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 1q54_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVAGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.595 176.600 -0.008 0.000 1.382 4 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 4 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 5 H N 0.944 119.991 119.070 -0.039 0.000 2.931 5 H HA 0.793 5.334 4.556 -0.025 0.000 0.331 5 H C -0.738 174.534 175.328 -0.093 0.000 1.273 5 H CA -0.505 55.502 56.048 -0.069 0.000 1.171 5 H CB 1.343 31.076 29.762 -0.048 0.000 1.898 5 H HN 0.325 nan 8.280 nan 0.000 0.562 6 V N -0.983 118.945 119.914 0.023 0.000 3.019 6 V HA 0.611 4.685 4.120 -0.076 0.000 0.317 6 V C -0.300 175.892 176.094 0.163 0.000 1.094 6 V CA -1.131 61.159 62.300 -0.017 0.000 1.000 6 V CB 1.757 33.353 31.823 -0.378 0.000 1.060 6 V HN 0.672 nan 8.190 nan 0.000 0.443 7 I N 3.133 123.827 120.570 0.206 0.000 2.354 7 I HA 0.377 4.501 4.170 -0.076 0.000 0.286 7 I C -0.238 175.970 176.117 0.152 0.000 1.007 7 I CA -0.439 60.966 61.300 0.175 0.000 1.167 7 I CB 1.448 39.559 38.000 0.185 0.000 1.320 7 I HN 0.502 nan 8.210 nan 0.000 0.458 8 L N 7.063 128.339 121.223 0.089 0.000 2.455 8 L HA 0.289 4.583 4.340 -0.076 0.000 0.272 8 L C -0.306 176.606 176.870 0.069 0.000 1.174 8 L CA 0.001 54.889 54.840 0.080 0.000 0.869 8 L CB 0.340 42.418 42.059 0.031 0.000 1.130 8 L HN 0.430 nan 8.230 nan 0.000 0.474 9 L N 3.792 125.057 121.223 0.070 0.000 2.346 9 L HA 0.414 4.708 4.340 -0.076 0.000 0.276 9 L C 0.268 177.158 176.870 0.034 0.000 1.006 9 L CA -0.628 54.242 54.840 0.050 0.000 0.817 9 L CB 1.715 43.805 42.059 0.051 0.000 1.272 9 L HN 0.725 nan 8.230 nan 0.000 0.421 10 N N 1.542 120.258 118.700 0.026 0.000 2.366 10 N HA 0.264 4.958 4.740 -0.076 0.000 0.277 10 N C 1.103 176.623 175.510 0.016 0.000 1.275 10 N CA -0.156 52.905 53.050 0.018 0.000 0.964 10 N CB 0.944 39.440 38.487 0.015 0.000 1.167 10 N HN 0.639 nan 8.380 nan 0.000 0.568 11 A N -0.545 122.283 122.820 0.012 0.000 1.940 11 A HA -0.270 4.004 4.320 -0.076 0.000 0.221 11 A C 1.358 178.949 177.584 0.012 0.000 1.190 11 A CA 1.762 53.805 52.037 0.010 0.000 0.647 11 A CB -0.777 18.228 19.000 0.008 0.000 0.821 11 A HN 0.833 nan 8.150 nan 0.000 0.457 12 Q N -1.645 118.163 119.800 0.014 0.000 2.199 12 Q HA 0.530 4.824 4.340 -0.076 0.000 0.232 12 Q C 0.648 176.661 176.000 0.022 0.000 0.969 12 Q CA 0.265 56.079 55.803 0.017 0.000 0.925 12 Q CB 1.092 29.841 28.738 0.018 0.000 1.198 12 Q HN 0.220 nan 8.270 nan 0.000 0.494 13 G N 1.026 109.842 108.800 0.026 0.000 3.325 13 G HA2 0.249 4.163 3.960 -0.076 0.000 0.242 13 G HA3 0.249 4.163 3.960 -0.076 0.000 0.242 13 G C -0.746 174.176 174.900 0.037 0.000 1.120 13 G CA -0.186 44.934 45.100 0.032 0.000 1.778 13 G HN 0.306 nan 8.290 nan 0.000 0.610 14 V N 1.317 121.250 119.914 0.032 0.000 2.407 14 V HA 0.238 4.312 4.120 -0.076 0.000 0.278 14 V C -1.927 174.188 176.094 0.035 0.000 1.037 14 V CA -1.981 60.338 62.300 0.032 0.000 0.900 14 V CB 1.966 33.804 31.823 0.024 0.000 0.983 14 V HN 0.130 nan 8.190 nan 0.000 0.459 15 P HA 0.103 nan 4.420 nan 0.000 0.265 15 P C 0.627 177.942 177.300 0.025 0.000 1.193 15 P CA 0.329 63.453 63.100 0.041 0.000 0.765 15 P CB 0.474 32.201 31.700 0.045 0.000 0.823 16 T N -0.524 114.042 114.554 0.020 0.000 3.058 16 T HA 0.551 4.855 4.350 -0.076 0.000 0.278 16 T C 0.523 175.220 174.700 -0.005 0.000 0.974 16 T CA 0.138 62.242 62.100 0.007 0.000 0.893 16 T CB -0.010 68.862 68.868 0.007 0.000 1.138 16 T HN 0.597 nan 8.240 nan 0.000 0.529 17 G N 0.926 109.721 108.800 -0.009 0.000 2.327 17 G HA2 0.455 4.369 3.960 -0.076 0.000 0.291 17 G HA3 0.455 4.369 3.960 -0.076 0.000 0.291 17 G C -1.096 173.778 174.900 -0.042 0.000 1.290 17 G CA -0.127 44.953 45.100 -0.033 0.000 0.857 17 G HN 0.805 nan 8.290 nan 0.000 0.520 18 T N -2.141 112.366 114.554 -0.079 0.000 2.887 18 T HA 0.849 5.153 4.350 -0.076 0.000 0.292 18 T C -0.767 173.887 174.700 -0.076 0.000 1.087 18 T CA -0.844 61.203 62.100 -0.089 0.000 1.009 18 T CB 2.056 70.770 68.868 -0.256 0.000 1.203 18 T HN 0.876 nan 8.240 nan 0.000 0.518 19 L N 0.555 121.742 121.223 -0.059 0.000 2.434 19 L HA 0.521 4.815 4.340 -0.076 0.000 0.260 19 L C -0.093 176.748 176.870 -0.047 0.000 0.983 19 L CA -1.159 53.632 54.840 -0.081 0.000 0.820 19 L CB 2.284 44.256 42.059 -0.144 0.000 1.361 19 L HN 0.772 nan 8.230 nan 0.000 0.410 20 E N 2.293 122.473 120.200 -0.033 0.000 2.437 20 E HA -0.079 4.225 4.350 -0.076 0.000 0.263 20 E C 0.445 177.019 176.600 -0.043 0.000 1.030 20 E CA 0.321 56.727 56.400 0.009 0.000 0.934 20 E CB 1.208 30.940 29.700 0.053 0.000 0.943 20 E HN 0.572 nan 8.360 nan 0.000 0.444 21 K N 4.115 124.503 120.400 -0.020 0.000 2.026 21 K HA -0.246 4.028 4.320 -0.076 0.000 0.208 21 K C 2.081 178.699 176.600 0.031 0.000 1.048 21 K CA 1.670 57.913 56.287 -0.073 0.000 0.929 21 K CB -0.396 32.064 32.500 -0.067 0.000 0.713 21 K HN 0.609 nan 8.250 nan 0.000 0.439 22 Y N 0.543 120.829 120.300 -0.024 0.000 2.070 22 Y HA -0.187 4.309 4.550 -0.090 0.000 0.280 22 Y C 1.922 177.822 175.900 0.000 0.000 1.148 22 Y CA 1.682 59.787 58.100 0.009 0.000 1.125 22 Y CB -0.940 37.517 38.460 -0.005 0.000 0.975 22 Y HN 0.079 nan 8.280 nan 0.000 0.492 23 A N 0.862 123.333 122.820 -0.582 0.000 2.139 23 A HA -0.073 4.201 4.320 -0.076 0.000 0.221 23 A C 2.263 179.623 177.584 -0.374 0.000 1.159 23 A CA 1.735 53.396 52.037 -0.626 0.000 0.662 23 A CB -1.426 17.366 19.000 -0.346 0.000 0.796 23 A HN 0.787 nan 8.150 nan 0.000 0.463 24 A N -1.393 121.224 122.820 -0.339 0.000 2.132 24 A HA 0.173 4.447 4.320 -0.076 0.000 0.213 24 A C 0.566 177.825 177.584 -0.542 0.000 1.154 24 A CA 0.191 51.951 52.037 -0.462 0.000 0.753 24 A CB -0.280 18.326 19.000 -0.656 0.000 0.826 24 A HN 0.604 nan 8.150 nan 0.000 0.469 25 H N 0.357 119.320 119.070 -0.178 0.000 2.641 25 H HA 0.478 4.989 4.556 -0.075 0.000 0.295 25 H C 0.486 175.769 175.328 -0.075 0.000 1.070 25 H CA 0.523 56.529 56.048 -0.069 0.000 1.257 25 H CB 1.000 30.754 29.762 -0.015 0.000 1.393 25 H HN 0.366 nan 8.280 nan 0.000 0.464 26 T N -1.097 113.471 114.554 0.023 0.000 2.669 26 T HA 0.570 4.874 4.350 -0.076 0.000 0.283 26 T C 1.321 176.028 174.700 0.011 0.000 1.019 26 T CA -0.367 61.725 62.100 -0.014 0.000 1.039 26 T CB 0.919 69.752 68.868 -0.058 0.000 1.374 26 T HN 0.364 nan 8.240 nan 0.000 0.523 27 A N -0.260 122.554 122.820 -0.010 0.000 2.119 27 A HA 0.164 4.438 4.320 -0.076 0.000 0.217 27 A C 0.998 178.587 177.584 0.007 0.000 1.153 27 A CA 1.037 53.071 52.037 -0.005 0.000 0.692 27 A CB -0.604 18.387 19.000 -0.015 0.000 0.799 27 A HN 0.759 nan 8.150 nan 0.000 0.458 28 D N -0.019 120.382 120.400 0.002 0.000 2.788 28 D HA 0.134 4.728 4.640 -0.076 0.000 0.289 28 D C -0.466 175.841 176.300 0.011 0.000 1.340 28 D CA 0.053 54.056 54.000 0.005 0.000 0.831 28 D CB 0.083 40.877 40.800 -0.010 0.000 1.103 28 D HN 0.075 nan 8.370 nan 0.000 0.476 29 T N 1.915 116.492 114.554 0.038 0.000 2.866 29 T HA -0.000 4.304 4.350 -0.076 0.000 0.293 29 T C 0.974 175.717 174.700 0.072 0.000 1.005 29 T CA 0.207 62.337 62.100 0.049 0.000 1.162 29 T CB 0.778 69.738 68.868 0.152 0.000 0.968 29 T HN 0.014 nan 8.240 nan 0.000 0.530 30 R N 1.914 122.447 120.500 0.055 0.000 2.500 30 R HA 0.369 4.663 4.340 -0.076 0.000 0.275 30 R C -0.049 176.345 176.300 0.157 0.000 1.051 30 R CA -1.139 55.004 56.100 0.071 0.000 1.088 30 R CB 0.493 30.810 30.300 0.027 0.000 1.063 30 R HN 0.393 nan 8.270 nan 0.000 0.511 31 L N 4.163 125.439 121.223 0.088 0.000 2.559 31 L HA -0.048 4.246 4.340 -0.076 0.000 0.274 31 L C 0.146 177.083 176.870 0.113 0.000 1.205 31 L CA 1.033 55.903 54.840 0.051 0.000 0.907 31 L CB -0.349 41.721 42.059 0.019 0.000 1.153 31 L HN 0.673 nan 8.230 nan 0.000 0.490 32 H N 3.288 122.386 119.070 0.047 0.000 2.959 32 H HA 0.476 4.993 4.556 -0.064 0.000 0.296 32 H C -1.389 173.999 175.328 0.100 0.000 1.421 32 H CA -1.352 54.733 56.048 0.061 0.000 1.206 32 H CB 1.013 30.799 29.762 0.039 0.000 1.891 32 H HN 0.513 nan 8.280 nan 0.000 0.573 33 L N 0.847 122.219 121.223 0.249 0.000 2.307 33 L HA 0.674 4.968 4.340 -0.076 0.000 0.282 33 L C -0.346 176.668 176.870 0.240 0.000 1.051 33 L CA 0.064 55.014 54.840 0.182 0.000 0.804 33 L CB 0.660 42.830 42.059 0.185 0.000 1.197 33 L HN 0.967 nan 8.230 nan 0.000 0.431 34 A N 3.638 126.526 122.820 0.114 0.000 2.568 34 A HA 0.844 5.118 4.320 -0.076 0.000 0.291 34 A C -1.491 176.168 177.584 0.125 0.000 1.159 34 A CA -0.435 51.598 52.037 -0.007 0.000 0.679 34 A CB 1.140 19.976 19.000 -0.273 0.000 1.285 34 A HN 0.727 nan 8.150 nan 0.000 0.428 35 F N -1.270 118.664 119.950 -0.026 0.000 2.629 35 F HA 0.897 5.375 4.527 -0.082 0.000 0.316 35 F C -0.371 175.469 175.800 0.067 0.000 1.081 35 F CA -0.766 57.309 58.000 0.125 0.000 0.954 35 F CB 1.623 40.737 39.000 0.190 0.000 1.337 35 F HN 0.658 nan 8.300 nan 0.000 0.474 36 S N 1.061 116.964 115.700 0.340 0.000 2.541 36 S HA 0.735 5.159 4.470 -0.076 0.000 0.280 36 S C -1.474 173.401 174.600 0.460 0.000 1.112 36 S CA -0.359 57.954 58.200 0.188 0.000 0.925 36 S CB 1.647 64.907 63.200 0.100 0.000 1.067 36 S HN 1.022 nan 8.310 nan 0.000 0.479 37 S N 2.476 118.377 115.700 0.335 0.000 2.569 37 S HA 0.788 5.212 4.470 -0.076 0.000 0.280 37 S C -2.191 172.509 174.600 0.167 0.000 1.111 37 S CA -0.552 57.878 58.200 0.383 0.000 0.887 37 S CB 0.642 64.062 63.200 0.365 0.000 1.095 37 S HN 0.659 nan 8.310 nan 0.000 0.476 38 W N 3.580 124.890 121.300 0.016 0.000 2.471 38 W HA 0.632 5.246 4.660 -0.077 0.000 0.318 38 W C -0.914 175.557 176.519 -0.080 0.000 1.034 38 W CA -0.572 56.720 57.345 -0.089 0.000 1.224 38 W CB 0.912 30.333 29.460 -0.065 0.000 1.335 38 W HN 0.392 nan 8.180 nan 0.000 0.452 39 L N 3.939 125.140 121.223 -0.035 0.000 2.329 39 L HA 0.651 4.945 4.340 -0.076 0.000 0.279 39 L C -0.822 176.060 176.870 0.020 0.000 1.014 39 L CA -0.895 53.999 54.840 0.090 0.000 0.814 39 L CB 0.949 43.049 42.059 0.068 0.000 1.257 39 L HN 0.161 nan 8.230 nan 0.000 0.424 40 F N 0.957 121.122 119.950 0.359 0.000 2.551 40 F HA 0.420 4.901 4.527 -0.077 0.000 0.316 40 F C 0.357 176.400 175.800 0.405 0.000 1.089 40 F CA -1.008 57.258 58.000 0.444 0.000 0.915 40 F CB 1.518 40.758 39.000 0.399 0.000 1.186 40 F HN 0.514 nan 8.300 nan 0.000 0.456 41 N N 1.109 120.080 118.700 0.453 0.000 2.418 41 N HA 0.415 5.109 4.740 -0.076 0.000 0.283 41 N C 0.838 176.402 175.510 0.090 0.000 1.267 41 N CA -0.133 52.961 53.050 0.073 0.000 0.975 41 N CB -0.046 38.137 38.487 -0.507 0.000 1.167 41 N HN 0.605 nan 8.380 nan 0.000 0.581 42 A N -0.442 122.375 122.820 -0.004 0.000 2.024 42 A HA -0.166 4.108 4.320 -0.076 0.000 0.220 42 A C 1.770 179.357 177.584 0.006 0.000 1.164 42 A CA 1.320 53.360 52.037 0.005 0.000 0.643 42 A CB -0.673 18.311 19.000 -0.025 0.000 0.806 42 A HN 0.700 nan 8.150 nan 0.000 0.451 43 K N -1.935 118.459 120.400 -0.010 0.000 2.418 43 K HA 0.148 4.422 4.320 -0.076 0.000 0.195 43 K C 1.133 177.772 176.600 0.066 0.000 1.035 43 K CA 0.590 56.881 56.287 0.007 0.000 1.003 43 K CB -0.026 32.461 32.500 -0.022 0.000 0.793 43 K HN 0.705 nan 8.250 nan 0.000 0.494 44 G N 1.692 110.577 108.800 0.142 0.000 2.159 44 G HA2 -0.252 3.662 3.960 -0.076 0.000 0.227 44 G HA3 -0.252 3.662 3.960 -0.076 0.000 0.227 44 G C -0.259 174.877 174.900 0.395 0.000 0.986 44 G CA -0.296 44.947 45.100 0.239 0.000 0.651 44 G HN 0.315 nan 8.290 nan 0.000 0.523 45 Q N -0.296 119.704 119.800 0.334 0.000 2.327 45 Q HA 0.560 4.854 4.340 -0.076 0.000 0.254 45 Q C 0.241 176.553 176.000 0.520 0.000 0.952 45 Q CA -0.537 55.507 55.803 0.400 0.000 0.884 45 Q CB 1.675 30.628 28.738 0.359 0.000 1.224 45 Q HN 0.406 nan 8.270 nan 0.000 0.422 46 L N 3.297 124.679 121.223 0.264 0.000 2.349 46 L HA 0.282 4.576 4.340 -0.076 0.000 0.275 46 L C -1.173 175.624 176.870 -0.120 0.000 1.115 46 L CA -0.360 54.356 54.840 -0.207 0.000 0.820 46 L CB 0.708 42.577 42.059 -0.317 0.000 1.135 46 L HN 0.519 nan 8.230 nan 0.000 0.445 47 L N 6.480 127.445 121.223 -0.429 0.000 2.265 47 L HA 0.514 4.808 4.340 -0.076 0.000 0.288 47 L C -0.822 175.781 176.870 -0.444 0.000 1.058 47 L CA 0.089 54.460 54.840 -0.781 0.000 0.809 47 L CB 1.067 42.369 42.059 -1.261 0.000 1.179 47 L HN 0.448 nan 8.230 nan 0.000 0.429 48 V N 4.042 123.798 119.914 -0.263 0.000 2.483 48 V HA 0.701 4.776 4.120 -0.076 0.000 0.295 48 V C 0.349 176.498 176.094 0.092 0.000 1.035 48 V CA -0.257 61.994 62.300 -0.082 0.000 0.896 48 V CB 1.622 33.469 31.823 0.041 0.000 0.986 48 V HN 0.922 nan 8.190 nan 0.000 0.447 49 T N 1.840 116.428 114.554 0.056 0.000 2.924 49 T HA 0.696 5.000 4.350 -0.076 0.000 0.291 49 T C -0.604 173.998 174.700 -0.163 0.000 1.045 49 T CA -0.943 61.153 62.100 -0.007 0.000 1.015 49 T CB 2.131 70.916 68.868 -0.138 0.000 1.103 49 T HN 0.633 nan 8.240 nan 0.000 0.496 50 R N 0.857 121.039 120.500 -0.531 0.000 2.343 50 R HA 0.453 4.747 4.340 -0.076 0.000 0.320 50 R C -0.214 175.829 176.300 -0.428 0.000 0.956 50 R CA -0.756 54.825 56.100 -0.864 0.000 0.836 50 R CB 0.884 30.205 30.300 -1.631 0.000 1.151 50 R HN 0.665 nan 8.270 nan 0.000 0.450 51 R N 2.157 122.486 120.500 -0.285 0.000 2.590 51 R HA 0.165 4.459 4.340 -0.076 0.000 0.274 51 R C 0.164 176.376 176.300 -0.147 0.000 1.061 51 R CA 0.075 56.078 56.100 -0.161 0.000 1.081 51 R CB 0.692 30.948 30.300 -0.074 0.000 0.984 51 R HN 0.628 nan 8.270 nan 0.000 0.448 52 A N 2.755 125.512 122.820 -0.104 0.000 2.448 52 A HA 0.026 4.300 4.320 -0.076 0.000 0.239 52 A C 1.163 178.710 177.584 -0.062 0.000 1.080 52 A CA -0.221 51.766 52.037 -0.083 0.000 0.779 52 A CB 0.135 19.099 19.000 -0.059 0.000 1.026 52 A HN 0.842 nan 8.150 nan 0.000 0.499 53 L N 1.357 122.548 121.223 -0.054 0.000 2.551 53 L HA -0.089 4.205 4.340 -0.076 0.000 0.228 53 L C 2.172 179.027 176.870 -0.026 0.000 1.153 53 L CA 1.255 56.072 54.840 -0.039 0.000 0.851 53 L CB -0.228 41.810 42.059 -0.034 0.000 0.959 53 L HN 0.889 nan 8.230 nan 0.000 0.451 54 S N -2.427 113.260 115.700 -0.023 0.000 2.575 54 S HA 0.096 4.520 4.470 -0.076 0.000 0.215 54 S C 0.781 175.378 174.600 -0.004 0.000 0.966 54 S CA -0.393 57.799 58.200 -0.013 0.000 0.911 54 S CB -0.048 63.144 63.200 -0.013 0.000 0.780 54 S HN 0.051 nan 8.310 nan 0.000 0.514 55 K N 2.361 122.757 120.400 -0.007 0.000 2.401 55 K HA 0.188 4.462 4.320 -0.076 0.000 0.278 55 K C 0.911 177.516 176.600 0.007 0.000 1.018 55 K CA -0.056 56.231 56.287 0.002 0.000 0.981 55 K CB 0.919 33.419 32.500 0.000 0.000 0.933 55 K HN 0.256 nan 8.250 nan 0.000 0.477 56 K N 1.200 121.607 120.400 0.013 0.000 2.147 56 K HA -0.086 4.188 4.320 -0.076 0.000 0.205 56 K C 0.213 176.810 176.600 -0.006 0.000 1.049 56 K CA 1.165 57.463 56.287 0.020 0.000 0.936 56 K CB 0.240 32.773 32.500 0.056 0.000 0.722 56 K HN 0.635 nan 8.250 nan 0.000 0.446 57 A N -0.178 122.649 122.820 0.013 0.000 2.342 57 A HA 0.344 4.618 4.320 -0.076 0.000 0.323 57 A C -0.919 176.809 177.584 0.240 0.000 1.125 57 A CA -0.586 51.498 52.037 0.079 0.000 0.785 57 A CB 0.280 19.415 19.000 0.225 0.000 1.221 57 A HN 0.446 nan 8.150 nan 0.000 0.463 58 W N 0.874 122.190 121.300 0.026 0.000 6.840 58 W HA -0.124 4.487 4.660 -0.081 0.000 0.413 58 W C -2.189 174.323 176.519 -0.012 0.000 1.605 58 W CA 0.427 57.793 57.345 0.035 0.000 1.122 58 W CB -1.947 27.556 29.460 0.072 0.000 2.811 58 W HN 0.516 nan 8.180 nan 0.000 1.578 59 P HA 0.188 nan 4.420 nan 0.000 0.269 59 P C 1.000 178.308 177.300 0.013 0.000 1.209 59 P CA 1.713 64.827 63.100 0.024 0.000 0.776 59 P CB 0.734 32.427 31.700 -0.010 0.000 0.876 60 G N 0.832 109.605 108.800 -0.045 0.000 2.153 60 G HA2 -0.196 3.718 3.960 -0.076 0.000 0.252 60 G HA3 -0.196 3.718 3.960 -0.076 0.000 0.252 60 G C -0.054 174.785 174.900 -0.100 0.000 0.994 60 G CA -0.028 45.017 45.100 -0.092 0.000 0.698 60 G HN 0.540 nan 8.290 nan 0.000 0.521 61 V N -0.039 119.851 119.914 -0.040 0.000 2.472 61 V HA 0.604 4.679 4.120 -0.076 0.000 0.290 61 V C 0.439 176.496 176.094 -0.062 0.000 1.037 61 V CA -0.909 61.419 62.300 0.046 0.000 0.908 61 V CB 1.201 33.182 31.823 0.265 0.000 0.985 61 V HN 0.302 nan 8.190 nan 0.000 0.454 62 W N 3.318 124.648 121.300 0.050 0.000 2.266 62 W HA 0.520 5.135 4.660 -0.075 0.000 0.317 62 W C 0.738 177.325 176.519 0.114 0.000 1.310 62 W CA 0.607 57.989 57.345 0.063 0.000 1.207 62 W CB 1.042 30.523 29.460 0.036 0.000 1.199 62 W HN 0.660 nan 8.180 nan 0.000 0.544 63 T N 1.795 116.493 114.554 0.240 0.000 2.645 63 T HA 0.289 4.593 4.350 -0.076 0.000 0.300 63 T C -0.260 174.315 174.700 -0.208 0.000 1.210 63 T CA -0.887 61.224 62.100 0.019 0.000 1.034 63 T CB 0.267 69.093 68.868 -0.069 0.000 1.537 63 T HN 0.467 nan 8.240 nan 0.000 0.492 64 N N 0.434 118.828 118.700 -0.509 0.000 2.285 64 N HA 0.268 4.962 4.740 -0.076 0.000 0.262 64 N C 1.264 176.438 175.510 -0.561 0.000 1.299 64 N CA 0.113 52.629 53.050 -0.889 0.000 0.930 64 N CB 0.126 37.489 38.487 -1.874 0.000 1.157 64 N HN 0.381 nan 8.380 nan 0.000 0.532 65 S N -1.430 113.939 115.700 -0.551 0.000 2.359 65 S HA -0.060 4.364 4.470 -0.076 0.000 0.224 65 S C 0.652 175.109 174.600 -0.239 0.000 1.035 65 S CA 0.896 58.889 58.200 -0.344 0.000 1.018 65 S CB -0.256 62.777 63.200 -0.279 0.000 0.876 65 S HN 0.505 nan 8.310 nan 0.000 0.448 66 V N -0.518 119.277 119.914 -0.198 0.000 3.023 66 V HA 0.709 4.783 4.120 -0.076 0.000 0.294 66 V C -1.812 174.199 176.094 -0.138 0.000 1.324 66 V CA -0.207 62.031 62.300 -0.104 0.000 0.979 66 V CB 1.621 33.462 31.823 0.029 0.000 1.093 66 V HN 0.396 nan 8.190 nan 0.000 0.434 67 A N 3.625 126.258 122.820 -0.312 0.000 2.594 67 A HA 1.091 5.365 4.320 -0.076 0.000 0.291 67 A C -0.108 176.863 177.584 -1.021 0.000 1.105 67 A CA 0.015 51.612 52.037 -0.732 0.000 0.694 67 A CB 1.882 20.553 19.000 -0.549 0.000 1.291 67 A HN 2.348 nan 8.150 nan 0.000 0.410 68 G N -0.829 106.956 108.800 -1.692 0.000 2.428 68 G HA2 0.548 4.462 3.960 -0.076 0.000 0.305 68 G HA3 0.548 4.462 3.960 -0.076 0.000 0.305 68 G C -1.987 172.417 174.900 -0.826 0.000 1.260 68 G CA -0.644 43.837 45.100 -1.033 0.000 0.853 68 G HN 0.969 nan 8.290 nan 0.000 0.480 69 H N 0.833 119.898 119.070 -0.009 0.000 2.860 69 H HA 0.489 5.007 4.556 -0.063 0.000 0.312 69 H C -2.475 172.943 175.328 0.150 0.000 0.995 69 H CA -1.275 54.835 56.048 0.104 0.000 1.311 69 H CB 1.881 31.680 29.762 0.061 0.000 1.478 69 H HN 0.233 nan 8.280 nan 0.000 0.508 70 P HA -0.031 nan 4.420 nan 0.000 0.268 70 P C -0.188 177.164 177.300 0.087 0.000 1.205 70 P CA -0.189 63.012 63.100 0.168 0.000 0.771 70 P CB 0.871 32.666 31.700 0.158 0.000 0.858 71 Q N 1.324 121.124 119.800 0.000 0.000 2.237 71 Q HA 0.284 4.578 4.340 -0.076 0.000 0.219 71 Q C -0.083 176.029 176.000 0.187 0.000 0.999 71 Q CA -1.031 54.742 55.803 -0.049 0.000 0.959 71 Q CB 0.201 28.835 28.738 -0.173 0.000 1.173 71 Q HN 0.288 nan 8.270 nan 0.000 0.527 72 L N 1.232 122.712 121.223 0.428 0.000 2.628 72 L HA 0.040 4.334 4.340 -0.076 0.000 0.274 72 L C 1.381 178.322 176.870 0.119 0.000 1.209 72 L CA 2.141 57.111 54.840 0.216 0.000 0.930 72 L CB -0.920 41.215 42.059 0.126 0.000 1.183 72 L HN 0.973 nan 8.230 nan 0.000 0.492 73 G N 2.679 111.527 108.800 0.080 0.000 2.162 73 G HA2 -0.291 3.623 3.960 -0.076 0.000 0.260 73 G HA3 -0.291 3.623 3.960 -0.076 0.000 0.260 73 G C 0.383 175.304 174.900 0.036 0.000 0.976 73 G CA 0.385 45.515 45.100 0.050 0.000 0.655 73 G HN 0.635 nan 8.290 nan 0.000 0.533 74 E N 1.178 121.401 120.200 0.040 0.000 2.197 74 E HA 0.558 4.862 4.350 -0.076 0.000 0.281 74 E C 0.978 177.575 176.600 -0.006 0.000 0.995 74 E CA 0.020 56.424 56.400 0.007 0.000 0.808 74 E CB 0.678 30.377 29.700 -0.001 0.000 1.093 74 E HN 0.469 nan 8.360 nan 0.000 0.394 75 S N 3.059 118.738 115.700 -0.036 0.000 2.585 75 S HA 0.052 4.476 4.470 -0.076 0.000 0.273 75 S C 0.806 175.332 174.600 -0.124 0.000 1.339 75 S CA -0.061 58.108 58.200 -0.052 0.000 1.028 75 S CB 0.990 64.155 63.200 -0.059 0.000 0.906 75 S HN 0.738 nan 8.310 nan 0.000 0.528 76 N N 1.324 119.951 118.700 -0.120 0.000 2.061 76 N HA -0.179 4.515 4.740 -0.076 0.000 0.193 76 N C 1.474 176.618 175.510 -0.609 0.000 1.030 76 N CA 1.884 54.771 53.050 -0.271 0.000 0.856 76 N CB -0.233 38.208 38.487 -0.076 0.000 1.023 76 N HN 0.721 nan 8.380 nan 0.000 0.424 77 E N 0.589 120.492 120.200 -0.494 0.000 2.106 77 E HA -0.121 4.183 4.350 -0.076 0.000 0.192 77 E C 1.237 177.610 176.600 -0.379 0.000 0.984 77 E CA 0.842 56.943 56.400 -0.500 0.000 0.806 77 E CB -0.040 29.495 29.700 -0.275 0.000 0.750 77 E HN 0.295 nan 8.360 nan 0.000 0.458 78 D N -0.017 120.221 120.400 -0.270 0.000 2.144 78 D HA -0.064 4.530 4.640 -0.076 0.000 0.200 78 D C 1.825 177.967 176.300 -0.264 0.000 0.978 78 D CA 1.327 55.206 54.000 -0.202 0.000 0.833 78 D CB -0.263 40.464 40.800 -0.122 0.000 0.961 78 D HN 0.193 nan 8.370 nan 0.000 0.470 79 A N 0.489 123.091 122.820 -0.363 0.000 1.902 79 A HA -0.150 4.124 4.320 -0.076 0.000 0.217 79 A C 2.510 179.629 177.584 -0.774 0.000 1.181 79 A CA 1.341 53.116 52.037 -0.438 0.000 0.623 79 A CB -0.757 18.008 19.000 -0.390 0.000 0.818 79 A HN 0.145 nan 8.150 nan 0.000 0.443 80 V N 0.420 119.670 119.914 -1.107 0.000 2.255 80 V HA -0.303 3.771 4.120 -0.076 0.000 0.247 80 V C 2.434 178.345 176.094 -0.306 0.000 1.051 80 V CA 2.102 63.876 62.300 -0.876 0.000 1.018 80 V CB -0.771 30.662 31.823 -0.650 0.000 0.641 80 V HN 0.576 nan 8.190 nan 0.000 0.445 81 I N -0.204 120.216 120.570 -0.250 0.000 2.163 81 I HA -0.308 3.816 4.170 -0.076 0.000 0.243 81 I C 2.784 178.868 176.117 -0.054 0.000 1.085 81 I CA 2.144 63.377 61.300 -0.112 0.000 1.347 81 I CB -0.470 37.469 38.000 -0.102 0.000 1.044 81 I HN 0.295 nan 8.210 nan 0.000 0.408 82 R N 0.866 121.324 120.500 -0.070 0.000 2.070 82 R HA -0.170 4.124 4.340 -0.076 0.000 0.233 82 R C 2.476 178.819 176.300 0.072 0.000 1.137 82 R CA 1.437 57.534 56.100 -0.005 0.000 0.945 82 R CB -0.086 30.196 30.300 -0.030 0.000 0.845 82 R HN 0.126 nan 8.270 nan 0.000 0.430 83 R N 0.215 120.777 120.500 0.103 0.000 2.148 83 R HA -0.047 4.247 4.340 -0.076 0.000 0.223 83 R C 2.275 178.670 176.300 0.159 0.000 1.088 83 R CA 0.956 57.182 56.100 0.210 0.000 0.985 83 R CB -1.187 29.347 30.300 0.389 0.000 0.880 83 R HN 0.386 nan 8.270 nan 0.000 0.451 84 C N 0.014 119.372 119.300 0.096 0.000 2.429 84 C HA -0.047 4.367 4.460 -0.076 0.000 0.277 84 C C 2.713 177.730 174.990 0.046 0.000 1.262 84 C CA 0.583 59.635 59.018 0.056 0.000 1.733 84 C CB -0.670 27.092 27.740 0.037 0.000 2.010 84 C HN 0.460 nan 8.230 nan 0.000 0.483 85 R N -1.061 119.474 120.500 0.059 0.000 2.075 85 R HA -0.122 4.172 4.340 -0.076 0.000 0.232 85 R C 2.171 178.513 176.300 0.069 0.000 1.126 85 R CA 1.642 57.774 56.100 0.054 0.000 0.963 85 R CB -0.448 29.887 30.300 0.058 0.000 0.858 85 R HN 0.688 nan 8.270 nan 0.000 0.435 86 Y N 1.470 121.768 120.300 -0.003 0.000 2.243 86 Y HA -0.093 4.418 4.550 -0.065 0.000 0.293 86 Y C 1.674 177.565 175.900 -0.016 0.000 1.124 86 Y CA 1.478 59.574 58.100 -0.005 0.000 1.159 86 Y CB 0.280 38.742 38.460 0.004 0.000 1.008 86 Y HN 0.030 nan 8.280 nan 0.000 0.527 87 E N -0.520 119.690 120.200 0.016 0.000 2.140 87 E HA 0.018 4.323 4.350 -0.076 0.000 0.191 87 E C 1.391 177.911 176.600 -0.134 0.000 0.973 87 E CA 1.074 57.426 56.400 -0.080 0.000 0.829 87 E CB 0.163 29.869 29.700 0.010 0.000 0.781 87 E HN 0.438 nan 8.360 nan 0.000 0.466 88 L N -0.648 120.517 121.223 -0.097 0.000 2.966 88 L HA 0.319 4.613 4.340 -0.076 0.000 0.262 88 L C 1.001 177.821 176.870 -0.084 0.000 1.165 88 L CA -0.030 54.738 54.840 -0.120 0.000 0.978 88 L CB 0.891 42.878 42.059 -0.119 0.000 1.337 88 L HN 0.166 nan 8.230 nan 0.000 0.563 89 G N 1.654 110.416 108.800 -0.064 0.000 2.321 89 G HA2 -0.266 3.648 3.960 -0.076 0.000 0.287 89 G HA3 -0.266 3.648 3.960 -0.076 0.000 0.287 89 G C -0.122 174.773 174.900 -0.008 0.000 1.018 89 G CA 0.750 45.827 45.100 -0.038 0.000 0.855 89 G HN 0.202 nan 8.290 nan 0.000 0.507 90 V N -0.525 119.392 119.914 0.005 0.000 2.628 90 V HA 0.664 4.738 4.120 -0.076 0.000 0.306 90 V C -0.182 175.935 176.094 0.038 0.000 1.045 90 V CA -1.137 61.182 62.300 0.030 0.000 0.905 90 V CB 1.864 33.716 31.823 0.048 0.000 0.997 90 V HN 0.280 nan 8.190 nan 0.000 0.436 91 E N 5.328 125.555 120.200 0.044 0.000 2.313 91 E HA 0.518 4.822 4.350 -0.076 0.000 0.272 91 E C -0.366 176.271 176.600 0.061 0.000 1.038 91 E CA -0.030 56.395 56.400 0.042 0.000 0.863 91 E CB 1.841 31.562 29.700 0.035 0.000 1.060 91 E HN 0.741 nan 8.360 nan 0.000 0.402 92 I N -2.704 117.900 120.570 0.057 0.000 3.174 92 I HA 0.517 4.641 4.170 -0.076 0.000 0.313 92 I C 0.178 176.339 176.117 0.074 0.000 1.155 92 I CA -1.082 60.268 61.300 0.083 0.000 0.977 92 I CB 2.028 40.082 38.000 0.090 0.000 1.248 92 I HN 0.344 nan 8.210 nan 0.000 0.453 93 T N -0.587 114.029 114.554 0.104 0.000 2.816 93 T HA 0.477 4.782 4.350 -0.076 0.000 0.282 93 T C -2.591 172.162 174.700 0.090 0.000 0.993 93 T CA -1.537 60.619 62.100 0.093 0.000 0.994 93 T CB 0.305 69.242 68.868 0.115 0.000 1.025 93 T HN 0.490 nan 8.240 nan 0.000 0.529 94 P HA 0.227 nan 4.420 nan 0.000 0.262 94 P C -2.384 174.979 177.300 0.106 0.000 1.199 94 P CA -0.777 62.358 63.100 0.059 0.000 0.763 94 P CB -0.684 31.047 31.700 0.051 0.000 0.790 95 P HA 0.036 nan 4.420 nan 0.000 0.268 95 P C -0.281 177.160 177.300 0.234 0.000 1.204 95 P CA 0.236 63.415 63.100 0.131 0.000 0.768 95 P CB 0.526 32.192 31.700 -0.056 0.000 0.842 96 E N 2.283 122.671 120.200 0.314 0.000 2.191 96 E HA 0.248 4.552 4.350 -0.076 0.000 0.274 96 E C -0.700 176.068 176.600 0.280 0.000 0.948 96 E CA -0.673 55.907 56.400 0.300 0.000 0.802 96 E CB 1.194 31.108 29.700 0.356 0.000 1.137 96 E HN 0.261 nan 8.360 nan 0.000 0.397 97 S N 3.355 119.168 115.700 0.188 0.000 2.531 97 S HA 0.133 4.557 4.470 -0.076 0.000 0.279 97 S C 0.958 175.530 174.600 -0.046 0.000 1.305 97 S CA -0.134 58.058 58.200 -0.013 0.000 1.058 97 S CB 0.068 63.263 63.200 -0.008 0.000 0.899 97 S HN 0.561 nan 8.310 nan 0.000 0.493 98 I N 2.548 123.040 120.570 -0.131 0.000 4.433 98 I HA 0.517 4.641 4.170 -0.076 0.000 0.322 98 I C -0.497 175.597 176.117 -0.039 0.000 1.284 98 I CA -0.224 61.018 61.300 -0.097 0.000 1.269 98 I CB 0.627 38.534 38.000 -0.155 0.000 1.219 98 I HN 0.582 nan 8.210 nan 0.000 0.436 99 Y N 3.663 123.838 120.300 -0.208 0.000 2.532 99 Y HA 0.474 4.980 4.550 -0.074 0.000 0.318 99 Y C -2.649 173.193 175.900 -0.097 0.000 1.138 99 Y CA -3.118 54.902 58.100 -0.132 0.000 1.306 99 Y CB 0.598 38.972 38.460 -0.144 0.000 1.106 99 Y HN -0.026 nan 8.280 nan 0.000 0.588 100 P HA -0.037 nan 4.420 nan 0.000 0.225 100 P C 0.426 177.770 177.300 0.072 0.000 1.156 100 P CA 1.336 64.447 63.100 0.018 0.000 0.787 100 P CB 0.454 32.171 31.700 0.027 0.000 0.802 101 D N -1.807 118.698 120.400 0.174 0.000 2.424 101 D HA 0.008 4.602 4.640 -0.076 0.000 0.220 101 D C 0.128 176.464 176.300 0.060 0.000 1.150 101 D CA -0.915 53.165 54.000 0.133 0.000 0.831 101 D CB -0.953 39.952 40.800 0.175 0.000 0.981 101 D HN 0.006 nan 8.370 nan 0.000 0.500 102 F N 2.633 122.330 119.950 -0.422 0.000 2.578 102 F HA 0.275 4.756 4.527 -0.076 0.000 0.381 102 F C 0.415 176.093 175.800 -0.203 0.000 1.069 102 F CA -0.307 57.277 58.000 -0.694 0.000 1.231 102 F CB 0.469 38.796 39.000 -1.122 0.000 1.086 102 F HN -0.172 nan 8.300 nan 0.000 0.564 103 R N 5.850 125.940 120.500 -0.683 0.000 2.604 103 R HA 0.404 4.698 4.340 -0.076 0.000 0.281 103 R C -2.414 173.551 176.300 -0.557 0.000 1.020 103 R CA -0.669 55.125 56.100 -0.509 0.000 0.899 103 R CB 1.849 32.034 30.300 -0.190 0.000 1.205 103 R HN 0.749 nan 8.270 nan 0.000 0.450 104 Y N 1.744 121.717 120.300 -0.546 0.000 2.604 104 Y HA 0.398 4.901 4.550 -0.077 0.000 0.331 104 Y C -1.679 174.080 175.900 -0.234 0.000 1.158 104 Y CA -0.842 56.925 58.100 -0.555 0.000 1.056 104 Y CB 1.526 39.328 38.460 -1.097 0.000 1.330 104 Y HN 0.664 nan 8.280 nan 0.000 0.457 105 R N 3.365 123.347 120.500 -0.863 0.000 2.621 105 R HA 0.955 5.249 4.340 -0.076 0.000 0.292 105 R C -1.826 173.987 176.300 -0.812 0.000 0.969 105 R CA -0.481 55.322 56.100 -0.496 0.000 0.887 105 R CB 1.670 31.827 30.300 -0.238 0.000 1.180 105 R HN 0.898 nan 8.270 nan 0.000 0.450 106 A N 1.775 124.491 122.820 -0.175 0.000 2.602 106 A HA 0.616 4.890 4.320 -0.076 0.000 0.290 106 A C -1.398 176.446 177.584 0.433 0.000 1.114 106 A CA -0.687 51.362 52.037 0.021 0.000 0.683 106 A CB 2.159 21.156 19.000 -0.006 0.000 1.281 106 A HN 0.583 nan 8.150 nan 0.000 0.416 107 T N 1.895 116.663 114.554 0.356 0.000 2.807 107 T HA 0.534 4.838 4.350 -0.076 0.000 0.279 107 T C -0.595 174.106 174.700 0.001 0.000 0.993 107 T CA -0.406 61.791 62.100 0.162 0.000 0.970 107 T CB 1.219 70.124 68.868 0.062 0.000 0.950 107 T HN 0.831 nan 8.240 nan 0.000 0.441 108 D N 2.751 122.795 120.400 -0.593 0.000 2.411 108 D HA 0.228 4.823 4.640 -0.076 0.000 0.251 108 D C -1.788 174.268 176.300 -0.406 0.000 1.201 108 D CA -2.153 51.238 54.000 -1.014 0.000 0.996 108 D CB 0.411 40.034 40.800 -1.962 0.000 1.101 108 D HN 0.111 nan 8.370 nan 0.000 0.504 109 P HA -0.063 nan 4.420 nan 0.000 0.222 109 P C 0.983 178.208 177.300 -0.126 0.000 1.147 109 P CA 1.475 64.498 63.100 -0.130 0.000 0.790 109 P CB -0.000 31.654 31.700 -0.076 0.000 0.780 110 S N -2.267 113.332 115.700 -0.169 0.000 2.577 110 S HA 0.366 4.790 4.470 -0.076 0.000 0.219 110 S C 1.522 176.059 174.600 -0.106 0.000 0.962 110 S CA 0.371 58.502 58.200 -0.114 0.000 0.921 110 S CB -0.844 62.295 63.200 -0.102 0.000 0.789 110 S HN 0.262 nan 8.310 nan 0.000 0.497 111 G N 0.991 109.711 108.800 -0.132 0.000 2.176 111 G HA2 -0.179 3.736 3.960 -0.076 0.000 0.232 111 G HA3 -0.179 3.736 3.960 -0.076 0.000 0.232 111 G C -0.059 174.781 174.900 -0.100 0.000 0.986 111 G CA -0.064 44.979 45.100 -0.094 0.000 0.643 111 G HN 0.467 nan 8.290 nan 0.000 0.522 112 I N 1.547 122.021 120.570 -0.161 0.000 2.556 112 I HA 0.342 4.467 4.170 -0.076 0.000 0.284 112 I C 0.965 177.027 176.117 -0.092 0.000 1.114 112 I CA -0.499 60.733 61.300 -0.113 0.000 1.418 112 I CB 1.080 39.005 38.000 -0.127 0.000 1.394 112 I HN -0.079 nan 8.210 nan 0.000 0.552 113 V N 6.738 126.700 119.914 0.080 0.000 2.547 113 V HA 0.364 4.438 4.120 -0.076 0.000 0.299 113 V C 0.255 176.603 176.094 0.425 0.000 1.040 113 V CA -0.775 61.660 62.300 0.224 0.000 0.913 113 V CB 2.064 33.984 31.823 0.162 0.000 0.992 113 V HN 0.613 nan 8.190 nan 0.000 0.449 114 E N 3.160 123.748 120.200 0.647 0.000 2.183 114 E HA 0.447 4.751 4.350 -0.076 0.000 0.271 114 E C -1.099 175.803 176.600 0.505 0.000 0.919 114 E CA -0.532 56.238 56.400 0.617 0.000 0.781 114 E CB 2.118 32.124 29.700 0.509 0.000 1.140 114 E HN 0.590 nan 8.360 nan 0.000 0.402 115 N N 2.564 121.432 118.700 0.278 0.000 2.621 115 N HA 0.171 4.865 4.740 -0.076 0.000 0.271 115 N C -1.661 173.782 175.510 -0.111 0.000 1.181 115 N CA -0.052 53.075 53.050 0.128 0.000 0.805 115 N CB 0.802 39.352 38.487 0.105 0.000 1.351 115 N HN 0.379 nan 8.380 nan 0.000 0.539 116 E N 0.696 120.890 120.200 -0.011 0.000 2.366 116 E HA 0.359 4.663 4.350 -0.076 0.000 0.278 116 E C -0.961 175.595 176.600 -0.073 0.000 0.923 116 E CA -0.940 55.362 56.400 -0.164 0.000 0.761 116 E CB 2.557 32.106 29.700 -0.251 0.000 1.231 116 E HN 0.086 nan 8.360 nan 0.000 0.443 117 V N 1.872 121.737 119.914 -0.081 0.000 2.372 117 V HA 0.113 4.187 4.120 -0.076 0.000 0.261 117 V C -0.408 175.679 176.094 -0.012 0.000 1.055 117 V CA -0.274 61.997 62.300 -0.049 0.000 0.930 117 V CB 0.548 32.368 31.823 -0.005 0.000 1.031 117 V HN 0.761 nan 8.190 nan 0.000 0.479 118 C N 9.372 128.666 119.300 -0.010 0.000 3.002 118 C HA 0.491 4.906 4.460 -0.076 0.000 0.248 118 C C -2.376 172.725 174.990 0.185 0.000 1.153 118 C CA -2.124 56.957 59.018 0.104 0.000 1.502 118 C CB 0.519 28.346 27.740 0.145 0.000 1.805 118 C HN 0.702 nan 8.230 nan 0.000 0.450 119 P HA 0.164 nan 4.420 nan 0.000 0.268 119 P C -0.442 176.824 177.300 -0.056 0.000 1.205 119 P CA 0.547 63.659 63.100 0.021 0.000 0.771 119 P CB 0.947 32.684 31.700 0.061 0.000 0.858 120 V N 4.168 123.924 119.914 -0.264 0.000 2.547 120 V HA 0.462 4.537 4.120 -0.076 0.000 0.299 120 V C 0.167 175.955 176.094 -0.510 0.000 1.040 120 V CA -0.222 61.993 62.300 -0.143 0.000 0.913 120 V CB 0.687 32.520 31.823 0.017 0.000 0.992 120 V HN 0.384 nan 8.190 nan 0.000 0.449 121 F N 1.306 121.370 119.950 0.189 0.000 2.631 121 F HA 0.905 5.386 4.527 -0.077 0.000 0.328 121 F C 0.332 176.182 175.800 0.084 0.000 1.067 121 F CA -0.769 57.299 58.000 0.113 0.000 0.969 121 F CB 1.948 41.004 39.000 0.093 0.000 1.332 121 F HN 0.603 nan 8.300 nan 0.000 0.490 122 A N 0.497 123.397 122.820 0.133 0.000 2.498 122 A HA 0.996 5.270 4.320 -0.076 0.000 0.298 122 A C -1.511 176.033 177.584 -0.066 0.000 1.075 122 A CA -0.355 51.572 52.037 -0.183 0.000 0.714 122 A CB 1.585 19.986 19.000 -0.997 0.000 1.299 122 A HN 1.369 nan 8.150 nan 0.000 0.407 123 A N 1.085 123.946 122.820 0.068 0.000 2.610 123 A HA 0.802 5.076 4.320 -0.076 0.000 0.291 123 A C -1.151 176.738 177.584 0.508 0.000 1.086 123 A CA -0.785 51.461 52.037 0.349 0.000 0.677 123 A CB 1.126 20.262 19.000 0.227 0.000 1.278 123 A HN 0.703 nan 8.150 nan 0.000 0.414 124 R N 0.963 121.741 120.500 0.463 0.000 2.428 124 R HA 0.566 4.860 4.340 -0.076 0.000 0.294 124 R C -0.058 176.399 176.300 0.262 0.000 1.000 124 R CA -0.059 56.270 56.100 0.382 0.000 0.960 124 R CB 1.392 31.848 30.300 0.260 0.000 1.076 124 R HN 0.951 nan 8.270 nan 0.000 0.475 125 T N -1.841 112.869 114.554 0.259 0.000 2.910 125 T HA 0.166 4.470 4.350 -0.076 0.000 0.293 125 T C 1.121 175.893 174.700 0.120 0.000 1.015 125 T CA -0.471 61.745 62.100 0.193 0.000 1.094 125 T CB 1.091 70.109 68.868 0.250 0.000 0.968 125 T HN 0.677 nan 8.240 nan 0.000 0.521 126 T N -2.037 112.570 114.554 0.088 0.000 3.040 126 T HA 0.386 4.690 4.350 -0.076 0.000 0.266 126 T C 0.576 175.300 174.700 0.040 0.000 1.005 126 T CA 0.029 62.162 62.100 0.055 0.000 0.906 126 T CB -0.228 68.668 68.868 0.047 0.000 1.082 126 T HN 0.939 nan 8.240 nan 0.000 0.531 127 S N 0.297 116.027 115.700 0.050 0.000 2.685 127 S HA 0.854 5.278 4.470 -0.076 0.000 0.282 127 S C -0.238 174.393 174.600 0.050 0.000 1.159 127 S CA -0.738 57.486 58.200 0.039 0.000 0.833 127 S CB 1.198 64.419 63.200 0.035 0.000 1.151 127 S HN 0.597 nan 8.310 nan 0.000 0.485 128 A N 0.713 123.557 122.820 0.041 0.000 2.406 128 A HA 0.582 4.857 4.320 -0.076 0.000 0.243 128 A C 0.210 177.838 177.584 0.074 0.000 1.082 128 A CA -0.597 51.475 52.037 0.059 0.000 0.786 128 A CB -0.436 18.591 19.000 0.045 0.000 1.029 128 A HN 0.801 nan 8.150 nan 0.000 0.495 129 L N 0.632 121.917 121.223 0.103 0.000 2.417 129 L HA 0.302 4.596 4.340 -0.076 0.000 0.268 129 L C 0.668 177.542 176.870 0.007 0.000 1.158 129 L CA 0.143 55.002 54.840 0.032 0.000 0.819 129 L CB 0.412 42.436 42.059 -0.057 0.000 1.112 129 L HN 0.754 nan 8.230 nan 0.000 0.458 130 Q N 3.077 122.858 119.800 -0.031 0.000 2.490 130 Q HA 0.341 4.635 4.340 -0.076 0.000 0.255 130 Q C -1.046 174.911 176.000 -0.072 0.000 0.997 130 Q CA -0.700 55.084 55.803 -0.031 0.000 0.709 130 Q CB 1.532 30.257 28.738 -0.022 0.000 1.255 130 Q HN 0.421 nan 8.270 nan 0.000 0.486 131 I N 2.755 123.285 120.570 -0.067 0.000 2.556 131 I HA 0.045 4.170 4.170 -0.076 0.000 0.284 131 I C 0.522 176.580 176.117 -0.099 0.000 1.114 131 I CA 0.008 61.250 61.300 -0.096 0.000 1.418 131 I CB 0.380 38.355 38.000 -0.042 0.000 1.394 131 I HN 0.514 nan 8.210 nan 0.000 0.552 132 N N 5.734 124.348 118.700 -0.144 0.000 2.462 132 N HA 0.039 4.733 4.740 -0.076 0.000 0.242 132 N C 0.539 175.974 175.510 -0.125 0.000 1.010 132 N CA -0.424 52.521 53.050 -0.175 0.000 0.939 132 N CB 0.650 38.946 38.487 -0.319 0.000 1.127 132 N HN 0.442 nan 8.380 nan 0.000 0.509 133 D N 1.790 122.138 120.400 -0.086 0.000 2.378 133 D HA -0.087 4.507 4.640 -0.076 0.000 0.227 133 D C 0.198 176.463 176.300 -0.059 0.000 1.012 133 D CA 0.461 54.425 54.000 -0.059 0.000 0.905 133 D CB 0.150 40.928 40.800 -0.037 0.000 0.895 133 D HN 0.371 nan 8.370 nan 0.000 0.532 134 D N 0.263 120.622 120.400 -0.069 0.000 2.348 134 D HA -0.059 4.535 4.640 -0.076 0.000 0.216 134 D C 1.384 177.666 176.300 -0.030 0.000 0.970 134 D CA 0.633 54.608 54.000 -0.040 0.000 0.889 134 D CB 0.389 41.175 40.800 -0.024 0.000 0.912 134 D HN 0.370 nan 8.370 nan 0.000 0.524 135 E N -0.520 119.647 120.200 -0.054 0.000 2.367 135 E HA 0.121 4.425 4.350 -0.076 0.000 0.204 135 E C 0.179 176.736 176.600 -0.073 0.000 0.840 135 E CA 0.236 56.612 56.400 -0.041 0.000 1.051 135 E CB 1.682 31.367 29.700 -0.024 0.000 1.051 135 E HN -0.034 nan 8.360 nan 0.000 0.509 136 V N 3.375 123.236 119.914 -0.088 0.000 2.487 136 V HA 0.211 4.285 4.120 -0.076 0.000 0.298 136 V C 0.821 176.867 176.094 -0.080 0.000 1.028 136 V CA -0.241 61.998 62.300 -0.101 0.000 0.860 136 V CB 1.612 33.371 31.823 -0.107 0.000 0.991 136 V HN 0.199 nan 8.190 nan 0.000 0.427 137 M N 0.734 120.265 119.600 -0.115 0.000 2.461 137 M HA 0.532 4.966 4.480 -0.076 0.000 0.255 137 M C -0.026 176.222 176.300 -0.087 0.000 1.137 137 M CA 0.757 55.999 55.300 -0.096 0.000 1.086 137 M CB 0.691 33.219 32.600 -0.120 0.000 1.356 137 M HN 0.562 nan 8.290 nan 0.000 0.487 138 D N -0.020 120.303 120.400 -0.127 0.000 2.671 138 D HA 0.446 5.040 4.640 -0.076 0.000 0.273 138 D C -1.916 174.393 176.300 0.015 0.000 1.264 138 D CA -0.270 53.682 54.000 -0.080 0.000 0.788 138 D CB 1.655 42.361 40.800 -0.157 0.000 1.324 138 D HN 0.298 nan 8.370 nan 0.000 0.424 139 Y N -0.713 119.618 120.300 0.052 0.000 2.702 139 Y HA 0.676 5.180 4.550 -0.076 0.000 0.336 139 Y C -1.942 174.073 175.900 0.191 0.000 1.203 139 Y CA -0.913 57.256 58.100 0.115 0.000 1.072 139 Y CB 1.069 39.469 38.460 -0.101 0.000 1.327 139 Y HN 0.260 nan 8.280 nan 0.000 0.456 140 Q N 1.122 121.034 119.800 0.187 0.000 2.289 140 Q HA 0.434 4.728 4.340 -0.076 0.000 0.270 140 Q C -2.442 173.561 176.000 0.004 0.000 1.038 140 Q CA -0.647 55.170 55.803 0.022 0.000 0.812 140 Q CB 1.645 30.370 28.738 -0.022 0.000 1.300 140 Q HN 0.742 nan 8.270 nan 0.000 0.427 141 W N 4.135 125.515 121.300 0.133 0.000 2.322 141 W HA 0.582 5.197 4.660 -0.076 0.000 0.307 141 W C -0.233 176.316 176.519 0.050 0.000 1.220 141 W CA -0.118 57.290 57.345 0.105 0.000 1.210 141 W CB 0.826 30.358 29.460 0.121 0.000 1.223 141 W HN 0.733 nan 8.180 nan 0.000 0.511 142 C N 0.282 119.738 119.300 0.259 0.000 3.323 142 C HA 0.461 4.875 4.460 -0.076 0.000 0.324 142 C C -0.678 174.400 174.990 0.147 0.000 1.428 142 C CA -1.241 57.866 59.018 0.148 0.000 1.368 142 C CB 1.146 28.919 27.740 0.056 0.000 1.731 142 C HN 0.437 nan 8.230 nan 0.000 0.455 143 D N 0.951 121.412 120.400 0.103 0.000 2.390 143 D HA 0.287 4.881 4.640 -0.076 0.000 0.249 143 D C 0.903 177.248 176.300 0.074 0.000 1.144 143 D CA -0.272 53.788 54.000 0.100 0.000 0.880 143 D CB 1.058 41.897 40.800 0.065 0.000 1.182 143 D HN 0.600 nan 8.370 nan 0.000 0.451 144 L N 3.945 125.245 121.223 0.128 0.000 2.043 144 L HA -0.215 4.079 4.340 -0.076 0.000 0.212 144 L C 1.964 178.812 176.870 -0.036 0.000 1.075 144 L CA 2.188 57.092 54.840 0.106 0.000 0.752 144 L CB -0.662 41.544 42.059 0.246 0.000 0.891 144 L HN 0.484 nan 8.230 nan 0.000 0.432 145 A N -0.594 122.180 122.820 -0.075 0.000 1.892 145 A HA -0.283 3.992 4.320 -0.076 0.000 0.218 145 A C 2.022 179.341 177.584 -0.442 0.000 1.188 145 A CA 2.185 54.069 52.037 -0.256 0.000 0.631 145 A CB -0.986 17.917 19.000 -0.162 0.000 0.822 145 A HN 0.601 nan 8.150 nan 0.000 0.447 146 D N -0.410 119.888 120.400 -0.171 0.000 2.117 146 D HA -0.087 4.507 4.640 -0.076 0.000 0.198 146 D C 2.085 178.336 176.300 -0.083 0.000 0.982 146 D CA 1.448 55.413 54.000 -0.059 0.000 0.828 146 D CB -0.497 40.315 40.800 0.021 0.000 0.967 146 D HN 0.247 nan 8.370 nan 0.000 0.464 147 V N 1.279 121.128 119.914 -0.109 0.000 2.407 147 V HA -0.203 3.871 4.120 -0.076 0.000 0.248 147 V C 2.625 178.589 176.094 -0.217 0.000 1.055 147 V CA 1.087 63.287 62.300 -0.167 0.000 1.049 147 V CB -0.452 31.296 31.823 -0.125 0.000 0.662 147 V HN 0.191 nan 8.190 nan 0.000 0.455 148 L N -0.898 120.209 121.223 -0.192 0.000 2.093 148 L HA -0.165 4.129 4.340 -0.076 0.000 0.208 148 L C 2.475 179.289 176.870 -0.095 0.000 1.085 148 L CA 1.708 56.443 54.840 -0.174 0.000 0.755 148 L CB -0.830 41.115 42.059 -0.190 0.000 0.904 148 L HN 0.434 nan 8.230 nan 0.000 0.435 149 H N -0.614 118.420 119.070 -0.060 0.000 2.321 149 H HA -0.127 4.384 4.556 -0.076 0.000 0.300 149 H C 2.333 177.637 175.328 -0.040 0.000 1.087 149 H CA 0.822 56.846 56.048 -0.041 0.000 1.319 149 H CB -0.171 29.577 29.762 -0.024 0.000 1.379 149 H HN 0.378 nan 8.280 nan 0.000 0.501 150 G N 0.522 109.374 108.800 0.087 0.000 2.422 150 G HA2 -0.217 3.697 3.960 -0.076 0.000 0.218 150 G HA3 -0.217 3.697 3.960 -0.076 0.000 0.218 150 G C 1.636 176.593 174.900 0.096 0.000 1.146 150 G CA 0.885 46.047 45.100 0.103 0.000 0.769 150 G HN 0.278 nan 8.290 nan 0.000 0.547 151 I N 0.996 121.504 120.570 -0.103 0.000 2.315 151 I HA -0.097 4.027 4.170 -0.076 0.000 0.248 151 I C 2.050 178.154 176.117 -0.022 0.000 1.117 151 I CA 1.107 62.340 61.300 -0.111 0.000 1.404 151 I CB -0.032 37.825 38.000 -0.238 0.000 1.071 151 I HN 0.016 nan 8.210 nan 0.000 0.419 152 D N 0.615 121.010 120.400 -0.009 0.000 2.183 152 D HA -0.059 4.535 4.640 -0.076 0.000 0.203 152 D C 2.166 178.476 176.300 0.018 0.000 0.969 152 D CA 1.330 55.338 54.000 0.012 0.000 0.842 152 D CB -0.057 40.763 40.800 0.033 0.000 0.957 152 D HN 0.355 nan 8.370 nan 0.000 0.484 153 A N 0.133 122.961 122.820 0.013 0.000 1.887 153 A HA 0.039 4.313 4.320 -0.076 0.000 0.212 153 A C 1.412 178.975 177.584 -0.036 0.000 1.198 153 A CA 1.331 53.373 52.037 0.008 0.000 0.628 153 A CB -0.097 18.909 19.000 0.010 0.000 0.847 153 A HN 0.249 nan 8.150 nan 0.000 0.449 154 T N -3.179 111.263 114.554 -0.188 0.000 3.504 154 T HA 0.406 4.710 4.350 -0.076 0.000 0.286 154 T C -2.026 172.249 174.700 -0.710 0.000 1.530 154 T CA -1.199 60.492 62.100 -0.682 0.000 1.652 154 T CB 1.246 69.505 68.868 -1.014 0.000 0.895 154 T HN 0.151 nan 8.240 nan 0.000 0.674 155 P HA -0.108 nan 4.420 nan 0.000 0.218 155 P C 1.742 179.035 177.300 -0.012 0.000 1.148 155 P CA 1.007 64.090 63.100 -0.028 0.000 0.822 155 P CB -0.233 31.500 31.700 0.055 0.000 0.784 156 W N 0.036 121.414 121.300 0.131 0.000 2.468 156 W HA 0.180 4.794 4.660 -0.077 0.000 0.262 156 W C 1.390 177.939 176.519 0.050 0.000 1.241 156 W CA 0.512 57.918 57.345 0.101 0.000 1.232 156 W CB -1.664 27.840 29.460 0.074 0.000 1.124 156 W HN -0.066 nan 8.180 nan 0.000 0.597 157 A N -0.029 122.558 122.820 -0.389 0.000 2.208 157 A HA 0.238 4.512 4.320 -0.076 0.000 0.209 157 A C 0.062 177.298 177.584 -0.579 0.000 1.161 157 A CA 0.314 52.057 52.037 -0.489 0.000 0.782 157 A CB -0.595 17.770 19.000 -1.058 0.000 0.816 157 A HN 0.144 nan 8.150 nan 0.000 0.477 158 F N -1.453 118.517 119.950 0.035 0.000 2.598 158 F HA 0.502 4.982 4.527 -0.077 0.000 0.327 158 F C 0.929 176.794 175.800 0.108 0.000 1.057 158 F CA -0.960 57.088 58.000 0.080 0.000 0.957 158 F CB 1.243 40.244 39.000 0.001 0.000 1.278 158 F HN -0.098 nan 8.300 nan 0.000 0.484 159 S N 3.080 118.946 115.700 0.276 0.000 2.558 159 S HA 0.051 4.475 4.470 -0.076 0.000 0.293 159 S C -1.413 173.235 174.600 0.080 0.000 1.292 159 S CA -0.939 57.325 58.200 0.107 0.000 1.063 159 S CB 0.594 63.794 63.200 0.001 0.000 0.831 159 S HN 0.427 nan 8.310 nan 0.000 0.499 160 P HA -0.040 nan 4.420 nan 0.000 0.220 160 P C 0.764 177.924 177.300 -0.235 0.000 1.148 160 P CA 1.151 64.226 63.100 -0.042 0.000 0.803 160 P CB -0.118 31.608 31.700 0.043 0.000 0.782 161 W N -0.120 121.070 121.300 -0.184 0.000 2.381 161 W HA 0.035 4.653 4.660 -0.071 0.000 0.301 161 W C 2.866 179.282 176.519 -0.171 0.000 1.205 161 W CA 0.778 58.033 57.345 -0.149 0.000 1.285 161 W CB -1.057 28.300 29.460 -0.173 0.000 1.133 161 W HN -0.101 nan 8.180 nan 0.000 0.521 162 M N -0.029 119.611 119.600 0.067 0.000 2.099 162 M HA -0.192 4.242 4.480 -0.076 0.000 0.262 162 M C 1.748 178.079 176.300 0.052 0.000 1.067 162 M CA 1.813 57.129 55.300 0.025 0.000 1.124 162 M CB -0.599 31.955 32.600 -0.075 0.000 1.353 162 M HN -0.131 nan 8.290 nan 0.000 0.410 163 V N 1.267 121.180 119.914 -0.001 0.000 2.287 163 V HA -0.323 3.751 4.120 -0.076 0.000 0.248 163 V C 2.662 178.699 176.094 -0.094 0.000 1.053 163 V CA 1.750 64.033 62.300 -0.028 0.000 1.027 163 V CB -0.762 31.062 31.823 0.002 0.000 0.646 163 V HN 0.552 nan 8.190 nan 0.000 0.447 164 M N -0.629 118.846 119.600 -0.207 0.000 2.117 164 M HA -0.200 4.234 4.480 -0.076 0.000 0.262 164 M C 2.241 178.403 176.300 -0.231 0.000 1.065 164 M CA 1.742 56.886 55.300 -0.260 0.000 1.114 164 M CB -1.221 31.098 32.600 -0.468 0.000 1.361 164 M HN 0.442 nan 8.290 nan 0.000 0.408 165 Q N -0.394 119.209 119.800 -0.330 0.000 2.119 165 Q HA -0.018 4.276 4.340 -0.076 0.000 0.201 165 Q C 2.062 177.980 176.000 -0.137 0.000 0.972 165 Q CA 1.627 57.288 55.803 -0.237 0.000 0.847 165 Q CB -0.263 28.390 28.738 -0.142 0.000 0.903 165 Q HN 0.577 nan 8.270 nan 0.000 0.433 166 A N 0.588 123.359 122.820 -0.081 0.000 2.167 166 A HA -0.071 4.203 4.320 -0.076 0.000 0.214 166 A C 1.931 179.421 177.584 -0.156 0.000 1.151 166 A CA 1.351 53.287 52.037 -0.168 0.000 0.735 166 A CB -0.306 18.666 19.000 -0.047 0.000 0.802 166 A HN 0.443 nan 8.150 nan 0.000 0.467 167 T N -2.222 112.260 114.554 -0.120 0.000 3.040 167 T HA 0.084 4.388 4.350 -0.076 0.000 0.250 167 T C 0.649 175.275 174.700 -0.125 0.000 1.058 167 T CA -0.130 61.908 62.100 -0.103 0.000 0.988 167 T CB -0.469 68.361 68.868 -0.064 0.000 0.993 167 T HN 0.441 nan 8.240 nan 0.000 0.519 168 N N 1.972 120.571 118.700 -0.169 0.000 2.483 168 N HA 0.020 4.714 4.740 -0.076 0.000 0.264 168 N C 1.320 176.664 175.510 -0.277 0.000 1.197 168 N CA -0.235 52.656 53.050 -0.264 0.000 0.927 168 N CB 0.783 38.923 38.487 -0.579 0.000 1.065 168 N HN 0.179 nan 8.380 nan 0.000 0.461 169 R N 2.836 123.206 120.500 -0.217 0.000 2.083 169 R HA -0.220 4.074 4.340 -0.076 0.000 0.237 169 R C 1.302 177.477 176.300 -0.209 0.000 1.137 169 R CA 1.893 57.887 56.100 -0.177 0.000 0.951 169 R CB -0.190 30.033 30.300 -0.128 0.000 0.851 169 R HN 0.721 nan 8.270 nan 0.000 0.434 170 E N 0.166 120.213 120.200 -0.255 0.000 2.107 170 E HA -0.065 4.239 4.350 -0.076 0.000 0.191 170 E C 1.683 178.121 176.600 -0.271 0.000 0.982 170 E CA 1.510 57.770 56.400 -0.234 0.000 0.809 170 E CB -0.189 29.375 29.700 -0.226 0.000 0.756 170 E HN 0.413 nan 8.360 nan 0.000 0.459 171 A N 0.903 123.490 122.820 -0.389 0.000 1.933 171 A HA -0.188 4.086 4.320 -0.076 0.000 0.218 171 A C 2.290 179.671 177.584 -0.337 0.000 1.175 171 A CA 1.707 53.524 52.037 -0.367 0.000 0.628 171 A CB -0.596 18.153 19.000 -0.418 0.000 0.814 171 A HN 0.259 nan 8.150 nan 0.000 0.444 172 R N -0.493 119.823 120.500 -0.306 0.000 2.081 172 R HA -0.141 4.153 4.340 -0.076 0.000 0.235 172 R C 2.310 178.488 176.300 -0.203 0.000 1.131 172 R CA 1.587 57.526 56.100 -0.268 0.000 0.960 172 R CB -0.205 29.968 30.300 -0.212 0.000 0.856 172 R HN 0.338 nan 8.270 nan 0.000 0.436 173 K N 0.852 121.149 120.400 -0.171 0.000 2.020 173 K HA -0.200 4.074 4.320 -0.076 0.000 0.212 173 K C 2.101 178.631 176.600 -0.117 0.000 1.050 173 K CA 1.800 58.011 56.287 -0.127 0.000 0.929 173 K CB -0.111 32.321 32.500 -0.114 0.000 0.714 173 K HN 0.137 nan 8.250 nan 0.000 0.443 174 R N 0.255 120.676 120.500 -0.131 0.000 2.092 174 R HA 0.027 4.321 4.340 -0.076 0.000 0.231 174 R C 2.487 178.739 176.300 -0.081 0.000 1.119 174 R CA 0.937 56.985 56.100 -0.086 0.000 0.970 174 R CB -0.277 29.972 30.300 -0.086 0.000 0.864 174 R HN 0.158 nan 8.270 nan 0.000 0.440 175 L N -0.237 120.875 121.223 -0.186 0.000 2.012 175 L HA -0.231 4.063 4.340 -0.076 0.000 0.210 175 L C 2.257 179.060 176.870 -0.112 0.000 1.073 175 L CA 1.426 56.154 54.840 -0.187 0.000 0.748 175 L CB -0.457 41.401 42.059 -0.336 0.000 0.891 175 L HN 0.179 nan 8.230 nan 0.000 0.431 176 S N -0.152 115.484 115.700 -0.105 0.000 2.368 176 S HA -0.171 4.253 4.470 -0.076 0.000 0.225 176 S C 2.133 176.687 174.600 -0.077 0.000 1.030 176 S CA 1.243 59.396 58.200 -0.077 0.000 0.999 176 S CB -0.342 62.809 63.200 -0.081 0.000 0.844 176 S HN 0.504 nan 8.310 nan 0.000 0.459 177 A N 0.395 123.173 122.820 -0.070 0.000 2.067 177 A HA 0.029 4.303 4.320 -0.076 0.000 0.219 177 A C 1.782 179.312 177.584 -0.091 0.000 1.158 177 A CA 0.803 52.798 52.037 -0.071 0.000 0.661 177 A CB -0.760 18.205 19.000 -0.058 0.000 0.801 177 A HN 0.453 nan 8.150 nan 0.000 0.452 178 F N 1.400 121.194 119.950 -0.259 0.000 2.161 178 F HA -0.101 4.381 4.527 -0.075 0.000 0.300 178 F C 1.580 177.155 175.800 -0.374 0.000 1.089 178 F CA 1.530 59.323 58.000 -0.344 0.000 1.282 178 F CB -0.531 38.153 39.000 -0.526 0.000 1.010 178 F HN 0.094 nan 8.300 nan 0.000 0.485 179 T N 0.000 114.402 114.554 -0.254 0.000 3.816 179 T HA 0.000 4.304 4.350 -0.076 0.000 0.228 179 T CA 0.000 61.982 62.100 -0.196 0.000 1.349 179 T CB 0.000 68.819 68.868 -0.081 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658