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 2ccw_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcEATVESN DAMQYNVKEI VVDKScKQFT MHLKHVGKMA KVAMGHNLVL DATA SEQUENCE TKDADKQAVA TDGMGAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KIAAGENYAY FCSFPGHWAM MKGTLKLGS 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 0.000 177.572 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 Q N -0.838 118.945 119.800 -0.028 0.000 2.391 2 Q HA 0.158 4.496 4.340 -0.004 0.000 0.211 2 Q C 0.688 176.622 176.000 -0.110 0.000 0.908 2 Q CA 1.029 56.796 55.803 -0.060 0.000 0.920 2 Q CB -0.376 28.325 28.738 -0.062 0.000 1.056 2 Q HN 0.982 nan 8.270 nan 0.000 0.523 3 c N 2.154 120.703 118.600 -0.085 0.000 4.209 3 c HA -0.179 4.389 4.570 -0.004 0.000 0.305 3 c C -0.109 173.574 174.090 -0.677 0.000 1.339 3 c CA 0.737 56.983 56.329 -0.137 0.000 2.062 3 c CB -2.252 40.210 42.510 -0.079 0.000 1.307 3 c HN 0.430 nan 8.230 nan 0.000 0.706 4 E N -1.081 118.703 120.200 -0.694 0.000 2.423 4 E HA 0.762 5.109 4.350 -0.004 0.000 0.280 4 E C -0.558 175.781 176.600 -0.435 0.000 1.030 4 E CA -0.176 55.689 56.400 -0.892 0.000 0.812 4 E CB 1.901 31.406 29.700 -0.325 0.000 1.313 4 E HN 0.608 nan 8.360 nan 0.000 0.456 5 A N 0.747 123.397 122.820 -0.285 0.000 2.549 5 A HA 0.748 5.066 4.320 -0.004 0.000 0.297 5 A C -1.178 176.419 177.584 0.021 0.000 1.061 5 A CA -0.579 51.454 52.037 -0.007 0.000 0.690 5 A CB 2.078 21.161 19.000 0.139 0.000 1.287 5 A HN 0.334 nan 8.150 nan 0.000 0.402 6 T N 1.257 115.824 114.554 0.020 0.000 2.807 6 T HA 0.585 4.933 4.350 -0.004 0.000 0.279 6 T C -0.764 173.919 174.700 -0.028 0.000 0.993 6 T CA -0.307 61.806 62.100 0.022 0.000 0.970 6 T CB 1.245 70.112 68.868 -0.001 0.000 0.950 6 T HN 0.599 nan 8.240 nan 0.000 0.441 7 V N 3.661 123.541 119.914 -0.056 0.000 2.495 7 V HA 0.407 4.525 4.120 -0.004 0.000 0.298 7 V C -0.042 176.038 176.094 -0.022 0.000 1.031 7 V CA -0.920 61.319 62.300 -0.101 0.000 0.871 7 V CB 1.820 33.461 31.823 -0.303 0.000 0.988 7 V HN 0.840 nan 8.190 nan 0.000 0.432 8 E N 2.457 122.670 120.200 0.020 0.000 2.216 8 E HA 0.606 4.954 4.350 -0.004 0.000 0.279 8 E C -0.484 176.172 176.600 0.094 0.000 0.997 8 E CA -0.355 56.079 56.400 0.058 0.000 0.817 8 E CB 1.892 31.623 29.700 0.051 0.000 1.096 8 E HN 0.787 nan 8.360 nan 0.000 0.393 9 S N 2.338 118.070 115.700 0.052 0.000 2.536 9 S HA 0.620 5.088 4.470 -0.004 0.000 0.298 9 S C -0.499 173.996 174.600 -0.175 0.000 1.083 9 S CA -1.010 57.127 58.200 -0.104 0.000 0.995 9 S CB 1.509 64.567 63.200 -0.237 0.000 1.058 9 S HN 0.622 nan 8.310 nan 0.000 0.488 10 N N -0.254 118.325 118.700 -0.202 0.000 3.102 10 N HA 0.413 5.151 4.740 -0.004 0.000 0.299 10 N C -0.856 174.699 175.510 0.075 0.000 1.482 10 N CA -0.869 52.165 53.050 -0.026 0.000 0.785 10 N CB -0.153 38.339 38.487 0.008 0.000 1.680 10 N HN 0.390 nan 8.380 nan 0.000 0.594 11 D N -0.800 119.673 120.400 0.120 0.000 2.363 11 D HA 0.173 4.810 4.640 -0.004 0.000 0.226 11 D C 0.386 176.704 176.300 0.030 0.000 1.020 11 D CA 0.561 54.628 54.000 0.112 0.000 0.892 11 D CB -0.133 40.727 40.800 0.100 0.000 0.900 11 D HN 0.636 nan 8.370 nan 0.000 0.531 12 A N -0.072 122.744 122.820 -0.007 0.000 2.545 12 A HA 0.336 4.653 4.320 -0.004 0.000 0.277 12 A C 0.834 178.354 177.584 -0.106 0.000 1.301 12 A CA -0.322 51.687 52.037 -0.047 0.000 0.935 12 A CB -0.080 18.898 19.000 -0.037 0.000 1.093 12 A HN 0.037 nan 8.150 nan 0.000 0.519 13 M N -0.548 118.966 119.600 -0.143 0.000 2.353 13 M HA -0.175 4.303 4.480 -0.004 0.000 0.202 13 M C -0.570 175.554 176.300 -0.293 0.000 0.434 13 M CA 0.820 55.952 55.300 -0.280 0.000 0.477 13 M CB -2.010 30.417 32.600 -0.288 0.000 1.592 13 M HN 0.633 nan 8.290 nan 0.000 0.895 14 Q N -0.220 119.417 119.800 -0.273 0.000 2.375 14 Q HA 0.618 4.956 4.340 -0.004 0.000 0.271 14 Q C -1.150 174.748 176.000 -0.170 0.000 1.074 14 Q CA -0.909 54.773 55.803 -0.201 0.000 0.808 14 Q CB 1.784 30.471 28.738 -0.085 0.000 1.327 14 Q HN 0.260 nan 8.270 nan 0.000 0.441 15 Y N 1.687 121.929 120.300 -0.096 0.000 2.320 15 Y HA 0.084 4.630 4.550 -0.006 0.000 0.324 15 Y C 1.300 177.201 175.900 0.003 0.000 1.190 15 Y CA -1.125 56.956 58.100 -0.031 0.000 1.215 15 Y CB 0.704 39.209 38.460 0.076 0.000 1.221 15 Y HN 0.706 nan 8.280 nan 0.000 0.486 16 N N 0.395 119.203 118.700 0.180 0.000 2.412 16 N HA -0.007 4.730 4.740 -0.004 0.000 0.184 16 N C -0.555 175.018 175.510 0.105 0.000 1.101 16 N CA 0.493 53.606 53.050 0.105 0.000 0.881 16 N CB 0.026 38.553 38.487 0.067 0.000 0.969 16 N HN 0.250 nan 8.380 nan 0.000 0.459 17 V N -2.532 117.464 119.914 0.138 0.000 2.638 17 V HA 0.594 4.712 4.120 -0.004 0.000 0.306 17 V C -0.184 176.052 176.094 0.238 0.000 1.052 17 V CA -0.917 61.467 62.300 0.140 0.000 0.885 17 V CB 2.058 33.935 31.823 0.090 0.000 0.999 17 V HN -0.260 nan 8.190 nan 0.000 0.424 18 K N 1.888 122.407 120.400 0.199 0.000 2.355 18 K HA 0.526 4.843 4.320 -0.004 0.000 0.198 18 K C 0.676 177.397 176.600 0.203 0.000 1.039 18 K CA 1.107 57.502 56.287 0.180 0.000 1.075 18 K CB 0.524 33.084 32.500 0.099 0.000 0.870 18 K HN 1.098 nan 8.250 nan 0.000 0.540 19 E N 0.775 121.118 120.200 0.239 0.000 2.308 19 E HA 0.659 5.006 4.350 -0.004 0.000 0.275 19 E C -1.182 175.545 176.600 0.212 0.000 0.890 19 E CA -0.722 55.816 56.400 0.229 0.000 0.754 19 E CB 1.237 31.016 29.700 0.132 0.000 1.207 19 E HN 0.132 nan 8.360 nan 0.000 0.426 20 I N 1.308 122.005 120.570 0.212 0.000 2.498 20 I HA 0.562 4.729 4.170 -0.004 0.000 0.290 20 I C -0.762 175.377 176.117 0.038 0.000 1.032 20 I CA -1.327 60.023 61.300 0.084 0.000 1.073 20 I CB 2.327 40.311 38.000 -0.028 0.000 1.251 20 I HN 0.398 nan 8.210 nan 0.000 0.426 21 V N 6.719 126.642 119.914 0.015 0.000 2.384 21 V HA 0.326 4.444 4.120 -0.004 0.000 0.287 21 V C -0.026 176.006 176.094 -0.103 0.000 1.020 21 V CA -0.750 61.535 62.300 -0.024 0.000 0.850 21 V CB 1.882 33.717 31.823 0.021 0.000 0.987 21 V HN 0.378 nan 8.190 nan 0.000 0.436 22 V N 3.946 123.716 119.914 -0.240 0.000 2.406 22 V HA 0.189 4.307 4.120 -0.004 0.000 0.272 22 V C 0.273 176.315 176.094 -0.087 0.000 1.043 22 V CA -0.367 61.724 62.300 -0.348 0.000 0.915 22 V CB 1.331 32.830 31.823 -0.540 0.000 0.988 22 V HN 0.975 nan 8.190 nan 0.000 0.466 23 D N 3.608 124.022 120.400 0.024 0.000 2.414 23 D HA 0.061 4.698 4.640 -0.004 0.000 0.242 23 D C 1.429 177.737 176.300 0.014 0.000 1.129 23 D CA -0.069 53.950 54.000 0.031 0.000 0.885 23 D CB 0.897 41.730 40.800 0.056 0.000 1.198 23 D HN 0.690 nan 8.370 nan 0.000 0.437 24 K N 0.755 121.161 120.400 0.010 0.000 2.442 24 K HA -0.128 4.190 4.320 -0.004 0.000 0.198 24 K C 1.345 177.951 176.600 0.009 0.000 1.042 24 K CA 1.148 57.439 56.287 0.007 0.000 0.958 24 K CB -0.092 32.414 32.500 0.009 0.000 0.766 24 K HN 0.298 nan 8.250 nan 0.000 0.474 25 S N 0.059 115.767 115.700 0.013 0.000 2.561 25 S HA 0.023 4.491 4.470 -0.004 0.000 0.225 25 S C 0.679 175.283 174.600 0.008 0.000 0.977 25 S CA -0.295 57.911 58.200 0.010 0.000 0.926 25 S CB -0.605 62.602 63.200 0.011 0.000 0.769 25 S HN 0.338 nan 8.310 nan 0.000 0.533 26 c N 2.353 120.961 118.600 0.014 0.000 2.435 26 c HA 0.460 5.028 4.570 -0.004 0.000 0.375 26 c C 1.634 175.718 174.090 -0.010 0.000 1.281 26 c CA -0.728 55.608 56.329 0.011 0.000 1.963 26 c CB 0.784 43.329 42.510 0.059 0.000 2.490 26 c HN 0.641 nan 8.230 nan 0.000 0.557 27 K N 1.258 121.644 120.400 -0.023 0.000 2.166 27 K HA 0.051 4.369 4.320 -0.004 0.000 0.201 27 K C 0.530 177.095 176.600 -0.059 0.000 1.052 27 K CA 1.079 57.347 56.287 -0.031 0.000 0.969 27 K CB 0.235 32.720 32.500 -0.026 0.000 0.761 27 K HN 0.769 nan 8.250 nan 0.000 0.459 28 Q N -0.872 118.875 119.800 -0.089 0.000 2.458 28 Q HA 0.381 4.719 4.340 -0.004 0.000 0.282 28 Q C -1.733 174.148 176.000 -0.197 0.000 1.106 28 Q CA -0.931 54.770 55.803 -0.170 0.000 0.814 28 Q CB 2.307 30.955 28.738 -0.149 0.000 1.425 28 Q HN 0.031 nan 8.270 nan 0.000 0.437 29 F N -0.049 119.520 119.950 -0.635 0.000 2.569 29 F HA 0.488 5.014 4.527 -0.002 0.000 0.312 29 F C -1.129 174.316 175.800 -0.592 0.000 1.109 29 F CA -0.265 57.356 58.000 -0.633 0.000 0.919 29 F CB 2.243 40.757 39.000 -0.811 0.000 1.211 29 F HN 0.340 nan 8.300 nan 0.000 0.446 30 T N 6.750 120.793 114.554 -0.850 0.000 2.792 30 T HA 0.493 4.841 4.350 -0.004 0.000 0.280 30 T C -0.419 173.900 174.700 -0.636 0.000 0.990 30 T CA -0.635 61.106 62.100 -0.599 0.000 0.960 30 T CB 1.135 69.666 68.868 -0.562 0.000 0.939 30 T HN 0.384 nan 8.240 nan 0.000 0.439 31 M N 3.529 122.937 119.600 -0.321 0.000 2.149 31 M HA 0.354 4.832 4.480 -0.004 0.000 0.342 31 M C -0.686 175.428 176.300 -0.311 0.000 1.068 31 M CA -0.503 54.678 55.300 -0.198 0.000 0.991 31 M CB 1.057 33.667 32.600 0.016 0.000 1.596 31 M HN 0.671 nan 8.290 nan 0.000 0.439 32 H N 2.353 121.367 119.070 -0.094 0.000 2.488 32 H HA 0.541 5.094 4.556 -0.004 0.000 0.322 32 H C -1.012 174.285 175.328 -0.051 0.000 1.078 32 H CA -0.562 55.446 56.048 -0.066 0.000 1.260 32 H CB 1.650 31.367 29.762 -0.076 0.000 1.425 32 H HN 0.475 nan 8.280 nan 0.000 0.471 33 L N 3.471 124.750 121.223 0.094 0.000 2.322 33 L HA 0.425 4.763 4.340 -0.004 0.000 0.281 33 L C -1.015 175.923 176.870 0.113 0.000 1.014 33 L CA -0.462 54.426 54.840 0.081 0.000 0.815 33 L CB 0.968 43.085 42.059 0.098 0.000 1.247 33 L HN 0.529 nan 8.230 nan 0.000 0.421 34 K N 3.275 123.740 120.400 0.107 0.000 2.270 34 K HA 0.370 4.687 4.320 -0.004 0.000 0.255 34 K C -1.285 175.425 176.600 0.185 0.000 0.936 34 K CA -0.915 55.449 56.287 0.128 0.000 0.809 34 K CB 1.545 34.097 32.500 0.087 0.000 1.131 34 K HN 0.516 nan 8.250 nan 0.000 0.427 35 H N 3.167 122.308 119.070 0.118 0.000 2.661 35 H HA 0.127 4.681 4.556 -0.003 0.000 0.290 35 H C 0.354 175.740 175.328 0.097 0.000 1.082 35 H CA -0.528 55.609 56.048 0.149 0.000 1.234 35 H CB 0.627 30.480 29.762 0.152 0.000 1.387 35 H HN 0.458 nan 8.280 nan 0.000 0.476 36 V N 2.726 122.837 119.914 0.328 0.000 3.623 36 V HA 0.400 4.517 4.120 -0.004 0.000 0.271 36 V C 1.102 177.330 176.094 0.224 0.000 1.248 36 V CA 0.425 62.850 62.300 0.207 0.000 1.156 36 V CB -0.242 31.651 31.823 0.116 0.000 0.870 36 V HN 0.567 nan 8.190 nan 0.000 0.453 37 G N 1.329 110.377 108.800 0.413 0.000 2.531 37 G HA2 0.454 4.412 3.960 -0.004 0.000 0.281 37 G HA3 0.454 4.412 3.960 -0.004 0.000 0.281 37 G C 0.463 175.409 174.900 0.077 0.000 1.382 37 G CA -0.111 45.144 45.100 0.258 0.000 1.045 37 G HN 0.556 nan 8.290 nan 0.000 0.533 38 K N -1.684 118.736 120.400 0.032 0.000 2.438 38 K HA 0.321 4.639 4.320 -0.004 0.000 0.206 38 K C 0.516 177.076 176.600 -0.067 0.000 1.081 38 K CA -0.300 55.967 56.287 -0.034 0.000 1.053 38 K CB 0.404 32.901 32.500 -0.005 0.000 0.908 38 K HN 0.253 nan 8.250 nan 0.000 0.556 39 M N 2.184 121.743 119.600 -0.068 0.000 2.250 39 M HA 0.321 4.799 4.480 -0.004 0.000 0.344 39 M C 0.301 176.509 176.300 -0.152 0.000 1.150 39 M CA -0.394 54.863 55.300 -0.071 0.000 1.147 39 M CB 1.331 33.923 32.600 -0.014 0.000 1.498 39 M HN 0.206 nan 8.290 nan 0.000 0.461 40 A N 2.769 125.535 122.820 -0.090 0.000 2.366 40 A HA 0.162 4.479 4.320 -0.004 0.000 0.249 40 A C 0.995 178.535 177.584 -0.073 0.000 1.084 40 A CA -0.172 51.818 52.037 -0.078 0.000 0.794 40 A CB 0.320 19.305 19.000 -0.025 0.000 1.034 40 A HN 0.959 nan 8.150 nan 0.000 0.491 41 K N 0.434 120.811 120.400 -0.039 0.000 2.103 41 K HA -0.166 4.151 4.320 -0.004 0.000 0.207 41 K C 1.832 178.511 176.600 0.131 0.000 1.048 41 K CA 1.621 57.920 56.287 0.019 0.000 0.930 41 K CB -0.622 31.941 32.500 0.106 0.000 0.716 41 K HN 0.740 nan 8.250 nan 0.000 0.444 42 V N -1.374 118.622 119.914 0.137 0.000 2.469 42 V HA -0.222 3.895 4.120 -0.004 0.000 0.251 42 V C 2.008 178.253 176.094 0.252 0.000 1.064 42 V CA 2.054 64.477 62.300 0.205 0.000 1.066 42 V CB -0.729 31.165 31.823 0.118 0.000 0.667 42 V HN 0.257 nan 8.190 nan 0.000 0.461 43 A N -0.987 121.906 122.820 0.121 0.000 1.973 43 A HA 0.528 4.846 4.320 -0.004 0.000 0.210 43 A C 1.794 179.367 177.584 -0.018 0.000 1.200 43 A CA 1.078 53.170 52.037 0.092 0.000 0.707 43 A CB 0.026 19.049 19.000 0.040 0.000 0.862 43 A HN 0.569 nan 8.150 nan 0.000 0.461 44 M N -0.108 119.347 119.600 -0.243 0.000 4.981 44 M HA 0.282 4.759 4.480 -0.004 0.000 0.584 44 M C 0.104 176.000 176.300 -0.673 0.000 2.270 44 M CA -0.062 54.978 55.300 -0.434 0.000 0.414 44 M CB 0.988 33.492 32.600 -0.161 0.000 1.445 44 M HN 0.313 nan 8.290 nan 0.000 0.634 45 G N 0.272 108.458 108.800 -1.023 0.000 2.569 45 G HA2 0.451 4.409 3.960 -0.004 0.000 0.249 45 G HA3 0.451 4.409 3.960 -0.004 0.000 0.249 45 G C -0.896 173.618 174.900 -0.643 0.000 1.216 45 G CA -0.029 44.723 45.100 -0.579 0.000 0.845 45 G HN 0.575 nan 8.290 nan 0.000 0.568 46 H N 0.032 119.167 119.070 0.107 0.000 2.851 46 H HA 0.396 4.950 4.556 -0.003 0.000 0.372 46 H C -0.122 175.348 175.328 0.238 0.000 1.158 46 H CA -0.781 55.366 56.048 0.164 0.000 1.159 46 H CB 2.413 32.221 29.762 0.077 0.000 1.757 46 H HN 0.700 nan 8.280 nan 0.000 0.546 47 N N 1.190 120.136 118.700 0.409 0.000 3.038 47 N HA 0.472 5.209 4.740 -0.004 0.000 0.307 47 N C -1.423 174.281 175.510 0.323 0.000 1.441 47 N CA -0.791 52.451 53.050 0.320 0.000 0.772 47 N CB 1.402 40.060 38.487 0.285 0.000 1.651 47 N HN 0.449 nan 8.380 nan 0.000 0.593 48 L N 0.073 121.426 121.223 0.218 0.000 2.381 48 L HA 0.637 4.975 4.340 -0.004 0.000 0.274 48 L C -1.198 175.694 176.870 0.037 0.000 0.988 48 L CA -1.035 53.901 54.840 0.159 0.000 0.824 48 L CB 2.094 44.193 42.059 0.066 0.000 1.263 48 L HN 0.321 nan 8.230 nan 0.000 0.410 49 V N 4.118 123.932 119.914 -0.166 0.000 2.531 49 V HA 0.452 4.570 4.120 -0.004 0.000 0.301 49 V C -0.673 175.205 176.094 -0.360 0.000 1.034 49 V CA -0.586 61.511 62.300 -0.339 0.000 0.865 49 V CB 2.340 33.757 31.823 -0.677 0.000 0.995 49 V HN 0.444 nan 8.190 nan 0.000 0.424 50 L N 5.677 126.815 121.223 -0.142 0.000 2.305 50 L HA 0.911 5.249 4.340 -0.004 0.000 0.284 50 L C 0.132 177.016 176.870 0.023 0.000 1.013 50 L CA 0.542 55.354 54.840 -0.046 0.000 0.819 50 L CB 1.702 43.640 42.059 -0.201 0.000 1.227 50 L HN 0.968 nan 8.230 nan 0.000 0.417 51 T N 0.894 115.567 114.554 0.199 0.000 2.841 51 T HA 0.523 4.871 4.350 -0.004 0.000 0.296 51 T C -0.392 174.489 174.700 0.301 0.000 1.166 51 T CA -1.120 61.118 62.100 0.230 0.000 1.007 51 T CB 0.992 70.026 68.868 0.278 0.000 1.253 51 T HN 0.530 nan 8.240 nan 0.000 0.511 52 K N 0.995 121.528 120.400 0.221 0.000 2.527 52 K HA 0.033 4.351 4.320 -0.004 0.000 0.278 52 K C 0.789 177.385 176.600 -0.007 0.000 0.981 52 K CA 0.146 56.448 56.287 0.025 0.000 1.009 52 K CB 0.334 32.806 32.500 -0.046 0.000 0.895 52 K HN 0.768 nan 8.250 nan 0.000 0.493 53 D N 2.317 122.662 120.400 -0.092 0.000 2.149 53 D HA -0.190 4.448 4.640 -0.004 0.000 0.198 53 D C 1.590 177.833 176.300 -0.094 0.000 0.990 53 D CA 1.760 55.721 54.000 -0.065 0.000 0.839 53 D CB 0.151 40.902 40.800 -0.082 0.000 0.948 53 D HN 0.615 nan 8.370 nan 0.000 0.460 54 A N -0.148 122.612 122.820 -0.099 0.000 2.067 54 A HA -0.108 4.209 4.320 -0.004 0.000 0.219 54 A C 1.508 179.026 177.584 -0.111 0.000 1.158 54 A CA 1.423 53.400 52.037 -0.099 0.000 0.661 54 A CB -0.138 18.812 19.000 -0.084 0.000 0.801 54 A HN 0.179 nan 8.150 nan 0.000 0.452 55 D N -0.983 119.362 120.400 -0.091 0.000 2.349 55 D HA 0.019 4.656 4.640 -0.004 0.000 0.214 55 D C 1.623 177.828 176.300 -0.158 0.000 1.063 55 D CA 0.299 54.246 54.000 -0.088 0.000 0.847 55 D CB 0.095 40.885 40.800 -0.016 0.000 0.933 55 D HN 0.598 nan 8.370 nan 0.000 0.513 56 K N 1.124 121.360 120.400 -0.274 0.000 2.009 56 K HA -0.224 4.094 4.320 -0.004 0.000 0.210 56 K C 1.915 178.030 176.600 -0.810 0.000 1.049 56 K CA 1.279 57.173 56.287 -0.655 0.000 0.929 56 K CB 0.082 32.132 32.500 -0.750 0.000 0.714 56 K HN 0.023 nan 8.250 nan 0.000 0.440 57 Q N -0.259 119.092 119.800 -0.747 0.000 2.079 57 Q HA -0.133 4.205 4.340 -0.004 0.000 0.200 57 Q C 1.935 177.608 176.000 -0.545 0.000 0.974 57 Q CA 1.405 56.652 55.803 -0.926 0.000 0.840 57 Q CB -0.148 28.119 28.738 -0.785 0.000 0.898 57 Q HN 0.480 nan 8.270 nan 0.000 0.430 58 A N -0.132 122.489 122.820 -0.331 0.000 1.902 58 A HA -0.130 4.188 4.320 -0.004 0.000 0.217 58 A C 2.177 179.676 177.584 -0.141 0.000 1.181 58 A CA 1.486 53.408 52.037 -0.192 0.000 0.623 58 A CB -0.665 18.258 19.000 -0.129 0.000 0.818 58 A HN 0.304 nan 8.150 nan 0.000 0.443 59 V N -0.250 119.594 119.914 -0.116 0.000 2.358 59 V HA -0.208 3.910 4.120 -0.004 0.000 0.246 59 V C 3.048 179.154 176.094 0.020 0.000 1.047 59 V CA 1.816 64.119 62.300 0.005 0.000 1.035 59 V CB -1.119 30.792 31.823 0.147 0.000 0.658 59 V HN 0.611 nan 8.190 nan 0.000 0.452 60 A N -0.359 122.410 122.820 -0.084 0.000 1.933 60 A HA -0.225 4.093 4.320 -0.004 0.000 0.218 60 A C 2.395 179.941 177.584 -0.064 0.000 1.175 60 A CA 2.537 54.543 52.037 -0.052 0.000 0.628 60 A CB -0.898 17.860 19.000 -0.404 0.000 0.814 60 A HN 0.504 nan 8.150 nan 0.000 0.444 61 T N 0.075 114.547 114.554 -0.137 0.000 2.737 61 T HA -0.107 4.241 4.350 -0.004 0.000 0.265 61 T C 1.525 176.211 174.700 -0.022 0.000 1.038 61 T CA 1.489 63.549 62.100 -0.066 0.000 1.144 61 T CB -0.410 68.403 68.868 -0.092 0.000 0.866 61 T HN 0.441 nan 8.240 nan 0.000 0.434 62 D N 0.855 121.240 120.400 -0.026 0.000 2.144 62 D HA -0.024 4.613 4.640 -0.004 0.000 0.199 62 D C 2.313 178.626 176.300 0.023 0.000 0.984 62 D CA 1.114 55.111 54.000 -0.004 0.000 0.834 62 D CB -0.735 40.058 40.800 -0.012 0.000 0.955 62 D HN 0.469 nan 8.370 nan 0.000 0.465 63 G N 0.814 109.640 108.800 0.042 0.000 2.418 63 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.217 63 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.217 63 G C 1.589 176.597 174.900 0.179 0.000 1.158 63 G CA 0.837 45.994 45.100 0.094 0.000 0.771 63 G HN 0.249 nan 8.290 nan 0.000 0.545 64 M N 1.016 120.680 119.600 0.106 0.000 2.108 64 M HA -0.008 4.469 4.480 -0.004 0.000 0.261 64 M C 2.511 178.901 176.300 0.151 0.000 1.066 64 M CA 2.145 57.499 55.300 0.091 0.000 1.107 64 M CB -0.341 32.245 32.600 -0.023 0.000 1.356 64 M HN 0.190 nan 8.290 nan 0.000 0.406 65 G N -0.856 107.990 108.800 0.077 0.000 2.471 65 G HA2 -0.044 3.914 3.960 -0.004 0.000 0.219 65 G HA3 -0.044 3.914 3.960 -0.004 0.000 0.219 65 G C 1.432 176.353 174.900 0.035 0.000 1.125 65 G CA 0.744 45.872 45.100 0.047 0.000 0.775 65 G HN 0.644 nan 8.290 nan 0.000 0.548 66 A N -0.196 122.648 122.820 0.040 0.000 1.968 66 A HA 0.491 4.808 4.320 -0.004 0.000 0.217 66 A C 1.604 179.135 177.584 -0.089 0.000 1.169 66 A CA 1.592 53.620 52.037 -0.015 0.000 0.638 66 A CB -0.602 18.387 19.000 -0.019 0.000 0.812 66 A HN 1.809 nan 8.150 nan 0.000 0.446 67 G N -2.394 106.325 108.800 -0.135 0.000 2.707 67 G HA2 0.016 3.974 3.960 -0.004 0.000 0.686 67 G HA3 0.016 3.974 3.960 -0.004 0.000 0.686 67 G C 0.208 174.511 174.900 -0.995 0.000 1.315 67 G CA -0.131 44.717 45.100 -0.421 0.000 0.832 67 G HN 1.055 nan 8.290 nan 0.000 0.573 68 L N 0.912 121.449 121.223 -1.143 0.000 2.083 68 L HA 0.272 4.610 4.340 -0.004 0.000 0.209 68 L C 3.025 179.666 176.870 -0.383 0.000 1.083 68 L CA 3.409 57.691 54.840 -0.929 0.000 0.752 68 L CB -0.860 40.969 42.059 -0.383 0.000 0.899 68 L HN 1.603 nan 8.230 nan 0.000 0.433 69 A N -1.535 121.131 122.820 -0.256 0.000 2.121 69 A HA -0.121 4.197 4.320 -0.004 0.000 0.218 69 A C 1.818 179.342 177.584 -0.100 0.000 1.154 69 A CA 1.034 52.995 52.037 -0.127 0.000 0.679 69 A CB -0.349 18.599 19.000 -0.087 0.000 0.795 69 A HN 0.578 nan 8.150 nan 0.000 0.458 70 Q N -0.010 119.702 119.800 -0.146 0.000 2.222 70 Q HA 0.075 4.413 4.340 -0.004 0.000 0.206 70 Q C -0.652 175.308 176.000 -0.067 0.000 0.877 70 Q CA 0.141 55.893 55.803 -0.085 0.000 0.958 70 Q CB 0.113 28.798 28.738 -0.088 0.000 1.075 70 Q HN 0.618 nan 8.270 nan 0.000 0.483 71 D N -0.090 120.266 120.400 -0.072 0.000 2.911 71 D HA -0.238 4.400 4.640 -0.004 0.000 0.227 71 D C -0.710 175.639 176.300 0.081 0.000 1.164 71 D CA 0.540 54.564 54.000 0.040 0.000 0.782 71 D CB -1.323 39.578 40.800 0.169 0.000 1.094 71 D HN 0.364 nan 8.370 nan 0.000 0.425 72 Y N -3.376 116.918 120.300 -0.010 0.000 3.491 72 Y HA -0.274 4.274 4.550 -0.003 0.000 0.215 72 Y C 0.089 175.952 175.900 -0.062 0.000 1.219 72 Y CA 0.612 58.689 58.100 -0.038 0.000 1.485 72 Y CB -1.588 36.852 38.460 -0.034 0.000 1.450 72 Y HN 0.114 nan 8.280 nan 0.000 0.603 73 V N 0.216 120.111 119.914 -0.031 0.000 2.623 73 V HA 0.232 4.350 4.120 -0.004 0.000 0.304 73 V C 0.235 176.266 176.094 -0.106 0.000 1.054 73 V CA -1.926 60.291 62.300 -0.139 0.000 0.882 73 V CB 2.053 33.587 31.823 -0.481 0.000 1.002 73 V HN 0.156 nan 8.190 nan 0.000 0.424 74 K N 3.451 123.816 120.400 -0.058 0.000 2.484 74 K HA 0.393 4.711 4.320 -0.004 0.000 0.280 74 K C 0.454 177.030 176.600 -0.039 0.000 1.013 74 K CA 0.048 56.313 56.287 -0.036 0.000 1.029 74 K CB 0.659 33.148 32.500 -0.018 0.000 0.902 74 K HN 0.930 nan 8.250 nan 0.000 0.481 75 A N 3.478 126.285 122.820 -0.022 0.000 2.520 75 A HA 0.319 4.637 4.320 -0.004 0.000 0.245 75 A C 1.171 178.759 177.584 0.006 0.000 1.072 75 A CA 0.616 52.652 52.037 -0.002 0.000 0.761 75 A CB -0.482 18.520 19.000 0.003 0.000 1.004 75 A HN 1.158 nan 8.150 nan 0.000 0.499 76 G N 1.956 110.769 108.800 0.022 0.000 2.155 76 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.257 76 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.257 76 G C 0.108 175.018 174.900 0.018 0.000 0.983 76 G CA 0.393 45.507 45.100 0.024 0.000 0.676 76 G HN 1.075 nan 8.290 nan 0.000 0.528 77 D N 1.123 121.529 120.400 0.010 0.000 2.389 77 D HA 0.254 4.892 4.640 -0.004 0.000 0.263 77 D C 2.036 178.348 176.300 0.019 0.000 1.255 77 D CA 0.850 54.855 54.000 0.007 0.000 0.914 77 D CB 0.583 41.380 40.800 -0.005 0.000 1.116 77 D HN 0.392 nan 8.370 nan 0.000 0.502 78 T N 1.506 116.071 114.554 0.018 0.000 3.072 78 T HA -0.040 4.307 4.350 -0.004 0.000 0.266 78 T C 1.531 176.247 174.700 0.026 0.000 1.127 78 T CA 0.502 62.615 62.100 0.022 0.000 1.107 78 T CB 0.032 68.911 68.868 0.018 0.000 0.910 78 T HN 0.362 nan 8.240 nan 0.000 0.513 79 R N 0.547 121.063 120.500 0.026 0.000 2.299 79 R HA 0.257 4.595 4.340 -0.004 0.000 0.197 79 R C -0.069 176.261 176.300 0.049 0.000 0.971 79 R CA -0.028 56.094 56.100 0.037 0.000 1.030 79 R CB 0.149 30.468 30.300 0.031 0.000 0.932 79 R HN 0.292 nan 8.270 nan 0.000 0.477 80 V N 1.822 121.760 119.914 0.040 0.000 2.385 80 V HA 0.100 4.217 4.120 -0.004 0.000 0.269 80 V C 1.342 177.447 176.094 0.018 0.000 1.043 80 V CA -0.113 62.210 62.300 0.039 0.000 0.906 80 V CB 1.283 33.129 31.823 0.039 0.000 0.995 80 V HN 0.173 nan 8.190 nan 0.000 0.467 81 I N 3.591 124.138 120.570 -0.038 0.000 2.353 81 I HA 0.139 4.307 4.170 -0.004 0.000 0.248 81 I C 1.092 177.125 176.117 -0.140 0.000 1.119 81 I CA 1.357 62.579 61.300 -0.130 0.000 1.417 81 I CB 0.104 37.925 38.000 -0.299 0.000 1.078 81 I HN 0.729 nan 8.210 nan 0.000 0.421 82 A N -0.385 122.364 122.820 -0.119 0.000 2.597 82 A HA 0.661 4.979 4.320 -0.004 0.000 0.292 82 A C -1.407 176.209 177.584 0.053 0.000 1.057 82 A CA -0.528 51.483 52.037 -0.044 0.000 0.674 82 A CB 0.831 19.778 19.000 -0.089 0.000 1.278 82 A HN 0.451 nan 8.150 nan 0.000 0.416 83 H N -1.480 117.575 119.070 -0.026 0.000 3.046 83 H HA 0.782 5.336 4.556 -0.004 0.000 0.361 83 H C -0.193 175.144 175.328 0.014 0.000 1.235 83 H CA -0.146 55.890 56.048 -0.021 0.000 1.146 83 H CB 1.031 30.780 29.762 -0.022 0.000 1.859 83 H HN 0.934 nan 8.280 nan 0.000 0.548 84 T N -0.598 113.989 114.554 0.056 0.000 2.824 84 T HA 0.382 4.729 4.350 -0.004 0.000 0.277 84 T C 0.175 174.970 174.700 0.158 0.000 0.975 84 T CA -1.143 60.977 62.100 0.033 0.000 0.966 84 T CB 0.908 69.823 68.868 0.079 0.000 1.054 84 T HN 0.655 nan 8.240 nan 0.000 0.533 85 K N 0.278 120.744 120.400 0.109 0.000 2.180 85 K HA 0.391 4.708 4.320 -0.004 0.000 0.251 85 K C -0.374 176.344 176.600 0.197 0.000 1.014 85 K CA -0.699 55.682 56.287 0.158 0.000 0.913 85 K CB 0.514 33.074 32.500 0.101 0.000 1.008 85 K HN 0.359 nan 8.250 nan 0.000 0.490 86 V N 3.868 123.909 119.914 0.212 0.000 2.508 86 V HA 0.137 4.254 4.120 -0.004 0.000 0.281 86 V C 0.324 176.535 176.094 0.196 0.000 1.041 86 V CA -0.098 62.352 62.300 0.251 0.000 1.016 86 V CB -0.160 31.860 31.823 0.327 0.000 0.984 86 V HN 0.550 nan 8.190 nan 0.000 0.478 87 I N 2.151 122.847 120.570 0.210 0.000 2.740 87 I HA 0.997 5.165 4.170 -0.004 0.000 0.303 87 I C 0.362 176.580 176.117 0.168 0.000 1.044 87 I CA -0.644 60.760 61.300 0.172 0.000 1.064 87 I CB 2.215 40.328 38.000 0.188 0.000 1.249 87 I HN 0.578 nan 8.210 nan 0.000 0.433 88 G N 1.746 110.561 108.800 0.026 0.000 0.000 88 G HA2 0.586 4.544 3.960 -0.004 0.000 0.000 88 G HA3 0.586 4.544 3.960 -0.004 0.000 0.000 88 G C -0.156 174.438 174.900 -0.509 0.000 0.000 88 G CA -0.831 44.145 45.100 -0.208 0.000 0.000 88 G HN 1.017 nan 8.290 nan 0.000 0.000 89 G N -1.759 106.519 108.800 -0.870 0.000 2.321 89 G HA2 0.482 4.439 3.960 -0.004 0.000 0.237 89 G HA3 0.482 4.439 3.960 -0.004 0.000 0.237 89 G C 1.254 176.015 174.900 -0.231 0.000 1.282 89 G CA 0.920 45.611 45.100 -0.682 0.000 0.886 89 G HN 2.006 nan 8.290 nan 0.000 0.528 90 G N 1.397 110.146 108.800 -0.086 0.000 2.179 90 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.260 90 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.260 90 G C 0.233 175.139 174.900 0.010 0.000 0.977 90 G CA 0.705 45.796 45.100 -0.015 0.000 0.641 90 G HN 0.812 nan 8.290 nan 0.000 0.533 91 E N -0.189 120.029 120.200 0.029 0.000 2.243 91 E HA 0.739 5.086 4.350 -0.004 0.000 0.260 91 E C 0.147 176.807 176.600 0.101 0.000 0.985 91 E CA -0.179 56.254 56.400 0.055 0.000 0.858 91 E CB 1.796 31.526 29.700 0.049 0.000 1.210 91 E HN 0.583 nan 8.360 nan 0.000 0.411 92 S N 0.210 115.962 115.700 0.088 0.000 2.607 92 S HA 0.670 5.138 4.470 -0.004 0.000 0.273 92 S C -1.392 173.263 174.600 0.092 0.000 1.148 92 S CA -0.906 57.353 58.200 0.099 0.000 0.833 92 S CB 2.328 65.573 63.200 0.076 0.000 1.130 92 S HN 0.501 nan 8.310 nan 0.000 0.470 93 D N -0.804 119.656 120.400 0.099 0.000 2.622 93 D HA 0.734 5.372 4.640 -0.004 0.000 0.255 93 D C -1.488 174.853 176.300 0.068 0.000 1.246 93 D CA -0.070 53.976 54.000 0.077 0.000 0.795 93 D CB 2.342 43.185 40.800 0.072 0.000 1.369 93 D HN 0.669 nan 8.370 nan 0.000 0.425 94 S N -0.227 115.485 115.700 0.021 0.000 2.588 94 S HA 0.770 5.237 4.470 -0.004 0.000 0.275 94 S C -1.549 172.994 174.600 -0.095 0.000 1.130 94 S CA -0.763 57.394 58.200 -0.071 0.000 0.855 94 S CB 1.943 65.068 63.200 -0.125 0.000 1.116 94 S HN 0.455 nan 8.310 nan 0.000 0.472 95 V N 1.357 121.193 119.914 -0.130 0.000 2.888 95 V HA 0.756 4.874 4.120 -0.004 0.000 0.309 95 V C -1.217 174.838 176.094 -0.065 0.000 1.114 95 V CA -0.087 62.166 62.300 -0.078 0.000 0.940 95 V CB 2.359 34.152 31.823 -0.050 0.000 1.021 95 V HN 0.986 nan 8.190 nan 0.000 0.426 96 T N 6.857 121.386 114.554 -0.042 0.000 2.856 96 T HA 0.789 5.137 4.350 -0.004 0.000 0.283 96 T C -0.923 173.817 174.700 0.068 0.000 1.008 96 T CA -0.126 61.932 62.100 -0.071 0.000 0.997 96 T CB 1.171 69.965 68.868 -0.123 0.000 0.992 96 T HN 0.741 nan 8.240 nan 0.000 0.454 97 F N -0.690 119.249 119.950 -0.018 0.000 2.629 97 F HA 0.723 5.248 4.527 -0.004 0.000 0.316 97 F C -0.966 174.836 175.800 0.003 0.000 1.081 97 F CA -1.432 56.562 58.000 -0.011 0.000 0.954 97 F CB 0.882 39.873 39.000 -0.014 0.000 1.337 97 F HN 0.201 nan 8.300 nan 0.000 0.474 98 D N 1.728 122.238 120.400 0.184 0.000 2.343 98 D HA 0.211 4.849 4.640 -0.004 0.000 0.255 98 D C 1.145 177.542 176.300 0.161 0.000 1.187 98 D CA -0.073 53.978 54.000 0.086 0.000 0.875 98 D CB 2.041 42.890 40.800 0.082 0.000 1.136 98 D HN 0.490 nan 8.370 nan 0.000 0.469 99 V N 2.386 122.314 119.914 0.024 0.000 2.913 99 V HA -0.206 3.912 4.120 -0.004 0.000 0.260 99 V C 2.269 178.396 176.094 0.056 0.000 1.098 99 V CA 1.754 64.084 62.300 0.050 0.000 1.121 99 V CB -0.605 31.198 31.823 -0.033 0.000 0.714 99 V HN 0.610 nan 8.190 nan 0.000 0.487 100 S N 0.116 115.845 115.700 0.049 0.000 2.469 100 S HA -0.188 4.280 4.470 -0.004 0.000 0.238 100 S C 1.713 176.341 174.600 0.046 0.000 0.998 100 S CA 1.038 59.262 58.200 0.041 0.000 0.957 100 S CB -0.432 62.789 63.200 0.034 0.000 0.764 100 S HN 0.665 nan 8.310 nan 0.000 0.514 101 K N 0.202 120.638 120.400 0.060 0.000 2.486 101 K HA 0.196 4.513 4.320 -0.004 0.000 0.194 101 K C -0.296 176.272 176.600 -0.052 0.000 1.033 101 K CA 0.244 56.545 56.287 0.024 0.000 1.004 101 K CB 0.035 32.552 32.500 0.027 0.000 0.798 101 K HN 0.379 nan 8.250 nan 0.000 0.495 102 I N 1.340 121.861 120.570 -0.082 0.000 2.339 102 I HA 0.246 4.413 4.170 -0.004 0.000 0.290 102 I C -0.104 176.029 176.117 0.027 0.000 0.994 102 I CA -1.146 60.014 61.300 -0.232 0.000 1.191 102 I CB 0.921 38.778 38.000 -0.238 0.000 1.343 102 I HN -0.124 nan 8.210 nan 0.000 0.458 103 A N 5.263 128.205 122.820 0.204 0.000 2.305 103 A HA 0.811 5.129 4.320 -0.004 0.000 0.322 103 A C 0.362 178.053 177.584 0.178 0.000 1.187 103 A CA -0.614 51.525 52.037 0.170 0.000 0.825 103 A CB 0.905 20.003 19.000 0.164 0.000 1.164 103 A HN 0.844 nan 8.150 nan 0.000 0.498 104 A N 1.128 124.009 122.820 0.102 0.000 2.565 104 A HA 0.453 4.771 4.320 -0.004 0.000 0.237 104 A C 1.619 179.247 177.584 0.072 0.000 1.053 104 A CA 1.010 53.095 52.037 0.080 0.000 0.755 104 A CB -0.678 18.351 19.000 0.049 0.000 0.980 104 A HN 2.758 nan 8.150 nan 0.000 0.506 105 G N 1.200 110.038 108.800 0.063 0.000 2.225 105 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.254 105 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.254 105 G C 0.099 175.003 174.900 0.006 0.000 0.988 105 G CA 0.435 45.554 45.100 0.032 0.000 0.625 105 G HN 0.837 nan 8.290 nan 0.000 0.527 106 E N 0.549 120.757 120.200 0.013 0.000 2.319 106 E HA 0.301 4.649 4.350 -0.004 0.000 0.268 106 E C -0.132 176.322 176.600 -0.242 0.000 1.050 106 E CA -0.667 55.645 56.400 -0.146 0.000 0.878 106 E CB 0.861 30.424 29.700 -0.229 0.000 1.066 106 E HN 0.434 nan 8.360 nan 0.000 0.406 107 N N 1.733 120.207 118.700 -0.376 0.000 2.426 107 N HA 0.186 4.923 4.740 -0.004 0.000 0.257 107 N C -1.313 173.893 175.510 -0.507 0.000 1.002 107 N CA -0.204 52.676 53.050 -0.283 0.000 0.942 107 N CB 0.472 38.863 38.487 -0.160 0.000 1.112 107 N HN 0.241 nan 8.380 nan 0.000 0.499 108 Y N 1.198 121.516 120.300 0.030 0.000 2.446 108 Y HA 0.591 5.141 4.550 0.000 0.000 0.338 108 Y C 0.207 176.154 175.900 0.080 0.000 1.055 108 Y CA -0.956 57.172 58.100 0.047 0.000 1.101 108 Y CB 1.850 40.329 38.460 0.033 0.000 1.221 108 Y HN 0.422 nan 8.280 nan 0.000 0.460 109 A N 2.335 125.311 122.820 0.259 0.000 2.330 109 A HA 0.712 5.030 4.320 -0.004 0.000 0.327 109 A C -1.697 176.114 177.584 0.379 0.000 1.155 109 A CA -0.682 51.500 52.037 0.242 0.000 0.803 109 A CB 0.183 19.311 19.000 0.214 0.000 1.208 109 A HN 0.712 nan 8.150 nan 0.000 0.477 110 Y N 0.369 120.842 120.300 0.288 0.000 2.377 110 Y HA 0.832 5.382 4.550 0.000 0.000 0.339 110 Y C -0.764 175.385 175.900 0.415 0.000 1.011 110 Y CA -1.940 56.282 58.100 0.204 0.000 1.093 110 Y CB 0.894 39.389 38.460 0.059 0.000 1.201 110 Y HN 0.773 nan 8.280 nan 0.000 0.455 111 F N 0.529 120.708 119.950 0.381 0.000 2.741 111 F HA 0.613 5.139 4.527 -0.002 0.000 0.313 111 F C -1.589 174.462 175.800 0.418 0.000 1.153 111 F CA -2.075 56.152 58.000 0.378 0.000 0.931 111 F CB 0.555 39.696 39.000 0.234 0.000 1.335 111 F HN 0.809 nan 8.300 nan 0.000 0.460 112 C N 2.064 121.647 119.300 0.473 0.000 2.307 112 C HA 0.610 5.068 4.460 -0.004 0.000 0.340 112 C C 1.351 176.639 174.990 0.497 0.000 1.275 112 C CA 0.422 59.670 59.018 0.384 0.000 1.811 112 C CB -0.005 27.918 27.740 0.306 0.000 2.372 112 C HN 0.966 nan 8.230 nan 0.000 0.531 113 S N 4.547 120.464 115.700 0.361 0.000 2.577 113 S HA 0.137 4.605 4.470 -0.004 0.000 0.219 113 S C 0.190 174.883 174.600 0.154 0.000 0.962 113 S CA -0.331 58.076 58.200 0.346 0.000 0.921 113 S CB -0.359 63.002 63.200 0.268 0.000 0.789 113 S HN 0.779 nan 8.310 nan 0.000 0.497 114 F N 3.992 123.908 119.950 -0.056 0.000 2.607 114 F HA 0.302 4.826 4.527 -0.005 0.000 0.374 114 F C -2.452 173.010 175.800 -0.564 0.000 1.104 114 F CA -1.925 55.790 58.000 -0.474 0.000 1.296 114 F CB 0.113 38.790 39.000 -0.539 0.000 1.085 114 F HN 0.027 nan 8.300 nan 0.000 0.584 115 P HA 0.093 nan 4.420 nan 0.000 0.260 115 P C 0.436 177.686 177.300 -0.084 0.000 1.172 115 P CA 1.820 64.633 63.100 -0.479 0.000 0.760 115 P CB 0.306 31.627 31.700 -0.631 0.000 0.773 116 G N 2.404 111.242 108.800 0.064 0.000 2.234 116 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.260 116 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.260 116 G C 1.056 176.024 174.900 0.113 0.000 0.987 116 G CA 0.264 45.409 45.100 0.076 0.000 0.625 116 G HN 0.691 nan 8.290 nan 0.000 0.532 117 H N -0.671 118.437 119.070 0.063 0.000 2.512 117 H HA 0.019 4.572 4.556 -0.004 0.000 0.279 117 H C 2.447 177.771 175.328 -0.008 0.000 0.999 117 H CA 0.647 56.720 56.048 0.043 0.000 1.283 117 H CB -0.053 29.817 29.762 0.180 0.000 1.421 117 H HN 0.797 nan 8.280 nan 0.000 0.554 118 W N 1.195 122.601 121.300 0.176 0.000 2.392 118 W HA 0.024 4.678 4.660 -0.011 0.000 0.279 118 W C 1.724 178.244 176.519 0.002 0.000 1.225 118 W CA 0.772 58.181 57.345 0.106 0.000 1.233 118 W CB -0.661 28.813 29.460 0.024 0.000 1.122 118 W HN 0.035 nan 8.180 nan 0.000 0.561 119 A N 1.114 123.449 122.820 -0.808 0.000 2.015 119 A HA -0.072 4.246 4.320 -0.004 0.000 0.219 119 A C 2.152 179.548 177.584 -0.315 0.000 1.163 119 A CA 1.853 53.439 52.037 -0.751 0.000 0.646 119 A CB -0.527 17.917 19.000 -0.927 0.000 0.806 119 A HN 0.398 nan 8.150 nan 0.000 0.448 120 M N -2.085 117.374 119.600 -0.234 0.000 2.571 120 M HA 0.322 4.800 4.480 -0.004 0.000 0.259 120 M C -0.025 176.173 176.300 -0.171 0.000 1.205 120 M CA 0.454 55.644 55.300 -0.182 0.000 1.138 120 M CB 0.468 32.946 32.600 -0.204 0.000 1.329 120 M HN 0.207 nan 8.290 nan 0.000 0.503 121 M N 1.745 121.239 119.600 -0.176 0.000 2.065 121 M HA 0.355 4.833 4.480 -0.004 0.000 0.332 121 M C -0.710 175.548 176.300 -0.070 0.000 0.988 121 M CA -0.201 54.877 55.300 -0.370 0.000 0.944 121 M CB 0.899 33.086 32.600 -0.688 0.000 1.357 121 M HN -0.172 nan 8.290 nan 0.000 0.388 122 K N 1.716 122.161 120.400 0.074 0.000 2.557 122 K HA 0.767 5.085 4.320 -0.004 0.000 0.261 122 K C -1.654 174.900 176.600 -0.076 0.000 0.932 122 K CA -0.182 56.178 56.287 0.122 0.000 0.829 122 K CB 2.692 35.264 32.500 0.119 0.000 1.358 122 K HN 0.718 nan 8.250 nan 0.000 0.430 123 G N 0.740 109.205 108.800 -0.558 0.000 2.798 123 G HA2 0.551 4.508 3.960 -0.004 0.000 0.286 123 G HA3 0.551 4.508 3.960 -0.004 0.000 0.286 123 G C -1.318 173.246 174.900 -0.560 0.000 1.389 123 G CA -0.359 44.324 45.100 -0.695 0.000 0.894 123 G HN 0.369 nan 8.290 nan 0.000 0.488 124 T N 0.388 114.865 114.554 -0.128 0.000 2.824 124 T HA 0.566 4.913 4.350 -0.004 0.000 0.280 124 T C -0.608 174.273 174.700 0.302 0.000 0.995 124 T CA -0.185 61.967 62.100 0.087 0.000 1.009 124 T CB 1.416 70.329 68.868 0.074 0.000 0.955 124 T HN 0.469 nan 8.240 nan 0.000 0.452 125 L N 4.086 125.500 121.223 0.317 0.000 2.346 125 L HA 0.761 5.098 4.340 -0.004 0.000 0.276 125 L C -0.781 176.215 176.870 0.210 0.000 1.006 125 L CA -0.632 54.359 54.840 0.253 0.000 0.817 125 L CB 1.070 43.262 42.059 0.223 0.000 1.272 125 L HN 0.701 nan 8.230 nan 0.000 0.421 126 K N 3.650 124.118 120.400 0.113 0.000 2.512 126 K HA 0.510 4.828 4.320 -0.004 0.000 0.263 126 K C -1.669 174.945 176.600 0.024 0.000 0.966 126 K CA -1.060 55.300 56.287 0.122 0.000 0.851 126 K CB 2.021 34.584 32.500 0.105 0.000 1.395 126 K HN 0.412 nan 8.250 nan 0.000 0.440 127 L N 1.951 123.199 121.223 0.041 0.000 2.319 127 L HA 0.376 4.714 4.340 -0.004 0.000 0.280 127 L C 0.444 177.322 176.870 0.013 0.000 1.099 127 L CA 0.689 55.528 54.840 -0.001 0.000 0.828 127 L CB 0.968 43.041 42.059 0.022 0.000 1.150 127 L HN 0.871 nan 8.230 nan 0.000 0.442 128 G N 2.914 111.713 108.800 -0.001 0.000 2.699 128 G HA2 0.408 4.366 3.960 -0.004 0.000 0.246 128 G HA3 0.408 4.366 3.960 -0.004 0.000 0.246 128 G C -0.445 174.465 174.900 0.017 0.000 1.219 128 G CA 0.384 45.491 45.100 0.012 0.000 0.866 128 G HN 0.882 nan 8.290 nan 0.000 0.572 129 S N 0.000 115.711 115.700 0.018 0.000 2.498 129 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 129 S CA 0.000 58.211 58.200 0.018 0.000 1.107 129 S CB 0.000 63.212 63.200 0.020 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517