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 1ezl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEASVDIQGN DQMQFNTNAI TVDKSAKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.544 177.584 -0.067 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 2 E N 0.721 120.878 120.200 -0.071 0.000 2.328 2 E HA 0.370 4.720 4.350 -0.000 0.000 0.265 2 E C 0.822 177.359 176.600 -0.105 0.000 1.057 2 E CA 0.724 57.087 56.400 -0.062 0.000 0.916 2 E CB 0.329 29.995 29.700 -0.056 0.000 0.993 2 E HN 2.166 nan 8.360 nan 0.000 0.446 3 A N 3.609 126.396 122.820 -0.054 0.000 2.681 3 A HA -0.232 4.088 4.320 -0.000 0.000 0.304 3 A C 0.169 177.459 177.584 -0.489 0.000 1.516 3 A CA 1.445 53.448 52.037 -0.056 0.000 0.837 3 A CB -1.791 17.203 19.000 -0.009 0.000 0.998 3 A HN 0.635 nan 8.150 nan 0.000 0.466 4 S N -1.895 113.469 115.700 -0.561 0.000 2.535 4 S HA 0.666 5.136 4.470 -0.000 0.000 0.272 4 S C -0.903 173.380 174.600 -0.528 0.000 1.149 4 S CA 0.086 57.820 58.200 -0.777 0.000 0.888 4 S CB 1.859 64.784 63.200 -0.459 0.000 1.110 4 S HN 1.778 nan 8.310 nan 0.000 0.463 5 V N 2.204 121.794 119.914 -0.540 0.000 2.789 5 V HA 0.621 4.741 4.120 -0.000 0.000 0.311 5 V C -1.579 174.360 176.094 -0.259 0.000 1.073 5 V CA -0.610 61.533 62.300 -0.262 0.000 0.921 5 V CB 2.174 33.962 31.823 -0.058 0.000 1.009 5 V HN 1.045 nan 8.190 nan 0.000 0.426 6 D N 5.084 125.381 120.400 -0.171 0.000 2.329 6 D HA 0.550 5.189 4.640 -0.000 0.000 0.232 6 D C -0.411 175.812 176.300 -0.127 0.000 1.088 6 D CA 0.340 54.252 54.000 -0.146 0.000 0.835 6 D CB 1.490 42.232 40.800 -0.096 0.000 1.078 6 D HN 0.648 nan 8.370 nan 0.000 0.495 7 I N 0.408 120.888 120.570 -0.150 0.000 2.994 7 I HA 0.466 4.635 4.170 -0.000 0.000 0.306 7 I C -1.635 174.464 176.117 -0.030 0.000 1.195 7 I CA -0.630 60.604 61.300 -0.110 0.000 1.001 7 I CB 2.148 40.014 38.000 -0.224 0.000 1.244 7 I HN 0.134 nan 8.210 nan 0.000 0.437 8 Q N 2.356 122.190 119.800 0.057 0.000 2.451 8 Q HA 0.694 5.034 4.340 -0.000 0.000 0.281 8 Q C -1.032 175.085 176.000 0.195 0.000 1.099 8 Q CA -0.958 54.904 55.803 0.097 0.000 0.806 8 Q CB 2.476 31.250 28.738 0.061 0.000 1.419 8 Q HN 0.883 nan 8.270 nan 0.000 0.427 9 G N 1.587 110.410 108.800 0.040 0.000 2.730 9 G HA2 0.418 4.378 3.960 -0.000 0.000 0.291 9 G HA3 0.418 4.378 3.960 -0.000 0.000 0.291 9 G C -0.950 173.686 174.900 -0.439 0.000 1.456 9 G CA -0.489 44.413 45.100 -0.330 0.000 0.996 9 G HN 0.590 nan 8.290 nan 0.000 0.528 10 N N 0.586 119.082 118.700 -0.340 0.000 2.566 10 N HA 0.291 5.031 4.740 -0.000 0.000 0.299 10 N C 0.251 175.718 175.510 -0.071 0.000 1.277 10 N CA -0.858 52.096 53.050 -0.159 0.000 0.965 10 N CB 0.993 39.448 38.487 -0.052 0.000 1.142 10 N HN 0.088 nan 8.380 nan 0.000 0.596 11 D N -1.528 118.900 120.400 0.047 0.000 2.363 11 D HA -0.014 4.626 4.640 -0.000 0.000 0.220 11 D C 0.191 176.494 176.300 0.006 0.000 0.994 11 D CA 0.789 54.843 54.000 0.089 0.000 0.890 11 D CB 0.041 40.901 40.800 0.100 0.000 0.906 11 D HN 0.451 nan 8.370 nan 0.000 0.530 12 Q N -0.506 119.272 119.800 -0.037 0.000 2.201 12 Q HA 0.303 4.642 4.340 -0.000 0.000 0.217 12 Q C 0.131 176.055 176.000 -0.126 0.000 0.860 12 Q CA -0.211 55.551 55.803 -0.069 0.000 0.984 12 Q CB -0.087 28.620 28.738 -0.051 0.000 1.095 12 Q HN 0.123 nan 8.270 nan 0.000 0.477 13 M N 0.348 119.854 119.600 -0.157 0.000 2.347 13 M HA -0.302 4.178 4.480 -0.000 0.000 0.198 13 M C -1.041 175.072 176.300 -0.311 0.000 0.549 13 M CA 0.790 55.937 55.300 -0.256 0.000 0.481 13 M CB -1.386 31.013 32.600 -0.335 0.000 1.393 13 M HN 0.253 nan 8.290 nan 0.000 0.905 14 Q N -0.721 118.873 119.800 -0.344 0.000 2.421 14 Q HA 0.769 5.109 4.340 -0.000 0.000 0.280 14 Q C -1.006 174.833 176.000 -0.269 0.000 1.085 14 Q CA -0.701 54.935 55.803 -0.278 0.000 0.807 14 Q CB 2.377 31.046 28.738 -0.115 0.000 1.405 14 Q HN 0.350 nan 8.270 nan 0.000 0.419 15 F N 0.920 120.855 119.950 -0.025 0.000 2.440 15 F HA 0.264 4.791 4.527 -0.001 0.000 0.328 15 F C 1.309 177.134 175.800 0.042 0.000 1.070 15 F CA -0.886 57.136 58.000 0.036 0.000 1.011 15 F CB 1.140 40.261 39.000 0.200 0.000 1.226 15 F HN 0.644 nan 8.300 nan 0.000 0.491 16 N N -0.444 118.412 118.700 0.261 0.000 2.171 16 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 16 N C 0.575 176.190 175.510 0.175 0.000 1.021 16 N CA 0.675 53.815 53.050 0.151 0.000 0.854 16 N CB -0.667 37.878 38.487 0.096 0.000 0.994 16 N HN 0.461 nan 8.380 nan 0.000 0.426 17 T N 0.067 114.754 114.554 0.222 0.000 2.943 17 T HA 0.427 4.777 4.350 -0.000 0.000 0.284 17 T C -0.296 174.629 174.700 0.376 0.000 1.015 17 T CA -0.765 61.477 62.100 0.238 0.000 1.042 17 T CB 0.611 69.587 68.868 0.180 0.000 1.055 17 T HN 0.447 nan 8.240 nan 0.000 0.500 18 N N 1.277 120.163 118.700 0.311 0.000 2.305 18 N HA 0.531 5.271 4.740 -0.000 0.000 0.248 18 N C -0.781 174.869 175.510 0.233 0.000 1.290 18 N CA -0.675 52.535 53.050 0.266 0.000 0.873 18 N CB 1.223 39.794 38.487 0.139 0.000 1.261 18 N HN 0.612 nan 8.380 nan 0.000 0.504 19 A N 0.341 123.373 122.820 0.354 0.000 2.500 19 A HA 0.598 4.918 4.320 -0.000 0.000 0.291 19 A C -1.803 175.962 177.584 0.302 0.000 1.048 19 A CA -0.527 51.697 52.037 0.311 0.000 0.791 19 A CB 0.684 19.785 19.000 0.168 0.000 1.309 19 A HN 0.164 nan 8.150 nan 0.000 0.397 20 I N 1.614 122.388 120.570 0.340 0.000 2.404 20 I HA 0.545 4.714 4.170 -0.000 0.000 0.293 20 I C 0.118 176.292 176.117 0.095 0.000 0.992 20 I CA 0.121 61.531 61.300 0.183 0.000 1.149 20 I CB 2.480 40.567 38.000 0.145 0.000 1.315 20 I HN 0.596 nan 8.210 nan 0.000 0.446 21 T N 5.458 120.033 114.554 0.034 0.000 2.779 21 T HA 0.595 4.945 4.350 -0.000 0.000 0.280 21 T C -0.431 174.195 174.700 -0.123 0.000 0.987 21 T CA -0.476 61.619 62.100 -0.008 0.000 0.966 21 T CB 1.363 70.248 68.868 0.029 0.000 0.933 21 T HN 0.159 nan 8.240 nan 0.000 0.442 22 V N 2.803 122.598 119.914 -0.198 0.000 2.581 22 V HA 0.435 4.555 4.120 -0.000 0.000 0.303 22 V C -0.175 175.851 176.094 -0.112 0.000 1.041 22 V CA -0.867 61.238 62.300 -0.325 0.000 0.907 22 V CB 2.101 33.624 31.823 -0.500 0.000 0.994 22 V HN 0.799 nan 8.190 nan 0.000 0.442 23 D N 1.926 122.295 120.400 -0.051 0.000 2.177 23 D HA 0.311 4.950 4.640 -0.000 0.000 0.247 23 D C 0.966 177.258 176.300 -0.013 0.000 1.063 23 D CA -0.330 53.664 54.000 -0.010 0.000 0.867 23 D CB 1.550 42.361 40.800 0.018 0.000 1.168 23 D HN 0.424 nan 8.370 nan 0.000 0.445 24 K N 0.506 120.904 120.400 -0.004 0.000 2.211 24 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 24 K C 1.387 177.987 176.600 -0.000 0.000 1.047 24 K CA 1.241 57.528 56.287 -0.001 0.000 0.935 24 K CB 0.047 32.552 32.500 0.008 0.000 0.728 24 K HN 0.441 nan 8.250 nan 0.000 0.452 25 S N -0.466 115.236 115.700 0.003 0.000 2.593 25 S HA 0.197 4.667 4.470 -0.000 0.000 0.217 25 S C 0.501 175.101 174.600 -0.000 0.000 0.966 25 S CA -0.394 57.807 58.200 0.001 0.000 0.914 25 S CB 0.376 63.577 63.200 0.003 0.000 0.776 25 S HN 0.179 nan 8.310 nan 0.000 0.523 26 A N 1.422 124.245 122.820 0.005 0.000 2.320 26 A HA 0.600 4.919 4.320 -0.000 0.000 0.287 26 A C 1.017 178.592 177.584 -0.015 0.000 1.181 26 A CA -0.663 51.379 52.037 0.008 0.000 0.831 26 A CB 0.567 19.612 19.000 0.074 0.000 1.102 26 A HN 0.184 nan 8.150 nan 0.000 0.513 27 K N 0.543 120.926 120.400 -0.028 0.000 2.097 27 K HA -0.036 4.283 4.320 -0.000 0.000 0.205 27 K C 0.661 177.225 176.600 -0.060 0.000 1.050 27 K CA 1.626 57.892 56.287 -0.035 0.000 0.938 27 K CB 0.060 32.540 32.500 -0.034 0.000 0.718 27 K HN 0.828 nan 8.250 nan 0.000 0.442 28 Q N -1.738 118.005 119.800 -0.094 0.000 2.495 28 Q HA 0.338 4.678 4.340 -0.000 0.000 0.287 28 Q C -1.367 174.506 176.000 -0.212 0.000 1.078 28 Q CA -0.875 54.822 55.803 -0.178 0.000 0.793 28 Q CB 1.928 30.571 28.738 -0.158 0.000 1.459 28 Q HN 0.017 nan 8.270 nan 0.000 0.422 29 F N 0.382 119.917 119.950 -0.691 0.000 2.557 29 F HA 0.426 4.953 4.527 -0.000 0.000 0.316 29 F C -1.079 174.360 175.800 -0.603 0.000 1.141 29 F CA -0.206 57.404 58.000 -0.649 0.000 0.922 29 F CB 2.029 40.624 39.000 -0.674 0.000 1.194 29 F HN 0.313 nan 8.300 nan 0.000 0.443 30 T N 5.703 119.704 114.554 -0.921 0.000 2.779 30 T HA 0.610 4.959 4.350 -0.000 0.000 0.280 30 T C -1.000 173.269 174.700 -0.720 0.000 0.987 30 T CA -0.571 61.167 62.100 -0.604 0.000 0.966 30 T CB 1.441 70.058 68.868 -0.417 0.000 0.933 30 T HN 0.341 nan 8.240 nan 0.000 0.442 31 V N 4.457 124.076 119.914 -0.491 0.000 2.409 31 V HA 0.455 4.574 4.120 -0.000 0.000 0.291 31 V C -0.201 175.632 176.094 -0.435 0.000 1.020 31 V CA -1.084 60.873 62.300 -0.571 0.000 0.848 31 V CB 1.461 32.723 31.823 -0.935 0.000 0.990 31 V HN 0.781 nan 8.190 nan 0.000 0.430 32 N N 3.953 122.438 118.700 -0.359 0.000 2.424 32 N HA 0.506 5.246 4.740 -0.000 0.000 0.271 32 N C -1.060 174.327 175.510 -0.205 0.000 0.985 32 N CA -0.416 52.494 53.050 -0.233 0.000 0.921 32 N CB 2.726 41.104 38.487 -0.182 0.000 1.149 32 N HN 0.575 nan 8.380 nan 0.000 0.492 33 L N 2.471 123.613 121.223 -0.136 0.000 2.296 33 L HA 0.433 4.773 4.340 -0.000 0.000 0.286 33 L C -0.193 176.693 176.870 0.028 0.000 1.023 33 L CA -0.233 54.576 54.840 -0.052 0.000 0.812 33 L CB 1.001 43.072 42.059 0.020 0.000 1.223 33 L HN 0.529 nan 8.230 nan 0.000 0.421 34 S N 2.729 118.464 115.700 0.058 0.000 2.536 34 S HA 0.448 4.917 4.470 -0.000 0.000 0.287 34 S C -0.851 173.855 174.600 0.176 0.000 1.101 34 S CA -0.728 57.534 58.200 0.103 0.000 0.950 34 S CB 1.364 64.601 63.200 0.061 0.000 1.056 34 S HN 0.714 nan 8.310 nan 0.000 0.481 35 H N 3.811 122.947 119.070 0.110 0.000 2.680 35 H HA 0.477 5.033 4.556 -0.000 0.000 0.260 35 H C -2.714 172.674 175.328 0.101 0.000 1.328 35 H CA -2.040 54.100 56.048 0.152 0.000 1.269 35 H CB 0.780 30.650 29.762 0.181 0.000 1.446 35 H HN 0.500 nan 8.280 nan 0.000 0.527 36 P HA 0.349 nan 4.420 nan 0.000 0.272 36 P C 0.326 177.783 177.300 0.262 0.000 1.230 36 P CA 0.449 63.665 63.100 0.193 0.000 0.788 36 P CB 1.506 33.268 31.700 0.103 0.000 0.949 37 G N 1.097 109.994 108.800 0.163 0.000 2.384 37 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.668 37 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.668 37 G C -0.134 174.814 174.900 0.080 0.000 1.280 37 G CA -0.294 44.890 45.100 0.141 0.000 0.992 37 G HN 0.481 nan 8.290 nan 0.000 0.512 38 N N -0.913 117.816 118.700 0.049 0.000 2.171 38 N HA 0.274 5.013 4.740 -0.000 0.000 0.212 38 N C 0.731 176.226 175.510 -0.025 0.000 1.184 38 N CA -0.178 52.874 53.050 0.004 0.000 0.888 38 N CB 0.226 38.719 38.487 0.010 0.000 1.038 38 N HN 0.433 nan 8.380 nan 0.000 0.517 39 L N 2.926 124.136 121.223 -0.022 0.000 2.380 39 L HA 0.307 4.646 4.340 -0.000 0.000 0.273 39 L C -1.917 174.870 176.870 -0.139 0.000 1.138 39 L CA -0.962 53.848 54.840 -0.050 0.000 0.832 39 L CB 0.631 42.683 42.059 -0.012 0.000 1.124 39 L HN -0.011 nan 8.230 nan 0.000 0.454 40 P HA 0.097 nan 4.420 nan 0.000 0.274 40 P C 0.099 177.353 177.300 -0.077 0.000 1.246 40 P CA -0.598 62.453 63.100 -0.081 0.000 0.795 40 P CB 0.762 32.447 31.700 -0.024 0.000 1.006 41 K N 2.435 122.810 120.400 -0.042 0.000 2.103 41 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 41 K C 1.364 178.058 176.600 0.156 0.000 1.048 41 K CA 1.976 58.276 56.287 0.021 0.000 0.930 41 K CB -0.879 31.664 32.500 0.072 0.000 0.716 41 K HN 0.385 nan 8.250 nan 0.000 0.444 42 N N 1.451 120.258 118.700 0.179 0.000 2.272 42 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 42 N C 1.616 177.360 175.510 0.390 0.000 1.014 42 N CA 1.794 55.020 53.050 0.293 0.000 0.870 42 N CB -0.304 38.285 38.487 0.170 0.000 0.975 42 N HN 0.253 nan 8.380 nan 0.000 0.433 43 V N -0.535 119.484 119.914 0.176 0.000 2.627 43 V HA 0.168 4.288 4.120 -0.000 0.000 0.239 43 V C 1.239 177.222 176.094 -0.185 0.000 1.077 43 V CA 0.690 63.058 62.300 0.114 0.000 1.103 43 V CB -0.202 31.647 31.823 0.043 0.000 0.802 43 V HN 0.176 nan 8.190 nan 0.000 0.482 44 M N 1.703 121.133 119.600 -0.283 0.000 3.080 44 M HA 0.511 4.991 4.480 -0.000 0.000 0.288 44 M C 0.400 176.364 176.300 -0.560 0.000 1.224 44 M CA -1.192 53.858 55.300 -0.417 0.000 0.787 44 M CB -0.140 32.395 32.600 -0.109 0.000 1.368 44 M HN 0.221 nan 8.290 nan 0.000 0.511 45 G N 1.009 109.361 108.800 -0.748 0.000 2.365 45 G HA2 0.333 4.293 3.960 -0.000 0.000 0.249 45 G HA3 0.333 4.293 3.960 -0.000 0.000 0.249 45 G C -0.737 174.000 174.900 -0.272 0.000 1.288 45 G CA -0.052 44.890 45.100 -0.265 0.000 0.887 45 G HN 0.571 nan 8.290 nan 0.000 0.524 46 H N 1.388 120.615 119.070 0.263 0.000 2.609 46 H HA 0.311 4.867 4.556 -0.000 0.000 0.344 46 H C -0.245 175.264 175.328 0.302 0.000 1.040 46 H CA -0.878 55.328 56.048 0.264 0.000 1.216 46 H CB 2.011 31.899 29.762 0.209 0.000 1.529 46 H HN 0.697 nan 8.280 nan 0.000 0.519 47 N N 1.057 120.018 118.700 0.435 0.000 2.381 47 N HA 0.222 4.962 4.740 -0.000 0.000 0.294 47 N C -1.304 174.466 175.510 0.434 0.000 1.216 47 N CA -0.974 52.300 53.050 0.373 0.000 0.803 47 N CB 1.751 40.415 38.487 0.295 0.000 1.372 47 N HN 0.573 nan 8.380 nan 0.000 0.500 48 W N 1.346 122.736 121.300 0.149 0.000 2.411 48 W HA 0.675 5.334 4.660 -0.000 0.000 0.317 48 W C -1.769 174.741 176.519 -0.016 0.000 1.030 48 W CA -0.577 56.812 57.345 0.073 0.000 1.239 48 W CB 1.036 30.462 29.460 -0.057 0.000 1.304 48 W HN 0.337 nan 8.180 nan 0.000 0.437 49 V N 7.571 127.161 119.914 -0.540 0.000 2.680 49 V HA 0.530 4.650 4.120 -0.000 0.000 0.309 49 V C -0.955 174.531 176.094 -1.014 0.000 1.052 49 V CA -1.083 60.813 62.300 -0.673 0.000 0.908 49 V CB 1.496 32.760 31.823 -0.931 0.000 1.001 49 V HN 0.446 nan 8.190 nan 0.000 0.431 50 L N 4.292 125.140 121.223 -0.626 0.000 2.365 50 L HA 0.953 5.293 4.340 -0.000 0.000 0.273 50 L C -0.129 176.660 176.870 -0.135 0.000 1.000 50 L CA 0.480 55.056 54.840 -0.440 0.000 0.819 50 L CB 2.022 43.825 42.059 -0.426 0.000 1.284 50 L HN 0.966 nan 8.230 nan 0.000 0.418 51 S N 0.871 116.600 115.700 0.049 0.000 2.636 51 S HA 0.686 5.156 4.470 -0.000 0.000 0.268 51 S C -0.507 174.211 174.600 0.197 0.000 1.159 51 S CA -0.252 58.032 58.200 0.141 0.000 0.815 51 S CB 0.875 64.194 63.200 0.199 0.000 1.130 51 S HN 0.829 nan 8.310 nan 0.000 0.471 52 T N -0.479 114.153 114.554 0.131 0.000 2.766 52 T HA 0.619 4.968 4.350 -0.000 0.000 0.295 52 T C 1.634 176.311 174.700 -0.038 0.000 1.024 52 T CA -0.240 61.848 62.100 -0.019 0.000 1.018 52 T CB 0.321 69.152 68.868 -0.061 0.000 1.002 52 T HN 1.328 nan 8.240 nan 0.000 0.532 53 A N 0.496 123.244 122.820 -0.121 0.000 2.015 53 A HA 0.230 4.550 4.320 -0.000 0.000 0.219 53 A C 2.490 180.017 177.584 -0.096 0.000 1.163 53 A CA 1.359 53.332 52.037 -0.105 0.000 0.646 53 A CB -1.308 17.616 19.000 -0.128 0.000 0.806 53 A HN 1.074 nan 8.150 nan 0.000 0.448 54 A N -0.193 122.577 122.820 -0.084 0.000 1.930 54 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 54 A C 1.528 179.078 177.584 -0.057 0.000 1.176 54 A CA 1.493 53.489 52.037 -0.068 0.000 0.632 54 A CB -0.278 18.688 19.000 -0.057 0.000 0.819 54 A HN 0.385 nan 8.150 nan 0.000 0.445 55 D N -0.812 119.567 120.400 -0.036 0.000 2.355 55 D HA -0.017 4.623 4.640 -0.000 0.000 0.218 55 D C 1.649 177.929 176.300 -0.034 0.000 1.004 55 D CA 0.466 54.457 54.000 -0.016 0.000 0.880 55 D CB -0.158 40.656 40.800 0.023 0.000 0.911 55 D HN 0.561 nan 8.370 nan 0.000 0.528 56 M N 0.390 119.932 119.600 -0.097 0.000 2.065 56 M HA -0.306 4.174 4.480 -0.000 0.000 0.259 56 M C 2.144 178.247 176.300 -0.329 0.000 1.069 56 M CA 1.683 56.816 55.300 -0.279 0.000 1.110 56 M CB 0.109 32.467 32.600 -0.403 0.000 1.328 56 M HN -0.180 nan 8.290 nan 0.000 0.405 57 Q N 0.181 119.848 119.800 -0.223 0.000 2.061 57 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 57 Q C 1.866 177.797 176.000 -0.114 0.000 0.984 57 Q CA 2.529 58.226 55.803 -0.177 0.000 0.846 57 Q CB -1.058 27.604 28.738 -0.126 0.000 0.902 57 Q HN 0.667 nan 8.270 nan 0.000 0.421 58 G N -0.599 108.157 108.800 -0.072 0.000 2.402 58 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.216 58 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.216 58 G C 1.475 176.370 174.900 -0.009 0.000 1.162 58 G CA 0.984 46.063 45.100 -0.034 0.000 0.777 58 G HN 0.297 nan 8.290 nan 0.000 0.539 59 V N 0.657 120.578 119.914 0.011 0.000 2.231 59 V HA -0.226 3.893 4.120 -0.000 0.000 0.248 59 V C 2.991 179.150 176.094 0.109 0.000 1.054 59 V CA 1.764 64.121 62.300 0.096 0.000 1.015 59 V CB -0.857 31.104 31.823 0.229 0.000 0.638 59 V HN 0.234 nan 8.190 nan 0.000 0.444 60 V N -0.130 119.797 119.914 0.022 0.000 2.231 60 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 60 V C 2.610 178.710 176.094 0.009 0.000 1.054 60 V CA 2.867 65.177 62.300 0.016 0.000 1.015 60 V CB -1.130 30.591 31.823 -0.169 0.000 0.638 60 V HN 0.660 nan 8.190 nan 0.000 0.444 61 T N -0.317 114.220 114.554 -0.028 0.000 2.624 61 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 61 T C 1.657 176.360 174.700 0.006 0.000 1.041 61 T CA 2.004 64.093 62.100 -0.019 0.000 1.159 61 T CB -0.484 68.367 68.868 -0.027 0.000 0.863 61 T HN 0.504 nan 8.240 nan 0.000 0.434 62 D N 0.569 120.978 120.400 0.015 0.000 2.117 62 D HA -0.015 4.625 4.640 -0.000 0.000 0.198 62 D C 2.407 178.734 176.300 0.045 0.000 0.982 62 D CA 1.256 55.270 54.000 0.023 0.000 0.828 62 D CB -0.827 39.984 40.800 0.018 0.000 0.967 62 D HN 0.496 nan 8.370 nan 0.000 0.464 63 G N 0.978 109.821 108.800 0.071 0.000 2.448 63 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.219 63 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.219 63 G C 1.532 176.542 174.900 0.183 0.000 1.127 63 G CA 0.690 45.856 45.100 0.110 0.000 0.766 63 G HN 0.241 nan 8.290 nan 0.000 0.552 64 M N 0.916 120.593 119.600 0.127 0.000 2.175 64 M HA 0.140 4.620 4.480 -0.000 0.000 0.264 64 M C 2.528 178.927 176.300 0.166 0.000 1.063 64 M CA 1.599 56.967 55.300 0.112 0.000 1.119 64 M CB -0.053 32.532 32.600 -0.026 0.000 1.377 64 M HN 0.222 nan 8.290 nan 0.000 0.415 65 A N -0.658 122.214 122.820 0.087 0.000 2.168 65 A HA -0.010 4.309 4.320 -0.000 0.000 0.215 65 A C 2.025 179.631 177.584 0.037 0.000 1.152 65 A CA 1.406 53.474 52.037 0.052 0.000 0.716 65 A CB -0.542 18.473 19.000 0.024 0.000 0.794 65 A HN 0.592 nan 8.150 nan 0.000 0.465 66 S N -1.083 114.640 115.700 0.039 0.000 2.414 66 S HA 0.378 4.847 4.470 -0.000 0.000 0.227 66 S C 1.090 175.604 174.600 -0.142 0.000 1.022 66 S CA 0.923 59.100 58.200 -0.039 0.000 0.958 66 S CB -0.243 62.934 63.200 -0.039 0.000 0.797 66 S HN 1.695 nan 8.310 nan 0.000 0.493 67 G N 0.557 109.210 108.800 -0.244 0.000 2.675 67 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 67 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 67 G C 0.021 174.297 174.900 -1.041 0.000 1.215 67 G CA -0.291 44.538 45.100 -0.452 0.000 0.777 67 G HN 0.217 nan 8.290 nan 0.000 0.638 68 L N 1.098 121.758 121.223 -0.939 0.000 2.013 68 L HA -0.060 4.279 4.340 -0.000 0.000 0.212 68 L C 2.900 179.547 176.870 -0.373 0.000 1.073 68 L CA 3.233 57.671 54.840 -0.670 0.000 0.753 68 L CB -0.597 41.378 42.059 -0.140 0.000 0.890 68 L HN 0.946 nan 8.230 nan 0.000 0.432 69 D N -0.786 119.464 120.400 -0.249 0.000 2.203 69 D HA -0.278 4.362 4.640 -0.000 0.000 0.199 69 D C 1.352 177.570 176.300 -0.136 0.000 0.997 69 D CA 1.637 55.552 54.000 -0.142 0.000 0.863 69 D CB -0.234 40.507 40.800 -0.100 0.000 0.928 69 D HN 0.382 nan 8.370 nan 0.000 0.458 70 K N -0.147 120.134 120.400 -0.198 0.000 2.374 70 K HA 0.026 4.346 4.320 -0.000 0.000 0.196 70 K C -0.197 176.321 176.600 -0.137 0.000 1.023 70 K CA 0.157 56.361 56.287 -0.138 0.000 1.103 70 K CB 0.545 32.967 32.500 -0.129 0.000 0.848 70 K HN 0.009 nan 8.250 nan 0.000 0.528 71 D N -0.194 120.081 120.400 -0.208 0.000 3.068 71 D HA -0.192 4.448 4.640 -0.000 0.000 0.218 71 D C -0.763 175.534 176.300 -0.004 0.000 1.145 71 D CA 0.584 54.535 54.000 -0.081 0.000 0.896 71 D CB -1.733 39.101 40.800 0.058 0.000 1.105 71 D HN 0.249 nan 8.370 nan 0.000 0.423 72 Y N -2.514 117.783 120.300 -0.006 0.000 3.825 72 Y HA -0.255 4.295 4.550 -0.000 0.000 0.221 72 Y C 0.269 176.170 175.900 0.002 0.000 1.195 72 Y CA 0.631 58.718 58.100 -0.023 0.000 1.699 72 Y CB -1.191 37.237 38.460 -0.053 0.000 1.531 72 Y HN 0.399 nan 8.280 nan 0.000 0.640 73 L N 0.825 122.079 121.223 0.051 0.000 2.404 73 L HA 0.302 4.642 4.340 -0.000 0.000 0.272 73 L C 0.144 176.995 176.870 -0.031 0.000 0.980 73 L CA -0.856 53.981 54.840 -0.004 0.000 0.836 73 L CB 1.619 43.636 42.059 -0.070 0.000 1.238 73 L HN 0.101 nan 8.230 nan 0.000 0.408 74 K N 7.306 127.696 120.400 -0.018 0.000 2.419 74 K HA 0.177 4.497 4.320 -0.000 0.000 0.282 74 K C -2.180 174.398 176.600 -0.038 0.000 1.056 74 K CA -1.056 55.219 56.287 -0.019 0.000 1.035 74 K CB 0.684 33.181 32.500 -0.005 0.000 0.921 74 K HN 0.302 nan 8.250 nan 0.000 0.472 75 P HA -0.030 nan 4.420 nan 0.000 0.268 75 P C -0.614 176.680 177.300 -0.010 0.000 1.205 75 P CA 0.483 63.571 63.100 -0.018 0.000 0.771 75 P CB 0.414 32.111 31.700 -0.005 0.000 0.858 76 D N -0.833 119.567 120.400 -0.000 0.000 3.076 76 D HA -0.223 4.417 4.640 -0.000 0.000 0.218 76 D C -0.329 175.971 176.300 0.001 0.000 1.156 76 D CA 0.982 54.987 54.000 0.010 0.000 0.921 76 D CB -2.672 38.136 40.800 0.014 0.000 1.113 76 D HN 0.343 nan 8.370 nan 0.000 0.418 77 D N 0.367 120.756 120.400 -0.017 0.000 2.349 77 D HA 0.175 4.815 4.640 -0.000 0.000 0.266 77 D C 1.378 177.677 176.300 -0.002 0.000 1.293 77 D CA 0.767 54.759 54.000 -0.013 0.000 0.926 77 D CB 0.697 41.480 40.800 -0.028 0.000 1.090 77 D HN 0.318 nan 8.370 nan 0.000 0.502 78 S N 3.639 119.346 115.700 0.011 0.000 2.547 78 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 78 S C 1.544 176.159 174.600 0.026 0.000 0.980 78 S CA 0.401 58.614 58.200 0.021 0.000 0.941 78 S CB -0.003 63.211 63.200 0.022 0.000 0.763 78 S HN 0.475 nan 8.310 nan 0.000 0.532 79 R N 0.272 120.785 120.500 0.022 0.000 2.275 79 R HA 0.251 4.591 4.340 -0.000 0.000 0.199 79 R C -0.302 176.020 176.300 0.037 0.000 0.989 79 R CA 0.124 56.245 56.100 0.034 0.000 1.016 79 R CB 0.106 30.428 30.300 0.036 0.000 0.918 79 R HN 0.294 nan 8.270 nan 0.000 0.473 80 V N 1.539 121.460 119.914 0.013 0.000 2.432 80 V HA 0.104 4.224 4.120 -0.000 0.000 0.275 80 V C 1.247 177.348 176.094 0.011 0.000 1.043 80 V CA -0.062 62.233 62.300 -0.008 0.000 0.925 80 V CB 1.614 33.390 31.823 -0.079 0.000 0.985 80 V HN 0.202 nan 8.190 nan 0.000 0.466 81 I N 3.532 124.090 120.570 -0.020 0.000 3.226 81 I HA 0.359 4.529 4.170 -0.000 0.000 0.277 81 I C 0.854 176.906 176.117 -0.108 0.000 1.243 81 I CA 0.797 62.062 61.300 -0.058 0.000 1.459 81 I CB 0.187 38.115 38.000 -0.120 0.000 1.093 81 I HN 0.756 nan 8.210 nan 0.000 0.453 82 A N 0.549 123.345 122.820 -0.041 0.000 2.602 82 A HA 0.541 4.860 4.320 -0.000 0.000 0.301 82 A C -1.228 176.492 177.584 0.227 0.000 0.972 82 A CA -0.644 51.428 52.037 0.058 0.000 0.704 82 A CB 0.314 19.185 19.000 -0.214 0.000 1.264 82 A HN 0.500 nan 8.150 nan 0.000 0.410 83 H N -1.433 117.702 119.070 0.107 0.000 3.024 83 H HA 0.809 5.365 4.556 -0.000 0.000 0.324 83 H C -0.143 175.278 175.328 0.155 0.000 1.347 83 H CA -0.304 55.833 56.048 0.149 0.000 1.182 83 H CB 0.899 30.690 29.762 0.047 0.000 1.889 83 H HN 1.208 nan 8.280 nan 0.000 0.528 84 T N -1.039 113.617 114.554 0.171 0.000 2.880 84 T HA 0.460 4.809 4.350 -0.000 0.000 0.279 84 T C 0.054 174.832 174.700 0.130 0.000 0.990 84 T CA -1.241 60.899 62.100 0.067 0.000 0.938 84 T CB 1.101 70.061 68.868 0.154 0.000 1.206 84 T HN 0.626 nan 8.240 nan 0.000 0.573 85 K N -0.286 120.178 120.400 0.106 0.000 2.155 85 K HA 0.472 4.792 4.320 -0.000 0.000 0.237 85 K C -0.517 176.196 176.600 0.189 0.000 1.040 85 K CA -0.804 55.570 56.287 0.145 0.000 0.912 85 K CB 0.502 33.057 32.500 0.093 0.000 1.137 85 K HN 0.518 nan 8.250 nan 0.000 0.498 86 L N 2.052 123.387 121.223 0.187 0.000 2.264 86 L HA 0.366 4.706 4.340 -0.000 0.000 0.289 86 L C -0.450 176.528 176.870 0.181 0.000 1.044 86 L CA -0.286 54.689 54.840 0.225 0.000 0.807 86 L CB 0.383 42.596 42.059 0.257 0.000 1.192 86 L HN 0.531 nan 8.230 nan 0.000 0.425 87 I N 2.132 122.822 120.570 0.199 0.000 2.603 87 I HA 0.880 5.049 4.170 -0.000 0.000 0.300 87 I C 0.464 176.643 176.117 0.103 0.000 1.017 87 I CA -0.635 60.752 61.300 0.144 0.000 1.098 87 I CB 1.716 39.808 38.000 0.153 0.000 1.279 87 I HN 0.614 nan 8.210 nan 0.000 0.437 88 G N 2.491 111.265 108.800 -0.043 0.000 2.510 88 G HA2 0.415 4.375 3.960 -0.000 0.000 0.280 88 G HA3 0.415 4.375 3.960 -0.000 0.000 0.280 88 G C -0.274 174.268 174.900 -0.597 0.000 1.386 88 G CA -0.336 44.600 45.100 -0.274 0.000 1.047 88 G HN 0.920 nan 8.290 nan 0.000 0.527 89 S N -1.685 113.581 115.700 -0.723 0.000 2.565 89 S HA 0.440 4.910 4.470 -0.000 0.000 0.276 89 S C 1.204 175.709 174.600 -0.159 0.000 1.326 89 S CA 0.653 58.514 58.200 -0.564 0.000 1.045 89 S CB 0.844 63.856 63.200 -0.314 0.000 0.918 89 S HN 2.427 nan 8.310 nan 0.000 0.505 90 G N 1.579 110.370 108.800 -0.015 0.000 2.160 90 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.251 90 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.251 90 G C -0.169 174.739 174.900 0.014 0.000 1.008 90 G CA 0.574 45.684 45.100 0.016 0.000 0.724 90 G HN 0.848 nan 8.290 nan 0.000 0.514 91 E N -0.985 119.230 120.200 0.026 0.000 2.303 91 E HA 0.789 5.139 4.350 -0.000 0.000 0.254 91 E C 0.075 176.714 176.600 0.066 0.000 0.979 91 E CA -0.864 55.556 56.400 0.033 0.000 0.843 91 E CB 1.217 30.932 29.700 0.025 0.000 1.245 91 E HN 0.192 nan 8.360 nan 0.000 0.413 92 K N 0.378 120.809 120.400 0.052 0.000 2.522 92 K HA 0.507 4.827 4.320 -0.000 0.000 0.275 92 K C -2.155 174.467 176.600 0.036 0.000 1.006 92 K CA -0.449 55.866 56.287 0.047 0.000 0.890 92 K CB 2.054 34.567 32.500 0.022 0.000 1.475 92 K HN 0.376 nan 8.250 nan 0.000 0.441 93 D N -0.545 119.867 120.400 0.020 0.000 2.783 93 D HA 0.467 5.106 4.640 -0.000 0.000 0.253 93 D C -1.973 174.307 176.300 -0.033 0.000 1.206 93 D CA -0.149 53.853 54.000 0.004 0.000 0.740 93 D CB 1.500 42.320 40.800 0.033 0.000 1.313 93 D HN 0.632 nan 8.370 nan 0.000 0.427 94 S N -0.073 115.594 115.700 -0.054 0.000 2.579 94 S HA 0.797 5.267 4.470 -0.000 0.000 0.272 94 S C -1.564 172.987 174.600 -0.081 0.000 1.141 94 S CA -0.844 57.297 58.200 -0.098 0.000 0.843 94 S CB 1.860 64.987 63.200 -0.121 0.000 1.122 94 S HN 0.581 nan 8.310 nan 0.000 0.468 95 V N 0.987 120.846 119.914 -0.093 0.000 2.789 95 V HA 0.795 4.915 4.120 -0.000 0.000 0.311 95 V C -1.271 174.832 176.094 0.014 0.000 1.073 95 V CA -0.018 62.276 62.300 -0.011 0.000 0.921 95 V CB 2.269 34.127 31.823 0.059 0.000 1.009 95 V HN 1.107 nan 8.190 nan 0.000 0.426 96 T N 7.441 122.026 114.554 0.051 0.000 2.841 96 T HA 0.702 5.052 4.350 -0.000 0.000 0.285 96 T C -0.976 173.793 174.700 0.115 0.000 0.991 96 T CA -0.135 61.953 62.100 -0.020 0.000 0.966 96 T CB 0.834 69.652 68.868 -0.083 0.000 0.962 96 T HN 0.633 nan 8.240 nan 0.000 0.438 97 F N 0.026 119.991 119.950 0.025 0.000 2.588 97 F HA 0.754 5.280 4.527 -0.001 0.000 0.314 97 F C -0.325 175.504 175.800 0.047 0.000 1.069 97 F CA -1.541 56.487 58.000 0.047 0.000 0.931 97 F CB 0.799 39.848 39.000 0.081 0.000 1.260 97 F HN 0.307 nan 8.300 nan 0.000 0.465 98 D N 1.190 121.639 120.400 0.081 0.000 2.458 98 D HA 0.135 4.775 4.640 -0.000 0.000 0.243 98 D C 0.841 177.154 176.300 0.023 0.000 1.146 98 D CA 0.034 54.042 54.000 0.014 0.000 0.877 98 D CB 1.610 42.442 40.800 0.054 0.000 1.176 98 D HN 0.458 nan 8.370 nan 0.000 0.461 99 V N 3.024 122.908 119.914 -0.049 0.000 3.444 99 V HA -0.123 3.997 4.120 -0.000 0.000 0.271 99 V C 2.151 178.258 176.094 0.023 0.000 1.188 99 V CA 1.404 63.691 62.300 -0.023 0.000 1.168 99 V CB -0.753 31.038 31.823 -0.053 0.000 0.810 99 V HN 0.700 nan 8.190 nan 0.000 0.500 100 S N 0.115 115.835 115.700 0.033 0.000 2.522 100 S HA -0.071 4.398 4.470 -0.000 0.000 0.227 100 S C 1.678 176.309 174.600 0.052 0.000 0.986 100 S CA 0.549 58.771 58.200 0.036 0.000 0.929 100 S CB -0.316 62.902 63.200 0.031 0.000 0.769 100 S HN 0.641 nan 8.310 nan 0.000 0.529 101 K N 0.590 121.035 120.400 0.076 0.000 2.555 101 K HA 0.223 4.543 4.320 -0.000 0.000 0.193 101 K C -0.023 176.603 176.600 0.044 0.000 1.032 101 K CA 0.293 56.626 56.287 0.078 0.000 1.004 101 K CB -0.183 32.383 32.500 0.110 0.000 0.804 101 K HN 0.466 nan 8.250 nan 0.000 0.496 102 L N 1.124 122.351 121.223 0.008 0.000 2.331 102 L HA 0.388 4.727 4.340 -0.000 0.000 0.275 102 L C -0.297 176.616 176.870 0.072 0.000 1.022 102 L CA -0.986 53.826 54.840 -0.047 0.000 0.812 102 L CB 1.340 43.245 42.059 -0.256 0.000 1.257 102 L HN -0.104 nan 8.230 nan 0.000 0.435 103 K N 1.347 121.859 120.400 0.186 0.000 2.316 103 K HA 0.362 4.682 4.320 -0.000 0.000 0.251 103 K C -0.640 176.062 176.600 0.171 0.000 0.934 103 K CA -0.766 55.611 56.287 0.150 0.000 0.802 103 K CB 2.016 34.597 32.500 0.135 0.000 1.171 103 K HN 0.361 nan 8.250 nan 0.000 0.426 104 E N 1.448 121.712 120.200 0.107 0.000 2.452 104 E HA 0.112 4.462 4.350 -0.000 0.000 0.261 104 E C 0.556 177.203 176.600 0.078 0.000 0.987 104 E CA 1.920 58.374 56.400 0.090 0.000 0.926 104 E CB 0.433 30.167 29.700 0.057 0.000 0.934 104 E HN 0.813 nan 8.360 nan 0.000 0.452 105 G N 3.030 111.871 108.800 0.069 0.000 2.221 105 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.265 105 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.265 105 G C 0.119 175.015 174.900 -0.007 0.000 1.041 105 G CA 0.653 45.770 45.100 0.029 0.000 0.807 105 G HN 0.505 nan 8.290 nan 0.000 0.502 106 E N -0.745 119.445 120.200 -0.017 0.000 2.227 106 E HA 0.635 4.985 4.350 -0.000 0.000 0.268 106 E C -0.109 176.234 176.600 -0.427 0.000 0.907 106 E CA -0.807 55.483 56.400 -0.184 0.000 0.786 106 E CB 1.023 30.652 29.700 -0.120 0.000 1.191 106 E HN 0.270 nan 8.360 nan 0.000 0.411 107 Q N 2.109 121.592 119.800 -0.528 0.000 2.307 107 Q HA 0.321 4.661 4.340 -0.000 0.000 0.262 107 Q C -1.594 173.987 176.000 -0.698 0.000 0.961 107 Q CA -0.535 54.981 55.803 -0.478 0.000 0.882 107 Q CB 1.294 29.903 28.738 -0.215 0.000 1.264 107 Q HN 0.417 nan 8.270 nan 0.000 0.446 108 Y N 1.839 122.154 120.300 0.024 0.000 2.341 108 Y HA 0.482 5.032 4.550 -0.000 0.000 0.337 108 Y C -0.073 175.843 175.900 0.026 0.000 1.014 108 Y CA -0.943 57.176 58.100 0.032 0.000 1.111 108 Y CB 0.952 39.444 38.460 0.053 0.000 1.194 108 Y HN 0.351 nan 8.280 nan 0.000 0.462 109 M N 4.709 124.373 119.600 0.108 0.000 2.508 109 M HA 0.434 4.914 4.480 -0.000 0.000 0.327 109 M C -0.894 175.455 176.300 0.081 0.000 1.160 109 M CA -1.345 53.972 55.300 0.030 0.000 0.980 109 M CB 1.221 33.818 32.600 -0.004 0.000 1.693 109 M HN 0.654 nan 8.290 nan 0.000 0.452 110 F N 1.899 121.829 119.950 -0.034 0.000 2.532 110 F HA 0.932 5.458 4.527 -0.000 0.000 0.321 110 F C -1.111 174.643 175.800 -0.077 0.000 1.089 110 F CA -1.199 56.529 58.000 -0.454 0.000 0.926 110 F CB 1.175 39.522 39.000 -1.088 0.000 1.168 110 F HN 0.533 nan 8.300 nan 0.000 0.459 111 F N 0.735 120.615 119.950 -0.117 0.000 2.831 111 F HA 0.690 5.217 4.527 -0.000 0.000 0.318 111 F C -1.621 174.302 175.800 0.206 0.000 1.174 111 F CA -1.975 56.087 58.000 0.104 0.000 0.918 111 F CB 0.660 39.660 39.000 0.000 0.000 1.364 111 F HN 0.843 nan 8.300 nan 0.000 0.475 112 C N 1.122 120.700 119.300 0.463 0.000 2.411 112 C HA 0.675 5.135 4.460 -0.000 0.000 0.330 112 C C 1.219 176.451 174.990 0.403 0.000 1.224 112 C CA 0.574 59.812 59.018 0.367 0.000 1.770 112 C CB 0.941 28.910 27.740 0.381 0.000 2.297 112 C HN 1.056 nan 8.230 nan 0.000 0.507 113 T N 1.501 116.236 114.554 0.301 0.000 3.069 113 T HA 0.195 4.544 4.350 -0.000 0.000 0.252 113 T C 0.248 175.015 174.700 0.112 0.000 1.053 113 T CA -0.203 62.068 62.100 0.285 0.000 0.964 113 T CB -0.373 68.661 68.868 0.276 0.000 1.005 113 T HN 0.636 nan 8.240 nan 0.000 0.532 114 F N 3.704 123.582 119.950 -0.121 0.000 2.578 114 F HA 0.304 4.831 4.527 -0.001 0.000 0.376 114 F C -2.251 173.194 175.800 -0.592 0.000 1.085 114 F CA -2.342 55.370 58.000 -0.481 0.000 1.260 114 F CB 0.370 38.991 39.000 -0.633 0.000 1.095 114 F HN -0.027 nan 8.300 nan 0.000 0.573 115 P HA 0.001 nan 4.420 nan 0.000 0.249 115 P C 0.449 177.712 177.300 -0.062 0.000 1.140 115 P CA 2.038 64.809 63.100 -0.549 0.000 0.803 115 P CB -0.073 31.139 31.700 -0.813 0.000 0.745 116 G N 2.862 111.693 108.800 0.052 0.000 2.308 116 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.221 116 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.221 116 G C 1.087 176.175 174.900 0.312 0.000 1.032 116 G CA 0.119 45.342 45.100 0.206 0.000 0.623 116 G HN 0.639 nan 8.290 nan 0.000 0.506 117 H N 1.456 120.609 119.070 0.139 0.000 2.457 117 H HA 0.035 4.591 4.556 -0.001 0.000 0.294 117 H C 2.897 178.256 175.328 0.052 0.000 1.064 117 H CA 1.275 57.380 56.048 0.095 0.000 1.330 117 H CB 0.097 29.940 29.762 0.135 0.000 1.395 117 H HN 0.609 nan 8.280 nan 0.000 0.541 118 S N 1.066 116.878 115.700 0.187 0.000 2.442 118 S HA -0.100 4.370 4.470 -0.000 0.000 0.236 118 S C 2.311 176.930 174.600 0.032 0.000 1.007 118 S CA 0.626 58.900 58.200 0.123 0.000 0.965 118 S CB -0.152 63.085 63.200 0.062 0.000 0.773 118 S HN 0.464 nan 8.310 nan 0.000 0.504 119 A N 1.261 124.091 122.820 0.016 0.000 2.014 119 A HA 0.245 4.565 4.320 -0.000 0.000 0.218 119 A C 2.149 179.722 177.584 -0.018 0.000 1.163 119 A CA 0.809 52.836 52.037 -0.016 0.000 0.652 119 A CB -0.338 18.653 19.000 -0.014 0.000 0.808 119 A HN 0.479 nan 8.150 nan 0.000 0.449 120 L N -1.425 119.789 121.223 -0.015 0.000 2.286 120 L HA 0.250 4.590 4.340 -0.000 0.000 0.203 120 L C 0.893 177.717 176.870 -0.077 0.000 1.068 120 L CA 0.909 55.718 54.840 -0.052 0.000 0.811 120 L CB -0.801 41.206 42.059 -0.086 0.000 0.989 120 L HN 0.389 nan 8.230 nan 0.000 0.467 121 M N 2.512 122.065 119.600 -0.078 0.000 2.495 121 M HA 0.224 4.704 4.480 -0.000 0.000 0.346 121 M C -0.505 175.895 176.300 0.168 0.000 1.251 121 M CA -0.153 55.046 55.300 -0.168 0.000 1.249 121 M CB 0.354 32.683 32.600 -0.452 0.000 1.229 121 M HN -0.015 nan 8.290 nan 0.000 0.450 122 K N 1.271 121.771 120.400 0.166 0.000 2.579 122 K HA 0.929 5.249 4.320 -0.000 0.000 0.284 122 K C -1.149 175.320 176.600 -0.219 0.000 0.990 122 K CA -0.675 55.624 56.287 0.020 0.000 0.880 122 K CB 1.479 33.970 32.500 -0.015 0.000 1.488 122 K HN 0.503 nan 8.250 nan 0.000 0.425 123 G N -0.203 108.169 108.800 -0.714 0.000 2.548 123 G HA2 0.524 4.484 3.960 -0.000 0.000 0.301 123 G HA3 0.524 4.484 3.960 -0.000 0.000 0.301 123 G C -1.649 172.873 174.900 -0.630 0.000 1.349 123 G CA -0.605 44.067 45.100 -0.714 0.000 0.792 123 G HN 0.611 nan 8.290 nan 0.000 0.481 124 T N 0.115 114.556 114.554 -0.188 0.000 2.859 124 T HA 0.633 4.982 4.350 -0.000 0.000 0.281 124 T C -0.815 174.044 174.700 0.266 0.000 1.005 124 T CA -0.284 61.832 62.100 0.027 0.000 1.025 124 T CB 1.845 70.741 68.868 0.047 0.000 0.977 124 T HN 0.563 nan 8.240 nan 0.000 0.458 125 L N 3.319 124.717 121.223 0.292 0.000 2.356 125 L HA 0.737 5.077 4.340 -0.000 0.000 0.277 125 L C -0.443 176.609 176.870 0.302 0.000 0.996 125 L CA -0.069 54.974 54.840 0.338 0.000 0.822 125 L CB 1.764 44.063 42.059 0.401 0.000 1.256 125 L HN 0.923 nan 8.230 nan 0.000 0.413 126 T N 2.358 117.028 114.554 0.193 0.000 2.952 126 T HA 0.425 4.774 4.350 -0.000 0.000 0.305 126 T C -0.640 174.110 174.700 0.084 0.000 1.064 126 T CA -0.709 61.498 62.100 0.178 0.000 1.008 126 T CB 1.201 70.140 68.868 0.119 0.000 1.078 126 T HN 0.525 nan 8.240 nan 0.000 0.459 127 L N 3.859 125.143 121.223 0.102 0.000 2.385 127 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 127 L C 0.893 177.785 176.870 0.036 0.000 1.106 127 L CA -0.497 54.367 54.840 0.039 0.000 0.856 127 L CB 0.495 42.595 42.059 0.068 0.000 1.186 127 L HN 0.812 nan 8.230 nan 0.000 0.453 128 K N 0.000 120.407 120.400 0.012 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K CA 0.000 56.298 56.287 0.018 0.000 0.838 128 K CB 0.000 32.509 32.500 0.015 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543