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 1f26_1_A DATA FIRST_RESID 5 DATA SEQUENCE APSFPFSRAS GPEPPAEFAK LRATNPVSQV KLFDGSLAWL VTKHKDVCFV DATA SEQUENCE ATSEKLSKVR TRQGFPELSA SGKQAAKAKP TFVDMDPPEH MHQRSMVEPT DATA SEQUENCE FTPEAVKNLQ PYIQRTVDDL LEQMKQKGCA NGPVDLVKEF ALPVPSYIIY DATA SEQUENCE TLLGVPFNDL EYLTQQNAIR TNGSSTAREA SAANQELLDY LAILVEQRLV DATA SEQUENCE EPKDDIISKL CTEQVKPGNI DKSDAVQIAF LLLVAGNAVM VNMIALGVAT DATA SEQUENCE LAQHPDQLAQ LKANPSLAPQ FVEELCRYHT ASALAIKRTA KEDVMIGDKL DATA SEQUENCE VRANEGIIAS NQSANRDEEV FENPDEFNMN RKWPPQDPLG FGFGDHRCIA DATA SEQUENCE EHLAKAELTT VFSTLYQKFP DLKVAVPLGK INYTPLNRDV GIVDLPVIF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.606 177.584 0.036 0.000 1.274 5 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 5 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 6 P HA 0.475 nan 4.420 nan 0.000 0.281 6 P C -0.106 177.318 177.300 0.207 0.000 1.249 6 P CA -0.094 63.104 63.100 0.163 0.000 0.810 6 P CB 1.188 33.032 31.700 0.240 0.000 1.008 7 S N 1.184 116.996 115.700 0.187 0.000 2.549 7 S HA 0.311 4.779 4.470 -0.003 0.000 0.283 7 S C -0.300 174.421 174.600 0.201 0.000 1.320 7 S CA 0.061 58.356 58.200 0.157 0.000 1.058 7 S CB -0.388 62.874 63.200 0.103 0.000 0.882 7 S HN 0.470 nan 8.310 nan 0.000 0.498 8 F N 4.485 124.384 119.950 -0.086 0.000 2.565 8 F HA 0.513 5.038 4.527 -0.003 0.000 0.313 8 F C -2.414 173.299 175.800 -0.146 0.000 1.091 8 F CA -2.189 55.629 58.000 -0.303 0.000 0.915 8 F CB 1.608 40.331 39.000 -0.462 0.000 1.208 8 F HN 0.345 nan 8.300 nan 0.000 0.453 9 P HA 0.127 nan 4.420 nan 0.000 0.272 9 P C -0.899 175.919 177.300 -0.803 0.000 1.223 9 P CA 0.078 62.164 63.100 -1.691 0.000 0.784 9 P CB 0.512 31.631 31.700 -0.968 0.000 0.923 10 F N -0.330 119.220 119.950 -0.668 0.000 2.380 10 F HA 0.218 4.743 4.527 -0.003 0.000 0.325 10 F C 1.494 177.135 175.800 -0.264 0.000 1.136 10 F CA -0.359 57.449 58.000 -0.321 0.000 1.171 10 F CB -0.013 38.802 39.000 -0.308 0.000 1.230 10 F HN 0.152 nan 8.300 nan 0.000 0.554 11 S N 1.515 117.228 115.700 0.023 0.000 2.585 11 S HA 0.406 4.875 4.470 -0.003 0.000 0.277 11 S C 0.157 174.729 174.600 -0.048 0.000 1.241 11 S CA -0.858 57.322 58.200 -0.034 0.000 1.041 11 S CB 0.706 63.885 63.200 -0.035 0.000 0.987 11 S HN 0.386 nan 8.310 nan 0.000 0.512 12 R N 1.131 121.604 120.500 -0.045 0.000 2.698 12 R HA 0.073 4.412 4.340 -0.003 0.000 0.266 12 R C 1.310 177.568 176.300 -0.069 0.000 1.026 12 R CA 0.130 56.200 56.100 -0.051 0.000 1.102 12 R CB 0.120 30.391 30.300 -0.049 0.000 0.978 12 R HN 0.773 nan 8.270 nan 0.000 0.436 13 A N 1.692 124.468 122.820 -0.074 0.000 2.015 13 A HA -0.090 4.228 4.320 -0.003 0.000 0.219 13 A C 0.674 178.215 177.584 -0.071 0.000 1.163 13 A CA 1.645 53.637 52.037 -0.074 0.000 0.646 13 A CB -0.105 18.854 19.000 -0.068 0.000 0.806 13 A HN 0.809 nan 8.150 nan 0.000 0.448 14 S N -5.214 110.433 115.700 -0.090 0.000 2.655 14 S HA 0.500 4.968 4.470 -0.003 0.000 0.266 14 S C 1.114 175.585 174.600 -0.215 0.000 1.149 14 S CA 0.172 58.302 58.200 -0.116 0.000 0.818 14 S CB 0.471 63.612 63.200 -0.098 0.000 1.130 14 S HN 0.996 nan 8.310 nan 0.000 0.476 15 G N 1.431 110.025 108.800 -0.343 0.000 2.681 15 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.220 15 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.220 15 G C -0.702 173.595 174.900 -1.005 0.000 1.210 15 G CA 1.780 46.388 45.100 -0.819 0.000 0.783 15 G HN 0.734 nan 8.290 nan 0.000 0.609 16 P HA 0.249 nan 4.420 nan 0.000 0.268 16 P C -0.054 177.237 177.300 -0.015 0.000 1.329 16 P CA 0.151 63.068 63.100 -0.306 0.000 0.899 16 P CB 0.545 32.196 31.700 -0.081 0.000 1.378 17 E N 1.001 121.144 120.200 -0.094 0.000 2.212 17 E HA 0.415 4.763 4.350 -0.003 0.000 0.270 17 E C -2.511 174.065 176.600 -0.040 0.000 0.956 17 E CA -2.617 53.747 56.400 -0.061 0.000 0.825 17 E CB 0.859 30.523 29.700 -0.060 0.000 1.167 17 E HN 0.049 nan 8.360 nan 0.000 0.400 18 P HA 0.082 nan 4.420 nan 0.000 0.272 18 P C -2.571 174.736 177.300 0.011 0.000 1.240 18 P CA -1.179 61.955 63.100 0.057 0.000 0.791 18 P CB -0.315 31.459 31.700 0.124 0.000 0.978 19 P HA -0.055 nan 4.420 nan 0.000 0.264 19 P C 0.393 177.571 177.300 -0.202 0.000 1.183 19 P CA 0.575 63.573 63.100 -0.170 0.000 0.763 19 P CB 0.154 31.656 31.700 -0.331 0.000 0.807 20 A N 3.465 126.164 122.820 -0.202 0.000 2.067 20 A HA -0.170 4.148 4.320 -0.003 0.000 0.219 20 A C 1.768 179.222 177.584 -0.217 0.000 1.158 20 A CA 1.377 53.318 52.037 -0.160 0.000 0.661 20 A CB -0.841 18.076 19.000 -0.138 0.000 0.801 20 A HN 0.497 nan 8.150 nan 0.000 0.452 21 E N -0.378 119.560 120.200 -0.436 0.000 2.153 21 E HA -0.124 4.224 4.350 -0.003 0.000 0.194 21 E C 1.414 177.911 176.600 -0.171 0.000 0.988 21 E CA 1.205 57.314 56.400 -0.485 0.000 0.811 21 E CB -0.479 28.534 29.700 -1.146 0.000 0.746 21 E HN 0.789 nan 8.360 nan 0.000 0.466 22 F N 0.451 120.408 119.950 0.011 0.000 2.146 22 F HA -0.171 4.354 4.527 -0.003 0.000 0.298 22 F C 2.393 178.217 175.800 0.039 0.000 1.096 22 F CA 0.443 58.494 58.000 0.085 0.000 1.275 22 F CB -0.219 38.851 39.000 0.116 0.000 1.008 22 F HN 0.075 nan 8.300 nan 0.000 0.480 23 A N 0.456 123.391 122.820 0.193 0.000 1.908 23 A HA -0.228 4.091 4.320 -0.003 0.000 0.218 23 A C 2.088 179.715 177.584 0.072 0.000 1.181 23 A CA 1.795 53.897 52.037 0.108 0.000 0.627 23 A CB -0.573 18.464 19.000 0.061 0.000 0.818 23 A HN 0.328 nan 8.150 nan 0.000 0.445 24 K N -0.438 119.988 120.400 0.043 0.000 2.057 24 K HA 0.039 4.358 4.320 -0.003 0.000 0.206 24 K C 1.840 178.467 176.600 0.045 0.000 1.050 24 K CA 1.211 57.510 56.287 0.020 0.000 0.935 24 K CB -0.337 32.150 32.500 -0.020 0.000 0.715 24 K HN 0.453 nan 8.250 nan 0.000 0.439 25 L N 0.670 121.942 121.223 0.083 0.000 2.017 25 L HA -0.163 4.176 4.340 -0.003 0.000 0.208 25 L C 2.489 179.418 176.870 0.099 0.000 1.073 25 L CA 1.258 56.166 54.840 0.113 0.000 0.745 25 L CB -0.383 41.796 42.059 0.199 0.000 0.894 25 L HN 0.138 nan 8.230 nan 0.000 0.432 26 R N -0.063 120.501 120.500 0.107 0.000 2.105 26 R HA -0.177 4.161 4.340 -0.003 0.000 0.239 26 R C 2.358 178.686 176.300 0.046 0.000 1.135 26 R CA 1.449 57.592 56.100 0.071 0.000 0.967 26 R CB -0.482 29.860 30.300 0.069 0.000 0.861 26 R HN 0.390 nan 8.270 nan 0.000 0.442 27 A N 0.176 123.021 122.820 0.043 0.000 1.929 27 A HA -0.112 4.206 4.320 -0.003 0.000 0.216 27 A C 2.070 179.667 177.584 0.022 0.000 1.176 27 A CA 1.829 53.882 52.037 0.026 0.000 0.628 27 A CB -0.190 18.822 19.000 0.021 0.000 0.816 27 A HN 0.482 nan 8.150 nan 0.000 0.444 28 T N -5.872 108.700 114.554 0.029 0.000 2.975 28 T HA 0.236 4.584 4.350 -0.003 0.000 0.261 28 T C 0.172 174.892 174.700 0.034 0.000 0.984 28 T CA 0.506 62.621 62.100 0.025 0.000 0.911 28 T CB 0.117 68.997 68.868 0.019 0.000 1.127 28 T HN 0.241 nan 8.240 nan 0.000 0.514 29 N N 1.438 120.167 118.700 0.049 0.000 2.926 29 N HA 0.276 5.014 4.740 -0.003 0.000 0.201 29 N C -2.649 172.911 175.510 0.083 0.000 1.419 29 N CA -1.228 51.861 53.050 0.064 0.000 0.838 29 N CB 1.385 39.914 38.487 0.070 0.000 1.534 29 N HN -0.007 nan 8.380 nan 0.000 0.569 30 P HA 0.004 nan 4.420 nan 0.000 0.223 30 P C -0.238 177.105 177.300 0.071 0.000 1.151 30 P CA 0.677 63.815 63.100 0.062 0.000 0.787 30 P CB 0.661 32.379 31.700 0.029 0.000 0.788 31 V N 0.509 120.473 119.914 0.083 0.000 2.409 31 V HA 0.425 4.543 4.120 -0.003 0.000 0.290 31 V C 0.073 176.332 176.094 0.275 0.000 1.017 31 V CA -0.397 61.977 62.300 0.123 0.000 0.841 31 V CB 1.424 33.245 31.823 -0.003 0.000 1.003 31 V HN 0.186 nan 8.190 nan 0.000 0.426 32 S N 3.833 119.744 115.700 0.351 0.000 2.607 32 S HA 0.669 5.137 4.470 -0.003 0.000 0.273 32 S C -1.223 173.432 174.600 0.093 0.000 1.148 32 S CA -0.997 57.381 58.200 0.296 0.000 0.833 32 S CB 2.180 65.475 63.200 0.158 0.000 1.130 32 S HN 0.545 nan 8.310 nan 0.000 0.470 33 Q N 0.621 120.295 119.800 -0.210 0.000 2.235 33 Q HA 0.643 4.981 4.340 -0.003 0.000 0.250 33 Q C -0.365 175.517 176.000 -0.197 0.000 0.909 33 Q CA -0.871 54.666 55.803 -0.442 0.000 0.910 33 Q CB 1.766 30.091 28.738 -0.688 0.000 1.223 33 Q HN 0.735 nan 8.270 nan 0.000 0.432 34 V N -1.076 118.714 119.914 -0.207 0.000 2.960 34 V HA 0.633 4.752 4.120 -0.003 0.000 0.315 34 V C -0.929 175.110 176.094 -0.092 0.000 1.087 34 V CA -1.127 61.117 62.300 -0.092 0.000 0.982 34 V CB 1.926 33.673 31.823 -0.127 0.000 1.039 34 V HN 0.677 nan 8.190 nan 0.000 0.437 35 K N 2.337 122.730 120.400 -0.011 0.000 2.185 35 K HA 0.691 5.009 4.320 -0.003 0.000 0.269 35 K C -0.856 175.764 176.600 0.033 0.000 0.987 35 K CA -0.718 55.557 56.287 -0.020 0.000 0.865 35 K CB 1.372 33.864 32.500 -0.015 0.000 1.090 35 K HN 0.821 nan 8.250 nan 0.000 0.450 36 L N 4.403 125.631 121.223 0.009 0.000 2.469 36 L HA 0.286 4.624 4.340 -0.003 0.000 0.253 36 L C 1.487 178.375 176.870 0.030 0.000 1.143 36 L CA -0.754 54.132 54.840 0.077 0.000 0.804 36 L CB 0.190 42.296 42.059 0.078 0.000 1.214 36 L HN 0.801 nan 8.230 nan 0.000 0.476 37 F N 0.402 120.354 119.950 0.004 0.000 2.250 37 F HA -0.205 4.320 4.527 -0.003 0.000 0.301 37 F C 1.612 177.412 175.800 0.000 0.000 1.077 37 F CA 1.082 59.082 58.000 -0.001 0.000 1.348 37 F CB -0.769 38.228 39.000 -0.004 0.000 1.040 37 F HN 0.610 nan 8.300 nan 0.000 0.509 38 D N -0.896 118.794 120.400 -1.182 0.000 2.340 38 D HA 0.200 4.838 4.640 -0.003 0.000 0.220 38 D C 1.926 177.997 176.300 -0.382 0.000 1.039 38 D CA 0.530 53.991 54.000 -0.898 0.000 0.866 38 D CB -0.232 39.969 40.800 -0.999 0.000 0.913 38 D HN 0.528 nan 8.370 nan 0.000 0.523 39 G N 0.279 108.924 108.800 -0.258 0.000 2.199 39 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.254 39 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.254 39 G C 0.498 175.320 174.900 -0.130 0.000 0.982 39 G CA 0.471 45.483 45.100 -0.147 0.000 0.632 39 G HN 0.828 nan 8.290 nan 0.000 0.529 40 S N -0.027 115.580 115.700 -0.154 0.000 2.600 40 S HA 0.714 5.182 4.470 -0.003 0.000 0.265 40 S C 0.466 174.997 174.600 -0.116 0.000 1.325 40 S CA -0.398 57.731 58.200 -0.119 0.000 1.002 40 S CB 1.447 64.584 63.200 -0.105 0.000 0.921 40 S HN 0.730 nan 8.310 nan 0.000 0.554 41 L N 0.906 122.049 121.223 -0.133 0.000 2.334 41 L HA 0.842 5.181 4.340 -0.003 0.000 0.270 41 L C 0.229 176.976 176.870 -0.204 0.000 1.018 41 L CA -0.894 53.833 54.840 -0.188 0.000 0.811 41 L CB 1.529 43.433 42.059 -0.258 0.000 1.271 41 L HN 0.956 nan 8.230 nan 0.000 0.443 42 A N 0.488 123.150 122.820 -0.264 0.000 2.587 42 A HA 0.642 4.961 4.320 -0.003 0.000 0.293 42 A C -2.215 175.171 177.584 -0.331 0.000 1.087 42 A CA -0.532 51.357 52.037 -0.246 0.000 0.692 42 A CB 0.872 19.767 19.000 -0.174 0.000 1.291 42 A HN 0.654 nan 8.150 nan 0.000 0.407 43 W N 0.811 122.039 121.300 -0.119 0.000 2.322 43 W HA 0.520 5.178 4.660 -0.003 0.000 0.307 43 W C -0.105 176.314 176.519 -0.166 0.000 1.220 43 W CA 0.027 57.305 57.345 -0.110 0.000 1.210 43 W CB 1.374 30.791 29.460 -0.071 0.000 1.223 43 W HN 0.534 nan 8.180 nan 0.000 0.511 44 L N 5.595 126.853 121.223 0.057 0.000 2.272 44 L HA 0.617 4.956 4.340 -0.003 0.000 0.289 44 L C -0.796 176.097 176.870 0.038 0.000 1.032 44 L CA -0.611 54.180 54.840 -0.082 0.000 0.810 44 L CB 0.947 42.883 42.059 -0.205 0.000 1.205 44 L HN 0.163 nan 8.230 nan 0.000 0.422 45 V N 4.667 124.575 119.914 -0.010 0.000 2.417 45 V HA 0.460 4.578 4.120 -0.003 0.000 0.291 45 V C 0.802 176.869 176.094 -0.045 0.000 1.024 45 V CA 0.297 62.596 62.300 -0.002 0.000 0.861 45 V CB 1.364 33.185 31.823 -0.004 0.000 0.985 45 V HN 0.948 nan 8.190 nan 0.000 0.436 46 T N 0.401 114.941 114.554 -0.023 0.000 2.958 46 T HA 0.278 4.626 4.350 -0.003 0.000 0.256 46 T C 0.546 175.222 174.700 -0.040 0.000 0.983 46 T CA -0.277 61.790 62.100 -0.055 0.000 0.924 46 T CB 0.366 69.263 68.868 0.049 0.000 1.136 46 T HN 0.340 nan 8.240 nan 0.000 0.506 47 K N 1.725 122.117 120.400 -0.013 0.000 2.143 47 K HA 0.271 4.589 4.320 -0.003 0.000 0.272 47 K C 0.852 177.461 176.600 0.015 0.000 1.001 47 K CA -0.614 55.680 56.287 0.012 0.000 0.915 47 K CB 1.005 33.510 32.500 0.008 0.000 1.047 47 K HN 0.136 nan 8.250 nan 0.000 0.458 48 H N 4.283 123.322 119.070 -0.051 0.000 2.319 48 H HA -0.186 4.368 4.556 -0.003 0.000 0.297 48 H C 1.481 176.748 175.328 -0.102 0.000 1.097 48 H CA 2.543 58.549 56.048 -0.070 0.000 1.285 48 H CB 0.524 30.246 29.762 -0.067 0.000 1.368 48 H HN 0.595 nan 8.280 nan 0.000 0.495 49 K N -0.098 120.360 120.400 0.096 0.000 2.103 49 K HA -0.135 4.184 4.320 -0.003 0.000 0.207 49 K C 1.533 178.131 176.600 -0.003 0.000 1.048 49 K CA 1.836 58.147 56.287 0.040 0.000 0.930 49 K CB -0.043 32.469 32.500 0.021 0.000 0.716 49 K HN 0.190 nan 8.250 nan 0.000 0.444 50 D N 1.094 121.486 120.400 -0.014 0.000 2.194 50 D HA -0.048 4.590 4.640 -0.003 0.000 0.204 50 D C 2.141 178.461 176.300 0.034 0.000 0.964 50 D CA 0.704 54.715 54.000 0.017 0.000 0.846 50 D CB -0.006 40.781 40.800 -0.021 0.000 0.962 50 D HN 0.062 nan 8.370 nan 0.000 0.490 51 V N 0.730 120.602 119.914 -0.070 0.000 2.358 51 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 51 V C 2.655 178.672 176.094 -0.129 0.000 1.047 51 V CA 1.191 63.425 62.300 -0.111 0.000 1.035 51 V CB -0.501 31.210 31.823 -0.186 0.000 0.658 51 V HN 0.279 nan 8.190 nan 0.000 0.452 52 C N -0.454 118.690 119.300 -0.260 0.000 2.429 52 C HA -0.175 4.284 4.460 -0.003 0.000 0.277 52 C C 2.559 177.581 174.990 0.053 0.000 1.262 52 C CA 1.205 60.051 59.018 -0.287 0.000 1.733 52 C CB -1.226 26.172 27.740 -0.570 0.000 2.010 52 C HN 0.672 nan 8.230 nan 0.000 0.483 53 F N 1.608 121.530 119.950 -0.047 0.000 2.095 53 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 53 F C 2.240 178.048 175.800 0.012 0.000 1.104 53 F CA 1.906 59.907 58.000 0.002 0.000 1.232 53 F CB -0.396 38.587 39.000 -0.027 0.000 0.987 53 F HN 0.022 nan 8.300 nan 0.000 0.475 54 V N 0.695 120.613 119.914 0.007 0.000 2.343 54 V HA -0.316 3.802 4.120 -0.003 0.000 0.247 54 V C 2.744 178.774 176.094 -0.107 0.000 1.051 54 V CA 1.807 64.054 62.300 -0.088 0.000 1.036 54 V CB -1.538 30.292 31.823 0.011 0.000 0.654 54 V HN 0.514 nan 8.190 nan 0.000 0.451 55 A N 0.363 123.175 122.820 -0.013 0.000 2.019 55 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 55 A C 2.311 179.921 177.584 0.043 0.000 1.164 55 A CA 2.336 54.409 52.037 0.059 0.000 0.644 55 A CB -0.578 18.548 19.000 0.210 0.000 0.805 55 A HN 0.661 nan 8.150 nan 0.000 0.449 56 T N -4.165 110.380 114.554 -0.015 0.000 2.985 56 T HA 0.243 4.591 4.350 -0.003 0.000 0.254 56 T C 0.870 175.476 174.700 -0.157 0.000 1.021 56 T CA 0.574 62.651 62.100 -0.039 0.000 0.957 56 T CB -0.307 68.588 68.868 0.045 0.000 1.047 56 T HN 0.269 nan 8.240 nan 0.000 0.511 57 S N 1.342 116.835 115.700 -0.346 0.000 2.531 57 S HA 0.132 4.600 4.470 -0.003 0.000 0.279 57 S C 0.849 175.340 174.600 -0.182 0.000 1.305 57 S CA -0.392 57.569 58.200 -0.397 0.000 1.058 57 S CB 0.768 63.516 63.200 -0.753 0.000 0.899 57 S HN 0.446 nan 8.310 nan 0.000 0.493 58 E N 3.227 123.362 120.200 -0.109 0.000 2.482 58 E HA 0.005 4.353 4.350 -0.003 0.000 0.196 58 E C 1.260 177.841 176.600 -0.032 0.000 1.047 58 E CA 0.587 56.959 56.400 -0.047 0.000 0.869 58 E CB 0.137 29.824 29.700 -0.021 0.000 0.836 58 E HN 0.636 nan 8.360 nan 0.000 0.520 59 K N 0.165 120.538 120.400 -0.046 0.000 2.487 59 K HA 0.114 4.432 4.320 -0.003 0.000 0.192 59 K C 0.038 176.630 176.600 -0.013 0.000 1.027 59 K CA 0.267 56.545 56.287 -0.015 0.000 1.054 59 K CB 0.331 32.834 32.500 0.005 0.000 0.824 59 K HN 0.080 nan 8.250 nan 0.000 0.510 60 L N -0.011 121.191 121.223 -0.035 0.000 2.334 60 L HA 0.349 4.687 4.340 -0.003 0.000 0.273 60 L C -0.207 176.669 176.870 0.009 0.000 1.013 60 L CA -0.827 54.003 54.840 -0.016 0.000 0.816 60 L CB 1.936 43.962 42.059 -0.054 0.000 1.278 60 L HN -0.179 nan 8.230 nan 0.000 0.431 61 S N 0.453 116.180 115.700 0.045 0.000 2.526 61 S HA 0.383 4.851 4.470 -0.003 0.000 0.293 61 S C 0.232 174.898 174.600 0.111 0.000 1.092 61 S CA -0.696 57.543 58.200 0.065 0.000 0.980 61 S CB 1.733 64.976 63.200 0.072 0.000 1.048 61 S HN 0.667 nan 8.310 nan 0.000 0.483 62 K N 2.007 122.443 120.400 0.059 0.000 2.404 62 K HA 0.188 4.506 4.320 -0.003 0.000 0.194 62 K C -0.130 176.418 176.600 -0.087 0.000 1.023 62 K CA 0.146 56.459 56.287 0.043 0.000 1.094 62 K CB 0.326 32.738 32.500 -0.146 0.000 0.841 62 K HN 0.430 nan 8.250 nan 0.000 0.523 63 V N 2.174 122.054 119.914 -0.057 0.000 2.521 63 V HA 0.039 4.158 4.120 -0.003 0.000 0.286 63 V C 1.225 177.151 176.094 -0.279 0.000 1.034 63 V CA 0.310 62.532 62.300 -0.130 0.000 1.045 63 V CB 0.891 32.694 31.823 -0.034 0.000 0.974 63 V HN 0.230 nan 8.190 nan 0.000 0.480 64 R N 2.043 122.282 120.500 -0.435 0.000 2.297 64 R HA -0.012 4.326 4.340 -0.003 0.000 0.197 64 R C 1.708 177.872 176.300 -0.226 0.000 0.943 64 R CA 0.842 56.565 56.100 -0.628 0.000 1.038 64 R CB 0.003 29.918 30.300 -0.642 0.000 0.957 64 R HN 0.918 nan 8.270 nan 0.000 0.484 65 T N -1.943 112.540 114.554 -0.118 0.000 3.129 65 T HA 0.143 4.491 4.350 -0.003 0.000 0.251 65 T C 0.752 175.457 174.700 0.007 0.000 1.117 65 T CA -0.139 61.939 62.100 -0.036 0.000 1.034 65 T CB 0.072 68.925 68.868 -0.025 0.000 0.968 65 T HN -0.011 nan 8.240 nan 0.000 0.526 66 R N 2.040 122.555 120.500 0.025 0.000 2.340 66 R HA 0.303 4.641 4.340 -0.003 0.000 0.300 66 R C 0.231 176.598 176.300 0.111 0.000 1.069 66 R CA -0.374 55.770 56.100 0.072 0.000 0.984 66 R CB 0.668 31.025 30.300 0.095 0.000 1.003 66 R HN 0.427 nan 8.270 nan 0.000 0.459 67 Q N 0.794 120.643 119.800 0.082 0.000 2.364 67 Q HA 0.164 4.502 4.340 -0.003 0.000 0.267 67 Q C 0.670 176.728 176.000 0.097 0.000 0.999 67 Q CA 1.181 57.034 55.803 0.084 0.000 0.886 67 Q CB 0.740 29.511 28.738 0.054 0.000 1.243 67 Q HN 0.868 nan 8.270 nan 0.000 0.415 68 G N 3.141 111.999 108.800 0.097 0.000 2.195 68 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.224 68 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.224 68 G C -0.234 174.715 174.900 0.081 0.000 0.990 68 G CA -0.165 44.979 45.100 0.073 0.000 0.639 68 G HN 0.647 nan 8.290 nan 0.000 0.514 69 F N 4.190 124.157 119.950 0.028 0.000 2.602 69 F HA 0.437 4.963 4.527 -0.002 0.000 0.385 69 F C -1.180 174.645 175.800 0.042 0.000 1.063 69 F CA -1.024 56.994 58.000 0.031 0.000 1.233 69 F CB 0.815 39.831 39.000 0.026 0.000 1.067 69 F HN -0.005 nan 8.300 nan 0.000 0.564 70 P HA 0.040 nan 4.420 nan 0.000 0.247 70 P C -0.964 176.275 177.300 -0.102 0.000 1.756 70 P CA -0.108 62.819 63.100 -0.288 0.000 1.117 70 P CB 0.237 31.737 31.700 -0.334 0.000 1.869 71 E N 2.097 122.404 120.200 0.178 0.000 2.360 71 E HA 0.112 4.460 4.350 -0.003 0.000 0.269 71 E C 1.099 177.865 176.600 0.277 0.000 1.022 71 E CA -0.198 56.370 56.400 0.280 0.000 0.887 71 E CB 1.322 31.222 29.700 0.334 0.000 0.990 71 E HN 0.455 nan 8.360 nan 0.000 0.426 72 L N 1.056 122.371 121.223 0.152 0.000 2.640 72 L HA 0.068 4.406 4.340 -0.003 0.000 0.230 72 L C 0.659 177.434 176.870 -0.158 0.000 1.123 72 L CA 0.100 55.005 54.840 0.108 0.000 0.900 72 L CB 0.095 42.185 42.059 0.052 0.000 1.146 72 L HN 0.384 nan 8.230 nan 0.000 0.484 73 S N -2.622 112.796 115.700 -0.471 0.000 2.596 73 S HA 0.584 5.052 4.470 -0.003 0.000 0.270 73 S C 0.485 174.415 174.600 -1.116 0.000 1.155 73 S CA -0.214 57.390 58.200 -0.993 0.000 0.827 73 S CB 1.905 64.841 63.200 -0.441 0.000 1.130 73 S HN -0.053 nan 8.310 nan 0.000 0.467 74 A N 1.905 124.085 122.820 -1.067 0.000 1.908 74 A HA -0.048 4.270 4.320 -0.003 0.000 0.218 74 A C 2.297 179.800 177.584 -0.134 0.000 1.181 74 A CA 2.426 54.267 52.037 -0.325 0.000 0.627 74 A CB -1.628 17.314 19.000 -0.097 0.000 0.818 74 A HN 1.657 nan 8.150 nan 0.000 0.445 75 S N -0.588 115.017 115.700 -0.159 0.000 2.423 75 S HA 0.033 4.502 4.470 -0.003 0.000 0.231 75 S C 1.930 176.504 174.600 -0.043 0.000 1.014 75 S CA 1.187 59.344 58.200 -0.072 0.000 0.965 75 S CB -0.932 62.228 63.200 -0.066 0.000 0.785 75 S HN 0.671 nan 8.310 nan 0.000 0.495 76 G N 1.527 110.293 108.800 -0.056 0.000 2.403 76 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.216 76 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.216 76 G C 1.483 176.414 174.900 0.053 0.000 1.154 76 G CA 0.583 45.687 45.100 0.007 0.000 0.784 76 G HN 0.523 nan 8.290 nan 0.000 0.538 77 K N -0.515 119.931 120.400 0.077 0.000 2.057 77 K HA -0.086 4.232 4.320 -0.003 0.000 0.207 77 K C 2.660 179.300 176.600 0.067 0.000 1.049 77 K CA 1.104 57.463 56.287 0.120 0.000 0.931 77 K CB -0.056 32.566 32.500 0.203 0.000 0.714 77 K HN 0.131 nan 8.250 nan 0.000 0.440 78 Q N 0.023 119.849 119.800 0.043 0.000 2.079 78 Q HA -0.070 4.268 4.340 -0.003 0.000 0.200 78 Q C 1.942 177.952 176.000 0.016 0.000 0.974 78 Q CA 1.673 57.492 55.803 0.027 0.000 0.840 78 Q CB -0.167 28.581 28.738 0.018 0.000 0.898 78 Q HN 0.339 nan 8.270 nan 0.000 0.430 79 A N 0.400 123.227 122.820 0.012 0.000 2.070 79 A HA -0.047 4.271 4.320 -0.003 0.000 0.220 79 A C 2.111 179.690 177.584 -0.009 0.000 1.159 79 A CA 1.539 53.579 52.037 0.005 0.000 0.656 79 A CB -0.491 18.514 19.000 0.007 0.000 0.800 79 A HN 0.370 nan 8.150 nan 0.000 0.453 80 A N -0.372 122.441 122.820 -0.012 0.000 2.209 80 A HA -0.028 4.291 4.320 -0.003 0.000 0.212 80 A C 1.903 179.466 177.584 -0.035 0.000 1.158 80 A CA 1.286 53.295 52.037 -0.045 0.000 0.742 80 A CB -0.304 18.668 19.000 -0.047 0.000 0.790 80 A HN 0.561 nan 8.150 nan 0.000 0.472 81 K N -0.099 120.294 120.400 -0.013 0.000 2.305 81 K HA 0.212 4.530 4.320 -0.003 0.000 0.199 81 K C 0.950 177.544 176.600 -0.010 0.000 1.047 81 K CA 0.448 56.730 56.287 -0.007 0.000 0.976 81 K CB -0.101 32.401 32.500 0.003 0.000 0.765 81 K HN 0.454 nan 8.250 nan 0.000 0.474 82 A N 2.067 124.880 122.820 -0.011 0.000 2.332 82 A HA 0.102 4.421 4.320 -0.003 0.000 0.258 82 A C -0.191 177.388 177.584 -0.009 0.000 1.087 82 A CA -0.388 51.645 52.037 -0.008 0.000 0.802 82 A CB 0.263 19.260 19.000 -0.005 0.000 1.042 82 A HN 0.138 nan 8.150 nan 0.000 0.489 83 K N 1.830 122.229 120.400 -0.001 0.000 2.453 83 K HA 0.109 4.427 4.320 -0.003 0.000 0.280 83 K C -2.019 174.586 176.600 0.008 0.000 1.045 83 K CA -0.827 55.464 56.287 0.006 0.000 1.059 83 K CB 0.158 32.667 32.500 0.014 0.000 0.901 83 K HN 0.530 nan 8.250 nan 0.000 0.475 84 P HA 0.065 nan 4.420 nan 0.000 0.277 84 P C -0.553 176.767 177.300 0.034 0.000 1.240 84 P CA -0.433 62.670 63.100 0.005 0.000 0.798 84 P CB 1.222 32.922 31.700 -0.001 0.000 0.979 85 T N -1.614 112.950 114.554 0.017 0.000 2.893 85 T HA 0.340 4.688 4.350 -0.003 0.000 0.279 85 T C 1.253 175.988 174.700 0.058 0.000 0.991 85 T CA -0.586 61.530 62.100 0.027 0.000 0.950 85 T CB 0.119 68.947 68.868 -0.067 0.000 1.223 85 T HN 0.346 nan 8.240 nan 0.000 0.585 86 F N -0.333 119.685 119.950 0.114 0.000 2.365 86 F HA 0.096 4.621 4.527 -0.003 0.000 0.300 86 F C 2.222 178.204 175.800 0.303 0.000 1.090 86 F CA 0.476 58.592 58.000 0.193 0.000 1.408 86 F CB -1.379 37.687 39.000 0.111 0.000 1.060 86 F HN 0.303 nan 8.300 nan 0.000 0.534 87 V N 1.364 121.213 119.914 -0.109 0.000 2.453 87 V HA -0.252 3.866 4.120 -0.003 0.000 0.252 87 V C 1.042 177.182 176.094 0.077 0.000 1.068 87 V CA 2.614 64.927 62.300 0.023 0.000 1.070 87 V CB -0.562 31.154 31.823 -0.178 0.000 0.664 87 V HN 0.422 nan 8.190 nan 0.000 0.461 88 D N -0.566 119.863 120.400 0.048 0.000 2.462 88 D HA 0.291 4.929 4.640 -0.003 0.000 0.221 88 D C 0.342 176.667 176.300 0.042 0.000 1.173 88 D CA 0.107 54.090 54.000 -0.028 0.000 0.831 88 D CB 0.377 41.116 40.800 -0.101 0.000 1.001 88 D HN 0.433 nan 8.370 nan 0.000 0.499 89 M N 0.360 120.081 119.600 0.202 0.000 2.478 89 M HA 0.249 4.727 4.480 -0.003 0.000 0.327 89 M C -0.189 176.257 176.300 0.243 0.000 1.187 89 M CA -0.579 54.852 55.300 0.217 0.000 1.022 89 M CB 1.705 34.486 32.600 0.301 0.000 1.629 89 M HN -0.306 nan 8.290 nan 0.000 0.461 90 D N 1.398 121.901 120.400 0.172 0.000 2.384 90 D HA 0.509 5.148 4.640 -0.003 0.000 0.250 90 D C -2.425 173.966 176.300 0.152 0.000 1.029 90 D CA -1.370 52.718 54.000 0.147 0.000 0.990 90 D CB 0.744 41.599 40.800 0.090 0.000 1.175 90 D HN 0.168 nan 8.370 nan 0.000 0.532 91 P HA 0.123 nan 4.420 nan 0.000 0.269 91 P C -1.776 175.565 177.300 0.069 0.000 1.215 91 P CA -0.760 62.400 63.100 0.101 0.000 0.780 91 P CB 0.106 31.847 31.700 0.067 0.000 0.898 92 P HA 0.054 nan 4.420 nan 0.000 0.255 92 P C 0.643 177.991 177.300 0.080 0.000 1.248 92 P CA 0.674 63.806 63.100 0.053 0.000 0.807 92 P CB 0.391 32.101 31.700 0.017 0.000 1.150 93 E N -0.634 119.623 120.200 0.096 0.000 2.110 93 E HA -0.197 4.151 4.350 -0.003 0.000 0.193 93 E C 2.119 178.827 176.600 0.180 0.000 0.988 93 E CA 0.876 57.355 56.400 0.130 0.000 0.804 93 E CB -0.947 28.823 29.700 0.117 0.000 0.745 93 E HN 0.483 nan 8.360 nan 0.000 0.458 94 H N 0.079 119.198 119.070 0.082 0.000 2.252 94 H HA -0.168 4.387 4.556 -0.003 0.000 0.292 94 H C 1.651 176.964 175.328 -0.026 0.000 1.082 94 H CA 1.808 57.889 56.048 0.055 0.000 1.229 94 H CB 0.067 29.812 29.762 -0.028 0.000 1.353 94 H HN 0.121 nan 8.280 nan 0.000 0.488 95 M N -0.038 119.405 119.600 -0.260 0.000 2.349 95 M HA -0.097 4.381 4.480 -0.003 0.000 0.266 95 M C 2.217 178.399 176.300 -0.197 0.000 1.076 95 M CA 1.081 56.161 55.300 -0.366 0.000 1.126 95 M CB -1.257 31.214 32.600 -0.214 0.000 1.392 95 M HN 0.433 nan 8.290 nan 0.000 0.440 96 H N 0.542 119.530 119.070 -0.136 0.000 2.353 96 H HA -0.200 4.354 4.556 -0.003 0.000 0.298 96 H C 2.156 177.424 175.328 -0.099 0.000 1.103 96 H CA 2.554 58.550 56.048 -0.088 0.000 1.293 96 H CB 0.103 29.845 29.762 -0.033 0.000 1.372 96 H HN 0.504 nan 8.280 nan 0.000 0.501 97 Q N -0.329 119.389 119.800 -0.137 0.000 2.165 97 Q HA -0.071 4.267 4.340 -0.003 0.000 0.197 97 Q C 2.571 178.363 176.000 -0.346 0.000 0.952 97 Q CA 0.616 56.328 55.803 -0.152 0.000 0.848 97 Q CB 0.027 28.828 28.738 0.105 0.000 0.931 97 Q HN 0.425 nan 8.270 nan 0.000 0.470 98 R N 0.380 120.491 120.500 -0.648 0.000 2.105 98 R HA -0.132 4.206 4.340 -0.003 0.000 0.239 98 R C 2.307 178.242 176.300 -0.608 0.000 1.135 98 R CA 1.844 57.263 56.100 -1.135 0.000 0.967 98 R CB -0.280 29.230 30.300 -1.316 0.000 0.861 98 R HN 0.338 nan 8.270 nan 0.000 0.442 99 S N 0.046 115.495 115.700 -0.418 0.000 2.442 99 S HA -0.158 4.310 4.470 -0.003 0.000 0.236 99 S C 1.928 176.408 174.600 -0.201 0.000 1.007 99 S CA 1.235 59.279 58.200 -0.261 0.000 0.965 99 S CB -0.245 62.830 63.200 -0.208 0.000 0.773 99 S HN 0.373 nan 8.310 nan 0.000 0.504 100 M N 1.275 120.743 119.600 -0.220 0.000 2.279 100 M HA -0.012 4.466 4.480 -0.003 0.000 0.264 100 M C 1.746 178.009 176.300 -0.063 0.000 1.062 100 M CA 1.384 56.602 55.300 -0.136 0.000 1.099 100 M CB -0.284 32.242 32.600 -0.123 0.000 1.394 100 M HN 0.502 nan 8.290 nan 0.000 0.426 101 V N -5.488 114.390 119.914 -0.060 0.000 3.432 101 V HA 0.195 4.313 4.120 -0.003 0.000 0.298 101 V C 1.302 177.498 176.094 0.170 0.000 1.464 101 V CA -0.102 62.242 62.300 0.074 0.000 1.046 101 V CB -0.332 31.597 31.823 0.176 0.000 0.887 101 V HN 0.246 nan 8.190 nan 0.000 0.441 102 E N 1.533 121.762 120.200 0.049 0.000 2.153 102 E HA -0.115 4.233 4.350 -0.003 0.000 0.194 102 E C -0.514 176.176 176.600 0.150 0.000 0.988 102 E CA 1.649 58.132 56.400 0.139 0.000 0.811 102 E CB -0.901 28.789 29.700 -0.016 0.000 0.746 102 E HN 0.559 nan 8.360 nan 0.000 0.466 103 P HA -0.163 nan 4.420 nan 0.000 0.216 103 P C 1.149 178.411 177.300 -0.064 0.000 1.150 103 P CA 1.463 64.557 63.100 -0.010 0.000 0.843 103 P CB -0.025 31.654 31.700 -0.035 0.000 0.787 104 T N -1.884 112.566 114.554 -0.173 0.000 2.929 104 T HA -0.071 4.278 4.350 -0.003 0.000 0.271 104 T C 0.883 175.292 174.700 -0.484 0.000 1.085 104 T CA 1.094 62.938 62.100 -0.425 0.000 1.125 104 T CB -0.717 67.730 68.868 -0.701 0.000 0.874 104 T HN 0.131 nan 8.240 nan 0.000 0.494 105 F N 1.329 121.295 119.950 0.027 0.000 2.695 105 F HA 0.207 4.732 4.527 -0.003 0.000 0.303 105 F C 1.556 177.413 175.800 0.095 0.000 1.091 105 F CA -0.675 57.360 58.000 0.058 0.000 1.300 105 F CB -0.260 38.769 39.000 0.049 0.000 1.071 105 F HN 0.015 nan 8.300 nan 0.000 0.578 106 T N -2.178 112.466 114.554 0.151 0.000 2.802 106 T HA 0.099 4.447 4.350 -0.003 0.000 0.305 106 T C -1.676 173.012 174.700 -0.020 0.000 1.053 106 T CA -1.433 60.716 62.100 0.081 0.000 1.058 106 T CB 1.179 70.052 68.868 0.007 0.000 0.988 106 T HN -0.181 nan 8.240 nan 0.000 0.539 107 P HA -0.088 nan 4.420 nan 0.000 0.215 107 P C 1.504 178.722 177.300 -0.135 0.000 1.153 107 P CA 1.068 63.969 63.100 -0.331 0.000 0.853 107 P CB 0.082 31.510 31.700 -0.454 0.000 0.788 108 E N -0.189 119.953 120.200 -0.098 0.000 2.072 108 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 108 E C 1.974 178.550 176.600 -0.040 0.000 0.985 108 E CA 1.419 57.784 56.400 -0.059 0.000 0.801 108 E CB -1.051 28.619 29.700 -0.051 0.000 0.750 108 E HN 0.044 nan 8.360 nan 0.000 0.452 109 A N -0.004 122.793 122.820 -0.038 0.000 1.902 109 A HA -0.138 4.181 4.320 -0.003 0.000 0.217 109 A C 2.454 180.025 177.584 -0.021 0.000 1.181 109 A CA 1.627 53.642 52.037 -0.038 0.000 0.623 109 A CB -0.703 18.262 19.000 -0.058 0.000 0.818 109 A HN 0.211 nan 8.150 nan 0.000 0.443 110 V N 0.020 119.934 119.914 -0.000 0.000 2.427 110 V HA -0.247 3.872 4.120 -0.003 0.000 0.248 110 V C 2.394 178.505 176.094 0.029 0.000 1.051 110 V CA 2.225 64.545 62.300 0.033 0.000 1.048 110 V CB -0.661 31.212 31.823 0.083 0.000 0.666 110 V HN 0.541 nan 8.190 nan 0.000 0.456 111 K N 0.395 120.798 120.400 0.005 0.000 2.063 111 K HA -0.183 4.136 4.320 -0.003 0.000 0.208 111 K C 1.914 178.523 176.600 0.015 0.000 1.048 111 K CA 1.717 58.008 56.287 0.006 0.000 0.928 111 K CB -0.282 32.210 32.500 -0.012 0.000 0.713 111 K HN 0.416 nan 8.250 nan 0.000 0.442 112 N N 0.735 119.439 118.700 0.007 0.000 2.459 112 N HA -0.056 4.682 4.740 -0.003 0.000 0.181 112 N C 1.461 176.990 175.510 0.032 0.000 1.046 112 N CA 0.738 53.795 53.050 0.011 0.000 0.904 112 N CB 0.088 38.572 38.487 -0.006 0.000 0.964 112 N HN 0.171 nan 8.380 nan 0.000 0.444 113 L N 0.417 121.669 121.223 0.047 0.000 2.492 113 L HA -0.012 4.326 4.340 -0.003 0.000 0.223 113 L C 2.255 179.204 176.870 0.131 0.000 1.132 113 L CA 0.220 55.123 54.840 0.105 0.000 0.850 113 L CB -0.030 42.096 42.059 0.112 0.000 0.966 113 L HN 0.021 nan 8.230 nan 0.000 0.454 114 Q N 1.286 121.133 119.800 0.080 0.000 2.112 114 Q HA -0.176 4.163 4.340 -0.003 0.000 0.206 114 Q C -0.659 175.378 176.000 0.061 0.000 0.987 114 Q CA 2.109 57.950 55.803 0.063 0.000 0.858 114 Q CB -1.094 27.671 28.738 0.045 0.000 0.905 114 Q HN 0.230 nan 8.270 nan 0.000 0.420 115 P HA -0.138 nan 4.420 nan 0.000 0.217 115 P C 0.686 178.039 177.300 0.088 0.000 1.150 115 P CA 1.163 64.302 63.100 0.065 0.000 0.832 115 P CB -0.299 31.439 31.700 0.064 0.000 0.787 116 Y N 0.283 120.597 120.300 0.024 0.000 2.200 116 Y HA -0.170 4.378 4.550 -0.003 0.000 0.290 116 Y C 2.002 177.930 175.900 0.048 0.000 1.137 116 Y CA 1.390 59.512 58.100 0.036 0.000 1.163 116 Y CB -0.775 37.705 38.460 0.033 0.000 0.988 116 Y HN -0.201 nan 8.280 nan 0.000 0.518 117 I N 0.365 120.809 120.570 -0.210 0.000 2.163 117 I HA -0.324 3.844 4.170 -0.003 0.000 0.243 117 I C 2.484 178.490 176.117 -0.184 0.000 1.085 117 I CA 1.758 62.905 61.300 -0.254 0.000 1.347 117 I CB -0.523 37.447 38.000 -0.050 0.000 1.044 117 I HN 0.288 nan 8.210 nan 0.000 0.408 118 Q N 1.320 121.067 119.800 -0.087 0.000 2.050 118 Q HA -0.244 4.095 4.340 -0.003 0.000 0.202 118 Q C 2.263 178.224 176.000 -0.065 0.000 0.980 118 Q CA 1.778 57.549 55.803 -0.053 0.000 0.840 118 Q CB -0.297 28.431 28.738 -0.017 0.000 0.898 118 Q HN 0.282 nan 8.270 nan 0.000 0.424 119 R N -1.073 119.385 120.500 -0.070 0.000 2.091 119 R HA -0.123 4.215 4.340 -0.003 0.000 0.238 119 R C 1.918 178.185 176.300 -0.056 0.000 1.136 119 R CA 1.891 57.967 56.100 -0.041 0.000 0.959 119 R CB -0.359 29.945 30.300 0.007 0.000 0.856 119 R HN 0.325 nan 8.270 nan 0.000 0.437 120 T N 0.237 114.689 114.554 -0.170 0.000 2.708 120 T HA -0.093 4.255 4.350 -0.003 0.000 0.266 120 T C 1.827 176.495 174.700 -0.052 0.000 1.037 120 T CA 1.427 63.453 62.100 -0.123 0.000 1.146 120 T CB -0.150 68.529 68.868 -0.315 0.000 0.865 120 T HN 0.033 nan 8.240 nan 0.000 0.435 121 V N 2.111 121.984 119.914 -0.067 0.000 2.295 121 V HA -0.188 3.930 4.120 -0.003 0.000 0.246 121 V C 2.398 178.525 176.094 0.056 0.000 1.049 121 V CA 1.827 64.144 62.300 0.028 0.000 1.024 121 V CB -0.598 31.240 31.823 0.026 0.000 0.648 121 V HN 0.414 nan 8.190 nan 0.000 0.447 122 D N -0.031 120.364 120.400 -0.008 0.000 2.123 122 D HA -0.165 4.473 4.640 -0.003 0.000 0.196 122 D C 1.930 178.221 176.300 -0.015 0.000 0.992 122 D CA 1.474 55.452 54.000 -0.037 0.000 0.833 122 D CB -0.366 40.409 40.800 -0.041 0.000 0.954 122 D HN 0.425 nan 8.370 nan 0.000 0.455 123 D N 0.046 120.461 120.400 0.026 0.000 2.117 123 D HA -0.065 4.573 4.640 -0.003 0.000 0.198 123 D C 2.349 178.696 176.300 0.078 0.000 0.982 123 D CA 0.332 54.369 54.000 0.061 0.000 0.828 123 D CB -0.302 40.568 40.800 0.117 0.000 0.967 123 D HN 0.217 nan 8.370 nan 0.000 0.464 124 L N 0.204 121.482 121.223 0.092 0.000 2.093 124 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 124 L C 2.491 179.423 176.870 0.104 0.000 1.085 124 L CA 0.541 55.450 54.840 0.114 0.000 0.755 124 L CB -0.237 41.888 42.059 0.110 0.000 0.904 124 L HN 0.041 nan 8.230 nan 0.000 0.435 125 L N -0.492 120.754 121.223 0.039 0.000 2.056 125 L HA -0.210 4.128 4.340 -0.003 0.000 0.207 125 L C 2.626 179.436 176.870 -0.100 0.000 1.078 125 L CA 1.059 55.823 54.840 -0.126 0.000 0.749 125 L CB -0.375 41.495 42.059 -0.315 0.000 0.901 125 L HN 0.257 nan 8.230 nan 0.000 0.433 126 E N -0.214 119.942 120.200 -0.074 0.000 2.106 126 E HA -0.229 4.119 4.350 -0.003 0.000 0.192 126 E C 2.200 178.816 176.600 0.027 0.000 0.984 126 E CA 1.162 57.538 56.400 -0.041 0.000 0.806 126 E CB 0.011 29.694 29.700 -0.030 0.000 0.750 126 E HN 0.247 nan 8.360 nan 0.000 0.458 127 Q N -0.187 119.642 119.800 0.049 0.000 2.084 127 Q HA -0.122 4.216 4.340 -0.003 0.000 0.202 127 Q C 2.267 178.312 176.000 0.075 0.000 0.978 127 Q CA 1.536 57.382 55.803 0.071 0.000 0.844 127 Q CB -0.394 28.396 28.738 0.087 0.000 0.898 127 Q HN 0.432 nan 8.270 nan 0.000 0.426 128 M N 0.211 119.846 119.600 0.060 0.000 2.080 128 M HA -0.226 4.252 4.480 -0.003 0.000 0.260 128 M C 2.209 178.563 176.300 0.089 0.000 1.068 128 M CA 1.602 56.918 55.300 0.026 0.000 1.109 128 M CB -0.154 32.380 32.600 -0.109 0.000 1.342 128 M HN 0.061 nan 8.290 nan 0.000 0.405 129 K N -0.094 120.418 120.400 0.187 0.000 2.057 129 K HA -0.227 4.091 4.320 -0.003 0.000 0.207 129 K C 1.850 178.573 176.600 0.206 0.000 1.049 129 K CA 1.668 58.122 56.287 0.278 0.000 0.931 129 K CB -0.081 32.543 32.500 0.207 0.000 0.714 129 K HN 0.442 nan 8.250 nan 0.000 0.440 130 Q N 0.347 120.225 119.800 0.129 0.000 2.050 130 Q HA -0.146 4.193 4.340 -0.003 0.000 0.202 130 Q C 2.192 178.256 176.000 0.105 0.000 0.980 130 Q CA 1.362 57.225 55.803 0.099 0.000 0.840 130 Q CB -0.019 28.762 28.738 0.072 0.000 0.898 130 Q HN 0.205 nan 8.270 nan 0.000 0.424 131 K N 0.039 120.507 120.400 0.114 0.000 2.113 131 K HA -0.132 4.186 4.320 -0.003 0.000 0.208 131 K C 0.841 177.508 176.600 0.113 0.000 1.047 131 K CA 1.062 57.412 56.287 0.105 0.000 0.928 131 K CB -0.395 32.172 32.500 0.111 0.000 0.716 131 K HN 0.366 nan 8.250 nan 0.000 0.446 132 G N -0.650 108.265 108.800 0.192 0.000 2.796 132 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.226 132 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.226 132 G C 0.225 175.114 174.900 -0.019 0.000 1.381 132 G CA -0.200 44.990 45.100 0.150 0.000 0.867 132 G HN 0.509 nan 8.290 nan 0.000 0.552 133 C N -2.443 116.686 119.300 -0.285 0.000 3.144 133 C HA 0.839 5.297 4.460 -0.003 0.000 0.253 133 C C 2.149 176.991 174.990 -0.247 0.000 2.010 133 C CA 0.311 59.102 59.018 -0.379 0.000 1.698 133 C CB -0.249 27.003 27.740 -0.814 0.000 3.346 133 C HN 2.159 nan 8.230 nan 0.000 0.449 134 A N 1.888 124.620 122.820 -0.147 0.000 2.019 134 A HA -0.085 4.233 4.320 -0.003 0.000 0.219 134 A C 1.700 179.234 177.584 -0.085 0.000 1.164 134 A CA 1.791 53.767 52.037 -0.102 0.000 0.644 134 A CB -0.373 18.593 19.000 -0.057 0.000 0.805 134 A HN 0.643 nan 8.150 nan 0.000 0.449 135 N N -0.532 118.121 118.700 -0.078 0.000 2.235 135 N HA 0.364 5.102 4.740 -0.003 0.000 0.209 135 N C 0.507 175.975 175.510 -0.069 0.000 1.122 135 N CA 1.055 54.070 53.050 -0.059 0.000 0.845 135 N CB 0.758 39.221 38.487 -0.040 0.000 1.004 135 N HN 0.629 nan 8.380 nan 0.000 0.499 136 G N 0.269 109.008 108.800 -0.101 0.000 2.354 136 G HA2 -0.060 3.899 3.960 -0.003 0.000 0.582 136 G HA3 -0.060 3.899 3.960 -0.003 0.000 0.582 136 G C -3.124 171.698 174.900 -0.130 0.000 1.316 136 G CA -1.161 43.878 45.100 -0.102 0.000 0.995 136 G HN -0.110 nan 8.290 nan 0.000 0.573 137 P HA 0.449 nan 4.420 nan 0.000 0.270 137 P C 0.342 177.597 177.300 -0.075 0.000 1.223 137 P CA -0.150 62.881 63.100 -0.115 0.000 0.785 137 P CB 1.089 32.742 31.700 -0.080 0.000 0.923 138 V N -1.915 117.969 119.914 -0.050 0.000 3.019 138 V HA 0.591 4.709 4.120 -0.003 0.000 0.317 138 V C -0.445 175.655 176.094 0.010 0.000 1.094 138 V CA -1.029 61.272 62.300 0.001 0.000 1.000 138 V CB 1.953 33.809 31.823 0.055 0.000 1.060 138 V HN 0.311 nan 8.190 nan 0.000 0.443 139 D N 1.391 121.799 120.400 0.013 0.000 2.339 139 D HA 0.225 4.863 4.640 -0.003 0.000 0.241 139 D C 0.740 177.055 176.300 0.025 0.000 1.183 139 D CA -0.101 53.904 54.000 0.009 0.000 0.859 139 D CB 1.241 42.041 40.800 0.000 0.000 1.067 139 D HN 0.728 nan 8.370 nan 0.000 0.484 140 L N 4.190 125.431 121.223 0.029 0.000 2.127 140 L HA -0.163 4.175 4.340 -0.003 0.000 0.211 140 L C 1.587 178.503 176.870 0.078 0.000 1.089 140 L CA 1.125 56.000 54.840 0.058 0.000 0.757 140 L CB 0.096 42.187 42.059 0.054 0.000 0.899 140 L HN 0.362 nan 8.230 nan 0.000 0.434 141 V N 0.109 120.042 119.914 0.032 0.000 2.229 141 V HA -0.330 3.788 4.120 -0.003 0.000 0.243 141 V C 2.532 178.623 176.094 -0.006 0.000 1.042 141 V CA 2.303 64.607 62.300 0.007 0.000 1.000 141 V CB -0.676 31.139 31.823 -0.013 0.000 0.637 141 V HN 0.498 nan 8.190 nan 0.000 0.446 142 K N -0.132 120.266 120.400 -0.003 0.000 2.063 142 K HA -0.226 4.092 4.320 -0.003 0.000 0.208 142 K C 1.968 178.567 176.600 -0.003 0.000 1.048 142 K CA 1.783 58.065 56.287 -0.008 0.000 0.928 142 K CB -0.075 32.426 32.500 0.001 0.000 0.713 142 K HN 0.417 nan 8.250 nan 0.000 0.442 143 E N -1.208 119.010 120.200 0.031 0.000 2.435 143 E HA -0.055 4.293 4.350 -0.003 0.000 0.195 143 E C 0.905 177.570 176.600 0.107 0.000 1.029 143 E CA 0.584 57.015 56.400 0.052 0.000 0.865 143 E CB 0.265 30.000 29.700 0.058 0.000 0.833 143 E HN 0.350 nan 8.360 nan 0.000 0.510 144 F N -0.611 119.271 119.950 -0.113 0.000 1.769 144 F HA 0.313 4.838 4.527 -0.003 0.000 0.246 144 F C 1.771 177.487 175.800 -0.141 0.000 1.187 144 F CA 0.716 58.632 58.000 -0.139 0.000 1.306 144 F CB -0.513 38.412 39.000 -0.124 0.000 1.792 144 F HN -0.129 nan 8.300 nan 0.000 0.401 145 A N 0.883 123.607 122.820 -0.159 0.000 1.933 145 A HA -0.067 4.251 4.320 -0.003 0.000 0.218 145 A C 1.919 179.361 177.584 -0.237 0.000 1.175 145 A CA 1.957 53.845 52.037 -0.248 0.000 0.628 145 A CB -0.985 17.982 19.000 -0.054 0.000 0.814 145 A HN 0.494 nan 8.150 nan 0.000 0.444 146 L N 0.566 121.685 121.223 -0.173 0.000 2.007 146 L HA 0.016 4.354 4.340 -0.003 0.000 0.205 146 L C -0.758 175.976 176.870 -0.227 0.000 1.073 146 L CA 2.275 57.023 54.840 -0.152 0.000 0.744 146 L CB -1.020 40.983 42.059 -0.093 0.000 0.898 146 L HN 0.187 nan 8.230 nan 0.000 0.435 147 P HA -0.092 nan 4.420 nan 0.000 0.221 147 P C 2.025 178.959 177.300 -0.610 0.000 1.150 147 P CA 1.188 63.916 63.100 -0.620 0.000 0.800 147 P CB 0.019 31.171 31.700 -0.913 0.000 0.787 148 V N 2.760 122.360 119.914 -0.524 0.000 2.220 148 V HA -0.151 3.967 4.120 -0.003 0.000 0.246 148 V C 0.037 175.996 176.094 -0.224 0.000 1.049 148 V CA 3.206 65.248 62.300 -0.429 0.000 1.003 148 V CB -2.494 28.962 31.823 -0.613 0.000 0.634 148 V HN 0.195 nan 8.190 nan 0.000 0.444 149 P HA -0.067 nan 4.420 nan 0.000 0.217 149 P C 1.841 179.120 177.300 -0.034 0.000 1.151 149 P CA 1.564 64.617 63.100 -0.078 0.000 0.828 149 P CB -0.052 31.602 31.700 -0.077 0.000 0.788 150 S N -0.507 115.170 115.700 -0.038 0.000 2.348 150 S HA -0.169 4.299 4.470 -0.003 0.000 0.221 150 S C 2.007 176.773 174.600 0.276 0.000 1.033 150 S CA 1.239 59.469 58.200 0.049 0.000 1.010 150 S CB -1.237 62.044 63.200 0.135 0.000 0.891 150 S HN 0.077 nan 8.310 nan 0.000 0.442 151 Y N 1.450 121.781 120.300 0.052 0.000 2.224 151 Y HA 0.039 4.587 4.550 -0.003 0.000 0.289 151 Y C 2.133 178.128 175.900 0.159 0.000 1.146 151 Y CA -0.300 57.857 58.100 0.095 0.000 1.182 151 Y CB -0.955 37.513 38.460 0.012 0.000 0.983 151 Y HN 0.226 nan 8.280 nan 0.000 0.524 152 I N -1.088 119.650 120.570 0.279 0.000 2.163 152 I HA -0.275 3.893 4.170 -0.003 0.000 0.240 152 I C 2.305 178.561 176.117 0.233 0.000 1.081 152 I CA 1.190 62.667 61.300 0.294 0.000 1.353 152 I CB -0.398 37.710 38.000 0.180 0.000 1.054 152 I HN 0.091 nan 8.210 nan 0.000 0.407 153 I N -0.032 120.614 120.570 0.126 0.000 2.315 153 I HA -0.287 3.881 4.170 -0.003 0.000 0.248 153 I C 2.253 178.421 176.117 0.085 0.000 1.117 153 I CA 1.716 63.061 61.300 0.075 0.000 1.404 153 I CB -0.458 37.530 38.000 -0.020 0.000 1.071 153 I HN 0.100 nan 8.210 nan 0.000 0.419 154 Y N 0.716 121.077 120.300 0.102 0.000 2.181 154 Y HA -0.210 4.339 4.550 -0.003 0.000 0.288 154 Y C 2.734 178.678 175.900 0.074 0.000 1.146 154 Y CA 1.890 60.034 58.100 0.073 0.000 1.164 154 Y CB -1.451 37.025 38.460 0.026 0.000 0.982 154 Y HN 0.141 nan 8.280 nan 0.000 0.515 155 T N 0.497 115.204 114.554 0.254 0.000 2.746 155 T HA -0.174 4.175 4.350 -0.003 0.000 0.267 155 T C 2.158 176.906 174.700 0.079 0.000 1.039 155 T CA 1.413 63.609 62.100 0.161 0.000 1.142 155 T CB -0.606 68.389 68.868 0.212 0.000 0.866 155 T HN 0.216 nan 8.240 nan 0.000 0.444 156 L N 0.349 121.617 121.223 0.075 0.000 2.083 156 L HA -0.041 4.297 4.340 -0.003 0.000 0.209 156 L C 2.427 179.320 176.870 0.037 0.000 1.083 156 L CA 1.053 55.895 54.840 0.004 0.000 0.752 156 L CB -0.547 41.507 42.059 -0.009 0.000 0.899 156 L HN 0.266 nan 8.230 nan 0.000 0.433 157 L N -0.838 120.450 121.223 0.108 0.000 2.156 157 L HA -0.045 4.293 4.340 -0.003 0.000 0.208 157 L C 1.541 178.483 176.870 0.120 0.000 1.095 157 L CA 1.186 56.105 54.840 0.133 0.000 0.770 157 L CB -0.338 41.838 42.059 0.194 0.000 0.914 157 L HN 0.529 nan 8.230 nan 0.000 0.439 158 G N -1.296 107.578 108.800 0.123 0.000 2.321 158 G HA2 -0.156 3.803 3.960 -0.003 0.000 0.174 158 G HA3 -0.156 3.803 3.960 -0.003 0.000 0.174 158 G C -0.004 174.970 174.900 0.122 0.000 1.008 158 G CA -0.352 44.806 45.100 0.097 0.000 0.739 158 G HN -0.016 nan 8.290 nan 0.000 0.502 159 V N 3.280 123.293 119.914 0.164 0.000 2.637 159 V HA 0.382 4.500 4.120 -0.003 0.000 0.296 159 V C -1.025 175.123 176.094 0.090 0.000 1.046 159 V CA -0.854 61.536 62.300 0.150 0.000 1.066 159 V CB 1.062 32.919 31.823 0.056 0.000 0.968 159 V HN 0.274 nan 8.190 nan 0.000 0.483 160 P HA 0.116 nan 4.420 nan 0.000 0.274 160 P C 0.734 178.070 177.300 0.061 0.000 1.231 160 P CA -0.323 62.831 63.100 0.090 0.000 0.790 160 P CB 0.746 32.498 31.700 0.087 0.000 0.951 161 F N 2.801 122.730 119.950 -0.035 0.000 2.087 161 F HA -0.299 4.226 4.527 -0.003 0.000 0.299 161 F C 1.880 177.620 175.800 -0.100 0.000 1.100 161 F CA 2.101 60.058 58.000 -0.072 0.000 1.226 161 F CB -0.526 38.452 39.000 -0.036 0.000 0.983 161 F HN 0.378 nan 8.300 nan 0.000 0.479 162 N N -0.478 118.280 118.700 0.097 0.000 2.453 162 N HA -0.150 4.588 4.740 -0.003 0.000 0.183 162 N C 0.652 176.116 175.510 -0.077 0.000 1.041 162 N CA 1.066 54.133 53.050 0.029 0.000 0.900 162 N CB -0.068 38.458 38.487 0.065 0.000 0.961 162 N HN 0.243 nan 8.380 nan 0.000 0.443 163 D N -0.290 120.041 120.400 -0.115 0.000 2.349 163 D HA 0.094 4.732 4.640 -0.003 0.000 0.214 163 D C 1.615 177.733 176.300 -0.304 0.000 1.063 163 D CA 0.070 53.978 54.000 -0.153 0.000 0.847 163 D CB 0.196 40.941 40.800 -0.092 0.000 0.933 163 D HN 0.245 nan 8.370 nan 0.000 0.513 164 L N 0.500 121.464 121.223 -0.432 0.000 2.046 164 L HA -0.131 4.208 4.340 -0.003 0.000 0.208 164 L C 2.405 179.057 176.870 -0.363 0.000 1.077 164 L CA 1.205 55.698 54.840 -0.578 0.000 0.747 164 L CB -0.231 41.184 42.059 -1.074 0.000 0.896 164 L HN 0.030 nan 8.230 nan 0.000 0.432 165 E N -0.362 119.686 120.200 -0.253 0.000 2.051 165 E HA -0.281 4.067 4.350 -0.003 0.000 0.192 165 E C 2.222 178.828 176.600 0.009 0.000 0.991 165 E CA 1.356 57.748 56.400 -0.013 0.000 0.799 165 E CB -0.179 29.535 29.700 0.023 0.000 0.748 165 E HN 0.414 nan 8.360 nan 0.000 0.449 166 Y N 1.074 121.300 120.300 -0.124 0.000 2.145 166 Y HA -0.180 4.369 4.550 -0.003 0.000 0.286 166 Y C 1.944 177.757 175.900 -0.144 0.000 1.145 166 Y CA 1.695 59.729 58.100 -0.111 0.000 1.148 166 Y CB -0.223 38.166 38.460 -0.118 0.000 0.981 166 Y HN 0.030 nan 8.280 nan 0.000 0.507 167 L N -0.908 120.152 121.223 -0.273 0.000 2.131 167 L HA -0.220 4.118 4.340 -0.003 0.000 0.210 167 L C 2.304 179.093 176.870 -0.136 0.000 1.092 167 L CA 1.631 56.217 54.840 -0.425 0.000 0.759 167 L CB -0.821 40.693 42.059 -0.908 0.000 0.903 167 L HN 0.232 nan 8.230 nan 0.000 0.435 168 T N -1.015 113.540 114.554 0.001 0.000 2.708 168 T HA -0.274 4.075 4.350 -0.003 0.000 0.266 168 T C 1.838 176.556 174.700 0.030 0.000 1.037 168 T CA 1.557 63.770 62.100 0.188 0.000 1.146 168 T CB -0.122 68.907 68.868 0.269 0.000 0.865 168 T HN 0.391 nan 8.240 nan 0.000 0.435 169 Q N 0.233 119.989 119.800 -0.074 0.000 2.084 169 Q HA -0.184 4.154 4.340 -0.003 0.000 0.202 169 Q C 2.290 178.191 176.000 -0.164 0.000 0.978 169 Q CA 1.192 56.924 55.803 -0.118 0.000 0.844 169 Q CB -0.035 28.612 28.738 -0.153 0.000 0.898 169 Q HN 0.351 nan 8.270 nan 0.000 0.426 170 Q N 0.465 120.089 119.800 -0.293 0.000 2.119 170 Q HA -0.131 4.207 4.340 -0.003 0.000 0.201 170 Q C 1.675 177.629 176.000 -0.077 0.000 0.972 170 Q CA 1.592 57.250 55.803 -0.242 0.000 0.847 170 Q CB -0.522 27.996 28.738 -0.367 0.000 0.903 170 Q HN 0.441 nan 8.270 nan 0.000 0.433 171 N N 0.692 119.384 118.700 -0.012 0.000 2.188 171 N HA -0.102 4.636 4.740 -0.003 0.000 0.184 171 N C 1.535 177.035 175.510 -0.015 0.000 1.018 171 N CA 1.389 54.454 53.050 0.025 0.000 0.858 171 N CB -0.138 38.383 38.487 0.056 0.000 0.989 171 N HN 0.197 nan 8.380 nan 0.000 0.426 172 A N 0.565 123.371 122.820 -0.024 0.000 1.933 172 A HA -0.080 4.238 4.320 -0.003 0.000 0.218 172 A C 2.253 179.819 177.584 -0.030 0.000 1.175 172 A CA 1.157 53.175 52.037 -0.032 0.000 0.628 172 A CB -0.815 18.166 19.000 -0.032 0.000 0.814 172 A HN 0.410 nan 8.150 nan 0.000 0.444 173 I N -0.687 119.862 120.570 -0.035 0.000 2.335 173 I HA -0.297 3.871 4.170 -0.003 0.000 0.251 173 I C 2.644 178.754 176.117 -0.012 0.000 1.129 173 I CA 1.306 62.591 61.300 -0.026 0.000 1.402 173 I CB -0.300 37.679 38.000 -0.035 0.000 1.069 173 I HN 0.309 nan 8.210 nan 0.000 0.424 174 R N 0.144 120.642 120.500 -0.003 0.000 2.127 174 R HA -0.145 4.193 4.340 -0.003 0.000 0.238 174 R C 1.957 178.255 176.300 -0.003 0.000 1.134 174 R CA 1.983 58.089 56.100 0.011 0.000 0.975 174 R CB -0.500 29.816 30.300 0.027 0.000 0.865 174 R HN 0.504 nan 8.270 nan 0.000 0.447 175 T N -2.938 111.606 114.554 -0.017 0.000 3.044 175 T HA 0.156 4.504 4.350 -0.003 0.000 0.260 175 T C 0.375 175.063 174.700 -0.021 0.000 1.019 175 T CA -0.599 61.488 62.100 -0.022 0.000 0.921 175 T CB 0.069 68.917 68.868 -0.033 0.000 1.053 175 T HN -0.092 nan 8.240 nan 0.000 0.533 176 N N 2.157 120.845 118.700 -0.019 0.000 2.454 176 N HA 0.260 4.998 4.740 -0.003 0.000 0.260 176 N C 1.508 177.010 175.510 -0.015 0.000 1.218 176 N CA 0.454 53.494 53.050 -0.018 0.000 0.904 176 N CB 1.026 39.502 38.487 -0.018 0.000 1.065 176 N HN 0.417 nan 8.380 nan 0.000 0.462 177 G N 0.555 109.347 108.800 -0.013 0.000 2.471 177 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.219 177 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.219 177 G C 1.320 176.215 174.900 -0.010 0.000 1.125 177 G CA 0.910 46.003 45.100 -0.011 0.000 0.775 177 G HN 0.598 nan 8.290 nan 0.000 0.548 178 S N 0.022 115.717 115.700 -0.009 0.000 2.489 178 S HA 0.138 4.606 4.470 -0.003 0.000 0.228 178 S C 1.243 175.839 174.600 -0.006 0.000 0.995 178 S CA 0.209 58.404 58.200 -0.007 0.000 0.934 178 S CB -0.021 63.175 63.200 -0.007 0.000 0.771 178 S HN 0.102 nan 8.310 nan 0.000 0.522 179 S N 3.184 118.880 115.700 -0.007 0.000 2.562 179 S HA 0.339 4.808 4.470 -0.003 0.000 0.281 179 S C 0.698 175.295 174.600 -0.004 0.000 1.333 179 S CA -0.158 58.039 58.200 -0.005 0.000 1.052 179 S CB 0.749 63.945 63.200 -0.005 0.000 0.884 179 S HN 0.720 nan 8.310 nan 0.000 0.506 180 T N 0.107 114.660 114.554 -0.001 0.000 2.828 180 T HA 0.475 4.823 4.350 -0.003 0.000 0.290 180 T C 1.509 176.209 174.700 0.000 0.000 1.019 180 T CA -0.400 61.700 62.100 -0.000 0.000 1.031 180 T CB 0.664 69.533 68.868 0.002 0.000 1.001 180 T HN 0.559 nan 8.240 nan 0.000 0.531 181 A N 1.244 124.063 122.820 -0.001 0.000 1.917 181 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 181 A C 2.604 180.190 177.584 0.005 0.000 1.182 181 A CA 1.671 53.708 52.037 -0.000 0.000 0.633 181 A CB -0.835 18.164 19.000 -0.002 0.000 0.819 181 A HN 0.920 nan 8.150 nan 0.000 0.448 182 R N -0.575 119.928 120.500 0.006 0.000 2.083 182 R HA -0.159 4.179 4.340 -0.003 0.000 0.237 182 R C 2.223 178.530 176.300 0.012 0.000 1.137 182 R CA 1.766 57.871 56.100 0.009 0.000 0.951 182 R CB -0.344 29.961 30.300 0.009 0.000 0.851 182 R HN 0.718 nan 8.270 nan 0.000 0.434 183 E N 0.104 120.310 120.200 0.010 0.000 2.051 183 E HA -0.191 4.157 4.350 -0.003 0.000 0.192 183 E C 2.022 178.630 176.600 0.012 0.000 0.991 183 E CA 1.274 57.681 56.400 0.011 0.000 0.799 183 E CB -0.117 29.587 29.700 0.007 0.000 0.748 183 E HN 0.368 nan 8.360 nan 0.000 0.449 184 A N 0.787 123.613 122.820 0.011 0.000 1.898 184 A HA -0.184 4.135 4.320 -0.003 0.000 0.216 184 A C 2.260 179.861 177.584 0.028 0.000 1.181 184 A CA 1.734 53.780 52.037 0.016 0.000 0.620 184 A CB -0.604 18.402 19.000 0.011 0.000 0.819 184 A HN 0.226 nan 8.150 nan 0.000 0.442 185 S N -0.471 115.243 115.700 0.023 0.000 2.383 185 S HA 0.012 4.480 4.470 -0.003 0.000 0.227 185 S C 2.125 176.740 174.600 0.026 0.000 1.026 185 S CA 1.476 59.691 58.200 0.025 0.000 0.981 185 S CB -0.423 62.786 63.200 0.015 0.000 0.818 185 S HN 0.772 nan 8.310 nan 0.000 0.472 186 A N 1.214 124.049 122.820 0.024 0.000 1.898 186 A HA 0.313 4.631 4.320 -0.003 0.000 0.216 186 A C 2.453 180.060 177.584 0.038 0.000 1.181 186 A CA 1.621 53.674 52.037 0.028 0.000 0.620 186 A CB -1.309 17.708 19.000 0.028 0.000 0.819 186 A HN 0.730 nan 8.150 nan 0.000 0.442 187 A N 0.341 123.184 122.820 0.037 0.000 1.902 187 A HA -0.228 4.091 4.320 -0.003 0.000 0.217 187 A C 1.945 179.578 177.584 0.081 0.000 1.181 187 A CA 2.104 54.167 52.037 0.042 0.000 0.623 187 A CB -0.837 18.175 19.000 0.019 0.000 0.818 187 A HN 0.619 nan 8.150 nan 0.000 0.443 188 N N -0.751 118.006 118.700 0.095 0.000 2.036 188 N HA -0.261 4.477 4.740 -0.003 0.000 0.195 188 N C 1.935 177.470 175.510 0.042 0.000 1.037 188 N CA 2.110 55.247 53.050 0.146 0.000 0.855 188 N CB -0.242 38.320 38.487 0.125 0.000 1.033 188 N HN 0.476 nan 8.380 nan 0.000 0.423 189 Q N 0.702 120.506 119.800 0.008 0.000 2.172 189 Q HA -0.057 4.281 4.340 -0.003 0.000 0.200 189 Q C 1.788 177.790 176.000 0.004 0.000 0.964 189 Q CA 1.422 57.206 55.803 -0.032 0.000 0.855 189 Q CB -0.243 28.484 28.738 -0.018 0.000 0.918 189 Q HN 0.516 nan 8.270 nan 0.000 0.444 190 E N -0.541 119.689 120.200 0.050 0.000 2.077 190 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 190 E C 1.765 178.444 176.600 0.132 0.000 0.989 190 E CA 1.171 57.626 56.400 0.092 0.000 0.800 190 E CB -0.108 29.656 29.700 0.106 0.000 0.746 190 E HN 0.444 nan 8.360 nan 0.000 0.452 191 L N 0.465 121.773 121.223 0.142 0.000 2.056 191 L HA -0.189 4.149 4.340 -0.003 0.000 0.207 191 L C 2.558 179.544 176.870 0.193 0.000 1.078 191 L CA 0.731 55.706 54.840 0.225 0.000 0.749 191 L CB -0.348 41.930 42.059 0.365 0.000 0.901 191 L HN 0.228 nan 8.230 nan 0.000 0.433 192 L N -0.428 120.783 121.223 -0.020 0.000 2.046 192 L HA -0.236 4.103 4.340 -0.003 0.000 0.208 192 L C 2.233 179.102 176.870 -0.002 0.000 1.077 192 L CA 1.141 55.899 54.840 -0.137 0.000 0.747 192 L CB -0.598 41.262 42.059 -0.332 0.000 0.896 192 L HN 0.269 nan 8.230 nan 0.000 0.432 193 D N -1.107 119.312 120.400 0.032 0.000 2.144 193 D HA -0.225 4.413 4.640 -0.003 0.000 0.199 193 D C 1.884 178.235 176.300 0.084 0.000 0.984 193 D CA 1.159 55.185 54.000 0.045 0.000 0.834 193 D CB -0.212 40.617 40.800 0.048 0.000 0.955 193 D HN 0.300 nan 8.370 nan 0.000 0.465 194 Y N 1.286 121.607 120.300 0.035 0.000 2.114 194 Y HA -0.168 4.380 4.550 -0.003 0.000 0.284 194 Y C 2.200 178.130 175.900 0.051 0.000 1.143 194 Y CA 1.408 59.536 58.100 0.046 0.000 1.135 194 Y CB -0.313 38.188 38.460 0.069 0.000 0.980 194 Y HN -0.099 nan 8.280 nan 0.000 0.499 195 L N -0.411 120.960 121.223 0.245 0.000 2.083 195 L HA -0.226 4.113 4.340 -0.003 0.000 0.209 195 L C 2.750 179.643 176.870 0.040 0.000 1.083 195 L CA 1.056 55.999 54.840 0.172 0.000 0.752 195 L CB -0.936 41.263 42.059 0.232 0.000 0.899 195 L HN 0.338 nan 8.230 nan 0.000 0.433 196 A N 0.295 123.124 122.820 0.015 0.000 1.933 196 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 196 A C 2.216 179.770 177.584 -0.049 0.000 1.175 196 A CA 1.524 53.553 52.037 -0.013 0.000 0.628 196 A CB -0.617 18.374 19.000 -0.016 0.000 0.814 196 A HN 0.377 nan 8.150 nan 0.000 0.444 197 I N -1.013 119.497 120.570 -0.101 0.000 2.315 197 I HA -0.180 3.989 4.170 -0.003 0.000 0.248 197 I C 2.321 178.344 176.117 -0.157 0.000 1.117 197 I CA 0.627 61.843 61.300 -0.140 0.000 1.404 197 I CB -0.198 37.679 38.000 -0.206 0.000 1.071 197 I HN 0.297 nan 8.210 nan 0.000 0.419 198 L N 0.454 121.560 121.223 -0.196 0.000 2.046 198 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 198 L C 2.409 179.251 176.870 -0.048 0.000 1.077 198 L CA 1.722 56.483 54.840 -0.130 0.000 0.747 198 L CB -0.547 41.461 42.059 -0.085 0.000 0.896 198 L HN -0.012 nan 8.230 nan 0.000 0.432 199 V N -0.281 119.619 119.914 -0.023 0.000 2.343 199 V HA -0.240 3.878 4.120 -0.003 0.000 0.247 199 V C 2.590 178.675 176.094 -0.014 0.000 1.051 199 V CA 1.654 63.952 62.300 -0.002 0.000 1.036 199 V CB -0.564 31.267 31.823 0.013 0.000 0.654 199 V HN 0.452 nan 8.190 nan 0.000 0.451 200 E N -0.130 120.053 120.200 -0.029 0.000 2.077 200 E HA -0.259 4.089 4.350 -0.003 0.000 0.193 200 E C 2.241 178.824 176.600 -0.029 0.000 0.989 200 E CA 1.371 57.755 56.400 -0.028 0.000 0.800 200 E CB -0.258 29.421 29.700 -0.035 0.000 0.746 200 E HN 0.692 nan 8.360 nan 0.000 0.452 201 Q N 0.047 119.822 119.800 -0.041 0.000 2.046 201 Q HA -0.064 4.274 4.340 -0.003 0.000 0.200 201 Q C 2.158 178.144 176.000 -0.022 0.000 0.975 201 Q CA 0.804 56.585 55.803 -0.037 0.000 0.836 201 Q CB 0.029 28.735 28.738 -0.052 0.000 0.896 201 Q HN 0.043 nan 8.270 nan 0.000 0.428 202 R N 0.467 120.957 120.500 -0.017 0.000 2.189 202 R HA 0.011 4.350 4.340 -0.003 0.000 0.218 202 R C 2.114 178.411 176.300 -0.005 0.000 1.074 202 R CA 0.562 56.658 56.100 -0.007 0.000 0.991 202 R CB -0.435 29.867 30.300 0.003 0.000 0.883 202 R HN 0.317 nan 8.270 nan 0.000 0.457 203 L N -0.010 121.210 121.223 -0.005 0.000 2.141 203 L HA -0.125 4.213 4.340 -0.003 0.000 0.209 203 L C 2.184 179.050 176.870 -0.006 0.000 1.094 203 L CA 0.887 55.725 54.840 -0.004 0.000 0.763 203 L CB -0.203 41.853 42.059 -0.004 0.000 0.908 203 L HN -0.078 nan 8.230 nan 0.000 0.437 204 V N -1.205 118.704 119.914 -0.009 0.000 2.535 204 V HA -0.101 4.017 4.120 -0.003 0.000 0.246 204 V C 0.868 176.957 176.094 -0.009 0.000 1.045 204 V CA 0.931 63.225 62.300 -0.010 0.000 1.058 204 V CB -0.006 31.810 31.823 -0.013 0.000 0.689 204 V HN 0.338 nan 8.190 nan 0.000 0.461 205 E N 0.981 121.175 120.200 -0.010 0.000 2.621 205 E HA 0.263 4.611 4.350 -0.003 0.000 0.263 205 E C -2.779 173.817 176.600 -0.008 0.000 1.033 205 E CA -1.872 54.523 56.400 -0.009 0.000 0.778 205 E CB 1.792 31.486 29.700 -0.010 0.000 1.426 205 E HN 0.248 nan 8.360 nan 0.000 0.394 206 P HA 0.095 nan 4.420 nan 0.000 0.272 206 P C -0.759 176.537 177.300 -0.007 0.000 1.223 206 P CA -0.083 63.014 63.100 -0.005 0.000 0.784 206 P CB 1.389 33.086 31.700 -0.005 0.000 0.923 207 K N 0.374 120.771 120.400 -0.005 0.000 2.261 207 K HA 0.322 4.640 4.320 -0.003 0.000 0.242 207 K C -0.454 176.138 176.600 -0.012 0.000 1.083 207 K CA -0.750 55.532 56.287 -0.008 0.000 0.880 207 K CB 0.814 33.312 32.500 -0.003 0.000 1.353 207 K HN 0.290 nan 8.250 nan 0.000 0.486 208 D N 2.393 122.781 120.400 -0.020 0.000 2.563 208 D HA 0.117 4.755 4.640 -0.003 0.000 0.222 208 D C -1.420 174.858 176.300 -0.036 0.000 1.145 208 D CA 0.112 54.093 54.000 -0.031 0.000 1.001 208 D CB -0.377 40.400 40.800 -0.038 0.000 1.049 208 D HN 0.478 nan 8.370 nan 0.000 0.515 209 D N -0.669 119.717 120.400 -0.023 0.000 2.643 209 D HA 0.188 4.826 4.640 -0.003 0.000 0.283 209 D C 1.107 177.405 176.300 -0.004 0.000 1.242 209 D CA -0.674 53.316 54.000 -0.017 0.000 0.863 209 D CB 0.459 41.263 40.800 0.007 0.000 1.382 209 D HN -0.015 nan 8.370 nan 0.000 0.444 210 I N -0.073 120.503 120.570 0.010 0.000 2.286 210 I HA -0.102 4.067 4.170 -0.003 0.000 0.245 210 I C 2.049 178.195 176.117 0.049 0.000 1.104 210 I CA 0.657 61.974 61.300 0.027 0.000 1.397 210 I CB -0.238 37.798 38.000 0.060 0.000 1.072 210 I HN 0.384 nan 8.210 nan 0.000 0.417 211 I N 0.210 120.817 120.570 0.063 0.000 2.208 211 I HA -0.290 3.878 4.170 -0.003 0.000 0.245 211 I C 2.590 178.730 176.117 0.038 0.000 1.097 211 I CA 1.284 62.622 61.300 0.064 0.000 1.363 211 I CB -0.284 37.761 38.000 0.076 0.000 1.051 211 I HN 0.151 nan 8.210 nan 0.000 0.413 212 S N 0.520 116.235 115.700 0.025 0.000 2.368 212 S HA -0.180 4.289 4.470 -0.003 0.000 0.225 212 S C 1.936 176.541 174.600 0.008 0.000 1.030 212 S CA 1.266 59.473 58.200 0.012 0.000 0.999 212 S CB -0.172 63.030 63.200 0.004 0.000 0.844 212 S HN 0.387 nan 8.310 nan 0.000 0.459 213 K N 0.957 121.361 120.400 0.006 0.000 2.057 213 K HA 0.041 4.359 4.320 -0.003 0.000 0.206 213 K C 2.008 178.611 176.600 0.006 0.000 1.050 213 K CA 0.873 57.160 56.287 0.000 0.000 0.935 213 K CB -0.348 32.148 32.500 -0.007 0.000 0.715 213 K HN 0.267 nan 8.250 nan 0.000 0.439 214 L N 0.541 121.776 121.223 0.020 0.000 2.042 214 L HA -0.292 4.046 4.340 -0.003 0.000 0.210 214 L C 2.599 179.480 176.870 0.018 0.000 1.076 214 L CA 1.090 55.944 54.840 0.024 0.000 0.749 214 L CB -0.521 41.566 42.059 0.046 0.000 0.893 214 L HN 0.341 nan 8.230 nan 0.000 0.432 215 C N -0.943 118.368 119.300 0.018 0.000 2.432 215 C HA -0.155 4.303 4.460 -0.003 0.000 0.277 215 C C 2.938 177.932 174.990 0.007 0.000 1.249 215 C CA 1.462 60.489 59.018 0.013 0.000 1.725 215 C CB -0.812 26.935 27.740 0.011 0.000 2.028 215 C HN 0.529 nan 8.230 nan 0.000 0.477 216 T N 0.447 115.003 114.554 0.003 0.000 2.812 216 T HA -0.112 4.237 4.350 -0.003 0.000 0.264 216 T C 1.582 176.281 174.700 -0.002 0.000 1.042 216 T CA 1.331 63.430 62.100 -0.000 0.000 1.140 216 T CB -0.228 68.638 68.868 -0.004 0.000 0.870 216 T HN 0.649 nan 8.240 nan 0.000 0.445 217 E N 0.213 120.410 120.200 -0.004 0.000 2.318 217 E HA 0.032 4.380 4.350 -0.003 0.000 0.193 217 E C 2.150 178.745 176.600 -0.008 0.000 0.998 217 E CA 0.547 56.941 56.400 -0.009 0.000 0.859 217 E CB 0.237 29.926 29.700 -0.018 0.000 0.812 217 E HN 0.318 nan 8.360 nan 0.000 0.492 218 Q N -0.740 119.059 119.800 -0.002 0.000 2.459 218 Q HA 0.106 4.444 4.340 -0.003 0.000 0.260 218 Q C 2.265 178.274 176.000 0.014 0.000 0.828 218 Q CA 0.352 56.156 55.803 0.001 0.000 0.987 218 Q CB 0.361 29.095 28.738 -0.006 0.000 1.216 218 Q HN 0.107 nan 8.270 nan 0.000 0.558 219 V N 2.110 122.033 119.914 0.015 0.000 2.283 219 V HA -0.170 3.949 4.120 -0.003 0.000 0.243 219 V C 2.255 178.357 176.094 0.014 0.000 1.039 219 V CA 1.771 64.081 62.300 0.017 0.000 1.016 219 V CB -0.391 31.442 31.823 0.017 0.000 0.650 219 V HN 0.250 nan 8.190 nan 0.000 0.449 220 K N 0.091 120.497 120.400 0.010 0.000 2.032 220 K HA -0.158 4.160 4.320 -0.003 0.000 0.209 220 K C -0.021 176.584 176.600 0.009 0.000 1.048 220 K CA 1.957 58.248 56.287 0.007 0.000 0.927 220 K CB -1.275 31.227 32.500 0.004 0.000 0.712 220 K HN 0.454 nan 8.250 nan 0.000 0.441 221 P HA 0.011 nan 4.420 nan 0.000 0.234 221 P C 0.242 177.553 177.300 0.018 0.000 1.167 221 P CA 0.994 64.101 63.100 0.012 0.000 0.763 221 P CB 0.240 31.948 31.700 0.012 0.000 0.835 222 G N -0.235 108.576 108.800 0.020 0.000 2.143 222 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.248 222 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.248 222 G C 0.983 175.904 174.900 0.035 0.000 0.991 222 G CA 0.241 45.355 45.100 0.024 0.000 0.689 222 G HN 0.239 nan 8.290 nan 0.000 0.522 223 N N -0.042 118.683 118.700 0.042 0.000 2.300 223 N HA 0.119 4.858 4.740 -0.003 0.000 0.179 223 N C 1.416 176.971 175.510 0.075 0.000 1.016 223 N CA 1.598 54.690 53.050 0.069 0.000 0.876 223 N CB 0.104 38.630 38.487 0.066 0.000 0.979 223 N HN 0.954 nan 8.380 nan 0.000 0.432 224 I N -2.257 118.344 120.570 0.052 0.000 3.174 224 I HA 0.471 4.640 4.170 -0.003 0.000 0.313 224 I C -1.270 174.870 176.117 0.039 0.000 1.155 224 I CA -1.155 60.176 61.300 0.053 0.000 0.977 224 I CB 2.294 40.325 38.000 0.053 0.000 1.248 224 I HN -0.240 nan 8.210 nan 0.000 0.453 225 D N 1.470 121.892 120.400 0.037 0.000 2.440 225 D HA 0.345 4.983 4.640 -0.003 0.000 0.258 225 D C 0.453 176.770 176.300 0.028 0.000 1.092 225 D CA -0.686 53.331 54.000 0.028 0.000 1.016 225 D CB 1.239 42.053 40.800 0.023 0.000 1.141 225 D HN 0.600 nan 8.370 nan 0.000 0.552 226 K N -0.404 120.008 120.400 0.021 0.000 2.059 226 K HA -0.189 4.129 4.320 -0.003 0.000 0.212 226 K C 2.048 178.661 176.600 0.023 0.000 1.050 226 K CA 2.162 58.461 56.287 0.019 0.000 0.927 226 K CB -0.367 32.139 32.500 0.010 0.000 0.714 226 K HN 0.589 nan 8.250 nan 0.000 0.447 227 S N 1.292 117.002 115.700 0.018 0.000 2.383 227 S HA -0.153 4.315 4.470 -0.003 0.000 0.227 227 S C 1.477 176.094 174.600 0.029 0.000 1.026 227 S CA 1.364 59.573 58.200 0.015 0.000 0.981 227 S CB -0.279 62.925 63.200 0.007 0.000 0.818 227 S HN 0.180 nan 8.310 nan 0.000 0.472 228 D N 2.668 123.091 120.400 0.039 0.000 2.117 228 D HA 0.003 4.641 4.640 -0.003 0.000 0.197 228 D C 2.278 178.620 176.300 0.070 0.000 0.987 228 D CA 1.440 55.474 54.000 0.056 0.000 0.829 228 D CB -0.693 40.144 40.800 0.060 0.000 0.961 228 D HN 0.568 nan 8.370 nan 0.000 0.460 229 A N 0.851 123.708 122.820 0.062 0.000 1.902 229 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 229 A C 2.572 180.210 177.584 0.089 0.000 1.181 229 A CA 1.178 53.259 52.037 0.073 0.000 0.623 229 A CB -0.757 18.277 19.000 0.056 0.000 0.818 229 A HN 0.145 nan 8.150 nan 0.000 0.443 230 V N 0.001 119.959 119.914 0.074 0.000 2.343 230 V HA -0.263 3.855 4.120 -0.003 0.000 0.247 230 V C 2.716 178.882 176.094 0.120 0.000 1.051 230 V CA 2.082 64.432 62.300 0.084 0.000 1.036 230 V CB -0.696 31.148 31.823 0.036 0.000 0.654 230 V HN 0.549 nan 8.190 nan 0.000 0.451 231 Q N -0.721 119.136 119.800 0.095 0.000 2.172 231 Q HA 0.001 4.339 4.340 -0.003 0.000 0.200 231 Q C 2.197 178.292 176.000 0.158 0.000 0.964 231 Q CA 1.426 57.304 55.803 0.125 0.000 0.855 231 Q CB -0.205 28.577 28.738 0.073 0.000 0.918 231 Q HN 0.617 nan 8.270 nan 0.000 0.444 232 I N 0.499 121.153 120.570 0.140 0.000 2.202 232 I HA -0.220 3.949 4.170 -0.003 0.000 0.242 232 I C 2.356 178.574 176.117 0.169 0.000 1.091 232 I CA 0.945 62.339 61.300 0.157 0.000 1.368 232 I CB -0.440 37.673 38.000 0.188 0.000 1.058 232 I HN 0.035 nan 8.210 nan 0.000 0.410 233 A N 0.756 123.683 122.820 0.178 0.000 1.908 233 A HA -0.284 4.034 4.320 -0.003 0.000 0.218 233 A C 2.302 180.007 177.584 0.201 0.000 1.181 233 A CA 1.643 53.793 52.037 0.189 0.000 0.627 233 A CB -1.148 17.966 19.000 0.190 0.000 0.818 233 A HN 0.461 nan 8.150 nan 0.000 0.445 234 F N -0.037 119.952 119.950 0.065 0.000 2.095 234 F HA -0.192 4.333 4.527 -0.003 0.000 0.298 234 F C 1.989 177.791 175.800 0.003 0.000 1.104 234 F CA 1.762 59.788 58.000 0.043 0.000 1.232 234 F CB -0.143 38.880 39.000 0.039 0.000 0.987 234 F HN 0.256 nan 8.300 nan 0.000 0.475 235 L N 0.649 121.885 121.223 0.023 0.000 2.012 235 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 235 L C 2.018 178.797 176.870 -0.153 0.000 1.073 235 L CA 1.861 56.623 54.840 -0.131 0.000 0.748 235 L CB -0.930 41.031 42.059 -0.165 0.000 0.891 235 L HN 0.241 nan 8.230 nan 0.000 0.431 236 L N -1.235 119.961 121.223 -0.045 0.000 2.131 236 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 236 L C 2.465 179.294 176.870 -0.068 0.000 1.092 236 L CA 1.043 55.879 54.840 -0.007 0.000 0.759 236 L CB -0.673 41.467 42.059 0.135 0.000 0.903 236 L HN 0.412 nan 8.230 nan 0.000 0.435 237 L N 0.121 121.263 121.223 -0.135 0.000 2.023 237 L HA -0.110 4.228 4.340 -0.003 0.000 0.205 237 L C 2.340 179.029 176.870 -0.303 0.000 1.073 237 L CA 2.003 56.697 54.840 -0.243 0.000 0.745 237 L CB -0.383 41.514 42.059 -0.271 0.000 0.900 237 L HN 0.149 nan 8.230 nan 0.000 0.435 238 V N -2.879 116.782 119.914 -0.421 0.000 3.235 238 V HA 0.249 4.367 4.120 -0.003 0.000 0.259 238 V C 2.350 178.296 176.094 -0.247 0.000 1.133 238 V CA 0.843 62.906 62.300 -0.396 0.000 1.128 238 V CB -1.270 30.186 31.823 -0.612 0.000 0.757 238 V HN 0.401 nan 8.190 nan 0.000 0.469 239 A N 1.359 124.054 122.820 -0.207 0.000 1.930 239 A HA 0.195 4.514 4.320 -0.003 0.000 0.217 239 A C 2.200 179.726 177.584 -0.097 0.000 1.175 239 A CA 1.868 53.821 52.037 -0.139 0.000 0.627 239 A CB -0.940 17.983 19.000 -0.128 0.000 0.815 239 A HN 0.803 nan 8.150 nan 0.000 0.443 240 G N -1.854 106.893 108.800 -0.088 0.000 3.274 240 G HA2 0.019 3.977 3.960 -0.003 0.000 0.250 240 G HA3 0.019 3.977 3.960 -0.003 0.000 0.250 240 G C 1.113 175.982 174.900 -0.052 0.000 1.024 240 G CA 0.597 45.669 45.100 -0.047 0.000 0.840 240 G HN 0.444 nan 8.290 nan 0.000 0.522 241 N N 1.389 120.034 118.700 -0.092 0.000 2.080 241 N HA -0.095 4.643 4.740 -0.003 0.000 0.189 241 N C 2.541 178.007 175.510 -0.073 0.000 1.036 241 N CA 1.291 54.285 53.050 -0.094 0.000 0.846 241 N CB 0.010 38.408 38.487 -0.148 0.000 1.015 241 N HN 0.178 nan 8.380 nan 0.000 0.423 242 A N 0.968 123.742 122.820 -0.077 0.000 1.978 242 A HA -0.084 4.234 4.320 -0.003 0.000 0.220 242 A C 2.466 180.026 177.584 -0.040 0.000 1.170 242 A CA 1.283 53.286 52.037 -0.057 0.000 0.636 242 A CB -0.728 18.238 19.000 -0.057 0.000 0.810 242 A HN 0.221 nan 8.150 nan 0.000 0.448 243 V N -0.326 119.565 119.914 -0.039 0.000 2.295 243 V HA -0.298 3.820 4.120 -0.003 0.000 0.246 243 V C 2.660 178.749 176.094 -0.008 0.000 1.049 243 V CA 1.990 64.274 62.300 -0.028 0.000 1.024 243 V CB -0.669 31.131 31.823 -0.039 0.000 0.648 243 V HN 0.509 nan 8.190 nan 0.000 0.447 244 M N -0.294 119.305 119.600 -0.002 0.000 2.080 244 M HA -0.154 4.325 4.480 -0.003 0.000 0.260 244 M C 2.268 178.570 176.300 0.004 0.000 1.068 244 M CA 1.744 57.056 55.300 0.019 0.000 1.109 244 M CB -1.085 31.520 32.600 0.009 0.000 1.342 244 M HN 0.297 nan 8.290 nan 0.000 0.405 245 V N 0.961 120.858 119.914 -0.029 0.000 2.287 245 V HA -0.293 3.825 4.120 -0.003 0.000 0.248 245 V C 2.194 178.286 176.094 -0.003 0.000 1.053 245 V CA 1.769 64.044 62.300 -0.041 0.000 1.027 245 V CB -0.989 30.802 31.823 -0.054 0.000 0.646 245 V HN 0.443 nan 8.190 nan 0.000 0.447 246 N N -0.326 118.375 118.700 0.002 0.000 2.120 246 N HA -0.126 4.612 4.740 -0.003 0.000 0.188 246 N C 1.765 177.301 175.510 0.044 0.000 1.024 246 N CA 1.399 54.456 53.050 0.012 0.000 0.852 246 N CB -0.308 38.180 38.487 0.002 0.000 1.003 246 N HN 0.307 nan 8.380 nan 0.000 0.424 247 M N 0.603 120.243 119.600 0.068 0.000 2.132 247 M HA -0.019 4.460 4.480 -0.003 0.000 0.263 247 M C 2.173 178.617 176.300 0.240 0.000 1.065 247 M CA 0.824 56.203 55.300 0.131 0.000 1.122 247 M CB -0.917 31.762 32.600 0.132 0.000 1.365 247 M HN 0.086 nan 8.290 nan 0.000 0.411 248 I N 0.168 120.870 120.570 0.220 0.000 2.142 248 I HA -0.271 3.897 4.170 -0.003 0.000 0.240 248 I C 2.628 178.947 176.117 0.335 0.000 1.078 248 I CA 1.374 62.860 61.300 0.309 0.000 1.343 248 I CB -0.671 37.374 38.000 0.075 0.000 1.046 248 I HN 0.215 nan 8.210 nan 0.000 0.405 249 A N 0.889 123.813 122.820 0.173 0.000 1.902 249 A HA -0.170 4.149 4.320 -0.003 0.000 0.217 249 A C 2.310 179.974 177.584 0.134 0.000 1.181 249 A CA 1.483 53.599 52.037 0.131 0.000 0.623 249 A CB -0.955 18.069 19.000 0.040 0.000 0.818 249 A HN 0.387 nan 8.150 nan 0.000 0.443 250 L N -0.653 120.625 121.223 0.092 0.000 2.079 250 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 250 L C 2.801 179.756 176.870 0.141 0.000 1.081 250 L CA 1.071 55.921 54.840 0.017 0.000 0.752 250 L CB -0.710 41.241 42.059 -0.181 0.000 0.896 250 L HN 0.507 nan 8.230 nan 0.000 0.433 251 G N -0.621 108.343 108.800 0.273 0.000 2.418 251 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.217 251 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.217 251 G C 1.580 176.691 174.900 0.351 0.000 1.158 251 G CA 0.860 46.124 45.100 0.272 0.000 0.771 251 G HN 0.193 nan 8.290 nan 0.000 0.545 252 V N 1.576 121.784 119.914 0.491 0.000 2.343 252 V HA -0.126 3.993 4.120 -0.003 0.000 0.247 252 V C 3.326 179.553 176.094 0.222 0.000 1.051 252 V CA 1.999 64.550 62.300 0.418 0.000 1.036 252 V CB -0.874 31.153 31.823 0.340 0.000 0.654 252 V HN 0.470 nan 8.190 nan 0.000 0.451 253 A N -0.193 122.715 122.820 0.148 0.000 1.902 253 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 253 A C 2.399 180.010 177.584 0.045 0.000 1.181 253 A CA 2.516 54.599 52.037 0.077 0.000 0.623 253 A CB -0.995 18.040 19.000 0.058 0.000 0.818 253 A HN 0.503 nan 8.150 nan 0.000 0.443 254 T N 0.375 114.960 114.554 0.053 0.000 2.788 254 T HA -0.077 4.271 4.350 -0.003 0.000 0.268 254 T C 1.781 176.424 174.700 -0.096 0.000 1.044 254 T CA 1.451 63.510 62.100 -0.069 0.000 1.139 254 T CB -0.347 68.380 68.868 -0.235 0.000 0.867 254 T HN 0.357 nan 8.240 nan 0.000 0.454 255 L N 0.632 121.841 121.223 -0.023 0.000 2.093 255 L HA -0.032 4.306 4.340 -0.003 0.000 0.208 255 L C 2.966 179.796 176.870 -0.066 0.000 1.085 255 L CA 1.068 55.865 54.840 -0.071 0.000 0.755 255 L CB -0.551 41.406 42.059 -0.169 0.000 0.904 255 L HN 0.234 nan 8.230 nan 0.000 0.435 256 A N -0.848 121.955 122.820 -0.030 0.000 1.969 256 A HA -0.193 4.126 4.320 -0.003 0.000 0.218 256 A C 2.195 179.720 177.584 -0.097 0.000 1.169 256 A CA 1.143 53.160 52.037 -0.034 0.000 0.635 256 A CB -0.296 18.708 19.000 0.006 0.000 0.810 256 A HN 0.416 nan 8.150 nan 0.000 0.445 257 Q N -0.545 119.138 119.800 -0.195 0.000 2.291 257 Q HA -0.097 4.241 4.340 -0.003 0.000 0.205 257 Q C -0.233 175.414 176.000 -0.589 0.000 0.970 257 Q CA 0.977 56.539 55.803 -0.401 0.000 0.876 257 Q CB -0.145 28.252 28.738 -0.567 0.000 0.935 257 Q HN 0.929 nan 8.270 nan 0.000 0.455 258 H N -1.035 118.011 119.070 -0.039 0.000 2.448 258 H HA 0.179 4.734 4.556 -0.003 0.000 0.237 258 H C -1.877 173.434 175.328 -0.028 0.000 1.391 258 H CA -1.768 54.265 56.048 -0.025 0.000 1.477 258 H CB 1.196 30.944 29.762 -0.022 0.000 1.520 258 H HN -0.029 nan 8.280 nan 0.000 0.502 259 P HA -0.228 nan 4.420 nan 0.000 0.216 259 P C 1.317 178.622 177.300 0.009 0.000 1.150 259 P CA 1.383 64.486 63.100 0.007 0.000 0.843 259 P CB 0.433 32.136 31.700 0.005 0.000 0.787 260 D N -1.280 119.143 120.400 0.037 0.000 2.183 260 D HA -0.137 4.501 4.640 -0.003 0.000 0.203 260 D C 1.945 178.256 176.300 0.019 0.000 0.969 260 D CA 1.034 55.048 54.000 0.023 0.000 0.842 260 D CB -0.286 40.532 40.800 0.030 0.000 0.957 260 D HN 0.168 nan 8.370 nan 0.000 0.484 261 Q N -0.616 119.212 119.800 0.048 0.000 2.172 261 Q HA -0.082 4.256 4.340 -0.003 0.000 0.200 261 Q C 2.022 177.997 176.000 -0.042 0.000 0.964 261 Q CA 0.501 56.334 55.803 0.050 0.000 0.855 261 Q CB -0.022 28.809 28.738 0.155 0.000 0.918 261 Q HN 0.284 nan 8.270 nan 0.000 0.444 262 L N 0.857 122.022 121.223 -0.097 0.000 2.017 262 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 262 L C 2.170 178.928 176.870 -0.187 0.000 1.073 262 L CA 2.137 56.833 54.840 -0.239 0.000 0.745 262 L CB -0.842 41.064 42.059 -0.255 0.000 0.894 262 L HN 0.112 nan 8.230 nan 0.000 0.432 263 A N -1.229 121.534 122.820 -0.095 0.000 1.940 263 A HA -0.267 4.051 4.320 -0.003 0.000 0.219 263 A C 2.200 179.755 177.584 -0.048 0.000 1.176 263 A CA 1.907 53.908 52.037 -0.061 0.000 0.631 263 A CB -0.566 18.418 19.000 -0.027 0.000 0.814 263 A HN 0.682 nan 8.150 nan 0.000 0.446 264 Q N -1.323 118.455 119.800 -0.037 0.000 2.079 264 Q HA -0.119 4.220 4.340 -0.003 0.000 0.200 264 Q C 2.099 178.086 176.000 -0.022 0.000 0.974 264 Q CA 1.378 57.173 55.803 -0.013 0.000 0.840 264 Q CB -0.279 28.465 28.738 0.010 0.000 0.898 264 Q HN 0.588 nan 8.270 nan 0.000 0.430 265 L N 1.220 122.404 121.223 -0.066 0.000 2.093 265 L HA -0.162 4.177 4.340 -0.003 0.000 0.208 265 L C 1.799 178.638 176.870 -0.052 0.000 1.085 265 L CA 1.787 56.582 54.840 -0.076 0.000 0.755 265 L CB -0.136 41.800 42.059 -0.204 0.000 0.904 265 L HN -0.018 nan 8.230 nan 0.000 0.435 266 K N -0.588 119.761 120.400 -0.085 0.000 2.097 266 K HA -0.056 4.263 4.320 -0.003 0.000 0.206 266 K C 2.010 178.613 176.600 0.005 0.000 1.049 266 K CA 1.246 57.519 56.287 -0.024 0.000 0.933 266 K CB -0.342 32.138 32.500 -0.034 0.000 0.717 266 K HN 0.451 nan 8.250 nan 0.000 0.442 267 A N 1.080 123.898 122.820 -0.003 0.000 2.066 267 A HA -0.066 4.252 4.320 -0.003 0.000 0.218 267 A C 0.792 178.387 177.584 0.018 0.000 1.157 267 A CA 0.893 52.936 52.037 0.009 0.000 0.670 267 A CB 0.012 19.015 19.000 0.006 0.000 0.804 267 A HN 0.232 nan 8.150 nan 0.000 0.453 268 N N -1.349 117.364 118.700 0.022 0.000 2.751 268 N HA 0.215 4.954 4.740 -0.003 0.000 0.238 268 N C -2.824 172.714 175.510 0.047 0.000 1.351 268 N CA -1.502 51.569 53.050 0.034 0.000 0.751 268 N CB 1.145 39.653 38.487 0.035 0.000 1.342 268 N HN -0.156 nan 8.380 nan 0.000 0.540 269 P HA -0.012 nan 4.420 nan 0.000 0.228 269 P C 0.861 178.214 177.300 0.088 0.000 1.151 269 P CA 0.785 63.931 63.100 0.077 0.000 0.770 269 P CB 0.353 32.096 31.700 0.072 0.000 0.786 270 S N -0.545 115.198 115.700 0.073 0.000 2.507 270 S HA 0.010 4.478 4.470 -0.003 0.000 0.235 270 S C 1.530 176.187 174.600 0.094 0.000 0.988 270 S CA 0.611 58.856 58.200 0.076 0.000 0.944 270 S CB -0.848 62.387 63.200 0.058 0.000 0.762 270 S HN 0.222 nan 8.310 nan 0.000 0.526 271 L N 0.728 122.013 121.223 0.102 0.000 2.610 271 L HA 0.076 4.414 4.340 -0.003 0.000 0.232 271 L C 2.460 179.445 176.870 0.191 0.000 1.149 271 L CA 0.312 55.230 54.840 0.130 0.000 0.872 271 L CB -0.622 41.505 42.059 0.113 0.000 0.992 271 L HN 0.283 nan 8.230 nan 0.000 0.447 272 A N 1.235 124.174 122.820 0.197 0.000 1.908 272 A HA -0.114 4.205 4.320 -0.003 0.000 0.218 272 A C -0.051 177.710 177.584 0.296 0.000 1.181 272 A CA 1.496 53.708 52.037 0.290 0.000 0.627 272 A CB -1.548 17.617 19.000 0.275 0.000 0.818 272 A HN 0.267 nan 8.150 nan 0.000 0.445 273 P HA -0.225 nan 4.420 nan 0.000 0.215 273 P C 1.628 179.009 177.300 0.135 0.000 1.153 273 P CA 1.732 64.923 63.100 0.152 0.000 0.853 273 P CB -0.204 31.554 31.700 0.096 0.000 0.788 274 Q N -1.709 118.185 119.800 0.156 0.000 2.172 274 Q HA -0.145 4.193 4.340 -0.003 0.000 0.200 274 Q C 2.053 178.174 176.000 0.202 0.000 0.964 274 Q CA 0.954 56.856 55.803 0.165 0.000 0.855 274 Q CB -1.289 27.566 28.738 0.195 0.000 0.918 274 Q HN 0.183 nan 8.270 nan 0.000 0.444 275 F N 2.204 122.226 119.950 0.120 0.000 2.102 275 F HA -0.164 4.362 4.527 -0.003 0.000 0.298 275 F C 1.974 177.858 175.800 0.140 0.000 1.105 275 F CA 1.268 59.345 58.000 0.129 0.000 1.239 275 F CB -0.239 38.825 39.000 0.107 0.000 0.991 275 F HN -0.122 nan 8.300 nan 0.000 0.474 276 V N 0.642 120.599 119.914 0.073 0.000 2.343 276 V HA -0.244 3.874 4.120 -0.003 0.000 0.247 276 V C 2.481 178.567 176.094 -0.013 0.000 1.051 276 V CA 2.041 64.352 62.300 0.019 0.000 1.036 276 V CB -0.660 31.294 31.823 0.218 0.000 0.654 276 V HN 0.292 nan 8.190 nan 0.000 0.451 277 E N 0.039 120.230 120.200 -0.014 0.000 2.058 277 E HA -0.268 4.081 4.350 -0.003 0.000 0.194 277 E C 2.228 178.860 176.600 0.055 0.000 0.997 277 E CA 1.730 58.069 56.400 -0.102 0.000 0.801 277 E CB -0.225 29.250 29.700 -0.376 0.000 0.746 277 E HN 0.682 nan 8.360 nan 0.000 0.450 278 E N 0.745 121.011 120.200 0.110 0.000 2.077 278 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 278 E C 2.068 178.607 176.600 -0.102 0.000 0.989 278 E CA 0.552 56.916 56.400 -0.060 0.000 0.800 278 E CB -0.352 28.992 29.700 -0.593 0.000 0.746 278 E HN 0.120 nan 8.360 nan 0.000 0.452 279 L N -0.012 121.149 121.223 -0.103 0.000 2.042 279 L HA -0.169 4.170 4.340 -0.003 0.000 0.210 279 L C 2.093 179.040 176.870 0.128 0.000 1.076 279 L CA 1.802 56.681 54.840 0.064 0.000 0.749 279 L CB -0.645 41.257 42.059 -0.261 0.000 0.893 279 L HN 0.320 nan 8.230 nan 0.000 0.432 280 C N -0.826 118.520 119.300 0.076 0.000 2.448 280 C HA -0.023 4.436 4.460 -0.003 0.000 0.280 280 C C 2.820 177.834 174.990 0.040 0.000 1.398 280 C CA 0.642 59.694 59.018 0.057 0.000 1.774 280 C CB -1.174 26.637 27.740 0.120 0.000 1.888 280 C HN 0.547 nan 8.230 nan 0.000 0.519 281 R N -0.423 120.116 120.500 0.065 0.000 2.055 281 R HA -0.089 4.249 4.340 -0.003 0.000 0.226 281 R C 2.267 178.564 176.300 -0.005 0.000 1.135 281 R CA 1.319 57.417 56.100 -0.003 0.000 0.959 281 R CB -0.534 29.742 30.300 -0.040 0.000 0.854 281 R HN 0.563 nan 8.270 nan 0.000 0.431 282 Y N 0.341 120.584 120.300 -0.095 0.000 2.200 282 Y HA -0.094 4.455 4.550 -0.003 0.000 0.290 282 Y C 0.407 176.205 175.900 -0.170 0.000 1.137 282 Y CA 1.280 59.300 58.100 -0.134 0.000 1.163 282 Y CB 0.272 38.699 38.460 -0.055 0.000 0.988 282 Y HN 0.103 nan 8.280 nan 0.000 0.518 283 H N 0.681 119.881 119.070 0.217 0.000 2.700 283 H HA 0.271 4.826 4.556 -0.003 0.000 0.269 283 H C -0.554 174.790 175.328 0.026 0.000 1.222 283 H CA -0.322 55.791 56.048 0.108 0.000 1.254 283 H CB 0.387 30.256 29.762 0.177 0.000 1.413 283 H HN 0.019 nan 8.280 nan 0.000 0.507 284 T N 2.867 117.478 114.554 0.094 0.000 3.414 284 T HA 0.186 4.535 4.350 -0.003 0.000 0.304 284 T C 1.466 176.176 174.700 0.018 0.000 1.241 284 T CA -0.209 61.900 62.100 0.013 0.000 1.076 284 T CB 0.186 69.047 68.868 -0.012 0.000 1.134 284 T HN 0.593 nan 8.240 nan 0.000 0.759 285 A N 2.164 124.985 122.820 0.002 0.000 2.168 285 A HA 0.169 4.487 4.320 -0.003 0.000 0.215 285 A C 1.528 179.097 177.584 -0.025 0.000 1.152 285 A CA 0.207 52.245 52.037 0.000 0.000 0.716 285 A CB 0.187 19.185 19.000 -0.002 0.000 0.794 285 A HN 0.549 nan 8.150 nan 0.000 0.465 286 S N -0.726 114.942 115.700 -0.053 0.000 2.622 286 S HA 0.579 5.048 4.470 -0.003 0.000 0.283 286 S C 0.326 174.912 174.600 -0.024 0.000 1.197 286 S CA 0.068 58.243 58.200 -0.042 0.000 1.146 286 S CB 0.766 63.928 63.200 -0.062 0.000 1.007 286 S HN 0.609 nan 8.310 nan 0.000 0.478 287 A N 4.399 127.224 122.820 0.010 0.000 2.431 287 A HA 0.468 4.786 4.320 -0.003 0.000 0.239 287 A C 0.697 178.317 177.584 0.060 0.000 1.230 287 A CA -0.045 52.012 52.037 0.033 0.000 0.928 287 A CB 0.066 19.113 19.000 0.077 0.000 1.006 287 A HN 0.721 nan 8.150 nan 0.000 0.520 288 L N -1.271 119.983 121.223 0.051 0.000 3.168 288 L HA 0.339 4.678 4.340 -0.003 0.000 0.277 288 L C 1.607 178.508 176.870 0.051 0.000 1.245 288 L CA 0.451 55.338 54.840 0.078 0.000 1.035 288 L CB 0.713 42.817 42.059 0.075 0.000 1.399 288 L HN 0.272 nan 8.230 nan 0.000 0.580 289 A N 0.005 122.842 122.820 0.029 0.000 2.220 289 A HA 0.337 4.655 4.320 -0.003 0.000 0.211 289 A C 1.076 178.667 177.584 0.012 0.000 1.176 289 A CA 0.175 52.226 52.037 0.023 0.000 0.834 289 A CB 0.015 19.023 19.000 0.013 0.000 0.868 289 A HN 0.320 nan 8.150 nan 0.000 0.488 290 I N 1.499 122.070 120.570 0.002 0.000 2.257 290 I HA 0.190 4.358 4.170 -0.003 0.000 0.290 290 I C -0.576 175.518 176.117 -0.038 0.000 1.137 290 I CA 0.082 61.373 61.300 -0.015 0.000 1.255 290 I CB 0.049 38.043 38.000 -0.010 0.000 1.485 290 I HN 0.090 nan 8.210 nan 0.000 0.534 291 K N 5.669 126.046 120.400 -0.039 0.000 2.371 291 K HA 0.731 5.049 4.320 -0.003 0.000 0.251 291 K C -0.582 175.969 176.600 -0.082 0.000 0.934 291 K CA -1.070 55.144 56.287 -0.121 0.000 0.798 291 K CB 2.734 35.119 32.500 -0.192 0.000 1.204 291 K HN 0.278 nan 8.250 nan 0.000 0.427 292 R N 0.347 120.750 120.500 -0.161 0.000 2.781 292 R HA 0.424 4.762 4.340 -0.003 0.000 0.269 292 R C -0.736 175.525 176.300 -0.065 0.000 1.025 292 R CA -0.783 55.302 56.100 -0.025 0.000 0.914 292 R CB 1.791 32.085 30.300 -0.011 0.000 1.236 292 R HN 0.893 nan 8.270 nan 0.000 0.465 293 T N -2.366 112.244 114.554 0.093 0.000 2.885 293 T HA 0.743 5.091 4.350 -0.003 0.000 0.285 293 T C -0.146 174.594 174.700 0.068 0.000 1.019 293 T CA -0.803 61.346 62.100 0.081 0.000 1.010 293 T CB 1.946 70.900 68.868 0.143 0.000 1.022 293 T HN 0.594 nan 8.240 nan 0.000 0.466 294 A N 2.311 125.168 122.820 0.062 0.000 2.409 294 A HA 0.380 4.698 4.320 -0.003 0.000 0.267 294 A C 1.209 178.823 177.584 0.051 0.000 1.127 294 A CA -0.652 51.414 52.037 0.049 0.000 0.795 294 A CB 0.104 19.133 19.000 0.048 0.000 1.061 294 A HN 0.972 nan 8.150 nan 0.000 0.502 295 K N 0.970 121.394 120.400 0.041 0.000 2.296 295 K HA -0.020 4.298 4.320 -0.003 0.000 0.200 295 K C 0.425 177.045 176.600 0.034 0.000 1.048 295 K CA 1.462 57.772 56.287 0.039 0.000 0.966 295 K CB 0.121 32.640 32.500 0.032 0.000 0.754 295 K HN 0.951 nan 8.250 nan 0.000 0.466 296 E N 0.016 120.235 120.200 0.032 0.000 2.445 296 E HA 0.188 4.536 4.350 -0.003 0.000 0.279 296 E C -1.625 174.992 176.600 0.028 0.000 1.018 296 E CA -1.037 55.380 56.400 0.029 0.000 0.816 296 E CB 0.729 30.444 29.700 0.025 0.000 1.356 296 E HN -0.237 nan 8.360 nan 0.000 0.462 297 D N 0.663 121.076 120.400 0.022 0.000 2.472 297 D HA 0.276 4.914 4.640 -0.003 0.000 0.237 297 D C -0.314 175.993 176.300 0.012 0.000 1.141 297 D CA 0.431 54.438 54.000 0.012 0.000 0.875 297 D CB 1.269 42.072 40.800 0.005 0.000 1.192 297 D HN 0.459 nan 8.370 nan 0.000 0.450 298 V N -0.761 119.150 119.914 -0.005 0.000 2.777 298 V HA 0.489 4.608 4.120 -0.003 0.000 0.306 298 V C -0.467 175.589 176.094 -0.063 0.000 1.112 298 V CA -1.035 61.278 62.300 0.020 0.000 0.917 298 V CB 1.566 33.451 31.823 0.104 0.000 1.018 298 V HN 0.360 nan 8.190 nan 0.000 0.426 299 M N 5.391 124.940 119.600 -0.086 0.000 2.233 299 M HA 0.643 5.121 4.480 -0.003 0.000 0.355 299 M C -0.777 175.356 176.300 -0.278 0.000 1.191 299 M CA -0.121 55.073 55.300 -0.177 0.000 1.101 299 M CB 1.499 34.010 32.600 -0.148 0.000 1.592 299 M HN 0.626 nan 8.290 nan 0.000 0.461 300 I N 2.901 123.287 120.570 -0.307 0.000 2.476 300 I HA 0.465 4.633 4.170 -0.003 0.000 0.281 300 I C 0.674 176.628 176.117 -0.272 0.000 1.040 300 I CA -0.463 60.630 61.300 -0.344 0.000 1.094 300 I CB 1.208 39.056 38.000 -0.253 0.000 1.219 300 I HN 0.995 nan 8.210 nan 0.000 0.450 301 G N 6.073 114.721 108.800 -0.253 0.000 2.583 301 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.292 301 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.292 301 G C 0.357 175.167 174.900 -0.151 0.000 1.203 301 G CA 0.743 45.741 45.100 -0.170 0.000 0.987 301 G HN 0.866 nan 8.290 nan 0.000 0.554 302 D N 0.922 121.253 120.400 -0.115 0.000 2.336 302 D HA 0.268 4.906 4.640 -0.003 0.000 0.228 302 D C 0.493 176.727 176.300 -0.111 0.000 1.120 302 D CA 0.391 54.336 54.000 -0.092 0.000 0.839 302 D CB 0.217 40.986 40.800 -0.051 0.000 0.932 302 D HN 0.352 nan 8.370 nan 0.000 0.509 303 K N 0.492 120.776 120.400 -0.194 0.000 2.259 303 K HA 0.414 4.732 4.320 -0.003 0.000 0.252 303 K C -0.888 175.499 176.600 -0.355 0.000 0.936 303 K CA -1.143 54.963 56.287 -0.302 0.000 0.810 303 K CB 2.564 34.726 32.500 -0.563 0.000 1.143 303 K HN 0.063 nan 8.250 nan 0.000 0.427 304 L N 2.521 123.559 121.223 -0.308 0.000 2.257 304 L HA 0.286 4.625 4.340 -0.003 0.000 0.290 304 L C -0.996 175.651 176.870 -0.371 0.000 1.044 304 L CA -0.524 54.163 54.840 -0.253 0.000 0.810 304 L CB 1.254 43.250 42.059 -0.104 0.000 1.193 304 L HN 0.284 nan 8.230 nan 0.000 0.425 305 V N 6.521 126.195 119.914 -0.400 0.000 2.364 305 V HA 0.461 4.579 4.120 -0.003 0.000 0.272 305 V C 0.637 176.692 176.094 -0.065 0.000 1.036 305 V CA -0.596 61.489 62.300 -0.359 0.000 0.880 305 V CB 0.859 32.429 31.823 -0.422 0.000 0.991 305 V HN 0.712 nan 8.190 nan 0.000 0.460 306 R N 2.812 123.353 120.500 0.068 0.000 2.528 306 R HA 0.633 4.971 4.340 -0.003 0.000 0.271 306 R C 0.496 176.840 176.300 0.073 0.000 1.056 306 R CA -0.359 55.783 56.100 0.069 0.000 1.117 306 R CB 0.974 31.333 30.300 0.097 0.000 1.085 306 R HN 0.842 nan 8.270 nan 0.000 0.530 307 A N 2.532 125.384 122.820 0.053 0.000 2.584 307 A HA -0.090 4.228 4.320 -0.003 0.000 0.239 307 A C 0.291 177.913 177.584 0.064 0.000 1.043 307 A CA 0.283 52.352 52.037 0.053 0.000 0.756 307 A CB -0.100 18.925 19.000 0.041 0.000 0.963 307 A HN 1.001 nan 8.150 nan 0.000 0.511 308 N N -0.059 118.681 118.700 0.067 0.000 2.850 308 N HA -0.133 4.605 4.740 -0.003 0.000 0.249 308 N C -0.376 175.182 175.510 0.079 0.000 1.060 308 N CA 1.585 54.677 53.050 0.070 0.000 0.825 308 N CB -1.196 37.325 38.487 0.057 0.000 1.132 308 N HN 0.917 nan 8.380 nan 0.000 0.564 309 E N 0.374 120.637 120.200 0.106 0.000 2.231 309 E HA 0.529 4.877 4.350 -0.003 0.000 0.277 309 E C 0.881 177.556 176.600 0.124 0.000 0.999 309 E CA -0.441 56.043 56.400 0.140 0.000 0.827 309 E CB 1.133 31.002 29.700 0.282 0.000 1.101 309 E HN 0.261 nan 8.360 nan 0.000 0.393 310 G N 1.875 110.717 108.800 0.070 0.000 2.476 310 G HA2 0.548 4.507 3.960 -0.003 0.000 0.286 310 G HA3 0.548 4.507 3.960 -0.003 0.000 0.286 310 G C -0.431 174.499 174.900 0.050 0.000 1.177 310 G CA -0.395 44.697 45.100 -0.014 0.000 0.870 310 G HN 0.399 nan 8.290 nan 0.000 0.528 311 I N 0.310 120.858 120.570 -0.037 0.000 2.569 311 I HA 0.343 4.511 4.170 -0.003 0.000 0.290 311 I C -0.883 175.169 176.117 -0.108 0.000 1.088 311 I CA -0.553 60.745 61.300 -0.003 0.000 1.047 311 I CB 2.477 40.493 38.000 0.028 0.000 1.237 311 I HN 0.209 nan 8.210 nan 0.000 0.421 312 I N 5.132 125.630 120.570 -0.119 0.000 2.382 312 I HA 0.574 4.742 4.170 -0.003 0.000 0.286 312 I C 0.044 176.088 176.117 -0.123 0.000 1.002 312 I CA -0.418 60.790 61.300 -0.153 0.000 1.135 312 I CB 1.898 39.739 38.000 -0.265 0.000 1.288 312 I HN 0.626 nan 8.210 nan 0.000 0.448 313 A N 4.318 127.087 122.820 -0.085 0.000 2.273 313 A HA 0.490 4.809 4.320 -0.003 0.000 0.320 313 A C 0.054 177.579 177.584 -0.098 0.000 1.358 313 A CA -0.390 51.599 52.037 -0.080 0.000 0.910 313 A CB 0.833 19.800 19.000 -0.054 0.000 1.159 313 A HN 0.605 nan 8.150 nan 0.000 0.526 314 S N 2.584 118.190 115.700 -0.157 0.000 2.423 314 S HA 0.050 4.518 4.470 -0.003 0.000 0.302 314 S C 1.464 175.939 174.600 -0.208 0.000 1.143 314 S CA -0.389 57.676 58.200 -0.224 0.000 1.080 314 S CB -0.268 62.596 63.200 -0.561 0.000 1.081 314 S HN 0.804 nan 8.310 nan 0.000 0.522 315 N N 5.111 123.738 118.700 -0.121 0.000 2.309 315 N HA -0.220 4.518 4.740 -0.003 0.000 0.182 315 N C 1.537 176.994 175.510 -0.088 0.000 1.018 315 N CA 1.080 54.077 53.050 -0.090 0.000 0.876 315 N CB -0.498 37.963 38.487 -0.043 0.000 0.972 315 N HN 0.812 nan 8.380 nan 0.000 0.434 316 Q N 0.603 120.334 119.800 -0.116 0.000 2.020 316 Q HA -0.133 4.205 4.340 -0.003 0.000 0.202 316 Q C 2.046 177.958 176.000 -0.147 0.000 0.982 316 Q CA 1.971 57.719 55.803 -0.092 0.000 0.838 316 Q CB -0.195 28.539 28.738 -0.007 0.000 0.899 316 Q HN 0.393 nan 8.270 nan 0.000 0.423 317 S N -0.467 115.005 115.700 -0.379 0.000 2.368 317 S HA -0.135 4.333 4.470 -0.003 0.000 0.225 317 S C 1.969 176.514 174.600 -0.092 0.000 1.030 317 S CA 1.200 59.203 58.200 -0.327 0.000 0.999 317 S CB -0.432 62.358 63.200 -0.684 0.000 0.844 317 S HN 0.555 nan 8.310 nan 0.000 0.459 318 A N 1.917 124.693 122.820 -0.073 0.000 1.940 318 A HA -0.098 4.220 4.320 -0.003 0.000 0.219 318 A C 1.908 179.656 177.584 0.273 0.000 1.176 318 A CA 1.761 53.848 52.037 0.085 0.000 0.631 318 A CB -0.813 18.181 19.000 -0.010 0.000 0.814 318 A HN 0.611 nan 8.150 nan 0.000 0.446 319 N N -0.529 118.263 118.700 0.154 0.000 2.550 319 N HA -0.038 4.700 4.740 -0.003 0.000 0.186 319 N C 0.884 176.418 175.510 0.041 0.000 1.110 319 N CA 0.519 53.626 53.050 0.095 0.000 0.912 319 N CB -0.036 38.427 38.487 -0.041 0.000 0.968 319 N HN 0.291 nan 8.380 nan 0.000 0.448 320 R N 0.228 120.783 120.500 0.092 0.000 2.509 320 R HA 0.130 4.469 4.340 -0.003 0.000 0.300 320 R C -0.432 175.951 176.300 0.139 0.000 0.985 320 R CA -0.290 55.858 56.100 0.079 0.000 1.092 320 R CB -0.239 30.076 30.300 0.024 0.000 1.237 320 R HN 0.061 nan 8.270 nan 0.000 0.546 321 D N 2.743 123.269 120.400 0.210 0.000 2.344 321 D HA -0.039 4.599 4.640 -0.003 0.000 0.253 321 D C 1.302 177.651 176.300 0.081 0.000 1.255 321 D CA 0.096 54.172 54.000 0.127 0.000 0.894 321 D CB 1.023 41.894 40.800 0.118 0.000 1.067 321 D HN 0.136 nan 8.370 nan 0.000 0.492 322 E N 3.382 123.609 120.200 0.045 0.000 2.209 322 E HA -0.260 4.088 4.350 -0.003 0.000 0.196 322 E C 1.187 177.763 176.600 -0.039 0.000 0.993 322 E CA 0.905 57.313 56.400 0.014 0.000 0.819 322 E CB -0.196 29.511 29.700 0.012 0.000 0.745 322 E HN 0.716 nan 8.360 nan 0.000 0.477 323 E N 0.639 120.804 120.200 -0.058 0.000 2.347 323 E HA -0.064 4.284 4.350 -0.003 0.000 0.196 323 E C 1.603 178.091 176.600 -0.185 0.000 1.008 323 E CA 0.734 57.076 56.400 -0.097 0.000 0.852 323 E CB 0.399 30.053 29.700 -0.076 0.000 0.783 323 E HN 0.184 nan 8.360 nan 0.000 0.505 324 V N -0.289 119.451 119.914 -0.289 0.000 2.806 324 V HA 0.092 4.210 4.120 -0.003 0.000 0.239 324 V C 0.024 175.697 176.094 -0.700 0.000 1.113 324 V CA 0.402 62.341 62.300 -0.601 0.000 1.137 324 V CB 0.199 31.432 31.823 -0.984 0.000 0.865 324 V HN 0.073 nan 8.190 nan 0.000 0.482 325 F N 1.510 121.389 119.950 -0.119 0.000 2.332 325 F HA 0.455 4.981 4.527 -0.002 0.000 0.368 325 F C 0.375 176.098 175.800 -0.129 0.000 1.110 325 F CA -1.105 56.809 58.000 -0.143 0.000 1.087 325 F CB 0.540 39.457 39.000 -0.139 0.000 1.235 325 F HN 0.021 nan 8.300 nan 0.000 0.470 326 E N 3.939 124.132 120.200 -0.011 0.000 2.414 326 E HA -0.025 4.323 4.350 -0.003 0.000 0.263 326 E C 0.039 176.621 176.600 -0.031 0.000 1.000 326 E CA -0.002 56.377 56.400 -0.036 0.000 0.914 326 E CB 0.280 29.942 29.700 -0.063 0.000 0.948 326 E HN 0.637 nan 8.360 nan 0.000 0.444 327 N N 3.855 122.543 118.700 -0.020 0.000 2.696 327 N HA -0.136 4.602 4.740 -0.003 0.000 0.256 327 N C -2.106 173.399 175.510 -0.009 0.000 1.031 327 N CA 0.743 53.782 53.050 -0.018 0.000 0.730 327 N CB -0.782 37.682 38.487 -0.039 0.000 0.894 327 N HN 0.541 nan 8.380 nan 0.000 0.544 328 P HA -0.071 nan 4.420 nan 0.000 0.223 328 P C 0.411 177.734 177.300 0.038 0.000 1.151 328 P CA 1.044 64.164 63.100 0.033 0.000 0.787 328 P CB 0.318 32.063 31.700 0.076 0.000 0.788 329 D N -0.330 120.102 120.400 0.054 0.000 2.328 329 D HA 0.031 4.669 4.640 -0.003 0.000 0.221 329 D C 0.554 176.984 176.300 0.217 0.000 1.072 329 D CA 0.269 54.332 54.000 0.104 0.000 0.850 329 D CB 0.162 40.998 40.800 0.060 0.000 0.922 329 D HN 0.357 nan 8.370 nan 0.000 0.516 330 E N 0.574 120.843 120.200 0.115 0.000 2.200 330 E HA 0.112 4.461 4.350 -0.003 0.000 0.283 330 E C -0.897 175.670 176.600 -0.056 0.000 1.015 330 E CA -0.586 55.834 56.400 0.032 0.000 0.819 330 E CB 0.763 30.432 29.700 -0.053 0.000 1.081 330 E HN -0.118 nan 8.360 nan 0.000 0.397 331 F N 5.352 125.063 119.950 -0.398 0.000 2.444 331 F HA 0.243 4.768 4.527 -0.003 0.000 0.360 331 F C -0.395 175.146 175.800 -0.431 0.000 1.106 331 F CA -0.270 57.331 58.000 -0.664 0.000 1.170 331 F CB 0.428 38.777 39.000 -1.084 0.000 1.113 331 F HN 0.346 nan 8.300 nan 0.000 0.521 332 N N 6.872 125.134 118.700 -0.730 0.000 2.549 332 N HA 0.130 4.868 4.740 -0.003 0.000 0.281 332 N C 0.318 175.553 175.510 -0.459 0.000 1.084 332 N CA -0.639 52.153 53.050 -0.431 0.000 0.862 332 N CB 1.149 39.455 38.487 -0.301 0.000 1.333 332 N HN 0.790 nan 8.380 nan 0.000 0.523 333 M N 1.591 121.045 119.600 -0.244 0.000 2.460 333 M HA 0.111 4.589 4.480 -0.003 0.000 0.263 333 M C -0.525 175.780 176.300 0.009 0.000 1.071 333 M CA 1.406 56.666 55.300 -0.066 0.000 1.096 333 M CB -0.252 32.493 32.600 0.241 0.000 1.408 333 M HN 0.281 nan 8.290 nan 0.000 0.463 334 N N 1.044 119.720 118.700 -0.039 0.000 2.295 334 N HA 0.150 4.888 4.740 -0.003 0.000 0.221 334 N C -0.179 175.282 175.510 -0.081 0.000 1.129 334 N CA -0.349 52.695 53.050 -0.010 0.000 0.836 334 N CB 0.122 38.605 38.487 -0.007 0.000 1.040 334 N HN 0.332 nan 8.380 nan 0.000 0.494 335 R N 2.239 122.616 120.500 -0.205 0.000 2.566 335 R HA -0.090 4.249 4.340 -0.003 0.000 0.273 335 R C 0.029 176.111 176.300 -0.362 0.000 0.981 335 R CA 0.399 56.241 56.100 -0.431 0.000 1.091 335 R CB 0.430 30.190 30.300 -0.901 0.000 0.924 335 R HN 0.059 nan 8.270 nan 0.000 0.411 336 K N 5.202 125.432 120.400 -0.283 0.000 2.284 336 K HA 0.053 4.371 4.320 -0.003 0.000 0.287 336 K C -1.126 175.377 176.600 -0.162 0.000 1.081 336 K CA -0.393 55.821 56.287 -0.122 0.000 0.910 336 K CB 0.472 32.932 32.500 -0.066 0.000 1.088 336 K HN 0.417 nan 8.250 nan 0.000 0.478 337 W N 5.783 127.107 121.300 0.040 0.000 2.272 337 W HA 0.214 4.873 4.660 -0.003 0.000 0.318 337 W C -1.408 175.138 176.519 0.045 0.000 1.255 337 W CA -1.241 56.152 57.345 0.080 0.000 1.200 337 W CB 0.394 29.906 29.460 0.086 0.000 1.170 337 W HN 0.539 nan 8.180 nan 0.000 0.549 338 P HA 0.254 nan 4.420 nan 0.000 0.282 338 P C -1.872 175.490 177.300 0.104 0.000 1.287 338 P CA -1.001 62.139 63.100 0.067 0.000 0.792 338 P CB 0.665 32.291 31.700 -0.124 0.000 1.163 339 P HA -0.041 nan 4.420 nan 0.000 0.221 339 P C 0.122 177.464 177.300 0.069 0.000 1.150 339 P CA 1.119 64.252 63.100 0.056 0.000 0.800 339 P CB 0.137 31.854 31.700 0.028 0.000 0.787 340 Q N 1.188 120.985 119.800 -0.005 0.000 2.313 340 Q HA 0.154 4.492 4.340 -0.003 0.000 0.266 340 Q C -0.165 175.931 176.000 0.160 0.000 0.989 340 Q CA 0.273 56.072 55.803 -0.006 0.000 0.890 340 Q CB -0.290 28.244 28.738 -0.341 0.000 1.200 340 Q HN 0.065 nan 8.270 nan 0.000 0.396 341 D N 4.425 125.005 120.400 0.300 0.000 2.424 341 D HA 0.078 4.717 4.640 -0.003 0.000 0.244 341 D C -2.125 174.501 176.300 0.543 0.000 1.134 341 D CA -1.294 52.932 54.000 0.376 0.000 0.881 341 D CB 0.302 41.358 40.800 0.427 0.000 1.191 341 D HN 0.306 nan 8.370 nan 0.000 0.445 342 P HA 0.044 nan 4.420 nan 0.000 0.269 342 P C 0.082 177.582 177.300 0.333 0.000 1.215 342 P CA -0.086 63.295 63.100 0.468 0.000 0.780 342 P CB 0.834 32.679 31.700 0.243 0.000 0.898 343 L N 1.361 122.734 121.223 0.249 0.000 3.017 343 L HA 0.232 4.570 4.340 -0.003 0.000 0.255 343 L C 2.233 179.161 176.870 0.097 0.000 1.247 343 L CA -0.004 54.938 54.840 0.169 0.000 1.038 343 L CB -0.296 41.786 42.059 0.039 0.000 1.380 343 L HN 0.486 nan 8.230 nan 0.000 0.548 344 G N 0.326 109.166 108.800 0.067 0.000 2.462 344 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.220 344 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.220 344 G C 0.972 175.673 174.900 -0.331 0.000 1.121 344 G CA 0.709 45.718 45.100 -0.152 0.000 0.758 344 G HN 0.340 nan 8.290 nan 0.000 0.559 345 F N 0.978 120.959 119.950 0.052 0.000 2.647 345 F HA 0.433 4.958 4.527 -0.003 0.000 0.300 345 F C 1.642 177.480 175.800 0.063 0.000 1.106 345 F CA 0.099 58.121 58.000 0.037 0.000 1.313 345 F CB 0.470 39.473 39.000 0.004 0.000 1.007 345 F HN 0.382 nan 8.300 nan 0.000 0.536 346 G N 1.031 109.945 108.800 0.191 0.000 2.593 346 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.237 346 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.237 346 G C -1.046 174.045 174.900 0.319 0.000 1.312 346 G CA -0.318 44.898 45.100 0.193 0.000 0.896 346 G HN 0.191 nan 8.290 nan 0.000 0.574 347 F N -0.360 119.627 119.950 0.063 0.000 2.744 347 F HA 0.611 5.136 4.527 -0.002 0.000 0.311 347 F C 0.738 176.569 175.800 0.052 0.000 1.144 347 F CA 1.579 59.609 58.000 0.049 0.000 0.938 347 F CB 1.232 40.239 39.000 0.013 0.000 1.292 347 F HN 2.517 nan 8.300 nan 0.000 0.444 348 G N 3.606 112.140 108.800 -0.442 0.000 2.642 348 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.231 348 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.231 348 G C 0.092 174.928 174.900 -0.106 0.000 1.338 348 G CA 0.101 45.064 45.100 -0.228 0.000 0.883 348 G HN 0.687 nan 8.290 nan 0.000 0.570 349 D N -0.379 119.998 120.400 -0.039 0.000 2.219 349 D HA -0.031 4.607 4.640 -0.003 0.000 0.205 349 D C 1.832 178.148 176.300 0.026 0.000 0.970 349 D CA 1.304 55.294 54.000 -0.017 0.000 0.851 349 D CB -0.184 40.606 40.800 -0.016 0.000 0.943 349 D HN 0.530 nan 8.370 nan 0.000 0.488 350 H N 0.138 119.221 119.070 0.023 0.000 2.539 350 H HA 0.084 4.638 4.556 -0.003 0.000 0.267 350 H C 0.703 176.087 175.328 0.093 0.000 0.982 350 H CA -0.113 55.970 56.048 0.057 0.000 1.146 350 H CB 0.392 30.124 29.762 -0.050 0.000 1.382 350 H HN 0.055 nan 8.280 nan 0.000 0.577 351 R N 1.187 121.773 120.500 0.143 0.000 2.566 351 R HA -0.083 4.256 4.340 -0.003 0.000 0.273 351 R C -0.013 176.347 176.300 0.099 0.000 0.981 351 R CA -0.022 56.146 56.100 0.113 0.000 1.091 351 R CB 0.122 30.441 30.300 0.031 0.000 0.924 351 R HN 0.229 nan 8.270 nan 0.000 0.411 352 C N 6.452 125.832 119.300 0.134 0.000 2.155 352 C HA -0.095 4.364 4.460 -0.003 0.000 0.396 352 C C 2.253 177.230 174.990 -0.022 0.000 1.545 352 C CA 0.026 59.111 59.018 0.111 0.000 1.442 352 C CB -1.533 26.365 27.740 0.262 0.000 2.553 352 C HN 0.973 nan 8.230 nan 0.000 0.598 353 I N 5.007 125.548 120.570 -0.049 0.000 2.423 353 I HA -0.118 4.050 4.170 -0.003 0.000 0.254 353 I C 2.016 177.963 176.117 -0.283 0.000 1.151 353 I CA 1.971 63.166 61.300 -0.177 0.000 1.421 353 I CB 0.090 37.937 38.000 -0.255 0.000 1.079 353 I HN 0.877 nan 8.210 nan 0.000 0.431 354 A N -0.329 122.334 122.820 -0.262 0.000 2.460 354 A HA 0.020 4.339 4.320 -0.003 0.000 0.258 354 A C 1.867 179.375 177.584 -0.127 0.000 1.300 354 A CA 0.037 51.984 52.037 -0.150 0.000 0.913 354 A CB -0.427 18.513 19.000 -0.101 0.000 1.031 354 A HN 0.548 nan 8.150 nan 0.000 0.512 355 E N 0.218 120.199 120.200 -0.365 0.000 2.070 355 E HA -0.304 4.044 4.350 -0.003 0.000 0.197 355 E C 1.404 177.607 176.600 -0.661 0.000 1.004 355 E CA 2.117 58.006 56.400 -0.852 0.000 0.805 355 E CB -0.251 28.854 29.700 -0.992 0.000 0.744 355 E HN 0.861 nan 8.360 nan 0.000 0.451 356 H N -0.349 118.608 119.070 -0.190 0.000 2.357 356 H HA -0.102 4.453 4.556 -0.003 0.000 0.301 356 H C 2.063 177.382 175.328 -0.016 0.000 1.082 356 H CA 1.095 57.084 56.048 -0.098 0.000 1.342 356 H CB -0.085 29.658 29.762 -0.033 0.000 1.389 356 H HN 0.173 nan 8.280 nan 0.000 0.511 357 L N 1.074 122.390 121.223 0.155 0.000 2.017 357 L HA -0.097 4.242 4.340 -0.003 0.000 0.208 357 L C 2.425 179.370 176.870 0.125 0.000 1.073 357 L CA 1.765 56.707 54.840 0.169 0.000 0.745 357 L CB -0.928 41.301 42.059 0.283 0.000 0.894 357 L HN 0.265 nan 8.230 nan 0.000 0.432 358 A N -0.507 122.374 122.820 0.102 0.000 1.883 358 A HA -0.256 4.062 4.320 -0.003 0.000 0.217 358 A C 2.348 180.026 177.584 0.158 0.000 1.186 358 A CA 2.128 54.261 52.037 0.160 0.000 0.624 358 A CB -0.591 18.595 19.000 0.310 0.000 0.822 358 A HN 0.520 nan 8.150 nan 0.000 0.444 359 K N -0.460 119.980 120.400 0.067 0.000 2.097 359 K HA -0.065 4.253 4.320 -0.003 0.000 0.206 359 K C 2.273 178.946 176.600 0.123 0.000 1.049 359 K CA 1.045 57.393 56.287 0.102 0.000 0.933 359 K CB -0.302 32.198 32.500 0.000 0.000 0.717 359 K HN 0.467 nan 8.250 nan 0.000 0.442 360 A N 1.667 124.548 122.820 0.100 0.000 1.898 360 A HA -0.193 4.126 4.320 -0.003 0.000 0.216 360 A C 1.894 179.536 177.584 0.097 0.000 1.181 360 A CA 1.361 53.456 52.037 0.098 0.000 0.620 360 A CB -0.313 18.740 19.000 0.088 0.000 0.819 360 A HN 0.279 nan 8.150 nan 0.000 0.442 361 E N -0.100 120.157 120.200 0.095 0.000 2.051 361 E HA -0.175 4.174 4.350 -0.003 0.000 0.192 361 E C 1.978 178.632 176.600 0.090 0.000 0.991 361 E CA 1.320 57.757 56.400 0.062 0.000 0.799 361 E CB -0.332 29.397 29.700 0.049 0.000 0.748 361 E HN 0.622 nan 8.360 nan 0.000 0.449 362 L N 0.598 121.926 121.223 0.175 0.000 2.046 362 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 362 L C 2.607 179.699 176.870 0.370 0.000 1.077 362 L CA 1.159 56.185 54.840 0.310 0.000 0.747 362 L CB -0.513 41.781 42.059 0.393 0.000 0.896 362 L HN 0.157 nan 8.230 nan 0.000 0.432 363 T N -1.255 113.466 114.554 0.279 0.000 2.821 363 T HA -0.157 4.191 4.350 -0.003 0.000 0.267 363 T C 1.904 176.726 174.700 0.203 0.000 1.046 363 T CA 1.820 64.084 62.100 0.273 0.000 1.139 363 T CB -0.195 68.787 68.868 0.189 0.000 0.871 363 T HN 0.347 nan 8.240 nan 0.000 0.454 364 T N 1.813 116.442 114.554 0.124 0.000 2.746 364 T HA -0.065 4.284 4.350 -0.003 0.000 0.267 364 T C 2.176 176.900 174.700 0.040 0.000 1.039 364 T CA 0.827 62.968 62.100 0.068 0.000 1.142 364 T CB -0.529 68.357 68.868 0.030 0.000 0.866 364 T HN 0.135 nan 8.240 nan 0.000 0.444 365 V N 0.723 120.634 119.914 -0.006 0.000 2.255 365 V HA -0.147 3.972 4.120 -0.003 0.000 0.247 365 V C 1.988 177.948 176.094 -0.224 0.000 1.051 365 V CA 1.757 63.974 62.300 -0.138 0.000 1.018 365 V CB -0.669 30.942 31.823 -0.353 0.000 0.641 365 V HN 0.490 nan 8.190 nan 0.000 0.445 366 F N 0.399 120.472 119.950 0.206 0.000 2.780 366 F HA -0.010 4.516 4.527 -0.002 0.000 0.299 366 F C 2.316 178.209 175.800 0.154 0.000 1.146 366 F CA 0.801 58.925 58.000 0.207 0.000 1.428 366 F CB -0.171 38.995 39.000 0.278 0.000 1.115 366 F HN 0.254 nan 8.300 nan 0.000 0.583 367 S N -2.336 113.496 115.700 0.220 0.000 2.556 367 S HA 0.055 4.523 4.470 -0.003 0.000 0.216 367 S C 1.256 175.901 174.600 0.075 0.000 0.970 367 S CA 0.609 58.897 58.200 0.147 0.000 0.912 367 S CB -0.229 63.044 63.200 0.122 0.000 0.790 367 S HN 0.182 nan 8.310 nan 0.000 0.504 368 T N 1.413 115.983 114.554 0.027 0.000 3.075 368 T HA 0.270 4.619 4.350 -0.003 0.000 0.251 368 T C 1.341 175.950 174.700 -0.152 0.000 0.979 368 T CA 0.249 62.315 62.100 -0.056 0.000 1.033 368 T CB -0.400 68.427 68.868 -0.069 0.000 1.104 368 T HN 0.211 nan 8.240 nan 0.000 0.473 369 L N 1.286 122.374 121.223 -0.225 0.000 2.013 369 L HA -0.097 4.242 4.340 -0.003 0.000 0.212 369 L C 1.639 178.238 176.870 -0.451 0.000 1.073 369 L CA 2.013 56.571 54.840 -0.470 0.000 0.753 369 L CB -0.755 40.907 42.059 -0.662 0.000 0.890 369 L HN 0.349 nan 8.230 nan 0.000 0.432 370 Y N -1.648 118.624 120.300 -0.048 0.000 2.490 370 Y HA 0.060 4.608 4.550 -0.003 0.000 0.281 370 Y C 2.360 178.238 175.900 -0.036 0.000 1.174 370 Y CA 0.032 58.127 58.100 -0.009 0.000 1.295 370 Y CB -0.157 38.312 38.460 0.014 0.000 1.062 370 Y HN 0.251 nan 8.280 nan 0.000 0.522 371 Q N 0.337 120.147 119.800 0.016 0.000 2.137 371 Q HA -0.112 4.226 4.340 -0.003 0.000 0.198 371 Q C 2.059 177.981 176.000 -0.131 0.000 0.960 371 Q CA 0.967 56.751 55.803 -0.031 0.000 0.847 371 Q CB -0.044 28.671 28.738 -0.038 0.000 0.915 371 Q HN 0.291 nan 8.270 nan 0.000 0.448 372 K N 0.084 120.312 120.400 -0.287 0.000 2.025 372 K HA -0.032 4.286 4.320 -0.003 0.000 0.207 372 K C 0.059 176.299 176.600 -0.601 0.000 1.049 372 K CA 0.997 56.936 56.287 -0.580 0.000 0.933 372 K CB 0.112 32.030 32.500 -0.970 0.000 0.714 372 K HN 0.046 nan 8.250 nan 0.000 0.438 373 F N 0.849 120.702 119.950 -0.161 0.000 2.550 373 F HA 0.296 4.822 4.527 -0.003 0.000 0.348 373 F C -1.828 173.978 175.800 0.011 0.000 1.219 373 F CA -1.997 55.940 58.000 -0.105 0.000 1.203 373 F CB 1.770 40.630 39.000 -0.234 0.000 1.436 373 F HN 0.016 nan 8.300 nan 0.000 0.541 374 P HA -0.126 nan 4.420 nan 0.000 0.225 374 P C 0.186 177.609 177.300 0.205 0.000 1.148 374 P CA 1.327 64.544 63.100 0.194 0.000 0.779 374 P CB 0.378 32.147 31.700 0.116 0.000 0.780 375 D N -0.466 120.056 120.400 0.204 0.000 2.463 375 D HA 0.112 4.751 4.640 -0.003 0.000 0.224 375 D C 0.567 176.966 176.300 0.165 0.000 1.174 375 D CA -0.507 53.587 54.000 0.157 0.000 0.829 375 D CB 0.064 40.932 40.800 0.112 0.000 0.993 375 D HN 0.129 nan 8.370 nan 0.000 0.497 376 L N 1.731 123.086 121.223 0.220 0.000 2.540 376 L HA 0.020 4.358 4.340 -0.003 0.000 0.276 376 L C -0.164 176.801 176.870 0.158 0.000 1.212 376 L CA 0.706 55.647 54.840 0.168 0.000 0.893 376 L CB 0.165 42.286 42.059 0.103 0.000 1.138 376 L HN -0.260 nan 8.230 nan 0.000 0.491 377 K N 4.149 124.602 120.400 0.090 0.000 2.464 377 K HA 0.408 4.726 4.320 -0.003 0.000 0.253 377 K C -1.273 175.349 176.600 0.036 0.000 0.933 377 K CA -0.794 55.530 56.287 0.063 0.000 0.801 377 K CB 1.934 34.452 32.500 0.030 0.000 1.271 377 K HN 0.327 nan 8.250 nan 0.000 0.430 378 V N 1.998 121.934 119.914 0.036 0.000 2.585 378 V HA 0.046 4.164 4.120 -0.003 0.000 0.296 378 V C 1.220 177.309 176.094 -0.008 0.000 1.035 378 V CA 0.267 62.574 62.300 0.012 0.000 1.084 378 V CB 0.912 32.741 31.823 0.011 0.000 0.953 378 V HN 0.917 nan 8.190 nan 0.000 0.483 379 A N 4.969 127.776 122.820 -0.022 0.000 2.379 379 A HA 0.499 4.817 4.320 -0.003 0.000 0.236 379 A C 0.426 177.992 177.584 -0.030 0.000 1.272 379 A CA 0.242 52.259 52.037 -0.034 0.000 0.886 379 A CB -0.133 18.835 19.000 -0.052 0.000 0.962 379 A HN 0.945 nan 8.150 nan 0.000 0.504 380 V N -4.297 115.602 119.914 -0.025 0.000 3.001 380 V HA 0.676 4.795 4.120 -0.003 0.000 0.314 380 V C -3.199 172.887 176.094 -0.014 0.000 1.099 380 V CA -2.922 59.365 62.300 -0.021 0.000 0.989 380 V CB 1.221 33.029 31.823 -0.025 0.000 1.040 380 V HN 0.054 nan 8.190 nan 0.000 0.434 381 P HA 0.290 nan 4.420 nan 0.000 0.266 381 P C 0.984 178.288 177.300 0.006 0.000 1.195 381 P CA -0.070 63.030 63.100 -0.000 0.000 0.768 381 P CB 0.561 32.263 31.700 0.003 0.000 0.838 382 L N 1.792 123.021 121.223 0.010 0.000 2.131 382 L HA -0.129 4.210 4.340 -0.003 0.000 0.210 382 L C 2.444 179.350 176.870 0.061 0.000 1.092 382 L CA 1.819 56.674 54.840 0.024 0.000 0.759 382 L CB -1.062 41.006 42.059 0.015 0.000 0.903 382 L HN 0.590 nan 8.230 nan 0.000 0.435 383 G N -0.504 108.328 108.800 0.053 0.000 2.535 383 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.218 383 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.218 383 G C 1.536 176.483 174.900 0.078 0.000 1.122 383 G CA 0.329 45.472 45.100 0.072 0.000 0.769 383 G HN 0.154 nan 8.290 nan 0.000 0.549 384 K N 0.048 120.477 120.400 0.049 0.000 2.372 384 K HA 0.277 4.595 4.320 -0.003 0.000 0.200 384 K C 0.657 177.260 176.600 0.004 0.000 1.022 384 K CA -0.531 55.775 56.287 0.032 0.000 1.125 384 K CB 0.480 32.986 32.500 0.010 0.000 0.855 384 K HN 0.311 nan 8.250 nan 0.000 0.524 385 I N 2.571 123.130 120.570 -0.018 0.000 2.775 385 I HA -0.156 4.012 4.170 -0.003 0.000 0.290 385 I C 0.759 176.753 176.117 -0.204 0.000 1.203 385 I CA 0.070 61.259 61.300 -0.184 0.000 1.433 385 I CB 0.053 37.829 38.000 -0.374 0.000 1.354 385 I HN -0.030 nan 8.210 nan 0.000 0.579 386 N N 6.793 125.364 118.700 -0.215 0.000 2.555 386 N HA 0.135 4.873 4.740 -0.003 0.000 0.244 386 N C -0.911 174.484 175.510 -0.191 0.000 1.114 386 N CA 0.014 52.990 53.050 -0.123 0.000 0.963 386 N CB 0.010 38.452 38.487 -0.076 0.000 1.276 386 N HN 0.228 nan 8.380 nan 0.000 0.510 387 Y N 0.304 120.599 120.300 -0.008 0.000 2.295 387 Y HA 0.144 4.692 4.550 -0.002 0.000 0.331 387 Y C 1.722 177.613 175.900 -0.015 0.000 1.311 387 Y CA -0.534 57.557 58.100 -0.013 0.000 1.430 387 Y CB 0.381 38.835 38.460 -0.010 0.000 1.339 387 Y HN 0.341 nan 8.280 nan 0.000 0.552 388 T N 0.035 114.681 114.554 0.153 0.000 2.855 388 T HA 0.144 4.493 4.350 -0.003 0.000 0.322 388 T C -2.512 172.230 174.700 0.070 0.000 1.088 388 T CA -1.559 60.586 62.100 0.076 0.000 1.104 388 T CB 0.113 69.011 68.868 0.050 0.000 0.996 388 T HN 0.259 nan 8.240 nan 0.000 0.549 389 P HA 0.094 nan 4.420 nan 0.000 0.265 389 P C 0.951 178.255 177.300 0.006 0.000 1.187 389 P CA -0.139 62.971 63.100 0.017 0.000 0.766 389 P CB 0.245 31.945 31.700 0.000 0.000 0.820 390 L N 1.724 122.946 121.223 -0.003 0.000 2.265 390 L HA -0.160 4.178 4.340 -0.003 0.000 0.215 390 L C 1.714 178.565 176.870 -0.032 0.000 1.117 390 L CA 1.235 56.063 54.840 -0.020 0.000 0.782 390 L CB -0.840 41.202 42.059 -0.029 0.000 0.914 390 L HN 0.492 nan 8.230 nan 0.000 0.441 391 N N -0.176 118.502 118.700 -0.036 0.000 2.362 391 N HA -0.017 4.721 4.740 -0.003 0.000 0.204 391 N C 0.377 175.845 175.510 -0.069 0.000 1.166 391 N CA 0.131 53.145 53.050 -0.060 0.000 0.831 391 N CB 0.185 38.636 38.487 -0.060 0.000 1.008 391 N HN 0.169 nan 8.380 nan 0.000 0.472 392 R N -0.117 120.356 120.500 -0.044 0.000 2.923 392 R HA 0.325 4.663 4.340 -0.003 0.000 0.252 392 R C -0.550 175.737 176.300 -0.021 0.000 1.130 392 R CA -0.735 55.342 56.100 -0.039 0.000 1.043 392 R CB 0.356 30.641 30.300 -0.024 0.000 1.205 392 R HN 0.111 nan 8.270 nan 0.000 0.495 393 D N 0.742 121.134 120.400 -0.013 0.000 2.449 393 D HA -0.042 4.597 4.640 -0.003 0.000 0.236 393 D C -0.004 176.308 176.300 0.019 0.000 1.149 393 D CA 0.212 54.216 54.000 0.007 0.000 0.878 393 D CB 1.014 41.815 40.800 0.001 0.000 1.198 393 D HN 0.027 nan 8.370 nan 0.000 0.446 394 V N 1.254 121.188 119.914 0.035 0.000 2.763 394 V HA 0.466 4.584 4.120 -0.003 0.000 0.306 394 V C 0.669 176.787 176.094 0.041 0.000 1.059 394 V CA 1.115 63.442 62.300 0.045 0.000 1.138 394 V CB 0.599 32.461 31.823 0.064 0.000 0.940 394 V HN 0.732 nan 8.190 nan 0.000 0.489 395 G N 5.345 114.191 108.800 0.076 0.000 2.349 395 G HA2 0.440 4.398 3.960 -0.003 0.000 0.294 395 G HA3 0.440 4.398 3.960 -0.003 0.000 0.294 395 G C -1.784 173.168 174.900 0.088 0.000 1.380 395 G CA -0.722 44.410 45.100 0.053 0.000 0.811 395 G HN 0.764 nan 8.290 nan 0.000 0.519 396 I N 0.548 121.118 120.570 -0.001 0.000 2.498 396 I HA 0.301 4.469 4.170 -0.003 0.000 0.290 396 I C 0.929 177.008 176.117 -0.063 0.000 1.032 396 I CA -0.891 60.355 61.300 -0.090 0.000 1.073 396 I CB 2.361 40.257 38.000 -0.174 0.000 1.251 396 I HN 0.286 nan 8.210 nan 0.000 0.426 397 V N 3.434 123.306 119.914 -0.070 0.000 2.446 397 V HA -0.072 4.046 4.120 -0.003 0.000 0.244 397 V C 0.135 176.200 176.094 -0.048 0.000 1.039 397 V CA 1.448 63.721 62.300 -0.045 0.000 1.045 397 V CB -0.608 31.195 31.823 -0.033 0.000 0.681 397 V HN 0.980 nan 8.190 nan 0.000 0.459 398 D N -1.692 118.668 120.400 -0.067 0.000 2.602 398 D HA 0.522 5.160 4.640 -0.003 0.000 0.236 398 D C -1.190 175.068 176.300 -0.070 0.000 1.209 398 D CA -0.587 53.381 54.000 -0.053 0.000 0.831 398 D CB 2.236 43.012 40.800 -0.040 0.000 1.478 398 D HN -0.028 nan 8.370 nan 0.000 0.438 399 L N 0.937 122.132 121.223 -0.046 0.000 2.563 399 L HA 0.476 4.815 4.340 -0.003 0.000 0.259 399 L C -2.919 173.937 176.870 -0.024 0.000 1.034 399 L CA -1.379 53.433 54.840 -0.047 0.000 0.899 399 L CB 1.830 43.867 42.059 -0.037 0.000 1.159 399 L HN 0.275 nan 8.230 nan 0.000 0.456 400 P HA 0.272 nan 4.420 nan 0.000 0.267 400 P C -1.068 176.219 177.300 -0.021 0.000 1.205 400 P CA 0.044 63.128 63.100 -0.026 0.000 0.765 400 P CB 0.997 32.676 31.700 -0.035 0.000 0.828 401 V N 1.397 121.302 119.914 -0.015 0.000 3.040 401 V HA 0.794 4.912 4.120 -0.003 0.000 0.312 401 V C -0.401 175.653 176.094 -0.067 0.000 1.115 401 V CA -1.227 61.069 62.300 -0.008 0.000 0.998 401 V CB 1.897 33.740 31.823 0.033 0.000 1.042 401 V HN 0.411 nan 8.190 nan 0.000 0.433 402 I N 0.556 121.062 120.570 -0.107 0.000 3.067 402 I HA 1.065 5.234 4.170 -0.003 0.000 0.312 402 I C -0.545 175.455 176.117 -0.194 0.000 1.073 402 I CA -0.952 60.162 61.300 -0.310 0.000 1.016 402 I CB 1.916 39.763 38.000 -0.255 0.000 1.227 402 I HN 0.981 nan 8.210 nan 0.000 0.456 403 F N 0.000 119.822 119.950 -0.214 0.000 2.286 403 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 403 F CA 0.000 57.862 58.000 -0.230 0.000 1.383 403 F CB 0.000 38.627 39.000 -0.621 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574