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 1p0b_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSHXXX XRHMLSPERS 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 YFA 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 0.000 176.312 176.300 0.020 0.000 0.893 11 R CA 0.000 56.102 56.100 0.004 0.000 0.921 11 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 12 P HA 0.167 nan 4.420 nan 0.000 0.276 12 P C -0.291 177.062 177.300 0.089 0.000 1.261 12 P CA -0.484 62.649 63.100 0.054 0.000 0.800 12 P CB 1.055 32.785 31.700 0.051 0.000 1.066 13 R N 0.085 120.662 120.500 0.128 0.000 2.091 13 R HA -0.063 4.330 4.340 0.089 0.000 0.238 13 R C -0.294 176.187 176.300 0.302 0.000 1.136 13 R CA 1.183 57.392 56.100 0.182 0.000 0.959 13 R CB -0.106 30.305 30.300 0.185 0.000 0.856 13 R HN 0.536 nan 8.270 nan 0.000 0.437 14 F N -0.646 119.361 119.950 0.096 0.000 2.651 14 F HA 0.286 4.866 4.527 0.088 0.000 0.327 14 F C -1.697 174.172 175.800 0.115 0.000 1.133 14 F CA -0.576 57.494 58.000 0.117 0.000 1.076 14 F CB 1.912 40.998 39.000 0.143 0.000 1.315 14 F HN -0.159 nan 8.300 nan 0.000 0.499 15 S N 6.673 122.113 115.700 -0.434 0.000 2.750 15 S HA 0.519 5.042 4.470 0.089 0.000 0.276 15 S C -1.988 172.422 174.600 -0.317 0.000 1.165 15 S CA -0.361 57.694 58.200 -0.242 0.000 1.047 15 S CB 0.450 63.599 63.200 -0.085 0.000 1.056 15 S HN 0.573 nan 8.310 nan 0.000 0.481 16 F N 5.583 125.296 119.950 -0.396 0.000 2.404 16 F HA 0.718 5.298 4.527 0.088 0.000 0.354 16 F C -0.063 175.661 175.800 -0.127 0.000 1.122 16 F CA -0.681 57.156 58.000 -0.270 0.000 1.080 16 F CB 1.428 40.334 39.000 -0.157 0.000 1.131 16 F HN 0.500 nan 8.300 nan 0.000 0.471 17 S N 6.744 122.106 115.700 -0.563 0.000 2.532 17 S HA 0.705 5.228 4.470 0.089 0.000 0.299 17 S C -0.830 173.352 174.600 -0.697 0.000 1.105 17 S CA -0.804 57.081 58.200 -0.526 0.000 1.018 17 S CB 1.200 64.245 63.200 -0.259 0.000 1.021 17 S HN 0.559 nan 8.310 nan 0.000 0.483 18 I N 3.126 123.336 120.570 -0.600 0.000 2.315 18 I HA 0.425 4.648 4.170 0.089 0.000 0.291 18 I C 1.103 177.075 176.117 -0.241 0.000 1.006 18 I CA -0.693 60.342 61.300 -0.442 0.000 1.265 18 I CB 1.535 39.324 38.000 -0.352 0.000 1.387 18 I HN 0.944 nan 8.210 nan 0.000 0.475 19 A N 5.314 128.024 122.820 -0.183 0.000 1.997 19 A HA 0.653 5.026 4.320 0.089 0.000 0.212 19 A C 0.934 178.463 177.584 -0.091 0.000 1.178 19 A CA 0.741 52.704 52.037 -0.122 0.000 0.698 19 A CB 0.218 19.156 19.000 -0.104 0.000 0.842 19 A HN 0.733 nan 8.150 nan 0.000 0.458 20 A N -0.891 121.877 122.820 -0.088 0.000 2.594 20 A HA 0.766 5.139 4.320 0.089 0.000 0.295 20 A C -0.697 176.854 177.584 -0.055 0.000 1.071 20 A CA -0.752 51.248 52.037 -0.062 0.000 0.685 20 A CB 1.124 20.092 19.000 -0.054 0.000 1.285 20 A HN 0.297 nan 8.150 nan 0.000 0.405 21 R N 0.060 120.543 120.500 -0.030 0.000 2.808 21 R HA 0.745 5.138 4.340 0.089 0.000 0.272 21 R C -1.352 174.959 176.300 0.019 0.000 0.995 21 R CA -0.717 55.377 56.100 -0.009 0.000 0.917 21 R CB 2.531 32.830 30.300 -0.001 0.000 1.217 21 R HN 0.779 nan 8.270 nan 0.000 0.471 22 E N 0.724 120.953 120.200 0.049 0.000 2.367 22 E HA 0.302 4.706 4.350 0.089 0.000 0.292 22 E C -0.087 176.581 176.600 0.113 0.000 0.900 22 E CA 0.212 56.666 56.400 0.090 0.000 0.807 22 E CB 1.163 30.950 29.700 0.145 0.000 1.337 22 E HN 0.790 nan 8.360 nan 0.000 0.394 23 G N 4.619 113.468 108.800 0.083 0.000 2.583 23 G HA2 -0.395 3.618 3.960 0.089 0.000 0.292 23 G HA3 -0.395 3.618 3.960 0.089 0.000 0.292 23 G C 0.614 175.561 174.900 0.077 0.000 1.203 23 G CA 0.543 45.690 45.100 0.078 0.000 0.987 23 G HN 0.572 nan 8.290 nan 0.000 0.554 24 K N 1.404 121.857 120.400 0.088 0.000 2.400 24 K HA 0.491 4.864 4.320 0.089 0.000 0.194 24 K C 1.384 178.042 176.600 0.095 0.000 1.033 24 K CA 0.535 56.873 56.287 0.084 0.000 1.021 24 K CB 0.251 32.794 32.500 0.072 0.000 0.808 24 K HN 0.767 nan 8.250 nan 0.000 0.505 25 A N 1.948 124.832 122.820 0.108 0.000 2.407 25 A HA 0.374 4.747 4.320 0.089 0.000 0.248 25 A C -0.321 177.260 177.584 -0.004 0.000 1.082 25 A CA -0.117 51.946 52.037 0.043 0.000 0.785 25 A CB 0.301 19.300 19.000 -0.002 0.000 1.020 25 A HN 0.171 nan 8.150 nan 0.000 0.489 26 R N -0.166 120.313 120.500 -0.034 0.000 2.698 26 R HA 0.727 5.120 4.340 0.089 0.000 0.275 26 R C -0.749 175.518 176.300 -0.054 0.000 1.001 26 R CA -0.415 55.668 56.100 -0.030 0.000 0.896 26 R CB 2.100 32.413 30.300 0.022 0.000 1.218 26 R HN 0.680 nan 8.270 nan 0.000 0.462 27 T N -0.048 114.465 114.554 -0.069 0.000 2.916 27 T HA 0.827 5.230 4.350 0.089 0.000 0.298 27 T C -0.568 174.088 174.700 -0.073 0.000 1.031 27 T CA 0.018 62.079 62.100 -0.065 0.000 0.993 27 T CB 1.434 70.240 68.868 -0.102 0.000 1.045 27 T HN 0.763 nan 8.240 nan 0.000 0.454 28 G N 1.921 110.698 108.800 -0.039 0.000 2.529 28 G HA2 0.640 4.653 3.960 0.089 0.000 0.238 28 G HA3 0.640 4.653 3.960 0.089 0.000 0.238 28 G C -0.840 174.051 174.900 -0.015 0.000 1.207 28 G CA 0.070 45.114 45.100 -0.094 0.000 0.928 28 G HN 1.183 nan 8.290 nan 0.000 0.495 29 T N -1.835 112.698 114.554 -0.035 0.000 2.894 29 T HA 0.716 5.119 4.350 0.089 0.000 0.309 29 T C -1.107 173.650 174.700 0.096 0.000 1.208 29 T CA -0.556 61.563 62.100 0.031 0.000 1.016 29 T CB 1.915 70.767 68.868 -0.028 0.000 1.192 29 T HN 0.614 nan 8.240 nan 0.000 0.491 30 I N 1.805 122.422 120.570 0.078 0.000 2.382 30 I HA 0.344 4.567 4.170 0.089 0.000 0.286 30 I C 0.028 176.092 176.117 -0.088 0.000 1.002 30 I CA -0.688 60.593 61.300 -0.032 0.000 1.135 30 I CB 1.640 39.613 38.000 -0.044 0.000 1.288 30 I HN 0.654 nan 8.210 nan 0.000 0.448 31 E N 7.688 127.801 120.200 -0.145 0.000 2.174 31 E HA 0.589 4.993 4.350 0.089 0.000 0.282 31 E C -0.766 175.796 176.600 -0.064 0.000 0.992 31 E CA -0.413 55.938 56.400 -0.081 0.000 0.803 31 E CB 1.968 31.629 29.700 -0.065 0.000 1.090 31 E HN 0.480 nan 8.360 nan 0.000 0.396 32 M N 1.504 121.107 119.600 0.005 0.000 2.691 32 M HA 0.289 4.822 4.480 0.089 0.000 0.293 32 M C 0.838 177.165 176.300 0.046 0.000 1.259 32 M CA -0.827 54.514 55.300 0.068 0.000 0.827 32 M CB 1.853 34.524 32.600 0.118 0.000 1.753 32 M HN 0.253 nan 8.290 nan 0.000 0.465 33 K N 0.350 120.784 120.400 0.057 0.000 2.063 33 K HA -0.100 4.273 4.320 0.089 0.000 0.208 33 K C 1.436 178.031 176.600 -0.008 0.000 1.048 33 K CA 1.594 57.895 56.287 0.023 0.000 0.928 33 K CB -0.010 32.505 32.500 0.024 0.000 0.713 33 K HN 0.451 nan 8.250 nan 0.000 0.442 34 R N 0.037 120.530 120.500 -0.011 0.000 2.313 34 R HA 0.081 4.474 4.340 0.089 0.000 0.199 34 R C 0.433 176.709 176.300 -0.041 0.000 0.958 34 R CA 0.251 56.321 56.100 -0.050 0.000 1.047 34 R CB 0.666 30.919 30.300 -0.078 0.000 0.955 34 R HN 0.251 nan 8.270 nan 0.000 0.481 35 G N -0.633 108.160 108.800 -0.013 0.000 2.368 35 G HA2 0.018 4.031 3.960 0.089 0.000 0.302 35 G HA3 0.018 4.031 3.960 0.089 0.000 0.302 35 G C -1.540 173.362 174.900 0.003 0.000 1.329 35 G CA -1.045 44.045 45.100 -0.016 0.000 0.935 35 G HN -0.088 nan 8.290 nan 0.000 0.590 36 V N 0.381 120.295 119.914 -0.001 0.000 2.472 36 V HA 0.648 4.822 4.120 0.089 0.000 0.290 36 V C 0.249 176.358 176.094 0.025 0.000 1.037 36 V CA -0.494 61.808 62.300 0.003 0.000 0.908 36 V CB 1.428 33.246 31.823 -0.008 0.000 0.985 36 V HN 0.605 nan 8.190 nan 0.000 0.454 37 I N 4.808 125.397 120.570 0.031 0.000 2.382 37 I HA 0.475 4.698 4.170 0.089 0.000 0.286 37 I C 0.239 176.387 176.117 0.051 0.000 1.002 37 I CA -0.431 60.899 61.300 0.050 0.000 1.135 37 I CB 1.339 39.369 38.000 0.051 0.000 1.288 37 I HN 0.494 nan 8.210 nan 0.000 0.448 38 R N 3.851 124.381 120.500 0.050 0.000 2.308 38 R HA 0.495 4.888 4.340 0.089 0.000 0.305 38 R C -0.130 176.207 176.300 0.062 0.000 1.053 38 R CA -0.353 55.772 56.100 0.043 0.000 0.957 38 R CB 1.188 31.504 30.300 0.025 0.000 1.022 38 R HN 0.666 nan 8.270 nan 0.000 0.461 39 T N 0.354 114.951 114.554 0.072 0.000 2.887 39 T HA 0.464 4.867 4.350 0.089 0.000 0.288 39 T C -2.667 172.060 174.700 0.046 0.000 1.021 39 T CA -2.848 59.306 62.100 0.090 0.000 1.000 39 T CB 2.209 71.172 68.868 0.159 0.000 1.034 39 T HN 0.185 nan 8.240 nan 0.000 0.467 40 P HA 0.402 nan 4.420 nan 0.000 0.266 40 P C -1.025 176.368 177.300 0.155 0.000 1.195 40 P CA -0.087 63.088 63.100 0.125 0.000 0.768 40 P CB 0.346 32.142 31.700 0.160 0.000 0.838 41 A N 3.234 126.177 122.820 0.205 0.000 2.365 41 A HA 0.692 5.065 4.320 0.089 0.000 0.318 41 A C -1.494 176.283 177.584 0.322 0.000 1.091 41 A CA -0.475 51.678 52.037 0.194 0.000 0.763 41 A CB 0.657 19.708 19.000 0.086 0.000 1.248 41 A HN 0.462 nan 8.150 nan 0.000 0.442 42 F N 2.250 122.293 119.950 0.154 0.000 2.444 42 F HA 0.698 5.275 4.527 0.084 0.000 0.342 42 F C -0.390 175.459 175.800 0.082 0.000 1.121 42 F CA -0.924 57.181 58.000 0.174 0.000 0.997 42 F CB 1.561 40.662 39.000 0.168 0.000 1.130 42 F HN 0.485 nan 8.300 nan 0.000 0.454 43 M N 8.421 127.518 119.600 -0.837 0.000 2.066 43 M HA 0.357 4.890 4.480 0.089 0.000 0.340 43 M C -2.503 173.301 176.300 -0.827 0.000 1.053 43 M CA -1.806 53.118 55.300 -0.627 0.000 0.983 43 M CB 1.353 33.689 32.600 -0.441 0.000 1.520 43 M HN 0.330 nan 8.290 nan 0.000 0.428 44 P HA 0.095 nan 4.420 nan 0.000 0.268 44 P C -0.779 176.350 177.300 -0.286 0.000 1.205 44 P CA -0.208 62.733 63.100 -0.264 0.000 0.771 44 P CB 0.648 32.270 31.700 -0.130 0.000 0.858 45 V N 2.953 122.751 119.914 -0.194 0.000 2.481 45 V HA 0.602 4.775 4.120 0.089 0.000 0.286 45 V C 1.019 177.028 176.094 -0.141 0.000 1.042 45 V CA 0.554 62.759 62.300 -0.158 0.000 0.928 45 V CB 1.055 32.822 31.823 -0.092 0.000 0.986 45 V HN 0.844 nan 8.190 nan 0.000 0.462 46 G N 1.846 110.556 108.800 -0.150 0.000 2.710 46 G HA2 0.459 4.472 3.960 0.089 0.000 0.198 46 G HA3 0.459 4.472 3.960 0.089 0.000 0.198 46 G C 0.029 174.852 174.900 -0.129 0.000 1.797 46 G CA 0.434 45.450 45.100 -0.139 0.000 0.759 46 G HN 0.756 nan 8.290 nan 0.000 0.808 47 T N -0.023 114.469 114.554 -0.104 0.000 0.543 47 T HA 0.312 4.715 4.350 0.089 0.000 0.774 47 T C 0.636 175.286 174.700 -0.084 0.000 0.992 47 T CA 1.716 63.775 62.100 -0.070 0.000 4.075 47 T CB -1.067 67.763 68.868 -0.063 0.000 2.302 47 T HN 2.543 nan 8.240 nan 0.000 0.398 48 A N 1.912 124.731 122.820 -0.001 0.000 3.974 48 A HA 0.419 4.792 4.320 0.089 0.000 0.197 48 A C 1.428 179.040 177.584 0.046 0.000 1.204 48 A CA 0.798 52.851 52.037 0.027 0.000 1.540 48 A CB -2.107 16.880 19.000 -0.022 0.000 0.900 48 A HN 2.946 nan 8.150 nan 0.000 0.773 49 A N -2.042 120.802 122.820 0.040 0.000 2.869 49 A HA 0.312 4.685 4.320 0.089 0.000 0.280 49 A C 1.171 178.737 177.584 -0.030 0.000 1.458 49 A CA 2.483 54.549 52.037 0.049 0.000 0.776 49 A CB -2.351 16.779 19.000 0.216 0.000 1.028 49 A HN 3.034 nan 8.150 nan 0.000 0.547 50 T N -1.486 113.032 114.554 -0.061 0.000 3.159 50 T HA 0.480 4.883 4.350 0.089 0.000 0.343 50 T C -0.660 173.983 174.700 -0.094 0.000 1.364 50 T CA 0.287 62.340 62.100 -0.078 0.000 1.102 50 T CB 1.345 70.173 68.868 -0.066 0.000 1.263 50 T HN 1.208 nan 8.240 nan 0.000 0.477 51 V N 6.186 126.036 119.914 -0.107 0.000 2.405 51 V HA 0.295 4.468 4.120 0.089 0.000 0.264 51 V C 0.810 176.863 176.094 -0.068 0.000 1.048 51 V CA -0.471 61.764 62.300 -0.108 0.000 0.966 51 V CB 0.280 32.025 31.823 -0.130 0.000 1.015 51 V HN 0.840 nan 8.190 nan 0.000 0.477 52 K N 4.501 124.865 120.400 -0.061 0.000 2.477 52 K HA 0.085 4.458 4.320 0.089 0.000 0.275 52 K C 1.167 177.746 176.600 -0.034 0.000 1.054 52 K CA 0.897 57.157 56.287 -0.046 0.000 1.135 52 K CB -0.027 32.447 32.500 -0.043 0.000 0.854 52 K HN 1.112 nan 8.250 nan 0.000 0.484 53 A N 2.382 125.183 122.820 -0.033 0.000 2.979 53 A HA -0.201 4.172 4.320 0.089 0.000 0.260 53 A C -0.206 177.369 177.584 -0.015 0.000 1.282 53 A CA 0.880 52.900 52.037 -0.028 0.000 0.971 53 A CB -2.023 16.957 19.000 -0.032 0.000 1.124 53 A HN 0.548 nan 8.150 nan 0.000 0.826 54 L N -0.946 120.270 121.223 -0.011 0.000 2.408 54 L HA 0.459 4.852 4.340 0.089 0.000 0.268 54 L C 0.349 177.230 176.870 0.017 0.000 0.986 54 L CA -0.861 53.985 54.840 0.010 0.000 0.820 54 L CB 1.944 44.013 42.059 0.017 0.000 1.303 54 L HN 0.240 nan 8.230 nan 0.000 0.411 55 K N 2.506 122.929 120.400 0.038 0.000 2.258 55 K HA 0.180 4.553 4.320 0.089 0.000 0.264 55 K C -1.643 175.013 176.600 0.094 0.000 1.007 55 K CA -1.448 54.870 56.287 0.051 0.000 0.941 55 K CB 1.032 33.565 32.500 0.055 0.000 0.966 55 K HN 0.233 nan 8.250 nan 0.000 0.480 56 P HA -0.246 nan 4.420 nan 0.000 0.218 56 P C 0.765 178.246 177.300 0.302 0.000 1.148 56 P CA 1.338 64.605 63.100 0.278 0.000 0.822 56 P CB 0.109 32.009 31.700 0.335 0.000 0.784 57 E N -1.208 119.097 120.200 0.175 0.000 2.204 57 E HA -0.119 4.284 4.350 0.089 0.000 0.194 57 E C 1.225 177.910 176.600 0.142 0.000 0.989 57 E CA 1.384 57.863 56.400 0.132 0.000 0.824 57 E CB -1.331 28.418 29.700 0.081 0.000 0.756 57 E HN 0.146 nan 8.360 nan 0.000 0.477 58 T N 1.147 115.783 114.554 0.136 0.000 2.812 58 T HA -0.050 4.353 4.350 0.089 0.000 0.264 58 T C 2.091 176.880 174.700 0.149 0.000 1.042 58 T CA 1.111 63.287 62.100 0.127 0.000 1.140 58 T CB -0.124 68.806 68.868 0.103 0.000 0.870 58 T HN 0.029 nan 8.240 nan 0.000 0.445 59 V N 1.975 121.990 119.914 0.169 0.000 2.332 59 V HA -0.180 3.993 4.120 0.089 0.000 0.248 59 V C 2.662 178.921 176.094 0.275 0.000 1.055 59 V CA 1.717 64.119 62.300 0.170 0.000 1.038 59 V CB -0.579 31.294 31.823 0.083 0.000 0.651 59 V HN 0.257 nan 8.190 nan 0.000 0.450 60 R N 1.220 121.952 120.500 0.386 0.000 2.096 60 R HA -0.051 4.342 4.340 0.089 0.000 0.235 60 R C 2.109 178.515 176.300 0.176 0.000 1.127 60 R CA 1.850 58.135 56.100 0.308 0.000 0.968 60 R CB -1.039 29.352 30.300 0.151 0.000 0.861 60 R HN 0.436 nan 8.270 nan 0.000 0.440 61 A N -0.399 122.510 122.820 0.148 0.000 1.972 61 A HA -0.146 4.227 4.320 0.089 0.000 0.219 61 A C 2.084 179.741 177.584 0.122 0.000 1.169 61 A CA 1.981 54.088 52.037 0.116 0.000 0.635 61 A CB -1.148 17.918 19.000 0.111 0.000 0.810 61 A HN 0.629 nan 8.150 nan 0.000 0.446 62 T N -4.366 110.271 114.554 0.138 0.000 3.072 62 T HA 0.327 4.730 4.350 0.089 0.000 0.266 62 T C 1.415 176.192 174.700 0.128 0.000 1.127 62 T CA 1.363 63.542 62.100 0.133 0.000 1.107 62 T CB -0.069 68.878 68.868 0.132 0.000 0.910 62 T HN 1.668 nan 8.240 nan 0.000 0.513 63 G N 0.667 109.548 108.800 0.135 0.000 2.192 63 G HA2 0.087 4.100 3.960 0.089 0.000 0.193 63 G HA3 0.087 4.100 3.960 0.089 0.000 0.193 63 G C 0.244 175.236 174.900 0.153 0.000 0.999 63 G CA -0.191 44.982 45.100 0.122 0.000 0.659 63 G HN 1.094 nan 8.290 nan 0.000 0.503 64 A N 0.380 123.320 122.820 0.200 0.000 2.488 64 A HA 0.532 4.905 4.320 0.089 0.000 0.249 64 A C 1.026 178.797 177.584 0.313 0.000 1.083 64 A CA 0.966 53.141 52.037 0.229 0.000 0.768 64 A CB 0.299 19.412 19.000 0.188 0.000 1.017 64 A HN 0.166 nan 8.150 nan 0.000 0.496 65 D N 0.592 121.140 120.400 0.247 0.000 2.355 65 D HA 0.208 4.901 4.640 0.089 0.000 0.206 65 D C 0.238 176.758 176.300 0.366 0.000 1.010 65 D CA 0.859 55.004 54.000 0.242 0.000 0.875 65 D CB 0.445 41.325 40.800 0.133 0.000 0.966 65 D HN 0.581 nan 8.370 nan 0.000 0.512 66 I N 0.439 121.195 120.570 0.310 0.000 2.918 66 I HA 0.304 4.527 4.170 0.089 0.000 0.301 66 I C -1.742 174.322 176.117 -0.087 0.000 1.312 66 I CA -0.973 60.471 61.300 0.239 0.000 1.007 66 I CB 2.320 40.371 38.000 0.084 0.000 1.281 66 I HN -0.222 nan 8.210 nan 0.000 0.440 67 I N 3.833 124.223 120.570 -0.301 0.000 3.002 67 I HA 0.593 4.816 4.170 0.089 0.000 0.310 67 I C -1.829 174.085 176.117 -0.337 0.000 1.087 67 I CA -0.965 60.047 61.300 -0.480 0.000 1.017 67 I CB 2.112 39.599 38.000 -0.855 0.000 1.226 67 I HN 0.626 nan 8.210 nan 0.000 0.443 68 L N 2.456 123.500 121.223 -0.299 0.000 2.317 68 L HA 0.884 5.277 4.340 0.089 0.000 0.281 68 L C -0.016 176.756 176.870 -0.163 0.000 1.024 68 L CA -0.067 54.650 54.840 -0.204 0.000 0.810 68 L CB 1.433 43.392 42.059 -0.166 0.000 1.240 68 L HN 0.931 nan 8.230 nan 0.000 0.427 69 G N 2.778 111.515 108.800 -0.106 0.000 2.568 69 G HA2 0.454 4.467 3.960 0.089 0.000 0.313 69 G HA3 0.454 4.467 3.960 0.089 0.000 0.313 69 G C -1.546 173.363 174.900 0.015 0.000 1.227 69 G CA -0.765 44.300 45.100 -0.059 0.000 0.979 69 G HN 0.722 nan 8.290 nan 0.000 0.486 70 N N 0.074 118.819 118.700 0.076 0.000 2.346 70 N HA 0.224 5.017 4.740 0.089 0.000 0.289 70 N C 0.550 176.158 175.510 0.163 0.000 1.027 70 N CA -0.598 52.554 53.050 0.169 0.000 0.864 70 N CB 2.237 40.941 38.487 0.360 0.000 1.370 70 N HN 0.360 nan 8.380 nan 0.000 0.481 71 T N 0.622 115.259 114.554 0.139 0.000 2.684 71 T HA -0.222 4.181 4.350 0.089 0.000 0.267 71 T C 1.559 176.317 174.700 0.097 0.000 1.036 71 T CA 1.453 63.617 62.100 0.106 0.000 1.148 71 T CB -0.357 68.584 68.868 0.122 0.000 0.863 71 T HN 0.531 nan 8.240 nan 0.000 0.436 72 Y N 1.817 122.104 120.300 -0.021 0.000 2.070 72 Y HA -0.266 4.337 4.550 0.088 0.000 0.280 72 Y C 2.629 178.432 175.900 -0.161 0.000 1.148 72 Y CA 1.726 59.734 58.100 -0.152 0.000 1.125 72 Y CB -0.553 37.711 38.460 -0.327 0.000 0.975 72 Y HN 0.414 nan 8.280 nan 0.000 0.492 73 H N -0.378 118.712 119.070 0.034 0.000 2.353 73 H HA -0.117 4.493 4.556 0.091 0.000 0.300 73 H C 2.350 177.624 175.328 -0.091 0.000 1.090 73 H CA 1.833 57.849 56.048 -0.053 0.000 1.327 73 H CB -0.429 29.376 29.762 0.071 0.000 1.383 73 H HN 0.385 nan 8.280 nan 0.000 0.508 74 L N 1.016 122.283 121.223 0.073 0.000 2.217 74 L HA -0.121 4.272 4.340 0.089 0.000 0.211 74 L C 2.811 179.636 176.870 -0.075 0.000 1.107 74 L CA 0.710 55.555 54.840 0.008 0.000 0.783 74 L CB -0.384 41.685 42.059 0.018 0.000 0.919 74 L HN 0.280 nan 8.230 nan 0.000 0.442 75 M N -1.435 118.096 119.600 -0.116 0.000 2.394 75 M HA -0.099 4.434 4.480 0.089 0.000 0.264 75 M C 1.805 177.953 176.300 -0.253 0.000 1.073 75 M CA 1.713 56.914 55.300 -0.165 0.000 1.111 75 M CB -0.269 32.243 32.600 -0.147 0.000 1.401 75 M HN 0.158 nan 8.290 nan 0.000 0.448 76 L N -0.142 120.916 121.223 -0.274 0.000 2.145 76 L HA 0.210 4.603 4.340 0.089 0.000 0.201 76 L C 1.400 178.175 176.870 -0.158 0.000 1.075 76 L CA 0.513 55.176 54.840 -0.294 0.000 0.773 76 L CB 0.013 41.884 42.059 -0.314 0.000 0.936 76 L HN 0.318 nan 8.230 nan 0.000 0.451 77 R N 0.209 120.660 120.500 -0.083 0.000 2.510 77 R HA 0.225 4.618 4.340 0.089 0.000 0.287 77 R C -2.317 173.994 176.300 0.017 0.000 1.084 77 R CA -1.188 54.903 56.100 -0.015 0.000 0.934 77 R CB 2.128 32.450 30.300 0.037 0.000 1.201 77 R HN -0.252 nan 8.270 nan 0.000 0.431 78 P HA 0.178 nan 4.420 nan 0.000 0.255 78 P C -0.161 177.086 177.300 -0.088 0.000 1.248 78 P CA 0.464 63.551 63.100 -0.022 0.000 0.807 78 P CB 0.684 32.386 31.700 0.003 0.000 1.150 79 G N -0.268 108.464 108.800 -0.114 0.000 2.885 79 G HA2 0.093 4.106 3.960 0.089 0.000 0.685 79 G HA3 0.093 4.106 3.960 0.089 0.000 0.685 79 G C 0.599 175.411 174.900 -0.147 0.000 1.216 79 G CA -0.418 44.603 45.100 -0.132 0.000 0.790 79 G HN 0.154 nan 8.290 nan 0.000 0.631 80 A N 1.117 123.860 122.820 -0.128 0.000 1.873 80 A HA 0.148 4.521 4.320 0.089 0.000 0.215 80 A C 2.076 179.586 177.584 -0.123 0.000 1.186 80 A CA 2.399 54.365 52.037 -0.118 0.000 0.616 80 A CB -0.398 18.550 19.000 -0.087 0.000 0.823 80 A HN 0.885 nan 8.150 nan 0.000 0.442 81 E N -0.543 119.594 120.200 -0.104 0.000 2.110 81 E HA -0.171 4.232 4.350 0.089 0.000 0.193 81 E C 2.150 178.684 176.600 -0.110 0.000 0.988 81 E CA 1.377 57.722 56.400 -0.092 0.000 0.804 81 E CB -0.216 29.442 29.700 -0.069 0.000 0.745 81 E HN 0.628 nan 8.360 nan 0.000 0.458 82 R N 0.399 120.822 120.500 -0.130 0.000 2.066 82 R HA -0.076 4.317 4.340 0.089 0.000 0.232 82 R C 2.159 178.323 176.300 -0.227 0.000 1.131 82 R CA 1.297 57.306 56.100 -0.150 0.000 0.955 82 R CB -0.290 29.922 30.300 -0.147 0.000 0.851 82 R HN 0.176 nan 8.270 nan 0.000 0.432 83 I N 0.929 121.317 120.570 -0.304 0.000 2.286 83 I HA -0.243 3.980 4.170 0.089 0.000 0.248 83 I C 2.531 178.508 176.117 -0.234 0.000 1.115 83 I CA 1.211 62.263 61.300 -0.414 0.000 1.392 83 I CB -0.356 37.395 38.000 -0.416 0.000 1.065 83 I HN 0.352 nan 8.210 nan 0.000 0.418 84 A N 0.905 123.624 122.820 -0.168 0.000 1.877 84 A HA -0.228 4.145 4.320 0.089 0.000 0.216 84 A C 2.296 179.824 177.584 -0.094 0.000 1.186 84 A CA 1.620 53.582 52.037 -0.125 0.000 0.620 84 A CB -0.447 18.481 19.000 -0.120 0.000 0.822 84 A HN 0.314 nan 8.150 nan 0.000 0.443 85 K N -0.371 119.974 120.400 -0.092 0.000 2.152 85 K HA -0.023 4.350 4.320 0.089 0.000 0.206 85 K C 1.429 178.000 176.600 -0.048 0.000 1.048 85 K CA 1.226 57.476 56.287 -0.062 0.000 0.933 85 K CB -0.329 32.137 32.500 -0.057 0.000 0.721 85 K HN 0.476 nan 8.250 nan 0.000 0.447 86 L N -0.558 120.622 121.223 -0.072 0.000 2.599 86 L HA 0.076 4.469 4.340 0.089 0.000 0.230 86 L C 1.135 178.012 176.870 0.013 0.000 1.141 86 L CA 0.450 55.275 54.840 -0.024 0.000 0.877 86 L CB 0.106 42.141 42.059 -0.041 0.000 1.009 86 L HN 0.485 nan 8.230 nan 0.000 0.447 87 G N -0.792 108.001 108.800 -0.011 0.000 2.192 87 G HA2 0.018 4.031 3.960 0.089 0.000 0.193 87 G HA3 0.018 4.031 3.960 0.089 0.000 0.193 87 G C 0.494 175.412 174.900 0.030 0.000 0.999 87 G CA -0.320 44.791 45.100 0.018 0.000 0.659 87 G HN 0.773 nan 8.290 nan 0.000 0.503 88 G N -1.589 107.211 108.800 -0.000 0.000 2.629 88 G HA2 0.220 4.233 3.960 0.089 0.000 0.686 88 G HA3 0.220 4.233 3.960 0.089 0.000 0.686 88 G C 0.410 175.363 174.900 0.088 0.000 1.232 88 G CA -0.036 45.083 45.100 0.030 0.000 0.803 88 G HN 1.494 nan 8.290 nan 0.000 0.638 89 L N 0.552 121.818 121.223 0.072 0.000 2.046 89 L HA 0.065 4.458 4.340 0.089 0.000 0.208 89 L C 2.529 179.482 176.870 0.138 0.000 1.077 89 L CA 3.113 58.008 54.840 0.091 0.000 0.747 89 L CB -0.955 41.088 42.059 -0.026 0.000 0.896 89 L HN 0.768 nan 8.230 nan 0.000 0.432 90 H N -1.609 117.556 119.070 0.158 0.000 2.290 90 H HA -0.162 4.446 4.556 0.087 0.000 0.298 90 H C 2.558 177.980 175.328 0.157 0.000 1.087 90 H CA 2.091 58.245 56.048 0.176 0.000 1.291 90 H CB -0.536 29.302 29.762 0.126 0.000 1.369 90 H HN 0.419 nan 8.280 nan 0.000 0.492 91 S N -0.437 115.424 115.700 0.267 0.000 2.368 91 S HA -0.189 4.334 4.470 0.089 0.000 0.225 91 S C 2.039 176.768 174.600 0.215 0.000 1.030 91 S CA 1.053 59.367 58.200 0.190 0.000 0.999 91 S CB -0.505 62.784 63.200 0.147 0.000 0.844 91 S HN 0.349 nan 8.310 nan 0.000 0.459 92 F N 3.166 123.152 119.950 0.059 0.000 2.069 92 F HA -0.098 4.487 4.527 0.096 0.000 0.298 92 F C 2.184 178.008 175.800 0.041 0.000 1.113 92 F CA 2.276 60.298 58.000 0.036 0.000 1.214 92 F CB -0.532 38.478 39.000 0.018 0.000 0.978 92 F HN 0.400 nan 8.300 nan 0.000 0.474 93 M N -1.563 118.083 119.600 0.076 0.000 2.502 93 M HA 0.408 4.941 4.480 0.089 0.000 0.243 93 M C 1.292 177.619 176.300 0.046 0.000 1.130 93 M CA 0.953 56.225 55.300 -0.046 0.000 1.055 93 M CB 0.024 32.629 32.600 0.008 0.000 1.457 93 M HN 0.223 nan 8.290 nan 0.000 0.488 94 G N 1.556 110.422 108.800 0.111 0.000 2.182 94 G HA2 -0.241 3.772 3.960 0.089 0.000 0.248 94 G HA3 -0.241 3.772 3.960 0.089 0.000 0.248 94 G C -0.772 174.254 174.900 0.209 0.000 1.042 94 G CA 0.168 45.342 45.100 0.123 0.000 0.775 94 G HN 0.767 nan 8.290 nan 0.000 0.501 95 W N 1.742 123.076 121.300 0.056 0.000 2.411 95 W HA 0.510 5.213 4.660 0.071 0.000 0.317 95 W C 0.050 176.676 176.519 0.179 0.000 1.030 95 W CA -0.171 57.217 57.345 0.072 0.000 1.239 95 W CB 1.293 30.768 29.460 0.025 0.000 1.304 95 W HN 0.279 nan 8.180 nan 0.000 0.437 96 D N 3.529 123.785 120.400 -0.240 0.000 2.340 96 D HA 0.101 4.795 4.640 0.089 0.000 0.217 96 D C 0.369 176.505 176.300 -0.273 0.000 1.081 96 D CA 0.080 53.991 54.000 -0.148 0.000 0.842 96 D CB 0.357 41.070 40.800 -0.145 0.000 0.934 96 D HN 0.197 nan 8.370 nan 0.000 0.511 97 R N 0.048 120.166 120.500 -0.636 0.000 2.602 97 R HA 0.512 4.905 4.340 0.089 0.000 0.237 97 R C -2.449 174.010 176.300 0.266 0.000 1.219 97 R CA -2.058 53.843 56.100 -0.332 0.000 1.121 97 R CB 0.142 30.078 30.300 -0.605 0.000 1.408 97 R HN -0.042 nan 8.270 nan 0.000 0.559 98 P HA 0.047 nan 4.420 nan 0.000 0.267 98 P C -0.839 176.742 177.300 0.468 0.000 1.200 98 P CA 0.679 63.995 63.100 0.361 0.000 0.772 98 P CB 0.457 32.278 31.700 0.202 0.000 0.855 99 I N 2.554 123.312 120.570 0.314 0.000 2.533 99 I HA 0.362 4.585 4.170 0.089 0.000 0.290 99 I C -0.438 175.679 176.117 0.000 0.000 1.056 99 I CA -0.898 60.452 61.300 0.082 0.000 1.057 99 I CB 1.963 39.926 38.000 -0.062 0.000 1.240 99 I HN 0.167 nan 8.210 nan 0.000 0.423 100 L N 6.360 127.524 121.223 -0.099 0.000 2.295 100 L HA 0.615 5.008 4.340 0.089 0.000 0.285 100 L C -0.143 176.667 176.870 -0.101 0.000 1.035 100 L CA -0.070 54.680 54.840 -0.151 0.000 0.806 100 L CB 1.536 43.425 42.059 -0.284 0.000 1.214 100 L HN 0.707 nan 8.230 nan 0.000 0.426 101 T N -0.068 114.453 114.554 -0.055 0.000 2.779 101 T HA 0.342 4.745 4.350 0.089 0.000 0.280 101 T C -0.322 174.394 174.700 0.028 0.000 0.987 101 T CA -0.876 61.221 62.100 -0.005 0.000 0.966 101 T CB 1.494 70.376 68.868 0.023 0.000 0.933 101 T HN 0.496 nan 8.240 nan 0.000 0.442 102 D N 1.365 121.800 120.400 0.059 0.000 2.357 102 D HA 0.161 4.855 4.640 0.089 0.000 0.242 102 D C 1.434 177.801 176.300 0.111 0.000 1.153 102 D CA -0.303 53.749 54.000 0.087 0.000 0.918 102 D CB 1.466 42.329 40.800 0.105 0.000 1.181 102 D HN 0.635 nan 8.370 nan 0.000 0.435 103 S N 1.090 116.864 115.700 0.124 0.000 2.522 103 S HA 0.158 4.681 4.470 0.089 0.000 0.227 103 S C 1.583 176.356 174.600 0.289 0.000 0.986 103 S CA 0.661 58.984 58.200 0.205 0.000 0.929 103 S CB 0.158 63.495 63.200 0.229 0.000 0.769 103 S HN 0.852 nan 8.310 nan 0.000 0.529 104 G N 0.496 109.411 108.800 0.192 0.000 2.213 104 G HA2 -0.221 3.792 3.960 0.089 0.000 0.236 104 G HA3 -0.221 3.792 3.960 0.089 0.000 0.236 104 G C 1.059 176.002 174.900 0.071 0.000 0.991 104 G CA 0.101 45.310 45.100 0.183 0.000 0.629 104 G HN 0.969 nan 8.290 nan 0.000 0.517 105 G N -0.147 108.604 108.800 -0.082 0.000 2.475 105 G HA2 -0.102 3.911 3.960 0.089 0.000 0.220 105 G HA3 -0.102 3.911 3.960 0.089 0.000 0.220 105 G C 1.371 176.177 174.900 -0.156 0.000 1.125 105 G CA 1.978 46.819 45.100 -0.432 0.000 0.755 105 G HN 0.833 nan 8.290 nan 0.000 0.565 106 Y N 0.484 120.669 120.300 -0.192 0.000 2.205 106 Y HA 0.098 4.700 4.550 0.088 0.000 0.292 106 Y C 2.972 178.735 175.900 -0.228 0.000 1.119 106 Y CA 1.399 59.399 58.100 -0.166 0.000 1.117 106 Y CB -0.276 38.113 38.460 -0.118 0.000 1.037 106 Y HN 0.103 nan 8.280 nan 0.000 0.510 107 Q N 0.109 119.675 119.800 -0.391 0.000 2.152 107 Q HA -0.155 4.238 4.340 0.089 0.000 0.206 107 Q C 2.384 177.705 176.000 -1.132 0.000 0.985 107 Q CA 1.868 57.233 55.803 -0.730 0.000 0.863 107 Q CB -0.840 27.567 28.738 -0.553 0.000 0.904 107 Q HN 0.472 nan 8.270 nan 0.000 0.422 108 V N 0.665 120.013 119.914 -0.943 0.000 2.568 108 V HA -0.220 3.953 4.120 0.089 0.000 0.253 108 V C 2.049 177.806 176.094 -0.560 0.000 1.072 108 V CA 1.321 63.070 62.300 -0.918 0.000 1.084 108 V CB -0.418 31.109 31.823 -0.495 0.000 0.676 108 V HN 0.328 nan 8.190 nan 0.000 0.469 109 M N -1.259 118.082 119.600 -0.431 0.000 2.465 109 M HA 0.136 4.670 4.480 0.089 0.000 0.249 109 M C 1.979 178.092 176.300 -0.312 0.000 1.130 109 M CA 0.721 55.858 55.300 -0.272 0.000 1.067 109 M CB -0.145 32.352 32.600 -0.172 0.000 1.394 109 M HN 0.305 nan 8.290 nan 0.000 0.483 110 S N 0.219 115.627 115.700 -0.488 0.000 2.475 110 S HA 0.249 4.772 4.470 0.089 0.000 0.224 110 S C 1.794 176.224 174.600 -0.284 0.000 1.042 110 S CA 0.455 58.397 58.200 -0.430 0.000 0.935 110 S CB 0.448 63.239 63.200 -0.682 0.000 0.801 110 S HN 0.381 nan 8.310 nan 0.000 0.509 111 L N 0.252 121.267 121.223 -0.347 0.000 2.672 111 L HA 0.312 4.705 4.340 0.089 0.000 0.236 111 L C 0.976 177.845 176.870 -0.001 0.000 1.092 111 L CA -0.078 54.675 54.840 -0.144 0.000 0.887 111 L CB 0.079 42.080 42.059 -0.097 0.000 1.168 111 L HN 0.093 nan 8.230 nan 0.000 0.502 112 S N -0.429 115.241 115.700 -0.049 0.000 2.572 112 S HA 0.075 4.598 4.470 0.089 0.000 0.279 112 S C 1.342 176.024 174.600 0.137 0.000 1.341 112 S CA -0.174 58.127 58.200 0.168 0.000 1.043 112 S CB 1.173 64.473 63.200 0.166 0.000 0.887 112 S HN 0.186 nan 8.310 nan 0.000 0.516 113 S N 3.325 119.136 115.700 0.185 0.000 2.336 113 S HA 0.090 4.613 4.470 0.089 0.000 0.214 113 S C 0.164 174.826 174.600 0.104 0.000 1.032 113 S CA 0.628 58.903 58.200 0.125 0.000 1.001 113 S CB -0.256 63.019 63.200 0.124 0.000 0.953 113 S HN 0.568 nan 8.310 nan 0.000 0.430 114 L N 1.819 123.116 121.223 0.123 0.000 2.362 114 L HA 0.568 4.962 4.340 0.089 0.000 0.271 114 L C 0.127 177.084 176.870 0.145 0.000 1.002 114 L CA -0.220 54.681 54.840 0.101 0.000 0.818 114 L CB 1.000 43.101 42.059 0.071 0.000 1.298 114 L HN 0.344 nan 8.230 nan 0.000 0.420 115 T N -0.936 113.690 114.554 0.120 0.000 2.906 115 T HA 0.657 5.060 4.350 0.089 0.000 0.295 115 T C -0.659 174.113 174.700 0.119 0.000 1.061 115 T CA -0.869 61.322 62.100 0.151 0.000 1.000 115 T CB 2.729 71.671 68.868 0.124 0.000 1.103 115 T HN 0.522 nan 8.240 nan 0.000 0.486 116 K N 1.739 122.223 120.400 0.139 0.000 2.604 116 K HA 0.316 4.689 4.320 0.089 0.000 0.247 116 K C -0.862 175.824 176.600 0.144 0.000 0.956 116 K CA -0.423 55.933 56.287 0.115 0.000 0.896 116 K CB 1.377 33.933 32.500 0.094 0.000 1.131 116 K HN 0.714 nan 8.250 nan 0.000 0.440 117 Q N 1.708 121.593 119.800 0.141 0.000 2.230 117 Q HA 0.382 4.775 4.340 0.089 0.000 0.253 117 Q C -0.630 175.479 176.000 0.182 0.000 0.919 117 Q CA -0.546 55.371 55.803 0.190 0.000 0.908 117 Q CB 1.919 30.762 28.738 0.175 0.000 1.245 117 Q HN 0.745 nan 8.270 nan 0.000 0.437 118 S N -0.182 115.669 115.700 0.251 0.000 2.656 118 S HA 0.198 4.721 4.470 0.089 0.000 0.273 118 S C 0.356 175.169 174.600 0.355 0.000 1.168 118 S CA -0.803 57.530 58.200 0.222 0.000 0.817 118 S CB 1.325 64.622 63.200 0.162 0.000 1.146 118 S HN 0.639 nan 8.310 nan 0.000 0.475 119 E N 0.687 121.057 120.200 0.283 0.000 2.153 119 E HA -0.131 4.272 4.350 0.089 0.000 0.194 119 E C 1.580 178.478 176.600 0.498 0.000 0.988 119 E CA 1.960 58.587 56.400 0.378 0.000 0.811 119 E CB -0.178 29.653 29.700 0.218 0.000 0.746 119 E HN 0.688 nan 8.360 nan 0.000 0.466 120 E N -0.737 119.629 120.200 0.275 0.000 2.152 120 E HA 0.090 4.493 4.350 0.089 0.000 0.192 120 E C 0.706 177.299 176.600 -0.012 0.000 0.983 120 E CA 1.086 57.563 56.400 0.129 0.000 0.818 120 E CB 0.111 29.852 29.700 0.069 0.000 0.758 120 E HN 0.285 nan 8.360 nan 0.000 0.467 121 G N -1.694 107.154 108.800 0.079 0.000 2.398 121 G HA2 0.162 4.175 3.960 0.089 0.000 0.251 121 G HA3 0.162 4.175 3.960 0.089 0.000 0.251 121 G C -1.652 173.337 174.900 0.148 0.000 1.277 121 G CA -0.333 44.701 45.100 -0.111 0.000 0.927 121 G HN 0.363 nan 8.290 nan 0.000 0.477 122 V N 1.285 121.282 119.914 0.138 0.000 2.577 122 V HA 0.783 4.956 4.120 0.089 0.000 0.303 122 V C 0.208 176.467 176.094 0.274 0.000 1.042 122 V CA 0.582 63.024 62.300 0.237 0.000 0.872 122 V CB 1.522 33.517 31.823 0.286 0.000 0.998 122 V HN 1.724 nan 8.190 nan 0.000 0.423 123 T N 4.318 119.023 114.554 0.251 0.000 2.902 123 T HA 0.880 5.283 4.350 0.089 0.000 0.283 123 T C -0.689 174.226 174.700 0.358 0.000 1.009 123 T CA -0.424 61.818 62.100 0.237 0.000 1.051 123 T CB 1.535 70.457 68.868 0.090 0.000 0.999 123 T HN 1.296 nan 8.240 nan 0.000 0.474 124 F N -1.609 118.384 119.950 0.072 0.000 2.773 124 F HA 0.780 5.359 4.527 0.088 0.000 0.314 124 F C -1.683 174.148 175.800 0.052 0.000 1.160 124 F CA -1.472 56.577 58.000 0.082 0.000 0.920 124 F CB 1.314 40.400 39.000 0.144 0.000 1.323 124 F HN 0.627 nan 8.300 nan 0.000 0.457 125 K N 1.256 121.709 120.400 0.089 0.000 2.316 125 K HA 0.658 5.032 4.320 0.089 0.000 0.251 125 K C -0.731 175.997 176.600 0.214 0.000 0.934 125 K CA -0.917 55.350 56.287 -0.032 0.000 0.802 125 K CB 2.305 34.796 32.500 -0.015 0.000 1.171 125 K HN 0.786 nan 8.250 nan 0.000 0.426 126 S N 0.393 116.188 115.700 0.159 0.000 2.618 126 S HA 0.412 4.935 4.470 0.089 0.000 0.284 126 S C -0.317 174.414 174.600 0.218 0.000 1.102 126 S CA -0.108 58.239 58.200 0.245 0.000 0.984 126 S CB 0.200 63.510 63.200 0.182 0.000 1.280 126 S HN 0.819 nan 8.310 nan 0.000 0.525 133 H N 3.288 121.967 119.070 -0.651 0.000 2.821 133 H HA 0.490 5.099 4.556 0.089 0.000 0.373 133 H C -0.875 174.212 175.328 -0.402 0.000 1.165 133 H CA -0.815 54.848 56.048 -0.642 0.000 1.154 133 H CB 2.137 31.304 29.762 -0.992 0.000 1.765 133 H HN 0.534 nan 8.280 nan 0.000 0.549 134 M N 2.330 121.933 119.600 0.004 0.000 2.456 134 M HA 0.473 5.006 4.480 0.089 0.000 0.324 134 M C -2.085 174.287 176.300 0.119 0.000 1.124 134 M CA -0.861 54.490 55.300 0.085 0.000 0.959 134 M CB 1.368 33.970 32.600 0.003 0.000 1.692 134 M HN 0.348 nan 8.290 nan 0.000 0.444 135 L N 4.192 125.466 121.223 0.085 0.000 2.439 135 L HA 0.821 5.214 4.340 0.089 0.000 0.270 135 L C -1.148 175.403 176.870 -0.532 0.000 0.972 135 L CA 0.338 55.090 54.840 -0.146 0.000 0.836 135 L CB 1.843 43.916 42.059 0.024 0.000 1.255 135 L HN 0.989 nan 8.230 nan 0.000 0.404 136 S N 3.582 118.841 115.700 -0.734 0.000 2.709 136 S HA 0.747 5.270 4.470 0.089 0.000 0.302 136 S C -2.461 171.492 174.600 -1.078 0.000 1.127 136 S CA -1.373 56.292 58.200 -0.892 0.000 0.905 136 S CB 1.773 64.708 63.200 -0.442 0.000 1.151 136 S HN 0.366 nan 8.310 nan 0.000 0.510 137 P HA -0.066 nan 4.420 nan 0.000 0.215 137 P C 0.937 178.107 177.300 -0.216 0.000 1.157 137 P CA 1.419 64.309 63.100 -0.349 0.000 0.868 137 P CB -0.018 31.603 31.700 -0.131 0.000 0.788 138 E N -0.920 119.163 120.200 -0.194 0.000 2.051 138 E HA -0.203 4.200 4.350 0.089 0.000 0.192 138 E C 2.142 178.671 176.600 -0.117 0.000 0.991 138 E CA 1.148 57.484 56.400 -0.107 0.000 0.799 138 E CB -0.626 29.021 29.700 -0.088 0.000 0.748 138 E HN 0.004 nan 8.360 nan 0.000 0.449 139 R N 0.402 120.789 120.500 -0.188 0.000 2.092 139 R HA 0.007 4.400 4.340 0.089 0.000 0.231 139 R C 2.263 178.481 176.300 -0.136 0.000 1.119 139 R CA 1.618 57.628 56.100 -0.151 0.000 0.970 139 R CB -0.844 29.354 30.300 -0.170 0.000 0.864 139 R HN 0.156 nan 8.270 nan 0.000 0.440 140 S N -0.207 115.358 115.700 -0.225 0.000 2.356 140 S HA -0.051 4.472 4.470 0.089 0.000 0.223 140 S C 1.855 176.465 174.600 0.017 0.000 1.032 140 S CA 1.264 59.401 58.200 -0.106 0.000 1.005 140 S CB -0.229 62.908 63.200 -0.105 0.000 0.867 140 S HN 0.312 nan 8.310 nan 0.000 0.449 141 I N 2.044 122.634 120.570 0.033 0.000 2.208 141 I HA -0.134 4.089 4.170 0.089 0.000 0.245 141 I C 2.607 178.789 176.117 0.108 0.000 1.097 141 I CA 1.657 63.025 61.300 0.113 0.000 1.363 141 I CB -1.585 36.496 38.000 0.136 0.000 1.051 141 I HN 0.576 nan 8.210 nan 0.000 0.413 142 E N 1.237 121.470 120.200 0.056 0.000 2.110 142 E HA -0.206 4.198 4.350 0.089 0.000 0.193 142 E C 2.408 179.059 176.600 0.086 0.000 0.988 142 E CA 1.105 57.553 56.400 0.079 0.000 0.804 142 E CB -0.019 29.697 29.700 0.027 0.000 0.745 142 E HN 0.449 nan 8.360 nan 0.000 0.458 143 I N 0.949 121.540 120.570 0.035 0.000 2.226 143 I HA -0.297 3.926 4.170 0.089 0.000 0.245 143 I C 2.580 178.716 176.117 0.031 0.000 1.100 143 I CA 1.287 62.595 61.300 0.012 0.000 1.374 143 I CB -0.230 37.767 38.000 -0.004 0.000 1.057 143 I HN 0.195 nan 8.210 nan 0.000 0.413 144 Q N -0.563 119.280 119.800 0.072 0.000 2.170 144 Q HA -0.273 4.120 4.340 0.089 0.000 0.203 144 Q C 2.085 178.145 176.000 0.101 0.000 0.976 144 Q CA 1.628 57.483 55.803 0.087 0.000 0.858 144 Q CB -0.302 28.510 28.738 0.123 0.000 0.907 144 Q HN 0.573 nan 8.270 nan 0.000 0.433 145 H N 0.877 119.970 119.070 0.038 0.000 2.326 145 H HA -0.046 4.563 4.556 0.089 0.000 0.301 145 H C 1.768 177.101 175.328 0.008 0.000 1.081 145 H CA 1.407 57.466 56.048 0.018 0.000 1.334 145 H CB -0.214 29.540 29.762 -0.013 0.000 1.385 145 H HN 0.111 nan 8.280 nan 0.000 0.504 146 L N -0.101 120.991 121.223 -0.218 0.000 2.131 146 L HA -0.158 4.235 4.340 0.089 0.000 0.210 146 L C 2.389 179.152 176.870 -0.178 0.000 1.092 146 L CA 0.990 55.682 54.840 -0.247 0.000 0.759 146 L CB -0.342 41.650 42.059 -0.112 0.000 0.903 146 L HN 0.325 nan 8.230 nan 0.000 0.435 147 L N -0.514 120.649 121.223 -0.100 0.000 2.291 147 L HA 0.027 4.420 4.340 0.089 0.000 0.214 147 L C 1.418 178.278 176.870 -0.015 0.000 1.120 147 L CA 0.692 55.496 54.840 -0.060 0.000 0.799 147 L CB -0.620 41.422 42.059 -0.029 0.000 0.925 147 L HN 0.511 nan 8.230 nan 0.000 0.446 148 G N 0.534 109.319 108.800 -0.025 0.000 2.171 148 G HA2 -0.275 3.738 3.960 0.089 0.000 0.238 148 G HA3 -0.275 3.738 3.960 0.089 0.000 0.238 148 G C 0.309 175.322 174.900 0.188 0.000 1.039 148 G CA 0.377 45.514 45.100 0.063 0.000 0.759 148 G HN 0.326 nan 8.290 nan 0.000 0.501 149 S N -0.671 115.109 115.700 0.133 0.000 2.560 149 S HA 0.296 4.819 4.470 0.089 0.000 0.284 149 S C 1.385 176.098 174.600 0.188 0.000 1.327 149 S CA 0.691 58.979 58.200 0.147 0.000 1.055 149 S CB 0.518 63.776 63.200 0.097 0.000 0.868 149 S HN 0.296 nan 8.310 nan 0.000 0.506 150 D N 2.742 123.256 120.400 0.190 0.000 2.201 150 D HA 0.147 4.840 4.640 0.089 0.000 0.209 150 D C 0.210 176.578 176.300 0.114 0.000 0.961 150 D CA 0.957 55.059 54.000 0.170 0.000 0.861 150 D CB 0.200 41.111 40.800 0.185 0.000 0.997 150 D HN 0.503 nan 8.370 nan 0.000 0.486 151 I N 2.221 122.797 120.570 0.010 0.000 2.382 151 I HA 0.149 4.372 4.170 0.089 0.000 0.285 151 I C -0.521 175.519 176.117 -0.129 0.000 1.007 151 I CA -0.568 60.640 61.300 -0.154 0.000 1.142 151 I CB 2.346 40.083 38.000 -0.439 0.000 1.289 151 I HN -0.349 nan 8.210 nan 0.000 0.453 152 V N 6.844 126.732 119.914 -0.043 0.000 2.465 152 V HA 0.361 4.534 4.120 0.089 0.000 0.279 152 V C 0.427 176.499 176.094 -0.037 0.000 1.045 152 V CA -0.474 61.843 62.300 0.029 0.000 0.938 152 V CB 1.433 33.376 31.823 0.201 0.000 0.986 152 V HN 0.571 nan 8.190 nan 0.000 0.467 153 M N 3.615 123.220 119.600 0.008 0.000 2.264 153 M HA 0.534 5.067 4.480 0.089 0.000 0.352 153 M C 0.325 176.660 176.300 0.058 0.000 1.173 153 M CA -0.532 54.781 55.300 0.021 0.000 1.075 153 M CB 1.283 33.909 32.600 0.042 0.000 1.621 153 M HN 0.737 nan 8.290 nan 0.000 0.457 154 A N 2.798 125.628 122.820 0.017 0.000 2.466 154 A HA 0.276 4.649 4.320 0.089 0.000 0.238 154 A C -0.542 177.128 177.584 0.143 0.000 1.074 154 A CA -0.229 51.856 52.037 0.080 0.000 0.774 154 A CB -0.018 18.971 19.000 -0.019 0.000 1.015 154 A HN 0.736 nan 8.150 nan 0.000 0.498 155 F N 2.673 122.664 119.950 0.069 0.000 2.444 155 F HA 0.374 4.953 4.527 0.088 0.000 0.360 155 F C 0.321 176.259 175.800 0.230 0.000 1.106 155 F CA -0.155 57.889 58.000 0.074 0.000 1.170 155 F CB 0.447 39.419 39.000 -0.047 0.000 1.113 155 F HN 0.765 nan 8.300 nan 0.000 0.521 156 D N 3.821 124.055 120.400 -0.276 0.000 2.727 156 D HA 0.271 4.964 4.640 0.089 0.000 0.264 156 D C -1.493 174.734 176.300 -0.122 0.000 1.101 156 D CA -0.738 53.234 54.000 -0.048 0.000 1.122 156 D CB 1.359 42.119 40.800 -0.066 0.000 1.390 156 D HN 0.573 nan 8.370 nan 0.000 0.606 157 E N -0.672 119.498 120.200 -0.051 0.000 2.218 157 E HA 0.379 4.782 4.350 0.089 0.000 0.263 157 E C -1.454 175.120 176.600 -0.043 0.000 0.879 157 E CA -0.860 55.511 56.400 -0.049 0.000 0.762 157 E CB 1.461 31.088 29.700 -0.120 0.000 1.166 157 E HN 0.503 nan 8.360 nan 0.000 0.415 158 C N 5.320 124.625 119.300 0.007 0.000 2.289 158 C HA 0.334 4.847 4.460 0.089 0.000 0.340 158 C C 0.276 175.299 174.990 0.055 0.000 1.152 158 C CA -0.233 58.810 59.018 0.042 0.000 1.650 158 C CB -1.272 26.571 27.740 0.172 0.000 2.203 158 C HN 0.716 nan 8.230 nan 0.000 0.511 159 T N 9.290 123.861 114.554 0.029 0.000 2.867 159 T HA 0.156 4.559 4.350 0.089 0.000 0.297 159 T C -2.089 172.660 174.700 0.082 0.000 0.989 159 T CA -0.061 62.067 62.100 0.046 0.000 1.159 159 T CB 0.315 69.213 68.868 0.050 0.000 0.928 159 T HN 0.601 nan 8.240 nan 0.000 0.538 160 P HA 0.157 nan 4.420 nan 0.000 0.270 160 P C -1.210 176.168 177.300 0.130 0.000 1.223 160 P CA -0.325 62.833 63.100 0.097 0.000 0.785 160 P CB 0.323 32.055 31.700 0.054 0.000 0.923 161 Y N 2.984 123.295 120.300 0.019 0.000 2.376 161 Y HA 0.495 5.098 4.550 0.089 0.000 0.340 161 Y C -2.256 173.650 175.900 0.011 0.000 0.965 161 Y CA -2.343 55.760 58.100 0.005 0.000 1.078 161 Y CB 1.010 39.460 38.460 -0.017 0.000 1.193 161 Y HN 0.346 nan 8.280 nan 0.000 0.452 162 P HA 0.661 nan 4.420 nan 0.000 0.276 162 P C -1.735 175.435 177.300 -0.216 0.000 1.261 162 P CA -0.554 62.048 63.100 -0.831 0.000 0.800 162 P CB 1.646 32.882 31.700 -0.773 0.000 1.066 163 A N 0.244 123.038 122.820 -0.042 0.000 2.486 163 A HA 0.598 4.971 4.320 0.089 0.000 0.300 163 A C 0.086 177.785 177.584 0.191 0.000 1.048 163 A CA -0.528 51.560 52.037 0.084 0.000 0.696 163 A CB 0.938 20.020 19.000 0.137 0.000 1.278 163 A HN 0.670 nan 8.150 nan 0.000 0.405 164 T N 0.301 114.909 114.554 0.091 0.000 2.900 164 T HA 0.378 4.781 4.350 0.089 0.000 0.307 164 T C -1.825 172.850 174.700 -0.041 0.000 1.065 164 T CA -0.847 61.274 62.100 0.036 0.000 1.105 164 T CB 0.553 69.410 68.868 -0.019 0.000 0.979 164 T HN 0.252 nan 8.240 nan 0.000 0.544 165 P HA -0.128 nan 4.420 nan 0.000 0.216 165 P C 1.951 179.094 177.300 -0.261 0.000 1.150 165 P CA 1.185 63.917 63.100 -0.614 0.000 0.843 165 P CB -0.068 31.215 31.700 -0.696 0.000 0.787 166 S N -0.777 114.826 115.700 -0.162 0.000 2.356 166 S HA -0.162 4.361 4.470 0.089 0.000 0.223 166 S C 2.024 176.588 174.600 -0.059 0.000 1.032 166 S CA 1.033 59.174 58.200 -0.098 0.000 1.005 166 S CB -0.530 62.625 63.200 -0.075 0.000 0.867 166 S HN -0.026 nan 8.310 nan 0.000 0.449 167 R N 0.953 121.432 120.500 -0.035 0.000 2.075 167 R HA 0.058 4.451 4.340 0.089 0.000 0.232 167 R C 2.633 178.939 176.300 0.010 0.000 1.126 167 R CA 1.230 57.324 56.100 -0.010 0.000 0.963 167 R CB -1.032 29.271 30.300 0.006 0.000 0.858 167 R HN 0.545 nan 8.270 nan 0.000 0.435 168 A N 1.571 124.422 122.820 0.051 0.000 1.902 168 A HA -0.060 4.313 4.320 0.089 0.000 0.217 168 A C 2.434 180.047 177.584 0.050 0.000 1.181 168 A CA 1.670 53.774 52.037 0.111 0.000 0.623 168 A CB -0.492 18.700 19.000 0.320 0.000 0.818 168 A HN 0.359 nan 8.150 nan 0.000 0.443 169 A N -0.598 122.222 122.820 -0.001 0.000 1.877 169 A HA -0.068 4.305 4.320 0.089 0.000 0.216 169 A C 2.458 180.018 177.584 -0.039 0.000 1.186 169 A CA 2.056 54.079 52.037 -0.024 0.000 0.620 169 A CB -0.978 17.989 19.000 -0.056 0.000 0.822 169 A HN 0.439 nan 8.150 nan 0.000 0.443 170 S N -0.435 115.236 115.700 -0.047 0.000 2.370 170 S HA -0.167 4.357 4.470 0.089 0.000 0.226 170 S C 2.361 176.904 174.600 -0.096 0.000 1.033 170 S CA 1.575 59.736 58.200 -0.065 0.000 1.011 170 S CB -0.387 62.781 63.200 -0.055 0.000 0.852 170 S HN 0.700 nan 8.310 nan 0.000 0.457 171 S N 1.102 116.753 115.700 -0.081 0.000 2.356 171 S HA -0.079 4.444 4.470 0.089 0.000 0.223 171 S C 1.996 176.512 174.600 -0.141 0.000 1.032 171 S CA 1.288 59.418 58.200 -0.116 0.000 1.005 171 S CB -0.398 62.766 63.200 -0.060 0.000 0.867 171 S HN 0.435 nan 8.310 nan 0.000 0.449 172 M N 1.308 120.862 119.600 -0.076 0.000 2.117 172 M HA -0.111 4.422 4.480 0.089 0.000 0.262 172 M C 1.793 178.039 176.300 -0.090 0.000 1.065 172 M CA 1.912 57.173 55.300 -0.064 0.000 1.114 172 M CB -1.134 31.460 32.600 -0.010 0.000 1.361 172 M HN 0.401 nan 8.290 nan 0.000 0.408 173 E N -0.276 119.871 120.200 -0.089 0.000 2.085 173 E HA -0.253 4.150 4.350 0.089 0.000 0.194 173 E C 2.129 178.637 176.600 -0.154 0.000 0.994 173 E CA 1.708 58.055 56.400 -0.088 0.000 0.801 173 E CB -0.281 29.377 29.700 -0.070 0.000 0.743 173 E HN 0.529 nan 8.360 nan 0.000 0.453 174 R N 0.593 120.936 120.500 -0.261 0.000 2.073 174 R HA -0.118 4.275 4.340 0.089 0.000 0.234 174 R C 2.306 178.236 176.300 -0.616 0.000 1.134 174 R CA 1.745 57.543 56.100 -0.504 0.000 0.952 174 R CB -0.148 29.752 30.300 -0.667 0.000 0.850 174 R HN -0.021 nan 8.270 nan 0.000 0.433 175 S N 0.382 115.831 115.700 -0.420 0.000 2.370 175 S HA -0.141 4.383 4.470 0.089 0.000 0.226 175 S C 1.842 176.430 174.600 -0.020 0.000 1.033 175 S CA 1.499 59.580 58.200 -0.197 0.000 1.011 175 S CB -0.103 63.028 63.200 -0.115 0.000 0.852 175 S HN 0.307 nan 8.310 nan 0.000 0.457 176 M N 1.052 120.632 119.600 -0.033 0.000 2.175 176 M HA 0.022 4.555 4.480 0.089 0.000 0.264 176 M C 2.016 178.378 176.300 0.102 0.000 1.063 176 M CA 1.274 56.604 55.300 0.051 0.000 1.119 176 M CB -1.206 31.415 32.600 0.036 0.000 1.377 176 M HN 0.261 nan 8.290 nan 0.000 0.415 177 R N -1.131 119.401 120.500 0.054 0.000 2.092 177 R HA -0.174 4.219 4.340 0.089 0.000 0.231 177 R C 2.086 178.573 176.300 0.311 0.000 1.119 177 R CA 1.267 57.446 56.100 0.132 0.000 0.970 177 R CB -0.267 30.079 30.300 0.077 0.000 0.864 177 R HN 0.381 nan 8.270 nan 0.000 0.440 178 W N 0.577 121.942 121.300 0.108 0.000 2.402 178 W HA 0.062 4.775 4.660 0.088 0.000 0.286 178 W C 2.331 178.945 176.519 0.159 0.000 1.221 178 W CA 0.436 57.871 57.345 0.149 0.000 1.257 178 W CB -0.813 28.756 29.460 0.180 0.000 1.120 178 W HN 0.167 nan 8.180 nan 0.000 0.551 179 A N 0.370 123.405 122.820 0.357 0.000 1.898 179 A HA -0.211 4.162 4.320 0.089 0.000 0.216 179 A C 2.044 179.853 177.584 0.374 0.000 1.181 179 A CA 2.236 54.467 52.037 0.324 0.000 0.620 179 A CB -0.609 18.541 19.000 0.249 0.000 0.819 179 A HN 0.106 nan 8.150 nan 0.000 0.442 180 K N 0.229 120.798 120.400 0.281 0.000 2.057 180 K HA -0.056 4.317 4.320 0.089 0.000 0.206 180 K C 2.022 178.726 176.600 0.173 0.000 1.050 180 K CA 1.637 58.042 56.287 0.195 0.000 0.935 180 K CB -0.365 32.224 32.500 0.148 0.000 0.715 180 K HN 0.434 nan 8.250 nan 0.000 0.439 181 R N -0.154 120.468 120.500 0.203 0.000 2.092 181 R HA 0.003 4.397 4.340 0.089 0.000 0.231 181 R C 2.356 178.746 176.300 0.150 0.000 1.119 181 R CA 1.504 57.699 56.100 0.159 0.000 0.970 181 R CB -0.213 30.184 30.300 0.162 0.000 0.864 181 R HN 0.150 nan 8.270 nan 0.000 0.440 182 S N 0.468 116.291 115.700 0.205 0.000 2.368 182 S HA -0.145 4.378 4.470 0.089 0.000 0.224 182 S C 1.787 176.511 174.600 0.206 0.000 1.029 182 S CA 1.288 59.612 58.200 0.207 0.000 0.988 182 S CB -0.185 63.165 63.200 0.250 0.000 0.838 182 S HN 0.192 nan 8.310 nan 0.000 0.462 183 R N 2.217 122.832 120.500 0.192 0.000 2.083 183 R HA -0.105 4.288 4.340 0.089 0.000 0.237 183 R C 1.347 177.713 176.300 0.111 0.000 1.137 183 R CA 2.032 58.177 56.100 0.075 0.000 0.951 183 R CB -1.148 29.084 30.300 -0.114 0.000 0.851 183 R HN 0.229 nan 8.270 nan 0.000 0.434 184 D N 0.129 120.583 120.400 0.091 0.000 2.117 184 D HA -0.080 4.613 4.640 0.089 0.000 0.197 184 D C 1.735 178.086 176.300 0.084 0.000 0.987 184 D CA 1.795 55.840 54.000 0.074 0.000 0.829 184 D CB -0.479 40.355 40.800 0.056 0.000 0.961 184 D HN 0.395 nan 8.370 nan 0.000 0.460 185 A N 0.352 123.232 122.820 0.100 0.000 1.902 185 A HA -0.164 4.210 4.320 0.089 0.000 0.217 185 A C 2.122 179.767 177.584 0.100 0.000 1.181 185 A CA 1.034 53.116 52.037 0.075 0.000 0.623 185 A CB -1.008 18.033 19.000 0.068 0.000 0.818 185 A HN 0.263 nan 8.150 nan 0.000 0.443 186 F N 1.221 121.172 119.950 0.001 0.000 2.102 186 F HA -0.183 4.396 4.527 0.088 0.000 0.298 186 F C 1.682 177.463 175.800 -0.031 0.000 1.105 186 F CA 2.156 60.152 58.000 -0.006 0.000 1.239 186 F CB -0.126 38.892 39.000 0.030 0.000 0.991 186 F HN 0.225 nan 8.300 nan 0.000 0.474 187 D N -0.431 120.093 120.400 0.207 0.000 2.264 187 D HA -0.117 4.576 4.640 0.089 0.000 0.208 187 D C 2.344 178.619 176.300 -0.041 0.000 0.966 187 D CA 1.162 55.204 54.000 0.071 0.000 0.864 187 D CB -0.239 40.620 40.800 0.098 0.000 0.933 187 D HN 0.249 nan 8.370 nan 0.000 0.499 188 S N -0.158 115.518 115.700 -0.041 0.000 2.481 188 S HA -0.043 4.480 4.470 0.089 0.000 0.231 188 S C 1.169 175.698 174.600 -0.118 0.000 0.996 188 S CA 0.096 58.258 58.200 -0.062 0.000 0.942 188 S CB 0.291 63.468 63.200 -0.038 0.000 0.768 188 S HN 0.090 nan 8.310 nan 0.000 0.520 189 R N 1.807 122.189 120.500 -0.197 0.000 2.280 189 R HA 0.246 4.640 4.340 0.089 0.000 0.326 189 R C 0.856 176.983 176.300 -0.289 0.000 1.080 189 R CA -0.198 55.734 56.100 -0.278 0.000 1.002 189 R CB 0.195 30.239 30.300 -0.425 0.000 1.136 189 R HN 0.087 nan 8.270 nan 0.000 0.509 190 K N 1.680 121.966 120.400 -0.189 0.000 2.032 190 K HA -0.334 4.039 4.320 0.089 0.000 0.218 190 K C 1.405 177.912 176.600 -0.156 0.000 1.054 190 K CA 2.353 58.553 56.287 -0.145 0.000 0.941 190 K CB -0.006 32.441 32.500 -0.090 0.000 0.720 190 K HN 0.635 nan 8.250 nan 0.000 0.449 191 E N 1.082 121.197 120.200 -0.141 0.000 2.097 191 E HA -0.306 4.097 4.350 0.089 0.000 0.196 191 E C 2.280 178.811 176.600 -0.116 0.000 1.000 191 E CA 1.588 57.938 56.400 -0.084 0.000 0.804 191 E CB 0.030 29.727 29.700 -0.005 0.000 0.740 191 E HN 0.346 nan 8.360 nan 0.000 0.454 192 Q N -0.209 119.436 119.800 -0.259 0.000 2.046 192 Q HA -0.127 4.266 4.340 0.089 0.000 0.200 192 Q C 2.107 177.772 176.000 -0.559 0.000 0.975 192 Q CA 1.397 56.994 55.803 -0.344 0.000 0.836 192 Q CB -0.216 28.211 28.738 -0.518 0.000 0.896 192 Q HN 0.352 nan 8.270 nan 0.000 0.428 193 A N 0.685 123.113 122.820 -0.654 0.000 1.972 193 A HA -0.208 4.165 4.320 0.089 0.000 0.219 193 A C 1.637 179.157 177.584 -0.107 0.000 1.169 193 A CA 1.693 53.436 52.037 -0.490 0.000 0.635 193 A CB -0.383 18.456 19.000 -0.268 0.000 0.810 193 A HN 0.540 nan 8.150 nan 0.000 0.446 194 E N -0.858 119.289 120.200 -0.090 0.000 2.385 194 E HA 0.002 4.405 4.350 0.089 0.000 0.194 194 E C 0.947 177.567 176.600 0.034 0.000 1.013 194 E CA 0.439 56.836 56.400 -0.004 0.000 0.866 194 E CB 0.075 29.766 29.700 -0.015 0.000 0.832 194 E HN 0.577 nan 8.360 nan 0.000 0.500 195 N N -0.302 118.414 118.700 0.027 0.000 2.317 195 N HA 0.133 4.926 4.740 0.089 0.000 0.199 195 N C 0.075 175.658 175.510 0.121 0.000 1.145 195 N CA 0.193 53.282 53.050 0.065 0.000 0.882 195 N CB 1.166 39.677 38.487 0.041 0.000 1.113 195 N HN -0.034 nan 8.380 nan 0.000 0.486 196 A N 0.494 123.408 122.820 0.156 0.000 2.312 196 A HA 0.879 5.253 4.320 0.089 0.000 0.310 196 A C -0.767 177.058 177.584 0.402 0.000 1.139 196 A CA -0.435 51.760 52.037 0.263 0.000 0.886 196 A CB 1.281 20.456 19.000 0.292 0.000 1.350 196 A HN 0.105 nan 8.150 nan 0.000 0.479 197 A N -0.456 122.541 122.820 0.294 0.000 2.384 197 A HA 0.762 5.135 4.320 0.089 0.000 0.312 197 A C -1.137 176.367 177.584 -0.135 0.000 1.113 197 A CA -0.516 51.558 52.037 0.061 0.000 0.779 197 A CB 1.188 20.101 19.000 -0.145 0.000 1.307 197 A HN 0.947 nan 8.150 nan 0.000 0.436 198 L N 1.361 122.352 121.223 -0.387 0.000 2.381 198 L HA 0.599 4.992 4.340 0.089 0.000 0.274 198 L C -1.818 175.095 176.870 0.073 0.000 0.988 198 L CA -0.423 54.165 54.840 -0.421 0.000 0.824 198 L CB 1.354 42.803 42.059 -1.017 0.000 1.263 198 L HN 0.687 nan 8.230 nan 0.000 0.410 199 F N 1.810 121.607 119.950 -0.255 0.000 2.443 199 F HA 0.610 5.191 4.527 0.090 0.000 0.335 199 F C 0.934 176.376 175.800 -0.597 0.000 1.104 199 F CA -0.934 56.863 58.000 -0.337 0.000 1.013 199 F CB 2.020 40.902 39.000 -0.196 0.000 1.136 199 F HN 0.387 nan 8.300 nan 0.000 0.470 200 G N 2.937 111.117 108.800 -1.034 0.000 2.451 200 G HA2 0.632 4.645 3.960 0.089 0.000 0.303 200 G HA3 0.632 4.645 3.960 0.089 0.000 0.303 200 G C -0.991 173.569 174.900 -0.566 0.000 1.166 200 G CA -0.579 43.650 45.100 -1.452 0.000 0.884 200 G HN 0.534 nan 8.290 nan 0.000 0.514 201 I N 0.561 120.907 120.570 -0.373 0.000 2.410 201 I HA 0.224 4.447 4.170 0.089 0.000 0.286 201 I C 0.151 176.191 176.117 -0.129 0.000 1.009 201 I CA -0.511 60.672 61.300 -0.196 0.000 1.111 201 I CB 2.005 39.910 38.000 -0.158 0.000 1.262 201 I HN 0.412 nan 8.210 nan 0.000 0.443 202 Q N 5.811 125.558 119.800 -0.089 0.000 2.304 202 Q HA 0.231 4.624 4.340 0.089 0.000 0.260 202 Q C -0.808 175.159 176.000 -0.055 0.000 0.965 202 Q CA -0.120 55.654 55.803 -0.047 0.000 0.898 202 Q CB 1.112 29.832 28.738 -0.029 0.000 1.196 202 Q HN 0.531 nan 8.270 nan 0.000 0.402 203 Q N 1.078 120.860 119.800 -0.030 0.000 3.274 203 Q HA 0.555 4.948 4.340 0.089 0.000 0.303 203 Q C 0.009 176.021 176.000 0.019 0.000 1.005 203 Q CA 0.033 55.823 55.803 -0.022 0.000 0.831 203 Q CB 1.570 30.288 28.738 -0.033 0.000 1.538 203 Q HN 0.942 nan 8.270 nan 0.000 0.481 204 G N -0.234 108.594 108.800 0.046 0.000 2.164 204 G HA2 -0.168 3.846 3.960 0.089 0.000 0.154 204 G HA3 -0.168 3.846 3.960 0.089 0.000 0.154 204 G C 0.336 175.327 174.900 0.152 0.000 1.014 204 G CA 0.975 46.142 45.100 0.112 0.000 0.683 204 G HN 0.766 nan 8.290 nan 0.000 0.500 205 S N -2.303 113.444 115.700 0.078 0.000 3.949 205 S HA -0.354 4.169 4.470 0.089 0.000 0.626 205 S C 1.741 176.268 174.600 -0.122 0.000 2.168 205 S CA 3.352 61.556 58.200 0.006 0.000 4.124 205 S CB -1.206 62.035 63.200 0.069 0.000 0.220 205 S HN 2.015 nan 8.310 nan 0.000 0.750 206 V N -0.295 119.360 119.914 -0.432 0.000 3.271 206 V HA 0.567 4.740 4.120 0.089 0.000 0.327 206 V C 0.105 176.032 176.094 -0.279 0.000 1.389 206 V CA 0.107 62.206 62.300 -0.335 0.000 1.156 206 V CB -0.549 31.084 31.823 -0.316 0.000 1.103 206 V HN 0.459 nan 8.190 nan 0.000 0.453 207 F N 1.208 121.264 119.950 0.177 0.000 2.405 207 F HA 0.509 5.089 4.527 0.089 0.000 0.355 207 F C 1.593 177.395 175.800 0.004 0.000 1.121 207 F CA -0.899 57.151 58.000 0.082 0.000 1.112 207 F CB 1.388 40.406 39.000 0.031 0.000 1.126 207 F HN 0.124 nan 8.300 nan 0.000 0.481 208 E N 2.911 123.021 120.200 -0.150 0.000 2.070 208 E HA -0.293 4.111 4.350 0.089 0.000 0.197 208 E C 1.950 178.428 176.600 -0.204 0.000 1.004 208 E CA 1.966 57.999 56.400 -0.611 0.000 0.805 208 E CB 0.042 29.041 29.700 -1.168 0.000 0.744 208 E HN 0.748 nan 8.360 nan 0.000 0.451 209 N N 0.685 119.324 118.700 -0.102 0.000 2.166 209 N HA -0.193 4.600 4.740 0.089 0.000 0.186 209 N C 1.820 177.330 175.510 -0.000 0.000 1.019 209 N CA 1.133 54.151 53.050 -0.053 0.000 0.856 209 N CB -0.482 37.975 38.487 -0.049 0.000 0.993 209 N HN 0.187 nan 8.380 nan 0.000 0.426 210 L N 0.903 122.161 121.223 0.058 0.000 2.056 210 L HA 0.064 4.457 4.340 0.089 0.000 0.207 210 L C 2.704 179.618 176.870 0.074 0.000 1.078 210 L CA 1.138 56.024 54.840 0.077 0.000 0.749 210 L CB -0.675 41.474 42.059 0.151 0.000 0.901 210 L HN 0.096 nan 8.230 nan 0.000 0.433 211 R N -0.561 120.000 120.500 0.103 0.000 2.081 211 R HA -0.185 4.208 4.340 0.089 0.000 0.235 211 R C 2.213 178.550 176.300 0.061 0.000 1.131 211 R CA 1.170 57.335 56.100 0.108 0.000 0.960 211 R CB -0.531 29.906 30.300 0.228 0.000 0.856 211 R HN 0.378 nan 8.270 nan 0.000 0.436 212 Q N 1.186 121.005 119.800 0.033 0.000 2.050 212 Q HA -0.154 4.239 4.340 0.089 0.000 0.202 212 Q C 1.987 177.991 176.000 0.008 0.000 0.980 212 Q CA 1.787 57.594 55.803 0.008 0.000 0.840 212 Q CB -0.105 28.621 28.738 -0.020 0.000 0.898 212 Q HN 0.371 nan 8.270 nan 0.000 0.424 213 Q N -0.825 118.981 119.800 0.010 0.000 2.124 213 Q HA -0.151 4.242 4.340 0.089 0.000 0.202 213 Q C 2.211 178.224 176.000 0.022 0.000 0.977 213 Q CA 1.485 57.294 55.803 0.011 0.000 0.850 213 Q CB -0.255 28.487 28.738 0.007 0.000 0.901 213 Q HN 0.356 nan 8.270 nan 0.000 0.429 214 S N 0.040 115.755 115.700 0.026 0.000 2.355 214 S HA -0.135 4.388 4.470 0.089 0.000 0.222 214 S C 2.007 176.631 174.600 0.040 0.000 1.031 214 S CA 1.020 59.239 58.200 0.031 0.000 0.993 214 S CB -0.226 62.988 63.200 0.024 0.000 0.859 214 S HN 0.458 nan 8.310 nan 0.000 0.453 215 A N 1.640 124.474 122.820 0.022 0.000 1.883 215 A HA -0.152 4.221 4.320 0.089 0.000 0.217 215 A C 1.889 179.479 177.584 0.009 0.000 1.186 215 A CA 2.083 54.120 52.037 -0.002 0.000 0.624 215 A CB -1.033 17.943 19.000 -0.039 0.000 0.822 215 A HN 0.570 nan 8.150 nan 0.000 0.444 216 D N 0.003 120.410 120.400 0.013 0.000 2.117 216 D HA -0.054 4.639 4.640 0.089 0.000 0.197 216 D C 2.254 178.588 176.300 0.057 0.000 0.987 216 D CA 1.563 55.575 54.000 0.020 0.000 0.829 216 D CB -0.524 40.284 40.800 0.012 0.000 0.961 216 D HN 0.431 nan 8.370 nan 0.000 0.460 217 A N 0.691 123.552 122.820 0.069 0.000 1.902 217 A HA -0.150 4.223 4.320 0.089 0.000 0.217 217 A C 2.106 179.792 177.584 0.172 0.000 1.181 217 A CA 0.965 53.060 52.037 0.097 0.000 0.623 217 A CB -0.585 18.464 19.000 0.082 0.000 0.818 217 A HN 0.129 nan 8.150 nan 0.000 0.443 218 L N -0.482 120.872 121.223 0.218 0.000 2.046 218 L HA -0.088 4.305 4.340 0.089 0.000 0.208 218 L C 2.961 180.135 176.870 0.508 0.000 1.077 218 L CA 1.917 57.009 54.840 0.420 0.000 0.747 218 L CB -1.326 40.955 42.059 0.369 0.000 0.896 218 L HN 0.412 nan 8.230 nan 0.000 0.432 219 A N -0.925 122.069 122.820 0.289 0.000 1.969 219 A HA -0.208 4.165 4.320 0.089 0.000 0.218 219 A C 2.263 179.934 177.584 0.145 0.000 1.169 219 A CA 1.531 53.684 52.037 0.194 0.000 0.635 219 A CB -0.431 18.567 19.000 -0.003 0.000 0.810 219 A HN 0.416 nan 8.150 nan 0.000 0.445 220 E N 0.551 120.819 120.200 0.113 0.000 2.077 220 E HA -0.144 4.259 4.350 0.089 0.000 0.193 220 E C 1.618 178.248 176.600 0.049 0.000 0.989 220 E CA 1.597 58.038 56.400 0.069 0.000 0.800 220 E CB -0.422 29.314 29.700 0.060 0.000 0.746 220 E HN 0.643 nan 8.360 nan 0.000 0.452 221 I N -0.226 120.385 120.570 0.068 0.000 2.233 221 I HA 0.040 4.263 4.170 0.089 0.000 0.243 221 I C 1.006 176.996 176.117 -0.213 0.000 1.093 221 I CA 0.796 62.062 61.300 -0.056 0.000 1.380 221 I CB -0.408 37.576 38.000 -0.027 0.000 1.067 221 I HN 0.310 nan 8.210 nan 0.000 0.413 222 G N 1.006 109.722 108.800 -0.140 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 -0.833 173.727 174.900 -0.566 0.000 1.015 222 G CA -0.842 44.171 45.100 -0.145 0.000 0.826 222 G HN 0.071 nan 8.290 nan 0.000 0.538 223 F N 0.508 120.375 119.950 -0.138 0.000 2.629 223 F HA 0.533 5.113 4.527 0.088 0.000 0.316 223 F C 1.032 176.565 175.800 -0.444 0.000 1.081 223 F CA -0.980 56.770 58.000 -0.417 0.000 0.954 223 F CB 1.574 40.127 39.000 -0.745 0.000 1.337 223 F HN 0.337 nan 8.300 nan 0.000 0.474 224 D N 0.390 120.600 120.400 -0.317 0.000 2.277 224 D HA 0.177 4.870 4.640 0.089 0.000 0.208 224 D C 0.619 176.520 176.300 -0.666 0.000 0.962 224 D CA 0.889 54.580 54.000 -0.515 0.000 0.865 224 D CB 0.404 40.654 40.800 -0.917 0.000 0.939 224 D HN 0.594 nan 8.370 nan 0.000 0.510 225 G N -0.738 107.401 108.800 -1.101 0.000 2.677 225 G HA2 0.468 4.481 3.960 0.089 0.000 0.291 225 G HA3 0.468 4.481 3.960 0.089 0.000 0.291 225 G C -2.031 172.041 174.900 -1.380 0.000 1.435 225 G CA -0.710 43.407 45.100 -1.639 0.000 0.826 225 G HN -0.089 nan 8.290 nan 0.000 0.491 226 Y N 0.137 120.105 120.300 -0.553 0.000 2.338 226 Y HA 0.670 5.273 4.550 0.089 0.000 0.333 226 Y C 0.567 176.401 175.900 -0.110 0.000 0.968 226 Y CA -0.679 57.271 58.100 -0.249 0.000 1.123 226 Y CB 2.231 40.615 38.460 -0.126 0.000 1.165 226 Y HN 0.799 nan 8.280 nan 0.000 0.452 227 A N 2.471 125.294 122.820 0.004 0.000 2.303 227 A HA 0.745 5.118 4.320 0.089 0.000 0.317 227 A C -0.916 176.594 177.584 -0.124 0.000 1.149 227 A CA -0.679 51.327 52.037 -0.053 0.000 0.822 227 A CB 0.713 19.619 19.000 -0.158 0.000 1.131 227 A HN 0.538 nan 8.150 nan 0.000 0.493 228 V N 2.701 122.507 119.914 -0.180 0.000 2.318 228 V HA 0.522 4.695 4.120 0.089 0.000 0.271 228 V C 0.978 176.945 176.094 -0.211 0.000 1.030 228 V CA 0.174 62.381 62.300 -0.155 0.000 0.844 228 V CB 0.712 32.458 31.823 -0.128 0.000 1.015 228 V HN 1.109 nan 8.190 nan 0.000 0.460 229 G N 2.616 111.307 108.800 -0.183 0.000 2.511 229 G HA2 0.545 4.558 3.960 0.089 0.000 0.316 229 G HA3 0.545 4.558 3.960 0.089 0.000 0.316 229 G C 0.932 175.739 174.900 -0.155 0.000 1.210 229 G CA 0.030 45.011 45.100 -0.199 0.000 0.969 229 G HN 1.482 nan 8.290 nan 0.000 0.492 230 G N -1.359 107.341 108.800 -0.167 0.000 2.168 230 G HA2 -0.260 3.754 3.960 0.089 0.000 0.263 230 G HA3 -0.260 3.754 3.960 0.089 0.000 0.263 230 G C 0.874 175.694 174.900 -0.133 0.000 0.977 230 G CA 0.715 45.743 45.100 -0.121 0.000 0.659 230 G HN 0.706 nan 8.290 nan 0.000 0.533 231 L N -0.338 120.788 121.223 -0.162 0.000 2.700 231 L HA 0.537 4.930 4.340 0.089 0.000 0.234 231 L C 1.755 178.524 176.870 -0.167 0.000 1.156 231 L CA 0.643 55.379 54.840 -0.173 0.000 0.946 231 L CB 0.463 42.436 42.059 -0.144 0.000 1.216 231 L HN 0.391 nan 8.230 nan 0.000 0.493 232 A N 0.467 123.187 122.820 -0.166 0.000 2.749 232 A HA 0.425 4.798 4.320 0.089 0.000 0.299 232 A C 0.590 178.112 177.584 -0.104 0.000 1.105 232 A CA -0.073 51.885 52.037 -0.132 0.000 0.987 232 A CB 0.008 18.926 19.000 -0.137 0.000 1.180 232 A HN 0.094 nan 8.150 nan 0.000 0.528 233 V N -4.156 115.711 119.914 -0.080 0.000 2.778 233 V HA 0.691 4.864 4.120 0.089 0.000 0.356 233 V C 0.695 176.834 176.094 0.076 0.000 1.283 233 V CA 0.233 62.552 62.300 0.033 0.000 1.247 233 V CB -0.608 31.274 31.823 0.100 0.000 1.408 233 V HN 1.207 nan 8.190 nan 0.000 0.620 234 G N 0.225 109.029 108.800 0.006 0.000 2.336 234 G HA2 -0.167 3.846 3.960 0.089 0.000 0.194 234 G HA3 -0.167 3.846 3.960 0.089 0.000 0.194 234 G C 0.002 174.848 174.900 -0.090 0.000 0.999 234 G CA -0.083 45.058 45.100 0.068 0.000 0.669 234 G HN 0.740 nan 8.290 nan 0.000 0.482 235 E N 1.627 121.555 120.200 -0.454 0.000 2.392 235 E HA 0.467 4.870 4.350 0.089 0.000 0.264 235 E C 0.882 177.320 176.600 -0.270 0.000 1.024 235 E CA 0.189 56.223 56.400 -0.610 0.000 0.903 235 E CB 0.843 30.094 29.700 -0.748 0.000 0.963 235 E HN 0.575 nan 8.360 nan 0.000 0.432 236 G N 0.935 109.620 108.800 -0.192 0.000 2.599 236 G HA2 -0.053 3.960 3.960 0.089 0.000 0.264 236 G HA3 -0.053 3.960 3.960 0.089 0.000 0.264 236 G C 0.598 175.363 174.900 -0.226 0.000 1.200 236 G CA -0.225 44.786 45.100 -0.147 0.000 0.896 236 G HN 0.703 nan 8.290 nan 0.000 0.536 237 Q N -0.614 119.023 119.800 -0.271 0.000 2.096 237 Q HA -0.170 4.223 4.340 0.089 0.000 0.204 237 Q C 1.670 177.336 176.000 -0.556 0.000 0.982 237 Q CA 2.047 57.543 55.803 -0.512 0.000 0.850 237 Q CB -0.084 28.318 28.738 -0.560 0.000 0.901 237 Q HN 0.633 nan 8.270 nan 0.000 0.422 238 D N 0.254 120.474 120.400 -0.301 0.000 2.104 238 D HA -0.200 4.493 4.640 0.089 0.000 0.194 238 D C 1.748 177.991 176.300 -0.095 0.000 0.994 238 D CA 1.576 55.488 54.000 -0.147 0.000 0.830 238 D CB -0.231 40.527 40.800 -0.071 0.000 0.959 238 D HN 0.330 nan 8.370 nan 0.000 0.452 239 E N 0.024 120.150 120.200 -0.122 0.000 2.072 239 E HA -0.118 4.285 4.350 0.089 0.000 0.191 239 E C 1.958 178.474 176.600 -0.140 0.000 0.985 239 E CA 0.684 57.019 56.400 -0.108 0.000 0.801 239 E CB -0.231 29.392 29.700 -0.129 0.000 0.750 239 E HN 0.121 nan 8.360 nan 0.000 0.452 240 M N -0.493 118.995 119.600 -0.187 0.000 2.086 240 M HA -0.145 4.389 4.480 0.089 0.000 0.261 240 M C 1.470 177.788 176.300 0.031 0.000 1.067 240 M CA 1.424 56.641 55.300 -0.139 0.000 1.116 240 M CB -0.359 32.141 32.600 -0.167 0.000 1.348 240 M HN 0.166 nan 8.290 nan 0.000 0.407 241 F N 0.418 120.309 119.950 -0.097 0.000 2.134 241 F HA -0.157 4.422 4.527 0.088 0.000 0.299 241 F C 2.722 178.437 175.800 -0.142 0.000 1.097 241 F CA 1.377 59.327 58.000 -0.083 0.000 1.264 241 F CB -1.445 37.535 39.000 -0.033 0.000 1.001 241 F HN 0.297 nan 8.300 nan 0.000 0.479 242 R N 0.426 120.959 120.500 0.055 0.000 2.091 242 R HA -0.140 4.253 4.340 0.089 0.000 0.238 242 R C 2.081 178.165 176.300 -0.360 0.000 1.136 242 R CA 1.719 57.782 56.100 -0.062 0.000 0.959 242 R CB -0.435 29.863 30.300 -0.005 0.000 0.856 242 R HN 0.149 nan 8.270 nan 0.000 0.437 243 V N 1.354 121.019 119.914 -0.416 0.000 2.427 243 V HA -0.214 3.959 4.120 0.089 0.000 0.248 243 V C 2.357 177.950 176.094 -0.835 0.000 1.051 243 V CA 1.493 63.292 62.300 -0.835 0.000 1.048 243 V CB -0.356 31.235 31.823 -0.387 0.000 0.666 243 V HN 0.334 nan 8.190 nan 0.000 0.456 244 L N -0.275 120.723 121.223 -0.375 0.000 2.083 244 L HA -0.176 4.217 4.340 0.089 0.000 0.209 244 L C 2.404 179.119 176.870 -0.259 0.000 1.083 244 L CA 1.379 56.074 54.840 -0.242 0.000 0.752 244 L CB -0.817 41.198 42.059 -0.073 0.000 0.899 244 L HN 0.329 nan 8.230 nan 0.000 0.433 245 D N 0.569 120.810 120.400 -0.265 0.000 2.133 245 D HA -0.236 4.457 4.640 0.089 0.000 0.192 245 D C 1.844 178.101 176.300 -0.071 0.000 1.001 245 D CA 1.898 55.812 54.000 -0.142 0.000 0.844 245 D CB -0.206 40.550 40.800 -0.074 0.000 0.944 245 D HN 0.507 nan 8.370 nan 0.000 0.447 246 F N -0.747 119.200 119.950 -0.004 0.000 2.714 246 F HA 0.391 4.972 4.527 0.089 0.000 0.294 246 F C 2.079 177.860 175.800 -0.031 0.000 1.120 246 F CA -0.199 57.793 58.000 -0.012 0.000 1.398 246 F CB -0.434 38.565 39.000 -0.002 0.000 1.120 246 F HN -0.253 nan 8.300 nan 0.000 0.589 247 S N 1.037 116.737 115.700 -0.000 0.000 2.371 247 S HA -0.048 4.475 4.470 0.089 0.000 0.221 247 S C 2.168 176.735 174.600 -0.055 0.000 1.036 247 S CA 1.191 59.420 58.200 0.048 0.000 0.965 247 S CB -0.493 62.662 63.200 -0.075 0.000 0.845 247 S HN 0.247 nan 8.310 nan 0.000 0.475 248 V N 2.846 122.688 119.914 -0.120 0.000 2.407 248 V HA -0.085 4.088 4.120 0.089 0.000 0.248 248 V C -0.941 175.025 176.094 -0.213 0.000 1.055 248 V CA 1.573 63.746 62.300 -0.211 0.000 1.049 248 V CB -1.891 29.831 31.823 -0.170 0.000 0.662 248 V HN 0.327 nan 8.190 nan 0.000 0.455 249 P HA -0.103 nan 4.420 nan 0.000 0.225 249 P C 1.716 178.976 177.300 -0.067 0.000 1.148 249 P CA 1.316 64.384 63.100 -0.054 0.000 0.779 249 P CB -0.128 31.574 31.700 0.003 0.000 0.780 250 M N -1.937 117.620 119.600 -0.071 0.000 2.419 250 M HA -0.009 4.524 4.480 0.089 0.000 0.264 250 M C 0.678 176.888 176.300 -0.150 0.000 1.082 250 M CA 0.810 56.066 55.300 -0.072 0.000 1.119 250 M CB -0.439 32.144 32.600 -0.029 0.000 1.398 250 M HN -0.099 nan 8.290 nan 0.000 0.453 251 L N 0.491 121.570 121.223 -0.241 0.000 2.418 251 L HA 0.300 4.693 4.340 0.089 0.000 0.265 251 L C -2.092 174.612 176.870 -0.277 0.000 1.143 251 L CA -2.236 52.382 54.840 -0.371 0.000 0.809 251 L CB -0.261 41.507 42.059 -0.484 0.000 1.124 251 L HN -0.255 nan 8.230 nan 0.000 0.456 252 P HA -0.055 nan 4.420 nan 0.000 0.262 252 P C -0.097 177.270 177.300 0.111 0.000 1.182 252 P CA 0.287 63.305 63.100 -0.137 0.000 0.761 252 P CB 0.571 32.149 31.700 -0.203 0.000 0.795 253 D N 2.495 122.966 120.400 0.118 0.000 2.144 253 D HA -0.179 4.515 4.640 0.089 0.000 0.200 253 D C 1.035 177.443 176.300 0.180 0.000 0.978 253 D CA 1.128 55.243 54.000 0.192 0.000 0.833 253 D CB -0.048 40.820 40.800 0.112 0.000 0.961 253 D HN 0.386 nan 8.370 nan 0.000 0.470 254 D N -0.701 119.794 120.400 0.159 0.000 2.324 254 D HA -0.027 4.666 4.640 0.089 0.000 0.235 254 D C -0.074 176.440 176.300 0.356 0.000 1.095 254 D CA 0.243 54.358 54.000 0.193 0.000 0.871 254 D CB 0.023 40.900 40.800 0.128 0.000 0.906 254 D HN 0.020 nan 8.370 nan 0.000 0.522 255 K N 0.566 121.140 120.400 0.290 0.000 2.340 255 K HA 0.477 4.850 4.320 0.089 0.000 0.244 255 K C -2.801 173.651 176.600 -0.246 0.000 0.973 255 K CA -2.416 53.994 56.287 0.205 0.000 0.828 255 K CB 1.498 34.175 32.500 0.296 0.000 1.226 255 K HN -0.121 nan 8.250 nan 0.000 0.437 256 P HA 0.050 nan 4.420 nan 0.000 0.269 256 P C -0.845 176.253 177.300 -0.335 0.000 1.209 256 P CA 0.237 62.807 63.100 -0.883 0.000 0.776 256 P CB 0.332 31.599 31.700 -0.722 0.000 0.876 257 H N 1.940 120.914 119.070 -0.160 0.000 2.587 257 H HA 0.279 4.888 4.556 0.089 0.000 0.325 257 H C -0.931 174.381 175.328 -0.028 0.000 1.012 257 H CA -0.389 55.621 56.048 -0.062 0.000 1.213 257 H CB 0.362 30.093 29.762 -0.052 0.000 1.431 257 H HN 0.378 nan 8.280 nan 0.000 0.492 258 Y N 4.496 124.789 120.300 -0.010 0.000 2.356 258 Y HA 0.306 4.910 4.550 0.089 0.000 0.334 258 Y C -1.341 174.488 175.900 -0.118 0.000 0.958 258 Y CA -1.641 56.413 58.100 -0.077 0.000 1.196 258 Y CB 0.658 39.176 38.460 0.098 0.000 1.137 258 Y HN 0.468 nan 8.280 nan 0.000 0.485 259 L N 7.825 128.975 121.223 -0.122 0.000 2.268 259 L HA 0.406 4.799 4.340 0.089 0.000 0.289 259 L C -0.547 176.177 176.870 -0.244 0.000 1.064 259 L CA -0.217 54.500 54.840 -0.204 0.000 0.824 259 L CB 0.069 42.071 42.059 -0.095 0.000 1.202 259 L HN 0.684 nan 8.230 nan 0.000 0.433 260 M N 4.987 124.270 119.600 -0.527 0.000 2.219 260 M HA 0.253 4.787 4.480 0.089 0.000 0.353 260 M C 1.438 177.626 176.300 -0.187 0.000 1.304 260 M CA 0.657 55.659 55.300 -0.497 0.000 1.115 260 M CB 0.353 32.592 32.600 -0.602 0.000 1.664 260 M HN 0.861 nan 8.290 nan 0.000 0.459 261 G N 2.410 111.181 108.800 -0.048 0.000 2.175 261 G HA2 -0.207 3.806 3.960 0.089 0.000 0.265 261 G HA3 -0.207 3.806 3.960 0.089 0.000 0.265 261 G C -0.078 174.872 174.900 0.083 0.000 0.979 261 G CA -0.108 44.986 45.100 -0.010 0.000 0.663 261 G HN 0.582 nan 8.290 nan 0.000 0.533 262 V N 0.852 120.874 119.914 0.181 0.000 2.364 262 V HA 0.721 4.894 4.120 0.089 0.000 0.272 262 V C 1.007 177.316 176.094 0.357 0.000 1.036 262 V CA 0.515 62.965 62.300 0.250 0.000 0.880 262 V CB 1.051 33.056 31.823 0.303 0.000 0.991 262 V HN 0.737 nan 8.190 nan 0.000 0.460 263 G N 3.427 112.384 108.800 0.262 0.000 3.222 263 G HA2 0.691 4.704 3.960 0.089 0.000 0.263 263 G HA3 0.691 4.704 3.960 0.089 0.000 0.263 263 G C -0.693 174.301 174.900 0.157 0.000 1.312 263 G CA -1.027 44.245 45.100 0.287 0.000 0.934 263 G HN 0.653 nan 8.290 nan 0.000 0.577 264 K N -0.554 119.934 120.400 0.147 0.000 5.663 264 K HA -0.121 4.252 4.320 0.089 0.000 0.861 264 K C -2.289 174.221 176.600 -0.150 0.000 2.175 264 K CA 0.225 56.553 56.287 0.068 0.000 1.596 264 K CB 0.120 32.701 32.500 0.134 0.000 2.697 264 K HN 0.217 nan 8.250 nan 0.000 0.196 265 P HA -0.281 nan 4.420 nan 0.000 0.217 265 P C 0.776 177.870 177.300 -0.343 0.000 1.162 265 P CA 2.030 64.795 63.100 -0.558 0.000 0.901 265 P CB 0.061 31.447 31.700 -0.524 0.000 0.793 266 D N -1.368 118.982 120.400 -0.084 0.000 2.219 266 D HA -0.163 4.530 4.640 0.089 0.000 0.205 266 D C 1.215 177.655 176.300 0.235 0.000 0.970 266 D CA 1.048 55.157 54.000 0.181 0.000 0.851 266 D CB -1.014 40.047 40.800 0.434 0.000 0.943 266 D HN 0.145 nan 8.370 nan 0.000 0.488 267 D N 1.041 121.537 120.400 0.159 0.000 2.117 267 D HA -0.051 4.642 4.640 0.089 0.000 0.198 267 D C 2.405 178.829 176.300 0.205 0.000 0.982 267 D CA 0.493 54.644 54.000 0.251 0.000 0.828 267 D CB -0.188 40.694 40.800 0.136 0.000 0.967 267 D HN 0.329 nan 8.370 nan 0.000 0.464 268 I N 0.516 121.015 120.570 -0.119 0.000 2.142 268 I HA -0.238 3.985 4.170 0.089 0.000 0.240 268 I C 2.445 178.439 176.117 -0.205 0.000 1.078 268 I CA 0.670 61.679 61.300 -0.485 0.000 1.343 268 I CB -0.256 37.242 38.000 -0.837 0.000 1.046 268 I HN -0.109 nan 8.210 nan 0.000 0.405 269 V N 1.156 120.982 119.914 -0.146 0.000 2.287 269 V HA -0.261 3.912 4.120 0.089 0.000 0.248 269 V C 2.587 178.748 176.094 0.111 0.000 1.053 269 V CA 2.314 64.625 62.300 0.019 0.000 1.027 269 V CB -1.498 30.254 31.823 -0.118 0.000 0.646 269 V HN 0.602 nan 8.190 nan 0.000 0.447 270 G N -0.764 108.072 108.800 0.060 0.000 2.432 270 G HA2 -0.148 3.865 3.960 0.089 0.000 0.219 270 G HA3 -0.148 3.865 3.960 0.089 0.000 0.219 270 G C 1.698 176.372 174.900 -0.376 0.000 1.135 270 G CA 0.978 45.888 45.100 -0.316 0.000 0.767 270 G HN 0.625 nan 8.290 nan 0.000 0.550 271 A N 0.033 122.869 122.820 0.026 0.000 1.929 271 A HA 0.207 4.580 4.320 0.089 0.000 0.216 271 A C 2.534 180.265 177.584 0.245 0.000 1.176 271 A CA 1.420 53.573 52.037 0.193 0.000 0.628 271 A CB -0.376 18.950 19.000 0.543 0.000 0.816 271 A HN 0.212 nan 8.150 nan 0.000 0.444 272 V N 0.280 120.392 119.914 0.328 0.000 2.427 272 V HA -0.242 3.931 4.120 0.089 0.000 0.248 272 V C 2.259 178.496 176.094 0.238 0.000 1.051 272 V CA 2.131 64.593 62.300 0.269 0.000 1.048 272 V CB -0.773 31.152 31.823 0.170 0.000 0.666 272 V HN 0.626 nan 8.190 nan 0.000 0.456 273 E N -0.212 120.174 120.200 0.310 0.000 2.333 273 E HA -0.173 4.230 4.350 0.089 0.000 0.198 273 E C 1.920 178.576 176.600 0.094 0.000 1.007 273 E CA 0.728 57.290 56.400 0.270 0.000 0.845 273 E CB -0.054 29.684 29.700 0.064 0.000 0.766 273 E HN 0.530 nan 8.360 nan 0.000 0.507 274 R N -0.988 119.533 120.500 0.035 0.000 2.468 274 R HA 0.145 4.538 4.340 0.089 0.000 0.280 274 R C 0.710 177.038 176.300 0.045 0.000 0.963 274 R CA 0.427 56.527 56.100 -0.001 0.000 1.083 274 R CB 1.083 31.333 30.300 -0.083 0.000 1.200 274 R HN 0.175 nan 8.270 nan 0.000 0.541 275 G N 0.750 109.610 108.800 0.099 0.000 2.144 275 G HA2 -0.193 3.820 3.960 0.089 0.000 0.218 275 G HA3 -0.193 3.820 3.960 0.089 0.000 0.218 275 G C 0.051 175.076 174.900 0.207 0.000 0.988 275 G CA -0.581 44.612 45.100 0.156 0.000 0.659 275 G HN 0.102 nan 8.290 nan 0.000 0.522 276 I N 1.432 122.077 120.570 0.125 0.000 2.472 276 I HA 0.325 4.549 4.170 0.089 0.000 0.290 276 I C 0.528 176.630 176.117 -0.025 0.000 1.016 276 I CA -0.310 61.003 61.300 0.021 0.000 1.348 276 I CB 1.226 39.148 38.000 -0.131 0.000 1.417 276 I HN 0.054 nan 8.210 nan 0.000 0.521 277 D N 4.739 125.074 120.400 -0.109 0.000 2.454 277 D HA 0.210 4.903 4.640 0.089 0.000 0.214 277 D C 0.214 176.447 176.300 -0.112 0.000 1.088 277 D CA 0.663 54.620 54.000 -0.071 0.000 0.855 277 D CB 1.097 41.833 40.800 -0.107 0.000 1.025 277 D HN 0.398 nan 8.370 nan 0.000 0.502 278 M N 0.176 119.591 119.600 -0.309 0.000 2.484 278 M HA 0.446 4.979 4.480 0.089 0.000 0.289 278 M C -1.553 174.500 176.300 -0.411 0.000 1.206 278 M CA -0.584 54.577 55.300 -0.232 0.000 0.892 278 M CB 2.982 35.451 32.600 -0.219 0.000 1.712 278 M HN -0.307 nan 8.290 nan 0.000 0.462 279 F N 0.155 120.185 119.950 0.133 0.000 2.613 279 F HA 0.655 5.235 4.527 0.088 0.000 0.310 279 F C -0.693 175.097 175.800 -0.016 0.000 1.085 279 F CA -0.767 57.368 58.000 0.224 0.000 0.945 279 F CB 1.918 41.130 39.000 0.353 0.000 1.298 279 F HN 0.574 nan 8.300 nan 0.000 0.455 280 D N 0.170 120.731 120.400 0.269 0.000 2.655 280 D HA 0.613 5.306 4.640 0.089 0.000 0.229 280 D C -1.494 174.892 176.300 0.143 0.000 1.229 280 D CA -0.545 53.407 54.000 -0.081 0.000 0.807 280 D CB 2.303 43.088 40.800 -0.025 0.000 1.514 280 D HN 0.897 nan 8.370 nan 0.000 0.444 281 C N -0.495 118.867 119.300 0.104 0.000 3.099 281 C HA 0.393 4.906 4.460 0.089 0.000 0.357 281 C C 0.824 175.898 174.990 0.141 0.000 1.171 281 C CA -0.188 58.936 59.018 0.177 0.000 1.129 281 C CB 0.278 28.180 27.740 0.270 0.000 1.420 281 C HN 0.710 nan 8.230 nan 0.000 0.510 282 V N 1.425 121.392 119.914 0.088 0.000 3.623 282 V HA 0.118 4.291 4.120 0.089 0.000 0.271 282 V C 1.842 177.963 176.094 0.046 0.000 1.248 282 V CA 1.253 63.584 62.300 0.051 0.000 1.156 282 V CB -0.699 31.148 31.823 0.040 0.000 0.870 282 V HN 0.989 nan 8.190 nan 0.000 0.453 283 L N 0.717 121.978 121.223 0.064 0.000 1.978 283 L HA -0.114 4.279 4.340 0.089 0.000 0.218 283 L C 0.274 177.186 176.870 0.070 0.000 1.075 283 L CA 2.756 57.651 54.840 0.091 0.000 0.767 283 L CB -1.244 40.902 42.059 0.146 0.000 0.890 283 L HN 0.345 nan 8.230 nan 0.000 0.434 284 P HA -0.185 nan 4.420 nan 0.000 0.216 284 P C 1.556 178.857 177.300 0.001 0.000 1.157 284 P CA 2.627 65.627 63.100 -0.167 0.000 0.880 284 P CB -0.270 31.062 31.700 -0.612 0.000 0.791 285 T N -2.480 112.061 114.554 -0.022 0.000 2.698 285 T HA -0.089 4.314 4.350 0.089 0.000 0.260 285 T C 1.973 176.678 174.700 0.008 0.000 1.044 285 T CA 0.870 62.968 62.100 -0.003 0.000 1.149 285 T CB -0.880 67.978 68.868 -0.017 0.000 0.864 285 T HN -0.025 nan 8.240 nan 0.000 0.419 286 R N 1.051 121.560 120.500 0.015 0.000 2.083 286 R HA -0.066 4.327 4.340 0.089 0.000 0.237 286 R C 2.700 179.012 176.300 0.020 0.000 1.137 286 R CA 1.771 57.881 56.100 0.017 0.000 0.951 286 R CB -0.545 29.772 30.300 0.029 0.000 0.851 286 R HN 0.394 nan 8.270 nan 0.000 0.434 287 S N -0.507 115.221 115.700 0.047 0.000 2.402 287 S HA -0.065 4.458 4.470 0.089 0.000 0.229 287 S C 1.798 176.391 174.600 -0.012 0.000 1.021 287 S CA 1.049 59.267 58.200 0.029 0.000 0.974 287 S CB -0.242 63.008 63.200 0.083 0.000 0.800 287 S HN 0.676 nan 8.310 nan 0.000 0.484 288 G N 1.994 110.803 108.800 0.015 0.000 2.446 288 G HA2 -0.212 3.801 3.960 0.089 0.000 0.217 288 G HA3 -0.212 3.801 3.960 0.089 0.000 0.217 288 G C 1.444 176.323 174.900 -0.035 0.000 1.168 288 G CA 0.382 45.479 45.100 -0.004 0.000 0.771 288 G HN 0.425 nan 8.290 nan 0.000 0.551 289 R N -0.056 120.426 120.500 -0.030 0.000 2.189 289 R HA -0.019 4.374 4.340 0.089 0.000 0.223 289 R C 1.994 178.261 176.300 -0.054 0.000 1.092 289 R CA 1.070 57.143 56.100 -0.046 0.000 0.989 289 R CB -0.223 30.055 30.300 -0.036 0.000 0.876 289 R HN 0.353 nan 8.270 nan 0.000 0.457 290 N N -0.337 118.335 118.700 -0.046 0.000 2.398 290 N HA -0.021 4.772 4.740 0.089 0.000 0.188 290 N C 0.702 176.172 175.510 -0.066 0.000 1.122 290 N CA 0.907 53.928 53.050 -0.049 0.000 0.866 290 N CB 0.690 39.158 38.487 -0.033 0.000 0.970 290 N HN 0.294 nan 8.380 nan 0.000 0.462 291 G N -0.342 108.408 108.800 -0.082 0.000 2.184 291 G HA2 -0.256 3.757 3.960 0.089 0.000 0.206 291 G HA3 -0.256 3.757 3.960 0.089 0.000 0.206 291 G C -0.174 174.648 174.900 -0.129 0.000 0.995 291 G CA 0.056 45.096 45.100 -0.100 0.000 0.651 291 G HN 0.536 nan 8.290 nan 0.000 0.511 292 Q N 0.611 120.321 119.800 -0.150 0.000 2.274 292 Q HA 0.694 5.087 4.340 0.089 0.000 0.256 292 Q C -0.019 175.782 176.000 -0.332 0.000 0.927 292 Q CA 0.153 55.805 55.803 -0.251 0.000 0.939 292 Q CB 1.029 29.604 28.738 -0.273 0.000 1.201 292 Q HN 0.863 nan 8.270 nan 0.000 0.426 293 A N 4.275 126.863 122.820 -0.388 0.000 2.331 293 A HA 0.619 4.992 4.320 0.089 0.000 0.320 293 A C -1.348 175.930 177.584 -0.510 0.000 1.138 293 A CA -0.609 51.237 52.037 -0.319 0.000 0.790 293 A CB 0.592 19.429 19.000 -0.271 0.000 1.206 293 A HN 0.736 nan 8.150 nan 0.000 0.470 294 F N 1.503 121.324 119.950 -0.214 0.000 2.399 294 F HA 0.563 5.141 4.527 0.085 0.000 0.342 294 F C 1.318 176.586 175.800 -0.885 0.000 1.106 294 F CA 0.670 58.306 58.000 -0.607 0.000 1.196 294 F CB 1.927 40.399 39.000 -0.880 0.000 1.163 294 F HN 0.664 nan 8.300 nan 0.000 0.547 295 T N -1.663 112.495 114.554 -0.660 0.000 2.864 295 T HA 0.246 4.649 4.350 0.089 0.000 0.299 295 T C 0.053 174.644 174.700 -0.181 0.000 1.166 295 T CA -0.916 60.918 62.100 -0.443 0.000 1.007 295 T CB 0.689 69.462 68.868 -0.160 0.000 1.219 295 T HN 0.583 nan 8.240 nan 0.000 0.506 296 W N 0.354 121.876 121.300 0.370 0.000 2.611 296 W HA 0.128 4.840 4.660 0.087 0.000 0.251 296 W C 1.147 177.763 176.519 0.162 0.000 1.265 296 W CA 0.120 57.728 57.345 0.438 0.000 1.295 296 W CB 0.129 29.800 29.460 0.351 0.000 1.129 296 W HN 0.657 nan 8.180 nan 0.000 0.630 297 D N -0.381 120.110 120.400 0.152 0.000 2.388 297 D HA 0.266 4.959 4.640 0.089 0.000 0.221 297 D C 1.066 177.195 176.300 -0.285 0.000 1.133 297 D CA 0.868 54.848 54.000 -0.033 0.000 0.831 297 D CB 0.184 40.991 40.800 0.012 0.000 0.962 297 D HN 0.104 nan 8.370 nan 0.000 0.502 298 G N 2.351 110.802 108.800 -0.583 0.000 2.612 298 G HA2 -0.144 3.869 3.960 0.089 0.000 0.686 298 G HA3 -0.144 3.869 3.960 0.089 0.000 0.686 298 G C -3.042 171.557 174.900 -0.502 0.000 1.274 298 G CA -1.121 43.399 45.100 -0.967 0.000 0.849 298 G HN -0.119 nan 8.290 nan 0.000 0.595 299 P HA 0.603 nan 4.420 nan 0.000 0.277 299 P C 0.048 177.186 177.300 -0.269 0.000 1.240 299 P CA -0.277 62.593 63.100 -0.383 0.000 0.798 299 P CB 1.118 32.562 31.700 -0.427 0.000 0.979 300 I N -1.636 118.770 120.570 -0.274 0.000 2.785 300 I HA 0.546 4.769 4.170 0.089 0.000 0.302 300 I C -0.618 175.410 176.117 -0.148 0.000 1.069 300 I CA -1.107 60.114 61.300 -0.132 0.000 1.045 300 I CB 2.424 40.348 38.000 -0.127 0.000 1.236 300 I HN 0.101 nan 8.210 nan 0.000 0.429 301 N N 3.890 122.596 118.700 0.009 0.000 2.485 301 N HA 0.221 5.014 4.740 0.089 0.000 0.243 301 N C 0.411 175.974 175.510 0.088 0.000 0.987 301 N CA -0.360 52.687 53.050 -0.005 0.000 0.940 301 N CB 1.579 40.080 38.487 0.024 0.000 1.122 301 N HN 0.860 nan 8.380 nan 0.000 0.509 302 I N 4.344 124.852 120.570 -0.104 0.000 2.657 302 I HA -0.145 4.078 4.170 0.089 0.000 0.261 302 I C 1.967 178.225 176.117 0.236 0.000 1.212 302 I CA 1.127 62.353 61.300 -0.123 0.000 1.453 302 I CB 0.063 37.932 38.000 -0.218 0.000 1.092 302 I HN 0.498 nan 8.210 nan 0.000 0.452 303 R N 0.183 120.770 120.500 0.146 0.000 2.235 303 R HA -0.044 4.349 4.340 0.089 0.000 0.213 303 R C 0.955 177.429 176.300 0.289 0.000 1.059 303 R CA 0.016 56.179 56.100 0.105 0.000 0.997 303 R CB -0.604 29.691 30.300 -0.009 0.000 0.884 303 R HN 0.378 nan 8.270 nan 0.000 0.462 304 N N 1.190 120.098 118.700 0.347 0.000 2.458 304 N HA -0.064 4.729 4.740 0.089 0.000 0.258 304 N C 0.793 176.404 175.510 0.169 0.000 1.219 304 N CA 0.345 53.517 53.050 0.205 0.000 0.902 304 N CB 1.180 39.716 38.487 0.081 0.000 1.076 304 N HN 0.093 nan 8.380 nan 0.000 0.455 305 A N 4.952 127.816 122.820 0.073 0.000 2.032 305 A HA -0.218 4.155 4.320 0.089 0.000 0.221 305 A C 1.969 179.427 177.584 -0.210 0.000 1.165 305 A CA 1.644 53.675 52.037 -0.010 0.000 0.645 305 A CB -0.420 18.576 19.000 -0.006 0.000 0.807 305 A HN 0.907 nan 8.150 nan 0.000 0.453 306 R N -1.874 118.423 120.500 -0.339 0.000 2.328 306 R HA -0.014 4.379 4.340 0.089 0.000 0.207 306 R C 0.372 176.332 176.300 -0.566 0.000 1.056 306 R CA 1.325 57.139 56.100 -0.477 0.000 1.016 306 R CB -0.446 29.496 30.300 -0.596 0.000 0.872 306 R HN 0.418 nan 8.270 nan 0.000 0.471 307 F N 0.988 120.799 119.950 -0.230 0.000 2.678 307 F HA 0.208 4.790 4.527 0.093 0.000 0.305 307 F C 2.117 177.652 175.800 -0.442 0.000 1.090 307 F CA -0.041 57.807 58.000 -0.253 0.000 1.272 307 F CB 0.568 39.483 39.000 -0.141 0.000 1.060 307 F HN 0.091 nan 8.300 nan 0.000 0.576 308 S N 0.141 115.528 115.700 -0.522 0.000 2.400 308 S HA -0.188 4.335 4.470 0.089 0.000 0.232 308 S C 1.095 175.633 174.600 -0.103 0.000 1.025 308 S CA 1.510 59.439 58.200 -0.451 0.000 0.993 308 S CB -0.365 62.685 63.200 -0.251 0.000 0.808 308 S HN 0.557 nan 8.310 nan 0.000 0.478 309 E N 0.605 120.766 120.200 -0.064 0.000 2.887 309 E HA 0.214 4.617 4.350 0.089 0.000 0.206 309 E C -1.121 175.492 176.600 0.020 0.000 0.983 309 E CA -0.285 56.112 56.400 -0.004 0.000 1.141 309 E CB 0.387 30.080 29.700 -0.013 0.000 1.061 309 E HN 0.326 nan 8.360 nan 0.000 0.468 310 D N 1.307 121.736 120.400 0.050 0.000 2.339 310 D HA 0.104 4.797 4.640 0.089 0.000 0.241 310 D C 0.743 177.095 176.300 0.087 0.000 1.183 310 D CA -0.132 53.921 54.000 0.088 0.000 0.859 310 D CB 1.041 41.958 40.800 0.196 0.000 1.067 310 D HN 0.169 nan 8.370 nan 0.000 0.484 311 L N 2.966 124.228 121.223 0.064 0.000 2.554 311 L HA 0.070 4.463 4.340 0.089 0.000 0.226 311 L C 1.311 178.214 176.870 0.056 0.000 1.137 311 L CA 0.288 55.164 54.840 0.060 0.000 0.863 311 L CB -0.079 42.004 42.059 0.040 0.000 0.985 311 L HN 0.132 nan 8.230 nan 0.000 0.451 312 K N 1.248 121.681 120.400 0.056 0.000 2.219 312 K HA 0.165 4.539 4.320 0.089 0.000 0.258 312 K C -2.130 174.490 176.600 0.034 0.000 1.008 312 K CA -1.615 54.699 56.287 0.044 0.000 0.928 312 K CB 0.174 32.704 32.500 0.049 0.000 0.983 312 K HN -0.156 nan 8.250 nan 0.000 0.484 313 P HA -0.014 nan 4.420 nan 0.000 0.274 313 P C 0.627 177.889 177.300 -0.063 0.000 1.256 313 P CA -0.452 62.653 63.100 0.010 0.000 0.795 313 P CB 0.534 32.252 31.700 0.031 0.000 1.038 314 L N -0.277 120.850 121.223 -0.161 0.000 2.021 314 L HA -0.103 4.290 4.340 0.089 0.000 0.215 314 L C 1.195 177.924 176.870 -0.234 0.000 1.074 314 L CA 1.983 56.620 54.840 -0.338 0.000 0.760 314 L CB -1.211 40.410 42.059 -0.729 0.000 0.889 314 L HN 0.545 nan 8.230 nan 0.000 0.433 315 D N -2.258 118.079 120.400 -0.105 0.000 2.780 315 D HA 0.086 4.779 4.640 0.089 0.000 0.242 315 D C 0.859 177.231 176.300 0.120 0.000 1.135 315 D CA 0.505 54.545 54.000 0.067 0.000 0.859 315 D CB 1.966 42.898 40.800 0.220 0.000 1.530 315 D HN 0.074 nan 8.370 nan 0.000 0.493 316 S N 2.636 118.415 115.700 0.132 0.000 2.442 316 S HA -0.134 4.389 4.470 0.089 0.000 0.236 316 S C 1.030 175.696 174.600 0.110 0.000 1.007 316 S CA 1.007 59.273 58.200 0.110 0.000 0.965 316 S CB -0.013 63.249 63.200 0.104 0.000 0.773 316 S HN 0.618 nan 8.310 nan 0.000 0.504 317 E N -0.481 119.826 120.200 0.179 0.000 2.465 317 E HA 0.217 4.620 4.350 0.089 0.000 0.209 317 E C 0.376 176.941 176.600 -0.059 0.000 0.951 317 E CA -0.288 56.158 56.400 0.077 0.000 0.997 317 E CB 0.545 30.324 29.700 0.132 0.000 1.025 317 E HN 0.497 nan 8.360 nan 0.000 0.500 318 C N 2.772 122.174 119.300 0.171 0.000 2.538 318 C HA -0.065 4.448 4.460 0.089 0.000 0.408 318 C C 1.375 176.361 174.990 -0.006 0.000 1.421 318 C CA -0.010 59.118 59.018 0.184 0.000 1.642 318 C CB -0.416 27.566 27.740 0.402 0.000 2.553 318 C HN 0.440 nan 8.230 nan 0.000 0.604 319 H N 4.128 123.336 119.070 0.231 0.000 2.526 319 H HA 0.102 4.709 4.556 0.085 0.000 0.274 319 H C 1.398 176.821 175.328 0.158 0.000 0.999 319 H CA 0.532 56.677 56.048 0.162 0.000 1.157 319 H CB -0.670 29.167 29.762 0.125 0.000 1.407 319 H HN 0.895 nan 8.280 nan 0.000 0.568 320 C N 0.132 119.596 119.300 0.274 0.000 2.656 320 C HA 0.519 5.032 4.460 0.089 0.000 0.391 320 C C 2.275 177.398 174.990 0.223 0.000 1.300 320 C CA 0.015 59.181 59.018 0.247 0.000 2.302 320 C CB 0.726 28.628 27.740 0.269 0.000 2.655 320 C HN 0.457 nan 8.230 nan 0.000 0.656 321 A N 2.144 125.090 122.820 0.210 0.000 1.978 321 A HA -0.032 4.341 4.320 0.089 0.000 0.220 321 A C 2.083 179.819 177.584 0.254 0.000 1.170 321 A CA 2.224 54.376 52.037 0.192 0.000 0.636 321 A CB -0.920 18.203 19.000 0.205 0.000 0.810 321 A HN 1.066 nan 8.150 nan 0.000 0.448 322 V N -1.070 119.061 119.914 0.361 0.000 2.343 322 V HA -0.298 3.875 4.120 0.089 0.000 0.247 322 V C 2.458 178.760 176.094 0.347 0.000 1.051 322 V CA 2.010 64.612 62.300 0.502 0.000 1.036 322 V CB -1.106 30.952 31.823 0.392 0.000 0.654 322 V HN 0.685 nan 8.190 nan 0.000 0.451 323 C N -0.473 118.971 119.300 0.240 0.000 2.500 323 C HA -0.062 4.451 4.460 0.089 0.000 0.273 323 C C 2.651 177.693 174.990 0.086 0.000 1.428 323 C CA 0.770 59.877 59.018 0.148 0.000 1.766 323 C CB -1.078 26.757 27.740 0.158 0.000 1.817 323 C HN 0.653 nan 8.230 nan 0.000 0.543 324 Q N 0.660 120.500 119.800 0.067 0.000 2.269 324 Q HA -0.042 4.351 4.340 0.089 0.000 0.201 324 Q C 1.861 177.783 176.000 -0.130 0.000 0.946 324 Q CA 1.078 56.878 55.803 -0.006 0.000 0.877 324 Q CB 0.176 28.920 28.738 0.011 0.000 0.963 324 Q HN 0.658 nan 8.270 nan 0.000 0.472 325 K N -1.524 118.727 120.400 -0.249 0.000 2.403 325 K HA 0.131 4.504 4.320 0.089 0.000 0.199 325 K C 0.082 176.287 176.600 -0.658 0.000 1.199 325 K CA -0.056 55.850 56.287 -0.634 0.000 0.924 325 K CB 0.828 32.536 32.500 -1.319 0.000 1.137 325 K HN 0.044 nan 8.250 nan 0.000 0.510 326 W N 2.566 123.896 121.300 0.051 0.000 2.706 326 W HA 0.327 5.012 4.660 0.043 0.000 0.346 326 W C 0.353 176.916 176.519 0.073 0.000 1.071 326 W CA -0.984 56.406 57.345 0.074 0.000 1.206 326 W CB 1.499 31.073 29.460 0.191 0.000 1.413 326 W HN -0.079 nan 8.180 nan 0.000 0.542 327 S N 0.963 116.854 115.700 0.318 0.000 2.652 327 S HA 0.387 4.910 4.470 0.089 0.000 0.270 327 S C 0.994 175.710 174.600 0.193 0.000 1.243 327 S CA -0.539 57.780 58.200 0.198 0.000 0.999 327 S CB 1.975 65.271 63.200 0.159 0.000 0.973 327 S HN 0.489 nan 8.310 nan 0.000 0.544 328 R N 0.688 121.242 120.500 0.091 0.000 2.096 328 R HA -0.086 4.307 4.340 0.089 0.000 0.235 328 R C 2.550 178.921 176.300 0.119 0.000 1.127 328 R CA 1.418 57.529 56.100 0.018 0.000 0.968 328 R CB -0.995 29.267 30.300 -0.062 0.000 0.861 328 R HN 0.835 nan 8.270 nan 0.000 0.440 329 A N 0.427 123.343 122.820 0.159 0.000 1.908 329 A HA -0.239 4.134 4.320 0.089 0.000 0.218 329 A C 1.973 179.730 177.584 0.288 0.000 1.181 329 A CA 1.355 53.504 52.037 0.187 0.000 0.627 329 A CB -0.714 18.371 19.000 0.141 0.000 0.818 329 A HN 0.443 nan 8.150 nan 0.000 0.445 330 Y N 0.505 120.901 120.300 0.161 0.000 2.163 330 Y HA -0.135 4.463 4.550 0.080 0.000 0.288 330 Y C 2.004 177.999 175.900 0.159 0.000 1.136 330 Y CA 1.533 59.742 58.100 0.183 0.000 1.147 330 Y CB -0.348 38.233 38.460 0.203 0.000 0.987 330 Y HN 0.269 nan 8.280 nan 0.000 0.509 331 I N -0.522 120.064 120.570 0.026 0.000 2.286 331 I HA -0.324 3.899 4.170 0.089 0.000 0.248 331 I C 2.427 178.485 176.117 -0.099 0.000 1.115 331 I CA 1.779 62.991 61.300 -0.148 0.000 1.392 331 I CB -0.641 37.315 38.000 -0.075 0.000 1.065 331 I HN 0.309 nan 8.210 nan 0.000 0.418 332 H N 0.562 119.596 119.070 -0.059 0.000 2.290 332 H HA -0.315 4.294 4.556 0.088 0.000 0.298 332 H C 2.401 177.711 175.328 -0.030 0.000 1.087 332 H CA 2.523 58.562 56.048 -0.015 0.000 1.291 332 H CB -0.258 29.557 29.762 0.089 0.000 1.369 332 H HN 0.421 nan 8.280 nan 0.000 0.492 333 H N -0.540 118.526 119.070 -0.006 0.000 2.319 333 H HA -0.115 4.493 4.556 0.087 0.000 0.299 333 H C 2.022 177.221 175.328 -0.215 0.000 1.092 333 H CA 1.882 57.876 56.048 -0.089 0.000 1.302 333 H CB -0.459 29.312 29.762 0.015 0.000 1.373 333 H HN 0.353 nan 8.280 nan 0.000 0.497 334 L N 0.282 121.173 121.223 -0.553 0.000 1.989 334 L HA -0.168 4.225 4.340 0.089 0.000 0.211 334 L C 2.408 179.026 176.870 -0.420 0.000 1.071 334 L CA 1.325 55.812 54.840 -0.588 0.000 0.749 334 L CB -0.848 40.871 42.059 -0.566 0.000 0.890 334 L HN 0.446 nan 8.230 nan 0.000 0.431 335 I N -0.763 119.608 120.570 -0.331 0.000 2.252 335 I HA -0.251 3.972 4.170 0.089 0.000 0.245 335 I C 2.544 178.504 176.117 -0.262 0.000 1.102 335 I CA 1.195 62.342 61.300 -0.256 0.000 1.385 335 I CB -0.935 36.942 38.000 -0.206 0.000 1.064 335 I HN 0.331 nan 8.210 nan 0.000 0.414 336 R N 0.588 120.889 120.500 -0.330 0.000 2.189 336 R HA -0.030 4.363 4.340 0.089 0.000 0.223 336 R C 1.935 178.093 176.300 -0.237 0.000 1.092 336 R CA 1.139 57.068 56.100 -0.286 0.000 0.989 336 R CB -0.161 29.919 30.300 -0.367 0.000 0.876 336 R HN 0.307 nan 8.270 nan 0.000 0.457 337 A N 0.006 122.640 122.820 -0.310 0.000 2.275 337 A HA 0.239 4.612 4.320 0.089 0.000 0.212 337 A C 1.328 178.794 177.584 -0.197 0.000 1.201 337 A CA 0.570 52.450 52.037 -0.261 0.000 0.843 337 A CB 0.057 18.818 19.000 -0.397 0.000 0.873 337 A HN 0.384 nan 8.150 nan 0.000 0.492 338 G N -0.243 108.442 108.800 -0.191 0.000 2.179 338 G HA2 -0.225 3.789 3.960 0.089 0.000 0.257 338 G HA3 -0.225 3.789 3.960 0.089 0.000 0.257 338 G C -0.173 174.641 174.900 -0.143 0.000 1.010 338 G CA 0.324 45.338 45.100 -0.144 0.000 0.736 338 G HN 0.485 nan 8.290 nan 0.000 0.513 339 E N -0.499 119.588 120.200 -0.188 0.000 2.338 339 E HA 0.323 4.726 4.350 0.089 0.000 0.272 339 E C 1.853 178.363 176.600 -0.150 0.000 1.029 339 E CA -0.538 55.760 56.400 -0.169 0.000 0.872 339 E CB 0.663 30.232 29.700 -0.219 0.000 1.015 339 E HN 0.314 nan 8.360 nan 0.000 0.417 340 I N 2.313 122.815 120.570 -0.112 0.000 2.264 340 I HA -0.313 3.910 4.170 0.089 0.000 0.248 340 I C 2.199 178.245 176.117 -0.117 0.000 1.111 340 I CA 0.753 61.995 61.300 -0.097 0.000 1.382 340 I CB -0.199 37.759 38.000 -0.069 0.000 1.060 340 I HN 0.411 nan 8.210 nan 0.000 0.418 341 L N 1.222 122.362 121.223 -0.137 0.000 2.187 341 L HA -0.103 4.290 4.340 0.089 0.000 0.213 341 L C 2.261 178.996 176.870 -0.226 0.000 1.100 341 L CA 1.999 56.734 54.840 -0.175 0.000 0.765 341 L CB -1.165 40.784 42.059 -0.184 0.000 0.904 341 L HN 0.187 nan 8.230 nan 0.000 0.437 342 G N -1.086 107.572 108.800 -0.237 0.000 2.421 342 G HA2 -0.252 3.761 3.960 0.089 0.000 0.216 342 G HA3 -0.252 3.761 3.960 0.089 0.000 0.216 342 G C 1.613 176.413 174.900 -0.166 0.000 1.171 342 G CA 0.787 45.742 45.100 -0.242 0.000 0.775 342 G HN 0.608 nan 8.290 nan 0.000 0.543 343 A N 0.611 123.352 122.820 -0.133 0.000 1.902 343 A HA 0.006 4.379 4.320 0.089 0.000 0.217 343 A C 2.483 180.023 177.584 -0.073 0.000 1.181 343 A CA 1.919 53.901 52.037 -0.092 0.000 0.623 343 A CB -0.388 18.566 19.000 -0.077 0.000 0.818 343 A HN 0.387 nan 8.150 nan 0.000 0.443 344 M N -1.214 118.335 119.600 -0.085 0.000 2.080 344 M HA -0.159 4.374 4.480 0.089 0.000 0.260 344 M C 1.999 178.268 176.300 -0.052 0.000 1.068 344 M CA 1.337 56.599 55.300 -0.064 0.000 1.109 344 M CB -0.447 32.106 32.600 -0.078 0.000 1.342 344 M HN 0.328 nan 8.290 nan 0.000 0.405 345 L N -0.412 120.748 121.223 -0.105 0.000 2.056 345 L HA -0.125 4.268 4.340 0.089 0.000 0.207 345 L C 2.447 179.327 176.870 0.016 0.000 1.078 345 L CA 1.707 56.502 54.840 -0.074 0.000 0.749 345 L CB -0.841 41.097 42.059 -0.200 0.000 0.901 345 L HN 0.334 nan 8.230 nan 0.000 0.433 346 M N -1.286 118.302 119.600 -0.021 0.000 2.117 346 M HA -0.155 4.378 4.480 0.089 0.000 0.262 346 M C 2.182 178.529 176.300 0.077 0.000 1.065 346 M CA 1.658 56.970 55.300 0.020 0.000 1.114 346 M CB -1.428 31.149 32.600 -0.039 0.000 1.361 346 M HN 0.246 nan 8.290 nan 0.000 0.408 347 T N -0.138 114.439 114.554 0.039 0.000 2.777 347 T HA -0.160 4.243 4.350 0.089 0.000 0.266 347 T C 1.760 176.502 174.700 0.070 0.000 1.040 347 T CA 1.533 63.659 62.100 0.043 0.000 1.141 347 T CB -0.168 68.707 68.868 0.011 0.000 0.868 347 T HN 0.475 nan 8.240 nan 0.000 0.444 348 E N 0.239 120.491 120.200 0.086 0.000 2.051 348 E HA -0.254 4.149 4.350 0.089 0.000 0.192 348 E C 2.100 178.788 176.600 0.147 0.000 0.991 348 E CA 1.349 57.817 56.400 0.113 0.000 0.799 348 E CB -0.130 29.648 29.700 0.129 0.000 0.748 348 E HN 0.666 nan 8.360 nan 0.000 0.449 349 H N 0.508 119.647 119.070 0.114 0.000 2.321 349 H HA -0.083 4.523 4.556 0.084 0.000 0.300 349 H C 1.891 177.330 175.328 0.186 0.000 1.087 349 H CA 2.317 58.452 56.048 0.144 0.000 1.319 349 H CB -0.138 29.687 29.762 0.104 0.000 1.379 349 H HN 0.128 nan 8.280 nan 0.000 0.501 350 N N 0.325 119.038 118.700 0.022 0.000 2.084 350 N HA -0.126 4.667 4.740 0.089 0.000 0.190 350 N C 1.914 177.465 175.510 0.069 0.000 1.030 350 N CA 1.337 54.440 53.050 0.088 0.000 0.849 350 N CB -0.200 38.415 38.487 0.215 0.000 1.012 350 N HN 0.372 nan 8.380 nan 0.000 0.423 351 I N 1.023 121.612 120.570 0.032 0.000 2.315 351 I HA -0.134 4.089 4.170 0.089 0.000 0.248 351 I C 2.166 178.334 176.117 0.086 0.000 1.117 351 I CA 0.659 61.983 61.300 0.040 0.000 1.404 351 I CB -1.385 36.654 38.000 0.064 0.000 1.071 351 I HN 0.019 nan 8.210 nan 0.000 0.419 352 A N 0.440 123.301 122.820 0.070 0.000 1.933 352 A HA -0.255 4.118 4.320 0.089 0.000 0.218 352 A C 2.290 179.906 177.584 0.053 0.000 1.175 352 A CA 1.274 53.359 52.037 0.081 0.000 0.628 352 A CB -1.013 18.049 19.000 0.105 0.000 0.814 352 A HN 0.381 nan 8.150 nan 0.000 0.444 353 F N -0.900 118.947 119.950 -0.173 0.000 2.134 353 F HA -0.171 4.406 4.527 0.084 0.000 0.299 353 F C 2.091 177.789 175.800 -0.172 0.000 1.097 353 F CA 1.707 59.574 58.000 -0.221 0.000 1.264 353 F CB -0.381 38.396 39.000 -0.371 0.000 1.001 353 F HN 0.287 nan 8.300 nan 0.000 0.479 354 Y N 0.812 120.956 120.300 -0.260 0.000 2.181 354 Y HA -0.246 4.357 4.550 0.088 0.000 0.288 354 Y C 2.618 178.328 175.900 -0.317 0.000 1.146 354 Y CA 1.822 59.646 58.100 -0.460 0.000 1.164 354 Y CB -0.768 37.263 38.460 -0.715 0.000 0.982 354 Y HN 0.120 nan 8.280 nan 0.000 0.515 355 Q N -0.048 119.761 119.800 0.015 0.000 2.167 355 Q HA -0.200 4.193 4.340 0.089 0.000 0.202 355 Q C 2.118 178.108 176.000 -0.018 0.000 0.970 355 Q CA 1.329 57.161 55.803 0.048 0.000 0.855 355 Q CB -0.416 28.385 28.738 0.106 0.000 0.911 355 Q HN 0.627 nan 8.270 nan 0.000 0.438 356 Q N 0.039 119.810 119.800 -0.048 0.000 2.119 356 Q HA -0.120 4.273 4.340 0.089 0.000 0.201 356 Q C 2.075 178.057 176.000 -0.031 0.000 0.972 356 Q CA 0.736 56.544 55.803 0.009 0.000 0.847 356 Q CB -0.076 28.733 28.738 0.119 0.000 0.903 356 Q HN 0.192 nan 8.270 nan 0.000 0.433 357 L N 0.082 121.183 121.223 -0.203 0.000 2.046 357 L HA -0.178 4.215 4.340 0.089 0.000 0.208 357 L C 1.956 178.711 176.870 -0.193 0.000 1.077 357 L CA 1.677 56.407 54.840 -0.183 0.000 0.747 357 L CB -0.303 41.424 42.059 -0.554 0.000 0.896 357 L HN 0.209 nan 8.230 nan 0.000 0.432 358 M N -1.012 118.485 119.600 -0.170 0.000 2.159 358 M HA -0.166 4.367 4.480 0.089 0.000 0.263 358 M C 2.316 178.544 176.300 -0.120 0.000 1.063 358 M CA 1.504 56.739 55.300 -0.109 0.000 1.110 358 M CB -1.455 31.148 32.600 0.005 0.000 1.374 358 M HN 0.390 nan 8.290 nan 0.000 0.411 359 Q N 0.992 120.731 119.800 -0.101 0.000 2.079 359 Q HA -0.093 4.300 4.340 0.089 0.000 0.200 359 Q C 1.893 177.773 176.000 -0.200 0.000 0.974 359 Q CA 1.764 57.502 55.803 -0.109 0.000 0.840 359 Q CB -0.091 28.610 28.738 -0.061 0.000 0.898 359 Q HN 0.457 nan 8.270 nan 0.000 0.430 360 K N -0.326 119.909 120.400 -0.276 0.000 2.097 360 K HA -0.085 4.288 4.320 0.089 0.000 0.206 360 K C 2.057 178.222 176.600 -0.725 0.000 1.049 360 K CA 1.358 57.335 56.287 -0.517 0.000 0.933 360 K CB -0.148 31.972 32.500 -0.634 0.000 0.717 360 K HN 0.277 nan 8.250 nan 0.000 0.442 361 I N 0.743 120.974 120.570 -0.566 0.000 2.163 361 I HA -0.283 3.940 4.170 0.089 0.000 0.240 361 I C 2.435 178.330 176.117 -0.370 0.000 1.081 361 I CA 1.255 62.289 61.300 -0.444 0.000 1.353 361 I CB -0.222 37.613 38.000 -0.274 0.000 1.054 361 I HN 0.143 nan 8.210 nan 0.000 0.407 362 R N 0.692 121.034 120.500 -0.263 0.000 2.083 362 R HA -0.189 4.204 4.340 0.089 0.000 0.237 362 R C 1.965 178.159 176.300 -0.176 0.000 1.137 362 R CA 1.835 57.820 56.100 -0.192 0.000 0.951 362 R CB -0.513 29.714 30.300 -0.121 0.000 0.851 362 R HN 0.393 nan 8.270 nan 0.000 0.434 363 D N 0.264 120.555 120.400 -0.181 0.000 2.097 363 D HA -0.134 4.559 4.640 0.089 0.000 0.195 363 D C 2.089 178.314 176.300 -0.126 0.000 0.989 363 D CA 1.909 55.823 54.000 -0.143 0.000 0.827 363 D CB -0.328 40.384 40.800 -0.147 0.000 0.966 363 D HN 0.237 nan 8.370 nan 0.000 0.456 364 S N 0.447 116.048 115.700 -0.164 0.000 2.382 364 S HA -0.110 4.413 4.470 0.089 0.000 0.228 364 S C 2.290 176.905 174.600 0.025 0.000 1.027 364 S CA 0.550 58.724 58.200 -0.043 0.000 0.991 364 S CB -0.644 62.565 63.200 0.015 0.000 0.823 364 S HN 0.252 nan 8.310 nan 0.000 0.469 365 I N 1.900 122.432 120.570 -0.062 0.000 2.202 365 I HA -0.140 4.083 4.170 0.089 0.000 0.242 365 I C 2.670 178.763 176.117 -0.039 0.000 1.091 365 I CA 1.302 62.565 61.300 -0.062 0.000 1.368 365 I CB -0.614 37.254 38.000 -0.220 0.000 1.058 365 I HN 0.305 nan 8.210 nan 0.000 0.410 366 S N 0.152 115.812 115.700 -0.066 0.000 2.419 366 S HA -0.188 4.335 4.470 0.089 0.000 0.235 366 S C 1.577 176.159 174.600 -0.029 0.000 1.019 366 S CA 1.271 59.440 58.200 -0.052 0.000 0.982 366 S CB -0.284 62.878 63.200 -0.063 0.000 0.789 366 S HN 0.485 nan 8.310 nan 0.000 0.490 367 E N -0.116 120.073 120.200 -0.018 0.000 2.463 367 E HA 0.260 4.663 4.350 0.089 0.000 0.193 367 E C 0.956 177.568 176.600 0.020 0.000 1.041 367 E CA 0.060 56.459 56.400 -0.003 0.000 0.879 367 E CB 0.291 29.986 29.700 -0.007 0.000 0.997 367 E HN 0.468 nan 8.360 nan 0.000 0.478 368 G N 2.994 111.815 108.800 0.035 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 0.549 175.496 174.900 0.078 0.000 1.036 368 G CA 0.813 45.946 45.100 0.056 0.000 0.824 368 G HN 0.427 nan 8.290 nan 0.000 0.504 369 R N -1.561 119.002 120.500 0.105 0.000 2.642 369 R HA 0.446 4.840 4.340 0.089 0.000 0.435 369 R C 1.274 177.693 176.300 0.199 0.000 1.046 369 R CA -0.210 55.960 56.100 0.115 0.000 1.103 369 R CB -0.181 30.169 30.300 0.083 0.000 1.425 369 R HN 0.232 nan 8.270 nan 0.000 0.586 370 F N 1.571 121.562 119.950 0.067 0.000 2.186 370 F HA -0.006 4.574 4.527 0.088 0.000 0.299 370 F C 2.147 178.037 175.800 0.150 0.000 1.090 370 F CA 1.446 59.518 58.000 0.120 0.000 1.307 370 F CB -0.103 38.938 39.000 0.068 0.000 1.019 370 F HN 0.155 nan 8.300 nan 0.000 0.489 371 S N -0.352 115.283 115.700 -0.108 0.000 2.382 371 S HA -0.263 4.260 4.470 0.089 0.000 0.228 371 S C 2.053 176.555 174.600 -0.164 0.000 1.027 371 S CA 1.538 59.596 58.200 -0.236 0.000 0.991 371 S CB -0.439 62.711 63.200 -0.083 0.000 0.823 371 S HN 0.569 nan 8.310 nan 0.000 0.469 372 Q N 0.274 120.049 119.800 -0.043 0.000 2.079 372 Q HA -0.049 4.345 4.340 0.089 0.000 0.200 372 Q C 1.728 177.719 176.000 -0.016 0.000 0.974 372 Q CA 1.805 57.600 55.803 -0.015 0.000 0.840 372 Q CB -0.783 27.974 28.738 0.032 0.000 0.898 372 Q HN 0.619 nan 8.270 nan 0.000 0.430 373 F N 0.434 120.341 119.950 -0.072 0.000 2.095 373 F HA -0.141 4.439 4.527 0.088 0.000 0.298 373 F C 1.892 177.658 175.800 -0.057 0.000 1.104 373 F CA 1.732 59.711 58.000 -0.036 0.000 1.232 373 F CB -0.843 38.182 39.000 0.043 0.000 0.987 373 F HN 0.130 nan 8.300 nan 0.000 0.475 374 A N 0.040 122.605 122.820 -0.425 0.000 1.883 374 A HA -0.304 4.069 4.320 0.089 0.000 0.217 374 A C 2.296 179.735 177.584 -0.241 0.000 1.186 374 A CA 1.989 53.760 52.037 -0.444 0.000 0.624 374 A CB -1.195 17.480 19.000 -0.542 0.000 0.822 374 A HN 0.642 nan 8.150 nan 0.000 0.444 375 Q N -0.687 119.000 119.800 -0.188 0.000 2.084 375 Q HA -0.221 4.172 4.340 0.089 0.000 0.202 375 Q C 1.313 177.254 176.000 -0.098 0.000 0.978 375 Q CA 1.808 57.553 55.803 -0.096 0.000 0.844 375 Q CB -0.155 28.542 28.738 -0.069 0.000 0.898 375 Q HN 0.621 nan 8.270 nan 0.000 0.426 376 D N -0.065 120.254 120.400 -0.136 0.000 2.117 376 D HA -0.150 4.543 4.640 0.089 0.000 0.198 376 D C 1.550 177.756 176.300 -0.156 0.000 0.982 376 D CA 0.802 54.731 54.000 -0.118 0.000 0.828 376 D CB -0.409 40.335 40.800 -0.092 0.000 0.967 376 D HN 0.276 nan 8.370 nan 0.000 0.464 377 F N 2.235 121.921 119.950 -0.440 0.000 2.069 377 F HA -0.169 4.411 4.527 0.088 0.000 0.298 377 F C 2.285 177.952 175.800 -0.222 0.000 1.113 377 F CA 1.546 59.307 58.000 -0.398 0.000 1.214 377 F CB -0.091 38.478 39.000 -0.718 0.000 0.978 377 F HN -0.218 nan 8.300 nan 0.000 0.474 378 R N 0.411 120.697 120.500 -0.357 0.000 2.083 378 R HA -0.150 4.243 4.340 0.089 0.000 0.237 378 R C 2.508 178.686 176.300 -0.203 0.000 1.137 378 R CA 1.313 57.184 56.100 -0.383 0.000 0.951 378 R CB -1.100 29.281 30.300 0.134 0.000 0.851 378 R HN 0.441 nan 8.270 nan 0.000 0.434 379 A N 1.266 124.038 122.820 -0.081 0.000 1.892 379 A HA -0.217 4.156 4.320 0.089 0.000 0.218 379 A C 2.189 179.742 177.584 -0.051 0.000 1.188 379 A CA 1.439 53.467 52.037 -0.016 0.000 0.631 379 A CB -0.476 18.512 19.000 -0.019 0.000 0.822 379 A HN 0.174 nan 8.150 nan 0.000 0.447 380 R N -2.592 117.839 120.500 -0.116 0.000 2.093 380 R HA -0.063 4.330 4.340 0.089 0.000 0.224 380 R C 2.069 178.292 176.300 -0.128 0.000 1.101 380 R CA 1.370 57.423 56.100 -0.078 0.000 0.979 380 R CB -0.408 29.881 30.300 -0.019 0.000 0.877 380 R HN 0.665 nan 8.270 nan 0.000 0.441 381 Y N -0.052 119.942 120.300 -0.510 0.000 2.242 381 Y HA -0.190 4.412 4.550 0.087 0.000 0.291 381 Y C 1.442 177.083 175.900 -0.432 0.000 1.137 381 Y CA 1.639 59.359 58.100 -0.634 0.000 1.181 381 Y CB -0.083 37.554 38.460 -1.373 0.000 0.989 381 Y HN -0.052 nan 8.280 nan 0.000 0.527 382 F N -0.497 119.425 119.950 -0.047 0.000 2.789 382 F HA 0.302 4.883 4.527 0.090 0.000 0.300 382 F C 1.519 177.281 175.800 -0.064 0.000 1.132 382 F CA -0.085 57.889 58.000 -0.042 0.000 1.404 382 F CB -1.192 37.813 39.000 0.008 0.000 1.114 382 F HN -0.017 nan 8.300 nan 0.000 0.584 383 A N 0.000 122.861 122.820 0.068 0.000 2.254 383 A HA 0.000 4.373 4.320 0.089 0.000 0.244 383 A CA 0.000 52.056 52.037 0.032 0.000 0.836 383 A CB 0.000 19.008 19.000 0.013 0.000 0.831 383 A HN 0.000 nan 8.150 nan 0.000 0.486