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 1efz_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDAGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSHLDG SRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.310 176.300 0.016 0.000 0.893 11 R CA 0.000 56.100 56.100 0.000 0.000 0.921 11 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 12 P HA 0.176 nan 4.420 nan 0.000 0.277 12 P C -0.282 177.069 177.300 0.085 0.000 1.271 12 P CA -0.504 62.628 63.100 0.053 0.000 0.795 12 P CB 0.953 32.685 31.700 0.054 0.000 1.101 13 R N -0.230 120.344 120.500 0.125 0.000 2.081 13 R HA -0.054 4.339 4.340 0.089 0.000 0.235 13 R C -0.250 176.225 176.300 0.290 0.000 1.131 13 R CA 1.181 57.389 56.100 0.179 0.000 0.960 13 R CB -0.115 30.296 30.300 0.185 0.000 0.856 13 R HN 0.530 nan 8.270 nan 0.000 0.436 14 F N -0.649 119.358 119.950 0.095 0.000 2.639 14 F HA 0.308 4.888 4.527 0.088 0.000 0.326 14 F C -1.666 174.201 175.800 0.113 0.000 1.150 14 F CA -0.570 57.499 58.000 0.114 0.000 1.057 14 F CB 2.028 41.110 39.000 0.138 0.000 1.300 14 F HN -0.157 nan 8.300 nan 0.000 0.486 15 S N 6.410 121.905 115.700 -0.341 0.000 2.689 15 S HA 0.556 5.079 4.470 0.089 0.000 0.274 15 S C -2.065 172.386 174.600 -0.249 0.000 1.176 15 S CA -0.356 57.747 58.200 -0.161 0.000 1.014 15 S CB 0.565 63.731 63.200 -0.057 0.000 1.071 15 S HN 0.567 nan 8.310 nan 0.000 0.478 16 F N 5.408 125.185 119.950 -0.287 0.000 2.426 16 F HA 0.732 5.312 4.527 0.088 0.000 0.348 16 F C -0.194 175.550 175.800 -0.092 0.000 1.124 16 F CA -0.593 57.280 58.000 -0.212 0.000 1.008 16 F CB 1.560 40.499 39.000 -0.102 0.000 1.139 16 F HN 0.496 nan 8.300 nan 0.000 0.452 17 S N 6.541 121.895 115.700 -0.577 0.000 2.532 17 S HA 0.700 5.223 4.470 0.089 0.000 0.299 17 S C -0.866 173.316 174.600 -0.696 0.000 1.105 17 S CA -0.798 57.079 58.200 -0.539 0.000 1.018 17 S CB 1.274 64.320 63.200 -0.257 0.000 1.021 17 S HN 0.557 nan 8.310 nan 0.000 0.483 18 I N 3.175 123.390 120.570 -0.592 0.000 2.304 18 I HA 0.398 4.622 4.170 0.089 0.000 0.291 18 I C 1.192 177.167 176.117 -0.236 0.000 1.018 18 I CA -0.645 60.398 61.300 -0.428 0.000 1.260 18 I CB 1.381 39.181 38.000 -0.332 0.000 1.390 18 I HN 0.953 nan 8.210 nan 0.000 0.475 19 A N 5.394 128.103 122.820 -0.185 0.000 1.943 19 A HA 0.599 4.972 4.320 0.089 0.000 0.213 19 A C 1.000 178.528 177.584 -0.093 0.000 1.181 19 A CA 0.900 52.864 52.037 -0.123 0.000 0.653 19 A CB 0.158 19.095 19.000 -0.105 0.000 0.833 19 A HN 0.733 nan 8.150 nan 0.000 0.451 20 A N -1.045 121.721 122.820 -0.091 0.000 2.606 20 A HA 0.766 5.139 4.320 0.089 0.000 0.293 20 A C -0.629 176.921 177.584 -0.057 0.000 1.082 20 A CA -0.755 51.244 52.037 -0.065 0.000 0.685 20 A CB 1.141 20.107 19.000 -0.057 0.000 1.284 20 A HN 0.293 nan 8.150 nan 0.000 0.408 21 R N 0.001 120.482 120.500 -0.032 0.000 2.808 21 R HA 0.738 5.131 4.340 0.089 0.000 0.272 21 R C -1.403 174.907 176.300 0.017 0.000 0.995 21 R CA -0.708 55.385 56.100 -0.011 0.000 0.917 21 R CB 2.527 32.826 30.300 -0.002 0.000 1.217 21 R HN 0.790 nan 8.270 nan 0.000 0.471 22 E N 0.654 120.882 120.200 0.046 0.000 2.404 22 E HA 0.287 4.690 4.350 0.089 0.000 0.298 22 E C -0.117 176.550 176.600 0.111 0.000 0.908 22 E CA 0.255 56.707 56.400 0.087 0.000 0.808 22 E CB 1.048 30.831 29.700 0.138 0.000 1.380 22 E HN 0.809 nan 8.360 nan 0.000 0.392 23 G N 4.538 113.387 108.800 0.082 0.000 2.556 23 G HA2 -0.396 3.618 3.960 0.089 0.000 0.283 23 G HA3 -0.396 3.618 3.960 0.089 0.000 0.283 23 G C 0.613 175.559 174.900 0.078 0.000 1.177 23 G CA 0.515 45.663 45.100 0.079 0.000 0.978 23 G HN 0.556 nan 8.290 nan 0.000 0.554 24 K N 1.359 121.813 120.400 0.089 0.000 2.400 24 K HA 0.503 4.876 4.320 0.089 0.000 0.194 24 K C 1.427 178.084 176.600 0.095 0.000 1.033 24 K CA 0.555 56.894 56.287 0.087 0.000 1.021 24 K CB 0.224 32.771 32.500 0.078 0.000 0.808 24 K HN 0.791 nan 8.250 nan 0.000 0.505 25 A N 2.002 124.886 122.820 0.108 0.000 2.462 25 A HA 0.306 4.679 4.320 0.089 0.000 0.243 25 A C -0.317 177.263 177.584 -0.006 0.000 1.076 25 A CA 0.010 52.075 52.037 0.046 0.000 0.773 25 A CB 0.247 19.258 19.000 0.018 0.000 1.010 25 A HN 0.175 nan 8.150 nan 0.000 0.493 26 R N 0.016 120.496 120.500 -0.034 0.000 2.771 26 R HA 0.744 5.137 4.340 0.089 0.000 0.274 26 R C -0.700 175.565 176.300 -0.059 0.000 0.987 26 R CA -0.418 55.663 56.100 -0.032 0.000 0.908 26 R CB 2.157 32.469 30.300 0.020 0.000 1.213 26 R HN 0.669 nan 8.270 nan 0.000 0.468 27 T N -0.047 114.462 114.554 -0.075 0.000 2.916 27 T HA 0.811 5.214 4.350 0.089 0.000 0.298 27 T C -0.603 174.046 174.700 -0.085 0.000 1.031 27 T CA 0.022 62.077 62.100 -0.075 0.000 0.993 27 T CB 1.410 70.211 68.868 -0.111 0.000 1.045 27 T HN 0.762 nan 8.240 nan 0.000 0.454 28 G N 2.007 110.774 108.800 -0.056 0.000 2.474 28 G HA2 0.640 4.653 3.960 0.089 0.000 0.234 28 G HA3 0.640 4.653 3.960 0.089 0.000 0.234 28 G C -0.834 174.044 174.900 -0.038 0.000 1.204 28 G CA 0.093 45.125 45.100 -0.114 0.000 0.939 28 G HN 1.189 nan 8.290 nan 0.000 0.491 29 T N -1.916 112.603 114.554 -0.059 0.000 2.894 29 T HA 0.712 5.115 4.350 0.089 0.000 0.309 29 T C -1.187 173.556 174.700 0.072 0.000 1.208 29 T CA -0.567 61.541 62.100 0.014 0.000 1.016 29 T CB 1.922 70.768 68.868 -0.038 0.000 1.192 29 T HN 0.647 nan 8.240 nan 0.000 0.491 30 I N 1.617 122.220 120.570 0.055 0.000 2.410 30 I HA 0.343 4.566 4.170 0.089 0.000 0.286 30 I C -0.073 175.977 176.117 -0.112 0.000 1.009 30 I CA -0.682 60.582 61.300 -0.060 0.000 1.111 30 I CB 1.724 39.667 38.000 -0.095 0.000 1.262 30 I HN 0.673 nan 8.210 nan 0.000 0.443 31 E N 7.551 127.658 120.200 -0.155 0.000 2.200 31 E HA 0.571 4.974 4.350 0.089 0.000 0.283 31 E C -0.753 175.798 176.600 -0.081 0.000 1.015 31 E CA -0.337 56.008 56.400 -0.091 0.000 0.819 31 E CB 1.728 31.388 29.700 -0.067 0.000 1.081 31 E HN 0.465 nan 8.360 nan 0.000 0.397 32 M N 1.622 121.212 119.600 -0.017 0.000 2.658 32 M HA 0.289 4.822 4.480 0.089 0.000 0.295 32 M C 0.780 177.099 176.300 0.030 0.000 1.248 32 M CA -0.833 54.493 55.300 0.044 0.000 0.843 32 M CB 1.879 34.531 32.600 0.087 0.000 1.749 32 M HN 0.269 nan 8.290 nan 0.000 0.464 33 K N 0.291 120.718 120.400 0.044 0.000 2.152 33 K HA -0.105 4.269 4.320 0.089 0.000 0.206 33 K C 1.440 178.027 176.600 -0.020 0.000 1.048 33 K CA 1.476 57.771 56.287 0.012 0.000 0.933 33 K CB 0.019 32.529 32.500 0.017 0.000 0.721 33 K HN 0.462 nan 8.250 nan 0.000 0.447 34 R N -0.115 120.370 120.500 -0.024 0.000 2.300 34 R HA 0.092 4.485 4.340 0.089 0.000 0.199 34 R C 0.553 176.819 176.300 -0.056 0.000 0.920 34 R CA 0.274 56.335 56.100 -0.065 0.000 1.046 34 R CB 0.876 31.117 30.300 -0.098 0.000 0.984 34 R HN 0.213 nan 8.270 nan 0.000 0.493 35 G N -0.514 108.271 108.800 -0.025 0.000 2.337 35 G HA2 0.099 4.112 3.960 0.089 0.000 0.298 35 G HA3 0.099 4.112 3.960 0.089 0.000 0.298 35 G C -1.638 173.257 174.900 -0.009 0.000 1.335 35 G CA -0.964 44.120 45.100 -0.027 0.000 0.875 35 G HN -0.100 nan 8.290 nan 0.000 0.579 36 V N 0.434 120.342 119.914 -0.010 0.000 2.472 36 V HA 0.634 4.808 4.120 0.089 0.000 0.290 36 V C 0.161 176.264 176.094 0.015 0.000 1.037 36 V CA -0.508 61.788 62.300 -0.007 0.000 0.908 36 V CB 1.425 33.238 31.823 -0.016 0.000 0.985 36 V HN 0.590 nan 8.190 nan 0.000 0.454 37 I N 4.790 125.371 120.570 0.018 0.000 2.382 37 I HA 0.478 4.701 4.170 0.089 0.000 0.286 37 I C 0.190 176.333 176.117 0.042 0.000 1.002 37 I CA -0.481 60.842 61.300 0.038 0.000 1.135 37 I CB 1.355 39.376 38.000 0.035 0.000 1.288 37 I HN 0.489 nan 8.210 nan 0.000 0.448 38 R N 3.980 124.507 120.500 0.044 0.000 2.265 38 R HA 0.431 4.824 4.340 0.089 0.000 0.314 38 R C -0.087 176.249 176.300 0.059 0.000 1.053 38 R CA -0.355 55.768 56.100 0.038 0.000 0.931 38 R CB 1.111 31.424 30.300 0.023 0.000 1.024 38 R HN 0.651 nan 8.270 nan 0.000 0.457 39 T N 0.524 115.121 114.554 0.073 0.000 2.885 39 T HA 0.463 4.866 4.350 0.089 0.000 0.285 39 T C -2.606 172.123 174.700 0.048 0.000 1.019 39 T CA -2.863 59.294 62.100 0.095 0.000 1.010 39 T CB 2.135 71.108 68.868 0.175 0.000 1.022 39 T HN 0.187 nan 8.240 nan 0.000 0.466 40 P HA 0.419 nan 4.420 nan 0.000 0.268 40 P C -0.999 176.398 177.300 0.162 0.000 1.204 40 P CA -0.160 63.020 63.100 0.134 0.000 0.768 40 P CB 0.413 32.215 31.700 0.170 0.000 0.842 41 A N 3.481 126.425 122.820 0.206 0.000 2.355 41 A HA 0.702 5.075 4.320 0.089 0.000 0.324 41 A C -1.415 176.354 177.584 0.308 0.000 1.117 41 A CA -0.484 51.667 52.037 0.190 0.000 0.785 41 A CB 0.563 19.614 19.000 0.084 0.000 1.254 41 A HN 0.477 nan 8.150 nan 0.000 0.453 42 F N 2.120 122.154 119.950 0.140 0.000 2.467 42 F HA 0.684 5.262 4.527 0.084 0.000 0.336 42 F C -0.428 175.408 175.800 0.060 0.000 1.123 42 F CA -0.867 57.222 58.000 0.149 0.000 0.964 42 F CB 1.575 40.653 39.000 0.130 0.000 1.136 42 F HN 0.484 nan 8.300 nan 0.000 0.447 43 M N 8.352 127.490 119.600 -0.768 0.000 2.101 43 M HA 0.372 4.905 4.480 0.089 0.000 0.340 43 M C -2.505 173.378 176.300 -0.696 0.000 1.057 43 M CA -1.801 53.167 55.300 -0.554 0.000 0.984 43 M CB 1.342 33.693 32.600 -0.416 0.000 1.560 43 M HN 0.332 nan 8.290 nan 0.000 0.435 44 P HA 0.101 nan 4.420 nan 0.000 0.271 44 P C -0.801 176.339 177.300 -0.268 0.000 1.218 44 P CA -0.296 62.667 63.100 -0.227 0.000 0.780 44 P CB 0.636 32.254 31.700 -0.137 0.000 0.901 45 V N 3.079 122.878 119.914 -0.192 0.000 2.407 45 V HA 0.484 4.657 4.120 0.089 0.000 0.278 45 V C 1.104 177.102 176.094 -0.161 0.000 1.037 45 V CA -0.002 62.195 62.300 -0.172 0.000 0.900 45 V CB 1.023 32.776 31.823 -0.118 0.000 0.983 45 V HN 0.744 nan 8.190 nan 0.000 0.459 46 G N 2.731 111.424 108.800 -0.178 0.000 3.818 46 G HA2 0.330 4.343 3.960 0.089 0.000 0.338 46 G HA3 0.330 4.343 3.960 0.089 0.000 0.338 46 G C 0.726 175.552 174.900 -0.123 0.000 1.318 46 G CA -0.023 44.981 45.100 -0.160 0.000 1.242 46 G HN 0.680 nan 8.290 nan 0.000 0.493 47 T N 1.868 116.343 114.554 -0.131 0.000 2.428 47 T HA -0.227 4.176 4.350 0.089 0.000 0.248 47 T C 1.977 176.612 174.700 -0.109 0.000 1.284 47 T CA 1.845 63.840 62.100 -0.176 0.000 1.217 47 T CB -0.089 68.601 68.868 -0.296 0.000 0.864 47 T HN 0.616 nan 8.240 nan 0.000 0.402 48 A N 0.480 123.250 122.820 -0.083 0.000 3.215 48 A HA 0.686 5.059 4.320 0.089 0.000 0.269 48 A C 1.083 178.687 177.584 0.034 0.000 1.517 48 A CA 0.372 52.415 52.037 0.011 0.000 1.221 48 A CB -1.298 17.720 19.000 0.029 0.000 1.160 48 A HN 1.347 nan 8.150 nan 0.000 0.620 49 A N -0.417 122.421 122.820 0.032 0.000 2.872 49 A HA -0.066 4.308 4.320 0.089 0.000 0.273 49 A C 0.614 178.181 177.584 -0.027 0.000 1.442 49 A CA 1.411 53.476 52.037 0.048 0.000 0.801 49 A CB -2.184 16.941 19.000 0.207 0.000 1.031 49 A HN 2.229 nan 8.150 nan 0.000 0.582 50 T N -1.677 112.840 114.554 -0.060 0.000 3.225 50 T HA 0.459 4.862 4.350 0.089 0.000 0.356 50 T C -0.746 173.897 174.700 -0.095 0.000 1.460 50 T CA 0.305 62.358 62.100 -0.077 0.000 1.126 50 T CB 1.246 70.076 68.868 -0.063 0.000 1.321 50 T HN 1.200 nan 8.240 nan 0.000 0.478 51 V N 6.495 126.344 119.914 -0.108 0.000 2.356 51 V HA 0.296 4.469 4.120 0.089 0.000 0.258 51 V C 0.878 176.930 176.094 -0.069 0.000 1.065 51 V CA -0.506 61.728 62.300 -0.110 0.000 0.935 51 V CB 0.169 31.911 31.823 -0.134 0.000 1.061 51 V HN 0.829 nan 8.190 nan 0.000 0.484 52 K N 4.525 124.887 120.400 -0.063 0.000 2.472 52 K HA -0.021 4.352 4.320 0.089 0.000 0.269 52 K C 1.197 177.776 176.600 -0.035 0.000 1.056 52 K CA 0.879 57.138 56.287 -0.047 0.000 1.158 52 K CB -0.072 32.401 32.500 -0.044 0.000 0.821 52 K HN 1.123 nan 8.250 nan 0.000 0.486 53 A N 2.351 125.152 122.820 -0.032 0.000 3.021 53 A HA -0.201 4.172 4.320 0.089 0.000 0.257 53 A C -0.181 177.394 177.584 -0.016 0.000 1.277 53 A CA 0.888 52.909 52.037 -0.027 0.000 1.012 53 A CB -1.946 17.035 19.000 -0.032 0.000 1.147 53 A HN 0.558 nan 8.150 nan 0.000 0.861 54 L N -0.951 120.266 121.223 -0.012 0.000 2.431 54 L HA 0.449 4.842 4.340 0.089 0.000 0.266 54 L C 0.291 177.171 176.870 0.016 0.000 0.978 54 L CA -0.860 53.985 54.840 0.009 0.000 0.822 54 L CB 1.975 44.043 42.059 0.015 0.000 1.310 54 L HN 0.246 nan 8.230 nan 0.000 0.409 55 K N 3.230 123.652 120.400 0.036 0.000 2.295 55 K HA 0.169 4.542 4.320 0.089 0.000 0.270 55 K C -1.463 175.192 176.600 0.091 0.000 1.011 55 K CA -1.398 54.919 56.287 0.050 0.000 0.953 55 K CB 1.025 33.558 32.500 0.054 0.000 0.956 55 K HN 0.318 nan 8.250 nan 0.000 0.477 56 P HA -0.240 nan 4.420 nan 0.000 0.219 56 P C 0.692 178.175 177.300 0.305 0.000 1.146 56 P CA 1.471 64.734 63.100 0.271 0.000 0.808 56 P CB 0.121 32.035 31.700 0.357 0.000 0.779 57 E N -0.191 120.115 120.200 0.176 0.000 2.150 57 E HA -0.111 4.293 4.350 0.089 0.000 0.193 57 E C 1.441 178.125 176.600 0.141 0.000 0.985 57 E CA 1.344 57.823 56.400 0.131 0.000 0.814 57 E CB -1.313 28.435 29.700 0.080 0.000 0.752 57 E HN 0.115 nan 8.360 nan 0.000 0.466 58 T N 1.101 115.736 114.554 0.134 0.000 2.857 58 T HA -0.052 4.351 4.350 0.089 0.000 0.266 58 T C 2.075 176.862 174.700 0.146 0.000 1.048 58 T CA 1.111 63.286 62.100 0.125 0.000 1.139 58 T CB -0.117 68.813 68.868 0.102 0.000 0.874 58 T HN 0.031 nan 8.240 nan 0.000 0.455 59 V N 1.855 121.869 119.914 0.168 0.000 2.343 59 V HA -0.158 4.015 4.120 0.089 0.000 0.247 59 V C 2.659 178.914 176.094 0.267 0.000 1.051 59 V CA 1.629 64.029 62.300 0.166 0.000 1.036 59 V CB -0.560 31.313 31.823 0.083 0.000 0.654 59 V HN 0.251 nan 8.190 nan 0.000 0.451 60 R N 1.190 121.913 120.500 0.372 0.000 2.092 60 R HA -0.004 4.389 4.340 0.089 0.000 0.231 60 R C 2.114 178.517 176.300 0.172 0.000 1.119 60 R CA 1.753 58.033 56.100 0.301 0.000 0.970 60 R CB -1.001 29.393 30.300 0.157 0.000 0.864 60 R HN 0.422 nan 8.270 nan 0.000 0.440 61 A N -0.369 122.538 122.820 0.145 0.000 2.019 61 A HA -0.147 4.227 4.320 0.089 0.000 0.219 61 A C 2.077 179.734 177.584 0.122 0.000 1.164 61 A CA 1.979 54.085 52.037 0.115 0.000 0.644 61 A CB -1.123 17.943 19.000 0.110 0.000 0.805 61 A HN 0.623 nan 8.150 nan 0.000 0.449 62 T N -4.478 110.159 114.554 0.137 0.000 3.035 62 T HA 0.334 4.737 4.350 0.089 0.000 0.268 62 T C 1.399 176.175 174.700 0.127 0.000 1.109 62 T CA 1.376 63.555 62.100 0.131 0.000 1.119 62 T CB -0.037 68.908 68.868 0.128 0.000 0.900 62 T HN 1.659 nan 8.240 nan 0.000 0.503 63 G N 0.647 109.528 108.800 0.135 0.000 2.192 63 G HA2 0.111 4.125 3.960 0.089 0.000 0.193 63 G HA3 0.111 4.125 3.960 0.089 0.000 0.193 63 G C 0.201 175.191 174.900 0.150 0.000 0.999 63 G CA -0.199 44.975 45.100 0.123 0.000 0.659 63 G HN 1.070 nan 8.290 nan 0.000 0.503 64 A N 0.406 123.344 122.820 0.197 0.000 2.488 64 A HA 0.554 4.927 4.320 0.089 0.000 0.249 64 A C 1.018 178.790 177.584 0.313 0.000 1.083 64 A CA 0.808 52.980 52.037 0.225 0.000 0.768 64 A CB 0.321 19.429 19.000 0.181 0.000 1.017 64 A HN 0.158 nan 8.150 nan 0.000 0.496 65 D N 0.779 121.323 120.400 0.240 0.000 2.355 65 D HA 0.189 4.883 4.640 0.089 0.000 0.206 65 D C 0.269 176.780 176.300 0.351 0.000 1.010 65 D CA 0.907 55.046 54.000 0.232 0.000 0.875 65 D CB 0.436 41.311 40.800 0.125 0.000 0.966 65 D HN 0.581 nan 8.370 nan 0.000 0.512 66 I N 0.445 121.197 120.570 0.303 0.000 2.842 66 I HA 0.285 4.508 4.170 0.089 0.000 0.297 66 I C -1.716 174.349 176.117 -0.085 0.000 1.380 66 I CA -0.969 60.469 61.300 0.230 0.000 1.018 66 I CB 2.273 40.322 38.000 0.082 0.000 1.311 66 I HN -0.228 nan 8.210 nan 0.000 0.439 67 I N 4.018 124.412 120.570 -0.294 0.000 2.957 67 I HA 0.614 4.838 4.170 0.089 0.000 0.310 67 I C -1.806 174.113 176.117 -0.329 0.000 1.063 67 I CA -0.932 60.086 61.300 -0.469 0.000 1.033 67 I CB 2.113 39.612 38.000 -0.834 0.000 1.230 67 I HN 0.627 nan 8.210 nan 0.000 0.447 68 L N 2.141 123.186 121.223 -0.297 0.000 2.325 68 L HA 0.880 5.273 4.340 0.089 0.000 0.278 68 L C -0.213 176.553 176.870 -0.174 0.000 1.023 68 L CA -0.235 54.479 54.840 -0.211 0.000 0.811 68 L CB 1.629 43.579 42.059 -0.181 0.000 1.249 68 L HN 0.911 nan 8.230 nan 0.000 0.431 69 G N 2.414 111.144 108.800 -0.115 0.000 2.530 69 G HA2 0.335 4.348 3.960 0.089 0.000 0.316 69 G HA3 0.335 4.348 3.960 0.089 0.000 0.316 69 G C -1.254 173.643 174.900 -0.005 0.000 1.298 69 G CA -0.684 44.372 45.100 -0.073 0.000 0.948 69 G HN 0.764 nan 8.290 nan 0.000 0.486 70 N N 1.941 120.662 118.700 0.035 0.000 2.401 70 N HA 0.175 4.968 4.740 0.089 0.000 0.255 70 N C 1.309 176.922 175.510 0.171 0.000 1.110 70 N CA -0.314 52.821 53.050 0.142 0.000 0.949 70 N CB 1.380 40.012 38.487 0.242 0.000 1.110 70 N HN 0.409 nan 8.380 nan 0.000 0.490 71 T N 1.081 115.729 114.554 0.157 0.000 2.746 71 T HA -0.222 4.181 4.350 0.089 0.000 0.267 71 T C 1.538 176.327 174.700 0.149 0.000 1.039 71 T CA 1.118 63.298 62.100 0.134 0.000 1.142 71 T CB -0.374 68.577 68.868 0.138 0.000 0.866 71 T HN 0.566 nan 8.240 nan 0.000 0.444 72 Y N 1.830 122.169 120.300 0.065 0.000 2.081 72 Y HA -0.275 4.327 4.550 0.088 0.000 0.280 72 Y C 2.522 178.386 175.900 -0.058 0.000 1.163 72 Y CA 1.637 59.716 58.100 -0.034 0.000 1.135 72 Y CB -0.566 37.814 38.460 -0.132 0.000 0.970 72 Y HN 0.414 nan 8.280 nan 0.000 0.498 73 H N -0.397 118.675 119.070 0.003 0.000 2.357 73 H HA -0.112 4.498 4.556 0.091 0.000 0.301 73 H C 2.343 177.614 175.328 -0.095 0.000 1.082 73 H CA 1.841 57.848 56.048 -0.069 0.000 1.342 73 H CB -0.295 29.511 29.762 0.074 0.000 1.389 73 H HN 0.384 nan 8.280 nan 0.000 0.511 74 L N 1.000 122.268 121.223 0.076 0.000 2.156 74 L HA -0.147 4.246 4.340 0.089 0.000 0.208 74 L C 2.860 179.700 176.870 -0.050 0.000 1.095 74 L CA 0.751 55.602 54.840 0.019 0.000 0.770 74 L CB -0.343 41.734 42.059 0.030 0.000 0.914 74 L HN 0.293 nan 8.230 nan 0.000 0.439 75 M N -1.376 118.173 119.600 -0.084 0.000 2.296 75 M HA -0.124 4.409 4.480 0.089 0.000 0.265 75 M C 1.890 178.079 176.300 -0.184 0.000 1.064 75 M CA 1.764 56.998 55.300 -0.110 0.000 1.109 75 M CB -0.343 32.207 32.600 -0.084 0.000 1.396 75 M HN 0.157 nan 8.290 nan 0.000 0.430 76 L N 0.443 121.508 121.223 -0.265 0.000 2.071 76 L HA 0.125 4.518 4.340 0.089 0.000 0.201 76 L C 1.670 178.461 176.870 -0.132 0.000 1.076 76 L CA 0.679 55.351 54.840 -0.280 0.000 0.755 76 L CB -0.213 41.612 42.059 -0.390 0.000 0.915 76 L HN 0.389 nan 8.230 nan 0.000 0.445 77 R N 0.864 121.310 120.500 -0.090 0.000 2.533 77 R HA 0.244 4.637 4.340 0.089 0.000 0.288 77 R C -2.568 173.738 176.300 0.010 0.000 1.039 77 R CA -1.364 54.719 56.100 -0.028 0.000 0.909 77 R CB 2.157 32.450 30.300 -0.011 0.000 1.195 77 R HN -0.189 nan 8.270 nan 0.000 0.438 78 P HA 0.171 nan 4.420 nan 0.000 0.257 78 P C 0.022 177.279 177.300 -0.072 0.000 1.281 78 P CA 0.517 63.603 63.100 -0.024 0.000 0.826 78 P CB 0.474 32.164 31.700 -0.017 0.000 1.237 79 G N -0.128 108.624 108.800 -0.080 0.000 2.784 79 G HA2 0.058 4.071 3.960 0.089 0.000 0.686 79 G HA3 0.058 4.071 3.960 0.089 0.000 0.686 79 G C 0.626 175.465 174.900 -0.103 0.000 1.156 79 G CA -0.450 44.602 45.100 -0.079 0.000 0.757 79 G HN 0.168 nan 8.290 nan 0.000 0.642 80 A N 0.916 123.691 122.820 -0.075 0.000 1.872 80 A HA 0.166 4.539 4.320 0.089 0.000 0.214 80 A C 2.085 179.618 177.584 -0.084 0.000 1.187 80 A CA 2.380 54.372 52.037 -0.074 0.000 0.614 80 A CB -0.383 18.595 19.000 -0.037 0.000 0.826 80 A HN 0.885 nan 8.150 nan 0.000 0.442 81 E N -0.460 119.701 120.200 -0.064 0.000 2.110 81 E HA -0.165 4.239 4.350 0.089 0.000 0.193 81 E C 2.134 178.683 176.600 -0.085 0.000 0.988 81 E CA 1.367 57.732 56.400 -0.059 0.000 0.804 81 E CB -0.238 29.439 29.700 -0.039 0.000 0.745 81 E HN 0.641 nan 8.360 nan 0.000 0.458 82 R N 0.508 120.944 120.500 -0.107 0.000 2.073 82 R HA -0.088 4.305 4.340 0.089 0.000 0.234 82 R C 2.161 178.330 176.300 -0.218 0.000 1.134 82 R CA 1.371 57.389 56.100 -0.137 0.000 0.952 82 R CB -0.327 29.891 30.300 -0.136 0.000 0.850 82 R HN 0.174 nan 8.270 nan 0.000 0.433 83 I N 0.929 121.322 120.570 -0.295 0.000 2.286 83 I HA -0.245 3.979 4.170 0.089 0.000 0.248 83 I C 2.543 178.527 176.117 -0.222 0.000 1.115 83 I CA 1.243 62.298 61.300 -0.408 0.000 1.392 83 I CB -0.379 37.382 38.000 -0.398 0.000 1.065 83 I HN 0.368 nan 8.210 nan 0.000 0.418 84 A N 0.778 123.509 122.820 -0.148 0.000 1.902 84 A HA -0.220 4.154 4.320 0.089 0.000 0.217 84 A C 2.303 179.841 177.584 -0.076 0.000 1.181 84 A CA 1.563 53.540 52.037 -0.101 0.000 0.623 84 A CB -0.426 18.523 19.000 -0.085 0.000 0.818 84 A HN 0.300 nan 8.150 nan 0.000 0.443 85 K N -0.886 119.469 120.400 -0.077 0.000 2.147 85 K HA -0.062 4.311 4.320 0.089 0.000 0.205 85 K C 1.229 177.806 176.600 -0.039 0.000 1.049 85 K CA 0.964 57.221 56.287 -0.050 0.000 0.936 85 K CB -0.208 32.264 32.500 -0.048 0.000 0.722 85 K HN 0.282 nan 8.250 nan 0.000 0.446 86 L N -0.620 120.564 121.223 -0.065 0.000 2.554 86 L HA 0.067 4.461 4.340 0.089 0.000 0.226 86 L C 1.321 178.205 176.870 0.025 0.000 1.137 86 L CA 1.323 56.153 54.840 -0.017 0.000 0.863 86 L CB -0.169 41.858 42.059 -0.053 0.000 0.985 86 L HN 0.475 nan 8.230 nan 0.000 0.451 87 G N -2.099 106.700 108.800 -0.001 0.000 2.192 87 G HA2 0.132 4.146 3.960 0.089 0.000 0.193 87 G HA3 0.132 4.146 3.960 0.089 0.000 0.193 87 G C 0.662 175.584 174.900 0.037 0.000 0.999 87 G CA -0.238 44.877 45.100 0.026 0.000 0.659 87 G HN 0.880 nan 8.290 nan 0.000 0.503 88 G N -1.641 107.164 108.800 0.009 0.000 2.612 88 G HA2 0.214 4.227 3.960 0.089 0.000 0.686 88 G HA3 0.214 4.227 3.960 0.089 0.000 0.686 88 G C 0.415 175.368 174.900 0.090 0.000 1.274 88 G CA -0.047 45.072 45.100 0.031 0.000 0.849 88 G HN 1.463 nan 8.290 nan 0.000 0.595 89 L N 0.310 121.574 121.223 0.068 0.000 2.046 89 L HA 0.096 4.489 4.340 0.089 0.000 0.208 89 L C 2.560 179.499 176.870 0.115 0.000 1.077 89 L CA 3.101 57.990 54.840 0.082 0.000 0.747 89 L CB -1.042 40.991 42.059 -0.044 0.000 0.896 89 L HN 0.763 nan 8.230 nan 0.000 0.432 90 H N -1.607 117.557 119.070 0.158 0.000 2.265 90 H HA -0.175 4.433 4.556 0.087 0.000 0.295 90 H C 2.552 177.971 175.328 0.151 0.000 1.084 90 H CA 2.182 58.333 56.048 0.171 0.000 1.261 90 H CB -0.547 29.286 29.762 0.119 0.000 1.360 90 H HN 0.410 nan 8.280 nan 0.000 0.487 91 S N -0.427 115.431 115.700 0.264 0.000 2.368 91 S HA -0.196 4.327 4.470 0.089 0.000 0.225 91 S C 2.037 176.760 174.600 0.205 0.000 1.030 91 S CA 1.141 59.453 58.200 0.186 0.000 0.999 91 S CB -0.501 62.788 63.200 0.149 0.000 0.844 91 S HN 0.355 nan 8.310 nan 0.000 0.459 92 F N 3.051 123.035 119.950 0.057 0.000 2.069 92 F HA -0.074 4.511 4.527 0.097 0.000 0.298 92 F C 2.176 177.999 175.800 0.039 0.000 1.113 92 F CA 2.211 60.232 58.000 0.035 0.000 1.214 92 F CB -0.509 38.501 39.000 0.018 0.000 0.978 92 F HN 0.403 nan 8.300 nan 0.000 0.474 93 M N -1.800 117.818 119.600 0.031 0.000 2.509 93 M HA 0.420 4.953 4.480 0.089 0.000 0.250 93 M C 1.331 177.648 176.300 0.028 0.000 1.132 93 M CA 0.989 56.247 55.300 -0.070 0.000 1.080 93 M CB 0.158 32.754 32.600 -0.007 0.000 1.408 93 M HN 0.201 nan 8.290 nan 0.000 0.484 94 G N 1.327 110.185 108.800 0.097 0.000 2.142 94 G HA2 -0.232 3.782 3.960 0.089 0.000 0.225 94 G HA3 -0.232 3.782 3.960 0.089 0.000 0.225 94 G C -0.762 174.259 174.900 0.202 0.000 1.015 94 G CA 0.060 45.229 45.100 0.114 0.000 0.716 94 G HN 0.742 nan 8.290 nan 0.000 0.508 95 W N 1.977 123.308 121.300 0.052 0.000 2.362 95 W HA 0.504 5.207 4.660 0.071 0.000 0.316 95 W C 0.167 176.794 176.519 0.180 0.000 1.024 95 W CA -0.101 57.288 57.345 0.073 0.000 1.270 95 W CB 1.175 30.653 29.460 0.030 0.000 1.273 95 W HN 0.280 nan 8.180 nan 0.000 0.424 96 D N 3.495 123.746 120.400 -0.248 0.000 2.349 96 D HA 0.066 4.759 4.640 0.089 0.000 0.214 96 D C 0.430 176.558 176.300 -0.286 0.000 1.063 96 D CA 0.184 54.084 54.000 -0.167 0.000 0.847 96 D CB 0.351 41.054 40.800 -0.162 0.000 0.933 96 D HN 0.205 nan 8.370 nan 0.000 0.513 97 R N 0.081 120.203 120.500 -0.629 0.000 2.602 97 R HA 0.495 4.889 4.340 0.089 0.000 0.237 97 R C -2.442 174.018 176.300 0.266 0.000 1.219 97 R CA -2.059 53.851 56.100 -0.317 0.000 1.121 97 R CB 0.045 30.012 30.300 -0.554 0.000 1.408 97 R HN -0.043 nan 8.270 nan 0.000 0.559 98 P HA 0.012 nan 4.420 nan 0.000 0.267 98 P C -0.809 176.761 177.300 0.450 0.000 1.200 98 P CA 0.769 64.080 63.100 0.351 0.000 0.772 98 P CB 0.424 32.238 31.700 0.191 0.000 0.855 99 I N 2.758 123.511 120.570 0.306 0.000 2.499 99 I HA 0.329 4.553 4.170 0.089 0.000 0.288 99 I C -0.374 175.740 176.117 -0.005 0.000 1.048 99 I CA -0.858 60.492 61.300 0.083 0.000 1.062 99 I CB 1.821 39.791 38.000 -0.050 0.000 1.238 99 I HN 0.176 nan 8.210 nan 0.000 0.426 100 L N 6.838 127.999 121.223 -0.104 0.000 2.295 100 L HA 0.620 5.013 4.340 0.089 0.000 0.285 100 L C -0.110 176.694 176.870 -0.110 0.000 1.035 100 L CA -0.027 54.718 54.840 -0.160 0.000 0.806 100 L CB 1.475 43.355 42.059 -0.298 0.000 1.214 100 L HN 0.703 nan 8.230 nan 0.000 0.426 101 T N -0.198 114.318 114.554 -0.063 0.000 2.829 101 T HA 0.503 4.906 4.350 0.089 0.000 0.280 101 T C -0.530 174.181 174.700 0.019 0.000 0.999 101 T CA -0.985 61.107 62.100 -0.013 0.000 0.983 101 T CB 1.415 70.294 68.868 0.019 0.000 0.968 101 T HN 0.629 nan 8.240 nan 0.000 0.446 102 D N 2.128 122.555 120.400 0.045 0.000 2.398 102 D HA 0.463 5.156 4.640 0.089 0.000 0.247 102 D C 1.291 177.659 176.300 0.114 0.000 1.227 102 D CA -0.698 53.343 54.000 0.069 0.000 0.980 102 D CB 0.377 41.214 40.800 0.061 0.000 1.106 102 D HN 0.589 nan 8.370 nan 0.000 0.493 103 A N -0.746 122.161 122.820 0.146 0.000 2.169 103 A HA 0.428 4.801 4.320 0.089 0.000 0.212 103 A C 1.880 179.662 177.584 0.331 0.000 1.153 103 A CA 0.886 53.080 52.037 0.262 0.000 0.756 103 A CB -0.914 18.307 19.000 0.367 0.000 0.813 103 A HN 1.279 nan 8.150 nan 0.000 0.471 104 G N -2.069 106.881 108.800 0.250 0.000 2.258 104 G HA2 -0.218 3.795 3.960 0.089 0.000 0.233 104 G HA3 -0.218 3.795 3.960 0.089 0.000 0.233 104 G C 1.452 176.468 174.900 0.194 0.000 1.006 104 G CA 0.689 45.945 45.100 0.260 0.000 0.620 104 G HN 1.274 nan 8.290 nan 0.000 0.511 105 G N -0.173 108.774 108.800 0.245 0.000 2.432 105 G HA2 -0.032 3.982 3.960 0.089 0.000 0.219 105 G HA3 -0.032 3.982 3.960 0.089 0.000 0.219 105 G C 1.386 176.243 174.900 -0.072 0.000 1.135 105 G CA 1.735 46.876 45.100 0.069 0.000 0.767 105 G HN 0.730 nan 8.290 nan 0.000 0.550 106 Y N 1.137 121.342 120.300 -0.158 0.000 2.224 106 Y HA -0.118 4.485 4.550 0.088 0.000 0.289 106 Y C 2.867 178.624 175.900 -0.239 0.000 1.146 106 Y CA 1.999 59.999 58.100 -0.166 0.000 1.182 106 Y CB 0.110 38.499 38.460 -0.119 0.000 0.983 106 Y HN 0.226 nan 8.280 nan 0.000 0.524 107 Q N -0.836 118.807 119.800 -0.262 0.000 2.311 107 Q HA -0.037 4.356 4.340 0.089 0.000 0.203 107 Q C 2.284 177.649 176.000 -1.058 0.000 0.954 107 Q CA 1.165 56.613 55.803 -0.592 0.000 0.885 107 Q CB -0.279 28.156 28.738 -0.505 0.000 0.963 107 Q HN 0.379 nan 8.270 nan 0.000 0.471 108 V N 1.332 120.676 119.914 -0.950 0.000 2.307 108 V HA -0.262 3.911 4.120 0.089 0.000 0.245 108 V C 2.031 177.826 176.094 -0.498 0.000 1.045 108 V CA 1.992 63.760 62.300 -0.888 0.000 1.024 108 V CB -0.744 30.671 31.823 -0.681 0.000 0.651 108 V HN 0.578 nan 8.190 nan 0.000 0.449 109 M N -1.086 118.288 119.600 -0.377 0.000 2.706 109 M HA 0.040 4.573 4.480 0.089 0.000 0.251 109 M C 0.535 176.661 176.300 -0.290 0.000 1.070 109 M CA 1.398 56.539 55.300 -0.265 0.000 1.073 109 M CB -0.111 32.350 32.600 -0.230 0.000 1.449 109 M HN 0.183 nan 8.290 nan 0.000 0.531 110 S N 0.276 115.750 115.700 -0.377 0.000 2.787 110 S HA 0.516 5.040 4.470 0.089 0.000 0.140 110 S C -0.179 174.226 174.600 -0.325 0.000 1.240 110 S CA -0.602 57.411 58.200 -0.311 0.000 1.163 110 S CB 0.495 63.499 63.200 -0.328 0.000 1.652 110 S HN 0.586 nan 8.310 nan 0.000 0.443 111 L N 0.279 121.318 121.223 -0.306 0.000 3.583 111 L HA 0.072 4.465 4.340 0.089 0.000 0.402 111 L C 0.500 177.286 176.870 -0.140 0.000 0.981 111 L CA 0.314 54.958 54.840 -0.327 0.000 1.807 111 L CB -0.166 41.581 42.059 -0.520 0.000 2.565 111 L HN 0.506 nan 8.230 nan 0.000 0.547 112 S N -1.150 114.515 115.700 -0.059 0.000 2.766 112 S HA 0.822 5.345 4.470 0.089 0.000 0.307 112 S C -0.107 174.572 174.600 0.133 0.000 1.121 112 S CA -0.407 57.903 58.200 0.182 0.000 0.980 112 S CB 2.424 65.802 63.200 0.297 0.000 1.159 112 S HN 0.042 nan 8.310 nan 0.000 0.546 113 S N -0.468 115.355 115.700 0.205 0.000 2.806 113 S HA 0.683 5.206 4.470 0.089 0.000 0.315 113 S C 0.597 175.301 174.600 0.172 0.000 1.127 113 S CA -0.373 57.914 58.200 0.146 0.000 0.918 113 S CB 0.951 64.224 63.200 0.122 0.000 1.240 113 S HN 1.552 nan 8.310 nan 0.000 0.552 114 L N 0.323 121.618 121.223 0.120 0.000 5.121 114 L HA -0.268 4.125 4.340 0.089 0.000 0.402 114 L C 0.687 177.633 176.870 0.126 0.000 0.826 114 L CA 1.537 56.444 54.840 0.111 0.000 2.021 114 L CB -2.385 39.738 42.059 0.107 0.000 1.272 114 L HN 1.086 nan 8.230 nan 0.000 0.617 115 T N -0.123 114.531 114.554 0.167 0.000 2.468 115 T HA -0.264 4.139 4.350 0.089 0.000 0.471 115 T C 0.198 174.980 174.700 0.136 0.000 0.828 115 T CA 1.457 63.658 62.100 0.168 0.000 3.929 115 T CB -1.052 67.879 68.868 0.105 0.000 0.570 115 T HN 0.571 nan 8.240 nan 0.000 0.201 116 K N 2.601 123.089 120.400 0.146 0.000 2.263 116 K HA 0.188 4.561 4.320 0.089 0.000 0.282 116 K C 0.410 177.098 176.600 0.148 0.000 1.089 116 K CA -0.461 55.897 56.287 0.117 0.000 0.907 116 K CB 0.508 33.063 32.500 0.092 0.000 1.148 116 K HN 0.664 nan 8.250 nan 0.000 0.470 117 Q N 1.544 121.430 119.800 0.144 0.000 2.230 117 Q HA 0.325 4.718 4.340 0.089 0.000 0.248 117 Q C -0.535 175.570 176.000 0.176 0.000 0.915 117 Q CA -0.515 55.400 55.803 0.187 0.000 0.900 117 Q CB 1.880 30.719 28.738 0.168 0.000 1.229 117 Q HN 0.739 nan 8.270 nan 0.000 0.439 118 S N -0.392 115.455 115.700 0.245 0.000 2.672 118 S HA 0.198 4.721 4.470 0.089 0.000 0.271 118 S C 0.211 175.025 174.600 0.356 0.000 1.171 118 S CA -0.781 57.552 58.200 0.222 0.000 0.817 118 S CB 1.095 64.395 63.200 0.166 0.000 1.150 118 S HN 0.605 nan 8.310 nan 0.000 0.478 119 E N 0.401 120.775 120.200 0.290 0.000 2.268 119 E HA -0.012 4.391 4.350 0.089 0.000 0.195 119 E C 1.373 178.287 176.600 0.523 0.000 0.995 119 E CA 1.423 58.059 56.400 0.392 0.000 0.836 119 E CB -0.072 29.763 29.700 0.224 0.000 0.763 119 E HN 0.539 nan 8.360 nan 0.000 0.491 120 E N -0.673 119.710 120.200 0.305 0.000 2.170 120 E HA 0.169 4.572 4.350 0.089 0.000 0.191 120 E C 0.974 177.576 176.600 0.004 0.000 0.981 120 E CA 0.956 57.443 56.400 0.144 0.000 0.830 120 E CB 0.544 30.290 29.700 0.076 0.000 0.775 120 E HN 0.272 nan 8.360 nan 0.000 0.470 121 G N -0.378 108.503 108.800 0.136 0.000 2.441 121 G HA2 0.189 4.202 3.960 0.089 0.000 0.222 121 G HA3 0.189 4.202 3.960 0.089 0.000 0.222 121 G C -1.333 173.717 174.900 0.249 0.000 1.254 121 G CA -0.249 44.851 45.100 -0.000 0.000 0.959 121 G HN 0.205 nan 8.290 nan 0.000 0.474 122 V N -2.425 117.630 119.914 0.235 0.000 2.789 122 V HA 0.912 5.085 4.120 0.089 0.000 0.311 122 V C -0.362 175.927 176.094 0.324 0.000 1.073 122 V CA -0.411 62.081 62.300 0.320 0.000 0.921 122 V CB 1.415 33.478 31.823 0.399 0.000 1.009 122 V HN 1.007 nan 8.190 nan 0.000 0.426 123 T N 5.630 120.349 114.554 0.275 0.000 2.855 123 T HA 0.906 5.309 4.350 0.089 0.000 0.281 123 T C -0.744 174.131 174.700 0.292 0.000 1.007 123 T CA -0.120 62.078 62.100 0.164 0.000 1.009 123 T CB 1.156 70.062 68.868 0.064 0.000 0.983 123 T HN 1.080 nan 8.240 nan 0.000 0.455 124 F N -0.418 119.607 119.950 0.126 0.000 2.741 124 F HA 0.854 5.434 4.527 0.088 0.000 0.313 124 F C -1.283 174.613 175.800 0.160 0.000 1.153 124 F CA -1.593 56.492 58.000 0.142 0.000 0.931 124 F CB 1.245 40.351 39.000 0.176 0.000 1.335 124 F HN 0.170 nan 8.300 nan 0.000 0.460 125 K N 1.394 122.012 120.400 0.364 0.000 2.244 125 K HA 0.543 4.916 4.320 0.089 0.000 0.260 125 K C -0.689 176.154 176.600 0.404 0.000 0.951 125 K CA -0.557 55.882 56.287 0.253 0.000 0.826 125 K CB 1.684 34.282 32.500 0.164 0.000 1.108 125 K HN 0.833 nan 8.250 nan 0.000 0.433 126 S N 2.835 118.737 115.700 0.337 0.000 2.564 126 S HA 0.024 4.547 4.470 0.089 0.000 0.278 126 S C 1.199 175.898 174.600 0.165 0.000 1.333 126 S CA -0.240 58.121 58.200 0.268 0.000 1.048 126 S CB 0.382 63.639 63.200 0.095 0.000 0.900 126 S HN 0.814 nan 8.310 nan 0.000 0.505 127 H N 2.813 121.977 119.070 0.156 0.000 2.462 127 H HA -0.005 4.604 4.556 0.088 0.000 0.292 127 H C 1.296 176.672 175.328 0.080 0.000 1.049 127 H CA 1.296 57.412 56.048 0.113 0.000 1.334 127 H CB -0.592 29.239 29.762 0.115 0.000 1.404 127 H HN 0.674 nan 8.280 nan 0.000 0.544 128 L N -1.381 119.629 121.223 -0.355 0.000 2.667 128 L HA 0.435 4.829 4.340 0.089 0.000 0.232 128 L C 0.526 177.342 176.870 -0.090 0.000 1.138 128 L CA 0.727 55.453 54.840 -0.189 0.000 0.921 128 L CB 0.465 42.368 42.059 -0.260 0.000 1.180 128 L HN 0.056 nan 8.230 nan 0.000 0.487 129 D N -0.348 120.020 120.400 -0.055 0.000 2.006 129 D HA 0.163 4.856 4.640 0.089 0.000 0.470 129 D C 1.502 177.809 176.300 0.011 0.000 0.943 129 D CA 0.728 54.719 54.000 -0.015 0.000 0.970 129 D CB 0.428 41.220 40.800 -0.013 0.000 1.599 129 D HN 0.175 nan 8.370 nan 0.000 0.516 130 G N 1.033 109.854 108.800 0.036 0.000 2.143 130 G HA2 -0.238 3.776 3.960 0.089 0.000 0.248 130 G HA3 -0.238 3.776 3.960 0.089 0.000 0.248 130 G C 0.370 175.286 174.900 0.025 0.000 0.991 130 G CA 0.821 45.950 45.100 0.049 0.000 0.689 130 G HN 0.802 nan 8.290 nan 0.000 0.522 131 S N -0.878 114.836 115.700 0.024 0.000 2.624 131 S HA 0.726 5.249 4.470 0.089 0.000 0.263 131 S C 0.366 174.873 174.600 -0.155 0.000 1.287 131 S CA -0.555 57.601 58.200 -0.073 0.000 0.990 131 S CB 1.327 64.474 63.200 -0.089 0.000 0.950 131 S HN 0.563 nan 8.310 nan 0.000 0.561 132 R N 0.718 121.011 120.500 -0.346 0.000 2.265 132 R HA 0.578 4.971 4.340 0.089 0.000 0.319 132 R C -1.063 174.796 176.300 -0.736 0.000 1.006 132 R CA -0.369 55.498 56.100 -0.387 0.000 0.880 132 R CB 0.621 30.770 30.300 -0.252 0.000 1.077 132 R HN 0.710 nan 8.270 nan 0.000 0.454 133 H N 0.669 119.399 119.070 -0.567 0.000 2.806 133 H HA 0.359 4.968 4.556 0.089 0.000 0.367 133 H C -0.715 174.201 175.328 -0.687 0.000 1.136 133 H CA -0.751 54.883 56.048 -0.690 0.000 1.178 133 H CB 1.887 31.077 29.762 -0.953 0.000 1.718 133 H HN 0.145 nan 8.280 nan 0.000 0.540 134 M N 2.748 122.227 119.600 -0.201 0.000 2.436 134 M HA 0.430 4.963 4.480 0.089 0.000 0.331 134 M C -1.722 174.591 176.300 0.021 0.000 1.135 134 M CA -0.985 54.270 55.300 -0.075 0.000 0.987 134 M CB 1.738 34.296 32.600 -0.071 0.000 1.687 134 M HN 0.524 nan 8.290 nan 0.000 0.445 135 L N 3.732 124.997 121.223 0.070 0.000 2.470 135 L HA 0.614 5.007 4.340 0.089 0.000 0.268 135 L C -0.807 175.815 176.870 -0.414 0.000 0.964 135 L CA 0.101 54.894 54.840 -0.078 0.000 0.839 135 L CB 1.948 44.111 42.059 0.173 0.000 1.276 135 L HN 0.844 nan 8.230 nan 0.000 0.403 136 S N 3.346 118.650 115.700 -0.660 0.000 2.697 136 S HA 0.734 5.257 4.470 0.089 0.000 0.289 136 S C -2.532 171.464 174.600 -1.007 0.000 1.149 136 S CA -1.314 56.395 58.200 -0.817 0.000 0.850 136 S CB 1.766 64.716 63.200 -0.417 0.000 1.151 136 S HN 0.363 nan 8.310 nan 0.000 0.491 137 P HA -0.058 nan 4.420 nan 0.000 0.215 137 P C 0.891 178.067 177.300 -0.208 0.000 1.153 137 P CA 1.418 64.311 63.100 -0.345 0.000 0.853 137 P CB 0.006 31.602 31.700 -0.174 0.000 0.788 138 E N -0.980 119.103 120.200 -0.194 0.000 2.047 138 E HA -0.183 4.220 4.350 0.089 0.000 0.191 138 E C 2.132 178.663 176.600 -0.115 0.000 0.987 138 E CA 1.030 57.365 56.400 -0.108 0.000 0.799 138 E CB -0.636 29.011 29.700 -0.089 0.000 0.752 138 E HN -0.009 nan 8.360 nan 0.000 0.449 139 R N 0.502 120.894 120.500 -0.179 0.000 2.096 139 R HA -0.029 4.364 4.340 0.089 0.000 0.235 139 R C 2.282 178.509 176.300 -0.121 0.000 1.127 139 R CA 1.703 57.719 56.100 -0.140 0.000 0.968 139 R CB -0.896 29.309 30.300 -0.159 0.000 0.861 139 R HN 0.158 nan 8.270 nan 0.000 0.440 140 S N -0.304 115.270 115.700 -0.210 0.000 2.356 140 S HA -0.049 4.474 4.470 0.089 0.000 0.223 140 S C 1.846 176.460 174.600 0.024 0.000 1.032 140 S CA 1.263 59.401 58.200 -0.103 0.000 1.005 140 S CB -0.229 62.882 63.200 -0.148 0.000 0.867 140 S HN 0.316 nan 8.310 nan 0.000 0.449 141 I N 1.971 122.563 120.570 0.037 0.000 2.226 141 I HA -0.119 4.104 4.170 0.089 0.000 0.245 141 I C 2.572 178.754 176.117 0.108 0.000 1.100 141 I CA 1.523 62.893 61.300 0.116 0.000 1.374 141 I CB -1.555 36.527 38.000 0.137 0.000 1.057 141 I HN 0.556 nan 8.210 nan 0.000 0.413 142 E N 1.187 121.418 120.200 0.053 0.000 2.072 142 E HA -0.194 4.209 4.350 0.089 0.000 0.191 142 E C 2.422 179.082 176.600 0.100 0.000 0.985 142 E CA 1.056 57.497 56.400 0.068 0.000 0.801 142 E CB 0.038 29.747 29.700 0.016 0.000 0.750 142 E HN 0.432 nan 8.360 nan 0.000 0.452 143 I N 0.903 121.507 120.570 0.057 0.000 2.179 143 I HA -0.299 3.924 4.170 0.089 0.000 0.242 143 I C 2.569 178.721 176.117 0.058 0.000 1.088 143 I CA 1.272 62.598 61.300 0.044 0.000 1.357 143 I CB -0.312 37.706 38.000 0.030 0.000 1.051 143 I HN 0.208 nan 8.210 nan 0.000 0.409 144 Q N -0.449 119.404 119.800 0.088 0.000 2.170 144 Q HA -0.282 4.111 4.340 0.089 0.000 0.203 144 Q C 2.088 178.153 176.000 0.108 0.000 0.976 144 Q CA 1.772 57.634 55.803 0.097 0.000 0.858 144 Q CB -0.339 28.476 28.738 0.129 0.000 0.907 144 Q HN 0.584 nan 8.270 nan 0.000 0.433 145 H N 0.777 119.874 119.070 0.044 0.000 2.326 145 H HA -0.044 4.566 4.556 0.090 0.000 0.301 145 H C 1.786 177.123 175.328 0.015 0.000 1.081 145 H CA 1.364 57.426 56.048 0.023 0.000 1.334 145 H CB -0.155 29.601 29.762 -0.009 0.000 1.385 145 H HN 0.108 nan 8.280 nan 0.000 0.504 146 L N -0.044 121.123 121.223 -0.095 0.000 2.131 146 L HA -0.158 4.235 4.340 0.089 0.000 0.210 146 L C 2.301 179.091 176.870 -0.133 0.000 1.092 146 L CA 0.923 55.676 54.840 -0.145 0.000 0.759 146 L CB -0.320 41.716 42.059 -0.038 0.000 0.903 146 L HN 0.342 nan 8.230 nan 0.000 0.435 147 L N -0.512 120.666 121.223 -0.075 0.000 2.291 147 L HA 0.035 4.428 4.340 0.089 0.000 0.214 147 L C 1.453 178.310 176.870 -0.021 0.000 1.120 147 L CA 0.683 55.493 54.840 -0.049 0.000 0.799 147 L CB -0.575 41.472 42.059 -0.021 0.000 0.925 147 L HN 0.498 nan 8.230 nan 0.000 0.446 148 G N 0.407 109.184 108.800 -0.038 0.000 2.171 148 G HA2 -0.281 3.733 3.960 0.089 0.000 0.238 148 G HA3 -0.281 3.733 3.960 0.089 0.000 0.238 148 G C 0.319 175.323 174.900 0.174 0.000 1.039 148 G CA 0.383 45.508 45.100 0.042 0.000 0.759 148 G HN 0.317 nan 8.290 nan 0.000 0.501 149 S N -0.565 115.205 115.700 0.116 0.000 2.560 149 S HA 0.306 4.829 4.470 0.089 0.000 0.284 149 S C 1.403 176.112 174.600 0.181 0.000 1.327 149 S CA 0.635 58.916 58.200 0.135 0.000 1.055 149 S CB 0.491 63.745 63.200 0.091 0.000 0.868 149 S HN 0.297 nan 8.310 nan 0.000 0.506 150 D N 2.979 123.490 120.400 0.185 0.000 2.201 150 D HA 0.138 4.831 4.640 0.089 0.000 0.209 150 D C 0.208 176.579 176.300 0.117 0.000 0.961 150 D CA 0.969 55.070 54.000 0.169 0.000 0.861 150 D CB 0.208 41.116 40.800 0.181 0.000 0.997 150 D HN 0.502 nan 8.370 nan 0.000 0.486 151 I N 2.199 122.776 120.570 0.011 0.000 2.390 151 I HA 0.150 4.373 4.170 0.089 0.000 0.283 151 I C -0.548 175.496 176.117 -0.121 0.000 1.016 151 I CA -0.572 60.639 61.300 -0.148 0.000 1.151 151 I CB 2.377 40.112 38.000 -0.442 0.000 1.293 151 I HN -0.350 nan 8.210 nan 0.000 0.458 152 V N 6.791 126.687 119.914 -0.029 0.000 2.465 152 V HA 0.350 4.523 4.120 0.089 0.000 0.279 152 V C 0.450 176.533 176.094 -0.018 0.000 1.045 152 V CA -0.471 61.854 62.300 0.042 0.000 0.938 152 V CB 1.418 33.374 31.823 0.222 0.000 0.986 152 V HN 0.570 nan 8.190 nan 0.000 0.467 153 M N 3.731 123.344 119.600 0.020 0.000 2.264 153 M HA 0.507 5.040 4.480 0.089 0.000 0.352 153 M C 0.333 176.674 176.300 0.068 0.000 1.173 153 M CA -0.506 54.812 55.300 0.030 0.000 1.075 153 M CB 1.202 33.829 32.600 0.044 0.000 1.621 153 M HN 0.730 nan 8.290 nan 0.000 0.457 154 A N 3.114 125.947 122.820 0.023 0.000 2.445 154 A HA 0.278 4.651 4.320 0.089 0.000 0.242 154 A C -0.505 177.174 177.584 0.157 0.000 1.075 154 A CA -0.264 51.825 52.037 0.086 0.000 0.777 154 A CB -0.058 18.928 19.000 -0.023 0.000 1.013 154 A HN 0.738 nan 8.150 nan 0.000 0.493 155 F N 2.919 122.916 119.950 0.078 0.000 2.445 155 F HA 0.387 4.966 4.527 0.088 0.000 0.359 155 F C 0.302 176.251 175.800 0.249 0.000 1.101 155 F CA -0.010 58.048 58.000 0.097 0.000 1.177 155 F CB 0.499 39.491 39.000 -0.012 0.000 1.110 155 F HN 0.767 nan 8.300 nan 0.000 0.522 156 D N 3.744 123.993 120.400 -0.252 0.000 2.585 156 D HA 0.257 4.950 4.640 0.089 0.000 0.254 156 D C -1.561 174.663 176.300 -0.126 0.000 1.067 156 D CA -0.810 53.176 54.000 -0.024 0.000 1.090 156 D CB 1.302 42.076 40.800 -0.044 0.000 1.408 156 D HN 0.581 nan 8.370 nan 0.000 0.554 157 E N -0.215 119.945 120.200 -0.067 0.000 2.185 157 E HA 0.401 4.804 4.350 0.089 0.000 0.261 157 E C -1.129 175.428 176.600 -0.072 0.000 0.879 157 E CA -0.812 55.535 56.400 -0.088 0.000 0.756 157 E CB 1.360 30.915 29.700 -0.242 0.000 1.152 157 E HN 0.506 nan 8.360 nan 0.000 0.416 158 C N 3.224 122.510 119.300 -0.024 0.000 2.595 158 C HA 0.408 4.921 4.460 0.089 0.000 0.384 158 C C 0.154 175.150 174.990 0.010 0.000 1.289 158 C CA 0.062 59.093 59.018 0.021 0.000 2.372 158 C CB 0.223 28.042 27.740 0.133 0.000 2.593 158 C HN 0.742 nan 8.230 nan 0.000 0.639 159 T N 5.420 119.993 114.554 0.032 0.000 2.770 159 T HA 0.397 4.800 4.350 0.089 0.000 0.283 159 T C -2.499 172.242 174.700 0.068 0.000 0.988 159 T CA -0.444 61.680 62.100 0.041 0.000 0.957 159 T CB 1.152 70.055 68.868 0.058 0.000 0.930 159 T HN 0.569 nan 8.240 nan 0.000 0.443 160 P HA 0.157 nan 4.420 nan 0.000 0.268 160 P C -1.161 176.199 177.300 0.101 0.000 1.204 160 P CA -0.423 62.714 63.100 0.062 0.000 0.768 160 P CB 0.291 32.002 31.700 0.018 0.000 0.842 161 Y N 5.049 125.351 120.300 0.004 0.000 2.320 161 Y HA 0.425 5.029 4.550 0.089 0.000 0.334 161 Y C -1.793 174.109 175.900 0.003 0.000 1.055 161 Y CA -2.071 56.030 58.100 0.001 0.000 1.143 161 Y CB 0.531 38.986 38.460 -0.009 0.000 1.193 161 Y HN 0.376 nan 8.280 nan 0.000 0.477 162 P HA 0.609 nan 4.420 nan 0.000 0.278 162 P C -1.812 175.342 177.300 -0.243 0.000 1.258 162 P CA -0.596 61.994 63.100 -0.850 0.000 0.811 162 P CB 1.745 32.958 31.700 -0.812 0.000 1.063 163 A N 0.666 123.440 122.820 -0.078 0.000 2.386 163 A HA 0.636 5.010 4.320 0.089 0.000 0.311 163 A C 0.181 177.886 177.584 0.202 0.000 1.068 163 A CA -0.533 51.551 52.037 0.078 0.000 0.743 163 A CB 1.034 20.122 19.000 0.147 0.000 1.258 163 A HN 0.665 nan 8.150 nan 0.000 0.429 164 T N 0.115 114.728 114.554 0.098 0.000 2.904 164 T HA 0.432 4.835 4.350 0.089 0.000 0.290 164 T C -1.923 172.716 174.700 -0.101 0.000 1.018 164 T CA -1.275 60.843 62.100 0.030 0.000 1.075 164 T CB 0.838 69.687 68.868 -0.031 0.000 0.986 164 T HN 0.256 nan 8.240 nan 0.000 0.523 165 P HA -0.150 nan 4.420 nan 0.000 0.216 165 P C 1.893 178.993 177.300 -0.334 0.000 1.150 165 P CA 1.142 63.776 63.100 -0.776 0.000 0.843 165 P CB -0.026 31.249 31.700 -0.708 0.000 0.787 166 S N -0.865 114.716 115.700 -0.199 0.000 2.345 166 S HA -0.150 4.373 4.470 0.089 0.000 0.220 166 S C 1.957 176.511 174.600 -0.077 0.000 1.031 166 S CA 1.123 59.252 58.200 -0.119 0.000 0.996 166 S CB -0.476 62.670 63.200 -0.089 0.000 0.882 166 S HN 0.017 nan 8.310 nan 0.000 0.445 167 R N 0.643 121.112 120.500 -0.052 0.000 2.115 167 R HA 0.074 4.467 4.340 0.089 0.000 0.230 167 R C 2.591 178.889 176.300 -0.003 0.000 1.111 167 R CA 1.131 57.217 56.100 -0.024 0.000 0.976 167 R CB -0.503 29.791 30.300 -0.009 0.000 0.870 167 R HN 0.498 nan 8.270 nan 0.000 0.445 168 A N 1.372 124.213 122.820 0.035 0.000 1.930 168 A HA -0.037 4.336 4.320 0.089 0.000 0.217 168 A C 2.365 179.974 177.584 0.041 0.000 1.175 168 A CA 1.472 53.570 52.037 0.101 0.000 0.627 168 A CB -0.467 18.721 19.000 0.313 0.000 0.815 168 A HN 0.362 nan 8.150 nan 0.000 0.443 169 A N -0.475 122.336 122.820 -0.015 0.000 1.898 169 A HA -0.049 4.325 4.320 0.089 0.000 0.216 169 A C 2.440 179.999 177.584 -0.042 0.000 1.181 169 A CA 2.017 54.034 52.037 -0.032 0.000 0.620 169 A CB -0.832 18.128 19.000 -0.067 0.000 0.819 169 A HN 0.440 nan 8.150 nan 0.000 0.442 170 S N -0.503 115.165 115.700 -0.052 0.000 2.368 170 S HA -0.130 4.393 4.470 0.089 0.000 0.225 170 S C 2.318 176.858 174.600 -0.099 0.000 1.030 170 S CA 1.441 59.599 58.200 -0.069 0.000 0.999 170 S CB -0.339 62.824 63.200 -0.062 0.000 0.844 170 S HN 0.645 nan 8.310 nan 0.000 0.459 171 S N 1.007 116.655 115.700 -0.086 0.000 2.368 171 S HA -0.016 4.507 4.470 0.089 0.000 0.224 171 S C 1.957 176.479 174.600 -0.130 0.000 1.029 171 S CA 0.943 59.070 58.200 -0.122 0.000 0.988 171 S CB -0.338 62.819 63.200 -0.071 0.000 0.838 171 S HN 0.403 nan 8.310 nan 0.000 0.462 172 M N 1.417 120.977 119.600 -0.067 0.000 2.086 172 M HA -0.086 4.447 4.480 0.089 0.000 0.261 172 M C 1.740 178.000 176.300 -0.067 0.000 1.067 172 M CA 1.864 57.135 55.300 -0.047 0.000 1.116 172 M CB -1.075 31.526 32.600 0.001 0.000 1.348 172 M HN 0.351 nan 8.290 nan 0.000 0.407 173 E N -0.284 119.874 120.200 -0.071 0.000 2.110 173 E HA -0.245 4.158 4.350 0.089 0.000 0.193 173 E C 2.128 178.657 176.600 -0.120 0.000 0.988 173 E CA 1.580 57.939 56.400 -0.068 0.000 0.804 173 E CB -0.306 29.360 29.700 -0.058 0.000 0.745 173 E HN 0.531 nan 8.360 nan 0.000 0.458 174 R N 0.587 120.956 120.500 -0.219 0.000 2.075 174 R HA -0.082 4.311 4.340 0.089 0.000 0.232 174 R C 2.195 178.200 176.300 -0.493 0.000 1.126 174 R CA 1.595 57.440 56.100 -0.425 0.000 0.963 174 R CB -0.091 29.848 30.300 -0.601 0.000 0.858 174 R HN -0.029 nan 8.270 nan 0.000 0.435 175 S N 0.421 115.930 115.700 -0.318 0.000 2.399 175 S HA -0.090 4.433 4.470 0.089 0.000 0.231 175 S C 1.787 176.405 174.600 0.030 0.000 1.022 175 S CA 1.248 59.373 58.200 -0.125 0.000 0.983 175 S CB -0.040 63.110 63.200 -0.084 0.000 0.803 175 S HN 0.305 nan 8.310 nan 0.000 0.480 176 M N 0.978 120.584 119.600 0.009 0.000 2.254 176 M HA 0.073 4.606 4.480 0.089 0.000 0.265 176 M C 1.953 178.331 176.300 0.130 0.000 1.066 176 M CA 1.172 56.519 55.300 0.080 0.000 1.123 176 M CB -1.104 31.529 32.600 0.055 0.000 1.388 176 M HN 0.246 nan 8.290 nan 0.000 0.425 177 R N -1.241 119.317 120.500 0.097 0.000 2.090 177 R HA -0.148 4.245 4.340 0.089 0.000 0.228 177 R C 2.037 178.546 176.300 0.349 0.000 1.110 177 R CA 1.121 57.323 56.100 0.170 0.000 0.973 177 R CB -0.215 30.153 30.300 0.114 0.000 0.869 177 R HN 0.360 nan 8.270 nan 0.000 0.440 178 W N 0.616 121.984 121.300 0.114 0.000 2.425 178 W HA 0.086 4.799 4.660 0.088 0.000 0.277 178 W C 2.240 178.859 176.519 0.167 0.000 1.231 178 W CA 0.399 57.837 57.345 0.155 0.000 1.248 178 W CB -0.679 28.890 29.460 0.181 0.000 1.117 178 W HN 0.161 nan 8.180 nan 0.000 0.568 179 A N 0.159 123.199 122.820 0.367 0.000 1.929 179 A HA -0.171 4.202 4.320 0.089 0.000 0.216 179 A C 2.031 179.842 177.584 0.379 0.000 1.176 179 A CA 2.004 54.243 52.037 0.338 0.000 0.628 179 A CB -0.497 18.669 19.000 0.277 0.000 0.816 179 A HN 0.084 nan 8.150 nan 0.000 0.444 180 K N 0.327 120.896 120.400 0.282 0.000 2.062 180 K HA -0.030 4.343 4.320 0.089 0.000 0.205 180 K C 2.018 178.720 176.600 0.170 0.000 1.051 180 K CA 1.499 57.902 56.287 0.193 0.000 0.941 180 K CB -0.340 32.250 32.500 0.150 0.000 0.719 180 K HN 0.442 nan 8.250 nan 0.000 0.440 181 R N -0.195 120.424 120.500 0.198 0.000 2.092 181 R HA 0.002 4.395 4.340 0.089 0.000 0.231 181 R C 2.379 178.764 176.300 0.142 0.000 1.119 181 R CA 1.548 57.738 56.100 0.149 0.000 0.970 181 R CB -0.274 30.111 30.300 0.141 0.000 0.864 181 R HN 0.126 nan 8.270 nan 0.000 0.440 182 S N 0.556 116.373 115.700 0.195 0.000 2.368 182 S HA -0.149 4.374 4.470 0.089 0.000 0.225 182 S C 1.809 176.539 174.600 0.217 0.000 1.030 182 S CA 1.334 59.657 58.200 0.205 0.000 0.999 182 S CB -0.194 63.155 63.200 0.248 0.000 0.844 182 S HN 0.189 nan 8.310 nan 0.000 0.459 183 R N 2.189 122.812 120.500 0.205 0.000 2.083 183 R HA -0.100 4.293 4.340 0.089 0.000 0.237 183 R C 1.354 177.725 176.300 0.118 0.000 1.137 183 R CA 2.028 58.186 56.100 0.096 0.000 0.951 183 R CB -1.152 29.094 30.300 -0.090 0.000 0.851 183 R HN 0.223 nan 8.270 nan 0.000 0.434 184 D N 0.117 120.573 120.400 0.094 0.000 2.144 184 D HA -0.073 4.620 4.640 0.089 0.000 0.199 184 D C 1.718 178.067 176.300 0.082 0.000 0.984 184 D CA 1.752 55.796 54.000 0.074 0.000 0.834 184 D CB -0.442 40.392 40.800 0.056 0.000 0.955 184 D HN 0.396 nan 8.370 nan 0.000 0.465 185 A N 0.368 123.247 122.820 0.099 0.000 1.877 185 A HA -0.158 4.216 4.320 0.089 0.000 0.216 185 A C 2.133 179.773 177.584 0.094 0.000 1.186 185 A CA 1.015 53.096 52.037 0.073 0.000 0.620 185 A CB -1.051 17.990 19.000 0.068 0.000 0.822 185 A HN 0.255 nan 8.150 nan 0.000 0.443 186 F N 1.313 121.268 119.950 0.008 0.000 2.095 186 F HA -0.215 4.365 4.527 0.088 0.000 0.298 186 F C 1.745 177.536 175.800 -0.015 0.000 1.104 186 F CA 2.256 60.261 58.000 0.008 0.000 1.232 186 F CB -0.150 38.877 39.000 0.044 0.000 0.987 186 F HN 0.240 nan 8.300 nan 0.000 0.475 187 D N -0.384 120.138 120.400 0.204 0.000 2.178 187 D HA -0.131 4.562 4.640 0.089 0.000 0.201 187 D C 2.389 178.668 176.300 -0.035 0.000 0.980 187 D CA 1.390 55.435 54.000 0.075 0.000 0.842 187 D CB -0.403 40.457 40.800 0.100 0.000 0.948 187 D HN 0.251 nan 8.370 nan 0.000 0.472 188 S N -0.206 115.473 115.700 -0.036 0.000 2.474 188 S HA -0.054 4.470 4.470 0.089 0.000 0.235 188 S C 1.183 175.715 174.600 -0.114 0.000 0.997 188 S CA 0.166 58.331 58.200 -0.059 0.000 0.949 188 S CB 0.217 63.393 63.200 -0.040 0.000 0.766 188 S HN 0.141 nan 8.310 nan 0.000 0.517 189 R N 1.792 122.180 120.500 -0.187 0.000 2.287 189 R HA 0.212 4.605 4.340 0.089 0.000 0.327 189 R C 0.753 176.896 176.300 -0.262 0.000 1.109 189 R CA -0.172 55.768 56.100 -0.267 0.000 1.013 189 R CB 0.235 30.286 30.300 -0.414 0.000 1.126 189 R HN 0.178 nan 8.270 nan 0.000 0.503 190 K N 1.487 121.785 120.400 -0.169 0.000 2.032 190 K HA -0.307 4.066 4.320 0.089 0.000 0.218 190 K C 1.522 178.049 176.600 -0.122 0.000 1.054 190 K CA 2.107 58.321 56.287 -0.122 0.000 0.941 190 K CB 0.003 32.458 32.500 -0.074 0.000 0.720 190 K HN 0.591 nan 8.250 nan 0.000 0.449 191 E N 0.950 121.090 120.200 -0.100 0.000 2.118 191 E HA -0.289 4.114 4.350 0.089 0.000 0.195 191 E C 2.260 178.826 176.600 -0.057 0.000 0.992 191 E CA 1.429 57.808 56.400 -0.035 0.000 0.804 191 E CB 0.079 29.813 29.700 0.057 0.000 0.741 191 E HN 0.335 nan 8.360 nan 0.000 0.458 192 Q N -0.277 119.419 119.800 -0.173 0.000 2.049 192 Q HA -0.102 4.291 4.340 0.089 0.000 0.198 192 Q C 2.049 177.719 176.000 -0.550 0.000 0.971 192 Q CA 1.284 56.916 55.803 -0.286 0.000 0.833 192 Q CB -0.151 28.328 28.738 -0.430 0.000 0.896 192 Q HN 0.309 nan 8.270 nan 0.000 0.434 193 A N 0.539 122.982 122.820 -0.629 0.000 2.019 193 A HA -0.189 4.184 4.320 0.089 0.000 0.219 193 A C 1.609 179.168 177.584 -0.042 0.000 1.164 193 A CA 1.567 53.352 52.037 -0.420 0.000 0.644 193 A CB -0.312 18.561 19.000 -0.212 0.000 0.805 193 A HN 0.510 nan 8.150 nan 0.000 0.449 194 E N -0.830 119.340 120.200 -0.051 0.000 2.318 194 E HA 0.007 4.410 4.350 0.089 0.000 0.193 194 E C 0.979 177.613 176.600 0.056 0.000 0.998 194 E CA 0.459 56.871 56.400 0.021 0.000 0.859 194 E CB 0.092 29.794 29.700 0.002 0.000 0.812 194 E HN 0.576 nan 8.360 nan 0.000 0.492 195 N N -0.321 118.409 118.700 0.051 0.000 2.273 195 N HA 0.137 4.931 4.740 0.089 0.000 0.192 195 N C 0.046 175.637 175.510 0.135 0.000 1.132 195 N CA 0.165 53.262 53.050 0.079 0.000 0.887 195 N CB 1.233 39.750 38.487 0.050 0.000 1.048 195 N HN -0.042 nan 8.380 nan 0.000 0.490 196 A N 0.526 123.456 122.820 0.183 0.000 2.309 196 A HA 0.878 5.251 4.320 0.089 0.000 0.317 196 A C -0.796 177.053 177.584 0.441 0.000 1.134 196 A CA -0.455 51.760 52.037 0.298 0.000 0.866 196 A CB 1.303 20.500 19.000 0.329 0.000 1.329 196 A HN 0.100 nan 8.150 nan 0.000 0.477 197 A N -0.345 122.667 122.820 0.320 0.000 2.380 197 A HA 0.740 5.113 4.320 0.089 0.000 0.315 197 A C -1.161 176.328 177.584 -0.158 0.000 1.101 197 A CA -0.474 51.602 52.037 0.064 0.000 0.771 197 A CB 1.180 20.149 19.000 -0.051 0.000 1.287 197 A HN 0.954 nan 8.150 nan 0.000 0.436 198 L N 1.767 122.743 121.223 -0.410 0.000 2.349 198 L HA 0.601 4.994 4.340 0.089 0.000 0.278 198 L C -1.757 175.147 176.870 0.057 0.000 0.996 198 L CA -0.462 54.131 54.840 -0.412 0.000 0.825 198 L CB 1.240 42.732 42.059 -0.945 0.000 1.243 198 L HN 0.687 nan 8.230 nan 0.000 0.412 199 F N 1.906 121.685 119.950 -0.285 0.000 2.421 199 F HA 0.613 5.194 4.527 0.090 0.000 0.337 199 F C 0.939 176.347 175.800 -0.654 0.000 1.105 199 F CA -0.962 56.811 58.000 -0.379 0.000 1.049 199 F CB 1.973 40.843 39.000 -0.216 0.000 1.139 199 F HN 0.376 nan 8.300 nan 0.000 0.479 200 G N 2.847 111.003 108.800 -1.074 0.000 2.437 200 G HA2 0.657 4.670 3.960 0.089 0.000 0.319 200 G HA3 0.657 4.670 3.960 0.089 0.000 0.319 200 G C -1.061 173.513 174.900 -0.544 0.000 1.158 200 G CA -0.623 43.629 45.100 -1.413 0.000 0.899 200 G HN 0.526 nan 8.290 nan 0.000 0.502 201 I N 0.597 120.960 120.570 -0.345 0.000 2.389 201 I HA 0.242 4.465 4.170 0.089 0.000 0.288 201 I C 0.175 176.228 176.117 -0.107 0.000 0.999 201 I CA -0.554 60.640 61.300 -0.177 0.000 1.129 201 I CB 2.024 39.935 38.000 -0.149 0.000 1.288 201 I HN 0.407 nan 8.210 nan 0.000 0.444 202 Q N 5.939 125.696 119.800 -0.072 0.000 2.304 202 Q HA 0.243 4.636 4.340 0.089 0.000 0.260 202 Q C -0.858 175.116 176.000 -0.043 0.000 0.965 202 Q CA -0.196 55.585 55.803 -0.037 0.000 0.898 202 Q CB 1.149 29.868 28.738 -0.032 0.000 1.196 202 Q HN 0.538 nan 8.270 nan 0.000 0.402 203 Q N 1.155 120.945 119.800 -0.017 0.000 3.105 203 Q HA 0.558 4.951 4.340 0.089 0.000 0.280 203 Q C -0.011 176.010 176.000 0.034 0.000 1.042 203 Q CA 0.015 55.814 55.803 -0.006 0.000 0.857 203 Q CB 1.701 30.430 28.738 -0.016 0.000 1.468 203 Q HN 0.961 nan 8.270 nan 0.000 0.494 204 G N -0.210 108.628 108.800 0.063 0.000 2.164 204 G HA2 -0.180 3.833 3.960 0.089 0.000 0.154 204 G HA3 -0.180 3.833 3.960 0.089 0.000 0.154 204 G C 0.357 175.361 174.900 0.173 0.000 1.014 204 G CA 0.982 46.161 45.100 0.132 0.000 0.683 204 G HN 0.757 nan 8.290 nan 0.000 0.500 205 S N -2.169 113.589 115.700 0.096 0.000 4.054 205 S HA -0.388 4.135 4.470 0.089 0.000 0.618 205 S C 1.889 176.426 174.600 -0.106 0.000 2.026 205 S CA 3.661 61.871 58.200 0.018 0.000 4.205 205 S CB -1.211 62.030 63.200 0.069 0.000 0.233 205 S HN 2.023 nan 8.310 nan 0.000 0.612 206 V N -0.275 119.389 119.914 -0.417 0.000 3.483 206 V HA 0.556 4.730 4.120 0.089 0.000 0.301 206 V C 0.212 176.123 176.094 -0.304 0.000 1.389 206 V CA 0.175 62.278 62.300 -0.329 0.000 1.101 206 V CB -0.524 31.109 31.823 -0.316 0.000 0.971 206 V HN 0.459 nan 8.190 nan 0.000 0.434 207 F N 1.136 121.191 119.950 0.174 0.000 2.411 207 F HA 0.522 5.102 4.527 0.089 0.000 0.355 207 F C 1.587 177.411 175.800 0.040 0.000 1.117 207 F CA -0.759 57.291 58.000 0.083 0.000 1.139 207 F CB 1.306 40.325 39.000 0.031 0.000 1.120 207 F HN 0.074 nan 8.300 nan 0.000 0.493 208 E N 2.744 122.896 120.200 -0.080 0.000 2.058 208 E HA -0.271 4.133 4.350 0.089 0.000 0.194 208 E C 1.981 178.509 176.600 -0.120 0.000 0.997 208 E CA 1.811 57.956 56.400 -0.424 0.000 0.801 208 E CB 0.047 29.180 29.700 -0.945 0.000 0.746 208 E HN 0.755 nan 8.360 nan 0.000 0.450 209 N N 0.724 119.389 118.700 -0.059 0.000 2.166 209 N HA -0.197 4.596 4.740 0.089 0.000 0.186 209 N C 1.828 177.350 175.510 0.020 0.000 1.019 209 N CA 1.020 54.055 53.050 -0.025 0.000 0.856 209 N CB -0.460 38.009 38.487 -0.030 0.000 0.993 209 N HN 0.179 nan 8.380 nan 0.000 0.426 210 L N 0.988 122.257 121.223 0.075 0.000 2.072 210 L HA 0.073 4.466 4.340 0.089 0.000 0.205 210 L C 2.651 179.574 176.870 0.089 0.000 1.079 210 L CA 1.142 56.036 54.840 0.090 0.000 0.752 210 L CB -0.664 41.492 42.059 0.162 0.000 0.906 210 L HN 0.096 nan 8.230 nan 0.000 0.436 211 R N -0.740 119.834 120.500 0.124 0.000 2.096 211 R HA -0.175 4.218 4.340 0.089 0.000 0.235 211 R C 2.166 178.511 176.300 0.074 0.000 1.127 211 R CA 1.089 57.263 56.100 0.123 0.000 0.968 211 R CB -0.485 29.960 30.300 0.241 0.000 0.861 211 R HN 0.380 nan 8.270 nan 0.000 0.440 212 Q N 1.168 121.001 119.800 0.056 0.000 2.046 212 Q HA -0.132 4.261 4.340 0.089 0.000 0.200 212 Q C 1.971 177.981 176.000 0.016 0.000 0.975 212 Q CA 1.711 57.529 55.803 0.024 0.000 0.836 212 Q CB -0.063 28.676 28.738 0.002 0.000 0.896 212 Q HN 0.367 nan 8.270 nan 0.000 0.428 213 Q N -0.767 119.045 119.800 0.019 0.000 2.084 213 Q HA -0.152 4.242 4.340 0.089 0.000 0.202 213 Q C 2.223 178.239 176.000 0.026 0.000 0.978 213 Q CA 1.485 57.298 55.803 0.018 0.000 0.844 213 Q CB -0.290 28.456 28.738 0.014 0.000 0.898 213 Q HN 0.361 nan 8.270 nan 0.000 0.426 214 S N 0.206 115.924 115.700 0.031 0.000 2.356 214 S HA -0.167 4.356 4.470 0.089 0.000 0.223 214 S C 2.022 176.644 174.600 0.037 0.000 1.032 214 S CA 1.122 59.342 58.200 0.035 0.000 1.005 214 S CB -0.227 62.991 63.200 0.030 0.000 0.867 214 S HN 0.461 nan 8.310 nan 0.000 0.449 215 A N 1.458 124.286 122.820 0.014 0.000 1.908 215 A HA -0.129 4.244 4.320 0.089 0.000 0.218 215 A C 1.891 179.467 177.584 -0.012 0.000 1.181 215 A CA 1.991 54.015 52.037 -0.023 0.000 0.627 215 A CB -0.937 18.028 19.000 -0.058 0.000 0.818 215 A HN 0.567 nan 8.150 nan 0.000 0.445 216 D N 0.064 120.466 120.400 0.004 0.000 2.117 216 D HA -0.048 4.645 4.640 0.089 0.000 0.197 216 D C 2.258 178.586 176.300 0.048 0.000 0.987 216 D CA 1.564 55.572 54.000 0.014 0.000 0.829 216 D CB -0.499 40.308 40.800 0.011 0.000 0.961 216 D HN 0.423 nan 8.370 nan 0.000 0.460 217 A N 0.601 123.460 122.820 0.065 0.000 1.902 217 A HA -0.141 4.232 4.320 0.089 0.000 0.217 217 A C 2.127 179.811 177.584 0.167 0.000 1.181 217 A CA 0.935 53.029 52.037 0.095 0.000 0.623 217 A CB -0.620 18.432 19.000 0.087 0.000 0.818 217 A HN 0.131 nan 8.150 nan 0.000 0.443 218 L N -0.400 120.951 121.223 0.214 0.000 2.017 218 L HA -0.105 4.289 4.340 0.089 0.000 0.208 218 L C 2.960 180.118 176.870 0.480 0.000 1.073 218 L CA 1.976 57.071 54.840 0.425 0.000 0.745 218 L CB -1.135 41.156 42.059 0.387 0.000 0.894 218 L HN 0.402 nan 8.230 nan 0.000 0.432 219 A N -1.097 121.867 122.820 0.240 0.000 1.930 219 A HA -0.215 4.158 4.320 0.089 0.000 0.217 219 A C 2.261 179.916 177.584 0.118 0.000 1.175 219 A CA 1.565 53.691 52.037 0.148 0.000 0.627 219 A CB -0.463 18.525 19.000 -0.020 0.000 0.815 219 A HN 0.421 nan 8.150 nan 0.000 0.443 220 E N 0.555 120.812 120.200 0.094 0.000 2.051 220 E HA -0.155 4.248 4.350 0.089 0.000 0.192 220 E C 1.672 178.291 176.600 0.031 0.000 0.991 220 E CA 1.677 58.110 56.400 0.055 0.000 0.799 220 E CB -0.415 29.316 29.700 0.052 0.000 0.748 220 E HN 0.633 nan 8.360 nan 0.000 0.449 221 I N -0.252 120.342 120.570 0.040 0.000 2.202 221 I HA -0.010 4.213 4.170 0.089 0.000 0.242 221 I C 1.017 176.991 176.117 -0.238 0.000 1.091 221 I CA 0.866 62.113 61.300 -0.088 0.000 1.368 221 I CB -0.483 37.472 38.000 -0.075 0.000 1.058 221 I HN 0.334 nan 8.210 nan 0.000 0.410 222 G N 0.913 109.609 108.800 -0.174 0.000 3.322 222 G HA2 -0.162 3.851 3.960 0.089 0.000 0.686 222 G HA3 -0.162 3.851 3.960 0.089 0.000 0.686 222 G C -0.846 173.715 174.900 -0.565 0.000 1.015 222 G CA -0.837 44.166 45.100 -0.162 0.000 0.826 222 G HN 0.074 nan 8.290 nan 0.000 0.538 223 F N 0.525 120.387 119.950 -0.147 0.000 2.650 223 F HA 0.544 5.124 4.527 0.089 0.000 0.320 223 F C 0.997 176.491 175.800 -0.509 0.000 1.091 223 F CA -0.968 56.762 58.000 -0.450 0.000 0.962 223 F CB 1.573 40.102 39.000 -0.786 0.000 1.363 223 F HN 0.335 nan 8.300 nan 0.000 0.482 224 D N 0.310 120.478 120.400 -0.388 0.000 2.277 224 D HA 0.190 4.883 4.640 0.089 0.000 0.208 224 D C 0.638 176.461 176.300 -0.795 0.000 0.962 224 D CA 0.903 54.528 54.000 -0.625 0.000 0.865 224 D CB 0.391 40.590 40.800 -1.003 0.000 0.939 224 D HN 0.591 nan 8.370 nan 0.000 0.510 225 G N -0.851 107.189 108.800 -1.266 0.000 2.677 225 G HA2 0.487 4.500 3.960 0.089 0.000 0.291 225 G HA3 0.487 4.500 3.960 0.089 0.000 0.291 225 G C -2.029 171.972 174.900 -1.499 0.000 1.435 225 G CA -0.715 43.295 45.100 -1.817 0.000 0.826 225 G HN -0.072 nan 8.290 nan 0.000 0.491 226 Y N 0.024 119.969 120.300 -0.593 0.000 2.346 226 Y HA 0.663 5.266 4.550 0.089 0.000 0.332 226 Y C 0.539 176.366 175.900 -0.121 0.000 0.985 226 Y CA -0.650 57.287 58.100 -0.272 0.000 1.112 226 Y CB 2.249 40.615 38.460 -0.156 0.000 1.170 226 Y HN 0.812 nan 8.280 nan 0.000 0.447 227 A N 2.272 125.097 122.820 0.008 0.000 2.295 227 A HA 0.760 5.133 4.320 0.089 0.000 0.318 227 A C -0.904 176.607 177.584 -0.121 0.000 1.134 227 A CA -0.681 51.319 52.037 -0.063 0.000 0.827 227 A CB 0.747 19.636 19.000 -0.184 0.000 1.136 227 A HN 0.531 nan 8.150 nan 0.000 0.493 228 V N 2.529 122.337 119.914 -0.175 0.000 2.294 228 V HA 0.514 4.687 4.120 0.089 0.000 0.272 228 V C 0.952 176.931 176.094 -0.191 0.000 1.027 228 V CA 0.125 62.334 62.300 -0.151 0.000 0.823 228 V CB 0.557 32.299 31.823 -0.134 0.000 1.030 228 V HN 1.100 nan 8.190 nan 0.000 0.457 229 G N 2.433 111.135 108.800 -0.163 0.000 2.511 229 G HA2 0.555 4.569 3.960 0.089 0.000 0.316 229 G HA3 0.555 4.569 3.960 0.089 0.000 0.316 229 G C 0.893 175.725 174.900 -0.112 0.000 1.210 229 G CA 0.049 45.047 45.100 -0.171 0.000 0.969 229 G HN 1.476 nan 8.290 nan 0.000 0.492 230 G N -1.664 107.078 108.800 -0.096 0.000 2.159 230 G HA2 -0.223 3.790 3.960 0.089 0.000 0.256 230 G HA3 -0.223 3.790 3.960 0.089 0.000 0.256 230 G C 0.309 175.175 174.900 -0.055 0.000 0.977 230 G CA 0.635 45.711 45.100 -0.040 0.000 0.652 230 G HN 0.602 nan 8.290 nan 0.000 0.531 231 L N -1.042 120.124 121.223 -0.094 0.000 2.335 231 L HA 0.689 5.082 4.340 0.089 0.000 0.268 231 L C 1.639 178.452 176.870 -0.096 0.000 1.016 231 L CA -0.525 54.251 54.840 -0.107 0.000 0.805 231 L CB 1.494 43.492 42.059 -0.101 0.000 1.311 231 L HN 1.206 nan 8.230 nan 0.000 0.456 232 A N 0.640 123.395 122.820 -0.107 0.000 2.791 232 A HA -0.130 4.243 4.320 0.089 0.000 0.292 232 A C 0.350 177.906 177.584 -0.047 0.000 1.487 232 A CA 0.813 52.806 52.037 -0.073 0.000 0.760 232 A CB -2.256 16.728 19.000 -0.027 0.000 1.031 232 A HN 0.897 nan 8.150 nan 0.000 0.503 233 V N -4.305 115.559 119.914 -0.084 0.000 3.085 233 V HA 0.685 4.858 4.120 0.089 0.000 0.345 233 V C 1.347 177.419 176.094 -0.038 0.000 1.397 233 V CA 0.574 62.869 62.300 -0.009 0.000 1.165 233 V CB -0.261 31.597 31.823 0.059 0.000 1.153 233 V HN 2.401 nan 8.190 nan 0.000 0.495 234 G N 1.509 110.233 108.800 -0.128 0.000 2.175 234 G HA2 -0.214 3.800 3.960 0.089 0.000 0.182 234 G HA3 -0.214 3.800 3.960 0.089 0.000 0.182 234 G C 0.730 175.445 174.900 -0.309 0.000 1.003 234 G CA 0.319 45.359 45.100 -0.099 0.000 0.666 234 G HN 0.704 nan 8.290 nan 0.000 0.506 235 E N 1.266 121.058 120.200 -0.681 0.000 2.371 235 E HA 0.394 4.797 4.350 0.089 0.000 0.194 235 E C 1.203 177.605 176.600 -0.330 0.000 1.012 235 E CA 1.348 57.242 56.400 -0.843 0.000 0.860 235 E CB -0.065 28.981 29.700 -1.090 0.000 0.811 235 E HN 2.015 nan 8.360 nan 0.000 0.502 236 G N 1.575 110.227 108.800 -0.246 0.000 2.692 236 G HA2 -0.288 3.725 3.960 0.089 0.000 0.686 236 G HA3 -0.288 3.725 3.960 0.089 0.000 0.686 236 G C 0.126 174.884 174.900 -0.237 0.000 1.243 236 G CA 0.050 45.041 45.100 -0.181 0.000 0.782 236 G HN 0.198 nan 8.290 nan 0.000 0.625 237 Q N -0.214 119.416 119.800 -0.282 0.000 2.050 237 Q HA -0.156 4.237 4.340 0.089 0.000 0.202 237 Q C 2.073 177.753 176.000 -0.533 0.000 0.980 237 Q CA 2.460 57.952 55.803 -0.520 0.000 0.840 237 Q CB -0.136 28.262 28.738 -0.566 0.000 0.898 237 Q HN 0.680 nan 8.270 nan 0.000 0.424 238 D N 0.135 120.367 120.400 -0.280 0.000 2.116 238 D HA -0.202 4.491 4.640 0.089 0.000 0.193 238 D C 1.737 177.998 176.300 -0.065 0.000 0.998 238 D CA 1.612 55.540 54.000 -0.121 0.000 0.836 238 D CB -0.149 40.615 40.800 -0.060 0.000 0.951 238 D HN 0.294 nan 8.370 nan 0.000 0.449 239 E N 0.015 120.156 120.200 -0.098 0.000 2.072 239 E HA -0.121 4.282 4.350 0.089 0.000 0.191 239 E C 2.015 178.558 176.600 -0.095 0.000 0.985 239 E CA 0.730 57.084 56.400 -0.076 0.000 0.801 239 E CB -0.245 29.395 29.700 -0.099 0.000 0.750 239 E HN 0.273 nan 8.360 nan 0.000 0.452 240 M N -0.706 118.807 119.600 -0.146 0.000 2.080 240 M HA -0.170 4.363 4.480 0.089 0.000 0.260 240 M C 1.395 177.730 176.300 0.058 0.000 1.068 240 M CA 1.565 56.804 55.300 -0.102 0.000 1.109 240 M CB -0.173 32.343 32.600 -0.141 0.000 1.342 240 M HN 0.127 nan 8.290 nan 0.000 0.405 241 F N 0.420 120.322 119.950 -0.080 0.000 2.134 241 F HA -0.136 4.444 4.527 0.088 0.000 0.299 241 F C 2.690 178.422 175.800 -0.114 0.000 1.097 241 F CA 1.431 59.391 58.000 -0.067 0.000 1.264 241 F CB -1.337 37.649 39.000 -0.023 0.000 1.001 241 F HN 0.277 nan 8.300 nan 0.000 0.479 242 R N 0.274 120.828 120.500 0.089 0.000 2.081 242 R HA -0.130 4.263 4.340 0.089 0.000 0.235 242 R C 2.107 178.248 176.300 -0.265 0.000 1.131 242 R CA 1.508 57.605 56.100 -0.004 0.000 0.960 242 R CB -0.337 29.993 30.300 0.049 0.000 0.856 242 R HN 0.139 nan 8.270 nan 0.000 0.436 243 V N 1.167 120.866 119.914 -0.359 0.000 2.427 243 V HA -0.209 3.965 4.120 0.089 0.000 0.248 243 V C 2.308 177.896 176.094 -0.844 0.000 1.051 243 V CA 1.418 63.232 62.300 -0.810 0.000 1.048 243 V CB -0.327 31.271 31.823 -0.375 0.000 0.666 243 V HN 0.331 nan 8.190 nan 0.000 0.456 244 L N -0.259 120.741 121.223 -0.372 0.000 2.131 244 L HA -0.168 4.225 4.340 0.089 0.000 0.210 244 L C 2.388 179.108 176.870 -0.249 0.000 1.092 244 L CA 1.324 56.019 54.840 -0.242 0.000 0.759 244 L CB -0.741 41.278 42.059 -0.067 0.000 0.903 244 L HN 0.333 nan 8.230 nan 0.000 0.435 245 D N 0.435 120.690 120.400 -0.241 0.000 2.116 245 D HA -0.230 4.463 4.640 0.089 0.000 0.193 245 D C 1.872 178.143 176.300 -0.048 0.000 0.998 245 D CA 1.839 55.771 54.000 -0.114 0.000 0.836 245 D CB -0.172 40.607 40.800 -0.034 0.000 0.951 245 D HN 0.492 nan 8.370 nan 0.000 0.449 246 F N -0.593 119.357 119.950 -0.001 0.000 2.656 246 F HA 0.358 4.939 4.527 0.089 0.000 0.291 246 F C 2.117 177.900 175.800 -0.028 0.000 1.122 246 F CA -0.079 57.915 58.000 -0.010 0.000 1.427 246 F CB -0.480 38.520 39.000 -0.000 0.000 1.125 246 F HN -0.253 nan 8.300 nan 0.000 0.583 247 S N 1.096 116.737 115.700 -0.099 0.000 2.362 247 S HA -0.060 4.463 4.470 0.089 0.000 0.221 247 S C 2.180 176.726 174.600 -0.089 0.000 1.032 247 S CA 1.209 59.393 58.200 -0.026 0.000 0.973 247 S CB -0.521 62.590 63.200 -0.148 0.000 0.849 247 S HN 0.255 nan 8.310 nan 0.000 0.465 248 V N 2.799 122.630 119.914 -0.138 0.000 2.343 248 V HA -0.088 4.085 4.120 0.089 0.000 0.247 248 V C -0.899 175.076 176.094 -0.198 0.000 1.051 248 V CA 1.606 63.781 62.300 -0.209 0.000 1.036 248 V CB -1.857 29.879 31.823 -0.145 0.000 0.654 248 V HN 0.322 nan 8.190 nan 0.000 0.451 249 P HA -0.106 nan 4.420 nan 0.000 0.225 249 P C 1.726 178.993 177.300 -0.054 0.000 1.148 249 P CA 1.354 64.432 63.100 -0.036 0.000 0.779 249 P CB -0.111 31.597 31.700 0.014 0.000 0.780 250 M N -1.978 117.581 119.600 -0.068 0.000 2.419 250 M HA -0.006 4.527 4.480 0.089 0.000 0.264 250 M C 0.707 176.914 176.300 -0.155 0.000 1.082 250 M CA 0.790 56.047 55.300 -0.072 0.000 1.119 250 M CB -0.418 32.164 32.600 -0.029 0.000 1.398 250 M HN -0.109 nan 8.290 nan 0.000 0.453 251 L N 0.553 121.624 121.223 -0.253 0.000 2.418 251 L HA 0.260 4.653 4.340 0.089 0.000 0.265 251 L C -2.096 174.605 176.870 -0.283 0.000 1.143 251 L CA -2.177 52.426 54.840 -0.395 0.000 0.809 251 L CB -0.340 41.393 42.059 -0.545 0.000 1.124 251 L HN -0.254 nan 8.230 nan 0.000 0.456 252 P HA -0.042 nan 4.420 nan 0.000 0.263 252 P C -0.086 177.295 177.300 0.136 0.000 1.195 252 P CA 0.252 63.284 63.100 -0.113 0.000 0.762 252 P CB 0.565 32.170 31.700 -0.160 0.000 0.799 253 D N 2.783 123.267 120.400 0.139 0.000 2.178 253 D HA -0.188 4.505 4.640 0.089 0.000 0.202 253 D C 1.058 177.471 176.300 0.188 0.000 0.974 253 D CA 1.134 55.258 54.000 0.207 0.000 0.841 253 D CB -0.023 40.853 40.800 0.126 0.000 0.953 253 D HN 0.379 nan 8.370 nan 0.000 0.478 254 D N -0.897 119.609 120.400 0.176 0.000 2.324 254 D HA 0.008 4.701 4.640 0.089 0.000 0.235 254 D C -0.063 176.463 176.300 0.376 0.000 1.095 254 D CA 0.209 54.340 54.000 0.219 0.000 0.871 254 D CB 0.020 40.909 40.800 0.149 0.000 0.906 254 D HN 0.018 nan 8.370 nan 0.000 0.522 255 K N 0.297 120.873 120.400 0.293 0.000 2.328 255 K HA 0.542 4.915 4.320 0.089 0.000 0.246 255 K C -2.738 173.697 176.600 -0.275 0.000 0.955 255 K CA -2.463 53.926 56.287 0.171 0.000 0.817 255 K CB 1.939 34.608 32.500 0.282 0.000 1.208 255 K HN -0.200 nan 8.250 nan 0.000 0.432 256 P HA 0.039 nan 4.420 nan 0.000 0.268 256 P C -1.086 176.056 177.300 -0.265 0.000 1.205 256 P CA 0.120 62.724 63.100 -0.827 0.000 0.771 256 P CB 0.409 31.736 31.700 -0.622 0.000 0.858 257 H N 1.949 120.932 119.070 -0.144 0.000 2.551 257 H HA 0.291 4.900 4.556 0.089 0.000 0.321 257 H C -0.893 174.427 175.328 -0.013 0.000 1.028 257 H CA -0.403 55.614 56.048 -0.052 0.000 1.215 257 H CB 0.264 29.998 29.762 -0.046 0.000 1.414 257 H HN 0.373 nan 8.280 nan 0.000 0.480 258 Y N 4.359 124.659 120.300 0.000 0.000 2.334 258 Y HA 0.338 4.941 4.550 0.089 0.000 0.336 258 Y C -1.401 174.419 175.900 -0.134 0.000 0.960 258 Y CA -1.640 56.414 58.100 -0.077 0.000 1.164 258 Y CB 0.744 39.258 38.460 0.090 0.000 1.155 258 Y HN 0.476 nan 8.280 nan 0.000 0.478 259 L N 7.811 128.935 121.223 -0.164 0.000 2.255 259 L HA 0.455 4.848 4.340 0.089 0.000 0.289 259 L C -0.670 176.021 176.870 -0.298 0.000 1.046 259 L CA -0.352 54.336 54.840 -0.253 0.000 0.816 259 L CB 0.316 42.289 42.059 -0.144 0.000 1.197 259 L HN 0.700 nan 8.230 nan 0.000 0.427 260 M N 4.858 124.131 119.600 -0.544 0.000 2.217 260 M HA 0.304 4.837 4.480 0.089 0.000 0.354 260 M C 1.313 177.482 176.300 -0.218 0.000 1.225 260 M CA 0.418 55.416 55.300 -0.504 0.000 1.137 260 M CB 0.548 32.770 32.600 -0.630 0.000 1.576 260 M HN 0.858 nan 8.290 nan 0.000 0.461 261 G N 2.386 111.122 108.800 -0.106 0.000 2.273 261 G HA2 -0.164 3.849 3.960 0.089 0.000 0.280 261 G HA3 -0.164 3.849 3.960 0.089 0.000 0.280 261 G C -0.462 174.473 174.900 0.058 0.000 1.047 261 G CA -0.236 44.837 45.100 -0.045 0.000 0.869 261 G HN 0.594 nan 8.290 nan 0.000 0.502 262 V N -0.475 119.542 119.914 0.172 0.000 2.444 262 V HA 0.771 4.945 4.120 0.089 0.000 0.294 262 V C 0.961 177.269 176.094 0.357 0.000 1.022 262 V CA 0.439 62.890 62.300 0.251 0.000 0.850 262 V CB 1.501 33.511 31.823 0.312 0.000 0.992 262 V HN 0.754 nan 8.190 nan 0.000 0.426 263 G N 3.735 112.700 108.800 0.275 0.000 3.430 263 G HA2 0.116 4.129 3.960 0.089 0.000 0.222 263 G HA3 0.116 4.129 3.960 0.089 0.000 0.222 263 G C 0.365 175.391 174.900 0.211 0.000 1.102 263 G CA -0.311 44.980 45.100 0.318 0.000 0.927 263 G HN 0.509 nan 8.290 nan 0.000 0.597 264 K N 1.325 121.818 120.400 0.156 0.000 2.451 264 K HA 0.168 4.542 4.320 0.089 0.000 0.280 264 K C -1.552 175.027 176.600 -0.035 0.000 1.020 264 K CA -1.341 55.021 56.287 0.125 0.000 1.008 264 K CB 1.668 34.280 32.500 0.187 0.000 0.917 264 K HN -0.123 nan 8.250 nan 0.000 0.478 265 P HA -0.275 nan 4.420 nan 0.000 0.218 265 P C 0.517 177.684 177.300 -0.223 0.000 1.154 265 P CA 1.526 64.365 63.100 -0.434 0.000 0.872 265 P CB 0.122 31.529 31.700 -0.488 0.000 0.790 266 D N -1.324 119.107 120.400 0.052 0.000 2.178 266 D HA -0.162 4.531 4.640 0.089 0.000 0.202 266 D C 1.139 177.614 176.300 0.292 0.000 0.974 266 D CA 1.049 55.234 54.000 0.309 0.000 0.841 266 D CB -0.876 40.299 40.800 0.625 0.000 0.953 266 D HN 0.161 nan 8.370 nan 0.000 0.478 267 D N 0.987 121.514 120.400 0.212 0.000 2.149 267 D HA -0.004 4.690 4.640 0.089 0.000 0.201 267 D C 2.436 178.890 176.300 0.257 0.000 0.972 267 D CA 0.298 54.475 54.000 0.295 0.000 0.835 267 D CB -0.094 40.814 40.800 0.180 0.000 0.966 267 D HN 0.329 nan 8.370 nan 0.000 0.476 268 I N 0.569 121.113 120.570 -0.043 0.000 2.142 268 I HA -0.241 3.982 4.170 0.089 0.000 0.240 268 I C 2.430 178.460 176.117 -0.144 0.000 1.078 268 I CA 0.717 61.761 61.300 -0.426 0.000 1.343 268 I CB -0.281 37.285 38.000 -0.723 0.000 1.046 268 I HN -0.113 nan 8.210 nan 0.000 0.405 269 V N 1.176 121.039 119.914 -0.084 0.000 2.287 269 V HA -0.261 3.912 4.120 0.089 0.000 0.248 269 V C 2.591 178.771 176.094 0.145 0.000 1.053 269 V CA 2.319 64.659 62.300 0.065 0.000 1.027 269 V CB -1.511 30.266 31.823 -0.077 0.000 0.646 269 V HN 0.605 nan 8.190 nan 0.000 0.447 270 G N -0.716 108.148 108.800 0.107 0.000 2.422 270 G HA2 -0.162 3.851 3.960 0.089 0.000 0.218 270 G HA3 -0.162 3.851 3.960 0.089 0.000 0.218 270 G C 1.732 176.457 174.900 -0.291 0.000 1.146 270 G CA 0.992 45.946 45.100 -0.243 0.000 0.769 270 G HN 0.623 nan 8.290 nan 0.000 0.547 271 A N 0.103 122.977 122.820 0.088 0.000 1.930 271 A HA 0.145 4.519 4.320 0.089 0.000 0.217 271 A C 2.565 180.313 177.584 0.272 0.000 1.175 271 A CA 1.605 53.786 52.037 0.240 0.000 0.627 271 A CB -0.484 18.870 19.000 0.589 0.000 0.815 271 A HN 0.230 nan 8.150 nan 0.000 0.443 272 V N 0.344 120.478 119.914 0.366 0.000 2.427 272 V HA -0.249 3.925 4.120 0.089 0.000 0.248 272 V C 2.244 178.492 176.094 0.257 0.000 1.051 272 V CA 2.150 64.630 62.300 0.300 0.000 1.048 272 V CB -0.846 31.109 31.823 0.220 0.000 0.666 272 V HN 0.639 nan 8.190 nan 0.000 0.456 273 E N -0.146 120.248 120.200 0.323 0.000 2.333 273 E HA -0.170 4.233 4.350 0.089 0.000 0.198 273 E C 1.988 178.646 176.600 0.098 0.000 1.007 273 E CA 0.710 57.272 56.400 0.270 0.000 0.845 273 E CB -0.086 29.665 29.700 0.085 0.000 0.766 273 E HN 0.543 nan 8.360 nan 0.000 0.507 274 R N -0.878 119.648 120.500 0.043 0.000 2.393 274 R HA 0.140 4.533 4.340 0.089 0.000 0.244 274 R C 0.776 177.109 176.300 0.055 0.000 0.920 274 R CA 0.441 56.544 56.100 0.005 0.000 1.076 274 R CB 1.076 31.329 30.300 -0.078 0.000 1.119 274 R HN 0.186 nan 8.270 nan 0.000 0.524 275 G N 0.723 109.588 108.800 0.108 0.000 2.148 275 G HA2 -0.178 3.835 3.960 0.089 0.000 0.203 275 G HA3 -0.178 3.835 3.960 0.089 0.000 0.203 275 G C -0.012 175.011 174.900 0.204 0.000 0.993 275 G CA -0.656 44.542 45.100 0.165 0.000 0.661 275 G HN 0.078 nan 8.290 nan 0.000 0.518 276 I N 1.568 122.215 120.570 0.128 0.000 2.428 276 I HA 0.319 4.543 4.170 0.089 0.000 0.289 276 I C 0.477 176.588 176.117 -0.010 0.000 1.019 276 I CA -0.257 61.055 61.300 0.021 0.000 1.351 276 I CB 1.236 39.150 38.000 -0.143 0.000 1.412 276 I HN 0.046 nan 8.210 nan 0.000 0.513 277 D N 4.915 125.266 120.400 -0.081 0.000 2.423 277 D HA 0.194 4.888 4.640 0.089 0.000 0.212 277 D C 0.292 176.556 176.300 -0.060 0.000 1.060 277 D CA 0.725 54.705 54.000 -0.034 0.000 0.872 277 D CB 1.030 41.788 40.800 -0.070 0.000 1.012 277 D HN 0.397 nan 8.370 nan 0.000 0.503 278 M N 0.197 119.656 119.600 -0.236 0.000 2.457 278 M HA 0.438 4.972 4.480 0.089 0.000 0.300 278 M C -1.464 174.621 176.300 -0.358 0.000 1.141 278 M CA -0.565 54.626 55.300 -0.181 0.000 0.901 278 M CB 2.921 35.400 32.600 -0.201 0.000 1.687 278 M HN -0.303 nan 8.290 nan 0.000 0.449 279 F N 0.177 120.193 119.950 0.109 0.000 2.626 279 F HA 0.660 5.239 4.527 0.088 0.000 0.311 279 F C -0.710 175.014 175.800 -0.126 0.000 1.088 279 F CA -0.779 57.320 58.000 0.165 0.000 0.949 279 F CB 1.942 41.125 39.000 0.306 0.000 1.322 279 F HN 0.558 nan 8.300 nan 0.000 0.461 280 D N 0.174 120.651 120.400 0.129 0.000 2.717 280 D HA 0.527 5.220 4.640 0.089 0.000 0.223 280 D C -1.746 174.555 176.300 0.001 0.000 1.240 280 D CA -0.271 53.591 54.000 -0.231 0.000 0.801 280 D CB 1.982 42.723 40.800 -0.097 0.000 1.556 280 D HN 0.748 nan 8.370 nan 0.000 0.462 281 C N 1.419 120.702 119.300 -0.029 0.000 3.249 281 C HA 0.311 4.825 4.460 0.089 0.000 0.358 281 C C 0.826 175.872 174.990 0.093 0.000 1.187 281 C CA -0.159 58.931 59.018 0.120 0.000 1.170 281 C CB 0.990 28.882 27.740 0.253 0.000 1.478 281 C HN 0.641 nan 8.230 nan 0.000 0.508 282 V N 2.558 122.507 119.914 0.059 0.000 3.541 282 V HA 0.127 4.300 4.120 0.089 0.000 0.267 282 V C 1.700 177.819 176.094 0.042 0.000 1.213 282 V CA 1.455 63.773 62.300 0.030 0.000 1.149 282 V CB -0.639 31.195 31.823 0.018 0.000 0.822 282 V HN 0.874 nan 8.190 nan 0.000 0.462 283 L N 2.389 123.655 121.223 0.073 0.000 2.010 283 L HA -0.079 4.314 4.340 0.089 0.000 0.219 283 L C 0.362 177.306 176.870 0.123 0.000 1.077 283 L CA 3.174 58.085 54.840 0.118 0.000 0.773 283 L CB -1.693 40.474 42.059 0.180 0.000 0.892 283 L HN 0.313 nan 8.230 nan 0.000 0.436 284 P HA -0.158 nan 4.420 nan 0.000 0.215 284 P C 1.439 178.763 177.300 0.041 0.000 1.153 284 P CA 2.586 65.634 63.100 -0.087 0.000 0.853 284 P CB -0.380 30.898 31.700 -0.704 0.000 0.788 285 T N -2.086 112.466 114.554 -0.003 0.000 2.770 285 T HA -0.031 4.372 4.350 0.089 0.000 0.258 285 T C 2.179 176.887 174.700 0.014 0.000 1.039 285 T CA 0.526 62.629 62.100 0.005 0.000 1.143 285 T CB -0.736 68.121 68.868 -0.018 0.000 0.866 285 T HN 0.005 nan 8.240 nan 0.000 0.428 286 R N 1.477 121.989 120.500 0.020 0.000 2.082 286 R HA -0.131 4.262 4.340 0.089 0.000 0.234 286 R C 2.905 179.216 176.300 0.019 0.000 1.136 286 R CA 2.098 58.209 56.100 0.018 0.000 0.935 286 R CB -0.597 29.720 30.300 0.029 0.000 0.842 286 R HN 0.586 nan 8.270 nan 0.000 0.430 287 S N -0.778 114.950 115.700 0.047 0.000 2.447 287 S HA -0.044 4.479 4.470 0.089 0.000 0.233 287 S C 2.009 176.598 174.600 -0.018 0.000 1.006 287 S CA 0.952 59.162 58.200 0.016 0.000 0.957 287 S CB -0.300 62.922 63.200 0.036 0.000 0.773 287 S HN 0.528 nan 8.310 nan 0.000 0.507 288 G N 2.238 111.050 108.800 0.019 0.000 2.433 288 G HA2 -0.150 3.863 3.960 0.089 0.000 0.216 288 G HA3 -0.150 3.863 3.960 0.089 0.000 0.216 288 G C 1.715 176.596 174.900 -0.033 0.000 1.186 288 G CA 0.452 45.555 45.100 0.005 0.000 0.779 288 G HN 0.579 nan 8.290 nan 0.000 0.543 289 R N 0.006 120.489 120.500 -0.030 0.000 2.189 289 R HA -0.006 4.387 4.340 0.089 0.000 0.223 289 R C 2.077 178.343 176.300 -0.057 0.000 1.092 289 R CA 1.065 57.137 56.100 -0.047 0.000 0.989 289 R CB -0.243 30.035 30.300 -0.038 0.000 0.876 289 R HN 0.393 nan 8.270 nan 0.000 0.457 290 N N -0.342 118.328 118.700 -0.050 0.000 2.463 290 N HA -0.034 4.759 4.740 0.089 0.000 0.181 290 N C 0.793 176.260 175.510 -0.073 0.000 1.078 290 N CA 0.976 53.994 53.050 -0.054 0.000 0.902 290 N CB 0.624 39.088 38.487 -0.038 0.000 0.970 290 N HN 0.272 nan 8.380 nan 0.000 0.451 291 G N -0.331 108.416 108.800 -0.089 0.000 2.184 291 G HA2 -0.257 3.756 3.960 0.089 0.000 0.206 291 G HA3 -0.257 3.756 3.960 0.089 0.000 0.206 291 G C -0.199 174.619 174.900 -0.137 0.000 0.995 291 G CA 0.027 45.063 45.100 -0.107 0.000 0.651 291 G HN 0.522 nan 8.290 nan 0.000 0.511 292 Q N 0.660 120.363 119.800 -0.161 0.000 2.296 292 Q HA 0.685 5.078 4.340 0.089 0.000 0.257 292 Q C -0.005 175.782 176.000 -0.354 0.000 0.942 292 Q CA 0.163 55.804 55.803 -0.270 0.000 0.939 292 Q CB 0.943 29.499 28.738 -0.303 0.000 1.198 292 Q HN 0.837 nan 8.270 nan 0.000 0.429 293 A N 4.506 127.093 122.820 -0.389 0.000 2.318 293 A HA 0.604 4.977 4.320 0.089 0.000 0.324 293 A C -1.280 176.022 177.584 -0.470 0.000 1.170 293 A CA -0.612 51.239 52.037 -0.310 0.000 0.810 293 A CB 0.526 19.361 19.000 -0.275 0.000 1.198 293 A HN 0.744 nan 8.150 nan 0.000 0.484 294 F N 1.583 121.398 119.950 -0.224 0.000 2.399 294 F HA 0.546 5.124 4.527 0.085 0.000 0.342 294 F C 1.343 176.604 175.800 -0.899 0.000 1.106 294 F CA 0.634 58.263 58.000 -0.620 0.000 1.196 294 F CB 1.861 40.323 39.000 -0.896 0.000 1.163 294 F HN 0.663 nan 8.300 nan 0.000 0.547 295 T N -1.773 112.385 114.554 -0.660 0.000 2.865 295 T HA 0.265 4.668 4.350 0.089 0.000 0.294 295 T C 0.016 174.593 174.700 -0.206 0.000 1.119 295 T CA -0.891 60.944 62.100 -0.442 0.000 1.007 295 T CB 0.781 69.546 68.868 -0.171 0.000 1.225 295 T HN 0.583 nan 8.240 nan 0.000 0.515 296 W N 0.233 121.729 121.300 0.326 0.000 2.699 296 W HA 0.167 4.879 4.660 0.087 0.000 0.249 296 W C 1.170 177.767 176.519 0.129 0.000 1.280 296 W CA 0.030 57.608 57.345 0.389 0.000 1.345 296 W CB 0.152 29.797 29.460 0.308 0.000 1.128 296 W HN 0.660 nan 8.180 nan 0.000 0.642 297 D N -0.329 120.144 120.400 0.123 0.000 2.342 297 D HA 0.257 4.950 4.640 0.089 0.000 0.221 297 D C 1.082 177.186 176.300 -0.326 0.000 1.101 297 D CA 0.864 54.828 54.000 -0.059 0.000 0.837 297 D CB 0.211 41.005 40.800 -0.010 0.000 0.938 297 D HN 0.104 nan 8.370 nan 0.000 0.508 298 G N 2.471 110.883 108.800 -0.647 0.000 2.612 298 G HA2 -0.150 3.863 3.960 0.089 0.000 0.686 298 G HA3 -0.150 3.863 3.960 0.089 0.000 0.686 298 G C -2.999 171.546 174.900 -0.592 0.000 1.274 298 G CA -1.123 43.291 45.100 -1.143 0.000 0.849 298 G HN -0.124 nan 8.290 nan 0.000 0.595 299 P HA 0.578 nan 4.420 nan 0.000 0.274 299 P C 0.112 177.245 177.300 -0.278 0.000 1.237 299 P CA -0.117 62.749 63.100 -0.390 0.000 0.793 299 P CB 0.968 32.427 31.700 -0.402 0.000 0.977 300 I N -2.032 118.375 120.570 -0.272 0.000 2.865 300 I HA 0.536 4.760 4.170 0.089 0.000 0.302 300 I C -0.787 175.242 176.117 -0.146 0.000 1.140 300 I CA -1.124 60.098 61.300 -0.130 0.000 1.021 300 I CB 2.496 40.427 38.000 -0.115 0.000 1.233 300 I HN 0.098 nan 8.210 nan 0.000 0.427 301 N N 3.754 122.459 118.700 0.008 0.000 2.457 301 N HA 0.241 5.034 4.740 0.089 0.000 0.250 301 N C 0.353 175.918 175.510 0.090 0.000 0.982 301 N CA -0.379 52.665 53.050 -0.009 0.000 0.941 301 N CB 1.692 40.186 38.487 0.012 0.000 1.120 301 N HN 0.854 nan 8.380 nan 0.000 0.505 302 I N 4.391 124.905 120.570 -0.094 0.000 2.657 302 I HA -0.118 4.105 4.170 0.089 0.000 0.261 302 I C 1.966 178.220 176.117 0.227 0.000 1.212 302 I CA 1.054 62.294 61.300 -0.100 0.000 1.453 302 I CB 0.029 37.901 38.000 -0.214 0.000 1.092 302 I HN 0.503 nan 8.210 nan 0.000 0.452 303 R N 0.132 120.703 120.500 0.119 0.000 2.235 303 R HA -0.039 4.354 4.340 0.089 0.000 0.213 303 R C 1.010 177.446 176.300 0.226 0.000 1.059 303 R CA 0.030 56.158 56.100 0.048 0.000 0.997 303 R CB -0.590 29.685 30.300 -0.041 0.000 0.884 303 R HN 0.384 nan 8.270 nan 0.000 0.462 304 N N 1.199 120.085 118.700 0.310 0.000 2.412 304 N HA -0.069 4.724 4.740 0.089 0.000 0.254 304 N C 0.787 176.427 175.510 0.217 0.000 1.232 304 N CA 0.321 53.491 53.050 0.200 0.000 0.880 304 N CB 1.152 39.691 38.487 0.087 0.000 1.076 304 N HN 0.102 nan 8.380 nan 0.000 0.458 305 A N 4.933 127.819 122.820 0.111 0.000 2.032 305 A HA -0.219 4.154 4.320 0.089 0.000 0.221 305 A C 1.959 179.439 177.584 -0.174 0.000 1.165 305 A CA 1.596 53.656 52.037 0.038 0.000 0.645 305 A CB -0.390 18.621 19.000 0.018 0.000 0.807 305 A HN 0.914 nan 8.150 nan 0.000 0.453 306 R N -1.984 118.332 120.500 -0.308 0.000 2.328 306 R HA -0.012 4.381 4.340 0.089 0.000 0.207 306 R C 0.443 176.433 176.300 -0.517 0.000 1.056 306 R CA 1.342 57.176 56.100 -0.444 0.000 1.016 306 R CB -0.466 29.495 30.300 -0.566 0.000 0.872 306 R HN 0.414 nan 8.270 nan 0.000 0.471 307 F N 1.128 120.947 119.950 -0.218 0.000 2.678 307 F HA 0.205 4.787 4.527 0.093 0.000 0.305 307 F C 2.130 177.649 175.800 -0.468 0.000 1.090 307 F CA -0.065 57.784 58.000 -0.251 0.000 1.272 307 F CB 0.527 39.450 39.000 -0.128 0.000 1.060 307 F HN 0.103 nan 8.300 nan 0.000 0.576 308 S N 0.065 115.434 115.700 -0.552 0.000 2.419 308 S HA -0.169 4.354 4.470 0.089 0.000 0.235 308 S C 1.111 175.637 174.600 -0.123 0.000 1.019 308 S CA 1.447 59.346 58.200 -0.501 0.000 0.982 308 S CB -0.330 62.702 63.200 -0.280 0.000 0.789 308 S HN 0.549 nan 8.310 nan 0.000 0.490 309 E N 0.518 120.673 120.200 -0.074 0.000 2.876 309 E HA 0.205 4.608 4.350 0.089 0.000 0.208 309 E C -1.154 175.455 176.600 0.016 0.000 0.981 309 E CA -0.268 56.126 56.400 -0.011 0.000 1.174 309 E CB 0.431 30.122 29.700 -0.017 0.000 1.047 309 E HN 0.325 nan 8.360 nan 0.000 0.477 310 D N 1.337 121.763 120.400 0.043 0.000 2.339 310 D HA 0.097 4.790 4.640 0.089 0.000 0.241 310 D C 0.801 177.151 176.300 0.083 0.000 1.183 310 D CA -0.099 53.952 54.000 0.084 0.000 0.859 310 D CB 0.968 41.883 40.800 0.192 0.000 1.067 310 D HN 0.175 nan 8.370 nan 0.000 0.484 311 L N 2.900 124.160 121.223 0.063 0.000 2.554 311 L HA 0.043 4.437 4.340 0.089 0.000 0.226 311 L C 1.275 178.179 176.870 0.057 0.000 1.137 311 L CA 0.377 55.252 54.840 0.059 0.000 0.863 311 L CB -0.100 41.983 42.059 0.040 0.000 0.985 311 L HN 0.145 nan 8.230 nan 0.000 0.451 312 K N 1.223 121.657 120.400 0.058 0.000 2.219 312 K HA 0.170 4.543 4.320 0.089 0.000 0.258 312 K C -2.132 174.492 176.600 0.039 0.000 1.008 312 K CA -1.652 54.664 56.287 0.049 0.000 0.928 312 K CB 0.176 32.708 32.500 0.052 0.000 0.983 312 K HN -0.152 nan 8.250 nan 0.000 0.484 313 P HA -0.025 nan 4.420 nan 0.000 0.274 313 P C 0.627 177.896 177.300 -0.052 0.000 1.256 313 P CA -0.425 62.688 63.100 0.022 0.000 0.795 313 P CB 0.540 32.269 31.700 0.049 0.000 1.038 314 L N 0.132 121.266 121.223 -0.150 0.000 2.021 314 L HA -0.127 4.266 4.340 0.089 0.000 0.215 314 L C 1.041 177.777 176.870 -0.223 0.000 1.074 314 L CA 2.063 56.702 54.840 -0.335 0.000 0.760 314 L CB -1.521 40.092 42.059 -0.743 0.000 0.889 314 L HN 0.564 nan 8.230 nan 0.000 0.433 315 D N -3.158 117.196 120.400 -0.077 0.000 2.780 315 D HA 0.198 4.891 4.640 0.089 0.000 0.242 315 D C 0.986 177.367 176.300 0.135 0.000 1.135 315 D CA 0.382 54.435 54.000 0.088 0.000 0.859 315 D CB 1.492 42.441 40.800 0.249 0.000 1.530 315 D HN 0.033 nan 8.370 nan 0.000 0.493 316 S N 2.536 118.322 115.700 0.142 0.000 2.442 316 S HA -0.144 4.379 4.470 0.089 0.000 0.236 316 S C 1.016 175.696 174.600 0.133 0.000 1.007 316 S CA 0.908 59.182 58.200 0.123 0.000 0.965 316 S CB -0.132 63.134 63.200 0.109 0.000 0.773 316 S HN 0.651 nan 8.310 nan 0.000 0.504 317 E N -0.395 119.922 120.200 0.194 0.000 2.447 317 E HA 0.208 4.612 4.350 0.089 0.000 0.204 317 E C 0.432 177.031 176.600 -0.003 0.000 0.977 317 E CA -0.295 56.172 56.400 0.112 0.000 0.950 317 E CB 0.457 30.226 29.700 0.115 0.000 0.975 317 E HN 0.489 nan 8.360 nan 0.000 0.496 318 C N 1.682 121.092 119.300 0.184 0.000 2.563 318 C HA -0.050 4.463 4.460 0.089 0.000 0.411 318 C C 1.249 176.257 174.990 0.030 0.000 1.386 318 C CA 0.265 59.380 59.018 0.161 0.000 1.703 318 C CB -0.444 27.523 27.740 0.378 0.000 2.596 318 C HN 0.459 nan 8.230 nan 0.000 0.605 319 H N 3.049 122.255 119.070 0.226 0.000 2.551 319 H HA 0.145 4.753 4.556 0.085 0.000 0.271 319 H C 1.363 176.783 175.328 0.154 0.000 0.984 319 H CA 0.137 56.279 56.048 0.158 0.000 1.164 319 H CB -0.096 29.738 29.762 0.120 0.000 1.437 319 H HN 0.881 nan 8.280 nan 0.000 0.550 320 C N 0.381 119.844 119.300 0.272 0.000 2.727 320 C HA 0.435 4.949 4.460 0.089 0.000 0.401 320 C C 2.293 177.421 174.990 0.229 0.000 1.294 320 C CA 0.008 59.173 59.018 0.245 0.000 2.134 320 C CB 0.352 28.247 27.740 0.259 0.000 2.724 320 C HN 0.539 nan 8.230 nan 0.000 0.677 321 A N 2.548 125.497 122.820 0.215 0.000 1.978 321 A HA -0.038 4.335 4.320 0.089 0.000 0.220 321 A C 2.103 179.846 177.584 0.266 0.000 1.170 321 A CA 2.258 54.415 52.037 0.200 0.000 0.636 321 A CB -0.918 18.210 19.000 0.213 0.000 0.810 321 A HN 1.082 nan 8.150 nan 0.000 0.448 322 V N -0.983 119.159 119.914 0.380 0.000 2.295 322 V HA -0.312 3.861 4.120 0.089 0.000 0.246 322 V C 2.513 178.826 176.094 0.366 0.000 1.049 322 V CA 2.041 64.660 62.300 0.531 0.000 1.024 322 V CB -1.192 30.874 31.823 0.405 0.000 0.648 322 V HN 0.686 nan 8.190 nan 0.000 0.447 323 C N -0.212 119.243 119.300 0.257 0.000 2.437 323 C HA -0.064 4.449 4.460 0.089 0.000 0.283 323 C C 2.689 177.743 174.990 0.106 0.000 1.424 323 C CA 0.329 59.449 59.018 0.169 0.000 1.782 323 C CB -1.078 26.775 27.740 0.188 0.000 1.833 323 C HN 0.578 nan 8.230 nan 0.000 0.532 324 Q N 0.700 120.549 119.800 0.081 0.000 2.302 324 Q HA 0.016 4.409 4.340 0.089 0.000 0.202 324 Q C 1.826 177.749 176.000 -0.129 0.000 0.936 324 Q CA 0.995 56.799 55.803 0.002 0.000 0.886 324 Q CB -0.030 28.715 28.738 0.012 0.000 0.986 324 Q HN 0.711 nan 8.270 nan 0.000 0.487 325 K N -1.503 118.739 120.400 -0.263 0.000 2.350 325 K HA 0.111 4.484 4.320 0.089 0.000 0.196 325 K C 0.510 176.670 176.600 -0.734 0.000 1.084 325 K CA 0.188 56.060 56.287 -0.692 0.000 0.967 325 K CB 0.899 32.560 32.500 -1.398 0.000 0.950 325 K HN 0.013 nan 8.250 nan 0.000 0.512 326 W N 2.175 123.511 121.300 0.059 0.000 2.706 326 W HA 0.318 5.003 4.660 0.042 0.000 0.346 326 W C 0.294 176.860 176.519 0.079 0.000 1.071 326 W CA -1.000 56.395 57.345 0.083 0.000 1.206 326 W CB 1.451 31.030 29.460 0.199 0.000 1.413 326 W HN -0.100 nan 8.180 nan 0.000 0.542 327 S N 0.784 116.675 115.700 0.318 0.000 2.693 327 S HA 0.407 4.930 4.470 0.089 0.000 0.276 327 S C 0.960 175.672 174.600 0.186 0.000 1.192 327 S CA -0.556 57.762 58.200 0.196 0.000 0.994 327 S CB 2.007 65.300 63.200 0.154 0.000 1.012 327 S HN 0.488 nan 8.310 nan 0.000 0.550 328 R N 0.468 121.020 120.500 0.087 0.000 2.096 328 R HA -0.060 4.334 4.340 0.089 0.000 0.235 328 R C 2.538 178.905 176.300 0.111 0.000 1.127 328 R CA 1.382 57.490 56.100 0.013 0.000 0.968 328 R CB -0.963 29.300 30.300 -0.063 0.000 0.861 328 R HN 0.823 nan 8.270 nan 0.000 0.440 329 A N 0.348 123.259 122.820 0.151 0.000 1.902 329 A HA -0.230 4.143 4.320 0.089 0.000 0.217 329 A C 1.959 179.713 177.584 0.283 0.000 1.181 329 A CA 1.274 53.416 52.037 0.174 0.000 0.623 329 A CB -0.685 18.393 19.000 0.130 0.000 0.818 329 A HN 0.432 nan 8.150 nan 0.000 0.443 330 Y N 0.507 120.903 120.300 0.160 0.000 2.163 330 Y HA -0.122 4.476 4.550 0.080 0.000 0.288 330 Y C 1.986 177.984 175.900 0.162 0.000 1.136 330 Y CA 1.521 59.733 58.100 0.186 0.000 1.147 330 Y CB -0.319 38.264 38.460 0.205 0.000 0.987 330 Y HN 0.264 nan 8.280 nan 0.000 0.509 331 I N -0.516 120.069 120.570 0.024 0.000 2.394 331 I HA -0.300 3.923 4.170 0.089 0.000 0.251 331 I C 2.359 178.415 176.117 -0.100 0.000 1.136 331 I CA 1.711 62.923 61.300 -0.146 0.000 1.425 331 I CB -0.563 37.391 38.000 -0.078 0.000 1.079 331 I HN 0.319 nan 8.210 nan 0.000 0.425 332 H N 0.412 119.444 119.070 -0.063 0.000 2.321 332 H HA -0.281 4.328 4.556 0.088 0.000 0.300 332 H C 2.410 177.720 175.328 -0.030 0.000 1.087 332 H CA 2.365 58.402 56.048 -0.018 0.000 1.319 332 H CB -0.149 29.663 29.762 0.084 0.000 1.379 332 H HN 0.401 nan 8.280 nan 0.000 0.501 333 H N -0.449 118.630 119.070 0.016 0.000 2.321 333 H HA -0.101 4.507 4.556 0.087 0.000 0.300 333 H C 1.976 177.186 175.328 -0.196 0.000 1.087 333 H CA 1.814 57.823 56.048 -0.065 0.000 1.319 333 H CB -0.439 29.337 29.762 0.024 0.000 1.379 333 H HN 0.343 nan 8.280 nan 0.000 0.501 334 L N 0.307 121.181 121.223 -0.581 0.000 2.012 334 L HA -0.167 4.226 4.340 0.089 0.000 0.210 334 L C 2.370 178.985 176.870 -0.425 0.000 1.073 334 L CA 1.267 55.741 54.840 -0.610 0.000 0.748 334 L CB -0.810 40.900 42.059 -0.581 0.000 0.891 334 L HN 0.449 nan 8.230 nan 0.000 0.431 335 I N -0.765 119.605 120.570 -0.333 0.000 2.252 335 I HA -0.243 3.980 4.170 0.089 0.000 0.245 335 I C 2.516 178.480 176.117 -0.255 0.000 1.102 335 I CA 1.213 62.359 61.300 -0.256 0.000 1.385 335 I CB -0.942 36.933 38.000 -0.209 0.000 1.064 335 I HN 0.319 nan 8.210 nan 0.000 0.414 336 R N 0.569 120.882 120.500 -0.312 0.000 2.189 336 R HA 0.003 4.396 4.340 0.089 0.000 0.223 336 R C 1.914 178.082 176.300 -0.220 0.000 1.092 336 R CA 1.050 56.991 56.100 -0.265 0.000 0.989 336 R CB -0.138 29.968 30.300 -0.323 0.000 0.876 336 R HN 0.301 nan 8.270 nan 0.000 0.457 337 A N 0.032 122.675 122.820 -0.296 0.000 2.275 337 A HA 0.248 4.621 4.320 0.089 0.000 0.212 337 A C 1.349 178.817 177.584 -0.194 0.000 1.201 337 A CA 0.539 52.423 52.037 -0.254 0.000 0.843 337 A CB 0.069 18.823 19.000 -0.409 0.000 0.873 337 A HN 0.371 nan 8.150 nan 0.000 0.492 338 G N -0.173 108.513 108.800 -0.189 0.000 2.179 338 G HA2 -0.231 3.782 3.960 0.089 0.000 0.257 338 G HA3 -0.231 3.782 3.960 0.089 0.000 0.257 338 G C -0.152 174.663 174.900 -0.142 0.000 1.010 338 G CA 0.352 45.366 45.100 -0.142 0.000 0.736 338 G HN 0.498 nan 8.290 nan 0.000 0.513 339 E N -0.563 119.523 120.200 -0.189 0.000 2.360 339 E HA 0.306 4.709 4.350 0.089 0.000 0.269 339 E C 1.831 178.341 176.600 -0.149 0.000 1.022 339 E CA -0.491 55.808 56.400 -0.168 0.000 0.887 339 E CB 0.657 30.226 29.700 -0.218 0.000 0.990 339 E HN 0.312 nan 8.360 nan 0.000 0.426 340 I N 2.241 122.745 120.570 -0.110 0.000 2.264 340 I HA -0.308 3.915 4.170 0.089 0.000 0.248 340 I C 2.204 178.252 176.117 -0.115 0.000 1.111 340 I CA 0.729 61.973 61.300 -0.094 0.000 1.382 340 I CB -0.177 37.783 38.000 -0.065 0.000 1.060 340 I HN 0.408 nan 8.210 nan 0.000 0.418 341 L N 1.088 122.229 121.223 -0.136 0.000 2.191 341 L HA -0.089 4.304 4.340 0.089 0.000 0.212 341 L C 2.289 179.023 176.870 -0.227 0.000 1.103 341 L CA 1.917 56.652 54.840 -0.175 0.000 0.769 341 L CB -1.083 40.869 42.059 -0.177 0.000 0.908 341 L HN 0.191 nan 8.230 nan 0.000 0.438 342 G N -1.099 107.558 108.800 -0.238 0.000 2.418 342 G HA2 -0.265 3.748 3.960 0.089 0.000 0.217 342 G HA3 -0.265 3.748 3.960 0.089 0.000 0.217 342 G C 1.597 176.396 174.900 -0.169 0.000 1.158 342 G CA 0.758 45.712 45.100 -0.243 0.000 0.771 342 G HN 0.594 nan 8.290 nan 0.000 0.545 343 A N 0.472 123.212 122.820 -0.133 0.000 1.898 343 A HA 0.096 4.469 4.320 0.089 0.000 0.216 343 A C 2.470 180.011 177.584 -0.073 0.000 1.181 343 A CA 1.730 53.712 52.037 -0.091 0.000 0.620 343 A CB -0.340 18.614 19.000 -0.076 0.000 0.819 343 A HN 0.377 nan 8.150 nan 0.000 0.442 344 M N -1.079 118.469 119.600 -0.086 0.000 2.065 344 M HA -0.162 4.371 4.480 0.089 0.000 0.259 344 M C 2.011 178.278 176.300 -0.055 0.000 1.069 344 M CA 1.386 56.647 55.300 -0.066 0.000 1.110 344 M CB -0.487 32.064 32.600 -0.082 0.000 1.328 344 M HN 0.327 nan 8.290 nan 0.000 0.405 345 L N -0.359 120.797 121.223 -0.111 0.000 2.017 345 L HA -0.159 4.235 4.340 0.089 0.000 0.208 345 L C 2.482 179.361 176.870 0.015 0.000 1.073 345 L CA 1.762 56.553 54.840 -0.082 0.000 0.745 345 L CB -0.866 41.067 42.059 -0.210 0.000 0.894 345 L HN 0.343 nan 8.230 nan 0.000 0.432 346 M N -1.305 118.283 119.600 -0.020 0.000 2.117 346 M HA -0.162 4.371 4.480 0.089 0.000 0.262 346 M C 2.204 178.556 176.300 0.086 0.000 1.065 346 M CA 1.726 57.039 55.300 0.022 0.000 1.114 346 M CB -1.417 31.159 32.600 -0.039 0.000 1.361 346 M HN 0.260 nan 8.290 nan 0.000 0.408 347 T N -0.148 114.433 114.554 0.046 0.000 2.777 347 T HA -0.164 4.239 4.350 0.089 0.000 0.266 347 T C 1.758 176.505 174.700 0.079 0.000 1.040 347 T CA 1.547 63.679 62.100 0.052 0.000 1.141 347 T CB -0.190 68.688 68.868 0.016 0.000 0.868 347 T HN 0.474 nan 8.240 nan 0.000 0.444 348 E N 0.204 120.457 120.200 0.090 0.000 2.077 348 E HA -0.258 4.145 4.350 0.089 0.000 0.193 348 E C 2.092 178.783 176.600 0.152 0.000 0.989 348 E CA 1.384 57.853 56.400 0.116 0.000 0.800 348 E CB -0.123 29.654 29.700 0.127 0.000 0.746 348 E HN 0.680 nan 8.360 nan 0.000 0.452 349 H N 0.505 119.646 119.070 0.117 0.000 2.293 349 H HA -0.048 4.558 4.556 0.084 0.000 0.300 349 H C 1.770 177.215 175.328 0.196 0.000 1.082 349 H CA 2.492 58.629 56.048 0.148 0.000 1.308 349 H CB -0.296 29.531 29.762 0.108 0.000 1.375 349 H HN 0.214 nan 8.280 nan 0.000 0.495 350 N N -0.374 118.352 118.700 0.043 0.000 2.069 350 N HA -0.147 4.646 4.740 0.089 0.000 0.191 350 N C 1.895 177.488 175.510 0.139 0.000 1.031 350 N CA 1.440 54.574 53.050 0.140 0.000 0.852 350 N CB -0.038 38.620 38.487 0.285 0.000 1.018 350 N HN 0.347 nan 8.380 nan 0.000 0.423 351 I N 0.872 121.481 120.570 0.065 0.000 2.315 351 I HA -0.202 4.021 4.170 0.089 0.000 0.248 351 I C 2.422 178.598 176.117 0.097 0.000 1.117 351 I CA 0.520 61.853 61.300 0.055 0.000 1.404 351 I CB -0.247 37.788 38.000 0.060 0.000 1.071 351 I HN 0.171 nan 8.210 nan 0.000 0.419 352 A N 0.694 123.560 122.820 0.076 0.000 1.898 352 A HA -0.247 4.126 4.320 0.089 0.000 0.216 352 A C 2.225 179.833 177.584 0.041 0.000 1.181 352 A CA 1.275 53.359 52.037 0.078 0.000 0.620 352 A CB -0.947 18.112 19.000 0.099 0.000 0.819 352 A HN 0.449 nan 8.150 nan 0.000 0.442 353 F N -0.728 119.110 119.950 -0.186 0.000 2.126 353 F HA -0.215 4.363 4.527 0.084 0.000 0.299 353 F C 2.075 177.729 175.800 -0.244 0.000 1.096 353 F CA 1.818 59.657 58.000 -0.268 0.000 1.255 353 F CB -0.370 38.360 39.000 -0.449 0.000 0.997 353 F HN 0.297 nan 8.300 nan 0.000 0.479 354 Y N 0.633 120.769 120.300 -0.273 0.000 2.181 354 Y HA -0.233 4.369 4.550 0.088 0.000 0.288 354 Y C 2.607 178.315 175.900 -0.320 0.000 1.146 354 Y CA 1.761 59.584 58.100 -0.461 0.000 1.164 354 Y CB -0.707 37.343 38.460 -0.683 0.000 0.982 354 Y HN 0.105 nan 8.280 nan 0.000 0.515 355 Q N 0.044 119.848 119.800 0.006 0.000 2.167 355 Q HA -0.194 4.200 4.340 0.089 0.000 0.202 355 Q C 2.052 178.041 176.000 -0.018 0.000 0.970 355 Q CA 1.349 57.177 55.803 0.042 0.000 0.855 355 Q CB -0.390 28.407 28.738 0.098 0.000 0.911 355 Q HN 0.635 nan 8.270 nan 0.000 0.438 356 Q N 0.016 119.782 119.800 -0.057 0.000 2.167 356 Q HA -0.104 4.290 4.340 0.089 0.000 0.202 356 Q C 2.055 178.037 176.000 -0.029 0.000 0.970 356 Q CA 0.667 56.470 55.803 -0.000 0.000 0.855 356 Q CB -0.071 28.722 28.738 0.090 0.000 0.911 356 Q HN 0.186 nan 8.270 nan 0.000 0.438 357 L N 0.032 121.135 121.223 -0.200 0.000 2.056 357 L HA -0.147 4.246 4.340 0.089 0.000 0.207 357 L C 1.939 178.703 176.870 -0.176 0.000 1.078 357 L CA 1.645 56.380 54.840 -0.175 0.000 0.749 357 L CB -0.262 41.461 42.059 -0.560 0.000 0.901 357 L HN 0.185 nan 8.230 nan 0.000 0.433 358 M N -0.959 118.548 119.600 -0.155 0.000 2.175 358 M HA -0.146 4.387 4.480 0.089 0.000 0.264 358 M C 2.303 178.535 176.300 -0.114 0.000 1.063 358 M CA 1.433 56.675 55.300 -0.097 0.000 1.119 358 M CB -1.405 31.203 32.600 0.013 0.000 1.377 358 M HN 0.384 nan 8.290 nan 0.000 0.415 359 Q N 0.989 120.731 119.800 -0.096 0.000 2.079 359 Q HA -0.091 4.302 4.340 0.089 0.000 0.200 359 Q C 1.862 177.745 176.000 -0.195 0.000 0.974 359 Q CA 1.771 57.513 55.803 -0.102 0.000 0.840 359 Q CB -0.098 28.611 28.738 -0.048 0.000 0.898 359 Q HN 0.456 nan 8.270 nan 0.000 0.430 360 K N -0.405 119.832 120.400 -0.272 0.000 2.148 360 K HA -0.058 4.315 4.320 0.089 0.000 0.204 360 K C 2.015 178.155 176.600 -0.766 0.000 1.050 360 K CA 1.182 57.156 56.287 -0.521 0.000 0.942 360 K CB -0.075 32.060 32.500 -0.607 0.000 0.724 360 K HN 0.276 nan 8.250 nan 0.000 0.446 361 I N 0.658 120.887 120.570 -0.567 0.000 2.233 361 I HA -0.242 3.981 4.170 0.089 0.000 0.243 361 I C 2.368 178.249 176.117 -0.393 0.000 1.093 361 I CA 1.122 62.147 61.300 -0.459 0.000 1.380 361 I CB -0.136 37.701 38.000 -0.271 0.000 1.067 361 I HN 0.112 nan 8.210 nan 0.000 0.413 362 R N 0.627 120.963 120.500 -0.273 0.000 2.081 362 R HA -0.175 4.218 4.340 0.089 0.000 0.235 362 R C 1.902 178.094 176.300 -0.180 0.000 1.131 362 R CA 1.649 57.629 56.100 -0.200 0.000 0.960 362 R CB -0.427 29.799 30.300 -0.123 0.000 0.856 362 R HN 0.367 nan 8.270 nan 0.000 0.436 363 D N 0.223 120.512 120.400 -0.185 0.000 2.097 363 D HA -0.126 4.567 4.640 0.089 0.000 0.195 363 D C 2.092 178.316 176.300 -0.127 0.000 0.989 363 D CA 1.903 55.816 54.000 -0.145 0.000 0.827 363 D CB -0.301 40.411 40.800 -0.146 0.000 0.966 363 D HN 0.208 nan 8.370 nan 0.000 0.456 364 S N 0.314 115.914 115.700 -0.167 0.000 2.382 364 S HA -0.105 4.418 4.470 0.089 0.000 0.228 364 S C 2.273 176.885 174.600 0.020 0.000 1.027 364 S CA 0.561 58.734 58.200 -0.045 0.000 0.991 364 S CB -0.618 62.591 63.200 0.014 0.000 0.823 364 S HN 0.249 nan 8.310 nan 0.000 0.469 365 I N 1.900 122.425 120.570 -0.076 0.000 2.252 365 I HA -0.129 4.094 4.170 0.089 0.000 0.245 365 I C 2.680 178.770 176.117 -0.046 0.000 1.102 365 I CA 1.231 62.487 61.300 -0.074 0.000 1.385 365 I CB -0.593 37.267 38.000 -0.233 0.000 1.064 365 I HN 0.292 nan 8.210 nan 0.000 0.414 366 S N 0.311 115.969 115.700 -0.071 0.000 2.400 366 S HA -0.190 4.334 4.470 0.089 0.000 0.232 366 S C 1.553 176.134 174.600 -0.031 0.000 1.025 366 S CA 1.314 59.481 58.200 -0.055 0.000 0.993 366 S CB -0.309 62.852 63.200 -0.065 0.000 0.808 366 S HN 0.504 nan 8.310 nan 0.000 0.478 367 E N 0.044 120.232 120.200 -0.020 0.000 2.463 367 E HA 0.269 4.672 4.350 0.089 0.000 0.193 367 E C 0.952 177.564 176.600 0.019 0.000 1.041 367 E CA 0.092 56.490 56.400 -0.004 0.000 0.879 367 E CB 0.221 29.917 29.700 -0.007 0.000 0.997 367 E HN 0.469 nan 8.360 nan 0.000 0.478 368 G N 3.124 111.944 108.800 0.033 0.000 2.249 368 G HA2 -0.347 3.666 3.960 0.089 0.000 0.273 368 G HA3 -0.347 3.666 3.960 0.089 0.000 0.273 368 G C 0.508 175.455 174.900 0.078 0.000 1.036 368 G CA 0.826 45.959 45.100 0.055 0.000 0.824 368 G HN 0.438 nan 8.290 nan 0.000 0.504 369 R N -1.713 118.851 120.500 0.106 0.000 2.668 369 R HA 0.469 4.862 4.340 0.089 0.000 0.435 369 R C 1.170 177.592 176.300 0.202 0.000 1.059 369 R CA -0.354 55.817 56.100 0.119 0.000 1.073 369 R CB -0.180 30.172 30.300 0.086 0.000 1.401 369 R HN 0.198 nan 8.270 nan 0.000 0.590 370 F N 2.457 122.448 119.950 0.068 0.000 2.163 370 F HA -0.103 4.477 4.527 0.088 0.000 0.297 370 F C 2.313 178.206 175.800 0.156 0.000 1.094 370 F CA 1.717 59.788 58.000 0.119 0.000 1.290 370 F CB -0.044 38.997 39.000 0.067 0.000 1.017 370 F HN 0.213 nan 8.300 nan 0.000 0.483 371 S N -0.319 115.319 115.700 -0.103 0.000 2.382 371 S HA -0.289 4.234 4.470 0.089 0.000 0.228 371 S C 2.040 176.555 174.600 -0.141 0.000 1.027 371 S CA 1.374 59.446 58.200 -0.214 0.000 0.991 371 S CB -0.807 62.348 63.200 -0.074 0.000 0.823 371 S HN 0.531 nan 8.310 nan 0.000 0.469 372 Q N 0.562 120.346 119.800 -0.028 0.000 2.119 372 Q HA 0.021 4.414 4.340 0.089 0.000 0.201 372 Q C 1.758 177.763 176.000 0.009 0.000 0.972 372 Q CA 1.632 57.435 55.803 0.000 0.000 0.847 372 Q CB -0.800 27.962 28.738 0.040 0.000 0.903 372 Q HN 0.671 nan 8.270 nan 0.000 0.433 373 F N 0.251 120.166 119.950 -0.059 0.000 2.134 373 F HA -0.071 4.508 4.527 0.088 0.000 0.299 373 F C 1.853 177.637 175.800 -0.027 0.000 1.097 373 F CA 1.614 59.602 58.000 -0.020 0.000 1.264 373 F CB -0.715 38.316 39.000 0.051 0.000 1.001 373 F HN 0.117 nan 8.300 nan 0.000 0.479 374 A N 0.090 122.686 122.820 -0.373 0.000 1.902 374 A HA -0.262 4.112 4.320 0.089 0.000 0.217 374 A C 2.295 179.767 177.584 -0.187 0.000 1.181 374 A CA 1.808 53.612 52.037 -0.388 0.000 0.623 374 A CB -1.111 17.600 19.000 -0.481 0.000 0.818 374 A HN 0.637 nan 8.150 nan 0.000 0.443 375 Q N -0.568 119.140 119.800 -0.154 0.000 2.050 375 Q HA -0.224 4.170 4.340 0.089 0.000 0.202 375 Q C 1.269 177.226 176.000 -0.072 0.000 0.980 375 Q CA 1.840 57.599 55.803 -0.074 0.000 0.840 375 Q CB -0.149 28.555 28.738 -0.056 0.000 0.898 375 Q HN 0.602 nan 8.270 nan 0.000 0.424 376 D N -0.137 120.198 120.400 -0.109 0.000 2.144 376 D HA -0.140 4.554 4.640 0.089 0.000 0.200 376 D C 1.549 177.770 176.300 -0.132 0.000 0.978 376 D CA 0.756 54.697 54.000 -0.098 0.000 0.833 376 D CB -0.372 40.382 40.800 -0.077 0.000 0.961 376 D HN 0.278 nan 8.370 nan 0.000 0.470 377 F N 2.126 121.832 119.950 -0.407 0.000 2.069 377 F HA -0.155 4.425 4.527 0.088 0.000 0.298 377 F C 2.280 177.991 175.800 -0.149 0.000 1.113 377 F CA 1.511 59.287 58.000 -0.373 0.000 1.214 377 F CB -0.083 38.484 39.000 -0.722 0.000 0.978 377 F HN -0.223 nan 8.300 nan 0.000 0.474 378 R N 0.344 120.695 120.500 -0.249 0.000 2.081 378 R HA -0.121 4.272 4.340 0.089 0.000 0.235 378 R C 2.535 178.808 176.300 -0.045 0.000 1.131 378 R CA 1.261 57.282 56.100 -0.131 0.000 0.960 378 R CB -0.985 29.434 30.300 0.198 0.000 0.856 378 R HN 0.436 nan 8.270 nan 0.000 0.436 379 A N 1.185 123.985 122.820 -0.033 0.000 1.873 379 A HA -0.214 4.159 4.320 0.089 0.000 0.218 379 A C 2.166 179.732 177.584 -0.031 0.000 1.193 379 A CA 1.410 53.446 52.037 -0.002 0.000 0.629 379 A CB -0.467 18.526 19.000 -0.012 0.000 0.826 379 A HN 0.166 nan 8.150 nan 0.000 0.447 380 R N -2.514 117.934 120.500 -0.086 0.000 2.075 380 R HA -0.075 4.318 4.340 0.089 0.000 0.226 380 R C 2.073 178.297 176.300 -0.126 0.000 1.114 380 R CA 1.457 57.517 56.100 -0.067 0.000 0.972 380 R CB -0.445 29.846 30.300 -0.016 0.000 0.869 380 R HN 0.662 nan 8.270 nan 0.000 0.437 381 Y N -0.088 119.913 120.300 -0.497 0.000 2.274 381 Y HA -0.117 4.485 4.550 0.087 0.000 0.290 381 Y C 0.146 175.657 175.900 -0.647 0.000 1.145 381 Y CA 1.147 58.814 58.100 -0.722 0.000 1.203 381 Y CB 0.139 37.741 38.460 -1.431 0.000 0.984 381 Y HN -0.145 nan 8.280 nan 0.000 0.533 382 F N 0.000 119.917 119.950 -0.056 0.000 2.286 382 F HA 0.000 4.581 4.527 0.090 0.000 0.279 382 F CA 0.000 57.968 58.000 -0.054 0.000 1.383 382 F CB 0.000 39.003 39.000 0.005 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574