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 2gui_1_A DATA FIRST_RESID 5 DATA SEQUENCE ITRQIVLDTE TTGMNQIGAH YEGHKIIEIG AVEVVNRRLT GNNFHVYLKP DATA SEQUENCE DRLVDPEAFG VHGIADEFLL DKPTFAEVAD EFMDYIRGAE LVIHNAAFDI DATA SEQUENCE GFMDYEFSLL KRDIPKTNTF CKVTDSLAVA RKMFPGKRNS LDALCARYEI DATA SEQUENCE DNSKRTLHGA LLDAQILAEV YLAMTG 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.112 176.117 -0.008 0.000 1.063 5 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 5 I CB 0.000 37.998 38.000 -0.002 0.000 1.214 6 T N 1.501 116.050 114.554 -0.007 0.000 2.829 6 T HA 0.748 5.094 4.350 -0.007 0.000 0.280 6 T C -0.319 174.372 174.700 -0.015 0.000 0.999 6 T CA -0.499 61.594 62.100 -0.012 0.000 0.983 6 T CB 2.735 71.600 68.868 -0.006 0.000 0.968 6 T HN 0.252 nan 8.240 nan 0.000 0.446 7 R N 1.783 122.264 120.500 -0.031 0.000 2.346 7 R HA 0.444 4.780 4.340 -0.007 0.000 0.311 7 R C -0.054 176.220 176.300 -0.043 0.000 0.983 7 R CA -0.678 55.395 56.100 -0.045 0.000 0.880 7 R CB 1.448 31.696 30.300 -0.087 0.000 1.100 7 R HN 0.630 nan 8.270 nan 0.000 0.453 8 Q N 2.296 122.081 119.800 -0.025 0.000 2.230 8 Q HA 0.393 4.728 4.340 -0.007 0.000 0.253 8 Q C -0.757 175.221 176.000 -0.037 0.000 0.919 8 Q CA -0.590 55.202 55.803 -0.018 0.000 0.908 8 Q CB 1.431 30.185 28.738 0.026 0.000 1.245 8 Q HN 0.339 nan 8.270 nan 0.000 0.437 9 I N 3.473 124.017 120.570 -0.044 0.000 2.439 9 I HA 0.250 4.415 4.170 -0.007 0.000 0.283 9 I C -0.545 175.589 176.117 0.029 0.000 1.023 9 I CA -0.614 60.679 61.300 -0.012 0.000 1.100 9 I CB 1.516 39.477 38.000 -0.066 0.000 1.238 9 I HN 0.330 nan 8.210 nan 0.000 0.445 10 V N 7.472 127.420 119.914 0.057 0.000 2.406 10 V HA 0.433 4.548 4.120 -0.007 0.000 0.272 10 V C 0.041 176.191 176.094 0.094 0.000 1.043 10 V CA -0.463 61.859 62.300 0.035 0.000 0.915 10 V CB 1.886 33.723 31.823 0.024 0.000 0.988 10 V HN 0.559 nan 8.190 nan 0.000 0.466 11 L N 4.320 125.601 121.223 0.097 0.000 2.401 11 L HA 0.845 5.181 4.340 -0.007 0.000 0.266 11 L C -1.268 175.684 176.870 0.137 0.000 0.991 11 L CA -0.200 54.735 54.840 0.159 0.000 0.818 11 L CB 2.495 44.685 42.059 0.218 0.000 1.321 11 L HN 0.721 nan 8.230 nan 0.000 0.413 12 D N 0.885 121.367 120.400 0.136 0.000 2.596 12 D HA 0.693 5.329 4.640 -0.007 0.000 0.234 12 D C -1.341 175.035 176.300 0.127 0.000 1.181 12 D CA 0.058 54.133 54.000 0.126 0.000 0.856 12 D CB 2.464 43.306 40.800 0.069 0.000 1.498 12 D HN 0.674 nan 8.370 nan 0.000 0.446 13 T N -0.717 113.926 114.554 0.148 0.000 2.906 13 T HA 0.738 5.084 4.350 -0.007 0.000 0.295 13 T C -0.743 174.017 174.700 0.099 0.000 1.075 13 T CA -0.947 61.210 62.100 0.096 0.000 1.005 13 T CB 1.891 70.802 68.868 0.072 0.000 1.136 13 T HN 0.181 nan 8.240 nan 0.000 0.498 14 E N 1.305 121.520 120.200 0.024 0.000 2.221 14 E HA 0.693 5.038 4.350 -0.007 0.000 0.268 14 E C -0.071 176.492 176.600 -0.062 0.000 0.933 14 E CA -0.631 55.783 56.400 0.024 0.000 0.809 14 E CB 2.087 31.741 29.700 -0.077 0.000 1.190 14 E HN 0.985 nan 8.360 nan 0.000 0.406 15 T N -3.439 111.108 114.554 -0.012 0.000 2.838 15 T HA 0.308 4.654 4.350 -0.007 0.000 0.292 15 T C 0.909 175.695 174.700 0.144 0.000 1.113 15 T CA -0.312 61.727 62.100 -0.103 0.000 1.008 15 T CB 0.980 69.535 68.868 -0.521 0.000 1.259 15 T HN 0.342 nan 8.240 nan 0.000 0.520 16 T N -2.114 112.558 114.554 0.198 0.000 3.113 16 T HA 0.495 4.840 4.350 -0.007 0.000 0.263 16 T C 1.274 176.166 174.700 0.319 0.000 1.143 16 T CA 0.602 62.910 62.100 0.346 0.000 1.090 16 T CB -0.811 68.318 68.868 0.434 0.000 0.922 16 T HN 1.692 nan 8.240 nan 0.000 0.521 17 G N 0.948 109.792 108.800 0.073 0.000 2.302 17 G HA2 0.410 4.365 3.960 -0.007 0.000 0.264 17 G HA3 0.410 4.365 3.960 -0.007 0.000 0.264 17 G C -1.592 173.043 174.900 -0.442 0.000 1.335 17 G CA -0.471 44.514 45.100 -0.192 0.000 0.982 17 G HN 0.918 nan 8.290 nan 0.000 0.473 18 M N -1.644 117.664 119.600 -0.487 0.000 2.790 18 M HA 0.673 5.148 4.480 -0.007 0.000 0.272 18 M C -1.746 174.591 176.300 0.061 0.000 1.168 18 M CA -1.067 54.202 55.300 -0.051 0.000 0.829 18 M CB 1.038 33.910 32.600 0.453 0.000 1.675 18 M HN 0.404 nan 8.290 nan 0.000 0.505 19 N N 1.451 120.238 118.700 0.144 0.000 2.456 19 N HA 0.341 5.077 4.740 -0.007 0.000 0.288 19 N C -0.224 175.336 175.510 0.083 0.000 1.059 19 N CA -0.500 52.616 53.050 0.109 0.000 0.946 19 N CB 1.587 40.095 38.487 0.035 0.000 1.150 19 N HN 0.690 nan 8.380 nan 0.000 0.479 20 Q N 0.819 120.656 119.800 0.061 0.000 2.432 20 Q HA 0.277 4.613 4.340 -0.007 0.000 0.205 20 Q C 0.198 176.212 176.000 0.022 0.000 0.945 20 Q CA 0.594 56.423 55.803 0.043 0.000 0.924 20 Q CB 0.744 29.503 28.738 0.034 0.000 1.016 20 Q HN 0.599 nan 8.270 nan 0.000 0.503 21 I N -0.543 120.032 120.570 0.008 0.000 2.647 21 I HA 0.464 4.630 4.170 -0.007 0.000 0.295 21 I C 0.525 176.615 176.117 -0.045 0.000 1.078 21 I CA -0.475 60.818 61.300 -0.012 0.000 1.048 21 I CB 2.063 40.057 38.000 -0.010 0.000 1.239 21 I HN 0.201 nan 8.210 nan 0.000 0.421 22 G N 3.826 112.591 108.800 -0.058 0.000 2.645 22 G HA2 -0.082 3.873 3.960 -0.007 0.000 0.239 22 G HA3 -0.082 3.873 3.960 -0.007 0.000 0.239 22 G C -0.042 174.747 174.900 -0.184 0.000 1.331 22 G CA -0.254 44.782 45.100 -0.106 0.000 0.890 22 G HN 1.132 nan 8.290 nan 0.000 0.572 23 A N 0.593 123.214 122.820 -0.333 0.000 2.545 23 A HA 0.455 4.770 4.320 -0.007 0.000 0.253 23 A C 1.506 178.582 177.584 -0.847 0.000 1.074 23 A CA 1.210 52.821 52.037 -0.711 0.000 0.760 23 A CB -0.262 18.145 19.000 -0.989 0.000 1.005 23 A HN 1.794 nan 8.150 nan 0.000 0.506 24 H N 2.157 120.798 119.070 -0.715 0.000 2.521 24 H HA -0.176 4.376 4.556 -0.008 0.000 0.286 24 H C 0.894 175.922 175.328 -0.500 0.000 1.034 24 H CA 2.103 57.917 56.048 -0.389 0.000 1.278 24 H CB -0.319 29.387 29.762 -0.093 0.000 1.386 24 H HN 0.954 nan 8.280 nan 0.000 0.567 25 Y N 0.618 120.260 120.300 -1.097 0.000 2.497 25 Y HA 0.318 4.863 4.550 -0.008 0.000 0.265 25 Y C 0.666 175.962 175.900 -1.006 0.000 1.111 25 Y CA -0.803 56.378 58.100 -1.532 0.000 1.288 25 Y CB -0.338 36.759 38.460 -2.272 0.000 1.082 25 Y HN -0.034 nan 8.280 nan 0.000 0.536 26 E N 1.814 121.464 120.200 -0.916 0.000 2.493 26 E HA 0.315 4.661 4.350 -0.007 0.000 0.255 26 E C 1.317 177.791 176.600 -0.210 0.000 0.999 26 E CA 1.373 57.417 56.400 -0.594 0.000 0.934 26 E CB 0.002 29.449 29.700 -0.422 0.000 0.940 26 E HN 0.650 nan 8.360 nan 0.000 0.473 27 G N 3.857 112.651 108.800 -0.011 0.000 2.179 27 G HA2 -0.263 3.692 3.960 -0.007 0.000 0.260 27 G HA3 -0.263 3.692 3.960 -0.007 0.000 0.260 27 G C 0.209 175.072 174.900 -0.061 0.000 0.977 27 G CA 0.357 45.457 45.100 -0.001 0.000 0.641 27 G HN 0.655 nan 8.290 nan 0.000 0.533 28 H N -0.052 119.153 119.070 0.225 0.000 2.630 28 H HA 0.723 5.275 4.556 -0.007 0.000 0.343 28 H C -0.026 175.611 175.328 0.515 0.000 1.232 28 H CA -0.125 56.144 56.048 0.368 0.000 1.294 28 H CB 1.542 31.607 29.762 0.505 0.000 1.746 28 H HN 0.093 nan 8.280 nan 0.000 0.593 29 K N 1.165 121.910 120.400 0.575 0.000 2.502 29 K HA 0.359 4.674 4.320 -0.007 0.000 0.257 29 K C -0.325 176.365 176.600 0.151 0.000 0.938 29 K CA -0.703 55.797 56.287 0.355 0.000 0.819 29 K CB 2.555 35.177 32.500 0.204 0.000 1.333 29 K HN 0.455 nan 8.250 nan 0.000 0.434 30 I N 3.528 124.134 120.570 0.060 0.000 2.556 30 I HA 0.052 4.218 4.170 -0.007 0.000 0.284 30 I C 1.692 177.819 176.117 0.017 0.000 1.114 30 I CA 0.186 61.447 61.300 -0.066 0.000 1.418 30 I CB 0.354 38.338 38.000 -0.027 0.000 1.394 30 I HN 0.618 nan 8.210 nan 0.000 0.552 31 I N 1.726 122.293 120.570 -0.005 0.000 4.181 31 I HA 0.425 4.590 4.170 -0.007 0.000 0.331 31 I C 0.376 176.527 176.117 0.057 0.000 1.312 31 I CA 0.140 61.470 61.300 0.051 0.000 1.146 31 I CB 0.511 38.550 38.000 0.064 0.000 1.074 31 I HN 0.573 nan 8.210 nan 0.000 0.402 32 E N 1.722 121.900 120.200 -0.036 0.000 2.354 32 E HA 0.552 4.897 4.350 -0.007 0.000 0.283 32 E C -1.689 174.846 176.600 -0.109 0.000 0.938 32 E CA -0.647 55.662 56.400 -0.151 0.000 0.777 32 E CB 2.860 32.433 29.700 -0.211 0.000 1.222 32 E HN 0.260 nan 8.360 nan 0.000 0.423 33 I N 2.442 122.933 120.570 -0.131 0.000 2.465 33 I HA 0.588 4.753 4.170 -0.007 0.000 0.291 33 I C 0.124 176.268 176.117 0.045 0.000 1.014 33 I CA -0.736 60.539 61.300 -0.041 0.000 1.093 33 I CB 2.168 40.098 38.000 -0.116 0.000 1.267 33 I HN 0.543 nan 8.210 nan 0.000 0.431 34 G N 4.259 113.110 108.800 0.085 0.000 2.687 34 G HA2 0.810 4.765 3.960 -0.007 0.000 0.301 34 G HA3 0.810 4.765 3.960 -0.007 0.000 0.301 34 G C -1.588 173.397 174.900 0.142 0.000 1.416 34 G CA -0.545 44.581 45.100 0.044 0.000 1.005 34 G HN 0.795 nan 8.290 nan 0.000 0.509 35 A N 0.953 123.892 122.820 0.199 0.000 2.488 35 A HA 0.829 5.144 4.320 -0.007 0.000 0.298 35 A C -0.699 177.064 177.584 0.297 0.000 1.044 35 A CA -0.419 51.805 52.037 0.311 0.000 0.693 35 A CB 1.761 21.090 19.000 0.550 0.000 1.272 35 A HN 2.192 nan 8.150 nan 0.000 0.402 36 V N -0.216 119.848 119.914 0.250 0.000 2.656 36 V HA 0.783 4.899 4.120 -0.007 0.000 0.307 36 V C -0.350 175.867 176.094 0.205 0.000 1.051 36 V CA -0.610 61.817 62.300 0.211 0.000 0.893 36 V CB 1.574 33.459 31.823 0.103 0.000 0.999 36 V HN 1.012 nan 8.190 nan 0.000 0.426 37 E N 3.096 123.428 120.200 0.221 0.000 2.227 37 E HA 0.634 4.980 4.350 -0.007 0.000 0.282 37 E C -1.446 175.200 176.600 0.077 0.000 1.015 37 E CA -0.620 55.855 56.400 0.124 0.000 0.823 37 E CB 1.905 31.690 29.700 0.142 0.000 1.081 37 E HN 0.748 nan 8.360 nan 0.000 0.396 38 V N 5.072 125.012 119.914 0.044 0.000 2.531 38 V HA 0.369 4.485 4.120 -0.007 0.000 0.301 38 V C -0.660 175.450 176.094 0.026 0.000 1.034 38 V CA -0.775 61.550 62.300 0.042 0.000 0.865 38 V CB 1.786 33.642 31.823 0.055 0.000 0.995 38 V HN 0.510 nan 8.190 nan 0.000 0.424 39 V N 4.403 124.332 119.914 0.024 0.000 2.638 39 V HA 0.512 4.628 4.120 -0.007 0.000 0.306 39 V C 0.076 176.180 176.094 0.017 0.000 1.052 39 V CA -0.895 61.414 62.300 0.015 0.000 0.885 39 V CB 1.937 33.767 31.823 0.012 0.000 0.999 39 V HN 0.960 nan 8.190 nan 0.000 0.424 40 N N 4.291 123.000 118.700 0.014 0.000 2.714 40 N HA -0.205 4.531 4.740 -0.007 0.000 0.252 40 N C 0.697 176.214 175.510 0.012 0.000 1.014 40 N CA 1.142 54.198 53.050 0.011 0.000 0.735 40 N CB -0.793 37.700 38.487 0.009 0.000 0.924 40 N HN 0.885 nan 8.380 nan 0.000 0.540 41 R N -5.030 115.480 120.500 0.017 0.000 3.875 41 R HA -0.255 4.081 4.340 -0.007 0.000 0.321 41 R C 0.547 176.856 176.300 0.015 0.000 1.196 41 R CA 1.739 57.848 56.100 0.014 0.000 0.868 41 R CB -2.361 27.940 30.300 0.001 0.000 1.333 41 R HN 0.699 nan 8.270 nan 0.000 0.522 42 R N 0.935 121.447 120.500 0.020 0.000 2.561 42 R HA 0.589 4.924 4.340 -0.007 0.000 0.297 42 R C -0.138 176.180 176.300 0.030 0.000 0.969 42 R CA -0.642 55.471 56.100 0.021 0.000 0.879 42 R CB 0.819 31.131 30.300 0.019 0.000 1.178 42 R HN 0.146 nan 8.270 nan 0.000 0.445 43 L N 2.180 123.422 121.223 0.032 0.000 2.499 43 L HA 0.140 4.476 4.340 -0.007 0.000 0.273 43 L C 1.968 178.863 176.870 0.042 0.000 1.195 43 L CA 0.559 55.424 54.840 0.041 0.000 0.882 43 L CB 1.397 43.478 42.059 0.037 0.000 1.133 43 L HN 1.042 nan 8.230 nan 0.000 0.483 44 T N -1.798 112.789 114.554 0.054 0.000 3.054 44 T HA 0.121 4.467 4.350 -0.007 0.000 0.259 44 T C 1.411 176.147 174.700 0.060 0.000 1.092 44 T CA 0.406 62.539 62.100 0.055 0.000 1.121 44 T CB 0.200 69.107 68.868 0.065 0.000 0.912 44 T HN 0.932 nan 8.240 nan 0.000 0.489 45 G N 1.643 110.483 108.800 0.067 0.000 2.179 45 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.260 45 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.260 45 G C 0.056 175.005 174.900 0.082 0.000 0.977 45 G CA 0.101 45.239 45.100 0.062 0.000 0.641 45 G HN 0.734 nan 8.290 nan 0.000 0.533 46 N N 1.119 119.890 118.700 0.118 0.000 2.521 46 N HA 0.270 5.006 4.740 -0.007 0.000 0.236 46 N C -0.533 175.119 175.510 0.237 0.000 1.067 46 N CA -0.255 52.889 53.050 0.157 0.000 0.939 46 N CB 0.082 38.676 38.487 0.178 0.000 1.201 46 N HN 0.305 nan 8.380 nan 0.000 0.511 47 N N 1.725 120.503 118.700 0.130 0.000 2.592 47 N HA 0.459 5.195 4.740 -0.007 0.000 0.292 47 N C -1.368 174.068 175.510 -0.123 0.000 1.260 47 N CA -0.283 52.821 53.050 0.090 0.000 0.910 47 N CB 1.110 39.635 38.487 0.063 0.000 1.257 47 N HN 0.378 nan 8.380 nan 0.000 0.569 48 F N 0.344 120.076 119.950 -0.363 0.000 2.539 48 F HA 0.370 4.892 4.527 -0.007 0.000 0.318 48 F C -0.973 174.768 175.800 -0.099 0.000 1.135 48 F CA -0.464 57.295 58.000 -0.403 0.000 0.915 48 F CB 1.171 39.722 39.000 -0.748 0.000 1.176 48 F HN 0.394 nan 8.300 nan 0.000 0.440 49 H N 6.293 124.897 119.070 -0.777 0.000 3.149 49 H HA 0.617 5.169 4.556 -0.007 0.000 0.334 49 H C -2.035 172.895 175.328 -0.664 0.000 1.000 49 H CA -0.795 54.916 56.048 -0.562 0.000 1.415 49 H CB 1.744 31.319 29.762 -0.312 0.000 1.819 49 H HN 0.646 nan 8.280 nan 0.000 0.486 50 V N 2.176 121.650 119.914 -0.732 0.000 2.841 50 V HA 0.504 4.620 4.120 -0.007 0.000 0.310 50 V C -1.534 174.221 176.094 -0.565 0.000 1.090 50 V CA -0.887 61.028 62.300 -0.641 0.000 0.930 50 V CB 1.591 33.106 31.823 -0.513 0.000 1.014 50 V HN 0.516 nan 8.190 nan 0.000 0.425 51 Y N 3.258 123.376 120.300 -0.304 0.000 2.352 51 Y HA 0.813 5.359 4.550 -0.006 0.000 0.326 51 Y C 0.147 175.960 175.900 -0.145 0.000 1.166 51 Y CA -0.686 57.319 58.100 -0.158 0.000 1.182 51 Y CB 1.821 40.223 38.460 -0.098 0.000 1.216 51 Y HN 0.599 nan 8.280 nan 0.000 0.474 52 L N 2.591 123.867 121.223 0.088 0.000 2.370 52 L HA 0.491 4.827 4.340 -0.007 0.000 0.266 52 L C -0.517 176.382 176.870 0.049 0.000 1.002 52 L CA -1.251 53.614 54.840 0.043 0.000 0.818 52 L CB 2.109 44.208 42.059 0.067 0.000 1.325 52 L HN 0.461 nan 8.230 nan 0.000 0.418 53 K N 4.019 124.433 120.400 0.023 0.000 2.316 53 K HA 0.236 4.551 4.320 -0.007 0.000 0.289 53 K C -1.787 174.843 176.600 0.050 0.000 1.070 53 K CA -1.271 55.028 56.287 0.020 0.000 0.928 53 K CB 1.110 33.608 32.500 -0.004 0.000 1.039 53 K HN 0.266 nan 8.250 nan 0.000 0.480 54 P HA 0.044 nan 4.420 nan 0.000 0.239 54 P C -0.046 177.293 177.300 0.065 0.000 1.188 54 P CA 1.238 64.386 63.100 0.079 0.000 0.794 54 P CB -0.150 31.614 31.700 0.105 0.000 0.937 55 D N -0.318 120.111 120.400 0.048 0.000 3.059 55 D HA -0.241 4.395 4.640 -0.007 0.000 0.220 55 D C 0.372 176.696 176.300 0.040 0.000 1.169 55 D CA 1.757 55.779 54.000 0.037 0.000 0.902 55 D CB -2.286 38.532 40.800 0.030 0.000 1.116 55 D HN 0.657 nan 8.370 nan 0.000 0.417 56 R N -2.007 118.526 120.500 0.055 0.000 2.817 56 R HA 0.850 5.185 4.340 -0.007 0.000 0.268 56 R C -0.394 175.948 176.300 0.070 0.000 1.027 56 R CA -1.055 55.076 56.100 0.053 0.000 0.928 56 R CB 1.243 31.574 30.300 0.052 0.000 1.228 56 R HN 0.221 nan 8.270 nan 0.000 0.469 57 L N 1.193 122.454 121.223 0.064 0.000 2.418 57 L HA 0.342 4.677 4.340 -0.007 0.000 0.265 57 L C -0.029 176.919 176.870 0.129 0.000 1.143 57 L CA -1.203 53.682 54.840 0.076 0.000 0.809 57 L CB 1.408 43.495 42.059 0.046 0.000 1.124 57 L HN 0.356 nan 8.230 nan 0.000 0.456 58 V N 1.458 121.463 119.914 0.152 0.000 2.555 58 V HA 0.006 4.121 4.120 -0.007 0.000 0.286 58 V C 0.039 176.244 176.094 0.186 0.000 1.044 58 V CA -0.404 62.032 62.300 0.227 0.000 1.026 58 V CB 0.882 32.895 31.823 0.317 0.000 0.981 58 V HN 0.606 nan 8.190 nan 0.000 0.480 59 D N 6.865 127.398 120.400 0.222 0.000 2.414 59 D HA 0.136 4.772 4.640 -0.007 0.000 0.242 59 D C -1.314 175.067 176.300 0.136 0.000 1.129 59 D CA -1.524 52.579 54.000 0.172 0.000 0.885 59 D CB 1.337 42.264 40.800 0.213 0.000 1.198 59 D HN 0.275 nan 8.370 nan 0.000 0.437 60 P HA -0.208 nan 4.420 nan 0.000 0.216 60 P C 1.242 178.601 177.300 0.099 0.000 1.154 60 P CA 1.226 64.384 63.100 0.097 0.000 0.865 60 P CB 0.333 32.065 31.700 0.054 0.000 0.789 61 E N -0.529 119.703 120.200 0.054 0.000 2.058 61 E HA -0.233 4.113 4.350 -0.007 0.000 0.194 61 E C 1.948 178.512 176.600 -0.060 0.000 0.997 61 E CA 1.414 57.816 56.400 0.002 0.000 0.801 61 E CB -0.556 29.147 29.700 0.004 0.000 0.746 61 E HN 0.078 nan 8.360 nan 0.000 0.450 62 A N 0.603 123.397 122.820 -0.043 0.000 1.902 62 A HA -0.194 4.122 4.320 -0.007 0.000 0.217 62 A C 2.022 179.264 177.584 -0.569 0.000 1.181 62 A CA 1.408 53.338 52.037 -0.178 0.000 0.623 62 A CB -0.961 18.072 19.000 0.056 0.000 0.818 62 A HN 0.528 nan 8.150 nan 0.000 0.443 63 F N 1.295 121.018 119.950 -0.378 0.000 2.216 63 F HA -0.047 4.485 4.527 0.009 0.000 0.300 63 F C 2.245 177.877 175.800 -0.280 0.000 1.085 63 F CA 1.349 59.156 58.000 -0.321 0.000 1.326 63 F CB -0.577 38.385 39.000 -0.065 0.000 1.027 63 F HN 0.203 nan 8.300 nan 0.000 0.497 64 G N -0.449 108.242 108.800 -0.181 0.000 2.448 64 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.219 64 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.219 64 G C 1.639 176.343 174.900 -0.326 0.000 1.127 64 G CA 1.170 46.140 45.100 -0.216 0.000 0.766 64 G HN 0.362 nan 8.290 nan 0.000 0.552 65 V N 0.768 120.439 119.914 -0.404 0.000 2.426 65 V HA -0.004 4.111 4.120 -0.007 0.000 0.242 65 V C 2.190 178.082 176.094 -0.336 0.000 1.036 65 V CA 2.132 64.181 62.300 -0.419 0.000 1.044 65 V CB -0.305 31.293 31.823 -0.375 0.000 0.688 65 V HN 0.722 nan 8.190 nan 0.000 0.462 66 H N -1.166 117.787 119.070 -0.196 0.000 2.874 66 H HA 0.432 4.982 4.556 -0.009 0.000 0.264 66 H C 1.553 176.742 175.328 -0.232 0.000 1.007 66 H CA 0.153 56.126 56.048 -0.124 0.000 1.207 66 H CB -0.194 29.568 29.762 -0.000 0.000 1.487 66 H HN 0.314 nan 8.280 nan 0.000 0.505 67 G N 1.118 109.678 108.800 -0.400 0.000 2.187 67 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.261 67 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.261 67 G C 0.028 174.830 174.900 -0.164 0.000 1.000 67 G CA 0.506 45.156 45.100 -0.750 0.000 0.718 67 G HN 0.506 nan 8.290 nan 0.000 0.519 68 I N 1.501 122.281 120.570 0.349 0.000 2.363 68 I HA 0.474 4.640 4.170 -0.007 0.000 0.292 68 I C 1.047 177.471 176.117 0.511 0.000 1.075 68 I CA -0.075 61.389 61.300 0.273 0.000 1.333 68 I CB 1.050 39.094 38.000 0.073 0.000 1.415 68 I HN 0.288 nan 8.210 nan 0.000 0.502 69 A N 5.242 128.307 122.820 0.408 0.000 2.354 69 A HA 0.174 4.490 4.320 -0.007 0.000 0.269 69 A C 1.042 178.761 177.584 0.225 0.000 1.109 69 A CA -0.536 51.700 52.037 0.331 0.000 0.800 69 A CB 0.309 19.446 19.000 0.229 0.000 1.045 69 A HN 0.778 nan 8.150 nan 0.000 0.489 70 D N 1.779 122.251 120.400 0.120 0.000 2.149 70 D HA -0.200 4.435 4.640 -0.007 0.000 0.194 70 D C 2.125 178.472 176.300 0.079 0.000 1.001 70 D CA 2.126 56.179 54.000 0.089 0.000 0.849 70 D CB -0.387 40.433 40.800 0.033 0.000 0.939 70 D HN 0.867 nan 8.370 nan 0.000 0.449 71 E N 0.713 120.957 120.200 0.073 0.000 2.110 71 E HA -0.190 4.155 4.350 -0.007 0.000 0.193 71 E C 1.777 178.423 176.600 0.077 0.000 0.988 71 E CA 0.937 57.372 56.400 0.059 0.000 0.804 71 E CB -1.259 28.473 29.700 0.053 0.000 0.745 71 E HN 0.388 nan 8.360 nan 0.000 0.458 72 F N 0.395 120.325 119.950 -0.035 0.000 2.293 72 F HA 0.090 4.610 4.527 -0.011 0.000 0.300 72 F C 1.919 177.660 175.800 -0.097 0.000 1.086 72 F CA 1.128 59.078 58.000 -0.085 0.000 1.375 72 F CB 0.117 39.041 39.000 -0.126 0.000 1.045 72 F HN 0.144 nan 8.300 nan 0.000 0.516 73 L N -0.548 120.623 121.223 -0.088 0.000 2.567 73 L HA -0.009 4.326 4.340 -0.007 0.000 0.225 73 L C 2.067 178.860 176.870 -0.129 0.000 1.119 73 L CA 0.021 54.776 54.840 -0.143 0.000 0.871 73 L CB -0.393 41.678 42.059 0.020 0.000 1.036 73 L HN 0.155 nan 8.230 nan 0.000 0.459 74 L N 0.773 121.935 121.223 -0.102 0.000 2.127 74 L HA -0.207 4.129 4.340 -0.007 0.000 0.211 74 L C 1.818 178.633 176.870 -0.091 0.000 1.089 74 L CA 1.398 56.196 54.840 -0.070 0.000 0.757 74 L CB -0.437 41.594 42.059 -0.047 0.000 0.899 74 L HN 0.484 nan 8.230 nan 0.000 0.434 75 D N -1.819 118.494 120.400 -0.145 0.000 2.363 75 D HA 0.001 4.637 4.640 -0.007 0.000 0.214 75 D C 0.543 176.755 176.300 -0.147 0.000 1.093 75 D CA -0.031 53.890 54.000 -0.133 0.000 0.837 75 D CB 0.137 40.854 40.800 -0.138 0.000 0.948 75 D HN -0.018 nan 8.370 nan 0.000 0.507 76 K N 1.565 121.867 120.400 -0.163 0.000 2.090 76 K HA 0.377 4.692 4.320 -0.007 0.000 0.250 76 K C -2.271 174.281 176.600 -0.081 0.000 1.004 76 K CA -1.956 54.245 56.287 -0.145 0.000 0.919 76 K CB 0.208 32.615 32.500 -0.154 0.000 1.045 76 K HN 0.082 nan 8.250 nan 0.000 0.471 77 P HA 0.032 nan 4.420 nan 0.000 0.272 77 P C -0.218 177.073 177.300 -0.017 0.000 1.230 77 P CA -0.201 62.871 63.100 -0.045 0.000 0.788 77 P CB 0.129 31.794 31.700 -0.058 0.000 0.949 78 T N -2.047 112.511 114.554 0.007 0.000 2.849 78 T HA 0.181 4.527 4.350 -0.007 0.000 0.284 78 T C 0.994 175.738 174.700 0.073 0.000 1.004 78 T CA -0.429 61.703 62.100 0.053 0.000 1.021 78 T CB 0.119 69.025 68.868 0.062 0.000 1.013 78 T HN 0.243 nan 8.240 nan 0.000 0.527 79 F N 1.644 121.587 119.950 -0.012 0.000 2.120 79 F HA -0.090 4.432 4.527 -0.008 0.000 0.300 79 F C 2.599 178.421 175.800 0.037 0.000 1.095 79 F CA 2.066 60.059 58.000 -0.011 0.000 1.249 79 F CB -0.912 38.064 39.000 -0.041 0.000 0.995 79 F HN 0.769 nan 8.300 nan 0.000 0.480 80 A N -0.155 122.772 122.820 0.179 0.000 1.940 80 A HA -0.254 4.062 4.320 -0.007 0.000 0.219 80 A C 2.062 179.651 177.584 0.009 0.000 1.176 80 A CA 2.054 54.157 52.037 0.110 0.000 0.631 80 A CB -0.869 18.197 19.000 0.111 0.000 0.814 80 A HN 0.597 nan 8.150 nan 0.000 0.446 81 E N -0.651 119.544 120.200 -0.009 0.000 2.274 81 E HA -0.062 4.284 4.350 -0.007 0.000 0.194 81 E C 1.731 178.310 176.600 -0.035 0.000 0.996 81 E CA 1.198 57.587 56.400 -0.018 0.000 0.840 81 E CB -0.064 29.627 29.700 -0.014 0.000 0.772 81 E HN 0.674 nan 8.360 nan 0.000 0.491 82 V N -3.225 116.631 119.914 -0.097 0.000 3.643 82 V HA 0.353 4.469 4.120 -0.007 0.000 0.280 82 V C 1.920 177.984 176.094 -0.050 0.000 1.351 82 V CA 0.608 62.880 62.300 -0.047 0.000 1.073 82 V CB 0.468 32.265 31.823 -0.044 0.000 0.863 82 V HN 0.121 nan 8.190 nan 0.000 0.436 83 A N 0.983 123.691 122.820 -0.188 0.000 1.933 83 A HA -0.179 4.137 4.320 -0.007 0.000 0.218 83 A C 1.929 179.589 177.584 0.127 0.000 1.175 83 A CA 2.136 54.128 52.037 -0.075 0.000 0.628 83 A CB -0.687 18.317 19.000 0.006 0.000 0.814 83 A HN 0.566 nan 8.150 nan 0.000 0.444 84 D N -0.708 119.727 120.400 0.057 0.000 2.084 84 D HA -0.169 4.467 4.640 -0.007 0.000 0.194 84 D C 1.915 178.236 176.300 0.035 0.000 0.990 84 D CA 1.614 55.630 54.000 0.027 0.000 0.826 84 D CB -0.356 40.450 40.800 0.010 0.000 0.971 84 D HN 0.729 nan 8.370 nan 0.000 0.453 85 E N -0.409 119.839 120.200 0.079 0.000 2.106 85 E HA -0.177 4.169 4.350 -0.007 0.000 0.192 85 E C 2.025 178.648 176.600 0.038 0.000 0.984 85 E CA 0.395 56.857 56.400 0.104 0.000 0.806 85 E CB -0.128 29.692 29.700 0.201 0.000 0.750 85 E HN 0.091 nan 8.360 nan 0.000 0.458 86 F N 1.301 121.114 119.950 -0.228 0.000 2.095 86 F HA -0.190 4.333 4.527 -0.006 0.000 0.298 86 F C 2.032 177.750 175.800 -0.136 0.000 1.104 86 F CA 1.628 59.315 58.000 -0.522 0.000 1.232 86 F CB -0.433 38.382 39.000 -0.308 0.000 0.987 86 F HN 0.035 nan 8.300 nan 0.000 0.475 87 M N -0.163 119.374 119.600 -0.105 0.000 2.117 87 M HA -0.219 4.257 4.480 -0.007 0.000 0.262 87 M C 1.786 177.983 176.300 -0.171 0.000 1.065 87 M CA 1.845 57.013 55.300 -0.220 0.000 1.114 87 M CB -0.687 31.733 32.600 -0.300 0.000 1.361 87 M HN 0.024 nan 8.290 nan 0.000 0.408 88 D N -0.421 119.923 120.400 -0.093 0.000 2.149 88 D HA -0.189 4.447 4.640 -0.007 0.000 0.198 88 D C 1.696 177.995 176.300 -0.002 0.000 0.990 88 D CA 1.340 55.312 54.000 -0.048 0.000 0.839 88 D CB -0.360 40.442 40.800 0.003 0.000 0.948 88 D HN 0.392 nan 8.370 nan 0.000 0.460 89 Y N 1.573 121.789 120.300 -0.140 0.000 2.220 89 Y HA -0.077 4.469 4.550 -0.007 0.000 0.291 89 Y C 2.161 177.999 175.900 -0.102 0.000 1.129 89 Y CA 1.125 59.158 58.100 -0.111 0.000 1.161 89 Y CB -0.182 38.164 38.460 -0.191 0.000 0.997 89 Y HN 0.014 nan 8.280 nan 0.000 0.522 90 I N -1.441 119.019 120.570 -0.183 0.000 3.030 90 I HA 0.114 4.280 4.170 -0.007 0.000 0.270 90 I C 1.204 177.260 176.117 -0.102 0.000 1.211 90 I CA 0.073 61.245 61.300 -0.214 0.000 1.479 90 I CB -0.503 37.369 38.000 -0.212 0.000 1.105 90 I HN -0.121 nan 8.210 nan 0.000 0.447 91 R N 2.457 122.935 120.500 -0.037 0.000 2.494 91 R HA 0.070 4.406 4.340 -0.007 0.000 0.291 91 R C 1.256 177.564 176.300 0.014 0.000 0.953 91 R CA 1.482 57.621 56.100 0.065 0.000 1.098 91 R CB -0.034 30.231 30.300 -0.059 0.000 0.911 91 R HN 0.649 nan 8.270 nan 0.000 0.407 92 G N 1.939 110.777 108.800 0.062 0.000 2.212 92 G HA2 -0.353 3.603 3.960 -0.007 0.000 0.266 92 G HA3 -0.353 3.603 3.960 -0.007 0.000 0.266 92 G C 0.166 175.046 174.900 -0.033 0.000 0.978 92 G CA 0.229 45.333 45.100 0.006 0.000 0.632 92 G HN 0.954 nan 8.290 nan 0.000 0.537 93 A N -0.057 122.726 122.820 -0.061 0.000 2.287 93 A HA 0.658 4.974 4.320 -0.007 0.000 0.273 93 A C 0.494 178.037 177.584 -0.068 0.000 1.091 93 A CA 0.490 52.480 52.037 -0.080 0.000 0.817 93 A CB 0.455 19.378 19.000 -0.128 0.000 1.069 93 A HN 0.655 nan 8.150 nan 0.000 0.492 94 E N 1.228 121.395 120.200 -0.055 0.000 2.129 94 E HA 0.344 4.690 4.350 -0.007 0.000 0.283 94 E C -1.095 175.469 176.600 -0.061 0.000 1.080 94 E CA -0.201 56.170 56.400 -0.049 0.000 0.867 94 E CB 0.154 29.840 29.700 -0.023 0.000 1.056 94 E HN 0.530 nan 8.360 nan 0.000 0.404 95 L N 4.709 125.892 121.223 -0.067 0.000 2.331 95 L HA 0.241 4.577 4.340 -0.007 0.000 0.278 95 L C -0.473 176.350 176.870 -0.079 0.000 1.106 95 L CA -0.652 54.157 54.840 -0.052 0.000 0.824 95 L CB 1.280 43.318 42.059 -0.035 0.000 1.142 95 L HN 0.378 nan 8.230 nan 0.000 0.443 96 V N 5.899 125.750 119.914 -0.105 0.000 2.378 96 V HA 0.511 4.626 4.120 -0.007 0.000 0.288 96 V C -0.043 175.982 176.094 -0.114 0.000 1.016 96 V CA -0.281 61.886 62.300 -0.223 0.000 0.840 96 V CB 1.682 33.228 31.823 -0.462 0.000 0.994 96 V HN 0.520 nan 8.190 nan 0.000 0.431 97 I N 3.311 123.845 120.570 -0.061 0.000 2.656 97 I HA 0.381 4.546 4.170 -0.007 0.000 0.292 97 I C -0.930 175.238 176.117 0.086 0.000 1.144 97 I CA -0.832 60.496 61.300 0.046 0.000 1.038 97 I CB 2.478 40.530 38.000 0.087 0.000 1.244 97 I HN 0.551 nan 8.210 nan 0.000 0.420 98 H N 6.121 125.198 119.070 0.012 0.000 2.846 98 H HA 0.243 4.794 4.556 -0.008 0.000 0.278 98 H C 0.091 175.444 175.328 0.041 0.000 1.117 98 H CA 0.554 56.614 56.048 0.020 0.000 1.406 98 H CB 0.193 29.962 29.762 0.012 0.000 1.445 98 H HN 0.577 nan 8.280 nan 0.000 0.469 99 N N 2.889 121.515 118.700 -0.123 0.000 2.846 99 N HA -0.188 4.548 4.740 -0.007 0.000 0.249 99 N C 0.677 176.238 175.510 0.085 0.000 1.090 99 N CA 0.670 53.697 53.050 -0.039 0.000 0.674 99 N CB -1.295 37.167 38.487 -0.042 0.000 0.938 99 N HN 0.714 nan 8.380 nan 0.000 0.559 100 A N 0.624 123.480 122.820 0.060 0.000 1.917 100 A HA -0.007 4.309 4.320 -0.007 0.000 0.219 100 A C 2.445 180.110 177.584 0.135 0.000 1.182 100 A CA 2.626 54.721 52.037 0.095 0.000 0.633 100 A CB -0.997 18.029 19.000 0.045 0.000 0.819 100 A HN 1.148 nan 8.150 nan 0.000 0.448 101 A N -1.375 121.512 122.820 0.112 0.000 1.978 101 A HA -0.080 4.235 4.320 -0.007 0.000 0.220 101 A C 1.982 179.683 177.584 0.196 0.000 1.170 101 A CA 1.678 53.794 52.037 0.133 0.000 0.636 101 A CB -0.686 18.369 19.000 0.091 0.000 0.810 101 A HN 0.731 nan 8.150 nan 0.000 0.448 102 F N 1.359 121.324 119.950 0.026 0.000 2.031 102 F HA -0.187 4.334 4.527 -0.009 0.000 0.295 102 F C 1.766 177.829 175.800 0.438 0.000 1.133 102 F CA 2.426 60.464 58.000 0.063 0.000 1.188 102 F CB -0.486 38.531 39.000 0.028 0.000 0.974 102 F HN 0.318 nan 8.300 nan 0.000 0.473 103 D N 0.395 121.018 120.400 0.371 0.000 2.144 103 D HA -0.161 4.475 4.640 -0.007 0.000 0.200 103 D C 2.387 178.811 176.300 0.208 0.000 0.978 103 D CA 1.362 55.525 54.000 0.272 0.000 0.833 103 D CB -0.149 40.836 40.800 0.309 0.000 0.961 103 D HN 0.200 nan 8.370 nan 0.000 0.470 104 I N 1.199 121.877 120.570 0.180 0.000 2.226 104 I HA -0.122 4.043 4.170 -0.007 0.000 0.245 104 I C 2.561 178.712 176.117 0.058 0.000 1.100 104 I CA 1.327 62.699 61.300 0.120 0.000 1.374 104 I CB -1.524 36.528 38.000 0.087 0.000 1.057 104 I HN 0.067 nan 8.210 nan 0.000 0.413 105 G N 0.449 109.302 108.800 0.088 0.000 2.446 105 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.217 105 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.217 105 G C 1.685 176.264 174.900 -0.535 0.000 1.168 105 G CA 0.522 45.537 45.100 -0.142 0.000 0.771 105 G HN 0.220 nan 8.290 nan 0.000 0.551 106 F N 0.463 120.253 119.950 -0.267 0.000 2.134 106 F HA 0.059 4.580 4.527 -0.009 0.000 0.299 106 F C 2.997 178.639 175.800 -0.263 0.000 1.097 106 F CA 1.364 59.204 58.000 -0.267 0.000 1.264 106 F CB -0.212 38.652 39.000 -0.226 0.000 1.001 106 F HN 0.040 nan 8.300 nan 0.000 0.479 107 M N -0.389 119.221 119.600 0.016 0.000 2.080 107 M HA -0.246 4.230 4.480 -0.007 0.000 0.260 107 M C 1.774 177.975 176.300 -0.165 0.000 1.068 107 M CA 1.753 56.998 55.300 -0.092 0.000 1.109 107 M CB -0.505 32.194 32.600 0.164 0.000 1.342 107 M HN -0.038 nan 8.290 nan 0.000 0.405 108 D N -0.786 119.610 120.400 -0.007 0.000 2.178 108 D HA -0.158 4.477 4.640 -0.007 0.000 0.202 108 D C 1.707 177.973 176.300 -0.058 0.000 0.974 108 D CA 1.106 55.164 54.000 0.096 0.000 0.841 108 D CB -0.342 40.472 40.800 0.023 0.000 0.953 108 D HN 0.355 nan 8.370 nan 0.000 0.478 109 Y N 2.243 122.255 120.300 -0.481 0.000 2.114 109 Y HA -0.189 4.355 4.550 -0.009 0.000 0.284 109 Y C 2.074 177.770 175.900 -0.340 0.000 1.143 109 Y CA 1.531 59.320 58.100 -0.520 0.000 1.135 109 Y CB -0.105 37.834 38.460 -0.868 0.000 0.980 109 Y HN -0.134 nan 8.280 nan 0.000 0.499 110 E N -0.473 119.383 120.200 -0.574 0.000 2.077 110 E HA -0.188 4.158 4.350 -0.007 0.000 0.193 110 E C 2.154 178.412 176.600 -0.569 0.000 0.989 110 E CA 1.301 57.143 56.400 -0.930 0.000 0.800 110 E CB -0.639 28.000 29.700 -1.769 0.000 0.746 110 E HN 0.462 nan 8.360 nan 0.000 0.452 111 F N 1.586 121.419 119.950 -0.195 0.000 2.134 111 F HA -0.194 4.329 4.527 -0.006 0.000 0.299 111 F C 2.855 178.661 175.800 0.011 0.000 1.097 111 F CA 1.410 59.480 58.000 0.116 0.000 1.264 111 F CB -1.058 38.054 39.000 0.187 0.000 1.001 111 F HN 0.015 nan 8.300 nan 0.000 0.479 112 S N 0.145 115.911 115.700 0.110 0.000 2.402 112 S HA -0.156 4.310 4.470 -0.007 0.000 0.229 112 S C 2.012 176.598 174.600 -0.024 0.000 1.021 112 S CA 0.961 59.185 58.200 0.040 0.000 0.974 112 S CB -1.006 62.201 63.200 0.012 0.000 0.800 112 S HN 0.428 nan 8.310 nan 0.000 0.484 113 L N 0.706 121.846 121.223 -0.139 0.000 2.353 113 L HA 0.065 4.401 4.340 -0.007 0.000 0.220 113 L C 2.202 179.057 176.870 -0.026 0.000 1.133 113 L CA 0.702 55.454 54.840 -0.147 0.000 0.798 113 L CB -0.588 41.291 42.059 -0.299 0.000 0.922 113 L HN 0.354 nan 8.230 nan 0.000 0.445 114 L N 0.452 121.707 121.223 0.054 0.000 2.376 114 L HA -0.076 4.260 4.340 -0.007 0.000 0.219 114 L C 1.641 178.550 176.870 0.066 0.000 1.133 114 L CA 0.625 55.527 54.840 0.103 0.000 0.816 114 L CB -0.896 41.285 42.059 0.203 0.000 0.933 114 L HN 0.356 nan 8.230 nan 0.000 0.449 115 K N 1.337 121.765 120.400 0.048 0.000 3.148 115 K HA -0.239 4.077 4.320 -0.007 0.000 0.267 115 K C 0.770 177.389 176.600 0.032 0.000 0.996 115 K CA 1.637 57.944 56.287 0.033 0.000 0.737 115 K CB -2.880 29.634 32.500 0.022 0.000 1.308 115 K HN 0.587 nan 8.250 nan 0.000 0.470 116 R N -0.015 120.509 120.500 0.040 0.000 2.543 116 R HA 0.145 4.480 4.340 -0.007 0.000 0.323 116 R C -0.311 175.988 176.300 -0.000 0.000 1.002 116 R CA -0.088 56.024 56.100 0.020 0.000 1.106 116 R CB 0.371 30.688 30.300 0.028 0.000 1.280 116 R HN 0.609 nan 8.270 nan 0.000 0.549 117 D N 1.157 121.562 120.400 0.008 0.000 2.772 117 D HA -0.202 4.433 4.640 -0.007 0.000 0.233 117 D C -0.322 175.965 176.300 -0.021 0.000 1.143 117 D CA 0.993 54.992 54.000 -0.001 0.000 0.700 117 D CB -1.209 39.585 40.800 -0.010 0.000 1.076 117 D HN 0.365 nan 8.370 nan 0.000 0.430 118 I N 1.706 122.264 120.570 -0.020 0.000 2.533 118 I HA 0.075 4.241 4.170 -0.007 0.000 0.284 118 I C -1.045 175.062 176.117 -0.016 0.000 1.109 118 I CA -1.106 60.142 61.300 -0.086 0.000 1.412 118 I CB 0.365 38.274 38.000 -0.151 0.000 1.396 118 I HN -0.140 nan 8.210 nan 0.000 0.543 119 P HA 0.166 nan 4.420 nan 0.000 0.274 119 P C -0.820 176.579 177.300 0.166 0.000 1.256 119 P CA -0.653 62.498 63.100 0.085 0.000 0.795 119 P CB 0.567 32.329 31.700 0.104 0.000 1.038 120 K N -0.027 120.434 120.400 0.102 0.000 2.414 120 K HA 0.053 4.369 4.320 -0.007 0.000 0.272 120 K C 1.523 178.067 176.600 -0.093 0.000 0.993 120 K CA 0.253 56.570 56.287 0.050 0.000 0.964 120 K CB -0.064 32.442 32.500 0.010 0.000 0.925 120 K HN 0.381 nan 8.250 nan 0.000 0.487 121 T N 1.498 115.924 114.554 -0.214 0.000 2.720 121 T HA -0.197 4.148 4.350 -0.007 0.000 0.268 121 T C 1.416 175.657 174.700 -0.763 0.000 1.037 121 T CA 1.975 63.619 62.100 -0.759 0.000 1.144 121 T CB -0.365 68.329 68.868 -0.289 0.000 0.864 121 T HN 0.772 nan 8.240 nan 0.000 0.444 122 N N 1.180 119.679 118.700 -0.335 0.000 2.571 122 N HA -0.080 4.655 4.740 -0.007 0.000 0.189 122 N C 1.564 176.965 175.510 -0.181 0.000 1.154 122 N CA 1.078 53.989 53.050 -0.231 0.000 0.907 122 N CB -0.212 38.206 38.487 -0.114 0.000 0.977 122 N HN 0.466 nan 8.380 nan 0.000 0.449 123 T N -2.205 112.242 114.554 -0.179 0.000 3.067 123 T HA 0.018 4.364 4.350 -0.007 0.000 0.257 123 T C 1.086 175.806 174.700 0.034 0.000 1.105 123 T CA -0.038 62.040 62.100 -0.036 0.000 1.104 123 T CB -0.454 68.444 68.868 0.050 0.000 0.925 123 T HN 0.472 nan 8.240 nan 0.000 0.498 124 F N -0.350 119.559 119.950 -0.069 0.000 2.767 124 F HA 0.687 5.209 4.527 -0.008 0.000 0.323 124 F C 0.122 175.872 175.800 -0.084 0.000 1.091 124 F CA -1.822 56.127 58.000 -0.085 0.000 1.192 124 F CB -0.106 38.823 39.000 -0.118 0.000 1.056 124 F HN 0.087 nan 8.300 nan 0.000 0.571 125 C N 1.523 120.632 119.300 -0.317 0.000 2.802 125 C HA 0.503 4.958 4.460 -0.007 0.000 0.307 125 C C -0.258 174.638 174.990 -0.157 0.000 1.222 125 C CA -1.309 57.584 59.018 -0.208 0.000 1.580 125 C CB 1.770 29.337 27.740 -0.288 0.000 2.119 125 C HN 0.374 nan 8.230 nan 0.000 0.479 126 K N 1.307 121.649 120.400 -0.096 0.000 2.218 126 K HA 0.602 4.918 4.320 -0.007 0.000 0.276 126 K C -1.186 175.368 176.600 -0.077 0.000 1.022 126 K CA -0.120 56.124 56.287 -0.071 0.000 0.946 126 K CB 0.657 33.132 32.500 -0.042 0.000 1.000 126 K HN 0.542 nan 8.250 nan 0.000 0.468 127 V N 3.465 123.341 119.914 -0.063 0.000 2.409 127 V HA 0.237 4.353 4.120 -0.007 0.000 0.291 127 V C -0.579 175.493 176.094 -0.037 0.000 1.020 127 V CA -0.738 61.530 62.300 -0.053 0.000 0.848 127 V CB 1.738 33.533 31.823 -0.047 0.000 0.990 127 V HN 0.843 nan 8.190 nan 0.000 0.430 128 T N 3.250 117.773 114.554 -0.051 0.000 2.779 128 T HA 0.275 4.621 4.350 -0.007 0.000 0.280 128 T C -0.570 174.092 174.700 -0.063 0.000 0.987 128 T CA -0.294 61.775 62.100 -0.051 0.000 0.966 128 T CB 1.189 70.012 68.868 -0.076 0.000 0.933 128 T HN 0.713 nan 8.240 nan 0.000 0.442 129 D N 2.174 122.559 120.400 -0.025 0.000 2.411 129 D HA 0.160 4.795 4.640 -0.007 0.000 0.225 129 D C 1.421 177.717 176.300 -0.007 0.000 1.156 129 D CA -0.422 53.565 54.000 -0.022 0.000 0.874 129 D CB 0.812 41.604 40.800 -0.013 0.000 1.034 129 D HN 0.469 nan 8.370 nan 0.000 0.502 130 S N 3.226 118.922 115.700 -0.007 0.000 2.442 130 S HA -0.197 4.268 4.470 -0.007 0.000 0.236 130 S C 1.777 176.478 174.600 0.168 0.000 1.007 130 S CA 0.174 58.461 58.200 0.145 0.000 0.965 130 S CB -0.103 63.210 63.200 0.187 0.000 0.773 130 S HN 0.475 nan 8.310 nan 0.000 0.504 131 L N 1.849 122.962 121.223 -0.182 0.000 2.109 131 L HA 0.324 4.660 4.340 -0.007 0.000 0.207 131 L C 2.573 179.401 176.870 -0.069 0.000 1.086 131 L CA 1.426 56.041 54.840 -0.376 0.000 0.760 131 L CB -1.248 40.416 42.059 -0.658 0.000 0.910 131 L HN 0.307 nan 8.230 nan 0.000 0.437 132 A N -1.075 121.726 122.820 -0.031 0.000 1.898 132 A HA -0.111 4.205 4.320 -0.007 0.000 0.216 132 A C 2.229 179.849 177.584 0.060 0.000 1.181 132 A CA 1.833 53.880 52.037 0.015 0.000 0.620 132 A CB -1.013 17.994 19.000 0.012 0.000 0.819 132 A HN 0.278 nan 8.150 nan 0.000 0.442 133 V N -0.044 119.932 119.914 0.103 0.000 2.295 133 V HA -0.261 3.855 4.120 -0.007 0.000 0.246 133 V C 3.061 179.242 176.094 0.146 0.000 1.049 133 V CA 1.987 64.371 62.300 0.140 0.000 1.024 133 V CB -1.293 30.684 31.823 0.256 0.000 0.648 133 V HN 0.610 nan 8.190 nan 0.000 0.447 134 A N -0.088 122.869 122.820 0.228 0.000 1.902 134 A HA -0.234 4.081 4.320 -0.007 0.000 0.217 134 A C 2.371 180.118 177.584 0.272 0.000 1.181 134 A CA 1.898 54.137 52.037 0.336 0.000 0.623 134 A CB -0.509 18.744 19.000 0.422 0.000 0.818 134 A HN 0.509 nan 8.150 nan 0.000 0.443 135 R N -0.616 119.982 120.500 0.164 0.000 2.096 135 R HA -0.117 4.219 4.340 -0.007 0.000 0.235 135 R C 2.332 178.675 176.300 0.071 0.000 1.127 135 R CA 1.624 57.796 56.100 0.119 0.000 0.968 135 R CB -0.227 30.113 30.300 0.067 0.000 0.861 135 R HN 0.611 nan 8.270 nan 0.000 0.440 136 K N 0.578 121.000 120.400 0.037 0.000 2.097 136 K HA -0.085 4.230 4.320 -0.007 0.000 0.205 136 K C 1.968 178.518 176.600 -0.082 0.000 1.050 136 K CA 1.281 57.562 56.287 -0.010 0.000 0.938 136 K CB 0.106 32.602 32.500 -0.007 0.000 0.718 136 K HN 0.091 nan 8.250 nan 0.000 0.442 137 M N -0.598 118.907 119.600 -0.157 0.000 2.254 137 M HA -0.022 4.454 4.480 -0.007 0.000 0.265 137 M C 0.038 175.900 176.300 -0.731 0.000 1.066 137 M CA 1.109 56.116 55.300 -0.489 0.000 1.123 137 M CB 0.363 32.554 32.600 -0.683 0.000 1.388 137 M HN -0.020 nan 8.290 nan 0.000 0.425 138 F N 0.542 120.523 119.950 0.052 0.000 2.542 138 F HA 0.356 4.878 4.527 -0.007 0.000 0.323 138 F C -2.268 173.550 175.800 0.030 0.000 1.411 138 F CA -3.066 54.957 58.000 0.038 0.000 1.124 138 F CB -0.222 38.806 39.000 0.047 0.000 1.331 138 F HN -0.137 nan 8.300 nan 0.000 0.560 139 P HA 0.166 nan 4.420 nan 0.000 0.268 139 P C 0.947 178.299 177.300 0.087 0.000 1.205 139 P CA 0.806 63.954 63.100 0.081 0.000 0.771 139 P CB 1.362 33.084 31.700 0.036 0.000 0.858 140 G N 1.085 109.927 108.800 0.070 0.000 2.162 140 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.260 140 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.260 140 G C 0.131 175.067 174.900 0.060 0.000 0.976 140 G CA 0.189 45.322 45.100 0.055 0.000 0.655 140 G HN 0.579 nan 8.290 nan 0.000 0.533 141 K N -0.302 120.150 120.400 0.087 0.000 2.306 141 K HA 0.581 4.896 4.320 -0.007 0.000 0.236 141 K C 0.603 177.235 176.600 0.053 0.000 1.013 141 K CA -1.086 55.240 56.287 0.066 0.000 0.857 141 K CB 0.959 33.509 32.500 0.083 0.000 1.214 141 K HN 0.259 nan 8.250 nan 0.000 0.449 142 R N 1.182 121.692 120.500 0.017 0.000 2.491 142 R HA 0.154 4.490 4.340 -0.007 0.000 0.283 142 R C 0.482 176.802 176.300 0.034 0.000 1.072 142 R CA 0.142 56.253 56.100 0.019 0.000 1.048 142 R CB 0.240 30.537 30.300 -0.005 0.000 0.983 142 R HN 0.485 nan 8.270 nan 0.000 0.450 143 N N 0.476 119.221 118.700 0.076 0.000 2.307 143 N HA -0.009 4.727 4.740 -0.007 0.000 0.248 143 N C -0.582 175.062 175.510 0.223 0.000 1.322 143 N CA 0.027 53.163 53.050 0.143 0.000 0.861 143 N CB 0.877 39.474 38.487 0.182 0.000 1.303 143 N HN 0.595 nan 8.380 nan 0.000 0.498 144 S N 0.241 116.027 115.700 0.144 0.000 2.569 144 S HA 0.010 4.476 4.470 -0.007 0.000 0.274 144 S C 1.591 176.252 174.600 0.101 0.000 1.353 144 S CA -0.403 57.892 58.200 0.159 0.000 1.023 144 S CB 1.069 64.315 63.200 0.078 0.000 0.876 144 S HN 0.145 nan 8.310 nan 0.000 0.540 145 L N 0.985 122.200 121.223 -0.014 0.000 2.079 145 L HA -0.097 4.238 4.340 -0.007 0.000 0.210 145 L C 1.853 178.657 176.870 -0.109 0.000 1.081 145 L CA 2.067 56.770 54.840 -0.229 0.000 0.752 145 L CB -1.161 40.719 42.059 -0.298 0.000 0.896 145 L HN 0.777 nan 8.230 nan 0.000 0.433 146 D N -0.309 120.055 120.400 -0.061 0.000 2.117 146 D HA -0.138 4.498 4.640 -0.007 0.000 0.197 146 D C 2.214 178.494 176.300 -0.034 0.000 0.987 146 D CA 1.505 55.480 54.000 -0.042 0.000 0.829 146 D CB -0.200 40.592 40.800 -0.014 0.000 0.961 146 D HN 0.489 nan 8.370 nan 0.000 0.460 147 A N 0.649 123.455 122.820 -0.024 0.000 1.908 147 A HA -0.137 4.178 4.320 -0.007 0.000 0.218 147 A C 2.392 179.934 177.584 -0.071 0.000 1.181 147 A CA 0.984 52.994 52.037 -0.045 0.000 0.627 147 A CB -0.781 18.200 19.000 -0.032 0.000 0.818 147 A HN 0.218 nan 8.150 nan 0.000 0.445 148 L N -1.060 120.144 121.223 -0.032 0.000 2.141 148 L HA -0.210 4.126 4.340 -0.007 0.000 0.209 148 L C 2.667 179.578 176.870 0.068 0.000 1.094 148 L CA 0.942 55.797 54.840 0.025 0.000 0.763 148 L CB -0.588 41.521 42.059 0.083 0.000 0.908 148 L HN 0.485 nan 8.230 nan 0.000 0.437 149 C N -0.304 119.001 119.300 0.008 0.000 2.413 149 C HA -0.182 4.274 4.460 -0.007 0.000 0.276 149 C C 3.136 178.126 174.990 0.000 0.000 1.248 149 C CA 0.870 59.895 59.018 0.013 0.000 1.742 149 C CB -0.997 26.728 27.740 -0.024 0.000 2.017 149 C HN 0.627 nan 8.230 nan 0.000 0.481 150 A N 0.127 122.923 122.820 -0.040 0.000 1.898 150 A HA -0.200 4.116 4.320 -0.007 0.000 0.216 150 A C 2.233 179.751 177.584 -0.111 0.000 1.181 150 A CA 1.729 53.727 52.037 -0.064 0.000 0.620 150 A CB -0.614 18.343 19.000 -0.073 0.000 0.819 150 A HN 0.643 nan 8.150 nan 0.000 0.442 151 R N -2.114 118.276 120.500 -0.182 0.000 2.096 151 R HA -0.140 4.196 4.340 -0.007 0.000 0.235 151 R C 0.828 176.860 176.300 -0.447 0.000 1.127 151 R CA 1.691 57.561 56.100 -0.383 0.000 0.968 151 R CB -0.237 29.709 30.300 -0.591 0.000 0.861 151 R HN 0.584 nan 8.270 nan 0.000 0.440 152 Y N 0.447 120.700 120.300 -0.078 0.000 2.555 152 Y HA 0.224 4.770 4.550 -0.008 0.000 0.259 152 Y C -0.331 175.550 175.900 -0.031 0.000 1.179 152 Y CA -0.201 57.875 58.100 -0.039 0.000 1.230 152 Y CB 0.466 38.912 38.460 -0.022 0.000 1.146 152 Y HN 0.116 nan 8.280 nan 0.000 0.526 153 E N 0.376 120.608 120.200 0.055 0.000 2.360 153 E HA -0.205 4.140 4.350 -0.007 0.000 0.238 153 E C -0.748 175.877 176.600 0.041 0.000 1.186 153 E CA 0.072 56.490 56.400 0.029 0.000 0.719 153 E CB -1.255 28.456 29.700 0.019 0.000 1.236 153 E HN 0.198 nan 8.360 nan 0.000 0.386 154 I N 1.145 121.743 120.570 0.047 0.000 2.353 154 I HA 0.143 4.308 4.170 -0.007 0.000 0.293 154 I C 0.701 176.820 176.117 0.003 0.000 0.992 154 I CA -0.634 60.682 61.300 0.026 0.000 1.268 154 I CB 1.080 39.095 38.000 0.026 0.000 1.387 154 I HN -0.013 nan 8.210 nan 0.000 0.478 155 D N 5.674 126.072 120.400 -0.004 0.000 2.346 155 D HA 0.024 4.659 4.640 -0.007 0.000 0.260 155 D C 0.586 176.873 176.300 -0.021 0.000 1.252 155 D CA 0.177 54.171 54.000 -0.011 0.000 0.895 155 D CB 0.385 41.180 40.800 -0.009 0.000 1.097 155 D HN 0.500 nan 8.370 nan 0.000 0.489 156 N N 1.439 120.124 118.700 -0.025 0.000 2.291 156 N HA -0.060 4.675 4.740 -0.007 0.000 0.244 156 N C 0.772 176.267 175.510 -0.025 0.000 1.216 156 N CA -0.191 52.838 53.050 -0.035 0.000 0.879 156 N CB -0.040 38.418 38.487 -0.049 0.000 1.167 156 N HN 0.207 nan 8.380 nan 0.000 0.515 157 S N -0.723 114.966 115.700 -0.018 0.000 2.442 157 S HA -0.104 4.361 4.470 -0.007 0.000 0.236 157 S C 1.822 176.415 174.600 -0.012 0.000 1.007 157 S CA 1.226 59.418 58.200 -0.013 0.000 0.965 157 S CB -0.549 62.645 63.200 -0.011 0.000 0.773 157 S HN 0.485 nan 8.310 nan 0.000 0.504 158 K N 1.165 121.556 120.400 -0.015 0.000 2.487 158 K HA 0.284 4.600 4.320 -0.007 0.000 0.192 158 K C 1.613 178.207 176.600 -0.009 0.000 1.027 158 K CA 0.246 56.525 56.287 -0.013 0.000 1.054 158 K CB -0.607 31.884 32.500 -0.015 0.000 0.824 158 K HN 0.519 nan 8.250 nan 0.000 0.510 159 R N 0.656 121.151 120.500 -0.008 0.000 2.893 159 R HA 0.096 4.431 4.340 -0.007 0.000 0.317 159 R C 0.519 176.851 176.300 0.054 0.000 1.239 159 R CA 0.198 56.302 56.100 0.005 0.000 1.128 159 R CB -0.410 29.863 30.300 -0.045 0.000 1.377 159 R HN 0.357 nan 8.270 nan 0.000 0.583 160 T N 0.667 115.238 114.554 0.029 0.000 2.684 160 T HA -0.071 4.274 4.350 -0.007 0.000 0.267 160 T C 0.848 175.567 174.700 0.032 0.000 1.036 160 T CA 1.018 63.131 62.100 0.021 0.000 1.148 160 T CB 0.084 68.947 68.868 -0.009 0.000 0.863 160 T HN 0.208 nan 8.240 nan 0.000 0.436 161 L N 0.778 122.017 121.223 0.027 0.000 2.322 161 L HA 0.357 4.692 4.340 -0.007 0.000 0.279 161 L C 0.185 177.154 176.870 0.165 0.000 1.036 161 L CA -0.767 54.091 54.840 0.030 0.000 0.807 161 L CB 1.131 43.166 42.059 -0.040 0.000 1.226 161 L HN 0.325 nan 8.230 nan 0.000 0.433 162 H N 0.932 119.992 119.070 -0.016 0.000 2.629 162 H HA 0.430 4.982 4.556 -0.006 0.000 0.357 162 H C 0.066 175.420 175.328 0.043 0.000 1.121 162 H CA -0.452 55.601 56.048 0.008 0.000 1.406 162 H CB 1.473 31.243 29.762 0.013 0.000 1.456 162 H HN 0.734 nan 8.280 nan 0.000 0.579 163 G N -0.284 108.586 108.800 0.117 0.000 2.659 163 G HA2 0.419 4.375 3.960 -0.007 0.000 0.296 163 G HA3 0.419 4.375 3.960 -0.007 0.000 0.296 163 G C 0.302 175.208 174.900 0.010 0.000 1.369 163 G CA -0.082 45.068 45.100 0.082 0.000 0.937 163 G HN 0.670 nan 8.290 nan 0.000 0.485 164 A N 0.714 123.526 122.820 -0.014 0.000 1.873 164 A HA 0.075 4.391 4.320 -0.007 0.000 0.215 164 A C 2.270 179.786 177.584 -0.114 0.000 1.186 164 A CA 1.931 53.945 52.037 -0.038 0.000 0.616 164 A CB -0.535 18.448 19.000 -0.029 0.000 0.823 164 A HN 0.986 nan 8.150 nan 0.000 0.442 165 L N -0.710 120.339 121.223 -0.291 0.000 2.056 165 L HA -0.072 4.264 4.340 -0.007 0.000 0.207 165 L C 2.232 178.972 176.870 -0.216 0.000 1.078 165 L CA 1.937 56.538 54.840 -0.399 0.000 0.749 165 L CB -0.657 40.824 42.059 -0.963 0.000 0.901 165 L HN 0.344 nan 8.230 nan 0.000 0.433 166 L N -0.192 120.929 121.223 -0.171 0.000 2.013 166 L HA -0.245 4.090 4.340 -0.007 0.000 0.212 166 L C 1.981 178.793 176.870 -0.097 0.000 1.073 166 L CA 2.125 56.902 54.840 -0.105 0.000 0.753 166 L CB -1.059 40.959 42.059 -0.067 0.000 0.890 166 L HN 0.328 nan 8.230 nan 0.000 0.432 167 D N -0.327 120.015 120.400 -0.097 0.000 2.144 167 D HA -0.083 4.553 4.640 -0.007 0.000 0.200 167 D C 2.202 178.458 176.300 -0.073 0.000 0.978 167 D CA 1.391 55.326 54.000 -0.108 0.000 0.833 167 D CB -0.226 40.511 40.800 -0.104 0.000 0.961 167 D HN 0.512 nan 8.370 nan 0.000 0.470 168 A N 0.493 123.283 122.820 -0.050 0.000 1.930 168 A HA -0.210 4.106 4.320 -0.007 0.000 0.217 168 A C 2.157 179.730 177.584 -0.019 0.000 1.175 168 A CA 1.644 53.672 52.037 -0.015 0.000 0.627 168 A CB -0.568 18.440 19.000 0.014 0.000 0.815 168 A HN 0.147 nan 8.150 nan 0.000 0.443 169 Q N 0.093 119.869 119.800 -0.040 0.000 2.050 169 Q HA -0.093 4.243 4.340 -0.007 0.000 0.202 169 Q C 1.787 177.768 176.000 -0.030 0.000 0.980 169 Q CA 1.932 57.717 55.803 -0.030 0.000 0.840 169 Q CB -0.412 28.300 28.738 -0.044 0.000 0.898 169 Q HN 0.681 nan 8.270 nan 0.000 0.424 170 I N -0.125 120.414 120.570 -0.052 0.000 2.179 170 I HA -0.255 3.910 4.170 -0.007 0.000 0.242 170 I C 2.093 178.176 176.117 -0.058 0.000 1.088 170 I CA 0.764 62.029 61.300 -0.059 0.000 1.357 170 I CB -0.358 37.590 38.000 -0.087 0.000 1.051 170 I HN 0.302 nan 8.210 nan 0.000 0.409 171 L N 1.216 122.399 121.223 -0.067 0.000 2.079 171 L HA -0.168 4.168 4.340 -0.007 0.000 0.210 171 L C 2.535 179.412 176.870 0.011 0.000 1.081 171 L CA 2.094 56.900 54.840 -0.058 0.000 0.752 171 L CB -0.808 41.214 42.059 -0.062 0.000 0.896 171 L HN 0.198 nan 8.230 nan 0.000 0.433 172 A N -0.779 122.052 122.820 0.018 0.000 1.902 172 A HA -0.231 4.085 4.320 -0.007 0.000 0.217 172 A C 2.168 179.779 177.584 0.046 0.000 1.181 172 A CA 1.858 53.927 52.037 0.054 0.000 0.623 172 A CB -0.620 18.405 19.000 0.042 0.000 0.818 172 A HN 0.617 nan 8.150 nan 0.000 0.443 173 E N -0.446 119.758 120.200 0.007 0.000 2.051 173 E HA -0.125 4.221 4.350 -0.007 0.000 0.192 173 E C 2.028 178.597 176.600 -0.052 0.000 0.991 173 E CA 1.297 57.689 56.400 -0.014 0.000 0.799 173 E CB -0.305 29.387 29.700 -0.014 0.000 0.748 173 E HN 0.391 nan 8.360 nan 0.000 0.449 174 V N 0.647 120.530 119.914 -0.051 0.000 2.295 174 V HA -0.271 3.845 4.120 -0.007 0.000 0.246 174 V C 2.064 178.052 176.094 -0.178 0.000 1.049 174 V CA 1.843 64.073 62.300 -0.117 0.000 1.024 174 V CB -0.520 31.268 31.823 -0.057 0.000 0.648 174 V HN 0.297 nan 8.190 nan 0.000 0.447 175 Y N -0.021 120.189 120.300 -0.150 0.000 2.242 175 Y HA -0.126 4.420 4.550 -0.007 0.000 0.291 175 Y C 2.201 178.023 175.900 -0.129 0.000 1.137 175 Y CA 1.298 59.329 58.100 -0.114 0.000 1.181 175 Y CB -0.151 38.285 38.460 -0.040 0.000 0.989 175 Y HN 0.127 nan 8.280 nan 0.000 0.527 176 L N -0.847 120.327 121.223 -0.082 0.000 2.046 176 L HA -0.259 4.077 4.340 -0.007 0.000 0.208 176 L C 2.694 179.429 176.870 -0.224 0.000 1.077 176 L CA 1.292 56.056 54.840 -0.126 0.000 0.747 176 L CB -0.861 41.171 42.059 -0.044 0.000 0.896 176 L HN 0.298 nan 8.230 nan 0.000 0.432 177 A N -0.688 121.954 122.820 -0.297 0.000 1.898 177 A HA -0.212 4.103 4.320 -0.007 0.000 0.216 177 A C 2.307 179.565 177.584 -0.544 0.000 1.181 177 A CA 1.438 53.244 52.037 -0.386 0.000 0.620 177 A CB -0.432 18.288 19.000 -0.466 0.000 0.819 177 A HN 0.314 nan 8.150 nan 0.000 0.442 178 M N 0.065 119.218 119.600 -0.746 0.000 2.213 178 M HA -0.124 4.352 4.480 -0.007 0.000 0.263 178 M C 1.764 177.878 176.300 -0.309 0.000 1.062 178 M CA 1.916 56.937 55.300 -0.465 0.000 1.105 178 M CB -0.472 31.918 32.600 -0.350 0.000 1.385 178 M HN 0.666 nan 8.290 nan 0.000 0.417 179 T N -3.084 111.222 114.554 -0.414 0.000 3.145 179 T HA 0.374 4.720 4.350 -0.007 0.000 0.255 179 T C 0.559 175.153 174.700 -0.176 0.000 1.039 179 T CA -0.146 61.761 62.100 -0.322 0.000 0.928 179 T CB -0.078 68.512 68.868 -0.463 0.000 1.029 179 T HN 0.281 nan 8.240 nan 0.000 0.554 180 G N 0.000 108.716 108.800 -0.141 0.000 5.446 180 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 180 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 180 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 180 G HN 0.000 nan 8.290 nan 0.000 0.925