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 1bxz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLSIG KVGWIEKEKP APGPFDAIVR PLAVAPCTSD IHTVFEGAIG DATA SEQUENCE ERHNMILGHE AVGEVVEVGS EVKDFKPGDR VVVPAITPDW RTSEVQRGYH DATA SEQUENCE QHSGGMLAGW KFSNVKDGVF GEFFHVNDAD MNLAHLPKEI PLEAAVMIPD DATA SEQUENCE MMTTGFHGAE LADIELGATV AVLGIGPVGL MAVAGAKLRG AGRIIAVGSR DATA SEQUENCE PVCVDAAKYY GATDIVNYKD GPIESQIMNL TEGKGVDAAI IAGGNADIMA DATA SEQUENCE TAVKIVKPGG TIANVNYFGE GEVLPVPRLE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RMERLIDLVF YKRVDPSKLV THVFRGFDNI EKAFMLMKDK PKDLIKPVVI DATA SEQUENCE LA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.386 176.300 0.143 0.000 1.140 1 M CA 0.000 55.388 55.300 0.147 0.000 0.988 1 M CB 0.000 32.720 32.600 0.199 0.000 1.302 2 K N 1.616 122.105 120.400 0.148 0.000 2.138 2 K HA 0.843 5.143 4.320 -0.034 0.000 0.263 2 K C -0.795 176.014 176.600 0.348 0.000 0.965 2 K CA -0.253 56.154 56.287 0.200 0.000 0.868 2 K CB 1.831 34.371 32.500 0.065 0.000 1.083 2 K HN 0.800 nan 8.250 nan 0.000 0.443 3 G N 3.069 112.130 108.800 0.435 0.000 2.752 3 G HA2 0.253 4.193 3.960 -0.034 0.000 0.298 3 G HA3 0.253 4.193 3.960 -0.034 0.000 0.298 3 G C -2.066 172.835 174.900 0.002 0.000 1.434 3 G CA -0.776 44.502 45.100 0.298 0.000 1.004 3 G HN 0.506 nan 8.290 nan 0.000 0.560 4 F N 2.784 122.336 119.950 -0.663 0.000 2.438 4 F HA 0.667 5.173 4.527 -0.034 0.000 0.360 4 F C 0.476 176.009 175.800 -0.444 0.000 1.118 4 F CA 0.101 57.478 58.000 -1.038 0.000 1.164 4 F CB 0.670 38.770 39.000 -1.499 0.000 1.131 4 F HN 0.713 nan 8.300 nan 0.000 0.527 5 A N 6.648 128.980 122.820 -0.814 0.000 2.475 5 A HA 0.702 5.002 4.320 -0.034 0.000 0.281 5 A C -1.140 176.080 177.584 -0.608 0.000 1.263 5 A CA -1.055 50.661 52.037 -0.535 0.000 0.776 5 A CB 1.367 20.208 19.000 -0.265 0.000 1.347 5 A HN 0.767 nan 8.150 nan 0.000 0.443 6 M N 1.485 120.867 119.600 -0.363 0.000 2.113 6 M HA 0.407 4.867 4.480 -0.034 0.000 0.352 6 M C -0.746 175.410 176.300 -0.241 0.000 1.170 6 M CA -0.361 54.760 55.300 -0.300 0.000 1.053 6 M CB 0.385 32.867 32.600 -0.198 0.000 1.601 6 M HN 0.696 nan 8.290 nan 0.000 0.459 7 L N 2.402 123.482 121.223 -0.237 0.000 2.115 7 L HA 0.240 4.560 4.340 -0.034 0.000 0.200 7 L C 1.105 177.845 176.870 -0.217 0.000 1.094 7 L CA 0.274 55.011 54.840 -0.172 0.000 0.769 7 L CB -0.382 41.593 42.059 -0.140 0.000 0.931 7 L HN 0.744 nan 8.230 nan 0.000 0.455 8 S N -1.496 114.060 115.700 -0.241 0.000 2.704 8 S HA 0.515 4.965 4.470 -0.034 0.000 0.296 8 S C -0.443 173.994 174.600 -0.270 0.000 1.138 8 S CA -0.812 57.197 58.200 -0.318 0.000 0.875 8 S CB 0.967 64.049 63.200 -0.197 0.000 1.151 8 S HN 0.082 nan 8.310 nan 0.000 0.500 9 I N 2.057 122.484 120.570 -0.238 0.000 2.815 9 I HA 0.214 4.363 4.170 -0.034 0.000 0.291 9 I C 1.756 177.727 176.117 -0.244 0.000 1.209 9 I CA 1.287 62.471 61.300 -0.194 0.000 1.431 9 I CB -0.034 37.899 38.000 -0.111 0.000 1.351 9 I HN 1.079 nan 8.210 nan 0.000 0.585 10 G N 4.534 113.103 108.800 -0.384 0.000 2.196 10 G HA2 -0.309 3.630 3.960 -0.034 0.000 0.268 10 G HA3 -0.309 3.630 3.960 -0.034 0.000 0.268 10 G C 0.167 174.734 174.900 -0.556 0.000 0.975 10 G CA 0.219 44.978 45.100 -0.567 0.000 0.648 10 G HN 0.656 nan 8.290 nan 0.000 0.538 11 K N 0.020 120.179 120.400 -0.402 0.000 2.463 11 K HA 0.626 4.925 4.320 -0.034 0.000 0.255 11 K C -0.053 176.403 176.600 -0.239 0.000 0.942 11 K CA -0.477 55.659 56.287 -0.253 0.000 0.814 11 K CB 2.991 35.394 32.500 -0.161 0.000 1.122 11 K HN 0.568 nan 8.250 nan 0.000 0.425 12 V N -1.411 118.400 119.914 -0.172 0.000 3.126 12 V HA 1.021 5.121 4.120 -0.034 0.000 0.314 12 V C -0.111 175.810 176.094 -0.288 0.000 1.138 12 V CA -0.755 61.353 62.300 -0.320 0.000 1.034 12 V CB 1.822 33.448 31.823 -0.327 0.000 1.075 12 V HN 0.870 nan 8.190 nan 0.000 0.442 13 G N -0.515 107.917 108.800 -0.612 0.000 2.386 13 G HA2 0.340 4.280 3.960 -0.034 0.000 0.302 13 G HA3 0.340 4.280 3.960 -0.034 0.000 0.302 13 G C -1.649 173.083 174.900 -0.281 0.000 1.629 13 G CA -0.889 44.065 45.100 -0.243 0.000 0.917 13 G HN 1.006 nan 8.290 nan 0.000 0.676 14 W N 1.160 122.443 121.300 -0.029 0.000 2.223 14 W HA 0.508 5.147 4.660 -0.034 0.000 0.334 14 W C 1.253 177.764 176.519 -0.014 0.000 1.334 14 W CA 0.432 57.796 57.345 0.032 0.000 1.246 14 W CB 0.354 29.897 29.460 0.137 0.000 1.184 14 W HN 0.607 nan 8.180 nan 0.000 0.563 15 I N -1.489 119.194 120.570 0.188 0.000 3.466 15 I HA 0.685 4.835 4.170 -0.034 0.000 0.311 15 I C -0.975 175.222 176.117 0.133 0.000 1.155 15 I CA -1.563 59.803 61.300 0.111 0.000 0.959 15 I CB 2.492 40.505 38.000 0.023 0.000 1.332 15 I HN 0.243 nan 8.210 nan 0.000 0.483 16 E N 1.440 121.692 120.200 0.088 0.000 2.241 16 E HA 0.503 4.832 4.350 -0.034 0.000 0.263 16 E C -1.503 175.134 176.600 0.062 0.000 0.882 16 E CA -0.809 55.642 56.400 0.085 0.000 0.769 16 E CB 2.532 32.274 29.700 0.070 0.000 1.185 16 E HN 0.424 nan 8.360 nan 0.000 0.415 17 K N 1.326 121.768 120.400 0.070 0.000 2.352 17 K HA 0.313 4.612 4.320 -0.034 0.000 0.240 17 K C -0.642 175.991 176.600 0.055 0.000 1.017 17 K CA -0.934 55.385 56.287 0.054 0.000 0.851 17 K CB 2.134 34.667 32.500 0.054 0.000 1.261 17 K HN 0.397 nan 8.250 nan 0.000 0.451 18 E N 2.015 122.237 120.200 0.037 0.000 2.338 18 E HA -0.008 4.321 4.350 -0.034 0.000 0.272 18 E C -0.708 175.908 176.600 0.027 0.000 1.029 18 E CA -0.256 56.158 56.400 0.023 0.000 0.872 18 E CB 0.831 30.537 29.700 0.009 0.000 1.015 18 E HN 0.281 nan 8.360 nan 0.000 0.417 19 K N 5.537 125.936 120.400 -0.001 0.000 2.466 19 K HA 0.055 4.354 4.320 -0.034 0.000 0.278 19 K C -2.234 174.346 176.600 -0.032 0.000 1.048 19 K CA -1.049 55.210 56.287 -0.046 0.000 1.088 19 K CB 0.258 32.628 32.500 -0.217 0.000 0.884 19 K HN 0.285 nan 8.250 nan 0.000 0.478 20 P HA -0.011 nan 4.420 nan 0.000 0.269 20 P C -1.443 175.895 177.300 0.064 0.000 1.209 20 P CA -0.119 63.025 63.100 0.073 0.000 0.776 20 P CB 1.067 32.867 31.700 0.166 0.000 0.876 21 A N 3.959 126.833 122.820 0.090 0.000 2.317 21 A HA 0.622 4.922 4.320 -0.034 0.000 0.327 21 A C -2.264 175.426 177.584 0.177 0.000 1.178 21 A CA -1.643 50.443 52.037 0.082 0.000 0.817 21 A CB 0.180 19.207 19.000 0.044 0.000 1.189 21 A HN 0.410 nan 8.150 nan 0.000 0.489 22 P HA 0.298 nan 4.420 nan 0.000 0.274 22 P C 0.349 177.735 177.300 0.144 0.000 1.231 22 P CA 0.172 63.347 63.100 0.126 0.000 0.790 22 P CB 1.171 32.892 31.700 0.035 0.000 0.951 23 G N 1.638 110.555 108.800 0.195 0.000 2.537 23 G HA2 0.331 4.270 3.960 -0.034 0.000 0.297 23 G HA3 0.331 4.270 3.960 -0.034 0.000 0.297 23 G C -1.507 173.469 174.900 0.127 0.000 1.310 23 G CA -1.254 43.957 45.100 0.185 0.000 1.027 23 G HN 0.310 nan 8.290 nan 0.000 0.505 24 P HA -0.062 nan 4.420 nan 0.000 0.221 24 P C 0.543 177.688 177.300 -0.259 0.000 1.145 24 P CA 1.257 64.291 63.100 -0.110 0.000 0.795 24 P CB 0.080 31.668 31.700 -0.187 0.000 0.775 25 F N -0.777 119.208 119.950 0.058 0.000 2.706 25 F HA 0.222 4.728 4.527 -0.035 0.000 0.308 25 F C 1.025 176.855 175.800 0.049 0.000 1.095 25 F CA -0.496 57.539 58.000 0.059 0.000 1.244 25 F CB -0.203 38.838 39.000 0.068 0.000 1.063 25 F HN -0.206 nan 8.300 nan 0.000 0.582 26 D N 0.646 121.163 120.400 0.195 0.000 2.432 26 D HA 0.610 5.230 4.640 -0.034 0.000 0.258 26 D C -0.078 176.200 176.300 -0.036 0.000 1.146 26 D CA -0.216 53.807 54.000 0.038 0.000 1.015 26 D CB 1.600 42.373 40.800 -0.045 0.000 1.107 26 D HN 0.045 nan 8.370 nan 0.000 0.529 27 A N 0.184 122.921 122.820 -0.138 0.000 2.498 27 A HA 0.602 4.901 4.320 -0.034 0.000 0.298 27 A C -1.184 176.318 177.584 -0.137 0.000 1.075 27 A CA -0.689 51.294 52.037 -0.091 0.000 0.714 27 A CB 1.354 20.320 19.000 -0.056 0.000 1.299 27 A HN 0.378 nan 8.150 nan 0.000 0.407 28 I N 1.728 122.255 120.570 -0.072 0.000 2.404 28 I HA 0.502 4.652 4.170 -0.034 0.000 0.293 28 I C -0.514 175.548 176.117 -0.092 0.000 0.992 28 I CA -0.566 60.699 61.300 -0.058 0.000 1.149 28 I CB 1.114 39.110 38.000 -0.007 0.000 1.315 28 I HN 0.302 nan 8.210 nan 0.000 0.446 29 V N 6.345 126.073 119.914 -0.311 0.000 2.680 29 V HA 0.504 4.604 4.120 -0.034 0.000 0.309 29 V C 0.212 175.930 176.094 -0.628 0.000 1.052 29 V CA -0.931 61.088 62.300 -0.468 0.000 0.908 29 V CB 2.756 34.229 31.823 -0.584 0.000 1.001 29 V HN 0.632 nan 8.190 nan 0.000 0.431 30 R N 5.832 126.134 120.500 -0.330 0.000 2.215 30 R HA 0.374 4.693 4.340 -0.034 0.000 0.336 30 R C -2.675 173.506 176.300 -0.198 0.000 0.996 30 R CA -2.125 53.763 56.100 -0.353 0.000 0.847 30 R CB 1.837 31.976 30.300 -0.268 0.000 1.127 30 R HN 0.445 nan 8.270 nan 0.000 0.465 31 P HA -0.048 nan 4.420 nan 0.000 0.265 31 P C 0.165 177.453 177.300 -0.020 0.000 1.187 31 P CA 0.182 63.335 63.100 0.088 0.000 0.766 31 P CB 0.903 32.700 31.700 0.161 0.000 0.820 32 L N 0.808 122.039 121.223 0.014 0.000 2.749 32 L HA 0.418 4.738 4.340 -0.034 0.000 0.242 32 L C 0.921 177.780 176.870 -0.017 0.000 1.103 32 L CA 0.276 55.111 54.840 -0.008 0.000 0.906 32 L CB 0.406 42.477 42.059 0.019 0.000 1.228 32 L HN 0.463 nan 8.230 nan 0.000 0.517 33 A N 0.320 123.139 122.820 -0.002 0.000 2.583 33 A HA 0.610 4.909 4.320 -0.034 0.000 0.298 33 A C -1.108 176.488 177.584 0.019 0.000 1.055 33 A CA -0.394 51.639 52.037 -0.007 0.000 0.714 33 A CB 1.411 20.412 19.000 0.002 0.000 1.277 33 A HN -0.097 nan 8.150 nan 0.000 0.406 34 V N -2.389 117.541 119.914 0.027 0.000 3.202 34 V HA 1.061 5.161 4.120 -0.034 0.000 0.306 34 V C -0.230 175.925 176.094 0.102 0.000 1.283 34 V CA -0.475 61.882 62.300 0.095 0.000 1.065 34 V CB 1.246 33.228 31.823 0.264 0.000 1.079 34 V HN 2.673 nan 8.190 nan 0.000 0.448 35 A N 1.251 124.162 122.820 0.151 0.000 2.488 35 A HA 1.000 5.299 4.320 -0.034 0.000 0.298 35 A C -3.312 174.392 177.584 0.200 0.000 1.044 35 A CA -1.641 50.462 52.037 0.109 0.000 0.693 35 A CB 2.010 21.018 19.000 0.014 0.000 1.272 35 A HN 0.729 nan 8.150 nan 0.000 0.402 36 P HA 0.518 nan 4.420 nan 0.000 0.282 36 P C -0.620 176.723 177.300 0.072 0.000 1.249 36 P CA -0.399 62.889 63.100 0.313 0.000 0.806 36 P CB 1.094 32.973 31.700 0.298 0.000 0.984 37 C N 1.509 120.817 119.300 0.013 0.000 2.614 37 C HA 0.365 4.804 4.460 -0.034 0.000 0.320 37 C C 2.063 177.029 174.990 -0.040 0.000 1.200 37 C CA -0.077 58.906 59.018 -0.058 0.000 1.700 37 C CB 0.588 28.245 27.740 -0.138 0.000 2.275 37 C HN 0.667 nan 8.230 nan 0.000 0.492 38 T N 2.009 116.494 114.554 -0.114 0.000 2.849 38 T HA -0.155 4.174 4.350 -0.034 0.000 0.270 38 T C 1.920 176.412 174.700 -0.347 0.000 1.066 38 T CA 2.149 64.109 62.100 -0.234 0.000 1.130 38 T CB -0.244 68.461 68.868 -0.273 0.000 0.864 38 T HN 0.981 nan 8.240 nan 0.000 0.481 39 S N 2.316 117.903 115.700 -0.188 0.000 2.359 39 S HA -0.235 4.214 4.470 -0.034 0.000 0.223 39 S C 1.719 176.392 174.600 0.122 0.000 1.039 39 S CA 1.440 59.597 58.200 -0.071 0.000 1.042 39 S CB -0.698 62.515 63.200 0.021 0.000 0.915 39 S HN 0.418 nan 8.310 nan 0.000 0.439 40 D N 1.969 122.486 120.400 0.195 0.000 2.126 40 D HA -0.108 4.512 4.640 -0.034 0.000 0.190 40 D C 2.140 178.717 176.300 0.462 0.000 1.001 40 D CA 1.496 55.704 54.000 0.346 0.000 0.841 40 D CB -0.392 40.670 40.800 0.437 0.000 0.949 40 D HN 0.334 nan 8.370 nan 0.000 0.446 41 I N 1.199 121.981 120.570 0.354 0.000 2.087 41 I HA -0.291 3.858 4.170 -0.034 0.000 0.240 41 I C 2.369 178.766 176.117 0.468 0.000 1.054 41 I CA 1.589 63.071 61.300 0.304 0.000 1.311 41 I CB -1.626 36.359 38.000 -0.024 0.000 1.024 41 I HN 0.251 nan 8.210 nan 0.000 0.402 42 H N -0.020 119.193 119.070 0.239 0.000 2.353 42 H HA -0.148 4.388 4.556 -0.034 0.000 0.298 42 H C 2.224 177.712 175.328 0.267 0.000 1.103 42 H CA 1.583 57.774 56.048 0.237 0.000 1.293 42 H CB -0.150 29.751 29.762 0.232 0.000 1.372 42 H HN 0.345 nan 8.280 nan 0.000 0.501 43 T N 0.180 114.980 114.554 0.411 0.000 2.833 43 T HA -0.106 4.224 4.350 -0.034 0.000 0.269 43 T C 2.179 177.020 174.700 0.234 0.000 1.054 43 T CA 1.137 63.421 62.100 0.307 0.000 1.135 43 T CB -0.133 68.906 68.868 0.285 0.000 0.869 43 T HN 0.103 nan 8.240 nan 0.000 0.466 44 V N -0.139 119.968 119.914 0.321 0.000 2.403 44 V HA 0.131 4.231 4.120 -0.034 0.000 0.239 44 V C 1.540 177.677 176.094 0.071 0.000 1.041 44 V CA 0.992 63.404 62.300 0.186 0.000 1.051 44 V CB -0.446 31.568 31.823 0.318 0.000 0.704 44 V HN 0.346 nan 8.190 nan 0.000 0.472 45 F N 0.629 120.683 119.950 0.174 0.000 2.773 45 F HA 0.239 4.745 4.527 -0.034 0.000 0.304 45 F C 1.481 177.335 175.800 0.090 0.000 1.129 45 F CA 0.354 58.426 58.000 0.121 0.000 1.378 45 F CB -0.298 38.772 39.000 0.117 0.000 1.095 45 F HN 0.272 nan 8.300 nan 0.000 0.565 46 E N -1.518 118.824 120.200 0.238 0.000 2.671 46 E HA 0.158 4.487 4.350 -0.034 0.000 0.204 46 E C 1.396 178.068 176.600 0.121 0.000 0.940 46 E CA 0.165 56.653 56.400 0.146 0.000 1.328 46 E CB 0.627 30.394 29.700 0.113 0.000 1.214 46 E HN 0.149 nan 8.360 nan 0.000 0.624 47 G N 2.095 110.969 108.800 0.124 0.000 2.449 47 G HA2 -0.390 3.549 3.960 -0.034 0.000 0.304 47 G HA3 -0.390 3.549 3.960 -0.034 0.000 0.304 47 G C 1.149 176.129 174.900 0.133 0.000 0.962 47 G CA 0.614 45.774 45.100 0.100 0.000 0.943 47 G HN 0.436 nan 8.290 nan 0.000 0.514 48 A N -0.293 122.647 122.820 0.200 0.000 2.093 48 A HA -0.023 4.276 4.320 -0.034 0.000 0.222 48 A C 2.141 179.885 177.584 0.266 0.000 1.162 48 A CA 1.811 53.996 52.037 0.247 0.000 0.655 48 A CB -0.307 18.946 19.000 0.422 0.000 0.805 48 A HN 1.611 nan 8.150 nan 0.000 0.461 49 I N -5.532 115.174 120.570 0.227 0.000 3.856 49 I HA 0.580 4.729 4.170 -0.034 0.000 0.330 49 I C 0.614 176.788 176.117 0.096 0.000 1.546 49 I CA 0.015 61.426 61.300 0.185 0.000 1.132 49 I CB -0.216 37.896 38.000 0.186 0.000 1.157 49 I HN 0.423 nan 8.210 nan 0.000 0.440 50 G N 2.172 111.020 108.800 0.080 0.000 2.661 50 G HA2 -0.181 3.758 3.960 -0.034 0.000 0.685 50 G HA3 -0.181 3.758 3.960 -0.034 0.000 0.685 50 G C -0.869 174.044 174.900 0.021 0.000 1.298 50 G CA -0.486 44.641 45.100 0.045 0.000 0.855 50 G HN 0.552 nan 8.290 nan 0.000 0.560 51 E N 0.260 120.468 120.200 0.013 0.000 2.338 51 E HA 0.648 4.978 4.350 -0.034 0.000 0.272 51 E C 0.335 176.926 176.600 -0.015 0.000 1.029 51 E CA -0.151 56.238 56.400 -0.018 0.000 0.872 51 E CB 0.494 30.213 29.700 0.032 0.000 1.015 51 E HN 0.557 nan 8.360 nan 0.000 0.417 52 R N 3.283 123.712 120.500 -0.118 0.000 2.626 52 R HA 0.354 4.673 4.340 -0.034 0.000 0.274 52 R C -1.252 174.917 176.300 -0.217 0.000 1.031 52 R CA -0.878 55.185 56.100 -0.062 0.000 0.898 52 R CB 1.304 31.564 30.300 -0.066 0.000 1.222 52 R HN 0.653 nan 8.270 nan 0.000 0.455 53 H N 1.218 120.254 119.070 -0.057 0.000 2.646 53 H HA 0.321 4.857 4.556 -0.034 0.000 0.328 53 H C -0.490 174.798 175.328 -0.067 0.000 0.998 53 H CA -0.665 55.346 56.048 -0.062 0.000 1.225 53 H CB 0.932 30.666 29.762 -0.048 0.000 1.457 53 H HN 0.524 nan 8.280 nan 0.000 0.505 54 N N 1.405 120.097 118.700 -0.013 0.000 2.708 54 N HA -0.204 4.515 4.740 -0.034 0.000 0.255 54 N C -0.882 174.596 175.510 -0.053 0.000 1.046 54 N CA 0.465 53.489 53.050 -0.043 0.000 0.715 54 N CB -0.606 37.879 38.487 -0.004 0.000 0.895 54 N HN 0.659 nan 8.380 nan 0.000 0.545 55 M N 1.322 120.869 119.600 -0.089 0.000 2.047 55 M HA 0.362 4.822 4.480 -0.034 0.000 0.342 55 M C -0.405 175.826 176.300 -0.115 0.000 1.058 55 M CA -0.717 54.531 55.300 -0.085 0.000 0.991 55 M CB 0.517 33.065 32.600 -0.087 0.000 1.474 55 M HN 0.125 nan 8.290 nan 0.000 0.419 56 I N 5.549 126.068 120.570 -0.085 0.000 2.752 56 I HA -0.081 4.068 4.170 -0.034 0.000 0.289 56 I C 0.107 176.157 176.117 -0.112 0.000 1.197 56 I CA 0.240 61.490 61.300 -0.085 0.000 1.432 56 I CB 0.154 38.146 38.000 -0.013 0.000 1.359 56 I HN 0.701 nan 8.210 nan 0.000 0.571 57 L N 5.030 126.190 121.223 -0.105 0.000 2.488 57 L HA 0.706 5.025 4.340 -0.034 0.000 0.249 57 L C 0.671 177.197 176.870 -0.573 0.000 1.151 57 L CA -0.540 54.196 54.840 -0.172 0.000 0.806 57 L CB 0.708 42.741 42.059 -0.043 0.000 1.261 57 L HN 0.864 nan 8.230 nan 0.000 0.484 58 G N 0.033 108.329 108.800 -0.841 0.000 2.895 58 G HA2 -0.108 3.831 3.960 -0.034 0.000 0.686 58 G HA3 -0.108 3.831 3.960 -0.034 0.000 0.686 58 G C -0.588 173.894 174.900 -0.698 0.000 1.108 58 G CA 0.070 44.292 45.100 -1.464 0.000 0.761 58 G HN 1.193 nan 8.290 nan 0.000 0.611 59 H N -1.638 117.186 119.070 -0.410 0.000 3.480 59 H HA 0.439 4.973 4.556 -0.036 0.000 0.257 59 H C 0.158 175.437 175.328 -0.082 0.000 1.196 59 H CA 0.294 56.272 56.048 -0.116 0.000 1.100 59 H CB 0.204 30.097 29.762 0.219 0.000 1.683 59 H HN 0.579 nan 8.280 nan 0.000 0.702 60 E N 1.362 121.454 120.200 -0.179 0.000 2.102 60 E HA 0.715 5.045 4.350 -0.034 0.000 0.263 60 E C -1.030 175.516 176.600 -0.091 0.000 0.894 60 E CA -0.728 55.642 56.400 -0.050 0.000 0.746 60 E CB 1.791 31.443 29.700 -0.080 0.000 1.129 60 E HN 0.487 nan 8.360 nan 0.000 0.416 61 A N 2.277 125.063 122.820 -0.056 0.000 2.589 61 A HA 0.568 4.868 4.320 -0.034 0.000 0.296 61 A C -1.325 176.295 177.584 0.060 0.000 1.062 61 A CA -0.596 51.422 52.037 -0.030 0.000 0.686 61 A CB 1.703 20.605 19.000 -0.163 0.000 1.282 61 A HN 0.314 nan 8.150 nan 0.000 0.404 62 V N 1.718 121.684 119.914 0.085 0.000 2.407 62 V HA 0.764 4.864 4.120 -0.034 0.000 0.291 62 V C 0.646 176.812 176.094 0.118 0.000 1.018 62 V CA 0.535 62.893 62.300 0.097 0.000 0.842 62 V CB 1.238 33.099 31.823 0.063 0.000 0.996 62 V HN 1.493 nan 8.190 nan 0.000 0.426 63 G N 3.542 112.428 108.800 0.143 0.000 3.135 63 G HA2 0.688 4.628 3.960 -0.034 0.000 0.278 63 G HA3 0.688 4.628 3.960 -0.034 0.000 0.278 63 G C -1.384 173.546 174.900 0.051 0.000 1.302 63 G CA -0.427 44.731 45.100 0.097 0.000 0.880 63 G HN 0.582 nan 8.290 nan 0.000 0.574 64 E N -0.395 119.809 120.200 0.006 0.000 2.210 64 E HA 0.492 4.821 4.350 -0.034 0.000 0.266 64 E C -0.846 175.752 176.600 -0.004 0.000 0.883 64 E CA -0.651 55.761 56.400 0.020 0.000 0.761 64 E CB 2.191 31.907 29.700 0.027 0.000 1.156 64 E HN 0.194 nan 8.360 nan 0.000 0.412 65 V N 5.550 125.481 119.914 0.028 0.000 2.485 65 V HA -0.015 4.084 4.120 -0.034 0.000 0.287 65 V C 1.298 177.423 176.094 0.052 0.000 1.022 65 V CA 0.302 62.617 62.300 0.025 0.000 1.067 65 V CB 0.645 32.514 31.823 0.078 0.000 0.967 65 V HN 0.711 nan 8.190 nan 0.000 0.479 66 V N 1.404 121.353 119.914 0.058 0.000 3.085 66 V HA 0.402 4.501 4.120 -0.034 0.000 0.245 66 V C 0.565 176.697 176.094 0.062 0.000 1.114 66 V CA 0.641 63.001 62.300 0.099 0.000 1.108 66 V CB 0.206 32.167 31.823 0.230 0.000 0.798 66 V HN 0.841 nan 8.190 nan 0.000 0.471 67 E N 0.533 120.755 120.200 0.036 0.000 2.321 67 E HA 0.525 4.854 4.350 -0.034 0.000 0.281 67 E C -1.354 175.254 176.600 0.013 0.000 0.910 67 E CA -0.466 55.943 56.400 0.016 0.000 0.770 67 E CB 2.785 32.476 29.700 -0.014 0.000 1.225 67 E HN 0.366 nan 8.360 nan 0.000 0.417 68 V N 0.818 120.746 119.914 0.023 0.000 3.096 68 V HA 0.924 5.024 4.120 -0.034 0.000 0.319 68 V C 0.534 176.634 176.094 0.010 0.000 1.103 68 V CA -0.140 62.177 62.300 0.028 0.000 1.016 68 V CB 1.397 33.257 31.823 0.062 0.000 1.090 68 V HN 0.651 nan 8.190 nan 0.000 0.449 69 G N 0.457 109.261 108.800 0.006 0.000 2.580 69 G HA2 0.409 4.348 3.960 -0.034 0.000 0.278 69 G HA3 0.409 4.348 3.960 -0.034 0.000 0.278 69 G C 0.997 175.859 174.900 -0.062 0.000 1.212 69 G CA 0.110 45.198 45.100 -0.022 0.000 0.939 69 G HN 1.513 nan 8.290 nan 0.000 0.513 70 S N -1.012 114.627 115.700 -0.102 0.000 2.402 70 S HA -0.097 4.353 4.470 -0.034 0.000 0.229 70 S C 1.654 176.150 174.600 -0.174 0.000 1.021 70 S CA 1.615 59.745 58.200 -0.117 0.000 0.974 70 S CB -0.061 63.071 63.200 -0.114 0.000 0.800 70 S HN 0.491 nan 8.310 nan 0.000 0.484 71 E N 0.730 120.740 120.200 -0.315 0.000 2.479 71 E HA 0.282 4.611 4.350 -0.034 0.000 0.193 71 E C -0.280 176.201 176.600 -0.197 0.000 1.049 71 E CA -0.191 55.958 56.400 -0.418 0.000 0.870 71 E CB 0.308 29.314 29.700 -1.157 0.000 0.944 71 E HN 0.375 nan 8.360 nan 0.000 0.492 72 V N 1.535 121.399 119.914 -0.084 0.000 2.572 72 V HA 0.023 4.123 4.120 -0.034 0.000 0.291 72 V C 1.022 177.131 176.094 0.024 0.000 1.039 72 V CA 0.649 62.974 62.300 0.042 0.000 1.055 72 V CB 1.365 33.246 31.823 0.097 0.000 0.969 72 V HN 0.154 nan 8.190 nan 0.000 0.482 73 K N 1.489 121.907 120.400 0.030 0.000 2.474 73 K HA 0.186 4.486 4.320 -0.034 0.000 0.204 73 K C 0.195 176.750 176.600 -0.076 0.000 1.220 73 K CA -0.052 56.224 56.287 -0.018 0.000 0.966 73 K CB 0.611 33.100 32.500 -0.019 0.000 1.049 73 K HN 0.533 nan 8.250 nan 0.000 0.554 74 D N -0.097 120.209 120.400 -0.156 0.000 2.395 74 D HA 0.158 4.777 4.640 -0.034 0.000 0.213 74 D C -0.778 175.020 176.300 -0.837 0.000 1.110 74 D CA 0.323 54.050 54.000 -0.454 0.000 0.835 74 D CB 0.377 40.816 40.800 -0.601 0.000 0.965 74 D HN -0.044 nan 8.370 nan 0.000 0.505 75 F N 0.778 120.770 119.950 0.070 0.000 2.574 75 F HA 0.325 4.831 4.527 -0.036 0.000 0.313 75 F C 0.292 176.127 175.800 0.058 0.000 1.130 75 F CA -1.216 56.835 58.000 0.084 0.000 0.936 75 F CB 1.859 40.870 39.000 0.018 0.000 1.219 75 F HN -0.363 nan 8.300 nan 0.000 0.445 76 K N 1.219 121.755 120.400 0.227 0.000 2.349 76 K HA 0.811 5.111 4.320 -0.034 0.000 0.243 76 K C -3.307 173.371 176.600 0.130 0.000 1.058 76 K CA -2.398 53.968 56.287 0.131 0.000 0.871 76 K CB 1.873 34.420 32.500 0.077 0.000 1.337 76 K HN 0.123 nan 8.250 nan 0.000 0.469 77 P HA 0.100 nan 4.420 nan 0.000 0.271 77 P C 0.278 177.624 177.300 0.077 0.000 1.216 77 P CA 0.905 64.050 63.100 0.076 0.000 0.771 77 P CB 0.872 32.605 31.700 0.056 0.000 0.864 78 G N 1.856 110.703 108.800 0.079 0.000 2.232 78 G HA2 -0.172 3.767 3.960 -0.034 0.000 0.226 78 G HA3 -0.172 3.767 3.960 -0.034 0.000 0.226 78 G C -0.132 174.821 174.900 0.088 0.000 0.996 78 G CA -0.423 44.720 45.100 0.072 0.000 0.626 78 G HN 0.507 nan 8.290 nan 0.000 0.509 79 D N 1.490 121.968 120.400 0.129 0.000 2.390 79 D HA 0.343 4.963 4.640 -0.034 0.000 0.249 79 D C 0.877 177.279 176.300 0.170 0.000 1.144 79 D CA 0.141 54.253 54.000 0.186 0.000 0.880 79 D CB 0.601 41.606 40.800 0.342 0.000 1.182 79 D HN 0.347 nan 8.370 nan 0.000 0.451 80 R N 1.152 121.747 120.500 0.159 0.000 2.298 80 R HA 0.394 4.713 4.340 -0.034 0.000 0.310 80 R C -0.071 176.327 176.300 0.164 0.000 1.068 80 R CA -0.535 55.642 56.100 0.127 0.000 0.957 80 R CB 1.018 31.377 30.300 0.099 0.000 1.003 80 R HN 0.294 nan 8.270 nan 0.000 0.454 81 V N -0.345 119.634 119.914 0.107 0.000 3.114 81 V HA 0.541 4.641 4.120 -0.034 0.000 0.308 81 V C -0.516 175.613 176.094 0.059 0.000 1.168 81 V CA -1.035 61.308 62.300 0.072 0.000 1.015 81 V CB 2.249 34.029 31.823 -0.071 0.000 1.050 81 V HN 0.338 nan 8.190 nan 0.000 0.433 82 V N 2.869 122.811 119.914 0.047 0.000 2.407 82 V HA 0.494 4.594 4.120 -0.034 0.000 0.278 82 V C 0.028 176.152 176.094 0.051 0.000 1.037 82 V CA -0.425 61.909 62.300 0.056 0.000 0.900 82 V CB 1.400 33.253 31.823 0.050 0.000 0.983 82 V HN 0.761 nan 8.190 nan 0.000 0.459 83 V N 8.042 128.016 119.914 0.099 0.000 2.333 83 V HA 0.327 4.427 4.120 -0.034 0.000 0.274 83 V C -1.881 174.292 176.094 0.132 0.000 1.028 83 V CA -1.756 60.630 62.300 0.144 0.000 0.851 83 V CB 1.437 33.437 31.823 0.295 0.000 1.000 83 V HN 0.746 nan 8.190 nan 0.000 0.456 84 P HA 0.094 nan 4.420 nan 0.000 0.269 84 P C 0.659 178.003 177.300 0.073 0.000 1.209 84 P CA 0.035 63.174 63.100 0.064 0.000 0.776 84 P CB 1.374 33.105 31.700 0.051 0.000 0.876 85 A N 3.517 126.374 122.820 0.062 0.000 1.883 85 A HA -0.117 4.183 4.320 -0.034 0.000 0.217 85 A C 1.211 178.799 177.584 0.007 0.000 1.186 85 A CA 1.347 53.424 52.037 0.067 0.000 0.624 85 A CB -0.912 18.015 19.000 -0.122 0.000 0.822 85 A HN 0.511 nan 8.150 nan 0.000 0.444 86 I N 0.870 121.421 120.570 -0.033 0.000 2.337 86 I HA 0.228 4.377 4.170 -0.034 0.000 0.291 86 I C -0.308 175.774 176.117 -0.058 0.000 1.046 86 I CA 0.749 62.028 61.300 -0.034 0.000 1.324 86 I CB 1.342 39.322 38.000 -0.033 0.000 1.409 86 I HN -0.027 nan 8.210 nan 0.000 0.494 87 T N 7.820 122.278 114.554 -0.160 0.000 3.410 87 T HA 0.303 4.632 4.350 -0.034 0.000 0.328 87 T C -2.435 172.172 174.700 -0.155 0.000 1.567 87 T CA -1.010 60.997 62.100 -0.155 0.000 1.626 87 T CB 0.529 69.176 68.868 -0.368 0.000 0.939 87 T HN 0.345 nan 8.240 nan 0.000 0.656 88 P HA 0.221 nan 4.420 nan 0.000 0.277 88 P C -0.669 176.418 177.300 -0.354 0.000 1.276 88 P CA -0.258 62.640 63.100 -0.337 0.000 0.788 88 P CB 0.867 32.252 31.700 -0.527 0.000 1.114 89 D N -0.878 119.328 120.400 -0.323 0.000 2.412 89 D HA 0.167 4.786 4.640 -0.034 0.000 0.224 89 D C 0.299 176.450 176.300 -0.248 0.000 1.093 89 D CA -0.457 53.436 54.000 -0.178 0.000 0.850 89 D CB -0.158 40.582 40.800 -0.100 0.000 1.046 89 D HN 0.198 nan 8.370 nan 0.000 0.507 90 W N 2.741 124.028 121.300 -0.021 0.000 2.721 90 W HA 0.062 4.700 4.660 -0.037 0.000 0.245 90 W C 0.912 177.421 176.519 -0.018 0.000 1.276 90 W CA -0.145 57.191 57.345 -0.015 0.000 1.342 90 W CB 0.023 29.463 29.460 -0.032 0.000 1.135 90 W HN 0.194 nan 8.180 nan 0.000 0.654 91 R N 0.562 121.122 120.500 0.101 0.000 3.256 91 R HA 0.262 4.581 4.340 -0.034 0.000 0.263 91 R C 0.122 176.433 176.300 0.019 0.000 1.388 91 R CA 0.016 56.150 56.100 0.057 0.000 1.580 91 R CB 0.673 30.984 30.300 0.019 0.000 1.255 91 R HN -0.193 nan 8.270 nan 0.000 0.640 92 T N -2.092 112.473 114.554 0.019 0.000 2.693 92 T HA 0.178 4.507 4.350 -0.034 0.000 0.278 92 T C 0.976 175.691 174.700 0.026 0.000 0.994 92 T CA -0.358 61.745 62.100 0.005 0.000 1.033 92 T CB 1.783 70.638 68.868 -0.022 0.000 1.342 92 T HN 0.169 nan 8.240 nan 0.000 0.538 93 S N -0.194 115.521 115.700 0.025 0.000 2.341 93 S HA -0.051 4.398 4.470 -0.034 0.000 0.216 93 S C 1.775 176.410 174.600 0.058 0.000 1.034 93 S CA 1.579 59.801 58.200 0.037 0.000 0.964 93 S CB -0.617 62.599 63.200 0.027 0.000 0.882 93 S HN 0.746 nan 8.310 nan 0.000 0.469 94 E N 1.268 121.505 120.200 0.061 0.000 2.233 94 E HA -0.115 4.215 4.350 -0.034 0.000 0.199 94 E C 2.134 178.815 176.600 0.134 0.000 1.004 94 E CA 1.037 57.501 56.400 0.107 0.000 0.819 94 E CB -1.053 28.712 29.700 0.109 0.000 0.738 94 E HN 0.472 nan 8.360 nan 0.000 0.478 95 V N 1.505 121.470 119.914 0.085 0.000 2.515 95 V HA -0.232 3.867 4.120 -0.034 0.000 0.250 95 V C 2.426 178.597 176.094 0.128 0.000 1.058 95 V CA 1.859 64.221 62.300 0.102 0.000 1.064 95 V CB -0.490 31.386 31.823 0.089 0.000 0.675 95 V HN 0.254 nan 8.190 nan 0.000 0.461 96 Q N -0.603 119.260 119.800 0.105 0.000 2.245 96 Q HA -0.042 4.277 4.340 -0.034 0.000 0.201 96 Q C 2.247 178.307 176.000 0.100 0.000 0.955 96 Q CA 0.753 56.612 55.803 0.094 0.000 0.870 96 Q CB -0.049 28.732 28.738 0.073 0.000 0.945 96 Q HN 0.579 nan 8.270 nan 0.000 0.461 97 R N -0.400 120.179 120.500 0.133 0.000 2.299 97 R HA 0.047 4.366 4.340 -0.034 0.000 0.197 97 R C 0.805 177.231 176.300 0.210 0.000 0.971 97 R CA 0.658 56.870 56.100 0.186 0.000 1.030 97 R CB 0.349 30.777 30.300 0.213 0.000 0.932 97 R HN 0.316 nan 8.270 nan 0.000 0.477 98 G N 0.493 109.353 108.800 0.099 0.000 2.140 98 G HA2 -0.261 3.678 3.960 -0.034 0.000 0.211 98 G HA3 -0.261 3.678 3.960 -0.034 0.000 0.211 98 G C -0.468 174.146 174.900 -0.477 0.000 1.013 98 G CA -0.421 44.604 45.100 -0.125 0.000 0.705 98 G HN 0.368 nan 8.290 nan 0.000 0.508 99 Y N 1.074 121.423 120.300 0.083 0.000 2.511 99 Y HA 0.308 4.838 4.550 -0.033 0.000 0.356 99 Y C 1.654 177.563 175.900 0.015 0.000 1.002 99 Y CA -0.593 57.532 58.100 0.042 0.000 1.127 99 Y CB -0.171 38.263 38.460 -0.044 0.000 1.137 99 Y HN 0.464 nan 8.280 nan 0.000 0.652 100 H N -1.192 117.865 119.070 -0.022 0.000 2.489 100 H HA -0.144 4.391 4.556 -0.036 0.000 0.295 100 H C 0.677 175.915 175.328 -0.150 0.000 1.082 100 H CA 1.524 57.432 56.048 -0.233 0.000 1.295 100 H CB 0.056 29.454 29.762 -0.607 0.000 1.380 100 H HN 0.438 nan 8.280 nan 0.000 0.548 101 Q N 0.716 120.185 119.800 -0.552 0.000 2.297 101 Q HA -0.105 4.215 4.340 -0.034 0.000 0.208 101 Q C 0.612 176.419 176.000 -0.322 0.000 0.981 101 Q CA 1.435 57.014 55.803 -0.375 0.000 0.876 101 Q CB -0.097 28.515 28.738 -0.210 0.000 0.921 101 Q HN 0.749 nan 8.270 nan 0.000 0.446 102 H N -1.855 117.156 119.070 -0.099 0.000 2.475 102 H HA 0.298 4.833 4.556 -0.035 0.000 0.276 102 H C -0.541 174.753 175.328 -0.056 0.000 1.126 102 H CA -0.507 55.513 56.048 -0.046 0.000 1.023 102 H CB 0.477 30.233 29.762 -0.010 0.000 1.669 102 H HN -0.053 nan 8.280 nan 0.000 0.573 103 S N 0.922 116.602 115.700 -0.035 0.000 2.507 103 S HA 0.283 4.732 4.470 -0.034 0.000 0.299 103 S C 1.485 176.048 174.600 -0.063 0.000 1.214 103 S CA 0.906 59.062 58.200 -0.074 0.000 1.137 103 S CB -0.661 62.417 63.200 -0.202 0.000 1.009 103 S HN 0.899 nan 8.310 nan 0.000 0.512 104 G N 2.934 111.718 108.800 -0.025 0.000 2.176 104 G HA2 0.020 3.960 3.960 -0.034 0.000 0.253 104 G HA3 0.020 3.960 3.960 -0.034 0.000 0.253 104 G C 0.639 175.530 174.900 -0.015 0.000 0.979 104 G CA -0.182 44.903 45.100 -0.026 0.000 0.641 104 G HN 1.734 nan 8.290 nan 0.000 0.530 105 G N -1.486 107.317 108.800 0.005 0.000 2.321 105 G HA2 0.541 4.480 3.960 -0.034 0.000 0.298 105 G HA3 0.541 4.480 3.960 -0.034 0.000 0.298 105 G C -0.513 174.416 174.900 0.047 0.000 1.385 105 G CA 0.005 45.114 45.100 0.016 0.000 0.856 105 G HN 1.026 nan 8.290 nan 0.000 0.584 106 M N 1.691 121.333 119.600 0.070 0.000 2.227 106 M HA 0.419 4.879 4.480 -0.034 0.000 0.349 106 M C 1.070 177.343 176.300 -0.046 0.000 1.443 106 M CA 0.122 55.502 55.300 0.133 0.000 1.110 106 M CB -0.388 32.300 32.600 0.147 0.000 1.773 106 M HN 0.865 nan 8.290 nan 0.000 0.463 107 L N 3.197 124.201 121.223 -0.365 0.000 4.696 107 L HA -0.313 4.006 4.340 -0.034 0.000 0.425 107 L C 1.236 178.030 176.870 -0.126 0.000 1.115 107 L CA 0.454 55.113 54.840 -0.302 0.000 0.996 107 L CB -2.421 39.601 42.059 -0.061 0.000 2.077 107 L HN 0.899 nan 8.230 nan 0.000 0.792 108 A N 0.268 123.008 122.820 -0.134 0.000 2.172 108 A HA 0.177 4.476 4.320 -0.034 0.000 0.216 108 A C 2.121 179.632 177.584 -0.123 0.000 1.154 108 A CA 1.653 53.630 52.037 -0.100 0.000 0.701 108 A CB -0.438 18.516 19.000 -0.077 0.000 0.789 108 A HN 0.606 nan 8.150 nan 0.000 0.465 109 G N -1.497 107.213 108.800 -0.151 0.000 2.443 109 G HA2 -0.117 3.823 3.960 -0.034 0.000 0.219 109 G HA3 -0.117 3.823 3.960 -0.034 0.000 0.219 109 G C 0.439 175.294 174.900 -0.075 0.000 1.131 109 G CA 0.425 45.430 45.100 -0.157 0.000 0.775 109 G HN 0.587 nan 8.290 nan 0.000 0.547 110 W N 2.187 123.333 121.300 -0.256 0.000 2.437 110 W HA 0.548 5.190 4.660 -0.030 0.000 0.312 110 W C 0.838 177.234 176.519 -0.204 0.000 1.242 110 W CA -1.355 55.839 57.345 -0.252 0.000 1.340 110 W CB 0.725 30.023 29.460 -0.269 0.000 1.327 110 W HN -0.056 nan 8.180 nan 0.000 0.476 111 K N 4.192 124.373 120.400 -0.365 0.000 2.273 111 K HA 0.093 4.393 4.320 -0.034 0.000 0.206 111 K C 0.256 176.639 176.600 -0.361 0.000 1.072 111 K CA -0.143 55.900 56.287 -0.406 0.000 0.953 111 K CB -0.252 32.080 32.500 -0.279 0.000 1.043 111 K HN -0.034 nan 8.250 nan 0.000 0.477 112 F N 2.876 122.673 119.950 -0.254 0.000 2.549 112 F HA -0.119 4.387 4.527 -0.036 0.000 0.400 112 F C 1.256 176.917 175.800 -0.232 0.000 1.011 112 F CA 0.417 58.312 58.000 -0.174 0.000 1.148 112 F CB -0.419 38.550 39.000 -0.052 0.000 0.993 112 F HN 0.187 nan 8.300 nan 0.000 0.540 113 S N 1.457 117.133 115.700 -0.040 0.000 3.672 113 S HA -0.281 4.168 4.470 -0.034 0.000 0.319 113 S C 0.940 175.352 174.600 -0.313 0.000 1.151 113 S CA 1.239 59.374 58.200 -0.108 0.000 0.911 113 S CB -1.301 61.924 63.200 0.042 0.000 0.939 113 S HN 0.903 nan 8.310 nan 0.000 0.524 114 N N -0.571 117.837 118.700 -0.487 0.000 2.268 114 N HA 0.205 4.924 4.740 -0.034 0.000 0.256 114 N C 0.655 175.936 175.510 -0.381 0.000 1.090 114 N CA 1.187 53.842 53.050 -0.659 0.000 0.806 114 N CB 0.769 38.391 38.487 -1.442 0.000 1.644 114 N HN 0.851 nan 8.380 nan 0.000 0.544 115 V N -3.013 116.712 119.914 -0.314 0.000 3.537 115 V HA 0.549 4.648 4.120 -0.034 0.000 0.315 115 V C -0.190 175.827 176.094 -0.129 0.000 1.541 115 V CA -0.412 61.774 62.300 -0.191 0.000 1.160 115 V CB -0.046 31.666 31.823 -0.185 0.000 0.998 115 V HN 0.128 nan 8.190 nan 0.000 0.473 116 K N 0.447 120.782 120.400 -0.109 0.000 2.532 116 K HA 0.453 4.752 4.320 -0.034 0.000 0.265 116 K C -1.492 175.116 176.600 0.013 0.000 0.948 116 K CA -0.667 55.614 56.287 -0.010 0.000 0.842 116 K CB 2.405 34.949 32.500 0.074 0.000 1.392 116 K HN 0.182 nan 8.250 nan 0.000 0.436 117 D N 1.454 121.877 120.400 0.039 0.000 2.390 117 D HA 0.102 4.722 4.640 -0.034 0.000 0.249 117 D C 0.550 176.821 176.300 -0.048 0.000 1.144 117 D CA 0.397 54.401 54.000 0.006 0.000 0.880 117 D CB 1.225 42.047 40.800 0.037 0.000 1.182 117 D HN 0.699 nan 8.370 nan 0.000 0.451 118 G N 0.496 109.213 108.800 -0.137 0.000 2.518 118 G HA2 0.124 4.063 3.960 -0.034 0.000 0.284 118 G HA3 0.124 4.063 3.960 -0.034 0.000 0.284 118 G C 1.147 175.752 174.900 -0.492 0.000 1.362 118 G CA 0.067 44.968 45.100 -0.331 0.000 1.065 118 G HN 0.388 nan 8.290 nan 0.000 0.561 119 V N -3.591 115.890 119.914 -0.721 0.000 3.621 119 V HA 0.352 4.452 4.120 -0.034 0.000 0.285 119 V C 0.618 176.684 176.094 -0.047 0.000 1.346 119 V CA -0.068 61.798 62.300 -0.723 0.000 1.104 119 V CB -0.495 30.600 31.823 -1.215 0.000 0.913 119 V HN 0.313 nan 8.190 nan 0.000 0.432 120 F N 3.255 123.137 119.950 -0.113 0.000 2.705 120 F HA 0.769 5.275 4.527 -0.035 0.000 0.355 120 F C 1.081 176.931 175.800 0.083 0.000 1.172 120 F CA -0.759 57.216 58.000 -0.041 0.000 1.332 120 F CB -0.226 38.717 39.000 -0.095 0.000 1.621 120 F HN 0.309 nan 8.300 nan 0.000 0.605 121 G N -0.496 108.538 108.800 0.391 0.000 2.672 121 G HA2 0.269 4.208 3.960 -0.034 0.000 0.292 121 G HA3 0.269 4.208 3.960 -0.034 0.000 0.292 121 G C 0.380 175.591 174.900 0.518 0.000 1.375 121 G CA -0.522 44.833 45.100 0.426 0.000 0.890 121 G HN 0.167 nan 8.290 nan 0.000 0.476 122 E N -1.087 119.386 120.200 0.455 0.000 2.160 122 E HA -0.022 4.308 4.350 -0.034 0.000 0.195 122 E C -0.302 176.130 176.600 -0.279 0.000 0.991 122 E CA 1.305 57.836 56.400 0.218 0.000 0.810 122 E CB -0.009 29.752 29.700 0.102 0.000 0.742 122 E HN 0.344 nan 8.360 nan 0.000 0.466 123 F N -1.585 118.479 119.950 0.190 0.000 2.645 123 F HA 0.384 4.890 4.527 -0.034 0.000 0.310 123 F C -0.755 175.096 175.800 0.085 0.000 1.102 123 F CA -1.327 56.687 58.000 0.022 0.000 0.952 123 F CB 1.564 40.559 39.000 -0.007 0.000 1.326 123 F HN -0.191 nan 8.300 nan 0.000 0.456 124 F N -0.837 119.252 119.950 0.232 0.000 2.645 124 F HA 0.528 5.035 4.527 -0.034 0.000 0.310 124 F C -1.374 174.538 175.800 0.186 0.000 1.102 124 F CA -1.010 57.058 58.000 0.113 0.000 0.952 124 F CB 1.293 40.213 39.000 -0.134 0.000 1.326 124 F HN 0.562 nan 8.300 nan 0.000 0.456 125 H N 2.008 121.310 119.070 0.385 0.000 2.519 125 H HA 0.642 5.177 4.556 -0.034 0.000 0.316 125 H C -1.658 173.975 175.328 0.508 0.000 1.065 125 H CA -0.542 55.705 56.048 0.331 0.000 1.264 125 H CB 1.627 31.525 29.762 0.227 0.000 1.413 125 H HN 0.629 nan 8.280 nan 0.000 0.465 126 V N 7.558 127.526 119.914 0.090 0.000 2.347 126 V HA 0.096 4.195 4.120 -0.034 0.000 0.280 126 V C 0.386 176.419 176.094 -0.102 0.000 1.021 126 V CA -1.121 61.297 62.300 0.195 0.000 0.847 126 V CB 0.919 32.882 31.823 0.233 0.000 0.990 126 V HN 0.805 nan 8.190 nan 0.000 0.444 127 N N 3.281 122.032 118.700 0.085 0.000 2.525 127 N HA 0.046 4.766 4.740 -0.034 0.000 0.271 127 N C 0.098 175.675 175.510 0.110 0.000 1.194 127 N CA -0.265 52.872 53.050 0.146 0.000 0.964 127 N CB 0.752 39.371 38.487 0.219 0.000 1.126 127 N HN 0.683 nan 8.380 nan 0.000 0.452 128 D N -0.201 120.288 120.400 0.148 0.000 2.803 128 D HA -0.200 4.420 4.640 -0.034 0.000 0.233 128 D C 1.129 177.509 176.300 0.133 0.000 1.182 128 D CA 0.714 54.818 54.000 0.173 0.000 0.726 128 D CB -0.775 40.153 40.800 0.212 0.000 0.987 128 D HN 0.722 nan 8.370 nan 0.000 0.412 129 A N 1.750 124.637 122.820 0.112 0.000 1.896 129 A HA -0.282 4.018 4.320 -0.034 0.000 0.220 129 A C 1.877 179.556 177.584 0.159 0.000 1.206 129 A CA 2.169 54.235 52.037 0.048 0.000 0.647 129 A CB -0.182 18.879 19.000 0.101 0.000 0.828 129 A HN 0.459 nan 8.150 nan 0.000 0.455 130 D N -1.187 119.379 120.400 0.277 0.000 2.264 130 D HA -0.064 4.555 4.640 -0.034 0.000 0.208 130 D C 1.708 178.073 176.300 0.109 0.000 0.966 130 D CA 0.933 55.103 54.000 0.284 0.000 0.864 130 D CB -0.118 40.777 40.800 0.158 0.000 0.933 130 D HN 0.359 nan 8.370 nan 0.000 0.499 131 M N -0.581 119.026 119.600 0.012 0.000 2.414 131 M HA 0.102 4.561 4.480 -0.034 0.000 0.251 131 M C 0.548 176.805 176.300 -0.072 0.000 1.116 131 M CA 0.395 55.563 55.300 -0.219 0.000 1.056 131 M CB 0.397 32.721 32.600 -0.459 0.000 1.388 131 M HN -0.097 nan 8.290 nan 0.000 0.487 132 N N 0.101 118.835 118.700 0.057 0.000 2.160 132 N HA 0.339 5.058 4.740 -0.034 0.000 0.226 132 N C -0.347 175.145 175.510 -0.030 0.000 1.256 132 N CA 0.159 53.260 53.050 0.085 0.000 0.890 132 N CB 1.940 40.509 38.487 0.136 0.000 1.116 132 N HN 0.243 nan 8.380 nan 0.000 0.517 133 L N 0.407 121.534 121.223 -0.160 0.000 2.341 133 L HA 0.827 5.146 4.340 -0.034 0.000 0.267 133 L C -0.589 176.140 176.870 -0.235 0.000 1.009 133 L CA -0.968 53.649 54.840 -0.372 0.000 0.819 133 L CB 2.231 43.721 42.059 -0.948 0.000 1.323 133 L HN -0.155 nan 8.230 nan 0.000 0.425 134 A N 0.408 123.138 122.820 -0.150 0.000 2.381 134 A HA 0.535 4.835 4.320 -0.034 0.000 0.299 134 A C -0.973 176.654 177.584 0.072 0.000 1.049 134 A CA -0.664 51.389 52.037 0.027 0.000 0.715 134 A CB 0.729 19.756 19.000 0.044 0.000 1.222 134 A HN 0.693 nan 8.150 nan 0.000 0.428 135 H N 1.431 120.673 119.070 0.287 0.000 3.034 135 H HA 0.091 4.626 4.556 -0.036 0.000 0.324 135 H C -0.376 175.006 175.328 0.090 0.000 1.015 135 H CA 0.661 56.829 56.048 0.200 0.000 1.429 135 H CB 0.879 30.721 29.762 0.133 0.000 1.429 135 H HN 0.521 nan 8.280 nan 0.000 0.585 136 L N 7.084 128.429 121.223 0.203 0.000 2.262 136 L HA 0.361 4.680 4.340 -0.034 0.000 0.288 136 L C -2.326 174.597 176.870 0.088 0.000 1.035 136 L CA -1.656 53.255 54.840 0.118 0.000 0.820 136 L CB 0.929 43.048 42.059 0.101 0.000 1.204 136 L HN 0.330 nan 8.230 nan 0.000 0.424 137 P HA 0.069 nan 4.420 nan 0.000 0.266 137 P C 0.140 177.487 177.300 0.078 0.000 1.195 137 P CA -0.227 62.890 63.100 0.030 0.000 0.768 137 P CB 0.482 32.167 31.700 -0.026 0.000 0.838 138 K N 4.753 125.194 120.400 0.069 0.000 2.147 138 K HA -0.188 4.112 4.320 -0.034 0.000 0.205 138 K C 0.927 177.574 176.600 0.079 0.000 1.049 138 K CA 1.755 58.082 56.287 0.067 0.000 0.936 138 K CB -0.475 32.055 32.500 0.050 0.000 0.722 138 K HN 0.485 nan 8.250 nan 0.000 0.446 139 E N 1.294 121.564 120.200 0.116 0.000 2.333 139 E HA -0.074 4.255 4.350 -0.034 0.000 0.198 139 E C 0.887 177.533 176.600 0.077 0.000 1.007 139 E CA 0.373 56.830 56.400 0.094 0.000 0.845 139 E CB -0.460 29.301 29.700 0.102 0.000 0.766 139 E HN 0.417 nan 8.360 nan 0.000 0.507 140 I N 3.432 124.065 120.570 0.107 0.000 2.312 140 I HA 0.159 4.309 4.170 -0.034 0.000 0.291 140 I C -2.172 173.981 176.117 0.059 0.000 1.031 140 I CA -2.190 59.161 61.300 0.085 0.000 1.293 140 I CB 0.721 38.787 38.000 0.110 0.000 1.403 140 I HN -0.283 nan 8.210 nan 0.000 0.484 141 P HA 0.041 nan 4.420 nan 0.000 0.266 141 P C 0.882 178.200 177.300 0.031 0.000 1.195 141 P CA -0.057 63.062 63.100 0.031 0.000 0.768 141 P CB 0.698 32.410 31.700 0.021 0.000 0.838 142 L N 1.887 123.126 121.223 0.026 0.000 2.042 142 L HA -0.252 4.067 4.340 -0.034 0.000 0.210 142 L C 1.967 178.846 176.870 0.015 0.000 1.076 142 L CA 1.727 56.581 54.840 0.024 0.000 0.749 142 L CB -0.676 41.394 42.059 0.019 0.000 0.893 142 L HN 0.394 nan 8.230 nan 0.000 0.432 143 E N 0.535 120.738 120.200 0.006 0.000 2.070 143 E HA -0.246 4.084 4.350 -0.034 0.000 0.197 143 E C 2.199 178.801 176.600 0.005 0.000 1.004 143 E CA 1.603 58.000 56.400 -0.006 0.000 0.805 143 E CB -0.506 29.185 29.700 -0.015 0.000 0.744 143 E HN 0.503 nan 8.360 nan 0.000 0.451 144 A N 1.186 124.016 122.820 0.018 0.000 1.841 144 A HA -0.038 4.262 4.320 -0.034 0.000 0.214 144 A C 2.451 180.049 177.584 0.025 0.000 1.195 144 A CA 2.119 54.174 52.037 0.030 0.000 0.611 144 A CB -1.224 17.803 19.000 0.045 0.000 0.835 144 A HN 0.290 nan 8.150 nan 0.000 0.443 145 A N -0.345 122.494 122.820 0.031 0.000 1.915 145 A HA -0.170 4.129 4.320 -0.034 0.000 0.220 145 A C 2.117 179.712 177.584 0.018 0.000 1.198 145 A CA 2.301 54.357 52.037 0.032 0.000 0.647 145 A CB -1.363 17.664 19.000 0.044 0.000 0.825 145 A HN 0.692 nan 8.150 nan 0.000 0.456 146 V N -0.148 119.775 119.914 0.015 0.000 2.982 146 V HA -0.265 3.835 4.120 -0.034 0.000 0.265 146 V C 2.210 178.300 176.094 -0.007 0.000 1.122 146 V CA 1.721 64.026 62.300 0.008 0.000 1.143 146 V CB -0.875 30.952 31.823 0.006 0.000 0.726 146 V HN 0.532 nan 8.190 nan 0.000 0.507 147 M N -1.132 118.458 119.600 -0.016 0.000 2.541 147 M HA 0.194 4.653 4.480 -0.034 0.000 0.252 147 M C 1.930 178.184 176.300 -0.077 0.000 1.125 147 M CA 1.019 56.295 55.300 -0.040 0.000 1.091 147 M CB -0.519 32.060 32.600 -0.034 0.000 1.420 147 M HN 0.339 nan 8.290 nan 0.000 0.486 148 I N 0.618 121.152 120.570 -0.061 0.000 2.233 148 I HA -0.141 4.009 4.170 -0.034 0.000 0.243 148 I C -0.518 175.560 176.117 -0.066 0.000 1.093 148 I CA 1.040 62.288 61.300 -0.087 0.000 1.380 148 I CB -1.944 36.031 38.000 -0.042 0.000 1.067 148 I HN 0.123 nan 8.210 nan 0.000 0.413 149 P HA -0.202 nan 4.420 nan 0.000 0.217 149 P C 0.746 178.045 177.300 -0.002 0.000 1.148 149 P CA 1.810 64.917 63.100 0.011 0.000 0.834 149 P CB 0.133 31.862 31.700 0.047 0.000 0.783 150 D N -4.419 115.969 120.400 -0.020 0.000 2.272 150 D HA 0.039 4.658 4.640 -0.034 0.000 0.308 150 D C 1.635 177.888 176.300 -0.078 0.000 1.104 150 D CA 0.179 54.157 54.000 -0.037 0.000 0.939 150 D CB -0.393 40.444 40.800 0.061 0.000 1.733 150 D HN -0.308 nan 8.370 nan 0.000 0.517 151 M N 0.321 119.870 119.600 -0.085 0.000 2.077 151 M HA 0.052 4.511 4.480 -0.034 0.000 0.261 151 M C 2.334 178.517 176.300 -0.195 0.000 1.070 151 M CA 1.301 56.534 55.300 -0.112 0.000 1.125 151 M CB -1.178 31.365 32.600 -0.096 0.000 1.339 151 M HN 0.219 nan 8.290 nan 0.000 0.409 152 M N 0.492 119.913 119.600 -0.298 0.000 2.086 152 M HA -0.185 4.275 4.480 -0.034 0.000 0.261 152 M C 2.208 178.167 176.300 -0.569 0.000 1.067 152 M CA 2.292 57.210 55.300 -0.637 0.000 1.116 152 M CB -0.281 31.928 32.600 -0.651 0.000 1.348 152 M HN 0.484 nan 8.290 nan 0.000 0.407 153 T N -2.764 111.627 114.554 -0.271 0.000 2.746 153 T HA -0.120 4.210 4.350 -0.034 0.000 0.267 153 T C 1.662 176.371 174.700 0.014 0.000 1.039 153 T CA 1.919 63.962 62.100 -0.095 0.000 1.142 153 T CB -1.146 67.689 68.868 -0.054 0.000 0.866 153 T HN 0.368 nan 8.240 nan 0.000 0.444 154 T N 1.568 116.108 114.554 -0.022 0.000 2.674 154 T HA 0.068 4.397 4.350 -0.034 0.000 0.265 154 T C 2.340 177.090 174.700 0.084 0.000 1.039 154 T CA 1.395 63.514 62.100 0.032 0.000 1.150 154 T CB -1.184 67.660 68.868 -0.040 0.000 0.864 154 T HN 0.599 nan 8.240 nan 0.000 0.427 155 G N 1.126 109.953 108.800 0.045 0.000 2.491 155 G HA2 -0.199 3.740 3.960 -0.034 0.000 0.218 155 G HA3 -0.199 3.740 3.960 -0.034 0.000 0.218 155 G C 1.282 176.374 174.900 0.319 0.000 1.180 155 G CA 0.655 45.834 45.100 0.131 0.000 0.774 155 G HN 0.375 nan 8.290 nan 0.000 0.562 156 F N 0.387 120.349 119.950 0.020 0.000 2.171 156 F HA 0.006 4.542 4.527 0.015 0.000 0.300 156 F C 2.263 178.128 175.800 0.108 0.000 1.090 156 F CA 0.881 58.907 58.000 0.042 0.000 1.293 156 F CB -1.314 37.703 39.000 0.028 0.000 1.013 156 F HN 0.362 nan 8.300 nan 0.000 0.486 157 H N -0.559 118.629 119.070 0.197 0.000 2.456 157 H HA -0.081 4.452 4.556 -0.039 0.000 0.296 157 H C 2.388 177.770 175.328 0.089 0.000 1.079 157 H CA 0.626 56.743 56.048 0.116 0.000 1.322 157 H CB -0.118 29.692 29.762 0.080 0.000 1.388 157 H HN 0.299 nan 8.280 nan 0.000 0.538 158 G N 0.221 109.107 108.800 0.144 0.000 2.433 158 G HA2 -0.277 3.662 3.960 -0.034 0.000 0.216 158 G HA3 -0.277 3.662 3.960 -0.034 0.000 0.216 158 G C 1.873 176.802 174.900 0.049 0.000 1.186 158 G CA 0.734 45.862 45.100 0.046 0.000 0.779 158 G HN 0.495 nan 8.290 nan 0.000 0.543 159 A N 0.980 123.840 122.820 0.066 0.000 1.877 159 A HA -0.053 4.246 4.320 -0.034 0.000 0.216 159 A C 2.161 179.768 177.584 0.038 0.000 1.186 159 A CA 2.010 54.062 52.037 0.025 0.000 0.620 159 A CB -0.502 18.477 19.000 -0.036 0.000 0.822 159 A HN 0.474 nan 8.150 nan 0.000 0.443 160 E N -0.069 120.182 120.200 0.085 0.000 2.070 160 E HA -0.208 4.121 4.350 -0.034 0.000 0.197 160 E C 1.935 178.593 176.600 0.097 0.000 1.004 160 E CA 1.420 57.887 56.400 0.111 0.000 0.805 160 E CB -0.408 29.418 29.700 0.211 0.000 0.744 160 E HN 0.640 nan 8.360 nan 0.000 0.451 161 L N 0.504 121.771 121.223 0.074 0.000 2.191 161 L HA -0.129 4.191 4.340 -0.034 0.000 0.212 161 L C 2.550 179.439 176.870 0.031 0.000 1.103 161 L CA 0.639 55.495 54.840 0.026 0.000 0.769 161 L CB -0.488 41.523 42.059 -0.079 0.000 0.908 161 L HN 0.141 nan 8.230 nan 0.000 0.438 162 A N -0.952 121.886 122.820 0.029 0.000 2.019 162 A HA -0.207 4.093 4.320 -0.034 0.000 0.219 162 A C 0.722 178.325 177.584 0.032 0.000 1.164 162 A CA 1.200 53.255 52.037 0.030 0.000 0.644 162 A CB -0.237 18.778 19.000 0.025 0.000 0.805 162 A HN 0.570 nan 8.150 nan 0.000 0.449 163 D N -1.065 119.354 120.400 0.032 0.000 2.718 163 D HA -0.139 4.480 4.640 -0.034 0.000 0.242 163 D C -0.221 176.091 176.300 0.019 0.000 1.123 163 D CA 0.858 54.875 54.000 0.028 0.000 0.690 163 D CB -1.807 39.013 40.800 0.033 0.000 1.059 163 D HN 0.588 nan 8.370 nan 0.000 0.429 164 I N 0.418 120.995 120.570 0.012 0.000 2.754 164 I HA 0.017 4.166 4.170 -0.034 0.000 0.285 164 I C 1.236 177.353 176.117 0.001 0.000 1.166 164 I CA 0.574 61.877 61.300 0.004 0.000 1.417 164 I CB 0.542 38.539 38.000 -0.005 0.000 1.382 164 I HN -0.073 nan 8.210 nan 0.000 0.588 165 E N 4.554 124.754 120.200 -0.001 0.000 2.277 165 E HA 0.450 4.780 4.350 -0.034 0.000 0.266 165 E C -1.042 175.554 176.600 -0.006 0.000 0.901 165 E CA -1.020 55.378 56.400 -0.003 0.000 0.782 165 E CB 2.183 31.882 29.700 -0.002 0.000 1.228 165 E HN 0.395 nan 8.360 nan 0.000 0.424 166 L N 1.833 123.051 121.223 -0.008 0.000 2.628 166 L HA -0.055 4.264 4.340 -0.034 0.000 0.274 166 L C 1.359 178.225 176.870 -0.008 0.000 1.209 166 L CA 1.156 55.990 54.840 -0.010 0.000 0.930 166 L CB -0.463 41.590 42.059 -0.010 0.000 1.183 166 L HN 1.084 nan 8.230 nan 0.000 0.492 167 G N 2.140 110.935 108.800 -0.008 0.000 2.253 167 G HA2 -0.292 3.648 3.960 -0.034 0.000 0.251 167 G HA3 -0.292 3.648 3.960 -0.034 0.000 0.251 167 G C 0.539 175.437 174.900 -0.003 0.000 0.998 167 G CA 0.042 45.139 45.100 -0.006 0.000 0.621 167 G HN 1.003 nan 8.290 nan 0.000 0.524 168 A N 0.292 123.110 122.820 -0.003 0.000 2.555 168 A HA 0.518 4.817 4.320 -0.034 0.000 0.233 168 A C 0.762 178.347 177.584 0.003 0.000 1.060 168 A CA 1.586 53.623 52.037 0.001 0.000 0.759 168 A CB 0.181 19.182 19.000 0.002 0.000 0.995 168 A HN 0.848 nan 8.150 nan 0.000 0.506 169 T N 2.347 116.906 114.554 0.007 0.000 2.728 169 T HA 0.464 4.794 4.350 -0.034 0.000 0.296 169 T C -0.185 174.523 174.700 0.014 0.000 0.940 169 T CA -0.143 61.963 62.100 0.010 0.000 1.013 169 T CB 0.453 69.328 68.868 0.012 0.000 0.912 169 T HN 0.430 nan 8.240 nan 0.000 0.484 170 V N 2.729 122.652 119.914 0.015 0.000 2.581 170 V HA 0.821 4.921 4.120 -0.034 0.000 0.303 170 V C 0.017 176.126 176.094 0.025 0.000 1.041 170 V CA -0.984 61.328 62.300 0.020 0.000 0.907 170 V CB 1.780 33.612 31.823 0.014 0.000 0.994 170 V HN 0.999 nan 8.190 nan 0.000 0.442 171 A N 3.944 126.783 122.820 0.032 0.000 2.331 171 A HA 0.827 5.126 4.320 -0.034 0.000 0.320 171 A C -0.976 176.633 177.584 0.042 0.000 1.138 171 A CA -0.516 51.543 52.037 0.037 0.000 0.790 171 A CB 1.555 20.579 19.000 0.040 0.000 1.206 171 A HN 0.638 nan 8.150 nan 0.000 0.470 172 V N 3.989 123.930 119.914 0.044 0.000 2.357 172 V HA 0.300 4.399 4.120 -0.034 0.000 0.284 172 V C -0.290 175.836 176.094 0.054 0.000 1.018 172 V CA -0.224 62.105 62.300 0.048 0.000 0.841 172 V CB 1.156 33.008 31.823 0.047 0.000 0.991 172 V HN 0.742 nan 8.190 nan 0.000 0.437 173 L N 5.127 126.384 121.223 0.056 0.000 2.259 173 L HA 0.752 5.072 4.340 -0.034 0.000 0.288 173 L C 0.743 177.647 176.870 0.057 0.000 1.051 173 L CA -0.165 54.713 54.840 0.063 0.000 0.824 173 L CB 0.830 42.931 42.059 0.069 0.000 1.206 173 L HN 0.922 nan 8.230 nan 0.000 0.429 174 G N 4.043 112.880 108.800 0.061 0.000 3.224 174 G HA2 -0.125 3.814 3.960 -0.034 0.000 0.684 174 G HA3 -0.125 3.814 3.960 -0.034 0.000 0.684 174 G C -0.346 174.583 174.900 0.048 0.000 1.180 174 G CA -0.510 44.621 45.100 0.051 0.000 1.099 174 G HN 0.817 nan 8.290 nan 0.000 0.476 175 I N 1.136 121.740 120.570 0.057 0.000 3.712 175 I HA 0.546 4.696 4.170 -0.034 0.000 0.342 175 I C 0.974 177.125 176.117 0.057 0.000 1.487 175 I CA -0.149 61.188 61.300 0.061 0.000 1.179 175 I CB -0.124 37.919 38.000 0.071 0.000 1.403 175 I HN 0.518 nan 8.210 nan 0.000 0.444 176 G N 2.656 111.480 108.800 0.039 0.000 2.525 176 G HA2 0.229 4.169 3.960 -0.034 0.000 0.276 176 G HA3 0.229 4.169 3.960 -0.034 0.000 0.276 176 G C -1.195 173.722 174.900 0.028 0.000 1.388 176 G CA -0.641 44.477 45.100 0.029 0.000 1.050 176 G HN 0.241 nan 8.290 nan 0.000 0.520 177 P HA -0.092 nan 4.420 nan 0.000 0.218 177 P C 1.890 179.181 177.300 -0.015 0.000 1.148 177 P CA 0.921 64.026 63.100 0.009 0.000 0.822 177 P CB 0.094 31.791 31.700 -0.005 0.000 0.784 178 V N 0.650 120.552 119.914 -0.020 0.000 2.379 178 V HA -0.094 4.005 4.120 -0.034 0.000 0.245 178 V C 2.941 179.033 176.094 -0.003 0.000 1.044 178 V CA 2.373 64.658 62.300 -0.026 0.000 1.036 178 V CB -1.799 30.004 31.823 -0.033 0.000 0.664 178 V HN 0.161 nan 8.190 nan 0.000 0.453 179 G N -0.173 108.633 108.800 0.010 0.000 2.422 179 G HA2 -0.190 3.749 3.960 -0.034 0.000 0.218 179 G HA3 -0.190 3.749 3.960 -0.034 0.000 0.218 179 G C 1.566 176.488 174.900 0.037 0.000 1.146 179 G CA 0.781 45.898 45.100 0.029 0.000 0.769 179 G HN 0.461 nan 8.290 nan 0.000 0.547 180 L N -0.030 121.213 121.223 0.035 0.000 2.083 180 L HA -0.059 4.260 4.340 -0.034 0.000 0.209 180 L C 2.922 179.734 176.870 -0.097 0.000 1.083 180 L CA 0.694 55.558 54.840 0.041 0.000 0.752 180 L CB -0.351 41.772 42.059 0.107 0.000 0.899 180 L HN 0.167 nan 8.230 nan 0.000 0.433 181 M N -0.689 118.859 119.600 -0.087 0.000 2.419 181 M HA -0.027 4.433 4.480 -0.034 0.000 0.264 181 M C 2.437 178.839 176.300 0.169 0.000 1.082 181 M CA 1.282 56.567 55.300 -0.025 0.000 1.119 181 M CB -1.164 31.383 32.600 -0.088 0.000 1.398 181 M HN 0.236 nan 8.290 nan 0.000 0.453 182 A N -0.231 122.646 122.820 0.094 0.000 1.968 182 A HA -0.002 4.297 4.320 -0.034 0.000 0.217 182 A C 2.354 179.967 177.584 0.047 0.000 1.169 182 A CA 1.063 53.156 52.037 0.093 0.000 0.638 182 A CB -0.631 18.407 19.000 0.063 0.000 0.812 182 A HN 0.275 nan 8.150 nan 0.000 0.446 183 V N -0.272 119.665 119.914 0.040 0.000 2.453 183 V HA -0.165 3.934 4.120 -0.034 0.000 0.247 183 V C 2.960 179.063 176.094 0.015 0.000 1.048 183 V CA 1.723 64.047 62.300 0.040 0.000 1.049 183 V CB -1.071 30.802 31.823 0.084 0.000 0.672 183 V HN 0.567 nan 8.190 nan 0.000 0.457 184 A N 0.641 123.456 122.820 -0.007 0.000 1.929 184 A HA 0.023 4.322 4.320 -0.034 0.000 0.216 184 A C 2.387 179.848 177.584 -0.204 0.000 1.176 184 A CA 1.647 53.660 52.037 -0.040 0.000 0.628 184 A CB -1.073 17.907 19.000 -0.034 0.000 0.816 184 A HN 0.493 nan 8.150 nan 0.000 0.444 185 G N -0.159 108.491 108.800 -0.249 0.000 2.433 185 G HA2 -0.031 3.909 3.960 -0.034 0.000 0.216 185 G HA3 -0.031 3.909 3.960 -0.034 0.000 0.216 185 G C 1.802 176.551 174.900 -0.253 0.000 1.186 185 G CA 1.577 46.388 45.100 -0.482 0.000 0.779 185 G HN 0.787 nan 8.290 nan 0.000 0.543 186 A N 0.830 123.582 122.820 -0.114 0.000 1.917 186 A HA -0.113 4.187 4.320 -0.034 0.000 0.219 186 A C 2.228 179.767 177.584 -0.076 0.000 1.182 186 A CA 2.319 54.315 52.037 -0.068 0.000 0.633 186 A CB -0.486 18.500 19.000 -0.024 0.000 0.819 186 A HN 0.452 nan 8.150 nan 0.000 0.448 187 K N -0.391 119.963 120.400 -0.077 0.000 2.211 187 K HA 0.004 4.304 4.320 -0.034 0.000 0.203 187 K C 1.607 178.152 176.600 -0.091 0.000 1.050 187 K CA 1.081 57.330 56.287 -0.064 0.000 0.945 187 K CB -0.251 32.225 32.500 -0.041 0.000 0.732 187 K HN 0.493 nan 8.250 nan 0.000 0.451 188 L N 0.414 121.541 121.223 -0.160 0.000 2.395 188 L HA 0.009 4.329 4.340 -0.034 0.000 0.218 188 L C 1.738 178.526 176.870 -0.137 0.000 1.130 188 L CA 0.237 54.968 54.840 -0.181 0.000 0.826 188 L CB 0.022 41.871 42.059 -0.348 0.000 0.941 188 L HN 0.046 nan 8.230 nan 0.000 0.451 189 R N 0.119 120.546 120.500 -0.121 0.000 2.334 189 R HA 0.234 4.553 4.340 -0.034 0.000 0.216 189 R C 1.075 177.346 176.300 -0.049 0.000 0.905 189 R CA 0.551 56.605 56.100 -0.077 0.000 1.064 189 R CB 0.003 30.264 30.300 -0.064 0.000 1.046 189 R HN 0.300 nan 8.270 nan 0.000 0.508 190 G N 0.520 109.291 108.800 -0.049 0.000 2.140 190 G HA2 -0.250 3.689 3.960 -0.034 0.000 0.211 190 G HA3 -0.250 3.689 3.960 -0.034 0.000 0.211 190 G C 0.268 175.154 174.900 -0.024 0.000 1.013 190 G CA 0.072 45.153 45.100 -0.032 0.000 0.705 190 G HN 0.535 nan 8.290 nan 0.000 0.508 191 A N -0.416 122.388 122.820 -0.026 0.000 2.466 191 A HA 0.734 5.033 4.320 -0.034 0.000 0.238 191 A C 1.523 179.100 177.584 -0.012 0.000 1.074 191 A CA 1.332 53.359 52.037 -0.016 0.000 0.774 191 A CB 0.459 19.450 19.000 -0.015 0.000 1.015 191 A HN 1.541 nan 8.150 nan 0.000 0.498 192 G N 0.401 109.197 108.800 -0.006 0.000 2.548 192 G HA2 0.217 4.157 3.960 -0.034 0.000 0.221 192 G HA3 0.217 4.157 3.960 -0.034 0.000 0.221 192 G C 0.658 175.558 174.900 -0.000 0.000 1.796 192 G CA -0.134 44.964 45.100 -0.004 0.000 0.889 192 G HN 0.842 nan 8.290 nan 0.000 0.599 193 R N 0.435 120.937 120.500 0.003 0.000 2.347 193 R HA 0.382 4.702 4.340 -0.034 0.000 0.304 193 R C -0.877 175.430 176.300 0.010 0.000 1.072 193 R CA -0.042 56.062 56.100 0.007 0.000 0.980 193 R CB 0.051 30.357 30.300 0.009 0.000 0.986 193 R HN 0.227 nan 8.270 nan 0.000 0.448 194 I N 6.881 127.459 120.570 0.014 0.000 2.382 194 I HA 0.269 4.419 4.170 -0.034 0.000 0.286 194 I C -0.207 175.925 176.117 0.026 0.000 1.002 194 I CA -0.638 60.673 61.300 0.019 0.000 1.135 194 I CB 1.761 39.772 38.000 0.020 0.000 1.288 194 I HN 0.502 nan 8.210 nan 0.000 0.448 195 I N 5.990 126.577 120.570 0.028 0.000 2.304 195 I HA 0.435 4.585 4.170 -0.034 0.000 0.291 195 I C 0.457 176.597 176.117 0.040 0.000 1.018 195 I CA -0.334 60.986 61.300 0.032 0.000 1.260 195 I CB 1.347 39.365 38.000 0.031 0.000 1.390 195 I HN 0.579 nan 8.210 nan 0.000 0.475 196 A N 6.948 129.793 122.820 0.043 0.000 2.260 196 A HA 0.610 4.909 4.320 -0.034 0.000 0.308 196 A C -0.358 177.257 177.584 0.051 0.000 1.254 196 A CA -0.440 51.627 52.037 0.051 0.000 0.874 196 A CB 0.805 19.840 19.000 0.058 0.000 1.153 196 A HN 0.484 nan 8.150 nan 0.000 0.527 197 V N 2.986 122.935 119.914 0.059 0.000 2.348 197 V HA 0.702 4.802 4.120 -0.034 0.000 0.270 197 V C 0.732 176.874 176.094 0.079 0.000 1.037 197 V CA 0.728 63.070 62.300 0.070 0.000 0.872 197 V CB 0.592 32.464 31.823 0.081 0.000 1.002 197 V HN 1.291 nan 8.190 nan 0.000 0.464 198 G N 2.856 111.696 108.800 0.067 0.000 2.547 198 G HA2 0.488 4.427 3.960 -0.034 0.000 0.291 198 G HA3 0.488 4.427 3.960 -0.034 0.000 0.291 198 G C 0.046 174.952 174.900 0.009 0.000 1.471 198 G CA 0.247 45.386 45.100 0.065 0.000 0.798 198 G HN 0.625 nan 8.290 nan 0.000 0.504 199 S N -0.807 114.892 115.700 -0.003 0.000 2.665 199 S HA 0.204 4.653 4.470 -0.034 0.000 0.240 199 S C 0.824 175.401 174.600 -0.038 0.000 1.081 199 S CA -0.290 57.860 58.200 -0.082 0.000 0.887 199 S CB 0.160 63.238 63.200 -0.204 0.000 0.805 199 S HN 0.545 nan 8.310 nan 0.000 0.486 200 R N 3.518 124.020 120.500 0.003 0.000 2.483 200 R HA 0.134 4.454 4.340 -0.034 0.000 0.329 200 R C -1.569 174.735 176.300 0.006 0.000 0.961 200 R CA -0.845 55.261 56.100 0.010 0.000 1.041 200 R CB 0.003 30.319 30.300 0.027 0.000 0.930 200 R HN 0.358 nan 8.270 nan 0.000 0.413 201 P HA -0.255 nan 4.420 nan 0.000 0.217 201 P C 1.268 178.570 177.300 0.004 0.000 1.151 201 P CA 1.106 64.204 63.100 -0.003 0.000 0.849 201 P CB 0.199 31.895 31.700 -0.008 0.000 0.787 202 V N -0.245 119.673 119.914 0.008 0.000 2.515 202 V HA -0.199 3.900 4.120 -0.034 0.000 0.250 202 V C 2.451 178.558 176.094 0.021 0.000 1.058 202 V CA 1.980 64.285 62.300 0.007 0.000 1.064 202 V CB -1.180 30.649 31.823 0.010 0.000 0.675 202 V HN 0.149 nan 8.190 nan 0.000 0.461 203 C N -0.090 119.229 119.300 0.033 0.000 2.466 203 C HA -0.050 4.390 4.460 -0.034 0.000 0.278 203 C C 2.691 177.719 174.990 0.064 0.000 1.288 203 C CA 1.256 60.307 59.018 0.054 0.000 1.722 203 C CB -0.875 26.897 27.740 0.052 0.000 2.017 203 C HN 0.651 nan 8.230 nan 0.000 0.488 204 V N 0.071 120.011 119.914 0.043 0.000 2.515 204 V HA -0.158 3.941 4.120 -0.034 0.000 0.250 204 V C 2.072 178.193 176.094 0.045 0.000 1.058 204 V CA 2.591 64.917 62.300 0.043 0.000 1.064 204 V CB -0.889 30.948 31.823 0.022 0.000 0.675 204 V HN 0.564 nan 8.190 nan 0.000 0.461 205 D N 0.872 121.290 120.400 0.030 0.000 2.219 205 D HA -0.095 4.524 4.640 -0.034 0.000 0.205 205 D C 1.988 178.309 176.300 0.035 0.000 0.970 205 D CA 1.518 55.529 54.000 0.018 0.000 0.851 205 D CB 0.384 41.178 40.800 -0.010 0.000 0.943 205 D HN 0.584 nan 8.370 nan 0.000 0.488 206 A N 1.007 123.862 122.820 0.059 0.000 1.878 206 A HA 0.187 4.487 4.320 -0.034 0.000 0.213 206 A C 2.463 180.156 177.584 0.181 0.000 1.192 206 A CA 1.534 53.631 52.037 0.101 0.000 0.619 206 A CB -0.812 18.280 19.000 0.154 0.000 0.837 206 A HN 0.261 nan 8.150 nan 0.000 0.446 207 A N 0.386 123.313 122.820 0.178 0.000 1.927 207 A HA -0.272 4.028 4.320 -0.034 0.000 0.220 207 A C 2.101 179.765 177.584 0.134 0.000 1.185 207 A CA 2.181 54.325 52.037 0.179 0.000 0.639 207 A CB -0.562 18.509 19.000 0.118 0.000 0.820 207 A HN 0.569 nan 8.150 nan 0.000 0.451 208 K N -1.995 118.462 120.400 0.095 0.000 2.026 208 K HA -0.170 4.129 4.320 -0.034 0.000 0.208 208 K C 2.012 178.649 176.600 0.062 0.000 1.048 208 K CA 1.651 57.978 56.287 0.067 0.000 0.929 208 K CB -0.422 32.111 32.500 0.054 0.000 0.713 208 K HN 0.602 nan 8.250 nan 0.000 0.439 209 Y N 0.375 120.626 120.300 -0.082 0.000 2.256 209 Y HA -0.242 4.321 4.550 0.021 0.000 0.288 209 Y C 1.161 176.949 175.900 -0.187 0.000 1.155 209 Y CA 1.434 59.421 58.100 -0.187 0.000 1.203 209 Y CB -0.105 38.151 38.460 -0.340 0.000 0.980 209 Y HN 0.047 nan 8.280 nan 0.000 0.530 210 Y N -0.259 119.970 120.300 -0.119 0.000 2.493 210 Y HA 0.348 4.853 4.550 -0.075 0.000 0.275 210 Y C 1.755 177.591 175.900 -0.106 0.000 1.183 210 Y CA 0.082 58.078 58.100 -0.173 0.000 1.258 210 Y CB 0.437 38.885 38.460 -0.021 0.000 1.108 210 Y HN 0.238 nan 8.280 nan 0.000 0.521 211 G N -0.918 107.902 108.800 0.033 0.000 2.255 211 G HA2 -0.115 3.824 3.960 -0.034 0.000 0.196 211 G HA3 -0.115 3.824 3.960 -0.034 0.000 0.196 211 G C 0.409 175.328 174.900 0.031 0.000 0.998 211 G CA -0.411 44.701 45.100 0.020 0.000 0.656 211 G HN 0.505 nan 8.290 nan 0.000 0.490 212 A N 0.957 123.809 122.820 0.054 0.000 2.520 212 A HA 0.574 4.874 4.320 -0.034 0.000 0.245 212 A C 1.533 179.135 177.584 0.031 0.000 1.072 212 A CA 1.836 53.901 52.037 0.047 0.000 0.761 212 A CB 0.259 19.296 19.000 0.062 0.000 1.004 212 A HN 1.490 nan 8.150 nan 0.000 0.499 213 T N -1.272 113.297 114.554 0.025 0.000 3.001 213 T HA 0.325 4.654 4.350 -0.034 0.000 0.251 213 T C -0.305 174.406 174.700 0.018 0.000 1.040 213 T CA 0.630 62.741 62.100 0.018 0.000 0.985 213 T CB -0.199 68.676 68.868 0.013 0.000 1.011 213 T HN 0.596 nan 8.240 nan 0.000 0.509 214 D N 0.712 121.125 120.400 0.022 0.000 2.990 214 D HA 0.490 5.110 4.640 -0.034 0.000 0.227 214 D C -1.202 175.112 176.300 0.024 0.000 1.249 214 D CA -0.581 53.431 54.000 0.020 0.000 0.891 214 D CB 1.540 42.352 40.800 0.019 0.000 1.647 214 D HN 0.054 nan 8.370 nan 0.000 0.530 215 I N 1.746 122.328 120.570 0.020 0.000 2.359 215 I HA 0.396 4.546 4.170 -0.034 0.000 0.294 215 I C -0.392 175.734 176.117 0.015 0.000 0.987 215 I CA -0.819 60.492 61.300 0.020 0.000 1.225 215 I CB 1.506 39.514 38.000 0.013 0.000 1.366 215 I HN 0.208 nan 8.210 nan 0.000 0.466 216 V N 6.612 126.539 119.914 0.021 0.000 2.349 216 V HA 0.308 4.407 4.120 -0.034 0.000 0.284 216 V C 0.151 176.254 176.094 0.016 0.000 1.014 216 V CA -0.729 61.584 62.300 0.023 0.000 0.826 216 V CB 1.618 33.464 31.823 0.039 0.000 1.009 216 V HN 0.667 nan 8.190 nan 0.000 0.431 217 N N 3.613 122.300 118.700 -0.023 0.000 2.422 217 N HA 0.133 4.853 4.740 -0.034 0.000 0.266 217 N C 0.859 176.315 175.510 -0.090 0.000 1.007 217 N CA -0.443 52.544 53.050 -0.105 0.000 0.941 217 N CB 1.414 39.807 38.487 -0.157 0.000 1.115 217 N HN 0.694 nan 8.380 nan 0.000 0.492 218 Y N 3.293 123.604 120.300 0.018 0.000 2.465 218 Y HA 0.022 4.551 4.550 -0.035 0.000 0.289 218 Y C 1.023 176.932 175.900 0.014 0.000 1.150 218 Y CA 1.049 59.159 58.100 0.017 0.000 1.293 218 Y CB -0.313 38.157 38.460 0.018 0.000 0.977 218 Y HN 0.397 nan 8.280 nan 0.000 0.556 219 K N 0.437 120.633 120.400 -0.340 0.000 2.611 219 K HA -0.039 4.260 4.320 -0.034 0.000 0.193 219 K C -0.236 176.341 176.600 -0.039 0.000 1.026 219 K CA 0.772 56.964 56.287 -0.159 0.000 1.063 219 K CB -0.030 32.278 32.500 -0.321 0.000 0.839 219 K HN 0.382 nan 8.250 nan 0.000 0.505 220 D N -0.193 120.204 120.400 -0.004 0.000 2.540 220 D HA 0.169 4.788 4.640 -0.034 0.000 0.229 220 D C 0.327 176.647 176.300 0.034 0.000 1.250 220 D CA 0.100 54.105 54.000 0.007 0.000 0.817 220 D CB 1.348 42.144 40.800 -0.008 0.000 1.060 220 D HN 0.241 nan 8.370 nan 0.000 0.508 221 G N 0.698 109.536 108.800 0.064 0.000 2.353 221 G HA2 0.034 3.974 3.960 -0.034 0.000 0.424 221 G HA3 0.034 3.974 3.960 -0.034 0.000 0.424 221 G C -2.995 171.954 174.900 0.081 0.000 1.320 221 G CA -1.198 43.940 45.100 0.063 0.000 0.995 221 G HN -0.175 nan 8.290 nan 0.000 0.580 222 P HA 0.350 nan 4.420 nan 0.000 0.268 222 P C 1.290 178.628 177.300 0.063 0.000 1.204 222 P CA -0.390 62.746 63.100 0.059 0.000 0.768 222 P CB 0.569 32.293 31.700 0.040 0.000 0.842 223 I N 2.665 123.279 120.570 0.073 0.000 2.076 223 I HA -0.302 3.847 4.170 -0.034 0.000 0.237 223 I C 2.278 178.426 176.117 0.052 0.000 1.059 223 I CA 1.579 62.922 61.300 0.071 0.000 1.317 223 I CB -0.619 37.427 38.000 0.077 0.000 1.037 223 I HN 0.495 nan 8.210 nan 0.000 0.398 224 E N 1.482 121.708 120.200 0.044 0.000 2.108 224 E HA -0.296 4.033 4.350 -0.034 0.000 0.203 224 E C 2.071 178.692 176.600 0.034 0.000 1.022 224 E CA 2.256 58.679 56.400 0.038 0.000 0.823 224 E CB -1.059 28.661 29.700 0.033 0.000 0.744 224 E HN 0.642 nan 8.360 nan 0.000 0.456 225 S N 0.809 116.529 115.700 0.033 0.000 2.402 225 S HA -0.174 4.276 4.470 -0.034 0.000 0.229 225 S C 2.113 176.730 174.600 0.029 0.000 1.021 225 S CA 1.073 59.290 58.200 0.029 0.000 0.974 225 S CB -0.296 62.920 63.200 0.027 0.000 0.800 225 S HN 0.289 nan 8.310 nan 0.000 0.484 226 Q N 0.386 120.206 119.800 0.033 0.000 2.020 226 Q HA 0.050 4.369 4.340 -0.034 0.000 0.198 226 Q C 2.146 178.164 176.000 0.029 0.000 0.974 226 Q CA 1.344 57.166 55.803 0.031 0.000 0.829 226 Q CB -0.382 28.377 28.738 0.035 0.000 0.894 226 Q HN 0.469 nan 8.270 nan 0.000 0.433 227 I N 0.544 121.134 120.570 0.033 0.000 2.208 227 I HA -0.301 3.848 4.170 -0.034 0.000 0.245 227 I C 2.176 178.308 176.117 0.026 0.000 1.097 227 I CA 1.329 62.648 61.300 0.030 0.000 1.363 227 I CB -0.322 37.699 38.000 0.035 0.000 1.051 227 I HN 0.284 nan 8.210 nan 0.000 0.413 228 M N -0.157 119.459 119.600 0.026 0.000 2.149 228 M HA -0.194 4.266 4.480 -0.034 0.000 0.261 228 M C 1.959 178.270 176.300 0.019 0.000 1.064 228 M CA 1.553 56.866 55.300 0.022 0.000 1.102 228 M CB -1.468 31.146 32.600 0.022 0.000 1.369 228 M HN 0.331 nan 8.290 nan 0.000 0.408 229 N N 0.537 119.249 118.700 0.019 0.000 2.135 229 N HA -0.032 4.688 4.740 -0.034 0.000 0.186 229 N C 1.958 177.477 175.510 0.015 0.000 1.027 229 N CA 1.060 54.120 53.050 0.016 0.000 0.849 229 N CB -0.465 38.032 38.487 0.016 0.000 1.002 229 N HN 0.370 nan 8.380 nan 0.000 0.425 230 L N 0.835 122.068 121.223 0.016 0.000 2.127 230 L HA -0.110 4.210 4.340 -0.034 0.000 0.211 230 L C 1.419 178.297 176.870 0.014 0.000 1.089 230 L CA 1.309 56.158 54.840 0.015 0.000 0.757 230 L CB -0.668 41.402 42.059 0.017 0.000 0.899 230 L HN 0.297 nan 8.230 nan 0.000 0.434 231 T N -4.631 109.932 114.554 0.015 0.000 3.258 231 T HA 0.225 4.554 4.350 -0.034 0.000 0.259 231 T C 0.416 175.123 174.700 0.011 0.000 0.963 231 T CA -0.464 61.644 62.100 0.013 0.000 0.919 231 T CB 0.195 69.072 68.868 0.015 0.000 1.110 231 T HN 0.085 nan 8.240 nan 0.000 0.550 232 E N 0.858 121.064 120.200 0.011 0.000 2.325 232 E HA -0.198 4.132 4.350 -0.034 0.000 0.232 232 E C 1.323 177.929 176.600 0.010 0.000 1.276 232 E CA 1.270 57.676 56.400 0.009 0.000 0.717 232 E CB -1.787 27.917 29.700 0.007 0.000 1.192 232 E HN 1.059 nan 8.360 nan 0.000 0.380 233 G N -1.169 107.638 108.800 0.012 0.000 2.162 233 G HA2 -0.460 3.479 3.960 -0.034 0.000 0.260 233 G HA3 -0.460 3.479 3.960 -0.034 0.000 0.260 233 G C 0.977 175.885 174.900 0.012 0.000 0.976 233 G CA 0.823 45.931 45.100 0.013 0.000 0.655 233 G HN 0.445 nan 8.290 nan 0.000 0.533 234 K N 0.213 120.620 120.400 0.011 0.000 2.167 234 K HA 0.375 4.674 4.320 -0.034 0.000 0.203 234 K C 1.669 178.277 176.600 0.014 0.000 1.052 234 K CA 0.751 57.044 56.287 0.010 0.000 0.956 234 K CB -0.019 32.486 32.500 0.008 0.000 0.735 234 K HN 1.539 nan 8.250 nan 0.000 0.451 235 G N 0.967 109.777 108.800 0.018 0.000 2.685 235 G HA2 -0.215 3.725 3.960 -0.034 0.000 0.387 235 G HA3 -0.215 3.725 3.960 -0.034 0.000 0.387 235 G C -0.362 174.551 174.900 0.022 0.000 1.324 235 G CA -0.443 44.670 45.100 0.023 0.000 0.878 235 G HN 0.231 nan 8.290 nan 0.000 0.527 236 V N -2.929 117.001 119.914 0.027 0.000 2.966 236 V HA 0.779 4.879 4.120 -0.034 0.000 0.317 236 V C 0.901 177.011 176.094 0.025 0.000 1.070 236 V CA 0.369 62.684 62.300 0.025 0.000 1.008 236 V CB 1.931 33.772 31.823 0.030 0.000 1.070 236 V HN 0.702 nan 8.190 nan 0.000 0.457 237 D N 1.347 121.759 120.400 0.021 0.000 2.323 237 D HA 0.363 4.983 4.640 -0.034 0.000 0.209 237 D C 0.600 176.916 176.300 0.027 0.000 0.973 237 D CA 1.668 55.680 54.000 0.020 0.000 0.874 237 D CB 1.070 41.878 40.800 0.013 0.000 0.930 237 D HN 0.980 nan 8.370 nan 0.000 0.521 238 A N -0.161 122.677 122.820 0.030 0.000 2.594 238 A HA 0.647 4.946 4.320 -0.034 0.000 0.296 238 A C -1.708 175.899 177.584 0.039 0.000 1.056 238 A CA -0.375 51.684 52.037 0.037 0.000 0.693 238 A CB 1.501 20.519 19.000 0.031 0.000 1.278 238 A HN 0.003 nan 8.150 nan 0.000 0.408 239 A N 1.584 124.431 122.820 0.046 0.000 2.353 239 A HA 0.738 5.038 4.320 -0.034 0.000 0.299 239 A C -0.789 176.825 177.584 0.049 0.000 1.089 239 A CA -0.310 51.756 52.037 0.048 0.000 0.736 239 A CB 0.471 19.504 19.000 0.054 0.000 1.195 239 A HN 0.802 nan 8.150 nan 0.000 0.447 240 I N 3.250 123.848 120.570 0.046 0.000 2.331 240 I HA 0.312 4.462 4.170 -0.034 0.000 0.292 240 I C -0.477 175.673 176.117 0.054 0.000 0.998 240 I CA -0.311 61.017 61.300 0.046 0.000 1.267 240 I CB 1.433 39.456 38.000 0.039 0.000 1.386 240 I HN 0.500 nan 8.210 nan 0.000 0.476 241 I N 5.951 126.560 120.570 0.065 0.000 2.304 241 I HA 0.311 4.461 4.170 -0.034 0.000 0.291 241 I C 0.769 176.906 176.117 0.033 0.000 1.018 241 I CA 0.088 61.435 61.300 0.078 0.000 1.260 241 I CB 1.495 39.590 38.000 0.158 0.000 1.390 241 I HN 0.718 nan 8.210 nan 0.000 0.475 242 A N 4.985 127.812 122.820 0.011 0.000 2.571 242 A HA 0.739 5.038 4.320 -0.034 0.000 0.274 242 A C 0.531 178.084 177.584 -0.052 0.000 1.196 242 A CA 0.044 52.069 52.037 -0.020 0.000 0.957 242 A CB 0.345 19.348 19.000 0.005 0.000 1.150 242 A HN 0.837 nan 8.150 nan 0.000 0.539 243 G N -2.537 106.221 108.800 -0.070 0.000 2.328 243 G HA2 0.647 4.587 3.960 -0.034 0.000 0.295 243 G HA3 0.647 4.587 3.960 -0.034 0.000 0.295 243 G C -0.133 174.735 174.900 -0.053 0.000 1.413 243 G CA 0.309 45.357 45.100 -0.086 0.000 0.817 243 G HN 1.978 nan 8.290 nan 0.000 0.546 244 G N -0.442 108.332 108.800 -0.042 0.000 2.373 244 G HA2 0.367 4.307 3.960 -0.034 0.000 0.634 244 G HA3 0.367 4.307 3.960 -0.034 0.000 0.634 244 G C -1.039 173.891 174.900 0.050 0.000 1.267 244 G CA 0.164 45.278 45.100 0.023 0.000 1.008 244 G HN 1.287 nan 8.290 nan 0.000 0.497 245 N N -0.451 118.324 118.700 0.124 0.000 2.545 245 N HA 0.637 5.356 4.740 -0.034 0.000 0.289 245 N C 1.786 177.460 175.510 0.274 0.000 1.279 245 N CA 0.437 53.607 53.050 0.201 0.000 0.824 245 N CB 1.833 40.362 38.487 0.070 0.000 1.395 245 N HN 1.546 nan 8.380 nan 0.000 0.526 246 A N 1.146 124.084 122.820 0.197 0.000 1.971 246 A HA -0.326 3.974 4.320 -0.034 0.000 0.231 246 A C 1.387 178.913 177.584 -0.097 0.000 1.546 246 A CA 2.637 54.610 52.037 -0.107 0.000 0.716 246 A CB -0.998 17.928 19.000 -0.123 0.000 0.839 246 A HN 0.859 nan 8.150 nan 0.000 0.513 247 D N -0.792 119.591 120.400 -0.028 0.000 2.133 247 D HA -0.196 4.423 4.640 -0.034 0.000 0.192 247 D C 1.704 177.994 176.300 -0.017 0.000 1.001 247 D CA 1.675 55.655 54.000 -0.034 0.000 0.844 247 D CB -0.553 40.232 40.800 -0.024 0.000 0.944 247 D HN 0.497 nan 8.370 nan 0.000 0.447 248 I N 1.019 121.615 120.570 0.044 0.000 2.381 248 I HA -0.264 3.885 4.170 -0.034 0.000 0.255 248 I C 2.120 178.261 176.117 0.041 0.000 1.140 248 I CA 0.935 62.277 61.300 0.069 0.000 1.404 248 I CB -0.186 37.901 38.000 0.146 0.000 1.075 248 I HN -0.051 nan 8.210 nan 0.000 0.433 249 M N -0.270 119.316 119.600 -0.024 0.000 2.159 249 M HA -0.171 4.288 4.480 -0.034 0.000 0.263 249 M C 2.319 178.581 176.300 -0.065 0.000 1.063 249 M CA 1.881 57.132 55.300 -0.081 0.000 1.110 249 M CB -1.215 31.250 32.600 -0.224 0.000 1.374 249 M HN 0.420 nan 8.290 nan 0.000 0.411 250 A N -0.734 122.049 122.820 -0.063 0.000 1.898 250 A HA -0.124 4.176 4.320 -0.034 0.000 0.216 250 A C 2.195 179.776 177.584 -0.004 0.000 1.181 250 A CA 2.105 54.116 52.037 -0.043 0.000 0.620 250 A CB -1.013 17.961 19.000 -0.044 0.000 0.819 250 A HN 0.462 nan 8.150 nan 0.000 0.442 251 T N 0.577 115.135 114.554 0.007 0.000 2.622 251 T HA -0.109 4.221 4.350 -0.034 0.000 0.266 251 T C 2.265 176.987 174.700 0.037 0.000 1.047 251 T CA 2.007 64.123 62.100 0.025 0.000 1.159 251 T CB -0.706 68.182 68.868 0.034 0.000 0.863 251 T HN 0.640 nan 8.240 nan 0.000 0.422 252 A N 1.213 124.057 122.820 0.039 0.000 1.870 252 A HA -0.175 4.124 4.320 -0.034 0.000 0.219 252 A C 2.579 180.199 177.584 0.061 0.000 1.224 252 A CA 2.304 54.371 52.037 0.050 0.000 0.650 252 A CB -1.376 17.654 19.000 0.050 0.000 0.836 252 A HN 0.358 nan 8.150 nan 0.000 0.454 253 V N 0.139 120.089 119.914 0.060 0.000 2.568 253 V HA -0.280 3.820 4.120 -0.034 0.000 0.253 253 V C 2.351 178.512 176.094 0.112 0.000 1.072 253 V CA 2.386 64.754 62.300 0.113 0.000 1.084 253 V CB -0.758 31.127 31.823 0.103 0.000 0.676 253 V HN 0.558 nan 8.190 nan 0.000 0.469 254 K N 0.160 120.603 120.400 0.073 0.000 2.186 254 K HA 0.082 4.381 4.320 -0.034 0.000 0.202 254 K C 1.991 178.624 176.600 0.056 0.000 1.052 254 K CA 1.409 57.734 56.287 0.063 0.000 0.965 254 K CB -0.074 32.453 32.500 0.045 0.000 0.746 254 K HN 0.644 nan 8.250 nan 0.000 0.457 255 I N -1.796 118.806 120.570 0.054 0.000 3.030 255 I HA 0.031 4.180 4.170 -0.034 0.000 0.270 255 I C 0.614 176.759 176.117 0.047 0.000 1.211 255 I CA -0.048 61.280 61.300 0.047 0.000 1.479 255 I CB 0.012 38.039 38.000 0.045 0.000 1.105 255 I HN -0.306 nan 8.210 nan 0.000 0.447 256 V N 3.118 123.067 119.914 0.058 0.000 2.686 256 V HA 0.120 4.220 4.120 -0.034 0.000 0.295 256 V C 0.478 176.601 176.094 0.049 0.000 1.055 256 V CA -0.429 61.905 62.300 0.056 0.000 1.050 256 V CB 0.830 32.696 31.823 0.072 0.000 0.984 256 V HN 0.293 nan 8.190 nan 0.000 0.482 257 K N 4.278 124.700 120.400 0.036 0.000 2.138 257 K HA 0.343 4.642 4.320 -0.034 0.000 0.251 257 K C -2.579 174.033 176.600 0.021 0.000 1.015 257 K CA -1.525 54.776 56.287 0.024 0.000 0.917 257 K CB -0.029 32.479 32.500 0.014 0.000 1.021 257 K HN 0.391 nan 8.250 nan 0.000 0.485 258 P HA -0.024 nan 4.420 nan 0.000 0.267 258 P C 0.421 177.721 177.300 -0.000 0.000 1.205 258 P CA 0.863 63.962 63.100 -0.002 0.000 0.765 258 P CB 0.615 32.308 31.700 -0.012 0.000 0.828 259 G N 1.924 110.737 108.800 0.023 0.000 2.213 259 G HA2 -0.156 3.784 3.960 -0.034 0.000 0.236 259 G HA3 -0.156 3.784 3.960 -0.034 0.000 0.236 259 G C 0.636 175.554 174.900 0.030 0.000 0.991 259 G CA -0.192 44.918 45.100 0.017 0.000 0.629 259 G HN 0.864 nan 8.290 nan 0.000 0.517 260 G N -0.840 107.982 108.800 0.037 0.000 2.588 260 G HA2 0.581 4.520 3.960 -0.034 0.000 0.281 260 G HA3 0.581 4.520 3.960 -0.034 0.000 0.281 260 G C -0.241 174.697 174.900 0.063 0.000 1.236 260 G CA 0.693 45.819 45.100 0.044 0.000 0.969 260 G HN 0.619 nan 8.290 nan 0.000 0.504 261 T N -0.115 114.476 114.554 0.061 0.000 2.863 261 T HA 0.450 4.779 4.350 -0.034 0.000 0.285 261 T C -0.746 173.998 174.700 0.072 0.000 1.009 261 T CA -0.089 62.055 62.100 0.072 0.000 0.989 261 T CB 1.526 70.429 68.868 0.058 0.000 1.004 261 T HN 0.206 nan 8.240 nan 0.000 0.455 262 I N 2.995 123.616 120.570 0.084 0.000 2.337 262 I HA 0.504 4.653 4.170 -0.034 0.000 0.285 262 I C 0.326 176.478 176.117 0.057 0.000 1.041 262 I CA -0.385 60.959 61.300 0.074 0.000 1.199 262 I CB 0.805 38.854 38.000 0.081 0.000 1.370 262 I HN 0.717 nan 8.210 nan 0.000 0.470 263 A N 5.090 127.938 122.820 0.046 0.000 2.274 263 A HA 0.683 4.983 4.320 -0.034 0.000 0.309 263 A C -0.219 177.386 177.584 0.034 0.000 1.226 263 A CA -0.448 51.604 52.037 0.026 0.000 0.853 263 A CB 0.315 19.322 19.000 0.011 0.000 1.146 263 A HN 0.642 nan 8.150 nan 0.000 0.518 264 N N 1.139 119.860 118.700 0.035 0.000 2.321 264 N HA 0.501 5.220 4.740 -0.034 0.000 0.299 264 N C -0.123 175.408 175.510 0.035 0.000 1.048 264 N CA -0.195 52.903 53.050 0.079 0.000 0.836 264 N CB 1.907 40.497 38.487 0.171 0.000 1.269 264 N HN 0.593 nan 8.380 nan 0.000 0.486 265 V N -0.305 119.623 119.914 0.024 0.000 3.329 265 V HA 0.454 4.554 4.120 -0.034 0.000 0.317 265 V C 0.159 176.235 176.094 -0.030 0.000 1.495 265 V CA -0.647 61.649 62.300 -0.008 0.000 1.105 265 V CB -0.718 31.096 31.823 -0.015 0.000 0.985 265 V HN 0.581 nan 8.190 nan 0.000 0.475 266 N N 1.002 119.660 118.700 -0.070 0.000 2.513 266 N HA 0.264 4.983 4.740 -0.034 0.000 0.274 266 N C -0.977 174.371 175.510 -0.271 0.000 1.189 266 N CA -0.381 52.511 53.050 -0.264 0.000 0.975 266 N CB 0.828 38.983 38.487 -0.552 0.000 1.157 266 N HN 0.433 nan 8.380 nan 0.000 0.465 267 Y N 3.831 123.897 120.300 -0.389 0.000 2.595 267 Y HA 0.379 4.908 4.550 -0.035 0.000 0.336 267 Y C -1.204 174.550 175.900 -0.244 0.000 0.996 267 Y CA -1.212 56.754 58.100 -0.224 0.000 1.260 267 Y CB -0.496 37.892 38.460 -0.120 0.000 1.108 267 Y HN 0.367 nan 8.280 nan 0.000 0.509 268 F N 3.273 123.067 119.950 -0.259 0.000 2.427 268 F HA 0.397 4.904 4.527 -0.034 0.000 0.352 268 F C 1.306 176.793 175.800 -0.522 0.000 1.100 268 F CA 0.298 58.123 58.000 -0.290 0.000 1.191 268 F CB 1.326 40.226 39.000 -0.166 0.000 1.128 268 F HN 0.655 nan 8.300 nan 0.000 0.533 269 G N 1.937 110.584 108.800 -0.255 0.000 2.944 269 G HA2 0.172 4.111 3.960 -0.034 0.000 0.223 269 G HA3 0.172 4.111 3.960 -0.034 0.000 0.223 269 G C 0.240 175.067 174.900 -0.123 0.000 1.071 269 G CA -0.052 44.884 45.100 -0.273 0.000 0.806 269 G HN 0.553 nan 8.290 nan 0.000 0.538 270 E N -0.711 119.448 120.200 -0.068 0.000 2.469 270 E HA 0.521 4.850 4.350 -0.034 0.000 0.246 270 E C 0.921 177.496 176.600 -0.042 0.000 0.969 270 E CA -0.443 55.926 56.400 -0.051 0.000 0.881 270 E CB 1.362 31.035 29.700 -0.045 0.000 1.320 270 E HN 0.254 nan 8.360 nan 0.000 0.421 271 G N 0.665 109.441 108.800 -0.041 0.000 2.707 271 G HA2 -0.293 3.647 3.960 -0.034 0.000 0.279 271 G HA3 -0.293 3.647 3.960 -0.034 0.000 0.279 271 G C 0.266 175.135 174.900 -0.052 0.000 1.345 271 G CA 0.296 45.368 45.100 -0.047 0.000 0.912 271 G HN 0.507 nan 8.290 nan 0.000 0.563 272 E N -1.634 118.530 120.200 -0.059 0.000 2.743 272 E HA 0.407 4.736 4.350 -0.034 0.000 0.222 272 E C -0.321 176.233 176.600 -0.076 0.000 0.959 272 E CA 0.315 56.681 56.400 -0.058 0.000 1.198 272 E CB 1.001 30.675 29.700 -0.043 0.000 1.100 272 E HN 0.544 nan 8.360 nan 0.000 0.518 273 V N 1.855 121.710 119.914 -0.098 0.000 2.711 273 V HA 0.346 4.445 4.120 -0.034 0.000 0.304 273 V C -0.362 175.631 176.094 -0.169 0.000 1.097 273 V CA -0.662 61.565 62.300 -0.122 0.000 0.906 273 V CB 2.236 33.997 31.823 -0.103 0.000 1.015 273 V HN 0.063 nan 8.190 nan 0.000 0.427 274 L N 6.053 127.141 121.223 -0.224 0.000 2.265 274 L HA 0.438 4.757 4.340 -0.034 0.000 0.288 274 L C -2.229 174.484 176.870 -0.261 0.000 1.058 274 L CA -1.556 53.097 54.840 -0.311 0.000 0.809 274 L CB 1.420 43.215 42.059 -0.441 0.000 1.179 274 L HN 0.416 nan 8.230 nan 0.000 0.429 275 P HA 0.039 nan 4.420 nan 0.000 0.262 275 P C -0.917 176.252 177.300 -0.219 0.000 1.199 275 P CA 0.033 63.021 63.100 -0.187 0.000 0.763 275 P CB 0.616 32.232 31.700 -0.141 0.000 0.790 276 V N 6.451 126.219 119.914 -0.243 0.000 2.385 276 V HA 0.225 4.324 4.120 -0.034 0.000 0.277 276 V C -1.998 173.956 176.094 -0.234 0.000 1.012 276 V CA -1.658 60.441 62.300 -0.335 0.000 0.832 276 V CB 1.402 32.879 31.823 -0.576 0.000 1.028 276 V HN 0.562 nan 8.190 nan 0.000 0.436 277 P HA 0.053 nan 4.420 nan 0.000 0.260 277 P C 0.931 178.271 177.300 0.067 0.000 1.207 277 P CA -0.142 62.946 63.100 -0.020 0.000 0.780 277 P CB 0.572 32.278 31.700 0.011 0.000 0.789 278 R N 2.641 123.180 120.500 0.066 0.000 2.091 278 R HA -0.168 4.152 4.340 -0.034 0.000 0.238 278 R C 1.823 178.225 176.300 0.169 0.000 1.136 278 R CA 0.726 56.923 56.100 0.161 0.000 0.959 278 R CB -1.129 29.232 30.300 0.102 0.000 0.856 278 R HN 0.241 nan 8.270 nan 0.000 0.437 279 L N 2.388 123.671 121.223 0.099 0.000 1.933 279 L HA -0.204 4.115 4.340 -0.034 0.000 0.220 279 L C 2.111 179.038 176.870 0.094 0.000 1.078 279 L CA 2.198 57.084 54.840 0.077 0.000 0.773 279 L CB -0.571 41.518 42.059 0.049 0.000 0.890 279 L HN 0.388 nan 8.230 nan 0.000 0.434 280 E N -1.830 118.431 120.200 0.102 0.000 2.505 280 E HA -0.233 4.096 4.350 -0.034 0.000 0.197 280 E C 0.917 177.626 176.600 0.182 0.000 1.111 280 E CA 0.327 56.791 56.400 0.107 0.000 0.887 280 E CB -0.773 28.979 29.700 0.086 0.000 0.913 280 E HN 0.677 nan 8.360 nan 0.000 0.517 281 W N 1.167 122.463 121.300 -0.007 0.000 2.862 281 W HA 0.409 5.047 4.660 -0.036 0.000 0.426 281 W C 1.009 177.523 176.519 -0.010 0.000 0.950 281 W CA -0.080 57.259 57.345 -0.010 0.000 2.150 281 W CB 0.211 29.659 29.460 -0.020 0.000 1.161 281 W HN 0.224 nan 8.180 nan 0.000 0.696 282 G N 1.049 109.842 108.800 -0.011 0.000 2.203 282 G HA2 -0.376 3.563 3.960 -0.034 0.000 0.263 282 G HA3 -0.376 3.563 3.960 -0.034 0.000 0.263 282 G C 0.788 175.654 174.900 -0.057 0.000 1.012 282 G CA 0.164 45.214 45.100 -0.083 0.000 0.749 282 G HN 0.723 nan 8.290 nan 0.000 0.512 283 C N -2.353 116.978 119.300 0.052 0.000 4.397 283 C HA 0.083 4.523 4.460 -0.034 0.000 0.291 283 C C 2.230 177.263 174.990 0.072 0.000 1.408 283 C CA 1.241 60.307 59.018 0.080 0.000 1.971 283 C CB -1.820 25.938 27.740 0.030 0.000 1.258 283 C HN 2.748 nan 8.230 nan 0.000 0.795 284 G N -1.290 107.532 108.800 0.037 0.000 2.164 284 G HA2 -0.202 3.737 3.960 -0.034 0.000 0.212 284 G HA3 -0.202 3.737 3.960 -0.034 0.000 0.212 284 G C 0.069 174.699 174.900 -0.449 0.000 1.031 284 G CA 0.417 45.423 45.100 -0.156 0.000 0.730 284 G HN 0.787 nan 8.290 nan 0.000 0.501 285 M N -1.246 118.043 119.600 -0.518 0.000 2.227 285 M HA 0.323 4.783 4.480 -0.034 0.000 0.422 285 M C 1.493 177.583 176.300 -0.350 0.000 0.947 285 M CA 0.525 55.575 55.300 -0.417 0.000 1.034 285 M CB 0.866 33.343 32.600 -0.206 0.000 2.060 285 M HN 0.548 nan 8.290 nan 0.000 0.689 286 A N -0.422 122.150 122.820 -0.414 0.000 2.310 286 A HA 0.137 4.437 4.320 -0.034 0.000 0.230 286 A C 0.040 177.543 177.584 -0.134 0.000 1.294 286 A CA 0.235 52.148 52.037 -0.207 0.000 0.898 286 A CB -1.173 17.719 19.000 -0.179 0.000 0.917 286 A HN 0.686 nan 8.150 nan 0.000 0.491 287 H N -0.561 118.316 119.070 -0.322 0.000 2.594 287 H HA -0.170 4.365 4.556 -0.035 0.000 0.316 287 H C -0.095 175.145 175.328 -0.146 0.000 1.107 287 H CA 1.471 57.392 56.048 -0.211 0.000 1.133 287 H CB -1.453 28.237 29.762 -0.120 0.000 1.459 287 H HN 0.600 nan 8.280 nan 0.000 0.411 288 K N 1.141 121.463 120.400 -0.130 0.000 2.319 288 K HA 0.151 4.450 4.320 -0.034 0.000 0.237 288 K C 0.077 176.801 176.600 0.208 0.000 1.113 288 K CA -0.261 56.061 56.287 0.057 0.000 1.072 288 K CB 0.705 33.273 32.500 0.114 0.000 1.734 288 K HN 0.162 nan 8.250 nan 0.000 0.429 289 T N 2.627 117.268 114.554 0.145 0.000 2.905 289 T HA 0.014 4.344 4.350 -0.034 0.000 0.299 289 T C 0.538 175.343 174.700 0.174 0.000 1.024 289 T CA 0.395 62.594 62.100 0.166 0.000 1.151 289 T CB 0.215 69.147 68.868 0.105 0.000 0.987 289 T HN 0.307 nan 8.240 nan 0.000 0.535 290 I N 3.961 124.635 120.570 0.173 0.000 2.362 290 I HA 0.396 4.545 4.170 -0.034 0.000 0.289 290 I C 0.379 176.529 176.117 0.055 0.000 0.994 290 I CA -0.685 60.673 61.300 0.097 0.000 1.158 290 I CB 1.200 39.224 38.000 0.040 0.000 1.315 290 I HN 0.393 nan 8.210 nan 0.000 0.451 291 K N 4.130 124.555 120.400 0.042 0.000 2.281 291 K HA 0.870 5.169 4.320 -0.034 0.000 0.242 291 K C -0.365 176.243 176.600 0.014 0.000 0.971 291 K CA -0.984 55.318 56.287 0.025 0.000 0.834 291 K CB 2.636 35.149 32.500 0.022 0.000 1.181 291 K HN 0.809 nan 8.250 nan 0.000 0.435 292 G N 0.216 109.021 108.800 0.008 0.000 2.455 292 G HA2 0.534 4.474 3.960 -0.034 0.000 0.298 292 G HA3 0.534 4.474 3.960 -0.034 0.000 0.298 292 G C -1.177 173.743 174.900 0.033 0.000 1.349 292 G CA -0.528 44.586 45.100 0.023 0.000 1.220 292 G HN 0.723 nan 8.290 nan 0.000 0.598 293 G N 0.419 109.220 108.800 0.000 0.000 2.698 293 G HA2 0.656 4.596 3.960 -0.034 0.000 0.293 293 G HA3 0.656 4.596 3.960 -0.034 0.000 0.293 293 G C -1.131 173.834 174.900 0.108 0.000 1.437 293 G CA -0.887 44.269 45.100 0.094 0.000 0.852 293 G HN 1.186 nan 8.290 nan 0.000 0.499 294 L N 1.772 123.089 121.223 0.158 0.000 2.485 294 L HA 0.423 4.742 4.340 -0.034 0.000 0.275 294 L C 1.340 178.298 176.870 0.146 0.000 1.207 294 L CA -0.974 53.889 54.840 0.039 0.000 0.855 294 L CB 0.016 42.010 42.059 -0.108 0.000 1.114 294 L HN 0.832 nan 8.230 nan 0.000 0.485 295 C N 5.970 125.312 119.300 0.070 0.000 2.642 295 C HA 0.386 4.826 4.460 -0.034 0.000 0.420 295 C C -1.821 173.128 174.990 -0.067 0.000 1.349 295 C CA -1.454 57.620 59.018 0.094 0.000 1.821 295 C CB -0.418 27.321 27.740 -0.002 0.000 2.637 295 C HN 0.802 nan 8.230 nan 0.000 0.605 296 P HA 0.449 nan 4.420 nan 0.000 0.272 296 P C 0.284 177.669 177.300 0.142 0.000 1.230 296 P CA 0.706 63.799 63.100 -0.011 0.000 0.788 296 P CB 0.943 32.643 31.700 -0.000 0.000 0.949 297 G N -0.969 108.083 108.800 0.420 0.000 3.135 297 G HA2 0.709 4.649 3.960 -0.034 0.000 0.278 297 G HA3 0.709 4.649 3.960 -0.034 0.000 0.278 297 G C -0.342 174.714 174.900 0.260 0.000 1.302 297 G CA -0.517 44.722 45.100 0.230 0.000 0.880 297 G HN 0.804 nan 8.290 nan 0.000 0.574 298 G N -1.398 107.536 108.800 0.224 0.000 2.699 298 G HA2 -0.036 3.904 3.960 -0.034 0.000 0.686 298 G HA3 -0.036 3.904 3.960 -0.034 0.000 0.686 298 G C 0.713 175.664 174.900 0.085 0.000 1.301 298 G CA 0.594 45.857 45.100 0.271 0.000 0.816 298 G HN 0.917 nan 8.290 nan 0.000 0.595 299 R N 0.098 120.602 120.500 0.006 0.000 2.080 299 R HA -0.092 4.227 4.340 -0.034 0.000 0.236 299 R C 2.754 179.039 176.300 -0.024 0.000 1.137 299 R CA 2.357 58.446 56.100 -0.018 0.000 0.943 299 R CB -0.371 29.908 30.300 -0.035 0.000 0.846 299 R HN 0.782 nan 8.270 nan 0.000 0.431 300 L N 1.317 122.492 121.223 -0.079 0.000 1.989 300 L HA -0.193 4.126 4.340 -0.034 0.000 0.211 300 L C 2.527 179.391 176.870 -0.011 0.000 1.071 300 L CA 2.101 56.906 54.840 -0.059 0.000 0.749 300 L CB -0.824 41.170 42.059 -0.108 0.000 0.890 300 L HN 0.156 nan 8.230 nan 0.000 0.431 301 R N -0.691 119.809 120.500 -0.000 0.000 2.094 301 R HA -0.200 4.119 4.340 -0.034 0.000 0.239 301 R C 2.091 178.415 176.300 0.039 0.000 1.137 301 R CA 2.272 58.392 56.100 0.032 0.000 0.943 301 R CB -0.563 29.773 30.300 0.059 0.000 0.850 301 R HN 0.353 nan 8.270 nan 0.000 0.433 302 M N 0.725 120.346 119.600 0.035 0.000 2.117 302 M HA -0.119 4.341 4.480 -0.034 0.000 0.262 302 M C 1.960 178.287 176.300 0.044 0.000 1.065 302 M CA 1.718 57.039 55.300 0.035 0.000 1.114 302 M CB -1.091 31.528 32.600 0.033 0.000 1.361 302 M HN 0.269 nan 8.290 nan 0.000 0.408 303 E N -0.199 120.026 120.200 0.041 0.000 2.049 303 E HA -0.245 4.084 4.350 -0.034 0.000 0.198 303 E C 2.197 178.838 176.600 0.068 0.000 1.007 303 E CA 1.371 57.800 56.400 0.049 0.000 0.809 303 E CB -0.272 29.448 29.700 0.034 0.000 0.749 303 E HN 0.290 nan 8.360 nan 0.000 0.450 304 R N 0.807 121.348 120.500 0.068 0.000 2.112 304 R HA -0.137 4.183 4.340 -0.034 0.000 0.242 304 R C 2.384 178.764 176.300 0.133 0.000 1.137 304 R CA 1.327 57.484 56.100 0.096 0.000 0.944 304 R CB -0.718 29.633 30.300 0.085 0.000 0.857 304 R HN 0.215 nan 8.270 nan 0.000 0.435 305 L N -0.249 121.044 121.223 0.117 0.000 2.201 305 L HA -0.091 4.229 4.340 -0.034 0.000 0.212 305 L C 2.221 179.163 176.870 0.120 0.000 1.105 305 L CA 0.953 55.870 54.840 0.127 0.000 0.775 305 L CB -0.464 41.614 42.059 0.032 0.000 0.913 305 L HN 0.203 nan 8.230 nan 0.000 0.440 306 I N 0.049 120.678 120.570 0.099 0.000 2.286 306 I HA -0.298 3.851 4.170 -0.034 0.000 0.248 306 I C 2.132 178.341 176.117 0.154 0.000 1.115 306 I CA 1.263 62.624 61.300 0.101 0.000 1.392 306 I CB -0.317 37.723 38.000 0.068 0.000 1.065 306 I HN 0.284 nan 8.210 nan 0.000 0.418 307 D N 0.707 121.218 120.400 0.184 0.000 2.144 307 D HA -0.106 4.514 4.640 -0.034 0.000 0.200 307 D C 2.391 178.935 176.300 0.406 0.000 0.978 307 D CA 1.067 55.260 54.000 0.320 0.000 0.833 307 D CB -0.061 40.956 40.800 0.363 0.000 0.961 307 D HN 0.314 nan 8.370 nan 0.000 0.470 308 L N 0.544 121.945 121.223 0.297 0.000 2.042 308 L HA -0.170 4.149 4.340 -0.034 0.000 0.210 308 L C 2.548 179.566 176.870 0.246 0.000 1.076 308 L CA 0.820 55.830 54.840 0.284 0.000 0.749 308 L CB -0.340 41.893 42.059 0.291 0.000 0.893 308 L HN -0.044 nan 8.230 nan 0.000 0.432 309 V N -1.007 119.028 119.914 0.201 0.000 2.379 309 V HA -0.274 3.825 4.120 -0.034 0.000 0.245 309 V C 2.203 178.355 176.094 0.096 0.000 1.044 309 V CA 1.472 63.860 62.300 0.146 0.000 1.036 309 V CB -0.668 31.228 31.823 0.121 0.000 0.664 309 V HN 0.284 nan 8.190 nan 0.000 0.453 310 F N 0.526 120.438 119.950 -0.063 0.000 2.154 310 F HA -0.216 4.288 4.527 -0.038 0.000 0.301 310 F C 1.711 177.283 175.800 -0.381 0.000 1.087 310 F CA 1.542 59.384 58.000 -0.263 0.000 1.274 310 F CB -0.221 38.523 39.000 -0.428 0.000 1.009 310 F HN 0.231 nan 8.300 nan 0.000 0.485 311 Y N 0.729 121.079 120.300 0.084 0.000 2.718 311 Y HA 0.240 4.761 4.550 -0.049 0.000 0.322 311 Y C 0.613 176.508 175.900 -0.008 0.000 1.122 311 Y CA -0.776 57.329 58.100 0.008 0.000 1.348 311 Y CB -0.869 37.653 38.460 0.102 0.000 1.174 311 Y HN -0.110 nan 8.280 nan 0.000 0.523 312 K N -0.775 119.650 120.400 0.042 0.000 3.003 312 K HA -0.293 4.006 4.320 -0.034 0.000 0.257 312 K C 1.202 177.859 176.600 0.094 0.000 0.958 312 K CA 0.422 56.740 56.287 0.051 0.000 0.707 312 K CB -1.042 31.467 32.500 0.015 0.000 1.279 312 K HN 0.274 nan 8.250 nan 0.000 0.479 313 R N -0.101 120.481 120.500 0.136 0.000 2.080 313 R HA 0.118 4.438 4.340 -0.034 0.000 0.222 313 R C 0.499 176.871 176.300 0.120 0.000 1.107 313 R CA 1.308 57.483 56.100 0.125 0.000 0.980 313 R CB 0.647 31.041 30.300 0.157 0.000 0.879 313 R HN 0.306 nan 8.270 nan 0.000 0.439 314 V N -2.318 117.692 119.914 0.161 0.000 3.048 314 V HA 0.477 4.576 4.120 -0.034 0.000 0.303 314 V C -1.864 174.361 176.094 0.218 0.000 1.214 314 V CA -1.336 61.085 62.300 0.202 0.000 0.984 314 V CB 2.264 34.249 31.823 0.270 0.000 1.054 314 V HN 0.010 nan 8.190 nan 0.000 0.430 315 D N 3.370 123.949 120.400 0.298 0.000 2.462 315 D HA 0.643 5.262 4.640 -0.034 0.000 0.245 315 D C -2.130 174.407 176.300 0.395 0.000 1.122 315 D CA -2.011 52.162 54.000 0.288 0.000 0.864 315 D CB 2.591 43.544 40.800 0.254 0.000 1.098 315 D HN 0.378 nan 8.370 nan 0.000 0.541 316 P HA 0.008 nan 4.420 nan 0.000 0.237 316 P C 1.059 178.474 177.300 0.190 0.000 1.178 316 P CA 0.290 63.512 63.100 0.204 0.000 0.766 316 P CB 0.383 32.119 31.700 0.060 0.000 0.876 317 S N 0.643 116.438 115.700 0.159 0.000 2.372 317 S HA -0.220 4.229 4.470 -0.034 0.000 0.227 317 S C 1.665 176.299 174.600 0.057 0.000 1.044 317 S CA 1.619 59.865 58.200 0.077 0.000 1.050 317 S CB -0.687 62.539 63.200 0.042 0.000 0.901 317 S HN 0.178 nan 8.310 nan 0.000 0.447 318 K N 1.369 121.821 120.400 0.087 0.000 2.442 318 K HA 0.074 4.374 4.320 -0.034 0.000 0.199 318 K C 1.576 178.231 176.600 0.092 0.000 1.044 318 K CA 0.563 56.850 56.287 -0.001 0.000 0.941 318 K CB -0.500 31.904 32.500 -0.160 0.000 0.759 318 K HN 0.388 nan 8.250 nan 0.000 0.472 319 L N -0.335 120.985 121.223 0.162 0.000 2.179 319 L HA -0.000 4.319 4.340 -0.034 0.000 0.208 319 L C 0.335 177.220 176.870 0.026 0.000 1.096 319 L CA 0.133 55.041 54.840 0.113 0.000 0.779 319 L CB -0.054 42.060 42.059 0.093 0.000 0.922 319 L HN -0.164 nan 8.230 nan 0.000 0.443 320 V N 1.131 121.044 119.914 -0.002 0.000 2.415 320 V HA -0.023 4.077 4.120 -0.034 0.000 0.267 320 V C 1.387 177.418 176.094 -0.105 0.000 1.042 320 V CA 0.773 63.041 62.300 -0.053 0.000 1.000 320 V CB 0.802 32.591 31.823 -0.056 0.000 1.015 320 V HN 0.448 nan 8.190 nan 0.000 0.478 321 T N 1.033 115.500 114.554 -0.145 0.000 3.018 321 T HA 0.178 4.507 4.350 -0.034 0.000 0.246 321 T C 0.437 174.788 174.700 -0.582 0.000 1.026 321 T CA 0.181 62.098 62.100 -0.306 0.000 1.081 321 T CB 0.086 68.794 68.868 -0.267 0.000 0.970 321 T HN 0.632 nan 8.240 nan 0.000 0.475 322 H N 0.164 119.117 119.070 -0.195 0.000 2.589 322 H HA 0.699 5.235 4.556 -0.033 0.000 0.351 322 H C -1.383 173.640 175.328 -0.508 0.000 1.074 322 H CA -0.742 55.109 56.048 -0.328 0.000 1.203 322 H CB 2.171 31.680 29.762 -0.422 0.000 1.558 322 H HN 0.026 nan 8.280 nan 0.000 0.522 323 V N 4.930 124.671 119.914 -0.288 0.000 2.378 323 V HA 0.325 4.424 4.120 -0.034 0.000 0.288 323 V C -0.788 175.326 176.094 0.034 0.000 1.016 323 V CA -0.604 61.579 62.300 -0.195 0.000 0.840 323 V CB 0.081 31.869 31.823 -0.060 0.000 0.994 323 V HN 0.506 nan 8.190 nan 0.000 0.431 324 F N 3.184 123.138 119.950 0.007 0.000 2.572 324 F HA 0.751 5.259 4.527 -0.031 0.000 0.342 324 F C 0.516 176.305 175.800 -0.017 0.000 1.064 324 F CA -1.754 56.242 58.000 -0.007 0.000 1.008 324 F CB 1.520 40.507 39.000 -0.022 0.000 1.303 324 F HN 0.260 nan 8.300 nan 0.000 0.492 325 R N -0.673 119.943 120.500 0.193 0.000 2.750 325 R HA 0.618 4.937 4.340 -0.034 0.000 0.281 325 R C -0.605 175.736 176.300 0.068 0.000 0.972 325 R CA -0.773 55.382 56.100 0.092 0.000 0.912 325 R CB 1.984 32.324 30.300 0.066 0.000 1.187 325 R HN 0.899 nan 8.270 nan 0.000 0.464 326 G N 1.472 110.306 108.800 0.057 0.000 2.825 326 G HA2 -0.277 3.663 3.960 -0.034 0.000 0.686 326 G HA3 -0.277 3.663 3.960 -0.034 0.000 0.686 326 G C 0.281 175.269 174.900 0.147 0.000 1.362 326 G CA -0.452 44.716 45.100 0.113 0.000 0.975 326 G HN 0.540 nan 8.290 nan 0.000 0.594 327 F N 0.753 120.736 119.950 0.055 0.000 2.082 327 F HA -0.234 4.273 4.527 -0.032 0.000 0.298 327 F C 2.670 178.600 175.800 0.218 0.000 1.091 327 F CA 2.324 60.435 58.000 0.185 0.000 1.230 327 F CB -0.434 38.692 39.000 0.210 0.000 0.983 327 F HN 0.622 nan 8.300 nan 0.000 0.485 328 D N -0.017 120.470 120.400 0.146 0.000 2.170 328 D HA -0.260 4.360 4.640 -0.034 0.000 0.193 328 D C 1.661 178.037 176.300 0.127 0.000 1.004 328 D CA 1.878 55.872 54.000 -0.010 0.000 0.860 328 D CB -0.856 39.875 40.800 -0.114 0.000 0.931 328 D HN 0.530 nan 8.370 nan 0.000 0.448 329 N N 0.292 119.034 118.700 0.069 0.000 2.453 329 N HA -0.035 4.684 4.740 -0.034 0.000 0.183 329 N C 1.918 177.439 175.510 0.019 0.000 1.041 329 N CA -0.107 52.950 53.050 0.010 0.000 0.900 329 N CB 0.033 38.535 38.487 0.025 0.000 0.961 329 N HN 0.212 nan 8.380 nan 0.000 0.443 330 I N 1.000 121.557 120.570 -0.021 0.000 2.530 330 I HA -0.260 3.889 4.170 -0.034 0.000 0.257 330 I C 2.459 178.225 176.117 -0.584 0.000 1.179 330 I CA 1.163 62.240 61.300 -0.372 0.000 1.440 330 I CB -0.156 37.532 38.000 -0.521 0.000 1.087 330 I HN 0.290 nan 8.210 nan 0.000 0.440 331 E N 1.473 121.423 120.200 -0.418 0.000 2.102 331 E HA -0.207 4.122 4.350 -0.034 0.000 0.190 331 E C 2.235 178.744 176.600 -0.153 0.000 0.971 331 E CA 0.556 56.604 56.400 -0.586 0.000 0.821 331 E CB 0.110 29.669 29.700 -0.236 0.000 0.777 331 E HN 0.315 nan 8.360 nan 0.000 0.460 332 K N 0.326 120.682 120.400 -0.073 0.000 2.097 332 K HA -0.107 4.193 4.320 -0.034 0.000 0.206 332 K C 1.996 178.631 176.600 0.058 0.000 1.049 332 K CA 1.165 57.424 56.287 -0.048 0.000 0.933 332 K CB -0.140 32.245 32.500 -0.192 0.000 0.717 332 K HN 0.151 nan 8.250 nan 0.000 0.442 333 A N 0.696 123.603 122.820 0.145 0.000 1.898 333 A HA -0.140 4.160 4.320 -0.034 0.000 0.216 333 A C 1.954 179.568 177.584 0.049 0.000 1.181 333 A CA 1.173 53.322 52.037 0.186 0.000 0.620 333 A CB -0.756 18.317 19.000 0.123 0.000 0.819 333 A HN 0.508 nan 8.150 nan 0.000 0.442 334 F N 0.419 120.269 119.950 -0.167 0.000 2.051 334 F HA -0.212 4.294 4.527 -0.035 0.000 0.296 334 F C 2.263 178.039 175.800 -0.040 0.000 1.122 334 F CA 2.039 59.978 58.000 -0.102 0.000 1.201 334 F CB -0.332 38.566 39.000 -0.171 0.000 0.978 334 F HN 0.096 nan 8.300 nan 0.000 0.472 335 M N -0.122 119.397 119.600 -0.136 0.000 2.080 335 M HA -0.198 4.261 4.480 -0.034 0.000 0.260 335 M C 2.330 178.487 176.300 -0.237 0.000 1.068 335 M CA 1.335 56.494 55.300 -0.235 0.000 1.109 335 M CB -1.752 30.819 32.600 -0.049 0.000 1.342 335 M HN 0.358 nan 8.290 nan 0.000 0.405 336 L N 0.408 121.555 121.223 -0.127 0.000 2.137 336 L HA -0.210 4.109 4.340 -0.034 0.000 0.213 336 L C 2.252 179.034 176.870 -0.148 0.000 1.085 336 L CA 1.748 56.523 54.840 -0.108 0.000 0.760 336 L CB -0.542 41.495 42.059 -0.037 0.000 0.893 336 L HN 0.251 nan 8.230 nan 0.000 0.434 337 M N -1.172 118.311 119.600 -0.195 0.000 2.319 337 M HA -0.170 4.290 4.480 -0.034 0.000 0.265 337 M C 2.205 178.358 176.300 -0.246 0.000 1.068 337 M CA 1.252 56.434 55.300 -0.196 0.000 1.118 337 M CB -0.668 31.817 32.600 -0.191 0.000 1.395 337 M HN 0.341 nan 8.290 nan 0.000 0.435 338 K N 1.044 121.225 120.400 -0.365 0.000 2.001 338 K HA -0.132 4.168 4.320 -0.034 0.000 0.208 338 K C 0.122 176.589 176.600 -0.221 0.000 1.048 338 K CA 1.406 57.467 56.287 -0.376 0.000 0.932 338 K CB 0.007 32.171 32.500 -0.560 0.000 0.715 338 K HN 0.338 nan 8.250 nan 0.000 0.437 339 D N 1.542 121.833 120.400 -0.183 0.000 2.505 339 D HA 0.066 4.685 4.640 -0.034 0.000 0.242 339 D C -1.086 175.163 176.300 -0.085 0.000 1.136 339 D CA -0.296 53.636 54.000 -0.113 0.000 0.954 339 D CB 0.669 41.410 40.800 -0.099 0.000 1.002 339 D HN 0.008 nan 8.370 nan 0.000 0.512 340 K N 2.495 122.855 120.400 -0.067 0.000 2.319 340 K HA 0.093 4.392 4.320 -0.034 0.000 0.277 340 K C -2.178 174.409 176.600 -0.021 0.000 1.111 340 K CA -0.868 55.394 56.287 -0.042 0.000 1.093 340 K CB -0.032 32.454 32.500 -0.022 0.000 0.910 340 K HN 0.247 nan 8.250 nan 0.000 0.452 341 P HA -0.002 nan 4.420 nan 0.000 0.269 341 P C 0.255 177.570 177.300 0.025 0.000 1.209 341 P CA -0.330 62.769 63.100 -0.002 0.000 0.776 341 P CB 0.647 32.339 31.700 -0.012 0.000 0.876 342 K N 1.814 122.229 120.400 0.025 0.000 2.585 342 K HA -0.105 4.195 4.320 -0.034 0.000 0.194 342 K C 0.671 177.295 176.600 0.039 0.000 1.037 342 K CA 1.137 57.441 56.287 0.028 0.000 0.964 342 K CB -0.430 32.081 32.500 0.019 0.000 0.787 342 K HN 0.619 nan 8.250 nan 0.000 0.488 343 D N -0.648 119.794 120.400 0.070 0.000 2.469 343 D HA 0.001 4.621 4.640 -0.034 0.000 0.215 343 D C 0.182 176.565 176.300 0.140 0.000 1.154 343 D CA -0.388 53.661 54.000 0.082 0.000 0.832 343 D CB -0.081 40.777 40.800 0.096 0.000 1.008 343 D HN -0.043 nan 8.370 nan 0.000 0.506 344 L N 0.619 121.935 121.223 0.154 0.000 2.317 344 L HA 0.473 4.792 4.340 -0.034 0.000 0.281 344 L C 0.079 176.994 176.870 0.075 0.000 1.024 344 L CA -0.497 54.449 54.840 0.177 0.000 0.810 344 L CB 1.707 43.845 42.059 0.132 0.000 1.240 344 L HN -0.119 nan 8.230 nan 0.000 0.427 345 I N 1.447 122.053 120.570 0.060 0.000 3.674 345 I HA 0.326 4.475 4.170 -0.034 0.000 0.248 345 I C -0.330 175.799 176.117 0.019 0.000 1.134 345 I CA -0.305 61.015 61.300 0.033 0.000 1.519 345 I CB 0.375 38.394 38.000 0.032 0.000 1.598 345 I HN 0.451 nan 8.210 nan 0.000 0.442 346 K N 2.452 122.859 120.400 0.012 0.000 2.601 346 K HA 0.387 4.687 4.320 -0.034 0.000 0.249 346 K C -2.798 173.782 176.600 -0.034 0.000 0.966 346 K CA -2.152 54.129 56.287 -0.011 0.000 0.827 346 K CB 1.940 34.432 32.500 -0.013 0.000 1.178 346 K HN -0.164 nan 8.250 nan 0.000 0.437 347 P HA 0.273 nan 4.420 nan 0.000 0.288 347 P C -0.923 176.273 177.300 -0.173 0.000 1.267 347 P CA -0.656 62.344 63.100 -0.167 0.000 0.815 347 P CB 1.432 33.012 31.700 -0.200 0.000 0.989 348 V N 1.636 121.407 119.914 -0.238 0.000 2.686 348 V HA 0.533 4.633 4.120 -0.034 0.000 0.306 348 V C -0.849 175.149 176.094 -0.160 0.000 1.065 348 V CA -1.078 61.135 62.300 -0.144 0.000 0.894 348 V CB 1.864 33.635 31.823 -0.086 0.000 1.004 348 V HN 0.360 nan 8.190 nan 0.000 0.424 349 V N 6.773 126.641 119.914 -0.077 0.000 2.370 349 V HA 0.604 4.703 4.120 -0.034 0.000 0.283 349 V C -0.153 175.925 176.094 -0.027 0.000 1.023 349 V CA -0.432 61.859 62.300 -0.015 0.000 0.857 349 V CB 1.047 32.879 31.823 0.015 0.000 0.985 349 V HN 0.864 nan 8.190 nan 0.000 0.443 350 I N 7.136 127.704 120.570 -0.004 0.000 2.385 350 I HA 0.372 4.521 4.170 -0.034 0.000 0.294 350 I C -0.002 176.101 176.117 -0.022 0.000 0.988 350 I CA -0.759 60.533 61.300 -0.013 0.000 1.265 350 I CB 1.442 39.443 38.000 0.002 0.000 1.388 350 I HN 0.738 nan 8.210 nan 0.000 0.480 351 L N 5.665 126.861 121.223 -0.045 0.000 3.371 351 L HA -0.164 4.155 4.340 -0.034 0.000 0.501 351 L C -0.566 176.224 176.870 -0.133 0.000 1.313 351 L CA 1.106 55.916 54.840 -0.050 0.000 0.898 351 L CB -1.133 40.926 42.059 -0.000 0.000 1.769 351 L HN 0.926 nan 8.230 nan 0.000 0.816 352 A N 0.000 122.637 122.820 -0.305 0.000 2.254 352 A HA 0.000 4.299 4.320 -0.034 0.000 0.244 352 A CA 0.000 51.507 52.037 -0.883 0.000 0.836 352 A CB 0.000 18.383 19.000 -1.028 0.000 0.831 352 A HN 0.000 nan 8.150 nan 0.000 0.486