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 3ndy_1_A DATA FIRST_RESID 4 DATA SEQUENCE STAFTGVRDV PAQQIVNEMK VGWNLGNTMD AIGGETNWGN PMTTHAMINK DATA SEQUENCE IKEAGFNTLR LPVTWDGHMG AAPEYTIDQT WMKRVEEIAN YAFDNDMYVI DATA SEQUENCE INLHHENEWL KPFYANEAQV KAQLTKVWTQ IANNFKKYGD HLIFETMNEP DATA SEQUENCE RPVGASLQWT GGSYENREVV NRYNLTAVNA IRATGGNNAT RYIMVPTLAA DATA SEQUENCE SAMSTTINDL VIPNNDSKVI VSLHMYSPYF FAMDINGTSS WGSDYDKSSL DATA SEQUENCE DSEFDAVYNK FVKNGRAVVI GEMGSINKNN TAARVTHAEY YAKSAKARGL DATA SEQUENCE TPIWWDNGYS VAGKAETFGI FNRSNLTWDA PEVMKAFIKG IGGSS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.517 174.600 -0.138 0.000 1.055 4 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 4 S CB 0.000 63.207 63.200 0.012 0.000 0.593 5 T N 1.474 115.908 114.554 -0.200 0.000 3.163 5 T HA 0.427 4.754 4.350 -0.038 0.000 0.252 5 T C 1.687 176.021 174.700 -0.609 0.000 1.056 5 T CA 0.451 62.274 62.100 -0.462 0.000 0.947 5 T CB 0.200 68.635 68.868 -0.721 0.000 1.016 5 T HN 0.820 nan 8.240 nan 0.000 0.554 6 A N 1.729 124.122 122.820 -0.712 0.000 1.877 6 A HA 0.234 4.531 4.320 -0.038 0.000 0.216 6 A C 0.879 177.738 177.584 -1.209 0.000 1.186 6 A CA 0.648 51.860 52.037 -1.376 0.000 0.620 6 A CB -0.572 17.571 19.000 -1.428 0.000 0.822 6 A HN 0.620 nan 8.150 nan 0.000 0.443 7 F N -0.016 119.745 119.950 -0.315 0.000 2.597 7 F HA 0.231 4.735 4.527 -0.038 0.000 0.336 7 F C 1.264 176.967 175.800 -0.161 0.000 1.432 7 F CA 0.105 57.956 58.000 -0.247 0.000 1.120 7 F CB 0.528 39.377 39.000 -0.252 0.000 1.253 7 F HN 0.119 nan 8.300 nan 0.000 0.546 8 T N -2.224 112.299 114.554 -0.052 0.000 3.107 8 T HA 0.525 4.852 4.350 -0.038 0.000 0.249 8 T C 1.027 175.744 174.700 0.029 0.000 1.096 8 T CA 0.253 62.337 62.100 -0.027 0.000 1.012 8 T CB -0.042 68.776 68.868 -0.083 0.000 0.977 8 T HN 0.702 nan 8.240 nan 0.000 0.527 9 G N 0.632 109.459 108.800 0.046 0.000 2.796 9 G HA2 -0.030 3.907 3.960 -0.038 0.000 0.571 9 G HA3 -0.030 3.907 3.960 -0.038 0.000 0.571 9 G C -0.869 174.077 174.900 0.078 0.000 1.370 9 G CA -0.568 44.565 45.100 0.055 0.000 0.856 9 G HN 0.807 nan 8.290 nan 0.000 0.538 10 V N 1.542 121.500 119.914 0.073 0.000 2.407 10 V HA 0.530 4.627 4.120 -0.038 0.000 0.291 10 V C 0.920 177.073 176.094 0.098 0.000 1.018 10 V CA -0.667 61.690 62.300 0.095 0.000 0.842 10 V CB 1.335 33.189 31.823 0.051 0.000 0.996 10 V HN 0.862 nan 8.190 nan 0.000 0.426 11 R N 2.035 122.631 120.500 0.160 0.000 2.738 11 R HA 0.262 4.579 4.340 -0.038 0.000 0.275 11 R C 0.153 176.545 176.300 0.153 0.000 1.121 11 R CA -0.261 55.930 56.100 0.151 0.000 1.207 11 R CB 0.540 30.941 30.300 0.167 0.000 1.141 11 R HN 0.766 nan 8.270 nan 0.000 0.571 12 D N 0.213 120.686 120.400 0.121 0.000 2.538 12 D HA 0.073 4.690 4.640 -0.038 0.000 0.231 12 D C -0.342 176.035 176.300 0.129 0.000 1.229 12 D CA -0.266 53.790 54.000 0.094 0.000 0.828 12 D CB 0.447 41.273 40.800 0.042 0.000 1.035 12 D HN 0.297 nan 8.370 nan 0.000 0.495 13 V N -1.788 118.235 119.914 0.182 0.000 3.051 13 V HA 0.525 4.622 4.120 -0.038 0.000 0.306 13 V C -2.170 174.021 176.094 0.162 0.000 1.083 13 V CA -1.602 60.775 62.300 0.128 0.000 1.104 13 V CB 0.289 32.156 31.823 0.073 0.000 1.027 13 V HN -0.033 nan 8.190 nan 0.000 0.483 14 P HA 0.238 nan 4.420 nan 0.000 0.269 14 P C 0.629 177.962 177.300 0.054 0.000 1.209 14 P CA 0.468 63.617 63.100 0.082 0.000 0.776 14 P CB 0.729 32.449 31.700 0.034 0.000 0.876 15 A N 2.292 125.166 122.820 0.091 0.000 1.972 15 A HA -0.256 4.041 4.320 -0.038 0.000 0.219 15 A C 2.155 179.670 177.584 -0.117 0.000 1.169 15 A CA 1.755 53.786 52.037 -0.009 0.000 0.635 15 A CB -1.164 17.892 19.000 0.094 0.000 0.810 15 A HN 0.545 nan 8.150 nan 0.000 0.446 16 Q N 0.005 119.768 119.800 -0.063 0.000 2.135 16 Q HA -0.258 4.060 4.340 -0.038 0.000 0.204 16 Q C 2.104 178.040 176.000 -0.105 0.000 0.981 16 Q CA 2.422 58.182 55.803 -0.073 0.000 0.856 16 Q CB -0.435 28.281 28.738 -0.036 0.000 0.902 16 Q HN 0.801 nan 8.270 nan 0.000 0.425 17 Q N -0.853 118.884 119.800 -0.104 0.000 2.079 17 Q HA -0.131 4.186 4.340 -0.038 0.000 0.200 17 Q C 1.752 177.639 176.000 -0.189 0.000 0.974 17 Q CA 1.405 57.142 55.803 -0.111 0.000 0.840 17 Q CB -0.075 28.621 28.738 -0.069 0.000 0.898 17 Q HN 0.444 nan 8.270 nan 0.000 0.430 18 I N 0.489 120.876 120.570 -0.307 0.000 2.163 18 I HA -0.243 3.905 4.170 -0.038 0.000 0.243 18 I C 2.398 178.234 176.117 -0.468 0.000 1.085 18 I CA 1.000 62.021 61.300 -0.465 0.000 1.347 18 I CB -1.274 36.272 38.000 -0.756 0.000 1.044 18 I HN 0.160 nan 8.210 nan 0.000 0.408 19 V N 1.632 121.345 119.914 -0.334 0.000 2.392 19 V HA -0.270 3.827 4.120 -0.038 0.000 0.249 19 V C 2.292 178.249 176.094 -0.227 0.000 1.059 19 V CA 1.739 63.880 62.300 -0.266 0.000 1.051 19 V CB -0.892 30.833 31.823 -0.164 0.000 0.658 19 V HN 0.415 nan 8.190 nan 0.000 0.455 20 N N 0.333 118.925 118.700 -0.181 0.000 2.104 20 N HA -0.177 4.540 4.740 -0.038 0.000 0.190 20 N C 1.842 177.267 175.510 -0.141 0.000 1.024 20 N CA 1.597 54.567 53.050 -0.133 0.000 0.853 20 N CB -0.293 38.138 38.487 -0.093 0.000 1.008 20 N HN 0.612 nan 8.380 nan 0.000 0.424 21 E N 0.196 120.289 120.200 -0.179 0.000 2.150 21 E HA -0.033 4.294 4.350 -0.038 0.000 0.193 21 E C 1.942 178.431 176.600 -0.185 0.000 0.985 21 E CA 0.573 56.907 56.400 -0.110 0.000 0.814 21 E CB -0.101 29.599 29.700 0.000 0.000 0.752 21 E HN 0.346 nan 8.360 nan 0.000 0.466 22 M N 0.224 119.522 119.600 -0.502 0.000 2.106 22 M HA -0.262 4.195 4.480 -0.038 0.000 0.259 22 M C 1.770 178.006 176.300 -0.107 0.000 1.068 22 M CA 1.646 56.698 55.300 -0.414 0.000 1.100 22 M CB -0.156 32.173 32.600 -0.452 0.000 1.351 22 M HN 0.049 nan 8.290 nan 0.000 0.404 23 K N -1.399 118.933 120.400 -0.113 0.000 10.062 23 K HA -0.236 4.062 4.320 -0.038 0.000 0.515 23 K C -0.127 176.437 176.600 -0.061 0.000 0.373 23 K CA 1.707 57.950 56.287 -0.075 0.000 1.953 23 K CB -0.848 31.624 32.500 -0.047 0.000 0.729 23 K HN 0.292 nan 8.250 nan 0.000 1.124 24 V N -0.205 119.715 119.914 0.010 0.000 3.023 24 V HA 0.675 4.772 4.120 -0.038 0.000 0.294 24 V C -0.769 175.519 176.094 0.324 0.000 1.324 24 V CA 0.199 62.548 62.300 0.082 0.000 0.979 24 V CB 1.683 33.428 31.823 -0.129 0.000 1.093 24 V HN 0.660 nan 8.190 nan 0.000 0.434 25 G N 3.402 112.490 108.800 0.481 0.000 2.714 25 G HA2 0.725 4.663 3.960 -0.038 0.000 0.292 25 G HA3 0.725 4.663 3.960 -0.038 0.000 0.292 25 G C -2.268 172.955 174.900 0.539 0.000 1.308 25 G CA -0.760 44.631 45.100 0.485 0.000 0.964 25 G HN 1.224 nan 8.290 nan 0.000 0.484 26 W N 0.821 122.121 121.300 -0.000 0.000 2.957 26 W HA 0.491 5.129 4.660 -0.037 0.000 0.336 26 W C -0.886 175.553 176.519 -0.134 0.000 1.087 26 W CA -0.814 56.380 57.345 -0.252 0.000 1.235 26 W CB 1.645 30.622 29.460 -0.804 0.000 1.399 26 W HN 0.373 nan 8.180 nan 0.000 0.480 27 N N 4.850 123.175 118.700 -0.626 0.000 2.472 27 N HA 0.166 4.883 4.740 -0.038 0.000 0.277 27 N C -0.758 173.963 175.510 -1.314 0.000 1.081 27 N CA -0.427 52.209 53.050 -0.690 0.000 0.973 27 N CB 1.693 39.860 38.487 -0.534 0.000 1.105 27 N HN 0.523 nan 8.380 nan 0.000 0.470 28 L N 3.123 123.900 121.223 -0.743 0.000 2.391 28 L HA 0.263 4.580 4.340 -0.038 0.000 0.249 28 L C 0.766 177.286 176.870 -0.584 0.000 1.308 28 L CA -0.156 54.330 54.840 -0.589 0.000 1.209 28 L CB -0.616 41.362 42.059 -0.134 0.000 1.401 28 L HN 0.467 nan 8.230 nan 0.000 0.416 29 G N 1.185 109.420 108.800 -0.941 0.000 2.507 29 G HA2 0.175 4.112 3.960 -0.038 0.000 0.271 29 G HA3 0.175 4.112 3.960 -0.038 0.000 0.271 29 G C 0.273 174.964 174.900 -0.349 0.000 1.189 29 G CA -0.512 43.959 45.100 -1.049 0.000 0.859 29 G HN 0.588 nan 8.290 nan 0.000 0.542 30 N N -0.793 117.945 118.700 0.064 0.000 2.721 30 N HA -0.157 4.561 4.740 -0.038 0.000 0.249 30 N C 0.835 176.425 175.510 0.133 0.000 1.072 30 N CA 1.465 54.717 53.050 0.336 0.000 0.710 30 N CB -0.938 37.800 38.487 0.417 0.000 0.993 30 N HN 0.567 nan 8.380 nan 0.000 0.547 31 T N -1.713 112.832 114.554 -0.015 0.000 2.964 31 T HA 0.242 4.569 4.350 -0.038 0.000 0.161 31 T C 1.599 176.259 174.700 -0.066 0.000 0.859 31 T CA -0.128 61.943 62.100 -0.048 0.000 1.015 31 T CB 0.089 68.912 68.868 -0.075 0.000 2.138 31 T HN -0.056 nan 8.240 nan 0.000 0.367 32 M N 2.998 122.533 119.600 -0.109 0.000 2.557 32 M HA 0.041 4.498 4.480 -0.038 0.000 0.259 32 M C 1.376 177.675 176.300 -0.001 0.000 1.086 32 M CA 1.009 56.262 55.300 -0.078 0.000 1.096 32 M CB -1.126 31.262 32.600 -0.353 0.000 1.424 32 M HN 0.483 nan 8.290 nan 0.000 0.488 33 D N 0.201 120.532 120.400 -0.117 0.000 2.347 33 D HA 0.076 4.694 4.640 -0.038 0.000 0.213 33 D C 0.524 176.723 176.300 -0.170 0.000 0.985 33 D CA 0.128 54.051 54.000 -0.129 0.000 0.879 33 D CB -0.228 40.364 40.800 -0.347 0.000 0.919 33 D HN 0.149 nan 8.370 nan 0.000 0.526 34 A N 1.488 124.064 122.820 -0.407 0.000 2.488 34 A HA 0.283 4.580 4.320 -0.038 0.000 0.249 34 A C 0.518 177.492 177.584 -1.017 0.000 1.083 34 A CA -0.456 50.811 52.037 -1.284 0.000 0.768 34 A CB 0.122 18.489 19.000 -1.054 0.000 1.017 34 A HN 0.100 nan 8.150 nan 0.000 0.496 35 I N 2.000 121.861 120.570 -1.183 0.000 2.668 35 I HA 0.251 4.399 4.170 -0.038 0.000 0.285 35 I C 1.499 177.393 176.117 -0.372 0.000 1.168 35 I CA 1.790 62.836 61.300 -0.423 0.000 1.424 35 I CB -0.435 37.552 38.000 -0.021 0.000 1.377 35 I HN 1.132 nan 8.210 nan 0.000 0.560 36 G N 3.941 112.568 108.800 -0.289 0.000 2.157 36 G HA2 0.083 4.020 3.960 -0.038 0.000 0.239 36 G HA3 0.083 4.020 3.960 -0.038 0.000 0.239 36 G C 0.544 175.343 174.900 -0.169 0.000 0.982 36 G CA 0.194 45.169 45.100 -0.209 0.000 0.650 36 G HN 1.696 nan 8.290 nan 0.000 0.527 37 G N -1.055 107.637 108.800 -0.179 0.000 2.541 37 G HA2 0.278 4.215 3.960 -0.038 0.000 0.686 37 G HA3 0.278 4.215 3.960 -0.038 0.000 0.686 37 G C 0.276 175.202 174.900 0.043 0.000 1.286 37 G CA 0.656 45.755 45.100 -0.001 0.000 0.894 37 G HN 1.127 nan 8.290 nan 0.000 0.575 38 E N -1.029 119.287 120.200 0.193 0.000 2.130 38 E HA -0.172 4.155 4.350 -0.038 0.000 0.196 38 E C 2.222 178.845 176.600 0.038 0.000 0.998 38 E CA 2.455 58.916 56.400 0.101 0.000 0.806 38 E CB -0.121 29.622 29.700 0.072 0.000 0.738 38 E HN 0.926 nan 8.360 nan 0.000 0.459 39 T N -2.259 112.322 114.554 0.045 0.000 3.092 39 T HA 0.125 4.452 4.350 -0.038 0.000 0.258 39 T C 1.063 175.801 174.700 0.063 0.000 1.031 39 T CA 0.060 62.191 62.100 0.052 0.000 0.925 39 T CB 0.029 68.928 68.868 0.052 0.000 1.036 39 T HN -0.001 nan 8.240 nan 0.000 0.544 40 N N 0.349 119.064 118.700 0.025 0.000 2.396 40 N HA -0.014 4.703 4.740 -0.038 0.000 0.180 40 N C 0.056 175.731 175.510 0.275 0.000 1.028 40 N CA 0.670 53.759 53.050 0.065 0.000 0.893 40 N CB -0.177 38.284 38.487 -0.043 0.000 0.967 40 N HN 0.521 nan 8.380 nan 0.000 0.440 41 W N -0.146 121.168 121.300 0.023 0.000 3.067 41 W HA 0.528 5.165 4.660 -0.039 0.000 0.417 41 W C 1.176 177.685 176.519 -0.016 0.000 1.029 41 W CA -0.071 57.276 57.345 0.004 0.000 1.992 41 W CB -0.540 28.938 29.460 0.029 0.000 1.122 41 W HN 0.143 nan 8.180 nan 0.000 0.681 42 G N 0.826 109.736 108.800 0.183 0.000 2.157 42 G HA2 -0.267 3.671 3.960 -0.038 0.000 0.239 42 G HA3 -0.267 3.671 3.960 -0.038 0.000 0.239 42 G C 0.326 175.275 174.900 0.081 0.000 0.982 42 G CA -0.402 44.754 45.100 0.094 0.000 0.650 42 G HN 0.166 nan 8.290 nan 0.000 0.527 43 N N 1.454 120.212 118.700 0.097 0.000 2.508 43 N HA 0.513 5.231 4.740 -0.038 0.000 0.285 43 N C -2.297 173.246 175.510 0.056 0.000 1.144 43 N CA -1.017 52.077 53.050 0.073 0.000 0.978 43 N CB 1.355 39.888 38.487 0.076 0.000 1.180 43 N HN 0.101 nan 8.380 nan 0.000 0.484 44 P HA 0.093 nan 4.420 nan 0.000 0.273 44 P C -0.021 177.304 177.300 0.041 0.000 1.250 44 P CA -0.470 62.650 63.100 0.033 0.000 0.793 44 P CB 0.485 32.195 31.700 0.016 0.000 1.011 45 M N 1.049 120.672 119.600 0.039 0.000 2.252 45 M HA 0.054 4.511 4.480 -0.038 0.000 0.348 45 M C -0.358 175.977 176.300 0.059 0.000 1.334 45 M CA 0.930 56.259 55.300 0.047 0.000 1.071 45 M CB -0.536 32.091 32.600 0.045 0.000 1.763 45 M HN 0.227 nan 8.290 nan 0.000 0.452 46 T N 4.349 118.952 114.554 0.082 0.000 2.916 46 T HA 0.384 4.712 4.350 -0.038 0.000 0.303 46 T C 0.162 174.946 174.700 0.140 0.000 1.025 46 T CA -0.064 62.109 62.100 0.122 0.000 1.142 46 T CB -0.145 68.821 68.868 0.163 0.000 0.947 46 T HN 0.805 nan 8.240 nan 0.000 0.544 47 T N -0.590 113.955 114.554 -0.016 0.000 2.924 47 T HA 0.337 4.664 4.350 -0.038 0.000 0.291 47 T C 0.974 175.273 174.700 -0.669 0.000 1.045 47 T CA -0.883 61.066 62.100 -0.253 0.000 1.015 47 T CB 1.439 70.227 68.868 -0.132 0.000 1.103 47 T HN 0.588 nan 8.240 nan 0.000 0.496 48 H N 1.259 119.626 119.070 -1.172 0.000 2.422 48 H HA -0.053 4.481 4.556 -0.037 0.000 0.298 48 H C 2.192 177.277 175.328 -0.405 0.000 1.098 48 H CA 2.182 57.648 56.048 -0.970 0.000 1.315 48 H CB -0.452 28.937 29.762 -0.621 0.000 1.382 48 H HN 0.812 nan 8.280 nan 0.000 0.523 49 A N 0.478 123.233 122.820 -0.108 0.000 1.930 49 A HA -0.138 4.160 4.320 -0.038 0.000 0.217 49 A C 2.750 180.301 177.584 -0.055 0.000 1.175 49 A CA 1.322 53.328 52.037 -0.051 0.000 0.627 49 A CB -0.581 18.387 19.000 -0.054 0.000 0.815 49 A HN 0.393 nan 8.150 nan 0.000 0.443 50 M N -0.350 119.205 119.600 -0.074 0.000 2.065 50 M HA -0.171 4.286 4.480 -0.038 0.000 0.259 50 M C 1.887 178.022 176.300 -0.276 0.000 1.069 50 M CA 1.520 56.792 55.300 -0.046 0.000 1.110 50 M CB -0.497 32.117 32.600 0.023 0.000 1.328 50 M HN 0.316 nan 8.290 nan 0.000 0.405 51 I N 0.523 120.949 120.570 -0.240 0.000 2.286 51 I HA -0.245 3.902 4.170 -0.038 0.000 0.248 51 I C 1.889 177.885 176.117 -0.201 0.000 1.115 51 I CA 1.353 62.497 61.300 -0.261 0.000 1.392 51 I CB -1.935 35.967 38.000 -0.162 0.000 1.065 51 I HN 0.331 nan 8.210 nan 0.000 0.418 52 N N 1.550 120.194 118.700 -0.094 0.000 2.094 52 N HA -0.189 4.528 4.740 -0.038 0.000 0.191 52 N C 1.739 177.210 175.510 -0.064 0.000 1.023 52 N CA 1.173 54.209 53.050 -0.024 0.000 0.857 52 N CB -0.288 38.217 38.487 0.030 0.000 1.013 52 N HN 0.314 nan 8.380 nan 0.000 0.426 53 K N 0.667 120.992 120.400 -0.125 0.000 2.057 53 K HA -0.018 4.279 4.320 -0.038 0.000 0.207 53 K C 1.967 178.477 176.600 -0.150 0.000 1.049 53 K CA 0.491 56.714 56.287 -0.106 0.000 0.931 53 K CB -0.409 32.016 32.500 -0.125 0.000 0.714 53 K HN 0.200 nan 8.250 nan 0.000 0.440 54 I N 1.526 121.817 120.570 -0.464 0.000 2.127 54 I HA -0.273 3.874 4.170 -0.038 0.000 0.241 54 I C 2.383 178.521 176.117 0.034 0.000 1.075 54 I CA 1.312 62.380 61.300 -0.386 0.000 1.334 54 I CB -1.103 36.426 38.000 -0.784 0.000 1.040 54 I HN 0.112 nan 8.210 nan 0.000 0.405 55 K N 1.606 121.997 120.400 -0.015 0.000 2.044 55 K HA -0.220 4.078 4.320 -0.038 0.000 0.210 55 K C 1.980 178.616 176.600 0.060 0.000 1.049 55 K CA 1.772 58.093 56.287 0.057 0.000 0.927 55 K CB -0.313 32.206 32.500 0.032 0.000 0.713 55 K HN 0.328 nan 8.250 nan 0.000 0.443 56 E N -0.660 119.569 120.200 0.049 0.000 2.110 56 E HA -0.145 4.182 4.350 -0.038 0.000 0.193 56 E C 1.800 178.422 176.600 0.036 0.000 0.988 56 E CA 1.108 57.536 56.400 0.047 0.000 0.804 56 E CB -0.192 29.545 29.700 0.063 0.000 0.745 56 E HN 0.480 nan 8.360 nan 0.000 0.458 57 A N -0.172 122.697 122.820 0.082 0.000 2.121 57 A HA 0.066 4.363 4.320 -0.038 0.000 0.218 57 A C 1.836 179.295 177.584 -0.209 0.000 1.154 57 A CA 1.343 53.346 52.037 -0.057 0.000 0.679 57 A CB -0.225 18.744 19.000 -0.052 0.000 0.795 57 A HN 0.397 nan 8.150 nan 0.000 0.458 58 G N -3.018 105.702 108.800 -0.133 0.000 2.205 58 G HA2 -0.121 3.816 3.960 -0.038 0.000 0.180 58 G HA3 -0.121 3.816 3.960 -0.038 0.000 0.180 58 G C -0.058 174.699 174.900 -0.237 0.000 1.004 58 G CA -0.259 44.710 45.100 -0.219 0.000 0.670 58 G HN 0.255 nan 8.290 nan 0.000 0.496 59 F N 0.938 120.878 119.950 -0.018 0.000 2.443 59 F HA 0.554 5.059 4.527 -0.038 0.000 0.353 59 F C 1.219 177.050 175.800 0.052 0.000 1.101 59 F CA -0.059 57.967 58.000 0.042 0.000 1.226 59 F CB 1.305 40.362 39.000 0.095 0.000 1.140 59 F HN 0.040 nan 8.300 nan 0.000 0.557 60 N N -0.044 118.808 118.700 0.253 0.000 2.171 60 N HA 0.092 4.810 4.740 -0.038 0.000 0.212 60 N C -0.769 174.902 175.510 0.269 0.000 1.184 60 N CA 0.261 53.443 53.050 0.219 0.000 0.888 60 N CB 0.578 39.173 38.487 0.180 0.000 1.038 60 N HN 0.516 nan 8.380 nan 0.000 0.517 61 T N 0.530 115.245 114.554 0.269 0.000 2.848 61 T HA 0.410 4.737 4.350 -0.038 0.000 0.285 61 T C -1.337 173.490 174.700 0.212 0.000 0.995 61 T CA -0.513 61.731 62.100 0.241 0.000 0.970 61 T CB 1.902 70.881 68.868 0.184 0.000 0.976 61 T HN 0.009 nan 8.240 nan 0.000 0.441 62 L N 3.732 125.042 121.223 0.144 0.000 2.276 62 L HA 0.580 4.898 4.340 -0.038 0.000 0.286 62 L C 0.138 177.050 176.870 0.070 0.000 1.024 62 L CA -0.553 54.355 54.840 0.114 0.000 0.826 62 L CB 0.701 42.782 42.059 0.036 0.000 1.211 62 L HN 0.533 nan 8.230 nan 0.000 0.422 63 R N 4.501 125.042 120.500 0.069 0.000 2.265 63 R HA 0.455 4.772 4.340 -0.038 0.000 0.314 63 R C -1.136 175.154 176.300 -0.017 0.000 1.053 63 R CA -0.585 55.541 56.100 0.043 0.000 0.931 63 R CB 0.769 31.109 30.300 0.068 0.000 1.024 63 R HN 0.684 nan 8.270 nan 0.000 0.457 64 L N 8.094 129.305 121.223 -0.019 0.000 2.435 64 L HA 0.477 4.795 4.340 -0.038 0.000 0.253 64 L C -2.438 174.397 176.870 -0.059 0.000 1.087 64 L CA -2.472 52.322 54.840 -0.076 0.000 0.950 64 L CB 1.241 43.233 42.059 -0.113 0.000 1.304 64 L HN 0.555 nan 8.230 nan 0.000 0.453 65 P HA 0.187 nan 4.420 nan 0.000 0.276 65 P C -1.050 176.150 177.300 -0.167 0.000 1.230 65 P CA -0.020 63.026 63.100 -0.091 0.000 0.776 65 P CB 1.684 33.195 31.700 -0.316 0.000 0.888 66 V N 3.462 123.323 119.914 -0.089 0.000 2.577 66 V HA 0.272 4.369 4.120 -0.038 0.000 0.303 66 V C 0.275 176.240 176.094 -0.215 0.000 1.042 66 V CA -0.372 61.760 62.300 -0.280 0.000 0.872 66 V CB 2.054 33.490 31.823 -0.645 0.000 0.998 66 V HN 0.461 nan 8.190 nan 0.000 0.423 67 T N 4.511 119.002 114.554 -0.106 0.000 2.728 67 T HA 0.210 4.538 4.350 -0.038 0.000 0.296 67 T C 0.299 175.003 174.700 0.007 0.000 0.940 67 T CA 0.095 62.222 62.100 0.045 0.000 1.013 67 T CB 0.540 69.475 68.868 0.111 0.000 0.912 67 T HN 0.741 nan 8.240 nan 0.000 0.484 68 W N 0.859 122.318 121.300 0.266 0.000 2.704 68 W HA 0.175 4.813 4.660 -0.037 0.000 0.266 68 W C 0.952 177.519 176.519 0.079 0.000 1.266 68 W CA -0.527 56.949 57.345 0.218 0.000 1.377 68 W CB -0.043 29.498 29.460 0.136 0.000 1.082 68 W HN 0.497 nan 8.180 nan 0.000 0.608 69 D N -0.105 120.497 120.400 0.337 0.000 2.493 69 D HA 0.255 4.872 4.640 -0.038 0.000 0.240 69 D C 1.383 177.620 176.300 -0.105 0.000 1.142 69 D CA 2.142 56.243 54.000 0.169 0.000 0.872 69 D CB 0.737 41.744 40.800 0.345 0.000 1.173 69 D HN 0.269 nan 8.370 nan 0.000 0.467 70 G N 3.634 112.308 108.800 -0.210 0.000 2.234 70 G HA2 -0.241 3.696 3.960 -0.038 0.000 0.235 70 G HA3 -0.241 3.696 3.960 -0.038 0.000 0.235 70 G C 0.822 175.306 174.900 -0.693 0.000 0.997 70 G CA 0.244 45.068 45.100 -0.459 0.000 0.623 70 G HN 0.667 nan 8.290 nan 0.000 0.514 71 H N -0.093 118.821 119.070 -0.259 0.000 2.674 71 H HA 0.399 4.932 4.556 -0.038 0.000 0.274 71 H C 1.214 176.496 175.328 -0.076 0.000 1.121 71 H CA 0.808 56.688 56.048 -0.279 0.000 1.132 71 H CB 0.149 29.525 29.762 -0.643 0.000 1.606 71 H HN 0.726 nan 8.280 nan 0.000 0.558 72 M N -1.086 118.516 119.600 0.005 0.000 2.572 72 M HA 0.692 5.149 4.480 -0.038 0.000 0.299 72 M C 0.035 176.320 176.300 -0.025 0.000 1.205 72 M CA -1.078 54.231 55.300 0.016 0.000 0.876 72 M CB 2.377 34.980 32.600 0.005 0.000 1.728 72 M HN -0.062 nan 8.290 nan 0.000 0.458 73 G N 0.779 109.561 108.800 -0.029 0.000 2.516 73 G HA2 0.648 4.585 3.960 -0.038 0.000 0.276 73 G HA3 0.648 4.585 3.960 -0.038 0.000 0.276 73 G C -0.465 174.356 174.900 -0.132 0.000 1.390 73 G CA -0.382 44.674 45.100 -0.073 0.000 1.050 73 G HN 1.048 nan 8.290 nan 0.000 0.519 74 A N -1.124 121.571 122.820 -0.208 0.000 2.246 74 A HA 0.747 5.044 4.320 -0.038 0.000 0.291 74 A C 0.938 178.081 177.584 -0.735 0.000 1.103 74 A CA 0.261 52.093 52.037 -0.342 0.000 0.844 74 A CB 0.044 18.914 19.000 -0.217 0.000 1.136 74 A HN 1.834 nan 8.150 nan 0.000 0.500 75 A N 0.129 122.360 122.820 -0.983 0.000 2.507 75 A HA 0.438 4.736 4.320 -0.038 0.000 0.235 75 A C -1.211 176.093 177.584 -0.467 0.000 1.070 75 A CA -0.207 51.215 52.037 -1.026 0.000 0.768 75 A CB -0.590 18.106 19.000 -0.507 0.000 1.011 75 A HN 0.617 nan 8.150 nan 0.000 0.502 76 P HA 0.062 nan 4.420 nan 0.000 0.235 76 P C 0.694 177.865 177.300 -0.216 0.000 1.177 76 P CA 0.644 63.596 63.100 -0.248 0.000 0.785 76 P CB 0.374 32.019 31.700 -0.092 0.000 0.885 77 E N -1.046 119.014 120.200 -0.233 0.000 2.250 77 E HA -0.007 4.320 4.350 -0.038 0.000 0.192 77 E C 0.060 176.668 176.600 0.014 0.000 0.986 77 E CA 0.071 56.428 56.400 -0.072 0.000 0.849 77 E CB -0.552 29.108 29.700 -0.066 0.000 0.797 77 E HN 0.286 nan 8.360 nan 0.000 0.482 78 Y N 0.913 121.142 120.300 -0.118 0.000 3.108 78 Y HA -0.230 4.297 4.550 -0.038 0.000 0.208 78 Y C 0.030 175.850 175.900 -0.133 0.000 1.245 78 Y CA 0.677 58.679 58.100 -0.163 0.000 1.171 78 Y CB -2.613 35.695 38.460 -0.253 0.000 1.331 78 Y HN -0.208 nan 8.280 nan 0.000 0.534 79 T N 1.836 116.386 114.554 -0.006 0.000 2.829 79 T HA 0.285 4.612 4.350 -0.038 0.000 0.293 79 T C 0.848 175.565 174.700 0.028 0.000 0.970 79 T CA -0.164 61.938 62.100 0.003 0.000 1.168 79 T CB 0.388 69.250 68.868 -0.009 0.000 0.911 79 T HN 0.233 nan 8.240 nan 0.000 0.535 80 I N 3.055 123.653 120.570 0.048 0.000 2.441 80 I HA 0.098 4.245 4.170 -0.038 0.000 0.287 80 I C 0.924 177.134 176.117 0.155 0.000 1.049 80 I CA -0.542 60.834 61.300 0.127 0.000 1.381 80 I CB 0.780 38.874 38.000 0.157 0.000 1.409 80 I HN 0.621 nan 8.210 nan 0.000 0.523 81 D N 4.367 124.883 120.400 0.194 0.000 2.487 81 D HA -0.113 4.504 4.640 -0.038 0.000 0.243 81 D C 1.002 177.428 176.300 0.211 0.000 1.154 81 D CA 0.230 54.339 54.000 0.182 0.000 0.876 81 D CB 0.911 41.828 40.800 0.195 0.000 1.161 81 D HN 0.493 nan 8.370 nan 0.000 0.478 82 Q N 2.206 122.088 119.800 0.137 0.000 2.119 82 Q HA -0.148 4.170 4.340 -0.038 0.000 0.201 82 Q C 1.589 177.654 176.000 0.108 0.000 0.972 82 Q CA 1.942 57.810 55.803 0.109 0.000 0.847 82 Q CB -0.151 28.626 28.738 0.066 0.000 0.903 82 Q HN 0.655 nan 8.270 nan 0.000 0.433 83 T N 0.142 114.766 114.554 0.117 0.000 2.746 83 T HA -0.185 4.142 4.350 -0.038 0.000 0.267 83 T C 1.113 175.882 174.700 0.115 0.000 1.039 83 T CA 1.248 63.408 62.100 0.100 0.000 1.142 83 T CB -0.590 68.343 68.868 0.108 0.000 0.866 83 T HN 0.516 nan 8.240 nan 0.000 0.444 84 W N 1.319 122.591 121.300 -0.045 0.000 2.335 84 W HA -0.226 4.411 4.660 -0.039 0.000 0.311 84 W C 2.252 178.733 176.519 -0.062 0.000 1.213 84 W CA 1.481 58.738 57.345 -0.146 0.000 1.274 84 W CB -0.422 28.883 29.460 -0.258 0.000 1.148 84 W HN 0.223 nan 8.180 nan 0.000 0.498 85 M N 1.895 121.581 119.600 0.144 0.000 2.065 85 M HA -0.235 4.222 4.480 -0.038 0.000 0.259 85 M C 1.910 178.197 176.300 -0.021 0.000 1.069 85 M CA 1.983 57.370 55.300 0.144 0.000 1.110 85 M CB -0.736 31.981 32.600 0.195 0.000 1.328 85 M HN -0.330 nan 8.290 nan 0.000 0.405 86 K N -0.496 119.879 120.400 -0.042 0.000 2.211 86 K HA -0.117 4.181 4.320 -0.038 0.000 0.203 86 K C 2.159 178.685 176.600 -0.124 0.000 1.050 86 K CA 1.046 57.288 56.287 -0.075 0.000 0.945 86 K CB -0.506 31.973 32.500 -0.035 0.000 0.732 86 K HN 0.301 nan 8.250 nan 0.000 0.451 87 R N 1.228 121.612 120.500 -0.194 0.000 2.073 87 R HA -0.032 4.286 4.340 -0.038 0.000 0.229 87 R C 2.018 178.099 176.300 -0.365 0.000 1.120 87 R CA 1.057 56.993 56.100 -0.274 0.000 0.967 87 R CB -0.779 29.325 30.300 -0.326 0.000 0.862 87 R HN -0.096 nan 8.270 nan 0.000 0.436 88 V N 1.197 120.842 119.914 -0.449 0.000 2.282 88 V HA -0.265 3.832 4.120 -0.038 0.000 0.249 88 V C 2.349 178.391 176.094 -0.086 0.000 1.057 88 V CA 2.374 64.473 62.300 -0.336 0.000 1.032 88 V CB -0.613 31.059 31.823 -0.252 0.000 0.645 88 V HN 0.533 nan 8.190 nan 0.000 0.447 89 E N -0.086 120.136 120.200 0.038 0.000 2.077 89 E HA -0.293 4.035 4.350 -0.038 0.000 0.193 89 E C 2.266 178.829 176.600 -0.061 0.000 0.989 89 E CA 1.624 58.075 56.400 0.085 0.000 0.800 89 E CB -0.125 29.496 29.700 -0.132 0.000 0.746 89 E HN 0.713 nan 8.360 nan 0.000 0.452 90 E N 0.178 120.274 120.200 -0.173 0.000 2.085 90 E HA -0.204 4.123 4.350 -0.038 0.000 0.194 90 E C 2.102 178.268 176.600 -0.723 0.000 0.994 90 E CA 1.432 57.650 56.400 -0.304 0.000 0.801 90 E CB -0.069 29.476 29.700 -0.258 0.000 0.743 90 E HN 0.367 nan 8.360 nan 0.000 0.453 91 I N 0.509 120.657 120.570 -0.703 0.000 2.315 91 I HA -0.223 3.924 4.170 -0.038 0.000 0.248 91 I C 2.494 178.280 176.117 -0.552 0.000 1.117 91 I CA 0.793 61.579 61.300 -0.856 0.000 1.404 91 I CB -0.274 37.469 38.000 -0.429 0.000 1.071 91 I HN 0.167 nan 8.210 nan 0.000 0.419 92 A N 0.973 123.562 122.820 -0.386 0.000 1.908 92 A HA -0.228 4.070 4.320 -0.038 0.000 0.218 92 A C 2.067 179.331 177.584 -0.532 0.000 1.181 92 A CA 1.845 53.607 52.037 -0.457 0.000 0.627 92 A CB -0.716 18.109 19.000 -0.292 0.000 0.818 92 A HN 0.430 nan 8.150 nan 0.000 0.445 93 N N -1.131 117.456 118.700 -0.188 0.000 2.381 93 N HA -0.141 4.577 4.740 -0.038 0.000 0.182 93 N C 1.386 176.889 175.510 -0.011 0.000 1.025 93 N CA 1.187 54.275 53.050 0.063 0.000 0.888 93 N CB -0.367 38.228 38.487 0.179 0.000 0.965 93 N HN 0.566 nan 8.380 nan 0.000 0.438 94 Y N 1.310 121.449 120.300 -0.268 0.000 2.165 94 Y HA -0.110 4.417 4.550 -0.037 0.000 0.286 94 Y C 2.477 178.113 175.900 -0.440 0.000 1.155 94 Y CA 0.474 58.216 58.100 -0.597 0.000 1.164 94 Y CB -0.996 37.163 38.460 -0.502 0.000 0.978 94 Y HN 0.030 nan 8.280 nan 0.000 0.513 95 A N -0.726 121.983 122.820 -0.185 0.000 1.898 95 A HA -0.059 4.238 4.320 -0.038 0.000 0.214 95 A C 1.945 179.462 177.584 -0.110 0.000 1.183 95 A CA 0.898 52.821 52.037 -0.191 0.000 0.622 95 A CB -1.089 17.737 19.000 -0.290 0.000 0.824 95 A HN 0.279 nan 8.150 nan 0.000 0.444 96 F N 1.099 121.032 119.950 -0.029 0.000 2.171 96 F HA -0.125 4.379 4.527 -0.038 0.000 0.300 96 F C 1.821 177.601 175.800 -0.033 0.000 1.090 96 F CA 1.177 59.144 58.000 -0.056 0.000 1.293 96 F CB -0.775 38.180 39.000 -0.074 0.000 1.013 96 F HN 0.203 nan 8.300 nan 0.000 0.486 97 D N -0.376 120.137 120.400 0.187 0.000 2.263 97 D HA -0.143 4.475 4.640 -0.038 0.000 0.208 97 D C 1.422 177.807 176.300 0.141 0.000 0.971 97 D CA 0.916 55.028 54.000 0.187 0.000 0.867 97 D CB -0.406 40.597 40.800 0.338 0.000 0.929 97 D HN 0.289 nan 8.370 nan 0.000 0.492 98 N N 0.997 119.758 118.700 0.102 0.000 2.268 98 N HA -0.047 4.670 4.740 -0.038 0.000 0.204 98 N C -0.610 174.937 175.510 0.062 0.000 1.124 98 N CA 0.138 53.234 53.050 0.077 0.000 0.838 98 N CB 0.623 39.141 38.487 0.053 0.000 0.994 98 N HN -0.019 nan 8.380 nan 0.000 0.489 99 D N 0.653 121.086 120.400 0.055 0.000 2.772 99 D HA -0.174 4.444 4.640 -0.038 0.000 0.233 99 D C -0.005 176.331 176.300 0.061 0.000 1.143 99 D CA 0.912 54.917 54.000 0.008 0.000 0.700 99 D CB -1.277 39.520 40.800 -0.004 0.000 1.076 99 D HN 0.399 nan 8.370 nan 0.000 0.430 100 M N -0.890 118.778 119.600 0.112 0.000 2.613 100 M HA 0.436 4.893 4.480 -0.038 0.000 0.301 100 M C 0.369 176.814 176.300 0.242 0.000 1.205 100 M CA -0.748 54.660 55.300 0.179 0.000 0.950 100 M CB 0.962 33.633 32.600 0.118 0.000 1.585 100 M HN -0.134 nan 8.290 nan 0.000 0.490 101 Y N -0.037 120.410 120.300 0.245 0.000 2.301 101 Y HA 0.493 5.021 4.550 -0.038 0.000 0.325 101 Y C -0.161 175.793 175.900 0.090 0.000 1.203 101 Y CA -0.442 57.787 58.100 0.215 0.000 1.255 101 Y CB 1.027 39.534 38.460 0.078 0.000 1.232 101 Y HN 0.223 nan 8.280 nan 0.000 0.501 102 V N 4.666 124.711 119.914 0.218 0.000 2.709 102 V HA 0.420 4.518 4.120 -0.038 0.000 0.308 102 V C -0.549 175.594 176.094 0.083 0.000 1.062 102 V CA -1.008 61.296 62.300 0.007 0.000 0.901 102 V CB 1.955 33.569 31.823 -0.348 0.000 1.003 102 V HN 0.527 nan 8.190 nan 0.000 0.425 103 I N 5.276 125.887 120.570 0.069 0.000 2.378 103 I HA 0.516 4.664 4.170 -0.038 0.000 0.291 103 I C -0.645 175.540 176.117 0.114 0.000 0.992 103 I CA -0.306 61.061 61.300 0.111 0.000 1.154 103 I CB 1.649 39.726 38.000 0.128 0.000 1.315 103 I HN 0.394 nan 8.210 nan 0.000 0.448 104 I N 6.638 127.329 120.570 0.201 0.000 2.406 104 I HA 0.340 4.488 4.170 -0.038 0.000 0.290 104 I C -0.443 175.930 176.117 0.426 0.000 0.999 104 I CA -0.574 60.871 61.300 0.242 0.000 1.124 104 I CB 1.528 39.628 38.000 0.167 0.000 1.289 104 I HN 0.653 nan 8.210 nan 0.000 0.441 105 N N 7.541 126.471 118.700 0.383 0.000 2.906 105 N HA 0.585 5.302 4.740 -0.038 0.000 0.327 105 N C -1.242 174.570 175.510 0.503 0.000 1.344 105 N CA -0.781 52.548 53.050 0.465 0.000 0.823 105 N CB 0.879 39.590 38.487 0.373 0.000 1.351 105 N HN 0.399 nan 8.380 nan 0.000 0.604 106 L N 0.046 121.532 121.223 0.439 0.000 2.307 106 L HA 0.415 4.733 4.340 -0.038 0.000 0.284 106 L C 0.370 177.427 176.870 0.312 0.000 1.023 106 L CA -0.648 54.457 54.840 0.442 0.000 0.810 106 L CB 1.326 43.547 42.059 0.269 0.000 1.231 106 L HN 0.717 nan 8.230 nan 0.000 0.423 107 H N 1.011 120.176 119.070 0.158 0.000 4.112 107 H HA 0.251 4.785 4.556 -0.037 0.000 0.171 107 H C 0.311 175.610 175.328 -0.049 0.000 1.324 107 H CA 0.093 56.131 56.048 -0.017 0.000 1.445 107 H CB 0.653 30.344 29.762 -0.118 0.000 1.557 107 H HN 0.473 nan 8.280 nan 0.000 0.421 108 H N 2.099 121.285 119.070 0.193 0.000 3.220 108 H HA 0.098 4.631 4.556 -0.038 0.000 0.225 108 H C -0.058 175.296 175.328 0.043 0.000 1.869 108 H CA 0.123 56.219 56.048 0.081 0.000 1.428 108 H CB -0.184 29.686 29.762 0.180 0.000 1.792 108 H HN 0.513 nan 8.280 nan 0.000 0.595 109 E N 0.432 120.645 120.200 0.020 0.000 2.451 109 E HA 0.020 4.348 4.350 -0.038 0.000 0.194 109 E C 0.911 177.268 176.600 -0.405 0.000 1.027 109 E CA -0.153 56.134 56.400 -0.187 0.000 0.914 109 E CB 0.018 29.434 29.700 -0.473 0.000 1.054 109 E HN 0.624 nan 8.360 nan 0.000 0.461 110 N N 1.252 119.854 118.700 -0.162 0.000 2.443 110 N HA -0.123 4.594 4.740 -0.038 0.000 0.184 110 N C 1.197 176.652 175.510 -0.091 0.000 1.037 110 N CA 0.486 53.449 53.050 -0.145 0.000 0.896 110 N CB 0.200 38.648 38.487 -0.066 0.000 0.959 110 N HN 0.075 nan 8.380 nan 0.000 0.442 111 E N -0.068 120.122 120.200 -0.017 0.000 2.418 111 E HA -0.114 4.213 4.350 -0.038 0.000 0.197 111 E C 1.354 178.052 176.600 0.162 0.000 1.026 111 E CA 0.622 57.067 56.400 0.075 0.000 0.862 111 E CB -0.017 29.754 29.700 0.118 0.000 0.799 111 E HN 0.729 nan 8.360 nan 0.000 0.518 112 W N -1.096 120.207 121.300 0.004 0.000 2.974 112 W HA 0.270 4.905 4.660 -0.042 0.000 0.250 112 W C 0.182 176.680 176.519 -0.035 0.000 1.074 112 W CA -0.441 56.895 57.345 -0.016 0.000 1.410 112 W CB -0.140 29.295 29.460 -0.041 0.000 0.846 112 W HN -0.142 nan 8.180 nan 0.000 0.680 113 L N 4.164 124.957 121.223 -0.716 0.000 2.358 113 L HA 0.393 4.710 4.340 -0.038 0.000 0.274 113 L C -0.482 176.248 176.870 -0.234 0.000 1.136 113 L CA -0.090 54.307 54.840 -0.739 0.000 0.970 113 L CB -0.089 41.234 42.059 -1.226 0.000 1.314 113 L HN -0.145 nan 8.230 nan 0.000 0.427 114 K N 6.110 126.523 120.400 0.021 0.000 2.394 114 K HA 0.455 4.752 4.320 -0.038 0.000 0.260 114 K C -2.394 174.425 176.600 0.365 0.000 0.967 114 K CA -1.620 54.794 56.287 0.213 0.000 0.855 114 K CB 1.506 34.143 32.500 0.229 0.000 1.101 114 K HN 0.235 nan 8.250 nan 0.000 0.433 115 P HA 0.156 nan 4.420 nan 0.000 0.225 115 P C -1.203 175.756 177.300 -0.568 0.000 1.813 115 P CA -0.116 62.863 63.100 -0.202 0.000 1.013 115 P CB -0.256 31.227 31.700 -0.362 0.000 1.961 116 F N -0.260 119.611 119.950 -0.132 0.000 2.565 116 F HA 0.286 4.788 4.527 -0.042 0.000 0.313 116 F C 1.381 177.121 175.800 -0.100 0.000 1.091 116 F CA -0.886 56.998 58.000 -0.193 0.000 0.915 116 F CB 1.122 40.070 39.000 -0.086 0.000 1.208 116 F HN -0.096 nan 8.300 nan 0.000 0.453 117 Y N 1.233 121.613 120.300 0.133 0.000 2.193 117 Y HA -0.262 4.302 4.550 0.022 0.000 0.285 117 Y C 2.259 178.227 175.900 0.113 0.000 1.166 117 Y CA 1.633 59.780 58.100 0.078 0.000 1.181 117 Y CB -1.119 37.377 38.460 0.060 0.000 0.976 117 Y HN 0.663 nan 8.280 nan 0.000 0.520 118 A N -0.184 122.809 122.820 0.287 0.000 2.015 118 A HA -0.161 4.137 4.320 -0.038 0.000 0.219 118 A C 1.769 179.454 177.584 0.168 0.000 1.163 118 A CA 1.706 53.856 52.037 0.189 0.000 0.646 118 A CB -0.726 18.351 19.000 0.128 0.000 0.806 118 A HN 0.565 nan 8.150 nan 0.000 0.448 119 N N -0.912 117.913 118.700 0.207 0.000 2.325 119 N HA 0.034 4.751 4.740 -0.038 0.000 0.182 119 N C 1.499 177.156 175.510 0.245 0.000 1.088 119 N CA 0.503 53.676 53.050 0.205 0.000 0.879 119 N CB 0.029 38.654 38.487 0.229 0.000 0.983 119 N HN 0.644 nan 8.380 nan 0.000 0.471 120 E N 1.324 121.686 120.200 0.270 0.000 2.049 120 E HA -0.259 4.068 4.350 -0.038 0.000 0.198 120 E C 1.852 178.611 176.600 0.266 0.000 1.007 120 E CA 1.402 57.998 56.400 0.326 0.000 0.809 120 E CB -0.030 29.814 29.700 0.239 0.000 0.749 120 E HN 0.415 nan 8.360 nan 0.000 0.450 121 A N 1.192 124.123 122.820 0.184 0.000 1.877 121 A HA -0.239 4.058 4.320 -0.038 0.000 0.216 121 A C 2.198 179.858 177.584 0.127 0.000 1.186 121 A CA 1.760 53.881 52.037 0.140 0.000 0.620 121 A CB -0.666 18.399 19.000 0.109 0.000 0.822 121 A HN 0.362 nan 8.150 nan 0.000 0.443 122 Q N 0.165 120.043 119.800 0.129 0.000 2.083 122 Q HA -0.092 4.226 4.340 -0.038 0.000 0.198 122 Q C 2.116 178.169 176.000 0.089 0.000 0.969 122 Q CA 2.019 57.893 55.803 0.118 0.000 0.838 122 Q CB -0.457 28.358 28.738 0.128 0.000 0.900 122 Q HN 0.382 nan 8.270 nan 0.000 0.436 123 V N 1.775 121.751 119.914 0.105 0.000 2.287 123 V HA -0.274 3.823 4.120 -0.038 0.000 0.248 123 V C 2.498 178.560 176.094 -0.053 0.000 1.053 123 V CA 2.167 64.486 62.300 0.032 0.000 1.027 123 V CB -0.533 31.243 31.823 -0.077 0.000 0.646 123 V HN 0.341 nan 8.190 nan 0.000 0.447 124 K N 0.104 120.515 120.400 0.019 0.000 2.074 124 K HA -0.209 4.088 4.320 -0.038 0.000 0.209 124 K C 2.292 178.901 176.600 0.015 0.000 1.048 124 K CA 1.630 57.945 56.287 0.046 0.000 0.926 124 K CB -0.458 32.126 32.500 0.140 0.000 0.713 124 K HN 0.498 nan 8.250 nan 0.000 0.444 125 A N 1.122 123.954 122.820 0.019 0.000 1.933 125 A HA -0.248 4.049 4.320 -0.038 0.000 0.218 125 A C 2.103 179.622 177.584 -0.108 0.000 1.175 125 A CA 1.579 53.627 52.037 0.018 0.000 0.628 125 A CB -0.459 18.595 19.000 0.089 0.000 0.814 125 A HN 0.390 nan 8.150 nan 0.000 0.444 126 Q N -0.677 118.920 119.800 -0.339 0.000 2.083 126 Q HA -0.009 4.308 4.340 -0.038 0.000 0.198 126 Q C 2.039 177.691 176.000 -0.579 0.000 0.969 126 Q CA 0.916 56.143 55.803 -0.960 0.000 0.838 126 Q CB -0.181 27.732 28.738 -1.375 0.000 0.900 126 Q HN 0.643 nan 8.270 nan 0.000 0.436 127 L N 0.279 121.391 121.223 -0.184 0.000 2.042 127 L HA -0.225 4.093 4.340 -0.038 0.000 0.210 127 L C 2.279 179.156 176.870 0.012 0.000 1.076 127 L CA 1.726 56.584 54.840 0.030 0.000 0.749 127 L CB -0.436 41.676 42.059 0.087 0.000 0.893 127 L HN 0.378 nan 8.230 nan 0.000 0.432 128 T N -0.844 113.705 114.554 -0.008 0.000 2.708 128 T HA -0.155 4.173 4.350 -0.038 0.000 0.266 128 T C 1.923 176.622 174.700 -0.001 0.000 1.037 128 T CA 0.940 63.060 62.100 0.033 0.000 1.146 128 T CB 0.007 68.895 68.868 0.034 0.000 0.865 128 T HN 0.169 nan 8.240 nan 0.000 0.435 129 K N 0.918 121.281 120.400 -0.063 0.000 2.057 129 K HA 0.019 4.316 4.320 -0.038 0.000 0.207 129 K C 2.381 178.895 176.600 -0.143 0.000 1.049 129 K CA 0.713 56.966 56.287 -0.056 0.000 0.931 129 K CB -0.954 31.565 32.500 0.031 0.000 0.714 129 K HN 0.247 nan 8.250 nan 0.000 0.440 130 V N -0.306 119.438 119.914 -0.283 0.000 2.261 130 V HA -0.230 3.868 4.120 -0.038 0.000 0.246 130 V C 2.086 177.884 176.094 -0.494 0.000 1.047 130 V CA 1.747 63.774 62.300 -0.454 0.000 1.015 130 V CB -0.558 30.904 31.823 -0.601 0.000 0.642 130 V HN 0.360 nan 8.190 nan 0.000 0.446 131 W N 0.162 121.305 121.300 -0.262 0.000 2.402 131 W HA -0.141 4.495 4.660 -0.040 0.000 0.286 131 W C 2.671 179.065 176.519 -0.207 0.000 1.221 131 W CA 1.414 58.596 57.345 -0.272 0.000 1.257 131 W CB -0.471 28.871 29.460 -0.197 0.000 1.120 131 W HN 0.146 nan 8.180 nan 0.000 0.551 132 T N 0.167 114.773 114.554 0.088 0.000 2.720 132 T HA -0.280 4.048 4.350 -0.038 0.000 0.268 132 T C 1.541 176.257 174.700 0.027 0.000 1.037 132 T CA 1.712 63.849 62.100 0.062 0.000 1.144 132 T CB -0.316 68.575 68.868 0.038 0.000 0.864 132 T HN 0.273 nan 8.240 nan 0.000 0.444 133 Q N 0.073 119.841 119.800 -0.052 0.000 2.049 133 Q HA 0.050 4.367 4.340 -0.038 0.000 0.198 133 Q C 2.436 178.401 176.000 -0.058 0.000 0.971 133 Q CA 1.128 56.893 55.803 -0.063 0.000 0.833 133 Q CB -0.292 28.378 28.738 -0.112 0.000 0.896 133 Q HN 0.509 nan 8.270 nan 0.000 0.434 134 I N 0.775 121.223 120.570 -0.202 0.000 2.179 134 I HA -0.287 3.860 4.170 -0.038 0.000 0.242 134 I C 2.456 178.686 176.117 0.189 0.000 1.088 134 I CA 1.068 62.286 61.300 -0.135 0.000 1.357 134 I CB -0.468 37.141 38.000 -0.650 0.000 1.051 134 I HN 0.162 nan 8.210 nan 0.000 0.409 135 A N 0.860 123.764 122.820 0.140 0.000 1.902 135 A HA -0.206 4.091 4.320 -0.038 0.000 0.217 135 A C 2.103 179.899 177.584 0.353 0.000 1.181 135 A CA 1.835 54.062 52.037 0.317 0.000 0.623 135 A CB -0.661 18.494 19.000 0.259 0.000 0.818 135 A HN 0.394 nan 8.150 nan 0.000 0.443 136 N N 0.144 118.970 118.700 0.210 0.000 2.166 136 N HA -0.169 4.548 4.740 -0.038 0.000 0.186 136 N C 1.615 177.223 175.510 0.162 0.000 1.019 136 N CA 1.597 54.744 53.050 0.161 0.000 0.856 136 N CB -0.593 37.950 38.487 0.092 0.000 0.993 136 N HN 0.666 nan 8.380 nan 0.000 0.426 137 N N -0.266 118.522 118.700 0.146 0.000 2.166 137 N HA -0.055 4.663 4.740 -0.038 0.000 0.186 137 N C 0.472 175.979 175.510 -0.004 0.000 1.019 137 N CA 0.989 54.043 53.050 0.005 0.000 0.856 137 N CB -0.095 38.313 38.487 -0.132 0.000 0.993 137 N HN 0.101 nan 8.380 nan 0.000 0.426 138 F N -0.003 120.156 119.950 0.348 0.000 2.639 138 F HA 0.368 4.872 4.527 -0.038 0.000 0.300 138 F C 1.682 177.793 175.800 0.517 0.000 1.109 138 F CA -0.370 57.921 58.000 0.485 0.000 1.335 138 F CB 0.232 39.509 39.000 0.461 0.000 1.014 138 F HN -0.074 nan 8.300 nan 0.000 0.537 139 K N 0.723 121.405 120.400 0.470 0.000 2.074 139 K HA -0.225 4.073 4.320 -0.038 0.000 0.209 139 K C 1.846 178.610 176.600 0.274 0.000 1.048 139 K CA 1.535 58.019 56.287 0.328 0.000 0.926 139 K CB 0.127 32.751 32.500 0.206 0.000 0.713 139 K HN 0.001 nan 8.250 nan 0.000 0.444 140 K N -0.611 119.938 120.400 0.248 0.000 2.288 140 K HA -0.022 4.275 4.320 -0.038 0.000 0.201 140 K C -0.218 176.511 176.600 0.214 0.000 1.048 140 K CA 0.519 56.873 56.287 0.111 0.000 0.956 140 K CB -0.034 32.399 32.500 -0.111 0.000 0.746 140 K HN 0.110 nan 8.250 nan 0.000 0.461 141 Y N 0.269 120.752 120.300 0.304 0.000 2.511 141 Y HA 0.162 4.689 4.550 -0.038 0.000 0.332 141 Y C 1.536 177.445 175.900 0.016 0.000 1.177 141 Y CA -0.001 58.163 58.100 0.107 0.000 1.422 141 Y CB 0.371 38.847 38.460 0.026 0.000 1.271 141 Y HN 0.039 nan 8.280 nan 0.000 0.550 142 G N 1.112 109.933 108.800 0.035 0.000 2.494 142 G HA2 0.047 3.984 3.960 -0.038 0.000 0.270 142 G HA3 0.047 3.984 3.960 -0.038 0.000 0.270 142 G C 0.125 175.063 174.900 0.062 0.000 1.423 142 G CA -0.206 44.919 45.100 0.042 0.000 1.055 142 G HN 0.737 nan 8.290 nan 0.000 0.536 143 D N -2.145 118.330 120.400 0.126 0.000 2.363 143 D HA -0.011 4.606 4.640 -0.038 0.000 0.226 143 D C 1.302 177.685 176.300 0.139 0.000 1.020 143 D CA 0.589 54.700 54.000 0.184 0.000 0.892 143 D CB -0.268 40.711 40.800 0.297 0.000 0.900 143 D HN 0.399 nan 8.370 nan 0.000 0.531 144 H N -0.727 118.296 119.070 -0.078 0.000 2.551 144 H HA 0.274 4.808 4.556 -0.038 0.000 0.266 144 H C -0.063 175.361 175.328 0.160 0.000 0.977 144 H CA 0.017 55.944 56.048 -0.203 0.000 1.163 144 H CB 0.097 29.601 29.762 -0.429 0.000 1.381 144 H HN 0.135 nan 8.280 nan 0.000 0.581 145 L N 1.336 122.675 121.223 0.193 0.000 2.257 145 L HA 0.369 4.686 4.340 -0.038 0.000 0.290 145 L C -0.918 175.922 176.870 -0.051 0.000 1.044 145 L CA -0.167 54.761 54.840 0.147 0.000 0.810 145 L CB 0.357 42.452 42.059 0.060 0.000 1.193 145 L HN 0.006 nan 8.230 nan 0.000 0.425 146 I N 5.274 125.836 120.570 -0.014 0.000 2.433 146 I HA 0.341 4.489 4.170 -0.038 0.000 0.292 146 I C -0.877 175.234 176.117 -0.010 0.000 1.001 146 I CA -0.540 60.742 61.300 -0.031 0.000 1.119 146 I CB 1.390 39.443 38.000 0.088 0.000 1.289 146 I HN 0.385 nan 8.210 nan 0.000 0.438 147 F N 3.969 123.946 119.950 0.044 0.000 2.394 147 F HA 0.353 4.858 4.527 -0.038 0.000 0.340 147 F C 0.567 176.371 175.800 0.008 0.000 1.105 147 F CA -0.997 57.016 58.000 0.022 0.000 1.124 147 F CB 0.957 39.819 39.000 -0.229 0.000 1.145 147 F HN 0.397 nan 8.300 nan 0.000 0.505 148 E N 1.178 121.589 120.200 0.352 0.000 2.129 148 E HA 0.197 4.524 4.350 -0.038 0.000 0.268 148 E C 0.546 177.332 176.600 0.310 0.000 0.900 148 E CA -0.242 56.302 56.400 0.240 0.000 0.755 148 E CB 1.238 31.087 29.700 0.248 0.000 1.117 148 E HN 0.794 nan 8.360 nan 0.000 0.410 149 T N 2.377 117.007 114.554 0.126 0.000 2.833 149 T HA -0.029 4.298 4.350 -0.038 0.000 0.269 149 T C 0.940 175.885 174.700 0.409 0.000 1.054 149 T CA 0.946 63.136 62.100 0.150 0.000 1.135 149 T CB 0.053 68.892 68.868 -0.047 0.000 0.869 149 T HN 0.464 nan 8.240 nan 0.000 0.466 150 M N -0.635 119.104 119.600 0.232 0.000 2.773 150 M HA 0.396 4.854 4.480 -0.038 0.000 0.270 150 M C 0.160 176.506 176.300 0.077 0.000 1.238 150 M CA -0.885 54.504 55.300 0.147 0.000 0.832 150 M CB 2.069 34.705 32.600 0.060 0.000 1.672 150 M HN -0.098 nan 8.290 nan 0.000 0.480 151 N N 0.684 119.381 118.700 -0.004 0.000 2.400 151 N HA 0.129 4.846 4.740 -0.038 0.000 0.228 151 N C -0.448 174.963 175.510 -0.165 0.000 1.023 151 N CA 1.007 54.017 53.050 -0.068 0.000 1.150 151 N CB 0.658 38.993 38.487 -0.253 0.000 1.452 151 N HN 0.648 nan 8.380 nan 0.000 0.605 152 E N 0.773 120.857 120.200 -0.193 0.000 3.568 152 E HA 0.277 4.604 4.350 -0.038 0.000 0.213 152 E C -2.465 174.038 176.600 -0.162 0.000 1.197 152 E CA -1.610 54.674 56.400 -0.194 0.000 1.126 152 E CB 1.582 31.172 29.700 -0.183 0.000 1.285 152 E HN 0.450 nan 8.360 nan 0.000 0.418 153 P HA 0.018 nan 4.420 nan 0.000 0.267 153 P C -0.497 176.725 177.300 -0.131 0.000 1.205 153 P CA 0.195 63.224 63.100 -0.119 0.000 0.765 153 P CB 0.692 32.351 31.700 -0.069 0.000 0.828 154 R N 2.150 122.574 120.500 -0.125 0.000 2.765 154 R HA 0.533 4.850 4.340 -0.038 0.000 0.277 154 R C -3.175 173.070 176.300 -0.092 0.000 1.028 154 R CA -1.849 54.168 56.100 -0.138 0.000 0.860 154 R CB 0.061 30.275 30.300 -0.144 0.000 1.270 154 R HN 0.145 nan 8.270 nan 0.000 0.484 155 P HA 0.069 nan 4.420 nan 0.000 0.276 155 P C -0.332 176.988 177.300 0.034 0.000 1.230 155 P CA -0.438 62.704 63.100 0.069 0.000 0.776 155 P CB 1.402 33.142 31.700 0.067 0.000 0.888 156 V N 2.388 122.340 119.914 0.063 0.000 3.295 156 V HA 0.733 4.830 4.120 -0.038 0.000 0.308 156 V C 0.348 176.441 176.094 -0.002 0.000 1.068 156 V CA 0.814 63.112 62.300 -0.003 0.000 1.062 156 V CB 0.646 32.463 31.823 -0.010 0.000 1.162 156 V HN 1.069 nan 8.190 nan 0.000 0.456 157 G N 2.447 111.231 108.800 -0.026 0.000 3.400 157 G HA2 0.300 4.238 3.960 -0.038 0.000 0.679 157 G HA3 0.300 4.238 3.960 -0.038 0.000 0.679 157 G C 0.259 175.142 174.900 -0.029 0.000 1.239 157 G CA -0.037 45.052 45.100 -0.018 0.000 1.049 157 G HN 1.639 nan 8.290 nan 0.000 0.539 158 A N 1.965 124.771 122.820 -0.023 0.000 1.917 158 A HA 0.038 4.336 4.320 -0.038 0.000 0.219 158 A C 2.822 180.402 177.584 -0.006 0.000 1.182 158 A CA 3.156 55.181 52.037 -0.020 0.000 0.633 158 A CB -0.608 18.390 19.000 -0.002 0.000 0.819 158 A HN 2.336 nan 8.150 nan 0.000 0.448 159 S N -0.597 115.106 115.700 0.005 0.000 2.474 159 S HA 0.057 4.504 4.470 -0.038 0.000 0.235 159 S C 1.450 176.059 174.600 0.015 0.000 0.997 159 S CA 1.201 59.413 58.200 0.020 0.000 0.949 159 S CB -0.447 62.766 63.200 0.021 0.000 0.766 159 S HN 0.464 nan 8.310 nan 0.000 0.517 160 L N 0.647 121.864 121.223 -0.010 0.000 2.607 160 L HA 0.238 4.555 4.340 -0.038 0.000 0.228 160 L C 2.601 179.426 176.870 -0.075 0.000 1.123 160 L CA 0.314 55.141 54.840 -0.023 0.000 0.890 160 L CB -0.392 41.656 42.059 -0.018 0.000 1.103 160 L HN 0.363 nan 8.230 nan 0.000 0.468 161 Q N 1.238 120.964 119.800 -0.124 0.000 2.077 161 Q HA -0.216 4.101 4.340 -0.038 0.000 0.206 161 Q C 0.862 176.566 176.000 -0.492 0.000 0.989 161 Q CA 2.190 57.792 55.803 -0.335 0.000 0.853 161 Q CB -0.124 28.375 28.738 -0.397 0.000 0.907 161 Q HN 0.532 nan 8.270 nan 0.000 0.418 162 W N 1.394 122.649 121.300 -0.074 0.000 2.817 162 W HA 0.294 4.932 4.660 -0.037 0.000 0.433 162 W C -0.204 176.272 176.519 -0.071 0.000 0.838 162 W CA -0.204 57.085 57.345 -0.093 0.000 2.356 162 W CB 0.318 29.679 29.460 -0.165 0.000 1.216 162 W HN 0.071 nan 8.180 nan 0.000 0.793 163 T N -3.740 110.854 114.554 0.065 0.000 2.938 163 T HA 0.580 4.907 4.350 -0.038 0.000 0.285 163 T C 1.145 175.852 174.700 0.012 0.000 1.028 163 T CA -0.264 61.862 62.100 0.044 0.000 1.005 163 T CB 1.671 70.551 68.868 0.019 0.000 1.157 163 T HN 0.025 nan 8.240 nan 0.000 0.550 164 G N -0.951 107.854 108.800 0.009 0.000 3.088 164 G HA2 0.486 4.423 3.960 -0.038 0.000 0.212 164 G HA3 0.486 4.423 3.960 -0.038 0.000 0.212 164 G C 0.966 175.840 174.900 -0.042 0.000 1.173 164 G CA 0.077 45.172 45.100 -0.008 0.000 0.779 164 G HN 1.518 nan 8.290 nan 0.000 0.540 165 G N 0.064 108.832 108.800 -0.053 0.000 2.692 165 G HA2 -0.002 3.935 3.960 -0.038 0.000 0.248 165 G HA3 -0.002 3.935 3.960 -0.038 0.000 0.248 165 G C 0.397 175.256 174.900 -0.069 0.000 1.340 165 G CA 0.093 45.140 45.100 -0.088 0.000 0.896 165 G HN 1.464 nan 8.290 nan 0.000 0.570 166 S N -1.408 114.228 115.700 -0.107 0.000 2.693 166 S HA 0.543 4.990 4.470 -0.038 0.000 0.276 166 S C 0.988 175.548 174.600 -0.068 0.000 1.192 166 S CA 0.488 58.654 58.200 -0.058 0.000 0.994 166 S CB 1.611 64.775 63.200 -0.059 0.000 1.012 166 S HN 1.621 nan 8.310 nan 0.000 0.550 167 Y N 0.858 121.109 120.300 -0.081 0.000 2.151 167 Y HA -0.217 4.301 4.550 -0.054 0.000 0.284 167 Y C 2.457 178.284 175.900 -0.123 0.000 1.166 167 Y CA 2.443 60.501 58.100 -0.069 0.000 1.163 167 Y CB -0.511 37.939 38.460 -0.016 0.000 0.974 167 Y HN 0.989 nan 8.280 nan 0.000 0.511 168 E N 0.060 120.104 120.200 -0.260 0.000 2.049 168 E HA -0.324 4.003 4.350 -0.038 0.000 0.198 168 E C 1.830 178.000 176.600 -0.716 0.000 1.007 168 E CA 2.057 58.107 56.400 -0.582 0.000 0.809 168 E CB -0.447 28.892 29.700 -0.602 0.000 0.749 168 E HN 0.764 nan 8.360 nan 0.000 0.450 169 N N -0.236 118.097 118.700 -0.611 0.000 2.104 169 N HA -0.170 4.548 4.740 -0.038 0.000 0.190 169 N C 2.051 177.275 175.510 -0.478 0.000 1.024 169 N CA 1.406 54.085 53.050 -0.618 0.000 0.853 169 N CB -0.121 38.056 38.487 -0.517 0.000 1.008 169 N HN 0.130 nan 8.380 nan 0.000 0.424 170 R N 0.504 120.765 120.500 -0.399 0.000 2.092 170 R HA -0.109 4.209 4.340 -0.038 0.000 0.231 170 R C 2.107 178.186 176.300 -0.369 0.000 1.119 170 R CA 1.054 56.968 56.100 -0.311 0.000 0.970 170 R CB -0.157 30.023 30.300 -0.200 0.000 0.864 170 R HN 0.272 nan 8.270 nan 0.000 0.440 171 E N 0.960 120.829 120.200 -0.553 0.000 2.051 171 E HA -0.146 4.182 4.350 -0.038 0.000 0.192 171 E C 1.797 178.177 176.600 -0.368 0.000 0.991 171 E CA 1.446 57.556 56.400 -0.482 0.000 0.799 171 E CB -0.124 29.201 29.700 -0.624 0.000 0.748 171 E HN 0.037 nan 8.360 nan 0.000 0.449 172 V N -0.015 119.613 119.914 -0.478 0.000 2.515 172 V HA -0.191 3.906 4.120 -0.038 0.000 0.250 172 V C 2.407 178.075 176.094 -0.710 0.000 1.058 172 V CA 1.351 63.294 62.300 -0.594 0.000 1.064 172 V CB -0.253 31.147 31.823 -0.704 0.000 0.675 172 V HN 0.204 nan 8.190 nan 0.000 0.461 173 V N 0.793 120.413 119.914 -0.491 0.000 2.287 173 V HA -0.267 3.830 4.120 -0.038 0.000 0.248 173 V C 2.375 178.366 176.094 -0.172 0.000 1.053 173 V CA 2.210 64.337 62.300 -0.289 0.000 1.027 173 V CB -0.814 30.890 31.823 -0.200 0.000 0.646 173 V HN 0.584 nan 8.190 nan 0.000 0.447 174 N N 0.168 118.765 118.700 -0.172 0.000 2.149 174 N HA -0.160 4.558 4.740 -0.038 0.000 0.188 174 N C 1.954 177.422 175.510 -0.070 0.000 1.019 174 N CA 1.395 54.387 53.050 -0.096 0.000 0.857 174 N CB -0.344 38.093 38.487 -0.085 0.000 0.997 174 N HN 0.516 nan 8.380 nan 0.000 0.426 175 R N -0.295 120.130 120.500 -0.126 0.000 2.075 175 R HA -0.062 4.255 4.340 -0.038 0.000 0.232 175 R C 1.911 178.260 176.300 0.082 0.000 1.126 175 R CA 0.936 57.005 56.100 -0.052 0.000 0.963 175 R CB -0.345 29.898 30.300 -0.094 0.000 0.858 175 R HN 0.251 nan 8.270 nan 0.000 0.435 176 Y N 1.487 121.776 120.300 -0.019 0.000 2.128 176 Y HA -0.188 4.342 4.550 -0.034 0.000 0.284 176 Y C 2.121 178.021 175.900 -0.001 0.000 1.154 176 Y CA 0.571 58.670 58.100 -0.001 0.000 1.149 176 Y CB -0.840 37.607 38.460 -0.020 0.000 0.976 176 Y HN 0.065 nan 8.280 nan 0.000 0.505 177 N N 0.127 118.906 118.700 0.131 0.000 2.104 177 N HA -0.161 4.556 4.740 -0.038 0.000 0.190 177 N C 2.006 177.526 175.510 0.016 0.000 1.024 177 N CA 1.130 54.208 53.050 0.046 0.000 0.853 177 N CB -0.725 37.765 38.487 0.004 0.000 1.008 177 N HN 0.300 nan 8.380 nan 0.000 0.424 178 L N 1.286 122.525 121.223 0.027 0.000 2.017 178 L HA -0.083 4.234 4.340 -0.038 0.000 0.208 178 L C 1.988 178.874 176.870 0.026 0.000 1.073 178 L CA 1.753 56.602 54.840 0.015 0.000 0.745 178 L CB -1.238 40.833 42.059 0.019 0.000 0.894 178 L HN 0.072 nan 8.230 nan 0.000 0.432 179 T N 0.090 114.686 114.554 0.069 0.000 2.720 179 T HA -0.197 4.130 4.350 -0.038 0.000 0.268 179 T C 1.901 176.630 174.700 0.049 0.000 1.037 179 T CA 1.532 63.679 62.100 0.078 0.000 1.144 179 T CB -0.611 68.337 68.868 0.133 0.000 0.864 179 T HN 0.549 nan 8.240 nan 0.000 0.444 180 A N 0.841 123.683 122.820 0.037 0.000 1.873 180 A HA -0.030 4.267 4.320 -0.038 0.000 0.215 180 A C 2.610 180.056 177.584 -0.229 0.000 1.186 180 A CA 1.328 53.325 52.037 -0.066 0.000 0.616 180 A CB -1.018 17.931 19.000 -0.084 0.000 0.823 180 A HN 0.345 nan 8.150 nan 0.000 0.442 181 V N 1.028 120.843 119.914 -0.164 0.000 2.295 181 V HA -0.261 3.836 4.120 -0.038 0.000 0.246 181 V C 2.295 178.334 176.094 -0.092 0.000 1.049 181 V CA 2.212 64.420 62.300 -0.154 0.000 1.024 181 V CB -0.967 30.796 31.823 -0.099 0.000 0.648 181 V HN 0.548 nan 8.190 nan 0.000 0.447 182 N N 0.365 119.038 118.700 -0.045 0.000 2.188 182 N HA -0.090 4.627 4.740 -0.038 0.000 0.184 182 N C 1.847 177.356 175.510 -0.003 0.000 1.018 182 N CA 1.544 54.584 53.050 -0.015 0.000 0.858 182 N CB -0.492 37.998 38.487 0.004 0.000 0.989 182 N HN 0.494 nan 8.380 nan 0.000 0.426 183 A N 1.149 123.969 122.820 0.001 0.000 1.877 183 A HA -0.071 4.226 4.320 -0.038 0.000 0.216 183 A C 2.322 179.927 177.584 0.036 0.000 1.186 183 A CA 0.917 52.977 52.037 0.038 0.000 0.620 183 A CB -0.659 18.396 19.000 0.092 0.000 0.822 183 A HN 0.203 nan 8.150 nan 0.000 0.443 184 I N -0.766 119.785 120.570 -0.032 0.000 2.142 184 I HA -0.277 3.871 4.170 -0.038 0.000 0.240 184 I C 2.735 178.882 176.117 0.050 0.000 1.078 184 I CA 1.372 62.669 61.300 -0.006 0.000 1.343 184 I CB -0.355 37.569 38.000 -0.126 0.000 1.046 184 I HN 0.265 nan 8.210 nan 0.000 0.405 185 R N 0.864 121.371 120.500 0.011 0.000 2.120 185 R HA -0.079 4.238 4.340 -0.038 0.000 0.234 185 R C 2.286 178.604 176.300 0.031 0.000 1.123 185 R CA 1.395 57.506 56.100 0.018 0.000 0.975 185 R CB -0.619 29.675 30.300 -0.009 0.000 0.866 185 R HN 0.378 nan 8.270 nan 0.000 0.446 186 A N 1.236 124.075 122.820 0.031 0.000 2.125 186 A HA -0.130 4.167 4.320 -0.038 0.000 0.219 186 A C 2.173 179.784 177.584 0.046 0.000 1.156 186 A CA 1.790 53.847 52.037 0.034 0.000 0.671 186 A CB -0.662 18.357 19.000 0.032 0.000 0.794 186 A HN 0.490 nan 8.150 nan 0.000 0.459 187 T N -3.432 111.161 114.554 0.065 0.000 3.035 187 T HA 0.379 4.706 4.350 -0.038 0.000 0.268 187 T C 1.318 176.062 174.700 0.073 0.000 1.109 187 T CA 1.132 63.279 62.100 0.078 0.000 1.119 187 T CB -0.678 68.258 68.868 0.114 0.000 0.900 187 T HN 1.896 nan 8.240 nan 0.000 0.503 188 G N 0.430 109.268 108.800 0.064 0.000 2.693 188 G HA2 0.310 4.248 3.960 -0.038 0.000 0.226 188 G HA3 0.310 4.248 3.960 -0.038 0.000 0.226 188 G C 0.535 175.471 174.900 0.061 0.000 1.354 188 G CA -0.179 44.952 45.100 0.051 0.000 0.873 188 G HN 1.713 nan 8.290 nan 0.000 0.562 189 G N -0.642 108.185 108.800 0.045 0.000 2.582 189 G HA2 -0.224 3.714 3.960 -0.038 0.000 0.288 189 G HA3 -0.224 3.714 3.960 -0.038 0.000 0.288 189 G C 1.034 175.962 174.900 0.048 0.000 1.247 189 G CA 1.074 46.202 45.100 0.046 0.000 0.972 189 G HN 1.868 nan 8.290 nan 0.000 0.557 190 N N 1.462 120.199 118.700 0.062 0.000 2.348 190 N HA -0.090 4.628 4.740 -0.038 0.000 0.185 190 N C 1.919 177.458 175.510 0.050 0.000 1.019 190 N CA 1.410 54.494 53.050 0.056 0.000 0.880 190 N CB -0.393 38.142 38.487 0.081 0.000 0.965 190 N HN 0.496 nan 8.380 nan 0.000 0.437 191 N N 0.655 119.410 118.700 0.092 0.000 2.381 191 N HA -0.023 4.695 4.740 -0.038 0.000 0.182 191 N C 1.371 176.910 175.510 0.047 0.000 1.025 191 N CA 0.690 53.806 53.050 0.111 0.000 0.888 191 N CB -0.160 38.449 38.487 0.202 0.000 0.965 191 N HN 0.238 nan 8.380 nan 0.000 0.438 192 A N 0.138 122.973 122.820 0.026 0.000 2.119 192 A HA -0.032 4.265 4.320 -0.038 0.000 0.217 192 A C 1.882 179.439 177.584 -0.045 0.000 1.153 192 A CA 1.682 53.716 52.037 -0.004 0.000 0.692 192 A CB -0.249 18.752 19.000 0.001 0.000 0.799 192 A HN 0.434 nan 8.150 nan 0.000 0.458 193 T N -3.011 111.505 114.554 -0.062 0.000 3.016 193 T HA 0.216 4.544 4.350 -0.038 0.000 0.271 193 T C 0.710 175.274 174.700 -0.226 0.000 0.968 193 T CA -0.049 61.973 62.100 -0.130 0.000 0.891 193 T CB -0.269 68.545 68.868 -0.090 0.000 1.149 193 T HN 0.643 nan 8.240 nan 0.000 0.524 194 R N 0.613 121.021 120.500 -0.154 0.000 2.774 194 R HA 0.315 4.632 4.340 -0.038 0.000 0.269 194 R C -0.984 175.150 176.300 -0.277 0.000 1.068 194 R CA -0.469 55.532 56.100 -0.166 0.000 1.180 194 R CB -0.018 30.221 30.300 -0.103 0.000 1.077 194 R HN 0.206 nan 8.270 nan 0.000 0.513 195 Y N 0.806 121.075 120.300 -0.052 0.000 2.346 195 Y HA 0.348 4.876 4.550 -0.037 0.000 0.330 195 Y C 0.351 176.214 175.900 -0.062 0.000 1.178 195 Y CA -0.268 57.803 58.100 -0.048 0.000 1.331 195 Y CB 0.858 39.297 38.460 -0.036 0.000 1.253 195 Y HN 0.341 nan 8.280 nan 0.000 0.529 196 I N 3.926 124.534 120.570 0.063 0.000 2.533 196 I HA 0.325 4.473 4.170 -0.038 0.000 0.290 196 I C -0.785 175.342 176.117 0.016 0.000 1.056 196 I CA -0.741 60.570 61.300 0.017 0.000 1.057 196 I CB 1.818 39.790 38.000 -0.048 0.000 1.240 196 I HN 0.472 nan 8.210 nan 0.000 0.423 197 M N 6.382 125.998 119.600 0.027 0.000 2.233 197 M HA 0.515 4.972 4.480 -0.038 0.000 0.355 197 M C -0.590 175.704 176.300 -0.010 0.000 1.191 197 M CA -0.778 54.529 55.300 0.010 0.000 1.101 197 M CB 1.688 34.315 32.600 0.045 0.000 1.592 197 M HN 0.427 nan 8.290 nan 0.000 0.461 198 V N 1.798 121.686 119.914 -0.044 0.000 2.656 198 V HA 0.819 4.917 4.120 -0.038 0.000 0.307 198 V C -2.924 173.128 176.094 -0.070 0.000 1.051 198 V CA -2.026 60.246 62.300 -0.047 0.000 0.893 198 V CB 1.644 33.434 31.823 -0.056 0.000 0.999 198 V HN 0.652 nan 8.190 nan 0.000 0.426 199 P HA 0.408 nan 4.420 nan 0.000 0.285 199 P C 0.020 177.269 177.300 -0.085 0.000 1.269 199 P CA -0.074 62.966 63.100 -0.100 0.000 0.844 199 P CB 1.596 33.220 31.700 -0.128 0.000 1.094 200 T N -0.755 113.751 114.554 -0.079 0.000 2.698 200 T HA 0.199 4.526 4.350 -0.038 0.000 0.295 200 T C 0.718 175.370 174.700 -0.079 0.000 1.007 200 T CA -0.791 61.281 62.100 -0.046 0.000 0.980 200 T CB -0.021 68.850 68.868 0.004 0.000 1.036 200 T HN 0.405 nan 8.240 nan 0.000 0.526 201 L N 1.225 122.402 121.223 -0.077 0.000 2.559 201 L HA 0.346 4.663 4.340 -0.038 0.000 0.274 201 L C 1.224 178.032 176.870 -0.104 0.000 1.205 201 L CA 0.710 55.487 54.840 -0.106 0.000 0.907 201 L CB -0.539 41.449 42.059 -0.117 0.000 1.153 201 L HN 1.195 nan 8.230 nan 0.000 0.490 202 A N 3.647 126.387 122.820 -0.133 0.000 2.829 202 A HA -0.178 4.120 4.320 -0.038 0.000 0.267 202 A C 1.305 178.789 177.584 -0.167 0.000 1.370 202 A CA 1.246 53.192 52.037 -0.151 0.000 0.900 202 A CB -2.302 16.611 19.000 -0.145 0.000 1.044 202 A HN 2.581 nan 8.150 nan 0.000 0.691 203 A N -2.209 120.491 122.820 -0.201 0.000 2.798 203 A HA -0.060 4.237 4.320 -0.038 0.000 0.282 203 A C 1.046 178.575 177.584 -0.093 0.000 1.464 203 A CA 1.971 53.847 52.037 -0.268 0.000 0.844 203 A CB -2.404 16.137 19.000 -0.764 0.000 1.006 203 A HN 2.496 nan 8.150 nan 0.000 0.577 204 S N -1.113 114.577 115.700 -0.017 0.000 2.565 204 S HA 0.590 5.037 4.470 -0.038 0.000 0.276 204 S C 1.209 175.867 174.600 0.097 0.000 1.326 204 S CA 0.450 58.694 58.200 0.073 0.000 1.045 204 S CB 1.172 64.414 63.200 0.071 0.000 0.918 204 S HN 1.698 nan 8.310 nan 0.000 0.505 205 A N 5.171 128.073 122.820 0.136 0.000 2.275 205 A HA 0.265 4.563 4.320 -0.038 0.000 0.212 205 A C 0.956 178.611 177.584 0.118 0.000 1.201 205 A CA -0.241 51.886 52.037 0.150 0.000 0.843 205 A CB -0.677 18.428 19.000 0.175 0.000 0.873 205 A HN 0.942 nan 8.150 nan 0.000 0.492 206 M N -0.998 118.661 119.600 0.099 0.000 2.240 206 M HA 0.216 4.673 4.480 -0.038 0.000 0.317 206 M C 0.858 177.191 176.300 0.057 0.000 1.087 206 M CA 0.659 56.002 55.300 0.072 0.000 1.176 206 M CB 0.099 32.740 32.600 0.069 0.000 1.439 206 M HN 0.012 nan 8.290 nan 0.000 0.452 207 S N 1.248 116.971 115.700 0.037 0.000 2.370 207 S HA -0.156 4.291 4.470 -0.038 0.000 0.226 207 S C 1.641 176.254 174.600 0.021 0.000 1.033 207 S CA 2.084 60.295 58.200 0.019 0.000 1.011 207 S CB -0.858 62.348 63.200 0.010 0.000 0.852 207 S HN 0.913 nan 8.310 nan 0.000 0.457 208 T N 2.321 116.891 114.554 0.027 0.000 2.699 208 T HA -0.160 4.168 4.350 -0.038 0.000 0.268 208 T C 2.367 177.085 174.700 0.031 0.000 1.036 208 T CA 2.005 64.121 62.100 0.028 0.000 1.147 208 T CB -0.888 67.996 68.868 0.027 0.000 0.862 208 T HN 0.808 nan 8.240 nan 0.000 0.446 209 T N 1.238 115.814 114.554 0.036 0.000 2.937 209 T HA 0.094 4.421 4.350 -0.038 0.000 0.260 209 T C 2.182 176.927 174.700 0.074 0.000 1.051 209 T CA 0.840 62.962 62.100 0.037 0.000 1.141 209 T CB -0.662 68.222 68.868 0.026 0.000 0.879 209 T HN 0.628 nan 8.240 nan 0.000 0.459 210 I N 0.158 120.787 120.570 0.099 0.000 2.439 210 I HA 0.015 4.162 4.170 -0.038 0.000 0.251 210 I C 1.964 178.119 176.117 0.064 0.000 1.139 210 I CA 1.202 62.602 61.300 0.167 0.000 1.438 210 I CB -0.649 37.446 38.000 0.158 0.000 1.085 210 I HN -0.021 nan 8.210 nan 0.000 0.427 211 N N 1.621 120.325 118.700 0.007 0.000 2.309 211 N HA -0.147 4.570 4.740 -0.038 0.000 0.182 211 N C 1.019 176.545 175.510 0.026 0.000 1.018 211 N CA 1.382 54.423 53.050 -0.015 0.000 0.876 211 N CB -0.337 38.144 38.487 -0.011 0.000 0.972 211 N HN 0.491 nan 8.380 nan 0.000 0.434 212 D N -0.182 120.248 120.400 0.049 0.000 2.349 212 D HA 0.060 4.677 4.640 -0.038 0.000 0.214 212 D C 0.121 176.453 176.300 0.053 0.000 1.063 212 D CA -0.269 53.764 54.000 0.056 0.000 0.847 212 D CB 0.018 40.850 40.800 0.053 0.000 0.933 212 D HN 0.091 nan 8.370 nan 0.000 0.513 213 L N 1.289 122.566 121.223 0.089 0.000 2.490 213 L HA 0.106 4.423 4.340 -0.038 0.000 0.274 213 L C -0.588 176.334 176.870 0.086 0.000 1.201 213 L CA 0.216 55.113 54.840 0.095 0.000 0.869 213 L CB 0.801 42.970 42.059 0.182 0.000 1.123 213 L HN -0.267 nan 8.230 nan 0.000 0.484 214 V N 6.738 126.677 119.914 0.042 0.000 2.407 214 V HA 0.331 4.429 4.120 -0.038 0.000 0.291 214 V C 0.096 176.202 176.094 0.020 0.000 1.018 214 V CA -0.824 61.497 62.300 0.036 0.000 0.842 214 V CB 1.466 33.301 31.823 0.019 0.000 0.996 214 V HN 0.514 nan 8.190 nan 0.000 0.426 215 I N 6.648 127.234 120.570 0.027 0.000 2.587 215 I HA 0.188 4.336 4.170 -0.038 0.000 0.284 215 I C -2.084 174.031 176.117 -0.003 0.000 1.134 215 I CA -2.085 59.217 61.300 0.004 0.000 1.410 215 I CB 0.565 38.570 38.000 0.010 0.000 1.392 215 I HN 0.371 nan 8.210 nan 0.000 0.545 216 P HA 0.018 nan 4.420 nan 0.000 0.260 216 P C 0.266 177.558 177.300 -0.013 0.000 1.185 216 P CA 0.433 63.524 63.100 -0.014 0.000 0.763 216 P CB 0.178 31.862 31.700 -0.026 0.000 0.776 217 N N 2.272 120.969 118.700 -0.006 0.000 2.753 217 N HA -0.249 4.468 4.740 -0.038 0.000 0.251 217 N C 0.416 175.923 175.510 -0.005 0.000 1.097 217 N CA 1.198 54.245 53.050 -0.006 0.000 0.786 217 N CB -1.954 36.525 38.487 -0.013 0.000 1.137 217 N HN 0.558 nan 8.380 nan 0.000 0.566 218 N N 0.283 118.983 118.700 -0.000 0.000 2.708 218 N HA -0.213 4.504 4.740 -0.038 0.000 0.251 218 N C -0.907 174.601 175.510 -0.003 0.000 1.123 218 N CA 1.391 54.443 53.050 0.004 0.000 0.739 218 N CB -0.779 37.712 38.487 0.007 0.000 1.113 218 N HN 0.556 nan 8.380 nan 0.000 0.561 219 D N -0.273 120.119 120.400 -0.013 0.000 2.451 219 D HA 0.059 4.676 4.640 -0.038 0.000 0.254 219 D C 1.238 177.526 176.300 -0.019 0.000 1.204 219 D CA 0.947 54.932 54.000 -0.025 0.000 0.896 219 D CB 0.443 41.219 40.800 -0.040 0.000 1.136 219 D HN 0.384 nan 8.370 nan 0.000 0.499 220 S N 3.885 119.576 115.700 -0.015 0.000 2.507 220 S HA -0.097 4.351 4.470 -0.038 0.000 0.235 220 S C 1.324 175.934 174.600 0.017 0.000 0.988 220 S CA 0.418 58.621 58.200 0.005 0.000 0.944 220 S CB 0.037 63.243 63.200 0.011 0.000 0.762 220 S HN 0.398 nan 8.310 nan 0.000 0.526 221 K N 1.241 121.617 120.400 -0.041 0.000 2.487 221 K HA 0.254 4.551 4.320 -0.038 0.000 0.192 221 K C 0.055 176.669 176.600 0.023 0.000 1.027 221 K CA 0.050 56.289 56.287 -0.081 0.000 1.054 221 K CB -0.074 32.222 32.500 -0.341 0.000 0.824 221 K HN 0.330 nan 8.250 nan 0.000 0.510 222 V N 2.483 122.399 119.914 0.003 0.000 2.498 222 V HA 0.230 4.327 4.120 -0.038 0.000 0.279 222 V C 0.434 176.522 176.094 -0.009 0.000 1.048 222 V CA -0.420 61.876 62.300 -0.007 0.000 0.967 222 V CB 1.046 32.847 31.823 -0.037 0.000 0.988 222 V HN 0.019 nan 8.190 nan 0.000 0.473 223 I N 4.276 124.833 120.570 -0.021 0.000 2.493 223 I HA 0.410 4.558 4.170 -0.038 0.000 0.298 223 I C -0.269 175.773 176.117 -0.125 0.000 0.998 223 I CA -0.866 60.396 61.300 -0.064 0.000 1.137 223 I CB 2.143 40.124 38.000 -0.033 0.000 1.310 223 I HN 0.263 nan 8.210 nan 0.000 0.445 224 V N 4.047 123.824 119.914 -0.228 0.000 2.583 224 V HA 0.149 4.246 4.120 -0.038 0.000 0.287 224 V C 0.378 176.372 176.094 -0.167 0.000 1.051 224 V CA -0.157 61.961 62.300 -0.304 0.000 1.010 224 V CB 1.421 32.828 31.823 -0.693 0.000 0.988 224 V HN 0.769 nan 8.190 nan 0.000 0.478 225 S N 6.150 121.781 115.700 -0.116 0.000 2.422 225 S HA 0.701 5.148 4.470 -0.038 0.000 0.308 225 S C -0.821 173.744 174.600 -0.059 0.000 1.097 225 S CA -0.601 57.575 58.200 -0.041 0.000 1.099 225 S CB -0.045 63.145 63.200 -0.015 0.000 0.976 225 S HN 0.537 nan 8.310 nan 0.000 0.471 226 L N 5.210 126.454 121.223 0.034 0.000 2.362 226 L HA 0.555 4.872 4.340 -0.038 0.000 0.271 226 L C -0.414 176.605 176.870 0.248 0.000 1.002 226 L CA -0.887 53.996 54.840 0.071 0.000 0.818 226 L CB 2.017 44.153 42.059 0.128 0.000 1.298 226 L HN 0.692 nan 8.230 nan 0.000 0.420 227 H N 3.922 123.035 119.070 0.071 0.000 2.511 227 H HA 0.521 5.055 4.556 -0.036 0.000 0.328 227 H C -0.759 174.643 175.328 0.122 0.000 1.044 227 H CA -0.706 55.371 56.048 0.049 0.000 1.212 227 H CB 1.748 31.548 29.762 0.063 0.000 1.428 227 H HN 0.421 nan 8.280 nan 0.000 0.483 228 M N 4.267 123.978 119.600 0.185 0.000 1.986 228 M HA 0.152 4.609 4.480 -0.038 0.000 0.247 228 M C -1.341 175.087 176.300 0.213 0.000 0.851 228 M CA -0.472 54.987 55.300 0.265 0.000 0.785 228 M CB 0.972 33.779 32.600 0.345 0.000 1.554 228 M HN 0.578 nan 8.290 nan 0.000 0.361 229 Y N 0.859 121.283 120.300 0.208 0.000 2.623 229 Y HA 0.262 4.789 4.550 -0.039 0.000 0.341 229 Y C 0.375 176.406 175.900 0.218 0.000 1.292 229 Y CA -0.113 58.080 58.100 0.156 0.000 1.840 229 Y CB 0.015 38.532 38.460 0.095 0.000 1.865 229 Y HN 0.397 nan 8.280 nan 0.000 0.440 230 S N 3.723 119.679 115.700 0.427 0.000 2.537 230 S HA 0.464 4.911 4.470 -0.038 0.000 0.301 230 S C -2.562 172.320 174.600 0.471 0.000 1.092 230 S CA -1.572 56.838 58.200 0.350 0.000 1.048 230 S CB 1.497 64.813 63.200 0.194 0.000 1.053 230 S HN 0.226 nan 8.310 nan 0.000 0.501 231 P HA 0.142 nan 4.420 nan 0.000 0.282 231 P C 0.132 177.582 177.300 0.251 0.000 1.249 231 P CA -0.488 62.800 63.100 0.314 0.000 0.806 231 P CB 0.600 32.537 31.700 0.394 0.000 0.984 232 Y N 3.023 123.315 120.300 -0.014 0.000 2.069 232 Y HA -0.307 4.221 4.550 -0.037 0.000 0.278 232 Y C 1.822 177.618 175.900 -0.174 0.000 1.175 232 Y CA 2.002 59.967 58.100 -0.226 0.000 1.134 232 Y CB -0.952 37.137 38.460 -0.618 0.000 0.965 232 Y HN 0.140 nan 8.280 nan 0.000 0.498 233 F N -1.100 118.874 119.950 0.040 0.000 2.113 233 F HA -0.160 4.345 4.527 -0.037 0.000 0.297 233 F C 2.273 178.042 175.800 -0.052 0.000 1.103 233 F CA 1.723 59.692 58.000 -0.053 0.000 1.248 233 F CB -1.340 37.732 39.000 0.120 0.000 0.999 233 F HN 0.185 nan 8.300 nan 0.000 0.475 234 F N 0.672 120.707 119.950 0.142 0.000 2.075 234 F HA -0.104 4.400 4.527 -0.038 0.000 0.297 234 F C 2.302 178.044 175.800 -0.097 0.000 1.113 234 F CA 1.560 59.591 58.000 0.051 0.000 1.218 234 F CB -0.739 38.340 39.000 0.132 0.000 0.984 234 F HN -0.100 nan 8.300 nan 0.000 0.472 235 A N -0.406 122.338 122.820 -0.126 0.000 1.929 235 A HA -0.062 4.236 4.320 -0.038 0.000 0.216 235 A C 2.242 179.696 177.584 -0.216 0.000 1.176 235 A CA 1.702 53.615 52.037 -0.207 0.000 0.628 235 A CB -0.488 18.562 19.000 0.085 0.000 0.816 235 A HN 0.592 nan 8.150 nan 0.000 0.444 236 M N -1.978 117.436 119.600 -0.310 0.000 2.447 236 M HA 0.168 4.625 4.480 -0.038 0.000 0.255 236 M C -0.613 175.431 176.300 -0.427 0.000 1.289 236 M CA 0.091 55.200 55.300 -0.319 0.000 1.128 236 M CB 0.946 33.356 32.600 -0.317 0.000 1.540 236 M HN 0.155 nan 8.290 nan 0.000 0.557 237 D N 1.645 121.719 120.400 -0.542 0.000 2.339 237 D HA 0.074 4.692 4.640 -0.038 0.000 0.241 237 D C 0.790 176.992 176.300 -0.164 0.000 1.183 237 D CA -0.025 53.784 54.000 -0.319 0.000 0.859 237 D CB 1.164 41.845 40.800 -0.199 0.000 1.067 237 D HN 0.264 nan 8.370 nan 0.000 0.484 238 I N 4.203 124.698 120.570 -0.125 0.000 2.530 238 I HA -0.191 3.957 4.170 -0.038 0.000 0.257 238 I C 1.153 177.238 176.117 -0.054 0.000 1.179 238 I CA 1.155 62.392 61.300 -0.104 0.000 1.440 238 I CB -0.117 37.836 38.000 -0.080 0.000 1.087 238 I HN 0.345 nan 8.210 nan 0.000 0.440 239 N N 0.299 118.994 118.700 -0.009 0.000 2.280 239 N HA 0.171 4.888 4.740 -0.038 0.000 0.192 239 N C 0.759 176.289 175.510 0.033 0.000 1.109 239 N CA 0.561 53.622 53.050 0.018 0.000 0.855 239 N CB 0.259 38.772 38.487 0.044 0.000 0.974 239 N HN 0.384 nan 8.380 nan 0.000 0.482 240 G N -0.244 108.590 108.800 0.057 0.000 2.522 240 G HA2 0.182 4.119 3.960 -0.038 0.000 0.304 240 G HA3 0.182 4.119 3.960 -0.038 0.000 0.304 240 G C -0.060 174.878 174.900 0.063 0.000 1.210 240 G CA -0.230 44.931 45.100 0.101 0.000 0.960 240 G HN -0.010 nan 8.290 nan 0.000 0.497 241 T N -1.001 113.614 114.554 0.101 0.000 2.934 241 T HA 0.009 4.337 4.350 -0.038 0.000 0.321 241 T C 1.489 176.310 174.700 0.200 0.000 1.080 241 T CA 0.647 62.831 62.100 0.140 0.000 1.132 241 T CB 0.305 69.283 68.868 0.182 0.000 1.039 241 T HN 0.307 nan 8.240 nan 0.000 0.543 242 S N 2.213 118.024 115.700 0.185 0.000 2.575 242 S HA 0.229 4.676 4.470 -0.038 0.000 0.215 242 S C 0.399 175.261 174.600 0.436 0.000 0.966 242 S CA -0.368 57.960 58.200 0.213 0.000 0.911 242 S CB 0.290 63.557 63.200 0.112 0.000 0.780 242 S HN 0.680 nan 8.310 nan 0.000 0.514 243 S N 0.561 116.499 115.700 0.397 0.000 2.537 243 S HA 0.665 5.112 4.470 -0.038 0.000 0.301 243 S C -1.213 173.477 174.600 0.150 0.000 1.092 243 S CA -0.630 57.733 58.200 0.271 0.000 1.048 243 S CB 1.535 64.812 63.200 0.127 0.000 1.053 243 S HN 0.527 nan 8.310 nan 0.000 0.501 244 W N 0.339 121.487 121.300 -0.254 0.000 3.624 244 W HA 0.557 5.194 4.660 -0.038 0.000 0.312 244 W C 0.144 176.532 176.519 -0.219 0.000 1.203 244 W CA -0.109 56.970 57.345 -0.443 0.000 1.225 244 W CB 1.181 29.934 29.460 -1.179 0.000 1.321 244 W HN 0.862 nan 8.180 nan 0.000 0.506 245 G N 2.431 110.772 108.800 -0.766 0.000 3.732 245 G HA2 0.033 3.971 3.960 -0.038 0.000 0.220 245 G HA3 0.033 3.971 3.960 -0.038 0.000 0.220 245 G C -0.029 174.531 174.900 -0.566 0.000 0.903 245 G CA -0.040 44.687 45.100 -0.622 0.000 0.896 245 G HN 0.934 nan 8.290 nan 0.000 0.685 246 S N 0.193 115.562 115.700 -0.552 0.000 2.589 246 S HA 0.350 4.798 4.470 -0.038 0.000 0.265 246 S C 0.991 175.374 174.600 -0.362 0.000 1.342 246 S CA 0.533 58.533 58.200 -0.333 0.000 1.005 246 S CB 1.375 64.453 63.200 -0.203 0.000 0.909 246 S HN -0.003 nan 8.310 nan 0.000 0.555 247 D N 0.273 120.549 120.400 -0.205 0.000 2.149 247 D HA -0.131 4.487 4.640 -0.038 0.000 0.198 247 D C 1.448 177.650 176.300 -0.162 0.000 0.990 247 D CA 1.621 55.520 54.000 -0.169 0.000 0.839 247 D CB -0.511 40.242 40.800 -0.079 0.000 0.948 247 D HN 0.785 nan 8.370 nan 0.000 0.460 248 Y N 1.952 122.124 120.300 -0.213 0.000 2.181 248 Y HA -0.202 4.326 4.550 -0.038 0.000 0.288 248 Y C 1.719 177.480 175.900 -0.232 0.000 1.146 248 Y CA 1.622 59.615 58.100 -0.177 0.000 1.164 248 Y CB -0.120 38.256 38.460 -0.141 0.000 0.982 248 Y HN -0.174 nan 8.280 nan 0.000 0.515 249 D N 0.315 120.426 120.400 -0.481 0.000 2.104 249 D HA -0.179 4.439 4.640 -0.038 0.000 0.194 249 D C 2.022 177.968 176.300 -0.590 0.000 0.994 249 D CA 1.754 55.318 54.000 -0.726 0.000 0.830 249 D CB -0.184 39.740 40.800 -1.461 0.000 0.959 249 D HN 0.411 nan 8.370 nan 0.000 0.452 250 K N 0.471 120.472 120.400 -0.664 0.000 2.002 250 K HA -0.097 4.201 4.320 -0.038 0.000 0.209 250 K C 2.266 178.770 176.600 -0.161 0.000 1.048 250 K CA 1.248 57.234 56.287 -0.503 0.000 0.930 250 K CB -0.285 31.825 32.500 -0.651 0.000 0.714 250 K HN -0.051 nan 8.250 nan 0.000 0.438 251 S N 0.564 116.141 115.700 -0.205 0.000 2.370 251 S HA -0.175 4.272 4.470 -0.038 0.000 0.226 251 S C 2.011 176.510 174.600 -0.169 0.000 1.033 251 S CA 1.958 60.080 58.200 -0.131 0.000 1.011 251 S CB -0.257 62.868 63.200 -0.125 0.000 0.852 251 S HN 0.225 nan 8.310 nan 0.000 0.457 252 S N 1.338 116.833 115.700 -0.342 0.000 2.368 252 S HA -0.033 4.414 4.470 -0.038 0.000 0.225 252 S C 1.723 176.217 174.600 -0.175 0.000 1.030 252 S CA 1.286 59.295 58.200 -0.318 0.000 0.999 252 S CB -0.611 62.259 63.200 -0.550 0.000 0.844 252 S HN 0.471 nan 8.310 nan 0.000 0.459 253 L N 2.301 123.467 121.223 -0.095 0.000 2.056 253 L HA -0.095 4.222 4.340 -0.038 0.000 0.207 253 L C 1.615 178.312 176.870 -0.289 0.000 1.078 253 L CA 1.813 56.559 54.840 -0.156 0.000 0.749 253 L CB -0.856 41.281 42.059 0.130 0.000 0.901 253 L HN 0.071 nan 8.230 nan 0.000 0.433 254 D N -1.030 119.372 120.400 0.003 0.000 2.133 254 D HA -0.233 4.385 4.640 -0.038 0.000 0.192 254 D C 2.395 178.688 176.300 -0.012 0.000 1.001 254 D CA 1.670 55.715 54.000 0.074 0.000 0.844 254 D CB -0.313 40.556 40.800 0.115 0.000 0.944 254 D HN 0.374 nan 8.370 nan 0.000 0.447 255 S N -0.303 115.363 115.700 -0.057 0.000 2.382 255 S HA -0.150 4.297 4.470 -0.038 0.000 0.228 255 S C 1.707 176.273 174.600 -0.056 0.000 1.027 255 S CA 1.034 59.211 58.200 -0.039 0.000 0.991 255 S CB -0.065 63.109 63.200 -0.044 0.000 0.823 255 S HN 0.243 nan 8.310 nan 0.000 0.469 256 E N -0.272 119.829 120.200 -0.165 0.000 2.077 256 E HA -0.127 4.200 4.350 -0.038 0.000 0.193 256 E C 1.688 178.242 176.600 -0.077 0.000 0.989 256 E CA 1.356 57.648 56.400 -0.181 0.000 0.800 256 E CB -0.238 29.254 29.700 -0.346 0.000 0.746 256 E HN 0.569 nan 8.360 nan 0.000 0.452 257 F N 1.530 121.487 119.950 0.011 0.000 2.259 257 F HA -0.101 4.403 4.527 -0.039 0.000 0.298 257 F C 1.994 177.836 175.800 0.070 0.000 1.088 257 F CA 0.733 58.747 58.000 0.023 0.000 1.358 257 F CB -0.560 38.420 39.000 -0.034 0.000 1.040 257 F HN -0.081 nan 8.300 nan 0.000 0.505 258 D N 0.282 120.804 120.400 0.203 0.000 2.149 258 D HA -0.151 4.467 4.640 -0.038 0.000 0.198 258 D C 2.374 178.772 176.300 0.164 0.000 0.990 258 D CA 1.400 55.496 54.000 0.160 0.000 0.839 258 D CB -0.508 40.340 40.800 0.081 0.000 0.948 258 D HN 0.224 nan 8.370 nan 0.000 0.460 259 A N 0.436 123.325 122.820 0.115 0.000 1.933 259 A HA -0.137 4.160 4.320 -0.038 0.000 0.218 259 A C 2.501 180.135 177.584 0.083 0.000 1.175 259 A CA 1.245 53.327 52.037 0.075 0.000 0.628 259 A CB -0.575 18.455 19.000 0.051 0.000 0.814 259 A HN 0.169 nan 8.150 nan 0.000 0.444 260 V N -1.788 118.230 119.914 0.173 0.000 2.407 260 V HA -0.217 3.881 4.120 -0.038 0.000 0.245 260 V C 2.279 178.505 176.094 0.220 0.000 1.041 260 V CA 1.751 64.190 62.300 0.233 0.000 1.040 260 V CB -1.049 30.966 31.823 0.320 0.000 0.671 260 V HN 0.689 nan 8.190 nan 0.000 0.455 261 Y N 1.404 121.772 120.300 0.113 0.000 2.128 261 Y HA -0.272 4.255 4.550 -0.037 0.000 0.284 261 Y C 2.687 178.609 175.900 0.038 0.000 1.154 261 Y CA 2.332 60.479 58.100 0.079 0.000 1.149 261 Y CB -0.226 38.271 38.460 0.062 0.000 0.976 261 Y HN 0.226 nan 8.280 nan 0.000 0.505 262 N N 0.205 118.967 118.700 0.104 0.000 2.188 262 N HA -0.184 4.534 4.740 -0.038 0.000 0.184 262 N C 1.820 177.248 175.510 -0.137 0.000 1.018 262 N CA 1.285 54.330 53.050 -0.008 0.000 0.858 262 N CB -0.125 38.394 38.487 0.054 0.000 0.989 262 N HN 0.243 nan 8.380 nan 0.000 0.426 263 K N 0.019 120.292 120.400 -0.213 0.000 2.031 263 K HA -0.017 4.280 4.320 -0.038 0.000 0.205 263 K C 1.249 177.536 176.600 -0.522 0.000 1.049 263 K CA 1.518 57.523 56.287 -0.470 0.000 0.939 263 K CB -0.233 31.808 32.500 -0.764 0.000 0.717 263 K HN 0.087 nan 8.250 nan 0.000 0.438 264 F N -1.417 118.493 119.950 -0.065 0.000 2.522 264 F HA 0.191 4.694 4.527 -0.040 0.000 0.275 264 F C 2.065 177.778 175.800 -0.146 0.000 0.890 264 F CA 0.113 58.068 58.000 -0.076 0.000 1.157 264 F CB -0.634 38.345 39.000 -0.036 0.000 1.117 264 F HN -0.290 nan 8.300 nan 0.000 0.787 265 V N 1.972 121.888 119.914 0.004 0.000 2.287 265 V HA -0.309 3.788 4.120 -0.038 0.000 0.248 265 V C 2.306 178.191 176.094 -0.349 0.000 1.053 265 V CA 2.424 64.629 62.300 -0.159 0.000 1.027 265 V CB -1.081 30.654 31.823 -0.146 0.000 0.646 265 V HN 0.411 nan 8.190 nan 0.000 0.447 266 K N 0.720 120.724 120.400 -0.661 0.000 2.362 266 K HA -0.114 4.183 4.320 -0.038 0.000 0.200 266 K C 1.148 177.619 176.600 -0.215 0.000 1.046 266 K CA 1.960 57.921 56.287 -0.542 0.000 0.952 266 K CB -0.467 31.675 32.500 -0.596 0.000 0.753 266 K HN 0.565 nan 8.250 nan 0.000 0.466 267 N N 0.125 118.734 118.700 -0.152 0.000 2.270 267 N HA 0.118 4.836 4.740 -0.038 0.000 0.198 267 N C 0.255 175.747 175.510 -0.029 0.000 1.117 267 N CA 0.275 53.286 53.050 -0.065 0.000 0.845 267 N CB 1.137 39.600 38.487 -0.041 0.000 0.980 267 N HN 0.454 nan 8.380 nan 0.000 0.486 268 G N 1.284 110.060 108.800 -0.040 0.000 2.176 268 G HA2 -0.302 3.636 3.960 -0.038 0.000 0.253 268 G HA3 -0.302 3.636 3.960 -0.038 0.000 0.253 268 G C 0.156 175.060 174.900 0.008 0.000 0.979 268 G CA -0.298 44.794 45.100 -0.014 0.000 0.641 268 G HN 0.309 nan 8.290 nan 0.000 0.530 269 R N 1.143 121.663 120.500 0.033 0.000 2.198 269 R HA 0.722 5.039 4.340 -0.038 0.000 0.339 269 R C 0.671 176.978 176.300 0.012 0.000 1.020 269 R CA 0.403 56.531 56.100 0.046 0.000 0.864 269 R CB 0.201 30.587 30.300 0.143 0.000 1.105 269 R HN 0.781 nan 8.270 nan 0.000 0.463 270 A N 3.346 126.150 122.820 -0.028 0.000 2.386 270 A HA 0.519 4.816 4.320 -0.038 0.000 0.248 270 A C -0.714 176.816 177.584 -0.089 0.000 1.082 270 A CA -0.389 51.620 52.037 -0.046 0.000 0.789 270 A CB 0.793 19.761 19.000 -0.055 0.000 1.025 270 A HN 0.528 nan 8.150 nan 0.000 0.490 271 V N 2.210 122.087 119.914 -0.063 0.000 2.686 271 V HA 0.419 4.516 4.120 -0.038 0.000 0.306 271 V C -0.597 175.478 176.094 -0.031 0.000 1.065 271 V CA -0.537 61.721 62.300 -0.070 0.000 0.894 271 V CB 1.784 33.600 31.823 -0.012 0.000 1.004 271 V HN 0.675 nan 8.190 nan 0.000 0.424 272 V N 5.539 125.440 119.914 -0.021 0.000 2.417 272 V HA 0.477 4.574 4.120 -0.038 0.000 0.291 272 V C -0.008 176.130 176.094 0.074 0.000 1.024 272 V CA -0.452 61.859 62.300 0.017 0.000 0.861 272 V CB 1.916 33.747 31.823 0.013 0.000 0.985 272 V HN 0.724 nan 8.190 nan 0.000 0.436 273 I N 4.482 125.114 120.570 0.105 0.000 2.260 273 I HA 0.196 4.343 4.170 -0.038 0.000 0.297 273 I C 1.644 177.839 176.117 0.130 0.000 1.143 273 I CA 0.237 61.631 61.300 0.158 0.000 1.271 273 I CB 0.718 38.847 38.000 0.214 0.000 1.461 273 I HN 0.810 nan 8.210 nan 0.000 0.530 274 G N 5.206 114.109 108.800 0.170 0.000 2.534 274 G HA2 -0.014 3.924 3.960 -0.038 0.000 0.217 274 G HA3 -0.014 3.924 3.960 -0.038 0.000 0.217 274 G C 0.494 175.344 174.900 -0.085 0.000 1.128 274 G CA 0.269 45.435 45.100 0.111 0.000 0.784 274 G HN 0.578 nan 8.290 nan 0.000 0.542 275 E N -0.805 119.226 120.200 -0.282 0.000 2.331 275 E HA 0.560 4.888 4.350 -0.038 0.000 0.275 275 E C -0.760 175.414 176.600 -0.711 0.000 0.895 275 E CA -0.786 55.304 56.400 -0.517 0.000 0.753 275 E CB 2.288 31.490 29.700 -0.830 0.000 1.216 275 E HN 0.216 nan 8.360 nan 0.000 0.434 276 M N 0.139 119.196 119.600 -0.906 0.000 3.472 276 M HA 0.838 5.296 4.480 -0.038 0.000 0.293 276 M C -0.387 175.200 176.300 -1.188 0.000 1.316 276 M CA -0.463 54.150 55.300 -1.145 0.000 0.857 276 M CB 0.958 33.168 32.600 -0.650 0.000 1.708 276 M HN 0.629 nan 8.290 nan 0.000 0.505 277 G N -0.164 108.027 108.800 -1.015 0.000 2.359 277 G HA2 0.549 4.486 3.960 -0.038 0.000 0.303 277 G HA3 0.549 4.486 3.960 -0.038 0.000 0.303 277 G C -1.629 173.095 174.900 -0.292 0.000 1.293 277 G CA -0.250 44.007 45.100 -1.406 0.000 0.964 277 G HN 2.038 nan 8.290 nan 0.000 0.531 278 S N -1.154 114.470 115.700 -0.127 0.000 2.548 278 S HA 0.800 5.247 4.470 -0.038 0.000 0.286 278 S C 0.129 174.656 174.600 -0.121 0.000 1.098 278 S CA -0.207 58.003 58.200 0.016 0.000 0.930 278 S CB 1.697 64.872 63.200 -0.041 0.000 1.070 278 S HN 1.866 nan 8.310 nan 0.000 0.480 279 I N -0.164 120.089 120.570 -0.529 0.000 3.156 279 I HA 0.545 4.692 4.170 -0.038 0.000 0.306 279 I C 0.077 175.993 176.117 -0.335 0.000 1.048 279 I CA -0.781 60.140 61.300 -0.632 0.000 1.207 279 I CB 0.465 38.001 38.000 -0.774 0.000 1.456 279 I HN 0.608 nan 8.210 nan 0.000 0.616 280 N N 2.131 120.669 118.700 -0.271 0.000 2.558 280 N HA 0.201 4.918 4.740 -0.038 0.000 0.233 280 N C -0.531 174.875 175.510 -0.173 0.000 1.038 280 N CA -0.242 52.708 53.050 -0.168 0.000 0.934 280 N CB 0.458 38.865 38.487 -0.134 0.000 1.175 280 N HN 0.558 nan 8.380 nan 0.000 0.512 281 K N 2.055 122.359 120.400 -0.160 0.000 2.577 281 K HA 0.132 4.429 4.320 -0.038 0.000 0.210 281 K C -0.004 176.562 176.600 -0.057 0.000 1.048 281 K CA -0.293 55.922 56.287 -0.121 0.000 1.188 281 K CB -0.082 32.332 32.500 -0.143 0.000 0.910 281 K HN 0.429 nan 8.250 nan 0.000 0.483 282 N N 2.434 121.108 118.700 -0.044 0.000 2.754 282 N HA -0.154 4.564 4.740 -0.038 0.000 0.248 282 N C -1.376 174.146 175.510 0.021 0.000 1.093 282 N CA 0.797 53.840 53.050 -0.011 0.000 0.699 282 N CB -1.307 37.172 38.487 -0.013 0.000 1.016 282 N HN 0.510 nan 8.380 nan 0.000 0.552 283 N N -2.138 116.585 118.700 0.038 0.000 2.757 283 N HA 0.245 4.963 4.740 -0.038 0.000 0.296 283 N C 0.578 176.168 175.510 0.133 0.000 1.874 283 N CA -0.124 52.982 53.050 0.093 0.000 0.885 283 N CB -0.012 38.549 38.487 0.124 0.000 1.242 283 N HN -0.013 nan 8.380 nan 0.000 0.488 284 T N 0.219 114.836 114.554 0.105 0.000 2.720 284 T HA -0.147 4.180 4.350 -0.038 0.000 0.268 284 T C 1.896 176.686 174.700 0.150 0.000 1.037 284 T CA 2.059 64.229 62.100 0.117 0.000 1.144 284 T CB -0.112 68.807 68.868 0.085 0.000 0.864 284 T HN 0.600 nan 8.240 nan 0.000 0.444 285 A N 1.288 124.191 122.820 0.140 0.000 1.902 285 A HA 0.160 4.457 4.320 -0.038 0.000 0.217 285 A C 2.627 180.330 177.584 0.199 0.000 1.181 285 A CA 1.831 53.956 52.037 0.146 0.000 0.623 285 A CB -1.031 18.039 19.000 0.116 0.000 0.818 285 A HN 0.515 nan 8.150 nan 0.000 0.443 286 A N -0.227 122.742 122.820 0.247 0.000 1.898 286 A HA -0.122 4.176 4.320 -0.038 0.000 0.216 286 A C 2.231 180.072 177.584 0.428 0.000 1.181 286 A CA 1.411 53.646 52.037 0.330 0.000 0.620 286 A CB -0.408 18.852 19.000 0.434 0.000 0.819 286 A HN 0.546 nan 8.150 nan 0.000 0.442 287 R N -0.742 120.031 120.500 0.455 0.000 2.115 287 R HA -0.025 4.292 4.340 -0.038 0.000 0.230 287 R C 1.971 178.489 176.300 0.362 0.000 1.111 287 R CA 1.177 57.562 56.100 0.475 0.000 0.976 287 R CB -0.448 30.055 30.300 0.339 0.000 0.870 287 R HN 0.381 nan 8.270 nan 0.000 0.445 288 V N 0.581 120.653 119.914 0.263 0.000 2.261 288 V HA -0.252 3.846 4.120 -0.038 0.000 0.246 288 V C 2.117 178.348 176.094 0.228 0.000 1.047 288 V CA 2.245 64.670 62.300 0.208 0.000 1.015 288 V CB -0.530 31.383 31.823 0.151 0.000 0.642 288 V HN 0.388 nan 8.190 nan 0.000 0.446 289 T N -0.934 113.771 114.554 0.252 0.000 2.684 289 T HA -0.276 4.052 4.350 -0.038 0.000 0.267 289 T C 1.867 176.742 174.700 0.291 0.000 1.036 289 T CA 1.980 64.259 62.100 0.298 0.000 1.148 289 T CB -0.473 68.602 68.868 0.346 0.000 0.863 289 T HN 0.634 nan 8.240 nan 0.000 0.436 290 H N 1.186 120.273 119.070 0.029 0.000 2.326 290 H HA 0.036 4.569 4.556 -0.038 0.000 0.301 290 H C 2.421 177.716 175.328 -0.054 0.000 1.081 290 H CA 1.596 57.339 56.048 -0.509 0.000 1.334 290 H CB -0.297 29.062 29.762 -0.673 0.000 1.385 290 H HN 0.347 nan 8.280 nan 0.000 0.504 291 A N 0.972 123.901 122.820 0.183 0.000 1.902 291 A HA -0.196 4.101 4.320 -0.038 0.000 0.217 291 A C 2.424 180.203 177.584 0.326 0.000 1.181 291 A CA 1.773 53.999 52.037 0.315 0.000 0.623 291 A CB -0.650 18.593 19.000 0.405 0.000 0.818 291 A HN 0.670 nan 8.150 nan 0.000 0.443 292 E N -1.843 118.499 120.200 0.236 0.000 2.072 292 E HA -0.217 4.111 4.350 -0.038 0.000 0.191 292 E C 1.854 178.557 176.600 0.172 0.000 0.985 292 E CA 1.253 57.763 56.400 0.182 0.000 0.801 292 E CB -0.307 29.485 29.700 0.153 0.000 0.750 292 E HN 0.697 nan 8.360 nan 0.000 0.452 293 Y N -0.347 120.016 120.300 0.104 0.000 2.200 293 Y HA -0.278 4.250 4.550 -0.038 0.000 0.290 293 Y C 2.073 178.051 175.900 0.131 0.000 1.137 293 Y CA 1.930 60.111 58.100 0.134 0.000 1.163 293 Y CB -0.338 38.287 38.460 0.275 0.000 0.988 293 Y HN 0.196 nan 8.280 nan 0.000 0.518 294 Y N 0.212 120.540 120.300 0.046 0.000 2.097 294 Y HA -0.317 4.211 4.550 -0.038 0.000 0.282 294 Y C 2.489 178.416 175.900 0.045 0.000 1.152 294 Y CA 1.757 59.913 58.100 0.093 0.000 1.136 294 Y CB -1.040 37.383 38.460 -0.063 0.000 0.975 294 Y HN 0.165 nan 8.280 nan 0.000 0.498 295 A N 0.750 123.762 122.820 0.320 0.000 1.883 295 A HA -0.267 4.031 4.320 -0.038 0.000 0.217 295 A C 2.243 179.757 177.584 -0.117 0.000 1.186 295 A CA 2.531 54.592 52.037 0.039 0.000 0.624 295 A CB -0.807 18.078 19.000 -0.193 0.000 0.822 295 A HN 0.654 nan 8.150 nan 0.000 0.444 296 K N -1.120 119.192 120.400 -0.146 0.000 2.155 296 K HA -0.012 4.286 4.320 -0.038 0.000 0.203 296 K C 2.137 178.574 176.600 -0.271 0.000 1.052 296 K CA 1.588 57.750 56.287 -0.210 0.000 0.948 296 K CB -0.396 31.982 32.500 -0.204 0.000 0.728 296 K HN 0.265 nan 8.250 nan 0.000 0.448 297 S N 0.625 116.121 115.700 -0.340 0.000 2.368 297 S HA -0.051 4.396 4.470 -0.038 0.000 0.224 297 S C 2.167 176.579 174.600 -0.312 0.000 1.029 297 S CA 0.976 59.018 58.200 -0.264 0.000 0.988 297 S CB -0.392 62.741 63.200 -0.111 0.000 0.838 297 S HN 0.507 nan 8.310 nan 0.000 0.462 298 A N 1.408 123.861 122.820 -0.613 0.000 1.877 298 A HA -0.054 4.243 4.320 -0.038 0.000 0.216 298 A C 2.073 179.393 177.584 -0.441 0.000 1.186 298 A CA 2.078 53.525 52.037 -0.983 0.000 0.620 298 A CB -0.779 17.669 19.000 -0.919 0.000 0.822 298 A HN 0.521 nan 8.150 nan 0.000 0.443 299 K N 0.382 120.610 120.400 -0.287 0.000 2.097 299 K HA 0.013 4.310 4.320 -0.038 0.000 0.206 299 K C 1.808 178.314 176.600 -0.158 0.000 1.049 299 K CA 1.556 57.729 56.287 -0.190 0.000 0.933 299 K CB -0.592 31.807 32.500 -0.169 0.000 0.717 299 K HN 0.335 nan 8.250 nan 0.000 0.442 300 A N 0.056 122.769 122.820 -0.178 0.000 2.125 300 A HA -0.055 4.242 4.320 -0.038 0.000 0.219 300 A C 1.464 178.945 177.584 -0.173 0.000 1.156 300 A CA 1.226 53.168 52.037 -0.157 0.000 0.671 300 A CB -0.260 18.643 19.000 -0.161 0.000 0.794 300 A HN 0.239 nan 8.150 nan 0.000 0.459 301 R N -1.501 118.908 120.500 -0.151 0.000 2.507 301 R HA 0.333 4.650 4.340 -0.038 0.000 0.298 301 R C 1.109 177.497 176.300 0.146 0.000 0.999 301 R CA 0.689 56.763 56.100 -0.044 0.000 1.082 301 R CB 0.021 30.336 30.300 0.026 0.000 1.246 301 R HN 0.587 nan 8.270 nan 0.000 0.553 302 G N 0.303 109.122 108.800 0.031 0.000 2.148 302 G HA2 -0.280 3.658 3.960 -0.038 0.000 0.254 302 G HA3 -0.280 3.658 3.960 -0.038 0.000 0.254 302 G C -0.060 174.831 174.900 -0.015 0.000 0.981 302 G CA -0.024 45.097 45.100 0.035 0.000 0.670 302 G HN 0.222 nan 8.290 nan 0.000 0.528 303 L N 0.815 121.998 121.223 -0.067 0.000 2.334 303 L HA 0.573 4.890 4.340 -0.038 0.000 0.277 303 L C 0.405 177.222 176.870 -0.089 0.000 1.075 303 L CA -0.528 54.264 54.840 -0.080 0.000 0.804 303 L CB 1.644 43.616 42.059 -0.145 0.000 1.174 303 L HN 0.045 nan 8.230 nan 0.000 0.438 304 T N 3.838 118.363 114.554 -0.049 0.000 2.756 304 T HA 0.396 4.723 4.350 -0.038 0.000 0.290 304 T C -2.465 172.264 174.700 0.049 0.000 0.985 304 T CA -1.165 60.918 62.100 -0.028 0.000 0.955 304 T CB 1.371 70.209 68.868 -0.050 0.000 0.930 304 T HN 0.329 nan 8.240 nan 0.000 0.451 305 P HA 0.580 nan 4.420 nan 0.000 0.290 305 P C -0.907 176.597 177.300 0.339 0.000 1.275 305 P CA -0.728 62.524 63.100 0.252 0.000 0.841 305 P CB 1.138 33.083 31.700 0.408 0.000 1.042 306 I N 1.549 122.284 120.570 0.276 0.000 2.468 306 I HA 0.263 4.410 4.170 -0.038 0.000 0.285 306 I C -0.008 176.218 176.117 0.182 0.000 1.039 306 I CA -0.796 60.676 61.300 0.286 0.000 1.074 306 I CB 1.596 39.698 38.000 0.171 0.000 1.228 306 I HN 0.336 nan 8.210 nan 0.000 0.436 307 W N 7.572 128.915 121.300 0.072 0.000 2.253 307 W HA 0.037 4.675 4.660 -0.037 0.000 0.322 307 W C -0.401 176.008 176.519 -0.184 0.000 1.342 307 W CA -0.272 56.986 57.345 -0.145 0.000 1.218 307 W CB 1.247 30.615 29.460 -0.154 0.000 1.205 307 W HN 0.637 nan 8.180 nan 0.000 0.551 308 W N 8.978 129.960 121.300 -0.530 0.000 2.437 308 W HA 0.114 4.752 4.660 -0.037 0.000 0.312 308 W C -0.805 175.661 176.519 -0.088 0.000 1.242 308 W CA -0.019 57.102 57.345 -0.373 0.000 1.340 308 W CB 0.509 29.695 29.460 -0.457 0.000 1.327 308 W HN 0.283 nan 8.180 nan 0.000 0.476 309 D N 5.944 125.828 120.400 -0.860 0.000 2.453 309 D HA 0.020 4.638 4.640 -0.038 0.000 0.238 309 D C 0.653 176.475 176.300 -0.798 0.000 1.088 309 D CA -0.189 53.482 54.000 -0.548 0.000 0.854 309 D CB 0.770 41.230 40.800 -0.565 0.000 1.076 309 D HN 0.495 nan 8.370 nan 0.000 0.533 310 N N 2.634 121.079 118.700 -0.425 0.000 2.270 310 N HA 0.122 4.840 4.740 -0.038 0.000 0.198 310 N C 1.274 176.800 175.510 0.028 0.000 1.117 310 N CA 0.268 53.181 53.050 -0.228 0.000 0.845 310 N CB 0.385 38.958 38.487 0.144 0.000 0.980 310 N HN 0.538 nan 8.380 nan 0.000 0.486 311 G N -0.365 108.477 108.800 0.070 0.000 2.153 311 G HA2 -0.315 3.622 3.960 -0.038 0.000 0.252 311 G HA3 -0.315 3.622 3.960 -0.038 0.000 0.252 311 G C -0.823 174.210 174.900 0.221 0.000 0.994 311 G CA 0.565 45.748 45.100 0.139 0.000 0.698 311 G HN 0.536 nan 8.290 nan 0.000 0.521 312 Y N 1.134 121.484 120.300 0.084 0.000 2.338 312 Y HA 0.553 5.080 4.550 -0.038 0.000 0.328 312 Y C 0.688 176.635 175.900 0.078 0.000 0.965 312 Y CA -1.541 56.603 58.100 0.073 0.000 1.208 312 Y CB 1.753 40.262 38.460 0.082 0.000 1.132 312 Y HN 0.460 nan 8.280 nan 0.000 0.469 313 S N 2.805 118.444 115.700 -0.102 0.000 2.819 313 S HA 0.221 4.668 4.470 -0.038 0.000 0.249 313 S C -0.633 173.836 174.600 -0.217 0.000 1.030 313 S CA -0.317 57.808 58.200 -0.125 0.000 1.052 313 S CB -0.460 62.745 63.200 0.009 0.000 1.017 313 S HN 0.208 nan 8.310 nan 0.000 0.576 314 V N 3.239 122.911 119.914 -0.404 0.000 2.485 314 V HA 0.472 4.569 4.120 -0.038 0.000 0.287 314 V C 1.097 177.046 176.094 -0.242 0.000 1.022 314 V CA -0.047 62.090 62.300 -0.272 0.000 1.067 314 V CB -0.385 31.293 31.823 -0.242 0.000 0.967 314 V HN 0.661 nan 8.190 nan 0.000 0.479 315 A N 4.652 127.391 122.820 -0.135 0.000 2.546 315 A HA 0.484 4.782 4.320 -0.038 0.000 0.243 315 A C 1.537 179.059 177.584 -0.103 0.000 1.063 315 A CA 0.601 52.573 52.037 -0.107 0.000 0.757 315 A CB -0.425 18.540 19.000 -0.059 0.000 0.991 315 A HN 2.169 nan 8.150 nan 0.000 0.503 316 G N 1.558 110.292 108.800 -0.111 0.000 2.175 316 G HA2 -0.172 3.766 3.960 -0.038 0.000 0.244 316 G HA3 -0.172 3.766 3.960 -0.038 0.000 0.244 316 G C 0.133 174.978 174.900 -0.091 0.000 0.982 316 G CA 0.472 45.520 45.100 -0.086 0.000 0.641 316 G HN 0.745 nan 8.290 nan 0.000 0.527 317 K N 0.387 120.705 120.400 -0.137 0.000 2.203 317 K HA 0.792 5.090 4.320 -0.038 0.000 0.251 317 K C 0.560 177.080 176.600 -0.133 0.000 0.944 317 K CA -0.023 56.201 56.287 -0.104 0.000 0.829 317 K CB 1.941 34.389 32.500 -0.087 0.000 1.125 317 K HN 0.623 nan 8.250 nan 0.000 0.430 318 A N 1.668 124.456 122.820 -0.054 0.000 2.466 318 A HA 0.132 4.429 4.320 -0.038 0.000 0.238 318 A C 0.246 177.811 177.584 -0.031 0.000 1.074 318 A CA 0.317 52.314 52.037 -0.068 0.000 0.774 318 A CB -0.060 18.932 19.000 -0.013 0.000 1.015 318 A HN 0.828 nan 8.150 nan 0.000 0.498 319 E N -1.062 119.065 120.200 -0.121 0.000 3.286 319 E HA -0.164 4.163 4.350 -0.038 0.000 0.292 319 E C 0.272 176.889 176.600 0.029 0.000 0.928 319 E CA 1.444 57.860 56.400 0.028 0.000 0.982 319 E CB -2.670 27.178 29.700 0.246 0.000 1.500 319 E HN 1.061 nan 8.360 nan 0.000 0.441 320 T N -1.731 112.640 114.554 -0.305 0.000 4.098 320 T HA 0.457 4.785 4.350 -0.038 0.000 0.291 320 T C 0.882 175.467 174.700 -0.192 0.000 1.440 320 T CA -0.488 61.429 62.100 -0.305 0.000 1.164 320 T CB -1.013 67.567 68.868 -0.480 0.000 1.313 320 T HN 0.029 nan 8.240 nan 0.000 0.951 321 F N 1.371 121.425 119.950 0.174 0.000 2.743 321 F HA 0.305 4.810 4.527 -0.037 0.000 0.297 321 F C 2.018 178.044 175.800 0.376 0.000 1.131 321 F CA -0.658 57.511 58.000 0.282 0.000 1.426 321 F CB -0.095 39.115 39.000 0.351 0.000 1.116 321 F HN 0.560 nan 8.300 nan 0.000 0.583 322 G N 1.380 110.404 108.800 0.373 0.000 2.340 322 G HA2 0.307 4.244 3.960 -0.038 0.000 0.245 322 G HA3 0.307 4.244 3.960 -0.038 0.000 0.245 322 G C 0.788 175.865 174.900 0.294 0.000 1.294 322 G CA -0.183 45.097 45.100 0.301 0.000 0.896 322 G HN 0.507 nan 8.290 nan 0.000 0.522 323 I N -0.155 120.619 120.570 0.340 0.000 4.456 323 I HA 0.488 4.635 4.170 -0.038 0.000 0.329 323 I C -0.069 176.317 176.117 0.447 0.000 1.313 323 I CA -0.445 61.051 61.300 0.327 0.000 1.205 323 I CB 0.456 38.556 38.000 0.166 0.000 1.179 323 I HN 0.287 nan 8.210 nan 0.000 0.419 324 F N 3.593 123.632 119.950 0.148 0.000 2.420 324 F HA 0.506 5.010 4.527 -0.038 0.000 0.342 324 F C -0.023 175.657 175.800 -0.201 0.000 1.113 324 F CA -1.121 56.675 58.000 -0.340 0.000 1.059 324 F CB 0.948 39.509 39.000 -0.732 0.000 1.128 324 F HN -0.085 nan 8.300 nan 0.000 0.475 325 N N 6.133 124.257 118.700 -0.960 0.000 2.469 325 N HA 0.170 4.887 4.740 -0.038 0.000 0.239 325 N C 0.830 175.684 175.510 -1.093 0.000 1.053 325 N CA 0.002 52.616 53.050 -0.726 0.000 0.937 325 N CB 0.609 38.829 38.487 -0.446 0.000 1.163 325 N HN 0.804 nan 8.380 nan 0.000 0.509 326 R N 1.358 121.463 120.500 -0.658 0.000 2.075 326 R HA -0.029 4.288 4.340 -0.038 0.000 0.232 326 R C 1.756 177.887 176.300 -0.282 0.000 1.126 326 R CA 1.183 57.036 56.100 -0.412 0.000 0.963 326 R CB -0.002 30.270 30.300 -0.047 0.000 0.858 326 R HN 0.424 nan 8.270 nan 0.000 0.435 327 S N 0.934 116.504 115.700 -0.217 0.000 2.382 327 S HA -0.056 4.391 4.470 -0.038 0.000 0.228 327 S C 1.348 175.851 174.600 -0.162 0.000 1.027 327 S CA 1.200 59.315 58.200 -0.142 0.000 0.991 327 S CB -0.106 63.037 63.200 -0.096 0.000 0.823 327 S HN 0.329 nan 8.310 nan 0.000 0.469 328 N N 0.362 118.924 118.700 -0.230 0.000 2.373 328 N HA 0.199 4.916 4.740 -0.038 0.000 0.181 328 N C -0.016 175.358 175.510 -0.227 0.000 1.082 328 N CA 0.082 53.015 53.050 -0.195 0.000 0.885 328 N CB -0.020 38.358 38.487 -0.181 0.000 0.977 328 N HN 0.034 nan 8.380 nan 0.000 0.462 329 L N 0.758 121.759 121.223 -0.370 0.000 3.865 329 L HA -0.205 4.112 4.340 -0.038 0.000 0.408 329 L C 0.098 176.804 176.870 -0.273 0.000 1.209 329 L CA 0.912 55.567 54.840 -0.308 0.000 0.940 329 L CB -2.790 39.219 42.059 -0.083 0.000 1.971 329 L HN 0.344 nan 8.230 nan 0.000 0.899 330 T N -5.538 108.752 114.554 -0.439 0.000 2.910 330 T HA 0.674 5.002 4.350 -0.038 0.000 0.287 330 T C -0.445 174.009 174.700 -0.410 0.000 1.050 330 T CA -0.825 61.139 62.100 -0.226 0.000 1.011 330 T CB 1.316 70.132 68.868 -0.087 0.000 1.195 330 T HN 0.143 nan 8.240 nan 0.000 0.540 331 W N 1.099 122.404 121.300 0.009 0.000 2.335 331 W HA 0.415 5.052 4.660 -0.038 0.000 0.307 331 W C 0.479 176.998 176.519 -0.000 0.000 1.117 331 W CA -0.489 56.890 57.345 0.056 0.000 1.228 331 W CB 0.871 30.400 29.460 0.115 0.000 1.240 331 W HN 0.719 nan 8.180 nan 0.000 0.468 332 D N 2.600 123.084 120.400 0.140 0.000 2.219 332 D HA -0.025 4.592 4.640 -0.038 0.000 0.205 332 D C 0.841 177.222 176.300 0.135 0.000 0.970 332 D CA 0.937 54.991 54.000 0.091 0.000 0.851 332 D CB 0.275 41.101 40.800 0.043 0.000 0.943 332 D HN 0.279 nan 8.370 nan 0.000 0.488 333 A N 0.519 123.466 122.820 0.212 0.000 3.105 333 A HA 0.390 4.687 4.320 -0.038 0.000 0.336 333 A C -1.858 175.808 177.584 0.137 0.000 1.042 333 A CA -0.980 51.145 52.037 0.148 0.000 0.851 333 A CB 0.916 19.985 19.000 0.114 0.000 1.068 333 A HN -0.111 nan 8.150 nan 0.000 0.477 334 P HA -0.111 nan 4.420 nan 0.000 0.217 334 P C 0.980 178.256 177.300 -0.039 0.000 1.151 334 P CA 1.277 64.410 63.100 0.054 0.000 0.828 334 P CB 0.401 32.152 31.700 0.084 0.000 0.788 335 E N -0.375 119.828 120.200 0.004 0.000 2.072 335 E HA -0.099 4.228 4.350 -0.038 0.000 0.191 335 E C 2.062 178.659 176.600 -0.005 0.000 0.985 335 E CA 0.914 57.315 56.400 0.002 0.000 0.801 335 E CB -1.061 28.661 29.700 0.036 0.000 0.750 335 E HN -0.005 nan 8.360 nan 0.000 0.452 336 V N 1.299 121.212 119.914 -0.002 0.000 2.261 336 V HA -0.277 3.820 4.120 -0.038 0.000 0.246 336 V C 2.291 178.312 176.094 -0.121 0.000 1.047 336 V CA 1.782 64.070 62.300 -0.021 0.000 1.015 336 V CB -0.496 31.311 31.823 -0.027 0.000 0.642 336 V HN 0.400 nan 8.190 nan 0.000 0.446 337 M N 0.370 119.845 119.600 -0.208 0.000 2.082 337 M HA -0.235 4.223 4.480 -0.038 0.000 0.258 337 M C 2.186 178.335 176.300 -0.253 0.000 1.069 337 M CA 2.079 57.197 55.300 -0.303 0.000 1.102 337 M CB -0.709 31.534 32.600 -0.595 0.000 1.336 337 M HN 0.318 nan 8.290 nan 0.000 0.404 338 K N -0.158 120.103 120.400 -0.233 0.000 2.097 338 K HA -0.048 4.249 4.320 -0.038 0.000 0.205 338 K C 2.077 178.610 176.600 -0.111 0.000 1.050 338 K CA 1.367 57.535 56.287 -0.199 0.000 0.938 338 K CB -0.300 32.106 32.500 -0.155 0.000 0.718 338 K HN 0.456 nan 8.250 nan 0.000 0.442 339 A N 1.236 124.035 122.820 -0.036 0.000 1.902 339 A HA -0.178 4.119 4.320 -0.038 0.000 0.217 339 A C 1.987 179.611 177.584 0.067 0.000 1.181 339 A CA 1.134 53.188 52.037 0.028 0.000 0.623 339 A CB -0.656 18.394 19.000 0.083 0.000 0.818 339 A HN 0.311 nan 8.150 nan 0.000 0.443 340 F N 0.995 120.895 119.950 -0.084 0.000 2.069 340 F HA -0.190 4.314 4.527 -0.038 0.000 0.298 340 F C 2.020 177.742 175.800 -0.130 0.000 1.113 340 F CA 1.477 59.446 58.000 -0.052 0.000 1.214 340 F CB -0.233 38.744 39.000 -0.040 0.000 0.978 340 F HN 0.143 nan 8.300 nan 0.000 0.474 341 I N 0.746 121.158 120.570 -0.262 0.000 2.208 341 I HA -0.306 3.841 4.170 -0.038 0.000 0.245 341 I C 2.433 178.372 176.117 -0.296 0.000 1.097 341 I CA 1.564 62.609 61.300 -0.425 0.000 1.363 341 I CB -1.504 36.221 38.000 -0.458 0.000 1.051 341 I HN 0.246 nan 8.210 nan 0.000 0.413 342 K N 0.988 121.272 120.400 -0.193 0.000 2.063 342 K HA -0.155 4.142 4.320 -0.038 0.000 0.208 342 K C 2.132 178.655 176.600 -0.129 0.000 1.048 342 K CA 1.647 57.853 56.287 -0.135 0.000 0.928 342 K CB -0.382 32.070 32.500 -0.081 0.000 0.713 342 K HN 0.355 nan 8.250 nan 0.000 0.442 343 G N 1.292 110.015 108.800 -0.127 0.000 2.443 343 G HA2 -0.165 3.772 3.960 -0.038 0.000 0.219 343 G HA3 -0.165 3.772 3.960 -0.038 0.000 0.219 343 G C 1.406 176.199 174.900 -0.178 0.000 1.131 343 G CA 0.380 45.409 45.100 -0.118 0.000 0.775 343 G HN 0.201 nan 8.290 nan 0.000 0.547 344 I N 1.318 121.732 120.570 -0.261 0.000 2.315 344 I HA 0.076 4.223 4.170 -0.038 0.000 0.248 344 I C 2.023 178.028 176.117 -0.186 0.000 1.117 344 I CA 1.357 62.498 61.300 -0.265 0.000 1.404 344 I CB -1.590 36.198 38.000 -0.353 0.000 1.071 344 I HN 0.358 nan 8.210 nan 0.000 0.419 345 G N 0.021 108.723 108.800 -0.164 0.000 2.645 345 G HA2 0.049 3.986 3.960 -0.038 0.000 0.239 345 G HA3 0.049 3.986 3.960 -0.038 0.000 0.239 345 G C 0.061 174.892 174.900 -0.115 0.000 1.331 345 G CA -0.227 44.799 45.100 -0.122 0.000 0.890 345 G HN 0.901 nan 8.290 nan 0.000 0.572 346 G N -3.057 105.690 108.800 -0.087 0.000 2.441 346 G HA2 0.699 4.637 3.960 -0.038 0.000 0.294 346 G HA3 0.699 4.637 3.960 -0.038 0.000 0.294 346 G C 0.522 175.390 174.900 -0.054 0.000 1.393 346 G CA 0.857 45.913 45.100 -0.073 0.000 0.796 346 G HN 2.125 nan 8.290 nan 0.000 0.494 347 S N -1.254 114.421 115.700 -0.042 0.000 2.556 347 S HA 0.534 4.981 4.470 -0.038 0.000 0.216 347 S C 0.801 175.386 174.600 -0.026 0.000 0.970 347 S CA 0.700 58.882 58.200 -0.031 0.000 0.912 347 S CB 0.173 63.359 63.200 -0.023 0.000 0.790 347 S HN 0.683 nan 8.310 nan 0.000 0.504 348 S N 0.000 115.682 115.700 -0.029 0.000 2.498 348 S HA 0.000 4.447 4.470 -0.038 0.000 0.327 348 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 348 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 348 S HN 0.000 nan 8.310 nan 0.000 0.517