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 1q4w_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSXXTKQSEE GVTFKSHLDG SRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVXXXXXXXN 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 0.000 176.313 176.300 0.021 0.000 0.893 11 R CA 0.000 56.103 56.100 0.006 0.000 0.921 11 R CB 0.000 30.302 30.300 0.003 0.000 0.687 12 P HA 0.203 nan 4.420 nan 0.000 0.279 12 P C -0.208 177.146 177.300 0.091 0.000 1.276 12 P CA -0.576 62.557 63.100 0.055 0.000 0.801 12 P CB 1.139 32.871 31.700 0.053 0.000 1.127 13 R N -0.199 120.377 120.500 0.127 0.000 2.091 13 R HA -0.075 4.317 4.340 0.086 0.000 0.238 13 R C -0.285 176.196 176.300 0.300 0.000 1.136 13 R CA 1.261 57.469 56.100 0.181 0.000 0.959 13 R CB -0.130 30.280 30.300 0.182 0.000 0.856 13 R HN 0.531 nan 8.270 nan 0.000 0.437 14 F N -0.826 119.181 119.950 0.095 0.000 2.639 14 F HA 0.294 4.872 4.527 0.086 0.000 0.320 14 F C -1.683 174.185 175.800 0.113 0.000 1.128 14 F CA -0.580 57.489 58.000 0.115 0.000 1.037 14 F CB 1.976 41.060 39.000 0.140 0.000 1.288 14 F HN -0.155 nan 8.300 nan 0.000 0.463 15 S N 6.494 121.969 115.700 -0.375 0.000 2.706 15 S HA 0.501 5.023 4.470 0.086 0.000 0.270 15 S C -2.034 172.393 174.600 -0.287 0.000 1.163 15 S CA -0.357 57.722 58.200 -0.203 0.000 1.042 15 S CB 0.400 63.556 63.200 -0.073 0.000 1.079 15 S HN 0.580 nan 8.310 nan 0.000 0.474 16 F N 5.601 125.327 119.950 -0.374 0.000 2.404 16 F HA 0.727 5.305 4.527 0.085 0.000 0.354 16 F C -0.095 175.628 175.800 -0.127 0.000 1.122 16 F CA -0.650 57.188 58.000 -0.270 0.000 1.080 16 F CB 1.413 40.312 39.000 -0.168 0.000 1.131 16 F HN 0.495 nan 8.300 nan 0.000 0.471 17 S N 6.667 122.025 115.700 -0.570 0.000 2.532 17 S HA 0.703 5.225 4.470 0.086 0.000 0.299 17 S C -0.836 173.347 174.600 -0.695 0.000 1.105 17 S CA -0.821 57.057 58.200 -0.537 0.000 1.018 17 S CB 1.258 64.302 63.200 -0.260 0.000 1.021 17 S HN 0.554 nan 8.310 nan 0.000 0.483 18 I N 2.982 123.186 120.570 -0.609 0.000 2.315 18 I HA 0.424 4.646 4.170 0.086 0.000 0.291 18 I C 1.112 177.085 176.117 -0.240 0.000 1.006 18 I CA -0.703 60.331 61.300 -0.443 0.000 1.265 18 I CB 1.496 39.282 38.000 -0.357 0.000 1.387 18 I HN 0.942 nan 8.210 nan 0.000 0.475 19 A N 5.287 127.999 122.820 -0.180 0.000 1.997 19 A HA 0.649 5.021 4.320 0.086 0.000 0.212 19 A C 0.946 178.477 177.584 -0.088 0.000 1.178 19 A CA 0.736 52.702 52.037 -0.119 0.000 0.698 19 A CB 0.216 19.156 19.000 -0.099 0.000 0.842 19 A HN 0.739 nan 8.150 nan 0.000 0.458 20 A N -0.925 121.844 122.820 -0.086 0.000 2.606 20 A HA 0.786 5.158 4.320 0.086 0.000 0.293 20 A C -0.695 176.856 177.584 -0.055 0.000 1.082 20 A CA -0.754 51.246 52.037 -0.061 0.000 0.685 20 A CB 1.145 20.114 19.000 -0.052 0.000 1.284 20 A HN 0.288 nan 8.150 nan 0.000 0.408 21 R N -0.015 120.465 120.500 -0.032 0.000 2.774 21 R HA 0.712 5.104 4.340 0.086 0.000 0.272 21 R C -1.456 174.850 176.300 0.011 0.000 1.000 21 R CA -0.689 55.402 56.100 -0.016 0.000 0.906 21 R CB 2.531 32.827 30.300 -0.006 0.000 1.227 21 R HN 0.775 nan 8.270 nan 0.000 0.468 22 E N 0.838 121.059 120.200 0.035 0.000 2.404 22 E HA 0.312 4.714 4.350 0.086 0.000 0.298 22 E C -0.114 176.549 176.600 0.104 0.000 0.908 22 E CA 0.230 56.678 56.400 0.080 0.000 0.808 22 E CB 1.210 30.990 29.700 0.134 0.000 1.380 22 E HN 0.803 nan 8.360 nan 0.000 0.392 23 G N 4.454 113.302 108.800 0.081 0.000 2.583 23 G HA2 -0.387 3.624 3.960 0.086 0.000 0.292 23 G HA3 -0.387 3.624 3.960 0.086 0.000 0.292 23 G C 0.581 175.525 174.900 0.073 0.000 1.203 23 G CA 0.496 45.644 45.100 0.079 0.000 0.987 23 G HN 0.566 nan 8.290 nan 0.000 0.554 24 K N 1.354 121.804 120.400 0.083 0.000 2.426 24 K HA 0.498 4.869 4.320 0.086 0.000 0.193 24 K C 1.356 178.004 176.600 0.080 0.000 1.028 24 K CA 0.539 56.872 56.287 0.077 0.000 1.047 24 K CB 0.237 32.779 32.500 0.069 0.000 0.821 24 K HN 0.776 nan 8.250 nan 0.000 0.513 25 A N 1.888 124.753 122.820 0.075 0.000 2.388 25 A HA 0.377 4.748 4.320 0.086 0.000 0.257 25 A C -0.340 177.224 177.584 -0.034 0.000 1.095 25 A CA -0.161 51.871 52.037 -0.010 0.000 0.791 25 A CB 0.308 19.224 19.000 -0.139 0.000 1.029 25 A HN 0.166 nan 8.150 nan 0.000 0.489 26 R N 0.011 120.482 120.500 -0.048 0.000 2.771 26 R HA 0.768 5.160 4.340 0.086 0.000 0.274 26 R C -0.702 175.566 176.300 -0.052 0.000 0.987 26 R CA -0.453 55.627 56.100 -0.032 0.000 0.908 26 R CB 2.052 32.370 30.300 0.029 0.000 1.213 26 R HN 0.651 nan 8.270 nan 0.000 0.468 27 T N -0.183 114.334 114.554 -0.062 0.000 2.916 27 T HA 0.809 5.211 4.350 0.086 0.000 0.298 27 T C -0.640 174.021 174.700 -0.065 0.000 1.031 27 T CA 0.044 62.111 62.100 -0.055 0.000 0.993 27 T CB 1.424 70.238 68.868 -0.089 0.000 1.045 27 T HN 0.776 nan 8.240 nan 0.000 0.454 28 G N 1.924 110.706 108.800 -0.031 0.000 2.474 28 G HA2 0.630 4.642 3.960 0.086 0.000 0.234 28 G HA3 0.630 4.642 3.960 0.086 0.000 0.234 28 G C -0.833 174.060 174.900 -0.012 0.000 1.204 28 G CA 0.096 45.143 45.100 -0.088 0.000 0.939 28 G HN 1.193 nan 8.290 nan 0.000 0.491 29 T N -1.843 112.690 114.554 -0.035 0.000 2.900 29 T HA 0.718 5.120 4.350 0.086 0.000 0.303 29 T C -1.093 173.662 174.700 0.091 0.000 1.142 29 T CA -0.565 61.553 62.100 0.032 0.000 1.007 29 T CB 1.916 70.770 68.868 -0.024 0.000 1.156 29 T HN 0.621 nan 8.240 nan 0.000 0.490 30 I N 1.827 122.442 120.570 0.075 0.000 2.382 30 I HA 0.341 4.563 4.170 0.086 0.000 0.286 30 I C 0.054 176.115 176.117 -0.093 0.000 1.002 30 I CA -0.677 60.599 61.300 -0.039 0.000 1.135 30 I CB 1.614 39.581 38.000 -0.054 0.000 1.288 30 I HN 0.664 nan 8.210 nan 0.000 0.448 31 E N 7.607 127.718 120.200 -0.149 0.000 2.174 31 E HA 0.582 4.984 4.350 0.086 0.000 0.282 31 E C -0.754 175.810 176.600 -0.060 0.000 0.992 31 E CA -0.379 55.974 56.400 -0.080 0.000 0.803 31 E CB 1.886 31.549 29.700 -0.062 0.000 1.090 31 E HN 0.477 nan 8.360 nan 0.000 0.396 32 M N 1.548 121.154 119.600 0.010 0.000 2.667 32 M HA 0.287 4.819 4.480 0.086 0.000 0.286 32 M C 0.838 177.168 176.300 0.050 0.000 1.270 32 M CA -0.823 54.522 55.300 0.075 0.000 0.826 32 M CB 1.849 34.526 32.600 0.128 0.000 1.743 32 M HN 0.257 nan 8.290 nan 0.000 0.460 33 K N 0.355 120.791 120.400 0.060 0.000 2.063 33 K HA -0.107 4.265 4.320 0.086 0.000 0.208 33 K C 1.465 178.062 176.600 -0.005 0.000 1.048 33 K CA 1.614 57.916 56.287 0.024 0.000 0.928 33 K CB -0.025 32.489 32.500 0.024 0.000 0.713 33 K HN 0.455 nan 8.250 nan 0.000 0.442 34 R N 0.037 120.532 120.500 -0.008 0.000 2.313 34 R HA 0.061 4.453 4.340 0.086 0.000 0.199 34 R C 0.467 176.747 176.300 -0.035 0.000 0.958 34 R CA 0.280 56.354 56.100 -0.044 0.000 1.047 34 R CB 0.590 30.851 30.300 -0.066 0.000 0.955 34 R HN 0.262 nan 8.270 nan 0.000 0.481 35 G N -0.745 108.050 108.800 -0.008 0.000 2.356 35 G HA2 0.034 4.046 3.960 0.086 0.000 0.300 35 G HA3 0.034 4.046 3.960 0.086 0.000 0.300 35 G C -1.584 173.320 174.900 0.008 0.000 1.331 35 G CA -1.035 44.058 45.100 -0.012 0.000 0.905 35 G HN -0.090 nan 8.290 nan 0.000 0.587 36 V N 0.478 120.394 119.914 0.004 0.000 2.472 36 V HA 0.645 4.816 4.120 0.086 0.000 0.290 36 V C 0.260 176.372 176.094 0.030 0.000 1.037 36 V CA -0.520 61.785 62.300 0.008 0.000 0.908 36 V CB 1.435 33.256 31.823 -0.003 0.000 0.985 36 V HN 0.604 nan 8.190 nan 0.000 0.454 37 I N 4.798 125.390 120.570 0.036 0.000 2.362 37 I HA 0.484 4.705 4.170 0.086 0.000 0.289 37 I C 0.189 176.341 176.117 0.058 0.000 0.994 37 I CA -0.513 60.820 61.300 0.055 0.000 1.158 37 I CB 1.414 39.448 38.000 0.057 0.000 1.315 37 I HN 0.493 nan 8.210 nan 0.000 0.451 38 R N 3.895 124.430 120.500 0.060 0.000 2.308 38 R HA 0.446 4.838 4.340 0.086 0.000 0.305 38 R C -0.121 176.225 176.300 0.076 0.000 1.053 38 R CA -0.351 55.783 56.100 0.055 0.000 0.957 38 R CB 1.161 31.485 30.300 0.041 0.000 1.022 38 R HN 0.659 nan 8.270 nan 0.000 0.461 39 T N 0.466 115.073 114.554 0.088 0.000 2.885 39 T HA 0.467 4.868 4.350 0.086 0.000 0.285 39 T C -2.629 172.111 174.700 0.068 0.000 1.019 39 T CA -2.866 59.298 62.100 0.108 0.000 1.010 39 T CB 2.161 71.133 68.868 0.173 0.000 1.022 39 T HN 0.187 nan 8.240 nan 0.000 0.466 40 P HA 0.416 nan 4.420 nan 0.000 0.268 40 P C -1.016 176.390 177.300 0.178 0.000 1.205 40 P CA -0.136 63.056 63.100 0.154 0.000 0.771 40 P CB 0.384 32.202 31.700 0.197 0.000 0.858 41 A N 3.310 126.263 122.820 0.221 0.000 2.374 41 A HA 0.700 5.072 4.320 0.086 0.000 0.317 41 A C -1.473 176.303 177.584 0.321 0.000 1.094 41 A CA -0.497 51.663 52.037 0.206 0.000 0.765 41 A CB 0.671 19.732 19.000 0.102 0.000 1.268 41 A HN 0.470 nan 8.150 nan 0.000 0.438 42 F N 2.165 122.204 119.950 0.147 0.000 2.444 42 F HA 0.697 5.273 4.527 0.082 0.000 0.342 42 F C -0.393 175.438 175.800 0.052 0.000 1.121 42 F CA -0.900 57.187 58.000 0.145 0.000 0.997 42 F CB 1.534 40.608 39.000 0.123 0.000 1.130 42 F HN 0.479 nan 8.300 nan 0.000 0.454 43 M N 8.421 127.540 119.600 -0.803 0.000 2.066 43 M HA 0.364 4.895 4.480 0.086 0.000 0.340 43 M C -2.494 173.329 176.300 -0.796 0.000 1.053 43 M CA -1.820 53.120 55.300 -0.600 0.000 0.983 43 M CB 1.300 33.646 32.600 -0.424 0.000 1.520 43 M HN 0.331 nan 8.290 nan 0.000 0.428 44 P HA 0.079 nan 4.420 nan 0.000 0.269 44 P C -0.786 176.333 177.300 -0.302 0.000 1.209 44 P CA -0.244 62.689 63.100 -0.278 0.000 0.776 44 P CB 0.621 32.237 31.700 -0.140 0.000 0.876 45 V N 2.808 122.595 119.914 -0.212 0.000 2.427 45 V HA 0.550 4.722 4.120 0.086 0.000 0.286 45 V C 0.876 176.877 176.094 -0.155 0.000 1.034 45 V CA -0.196 61.998 62.300 -0.176 0.000 0.893 45 V CB 1.264 33.019 31.823 -0.113 0.000 0.982 45 V HN 0.700 nan 8.190 nan 0.000 0.452 46 G N 2.596 111.296 108.800 -0.166 0.000 2.384 46 G HA2 0.460 4.472 3.960 0.086 0.000 0.316 46 G HA3 0.460 4.472 3.960 0.086 0.000 0.316 46 G C 0.482 175.315 174.900 -0.111 0.000 1.160 46 G CA -0.090 44.921 45.100 -0.148 0.000 0.936 46 G HN 0.661 nan 8.290 nan 0.000 0.455 47 T N 2.511 116.989 114.554 -0.127 0.000 2.671 47 T HA 0.097 4.498 4.350 0.086 0.000 0.250 47 T C 1.905 176.522 174.700 -0.139 0.000 1.068 47 T CA 1.388 63.364 62.100 -0.205 0.000 1.177 47 T CB -0.016 68.676 68.868 -0.294 0.000 0.876 47 T HN 0.612 nan 8.240 nan 0.000 0.405 48 A N 0.564 123.328 122.820 -0.094 0.000 3.293 48 A HA 0.703 5.075 4.320 0.086 0.000 0.282 48 A C 0.978 178.581 177.584 0.032 0.000 1.394 48 A CA 0.224 52.260 52.037 -0.002 0.000 1.118 48 A CB -1.313 17.690 19.000 0.005 0.000 1.133 48 A HN 1.066 nan 8.150 nan 0.000 0.627 49 A N -0.529 122.311 122.820 0.034 0.000 2.869 49 A HA -0.061 4.311 4.320 0.086 0.000 0.280 49 A C 0.582 178.153 177.584 -0.022 0.000 1.458 49 A CA 1.390 53.462 52.037 0.058 0.000 0.776 49 A CB -2.189 16.954 19.000 0.238 0.000 1.028 49 A HN 2.172 nan 8.150 nan 0.000 0.547 50 T N -1.609 112.910 114.554 -0.058 0.000 3.159 50 T HA 0.474 4.876 4.350 0.086 0.000 0.343 50 T C -0.744 173.900 174.700 -0.093 0.000 1.364 50 T CA 0.297 62.351 62.100 -0.077 0.000 1.102 50 T CB 1.335 70.164 68.868 -0.065 0.000 1.263 50 T HN 1.192 nan 8.240 nan 0.000 0.477 51 V N 6.042 125.894 119.914 -0.103 0.000 2.389 51 V HA 0.350 4.522 4.120 0.086 0.000 0.264 51 V C 0.933 176.990 176.094 -0.062 0.000 1.049 51 V CA -0.592 61.646 62.300 -0.104 0.000 0.932 51 V CB 0.698 32.444 31.823 -0.129 0.000 1.011 51 V HN 0.947 nan 8.190 nan 0.000 0.475 52 K N 5.299 125.665 120.400 -0.055 0.000 2.392 52 K HA -0.077 4.295 4.320 0.086 0.000 0.259 52 K C 1.039 177.623 176.600 -0.027 0.000 1.141 52 K CA 0.928 57.192 56.287 -0.039 0.000 1.208 52 K CB -0.357 32.123 32.500 -0.033 0.000 0.786 52 K HN 1.309 nan 8.250 nan 0.000 0.498 53 A N 3.007 125.810 122.820 -0.028 0.000 2.899 53 A HA -0.188 4.184 4.320 0.086 0.000 0.257 53 A C -0.378 177.201 177.584 -0.009 0.000 1.335 53 A CA 1.281 53.305 52.037 -0.022 0.000 0.924 53 A CB -1.963 17.021 19.000 -0.027 0.000 1.105 53 A HN 0.589 nan 8.150 nan 0.000 0.765 54 L N -1.092 120.128 121.223 -0.005 0.000 2.408 54 L HA 0.463 4.854 4.340 0.086 0.000 0.268 54 L C 0.371 177.254 176.870 0.022 0.000 0.986 54 L CA -0.859 53.991 54.840 0.017 0.000 0.820 54 L CB 1.960 44.035 42.059 0.027 0.000 1.303 54 L HN 0.249 nan 8.230 nan 0.000 0.411 55 K N 2.465 122.891 120.400 0.042 0.000 2.202 55 K HA 0.193 4.565 4.320 0.086 0.000 0.264 55 K C -1.678 174.981 176.600 0.098 0.000 1.010 55 K CA -1.460 54.859 56.287 0.054 0.000 0.940 55 K CB 1.104 33.637 32.500 0.056 0.000 0.983 55 K HN 0.223 nan 8.250 nan 0.000 0.475 56 P HA -0.255 nan 4.420 nan 0.000 0.216 56 P C 0.712 178.192 177.300 0.299 0.000 1.150 56 P CA 1.395 64.666 63.100 0.285 0.000 0.837 56 P CB 0.122 32.026 31.700 0.341 0.000 0.786 57 E N -1.188 119.116 120.200 0.173 0.000 2.153 57 E HA -0.151 4.251 4.350 0.086 0.000 0.194 57 E C 1.343 178.027 176.600 0.141 0.000 0.988 57 E CA 1.538 58.014 56.400 0.127 0.000 0.811 57 E CB -1.504 28.242 29.700 0.077 0.000 0.746 57 E HN 0.173 nan 8.360 nan 0.000 0.466 58 T N 1.149 115.785 114.554 0.136 0.000 2.857 58 T HA -0.060 4.341 4.350 0.086 0.000 0.266 58 T C 2.110 176.904 174.700 0.156 0.000 1.048 58 T CA 1.131 63.309 62.100 0.131 0.000 1.139 58 T CB -0.143 68.790 68.868 0.108 0.000 0.874 58 T HN 0.032 nan 8.240 nan 0.000 0.455 59 V N 1.904 121.927 119.914 0.182 0.000 2.295 59 V HA -0.164 4.008 4.120 0.086 0.000 0.246 59 V C 2.666 178.934 176.094 0.289 0.000 1.049 59 V CA 1.672 64.086 62.300 0.189 0.000 1.024 59 V CB -0.572 31.318 31.823 0.112 0.000 0.648 59 V HN 0.259 nan 8.190 nan 0.000 0.447 60 R N 1.296 122.030 120.500 0.390 0.000 2.096 60 R HA -0.056 4.336 4.340 0.086 0.000 0.235 60 R C 2.126 178.533 176.300 0.177 0.000 1.127 60 R CA 1.887 58.168 56.100 0.302 0.000 0.968 60 R CB -1.080 29.302 30.300 0.137 0.000 0.861 60 R HN 0.425 nan 8.270 nan 0.000 0.440 61 A N -0.324 122.585 122.820 0.148 0.000 1.978 61 A HA -0.173 4.199 4.320 0.086 0.000 0.220 61 A C 2.146 179.807 177.584 0.129 0.000 1.170 61 A CA 2.150 54.255 52.037 0.114 0.000 0.636 61 A CB -1.269 17.795 19.000 0.107 0.000 0.810 61 A HN 0.648 nan 8.150 nan 0.000 0.448 62 T N -4.318 110.330 114.554 0.156 0.000 3.007 62 T HA 0.310 4.712 4.350 0.086 0.000 0.270 62 T C 1.428 176.230 174.700 0.169 0.000 1.107 62 T CA 1.463 63.663 62.100 0.168 0.000 1.118 62 T CB -0.102 68.865 68.868 0.164 0.000 0.889 62 T HN 1.699 nan 8.240 nan 0.000 0.506 63 G N 0.585 109.483 108.800 0.163 0.000 2.205 63 G HA2 0.120 4.132 3.960 0.086 0.000 0.180 63 G HA3 0.120 4.132 3.960 0.086 0.000 0.180 63 G C 0.229 175.234 174.900 0.175 0.000 1.004 63 G CA -0.181 45.010 45.100 0.151 0.000 0.670 63 G HN 1.070 nan 8.290 nan 0.000 0.496 64 A N 0.427 123.378 122.820 0.219 0.000 2.477 64 A HA 0.539 4.911 4.320 0.086 0.000 0.246 64 A C 0.991 178.765 177.584 0.316 0.000 1.078 64 A CA 0.919 53.103 52.037 0.245 0.000 0.770 64 A CB 0.306 19.433 19.000 0.211 0.000 1.011 64 A HN 0.161 nan 8.150 nan 0.000 0.494 65 D N 0.557 121.107 120.400 0.251 0.000 2.392 65 D HA 0.207 4.899 4.640 0.086 0.000 0.206 65 D C 0.222 176.731 176.300 0.349 0.000 1.046 65 D CA 0.837 54.979 54.000 0.237 0.000 0.865 65 D CB 0.470 41.352 40.800 0.135 0.000 0.969 65 D HN 0.587 nan 8.370 nan 0.000 0.509 66 I N 0.395 121.156 120.570 0.318 0.000 2.908 66 I HA 0.297 4.519 4.170 0.086 0.000 0.300 66 I C -1.764 174.321 176.117 -0.053 0.000 1.385 66 I CA -0.959 60.495 61.300 0.257 0.000 1.004 66 I CB 2.282 40.341 38.000 0.098 0.000 1.309 66 I HN -0.225 nan 8.210 nan 0.000 0.449 67 I N 3.913 124.323 120.570 -0.267 0.000 3.002 67 I HA 0.606 4.828 4.170 0.086 0.000 0.310 67 I C -1.819 174.099 176.117 -0.332 0.000 1.087 67 I CA -0.962 60.057 61.300 -0.467 0.000 1.017 67 I CB 2.106 39.590 38.000 -0.860 0.000 1.226 67 I HN 0.641 nan 8.210 nan 0.000 0.443 68 L N 2.319 123.362 121.223 -0.301 0.000 2.325 68 L HA 0.879 5.270 4.340 0.086 0.000 0.278 68 L C -0.044 176.726 176.870 -0.167 0.000 1.023 68 L CA -0.133 54.581 54.840 -0.209 0.000 0.811 68 L CB 1.490 43.443 42.059 -0.176 0.000 1.249 68 L HN 0.930 nan 8.230 nan 0.000 0.431 69 G N 1.400 110.135 108.800 -0.109 0.000 2.511 69 G HA2 0.588 4.599 3.960 0.086 0.000 0.318 69 G HA3 0.588 4.599 3.960 0.086 0.000 0.318 69 G C -1.264 173.643 174.900 0.012 0.000 1.210 69 G CA -0.253 44.811 45.100 -0.061 0.000 0.969 69 G HN 0.848 nan 8.290 nan 0.000 0.484 70 N N -0.537 118.206 118.700 0.071 0.000 2.372 70 N HA 0.490 5.282 4.740 0.086 0.000 0.285 70 N C 0.897 176.499 175.510 0.152 0.000 1.008 70 N CA -0.070 53.074 53.050 0.157 0.000 0.880 70 N CB 1.506 40.181 38.487 0.314 0.000 1.239 70 N HN 0.419 nan 8.380 nan 0.000 0.484 71 T N 0.013 114.653 114.554 0.142 0.000 2.821 71 T HA -0.115 4.287 4.350 0.086 0.000 0.267 71 T C 1.573 176.347 174.700 0.124 0.000 1.046 71 T CA 1.537 63.708 62.100 0.117 0.000 1.139 71 T CB -0.435 68.511 68.868 0.130 0.000 0.871 71 T HN 0.679 nan 8.240 nan 0.000 0.454 72 Y N 1.850 122.166 120.300 0.027 0.000 2.089 72 Y HA -0.223 4.379 4.550 0.086 0.000 0.282 72 Y C 2.609 178.472 175.900 -0.062 0.000 1.139 72 Y CA 1.505 59.572 58.100 -0.055 0.000 1.123 72 Y CB -0.602 37.744 38.460 -0.189 0.000 0.980 72 Y HN 0.333 nan 8.280 nan 0.000 0.493 73 H N -0.049 119.034 119.070 0.021 0.000 2.321 73 H HA -0.156 4.453 4.556 0.089 0.000 0.300 73 H C 2.417 177.691 175.328 -0.089 0.000 1.087 73 H CA 2.066 58.081 56.048 -0.055 0.000 1.319 73 H CB -0.532 29.280 29.762 0.084 0.000 1.379 73 H HN 0.379 nan 8.280 nan 0.000 0.501 74 L N 0.844 122.114 121.223 0.078 0.000 2.093 74 L HA -0.179 4.213 4.340 0.086 0.000 0.208 74 L C 2.865 179.694 176.870 -0.068 0.000 1.085 74 L CA 1.110 55.957 54.840 0.011 0.000 0.755 74 L CB -0.443 41.627 42.059 0.018 0.000 0.904 74 L HN 0.299 nan 8.230 nan 0.000 0.435 75 M N -1.346 118.191 119.600 -0.104 0.000 2.296 75 M HA -0.131 4.401 4.480 0.086 0.000 0.265 75 M C 1.896 178.045 176.300 -0.250 0.000 1.064 75 M CA 1.772 56.974 55.300 -0.163 0.000 1.109 75 M CB -0.331 32.177 32.600 -0.154 0.000 1.396 75 M HN 0.148 nan 8.290 nan 0.000 0.430 76 L N -0.212 120.848 121.223 -0.272 0.000 2.102 76 L HA 0.185 4.577 4.340 0.086 0.000 0.202 76 L C 1.436 178.233 176.870 -0.122 0.000 1.076 76 L CA 0.587 55.279 54.840 -0.247 0.000 0.761 76 L CB -0.020 41.869 42.059 -0.284 0.000 0.921 76 L HN 0.332 nan 8.230 nan 0.000 0.444 77 R N 0.135 120.586 120.500 -0.082 0.000 2.522 77 R HA 0.224 4.616 4.340 0.086 0.000 0.283 77 R C -2.311 173.992 176.300 0.004 0.000 1.074 77 R CA -1.191 54.891 56.100 -0.029 0.000 0.925 77 R CB 2.099 32.394 30.300 -0.010 0.000 1.205 77 R HN -0.250 nan 8.270 nan 0.000 0.436 78 P HA 0.171 nan 4.420 nan 0.000 0.249 78 P C -0.159 177.089 177.300 -0.086 0.000 1.229 78 P CA 0.463 63.542 63.100 -0.035 0.000 0.788 78 P CB 0.629 32.313 31.700 -0.026 0.000 1.072 79 G N -0.223 108.517 108.800 -0.101 0.000 2.906 79 G HA2 0.078 4.090 3.960 0.086 0.000 0.686 79 G HA3 0.078 4.090 3.960 0.086 0.000 0.686 79 G C 0.618 175.442 174.900 -0.127 0.000 1.170 79 G CA -0.435 44.600 45.100 -0.108 0.000 0.775 79 G HN 0.159 nan 8.290 nan 0.000 0.630 80 A N 1.083 123.839 122.820 -0.107 0.000 1.873 80 A HA 0.134 4.506 4.320 0.086 0.000 0.215 80 A C 2.117 179.638 177.584 -0.106 0.000 1.186 80 A CA 2.433 54.410 52.037 -0.100 0.000 0.616 80 A CB -0.409 18.549 19.000 -0.069 0.000 0.823 80 A HN 0.891 nan 8.150 nan 0.000 0.442 81 E N -0.453 119.696 120.200 -0.085 0.000 2.085 81 E HA -0.186 4.215 4.350 0.086 0.000 0.194 81 E C 2.141 178.683 176.600 -0.098 0.000 0.994 81 E CA 1.476 57.830 56.400 -0.076 0.000 0.801 81 E CB -0.275 29.393 29.700 -0.054 0.000 0.743 81 E HN 0.636 nan 8.360 nan 0.000 0.453 82 R N 0.401 120.831 120.500 -0.116 0.000 2.073 82 R HA -0.094 4.297 4.340 0.086 0.000 0.234 82 R C 2.234 178.403 176.300 -0.218 0.000 1.134 82 R CA 1.433 57.447 56.100 -0.142 0.000 0.952 82 R CB -0.363 29.852 30.300 -0.142 0.000 0.850 82 R HN 0.180 nan 8.270 nan 0.000 0.433 83 I N 0.923 121.318 120.570 -0.292 0.000 2.208 83 I HA -0.270 3.952 4.170 0.086 0.000 0.245 83 I C 2.574 178.557 176.117 -0.223 0.000 1.097 83 I CA 1.291 62.355 61.300 -0.394 0.000 1.363 83 I CB -0.440 37.335 38.000 -0.375 0.000 1.051 83 I HN 0.369 nan 8.210 nan 0.000 0.413 84 A N 1.058 123.782 122.820 -0.159 0.000 1.877 84 A HA -0.237 4.135 4.320 0.086 0.000 0.216 84 A C 2.299 179.829 177.584 -0.089 0.000 1.186 84 A CA 1.730 53.696 52.037 -0.118 0.000 0.620 84 A CB -0.490 18.444 19.000 -0.110 0.000 0.822 84 A HN 0.333 nan 8.150 nan 0.000 0.443 85 K N -0.811 119.538 120.400 -0.085 0.000 2.103 85 K HA -0.086 4.285 4.320 0.086 0.000 0.207 85 K C 1.317 177.889 176.600 -0.046 0.000 1.048 85 K CA 1.096 57.349 56.287 -0.057 0.000 0.930 85 K CB -0.280 32.188 32.500 -0.054 0.000 0.716 85 K HN 0.280 nan 8.250 nan 0.000 0.444 86 L N -0.408 120.773 121.223 -0.071 0.000 2.552 86 L HA 0.047 4.439 4.340 0.086 0.000 0.227 86 L C 1.315 178.193 176.870 0.013 0.000 1.146 86 L CA 1.404 56.228 54.840 -0.027 0.000 0.858 86 L CB -0.442 41.575 42.059 -0.069 0.000 0.969 86 L HN 0.519 nan 8.230 nan 0.000 0.451 87 G N -1.992 106.801 108.800 -0.011 0.000 2.168 87 G HA2 0.127 4.139 3.960 0.086 0.000 0.197 87 G HA3 0.127 4.139 3.960 0.086 0.000 0.197 87 G C 0.655 175.572 174.900 0.029 0.000 0.997 87 G CA -0.194 44.915 45.100 0.016 0.000 0.658 87 G HN 0.899 nan 8.290 nan 0.000 0.513 88 G N -1.710 107.090 108.800 -0.000 0.000 2.629 88 G HA2 0.206 4.218 3.960 0.086 0.000 0.686 88 G HA3 0.206 4.218 3.960 0.086 0.000 0.686 88 G C 0.432 175.388 174.900 0.093 0.000 1.232 88 G CA -0.014 45.105 45.100 0.032 0.000 0.803 88 G HN 1.523 nan 8.290 nan 0.000 0.638 89 L N 0.582 121.853 121.223 0.080 0.000 2.046 89 L HA 0.067 4.459 4.340 0.086 0.000 0.208 89 L C 2.529 179.484 176.870 0.140 0.000 1.077 89 L CA 3.112 58.010 54.840 0.097 0.000 0.747 89 L CB -0.943 41.103 42.059 -0.022 0.000 0.896 89 L HN 0.770 nan 8.230 nan 0.000 0.432 90 H N -1.548 117.616 119.070 0.156 0.000 2.290 90 H HA -0.162 4.445 4.556 0.085 0.000 0.298 90 H C 2.563 177.985 175.328 0.158 0.000 1.087 90 H CA 2.088 58.242 56.048 0.177 0.000 1.291 90 H CB -0.583 29.256 29.762 0.128 0.000 1.369 90 H HN 0.421 nan 8.280 nan 0.000 0.492 91 S N -0.435 115.425 115.700 0.267 0.000 2.368 91 S HA -0.195 4.326 4.470 0.086 0.000 0.225 91 S C 2.041 176.767 174.600 0.211 0.000 1.030 91 S CA 1.106 59.419 58.200 0.188 0.000 0.999 91 S CB -0.516 62.772 63.200 0.147 0.000 0.844 91 S HN 0.343 nan 8.310 nan 0.000 0.459 92 F N 3.211 123.196 119.950 0.058 0.000 2.043 92 F HA -0.120 4.463 4.527 0.094 0.000 0.297 92 F C 2.237 178.060 175.800 0.039 0.000 1.121 92 F CA 2.348 60.369 58.000 0.035 0.000 1.199 92 F CB -0.613 38.398 39.000 0.017 0.000 0.968 92 F HN 0.395 nan 8.300 nan 0.000 0.478 93 M N -1.411 118.221 119.600 0.052 0.000 2.541 93 M HA 0.381 4.912 4.480 0.086 0.000 0.252 93 M C 1.327 177.647 176.300 0.033 0.000 1.125 93 M CA 1.046 56.308 55.300 -0.063 0.000 1.091 93 M CB -0.124 32.477 32.600 0.001 0.000 1.420 93 M HN 0.260 nan 8.290 nan 0.000 0.486 94 G N 1.399 110.261 108.800 0.103 0.000 2.171 94 G HA2 -0.234 3.778 3.960 0.086 0.000 0.238 94 G HA3 -0.234 3.778 3.960 0.086 0.000 0.238 94 G C -0.780 174.243 174.900 0.205 0.000 1.039 94 G CA 0.103 45.273 45.100 0.118 0.000 0.759 94 G HN 0.755 nan 8.290 nan 0.000 0.501 95 W N 1.834 123.163 121.300 0.047 0.000 2.424 95 W HA 0.505 5.207 4.660 0.069 0.000 0.318 95 W C 0.103 176.721 176.519 0.166 0.000 1.016 95 W CA -0.152 57.231 57.345 0.064 0.000 1.268 95 W CB 1.202 30.672 29.460 0.016 0.000 1.297 95 W HN 0.289 nan 8.180 nan 0.000 0.428 96 D N 3.323 123.575 120.400 -0.247 0.000 2.340 96 D HA 0.088 4.780 4.640 0.086 0.000 0.217 96 D C 0.413 176.559 176.300 -0.257 0.000 1.081 96 D CA 0.127 54.043 54.000 -0.141 0.000 0.842 96 D CB 0.376 41.091 40.800 -0.142 0.000 0.934 96 D HN 0.174 nan 8.370 nan 0.000 0.511 97 R N 0.116 120.226 120.500 -0.649 0.000 2.606 97 R HA 0.489 4.880 4.340 0.086 0.000 0.249 97 R C -2.405 174.059 176.300 0.273 0.000 1.127 97 R CA -2.046 53.867 56.100 -0.312 0.000 1.133 97 R CB 0.095 30.071 30.300 -0.540 0.000 1.243 97 R HN -0.036 nan 8.270 nan 0.000 0.558 98 P HA -0.005 nan 4.420 nan 0.000 0.266 98 P C -0.818 176.756 177.300 0.457 0.000 1.193 98 P CA 0.813 64.127 63.100 0.358 0.000 0.770 98 P CB 0.432 32.254 31.700 0.203 0.000 0.836 99 I N 2.480 123.239 120.570 0.314 0.000 2.569 99 I HA 0.347 4.568 4.170 0.086 0.000 0.290 99 I C -0.454 175.663 176.117 -0.001 0.000 1.088 99 I CA -0.867 60.485 61.300 0.088 0.000 1.047 99 I CB 1.932 39.895 38.000 -0.061 0.000 1.237 99 I HN 0.170 nan 8.210 nan 0.000 0.421 100 L N 6.587 127.749 121.223 -0.101 0.000 2.307 100 L HA 0.624 5.015 4.340 0.086 0.000 0.284 100 L C -0.181 176.623 176.870 -0.109 0.000 1.023 100 L CA -0.061 54.684 54.840 -0.158 0.000 0.810 100 L CB 1.561 43.445 42.059 -0.291 0.000 1.231 100 L HN 0.704 nan 8.230 nan 0.000 0.423 101 T N -0.186 114.330 114.554 -0.063 0.000 2.797 101 T HA 0.489 4.891 4.350 0.086 0.000 0.279 101 T C -0.517 174.194 174.700 0.019 0.000 0.991 101 T CA -0.968 61.124 62.100 -0.012 0.000 0.979 101 T CB 1.335 70.214 68.868 0.018 0.000 0.943 101 T HN 0.637 nan 8.240 nan 0.000 0.444 102 D N 1.445 121.874 120.400 0.049 0.000 2.358 102 D HA 0.243 4.935 4.640 0.086 0.000 0.244 102 D C 1.324 177.688 176.300 0.107 0.000 1.163 102 D CA -0.552 53.492 54.000 0.073 0.000 0.945 102 D CB 0.629 41.475 40.800 0.077 0.000 1.152 102 D HN 0.473 nan 8.370 nan 0.000 0.451 103 S N -0.776 115.001 115.700 0.128 0.000 2.522 103 S HA 0.220 4.742 4.470 0.086 0.000 0.227 103 S C 1.842 176.619 174.600 0.295 0.000 0.986 103 S CA 0.250 58.585 58.200 0.226 0.000 0.929 103 S CB -0.511 62.859 63.200 0.284 0.000 0.769 103 S HN 1.208 nan 8.310 nan 0.000 0.529 104 G N 0.795 109.722 108.800 0.212 0.000 2.317 104 G HA2 -0.266 3.746 3.960 0.086 0.000 0.227 104 G HA3 -0.266 3.746 3.960 0.086 0.000 0.227 104 G C 1.163 176.134 174.900 0.118 0.000 1.042 104 G CA 0.125 45.353 45.100 0.214 0.000 0.623 104 G HN 0.974 nan 8.290 nan 0.000 0.509 105 G N 0.185 109.071 108.800 0.143 0.000 2.513 105 G HA2 -0.222 3.790 3.960 0.086 0.000 0.219 105 G HA3 -0.222 3.790 3.960 0.086 0.000 0.219 105 G C 1.455 176.288 174.900 -0.112 0.000 1.160 105 G CA 1.915 46.978 45.100 -0.061 0.000 0.767 105 G HN 0.867 nan 8.290 nan 0.000 0.571 106 Y N 1.534 121.724 120.300 -0.184 0.000 2.114 106 Y HA -0.221 4.380 4.550 0.086 0.000 0.282 106 Y C 3.082 178.824 175.900 -0.263 0.000 1.165 106 Y CA 2.444 60.434 58.100 -0.184 0.000 1.148 106 Y CB -0.280 38.100 38.460 -0.132 0.000 0.972 106 Y HN 0.257 nan 8.280 nan 0.000 0.504 107 Q N -0.522 119.072 119.800 -0.344 0.000 2.119 107 Q HA -0.096 4.296 4.340 0.086 0.000 0.201 107 Q C 2.416 177.756 176.000 -1.101 0.000 0.972 107 Q CA 1.636 57.020 55.803 -0.698 0.000 0.847 107 Q CB -0.770 27.576 28.738 -0.653 0.000 0.903 107 Q HN 0.407 nan 8.270 nan 0.000 0.433 108 V N 0.201 119.501 119.914 -1.024 0.000 2.392 108 V HA -0.226 3.946 4.120 0.086 0.000 0.249 108 V C 1.667 177.403 176.094 -0.597 0.000 1.059 108 V CA 1.401 63.107 62.300 -0.990 0.000 1.051 108 V CB -0.417 30.910 31.823 -0.826 0.000 0.658 108 V HN 0.432 nan 8.190 nan 0.000 0.455 109 M N -0.841 118.483 119.600 -0.460 0.000 2.618 109 M HA 0.105 4.636 4.480 0.086 0.000 0.240 109 M C 1.584 177.671 176.300 -0.355 0.000 1.123 109 M CA 0.747 55.856 55.300 -0.319 0.000 1.060 109 M CB -0.344 32.112 32.600 -0.239 0.000 1.535 109 M HN 0.345 nan 8.290 nan 0.000 0.507 110 S N -0.876 114.541 115.700 -0.473 0.000 2.663 110 S HA 0.244 4.766 4.470 0.086 0.000 0.247 110 S C 1.367 175.756 174.600 -0.351 0.000 1.074 110 S CA -0.105 57.847 58.200 -0.412 0.000 0.955 110 S CB 0.759 63.637 63.200 -0.536 0.000 0.901 110 S HN 0.279 nan 8.310 nan 0.000 0.505 111 L N 1.244 122.187 121.223 -0.467 0.000 2.685 111 L HA 0.390 4.781 4.340 0.086 0.000 0.235 111 L C 1.114 177.804 176.870 -0.300 0.000 1.070 111 L CA 0.336 54.909 54.840 -0.446 0.000 0.888 111 L CB -0.092 41.585 42.059 -0.636 0.000 1.203 111 L HN 0.233 nan 8.230 nan 0.000 0.499 116 K N 2.668 123.160 120.400 0.153 0.000 2.339 116 K HA 0.460 4.832 4.320 0.086 0.000 0.264 116 K C -0.439 176.251 176.600 0.151 0.000 0.986 116 K CA -0.521 55.839 56.287 0.122 0.000 0.866 116 K CB 1.137 33.696 32.500 0.098 0.000 1.103 116 K HN 0.706 nan 8.250 nan 0.000 0.441 117 Q N 1.664 121.548 119.800 0.141 0.000 2.235 117 Q HA 0.405 4.797 4.340 0.086 0.000 0.256 117 Q C -0.710 175.394 176.000 0.173 0.000 0.951 117 Q CA -0.739 55.174 55.803 0.184 0.000 0.890 117 Q CB 2.026 30.863 28.738 0.165 0.000 1.279 117 Q HN 0.780 nan 8.270 nan 0.000 0.444 118 S N -0.449 115.395 115.700 0.241 0.000 2.672 118 S HA 0.198 4.720 4.470 0.086 0.000 0.271 118 S C 0.260 175.067 174.600 0.344 0.000 1.171 118 S CA -0.785 57.545 58.200 0.216 0.000 0.817 118 S CB 1.199 64.498 63.200 0.165 0.000 1.150 118 S HN 0.654 nan 8.310 nan 0.000 0.478 119 E N 0.420 120.788 120.200 0.280 0.000 2.338 119 E HA -0.036 4.366 4.350 0.086 0.000 0.197 119 E C 1.482 178.389 176.600 0.512 0.000 1.007 119 E CA 1.549 58.176 56.400 0.379 0.000 0.849 119 E CB -0.087 29.744 29.700 0.218 0.000 0.774 119 E HN 0.644 nan 8.360 nan 0.000 0.506 120 E N -0.711 119.670 120.200 0.303 0.000 2.230 120 E HA 0.167 4.568 4.350 0.086 0.000 0.192 120 E C 0.627 177.241 176.600 0.024 0.000 0.987 120 E CA 0.880 57.372 56.400 0.153 0.000 0.841 120 E CB 0.334 30.084 29.700 0.083 0.000 0.783 120 E HN 0.265 nan 8.360 nan 0.000 0.481 121 G N -1.486 107.403 108.800 0.148 0.000 2.373 121 G HA2 0.158 4.170 3.960 0.086 0.000 0.250 121 G HA3 0.158 4.170 3.960 0.086 0.000 0.250 121 G C -1.655 173.382 174.900 0.229 0.000 1.304 121 G CA -0.340 44.756 45.100 -0.007 0.000 0.948 121 G HN 0.342 nan 8.290 nan 0.000 0.474 122 V N 0.184 120.226 119.914 0.214 0.000 2.709 122 V HA 0.833 5.005 4.120 0.086 0.000 0.308 122 V C -0.471 175.818 176.094 0.326 0.000 1.062 122 V CA 0.111 62.590 62.300 0.298 0.000 0.901 122 V CB 1.968 34.003 31.823 0.354 0.000 1.003 122 V HN 1.154 nan 8.190 nan 0.000 0.425 123 T N 7.436 122.166 114.554 0.294 0.000 2.855 123 T HA 0.850 5.252 4.350 0.086 0.000 0.281 123 T C -0.919 173.993 174.700 0.352 0.000 1.007 123 T CA -0.120 62.115 62.100 0.227 0.000 1.009 123 T CB 1.158 70.080 68.868 0.090 0.000 0.983 123 T HN 0.830 nan 8.240 nan 0.000 0.455 124 F N -0.833 119.180 119.950 0.104 0.000 2.741 124 F HA 0.711 5.289 4.527 0.086 0.000 0.313 124 F C -1.478 174.390 175.800 0.112 0.000 1.153 124 F CA -1.502 56.568 58.000 0.116 0.000 0.931 124 F CB 1.267 40.364 39.000 0.160 0.000 1.335 124 F HN 0.208 nan 8.300 nan 0.000 0.460 125 K N 1.268 121.810 120.400 0.238 0.000 2.206 125 K HA 0.487 4.859 4.320 0.086 0.000 0.264 125 K C -0.497 176.303 176.600 0.333 0.000 0.967 125 K CA -0.954 55.407 56.287 0.124 0.000 0.844 125 K CB 1.953 34.505 32.500 0.087 0.000 1.099 125 K HN 0.777 nan 8.250 nan 0.000 0.441 126 S N 2.230 118.092 115.700 0.269 0.000 2.549 126 S HA -0.047 4.475 4.470 0.086 0.000 0.286 126 S C 1.155 175.922 174.600 0.278 0.000 1.314 126 S CA -0.523 57.888 58.200 0.350 0.000 1.062 126 S CB 0.247 63.568 63.200 0.201 0.000 0.865 126 S HN 0.716 nan 8.310 nan 0.000 0.498 127 H N 4.412 123.604 119.070 0.203 0.000 2.556 127 H HA 0.156 4.763 4.556 0.086 0.000 0.273 127 H C 0.539 175.929 175.328 0.103 0.000 1.030 127 H CA 0.054 56.190 56.048 0.146 0.000 1.156 127 H CB -0.249 29.609 29.762 0.160 0.000 1.326 127 H HN 0.440 nan 8.280 nan 0.000 0.609 128 L N 0.338 121.443 121.223 -0.198 0.000 2.783 128 L HA 0.148 4.540 4.340 0.086 0.000 0.174 128 L C 1.478 178.312 176.870 -0.060 0.000 1.235 128 L CA 1.090 55.818 54.840 -0.187 0.000 0.862 128 L CB -0.173 41.743 42.059 -0.239 0.000 1.249 128 L HN 0.051 nan 8.230 nan 0.000 0.518 129 D N -0.802 119.578 120.400 -0.035 0.000 2.327 129 D HA 0.282 4.974 4.640 0.086 0.000 0.205 129 D C 1.416 177.713 176.300 -0.004 0.000 0.989 129 D CA 1.037 55.028 54.000 -0.015 0.000 0.873 129 D CB 0.436 41.227 40.800 -0.014 0.000 0.955 129 D HN 0.405 nan 8.370 nan 0.000 0.515 130 G N 0.506 109.315 108.800 0.015 0.000 2.175 130 G HA2 -0.286 3.726 3.960 0.086 0.000 0.244 130 G HA3 -0.286 3.726 3.960 0.086 0.000 0.244 130 G C 0.610 175.493 174.900 -0.028 0.000 0.982 130 G CA 0.434 45.545 45.100 0.018 0.000 0.641 130 G HN 0.468 nan 8.290 nan 0.000 0.527 131 S N -0.524 115.138 115.700 -0.063 0.000 2.617 131 S HA 0.598 5.119 4.470 0.086 0.000 0.255 131 S C 0.502 174.889 174.600 -0.355 0.000 1.318 131 S CA 0.279 58.365 58.200 -0.190 0.000 0.978 131 S CB 1.650 64.729 63.200 -0.201 0.000 0.961 131 S HN 0.779 nan 8.310 nan 0.000 0.582 132 R N 0.291 120.456 120.500 -0.560 0.000 2.732 132 R HA 0.477 4.869 4.340 0.086 0.000 0.278 132 R C -1.316 174.317 176.300 -1.111 0.000 0.976 132 R CA -0.601 55.119 56.100 -0.634 0.000 0.963 132 R CB 0.829 30.927 30.300 -0.336 0.000 1.150 132 R HN 0.900 nan 8.270 nan 0.000 0.478 133 H N 2.967 121.685 119.070 -0.586 0.000 3.038 133 H HA 0.193 4.801 4.556 0.087 0.000 0.362 133 H C -1.232 173.851 175.328 -0.409 0.000 1.167 133 H CA -0.764 54.943 56.048 -0.570 0.000 1.197 133 H CB 1.934 31.206 29.762 -0.816 0.000 1.840 133 H HN 0.436 nan 8.280 nan 0.000 0.540 134 M N 3.815 123.385 119.600 -0.050 0.000 2.268 134 M HA 0.248 4.779 4.480 0.086 0.000 0.340 134 M C -1.769 174.546 176.300 0.026 0.000 1.099 134 M CA -0.774 54.537 55.300 0.019 0.000 1.053 134 M CB -0.318 32.270 32.600 -0.019 0.000 1.284 134 M HN 0.333 nan 8.290 nan 0.000 0.410 135 L N 4.013 125.320 121.223 0.140 0.000 2.360 135 L HA 0.669 5.061 4.340 0.086 0.000 0.276 135 L C -0.114 176.505 176.870 -0.419 0.000 1.121 135 L CA 0.740 55.542 54.840 -0.064 0.000 0.845 135 L CB 0.478 42.632 42.059 0.159 0.000 1.143 135 L HN 0.908 nan 8.230 nan 0.000 0.452 136 S N 3.737 119.012 115.700 -0.709 0.000 2.697 136 S HA 0.667 5.188 4.470 0.086 0.000 0.289 136 S C -2.366 171.587 174.600 -1.079 0.000 1.149 136 S CA -1.199 56.481 58.200 -0.865 0.000 0.850 136 S CB 1.616 64.558 63.200 -0.430 0.000 1.151 136 S HN 0.353 nan 8.310 nan 0.000 0.491 137 P HA -0.078 nan 4.420 nan 0.000 0.215 137 P C 0.925 178.080 177.300 -0.241 0.000 1.157 137 P CA 1.486 64.351 63.100 -0.391 0.000 0.874 137 P CB -0.005 31.577 31.700 -0.198 0.000 0.790 138 E N -1.017 119.053 120.200 -0.216 0.000 2.077 138 E HA -0.192 4.210 4.350 0.086 0.000 0.193 138 E C 2.138 178.662 176.600 -0.127 0.000 0.989 138 E CA 1.066 57.394 56.400 -0.121 0.000 0.800 138 E CB -0.588 29.054 29.700 -0.097 0.000 0.746 138 E HN 0.003 nan 8.360 nan 0.000 0.452 139 R N 0.366 120.749 120.500 -0.195 0.000 2.115 139 R HA 0.024 4.416 4.340 0.086 0.000 0.226 139 R C 2.236 178.451 176.300 -0.141 0.000 1.100 139 R CA 1.561 57.569 56.100 -0.153 0.000 0.980 139 R CB -0.812 29.387 30.300 -0.168 0.000 0.875 139 R HN 0.145 nan 8.270 nan 0.000 0.445 140 S N -0.230 115.327 115.700 -0.238 0.000 2.356 140 S HA -0.036 4.486 4.470 0.086 0.000 0.223 140 S C 1.820 176.426 174.600 0.009 0.000 1.032 140 S CA 1.217 59.343 58.200 -0.124 0.000 1.005 140 S CB -0.205 62.897 63.200 -0.163 0.000 0.867 140 S HN 0.309 nan 8.310 nan 0.000 0.449 141 I N 1.981 122.564 120.570 0.022 0.000 2.226 141 I HA -0.114 4.107 4.170 0.086 0.000 0.245 141 I C 2.571 178.743 176.117 0.092 0.000 1.100 141 I CA 1.527 62.888 61.300 0.101 0.000 1.374 141 I CB -1.579 36.495 38.000 0.123 0.000 1.057 141 I HN 0.560 nan 8.210 nan 0.000 0.413 142 E N 1.330 121.555 120.200 0.042 0.000 2.077 142 E HA -0.208 4.194 4.350 0.086 0.000 0.193 142 E C 2.409 179.059 176.600 0.084 0.000 0.989 142 E CA 1.197 57.633 56.400 0.061 0.000 0.800 142 E CB -0.024 29.684 29.700 0.014 0.000 0.746 142 E HN 0.437 nan 8.360 nan 0.000 0.452 143 I N 0.893 121.485 120.570 0.037 0.000 2.226 143 I HA -0.296 3.925 4.170 0.086 0.000 0.245 143 I C 2.547 178.687 176.117 0.037 0.000 1.100 143 I CA 1.275 62.588 61.300 0.021 0.000 1.374 143 I CB -0.267 37.736 38.000 0.005 0.000 1.057 143 I HN 0.225 nan 8.210 nan 0.000 0.413 144 Q N -0.539 119.305 119.800 0.074 0.000 2.167 144 Q HA -0.266 4.126 4.340 0.086 0.000 0.202 144 Q C 2.066 178.125 176.000 0.099 0.000 0.970 144 Q CA 1.580 57.435 55.803 0.086 0.000 0.855 144 Q CB -0.292 28.517 28.738 0.117 0.000 0.911 144 Q HN 0.583 nan 8.270 nan 0.000 0.438 145 H N 0.899 119.985 119.070 0.027 0.000 2.326 145 H HA -0.037 4.571 4.556 0.087 0.000 0.301 145 H C 1.794 177.124 175.328 0.002 0.000 1.081 145 H CA 1.348 57.400 56.048 0.005 0.000 1.334 145 H CB -0.217 29.529 29.762 -0.028 0.000 1.385 145 H HN 0.103 nan 8.280 nan 0.000 0.504 146 L N -0.023 121.096 121.223 -0.172 0.000 2.079 146 L HA -0.182 4.210 4.340 0.086 0.000 0.210 146 L C 2.373 179.141 176.870 -0.171 0.000 1.081 146 L CA 1.107 55.816 54.840 -0.217 0.000 0.752 146 L CB -0.370 41.637 42.059 -0.088 0.000 0.896 146 L HN 0.345 nan 8.230 nan 0.000 0.433 147 L N -0.657 120.509 121.223 -0.095 0.000 2.291 147 L HA 0.034 4.426 4.340 0.086 0.000 0.214 147 L C 1.456 178.319 176.870 -0.011 0.000 1.120 147 L CA 0.709 55.516 54.840 -0.055 0.000 0.799 147 L CB -0.599 41.446 42.059 -0.024 0.000 0.925 147 L HN 0.504 nan 8.230 nan 0.000 0.446 148 G N 0.465 109.249 108.800 -0.026 0.000 2.165 148 G HA2 -0.270 3.741 3.960 0.086 0.000 0.226 148 G HA3 -0.270 3.741 3.960 0.086 0.000 0.226 148 G C 0.300 175.312 174.900 0.186 0.000 1.035 148 G CA 0.343 45.477 45.100 0.056 0.000 0.744 148 G HN 0.312 nan 8.290 nan 0.000 0.501 149 S N -0.526 115.252 115.700 0.132 0.000 2.560 149 S HA 0.299 4.821 4.470 0.086 0.000 0.284 149 S C 1.407 176.112 174.600 0.175 0.000 1.327 149 S CA 0.668 58.955 58.200 0.146 0.000 1.055 149 S CB 0.498 63.752 63.200 0.091 0.000 0.868 149 S HN 0.292 nan 8.310 nan 0.000 0.506 150 D N 3.031 123.538 120.400 0.179 0.000 2.201 150 D HA 0.128 4.820 4.640 0.086 0.000 0.209 150 D C 0.228 176.584 176.300 0.094 0.000 0.961 150 D CA 0.997 55.089 54.000 0.154 0.000 0.861 150 D CB 0.195 41.098 40.800 0.171 0.000 0.997 150 D HN 0.507 nan 8.370 nan 0.000 0.486 151 I N 2.200 122.762 120.570 -0.013 0.000 2.390 151 I HA 0.143 4.364 4.170 0.086 0.000 0.283 151 I C -0.528 175.494 176.117 -0.159 0.000 1.016 151 I CA -0.564 60.619 61.300 -0.196 0.000 1.151 151 I CB 2.333 40.037 38.000 -0.494 0.000 1.293 151 I HN -0.349 nan 8.210 nan 0.000 0.458 152 V N 6.812 126.692 119.914 -0.056 0.000 2.465 152 V HA 0.350 4.522 4.120 0.086 0.000 0.279 152 V C 0.444 176.519 176.094 -0.032 0.000 1.045 152 V CA -0.464 61.854 62.300 0.030 0.000 0.938 152 V CB 1.400 33.355 31.823 0.220 0.000 0.986 152 V HN 0.569 nan 8.190 nan 0.000 0.467 153 M N 3.680 123.286 119.600 0.010 0.000 2.264 153 M HA 0.520 5.052 4.480 0.086 0.000 0.352 153 M C 0.340 176.677 176.300 0.063 0.000 1.173 153 M CA -0.511 54.802 55.300 0.022 0.000 1.075 153 M CB 1.229 33.852 32.600 0.039 0.000 1.621 153 M HN 0.740 nan 8.290 nan 0.000 0.457 154 A N 2.971 125.801 122.820 0.017 0.000 2.466 154 A HA 0.273 4.645 4.320 0.086 0.000 0.238 154 A C -0.551 177.123 177.584 0.150 0.000 1.074 154 A CA -0.204 51.881 52.037 0.080 0.000 0.774 154 A CB -0.007 18.974 19.000 -0.033 0.000 1.015 154 A HN 0.737 nan 8.150 nan 0.000 0.498 155 F N 2.521 122.515 119.950 0.073 0.000 2.424 155 F HA 0.421 4.999 4.527 0.085 0.000 0.356 155 F C 0.167 176.112 175.800 0.242 0.000 1.110 155 F CA -0.273 57.779 58.000 0.087 0.000 1.161 155 F CB 0.562 39.547 39.000 -0.024 0.000 1.115 155 F HN 0.755 nan 8.300 nan 0.000 0.507 156 D N 3.579 123.817 120.400 -0.270 0.000 2.687 156 D HA 0.243 4.934 4.640 0.086 0.000 0.264 156 D C -1.511 174.708 176.300 -0.135 0.000 1.091 156 D CA -0.802 53.175 54.000 -0.039 0.000 1.123 156 D CB 1.264 42.027 40.800 -0.062 0.000 1.407 156 D HN 0.589 nan 8.370 nan 0.000 0.591 157 E N -0.137 120.010 120.200 -0.089 0.000 2.207 157 E HA 0.371 4.773 4.350 0.086 0.000 0.250 157 E C -1.053 175.494 176.600 -0.089 0.000 0.890 157 E CA -0.807 55.528 56.400 -0.108 0.000 0.749 157 E CB 0.994 30.537 29.700 -0.263 0.000 1.193 157 E HN 0.536 nan 8.360 nan 0.000 0.423 158 C N 3.593 122.867 119.300 -0.044 0.000 2.689 158 C HA 0.287 4.799 4.460 0.086 0.000 0.409 158 C C 0.299 175.290 174.990 0.000 0.000 1.293 158 C CA 0.200 59.219 59.018 0.001 0.000 2.136 158 C CB -0.106 27.699 27.740 0.109 0.000 2.719 158 C HN 0.746 nan 8.230 nan 0.000 0.644 159 T N 6.944 121.509 114.554 0.017 0.000 2.756 159 T HA 0.393 4.795 4.350 0.086 0.000 0.290 159 T C -2.393 172.344 174.700 0.062 0.000 0.985 159 T CA -0.372 61.745 62.100 0.030 0.000 0.955 159 T CB 1.129 70.022 68.868 0.042 0.000 0.930 159 T HN 0.611 nan 8.240 nan 0.000 0.451 160 P HA 0.144 nan 4.420 nan 0.000 0.269 160 P C -1.191 176.170 177.300 0.101 0.000 1.209 160 P CA -0.405 62.734 63.100 0.065 0.000 0.776 160 P CB 0.331 32.043 31.700 0.021 0.000 0.876 161 Y N 4.333 124.632 120.300 -0.001 0.000 2.341 161 Y HA 0.460 5.062 4.550 0.087 0.000 0.337 161 Y C -1.937 173.960 175.900 -0.004 0.000 1.014 161 Y CA -2.216 55.879 58.100 -0.008 0.000 1.111 161 Y CB 0.668 39.116 38.460 -0.021 0.000 1.194 161 Y HN 0.367 nan 8.280 nan 0.000 0.462 162 P HA 0.619 nan 4.420 nan 0.000 0.278 162 P C -1.817 175.332 177.300 -0.252 0.000 1.266 162 P CA -0.595 61.974 63.100 -0.885 0.000 0.807 162 P CB 1.688 32.882 31.700 -0.843 0.000 1.094 163 A N 0.529 123.298 122.820 -0.085 0.000 2.414 163 A HA 0.614 4.986 4.320 0.086 0.000 0.306 163 A C 0.183 177.878 177.584 0.185 0.000 1.054 163 A CA -0.542 51.534 52.037 0.064 0.000 0.724 163 A CB 0.956 20.032 19.000 0.127 0.000 1.267 163 A HN 0.661 nan 8.150 nan 0.000 0.418 164 T N 0.501 115.116 114.554 0.100 0.000 2.898 164 T HA 0.386 4.787 4.350 0.086 0.000 0.301 164 T C -1.840 172.857 174.700 -0.005 0.000 1.049 164 T CA -1.029 61.109 62.100 0.063 0.000 1.095 164 T CB 0.638 69.502 68.868 -0.007 0.000 0.976 164 T HN 0.269 nan 8.240 nan 0.000 0.539 165 P HA -0.169 nan 4.420 nan 0.000 0.216 165 P C 1.963 179.102 177.300 -0.269 0.000 1.153 165 P CA 1.352 64.088 63.100 -0.606 0.000 0.858 165 P CB -0.083 31.238 31.700 -0.630 0.000 0.789 166 S N -0.801 114.802 115.700 -0.161 0.000 2.356 166 S HA -0.180 4.342 4.470 0.086 0.000 0.223 166 S C 1.987 176.549 174.600 -0.062 0.000 1.032 166 S CA 1.215 59.355 58.200 -0.100 0.000 1.005 166 S CB -0.531 62.624 63.200 -0.075 0.000 0.867 166 S HN 0.009 nan 8.310 nan 0.000 0.449 167 R N 0.643 121.121 120.500 -0.037 0.000 2.092 167 R HA 0.084 4.476 4.340 0.086 0.000 0.231 167 R C 2.670 178.973 176.300 0.005 0.000 1.119 167 R CA 1.137 57.228 56.100 -0.015 0.000 0.970 167 R CB -0.583 29.716 30.300 -0.002 0.000 0.864 167 R HN 0.521 nan 8.270 nan 0.000 0.440 168 A N 1.394 124.244 122.820 0.050 0.000 1.933 168 A HA -0.081 4.291 4.320 0.086 0.000 0.218 168 A C 2.360 179.973 177.584 0.048 0.000 1.175 168 A CA 1.616 53.719 52.037 0.111 0.000 0.628 168 A CB -0.495 18.701 19.000 0.327 0.000 0.814 168 A HN 0.378 nan 8.150 nan 0.000 0.444 169 A N -0.642 122.175 122.820 -0.005 0.000 1.873 169 A HA -0.030 4.342 4.320 0.086 0.000 0.215 169 A C 2.443 180.001 177.584 -0.043 0.000 1.186 169 A CA 1.935 53.955 52.037 -0.029 0.000 0.616 169 A CB -0.877 18.085 19.000 -0.062 0.000 0.823 169 A HN 0.433 nan 8.150 nan 0.000 0.442 170 S N 0.234 115.903 115.700 -0.052 0.000 2.370 170 S HA -0.132 4.389 4.470 0.086 0.000 0.226 170 S C 2.292 176.829 174.600 -0.105 0.000 1.033 170 S CA 1.625 59.783 58.200 -0.071 0.000 1.011 170 S CB -0.313 62.849 63.200 -0.063 0.000 0.852 170 S HN 0.623 nan 8.310 nan 0.000 0.457 171 S N 1.197 116.841 115.700 -0.093 0.000 2.383 171 S HA 0.033 4.554 4.470 0.086 0.000 0.227 171 S C 1.865 176.382 174.600 -0.138 0.000 1.026 171 S CA 0.856 58.976 58.200 -0.134 0.000 0.981 171 S CB -0.278 62.871 63.200 -0.085 0.000 0.818 171 S HN 0.405 nan 8.310 nan 0.000 0.472 172 M N 1.859 121.414 119.600 -0.074 0.000 2.099 172 M HA -0.087 4.444 4.480 0.086 0.000 0.262 172 M C 1.714 177.969 176.300 -0.075 0.000 1.067 172 M CA 1.706 56.973 55.300 -0.054 0.000 1.124 172 M CB -0.834 31.763 32.600 -0.006 0.000 1.353 172 M HN 0.248 nan 8.290 nan 0.000 0.410 173 E N -0.238 119.915 120.200 -0.079 0.000 2.077 173 E HA -0.246 4.156 4.350 0.086 0.000 0.193 173 E C 2.140 178.660 176.600 -0.132 0.000 0.989 173 E CA 1.637 57.991 56.400 -0.077 0.000 0.800 173 E CB -0.257 29.404 29.700 -0.066 0.000 0.746 173 E HN 0.507 nan 8.360 nan 0.000 0.452 174 R N 0.468 120.826 120.500 -0.237 0.000 2.081 174 R HA -0.101 4.290 4.340 0.086 0.000 0.235 174 R C 2.221 178.211 176.300 -0.517 0.000 1.131 174 R CA 1.647 57.476 56.100 -0.452 0.000 0.960 174 R CB -0.088 29.823 30.300 -0.648 0.000 0.856 174 R HN -0.013 nan 8.270 nan 0.000 0.436 175 S N 0.377 115.875 115.700 -0.338 0.000 2.382 175 S HA -0.103 4.419 4.470 0.086 0.000 0.228 175 S C 1.798 176.412 174.600 0.024 0.000 1.027 175 S CA 1.293 59.411 58.200 -0.137 0.000 0.991 175 S CB -0.051 63.092 63.200 -0.096 0.000 0.823 175 S HN 0.303 nan 8.310 nan 0.000 0.469 176 M N 1.010 120.611 119.600 0.003 0.000 2.254 176 M HA 0.070 4.602 4.480 0.086 0.000 0.265 176 M C 1.976 178.351 176.300 0.125 0.000 1.066 176 M CA 1.166 56.511 55.300 0.075 0.000 1.123 176 M CB -1.116 31.516 32.600 0.052 0.000 1.388 176 M HN 0.248 nan 8.290 nan 0.000 0.425 177 R N -1.195 119.357 120.500 0.088 0.000 2.075 177 R HA -0.158 4.234 4.340 0.086 0.000 0.232 177 R C 2.054 178.558 176.300 0.341 0.000 1.126 177 R CA 1.175 57.370 56.100 0.159 0.000 0.963 177 R CB -0.222 30.139 30.300 0.101 0.000 0.858 177 R HN 0.369 nan 8.270 nan 0.000 0.435 178 W N 0.588 121.953 121.300 0.109 0.000 2.467 178 W HA 0.084 4.796 4.660 0.086 0.000 0.275 178 W C 2.278 178.895 176.519 0.162 0.000 1.239 178 W CA 0.407 57.842 57.345 0.150 0.000 1.266 178 W CB -0.724 28.841 29.460 0.175 0.000 1.112 178 W HN 0.158 nan 8.180 nan 0.000 0.576 179 A N 0.289 123.328 122.820 0.366 0.000 1.930 179 A HA -0.198 4.174 4.320 0.086 0.000 0.217 179 A C 2.033 179.843 177.584 0.376 0.000 1.175 179 A CA 2.140 54.376 52.037 0.333 0.000 0.627 179 A CB -0.567 18.592 19.000 0.264 0.000 0.815 179 A HN 0.103 nan 8.150 nan 0.000 0.443 180 K N 0.272 120.841 120.400 0.282 0.000 2.057 180 K HA -0.051 4.320 4.320 0.086 0.000 0.206 180 K C 2.015 178.717 176.600 0.170 0.000 1.050 180 K CA 1.598 58.001 56.287 0.193 0.000 0.935 180 K CB -0.349 32.241 32.500 0.150 0.000 0.715 180 K HN 0.438 nan 8.250 nan 0.000 0.439 181 R N -0.161 120.458 120.500 0.198 0.000 2.115 181 R HA 0.008 4.400 4.340 0.086 0.000 0.230 181 R C 2.341 178.725 176.300 0.140 0.000 1.111 181 R CA 1.467 57.656 56.100 0.148 0.000 0.976 181 R CB -0.200 30.184 30.300 0.141 0.000 0.870 181 R HN 0.145 nan 8.270 nan 0.000 0.445 182 S N 0.530 116.347 115.700 0.196 0.000 2.368 182 S HA -0.136 4.386 4.470 0.086 0.000 0.224 182 S C 1.791 176.517 174.600 0.211 0.000 1.029 182 S CA 1.267 59.590 58.200 0.205 0.000 0.988 182 S CB -0.168 63.184 63.200 0.253 0.000 0.838 182 S HN 0.197 nan 8.310 nan 0.000 0.462 183 R N 2.245 122.860 120.500 0.193 0.000 2.083 183 R HA -0.099 4.293 4.340 0.086 0.000 0.237 183 R C 1.352 177.716 176.300 0.107 0.000 1.137 183 R CA 2.015 58.158 56.100 0.072 0.000 0.951 183 R CB -1.099 29.129 30.300 -0.120 0.000 0.851 183 R HN 0.219 nan 8.270 nan 0.000 0.434 184 D N 0.147 120.600 120.400 0.088 0.000 2.144 184 D HA -0.075 4.616 4.640 0.086 0.000 0.199 184 D C 1.728 178.077 176.300 0.082 0.000 0.984 184 D CA 1.745 55.788 54.000 0.072 0.000 0.834 184 D CB -0.431 40.401 40.800 0.054 0.000 0.955 184 D HN 0.401 nan 8.370 nan 0.000 0.465 185 A N 0.388 123.266 122.820 0.097 0.000 1.902 185 A HA -0.162 4.210 4.320 0.086 0.000 0.217 185 A C 2.111 179.749 177.584 0.089 0.000 1.181 185 A CA 0.974 53.053 52.037 0.070 0.000 0.623 185 A CB -0.975 18.063 19.000 0.063 0.000 0.818 185 A HN 0.247 nan 8.150 nan 0.000 0.443 186 F N 1.290 121.240 119.950 -0.001 0.000 2.102 186 F HA -0.179 4.399 4.527 0.085 0.000 0.298 186 F C 1.715 177.498 175.800 -0.029 0.000 1.105 186 F CA 2.174 60.170 58.000 -0.006 0.000 1.239 186 F CB -0.138 38.879 39.000 0.029 0.000 0.991 186 F HN 0.234 nan 8.300 nan 0.000 0.474 187 D N -0.470 120.067 120.400 0.229 0.000 2.219 187 D HA -0.117 4.574 4.640 0.086 0.000 0.205 187 D C 2.362 178.647 176.300 -0.025 0.000 0.970 187 D CA 1.258 55.316 54.000 0.096 0.000 0.851 187 D CB -0.299 40.566 40.800 0.109 0.000 0.943 187 D HN 0.254 nan 8.370 nan 0.000 0.488 188 S N -0.162 115.520 115.700 -0.030 0.000 2.453 188 S HA -0.052 4.469 4.470 0.086 0.000 0.231 188 S C 1.209 175.743 174.600 -0.109 0.000 1.005 188 S CA 0.072 58.240 58.200 -0.054 0.000 0.949 188 S CB 0.258 63.437 63.200 -0.035 0.000 0.774 188 S HN 0.143 nan 8.310 nan 0.000 0.510 189 R N 1.944 122.335 120.500 -0.182 0.000 2.391 189 R HA 0.196 4.588 4.340 0.086 0.000 0.310 189 R C 0.794 176.927 176.300 -0.279 0.000 1.174 189 R CA -0.164 55.776 56.100 -0.267 0.000 1.118 189 R CB 0.139 30.201 30.300 -0.397 0.000 1.134 189 R HN 0.170 nan 8.270 nan 0.000 0.524 190 K N 1.628 121.918 120.400 -0.183 0.000 2.032 190 K HA -0.316 4.056 4.320 0.086 0.000 0.218 190 K C 1.494 178.005 176.600 -0.148 0.000 1.054 190 K CA 2.267 58.471 56.287 -0.138 0.000 0.941 190 K CB -0.009 32.439 32.500 -0.086 0.000 0.720 190 K HN 0.617 nan 8.250 nan 0.000 0.449 191 E N 1.007 121.121 120.200 -0.143 0.000 2.085 191 E HA -0.284 4.118 4.350 0.086 0.000 0.194 191 E C 2.265 178.796 176.600 -0.115 0.000 0.994 191 E CA 1.417 57.767 56.400 -0.084 0.000 0.801 191 E CB 0.066 29.765 29.700 -0.002 0.000 0.743 191 E HN 0.336 nan 8.360 nan 0.000 0.453 192 Q N -0.267 119.375 119.800 -0.263 0.000 2.083 192 Q HA -0.107 4.285 4.340 0.086 0.000 0.198 192 Q C 2.057 177.708 176.000 -0.581 0.000 0.969 192 Q CA 1.268 56.855 55.803 -0.360 0.000 0.838 192 Q CB -0.153 28.266 28.738 -0.533 0.000 0.900 192 Q HN 0.326 nan 8.270 nan 0.000 0.436 193 A N 0.673 123.108 122.820 -0.642 0.000 1.972 193 A HA -0.189 4.183 4.320 0.086 0.000 0.219 193 A C 1.611 179.164 177.584 -0.051 0.000 1.169 193 A CA 1.580 53.364 52.037 -0.423 0.000 0.635 193 A CB -0.324 18.551 19.000 -0.208 0.000 0.810 193 A HN 0.518 nan 8.150 nan 0.000 0.446 194 E N -0.768 119.394 120.200 -0.063 0.000 2.385 194 E HA 0.004 4.406 4.350 0.086 0.000 0.194 194 E C 0.841 177.468 176.600 0.044 0.000 1.013 194 E CA 0.428 56.835 56.400 0.012 0.000 0.866 194 E CB 0.084 29.781 29.700 -0.005 0.000 0.832 194 E HN 0.554 nan 8.360 nan 0.000 0.500 195 N N -0.298 118.423 118.700 0.035 0.000 2.257 195 N HA 0.144 4.936 4.740 0.086 0.000 0.200 195 N C -0.027 175.554 175.510 0.118 0.000 1.163 195 N CA 0.183 53.273 53.050 0.066 0.000 0.891 195 N CB 1.297 39.808 38.487 0.039 0.000 1.067 195 N HN -0.032 nan 8.380 nan 0.000 0.497 196 A N 0.385 123.299 122.820 0.157 0.000 2.344 196 A HA 0.890 5.261 4.320 0.086 0.000 0.307 196 A C -0.851 176.971 177.584 0.397 0.000 1.151 196 A CA -0.476 51.715 52.037 0.257 0.000 0.842 196 A CB 1.352 20.513 19.000 0.269 0.000 1.350 196 A HN 0.090 nan 8.150 nan 0.000 0.459 197 A N -0.344 122.632 122.820 0.260 0.000 2.354 197 A HA 0.760 5.132 4.320 0.086 0.000 0.321 197 A C -1.130 176.355 177.584 -0.166 0.000 1.125 197 A CA -0.502 51.535 52.037 -0.000 0.000 0.799 197 A CB 1.166 20.014 19.000 -0.254 0.000 1.293 197 A HN 0.981 nan 8.150 nan 0.000 0.452 198 L N 1.536 122.517 121.223 -0.403 0.000 2.381 198 L HA 0.613 5.004 4.340 0.086 0.000 0.274 198 L C -1.801 175.130 176.870 0.102 0.000 0.988 198 L CA -0.476 54.135 54.840 -0.381 0.000 0.824 198 L CB 1.333 42.824 42.059 -0.946 0.000 1.263 198 L HN 0.675 nan 8.230 nan 0.000 0.410 199 F N 1.959 121.746 119.950 -0.271 0.000 2.443 199 F HA 0.597 5.177 4.527 0.088 0.000 0.335 199 F C 0.926 176.341 175.800 -0.643 0.000 1.104 199 F CA -1.056 56.721 58.000 -0.371 0.000 1.013 199 F CB 1.958 40.826 39.000 -0.221 0.000 1.136 199 F HN 0.383 nan 8.300 nan 0.000 0.470 200 G N 3.013 111.153 108.800 -1.100 0.000 2.451 200 G HA2 0.640 4.651 3.960 0.086 0.000 0.303 200 G HA3 0.640 4.651 3.960 0.086 0.000 0.303 200 G C -0.937 173.622 174.900 -0.567 0.000 1.166 200 G CA -0.596 43.631 45.100 -1.454 0.000 0.884 200 G HN 0.532 nan 8.290 nan 0.000 0.514 201 I N 0.547 120.900 120.570 -0.362 0.000 2.418 201 I HA 0.232 4.453 4.170 0.086 0.000 0.287 201 I C 0.150 176.197 176.117 -0.116 0.000 1.008 201 I CA -0.536 60.652 61.300 -0.187 0.000 1.104 201 I CB 2.024 39.931 38.000 -0.155 0.000 1.264 201 I HN 0.409 nan 8.210 nan 0.000 0.438 202 Q N 5.755 125.510 119.800 -0.075 0.000 2.314 202 Q HA 0.237 4.629 4.340 0.086 0.000 0.258 202 Q C -0.844 175.129 176.000 -0.046 0.000 0.954 202 Q CA -0.175 55.607 55.803 -0.036 0.000 0.890 202 Q CB 1.142 29.867 28.738 -0.021 0.000 1.210 202 Q HN 0.527 nan 8.270 nan 0.000 0.410 203 Q N 0.958 120.745 119.800 -0.022 0.000 3.156 203 Q HA 0.562 4.953 4.340 0.086 0.000 0.301 203 Q C -0.012 176.003 176.000 0.026 0.000 1.026 203 Q CA 0.015 55.809 55.803 -0.015 0.000 0.827 203 Q CB 1.734 30.455 28.738 -0.027 0.000 1.490 203 Q HN 0.949 nan 8.270 nan 0.000 0.492 204 G N -0.282 108.549 108.800 0.052 0.000 2.198 204 G HA2 -0.166 3.846 3.960 0.086 0.000 0.156 204 G HA3 -0.166 3.846 3.960 0.086 0.000 0.156 204 G C 0.324 175.319 174.900 0.158 0.000 1.012 204 G CA 0.929 46.100 45.100 0.118 0.000 0.692 204 G HN 0.792 nan 8.290 nan 0.000 0.492 205 S N -2.208 113.540 115.700 0.081 0.000 3.736 205 S HA -0.354 4.168 4.470 0.086 0.000 0.627 205 S C 1.832 176.376 174.600 -0.094 0.000 2.426 205 S CA 3.334 61.539 58.200 0.009 0.000 4.022 205 S CB -1.212 62.010 63.200 0.038 0.000 0.237 205 S HN 2.000 nan 8.310 nan 0.000 0.967 206 V N -0.194 119.505 119.914 -0.359 0.000 3.596 206 V HA 0.523 4.695 4.120 0.086 0.000 0.289 206 V C 0.327 176.279 176.094 -0.237 0.000 1.336 206 V CA 0.332 62.458 62.300 -0.289 0.000 1.137 206 V CB -0.776 30.873 31.823 -0.289 0.000 0.966 206 V HN 0.465 nan 8.190 nan 0.000 0.428 207 F N 1.388 121.440 119.950 0.169 0.000 2.411 207 F HA 0.483 5.062 4.527 0.087 0.000 0.355 207 F C 1.599 177.419 175.800 0.034 0.000 1.117 207 F CA -0.778 57.276 58.000 0.089 0.000 1.139 207 F CB 1.274 40.294 39.000 0.034 0.000 1.120 207 F HN 0.117 nan 8.300 nan 0.000 0.493 208 E N 2.984 123.150 120.200 -0.056 0.000 2.058 208 E HA -0.275 4.127 4.350 0.086 0.000 0.194 208 E C 1.942 178.442 176.600 -0.167 0.000 0.997 208 E CA 1.848 57.961 56.400 -0.478 0.000 0.801 208 E CB 0.035 29.095 29.700 -1.065 0.000 0.746 208 E HN 0.745 nan 8.360 nan 0.000 0.450 209 N N 0.742 119.392 118.700 -0.083 0.000 2.166 209 N HA -0.198 4.594 4.740 0.086 0.000 0.186 209 N C 1.825 177.335 175.510 0.000 0.000 1.019 209 N CA 1.080 54.102 53.050 -0.048 0.000 0.856 209 N CB -0.478 37.981 38.487 -0.046 0.000 0.993 209 N HN 0.195 nan 8.380 nan 0.000 0.426 210 L N 0.964 122.220 121.223 0.056 0.000 2.109 210 L HA 0.073 4.465 4.340 0.086 0.000 0.207 210 L C 2.660 179.574 176.870 0.074 0.000 1.086 210 L CA 1.114 55.997 54.840 0.073 0.000 0.760 210 L CB -0.701 41.441 42.059 0.138 0.000 0.910 210 L HN 0.108 nan 8.230 nan 0.000 0.437 211 R N -0.688 119.874 120.500 0.103 0.000 2.081 211 R HA -0.173 4.219 4.340 0.086 0.000 0.235 211 R C 2.172 178.509 176.300 0.061 0.000 1.131 211 R CA 1.077 57.241 56.100 0.107 0.000 0.960 211 R CB -0.484 29.947 30.300 0.218 0.000 0.856 211 R HN 0.370 nan 8.270 nan 0.000 0.436 212 Q N 1.174 120.994 119.800 0.034 0.000 2.079 212 Q HA -0.135 4.257 4.340 0.086 0.000 0.200 212 Q C 1.953 177.958 176.000 0.008 0.000 0.974 212 Q CA 1.696 57.504 55.803 0.008 0.000 0.840 212 Q CB -0.046 28.680 28.738 -0.020 0.000 0.898 212 Q HN 0.371 nan 8.270 nan 0.000 0.430 213 Q N -0.848 118.959 119.800 0.011 0.000 2.084 213 Q HA -0.137 4.255 4.340 0.086 0.000 0.202 213 Q C 2.211 178.225 176.000 0.023 0.000 0.978 213 Q CA 1.470 57.280 55.803 0.012 0.000 0.844 213 Q CB -0.267 28.475 28.738 0.008 0.000 0.898 213 Q HN 0.365 nan 8.270 nan 0.000 0.426 214 S N 0.180 115.897 115.700 0.028 0.000 2.356 214 S HA -0.164 4.358 4.470 0.086 0.000 0.223 214 S C 2.008 176.633 174.600 0.043 0.000 1.032 214 S CA 1.107 59.327 58.200 0.034 0.000 1.005 214 S CB -0.218 63.000 63.200 0.029 0.000 0.867 214 S HN 0.455 nan 8.310 nan 0.000 0.449 215 A N 1.599 124.433 122.820 0.023 0.000 1.902 215 A HA -0.130 4.242 4.320 0.086 0.000 0.217 215 A C 1.902 179.491 177.584 0.007 0.000 1.181 215 A CA 1.954 53.989 52.037 -0.002 0.000 0.623 215 A CB -0.938 18.038 19.000 -0.040 0.000 0.818 215 A HN 0.583 nan 8.150 nan 0.000 0.443 216 D N 0.137 120.545 120.400 0.013 0.000 2.117 216 D HA -0.070 4.622 4.640 0.086 0.000 0.197 216 D C 2.251 178.584 176.300 0.054 0.000 0.987 216 D CA 1.577 55.588 54.000 0.019 0.000 0.829 216 D CB -0.521 40.287 40.800 0.013 0.000 0.961 216 D HN 0.430 nan 8.370 nan 0.000 0.460 217 A N 0.681 123.541 122.820 0.068 0.000 1.902 217 A HA -0.146 4.225 4.320 0.086 0.000 0.217 217 A C 2.155 179.839 177.584 0.168 0.000 1.181 217 A CA 0.948 53.043 52.037 0.096 0.000 0.623 217 A CB -0.587 18.464 19.000 0.085 0.000 0.818 217 A HN 0.127 nan 8.150 nan 0.000 0.443 218 L N -0.492 120.858 121.223 0.211 0.000 2.056 218 L HA -0.067 4.325 4.340 0.086 0.000 0.207 218 L C 2.935 180.095 176.870 0.483 0.000 1.078 218 L CA 1.903 56.988 54.840 0.408 0.000 0.749 218 L CB -1.068 41.219 42.059 0.380 0.000 0.901 218 L HN 0.394 nan 8.230 nan 0.000 0.433 219 A N -1.068 121.908 122.820 0.260 0.000 1.969 219 A HA -0.209 4.162 4.320 0.086 0.000 0.218 219 A C 2.255 179.918 177.584 0.132 0.000 1.169 219 A CA 1.550 53.688 52.037 0.169 0.000 0.635 219 A CB -0.444 18.551 19.000 -0.008 0.000 0.810 219 A HN 0.418 nan 8.150 nan 0.000 0.445 220 E N 0.529 120.792 120.200 0.105 0.000 2.077 220 E HA -0.132 4.270 4.350 0.086 0.000 0.193 220 E C 1.643 178.268 176.600 0.041 0.000 0.989 220 E CA 1.519 57.957 56.400 0.063 0.000 0.800 220 E CB -0.399 29.335 29.700 0.057 0.000 0.746 220 E HN 0.644 nan 8.360 nan 0.000 0.452 221 I N -0.277 120.327 120.570 0.056 0.000 2.202 221 I HA 0.031 4.253 4.170 0.086 0.000 0.242 221 I C 0.990 176.978 176.117 -0.216 0.000 1.091 221 I CA 0.840 62.099 61.300 -0.069 0.000 1.368 221 I CB -0.402 37.572 38.000 -0.043 0.000 1.058 221 I HN 0.309 nan 8.210 nan 0.000 0.410 222 G N 0.957 109.664 108.800 -0.154 0.000 3.322 222 G HA2 -0.145 3.867 3.960 0.086 0.000 0.686 222 G HA3 -0.145 3.867 3.960 0.086 0.000 0.686 222 G C -0.874 173.695 174.900 -0.552 0.000 1.015 222 G CA -0.862 44.148 45.100 -0.151 0.000 0.826 222 G HN 0.059 nan 8.290 nan 0.000 0.538 223 F N 0.491 120.368 119.950 -0.122 0.000 2.629 223 F HA 0.543 5.121 4.527 0.086 0.000 0.316 223 F C 0.982 176.516 175.800 -0.444 0.000 1.081 223 F CA -0.970 56.781 58.000 -0.416 0.000 0.954 223 F CB 1.625 40.169 39.000 -0.760 0.000 1.337 223 F HN 0.337 nan 8.300 nan 0.000 0.474 224 D N 0.358 120.569 120.400 -0.315 0.000 2.277 224 D HA 0.199 4.890 4.640 0.086 0.000 0.208 224 D C 0.611 176.498 176.300 -0.688 0.000 0.962 224 D CA 0.850 54.556 54.000 -0.490 0.000 0.865 224 D CB 0.453 40.733 40.800 -0.867 0.000 0.939 224 D HN 0.589 nan 8.370 nan 0.000 0.510 225 G N -0.699 107.387 108.800 -1.190 0.000 2.677 225 G HA2 0.469 4.480 3.960 0.086 0.000 0.291 225 G HA3 0.469 4.480 3.960 0.086 0.000 0.291 225 G C -2.048 172.014 174.900 -1.397 0.000 1.435 225 G CA -0.723 43.353 45.100 -1.708 0.000 0.826 225 G HN -0.088 nan 8.290 nan 0.000 0.491 226 Y N 0.019 120.003 120.300 -0.526 0.000 2.338 226 Y HA 0.687 5.289 4.550 0.086 0.000 0.333 226 Y C 0.534 176.373 175.900 -0.102 0.000 0.968 226 Y CA -0.673 57.286 58.100 -0.235 0.000 1.123 226 Y CB 2.309 40.703 38.460 -0.111 0.000 1.165 226 Y HN 0.812 nan 8.280 nan 0.000 0.452 227 A N 2.311 125.135 122.820 0.006 0.000 2.312 227 A HA 0.778 5.150 4.320 0.086 0.000 0.328 227 A C -1.014 176.500 177.584 -0.117 0.000 1.158 227 A CA -0.730 51.277 52.037 -0.050 0.000 0.821 227 A CB 0.791 19.700 19.000 -0.152 0.000 1.170 227 A HN 0.531 nan 8.150 nan 0.000 0.490 228 V N 2.527 122.337 119.914 -0.173 0.000 2.318 228 V HA 0.534 4.706 4.120 0.086 0.000 0.271 228 V C 0.953 176.924 176.094 -0.205 0.000 1.030 228 V CA 0.189 62.398 62.300 -0.152 0.000 0.844 228 V CB 0.576 32.321 31.823 -0.131 0.000 1.015 228 V HN 1.099 nan 8.190 nan 0.000 0.460 229 G N 2.497 111.192 108.800 -0.176 0.000 2.521 229 G HA2 0.570 4.582 3.960 0.086 0.000 0.323 229 G HA3 0.570 4.582 3.960 0.086 0.000 0.323 229 G C 0.852 175.671 174.900 -0.136 0.000 1.211 229 G CA -0.064 44.920 45.100 -0.193 0.000 0.979 229 G HN 1.480 nan 8.290 nan 0.000 0.490 230 G N -1.800 106.922 108.800 -0.129 0.000 2.162 230 G HA2 -0.220 3.792 3.960 0.086 0.000 0.260 230 G HA3 -0.220 3.792 3.960 0.086 0.000 0.260 230 G C 0.253 175.104 174.900 -0.082 0.000 0.976 230 G CA 0.711 45.769 45.100 -0.070 0.000 0.655 230 G HN 0.610 nan 8.290 nan 0.000 0.533 231 L N -1.332 119.817 121.223 -0.122 0.000 2.304 231 L HA 0.711 5.103 4.340 0.086 0.000 0.268 231 L C 1.538 178.333 176.870 -0.123 0.000 1.010 231 L CA -0.563 54.196 54.840 -0.135 0.000 0.813 231 L CB 1.670 43.653 42.059 -0.126 0.000 1.315 231 L HN 1.209 nan 8.230 nan 0.000 0.445 232 A N 0.621 123.364 122.820 -0.129 0.000 2.869 232 A HA -0.128 4.244 4.320 0.086 0.000 0.280 232 A C 0.347 177.900 177.584 -0.052 0.000 1.458 232 A CA 0.786 52.772 52.037 -0.085 0.000 0.776 232 A CB -2.303 16.669 19.000 -0.047 0.000 1.028 232 A HN 0.940 nan 8.150 nan 0.000 0.547 233 V N -4.375 115.495 119.914 -0.074 0.000 3.085 233 V HA 0.687 4.858 4.120 0.086 0.000 0.345 233 V C 1.321 177.426 176.094 0.019 0.000 1.397 233 V CA 0.574 62.884 62.300 0.016 0.000 1.165 233 V CB -0.227 31.639 31.823 0.071 0.000 1.153 233 V HN 2.397 nan 8.190 nan 0.000 0.495 234 G N 1.557 110.317 108.800 -0.067 0.000 2.159 234 G HA2 -0.194 3.818 3.960 0.086 0.000 0.170 234 G HA3 -0.194 3.818 3.960 0.086 0.000 0.170 234 G C 0.626 175.417 174.900 -0.182 0.000 1.007 234 G CA 0.287 45.376 45.100 -0.018 0.000 0.672 234 G HN 0.704 nan 8.290 nan 0.000 0.507 235 E N 1.127 120.985 120.200 -0.569 0.000 2.447 235 E HA 0.412 4.814 4.350 0.086 0.000 0.195 235 E C 1.161 177.566 176.600 -0.325 0.000 1.028 235 E CA 1.138 57.051 56.400 -0.811 0.000 0.876 235 E CB 0.072 29.064 29.700 -1.179 0.000 0.885 235 E HN 1.985 nan 8.360 nan 0.000 0.500 236 G N 1.839 110.501 108.800 -0.230 0.000 2.705 236 G HA2 -0.304 3.708 3.960 0.086 0.000 0.686 236 G HA3 -0.304 3.708 3.960 0.086 0.000 0.686 236 G C 0.169 174.926 174.900 -0.238 0.000 1.285 236 G CA 0.064 45.060 45.100 -0.173 0.000 0.800 236 G HN 0.219 nan 8.290 nan 0.000 0.611 237 Q N -0.191 119.443 119.800 -0.276 0.000 2.084 237 Q HA -0.161 4.231 4.340 0.086 0.000 0.202 237 Q C 2.007 177.686 176.000 -0.535 0.000 0.978 237 Q CA 2.251 57.748 55.803 -0.510 0.000 0.844 237 Q CB -0.129 28.278 28.738 -0.552 0.000 0.898 237 Q HN 0.687 nan 8.270 nan 0.000 0.426 238 D N 0.323 120.554 120.400 -0.281 0.000 2.092 238 D HA -0.203 4.489 4.640 0.086 0.000 0.193 238 D C 1.792 178.042 176.300 -0.084 0.000 0.994 238 D CA 1.575 55.498 54.000 -0.128 0.000 0.828 238 D CB -0.246 40.517 40.800 -0.062 0.000 0.963 238 D HN 0.318 nan 8.370 nan 0.000 0.450 239 E N 0.457 120.588 120.200 -0.116 0.000 2.077 239 E HA -0.138 4.263 4.350 0.086 0.000 0.193 239 E C 2.115 178.637 176.600 -0.130 0.000 0.989 239 E CA 0.739 57.076 56.400 -0.104 0.000 0.800 239 E CB -0.298 29.321 29.700 -0.134 0.000 0.746 239 E HN 0.231 nan 8.360 nan 0.000 0.452 240 M N -0.792 118.700 119.600 -0.181 0.000 2.080 240 M HA -0.168 4.364 4.480 0.086 0.000 0.260 240 M C 1.410 177.725 176.300 0.024 0.000 1.068 240 M CA 1.546 56.763 55.300 -0.138 0.000 1.109 240 M CB -0.166 32.326 32.600 -0.180 0.000 1.342 240 M HN 0.130 nan 8.290 nan 0.000 0.405 241 F N 0.366 120.259 119.950 -0.096 0.000 2.171 241 F HA -0.143 4.435 4.527 0.085 0.000 0.300 241 F C 2.673 178.390 175.800 -0.138 0.000 1.090 241 F CA 1.436 59.386 58.000 -0.083 0.000 1.293 241 F CB -1.307 37.671 39.000 -0.036 0.000 1.013 241 F HN 0.278 nan 8.300 nan 0.000 0.486 242 R N 0.292 120.823 120.500 0.052 0.000 2.081 242 R HA -0.122 4.270 4.340 0.086 0.000 0.235 242 R C 2.121 178.203 176.300 -0.363 0.000 1.131 242 R CA 1.525 57.587 56.100 -0.064 0.000 0.960 242 R CB -0.396 29.901 30.300 -0.004 0.000 0.856 242 R HN 0.131 nan 8.270 nan 0.000 0.436 243 V N 1.344 121.010 119.914 -0.414 0.000 2.358 243 V HA -0.224 3.947 4.120 0.086 0.000 0.246 243 V C 2.347 177.952 176.094 -0.816 0.000 1.047 243 V CA 1.521 63.336 62.300 -0.809 0.000 1.035 243 V CB -0.352 31.252 31.823 -0.365 0.000 0.658 243 V HN 0.343 nan 8.190 nan 0.000 0.452 244 L N -0.354 120.649 121.223 -0.367 0.000 2.083 244 L HA -0.171 4.221 4.340 0.086 0.000 0.209 244 L C 2.425 179.146 176.870 -0.249 0.000 1.083 244 L CA 1.391 56.092 54.840 -0.232 0.000 0.752 244 L CB -0.795 41.230 42.059 -0.056 0.000 0.899 244 L HN 0.343 nan 8.230 nan 0.000 0.433 245 D N 0.557 120.805 120.400 -0.254 0.000 2.133 245 D HA -0.238 4.454 4.640 0.086 0.000 0.192 245 D C 1.858 178.118 176.300 -0.067 0.000 1.001 245 D CA 1.948 55.867 54.000 -0.136 0.000 0.844 245 D CB -0.186 40.571 40.800 -0.072 0.000 0.944 245 D HN 0.491 nan 8.370 nan 0.000 0.447 246 F N -0.516 119.432 119.950 -0.003 0.000 2.714 246 F HA 0.370 4.949 4.527 0.087 0.000 0.294 246 F C 2.123 177.906 175.800 -0.029 0.000 1.120 246 F CA -0.167 57.826 58.000 -0.011 0.000 1.398 246 F CB -0.489 38.510 39.000 -0.001 0.000 1.120 246 F HN -0.255 nan 8.300 nan 0.000 0.589 247 S N 1.129 116.842 115.700 0.022 0.000 2.362 247 S HA -0.067 4.455 4.470 0.086 0.000 0.221 247 S C 2.191 176.763 174.600 -0.047 0.000 1.032 247 S CA 1.280 59.519 58.200 0.064 0.000 0.973 247 S CB -0.548 62.614 63.200 -0.063 0.000 0.849 247 S HN 0.255 nan 8.310 nan 0.000 0.465 248 V N 2.832 122.675 119.914 -0.117 0.000 2.332 248 V HA -0.097 4.075 4.120 0.086 0.000 0.248 248 V C -0.892 175.074 176.094 -0.213 0.000 1.055 248 V CA 1.619 63.791 62.300 -0.213 0.000 1.038 248 V CB -1.888 29.829 31.823 -0.176 0.000 0.651 248 V HN 0.333 nan 8.190 nan 0.000 0.450 249 P HA -0.102 nan 4.420 nan 0.000 0.222 249 P C 1.759 179.023 177.300 -0.060 0.000 1.147 249 P CA 1.317 64.388 63.100 -0.048 0.000 0.790 249 P CB -0.119 31.585 31.700 0.007 0.000 0.780 250 M N -1.876 117.686 119.600 -0.063 0.000 2.319 250 M HA -0.030 4.501 4.480 0.086 0.000 0.265 250 M C 0.761 176.978 176.300 -0.137 0.000 1.068 250 M CA 0.910 56.172 55.300 -0.064 0.000 1.118 250 M CB -0.530 32.057 32.600 -0.022 0.000 1.395 250 M HN -0.096 nan 8.290 nan 0.000 0.435 251 L N 0.380 121.469 121.223 -0.223 0.000 2.453 251 L HA 0.255 4.647 4.340 0.086 0.000 0.261 251 L C -2.066 174.650 176.870 -0.257 0.000 1.179 251 L CA -2.198 52.433 54.840 -0.347 0.000 0.813 251 L CB -0.396 41.400 42.059 -0.439 0.000 1.110 251 L HN -0.248 nan 8.230 nan 0.000 0.466 252 P HA -0.050 nan 4.420 nan 0.000 0.263 252 P C -0.136 177.232 177.300 0.114 0.000 1.195 252 P CA 0.302 63.321 63.100 -0.135 0.000 0.762 252 P CB 0.540 32.114 31.700 -0.210 0.000 0.799 253 D N 2.494 122.964 120.400 0.117 0.000 2.178 253 D HA -0.170 4.522 4.640 0.086 0.000 0.202 253 D C 0.969 177.368 176.300 0.165 0.000 0.974 253 D CA 1.011 55.122 54.000 0.185 0.000 0.841 253 D CB -0.007 40.861 40.800 0.113 0.000 0.953 253 D HN 0.369 nan 8.370 nan 0.000 0.478 254 D N -0.700 119.790 120.400 0.150 0.000 2.319 254 D HA -0.011 4.681 4.640 0.086 0.000 0.230 254 D C -0.087 176.421 176.300 0.346 0.000 1.094 254 D CA 0.169 54.280 54.000 0.186 0.000 0.856 254 D CB 0.047 40.921 40.800 0.124 0.000 0.915 254 D HN 0.009 nan 8.370 nan 0.000 0.517 255 K N 0.510 121.073 120.400 0.271 0.000 2.340 255 K HA 0.487 4.859 4.320 0.086 0.000 0.244 255 K C -2.830 173.580 176.600 -0.318 0.000 0.973 255 K CA -2.399 53.989 56.287 0.168 0.000 0.828 255 K CB 1.392 34.053 32.500 0.268 0.000 1.226 255 K HN -0.129 nan 8.250 nan 0.000 0.437 256 P HA 0.067 nan 4.420 nan 0.000 0.269 256 P C -0.843 176.234 177.300 -0.372 0.000 1.209 256 P CA 0.210 62.773 63.100 -0.896 0.000 0.776 256 P CB 0.339 31.617 31.700 -0.703 0.000 0.876 257 H N 1.948 120.925 119.070 -0.155 0.000 2.587 257 H HA 0.280 4.888 4.556 0.086 0.000 0.325 257 H C -0.937 174.379 175.328 -0.020 0.000 1.012 257 H CA -0.366 55.648 56.048 -0.057 0.000 1.213 257 H CB 0.405 30.140 29.762 -0.044 0.000 1.431 257 H HN 0.380 nan 8.280 nan 0.000 0.492 258 Y N 4.417 124.709 120.300 -0.013 0.000 2.334 258 Y HA 0.305 4.907 4.550 0.087 0.000 0.336 258 Y C -1.324 174.495 175.900 -0.136 0.000 0.960 258 Y CA -1.625 56.422 58.100 -0.089 0.000 1.164 258 Y CB 0.713 39.211 38.460 0.064 0.000 1.155 258 Y HN 0.470 nan 8.280 nan 0.000 0.478 259 L N 7.858 128.983 121.223 -0.164 0.000 2.282 259 L HA 0.424 4.815 4.340 0.086 0.000 0.287 259 L C -0.600 176.073 176.870 -0.329 0.000 1.075 259 L CA -0.266 54.419 54.840 -0.259 0.000 0.839 259 L CB 0.072 42.042 42.059 -0.149 0.000 1.219 259 L HN 0.694 nan 8.230 nan 0.000 0.434 260 M N 4.937 124.172 119.600 -0.609 0.000 2.238 260 M HA 0.247 4.779 4.480 0.086 0.000 0.350 260 M C 1.415 177.565 176.300 -0.250 0.000 1.321 260 M CA 0.742 55.698 55.300 -0.574 0.000 1.097 260 M CB 0.305 32.508 32.600 -0.661 0.000 1.713 260 M HN 0.864 nan 8.290 nan 0.000 0.455 261 G N 2.450 111.179 108.800 -0.119 0.000 2.179 261 G HA2 -0.190 3.822 3.960 0.086 0.000 0.257 261 G HA3 -0.190 3.822 3.960 0.086 0.000 0.257 261 G C -0.245 174.686 174.900 0.051 0.000 1.010 261 G CA -0.150 44.917 45.100 -0.055 0.000 0.736 261 G HN 0.585 nan 8.290 nan 0.000 0.513 262 V N -0.186 119.821 119.914 0.154 0.000 2.398 262 V HA 0.754 4.925 4.120 0.086 0.000 0.286 262 V C 1.095 177.404 176.094 0.360 0.000 1.026 262 V CA 0.647 63.093 62.300 0.243 0.000 0.868 262 V CB 1.432 33.437 31.823 0.302 0.000 0.982 262 V HN 0.695 nan 8.190 nan 0.000 0.443 263 G N 3.787 112.756 108.800 0.282 0.000 2.801 263 G HA2 0.095 4.107 3.960 0.086 0.000 0.191 263 G HA3 0.095 4.107 3.960 0.086 0.000 0.191 263 G C 0.389 175.449 174.900 0.266 0.000 1.223 263 G CA -0.341 44.960 45.100 0.335 0.000 0.904 263 G HN 0.512 nan 8.290 nan 0.000 0.789 264 K N 1.402 121.921 120.400 0.198 0.000 2.524 264 K HA 0.082 4.454 4.320 0.086 0.000 0.279 264 K C -1.623 174.971 176.600 -0.010 0.000 0.993 264 K CA -0.983 55.399 56.287 0.158 0.000 1.030 264 K CB 1.457 34.079 32.500 0.204 0.000 0.891 264 K HN -0.084 nan 8.250 nan 0.000 0.488 265 P HA -0.249 nan 4.420 nan 0.000 0.216 265 P C 0.788 177.956 177.300 -0.219 0.000 1.157 265 P CA 1.439 64.287 63.100 -0.419 0.000 0.880 265 P CB 0.200 31.587 31.700 -0.522 0.000 0.791 266 D N -1.346 119.080 120.400 0.044 0.000 2.178 266 D HA -0.148 4.544 4.640 0.086 0.000 0.202 266 D C 1.393 177.870 176.300 0.295 0.000 0.974 266 D CA 1.110 55.296 54.000 0.309 0.000 0.841 266 D CB -0.622 40.543 40.800 0.610 0.000 0.953 266 D HN 0.004 nan 8.370 nan 0.000 0.478 267 D N -0.274 120.258 120.400 0.219 0.000 2.117 267 D HA -0.076 4.616 4.640 0.086 0.000 0.198 267 D C 2.245 178.698 176.300 0.256 0.000 0.982 267 D CA 0.515 54.687 54.000 0.287 0.000 0.828 267 D CB -0.162 40.741 40.800 0.171 0.000 0.967 267 D HN 0.349 nan 8.370 nan 0.000 0.464 268 I N 0.361 120.911 120.570 -0.033 0.000 2.179 268 I HA -0.227 3.995 4.170 0.086 0.000 0.242 268 I C 2.369 178.391 176.117 -0.158 0.000 1.088 268 I CA 0.613 61.663 61.300 -0.416 0.000 1.357 268 I CB -0.177 37.377 38.000 -0.742 0.000 1.051 268 I HN -0.104 nan 8.210 nan 0.000 0.409 269 V N 1.111 120.974 119.914 -0.085 0.000 2.287 269 V HA -0.252 3.920 4.120 0.086 0.000 0.248 269 V C 2.591 178.775 176.094 0.150 0.000 1.053 269 V CA 2.302 64.634 62.300 0.053 0.000 1.027 269 V CB -1.463 30.312 31.823 -0.079 0.000 0.646 269 V HN 0.590 nan 8.190 nan 0.000 0.447 270 G N -0.711 108.157 108.800 0.113 0.000 2.422 270 G HA2 -0.164 3.848 3.960 0.086 0.000 0.218 270 G HA3 -0.164 3.848 3.960 0.086 0.000 0.218 270 G C 1.737 176.492 174.900 -0.242 0.000 1.146 270 G CA 1.000 45.963 45.100 -0.229 0.000 0.769 270 G HN 0.617 nan 8.290 nan 0.000 0.547 271 A N 0.148 123.044 122.820 0.126 0.000 1.898 271 A HA 0.126 4.498 4.320 0.086 0.000 0.216 271 A C 2.567 180.316 177.584 0.275 0.000 1.181 271 A CA 1.639 53.835 52.037 0.264 0.000 0.620 271 A CB -0.537 18.824 19.000 0.603 0.000 0.819 271 A HN 0.233 nan 8.150 nan 0.000 0.442 272 V N 0.331 120.459 119.914 0.357 0.000 2.407 272 V HA -0.250 3.922 4.120 0.086 0.000 0.248 272 V C 2.254 178.473 176.094 0.209 0.000 1.055 272 V CA 2.143 64.603 62.300 0.266 0.000 1.049 272 V CB -0.837 31.088 31.823 0.169 0.000 0.662 272 V HN 0.631 nan 8.190 nan 0.000 0.455 273 E N -0.129 120.253 120.200 0.303 0.000 2.333 273 E HA -0.156 4.245 4.350 0.086 0.000 0.198 273 E C 1.878 178.541 176.600 0.105 0.000 1.007 273 E CA 0.688 57.263 56.400 0.292 0.000 0.845 273 E CB -0.060 29.717 29.700 0.128 0.000 0.766 273 E HN 0.559 nan 8.360 nan 0.000 0.507 274 R N -0.902 119.627 120.500 0.047 0.000 2.468 274 R HA 0.160 4.552 4.340 0.086 0.000 0.280 274 R C 0.744 177.072 176.300 0.046 0.000 0.963 274 R CA 0.425 56.529 56.100 0.007 0.000 1.083 274 R CB 1.154 31.413 30.300 -0.069 0.000 1.200 274 R HN 0.177 nan 8.270 nan 0.000 0.541 275 G N 0.788 109.646 108.800 0.097 0.000 2.179 275 G HA2 -0.186 3.826 3.960 0.086 0.000 0.220 275 G HA3 -0.186 3.826 3.960 0.086 0.000 0.220 275 G C 0.065 175.091 174.900 0.209 0.000 0.990 275 G CA -0.630 44.563 45.100 0.154 0.000 0.646 275 G HN 0.096 nan 8.290 nan 0.000 0.517 276 I N 1.748 122.400 120.570 0.136 0.000 2.474 276 I HA 0.306 4.528 4.170 0.086 0.000 0.287 276 I C 0.524 176.652 176.117 0.018 0.000 1.048 276 I CA -0.208 61.120 61.300 0.047 0.000 1.383 276 I CB 1.150 39.096 38.000 -0.091 0.000 1.412 276 I HN 0.057 nan 8.210 nan 0.000 0.531 277 D N 4.886 125.248 120.400 -0.063 0.000 2.454 277 D HA 0.192 4.883 4.640 0.086 0.000 0.219 277 D C 0.277 176.536 176.300 -0.069 0.000 1.081 277 D CA 0.707 54.689 54.000 -0.030 0.000 0.867 277 D CB 1.005 41.758 40.800 -0.079 0.000 1.054 277 D HN 0.401 nan 8.370 nan 0.000 0.500 278 M N 0.256 119.702 119.600 -0.256 0.000 2.446 278 M HA 0.436 4.968 4.480 0.086 0.000 0.294 278 M C -1.436 174.625 176.300 -0.399 0.000 1.158 278 M CA -0.574 54.603 55.300 -0.206 0.000 0.899 278 M CB 2.883 35.351 32.600 -0.220 0.000 1.687 278 M HN -0.304 nan 8.290 nan 0.000 0.455 279 F N 0.143 120.165 119.950 0.120 0.000 2.629 279 F HA 0.690 5.269 4.527 0.085 0.000 0.316 279 F C -0.839 174.910 175.800 -0.084 0.000 1.081 279 F CA -0.728 57.378 58.000 0.177 0.000 0.954 279 F CB 2.101 41.283 39.000 0.304 0.000 1.337 279 F HN 0.650 nan 8.300 nan 0.000 0.474 280 D N -0.529 119.964 120.400 0.156 0.000 2.706 280 D HA 0.618 5.309 4.640 0.086 0.000 0.225 280 D C -1.402 174.908 176.300 0.018 0.000 1.241 280 D CA -0.565 53.312 54.000 -0.204 0.000 0.784 280 D CB 1.869 42.612 40.800 -0.096 0.000 1.521 280 D HN 0.908 nan 8.370 nan 0.000 0.461 281 C N 0.599 119.886 119.300 -0.022 0.000 3.289 281 C HA 0.804 5.316 4.460 0.086 0.000 0.354 281 C C -0.314 174.720 174.990 0.074 0.000 1.201 281 C CA -0.302 58.778 59.018 0.102 0.000 1.199 281 C CB 0.423 28.294 27.740 0.218 0.000 1.511 281 C HN 1.047 nan 8.230 nan 0.000 0.506 291 G N -0.125 108.628 108.800 -0.078 0.000 3.284 291 G HA2 0.044 4.056 3.960 0.086 0.000 0.236 291 G HA3 0.044 4.056 3.960 0.086 0.000 0.236 291 G C -0.196 174.625 174.900 -0.131 0.000 1.158 291 G CA -0.003 45.039 45.100 -0.097 0.000 0.774 291 G HN 0.551 nan 8.290 nan 0.000 0.545 292 Q N 0.970 120.679 119.800 -0.152 0.000 2.295 292 Q HA 0.571 4.963 4.340 0.086 0.000 0.259 292 Q C -0.625 175.172 176.000 -0.338 0.000 0.976 292 Q CA -0.407 55.241 55.803 -0.258 0.000 0.923 292 Q CB 0.963 29.528 28.738 -0.287 0.000 1.185 292 Q HN 0.139 nan 8.270 nan 0.000 0.410 293 A N 4.583 127.170 122.820 -0.387 0.000 2.343 293 A HA 0.602 4.974 4.320 0.086 0.000 0.316 293 A C -1.342 175.953 177.584 -0.482 0.000 1.104 293 A CA -0.650 51.199 52.037 -0.314 0.000 0.768 293 A CB 0.629 19.480 19.000 -0.248 0.000 1.213 293 A HN 0.735 nan 8.150 nan 0.000 0.456 294 F N 1.518 121.306 119.950 -0.270 0.000 2.399 294 F HA 0.561 5.138 4.527 0.083 0.000 0.342 294 F C 1.357 176.598 175.800 -0.931 0.000 1.106 294 F CA 0.738 58.321 58.000 -0.695 0.000 1.196 294 F CB 1.815 40.160 39.000 -1.092 0.000 1.163 294 F HN 0.660 nan 8.300 nan 0.000 0.547 295 T N -1.871 112.264 114.554 -0.699 0.000 2.864 295 T HA 0.247 4.649 4.350 0.086 0.000 0.299 295 T C -0.064 174.501 174.700 -0.226 0.000 1.166 295 T CA -0.950 60.870 62.100 -0.468 0.000 1.007 295 T CB 0.696 69.448 68.868 -0.193 0.000 1.219 295 T HN 0.582 nan 8.240 nan 0.000 0.506 296 W N 0.326 121.816 121.300 0.317 0.000 2.611 296 W HA 0.154 4.865 4.660 0.085 0.000 0.251 296 W C 1.074 177.666 176.519 0.123 0.000 1.265 296 W CA -0.011 57.566 57.345 0.387 0.000 1.295 296 W CB 0.164 29.812 29.460 0.313 0.000 1.129 296 W HN 0.650 nan 8.180 nan 0.000 0.630 297 D N -0.319 120.151 120.400 0.117 0.000 2.388 297 D HA 0.265 4.957 4.640 0.086 0.000 0.221 297 D C 1.013 177.120 176.300 -0.322 0.000 1.133 297 D CA 0.769 54.732 54.000 -0.062 0.000 0.831 297 D CB 0.217 41.010 40.800 -0.012 0.000 0.962 297 D HN 0.091 nan 8.370 nan 0.000 0.502 298 G N 2.496 110.918 108.800 -0.630 0.000 2.619 298 G HA2 -0.149 3.862 3.960 0.086 0.000 0.686 298 G HA3 -0.149 3.862 3.960 0.086 0.000 0.686 298 G C -3.008 171.548 174.900 -0.574 0.000 1.256 298 G CA -1.126 43.329 45.100 -1.075 0.000 0.826 298 G HN -0.116 nan 8.290 nan 0.000 0.619 299 P HA 0.584 nan 4.420 nan 0.000 0.274 299 P C 0.122 177.256 177.300 -0.277 0.000 1.237 299 P CA -0.160 62.708 63.100 -0.387 0.000 0.793 299 P CB 1.020 32.477 31.700 -0.405 0.000 0.977 300 I N -1.935 118.471 120.570 -0.274 0.000 2.828 300 I HA 0.547 4.769 4.170 0.086 0.000 0.302 300 I C -0.734 175.287 176.117 -0.160 0.000 1.101 300 I CA -1.131 60.083 61.300 -0.143 0.000 1.031 300 I CB 2.473 40.384 38.000 -0.148 0.000 1.231 300 I HN 0.097 nan 8.210 nan 0.000 0.427 301 N N 3.611 122.308 118.700 -0.006 0.000 2.501 301 N HA 0.245 5.037 4.740 0.086 0.000 0.245 301 N C 0.381 175.929 175.510 0.063 0.000 0.974 301 N CA -0.380 52.661 53.050 -0.015 0.000 0.941 301 N CB 1.634 40.135 38.487 0.022 0.000 1.122 301 N HN 0.857 nan 8.380 nan 0.000 0.507 302 I N 4.260 124.760 120.570 -0.116 0.000 2.657 302 I HA -0.145 4.077 4.170 0.086 0.000 0.261 302 I C 1.977 178.232 176.117 0.230 0.000 1.212 302 I CA 1.149 62.376 61.300 -0.121 0.000 1.453 302 I CB 0.071 37.955 38.000 -0.193 0.000 1.092 302 I HN 0.494 nan 8.210 nan 0.000 0.452 303 R N 0.133 120.721 120.500 0.147 0.000 2.235 303 R HA -0.045 4.347 4.340 0.086 0.000 0.213 303 R C 0.979 177.462 176.300 0.306 0.000 1.059 303 R CA 0.034 56.205 56.100 0.119 0.000 0.997 303 R CB -0.554 29.748 30.300 0.003 0.000 0.884 303 R HN 0.370 nan 8.270 nan 0.000 0.462 304 N N 1.169 120.075 118.700 0.345 0.000 2.412 304 N HA -0.076 4.716 4.740 0.086 0.000 0.258 304 N C 0.764 176.384 175.510 0.183 0.000 1.236 304 N CA 0.350 53.530 53.050 0.218 0.000 0.882 304 N CB 1.160 39.718 38.487 0.118 0.000 1.066 304 N HN 0.111 nan 8.380 nan 0.000 0.465 305 A N 4.907 127.775 122.820 0.080 0.000 2.032 305 A HA -0.219 4.153 4.320 0.086 0.000 0.221 305 A C 1.936 179.394 177.584 -0.210 0.000 1.165 305 A CA 1.632 53.662 52.037 -0.011 0.000 0.645 305 A CB -0.368 18.633 19.000 0.001 0.000 0.807 305 A HN 0.911 nan 8.150 nan 0.000 0.453 306 R N -2.015 118.291 120.500 -0.323 0.000 2.328 306 R HA 0.003 4.394 4.340 0.086 0.000 0.207 306 R C 0.509 176.489 176.300 -0.534 0.000 1.056 306 R CA 1.343 57.171 56.100 -0.452 0.000 1.016 306 R CB -0.486 29.475 30.300 -0.566 0.000 0.872 306 R HN 0.406 nan 8.270 nan 0.000 0.471 307 F N 1.093 120.897 119.950 -0.244 0.000 2.695 307 F HA 0.199 4.780 4.527 0.090 0.000 0.303 307 F C 2.157 177.703 175.800 -0.424 0.000 1.091 307 F CA 0.004 57.849 58.000 -0.258 0.000 1.300 307 F CB 0.455 39.363 39.000 -0.153 0.000 1.071 307 F HN 0.110 nan 8.300 nan 0.000 0.578 308 S N 0.220 115.617 115.700 -0.505 0.000 2.419 308 S HA -0.195 4.327 4.470 0.086 0.000 0.235 308 S C 1.101 175.657 174.600 -0.074 0.000 1.019 308 S CA 1.548 59.510 58.200 -0.397 0.000 0.982 308 S CB -0.380 62.685 63.200 -0.225 0.000 0.789 308 S HN 0.567 nan 8.310 nan 0.000 0.490 309 E N 0.546 120.716 120.200 -0.049 0.000 2.812 309 E HA 0.207 4.609 4.350 0.086 0.000 0.211 309 E C -1.079 175.537 176.600 0.027 0.000 0.986 309 E CA -0.286 56.117 56.400 0.005 0.000 1.119 309 E CB 0.339 30.035 29.700 -0.007 0.000 1.046 309 E HN 0.339 nan 8.360 nan 0.000 0.474 310 D N 1.700 122.133 120.400 0.055 0.000 2.339 310 D HA 0.041 4.733 4.640 0.086 0.000 0.241 310 D C 0.835 177.190 176.300 0.092 0.000 1.183 310 D CA -0.249 53.806 54.000 0.091 0.000 0.859 310 D CB 0.956 41.873 40.800 0.195 0.000 1.067 310 D HN 0.036 nan 8.370 nan 0.000 0.484 311 L N 3.109 124.373 121.223 0.068 0.000 2.552 311 L HA 0.055 4.447 4.340 0.086 0.000 0.227 311 L C 1.155 178.062 176.870 0.062 0.000 1.146 311 L CA 0.747 55.626 54.840 0.065 0.000 0.858 311 L CB -0.774 41.311 42.059 0.043 0.000 0.969 311 L HN 0.261 nan 8.230 nan 0.000 0.451 312 K N 1.238 121.675 120.400 0.062 0.000 2.219 312 K HA 0.173 4.545 4.320 0.086 0.000 0.258 312 K C -2.059 174.568 176.600 0.044 0.000 1.008 312 K CA -1.507 54.812 56.287 0.052 0.000 0.928 312 K CB 0.182 32.715 32.500 0.055 0.000 0.983 312 K HN -0.047 nan 8.250 nan 0.000 0.484 313 P HA -0.001 nan 4.420 nan 0.000 0.276 313 P C 0.631 177.900 177.300 -0.051 0.000 1.261 313 P CA -0.451 62.662 63.100 0.022 0.000 0.800 313 P CB 0.545 32.274 31.700 0.048 0.000 1.066 314 L N -0.283 120.851 121.223 -0.147 0.000 2.021 314 L HA -0.112 4.279 4.340 0.086 0.000 0.215 314 L C 1.228 177.963 176.870 -0.225 0.000 1.074 314 L CA 1.989 56.635 54.840 -0.323 0.000 0.760 314 L CB -1.138 40.500 42.059 -0.702 0.000 0.889 314 L HN 0.546 nan 8.230 nan 0.000 0.433 315 D N -2.424 117.917 120.400 -0.099 0.000 2.738 315 D HA 0.107 4.799 4.640 0.086 0.000 0.237 315 D C 0.849 177.230 176.300 0.135 0.000 1.123 315 D CA 0.533 54.569 54.000 0.061 0.000 0.856 315 D CB 2.011 42.921 40.800 0.183 0.000 1.552 315 D HN 0.068 nan 8.370 nan 0.000 0.480 316 S N 2.467 118.260 115.700 0.156 0.000 2.419 316 S HA -0.180 4.342 4.470 0.086 0.000 0.233 316 S C 1.073 175.778 174.600 0.176 0.000 1.016 316 S CA 1.118 59.406 58.200 0.147 0.000 0.974 316 S CB -0.203 63.073 63.200 0.127 0.000 0.786 316 S HN 0.694 nan 8.310 nan 0.000 0.492 317 E N -0.453 119.904 120.200 0.261 0.000 2.514 317 E HA 0.235 4.637 4.350 0.086 0.000 0.215 317 E C 0.500 177.260 176.600 0.268 0.000 0.946 317 E CA -0.263 56.278 56.400 0.235 0.000 1.038 317 E CB -0.362 29.451 29.700 0.190 0.000 1.069 317 E HN 0.412 nan 8.360 nan 0.000 0.503 318 C N 4.459 123.971 119.300 0.353 0.000 2.538 318 C HA -0.055 4.457 4.460 0.086 0.000 0.408 318 C C 1.578 176.719 174.990 0.252 0.000 1.421 318 C CA 0.181 59.385 59.018 0.310 0.000 1.642 318 C CB -0.739 27.250 27.740 0.416 0.000 2.553 318 C HN 0.588 nan 8.230 nan 0.000 0.604 319 H N 3.903 123.108 119.070 0.225 0.000 2.517 319 H HA 0.213 4.820 4.556 0.085 0.000 0.282 319 H C 1.004 176.426 175.328 0.156 0.000 1.023 319 H CA -0.095 56.049 56.048 0.159 0.000 1.169 319 H CB -0.835 28.999 29.762 0.120 0.000 1.454 319 H HN 0.844 nan 8.280 nan 0.000 0.556 320 C N 0.314 119.872 119.300 0.430 0.000 2.700 320 C HA 0.566 5.077 4.460 0.086 0.000 0.397 320 C C 2.244 177.395 174.990 0.270 0.000 1.301 320 C CA 0.113 59.343 59.018 0.355 0.000 2.219 320 C CB 0.622 28.564 27.740 0.338 0.000 2.699 320 C HN 0.577 nan 8.230 nan 0.000 0.669 321 A N 2.169 125.132 122.820 0.237 0.000 1.940 321 A HA -0.032 4.340 4.320 0.086 0.000 0.219 321 A C 2.098 179.847 177.584 0.274 0.000 1.176 321 A CA 2.223 54.384 52.037 0.207 0.000 0.631 321 A CB -0.933 18.197 19.000 0.217 0.000 0.814 321 A HN 1.066 nan 8.150 nan 0.000 0.446 322 V N -1.066 119.081 119.914 0.389 0.000 2.343 322 V HA -0.303 3.868 4.120 0.086 0.000 0.247 322 V C 2.493 178.806 176.094 0.365 0.000 1.051 322 V CA 2.010 64.632 62.300 0.536 0.000 1.036 322 V CB -1.117 30.950 31.823 0.407 0.000 0.654 322 V HN 0.686 nan 8.190 nan 0.000 0.451 323 C N -0.250 119.203 119.300 0.256 0.000 2.456 323 C HA -0.074 4.438 4.460 0.086 0.000 0.279 323 C C 2.671 177.724 174.990 0.106 0.000 1.427 323 C CA 0.504 59.622 59.018 0.167 0.000 1.778 323 C CB -1.204 26.650 27.740 0.190 0.000 1.842 323 C HN 0.620 nan 8.230 nan 0.000 0.531 324 Q N 0.150 119.997 119.800 0.077 0.000 2.302 324 Q HA -0.007 4.385 4.340 0.086 0.000 0.202 324 Q C 1.857 177.773 176.000 -0.140 0.000 0.936 324 Q CA 0.836 56.636 55.803 -0.006 0.000 0.886 324 Q CB 0.117 28.854 28.738 -0.002 0.000 0.986 324 Q HN 0.674 nan 8.270 nan 0.000 0.487 325 K N -1.295 118.938 120.400 -0.279 0.000 2.399 325 K HA 0.106 4.478 4.320 0.086 0.000 0.196 325 K C 0.113 176.237 176.600 -0.794 0.000 1.117 325 K CA 0.141 55.995 56.287 -0.721 0.000 0.965 325 K CB 0.932 32.565 32.500 -1.446 0.000 0.983 325 K HN 0.010 nan 8.250 nan 0.000 0.531 326 W N 1.783 123.120 121.300 0.063 0.000 2.864 326 W HA 0.313 4.998 4.660 0.041 0.000 0.343 326 W C 0.205 176.774 176.519 0.084 0.000 1.109 326 W CA -1.004 56.394 57.345 0.088 0.000 1.192 326 W CB 1.465 31.048 29.460 0.206 0.000 1.426 326 W HN -0.132 nan 8.180 nan 0.000 0.529 327 S N 0.670 116.565 115.700 0.326 0.000 2.672 327 S HA 0.431 4.953 4.470 0.086 0.000 0.276 327 S C 0.944 175.663 174.600 0.199 0.000 1.207 327 S CA -0.573 57.749 58.200 0.204 0.000 1.002 327 S CB 2.073 65.369 63.200 0.160 0.000 0.998 327 S HN 0.489 nan 8.310 nan 0.000 0.542 328 R N 0.535 121.094 120.500 0.098 0.000 2.096 328 R HA -0.064 4.328 4.340 0.086 0.000 0.235 328 R C 2.551 178.930 176.300 0.132 0.000 1.127 328 R CA 1.390 57.506 56.100 0.027 0.000 0.968 328 R CB -1.016 29.251 30.300 -0.055 0.000 0.861 328 R HN 0.819 nan 8.270 nan 0.000 0.440 329 A N 0.489 123.412 122.820 0.172 0.000 1.908 329 A HA -0.241 4.131 4.320 0.086 0.000 0.218 329 A C 1.979 179.748 177.584 0.308 0.000 1.181 329 A CA 1.379 53.538 52.037 0.205 0.000 0.627 329 A CB -0.693 18.401 19.000 0.158 0.000 0.818 329 A HN 0.440 nan 8.150 nan 0.000 0.445 330 Y N 0.414 120.817 120.300 0.173 0.000 2.163 330 Y HA -0.093 4.503 4.550 0.078 0.000 0.288 330 Y C 1.998 177.992 175.900 0.157 0.000 1.136 330 Y CA 1.422 59.638 58.100 0.193 0.000 1.147 330 Y CB -0.311 38.274 38.460 0.208 0.000 0.987 330 Y HN 0.263 nan 8.280 nan 0.000 0.509 331 I N -0.516 120.070 120.570 0.027 0.000 2.394 331 I HA -0.305 3.916 4.170 0.086 0.000 0.251 331 I C 2.385 178.441 176.117 -0.103 0.000 1.136 331 I CA 1.726 62.938 61.300 -0.147 0.000 1.425 331 I CB -0.602 37.355 38.000 -0.071 0.000 1.079 331 I HN 0.297 nan 8.210 nan 0.000 0.425 332 H N 0.539 119.576 119.070 -0.055 0.000 2.319 332 H HA -0.299 4.308 4.556 0.085 0.000 0.299 332 H C 2.391 177.707 175.328 -0.021 0.000 1.092 332 H CA 2.470 58.511 56.048 -0.011 0.000 1.302 332 H CB -0.211 29.605 29.762 0.090 0.000 1.373 332 H HN 0.401 nan 8.280 nan 0.000 0.497 333 H N -0.406 118.644 119.070 -0.032 0.000 2.319 333 H HA -0.108 4.499 4.556 0.085 0.000 0.299 333 H C 2.003 177.201 175.328 -0.218 0.000 1.092 333 H CA 1.893 57.880 56.048 -0.102 0.000 1.302 333 H CB -0.511 29.258 29.762 0.011 0.000 1.373 333 H HN 0.341 nan 8.280 nan 0.000 0.497 334 L N 0.318 121.177 121.223 -0.608 0.000 2.012 334 L HA -0.178 4.213 4.340 0.086 0.000 0.210 334 L C 2.454 179.065 176.870 -0.432 0.000 1.073 334 L CA 1.317 55.781 54.840 -0.626 0.000 0.748 334 L CB -0.942 40.767 42.059 -0.585 0.000 0.891 334 L HN 0.434 nan 8.230 nan 0.000 0.431 335 I N -0.715 119.652 120.570 -0.338 0.000 2.202 335 I HA -0.254 3.968 4.170 0.086 0.000 0.242 335 I C 2.559 178.524 176.117 -0.254 0.000 1.091 335 I CA 1.242 62.389 61.300 -0.255 0.000 1.368 335 I CB -0.986 36.891 38.000 -0.205 0.000 1.058 335 I HN 0.326 nan 8.210 nan 0.000 0.410 336 R N 0.550 120.861 120.500 -0.315 0.000 2.189 336 R HA -0.024 4.368 4.340 0.086 0.000 0.223 336 R C 1.975 178.146 176.300 -0.215 0.000 1.092 336 R CA 1.121 57.065 56.100 -0.261 0.000 0.989 336 R CB -0.176 29.930 30.300 -0.324 0.000 0.876 336 R HN 0.320 nan 8.270 nan 0.000 0.457 337 A N 0.006 122.652 122.820 -0.290 0.000 2.251 337 A HA 0.225 4.596 4.320 0.086 0.000 0.209 337 A C 1.377 178.846 177.584 -0.191 0.000 1.187 337 A CA 0.606 52.494 52.037 -0.249 0.000 0.823 337 A CB 0.017 18.773 19.000 -0.407 0.000 0.846 337 A HN 0.388 nan 8.150 nan 0.000 0.486 338 G N -0.288 108.400 108.800 -0.188 0.000 2.179 338 G HA2 -0.226 3.785 3.960 0.086 0.000 0.257 338 G HA3 -0.226 3.785 3.960 0.086 0.000 0.257 338 G C -0.154 174.661 174.900 -0.142 0.000 1.010 338 G CA 0.347 45.363 45.100 -0.141 0.000 0.736 338 G HN 0.498 nan 8.290 nan 0.000 0.513 339 E N -0.541 119.545 120.200 -0.190 0.000 2.338 339 E HA 0.329 4.731 4.350 0.086 0.000 0.272 339 E C 1.825 178.334 176.600 -0.152 0.000 1.029 339 E CA -0.548 55.749 56.400 -0.171 0.000 0.872 339 E CB 0.694 30.261 29.700 -0.221 0.000 1.015 339 E HN 0.297 nan 8.360 nan 0.000 0.417 340 I N 2.119 122.622 120.570 -0.113 0.000 2.264 340 I HA -0.294 3.928 4.170 0.086 0.000 0.248 340 I C 2.209 178.255 176.117 -0.119 0.000 1.111 340 I CA 0.669 61.910 61.300 -0.098 0.000 1.382 340 I CB -0.176 37.783 38.000 -0.069 0.000 1.060 340 I HN 0.402 nan 8.210 nan 0.000 0.418 341 L N 1.219 122.357 121.223 -0.142 0.000 2.191 341 L HA -0.087 4.305 4.340 0.086 0.000 0.212 341 L C 2.271 179.003 176.870 -0.230 0.000 1.103 341 L CA 1.910 56.642 54.840 -0.181 0.000 0.769 341 L CB -1.055 40.888 42.059 -0.193 0.000 0.908 341 L HN 0.175 nan 8.230 nan 0.000 0.438 342 G N -1.027 107.628 108.800 -0.242 0.000 2.421 342 G HA2 -0.267 3.745 3.960 0.086 0.000 0.216 342 G HA3 -0.267 3.745 3.960 0.086 0.000 0.216 342 G C 1.602 176.402 174.900 -0.166 0.000 1.171 342 G CA 0.771 45.723 45.100 -0.246 0.000 0.775 342 G HN 0.600 nan 8.290 nan 0.000 0.543 343 A N 0.529 123.271 122.820 -0.130 0.000 1.898 343 A HA 0.057 4.429 4.320 0.086 0.000 0.216 343 A C 2.481 180.025 177.584 -0.065 0.000 1.181 343 A CA 1.814 53.800 52.037 -0.085 0.000 0.620 343 A CB -0.361 18.596 19.000 -0.071 0.000 0.819 343 A HN 0.385 nan 8.150 nan 0.000 0.442 344 M N -1.115 118.437 119.600 -0.080 0.000 2.080 344 M HA -0.162 4.370 4.480 0.086 0.000 0.260 344 M C 1.982 178.255 176.300 -0.045 0.000 1.068 344 M CA 1.348 56.613 55.300 -0.059 0.000 1.109 344 M CB -0.467 32.086 32.600 -0.078 0.000 1.342 344 M HN 0.319 nan 8.290 nan 0.000 0.405 345 L N -0.390 120.773 121.223 -0.100 0.000 2.056 345 L HA -0.126 4.266 4.340 0.086 0.000 0.207 345 L C 2.455 179.342 176.870 0.029 0.000 1.078 345 L CA 1.711 56.512 54.840 -0.066 0.000 0.749 345 L CB -0.880 41.065 42.059 -0.190 0.000 0.901 345 L HN 0.344 nan 8.230 nan 0.000 0.433 346 M N -1.251 118.345 119.600 -0.007 0.000 2.117 346 M HA -0.147 4.385 4.480 0.086 0.000 0.262 346 M C 2.180 178.539 176.300 0.100 0.000 1.065 346 M CA 1.643 56.966 55.300 0.038 0.000 1.114 346 M CB -1.387 31.199 32.600 -0.024 0.000 1.361 346 M HN 0.243 nan 8.290 nan 0.000 0.408 347 T N -0.185 114.406 114.554 0.061 0.000 2.777 347 T HA -0.161 4.240 4.350 0.086 0.000 0.266 347 T C 1.761 176.522 174.700 0.100 0.000 1.040 347 T CA 1.490 63.634 62.100 0.073 0.000 1.141 347 T CB -0.182 68.707 68.868 0.036 0.000 0.868 347 T HN 0.468 nan 8.240 nan 0.000 0.444 348 E N 0.187 120.452 120.200 0.108 0.000 2.077 348 E HA -0.249 4.153 4.350 0.086 0.000 0.193 348 E C 2.108 178.810 176.600 0.171 0.000 0.989 348 E CA 1.277 57.759 56.400 0.135 0.000 0.800 348 E CB -0.100 29.687 29.700 0.145 0.000 0.746 348 E HN 0.663 nan 8.360 nan 0.000 0.452 349 H N 0.675 119.826 119.070 0.135 0.000 2.321 349 H HA -0.070 4.534 4.556 0.082 0.000 0.300 349 H C 1.892 177.340 175.328 0.201 0.000 1.087 349 H CA 2.298 58.441 56.048 0.159 0.000 1.319 349 H CB -0.151 29.679 29.762 0.114 0.000 1.379 349 H HN 0.120 nan 8.280 nan 0.000 0.501 350 N N 0.387 119.089 118.700 0.002 0.000 2.104 350 N HA -0.133 4.659 4.740 0.086 0.000 0.190 350 N C 2.157 177.767 175.510 0.168 0.000 1.024 350 N CA 1.587 54.705 53.050 0.114 0.000 0.853 350 N CB -0.244 38.430 38.487 0.313 0.000 1.008 350 N HN 0.467 nan 8.380 nan 0.000 0.424 351 I N 0.815 121.453 120.570 0.114 0.000 2.315 351 I HA -0.191 4.031 4.170 0.086 0.000 0.248 351 I C 2.194 178.379 176.117 0.114 0.000 1.117 351 I CA 0.738 62.102 61.300 0.107 0.000 1.404 351 I CB -0.229 37.837 38.000 0.111 0.000 1.071 351 I HN 0.061 nan 8.210 nan 0.000 0.419 352 A N 0.631 123.505 122.820 0.091 0.000 1.930 352 A HA -0.247 4.125 4.320 0.086 0.000 0.217 352 A C 2.203 179.800 177.584 0.022 0.000 1.175 352 A CA 1.256 53.352 52.037 0.097 0.000 0.627 352 A CB -0.878 18.207 19.000 0.142 0.000 0.815 352 A HN 0.436 nan 8.150 nan 0.000 0.443 353 F N -0.713 119.099 119.950 -0.231 0.000 2.102 353 F HA -0.189 4.387 4.527 0.082 0.000 0.298 353 F C 2.099 177.698 175.800 -0.335 0.000 1.105 353 F CA 1.769 59.557 58.000 -0.353 0.000 1.239 353 F CB -0.461 38.217 39.000 -0.537 0.000 0.991 353 F HN 0.302 nan 8.300 nan 0.000 0.474 354 Y N 0.616 120.709 120.300 -0.344 0.000 2.165 354 Y HA -0.273 4.328 4.550 0.084 0.000 0.286 354 Y C 2.632 178.311 175.900 -0.369 0.000 1.155 354 Y CA 1.886 59.654 58.100 -0.552 0.000 1.164 354 Y CB -0.682 37.232 38.460 -0.910 0.000 0.978 354 Y HN 0.106 nan 8.280 nan 0.000 0.513 355 Q N 0.001 119.790 119.800 -0.018 0.000 2.119 355 Q HA -0.207 4.185 4.340 0.086 0.000 0.201 355 Q C 2.114 178.102 176.000 -0.019 0.000 0.972 355 Q CA 1.385 57.215 55.803 0.046 0.000 0.847 355 Q CB -0.427 28.384 28.738 0.122 0.000 0.903 355 Q HN 0.628 nan 8.270 nan 0.000 0.433 356 Q N -0.007 119.741 119.800 -0.087 0.000 2.167 356 Q HA -0.112 4.280 4.340 0.086 0.000 0.202 356 Q C 2.053 178.007 176.000 -0.076 0.000 0.970 356 Q CA 0.704 56.462 55.803 -0.074 0.000 0.855 356 Q CB -0.061 28.620 28.738 -0.095 0.000 0.911 356 Q HN 0.197 nan 8.270 nan 0.000 0.438 357 L N -0.025 121.069 121.223 -0.215 0.000 2.027 357 L HA -0.166 4.226 4.340 0.086 0.000 0.206 357 L C 1.925 178.697 176.870 -0.163 0.000 1.074 357 L CA 1.679 56.419 54.840 -0.166 0.000 0.745 357 L CB -0.299 41.448 42.059 -0.519 0.000 0.898 357 L HN 0.202 nan 8.230 nan 0.000 0.433 358 M N -0.914 118.603 119.600 -0.138 0.000 2.159 358 M HA -0.161 4.370 4.480 0.086 0.000 0.263 358 M C 2.313 178.558 176.300 -0.091 0.000 1.063 358 M CA 1.498 56.755 55.300 -0.072 0.000 1.110 358 M CB -1.472 31.151 32.600 0.037 0.000 1.374 358 M HN 0.399 nan 8.290 nan 0.000 0.411 359 Q N 1.057 120.807 119.800 -0.082 0.000 2.084 359 Q HA -0.103 4.288 4.340 0.086 0.000 0.202 359 Q C 1.872 177.761 176.000 -0.185 0.000 0.978 359 Q CA 1.815 57.565 55.803 -0.087 0.000 0.844 359 Q CB -0.115 28.604 28.738 -0.032 0.000 0.898 359 Q HN 0.473 nan 8.270 nan 0.000 0.426 360 K N -0.353 119.880 120.400 -0.279 0.000 2.097 360 K HA -0.067 4.304 4.320 0.086 0.000 0.205 360 K C 2.081 178.243 176.600 -0.730 0.000 1.050 360 K CA 1.312 57.278 56.287 -0.534 0.000 0.938 360 K CB -0.132 31.959 32.500 -0.683 0.000 0.718 360 K HN 0.275 nan 8.250 nan 0.000 0.442 361 I N 0.778 121.032 120.570 -0.526 0.000 2.202 361 I HA -0.269 3.953 4.170 0.086 0.000 0.242 361 I C 2.416 178.356 176.117 -0.294 0.000 1.091 361 I CA 1.230 62.319 61.300 -0.352 0.000 1.368 361 I CB -0.203 37.699 38.000 -0.163 0.000 1.058 361 I HN 0.135 nan 8.210 nan 0.000 0.410 362 R N 0.654 121.024 120.500 -0.217 0.000 2.091 362 R HA -0.178 4.213 4.340 0.086 0.000 0.238 362 R C 1.908 178.119 176.300 -0.148 0.000 1.136 362 R CA 1.681 57.686 56.100 -0.158 0.000 0.959 362 R CB -0.421 29.823 30.300 -0.094 0.000 0.856 362 R HN 0.401 nan 8.270 nan 0.000 0.437 363 D N 0.146 120.448 120.400 -0.163 0.000 2.117 363 D HA -0.121 4.571 4.640 0.086 0.000 0.198 363 D C 2.080 178.311 176.300 -0.115 0.000 0.982 363 D CA 1.815 55.737 54.000 -0.131 0.000 0.828 363 D CB -0.252 40.465 40.800 -0.139 0.000 0.967 363 D HN 0.221 nan 8.370 nan 0.000 0.464 364 S N 0.548 116.156 115.700 -0.154 0.000 2.382 364 S HA -0.110 4.412 4.470 0.086 0.000 0.228 364 S C 2.286 176.909 174.600 0.038 0.000 1.027 364 S CA 0.551 58.730 58.200 -0.036 0.000 0.991 364 S CB -0.653 62.555 63.200 0.013 0.000 0.823 364 S HN 0.239 nan 8.310 nan 0.000 0.469 365 I N 1.908 122.456 120.570 -0.036 0.000 2.252 365 I HA -0.136 4.086 4.170 0.086 0.000 0.245 365 I C 2.683 178.780 176.117 -0.034 0.000 1.102 365 I CA 1.285 62.554 61.300 -0.053 0.000 1.385 365 I CB -0.601 37.275 38.000 -0.207 0.000 1.064 365 I HN 0.300 nan 8.210 nan 0.000 0.414 366 S N 0.187 115.853 115.700 -0.056 0.000 2.419 366 S HA -0.177 4.345 4.470 0.086 0.000 0.235 366 S C 1.496 176.082 174.600 -0.024 0.000 1.019 366 S CA 1.256 59.430 58.200 -0.044 0.000 0.982 366 S CB -0.286 62.882 63.200 -0.053 0.000 0.789 366 S HN 0.496 nan 8.310 nan 0.000 0.490 367 E N -0.003 120.189 120.200 -0.013 0.000 2.465 367 E HA 0.281 4.683 4.350 0.086 0.000 0.195 367 E C 0.854 177.467 176.600 0.022 0.000 1.028 367 E CA -0.001 56.399 56.400 0.000 0.000 0.899 367 E CB 0.348 30.045 29.700 -0.005 0.000 1.032 367 E HN 0.435 nan 8.360 nan 0.000 0.468 368 G N 3.185 112.006 108.800 0.035 0.000 2.305 368 G HA2 -0.347 3.665 3.960 0.086 0.000 0.287 368 G HA3 -0.347 3.665 3.960 0.086 0.000 0.287 368 G C 0.523 175.470 174.900 0.078 0.000 1.036 368 G CA 0.895 46.029 45.100 0.057 0.000 0.887 368 G HN 0.441 nan 8.290 nan 0.000 0.505 369 R N -1.588 118.976 120.500 0.106 0.000 2.615 369 R HA 0.411 4.803 4.340 0.086 0.000 0.448 369 R C 1.209 177.623 176.300 0.190 0.000 1.009 369 R CA -0.193 55.975 56.100 0.113 0.000 1.111 369 R CB -0.208 30.140 30.300 0.080 0.000 1.461 369 R HN 0.243 nan 8.270 nan 0.000 0.587 370 F N 1.771 121.762 119.950 0.069 0.000 2.146 370 F HA -0.054 4.524 4.527 0.086 0.000 0.298 370 F C 2.287 178.179 175.800 0.154 0.000 1.096 370 F CA 1.738 59.812 58.000 0.122 0.000 1.275 370 F CB -0.160 38.884 39.000 0.073 0.000 1.008 370 F HN 0.170 nan 8.300 nan 0.000 0.480 371 S N -0.278 115.369 115.700 -0.088 0.000 2.374 371 S HA -0.317 4.205 4.470 0.086 0.000 0.227 371 S C 2.123 176.628 174.600 -0.159 0.000 1.037 371 S CA 1.772 59.847 58.200 -0.207 0.000 1.024 371 S CB -0.565 62.603 63.200 -0.054 0.000 0.861 371 S HN 0.601 nan 8.310 nan 0.000 0.456 372 Q N 0.127 119.902 119.800 -0.042 0.000 2.079 372 Q HA -0.051 4.341 4.340 0.086 0.000 0.200 372 Q C 1.759 177.751 176.000 -0.015 0.000 0.974 372 Q CA 1.949 57.743 55.803 -0.014 0.000 0.840 372 Q CB -0.828 27.929 28.738 0.031 0.000 0.898 372 Q HN 0.660 nan 8.270 nan 0.000 0.430 373 F N 0.385 120.278 119.950 -0.095 0.000 2.126 373 F HA -0.119 4.459 4.527 0.086 0.000 0.299 373 F C 1.883 177.632 175.800 -0.084 0.000 1.096 373 F CA 1.678 59.638 58.000 -0.067 0.000 1.255 373 F CB -0.797 38.197 39.000 -0.010 0.000 0.997 373 F HN 0.132 nan 8.300 nan 0.000 0.479 374 A N 0.075 122.636 122.820 -0.431 0.000 1.908 374 A HA -0.285 4.087 4.320 0.086 0.000 0.218 374 A C 2.299 179.752 177.584 -0.219 0.000 1.181 374 A CA 1.896 53.671 52.037 -0.438 0.000 0.627 374 A CB -1.138 17.546 19.000 -0.527 0.000 0.818 374 A HN 0.646 nan 8.150 nan 0.000 0.445 375 Q N -0.516 119.178 119.800 -0.176 0.000 2.050 375 Q HA -0.226 4.166 4.340 0.086 0.000 0.202 375 Q C 1.323 177.272 176.000 -0.086 0.000 0.980 375 Q CA 1.845 57.594 55.803 -0.089 0.000 0.840 375 Q CB -0.190 28.508 28.738 -0.066 0.000 0.898 375 Q HN 0.622 nan 8.270 nan 0.000 0.424 376 D N 0.032 120.358 120.400 -0.122 0.000 2.117 376 D HA -0.157 4.535 4.640 0.086 0.000 0.197 376 D C 1.622 177.838 176.300 -0.139 0.000 0.987 376 D CA 0.864 54.800 54.000 -0.107 0.000 0.829 376 D CB -0.451 40.298 40.800 -0.084 0.000 0.961 376 D HN 0.275 nan 8.370 nan 0.000 0.460 377 F N 2.369 122.065 119.950 -0.424 0.000 2.046 377 F HA -0.186 4.392 4.527 0.085 0.000 0.297 377 F C 2.325 178.045 175.800 -0.133 0.000 1.123 377 F CA 1.594 59.367 58.000 -0.378 0.000 1.199 377 F CB -0.145 38.430 39.000 -0.709 0.000 0.972 377 F HN -0.219 nan 8.300 nan 0.000 0.474 378 R N 0.396 120.751 120.500 -0.242 0.000 2.091 378 R HA -0.146 4.246 4.340 0.086 0.000 0.238 378 R C 2.488 178.781 176.300 -0.011 0.000 1.136 378 R CA 1.276 57.317 56.100 -0.098 0.000 0.959 378 R CB -1.075 29.361 30.300 0.227 0.000 0.856 378 R HN 0.449 nan 8.270 nan 0.000 0.437 379 A N 1.264 124.069 122.820 -0.025 0.000 1.892 379 A HA -0.205 4.167 4.320 0.086 0.000 0.218 379 A C 2.191 179.758 177.584 -0.029 0.000 1.188 379 A CA 1.350 53.388 52.037 0.002 0.000 0.631 379 A CB -0.438 18.553 19.000 -0.014 0.000 0.822 379 A HN 0.164 nan 8.150 nan 0.000 0.447 380 R N -2.516 117.930 120.500 -0.090 0.000 2.062 380 R HA -0.070 4.322 4.340 0.086 0.000 0.226 380 R C 2.094 178.310 176.300 -0.141 0.000 1.125 380 R CA 1.423 57.479 56.100 -0.073 0.000 0.966 380 R CB -0.511 29.777 30.300 -0.020 0.000 0.861 380 R HN 0.645 nan 8.270 nan 0.000 0.433 381 Y N -0.007 119.985 120.300 -0.513 0.000 2.207 381 Y HA -0.207 4.394 4.550 0.085 0.000 0.287 381 Y C 1.095 176.591 175.900 -0.673 0.000 1.156 381 Y CA 1.702 59.355 58.100 -0.745 0.000 1.182 381 Y CB -0.027 37.533 38.460 -1.500 0.000 0.979 381 Y HN -0.038 nan 8.280 nan 0.000 0.521 382 F N -0.719 119.183 119.950 -0.079 0.000 2.641 382 F HA 0.425 5.005 4.527 0.088 0.000 0.302 382 F C 1.149 176.906 175.800 -0.071 0.000 1.098 382 F CA -0.189 57.768 58.000 -0.072 0.000 1.318 382 F CB -0.856 38.140 39.000 -0.006 0.000 1.035 382 F HN -0.026 nan 8.300 nan 0.000 0.551 383 A N 0.000 122.838 122.820 0.030 0.000 2.254 383 A HA 0.000 4.372 4.320 0.086 0.000 0.244 383 A CA 0.000 52.048 52.037 0.018 0.000 0.836 383 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 383 A HN 0.000 nan 8.150 nan 0.000 0.486