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 1n5a_1_E 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 0.000 176.184 176.117 0.111 0.000 1.063 1 I CA 0.000 61.333 61.300 0.056 0.000 1.566 1 I CB 0.000 38.020 38.000 0.033 0.000 1.214 2 Q N 3.043 122.927 119.800 0.140 0.000 2.389 2 Q HA 0.598 4.938 4.340 0.000 0.000 0.277 2 Q C -1.463 174.664 176.000 0.212 0.000 1.082 2 Q CA -1.190 54.760 55.803 0.245 0.000 0.810 2 Q CB 2.734 31.632 28.738 0.266 0.000 1.374 2 Q HN 0.215 nan 8.270 nan 0.000 0.422 3 K N 1.431 121.991 120.400 0.267 0.000 2.206 3 K HA 0.336 4.656 4.320 0.000 0.000 0.264 3 K C -0.481 176.219 176.600 0.166 0.000 0.967 3 K CA -0.524 55.871 56.287 0.181 0.000 0.844 3 K CB 1.983 34.584 32.500 0.168 0.000 1.099 3 K HN 0.697 nan 8.250 nan 0.000 0.441 4 T N 3.013 117.629 114.554 0.103 0.000 2.832 4 T HA 0.260 4.610 4.350 0.000 0.000 0.296 4 T C -2.157 172.549 174.700 0.010 0.000 0.968 4 T CA -1.758 60.370 62.100 0.047 0.000 1.107 4 T CB 0.572 69.477 68.868 0.061 0.000 0.916 4 T HN 0.304 nan 8.240 nan 0.000 0.517 5 P HA 0.143 nan 4.420 nan 0.000 0.269 5 P C -0.855 176.449 177.300 0.007 0.000 1.209 5 P CA -0.276 62.811 63.100 -0.022 0.000 0.776 5 P CB 0.576 32.140 31.700 -0.228 0.000 0.876 6 Q N 2.130 121.953 119.800 0.038 0.000 2.307 6 Q HA 0.475 4.815 4.340 0.000 0.000 0.262 6 Q C -0.142 175.871 176.000 0.022 0.000 0.961 6 Q CA -0.668 55.149 55.803 0.023 0.000 0.882 6 Q CB 1.483 30.231 28.738 0.016 0.000 1.264 6 Q HN 0.405 nan 8.270 nan 0.000 0.446 7 I N 1.452 122.043 120.570 0.036 0.000 2.460 7 I HA 0.294 4.464 4.170 0.000 0.000 0.298 7 I C 0.081 176.271 176.117 0.122 0.000 0.989 7 I CA -0.302 61.036 61.300 0.064 0.000 1.173 7 I CB 1.549 39.571 38.000 0.036 0.000 1.338 7 I HN 0.283 nan 8.210 nan 0.000 0.456 8 Q N 4.081 124.009 119.800 0.214 0.000 2.285 8 Q HA 0.630 4.970 4.340 0.000 0.000 0.269 8 Q C -1.681 174.569 176.000 0.416 0.000 1.030 8 Q CA -0.723 55.264 55.803 0.306 0.000 0.788 8 Q CB 3.091 32.022 28.738 0.322 0.000 1.266 8 Q HN 0.426 nan 8.270 nan 0.000 0.438 9 V N 4.368 124.513 119.914 0.384 0.000 2.378 9 V HA 0.552 4.672 4.120 0.000 0.000 0.288 9 V C -1.151 175.224 176.094 0.468 0.000 1.016 9 V CA -0.653 61.823 62.300 0.293 0.000 0.840 9 V CB 0.260 32.220 31.823 0.228 0.000 0.994 9 V HN 0.691 nan 8.190 nan 0.000 0.431 10 Y N 1.859 122.235 120.300 0.126 0.000 2.638 10 Y HA 0.798 5.348 4.550 0.000 0.000 0.335 10 Y C -0.169 175.720 175.900 -0.018 0.000 1.155 10 Y CA -1.424 56.802 58.100 0.211 0.000 1.046 10 Y CB 1.089 39.649 38.460 0.167 0.000 1.303 10 Y HN 0.523 nan 8.280 nan 0.000 0.460 11 S N 1.342 117.105 115.700 0.105 0.000 2.616 11 S HA 0.383 4.853 4.470 0.000 0.000 0.277 11 S C 0.872 175.491 174.600 0.032 0.000 1.234 11 S CA -0.430 57.738 58.200 -0.053 0.000 1.028 11 S CB 1.909 65.218 63.200 0.182 0.000 0.988 11 S HN 1.063 nan 8.310 nan 0.000 0.522 12 R N 0.881 121.311 120.500 -0.116 0.000 2.090 12 R HA -0.009 4.331 4.340 0.000 0.000 0.228 12 R C 0.042 176.145 176.300 -0.329 0.000 1.110 12 R CA 0.923 56.876 56.100 -0.246 0.000 0.973 12 R CB -0.141 29.904 30.300 -0.426 0.000 0.869 12 R HN 0.803 nan 8.270 nan 0.000 0.440 13 H N 0.306 119.427 119.070 0.085 0.000 2.670 13 H HA 0.341 4.897 4.556 0.000 0.000 0.361 13 H C -2.392 173.012 175.328 0.127 0.000 1.169 13 H CA -2.710 53.387 56.048 0.082 0.000 1.198 13 H CB 1.482 31.273 29.762 0.048 0.000 1.700 13 H HN 0.106 nan 8.280 nan 0.000 0.542 14 P HA 0.013 nan 4.420 nan 0.000 0.264 14 P C -2.460 174.968 177.300 0.214 0.000 1.193 14 P CA -0.847 62.373 63.100 0.200 0.000 0.763 14 P CB -0.035 31.748 31.700 0.139 0.000 0.810 15 P HA 0.186 nan 4.420 nan 0.000 0.275 15 P C -0.504 176.901 177.300 0.175 0.000 1.228 15 P CA 0.280 63.559 63.100 0.300 0.000 0.786 15 P CB 1.208 33.249 31.700 0.568 0.000 0.927 16 E N 1.935 122.204 120.200 0.115 0.000 2.311 16 E HA 0.161 4.511 4.350 0.000 0.000 0.281 16 E C -0.920 175.702 176.600 0.037 0.000 0.905 16 E CA -0.702 55.738 56.400 0.067 0.000 0.778 16 E CB 1.071 30.793 29.700 0.038 0.000 1.240 16 E HN 0.292 nan 8.360 nan 0.000 0.410 17 N N 2.084 120.812 118.700 0.047 0.000 2.468 17 N HA 0.169 4.909 4.740 0.000 0.000 0.265 17 N C 0.816 176.326 175.510 -0.000 0.000 1.199 17 N CA 1.661 54.731 53.050 0.033 0.000 0.928 17 N CB 1.256 39.774 38.487 0.051 0.000 1.059 17 N HN 0.897 nan 8.380 nan 0.000 0.467 18 G N 1.640 110.424 108.800 -0.027 0.000 2.254 18 G HA2 -0.269 3.691 3.960 0.000 0.000 0.225 18 G HA3 -0.269 3.691 3.960 0.000 0.000 0.225 18 G C 0.266 175.130 174.900 -0.060 0.000 1.003 18 G CA -0.076 45.004 45.100 -0.034 0.000 0.622 18 G HN 0.573 nan 8.290 nan 0.000 0.507 19 K N 1.890 122.247 120.400 -0.073 0.000 2.248 19 K HA 0.512 4.832 4.320 0.000 0.000 0.281 19 K C -2.340 174.179 176.600 -0.135 0.000 1.054 19 K CA -2.049 54.190 56.287 -0.080 0.000 0.903 19 K CB 1.101 33.569 32.500 -0.053 0.000 1.077 19 K HN 0.019 nan 8.250 nan 0.000 0.474 20 P HA -0.023 nan 4.420 nan 0.000 0.265 20 P C -0.912 176.326 177.300 -0.104 0.000 1.187 20 P CA 0.190 63.213 63.100 -0.127 0.000 0.766 20 P CB 0.522 32.182 31.700 -0.066 0.000 0.820 21 N N 1.710 120.345 118.700 -0.108 0.000 3.179 21 N HA 0.422 5.163 4.740 0.000 0.000 0.250 21 N C -1.891 173.733 175.510 0.189 0.000 1.507 21 N CA -0.470 52.606 53.050 0.044 0.000 0.883 21 N CB 1.069 39.536 38.487 -0.033 0.000 1.435 21 N HN 0.116 nan 8.380 nan 0.000 0.532 22 I N 1.599 122.303 120.570 0.223 0.000 2.498 22 I HA 0.389 4.559 4.170 0.000 0.000 0.290 22 I C -0.805 175.247 176.117 -0.108 0.000 1.032 22 I CA -0.900 60.465 61.300 0.109 0.000 1.073 22 I CB 2.225 40.224 38.000 -0.003 0.000 1.251 22 I HN 0.384 nan 8.210 nan 0.000 0.426 23 L N 7.247 128.222 121.223 -0.413 0.000 2.307 23 L HA 0.528 4.868 4.340 0.000 0.000 0.284 23 L C -0.774 175.769 176.870 -0.544 0.000 1.023 23 L CA -0.060 54.277 54.840 -0.838 0.000 0.810 23 L CB 0.973 42.082 42.059 -1.584 0.000 1.231 23 L HN 0.458 nan 8.230 nan 0.000 0.423 24 N N 3.342 121.655 118.700 -0.646 0.000 2.399 24 N HA 0.353 5.093 4.740 0.000 0.000 0.295 24 N C -1.321 173.924 175.510 -0.442 0.000 1.048 24 N CA -0.330 52.378 53.050 -0.570 0.000 0.886 24 N CB 1.810 39.726 38.487 -0.950 0.000 1.185 24 N HN 0.629 nan 8.380 nan 0.000 0.487 25 c N 4.301 122.801 118.600 -0.166 0.000 2.301 25 c HA 0.353 4.923 4.570 0.000 0.000 0.313 25 c C -0.750 173.444 174.090 0.172 0.000 1.121 25 c CA -0.766 55.560 56.329 -0.005 0.000 1.507 25 c CB -1.740 40.755 42.510 -0.025 0.000 1.975 25 c HN 0.582 nan 8.230 nan 0.000 0.425 26 Y N 5.327 125.716 120.300 0.149 0.000 2.365 26 Y HA 0.564 5.114 4.550 0.000 0.000 0.340 26 Y C -0.291 175.720 175.900 0.186 0.000 1.016 26 Y CA -0.291 57.937 58.100 0.214 0.000 1.196 26 Y CB 1.052 39.704 38.460 0.320 0.000 1.167 26 Y HN 0.500 nan 8.280 nan 0.000 0.509 27 V N 6.849 126.819 119.914 0.092 0.000 2.350 27 V HA 0.458 4.578 4.120 0.000 0.000 0.285 27 V C 0.012 176.165 176.094 0.098 0.000 1.014 27 V CA -0.462 61.872 62.300 0.057 0.000 0.831 27 V CB 1.166 33.027 31.823 0.064 0.000 1.000 27 V HN 0.877 nan 8.190 nan 0.000 0.433 28 T N 1.138 115.681 114.554 -0.019 0.000 2.883 28 T HA 0.613 4.963 4.350 0.000 0.000 0.284 28 T C 0.042 174.811 174.700 0.116 0.000 1.041 28 T CA -0.511 61.581 62.100 -0.014 0.000 1.007 28 T CB 1.710 70.392 68.868 -0.309 0.000 1.220 28 T HN 0.358 nan 8.240 nan 0.000 0.552 29 Q N -0.600 119.209 119.800 0.015 0.000 2.481 29 Q HA -0.121 4.219 4.340 0.000 0.000 0.272 29 Q C -0.534 175.533 176.000 0.113 0.000 1.157 29 Q CA 1.129 56.952 55.803 0.033 0.000 0.935 29 Q CB -2.422 26.336 28.738 0.033 0.000 1.338 29 Q HN 0.698 nan 8.270 nan 0.000 0.494 30 F N -2.412 117.587 119.950 0.081 0.000 2.557 30 F HA 0.863 5.390 4.527 0.000 0.000 0.336 30 F C -0.024 175.965 175.800 0.314 0.000 1.058 30 F CA -1.214 56.808 58.000 0.038 0.000 0.988 30 F CB 1.489 40.331 39.000 -0.263 0.000 1.275 30 F HN 0.062 nan 8.300 nan 0.000 0.488 31 H N -0.279 119.081 119.070 0.484 0.000 3.139 31 H HA 0.395 4.951 4.556 0.000 0.000 0.325 31 H C -3.167 172.481 175.328 0.533 0.000 1.146 31 H CA -1.456 54.894 56.048 0.504 0.000 1.351 31 H CB 2.413 32.365 29.762 0.317 0.000 2.005 31 H HN 0.443 nan 8.280 nan 0.000 0.517 32 P HA 0.152 nan 4.420 nan 0.000 0.277 32 P C -2.227 175.058 177.300 -0.024 0.000 1.276 32 P CA -1.469 61.395 63.100 -0.393 0.000 0.788 32 P CB 0.443 32.005 31.700 -0.229 0.000 1.114 33 P HA -0.128 nan 4.420 nan 0.000 0.230 33 P C 0.452 177.784 177.300 0.053 0.000 1.158 33 P CA 1.196 64.044 63.100 -0.419 0.000 0.769 33 P CB -0.344 30.598 31.700 -1.264 0.000 0.807 34 H N 1.068 120.093 119.070 -0.076 0.000 2.975 34 H HA 0.307 4.864 4.556 0.000 0.000 0.303 34 H C -0.583 174.725 175.328 -0.034 0.000 1.023 34 H CA 0.292 56.298 56.048 -0.071 0.000 1.473 34 H CB -0.011 29.675 29.762 -0.127 0.000 1.498 34 H HN 0.041 nan 8.280 nan 0.000 0.549 35 I N 4.713 124.986 120.570 -0.495 0.000 2.775 35 I HA 0.164 4.334 4.170 0.000 0.000 0.295 35 I C -1.176 174.696 176.117 -0.408 0.000 1.287 35 I CA -0.604 60.465 61.300 -0.384 0.000 1.029 35 I CB 2.269 39.983 38.000 -0.477 0.000 1.282 35 I HN 0.606 nan 8.210 nan 0.000 0.426 36 E N 7.357 127.383 120.200 -0.290 0.000 2.133 36 E HA 0.549 4.899 4.350 0.000 0.000 0.274 36 E C -1.199 175.309 176.600 -0.154 0.000 0.930 36 E CA -0.530 55.749 56.400 -0.202 0.000 0.770 36 E CB 2.218 31.836 29.700 -0.136 0.000 1.104 36 E HN 0.385 nan 8.360 nan 0.000 0.403 37 I N 2.441 122.934 120.570 -0.129 0.000 2.509 37 I HA 0.300 4.470 4.170 0.000 0.000 0.293 37 I C -0.315 175.754 176.117 -0.080 0.000 1.020 37 I CA -0.614 60.623 61.300 -0.104 0.000 1.088 37 I CB 1.895 39.839 38.000 -0.093 0.000 1.267 37 I HN 0.353 nan 8.210 nan 0.000 0.430 38 Q N 5.837 125.595 119.800 -0.072 0.000 2.359 38 Q HA 0.627 4.967 4.340 0.000 0.000 0.274 38 Q C -1.559 174.406 176.000 -0.058 0.000 1.074 38 Q CA -0.789 54.978 55.803 -0.060 0.000 0.810 38 Q CB 3.083 31.790 28.738 -0.053 0.000 1.342 38 Q HN 0.574 nan 8.270 nan 0.000 0.427 39 M N 3.374 122.943 119.600 -0.051 0.000 2.528 39 M HA 0.568 5.048 4.480 0.000 0.000 0.321 39 M C -1.153 175.141 176.300 -0.010 0.000 1.153 39 M CA -0.705 54.569 55.300 -0.043 0.000 0.951 39 M CB 1.667 34.226 32.600 -0.068 0.000 1.705 39 M HN 0.443 nan 8.290 nan 0.000 0.451 40 L N 1.769 123.004 121.223 0.019 0.000 2.388 40 L HA 0.619 4.959 4.340 0.000 0.000 0.264 40 L C -0.626 176.277 176.870 0.055 0.000 0.998 40 L CA -0.810 54.048 54.840 0.029 0.000 0.817 40 L CB 2.519 44.583 42.059 0.008 0.000 1.338 40 L HN 0.614 nan 8.230 nan 0.000 0.414 41 K N 2.423 122.820 120.400 -0.006 0.000 2.413 41 K HA 0.303 4.623 4.320 0.000 0.000 0.257 41 K C -0.474 176.045 176.600 -0.134 0.000 0.946 41 K CA -0.523 55.662 56.287 -0.170 0.000 0.823 41 K CB 0.842 33.290 32.500 -0.087 0.000 1.109 41 K HN 0.645 nan 8.250 nan 0.000 0.427 42 N N 3.138 121.734 118.700 -0.173 0.000 2.708 42 N HA -0.246 4.494 4.740 0.000 0.000 0.251 42 N C 0.578 176.078 175.510 -0.017 0.000 1.017 42 N CA 1.566 54.571 53.050 -0.074 0.000 0.742 42 N CB -1.086 37.355 38.487 -0.076 0.000 0.943 42 N HN 1.116 nan 8.380 nan 0.000 0.539 43 G N -1.341 107.466 108.800 0.011 0.000 2.253 43 G HA2 -0.366 3.594 3.960 0.000 0.000 0.251 43 G HA3 -0.366 3.594 3.960 0.000 0.000 0.251 43 G C 0.075 174.982 174.900 0.012 0.000 0.998 43 G CA 0.853 45.970 45.100 0.028 0.000 0.621 43 G HN 0.662 nan 8.290 nan 0.000 0.524 44 K N 0.842 121.242 120.400 0.000 0.000 2.123 44 K HA 0.571 4.891 4.320 0.000 0.000 0.259 44 K C 0.301 176.903 176.600 0.003 0.000 0.960 44 K CA -0.822 55.465 56.287 0.001 0.000 0.872 44 K CB 0.743 33.244 32.500 0.000 0.000 1.079 44 K HN 0.061 nan 8.250 nan 0.000 0.440 45 K N 3.982 124.383 120.400 0.001 0.000 2.412 45 K HA 0.085 4.405 4.320 0.000 0.000 0.284 45 K C -0.418 176.185 176.600 0.004 0.000 1.046 45 K CA -0.070 56.215 56.287 -0.002 0.000 0.999 45 K CB 0.233 32.728 32.500 -0.008 0.000 0.941 45 K HN 0.500 nan 8.250 nan 0.000 0.474 46 I N 8.222 128.798 120.570 0.009 0.000 2.471 46 I HA 0.007 4.177 4.170 0.000 0.000 0.286 46 I C -0.909 175.206 176.117 -0.003 0.000 1.079 46 I CA -1.536 59.775 61.300 0.018 0.000 1.398 46 I CB 0.974 38.993 38.000 0.032 0.000 1.403 46 I HN 0.668 nan 8.210 nan 0.000 0.530 47 P HA -0.177 nan 4.420 nan 0.000 0.212 47 P C 0.351 177.637 177.300 -0.022 0.000 1.180 47 P CA 1.243 64.337 63.100 -0.009 0.000 0.906 47 P CB 0.170 31.869 31.700 -0.001 0.000 0.782 48 K N 1.073 121.459 120.400 -0.023 0.000 2.231 48 K HA 0.368 4.688 4.320 0.000 0.000 0.275 48 K C -1.341 175.216 176.600 -0.073 0.000 1.105 48 K CA -0.405 55.858 56.287 -0.040 0.000 0.931 48 K CB -0.231 32.252 32.500 -0.029 0.000 1.296 48 K HN -0.181 nan 8.250 nan 0.000 0.446 49 V N 5.022 124.880 119.914 -0.093 0.000 2.483 49 V HA 0.268 4.388 4.120 0.000 0.000 0.297 49 V C -0.289 175.691 176.094 -0.189 0.000 1.027 49 V CA -0.969 61.243 62.300 -0.146 0.000 0.855 49 V CB 1.526 33.280 31.823 -0.115 0.000 0.995 49 V HN 0.716 nan 8.190 nan 0.000 0.424 50 E N 3.671 123.666 120.200 -0.341 0.000 2.392 50 E HA 0.446 4.796 4.350 0.000 0.000 0.259 50 E C -0.617 175.836 176.600 -0.244 0.000 1.108 50 E CA -0.356 55.826 56.400 -0.364 0.000 0.916 50 E CB 1.436 30.658 29.700 -0.797 0.000 0.989 50 E HN 0.479 nan 8.360 nan 0.000 0.432 51 M N 1.106 120.644 119.600 -0.103 0.000 2.238 51 M HA 0.103 4.583 4.480 0.000 0.000 0.278 51 M C -0.861 175.460 176.300 0.034 0.000 1.040 51 M CA -0.216 55.072 55.300 -0.019 0.000 0.969 51 M CB 1.756 34.340 32.600 -0.028 0.000 1.694 51 M HN 0.476 nan 8.290 nan 0.000 0.472 52 S N 1.913 117.667 115.700 0.089 0.000 2.600 52 S HA 0.443 4.913 4.470 0.000 0.000 0.265 52 S C -0.243 174.392 174.600 0.057 0.000 1.325 52 S CA -0.732 57.524 58.200 0.093 0.000 1.002 52 S CB 0.452 63.733 63.200 0.135 0.000 0.921 52 S HN 0.668 nan 8.310 nan 0.000 0.554 53 D N 1.035 121.459 120.400 0.039 0.000 2.358 53 D HA 0.196 4.836 4.640 0.000 0.000 0.244 53 D C 0.545 176.845 176.300 0.001 0.000 1.163 53 D CA -0.215 53.797 54.000 0.020 0.000 0.945 53 D CB 0.415 41.225 40.800 0.016 0.000 1.152 53 D HN 0.796 nan 8.370 nan 0.000 0.451 54 M N -0.148 119.457 119.600 0.010 0.000 2.251 54 M HA 0.180 4.660 4.480 0.000 0.000 0.343 54 M C -0.725 175.564 176.300 -0.018 0.000 1.245 54 M CA 0.834 56.144 55.300 0.017 0.000 1.061 54 M CB 0.341 32.957 32.600 0.028 0.000 1.723 54 M HN -0.002 nan 8.290 nan 0.000 0.449 55 S N 3.568 119.188 115.700 -0.134 0.000 2.588 55 S HA 0.875 5.346 4.470 0.000 0.000 0.275 55 S C -1.173 173.279 174.600 -0.246 0.000 1.130 55 S CA -0.851 57.159 58.200 -0.317 0.000 0.855 55 S CB 1.571 64.335 63.200 -0.727 0.000 1.116 55 S HN 0.764 nan 8.310 nan 0.000 0.472 56 F N -0.874 118.967 119.950 -0.181 0.000 2.613 56 F HA 0.882 5.409 4.527 0.000 0.000 0.314 56 F C -0.275 175.556 175.800 0.051 0.000 1.075 56 F CA -0.840 57.048 58.000 -0.187 0.000 0.945 56 F CB 0.790 39.435 39.000 -0.591 0.000 1.310 56 F HN 0.408 nan 8.300 nan 0.000 0.467 57 S N 0.717 116.607 115.700 0.317 0.000 2.669 57 S HA 0.222 4.692 4.470 0.000 0.000 0.270 57 S C 0.986 175.602 174.600 0.027 0.000 1.225 57 S CA -0.532 57.746 58.200 0.130 0.000 0.991 57 S CB 1.318 64.537 63.200 0.032 0.000 0.987 57 S HN 0.860 nan 8.310 nan 0.000 0.552 58 K N 0.732 121.059 120.400 -0.120 0.000 2.519 58 K HA -0.133 4.187 4.320 0.000 0.000 0.196 58 K C 0.386 176.715 176.600 -0.452 0.000 1.041 58 K CA 1.681 57.800 56.287 -0.279 0.000 0.954 58 K CB -0.251 32.118 32.500 -0.219 0.000 0.774 58 K HN 0.583 nan 8.250 nan 0.000 0.480 59 D N -1.039 119.187 120.400 -0.289 0.000 2.340 59 D HA -0.092 4.548 4.640 0.000 0.000 0.217 59 D C -0.204 175.991 176.300 -0.175 0.000 1.081 59 D CA -0.251 53.571 54.000 -0.297 0.000 0.842 59 D CB -0.516 40.212 40.800 -0.120 0.000 0.934 59 D HN 0.556 nan 8.370 nan 0.000 0.511 60 W N 0.163 121.423 121.300 -0.066 0.000 1.619 60 W HA -0.269 4.391 4.660 0.000 0.000 0.250 60 W C 0.291 176.565 176.519 -0.408 0.000 1.014 60 W CA 0.280 57.450 57.345 -0.292 0.000 0.427 60 W CB -2.223 27.072 29.460 -0.275 0.000 2.027 60 W HN 0.184 nan 8.180 nan 0.000 1.216 61 S N 0.575 116.242 115.700 -0.056 0.000 2.610 61 S HA 0.721 5.191 4.470 0.000 0.000 0.273 61 S C -0.363 174.065 174.600 -0.288 0.000 1.274 61 S CA -0.708 57.415 58.200 -0.127 0.000 1.023 61 S CB 1.092 64.279 63.200 -0.021 0.000 0.962 61 S HN 0.067 nan 8.310 nan 0.000 0.523 62 F N 1.396 121.186 119.950 -0.266 0.000 2.378 62 F HA 0.593 5.120 4.527 0.000 0.000 0.325 62 F C 0.074 175.465 175.800 -0.681 0.000 1.097 62 F CA -0.658 57.047 58.000 -0.492 0.000 1.079 62 F CB 0.987 39.571 39.000 -0.694 0.000 1.240 62 F HN 0.761 nan 8.300 nan 0.000 0.519 63 Y N 0.282 120.477 120.300 -0.175 0.000 2.544 63 Y HA 0.788 5.338 4.550 0.000 0.000 0.342 63 Y C -1.810 174.215 175.900 0.208 0.000 1.062 63 Y CA -1.626 56.468 58.100 -0.009 0.000 1.023 63 Y CB 1.027 39.452 38.460 -0.058 0.000 1.308 63 Y HN 0.363 nan 8.280 nan 0.000 0.457 64 I N 3.850 124.671 120.570 0.419 0.000 2.828 64 I HA 0.411 4.581 4.170 0.000 0.000 0.302 64 I C -1.483 174.866 176.117 0.386 0.000 1.101 64 I CA -0.945 60.544 61.300 0.315 0.000 1.031 64 I CB 2.355 40.518 38.000 0.272 0.000 1.231 64 I HN 0.743 nan 8.210 nan 0.000 0.427 65 L N 5.066 126.494 121.223 0.343 0.000 2.325 65 L HA 0.783 5.123 4.340 0.000 0.000 0.281 65 L C -0.398 176.601 176.870 0.214 0.000 1.004 65 L CA -0.114 54.936 54.840 0.349 0.000 0.823 65 L CB 1.239 43.484 42.059 0.311 0.000 1.236 65 L HN 0.663 nan 8.230 nan 0.000 0.415 66 A N 4.790 127.699 122.820 0.147 0.000 2.325 66 A HA 0.848 5.168 4.320 0.000 0.000 0.333 66 A C -0.998 176.614 177.584 0.047 0.000 1.155 66 A CA -0.354 51.714 52.037 0.050 0.000 0.814 66 A CB 0.634 19.627 19.000 -0.012 0.000 1.206 66 A HN 0.977 nan 8.150 nan 0.000 0.482 67 H N -0.642 118.375 119.070 -0.089 0.000 3.017 67 H HA 0.813 5.369 4.556 0.000 0.000 0.346 67 H C -1.555 173.699 175.328 -0.123 0.000 1.286 67 H CA 0.007 55.967 56.048 -0.147 0.000 1.120 67 H CB 1.490 31.166 29.762 -0.142 0.000 1.860 67 H HN 0.828 nan 8.280 nan 0.000 0.542 68 T N 0.234 114.747 114.554 -0.069 0.000 2.840 68 T HA 0.203 4.553 4.350 0.000 0.000 0.317 68 T C -1.354 173.356 174.700 0.018 0.000 1.401 68 T CA -0.786 61.267 62.100 -0.077 0.000 1.028 68 T CB 1.713 70.511 68.868 -0.116 0.000 1.317 68 T HN 0.633 nan 8.240 nan 0.000 0.495 69 E N 2.292 122.525 120.200 0.054 0.000 2.384 69 E HA 0.454 4.804 4.350 0.000 0.000 0.266 69 E C -0.605 176.088 176.600 0.154 0.000 1.012 69 E CA 0.021 56.479 56.400 0.097 0.000 0.901 69 E CB 0.567 30.306 29.700 0.065 0.000 0.967 69 E HN 0.521 nan 8.360 nan 0.000 0.435 70 F N -1.303 118.561 119.950 -0.143 0.000 2.678 70 F HA 0.394 4.921 4.527 0.000 0.000 0.308 70 F C -1.372 174.329 175.800 -0.164 0.000 1.118 70 F CA -1.137 56.748 58.000 -0.192 0.000 0.959 70 F CB 1.362 40.091 39.000 -0.451 0.000 1.305 70 F HN 0.037 nan 8.300 nan 0.000 0.443 71 T N 4.975 119.235 114.554 -0.489 0.000 2.912 71 T HA 0.416 4.766 4.350 0.000 0.000 0.326 71 T C -2.857 171.565 174.700 -0.464 0.000 1.080 71 T CA -1.138 60.645 62.100 -0.528 0.000 1.000 71 T CB 1.089 69.846 68.868 -0.185 0.000 1.008 71 T HN 0.474 nan 8.240 nan 0.000 0.473 72 P HA 0.190 nan 4.420 nan 0.000 0.268 72 P C -0.139 177.196 177.300 0.059 0.000 1.204 72 P CA -0.101 62.927 63.100 -0.120 0.000 0.768 72 P CB 0.699 32.400 31.700 0.000 0.000 0.842 73 T N -1.661 113.012 114.554 0.197 0.000 2.926 73 T HA 0.278 4.628 4.350 0.000 0.000 0.289 73 T C 1.248 176.050 174.700 0.170 0.000 1.054 73 T CA -0.713 61.470 62.100 0.138 0.000 1.015 73 T CB 1.447 70.384 68.868 0.116 0.000 1.167 73 T HN 0.406 nan 8.240 nan 0.000 0.526 74 E N 0.114 120.381 120.200 0.111 0.000 2.274 74 E HA -0.071 4.279 4.350 0.000 0.000 0.194 74 E C 1.510 178.169 176.600 0.100 0.000 0.996 74 E CA 0.991 57.452 56.400 0.101 0.000 0.840 74 E CB -0.751 28.984 29.700 0.059 0.000 0.772 74 E HN 0.628 nan 8.360 nan 0.000 0.491 75 T N 0.926 115.534 114.554 0.091 0.000 2.976 75 T HA -0.021 4.330 4.350 0.000 0.000 0.257 75 T C 0.255 174.997 174.700 0.069 0.000 1.051 75 T CA 0.160 62.299 62.100 0.065 0.000 1.141 75 T CB -0.041 68.853 68.868 0.042 0.000 0.881 75 T HN 0.096 nan 8.240 nan 0.000 0.461 76 D N 2.923 123.379 120.400 0.093 0.000 2.425 76 D HA 0.150 4.790 4.640 0.000 0.000 0.247 76 D C 0.315 176.631 176.300 0.028 0.000 1.147 76 D CA 0.449 54.455 54.000 0.010 0.000 0.879 76 D CB 1.136 41.943 40.800 0.011 0.000 1.179 76 D HN 0.357 nan 8.370 nan 0.000 0.456 77 T N 0.078 114.587 114.554 -0.074 0.000 2.823 77 T HA 0.557 4.907 4.350 0.000 0.000 0.279 77 T C -0.512 174.145 174.700 -0.072 0.000 0.998 77 T CA -0.742 61.401 62.100 0.072 0.000 0.994 77 T CB 0.735 69.666 68.868 0.105 0.000 0.960 77 T HN 0.144 nan 8.240 nan 0.000 0.448 78 Y N 0.897 121.398 120.300 0.335 0.000 2.487 78 Y HA 0.768 5.318 4.550 0.000 0.000 0.337 78 Y C 0.473 176.503 175.900 0.217 0.000 1.076 78 Y CA -0.750 57.469 58.100 0.198 0.000 1.115 78 Y CB 2.209 40.683 38.460 0.023 0.000 1.235 78 Y HN 1.188 nan 8.280 nan 0.000 0.468 79 A N 0.478 123.423 122.820 0.207 0.000 2.599 79 A HA 0.696 5.016 4.320 0.000 0.000 0.290 79 A C -1.905 175.649 177.584 -0.050 0.000 1.101 79 A CA -0.741 51.305 52.037 0.015 0.000 0.674 79 A CB 1.166 20.009 19.000 -0.261 0.000 1.277 79 A HN 0.829 nan 8.150 nan 0.000 0.419 80 c N 0.594 119.130 118.600 -0.107 0.000 2.441 80 c HA 0.871 5.441 4.570 0.000 0.000 0.318 80 c C -0.304 173.721 174.090 -0.109 0.000 1.222 80 c CA -0.456 55.822 56.329 -0.085 0.000 1.474 80 c CB 0.780 43.258 42.510 -0.054 0.000 2.125 80 c HN 0.933 nan 8.230 nan 0.000 0.479 81 R N 4.948 125.394 120.500 -0.090 0.000 2.439 81 R HA 0.754 5.094 4.340 0.000 0.000 0.310 81 R C -1.810 174.443 176.300 -0.077 0.000 0.955 81 R CA -0.316 55.731 56.100 -0.089 0.000 0.853 81 R CB 1.492 31.746 30.300 -0.077 0.000 1.171 81 R HN 0.646 nan 8.270 nan 0.000 0.449 82 V N 4.335 124.203 119.914 -0.077 0.000 2.581 82 V HA 0.452 4.572 4.120 0.000 0.000 0.303 82 V C -0.396 175.658 176.094 -0.067 0.000 1.041 82 V CA -0.739 61.507 62.300 -0.090 0.000 0.907 82 V CB 1.892 33.647 31.823 -0.113 0.000 0.994 82 V HN 0.694 nan 8.190 nan 0.000 0.442 83 K N 3.661 124.020 120.400 -0.068 0.000 2.397 83 K HA 0.561 4.881 4.320 0.000 0.000 0.253 83 K C -1.457 175.148 176.600 0.009 0.000 0.932 83 K CA -0.593 55.678 56.287 -0.026 0.000 0.795 83 K CB 1.395 33.876 32.500 -0.032 0.000 1.159 83 K HN 0.955 nan 8.250 nan 0.000 0.424 84 H N 2.888 121.913 119.070 -0.075 0.000 3.079 84 H HA 0.092 4.648 4.556 0.000 0.000 0.356 84 H C -0.434 174.896 175.328 0.004 0.000 1.221 84 H CA -0.393 55.618 56.048 -0.062 0.000 1.185 84 H CB 2.115 31.806 29.762 -0.118 0.000 1.882 84 H HN 0.786 nan 8.280 nan 0.000 0.543 85 D N 1.573 121.686 120.400 -0.479 0.000 2.265 85 D HA -0.146 4.494 4.640 0.000 0.000 0.208 85 D C 1.694 177.983 176.300 -0.019 0.000 0.977 85 D CA 1.739 55.614 54.000 -0.208 0.000 0.871 85 D CB 0.205 40.866 40.800 -0.231 0.000 0.925 85 D HN 0.534 nan 8.370 nan 0.000 0.485 86 S N -0.633 115.181 115.700 0.191 0.000 2.561 86 S HA -0.008 4.462 4.470 0.000 0.000 0.225 86 S C 0.882 175.577 174.600 0.159 0.000 0.977 86 S CA 0.023 58.371 58.200 0.247 0.000 0.926 86 S CB -0.040 63.391 63.200 0.386 0.000 0.769 86 S HN 0.081 nan 8.310 nan 0.000 0.533 87 M N 0.593 120.272 119.600 0.133 0.000 2.321 87 M HA 0.605 5.085 4.480 0.000 0.000 0.315 87 M C 0.976 177.305 176.300 0.048 0.000 1.052 87 M CA -0.405 54.943 55.300 0.079 0.000 0.936 87 M CB 2.098 34.740 32.600 0.071 0.000 1.639 87 M HN 0.059 nan 8.290 nan 0.000 0.433 88 A N 1.668 124.509 122.820 0.036 0.000 1.933 88 A HA 0.002 4.322 4.320 0.000 0.000 0.218 88 A C 0.704 178.300 177.584 0.019 0.000 1.175 88 A CA 1.436 53.487 52.037 0.023 0.000 0.628 88 A CB 0.021 19.033 19.000 0.021 0.000 0.814 88 A HN 0.768 nan 8.150 nan 0.000 0.444 89 E N -0.972 119.240 120.200 0.020 0.000 2.336 89 E HA 0.475 4.826 4.350 0.000 0.000 0.267 89 E C -2.913 173.695 176.600 0.012 0.000 0.906 89 E CA -2.373 54.035 56.400 0.014 0.000 0.781 89 E CB 0.828 30.537 29.700 0.014 0.000 1.261 89 E HN 0.013 nan 8.360 nan 0.000 0.436 90 P HA 0.169 nan 4.420 nan 0.000 0.271 90 P C -0.652 176.640 177.300 -0.012 0.000 1.218 90 P CA -0.171 62.924 63.100 -0.008 0.000 0.780 90 P CB 0.622 32.312 31.700 -0.016 0.000 0.901 91 K N 1.224 121.611 120.400 -0.022 0.000 2.185 91 K HA 0.471 4.791 4.320 0.000 0.000 0.269 91 K C -0.821 175.743 176.600 -0.060 0.000 0.987 91 K CA -0.316 55.955 56.287 -0.027 0.000 0.865 91 K CB 0.653 33.143 32.500 -0.016 0.000 1.090 91 K HN 0.322 nan 8.250 nan 0.000 0.450 92 T N 3.085 117.590 114.554 -0.083 0.000 2.779 92 T HA 0.329 4.680 4.350 0.000 0.000 0.280 92 T C -1.320 173.242 174.700 -0.230 0.000 0.987 92 T CA -0.713 61.275 62.100 -0.187 0.000 0.966 92 T CB 1.264 69.988 68.868 -0.240 0.000 0.933 92 T HN 0.445 nan 8.240 nan 0.000 0.442 93 V N 4.280 124.051 119.914 -0.238 0.000 2.604 93 V HA 0.674 4.794 4.120 0.000 0.000 0.305 93 V C -1.641 174.313 176.094 -0.233 0.000 1.043 93 V CA -0.839 61.365 62.300 -0.160 0.000 0.888 93 V CB 1.055 32.879 31.823 0.002 0.000 0.995 93 V HN 0.793 nan 8.190 nan 0.000 0.429 94 Y N 4.486 124.853 120.300 0.112 0.000 2.299 94 Y HA 0.405 4.955 4.550 0.000 0.000 0.326 94 Y C 0.127 176.166 175.900 0.231 0.000 1.164 94 Y CA 0.080 58.273 58.100 0.156 0.000 1.234 94 Y CB 0.892 39.421 38.460 0.115 0.000 1.219 94 Y HN 0.897 nan 8.280 nan 0.000 0.497 95 W N 4.839 126.271 121.300 0.220 0.000 2.193 95 W HA 0.165 4.825 4.660 0.000 0.000 0.338 95 W C -0.569 176.059 176.519 0.182 0.000 1.310 95 W CA -0.419 57.024 57.345 0.164 0.000 1.243 95 W CB 0.457 30.005 29.460 0.148 0.000 1.165 95 W HN 0.450 nan 8.180 nan 0.000 0.566 96 D N 5.733 125.943 120.400 -0.317 0.000 2.469 96 D HA 0.119 4.759 4.640 0.000 0.000 0.251 96 D C 1.364 177.155 176.300 -0.848 0.000 1.173 96 D CA -0.522 53.203 54.000 -0.458 0.000 0.882 96 D CB 0.995 41.711 40.800 -0.140 0.000 1.129 96 D HN 0.672 nan 8.370 nan 0.000 0.549 97 R N 2.403 122.154 120.500 -1.247 0.000 2.170 97 R HA -0.163 4.177 4.340 0.000 0.000 0.242 97 R C -0.027 176.085 176.300 -0.312 0.000 1.145 97 R CA 1.375 56.878 56.100 -0.995 0.000 0.984 97 R CB -0.115 29.731 30.300 -0.757 0.000 0.869 97 R HN 0.133 nan 8.270 nan 0.000 0.455 98 D N -0.241 120.013 120.400 -0.243 0.000 2.340 98 D HA 0.201 4.841 4.640 0.000 0.000 0.220 98 D C 0.330 176.602 176.300 -0.046 0.000 1.039 98 D CA 0.659 54.600 54.000 -0.098 0.000 0.866 98 D CB 0.329 41.080 40.800 -0.082 0.000 0.913 98 D HN 0.241 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.575 119.600 -0.042 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 0.020 0.000 0.988 99 M CB 0.000 32.609 32.600 0.016 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411