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 2aza_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYDLKEM VVDKScKQFT VHLKHVGKMA KSAMGHNWVL DATA SEQUENCE TKEADKEGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM MKGTLKLSN 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 0.000 177.564 177.584 -0.033 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 Q N -2.465 117.334 119.800 -0.002 0.000 7.668 2 Q HA -0.176 4.161 4.340 -0.006 0.000 0.359 2 Q C -0.140 175.891 176.000 0.051 0.000 1.117 2 Q CA 0.718 56.520 55.803 -0.002 0.000 0.547 2 Q CB -1.288 27.425 28.738 -0.041 0.000 0.394 2 Q HN 0.817 nan 8.270 nan 0.000 0.871 3 c N 2.438 121.021 118.600 -0.028 0.000 2.994 3 c HA 0.607 5.173 4.570 -0.006 0.000 0.250 3 c C -0.771 172.871 174.090 -0.746 0.000 1.814 3 c CA -0.089 56.193 56.329 -0.080 0.000 1.730 3 c CB -0.503 41.969 42.510 -0.063 0.000 3.258 3 c HN 0.375 nan 8.230 nan 0.000 0.472 4 E N 0.610 120.411 120.200 -0.666 0.000 2.383 4 E HA 0.769 5.116 4.350 -0.006 0.000 0.275 4 E C -0.979 175.398 176.600 -0.371 0.000 0.918 4 E CA -0.439 55.506 56.400 -0.757 0.000 0.764 4 E CB 2.406 31.942 29.700 -0.274 0.000 1.252 4 E HN 0.264 nan 8.360 nan 0.000 0.449 5 A N 1.008 123.648 122.820 -0.299 0.000 2.549 5 A HA 0.685 5.001 4.320 -0.006 0.000 0.297 5 A C -1.046 176.505 177.584 -0.056 0.000 1.061 5 A CA -0.652 51.357 52.037 -0.047 0.000 0.690 5 A CB 2.039 21.113 19.000 0.123 0.000 1.287 5 A HN 0.389 nan 8.150 nan 0.000 0.402 6 T N 1.831 116.369 114.554 -0.026 0.000 2.797 6 T HA 0.611 4.957 4.350 -0.006 0.000 0.279 6 T C -0.537 174.119 174.700 -0.072 0.000 0.991 6 T CA -0.048 62.033 62.100 -0.031 0.000 0.979 6 T CB 0.844 69.693 68.868 -0.032 0.000 0.943 6 T HN 0.615 nan 8.240 nan 0.000 0.444 7 I N 2.331 122.836 120.570 -0.108 0.000 2.509 7 I HA 0.486 4.652 4.170 -0.006 0.000 0.293 7 I C -0.797 175.328 176.117 0.013 0.000 1.020 7 I CA -0.740 60.503 61.300 -0.095 0.000 1.088 7 I CB 1.754 39.585 38.000 -0.281 0.000 1.267 7 I HN 0.584 nan 8.210 nan 0.000 0.430 8 E N 4.953 125.197 120.200 0.075 0.000 2.195 8 E HA 0.451 4.797 4.350 -0.006 0.000 0.271 8 E C -1.153 175.544 176.600 0.162 0.000 0.923 8 E CA -0.759 55.706 56.400 0.107 0.000 0.790 8 E CB 1.984 31.728 29.700 0.074 0.000 1.155 8 E HN 0.607 nan 8.360 nan 0.000 0.402 9 S N 2.132 117.882 115.700 0.084 0.000 2.513 9 S HA 0.583 5.049 4.470 -0.006 0.000 0.299 9 S C -0.421 174.069 174.600 -0.183 0.000 1.087 9 S CA -0.999 57.110 58.200 -0.151 0.000 1.012 9 S CB 1.301 64.301 63.200 -0.333 0.000 1.044 9 S HN 0.612 nan 8.310 nan 0.000 0.485 10 N N 0.354 118.939 118.700 -0.192 0.000 3.201 10 N HA 0.430 5.167 4.740 -0.006 0.000 0.344 10 N C -0.647 174.885 175.510 0.037 0.000 1.465 10 N CA -0.871 52.158 53.050 -0.036 0.000 0.731 10 N CB -0.291 38.200 38.487 0.005 0.000 1.677 10 N HN 0.394 nan 8.380 nan 0.000 0.631 11 D N -0.941 119.517 120.400 0.096 0.000 2.349 11 D HA 0.195 4.831 4.640 -0.006 0.000 0.224 11 D C 0.668 176.979 176.300 0.018 0.000 1.029 11 D CA 0.461 54.517 54.000 0.094 0.000 0.879 11 D CB -0.136 40.719 40.800 0.092 0.000 0.906 11 D HN 0.637 nan 8.370 nan 0.000 0.528 12 A N -0.211 122.598 122.820 -0.018 0.000 2.308 12 A HA 0.232 4.548 4.320 -0.006 0.000 0.217 12 A C 1.102 178.620 177.584 -0.111 0.000 1.216 12 A CA -0.144 51.862 52.037 -0.052 0.000 0.864 12 A CB -0.280 18.698 19.000 -0.036 0.000 0.902 12 A HN 0.175 nan 8.150 nan 0.000 0.499 13 M N -0.482 119.022 119.600 -0.161 0.000 2.417 13 M HA -0.185 4.291 4.480 -0.006 0.000 0.205 13 M C -1.083 175.031 176.300 -0.310 0.000 0.452 13 M CA 0.740 55.858 55.300 -0.304 0.000 0.512 13 M CB -1.437 30.961 32.600 -0.337 0.000 1.774 13 M HN 0.652 nan 8.290 nan 0.000 0.874 14 Q N -0.237 119.381 119.800 -0.302 0.000 2.423 14 Q HA 0.637 4.973 4.340 -0.006 0.000 0.278 14 Q C -1.508 174.366 176.000 -0.209 0.000 1.097 14 Q CA -0.812 54.864 55.803 -0.212 0.000 0.809 14 Q CB 2.024 30.712 28.738 -0.082 0.000 1.391 14 Q HN 0.293 nan 8.270 nan 0.000 0.428 15 Y N 0.886 121.160 120.300 -0.044 0.000 2.496 15 Y HA 0.122 4.663 4.550 -0.016 0.000 0.331 15 Y C 0.813 176.739 175.900 0.044 0.000 1.140 15 Y CA -1.069 57.045 58.100 0.023 0.000 1.166 15 Y CB 1.071 39.627 38.460 0.160 0.000 1.249 15 Y HN 0.736 nan 8.280 nan 0.000 0.479 16 D N -0.161 120.372 120.400 0.222 0.000 2.360 16 D HA 0.048 4.684 4.640 -0.006 0.000 0.210 16 D C -0.242 176.139 176.300 0.136 0.000 1.047 16 D CA 0.643 54.723 54.000 0.134 0.000 0.854 16 D CB 0.356 41.209 40.800 0.088 0.000 0.936 16 D HN 0.277 nan 8.370 nan 0.000 0.514 17 L N 0.441 121.767 121.223 0.172 0.000 2.346 17 L HA 0.347 4.684 4.340 -0.006 0.000 0.276 17 L C 0.419 177.452 176.870 0.272 0.000 1.006 17 L CA -0.737 54.206 54.840 0.171 0.000 0.817 17 L CB 2.236 44.362 42.059 0.113 0.000 1.272 17 L HN -0.279 nan 8.230 nan 0.000 0.421 18 K N 0.645 121.179 120.400 0.223 0.000 2.354 18 K HA 0.126 4.443 4.320 -0.006 0.000 0.194 18 K C -0.334 176.384 176.600 0.197 0.000 1.045 18 K CA 0.173 56.576 56.287 0.194 0.000 1.026 18 K CB 0.419 32.985 32.500 0.111 0.000 0.866 18 K HN 0.632 nan 8.250 nan 0.000 0.530 19 E N -0.462 119.889 120.200 0.253 0.000 2.366 19 E HA 0.536 4.882 4.350 -0.006 0.000 0.278 19 E C -1.126 175.638 176.600 0.273 0.000 0.923 19 E CA -0.806 55.756 56.400 0.271 0.000 0.761 19 E CB 1.784 31.577 29.700 0.156 0.000 1.231 19 E HN -0.160 nan 8.360 nan 0.000 0.443 20 M N 1.924 121.705 119.600 0.303 0.000 2.395 20 M HA 0.450 4.926 4.480 -0.006 0.000 0.307 20 M C -1.510 174.847 176.300 0.094 0.000 1.091 20 M CA -1.010 54.393 55.300 0.171 0.000 0.919 20 M CB 2.596 35.285 32.600 0.148 0.000 1.662 20 M HN 0.462 nan 8.290 nan 0.000 0.440 21 V N 3.611 123.540 119.914 0.025 0.000 2.495 21 V HA 0.481 4.597 4.120 -0.006 0.000 0.298 21 V C -0.589 175.405 176.094 -0.166 0.000 1.031 21 V CA -0.858 61.427 62.300 -0.026 0.000 0.871 21 V CB 1.887 33.721 31.823 0.018 0.000 0.988 21 V HN 0.583 nan 8.190 nan 0.000 0.432 22 V N 3.678 123.450 119.914 -0.237 0.000 2.370 22 V HA 0.253 4.369 4.120 -0.006 0.000 0.279 22 V C 0.076 176.092 176.094 -0.129 0.000 1.029 22 V CA -0.414 61.635 62.300 -0.418 0.000 0.870 22 V CB 1.581 33.074 31.823 -0.549 0.000 0.984 22 V HN 1.005 nan 8.190 nan 0.000 0.451 23 D N 3.665 124.050 120.400 -0.024 0.000 2.382 23 D HA 0.120 4.756 4.640 -0.006 0.000 0.245 23 D C 1.219 177.527 176.300 0.014 0.000 1.120 23 D CA -0.103 53.907 54.000 0.017 0.000 0.890 23 D CB 0.905 41.735 40.800 0.051 0.000 1.201 23 D HN 0.450 nan 8.370 nan 0.000 0.433 24 K N 0.972 121.381 120.400 0.015 0.000 2.360 24 K HA -0.101 4.216 4.320 -0.006 0.000 0.201 24 K C 1.648 178.259 176.600 0.018 0.000 1.046 24 K CA 0.906 57.203 56.287 0.016 0.000 0.945 24 K CB -0.090 32.421 32.500 0.018 0.000 0.750 24 K HN 0.463 nan 8.250 nan 0.000 0.464 25 S N -0.112 115.600 115.700 0.021 0.000 2.562 25 S HA -0.001 4.465 4.470 -0.006 0.000 0.221 25 S C 0.944 175.555 174.600 0.018 0.000 0.975 25 S CA -0.326 57.885 58.200 0.018 0.000 0.918 25 S CB -0.356 62.855 63.200 0.017 0.000 0.772 25 S HN 0.130 nan 8.310 nan 0.000 0.531 26 c N 2.439 121.056 118.600 0.028 0.000 2.435 26 c HA 0.556 5.122 4.570 -0.006 0.000 0.375 26 c C 1.516 175.614 174.090 0.014 0.000 1.281 26 c CA -0.570 55.777 56.329 0.031 0.000 1.963 26 c CB 0.993 43.554 42.510 0.086 0.000 2.490 26 c HN 0.525 nan 8.230 nan 0.000 0.557 27 K N 1.042 121.441 120.400 -0.002 0.000 2.242 27 K HA 0.122 4.439 4.320 -0.006 0.000 0.200 27 K C 0.612 177.194 176.600 -0.030 0.000 1.050 27 K CA 1.374 57.656 56.287 -0.008 0.000 0.981 27 K CB 0.210 32.705 32.500 -0.008 0.000 0.795 27 K HN 0.698 nan 8.250 nan 0.000 0.477 28 Q N -0.564 119.200 119.800 -0.060 0.000 2.375 28 Q HA 0.282 4.619 4.340 -0.006 0.000 0.271 28 Q C -1.456 174.442 176.000 -0.170 0.000 1.074 28 Q CA -0.704 55.019 55.803 -0.133 0.000 0.808 28 Q CB 1.935 30.591 28.738 -0.137 0.000 1.327 28 Q HN 0.093 nan 8.270 nan 0.000 0.441 29 F N 0.366 119.958 119.950 -0.597 0.000 2.540 29 F HA 0.443 4.966 4.527 -0.006 0.000 0.317 29 F C -0.606 174.773 175.800 -0.701 0.000 1.104 29 F CA -0.312 57.276 58.000 -0.687 0.000 0.913 29 F CB 2.020 40.535 39.000 -0.809 0.000 1.170 29 F HN 0.254 nan 8.300 nan 0.000 0.450 30 T N 5.160 119.046 114.554 -1.114 0.000 2.792 30 T HA 0.532 4.878 4.350 -0.006 0.000 0.280 30 T C -1.052 173.108 174.700 -0.901 0.000 0.990 30 T CA -0.523 61.086 62.100 -0.818 0.000 0.960 30 T CB 1.445 69.899 68.868 -0.689 0.000 0.939 30 T HN 0.294 nan 8.240 nan 0.000 0.439 31 V N 4.975 124.496 119.914 -0.656 0.000 2.398 31 V HA 0.374 4.491 4.120 -0.006 0.000 0.286 31 V C -0.282 175.412 176.094 -0.666 0.000 1.026 31 V CA -0.921 60.964 62.300 -0.691 0.000 0.868 31 V CB 1.145 32.353 31.823 -1.024 0.000 0.982 31 V HN 0.845 nan 8.190 nan 0.000 0.443 32 H N 5.094 123.959 119.070 -0.342 0.000 2.581 32 H HA 0.410 4.961 4.556 -0.007 0.000 0.308 32 H C -0.586 174.623 175.328 -0.200 0.000 1.040 32 H CA -0.625 55.290 56.048 -0.222 0.000 1.231 32 H CB 2.096 31.760 29.762 -0.164 0.000 1.396 32 H HN 0.442 nan 8.280 nan 0.000 0.467 33 L N 3.576 124.772 121.223 -0.044 0.000 2.289 33 L HA 0.337 4.673 4.340 -0.006 0.000 0.285 33 L C -0.487 176.439 176.870 0.093 0.000 1.049 33 L CA -0.253 54.599 54.840 0.020 0.000 0.804 33 L CB 0.730 42.844 42.059 0.091 0.000 1.195 33 L HN 0.432 nan 8.230 nan 0.000 0.428 34 K N 3.452 123.918 120.400 0.111 0.000 2.324 34 K HA 0.388 4.705 4.320 -0.006 0.000 0.253 34 K C -1.327 175.395 176.600 0.204 0.000 0.932 34 K CA -0.811 55.555 56.287 0.132 0.000 0.799 34 K CB 1.417 33.968 32.500 0.084 0.000 1.154 34 K HN 0.505 nan 8.250 nan 0.000 0.425 35 H N 3.124 122.265 119.070 0.117 0.000 2.673 35 H HA 0.142 4.697 4.556 -0.002 0.000 0.293 35 H C 0.207 175.591 175.328 0.093 0.000 1.065 35 H CA -0.633 55.504 56.048 0.149 0.000 1.236 35 H CB 0.767 30.616 29.762 0.145 0.000 1.389 35 H HN 0.474 nan 8.280 nan 0.000 0.481 36 V N 2.714 122.825 119.914 0.329 0.000 3.646 36 V HA 0.391 4.507 4.120 -0.006 0.000 0.277 36 V C 1.126 177.348 176.094 0.212 0.000 1.274 36 V CA 0.397 62.818 62.300 0.202 0.000 1.164 36 V CB -0.328 31.563 31.823 0.113 0.000 0.926 36 V HN 0.564 nan 8.190 nan 0.000 0.442 37 G N 1.272 110.308 108.800 0.394 0.000 2.510 37 G HA2 0.466 4.423 3.960 -0.006 0.000 0.280 37 G HA3 0.466 4.423 3.960 -0.006 0.000 0.280 37 G C 0.472 175.413 174.900 0.069 0.000 1.386 37 G CA -0.085 45.171 45.100 0.260 0.000 1.047 37 G HN 0.552 nan 8.290 nan 0.000 0.527 38 K N -1.720 118.698 120.400 0.029 0.000 2.477 38 K HA 0.309 4.625 4.320 -0.006 0.000 0.208 38 K C 0.515 177.076 176.600 -0.065 0.000 1.117 38 K CA -0.323 55.941 56.287 -0.037 0.000 1.039 38 K CB 0.393 32.888 32.500 -0.009 0.000 0.937 38 K HN 0.316 nan 8.250 nan 0.000 0.570 39 M N 2.185 121.747 119.600 -0.062 0.000 2.242 39 M HA 0.289 4.766 4.480 -0.006 0.000 0.344 39 M C 0.210 176.426 176.300 -0.140 0.000 1.140 39 M CA -0.396 54.866 55.300 -0.063 0.000 1.160 39 M CB 1.303 33.897 32.600 -0.009 0.000 1.491 39 M HN 0.250 nan 8.290 nan 0.000 0.459 40 A N 2.249 125.018 122.820 -0.086 0.000 2.386 40 A HA 0.150 4.467 4.320 -0.006 0.000 0.248 40 A C 0.988 178.518 177.584 -0.091 0.000 1.082 40 A CA -0.410 51.582 52.037 -0.075 0.000 0.789 40 A CB 0.257 19.244 19.000 -0.022 0.000 1.025 40 A HN 0.998 nan 8.150 nan 0.000 0.490 41 K N 0.602 120.962 120.400 -0.068 0.000 2.209 41 K HA -0.093 4.223 4.320 -0.006 0.000 0.204 41 K C 1.441 178.078 176.600 0.061 0.000 1.048 41 K CA 2.032 58.288 56.287 -0.052 0.000 0.940 41 K CB -0.174 32.334 32.500 0.013 0.000 0.729 41 K HN 0.401 nan 8.250 nan 0.000 0.451 42 S N 0.791 116.564 115.700 0.122 0.000 2.406 42 S HA 0.002 4.468 4.470 -0.006 0.000 0.228 42 S C 2.064 176.838 174.600 0.289 0.000 1.020 42 S CA 0.891 59.237 58.200 0.242 0.000 0.965 42 S CB -0.037 63.254 63.200 0.153 0.000 0.798 42 S HN 0.568 nan 8.310 nan 0.000 0.488 43 A N 0.056 122.952 122.820 0.127 0.000 1.956 43 A HA 0.444 4.760 4.320 -0.006 0.000 0.212 43 A C 1.338 178.931 177.584 0.015 0.000 1.188 43 A CA 0.688 52.789 52.037 0.108 0.000 0.675 43 A CB -0.022 19.008 19.000 0.050 0.000 0.845 43 A HN 0.432 nan 8.150 nan 0.000 0.455 44 M N -0.212 119.250 119.600 -0.231 0.000 4.568 44 M HA 0.384 4.861 4.480 -0.006 0.000 0.533 44 M C 0.012 175.887 176.300 -0.708 0.000 2.143 44 M CA -0.129 54.944 55.300 -0.377 0.000 0.483 44 M CB 0.394 32.935 32.600 -0.100 0.000 1.438 44 M HN 0.166 nan 8.290 nan 0.000 0.591 45 G N 0.954 109.004 108.800 -1.250 0.000 2.442 45 G HA2 0.505 4.461 3.960 -0.006 0.000 0.249 45 G HA3 0.505 4.461 3.960 -0.006 0.000 0.249 45 G C -0.936 173.505 174.900 -0.765 0.000 1.263 45 G CA -0.086 44.517 45.100 -0.827 0.000 0.846 45 G HN 0.655 nan 8.290 nan 0.000 0.555 46 H N 0.640 119.739 119.070 0.049 0.000 2.768 46 H HA 0.414 4.969 4.556 -0.002 0.000 0.371 46 H C -0.145 175.336 175.328 0.255 0.000 1.151 46 H CA -0.838 55.300 56.048 0.151 0.000 1.165 46 H CB 2.441 32.248 29.762 0.075 0.000 1.722 46 H HN 0.701 nan 8.280 nan 0.000 0.543 47 N N 0.415 119.395 118.700 0.466 0.000 2.831 47 N HA 0.283 5.019 4.740 -0.006 0.000 0.276 47 N C -1.634 174.196 175.510 0.533 0.000 1.416 47 N CA -0.983 52.328 53.050 0.434 0.000 0.799 47 N CB 1.995 40.706 38.487 0.373 0.000 1.554 47 N HN 0.702 nan 8.380 nan 0.000 0.541 48 W N 0.772 122.215 121.300 0.239 0.000 2.756 48 W HA 0.674 5.329 4.660 -0.009 0.000 0.333 48 W C -2.127 174.414 176.519 0.037 0.000 1.025 48 W CA -0.521 56.928 57.345 0.174 0.000 1.246 48 W CB 1.232 30.734 29.460 0.070 0.000 1.358 48 W HN 0.377 nan 8.180 nan 0.000 0.444 49 V N 7.280 126.832 119.914 -0.603 0.000 2.588 49 V HA 0.475 4.591 4.120 -0.006 0.000 0.304 49 V C -1.012 174.381 176.094 -1.169 0.000 1.042 49 V CA -0.994 60.833 62.300 -0.789 0.000 0.877 49 V CB 1.495 32.757 31.823 -0.934 0.000 0.996 49 V HN 0.432 nan 8.190 nan 0.000 0.425 50 L N 5.429 126.132 121.223 -0.866 0.000 2.280 50 L HA 0.856 5.192 4.340 -0.006 0.000 0.287 50 L C 0.221 176.931 176.870 -0.268 0.000 1.023 50 L CA 0.595 55.058 54.840 -0.628 0.000 0.819 50 L CB 1.370 43.011 42.059 -0.697 0.000 1.212 50 L HN 1.022 nan 8.230 nan 0.000 0.420 51 T N 1.028 115.556 114.554 -0.043 0.000 2.812 51 T HA 0.522 4.868 4.350 -0.006 0.000 0.294 51 T C -0.380 174.462 174.700 0.236 0.000 1.159 51 T CA -1.103 61.065 62.100 0.112 0.000 1.008 51 T CB 1.203 70.201 68.868 0.217 0.000 1.289 51 T HN 0.426 nan 8.240 nan 0.000 0.514 52 K N 0.940 121.456 120.400 0.193 0.000 2.326 52 K HA 0.140 4.456 4.320 -0.006 0.000 0.275 52 K C 1.111 177.728 176.600 0.029 0.000 1.018 52 K CA -0.165 56.186 56.287 0.106 0.000 0.962 52 K CB 0.832 33.358 32.500 0.044 0.000 0.953 52 K HN 0.809 nan 8.250 nan 0.000 0.475 53 E N 2.007 122.182 120.200 -0.043 0.000 2.219 53 E HA -0.272 4.075 4.350 -0.006 0.000 0.198 53 E C 1.644 178.195 176.600 -0.081 0.000 0.998 53 E CA 1.689 58.058 56.400 -0.052 0.000 0.818 53 E CB 0.089 29.740 29.700 -0.080 0.000 0.741 53 E HN 0.713 nan 8.360 nan 0.000 0.477 54 A N 0.955 123.729 122.820 -0.078 0.000 1.877 54 A HA -0.192 4.124 4.320 -0.006 0.000 0.216 54 A C 1.649 179.176 177.584 -0.095 0.000 1.186 54 A CA 1.800 53.787 52.037 -0.082 0.000 0.620 54 A CB -0.312 18.648 19.000 -0.066 0.000 0.822 54 A HN 0.185 nan 8.150 nan 0.000 0.443 55 D N -0.793 119.569 120.400 -0.064 0.000 2.349 55 D HA -0.014 4.622 4.640 -0.006 0.000 0.224 55 D C 1.557 177.779 176.300 -0.129 0.000 1.029 55 D CA 0.580 54.540 54.000 -0.067 0.000 0.879 55 D CB -0.032 40.765 40.800 -0.005 0.000 0.906 55 D HN 0.619 nan 8.370 nan 0.000 0.528 56 K N 1.493 121.757 120.400 -0.226 0.000 2.001 56 K HA -0.263 4.053 4.320 -0.006 0.000 0.223 56 K C 1.882 178.000 176.600 -0.803 0.000 1.055 56 K CA 1.677 57.605 56.287 -0.597 0.000 0.965 56 K CB 0.012 32.154 32.500 -0.597 0.000 0.730 56 K HN -0.022 nan 8.250 nan 0.000 0.449 57 E N -1.049 118.721 120.200 -0.716 0.000 2.077 57 E HA -0.138 4.208 4.350 -0.006 0.000 0.193 57 E C 1.965 178.242 176.600 -0.537 0.000 0.989 57 E CA 1.188 57.082 56.400 -0.843 0.000 0.800 57 E CB -0.248 29.001 29.700 -0.752 0.000 0.746 57 E HN 0.589 nan 8.360 nan 0.000 0.452 58 G N 0.220 108.821 108.800 -0.330 0.000 2.418 58 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.217 58 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.217 58 G C 1.631 176.443 174.900 -0.147 0.000 1.158 58 G CA 0.793 45.774 45.100 -0.198 0.000 0.771 58 G HN 0.211 nan 8.290 nan 0.000 0.545 59 V N 1.337 121.184 119.914 -0.113 0.000 2.515 59 V HA -0.051 4.066 4.120 -0.006 0.000 0.250 59 V C 3.257 179.367 176.094 0.027 0.000 1.058 59 V CA 1.813 64.118 62.300 0.009 0.000 1.064 59 V CB -0.484 31.429 31.823 0.149 0.000 0.675 59 V HN 0.474 nan 8.190 nan 0.000 0.461 60 A N -0.250 122.506 122.820 -0.107 0.000 1.898 60 A HA -0.199 4.118 4.320 -0.006 0.000 0.216 60 A C 2.407 179.931 177.584 -0.101 0.000 1.181 60 A CA 2.454 54.422 52.037 -0.115 0.000 0.620 60 A CB -0.878 17.765 19.000 -0.595 0.000 0.819 60 A HN 0.490 nan 8.150 nan 0.000 0.442 61 T N 0.100 114.543 114.554 -0.186 0.000 2.737 61 T HA -0.106 4.240 4.350 -0.006 0.000 0.265 61 T C 1.535 176.211 174.700 -0.040 0.000 1.038 61 T CA 1.510 63.548 62.100 -0.104 0.000 1.144 61 T CB -0.420 68.372 68.868 -0.127 0.000 0.866 61 T HN 0.420 nan 8.240 nan 0.000 0.434 62 D N 0.846 121.222 120.400 -0.040 0.000 2.144 62 D HA -0.017 4.619 4.640 -0.006 0.000 0.199 62 D C 2.324 178.635 176.300 0.018 0.000 0.984 62 D CA 1.159 55.151 54.000 -0.013 0.000 0.834 62 D CB -0.764 40.025 40.800 -0.019 0.000 0.955 62 D HN 0.455 nan 8.370 nan 0.000 0.465 63 G N 0.827 109.651 108.800 0.040 0.000 2.421 63 G HA2 -0.296 3.661 3.960 -0.006 0.000 0.216 63 G HA3 -0.296 3.661 3.960 -0.006 0.000 0.216 63 G C 1.572 176.579 174.900 0.178 0.000 1.171 63 G CA 0.873 46.029 45.100 0.092 0.000 0.775 63 G HN 0.241 nan 8.290 nan 0.000 0.543 64 M N 0.798 120.472 119.600 0.123 0.000 2.108 64 M HA -0.141 4.335 4.480 -0.006 0.000 0.257 64 M C 1.883 178.276 176.300 0.154 0.000 1.071 64 M CA 1.771 57.127 55.300 0.093 0.000 1.093 64 M CB -0.226 32.363 32.600 -0.018 0.000 1.345 64 M HN 0.132 nan 8.290 nan 0.000 0.403 65 N N 0.557 119.306 118.700 0.082 0.000 2.494 65 N HA 0.030 4.766 4.740 -0.006 0.000 0.182 65 N C 1.424 176.958 175.510 0.040 0.000 1.076 65 N CA 1.171 54.252 53.050 0.052 0.000 0.908 65 N CB -0.325 38.174 38.487 0.020 0.000 0.967 65 N HN 0.485 nan 8.380 nan 0.000 0.449 66 A N 0.160 123.009 122.820 0.047 0.000 2.072 66 A HA 0.433 4.749 4.320 -0.006 0.000 0.216 66 A C 1.113 178.638 177.584 -0.098 0.000 1.156 66 A CA 0.875 52.901 52.037 -0.018 0.000 0.701 66 A CB -0.407 18.580 19.000 -0.022 0.000 0.816 66 A HN 0.348 nan 8.150 nan 0.000 0.458 67 G N -2.082 106.633 108.800 -0.141 0.000 2.707 67 G HA2 -0.011 3.945 3.960 -0.006 0.000 0.686 67 G HA3 -0.011 3.945 3.960 -0.006 0.000 0.686 67 G C 0.233 174.541 174.900 -0.986 0.000 1.315 67 G CA -0.144 44.722 45.100 -0.390 0.000 0.832 67 G HN 1.013 nan 8.290 nan 0.000 0.573 68 L N 0.940 121.594 121.223 -0.948 0.000 2.131 68 L HA 0.302 4.638 4.340 -0.006 0.000 0.210 68 L C 3.013 179.679 176.870 -0.340 0.000 1.092 68 L CA 3.301 57.689 54.840 -0.753 0.000 0.759 68 L CB -0.745 41.162 42.059 -0.254 0.000 0.903 68 L HN 1.573 nan 8.230 nan 0.000 0.435 69 A N -1.479 121.208 122.820 -0.222 0.000 2.121 69 A HA -0.128 4.188 4.320 -0.006 0.000 0.218 69 A C 1.864 179.390 177.584 -0.096 0.000 1.154 69 A CA 1.167 53.137 52.037 -0.111 0.000 0.679 69 A CB -0.323 18.632 19.000 -0.075 0.000 0.795 69 A HN 0.583 nan 8.150 nan 0.000 0.458 70 Q N -0.242 119.469 119.800 -0.148 0.000 2.220 70 Q HA 0.080 4.417 4.340 -0.006 0.000 0.205 70 Q C -0.673 175.280 176.000 -0.078 0.000 0.865 70 Q CA 0.183 55.932 55.803 -0.090 0.000 0.960 70 Q CB 0.231 28.914 28.738 -0.092 0.000 1.097 70 Q HN 0.635 nan 8.270 nan 0.000 0.493 71 D N 0.107 120.449 120.400 -0.097 0.000 2.837 71 D HA -0.228 4.408 4.640 -0.006 0.000 0.230 71 D C -0.784 175.568 176.300 0.086 0.000 1.152 71 D CA 0.487 54.502 54.000 0.025 0.000 0.736 71 D CB -1.355 39.543 40.800 0.163 0.000 1.084 71 D HN 0.329 nan 8.370 nan 0.000 0.429 72 Y N -3.377 116.931 120.300 0.014 0.000 3.491 72 Y HA -0.272 4.276 4.550 -0.003 0.000 0.215 72 Y C 0.065 175.940 175.900 -0.043 0.000 1.219 72 Y CA 0.594 58.685 58.100 -0.015 0.000 1.485 72 Y CB -1.584 36.880 38.460 0.007 0.000 1.450 72 Y HN 0.134 nan 8.280 nan 0.000 0.603 73 V N 0.371 120.280 119.914 -0.008 0.000 2.569 73 V HA 0.220 4.336 4.120 -0.006 0.000 0.301 73 V C 0.128 176.163 176.094 -0.099 0.000 1.044 73 V CA -1.733 60.492 62.300 -0.125 0.000 0.874 73 V CB 1.990 33.540 31.823 -0.455 0.000 1.002 73 V HN 0.195 nan 8.190 nan 0.000 0.424 74 K N 4.377 124.745 120.400 -0.053 0.000 2.453 74 K HA 0.426 4.742 4.320 -0.006 0.000 0.280 74 K C 0.411 176.985 176.600 -0.042 0.000 1.045 74 K CA 0.155 56.421 56.287 -0.035 0.000 1.059 74 K CB 0.739 33.228 32.500 -0.019 0.000 0.901 74 K HN 0.904 nan 8.250 nan 0.000 0.475 75 A N 4.058 126.862 122.820 -0.027 0.000 2.548 75 A HA 0.322 4.639 4.320 -0.006 0.000 0.247 75 A C 1.197 178.784 177.584 0.006 0.000 1.067 75 A CA 0.472 52.506 52.037 -0.005 0.000 0.757 75 A CB -0.733 18.268 19.000 0.001 0.000 0.996 75 A HN 1.364 nan 8.150 nan 0.000 0.504 76 G N 2.400 111.214 108.800 0.023 0.000 2.273 76 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.280 76 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.280 76 G C -0.007 174.904 174.900 0.017 0.000 1.047 76 G CA 0.415 45.532 45.100 0.027 0.000 0.869 76 G HN 1.151 nan 8.290 nan 0.000 0.502 77 D N 0.206 120.611 120.400 0.009 0.000 2.383 77 D HA 0.332 4.969 4.640 -0.006 0.000 0.252 77 D C 1.898 178.205 176.300 0.013 0.000 1.166 77 D CA 0.577 54.578 54.000 0.002 0.000 0.879 77 D CB 0.704 41.497 40.800 -0.013 0.000 1.164 77 D HN 0.283 nan 8.370 nan 0.000 0.462 78 T N 1.506 116.067 114.554 0.012 0.000 3.088 78 T HA 0.024 4.371 4.350 -0.006 0.000 0.259 78 T C 1.572 176.281 174.700 0.016 0.000 1.122 78 T CA 0.240 62.349 62.100 0.016 0.000 1.095 78 T CB 0.028 68.906 68.868 0.016 0.000 0.930 78 T HN 0.387 nan 8.240 nan 0.000 0.508 79 R N 0.972 121.480 120.500 0.013 0.000 2.280 79 R HA 0.185 4.522 4.340 -0.006 0.000 0.207 79 R C -0.003 176.307 176.300 0.018 0.000 1.043 79 R CA 0.102 56.214 56.100 0.019 0.000 1.006 79 R CB -0.157 30.152 30.300 0.016 0.000 0.885 79 R HN 0.283 nan 8.270 nan 0.000 0.467 80 V N 1.890 121.808 119.914 0.007 0.000 2.368 80 V HA 0.071 4.187 4.120 -0.006 0.000 0.266 80 V C 1.242 177.321 176.094 -0.025 0.000 1.045 80 V CA -0.107 62.185 62.300 -0.013 0.000 0.899 80 V CB 1.076 32.898 31.823 -0.001 0.000 1.006 80 V HN 0.120 nan 8.190 nan 0.000 0.470 81 I N 3.783 124.295 120.570 -0.097 0.000 2.286 81 I HA 0.131 4.298 4.170 -0.006 0.000 0.245 81 I C 1.147 177.167 176.117 -0.161 0.000 1.104 81 I CA 1.594 62.799 61.300 -0.159 0.000 1.397 81 I CB 0.047 37.853 38.000 -0.323 0.000 1.072 81 I HN 0.727 nan 8.210 nan 0.000 0.417 82 A N -0.971 121.745 122.820 -0.172 0.000 2.608 82 A HA 0.709 5.025 4.320 -0.006 0.000 0.292 82 A C -1.408 176.235 177.584 0.099 0.000 1.066 82 A CA -0.502 51.518 52.037 -0.029 0.000 0.676 82 A CB 0.806 19.754 19.000 -0.088 0.000 1.277 82 A HN 0.450 nan 8.150 nan 0.000 0.413 83 H N -1.622 117.520 119.070 0.120 0.000 3.037 83 H HA 0.778 5.330 4.556 -0.007 0.000 0.336 83 H C -0.279 175.174 175.328 0.208 0.000 1.323 83 H CA -0.101 56.039 56.048 0.153 0.000 1.159 83 H CB 0.929 30.712 29.762 0.035 0.000 1.882 83 H HN 1.008 nan 8.280 nan 0.000 0.535 84 T N -0.876 113.846 114.554 0.281 0.000 2.880 84 T HA 0.463 4.809 4.350 -0.006 0.000 0.279 84 T C 0.076 174.944 174.700 0.281 0.000 0.990 84 T CA -1.165 61.043 62.100 0.181 0.000 0.938 84 T CB 1.073 70.075 68.868 0.223 0.000 1.206 84 T HN 0.627 nan 8.240 nan 0.000 0.573 85 K N -0.009 120.511 120.400 0.200 0.000 2.102 85 K HA 0.488 4.805 4.320 -0.006 0.000 0.244 85 K C -0.581 176.165 176.600 0.244 0.000 1.021 85 K CA -0.748 55.666 56.287 0.211 0.000 0.913 85 K CB 0.926 33.509 32.500 0.138 0.000 1.062 85 K HN 0.345 nan 8.250 nan 0.000 0.485 86 V N 3.545 123.600 119.914 0.236 0.000 2.432 86 V HA 0.191 4.308 4.120 -0.006 0.000 0.271 86 V C 0.262 176.473 176.094 0.195 0.000 1.046 86 V CA -0.310 62.152 62.300 0.268 0.000 0.945 86 V CB 0.163 32.195 31.823 0.348 0.000 0.992 86 V HN 0.539 nan 8.190 nan 0.000 0.471 87 I N 2.406 123.092 120.570 0.193 0.000 2.797 87 I HA 1.002 5.168 4.170 -0.006 0.000 0.307 87 I C 0.457 176.630 176.117 0.093 0.000 1.033 87 I CA -0.585 60.799 61.300 0.140 0.000 1.071 87 I CB 2.070 40.169 38.000 0.166 0.000 1.255 87 I HN 0.564 nan 8.210 nan 0.000 0.445 88 G N 1.569 110.344 108.800 -0.042 0.000 2.601 88 G HA2 0.576 4.533 3.960 -0.006 0.000 0.317 88 G HA3 0.576 4.533 3.960 -0.006 0.000 0.317 88 G C -0.147 174.417 174.900 -0.559 0.000 1.246 88 G CA -0.816 44.124 45.100 -0.266 0.000 1.012 88 G HN 1.022 nan 8.290 nan 0.000 0.494 89 G N -1.783 106.544 108.800 -0.787 0.000 2.353 89 G HA2 0.482 4.438 3.960 -0.006 0.000 0.239 89 G HA3 0.482 4.438 3.960 -0.006 0.000 0.239 89 G C 1.269 176.020 174.900 -0.248 0.000 1.295 89 G CA 0.875 45.579 45.100 -0.660 0.000 0.884 89 G HN 2.004 nan 8.290 nan 0.000 0.537 90 G N 1.307 110.042 108.800 -0.109 0.000 2.179 90 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.260 90 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.260 90 G C 0.297 175.195 174.900 -0.003 0.000 0.977 90 G CA 0.806 45.889 45.100 -0.028 0.000 0.641 90 G HN 0.804 nan 8.290 nan 0.000 0.533 91 E N -0.154 120.048 120.200 0.003 0.000 2.259 91 E HA 0.738 5.084 4.350 -0.006 0.000 0.257 91 E C 0.240 176.891 176.600 0.085 0.000 0.998 91 E CA -0.134 56.288 56.400 0.036 0.000 0.866 91 E CB 1.693 31.410 29.700 0.029 0.000 1.220 91 E HN 0.590 nan 8.360 nan 0.000 0.415 92 S N 0.008 115.753 115.700 0.075 0.000 2.638 92 S HA 0.662 5.128 4.470 -0.006 0.000 0.274 92 S C -1.483 173.164 174.600 0.080 0.000 1.157 92 S CA -0.937 57.316 58.200 0.087 0.000 0.826 92 S CB 2.246 65.485 63.200 0.065 0.000 1.139 92 S HN 0.472 nan 8.310 nan 0.000 0.474 93 D N -0.809 119.640 120.400 0.082 0.000 2.654 93 D HA 0.702 5.339 4.640 -0.006 0.000 0.231 93 D C -1.572 174.743 176.300 0.024 0.000 1.239 93 D CA -0.021 54.016 54.000 0.062 0.000 0.790 93 D CB 2.484 43.335 40.800 0.085 0.000 1.480 93 D HN 0.583 nan 8.370 nan 0.000 0.442 94 S N 0.275 115.962 115.700 -0.020 0.000 2.536 94 S HA 0.749 5.215 4.470 -0.006 0.000 0.287 94 S C -1.497 173.026 174.600 -0.128 0.000 1.101 94 S CA -0.684 57.434 58.200 -0.137 0.000 0.950 94 S CB 1.955 65.070 63.200 -0.142 0.000 1.056 94 S HN 0.358 nan 8.310 nan 0.000 0.481 95 V N 2.367 122.172 119.914 -0.182 0.000 2.789 95 V HA 0.736 4.853 4.120 -0.006 0.000 0.311 95 V C -1.005 175.028 176.094 -0.102 0.000 1.073 95 V CA -0.125 62.131 62.300 -0.073 0.000 0.921 95 V CB 2.359 34.206 31.823 0.040 0.000 1.009 95 V HN 0.913 nan 8.190 nan 0.000 0.426 96 T N 7.353 121.873 114.554 -0.058 0.000 2.807 96 T HA 0.734 5.081 4.350 -0.006 0.000 0.279 96 T C -0.907 173.805 174.700 0.020 0.000 0.993 96 T CA -0.085 61.935 62.100 -0.132 0.000 0.970 96 T CB 0.844 69.619 68.868 -0.156 0.000 0.950 96 T HN 0.656 nan 8.240 nan 0.000 0.441 97 F N 0.030 119.982 119.950 0.004 0.000 2.603 97 F HA 0.715 5.238 4.527 -0.006 0.000 0.317 97 F C -0.539 175.286 175.800 0.041 0.000 1.066 97 F CA -1.555 56.465 58.000 0.033 0.000 0.941 97 F CB 0.923 39.962 39.000 0.064 0.000 1.291 97 F HN 0.251 nan 8.300 nan 0.000 0.472 98 D N 1.603 122.108 120.400 0.175 0.000 2.339 98 D HA 0.171 4.807 4.640 -0.006 0.000 0.256 98 D C 0.990 177.400 176.300 0.184 0.000 1.214 98 D CA -0.013 54.047 54.000 0.101 0.000 0.877 98 D CB 1.785 42.637 40.800 0.087 0.000 1.111 98 D HN 0.460 nan 8.370 nan 0.000 0.478 99 V N 3.263 123.225 119.914 0.079 0.000 2.626 99 V HA -0.204 3.912 4.120 -0.006 0.000 0.252 99 V C 2.193 178.336 176.094 0.083 0.000 1.067 99 V CA 1.884 64.238 62.300 0.090 0.000 1.081 99 V CB -0.654 31.180 31.823 0.019 0.000 0.686 99 V HN 0.671 nan 8.190 nan 0.000 0.468 100 S N -0.588 115.152 115.700 0.067 0.000 2.595 100 S HA -0.074 4.392 4.470 -0.006 0.000 0.235 100 S C 1.637 176.273 174.600 0.061 0.000 0.974 100 S CA 0.651 58.885 58.200 0.056 0.000 0.942 100 S CB -0.355 62.871 63.200 0.044 0.000 0.766 100 S HN 0.628 nan 8.310 nan 0.000 0.536 101 K N 0.525 120.969 120.400 0.073 0.000 2.186 101 K HA 0.216 4.532 4.320 -0.006 0.000 0.202 101 K C 0.321 176.928 176.600 0.011 0.000 1.052 101 K CA 0.374 56.690 56.287 0.048 0.000 0.965 101 K CB -0.131 32.401 32.500 0.052 0.000 0.746 101 K HN 0.429 nan 8.250 nan 0.000 0.457 102 L N 1.165 122.386 121.223 -0.003 0.000 2.375 102 L HA 0.192 4.528 4.340 -0.006 0.000 0.271 102 L C 0.030 176.972 176.870 0.120 0.000 1.107 102 L CA -0.388 54.440 54.840 -0.020 0.000 0.806 102 L CB 1.300 43.303 42.059 -0.094 0.000 1.146 102 L HN -0.143 nan 8.230 nan 0.000 0.447 103 T N 2.641 117.338 114.554 0.237 0.000 2.756 103 T HA 0.335 4.682 4.350 -0.006 0.000 0.290 103 T C -2.367 172.437 174.700 0.174 0.000 0.985 103 T CA -1.213 60.994 62.100 0.178 0.000 0.955 103 T CB 1.346 70.312 68.868 0.163 0.000 0.930 103 T HN 0.334 nan 8.240 nan 0.000 0.451 104 P HA 0.166 nan 4.420 nan 0.000 0.265 104 P C 1.090 178.432 177.300 0.070 0.000 1.187 104 P CA 0.706 63.858 63.100 0.086 0.000 0.766 104 P CB 0.253 31.987 31.700 0.057 0.000 0.820 105 G N 0.822 109.660 108.800 0.063 0.000 2.168 105 G HA2 -0.289 3.668 3.960 -0.006 0.000 0.263 105 G HA3 -0.289 3.668 3.960 -0.006 0.000 0.263 105 G C 0.115 175.017 174.900 0.004 0.000 0.977 105 G CA 0.060 45.180 45.100 0.033 0.000 0.659 105 G HN 0.649 nan 8.290 nan 0.000 0.533 106 E N 0.406 120.608 120.200 0.004 0.000 2.191 106 E HA 0.656 5.003 4.350 -0.006 0.000 0.278 106 E C 0.403 176.860 176.600 -0.239 0.000 0.972 106 E CA -0.143 56.158 56.400 -0.165 0.000 0.804 106 E CB 1.112 30.632 29.700 -0.299 0.000 1.110 106 E HN 0.552 nan 8.360 nan 0.000 0.394 107 A N 3.948 126.592 122.820 -0.294 0.000 2.310 107 A HA 0.468 4.784 4.320 -0.006 0.000 0.299 107 A C -1.455 175.861 177.584 -0.447 0.000 1.147 107 A CA -0.212 51.715 52.037 -0.184 0.000 0.818 107 A CB 0.268 19.219 19.000 -0.082 0.000 1.096 107 A HN 0.579 nan 8.150 nan 0.000 0.495 108 Y N 0.100 120.411 120.300 0.019 0.000 2.524 108 Y HA 0.593 5.138 4.550 -0.008 0.000 0.344 108 Y C 0.531 176.437 175.900 0.010 0.000 1.012 108 Y CA -0.306 57.803 58.100 0.015 0.000 1.068 108 Y CB 2.212 40.685 38.460 0.023 0.000 1.249 108 Y HN 0.840 nan 8.280 nan 0.000 0.468 109 A N 2.255 125.177 122.820 0.170 0.000 2.305 109 A HA 0.701 5.017 4.320 -0.006 0.000 0.322 109 A C -1.663 175.982 177.584 0.101 0.000 1.187 109 A CA -0.564 51.533 52.037 0.099 0.000 0.825 109 A CB -0.034 19.052 19.000 0.144 0.000 1.164 109 A HN 0.717 nan 8.150 nan 0.000 0.498 110 Y N 0.332 120.639 120.300 0.013 0.000 2.409 110 Y HA 0.826 5.379 4.550 0.006 0.000 0.343 110 Y C -0.816 175.087 175.900 0.004 0.000 0.973 110 Y CA -1.706 56.151 58.100 -0.406 0.000 1.064 110 Y CB 1.110 39.117 38.460 -0.756 0.000 1.207 110 Y HN 0.751 nan 8.280 nan 0.000 0.452 111 F N 0.590 120.571 119.950 0.052 0.000 2.745 111 F HA 0.665 5.187 4.527 -0.008 0.000 0.316 111 F C -1.526 174.490 175.800 0.360 0.000 1.155 111 F CA -2.019 56.154 58.000 0.289 0.000 0.937 111 F CB 0.716 39.829 39.000 0.188 0.000 1.361 111 F HN 0.807 nan 8.300 nan 0.000 0.472 112 C N 1.801 121.427 119.300 0.544 0.000 2.295 112 C HA 0.637 5.093 4.460 -0.006 0.000 0.331 112 C C 1.300 176.598 174.990 0.513 0.000 1.280 112 C CA 0.404 59.672 59.018 0.417 0.000 1.746 112 C CB 0.237 28.143 27.740 0.276 0.000 2.328 112 C HN 1.007 nan 8.230 nan 0.000 0.521 113 S N 4.513 120.451 115.700 0.397 0.000 2.575 113 S HA 0.139 4.605 4.470 -0.006 0.000 0.215 113 S C 0.226 174.923 174.600 0.161 0.000 0.966 113 S CA -0.309 58.108 58.200 0.361 0.000 0.911 113 S CB -0.364 63.017 63.200 0.302 0.000 0.780 113 S HN 0.803 nan 8.310 nan 0.000 0.514 114 F N 3.766 123.676 119.950 -0.066 0.000 2.602 114 F HA 0.307 4.828 4.527 -0.010 0.000 0.367 114 F C -2.400 173.063 175.800 -0.561 0.000 1.126 114 F CA -1.871 55.827 58.000 -0.504 0.000 1.321 114 F CB 0.127 38.769 39.000 -0.596 0.000 1.094 114 F HN 0.026 nan 8.300 nan 0.000 0.594 115 P HA 0.052 nan 4.420 nan 0.000 0.259 115 P C 0.403 177.590 177.300 -0.188 0.000 1.163 115 P CA 1.944 64.696 63.100 -0.580 0.000 0.760 115 P CB 0.176 31.437 31.700 -0.731 0.000 0.762 116 G N 2.513 111.312 108.800 -0.002 0.000 2.234 116 G HA2 -0.342 3.614 3.960 -0.006 0.000 0.260 116 G HA3 -0.342 3.614 3.960 -0.006 0.000 0.260 116 G C 1.011 175.945 174.900 0.057 0.000 0.987 116 G CA 0.303 45.416 45.100 0.022 0.000 0.625 116 G HN 0.700 nan 8.290 nan 0.000 0.532 117 H N -0.736 118.340 119.070 0.010 0.000 2.512 117 H HA 0.029 4.583 4.556 -0.004 0.000 0.279 117 H C 2.433 177.749 175.328 -0.020 0.000 0.999 117 H CA 0.464 56.523 56.048 0.018 0.000 1.283 117 H CB -0.069 29.800 29.762 0.179 0.000 1.421 117 H HN 0.788 nan 8.280 nan 0.000 0.554 118 W N 1.475 122.886 121.300 0.184 0.000 2.387 118 W HA -0.049 4.608 4.660 -0.005 0.000 0.272 118 W C 1.590 178.123 176.519 0.023 0.000 1.224 118 W CA 0.848 58.258 57.345 0.109 0.000 1.210 118 W CB -0.643 28.799 29.460 -0.030 0.000 1.125 118 W HN 0.055 nan 8.180 nan 0.000 0.572 119 A N 0.745 123.099 122.820 -0.778 0.000 2.016 119 A HA 0.010 4.326 4.320 -0.006 0.000 0.217 119 A C 2.188 179.600 177.584 -0.288 0.000 1.162 119 A CA 1.452 53.054 52.037 -0.724 0.000 0.662 119 A CB -0.458 17.999 19.000 -0.905 0.000 0.812 119 A HN 0.360 nan 8.150 nan 0.000 0.450 120 M N -1.835 117.638 119.600 -0.211 0.000 2.571 120 M HA 0.320 4.797 4.480 -0.006 0.000 0.259 120 M C -0.060 176.192 176.300 -0.080 0.000 1.205 120 M CA 0.476 55.694 55.300 -0.137 0.000 1.138 120 M CB 0.430 32.926 32.600 -0.173 0.000 1.329 120 M HN 0.228 nan 8.290 nan 0.000 0.503 121 M N 3.028 122.596 119.600 -0.053 0.000 2.268 121 M HA 0.301 4.777 4.480 -0.006 0.000 0.340 121 M C -0.703 175.768 176.300 0.285 0.000 1.099 121 M CA -0.288 54.978 55.300 -0.057 0.000 1.053 121 M CB 0.406 32.778 32.600 -0.380 0.000 1.284 121 M HN -0.079 nan 8.290 nan 0.000 0.410 122 K N 1.170 121.766 120.400 0.326 0.000 2.575 122 K HA 0.918 5.234 4.320 -0.006 0.000 0.279 122 K C -1.302 175.250 176.600 -0.080 0.000 0.969 122 K CA -0.672 55.746 56.287 0.219 0.000 0.868 122 K CB 2.337 34.929 32.500 0.154 0.000 1.457 122 K HN 0.539 nan 8.250 nan 0.000 0.426 123 G N 0.160 108.549 108.800 -0.684 0.000 2.606 123 G HA2 0.549 4.506 3.960 -0.006 0.000 0.300 123 G HA3 0.549 4.506 3.960 -0.006 0.000 0.300 123 G C -1.597 172.802 174.900 -0.834 0.000 1.360 123 G CA -0.557 44.026 45.100 -0.862 0.000 0.783 123 G HN 0.519 nan 8.290 nan 0.000 0.484 124 T N 0.102 114.457 114.554 -0.332 0.000 2.885 124 T HA 0.666 5.012 4.350 -0.006 0.000 0.285 124 T C -0.751 174.097 174.700 0.247 0.000 1.019 124 T CA -0.320 61.755 62.100 -0.041 0.000 1.010 124 T CB 1.750 70.631 68.868 0.022 0.000 1.022 124 T HN 0.568 nan 8.240 nan 0.000 0.466 125 L N 2.984 124.384 121.223 0.296 0.000 2.386 125 L HA 0.757 5.093 4.340 -0.006 0.000 0.271 125 L C -1.172 175.861 176.870 0.271 0.000 0.993 125 L CA -0.625 54.414 54.840 0.331 0.000 0.819 125 L CB 1.270 43.579 42.059 0.417 0.000 1.294 125 L HN 0.714 nan 8.230 nan 0.000 0.414 126 K N 3.818 124.326 120.400 0.180 0.000 2.536 126 K HA 0.489 4.805 4.320 -0.006 0.000 0.269 126 K C -1.672 174.976 176.600 0.080 0.000 0.965 126 K CA -1.043 55.345 56.287 0.169 0.000 0.860 126 K CB 2.265 34.833 32.500 0.113 0.000 1.423 126 K HN 0.408 nan 8.250 nan 0.000 0.438 127 L N 1.401 122.679 121.223 0.090 0.000 2.290 127 L HA 0.456 4.792 4.340 -0.006 0.000 0.284 127 L C -0.680 176.210 176.870 0.033 0.000 1.078 127 L CA 0.728 55.590 54.840 0.035 0.000 0.815 127 L CB 1.295 43.395 42.059 0.069 0.000 1.162 127 L HN 0.835 nan 8.230 nan 0.000 0.435 128 S N 3.719 119.427 115.700 0.014 0.000 2.550 128 S HA 0.766 5.232 4.470 -0.006 0.000 0.270 128 S C -1.075 173.535 174.600 0.016 0.000 1.145 128 S CA -0.687 57.524 58.200 0.020 0.000 0.852 128 S CB 1.257 64.471 63.200 0.023 0.000 1.119 128 S HN 0.908 nan 8.310 nan 0.000 0.465 129 N N 0.000 118.711 118.700 0.019 0.000 1.763 129 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 129 N CA 0.000 53.061 53.050 0.018 0.000 0.885 129 N CB 0.000 38.497 38.487 0.017 0.000 1.341 129 N HN 0.000 nan 8.380 nan 0.000 0.667