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 1k4h_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSHLDG SRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.309 176.300 0.015 0.000 0.893 11 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 11 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 12 P HA 0.181 nan 4.420 nan 0.000 0.277 12 P C -0.294 177.055 177.300 0.082 0.000 1.271 12 P CA -0.521 62.610 63.100 0.051 0.000 0.795 12 P CB 0.973 32.705 31.700 0.052 0.000 1.101 13 R N -0.432 120.141 120.500 0.122 0.000 2.081 13 R HA -0.040 4.352 4.340 0.087 0.000 0.235 13 R C -0.251 176.222 176.300 0.288 0.000 1.131 13 R CA 1.139 57.343 56.100 0.174 0.000 0.960 13 R CB -0.106 30.301 30.300 0.179 0.000 0.856 13 R HN 0.526 nan 8.270 nan 0.000 0.436 14 F N -0.691 119.314 119.950 0.093 0.000 2.639 14 F HA 0.296 4.874 4.527 0.086 0.000 0.326 14 F C -1.668 174.200 175.800 0.112 0.000 1.150 14 F CA -0.572 57.496 58.000 0.113 0.000 1.057 14 F CB 2.043 41.126 39.000 0.139 0.000 1.300 14 F HN -0.159 nan 8.300 nan 0.000 0.486 15 S N 6.572 122.050 115.700 -0.370 0.000 2.706 15 S HA 0.482 5.004 4.470 0.087 0.000 0.270 15 S C -2.016 172.427 174.600 -0.261 0.000 1.163 15 S CA -0.358 57.735 58.200 -0.179 0.000 1.042 15 S CB 0.380 63.542 63.200 -0.062 0.000 1.079 15 S HN 0.574 nan 8.310 nan 0.000 0.474 16 F N 4.942 124.697 119.950 -0.325 0.000 2.404 16 F HA 0.746 5.325 4.527 0.086 0.000 0.354 16 F C -0.112 175.627 175.800 -0.101 0.000 1.122 16 F CA -0.501 57.362 58.000 -0.228 0.000 1.080 16 F CB 1.548 40.482 39.000 -0.111 0.000 1.131 16 F HN 0.461 nan 8.300 nan 0.000 0.471 17 S N 7.151 122.502 115.700 -0.582 0.000 2.532 17 S HA 0.659 5.181 4.470 0.087 0.000 0.299 17 S C -0.893 173.283 174.600 -0.707 0.000 1.105 17 S CA -0.718 57.154 58.200 -0.546 0.000 1.018 17 S CB 0.702 63.746 63.200 -0.261 0.000 1.021 17 S HN 0.555 nan 8.310 nan 0.000 0.483 18 I N 4.787 124.988 120.570 -0.615 0.000 2.304 18 I HA 0.357 4.579 4.170 0.087 0.000 0.291 18 I C 1.167 177.142 176.117 -0.236 0.000 1.018 18 I CA -0.542 60.496 61.300 -0.438 0.000 1.260 18 I CB 1.425 39.217 38.000 -0.347 0.000 1.390 18 I HN 0.874 nan 8.210 nan 0.000 0.475 19 A N 5.409 128.122 122.820 -0.178 0.000 1.984 19 A HA 0.582 4.954 4.320 0.087 0.000 0.214 19 A C 0.999 178.530 177.584 -0.088 0.000 1.173 19 A CA 0.885 52.851 52.037 -0.117 0.000 0.673 19 A CB 0.163 19.105 19.000 -0.097 0.000 0.830 19 A HN 0.736 nan 8.150 nan 0.000 0.453 20 A N -1.063 121.706 122.820 -0.085 0.000 2.606 20 A HA 0.773 5.145 4.320 0.087 0.000 0.293 20 A C -0.647 176.905 177.584 -0.054 0.000 1.082 20 A CA -0.777 51.224 52.037 -0.061 0.000 0.685 20 A CB 1.132 20.100 19.000 -0.053 0.000 1.284 20 A HN 0.295 nan 8.150 nan 0.000 0.408 21 R N -0.041 120.441 120.500 -0.030 0.000 2.774 21 R HA 0.733 5.125 4.340 0.087 0.000 0.272 21 R C -1.427 174.883 176.300 0.016 0.000 1.000 21 R CA -0.718 55.375 56.100 -0.011 0.000 0.906 21 R CB 2.505 32.804 30.300 -0.002 0.000 1.227 21 R HN 0.783 nan 8.270 nan 0.000 0.468 22 E N 0.696 120.922 120.200 0.044 0.000 2.404 22 E HA 0.295 4.697 4.350 0.087 0.000 0.298 22 E C -0.114 176.553 176.600 0.111 0.000 0.908 22 E CA 0.261 56.714 56.400 0.087 0.000 0.808 22 E CB 1.050 30.835 29.700 0.141 0.000 1.380 22 E HN 0.813 nan 8.360 nan 0.000 0.392 23 G N 4.491 113.341 108.800 0.083 0.000 2.556 23 G HA2 -0.391 3.621 3.960 0.087 0.000 0.283 23 G HA3 -0.391 3.621 3.960 0.087 0.000 0.283 23 G C 0.622 175.568 174.900 0.077 0.000 1.177 23 G CA 0.471 45.618 45.100 0.080 0.000 0.978 23 G HN 0.554 nan 8.290 nan 0.000 0.554 24 K N 1.350 121.802 120.400 0.087 0.000 2.418 24 K HA 0.477 4.849 4.320 0.087 0.000 0.195 24 K C 1.443 178.097 176.600 0.090 0.000 1.035 24 K CA 0.570 56.906 56.287 0.083 0.000 1.003 24 K CB 0.154 32.698 32.500 0.073 0.000 0.793 24 K HN 0.791 nan 8.250 nan 0.000 0.494 25 A N 1.997 124.875 122.820 0.097 0.000 2.425 25 A HA 0.306 4.678 4.320 0.087 0.000 0.249 25 A C -0.315 177.258 177.584 -0.017 0.000 1.084 25 A CA -0.041 52.012 52.037 0.026 0.000 0.781 25 A CB 0.258 19.239 19.000 -0.032 0.000 1.019 25 A HN 0.171 nan 8.150 nan 0.000 0.490 26 R N 0.067 120.544 120.500 -0.039 0.000 2.795 26 R HA 0.780 5.172 4.340 0.087 0.000 0.275 26 R C -0.683 175.586 176.300 -0.052 0.000 0.981 26 R CA -0.442 55.641 56.100 -0.028 0.000 0.917 26 R CB 2.143 32.462 30.300 0.032 0.000 1.202 26 R HN 0.661 nan 8.270 nan 0.000 0.469 27 T N -0.173 114.345 114.554 -0.060 0.000 2.952 27 T HA 0.786 5.189 4.350 0.087 0.000 0.305 27 T C -0.696 173.966 174.700 -0.063 0.000 1.064 27 T CA 0.042 62.108 62.100 -0.056 0.000 1.008 27 T CB 1.409 70.219 68.868 -0.096 0.000 1.078 27 T HN 0.773 nan 8.240 nan 0.000 0.459 28 G N 2.009 110.793 108.800 -0.027 0.000 2.474 28 G HA2 0.641 4.653 3.960 0.087 0.000 0.234 28 G HA3 0.641 4.653 3.960 0.087 0.000 0.234 28 G C -0.823 174.073 174.900 -0.006 0.000 1.204 28 G CA 0.123 45.173 45.100 -0.082 0.000 0.939 28 G HN 1.222 nan 8.290 nan 0.000 0.491 29 T N -1.877 112.662 114.554 -0.024 0.000 2.894 29 T HA 0.714 5.116 4.350 0.087 0.000 0.309 29 T C -1.167 173.593 174.700 0.100 0.000 1.208 29 T CA -0.568 61.556 62.100 0.039 0.000 1.016 29 T CB 1.912 70.767 68.868 -0.022 0.000 1.192 29 T HN 0.645 nan 8.240 nan 0.000 0.491 30 I N 1.717 122.329 120.570 0.070 0.000 2.382 30 I HA 0.350 4.572 4.170 0.087 0.000 0.286 30 I C -0.011 176.039 176.117 -0.112 0.000 1.002 30 I CA -0.694 60.570 61.300 -0.059 0.000 1.135 30 I CB 1.673 39.613 38.000 -0.100 0.000 1.288 30 I HN 0.652 nan 8.210 nan 0.000 0.448 31 E N 7.695 127.799 120.200 -0.161 0.000 2.174 31 E HA 0.598 5.000 4.350 0.087 0.000 0.282 31 E C -0.786 175.764 176.600 -0.083 0.000 0.992 31 E CA -0.441 55.904 56.400 -0.093 0.000 0.803 31 E CB 2.005 31.665 29.700 -0.067 0.000 1.090 31 E HN 0.480 nan 8.360 nan 0.000 0.396 32 M N 1.498 121.089 119.600 -0.016 0.000 2.691 32 M HA 0.287 4.819 4.480 0.087 0.000 0.293 32 M C 0.840 177.159 176.300 0.031 0.000 1.259 32 M CA -0.829 54.498 55.300 0.045 0.000 0.827 32 M CB 1.881 34.536 32.600 0.092 0.000 1.753 32 M HN 0.258 nan 8.290 nan 0.000 0.465 33 K N 0.339 120.765 120.400 0.043 0.000 2.074 33 K HA -0.125 4.248 4.320 0.087 0.000 0.209 33 K C 1.543 178.132 176.600 -0.019 0.000 1.048 33 K CA 1.680 57.974 56.287 0.012 0.000 0.926 33 K CB -0.015 32.493 32.500 0.014 0.000 0.713 33 K HN 0.454 nan 8.250 nan 0.000 0.444 34 R N -0.189 120.296 120.500 -0.024 0.000 2.299 34 R HA 0.070 4.463 4.340 0.087 0.000 0.197 34 R C 0.611 176.880 176.300 -0.052 0.000 0.971 34 R CA 0.378 56.441 56.100 -0.061 0.000 1.030 34 R CB 0.656 30.903 30.300 -0.089 0.000 0.932 34 R HN 0.242 nan 8.270 nan 0.000 0.477 35 G N -0.708 108.079 108.800 -0.022 0.000 2.337 35 G HA2 0.122 4.134 3.960 0.087 0.000 0.298 35 G HA3 0.122 4.134 3.960 0.087 0.000 0.298 35 G C -1.681 173.215 174.900 -0.006 0.000 1.335 35 G CA -0.972 44.114 45.100 -0.024 0.000 0.875 35 G HN -0.101 nan 8.290 nan 0.000 0.579 36 V N 0.478 120.387 119.914 -0.008 0.000 2.472 36 V HA 0.620 4.793 4.120 0.087 0.000 0.290 36 V C 0.113 176.218 176.094 0.018 0.000 1.037 36 V CA -0.514 61.784 62.300 -0.004 0.000 0.908 36 V CB 1.404 33.219 31.823 -0.012 0.000 0.985 36 V HN 0.586 nan 8.190 nan 0.000 0.454 37 I N 4.941 125.525 120.570 0.023 0.000 2.355 37 I HA 0.472 4.694 4.170 0.087 0.000 0.288 37 I C 0.261 176.407 176.117 0.047 0.000 0.999 37 I CA -0.471 60.855 61.300 0.043 0.000 1.163 37 I CB 1.274 39.298 38.000 0.039 0.000 1.316 37 I HN 0.488 nan 8.210 nan 0.000 0.454 38 R N 3.985 124.516 120.500 0.051 0.000 2.340 38 R HA 0.411 4.804 4.340 0.087 0.000 0.300 38 R C -0.023 176.317 176.300 0.066 0.000 1.069 38 R CA -0.297 55.832 56.100 0.048 0.000 0.984 38 R CB 1.036 31.356 30.300 0.034 0.000 1.003 38 R HN 0.657 nan 8.270 nan 0.000 0.459 39 T N 0.535 115.137 114.554 0.080 0.000 2.885 39 T HA 0.469 4.871 4.350 0.087 0.000 0.285 39 T C -2.617 172.117 174.700 0.057 0.000 1.019 39 T CA -2.856 59.301 62.100 0.096 0.000 1.010 39 T CB 2.165 71.127 68.868 0.157 0.000 1.022 39 T HN 0.185 nan 8.240 nan 0.000 0.466 40 P HA 0.413 nan 4.420 nan 0.000 0.268 40 P C -0.998 176.401 177.300 0.165 0.000 1.204 40 P CA -0.149 63.031 63.100 0.135 0.000 0.768 40 P CB 0.395 32.204 31.700 0.183 0.000 0.842 41 A N 3.363 126.303 122.820 0.200 0.000 2.355 41 A HA 0.702 5.074 4.320 0.087 0.000 0.324 41 A C -1.410 176.366 177.584 0.319 0.000 1.117 41 A CA -0.474 51.679 52.037 0.193 0.000 0.785 41 A CB 0.563 19.614 19.000 0.084 0.000 1.254 41 A HN 0.476 nan 8.150 nan 0.000 0.453 42 F N 2.001 122.042 119.950 0.152 0.000 2.467 42 F HA 0.687 5.263 4.527 0.082 0.000 0.336 42 F C -0.425 175.419 175.800 0.074 0.000 1.123 42 F CA -0.878 57.222 58.000 0.166 0.000 0.964 42 F CB 1.590 40.684 39.000 0.157 0.000 1.136 42 F HN 0.479 nan 8.300 nan 0.000 0.447 43 M N 8.370 127.503 119.600 -0.777 0.000 2.066 43 M HA 0.365 4.897 4.480 0.087 0.000 0.340 43 M C -2.488 173.368 176.300 -0.741 0.000 1.053 43 M CA -1.801 53.156 55.300 -0.572 0.000 0.983 43 M CB 1.379 33.738 32.600 -0.403 0.000 1.520 43 M HN 0.334 nan 8.290 nan 0.000 0.428 44 P HA 0.093 nan 4.420 nan 0.000 0.269 44 P C -0.800 176.326 177.300 -0.289 0.000 1.209 44 P CA -0.300 62.637 63.100 -0.271 0.000 0.776 44 P CB 0.631 32.237 31.700 -0.157 0.000 0.876 45 V N 3.120 122.911 119.914 -0.206 0.000 2.383 45 V HA 0.488 4.660 4.120 0.087 0.000 0.275 45 V C 0.969 176.968 176.094 -0.157 0.000 1.036 45 V CA -0.093 62.104 62.300 -0.172 0.000 0.889 45 V CB 0.999 32.755 31.823 -0.112 0.000 0.985 45 V HN 0.713 nan 8.190 nan 0.000 0.459 46 G N 2.940 111.637 108.800 -0.171 0.000 2.547 46 G HA2 0.420 4.433 3.960 0.087 0.000 0.327 46 G HA3 0.420 4.433 3.960 0.087 0.000 0.327 46 G C 0.555 175.389 174.900 -0.111 0.000 1.118 46 G CA -0.111 44.897 45.100 -0.154 0.000 1.022 46 G HN 0.660 nan 8.290 nan 0.000 0.464 47 T N 2.593 117.075 114.554 -0.121 0.000 2.559 47 T HA 0.016 4.419 4.350 0.087 0.000 0.251 47 T C 1.968 176.602 174.700 -0.110 0.000 1.122 47 T CA 1.483 63.481 62.100 -0.170 0.000 1.231 47 T CB -0.080 68.612 68.868 -0.294 0.000 0.881 47 T HN 0.598 nan 8.240 nan 0.000 0.397 48 A N 0.566 123.327 122.820 -0.098 0.000 3.168 48 A HA 0.673 5.045 4.320 0.087 0.000 0.260 48 A C 1.053 178.656 177.584 0.032 0.000 1.598 48 A CA 0.291 52.327 52.037 -0.003 0.000 1.285 48 A CB -1.462 17.539 19.000 0.002 0.000 1.149 48 A HN 1.175 nan 8.150 nan 0.000 0.630 49 A N -0.409 122.432 122.820 0.035 0.000 2.872 49 A HA -0.089 4.283 4.320 0.087 0.000 0.273 49 A C 0.617 178.187 177.584 -0.024 0.000 1.442 49 A CA 1.401 53.472 52.037 0.056 0.000 0.801 49 A CB -2.202 16.941 19.000 0.238 0.000 1.031 49 A HN 2.112 nan 8.150 nan 0.000 0.582 50 T N -1.379 113.139 114.554 -0.060 0.000 3.291 50 T HA 0.474 4.876 4.350 0.087 0.000 0.344 50 T C -0.666 173.976 174.700 -0.097 0.000 1.293 50 T CA 0.304 62.357 62.100 -0.079 0.000 1.108 50 T CB 1.305 70.133 68.868 -0.068 0.000 1.231 50 T HN 1.149 nan 8.240 nan 0.000 0.474 51 V N 6.417 126.265 119.914 -0.110 0.000 2.387 51 V HA 0.313 4.485 4.120 0.087 0.000 0.260 51 V C 0.999 177.050 176.094 -0.072 0.000 1.054 51 V CA -0.532 61.700 62.300 -0.114 0.000 0.967 51 V CB 0.461 32.199 31.823 -0.142 0.000 1.036 51 V HN 0.929 nan 8.190 nan 0.000 0.481 52 K N 5.333 125.693 120.400 -0.067 0.000 2.392 52 K HA -0.092 4.280 4.320 0.087 0.000 0.259 52 K C 1.044 177.622 176.600 -0.037 0.000 1.141 52 K CA 0.921 57.178 56.287 -0.050 0.000 1.208 52 K CB -0.367 32.106 32.500 -0.047 0.000 0.786 52 K HN 1.306 nan 8.250 nan 0.000 0.498 53 A N 2.948 125.747 122.820 -0.035 0.000 2.899 53 A HA -0.183 4.189 4.320 0.087 0.000 0.257 53 A C -0.376 177.199 177.584 -0.015 0.000 1.335 53 A CA 1.262 53.282 52.037 -0.028 0.000 0.924 53 A CB -1.967 17.013 19.000 -0.033 0.000 1.105 53 A HN 0.589 nan 8.150 nan 0.000 0.765 54 L N -0.990 120.226 121.223 -0.011 0.000 2.431 54 L HA 0.453 4.845 4.340 0.087 0.000 0.266 54 L C 0.352 177.232 176.870 0.017 0.000 0.978 54 L CA -0.854 53.992 54.840 0.010 0.000 0.822 54 L CB 1.953 44.023 42.059 0.019 0.000 1.310 54 L HN 0.248 nan 8.230 nan 0.000 0.409 55 K N 2.539 122.962 120.400 0.038 0.000 2.258 55 K HA 0.167 4.539 4.320 0.087 0.000 0.264 55 K C -1.637 175.020 176.600 0.095 0.000 1.007 55 K CA -1.421 54.897 56.287 0.051 0.000 0.941 55 K CB 1.039 33.572 32.500 0.055 0.000 0.966 55 K HN 0.234 nan 8.250 nan 0.000 0.480 56 P HA -0.256 nan 4.420 nan 0.000 0.216 56 P C 0.779 178.262 177.300 0.305 0.000 1.150 56 P CA 1.357 64.627 63.100 0.283 0.000 0.837 56 P CB 0.111 32.012 31.700 0.336 0.000 0.786 57 E N -1.098 119.207 120.200 0.176 0.000 2.153 57 E HA -0.142 4.260 4.350 0.087 0.000 0.194 57 E C 1.251 177.936 176.600 0.143 0.000 0.988 57 E CA 1.538 58.017 56.400 0.130 0.000 0.811 57 E CB -1.438 28.310 29.700 0.080 0.000 0.746 57 E HN 0.159 nan 8.360 nan 0.000 0.466 58 T N 1.104 115.740 114.554 0.137 0.000 2.857 58 T HA -0.047 4.355 4.350 0.087 0.000 0.266 58 T C 2.095 176.887 174.700 0.154 0.000 1.048 58 T CA 1.072 63.251 62.100 0.131 0.000 1.139 58 T CB -0.122 68.811 68.868 0.108 0.000 0.874 58 T HN 0.029 nan 8.240 nan 0.000 0.455 59 V N 1.893 121.913 119.914 0.176 0.000 2.343 59 V HA -0.167 4.005 4.120 0.087 0.000 0.247 59 V C 2.677 178.941 176.094 0.283 0.000 1.051 59 V CA 1.676 64.084 62.300 0.180 0.000 1.036 59 V CB -0.558 31.326 31.823 0.102 0.000 0.654 59 V HN 0.258 nan 8.190 nan 0.000 0.451 60 R N 1.198 121.928 120.500 0.383 0.000 2.092 60 R HA -0.027 4.365 4.340 0.087 0.000 0.231 60 R C 2.129 178.537 176.300 0.180 0.000 1.119 60 R CA 1.811 58.093 56.100 0.303 0.000 0.970 60 R CB -1.046 29.343 30.300 0.149 0.000 0.864 60 R HN 0.421 nan 8.270 nan 0.000 0.440 61 A N -0.314 122.598 122.820 0.152 0.000 1.978 61 A HA -0.171 4.202 4.320 0.087 0.000 0.220 61 A C 2.121 179.790 177.584 0.141 0.000 1.170 61 A CA 2.105 54.215 52.037 0.123 0.000 0.636 61 A CB -1.235 17.835 19.000 0.116 0.000 0.810 61 A HN 0.640 nan 8.150 nan 0.000 0.448 62 T N -4.442 110.209 114.554 0.162 0.000 3.035 62 T HA 0.322 4.724 4.350 0.087 0.000 0.268 62 T C 1.424 176.227 174.700 0.172 0.000 1.109 62 T CA 1.426 63.628 62.100 0.170 0.000 1.119 62 T CB -0.063 68.899 68.868 0.158 0.000 0.900 62 T HN 1.684 nan 8.240 nan 0.000 0.503 63 G N 0.630 109.529 108.800 0.165 0.000 2.192 63 G HA2 0.095 4.107 3.960 0.087 0.000 0.193 63 G HA3 0.095 4.107 3.960 0.087 0.000 0.193 63 G C 0.266 175.268 174.900 0.171 0.000 0.999 63 G CA -0.182 45.008 45.100 0.151 0.000 0.659 63 G HN 1.100 nan 8.290 nan 0.000 0.503 64 A N 0.523 123.472 122.820 0.215 0.000 2.520 64 A HA 0.513 4.885 4.320 0.087 0.000 0.245 64 A C 1.032 178.809 177.584 0.322 0.000 1.072 64 A CA 1.039 53.224 52.037 0.246 0.000 0.761 64 A CB 0.264 19.394 19.000 0.216 0.000 1.004 64 A HN 0.183 nan 8.150 nan 0.000 0.499 65 D N 0.736 121.287 120.400 0.252 0.000 2.366 65 D HA 0.207 4.899 4.640 0.087 0.000 0.205 65 D C 0.273 176.783 176.300 0.350 0.000 1.022 65 D CA 0.835 54.975 54.000 0.234 0.000 0.868 65 D CB 0.445 41.323 40.800 0.130 0.000 0.953 65 D HN 0.587 nan 8.370 nan 0.000 0.514 66 I N 0.459 121.223 120.570 0.323 0.000 2.908 66 I HA 0.301 4.524 4.170 0.087 0.000 0.300 66 I C -1.754 174.335 176.117 -0.045 0.000 1.385 66 I CA -0.982 60.472 61.300 0.257 0.000 1.004 66 I CB 2.322 40.377 38.000 0.092 0.000 1.309 66 I HN -0.222 nan 8.210 nan 0.000 0.449 67 I N 3.989 124.405 120.570 -0.256 0.000 3.002 67 I HA 0.602 4.824 4.170 0.087 0.000 0.310 67 I C -1.853 174.072 176.117 -0.321 0.000 1.087 67 I CA -0.940 60.086 61.300 -0.456 0.000 1.017 67 I CB 2.127 39.617 38.000 -0.850 0.000 1.226 67 I HN 0.633 nan 8.210 nan 0.000 0.443 68 L N 2.380 123.429 121.223 -0.291 0.000 2.325 68 L HA 0.859 5.252 4.340 0.087 0.000 0.278 68 L C -0.128 176.642 176.870 -0.167 0.000 1.023 68 L CA -0.242 54.478 54.840 -0.201 0.000 0.811 68 L CB 1.536 43.495 42.059 -0.165 0.000 1.249 68 L HN 0.909 nan 8.230 nan 0.000 0.431 69 G N 2.592 111.325 108.800 -0.111 0.000 2.416 69 G HA2 0.323 4.335 3.960 0.087 0.000 0.324 69 G HA3 0.323 4.335 3.960 0.087 0.000 0.324 69 G C -1.106 173.795 174.900 0.002 0.000 1.194 69 G CA -0.660 44.399 45.100 -0.069 0.000 0.922 69 G HN 0.784 nan 8.290 nan 0.000 0.467 70 N N 1.981 120.711 118.700 0.050 0.000 2.402 70 N HA 0.166 4.958 4.740 0.087 0.000 0.252 70 N C 1.294 176.904 175.510 0.167 0.000 1.118 70 N CA -0.346 52.797 53.050 0.155 0.000 0.945 70 N CB 1.268 39.939 38.487 0.307 0.000 1.147 70 N HN 0.413 nan 8.380 nan 0.000 0.495 71 T N 1.022 115.658 114.554 0.138 0.000 2.788 71 T HA -0.221 4.181 4.350 0.087 0.000 0.268 71 T C 1.521 176.292 174.700 0.118 0.000 1.044 71 T CA 1.107 63.275 62.100 0.112 0.000 1.139 71 T CB -0.340 68.596 68.868 0.113 0.000 0.867 71 T HN 0.549 nan 8.240 nan 0.000 0.454 72 Y N 1.944 122.253 120.300 0.015 0.000 2.097 72 Y HA -0.255 4.347 4.550 0.086 0.000 0.282 72 Y C 2.542 178.391 175.900 -0.085 0.000 1.152 72 Y CA 1.519 59.567 58.100 -0.087 0.000 1.136 72 Y CB -0.613 37.716 38.460 -0.219 0.000 0.975 72 Y HN 0.383 nan 8.280 nan 0.000 0.498 73 H N -0.236 118.818 119.070 -0.026 0.000 2.353 73 H HA -0.140 4.470 4.556 0.089 0.000 0.300 73 H C 2.429 177.697 175.328 -0.100 0.000 1.090 73 H CA 1.942 57.938 56.048 -0.086 0.000 1.327 73 H CB -0.488 29.308 29.762 0.056 0.000 1.383 73 H HN 0.379 nan 8.280 nan 0.000 0.508 74 L N 0.889 122.157 121.223 0.076 0.000 2.083 74 L HA -0.191 4.201 4.340 0.087 0.000 0.209 74 L C 2.887 179.725 176.870 -0.054 0.000 1.083 74 L CA 1.207 56.057 54.840 0.016 0.000 0.752 74 L CB -0.431 41.642 42.059 0.024 0.000 0.899 74 L HN 0.295 nan 8.230 nan 0.000 0.433 75 M N -1.508 118.040 119.600 -0.087 0.000 2.374 75 M HA -0.123 4.409 4.480 0.087 0.000 0.264 75 M C 1.807 177.990 176.300 -0.195 0.000 1.067 75 M CA 1.716 56.942 55.300 -0.123 0.000 1.103 75 M CB -0.251 32.286 32.600 -0.104 0.000 1.402 75 M HN 0.151 nan 8.290 nan 0.000 0.444 76 L N -0.261 120.819 121.223 -0.239 0.000 2.115 76 L HA 0.083 4.475 4.340 0.087 0.000 0.200 76 L C 2.780 179.587 176.870 -0.105 0.000 1.094 76 L CA 0.599 55.302 54.840 -0.228 0.000 0.769 76 L CB -0.717 41.155 42.059 -0.312 0.000 0.931 76 L HN 0.219 nan 8.230 nan 0.000 0.455 77 R N 1.044 121.502 120.500 -0.070 0.000 2.177 77 R HA -0.137 4.255 4.340 0.087 0.000 0.221 77 R C -0.474 175.820 176.300 -0.011 0.000 1.110 77 R CA 2.226 58.314 56.100 -0.020 0.000 0.875 77 R CB -1.669 28.645 30.300 0.023 0.000 0.810 77 R HN 0.219 nan 8.270 nan 0.000 0.437 78 P HA 0.213 nan 4.420 nan 0.000 0.221 78 P C -0.354 176.900 177.300 -0.076 0.000 1.155 78 P CA 1.270 64.353 63.100 -0.029 0.000 0.812 78 P CB 0.217 31.893 31.700 -0.040 0.000 0.801 79 G N -0.434 108.314 108.800 -0.086 0.000 2.906 79 G HA2 0.097 4.109 3.960 0.087 0.000 0.686 79 G HA3 0.097 4.109 3.960 0.087 0.000 0.686 79 G C 0.653 175.487 174.900 -0.111 0.000 1.170 79 G CA -0.319 44.729 45.100 -0.086 0.000 0.775 79 G HN 0.257 nan 8.290 nan 0.000 0.630 80 A N 1.136 123.905 122.820 -0.085 0.000 1.873 80 A HA 0.112 4.484 4.320 0.087 0.000 0.215 80 A C 2.107 179.636 177.584 -0.092 0.000 1.186 80 A CA 2.450 54.437 52.037 -0.083 0.000 0.616 80 A CB -0.395 18.575 19.000 -0.049 0.000 0.823 80 A HN 0.906 nan 8.150 nan 0.000 0.442 81 E N -0.577 119.581 120.200 -0.070 0.000 2.077 81 E HA -0.169 4.233 4.350 0.087 0.000 0.193 81 E C 2.163 178.711 176.600 -0.087 0.000 0.989 81 E CA 1.417 57.779 56.400 -0.064 0.000 0.800 81 E CB -0.229 29.446 29.700 -0.041 0.000 0.746 81 E HN 0.630 nan 8.360 nan 0.000 0.452 82 R N 0.420 120.856 120.500 -0.106 0.000 2.073 82 R HA -0.089 4.303 4.340 0.087 0.000 0.234 82 R C 2.184 178.359 176.300 -0.208 0.000 1.134 82 R CA 1.379 57.401 56.100 -0.132 0.000 0.952 82 R CB -0.329 29.893 30.300 -0.130 0.000 0.850 82 R HN 0.178 nan 8.270 nan 0.000 0.433 83 I N 0.840 121.238 120.570 -0.287 0.000 2.286 83 I HA -0.252 3.971 4.170 0.087 0.000 0.248 83 I C 2.516 178.499 176.117 -0.223 0.000 1.115 83 I CA 1.239 62.298 61.300 -0.401 0.000 1.392 83 I CB -0.385 37.372 38.000 -0.405 0.000 1.065 83 I HN 0.368 nan 8.210 nan 0.000 0.418 84 A N 0.818 123.546 122.820 -0.152 0.000 1.877 84 A HA -0.213 4.160 4.320 0.087 0.000 0.216 84 A C 2.300 179.836 177.584 -0.080 0.000 1.186 84 A CA 1.513 53.486 52.037 -0.108 0.000 0.620 84 A CB -0.422 18.521 19.000 -0.095 0.000 0.822 84 A HN 0.304 nan 8.150 nan 0.000 0.443 85 K N -0.869 119.485 120.400 -0.078 0.000 2.147 85 K HA -0.061 4.311 4.320 0.087 0.000 0.205 85 K C 1.175 177.752 176.600 -0.039 0.000 1.049 85 K CA 0.912 57.169 56.287 -0.050 0.000 0.936 85 K CB -0.217 32.256 32.500 -0.046 0.000 0.722 85 K HN 0.283 nan 8.250 nan 0.000 0.446 86 L N -0.603 120.583 121.223 -0.062 0.000 2.554 86 L HA 0.076 4.468 4.340 0.087 0.000 0.226 86 L C 1.318 178.201 176.870 0.022 0.000 1.137 86 L CA 1.232 56.062 54.840 -0.016 0.000 0.863 86 L CB -0.113 41.921 42.059 -0.042 0.000 0.985 86 L HN 0.463 nan 8.230 nan 0.000 0.451 87 G N -2.059 106.739 108.800 -0.003 0.000 2.192 87 G HA2 0.143 4.155 3.960 0.087 0.000 0.193 87 G HA3 0.143 4.155 3.960 0.087 0.000 0.193 87 G C 0.650 175.571 174.900 0.035 0.000 0.999 87 G CA -0.237 44.876 45.100 0.023 0.000 0.659 87 G HN 0.865 nan 8.290 nan 0.000 0.503 88 G N -1.629 107.175 108.800 0.005 0.000 2.619 88 G HA2 0.213 4.225 3.960 0.087 0.000 0.686 88 G HA3 0.213 4.225 3.960 0.087 0.000 0.686 88 G C 0.416 175.369 174.900 0.088 0.000 1.256 88 G CA -0.048 45.070 45.100 0.030 0.000 0.826 88 G HN 1.483 nan 8.290 nan 0.000 0.619 89 L N 0.440 121.705 121.223 0.070 0.000 2.046 89 L HA 0.080 4.472 4.340 0.087 0.000 0.208 89 L C 2.540 179.490 176.870 0.134 0.000 1.077 89 L CA 3.104 57.998 54.840 0.090 0.000 0.747 89 L CB -1.016 41.023 42.059 -0.032 0.000 0.896 89 L HN 0.764 nan 8.230 nan 0.000 0.432 90 H N -1.660 117.504 119.070 0.156 0.000 2.290 90 H HA -0.160 4.447 4.556 0.085 0.000 0.298 90 H C 2.551 177.970 175.328 0.151 0.000 1.087 90 H CA 2.075 58.227 56.048 0.172 0.000 1.291 90 H CB -0.457 29.378 29.762 0.121 0.000 1.369 90 H HN 0.409 nan 8.280 nan 0.000 0.492 91 S N -0.455 115.403 115.700 0.263 0.000 2.355 91 S HA -0.187 4.335 4.470 0.087 0.000 0.222 91 S C 2.037 176.760 174.600 0.205 0.000 1.031 91 S CA 1.073 59.384 58.200 0.186 0.000 0.993 91 S CB -0.511 62.777 63.200 0.147 0.000 0.859 91 S HN 0.356 nan 8.310 nan 0.000 0.453 92 F N 3.129 123.113 119.950 0.056 0.000 2.065 92 F HA -0.132 4.452 4.527 0.095 0.000 0.298 92 F C 2.181 178.004 175.800 0.038 0.000 1.112 92 F CA 2.340 60.361 58.000 0.035 0.000 1.212 92 F CB -0.534 38.476 39.000 0.018 0.000 0.975 92 F HN 0.407 nan 8.300 nan 0.000 0.476 93 M N -1.615 118.010 119.600 0.043 0.000 2.502 93 M HA 0.408 4.940 4.480 0.087 0.000 0.243 93 M C 1.331 177.650 176.300 0.032 0.000 1.130 93 M CA 0.996 56.257 55.300 -0.065 0.000 1.055 93 M CB 0.098 32.698 32.600 -0.000 0.000 1.457 93 M HN 0.221 nan 8.290 nan 0.000 0.488 94 G N 1.334 110.193 108.800 0.099 0.000 2.149 94 G HA2 -0.238 3.774 3.960 0.087 0.000 0.235 94 G HA3 -0.238 3.774 3.960 0.087 0.000 0.235 94 G C -0.740 174.283 174.900 0.204 0.000 1.018 94 G CA 0.125 45.295 45.100 0.116 0.000 0.728 94 G HN 0.752 nan 8.290 nan 0.000 0.508 95 W N 1.882 123.213 121.300 0.051 0.000 2.362 95 W HA 0.508 5.209 4.660 0.069 0.000 0.316 95 W C 0.140 176.765 176.519 0.177 0.000 1.024 95 W CA -0.106 57.282 57.345 0.071 0.000 1.270 95 W CB 1.226 30.701 29.460 0.027 0.000 1.273 95 W HN 0.271 nan 8.180 nan 0.000 0.424 96 D N 3.548 123.800 120.400 -0.246 0.000 2.349 96 D HA 0.074 4.766 4.640 0.087 0.000 0.214 96 D C 0.416 176.554 176.300 -0.271 0.000 1.063 96 D CA 0.136 54.042 54.000 -0.157 0.000 0.847 96 D CB 0.347 41.057 40.800 -0.149 0.000 0.933 96 D HN 0.212 nan 8.370 nan 0.000 0.513 97 R N 0.147 120.278 120.500 -0.614 0.000 2.602 97 R HA 0.497 4.890 4.340 0.087 0.000 0.237 97 R C -2.422 174.026 176.300 0.247 0.000 1.219 97 R CA -1.986 53.928 56.100 -0.310 0.000 1.121 97 R CB 0.014 29.995 30.300 -0.532 0.000 1.408 97 R HN -0.038 nan 8.270 nan 0.000 0.559 98 P HA 0.020 nan 4.420 nan 0.000 0.267 98 P C -0.812 176.760 177.300 0.455 0.000 1.200 98 P CA 0.730 64.041 63.100 0.350 0.000 0.772 98 P CB 0.436 32.251 31.700 0.191 0.000 0.855 99 I N 2.647 123.407 120.570 0.316 0.000 2.499 99 I HA 0.340 4.562 4.170 0.087 0.000 0.288 99 I C -0.377 175.741 176.117 0.001 0.000 1.048 99 I CA -0.866 60.486 61.300 0.087 0.000 1.062 99 I CB 1.847 39.810 38.000 -0.063 0.000 1.238 99 I HN 0.173 nan 8.210 nan 0.000 0.426 100 L N 6.759 127.926 121.223 -0.094 0.000 2.295 100 L HA 0.616 5.008 4.340 0.087 0.000 0.285 100 L C -0.087 176.723 176.870 -0.101 0.000 1.035 100 L CA -0.032 54.719 54.840 -0.148 0.000 0.806 100 L CB 1.480 43.375 42.059 -0.274 0.000 1.214 100 L HN 0.708 nan 8.230 nan 0.000 0.426 101 T N -0.214 114.305 114.554 -0.059 0.000 2.829 101 T HA 0.506 4.908 4.350 0.087 0.000 0.280 101 T C -0.525 174.187 174.700 0.019 0.000 0.999 101 T CA -0.993 61.100 62.100 -0.012 0.000 0.983 101 T CB 1.405 70.283 68.868 0.016 0.000 0.968 101 T HN 0.620 nan 8.240 nan 0.000 0.446 102 D N 1.443 121.871 120.400 0.045 0.000 2.398 102 D HA 0.240 4.932 4.640 0.087 0.000 0.247 102 D C 1.425 177.788 176.300 0.104 0.000 1.227 102 D CA -0.461 53.580 54.000 0.068 0.000 0.980 102 D CB 0.473 41.310 40.800 0.061 0.000 1.106 102 D HN 0.498 nan 8.370 nan 0.000 0.493 103 S N -1.432 114.347 115.700 0.133 0.000 2.461 103 S HA 0.189 4.711 4.470 0.087 0.000 0.228 103 S C 1.855 176.624 174.600 0.281 0.000 1.005 103 S CA 0.470 58.809 58.200 0.232 0.000 0.942 103 S CB -0.604 62.782 63.200 0.310 0.000 0.776 103 S HN 1.274 nan 8.310 nan 0.000 0.514 104 G N 0.419 109.344 108.800 0.208 0.000 2.234 104 G HA2 -0.223 3.789 3.960 0.087 0.000 0.235 104 G HA3 -0.223 3.789 3.960 0.087 0.000 0.235 104 G C 1.068 176.053 174.900 0.141 0.000 0.997 104 G CA 0.137 45.360 45.100 0.205 0.000 0.623 104 G HN 0.986 nan 8.290 nan 0.000 0.514 105 G N -0.057 108.852 108.800 0.181 0.000 2.422 105 G HA2 -0.055 3.957 3.960 0.087 0.000 0.218 105 G HA3 -0.055 3.957 3.960 0.087 0.000 0.218 105 G C 1.387 176.221 174.900 -0.110 0.000 1.146 105 G CA 1.794 46.887 45.100 -0.011 0.000 0.769 105 G HN 0.775 nan 8.290 nan 0.000 0.547 106 Y N 1.135 121.329 120.300 -0.178 0.000 2.114 106 Y HA -0.122 4.480 4.550 0.087 0.000 0.284 106 Y C 2.997 178.740 175.900 -0.262 0.000 1.143 106 Y CA 2.224 60.214 58.100 -0.184 0.000 1.135 106 Y CB -0.148 38.232 38.460 -0.133 0.000 0.980 106 Y HN 0.260 nan 8.280 nan 0.000 0.499 107 Q N -0.753 118.928 119.800 -0.198 0.000 2.364 107 Q HA -0.119 4.273 4.340 0.087 0.000 0.207 107 Q C 2.232 177.588 176.000 -1.073 0.000 0.970 107 Q CA 1.160 56.638 55.803 -0.542 0.000 0.888 107 Q CB -0.037 28.468 28.738 -0.389 0.000 0.951 107 Q HN 0.413 nan 8.270 nan 0.000 0.469 108 V N 0.509 119.898 119.914 -0.874 0.000 2.323 108 V HA -0.208 3.965 4.120 0.087 0.000 0.244 108 V C 2.001 177.747 176.094 -0.580 0.000 1.041 108 V CA 1.258 63.012 62.300 -0.911 0.000 1.025 108 V CB -0.194 31.209 31.823 -0.699 0.000 0.656 108 V HN 0.414 nan 8.190 nan 0.000 0.451 109 M N -0.558 118.770 119.600 -0.453 0.000 2.476 109 M HA -0.011 4.521 4.480 0.087 0.000 0.262 109 M C 2.071 178.142 176.300 -0.381 0.000 1.079 109 M CA 1.144 56.240 55.300 -0.340 0.000 1.104 109 M CB -1.115 31.311 32.600 -0.290 0.000 1.409 109 M HN 0.334 nan 8.290 nan 0.000 0.467 110 S N 0.063 115.453 115.700 -0.518 0.000 2.444 110 S HA 0.142 4.664 4.470 0.087 0.000 0.223 110 S C 1.681 176.070 174.600 -0.350 0.000 1.054 110 S CA 0.377 58.312 58.200 -0.441 0.000 0.947 110 S CB 0.187 63.064 63.200 -0.538 0.000 0.850 110 S HN 0.252 nan 8.310 nan 0.000 0.527 111 L N 1.906 122.842 121.223 -0.480 0.000 2.463 111 L HA 0.316 4.708 4.340 0.087 0.000 0.219 111 L C 1.328 178.012 176.870 -0.311 0.000 1.088 111 L CA 0.356 54.926 54.840 -0.449 0.000 0.849 111 L CB -0.888 40.805 42.059 -0.611 0.000 1.012 111 L HN 0.273 nan 8.230 nan 0.000 0.468 112 S N -1.511 114.031 115.700 -0.263 0.000 2.669 112 S HA 0.541 5.063 4.470 0.087 0.000 0.270 112 S C 0.346 175.002 174.600 0.093 0.000 1.225 112 S CA -0.595 57.655 58.200 0.082 0.000 0.991 112 S CB 1.396 64.715 63.200 0.198 0.000 0.987 112 S HN 0.100 nan 8.310 nan 0.000 0.552 113 S N 0.614 116.433 115.700 0.198 0.000 2.638 113 S HA 0.550 5.072 4.470 0.087 0.000 0.298 113 S C -0.099 174.593 174.600 0.154 0.000 1.111 113 S CA -0.974 57.311 58.200 0.141 0.000 1.027 113 S CB 0.466 63.747 63.200 0.136 0.000 1.064 113 S HN 0.845 nan 8.310 nan 0.000 0.525 114 L N 0.977 122.262 121.223 0.103 0.000 3.879 114 L HA -0.167 4.225 4.340 0.087 0.000 0.481 114 L C 0.512 177.460 176.870 0.129 0.000 1.232 114 L CA 0.021 54.918 54.840 0.095 0.000 0.736 114 L CB -2.208 39.899 42.059 0.079 0.000 1.511 114 L HN 0.847 nan 8.230 nan 0.000 0.830 115 T N -1.743 112.887 114.554 0.126 0.000 2.738 115 T HA 0.294 4.697 4.350 0.087 0.000 0.293 115 T C 0.127 174.904 174.700 0.127 0.000 0.913 115 T CA -0.663 61.531 62.100 0.157 0.000 1.103 115 T CB 1.596 70.523 68.868 0.098 0.000 0.880 115 T HN 0.346 nan 8.240 nan 0.000 0.526 116 K N 3.734 124.223 120.400 0.148 0.000 2.281 116 K HA 0.221 4.593 4.320 0.087 0.000 0.272 116 K C -0.110 176.579 176.600 0.148 0.000 1.048 116 K CA -0.497 55.861 56.287 0.119 0.000 0.898 116 K CB 0.672 33.229 32.500 0.096 0.000 1.128 116 K HN 0.690 nan 8.250 nan 0.000 0.460 117 Q N 1.621 121.504 119.800 0.139 0.000 2.222 117 Q HA 0.371 4.763 4.340 0.087 0.000 0.252 117 Q C -0.645 175.459 176.000 0.172 0.000 0.926 117 Q CA -0.645 55.267 55.803 0.182 0.000 0.899 117 Q CB 1.968 30.803 28.738 0.163 0.000 1.250 117 Q HN 0.794 nan 8.270 nan 0.000 0.441 118 S N -0.527 115.318 115.700 0.242 0.000 2.727 118 S HA 0.192 4.714 4.470 0.087 0.000 0.278 118 S C 0.246 175.055 174.600 0.349 0.000 1.186 118 S CA -0.765 57.566 58.200 0.218 0.000 0.836 118 S CB 1.115 64.414 63.200 0.165 0.000 1.186 118 S HN 0.629 nan 8.310 nan 0.000 0.499 119 E N 0.536 120.907 120.200 0.285 0.000 2.274 119 E HA -0.035 4.368 4.350 0.087 0.000 0.194 119 E C 1.560 178.468 176.600 0.513 0.000 0.996 119 E CA 1.692 58.322 56.400 0.384 0.000 0.840 119 E CB -0.131 29.701 29.700 0.221 0.000 0.772 119 E HN 0.651 nan 8.360 nan 0.000 0.491 120 E N -0.682 119.696 120.200 0.296 0.000 2.112 120 E HA 0.112 4.514 4.350 0.087 0.000 0.190 120 E C 0.812 177.418 176.600 0.010 0.000 0.979 120 E CA 1.164 57.648 56.400 0.141 0.000 0.814 120 E CB 0.120 29.867 29.700 0.079 0.000 0.762 120 E HN 0.246 nan 8.360 nan 0.000 0.460 121 G N -1.507 107.375 108.800 0.137 0.000 2.513 121 G HA2 0.201 4.213 3.960 0.087 0.000 0.182 121 G HA3 0.201 4.213 3.960 0.087 0.000 0.182 121 G C -1.567 173.485 174.900 0.253 0.000 1.190 121 G CA -0.279 44.818 45.100 -0.005 0.000 0.987 121 G HN 0.398 nan 8.290 nan 0.000 0.479 122 V N 0.339 120.393 119.914 0.232 0.000 2.760 122 V HA 0.796 4.968 4.120 0.087 0.000 0.309 122 V C -0.597 175.698 176.094 0.334 0.000 1.077 122 V CA 0.012 62.498 62.300 0.311 0.000 0.910 122 V CB 1.919 33.965 31.823 0.370 0.000 1.008 122 V HN 1.040 nan 8.190 nan 0.000 0.424 123 T N 7.566 122.292 114.554 0.285 0.000 2.859 123 T HA 0.849 5.251 4.350 0.087 0.000 0.281 123 T C -0.933 173.963 174.700 0.327 0.000 1.005 123 T CA -0.059 62.163 62.100 0.203 0.000 1.025 123 T CB 0.988 69.908 68.868 0.086 0.000 0.977 123 T HN 0.815 nan 8.240 nan 0.000 0.458 124 F N -0.486 119.533 119.950 0.116 0.000 2.773 124 F HA 0.687 5.266 4.527 0.087 0.000 0.314 124 F C -1.401 174.488 175.800 0.149 0.000 1.160 124 F CA -1.453 56.626 58.000 0.131 0.000 0.920 124 F CB 1.255 40.353 39.000 0.164 0.000 1.323 124 F HN 0.182 nan 8.300 nan 0.000 0.457 125 K N 1.394 121.973 120.400 0.299 0.000 2.182 125 K HA 0.481 4.853 4.320 0.087 0.000 0.262 125 K C -0.440 176.400 176.600 0.400 0.000 0.957 125 K CA -0.943 55.463 56.287 0.198 0.000 0.842 125 K CB 1.976 34.551 32.500 0.125 0.000 1.099 125 K HN 0.792 nan 8.250 nan 0.000 0.438 126 S N 1.975 117.880 115.700 0.343 0.000 2.560 126 S HA -0.042 4.480 4.470 0.087 0.000 0.284 126 S C 1.222 176.003 174.600 0.301 0.000 1.327 126 S CA -0.445 57.986 58.200 0.385 0.000 1.055 126 S CB 0.286 63.635 63.200 0.248 0.000 0.868 126 S HN 0.736 nan 8.310 nan 0.000 0.506 127 H N 4.207 123.406 119.070 0.215 0.000 2.547 127 H HA 0.157 4.765 4.556 0.086 0.000 0.266 127 H C 0.747 176.140 175.328 0.109 0.000 0.988 127 H CA 0.032 56.173 56.048 0.155 0.000 1.147 127 H CB -0.143 29.720 29.762 0.168 0.000 1.365 127 H HN 0.421 nan 8.280 nan 0.000 0.589 128 L N 0.968 122.039 121.223 -0.253 0.000 2.639 128 L HA 0.132 4.524 4.340 0.087 0.000 0.183 128 L C 1.563 178.394 176.870 -0.065 0.000 1.308 128 L CA 1.328 56.037 54.840 -0.219 0.000 0.875 128 L CB -0.465 41.441 42.059 -0.255 0.000 1.189 128 L HN 0.061 nan 8.230 nan 0.000 0.523 129 D N -0.714 119.666 120.400 -0.032 0.000 2.348 129 D HA 0.228 4.920 4.640 0.087 0.000 0.211 129 D C 1.156 177.461 176.300 0.008 0.000 0.998 129 D CA 0.933 54.929 54.000 -0.007 0.000 0.873 129 D CB 0.228 41.025 40.800 -0.004 0.000 0.925 129 D HN 0.501 nan 8.370 nan 0.000 0.524 130 G N 0.685 109.505 108.800 0.033 0.000 2.147 130 G HA2 -0.295 3.717 3.960 0.087 0.000 0.244 130 G HA3 -0.295 3.717 3.960 0.087 0.000 0.244 130 G C 0.548 175.450 174.900 0.003 0.000 1.005 130 G CA 0.502 45.625 45.100 0.039 0.000 0.713 130 G HN 0.437 nan 8.290 nan 0.000 0.515 131 S N -1.326 114.366 115.700 -0.014 0.000 2.640 131 S HA 0.762 5.285 4.470 0.087 0.000 0.262 131 S C 0.312 174.754 174.600 -0.262 0.000 1.232 131 S CA -0.040 58.081 58.200 -0.132 0.000 0.988 131 S CB 1.719 64.832 63.200 -0.146 0.000 1.034 131 S HN 0.735 nan 8.310 nan 0.000 0.569 132 R N -0.121 120.062 120.500 -0.527 0.000 2.686 132 R HA 0.510 4.902 4.340 0.087 0.000 0.283 132 R C -1.380 174.319 176.300 -1.003 0.000 0.978 132 R CA -0.452 55.291 56.100 -0.594 0.000 0.897 132 R CB 1.074 31.188 30.300 -0.310 0.000 1.192 132 R HN 0.877 nan 8.270 nan 0.000 0.457 133 H N 3.256 121.938 119.070 -0.645 0.000 2.895 133 H HA 0.333 4.942 4.556 0.088 0.000 0.373 133 H C -1.178 173.844 175.328 -0.510 0.000 1.174 133 H CA -0.940 54.737 56.048 -0.617 0.000 1.144 133 H CB 2.162 31.473 29.762 -0.751 0.000 1.793 133 H HN 0.373 nan 8.280 nan 0.000 0.551 134 M N 3.208 122.755 119.600 -0.088 0.000 2.182 134 M HA 0.231 4.763 4.480 0.087 0.000 0.285 134 M C -1.904 174.416 176.300 0.034 0.000 0.956 134 M CA -0.790 54.513 55.300 0.004 0.000 0.878 134 M CB -0.287 32.296 32.600 -0.028 0.000 1.373 134 M HN 0.321 nan 8.290 nan 0.000 0.393 135 L N 3.579 124.902 121.223 0.166 0.000 2.380 135 L HA 0.728 5.120 4.340 0.087 0.000 0.273 135 L C -0.030 176.625 176.870 -0.359 0.000 1.138 135 L CA 0.791 55.616 54.840 -0.025 0.000 0.832 135 L CB 0.681 42.854 42.059 0.189 0.000 1.124 135 L HN 0.916 nan 8.230 nan 0.000 0.454 136 S N 3.392 118.676 115.700 -0.694 0.000 2.671 136 S HA 0.647 5.169 4.470 0.087 0.000 0.277 136 S C -2.422 171.518 174.600 -1.099 0.000 1.165 136 S CA -1.075 56.605 58.200 -0.867 0.000 0.822 136 S CB 1.516 64.457 63.200 -0.431 0.000 1.150 136 S HN 0.347 nan 8.310 nan 0.000 0.479 137 P HA -0.051 nan 4.420 nan 0.000 0.215 137 P C 0.869 178.025 177.300 -0.240 0.000 1.153 137 P CA 1.481 64.347 63.100 -0.390 0.000 0.853 137 P CB 0.001 31.574 31.700 -0.212 0.000 0.788 138 E N -1.099 118.969 120.200 -0.220 0.000 2.072 138 E HA -0.164 4.238 4.350 0.087 0.000 0.191 138 E C 2.128 178.652 176.600 -0.127 0.000 0.985 138 E CA 0.936 57.262 56.400 -0.123 0.000 0.801 138 E CB -0.565 29.077 29.700 -0.097 0.000 0.750 138 E HN -0.005 nan 8.360 nan 0.000 0.452 139 R N 0.455 120.840 120.500 -0.192 0.000 2.092 139 R HA 0.010 4.402 4.340 0.087 0.000 0.231 139 R C 2.252 178.473 176.300 -0.132 0.000 1.119 139 R CA 1.631 57.644 56.100 -0.146 0.000 0.970 139 R CB -0.844 29.363 30.300 -0.155 0.000 0.864 139 R HN 0.150 nan 8.270 nan 0.000 0.440 140 S N -0.257 115.304 115.700 -0.232 0.000 2.356 140 S HA -0.040 4.482 4.470 0.087 0.000 0.223 140 S C 1.835 176.439 174.600 0.005 0.000 1.032 140 S CA 1.204 59.329 58.200 -0.124 0.000 1.005 140 S CB -0.220 62.868 63.200 -0.186 0.000 0.867 140 S HN 0.309 nan 8.310 nan 0.000 0.449 141 I N 1.988 122.568 120.570 0.017 0.000 2.226 141 I HA -0.106 4.116 4.170 0.087 0.000 0.245 141 I C 2.567 178.744 176.117 0.100 0.000 1.100 141 I CA 1.486 62.848 61.300 0.103 0.000 1.374 141 I CB -1.544 36.531 38.000 0.125 0.000 1.057 141 I HN 0.552 nan 8.210 nan 0.000 0.413 142 E N 1.159 121.387 120.200 0.047 0.000 2.077 142 E HA -0.197 4.205 4.350 0.087 0.000 0.193 142 E C 2.424 179.080 176.600 0.093 0.000 0.989 142 E CA 1.086 57.526 56.400 0.067 0.000 0.800 142 E CB 0.019 29.730 29.700 0.017 0.000 0.746 142 E HN 0.425 nan 8.360 nan 0.000 0.452 143 I N 0.894 121.492 120.570 0.047 0.000 2.226 143 I HA -0.300 3.922 4.170 0.087 0.000 0.245 143 I C 2.532 178.677 176.117 0.045 0.000 1.100 143 I CA 1.263 62.583 61.300 0.032 0.000 1.374 143 I CB -0.268 37.742 38.000 0.017 0.000 1.057 143 I HN 0.215 nan 8.210 nan 0.000 0.413 144 Q N -0.519 119.328 119.800 0.078 0.000 2.167 144 Q HA -0.270 4.122 4.340 0.087 0.000 0.202 144 Q C 2.072 178.131 176.000 0.100 0.000 0.970 144 Q CA 1.646 57.502 55.803 0.089 0.000 0.855 144 Q CB -0.297 28.513 28.738 0.119 0.000 0.911 144 Q HN 0.587 nan 8.270 nan 0.000 0.438 145 H N 0.728 119.821 119.070 0.037 0.000 2.357 145 H HA -0.031 4.578 4.556 0.088 0.000 0.301 145 H C 1.772 177.106 175.328 0.010 0.000 1.082 145 H CA 1.288 57.346 56.048 0.017 0.000 1.342 145 H CB -0.146 29.607 29.762 -0.016 0.000 1.389 145 H HN 0.107 nan 8.280 nan 0.000 0.511 146 L N -0.043 121.091 121.223 -0.147 0.000 2.131 146 L HA -0.153 4.240 4.340 0.087 0.000 0.210 146 L C 2.325 179.103 176.870 -0.155 0.000 1.092 146 L CA 0.929 55.656 54.840 -0.188 0.000 0.759 146 L CB -0.301 41.720 42.059 -0.062 0.000 0.903 146 L HN 0.349 nan 8.230 nan 0.000 0.435 147 L N -0.596 120.574 121.223 -0.088 0.000 2.291 147 L HA 0.008 4.400 4.340 0.087 0.000 0.214 147 L C 1.468 178.324 176.870 -0.024 0.000 1.120 147 L CA 0.767 55.574 54.840 -0.056 0.000 0.799 147 L CB -0.580 41.464 42.059 -0.026 0.000 0.925 147 L HN 0.511 nan 8.230 nan 0.000 0.446 148 G N 0.268 109.045 108.800 -0.039 0.000 2.142 148 G HA2 -0.272 3.740 3.960 0.087 0.000 0.225 148 G HA3 -0.272 3.740 3.960 0.087 0.000 0.225 148 G C 0.323 175.325 174.900 0.171 0.000 1.015 148 G CA 0.349 45.473 45.100 0.040 0.000 0.716 148 G HN 0.308 nan 8.290 nan 0.000 0.508 149 S N -0.531 115.239 115.700 0.118 0.000 2.558 149 S HA 0.291 4.813 4.470 0.087 0.000 0.288 149 S C 1.407 176.112 174.600 0.176 0.000 1.318 149 S CA 0.712 58.995 58.200 0.138 0.000 1.056 149 S CB 0.473 63.725 63.200 0.087 0.000 0.853 149 S HN 0.297 nan 8.310 nan 0.000 0.505 150 D N 2.818 123.326 120.400 0.180 0.000 2.201 150 D HA 0.141 4.833 4.640 0.087 0.000 0.209 150 D C 0.212 176.573 176.300 0.103 0.000 0.961 150 D CA 0.961 55.056 54.000 0.158 0.000 0.861 150 D CB 0.201 41.104 40.800 0.171 0.000 0.997 150 D HN 0.496 nan 8.370 nan 0.000 0.486 151 I N 2.188 122.756 120.570 -0.003 0.000 2.382 151 I HA 0.155 4.377 4.170 0.087 0.000 0.285 151 I C -0.572 175.458 176.117 -0.146 0.000 1.007 151 I CA -0.580 60.612 61.300 -0.180 0.000 1.142 151 I CB 2.381 40.099 38.000 -0.470 0.000 1.289 151 I HN -0.348 nan 8.210 nan 0.000 0.453 152 V N 6.796 126.673 119.914 -0.063 0.000 2.439 152 V HA 0.367 4.539 4.120 0.087 0.000 0.282 152 V C 0.404 176.479 176.094 -0.032 0.000 1.039 152 V CA -0.540 61.773 62.300 0.023 0.000 0.913 152 V CB 1.469 33.414 31.823 0.203 0.000 0.983 152 V HN 0.575 nan 8.190 nan 0.000 0.460 153 M N 3.780 123.388 119.600 0.015 0.000 2.233 153 M HA 0.501 5.033 4.480 0.087 0.000 0.355 153 M C 0.364 176.708 176.300 0.073 0.000 1.191 153 M CA -0.475 54.846 55.300 0.035 0.000 1.101 153 M CB 1.153 33.785 32.600 0.054 0.000 1.592 153 M HN 0.741 nan 8.290 nan 0.000 0.461 154 A N 3.299 126.141 122.820 0.035 0.000 2.445 154 A HA 0.267 4.639 4.320 0.087 0.000 0.242 154 A C -0.503 177.180 177.584 0.166 0.000 1.075 154 A CA -0.250 51.846 52.037 0.098 0.000 0.777 154 A CB -0.040 18.961 19.000 0.002 0.000 1.013 154 A HN 0.738 nan 8.150 nan 0.000 0.493 155 F N 2.853 122.850 119.950 0.078 0.000 2.445 155 F HA 0.403 4.982 4.527 0.086 0.000 0.359 155 F C 0.250 176.199 175.800 0.249 0.000 1.101 155 F CA -0.099 57.959 58.000 0.096 0.000 1.177 155 F CB 0.499 39.493 39.000 -0.011 0.000 1.110 155 F HN 0.767 nan 8.300 nan 0.000 0.522 156 D N 3.546 123.826 120.400 -0.200 0.000 2.687 156 D HA 0.248 4.940 4.640 0.087 0.000 0.264 156 D C -1.525 174.706 176.300 -0.115 0.000 1.091 156 D CA -0.818 53.184 54.000 0.003 0.000 1.123 156 D CB 1.144 41.927 40.800 -0.028 0.000 1.407 156 D HN 0.565 nan 8.370 nan 0.000 0.591 157 E N -0.327 119.819 120.200 -0.090 0.000 2.145 157 E HA 0.377 4.779 4.350 0.087 0.000 0.262 157 E C -1.165 175.379 176.600 -0.092 0.000 0.883 157 E CA -0.801 55.526 56.400 -0.122 0.000 0.748 157 E CB 1.081 30.611 29.700 -0.283 0.000 1.140 157 E HN 0.503 nan 8.360 nan 0.000 0.417 158 C N 4.042 123.313 119.300 -0.049 0.000 2.637 158 C HA 0.284 4.797 4.460 0.087 0.000 0.418 158 C C 0.309 175.297 174.990 -0.003 0.000 1.319 158 C CA 0.026 59.047 59.018 0.005 0.000 1.949 158 C CB -0.292 27.519 27.740 0.118 0.000 2.639 158 C HN 0.698 nan 8.230 nan 0.000 0.594 159 T N 8.291 122.855 114.554 0.016 0.000 2.743 159 T HA 0.358 4.760 4.350 0.087 0.000 0.293 159 T C -2.288 172.447 174.700 0.058 0.000 0.945 159 T CA -0.387 61.729 62.100 0.027 0.000 1.030 159 T CB 0.951 69.844 68.868 0.043 0.000 0.912 159 T HN 0.606 nan 8.240 nan 0.000 0.483 160 P HA 0.181 nan 4.420 nan 0.000 0.269 160 P C -1.227 176.135 177.300 0.103 0.000 1.209 160 P CA -0.448 62.688 63.100 0.060 0.000 0.776 160 P CB 0.340 32.049 31.700 0.015 0.000 0.876 161 Y N 3.917 124.218 120.300 0.002 0.000 2.341 161 Y HA 0.457 5.059 4.550 0.087 0.000 0.337 161 Y C -1.911 173.989 175.900 -0.000 0.000 1.014 161 Y CA -2.132 55.967 58.100 -0.002 0.000 1.111 161 Y CB 0.795 39.248 38.460 -0.012 0.000 1.194 161 Y HN 0.364 nan 8.280 nan 0.000 0.462 162 P HA 0.590 nan 4.420 nan 0.000 0.279 162 P C -1.784 175.349 177.300 -0.279 0.000 1.252 162 P CA -0.550 62.032 63.100 -0.864 0.000 0.811 162 P CB 1.748 32.978 31.700 -0.784 0.000 1.035 163 A N 1.044 123.780 122.820 -0.139 0.000 2.371 163 A HA 0.623 4.995 4.320 0.087 0.000 0.311 163 A C 0.299 177.990 177.584 0.179 0.000 1.068 163 A CA -0.546 51.518 52.037 0.046 0.000 0.744 163 A CB 0.961 20.033 19.000 0.119 0.000 1.239 163 A HN 0.663 nan 8.150 nan 0.000 0.435 164 T N 0.446 115.055 114.554 0.092 0.000 2.899 164 T HA 0.404 4.807 4.350 0.087 0.000 0.295 164 T C -1.907 172.756 174.700 -0.063 0.000 1.033 164 T CA -1.192 60.934 62.100 0.043 0.000 1.084 164 T CB 0.745 69.598 68.868 -0.026 0.000 0.979 164 T HN 0.267 nan 8.240 nan 0.000 0.532 165 P HA -0.149 nan 4.420 nan 0.000 0.216 165 P C 1.918 179.022 177.300 -0.327 0.000 1.153 165 P CA 1.274 63.929 63.100 -0.741 0.000 0.858 165 P CB -0.041 31.216 31.700 -0.738 0.000 0.789 166 S N -0.956 114.626 115.700 -0.196 0.000 2.387 166 S HA -0.119 4.403 4.470 0.087 0.000 0.226 166 S C 1.974 176.525 174.600 -0.080 0.000 1.026 166 S CA 0.924 59.051 58.200 -0.122 0.000 0.972 166 S CB -0.488 62.657 63.200 -0.093 0.000 0.814 166 S HN 0.002 nan 8.310 nan 0.000 0.477 167 R N 0.595 121.061 120.500 -0.056 0.000 2.090 167 R HA 0.124 4.516 4.340 0.087 0.000 0.228 167 R C 2.684 178.979 176.300 -0.009 0.000 1.110 167 R CA 1.119 57.202 56.100 -0.029 0.000 0.973 167 R CB -0.584 29.707 30.300 -0.014 0.000 0.869 167 R HN 0.517 nan 8.270 nan 0.000 0.440 168 A N 1.388 124.228 122.820 0.032 0.000 1.930 168 A HA -0.077 4.295 4.320 0.087 0.000 0.217 168 A C 2.354 179.961 177.584 0.037 0.000 1.175 168 A CA 1.605 53.701 52.037 0.099 0.000 0.627 168 A CB -0.480 18.710 19.000 0.316 0.000 0.815 168 A HN 0.373 nan 8.150 nan 0.000 0.443 169 A N -0.563 122.244 122.820 -0.022 0.000 1.898 169 A HA -0.039 4.333 4.320 0.087 0.000 0.216 169 A C 2.443 179.997 177.584 -0.050 0.000 1.181 169 A CA 1.980 53.994 52.037 -0.040 0.000 0.620 169 A CB -0.829 18.126 19.000 -0.075 0.000 0.819 169 A HN 0.442 nan 8.150 nan 0.000 0.442 170 S N 0.040 115.704 115.700 -0.060 0.000 2.368 170 S HA -0.116 4.406 4.470 0.087 0.000 0.225 170 S C 2.303 176.837 174.600 -0.110 0.000 1.030 170 S CA 1.502 59.656 58.200 -0.077 0.000 0.999 170 S CB -0.303 62.855 63.200 -0.070 0.000 0.844 170 S HN 0.605 nan 8.310 nan 0.000 0.459 171 S N 1.303 116.943 115.700 -0.098 0.000 2.368 171 S HA 0.015 4.538 4.470 0.087 0.000 0.224 171 S C 1.906 176.421 174.600 -0.142 0.000 1.029 171 S CA 0.932 59.049 58.200 -0.139 0.000 0.988 171 S CB -0.301 62.847 63.200 -0.088 0.000 0.838 171 S HN 0.401 nan 8.310 nan 0.000 0.462 172 M N 1.766 121.321 119.600 -0.076 0.000 2.117 172 M HA -0.096 4.436 4.480 0.087 0.000 0.262 172 M C 1.657 177.915 176.300 -0.071 0.000 1.065 172 M CA 1.713 56.982 55.300 -0.052 0.000 1.114 172 M CB -0.829 31.769 32.600 -0.004 0.000 1.361 172 M HN 0.278 nan 8.290 nan 0.000 0.408 173 E N -0.341 119.812 120.200 -0.079 0.000 2.072 173 E HA -0.226 4.176 4.350 0.087 0.000 0.191 173 E C 2.135 178.658 176.600 -0.128 0.000 0.985 173 E CA 1.389 57.743 56.400 -0.075 0.000 0.801 173 E CB -0.242 29.419 29.700 -0.064 0.000 0.750 173 E HN 0.525 nan 8.360 nan 0.000 0.452 174 R N 0.627 120.986 120.500 -0.234 0.000 2.075 174 R HA -0.087 4.305 4.340 0.087 0.000 0.232 174 R C 2.227 178.220 176.300 -0.513 0.000 1.126 174 R CA 1.604 57.434 56.100 -0.449 0.000 0.963 174 R CB -0.088 29.826 30.300 -0.643 0.000 0.858 174 R HN -0.033 nan 8.270 nan 0.000 0.435 175 S N 0.408 115.908 115.700 -0.334 0.000 2.382 175 S HA -0.103 4.419 4.470 0.087 0.000 0.228 175 S C 1.798 176.417 174.600 0.032 0.000 1.027 175 S CA 1.310 59.433 58.200 -0.129 0.000 0.991 175 S CB -0.054 63.093 63.200 -0.089 0.000 0.823 175 S HN 0.305 nan 8.310 nan 0.000 0.469 176 M N 0.972 120.578 119.600 0.009 0.000 2.254 176 M HA 0.067 4.599 4.480 0.087 0.000 0.265 176 M C 1.965 178.345 176.300 0.134 0.000 1.066 176 M CA 1.181 56.530 55.300 0.081 0.000 1.123 176 M CB -1.109 31.525 32.600 0.056 0.000 1.388 176 M HN 0.248 nan 8.290 nan 0.000 0.425 177 R N -1.277 119.284 120.500 0.101 0.000 2.090 177 R HA -0.151 4.241 4.340 0.087 0.000 0.228 177 R C 1.996 178.509 176.300 0.356 0.000 1.110 177 R CA 1.096 57.301 56.100 0.174 0.000 0.973 177 R CB -0.196 30.176 30.300 0.121 0.000 0.869 177 R HN 0.365 nan 8.270 nan 0.000 0.440 178 W N 0.503 121.871 121.300 0.113 0.000 2.519 178 W HA 0.113 4.825 4.660 0.087 0.000 0.266 178 W C 2.183 178.803 176.519 0.169 0.000 1.253 178 W CA 0.309 57.746 57.345 0.154 0.000 1.274 178 W CB -0.590 28.977 29.460 0.177 0.000 1.114 178 W HN 0.154 nan 8.180 nan 0.000 0.596 179 A N 0.114 123.157 122.820 0.372 0.000 1.929 179 A HA -0.153 4.219 4.320 0.087 0.000 0.216 179 A C 2.026 179.839 177.584 0.382 0.000 1.176 179 A CA 1.903 54.150 52.037 0.349 0.000 0.628 179 A CB -0.478 18.699 19.000 0.295 0.000 0.816 179 A HN 0.069 nan 8.150 nan 0.000 0.444 180 K N 0.352 120.923 120.400 0.284 0.000 2.057 180 K HA -0.039 4.334 4.320 0.087 0.000 0.206 180 K C 2.027 178.726 176.600 0.166 0.000 1.050 180 K CA 1.520 57.922 56.287 0.191 0.000 0.935 180 K CB -0.331 32.259 32.500 0.150 0.000 0.715 180 K HN 0.445 nan 8.250 nan 0.000 0.439 181 R N -0.252 120.364 120.500 0.193 0.000 2.092 181 R HA 0.000 4.392 4.340 0.087 0.000 0.231 181 R C 2.391 178.771 176.300 0.134 0.000 1.119 181 R CA 1.545 57.730 56.100 0.142 0.000 0.970 181 R CB -0.281 30.098 30.300 0.131 0.000 0.864 181 R HN 0.124 nan 8.270 nan 0.000 0.440 182 S N 0.576 116.389 115.700 0.188 0.000 2.356 182 S HA -0.159 4.363 4.470 0.087 0.000 0.223 182 S C 1.812 176.534 174.600 0.204 0.000 1.032 182 S CA 1.382 59.701 58.200 0.197 0.000 1.005 182 S CB -0.212 63.136 63.200 0.247 0.000 0.867 182 S HN 0.192 nan 8.310 nan 0.000 0.449 183 R N 2.195 122.809 120.500 0.190 0.000 2.080 183 R HA -0.116 4.276 4.340 0.087 0.000 0.236 183 R C 1.377 177.742 176.300 0.109 0.000 1.137 183 R CA 2.096 58.240 56.100 0.073 0.000 0.943 183 R CB -1.162 29.071 30.300 -0.111 0.000 0.846 183 R HN 0.243 nan 8.270 nan 0.000 0.431 184 D N 0.089 120.542 120.400 0.088 0.000 2.144 184 D HA -0.081 4.611 4.640 0.087 0.000 0.199 184 D C 1.731 178.078 176.300 0.079 0.000 0.984 184 D CA 1.756 55.799 54.000 0.071 0.000 0.834 184 D CB -0.461 40.371 40.800 0.053 0.000 0.955 184 D HN 0.405 nan 8.370 nan 0.000 0.465 185 A N 0.349 123.226 122.820 0.094 0.000 1.902 185 A HA -0.158 4.214 4.320 0.087 0.000 0.217 185 A C 2.117 179.754 177.584 0.088 0.000 1.181 185 A CA 0.973 53.051 52.037 0.068 0.000 0.623 185 A CB -0.989 18.047 19.000 0.060 0.000 0.818 185 A HN 0.252 nan 8.150 nan 0.000 0.443 186 F N 1.220 121.169 119.950 -0.002 0.000 2.102 186 F HA -0.187 4.392 4.527 0.086 0.000 0.298 186 F C 1.737 177.522 175.800 -0.026 0.000 1.105 186 F CA 2.176 60.174 58.000 -0.004 0.000 1.239 186 F CB -0.124 38.895 39.000 0.031 0.000 0.991 186 F HN 0.228 nan 8.300 nan 0.000 0.474 187 D N -0.393 120.126 120.400 0.198 0.000 2.178 187 D HA -0.125 4.567 4.640 0.087 0.000 0.201 187 D C 2.327 178.605 176.300 -0.036 0.000 0.980 187 D CA 1.362 55.405 54.000 0.072 0.000 0.842 187 D CB -0.374 40.485 40.800 0.098 0.000 0.948 187 D HN 0.236 nan 8.370 nan 0.000 0.472 188 S N -0.257 115.420 115.700 -0.038 0.000 2.515 188 S HA -0.034 4.488 4.470 0.087 0.000 0.231 188 S C 1.157 175.689 174.600 -0.113 0.000 0.987 188 S CA 0.017 58.181 58.200 -0.060 0.000 0.936 188 S CB 0.278 63.455 63.200 -0.039 0.000 0.766 188 S HN 0.137 nan 8.310 nan 0.000 0.528 189 R N 1.786 122.175 120.500 -0.185 0.000 2.346 189 R HA 0.231 4.623 4.340 0.087 0.000 0.309 189 R C 0.735 176.872 176.300 -0.271 0.000 1.119 189 R CA -0.207 55.733 56.100 -0.266 0.000 1.112 189 R CB 0.129 30.189 30.300 -0.399 0.000 1.132 189 R HN 0.135 nan 8.270 nan 0.000 0.538 190 K N 1.377 121.672 120.400 -0.176 0.000 2.052 190 K HA -0.310 4.063 4.320 0.087 0.000 0.215 190 K C 1.472 177.992 176.600 -0.134 0.000 1.053 190 K CA 2.204 58.412 56.287 -0.132 0.000 0.934 190 K CB 0.027 32.479 32.500 -0.080 0.000 0.717 190 K HN 0.602 nan 8.250 nan 0.000 0.450 191 E N 0.985 121.113 120.200 -0.120 0.000 2.085 191 E HA -0.283 4.119 4.350 0.087 0.000 0.194 191 E C 2.249 178.801 176.600 -0.080 0.000 0.994 191 E CA 1.410 57.777 56.400 -0.056 0.000 0.801 191 E CB 0.066 29.787 29.700 0.034 0.000 0.743 191 E HN 0.332 nan 8.360 nan 0.000 0.453 192 Q N -0.285 119.394 119.800 -0.202 0.000 2.083 192 Q HA -0.110 4.282 4.340 0.087 0.000 0.198 192 Q C 2.052 177.722 176.000 -0.550 0.000 0.969 192 Q CA 1.257 56.879 55.803 -0.301 0.000 0.838 192 Q CB -0.137 28.334 28.738 -0.445 0.000 0.900 192 Q HN 0.324 nan 8.270 nan 0.000 0.436 193 A N 0.644 123.097 122.820 -0.611 0.000 1.972 193 A HA -0.194 4.178 4.320 0.087 0.000 0.219 193 A C 1.633 179.176 177.584 -0.067 0.000 1.169 193 A CA 1.595 53.379 52.037 -0.423 0.000 0.635 193 A CB -0.327 18.537 19.000 -0.226 0.000 0.810 193 A HN 0.503 nan 8.150 nan 0.000 0.446 194 E N -0.722 119.438 120.200 -0.066 0.000 2.318 194 E HA -0.007 4.395 4.350 0.087 0.000 0.193 194 E C 0.948 177.575 176.600 0.044 0.000 0.998 194 E CA 0.560 56.965 56.400 0.008 0.000 0.859 194 E CB 0.080 29.776 29.700 -0.006 0.000 0.812 194 E HN 0.576 nan 8.360 nan 0.000 0.492 195 N N -0.373 118.350 118.700 0.038 0.000 2.257 195 N HA 0.140 4.933 4.740 0.087 0.000 0.200 195 N C 0.020 175.603 175.510 0.121 0.000 1.163 195 N CA 0.178 53.270 53.050 0.069 0.000 0.891 195 N CB 1.224 39.736 38.487 0.042 0.000 1.067 195 N HN -0.038 nan 8.380 nan 0.000 0.497 196 A N 0.490 123.406 122.820 0.159 0.000 2.309 196 A HA 0.886 5.258 4.320 0.087 0.000 0.317 196 A C -0.755 177.074 177.584 0.408 0.000 1.134 196 A CA -0.450 51.746 52.037 0.265 0.000 0.866 196 A CB 1.303 20.473 19.000 0.283 0.000 1.329 196 A HN 0.106 nan 8.150 nan 0.000 0.477 197 A N -0.430 122.570 122.820 0.300 0.000 2.384 197 A HA 0.768 5.140 4.320 0.087 0.000 0.312 197 A C -1.156 176.339 177.584 -0.148 0.000 1.113 197 A CA -0.512 51.561 52.037 0.059 0.000 0.779 197 A CB 1.203 20.132 19.000 -0.118 0.000 1.307 197 A HN 0.981 nan 8.150 nan 0.000 0.436 198 L N 1.362 122.357 121.223 -0.380 0.000 2.381 198 L HA 0.615 5.007 4.340 0.087 0.000 0.274 198 L C -1.807 175.123 176.870 0.099 0.000 0.988 198 L CA -0.476 54.130 54.840 -0.389 0.000 0.824 198 L CB 1.402 42.905 42.059 -0.926 0.000 1.263 198 L HN 0.678 nan 8.230 nan 0.000 0.410 199 F N 1.798 121.594 119.950 -0.257 0.000 2.443 199 F HA 0.622 5.202 4.527 0.088 0.000 0.335 199 F C 0.908 176.347 175.800 -0.600 0.000 1.104 199 F CA -1.074 56.719 58.000 -0.346 0.000 1.013 199 F CB 2.003 40.885 39.000 -0.198 0.000 1.136 199 F HN 0.378 nan 8.300 nan 0.000 0.470 200 G N 2.817 111.018 108.800 -0.999 0.000 2.437 200 G HA2 0.659 4.671 3.960 0.087 0.000 0.319 200 G HA3 0.659 4.671 3.960 0.087 0.000 0.319 200 G C -1.046 173.536 174.900 -0.530 0.000 1.158 200 G CA -0.606 43.659 45.100 -1.392 0.000 0.899 200 G HN 0.522 nan 8.290 nan 0.000 0.502 201 I N 0.585 120.950 120.570 -0.342 0.000 2.418 201 I HA 0.236 4.458 4.170 0.087 0.000 0.287 201 I C 0.126 176.183 176.117 -0.100 0.000 1.008 201 I CA -0.558 60.641 61.300 -0.167 0.000 1.104 201 I CB 2.061 39.979 38.000 -0.136 0.000 1.264 201 I HN 0.418 nan 8.210 nan 0.000 0.438 202 Q N 5.921 125.684 119.800 -0.062 0.000 2.304 202 Q HA 0.239 4.631 4.340 0.087 0.000 0.260 202 Q C -0.873 175.107 176.000 -0.033 0.000 0.965 202 Q CA -0.181 55.604 55.803 -0.030 0.000 0.898 202 Q CB 1.130 29.855 28.738 -0.021 0.000 1.196 202 Q HN 0.527 nan 8.270 nan 0.000 0.402 203 Q N 1.185 120.979 119.800 -0.011 0.000 2.962 203 Q HA 0.568 4.960 4.340 0.087 0.000 0.282 203 Q C 0.031 176.054 176.000 0.039 0.000 1.058 203 Q CA 0.010 55.813 55.803 -0.000 0.000 0.854 203 Q CB 1.763 30.493 28.738 -0.013 0.000 1.441 203 Q HN 0.961 nan 8.270 nan 0.000 0.497 204 G N -0.392 108.448 108.800 0.067 0.000 2.198 204 G HA2 -0.173 3.839 3.960 0.087 0.000 0.156 204 G HA3 -0.173 3.839 3.960 0.087 0.000 0.156 204 G C 0.359 175.368 174.900 0.181 0.000 1.012 204 G CA 0.900 46.081 45.100 0.135 0.000 0.692 204 G HN 0.759 nan 8.290 nan 0.000 0.492 205 S N -2.128 113.632 115.700 0.100 0.000 3.938 205 S HA -0.373 4.149 4.470 0.087 0.000 0.624 205 S C 1.896 176.445 174.600 -0.086 0.000 2.186 205 S CA 3.520 61.735 58.200 0.026 0.000 4.144 205 S CB -1.240 61.997 63.200 0.062 0.000 0.230 205 S HN 2.005 nan 8.310 nan 0.000 0.755 206 V N -0.081 119.605 119.914 -0.381 0.000 3.596 206 V HA 0.519 4.692 4.120 0.087 0.000 0.289 206 V C 0.339 176.263 176.094 -0.282 0.000 1.336 206 V CA 0.379 62.500 62.300 -0.298 0.000 1.137 206 V CB -0.711 30.949 31.823 -0.271 0.000 0.966 206 V HN 0.461 nan 8.190 nan 0.000 0.428 207 F N 1.347 121.393 119.950 0.161 0.000 2.411 207 F HA 0.486 5.065 4.527 0.087 0.000 0.355 207 F C 1.597 177.401 175.800 0.007 0.000 1.117 207 F CA -0.721 57.317 58.000 0.064 0.000 1.139 207 F CB 1.190 40.202 39.000 0.019 0.000 1.120 207 F HN 0.107 nan 8.300 nan 0.000 0.493 208 E N 2.865 122.998 120.200 -0.112 0.000 2.085 208 E HA -0.264 4.138 4.350 0.087 0.000 0.194 208 E C 1.928 178.433 176.600 -0.158 0.000 0.994 208 E CA 1.743 57.857 56.400 -0.478 0.000 0.801 208 E CB 0.067 29.154 29.700 -1.021 0.000 0.743 208 E HN 0.749 nan 8.360 nan 0.000 0.453 209 N N 0.681 119.340 118.700 -0.069 0.000 2.188 209 N HA -0.186 4.606 4.740 0.087 0.000 0.184 209 N C 1.832 177.347 175.510 0.009 0.000 1.018 209 N CA 0.968 53.996 53.050 -0.035 0.000 0.858 209 N CB -0.455 38.011 38.487 -0.036 0.000 0.989 209 N HN 0.178 nan 8.380 nan 0.000 0.426 210 L N 1.120 122.382 121.223 0.065 0.000 2.056 210 L HA 0.059 4.451 4.340 0.087 0.000 0.207 210 L C 2.660 179.576 176.870 0.077 0.000 1.078 210 L CA 1.175 56.063 54.840 0.079 0.000 0.749 210 L CB -0.750 41.399 42.059 0.150 0.000 0.901 210 L HN 0.102 nan 8.230 nan 0.000 0.433 211 R N -0.666 119.898 120.500 0.106 0.000 2.096 211 R HA -0.187 4.205 4.340 0.087 0.000 0.235 211 R C 2.180 178.517 176.300 0.062 0.000 1.127 211 R CA 1.125 57.290 56.100 0.108 0.000 0.968 211 R CB -0.506 29.924 30.300 0.216 0.000 0.861 211 R HN 0.385 nan 8.270 nan 0.000 0.440 212 Q N 1.087 120.910 119.800 0.038 0.000 2.079 212 Q HA -0.117 4.276 4.340 0.087 0.000 0.200 212 Q C 1.943 177.948 176.000 0.009 0.000 0.974 212 Q CA 1.639 57.449 55.803 0.012 0.000 0.840 212 Q CB -0.021 28.710 28.738 -0.011 0.000 0.898 212 Q HN 0.374 nan 8.270 nan 0.000 0.430 213 Q N -0.864 118.944 119.800 0.013 0.000 2.124 213 Q HA -0.125 4.267 4.340 0.087 0.000 0.202 213 Q C 2.188 178.201 176.000 0.023 0.000 0.977 213 Q CA 1.423 57.234 55.803 0.013 0.000 0.850 213 Q CB -0.225 28.518 28.738 0.009 0.000 0.901 213 Q HN 0.342 nan 8.270 nan 0.000 0.429 214 S N 0.209 115.925 115.700 0.027 0.000 2.355 214 S HA -0.149 4.373 4.470 0.087 0.000 0.222 214 S C 2.016 176.637 174.600 0.036 0.000 1.031 214 S CA 1.061 59.281 58.200 0.032 0.000 0.993 214 S CB -0.213 63.004 63.200 0.028 0.000 0.859 214 S HN 0.456 nan 8.310 nan 0.000 0.453 215 A N 1.574 124.402 122.820 0.013 0.000 1.883 215 A HA -0.144 4.228 4.320 0.087 0.000 0.217 215 A C 1.886 179.463 177.584 -0.011 0.000 1.186 215 A CA 2.055 54.079 52.037 -0.022 0.000 0.624 215 A CB -0.994 17.974 19.000 -0.053 0.000 0.822 215 A HN 0.565 nan 8.150 nan 0.000 0.444 216 D N 0.007 120.409 120.400 0.004 0.000 2.117 216 D HA -0.039 4.653 4.640 0.087 0.000 0.197 216 D C 2.234 178.564 176.300 0.050 0.000 0.987 216 D CA 1.534 55.542 54.000 0.014 0.000 0.829 216 D CB -0.497 40.310 40.800 0.011 0.000 0.961 216 D HN 0.431 nan 8.370 nan 0.000 0.460 217 A N 0.540 123.400 122.820 0.066 0.000 1.902 217 A HA -0.135 4.237 4.320 0.087 0.000 0.217 217 A C 2.115 179.803 177.584 0.173 0.000 1.181 217 A CA 0.912 53.008 52.037 0.098 0.000 0.623 217 A CB -0.581 18.471 19.000 0.087 0.000 0.818 217 A HN 0.131 nan 8.150 nan 0.000 0.443 218 L N -0.450 120.902 121.223 0.216 0.000 2.027 218 L HA -0.072 4.320 4.340 0.087 0.000 0.206 218 L C 2.946 180.119 176.870 0.505 0.000 1.074 218 L CA 1.927 57.021 54.840 0.424 0.000 0.745 218 L CB -1.100 41.176 42.059 0.362 0.000 0.898 218 L HN 0.395 nan 8.230 nan 0.000 0.433 219 A N -1.031 121.944 122.820 0.257 0.000 1.930 219 A HA -0.216 4.157 4.320 0.087 0.000 0.217 219 A C 2.259 179.925 177.584 0.136 0.000 1.175 219 A CA 1.559 53.696 52.037 0.167 0.000 0.627 219 A CB -0.469 18.520 19.000 -0.018 0.000 0.815 219 A HN 0.422 nan 8.150 nan 0.000 0.443 220 E N 0.507 120.771 120.200 0.107 0.000 2.077 220 E HA -0.151 4.251 4.350 0.087 0.000 0.193 220 E C 1.651 178.278 176.600 0.044 0.000 0.989 220 E CA 1.630 58.069 56.400 0.066 0.000 0.800 220 E CB -0.389 29.346 29.700 0.060 0.000 0.746 220 E HN 0.647 nan 8.360 nan 0.000 0.452 221 I N -0.330 120.275 120.570 0.059 0.000 2.233 221 I HA 0.034 4.256 4.170 0.087 0.000 0.243 221 I C 0.994 176.982 176.117 -0.215 0.000 1.093 221 I CA 0.803 62.060 61.300 -0.072 0.000 1.380 221 I CB -0.414 37.547 38.000 -0.065 0.000 1.067 221 I HN 0.319 nan 8.210 nan 0.000 0.413 222 G N 1.023 109.735 108.800 -0.147 0.000 3.322 222 G HA2 -0.156 3.856 3.960 0.087 0.000 0.686 222 G HA3 -0.156 3.856 3.960 0.087 0.000 0.686 222 G C -0.853 173.732 174.900 -0.525 0.000 1.015 222 G CA -0.842 44.180 45.100 -0.130 0.000 0.826 222 G HN 0.080 nan 8.290 nan 0.000 0.538 223 F N 0.514 120.386 119.950 -0.131 0.000 2.629 223 F HA 0.536 5.115 4.527 0.087 0.000 0.316 223 F C 1.015 176.523 175.800 -0.488 0.000 1.081 223 F CA -0.980 56.764 58.000 -0.426 0.000 0.954 223 F CB 1.558 40.124 39.000 -0.724 0.000 1.337 223 F HN 0.333 nan 8.300 nan 0.000 0.474 224 D N 0.366 120.559 120.400 -0.344 0.000 2.277 224 D HA 0.178 4.871 4.640 0.087 0.000 0.208 224 D C 0.639 176.503 176.300 -0.727 0.000 0.962 224 D CA 0.906 54.566 54.000 -0.567 0.000 0.865 224 D CB 0.370 40.601 40.800 -0.948 0.000 0.939 224 D HN 0.597 nan 8.370 nan 0.000 0.510 225 G N -0.846 107.234 108.800 -1.200 0.000 2.677 225 G HA2 0.488 4.501 3.960 0.087 0.000 0.291 225 G HA3 0.488 4.501 3.960 0.087 0.000 0.291 225 G C -2.031 172.000 174.900 -1.447 0.000 1.435 225 G CA -0.718 43.332 45.100 -1.750 0.000 0.826 225 G HN -0.073 nan 8.290 nan 0.000 0.491 226 Y N -0.108 119.852 120.300 -0.567 0.000 2.373 226 Y HA 0.676 5.278 4.550 0.087 0.000 0.336 226 Y C 0.500 176.323 175.900 -0.128 0.000 0.979 226 Y CA -0.664 57.278 58.100 -0.264 0.000 1.080 226 Y CB 2.381 40.756 38.460 -0.141 0.000 1.190 226 Y HN 0.812 nan 8.280 nan 0.000 0.446 227 A N 2.234 125.055 122.820 0.002 0.000 2.312 227 A HA 0.765 5.137 4.320 0.087 0.000 0.328 227 A C -1.002 176.520 177.584 -0.103 0.000 1.158 227 A CA -0.720 51.288 52.037 -0.049 0.000 0.821 227 A CB 0.788 19.699 19.000 -0.149 0.000 1.170 227 A HN 0.536 nan 8.150 nan 0.000 0.490 228 V N 2.724 122.548 119.914 -0.149 0.000 2.304 228 V HA 0.505 4.677 4.120 0.087 0.000 0.269 228 V C 0.987 176.982 176.094 -0.165 0.000 1.036 228 V CA 0.159 62.382 62.300 -0.128 0.000 0.840 228 V CB 0.484 32.240 31.823 -0.112 0.000 1.036 228 V HN 1.086 nan 8.190 nan 0.000 0.466 229 G N 2.491 111.207 108.800 -0.139 0.000 2.511 229 G HA2 0.553 4.565 3.960 0.087 0.000 0.316 229 G HA3 0.553 4.565 3.960 0.087 0.000 0.316 229 G C 0.889 175.733 174.900 -0.093 0.000 1.210 229 G CA 0.025 45.038 45.100 -0.144 0.000 0.969 229 G HN 1.476 nan 8.290 nan 0.000 0.492 230 G N -1.738 107.015 108.800 -0.078 0.000 2.159 230 G HA2 -0.218 3.794 3.960 0.087 0.000 0.256 230 G HA3 -0.218 3.794 3.960 0.087 0.000 0.256 230 G C 0.261 175.131 174.900 -0.049 0.000 0.977 230 G CA 0.657 45.737 45.100 -0.032 0.000 0.652 230 G HN 0.608 nan 8.290 nan 0.000 0.531 231 L N -1.274 119.898 121.223 -0.086 0.000 2.298 231 L HA 0.708 5.100 4.340 0.087 0.000 0.268 231 L C 1.561 178.370 176.870 -0.102 0.000 1.010 231 L CA -0.596 54.181 54.840 -0.104 0.000 0.812 231 L CB 1.619 43.622 42.059 -0.093 0.000 1.331 231 L HN 1.206 nan 8.230 nan 0.000 0.450 232 A N 0.633 123.385 122.820 -0.113 0.000 2.869 232 A HA -0.128 4.244 4.320 0.087 0.000 0.280 232 A C 0.358 177.903 177.584 -0.065 0.000 1.458 232 A CA 0.808 52.795 52.037 -0.083 0.000 0.776 232 A CB -2.265 16.710 19.000 -0.042 0.000 1.028 232 A HN 0.932 nan 8.150 nan 0.000 0.547 233 V N -4.375 115.481 119.914 -0.096 0.000 3.070 233 V HA 0.684 4.856 4.120 0.087 0.000 0.345 233 V C 1.341 177.407 176.094 -0.046 0.000 1.403 233 V CA 0.587 62.876 62.300 -0.019 0.000 1.155 233 V CB -0.203 31.651 31.823 0.051 0.000 1.140 233 V HN 2.408 nan 8.190 nan 0.000 0.505 234 G N 1.606 110.320 108.800 -0.144 0.000 2.159 234 G HA2 -0.198 3.814 3.960 0.087 0.000 0.170 234 G HA3 -0.198 3.814 3.960 0.087 0.000 0.170 234 G C 0.639 175.332 174.900 -0.345 0.000 1.007 234 G CA 0.296 45.323 45.100 -0.122 0.000 0.672 234 G HN 0.710 nan 8.290 nan 0.000 0.507 235 E N 1.179 120.969 120.200 -0.684 0.000 2.447 235 E HA 0.408 4.810 4.350 0.087 0.000 0.195 235 E C 1.168 177.564 176.600 -0.340 0.000 1.028 235 E CA 1.161 57.052 56.400 -0.849 0.000 0.876 235 E CB 0.002 29.035 29.700 -1.113 0.000 0.885 235 E HN 1.991 nan 8.360 nan 0.000 0.500 236 G N 1.742 110.391 108.800 -0.251 0.000 2.705 236 G HA2 -0.309 3.703 3.960 0.087 0.000 0.686 236 G HA3 -0.309 3.703 3.960 0.087 0.000 0.686 236 G C 0.171 174.924 174.900 -0.244 0.000 1.285 236 G CA 0.066 45.054 45.100 -0.188 0.000 0.800 236 G HN 0.211 nan 8.290 nan 0.000 0.611 237 Q N -0.240 119.387 119.800 -0.289 0.000 2.096 237 Q HA -0.165 4.227 4.340 0.087 0.000 0.204 237 Q C 2.065 177.717 176.000 -0.579 0.000 0.982 237 Q CA 2.358 57.844 55.803 -0.529 0.000 0.850 237 Q CB -0.126 28.266 28.738 -0.576 0.000 0.901 237 Q HN 0.681 nan 8.270 nan 0.000 0.422 238 D N 0.240 120.449 120.400 -0.318 0.000 2.104 238 D HA -0.200 4.493 4.640 0.087 0.000 0.194 238 D C 1.746 177.989 176.300 -0.094 0.000 0.994 238 D CA 1.580 55.484 54.000 -0.159 0.000 0.830 238 D CB -0.222 40.528 40.800 -0.083 0.000 0.959 238 D HN 0.314 nan 8.370 nan 0.000 0.452 239 E N 0.125 120.255 120.200 -0.117 0.000 2.106 239 E HA -0.110 4.292 4.350 0.087 0.000 0.192 239 E C 2.051 178.586 176.600 -0.110 0.000 0.984 239 E CA 0.653 56.999 56.400 -0.090 0.000 0.806 239 E CB -0.231 29.405 29.700 -0.106 0.000 0.750 239 E HN 0.251 nan 8.360 nan 0.000 0.458 240 M N -0.742 118.764 119.600 -0.157 0.000 2.086 240 M HA -0.149 4.383 4.480 0.087 0.000 0.261 240 M C 1.298 177.637 176.300 0.064 0.000 1.067 240 M CA 1.474 56.712 55.300 -0.103 0.000 1.116 240 M CB -0.134 32.382 32.600 -0.140 0.000 1.348 240 M HN 0.126 nan 8.290 nan 0.000 0.407 241 F N 0.380 120.276 119.950 -0.090 0.000 2.134 241 F HA -0.117 4.462 4.527 0.086 0.000 0.299 241 F C 2.682 178.401 175.800 -0.135 0.000 1.097 241 F CA 1.380 59.332 58.000 -0.080 0.000 1.264 241 F CB -1.356 37.622 39.000 -0.036 0.000 1.001 241 F HN 0.271 nan 8.300 nan 0.000 0.479 242 R N 0.371 120.909 120.500 0.063 0.000 2.081 242 R HA -0.127 4.265 4.340 0.087 0.000 0.235 242 R C 2.111 178.199 176.300 -0.353 0.000 1.131 242 R CA 1.541 57.610 56.100 -0.051 0.000 0.960 242 R CB -0.373 29.935 30.300 0.013 0.000 0.856 242 R HN 0.135 nan 8.270 nan 0.000 0.436 243 V N 1.331 121.002 119.914 -0.405 0.000 2.358 243 V HA -0.227 3.945 4.120 0.087 0.000 0.246 243 V C 2.348 177.936 176.094 -0.842 0.000 1.047 243 V CA 1.521 63.331 62.300 -0.816 0.000 1.035 243 V CB -0.364 31.252 31.823 -0.344 0.000 0.658 243 V HN 0.339 nan 8.190 nan 0.000 0.452 244 L N -0.280 120.719 121.223 -0.375 0.000 2.131 244 L HA -0.169 4.224 4.340 0.087 0.000 0.210 244 L C 2.394 179.114 176.870 -0.251 0.000 1.092 244 L CA 1.307 56.005 54.840 -0.237 0.000 0.759 244 L CB -0.757 41.261 42.059 -0.068 0.000 0.903 244 L HN 0.341 nan 8.230 nan 0.000 0.435 245 D N 0.499 120.740 120.400 -0.264 0.000 2.116 245 D HA -0.228 4.464 4.640 0.087 0.000 0.193 245 D C 1.871 178.134 176.300 -0.061 0.000 0.998 245 D CA 1.840 55.759 54.000 -0.135 0.000 0.836 245 D CB -0.167 40.594 40.800 -0.065 0.000 0.951 245 D HN 0.487 nan 8.370 nan 0.000 0.449 246 F N -0.539 119.411 119.950 0.001 0.000 2.714 246 F HA 0.363 4.943 4.527 0.088 0.000 0.294 246 F C 2.111 177.896 175.800 -0.026 0.000 1.120 246 F CA -0.122 57.873 58.000 -0.008 0.000 1.398 246 F CB -0.492 38.508 39.000 0.001 0.000 1.120 246 F HN -0.251 nan 8.300 nan 0.000 0.589 247 S N 1.056 116.765 115.700 0.015 0.000 2.362 247 S HA -0.054 4.468 4.470 0.087 0.000 0.221 247 S C 2.182 176.748 174.600 -0.057 0.000 1.032 247 S CA 1.175 59.403 58.200 0.046 0.000 0.973 247 S CB -0.530 62.629 63.200 -0.068 0.000 0.849 247 S HN 0.249 nan 8.310 nan 0.000 0.465 248 V N 2.869 122.713 119.914 -0.116 0.000 2.343 248 V HA -0.095 4.077 4.120 0.087 0.000 0.247 248 V C -0.899 175.080 176.094 -0.192 0.000 1.051 248 V CA 1.636 63.818 62.300 -0.198 0.000 1.036 248 V CB -1.842 29.892 31.823 -0.149 0.000 0.654 248 V HN 0.331 nan 8.190 nan 0.000 0.451 249 P HA -0.098 nan 4.420 nan 0.000 0.222 249 P C 1.755 179.024 177.300 -0.052 0.000 1.147 249 P CA 1.308 64.387 63.100 -0.036 0.000 0.790 249 P CB -0.109 31.600 31.700 0.014 0.000 0.780 250 M N -1.875 117.689 119.600 -0.061 0.000 2.319 250 M HA -0.022 4.510 4.480 0.087 0.000 0.265 250 M C 0.745 176.959 176.300 -0.143 0.000 1.068 250 M CA 0.888 56.148 55.300 -0.066 0.000 1.118 250 M CB -0.536 32.048 32.600 -0.026 0.000 1.395 250 M HN -0.100 nan 8.290 nan 0.000 0.435 251 L N 0.520 121.604 121.223 -0.232 0.000 2.453 251 L HA 0.250 4.643 4.340 0.087 0.000 0.261 251 L C -2.088 174.626 176.870 -0.260 0.000 1.179 251 L CA -2.179 52.443 54.840 -0.364 0.000 0.813 251 L CB -0.417 41.352 42.059 -0.484 0.000 1.110 251 L HN -0.241 nan 8.230 nan 0.000 0.466 252 P HA -0.037 nan 4.420 nan 0.000 0.263 252 P C -0.105 177.281 177.300 0.144 0.000 1.195 252 P CA 0.209 63.247 63.100 -0.102 0.000 0.762 252 P CB 0.581 32.191 31.700 -0.149 0.000 0.799 253 D N 2.738 123.220 120.400 0.137 0.000 2.144 253 D HA -0.193 4.499 4.640 0.087 0.000 0.199 253 D C 1.057 177.465 176.300 0.181 0.000 0.984 253 D CA 1.246 55.364 54.000 0.196 0.000 0.834 253 D CB -0.057 40.813 40.800 0.117 0.000 0.955 253 D HN 0.386 nan 8.370 nan 0.000 0.465 254 D N -0.761 119.739 120.400 0.167 0.000 2.336 254 D HA -0.034 4.659 4.640 0.087 0.000 0.229 254 D C -0.087 176.434 176.300 0.369 0.000 1.061 254 D CA 0.252 54.372 54.000 0.200 0.000 0.875 254 D CB 0.016 40.896 40.800 0.134 0.000 0.904 254 D HN 0.031 nan 8.370 nan 0.000 0.525 255 K N 0.595 121.182 120.400 0.311 0.000 2.328 255 K HA 0.480 4.852 4.320 0.087 0.000 0.246 255 K C -2.799 173.668 176.600 -0.222 0.000 0.955 255 K CA -2.441 53.980 56.287 0.225 0.000 0.817 255 K CB 1.476 34.167 32.500 0.318 0.000 1.208 255 K HN -0.121 nan 8.250 nan 0.000 0.432 256 P HA 0.059 nan 4.420 nan 0.000 0.269 256 P C -0.841 176.269 177.300 -0.318 0.000 1.209 256 P CA 0.219 62.810 63.100 -0.848 0.000 0.776 256 P CB 0.338 31.639 31.700 -0.666 0.000 0.876 257 H N 1.929 120.893 119.070 -0.177 0.000 2.587 257 H HA 0.299 4.907 4.556 0.087 0.000 0.325 257 H C -0.925 174.382 175.328 -0.036 0.000 1.012 257 H CA -0.370 55.635 56.048 -0.072 0.000 1.213 257 H CB 0.367 30.098 29.762 -0.052 0.000 1.431 257 H HN 0.371 nan 8.280 nan 0.000 0.492 258 Y N 4.332 124.616 120.300 -0.026 0.000 2.334 258 Y HA 0.320 4.923 4.550 0.088 0.000 0.336 258 Y C -1.368 174.451 175.900 -0.134 0.000 0.960 258 Y CA -1.664 56.380 58.100 -0.093 0.000 1.164 258 Y CB 0.772 39.277 38.460 0.074 0.000 1.155 258 Y HN 0.476 nan 8.280 nan 0.000 0.478 259 L N 7.831 128.973 121.223 -0.135 0.000 2.259 259 L HA 0.446 4.838 4.340 0.087 0.000 0.288 259 L C -0.642 176.066 176.870 -0.270 0.000 1.051 259 L CA -0.342 54.366 54.840 -0.219 0.000 0.824 259 L CB 0.196 42.194 42.059 -0.101 0.000 1.206 259 L HN 0.685 nan 8.230 nan 0.000 0.429 260 M N 4.873 124.152 119.600 -0.535 0.000 2.219 260 M HA 0.267 4.799 4.480 0.087 0.000 0.353 260 M C 1.370 177.543 176.300 -0.211 0.000 1.304 260 M CA 0.606 55.598 55.300 -0.513 0.000 1.115 260 M CB 0.359 32.594 32.600 -0.608 0.000 1.664 260 M HN 0.864 nan 8.290 nan 0.000 0.459 261 G N 2.447 111.184 108.800 -0.106 0.000 2.249 261 G HA2 -0.175 3.837 3.960 0.087 0.000 0.273 261 G HA3 -0.175 3.837 3.960 0.087 0.000 0.273 261 G C -0.387 174.543 174.900 0.051 0.000 1.036 261 G CA -0.193 44.874 45.100 -0.055 0.000 0.824 261 G HN 0.592 nan 8.290 nan 0.000 0.504 262 V N -0.453 119.565 119.914 0.172 0.000 2.409 262 V HA 0.774 4.946 4.120 0.087 0.000 0.291 262 V C 1.016 177.322 176.094 0.354 0.000 1.020 262 V CA 0.518 62.968 62.300 0.251 0.000 0.848 262 V CB 1.492 33.502 31.823 0.313 0.000 0.990 262 V HN 0.702 nan 8.190 nan 0.000 0.430 263 G N 3.761 112.723 108.800 0.270 0.000 2.801 263 G HA2 0.106 4.118 3.960 0.087 0.000 0.191 263 G HA3 0.106 4.118 3.960 0.087 0.000 0.191 263 G C 0.390 175.423 174.900 0.222 0.000 1.223 263 G CA -0.317 44.977 45.100 0.322 0.000 0.904 263 G HN 0.511 nan 8.290 nan 0.000 0.789 264 K N 1.360 121.858 120.400 0.162 0.000 2.489 264 K HA 0.109 4.481 4.320 0.087 0.000 0.278 264 K C -1.613 174.958 176.600 -0.048 0.000 1.000 264 K CA -1.087 55.277 56.287 0.128 0.000 1.012 264 K CB 1.501 34.112 32.500 0.186 0.000 0.903 264 K HN -0.096 nan 8.250 nan 0.000 0.485 265 P HA -0.243 nan 4.420 nan 0.000 0.216 265 P C 0.692 177.850 177.300 -0.238 0.000 1.157 265 P CA 1.437 64.266 63.100 -0.451 0.000 0.880 265 P CB 0.211 31.608 31.700 -0.506 0.000 0.791 266 D N -1.415 119.019 120.400 0.057 0.000 2.178 266 D HA -0.147 4.545 4.640 0.087 0.000 0.202 266 D C 1.399 177.860 176.300 0.268 0.000 0.974 266 D CA 1.083 55.263 54.000 0.299 0.000 0.841 266 D CB -0.560 40.592 40.800 0.585 0.000 0.953 266 D HN 0.009 nan 8.370 nan 0.000 0.478 267 D N -0.302 120.218 120.400 0.200 0.000 2.144 267 D HA -0.084 4.609 4.640 0.087 0.000 0.200 267 D C 2.220 178.648 176.300 0.214 0.000 0.978 267 D CA 0.523 54.691 54.000 0.281 0.000 0.833 267 D CB -0.153 40.749 40.800 0.170 0.000 0.961 267 D HN 0.358 nan 8.370 nan 0.000 0.470 268 I N 0.397 120.916 120.570 -0.085 0.000 2.179 268 I HA -0.229 3.994 4.170 0.087 0.000 0.242 268 I C 2.388 178.391 176.117 -0.190 0.000 1.088 268 I CA 0.627 61.644 61.300 -0.472 0.000 1.357 268 I CB -0.197 37.351 38.000 -0.754 0.000 1.051 268 I HN -0.109 nan 8.210 nan 0.000 0.409 269 V N 1.113 120.963 119.914 -0.106 0.000 2.287 269 V HA -0.258 3.915 4.120 0.087 0.000 0.248 269 V C 2.581 178.748 176.094 0.121 0.000 1.053 269 V CA 2.321 64.647 62.300 0.043 0.000 1.027 269 V CB -1.490 30.287 31.823 -0.077 0.000 0.646 269 V HN 0.595 nan 8.190 nan 0.000 0.447 270 G N -0.761 108.078 108.800 0.066 0.000 2.408 270 G HA2 -0.148 3.864 3.960 0.087 0.000 0.217 270 G HA3 -0.148 3.864 3.960 0.087 0.000 0.217 270 G C 1.728 176.425 174.900 -0.338 0.000 1.150 270 G CA 0.977 45.908 45.100 -0.282 0.000 0.776 270 G HN 0.619 nan 8.290 nan 0.000 0.542 271 A N 0.133 122.966 122.820 0.022 0.000 1.930 271 A HA 0.142 4.514 4.320 0.087 0.000 0.217 271 A C 2.561 180.293 177.584 0.246 0.000 1.175 271 A CA 1.595 53.750 52.037 0.196 0.000 0.627 271 A CB -0.497 18.835 19.000 0.553 0.000 0.815 271 A HN 0.226 nan 8.150 nan 0.000 0.443 272 V N 0.358 120.468 119.914 0.326 0.000 2.427 272 V HA -0.247 3.925 4.120 0.087 0.000 0.248 272 V C 2.252 178.482 176.094 0.227 0.000 1.051 272 V CA 2.144 64.605 62.300 0.267 0.000 1.048 272 V CB -0.833 31.098 31.823 0.180 0.000 0.666 272 V HN 0.637 nan 8.190 nan 0.000 0.456 273 E N -0.147 120.235 120.200 0.303 0.000 2.333 273 E HA -0.170 4.232 4.350 0.087 0.000 0.198 273 E C 1.969 178.625 176.600 0.094 0.000 1.007 273 E CA 0.717 57.280 56.400 0.271 0.000 0.845 273 E CB -0.081 29.677 29.700 0.098 0.000 0.766 273 E HN 0.543 nan 8.360 nan 0.000 0.507 274 R N -0.879 119.642 120.500 0.035 0.000 2.393 274 R HA 0.140 4.533 4.340 0.087 0.000 0.244 274 R C 0.765 177.094 176.300 0.048 0.000 0.920 274 R CA 0.435 56.534 56.100 -0.002 0.000 1.076 274 R CB 1.088 31.336 30.300 -0.086 0.000 1.119 274 R HN 0.186 nan 8.270 nan 0.000 0.524 275 G N 0.772 109.633 108.800 0.101 0.000 2.148 275 G HA2 -0.182 3.831 3.960 0.087 0.000 0.203 275 G HA3 -0.182 3.831 3.960 0.087 0.000 0.203 275 G C 0.007 175.029 174.900 0.204 0.000 0.993 275 G CA -0.638 44.557 45.100 0.157 0.000 0.661 275 G HN 0.088 nan 8.290 nan 0.000 0.518 276 I N 1.636 122.287 120.570 0.134 0.000 2.428 276 I HA 0.303 4.525 4.170 0.087 0.000 0.289 276 I C 0.456 176.569 176.117 -0.006 0.000 1.019 276 I CA -0.240 61.082 61.300 0.036 0.000 1.351 276 I CB 1.208 39.152 38.000 -0.093 0.000 1.412 276 I HN 0.040 nan 8.210 nan 0.000 0.513 277 D N 5.210 125.557 120.400 -0.088 0.000 2.423 277 D HA 0.199 4.891 4.640 0.087 0.000 0.208 277 D C 0.297 176.535 176.300 -0.103 0.000 1.068 277 D CA 0.717 54.681 54.000 -0.061 0.000 0.860 277 D CB 1.007 41.736 40.800 -0.117 0.000 0.992 277 D HN 0.411 nan 8.370 nan 0.000 0.504 278 M N 0.143 119.563 119.600 -0.301 0.000 2.446 278 M HA 0.436 4.968 4.480 0.087 0.000 0.294 278 M C -1.483 174.549 176.300 -0.446 0.000 1.158 278 M CA -0.574 54.580 55.300 -0.244 0.000 0.899 278 M CB 2.933 35.389 32.600 -0.241 0.000 1.687 278 M HN -0.308 nan 8.290 nan 0.000 0.455 279 F N 0.108 120.136 119.950 0.130 0.000 2.626 279 F HA 0.673 5.252 4.527 0.086 0.000 0.311 279 F C -0.733 175.032 175.800 -0.059 0.000 1.088 279 F CA -0.732 57.389 58.000 0.201 0.000 0.949 279 F CB 1.948 41.148 39.000 0.333 0.000 1.322 279 F HN 0.570 nan 8.300 nan 0.000 0.461 280 D N 0.003 120.515 120.400 0.186 0.000 2.717 280 D HA 0.523 5.216 4.640 0.087 0.000 0.223 280 D C -1.777 174.547 176.300 0.041 0.000 1.240 280 D CA -0.288 53.606 54.000 -0.176 0.000 0.801 280 D CB 1.980 42.739 40.800 -0.068 0.000 1.556 280 D HN 0.744 nan 8.370 nan 0.000 0.462 281 C N 1.337 120.633 119.300 -0.006 0.000 3.289 281 C HA 0.326 4.838 4.460 0.087 0.000 0.354 281 C C 0.793 175.831 174.990 0.079 0.000 1.201 281 C CA -0.203 58.889 59.018 0.123 0.000 1.199 281 C CB 1.006 28.904 27.740 0.263 0.000 1.511 281 C HN 0.639 nan 8.230 nan 0.000 0.506 282 V N 3.232 123.179 119.914 0.055 0.000 3.541 282 V HA 0.151 4.324 4.120 0.087 0.000 0.267 282 V C 1.690 177.812 176.094 0.046 0.000 1.213 282 V CA 1.088 63.407 62.300 0.031 0.000 1.149 282 V CB -0.724 31.116 31.823 0.028 0.000 0.822 282 V HN 0.858 nan 8.190 nan 0.000 0.462 283 L N 0.518 121.785 121.223 0.075 0.000 1.997 283 L HA -0.107 4.285 4.340 0.087 0.000 0.216 283 L C 0.252 177.197 176.870 0.126 0.000 1.074 283 L CA 2.640 57.556 54.840 0.126 0.000 0.763 283 L CB -1.191 40.986 42.059 0.197 0.000 0.890 283 L HN 0.365 nan 8.230 nan 0.000 0.434 284 P HA -0.160 nan 4.420 nan 0.000 0.215 284 P C 1.584 178.907 177.300 0.038 0.000 1.157 284 P CA 2.361 65.420 63.100 -0.069 0.000 0.868 284 P CB -0.176 31.272 31.700 -0.421 0.000 0.788 285 T N -1.049 113.507 114.554 0.004 0.000 2.777 285 T HA -0.157 4.245 4.350 0.087 0.000 0.266 285 T C 1.787 176.494 174.700 0.011 0.000 1.040 285 T CA 1.227 63.330 62.100 0.005 0.000 1.141 285 T CB -0.917 67.941 68.868 -0.016 0.000 0.868 285 T HN 0.186 nan 8.240 nan 0.000 0.444 286 R N 1.354 121.868 120.500 0.023 0.000 2.236 286 R HA 0.274 4.667 4.340 0.087 0.000 0.208 286 R C 2.334 178.644 176.300 0.017 0.000 1.036 286 R CA 1.011 57.123 56.100 0.019 0.000 1.001 286 R CB -0.669 29.649 30.300 0.030 0.000 0.896 286 R HN 0.255 nan 8.270 nan 0.000 0.464 287 S N 0.653 116.378 115.700 0.042 0.000 2.348 287 S HA -0.040 4.482 4.470 0.087 0.000 0.221 287 S C 1.471 176.046 174.600 -0.042 0.000 1.033 287 S CA 1.319 59.519 58.200 -0.001 0.000 1.010 287 S CB -0.449 62.779 63.200 0.047 0.000 0.891 287 S HN 0.674 nan 8.310 nan 0.000 0.442 288 G N 0.653 109.445 108.800 -0.014 0.000 3.455 288 G HA2 0.195 4.207 3.960 0.087 0.000 0.250 288 G HA3 0.195 4.207 3.960 0.087 0.000 0.250 288 G C 0.784 175.657 174.900 -0.044 0.000 1.071 288 G CA -0.210 44.870 45.100 -0.034 0.000 1.812 288 G HN 0.098 nan 8.290 nan 0.000 0.643 289 R N -0.396 120.076 120.500 -0.047 0.000 2.663 289 R HA 0.127 4.519 4.340 0.087 0.000 0.199 289 R C 1.184 177.452 176.300 -0.053 0.000 0.870 289 R CA 0.226 56.298 56.100 -0.046 0.000 1.040 289 R CB -0.220 30.064 30.300 -0.028 0.000 1.524 289 R HN 0.424 nan 8.270 nan 0.000 0.643 290 N N -0.645 118.024 118.700 -0.052 0.000 2.254 290 N HA 0.068 4.860 4.740 0.087 0.000 0.190 290 N C 0.343 175.811 175.510 -0.071 0.000 1.107 290 N CA 0.662 53.680 53.050 -0.054 0.000 0.869 290 N CB 0.865 39.328 38.487 -0.040 0.000 0.983 290 N HN 0.349 nan 8.380 nan 0.000 0.487 291 G N 1.213 109.961 108.800 -0.087 0.000 2.148 291 G HA2 -0.255 3.757 3.960 0.087 0.000 0.203 291 G HA3 -0.255 3.757 3.960 0.087 0.000 0.203 291 G C -0.194 174.624 174.900 -0.137 0.000 0.993 291 G CA -0.362 44.674 45.100 -0.106 0.000 0.661 291 G HN 0.411 nan 8.290 nan 0.000 0.518 292 Q N 0.395 120.098 119.800 -0.161 0.000 2.279 292 Q HA 0.665 5.058 4.340 0.087 0.000 0.256 292 Q C 0.007 175.800 176.000 -0.344 0.000 0.937 292 Q CA 0.211 55.854 55.803 -0.267 0.000 0.933 292 Q CB 0.925 29.483 28.738 -0.300 0.000 1.189 292 Q HN 0.912 nan 8.270 nan 0.000 0.417 293 A N 4.532 127.116 122.820 -0.393 0.000 2.330 293 A HA 0.585 4.957 4.320 0.087 0.000 0.313 293 A C -1.338 175.963 177.584 -0.471 0.000 1.124 293 A CA -0.633 51.218 52.037 -0.310 0.000 0.774 293 A CB 0.578 19.431 19.000 -0.245 0.000 1.198 293 A HN 0.735 nan 8.150 nan 0.000 0.465 294 F N 1.749 121.543 119.950 -0.261 0.000 2.412 294 F HA 0.522 5.099 4.527 0.083 0.000 0.348 294 F C 1.384 176.622 175.800 -0.936 0.000 1.102 294 F CA 0.749 58.335 58.000 -0.691 0.000 1.196 294 F CB 1.717 40.074 39.000 -1.072 0.000 1.144 294 F HN 0.651 nan 8.300 nan 0.000 0.541 295 T N -1.512 112.654 114.554 -0.646 0.000 2.865 295 T HA 0.270 4.672 4.350 0.087 0.000 0.294 295 T C 0.066 174.667 174.700 -0.165 0.000 1.119 295 T CA -0.890 60.971 62.100 -0.400 0.000 1.007 295 T CB 0.780 69.554 68.868 -0.155 0.000 1.225 295 T HN 0.585 nan 8.240 nan 0.000 0.515 296 W N 0.225 121.744 121.300 0.364 0.000 2.699 296 W HA 0.172 4.884 4.660 0.086 0.000 0.249 296 W C 1.101 177.702 176.519 0.136 0.000 1.280 296 W CA -0.042 57.543 57.345 0.401 0.000 1.345 296 W CB 0.187 29.838 29.460 0.319 0.000 1.128 296 W HN 0.654 nan 8.180 nan 0.000 0.642 297 D N -0.288 120.190 120.400 0.130 0.000 2.388 297 D HA 0.271 4.964 4.640 0.087 0.000 0.221 297 D C 1.017 177.123 176.300 -0.325 0.000 1.133 297 D CA 0.743 54.709 54.000 -0.057 0.000 0.831 297 D CB 0.244 41.039 40.800 -0.007 0.000 0.962 297 D HN 0.105 nan 8.370 nan 0.000 0.502 298 G N 2.543 110.960 108.800 -0.639 0.000 2.612 298 G HA2 -0.147 3.865 3.960 0.087 0.000 0.686 298 G HA3 -0.147 3.865 3.960 0.087 0.000 0.686 298 G C -3.035 171.511 174.900 -0.590 0.000 1.274 298 G CA -1.133 43.307 45.100 -1.101 0.000 0.849 298 G HN -0.123 nan 8.290 nan 0.000 0.595 299 P HA 0.584 nan 4.420 nan 0.000 0.274 299 P C 0.085 177.208 177.300 -0.295 0.000 1.237 299 P CA -0.190 62.663 63.100 -0.411 0.000 0.793 299 P CB 1.019 32.452 31.700 -0.445 0.000 0.977 300 I N -1.967 118.429 120.570 -0.290 0.000 2.730 300 I HA 0.534 4.756 4.170 0.087 0.000 0.298 300 I C -0.648 175.367 176.117 -0.170 0.000 1.089 300 I CA -1.106 60.097 61.300 -0.161 0.000 1.041 300 I CB 2.423 40.309 38.000 -0.190 0.000 1.235 300 I HN 0.091 nan 8.210 nan 0.000 0.423 301 N N 3.964 122.659 118.700 -0.009 0.000 2.485 301 N HA 0.218 5.010 4.740 0.087 0.000 0.243 301 N C 0.480 176.036 175.510 0.076 0.000 0.987 301 N CA -0.350 52.690 53.050 -0.016 0.000 0.940 301 N CB 1.490 39.986 38.487 0.016 0.000 1.122 301 N HN 0.852 nan 8.380 nan 0.000 0.509 302 I N 4.373 124.875 120.570 -0.113 0.000 2.530 302 I HA -0.173 4.049 4.170 0.087 0.000 0.257 302 I C 1.987 178.239 176.117 0.224 0.000 1.179 302 I CA 1.208 62.439 61.300 -0.114 0.000 1.440 302 I CB 0.061 37.939 38.000 -0.204 0.000 1.087 302 I HN 0.495 nan 8.210 nan 0.000 0.440 303 R N 0.144 120.709 120.500 0.108 0.000 2.189 303 R HA -0.059 4.333 4.340 0.087 0.000 0.218 303 R C 1.029 177.456 176.300 0.211 0.000 1.074 303 R CA 0.075 56.191 56.100 0.027 0.000 0.991 303 R CB -0.641 29.627 30.300 -0.053 0.000 0.883 303 R HN 0.401 nan 8.270 nan 0.000 0.457 304 N N 1.179 120.067 118.700 0.313 0.000 2.412 304 N HA -0.075 4.717 4.740 0.087 0.000 0.254 304 N C 0.806 176.444 175.510 0.214 0.000 1.232 304 N CA 0.360 53.533 53.050 0.204 0.000 0.880 304 N CB 1.119 39.663 38.487 0.095 0.000 1.076 304 N HN 0.105 nan 8.380 nan 0.000 0.458 305 A N 4.935 127.818 122.820 0.105 0.000 2.032 305 A HA -0.225 4.147 4.320 0.087 0.000 0.221 305 A C 1.965 179.446 177.584 -0.171 0.000 1.165 305 A CA 1.671 53.729 52.037 0.035 0.000 0.645 305 A CB -0.397 18.609 19.000 0.010 0.000 0.807 305 A HN 0.916 nan 8.150 nan 0.000 0.453 306 R N -2.011 118.298 120.500 -0.318 0.000 2.285 306 R HA -0.013 4.379 4.340 0.087 0.000 0.213 306 R C 0.564 176.532 176.300 -0.554 0.000 1.068 306 R CA 1.388 57.206 56.100 -0.471 0.000 1.004 306 R CB -0.473 29.467 30.300 -0.599 0.000 0.873 306 R HN 0.417 nan 8.270 nan 0.000 0.467 307 F N 1.265 121.106 119.950 -0.182 0.000 2.695 307 F HA 0.195 4.776 4.527 0.091 0.000 0.303 307 F C 2.188 177.725 175.800 -0.438 0.000 1.091 307 F CA -0.002 57.867 58.000 -0.219 0.000 1.300 307 F CB 0.402 39.350 39.000 -0.088 0.000 1.071 307 F HN 0.097 nan 8.300 nan 0.000 0.578 308 S N 0.187 115.556 115.700 -0.552 0.000 2.400 308 S HA -0.198 4.324 4.470 0.087 0.000 0.232 308 S C 1.108 175.618 174.600 -0.151 0.000 1.025 308 S CA 1.577 59.456 58.200 -0.535 0.000 0.993 308 S CB -0.372 62.640 63.200 -0.313 0.000 0.808 308 S HN 0.564 nan 8.310 nan 0.000 0.478 309 E N 0.479 120.627 120.200 -0.087 0.000 2.968 309 E HA 0.209 4.611 4.350 0.087 0.000 0.202 309 E C -1.161 175.446 176.600 0.012 0.000 0.979 309 E CA -0.282 56.107 56.400 -0.018 0.000 1.192 309 E CB 0.417 30.104 29.700 -0.023 0.000 1.059 309 E HN 0.316 nan 8.360 nan 0.000 0.470 310 D N 1.585 122.009 120.400 0.041 0.000 2.339 310 D HA 0.042 4.734 4.640 0.087 0.000 0.241 310 D C 0.860 177.212 176.300 0.086 0.000 1.183 310 D CA -0.223 53.827 54.000 0.084 0.000 0.859 310 D CB 0.977 41.892 40.800 0.191 0.000 1.067 310 D HN 0.046 nan 8.370 nan 0.000 0.484 311 L N 3.145 124.407 121.223 0.065 0.000 2.478 311 L HA 0.047 4.439 4.340 0.087 0.000 0.223 311 L C 1.150 178.057 176.870 0.062 0.000 1.140 311 L CA 0.823 55.701 54.840 0.063 0.000 0.842 311 L CB -0.744 41.340 42.059 0.042 0.000 0.953 311 L HN 0.279 nan 8.230 nan 0.000 0.452 312 K N 1.224 121.661 120.400 0.063 0.000 2.276 312 K HA 0.137 4.509 4.320 0.087 0.000 0.259 312 K C -2.048 174.581 176.600 0.048 0.000 1.001 312 K CA -1.457 54.863 56.287 0.055 0.000 0.927 312 K CB 0.045 32.580 32.500 0.059 0.000 0.969 312 K HN -0.026 nan 8.250 nan 0.000 0.490 313 P HA -0.013 nan 4.420 nan 0.000 0.275 313 P C 0.649 177.922 177.300 -0.046 0.000 1.266 313 P CA -0.463 62.654 63.100 0.028 0.000 0.793 313 P CB 0.517 32.249 31.700 0.053 0.000 1.074 314 L N -0.110 121.026 121.223 -0.146 0.000 2.021 314 L HA -0.122 4.270 4.340 0.087 0.000 0.215 314 L C 1.079 177.817 176.870 -0.220 0.000 1.074 314 L CA 2.080 56.724 54.840 -0.326 0.000 0.760 314 L CB -1.638 39.979 42.059 -0.736 0.000 0.889 314 L HN 0.567 nan 8.230 nan 0.000 0.433 315 D N -3.123 117.226 120.400 -0.084 0.000 2.780 315 D HA 0.198 4.890 4.640 0.087 0.000 0.242 315 D C 0.988 177.380 176.300 0.152 0.000 1.135 315 D CA 0.366 54.418 54.000 0.087 0.000 0.859 315 D CB 1.518 42.460 40.800 0.236 0.000 1.530 315 D HN 0.033 nan 8.370 nan 0.000 0.493 316 S N 2.657 118.459 115.700 0.170 0.000 2.442 316 S HA -0.199 4.323 4.470 0.087 0.000 0.236 316 S C 1.021 175.731 174.600 0.183 0.000 1.007 316 S CA 1.261 59.554 58.200 0.156 0.000 0.965 316 S CB -0.335 62.946 63.200 0.134 0.000 0.773 316 S HN 0.720 nan 8.310 nan 0.000 0.504 317 E N -0.612 119.748 120.200 0.268 0.000 2.572 317 E HA 0.240 4.642 4.350 0.087 0.000 0.220 317 E C 0.426 177.189 176.600 0.272 0.000 0.945 317 E CA -0.344 56.201 56.400 0.241 0.000 1.070 317 E CB -0.363 29.452 29.700 0.192 0.000 1.090 317 E HN 0.399 nan 8.360 nan 0.000 0.506 318 C N 4.154 123.660 119.300 0.343 0.000 2.611 318 C HA -0.025 4.487 4.460 0.087 0.000 0.416 318 C C 1.585 176.705 174.990 0.216 0.000 1.366 318 C CA 0.136 59.324 59.018 0.284 0.000 1.761 318 C CB -0.533 27.446 27.740 0.398 0.000 2.619 318 C HN 0.596 nan 8.230 nan 0.000 0.606 319 H N 3.775 122.978 119.070 0.221 0.000 2.517 319 H HA 0.199 4.805 4.556 0.083 0.000 0.282 319 H C 0.977 176.398 175.328 0.154 0.000 1.023 319 H CA -0.012 56.130 56.048 0.158 0.000 1.169 319 H CB -0.971 28.861 29.762 0.117 0.000 1.454 319 H HN 0.841 nan 8.280 nan 0.000 0.556 320 C N 0.376 119.882 119.300 0.343 0.000 2.700 320 C HA 0.575 5.087 4.460 0.087 0.000 0.397 320 C C 2.241 177.388 174.990 0.262 0.000 1.301 320 C CA 0.102 59.309 59.018 0.315 0.000 2.219 320 C CB 0.643 28.561 27.740 0.296 0.000 2.699 320 C HN 0.562 nan 8.230 nan 0.000 0.669 321 A N 2.296 125.259 122.820 0.238 0.000 1.978 321 A HA -0.042 4.331 4.320 0.087 0.000 0.220 321 A C 2.097 179.845 177.584 0.273 0.000 1.170 321 A CA 2.246 54.408 52.037 0.208 0.000 0.636 321 A CB -0.927 18.204 19.000 0.219 0.000 0.810 321 A HN 1.067 nan 8.150 nan 0.000 0.448 322 V N -1.043 119.101 119.914 0.382 0.000 2.295 322 V HA -0.312 3.860 4.120 0.087 0.000 0.246 322 V C 2.515 178.830 176.094 0.369 0.000 1.049 322 V CA 2.062 64.675 62.300 0.523 0.000 1.024 322 V CB -1.127 30.932 31.823 0.394 0.000 0.648 322 V HN 0.691 nan 8.190 nan 0.000 0.447 323 C N -0.487 118.966 119.300 0.256 0.000 2.456 323 C HA -0.081 4.431 4.460 0.087 0.000 0.279 323 C C 2.724 177.779 174.990 0.108 0.000 1.427 323 C CA 0.505 59.624 59.018 0.169 0.000 1.778 323 C CB -1.154 26.698 27.740 0.187 0.000 1.842 323 C HN 0.610 nan 8.230 nan 0.000 0.531 324 Q N 0.350 120.199 119.800 0.081 0.000 2.163 324 Q HA -0.043 4.349 4.340 0.087 0.000 0.198 324 Q C 2.042 177.959 176.000 -0.137 0.000 0.954 324 Q CA 1.005 56.805 55.803 -0.004 0.000 0.851 324 Q CB 0.106 28.844 28.738 -0.000 0.000 0.928 324 Q HN 0.676 nan 8.270 nan 0.000 0.459 325 K N -1.366 118.864 120.400 -0.282 0.000 2.313 325 K HA 0.079 4.451 4.320 0.087 0.000 0.197 325 K C 0.214 176.331 176.600 -0.806 0.000 1.061 325 K CA 0.221 56.063 56.287 -0.743 0.000 0.980 325 K CB 0.736 32.351 32.500 -1.475 0.000 0.888 325 K HN 0.033 nan 8.250 nan 0.000 0.502 326 W N 1.850 123.183 121.300 0.055 0.000 2.781 326 W HA 0.306 4.991 4.660 0.042 0.000 0.345 326 W C 0.222 176.789 176.519 0.079 0.000 1.085 326 W CA -1.026 56.365 57.345 0.077 0.000 1.198 326 W CB 1.428 31.000 29.460 0.186 0.000 1.423 326 W HN -0.116 nan 8.180 nan 0.000 0.532 327 S N 0.673 116.572 115.700 0.330 0.000 2.672 327 S HA 0.416 4.938 4.470 0.087 0.000 0.276 327 S C 0.962 175.683 174.600 0.201 0.000 1.207 327 S CA -0.549 57.776 58.200 0.208 0.000 1.002 327 S CB 2.061 65.360 63.200 0.165 0.000 0.998 327 S HN 0.488 nan 8.310 nan 0.000 0.542 328 R N 0.518 121.079 120.500 0.103 0.000 2.081 328 R HA -0.069 4.323 4.340 0.087 0.000 0.235 328 R C 2.583 178.960 176.300 0.127 0.000 1.131 328 R CA 1.420 57.542 56.100 0.036 0.000 0.960 328 R CB -1.032 29.255 30.300 -0.021 0.000 0.856 328 R HN 0.827 nan 8.270 nan 0.000 0.436 329 A N 0.480 123.395 122.820 0.158 0.000 1.883 329 A HA -0.248 4.124 4.320 0.087 0.000 0.217 329 A C 1.996 179.745 177.584 0.276 0.000 1.186 329 A CA 1.443 53.582 52.037 0.170 0.000 0.624 329 A CB -0.769 18.308 19.000 0.129 0.000 0.822 329 A HN 0.453 nan 8.150 nan 0.000 0.444 330 Y N 0.495 120.894 120.300 0.166 0.000 2.163 330 Y HA -0.133 4.464 4.550 0.079 0.000 0.288 330 Y C 2.004 178.001 175.900 0.161 0.000 1.136 330 Y CA 1.563 59.779 58.100 0.194 0.000 1.147 330 Y CB -0.299 38.288 38.460 0.212 0.000 0.987 330 Y HN 0.275 nan 8.280 nan 0.000 0.509 331 I N -0.616 119.969 120.570 0.025 0.000 2.394 331 I HA -0.298 3.924 4.170 0.087 0.000 0.251 331 I C 2.390 178.450 176.117 -0.095 0.000 1.136 331 I CA 1.706 62.922 61.300 -0.140 0.000 1.425 331 I CB -0.619 37.340 38.000 -0.067 0.000 1.079 331 I HN 0.311 nan 8.210 nan 0.000 0.425 332 H N 0.538 119.572 119.070 -0.059 0.000 2.321 332 H HA -0.299 4.309 4.556 0.086 0.000 0.300 332 H C 2.424 177.734 175.328 -0.029 0.000 1.087 332 H CA 2.441 58.481 56.048 -0.014 0.000 1.319 332 H CB -0.167 29.650 29.762 0.092 0.000 1.379 332 H HN 0.409 nan 8.280 nan 0.000 0.501 333 H N -0.400 118.695 119.070 0.041 0.000 2.321 333 H HA -0.106 4.501 4.556 0.086 0.000 0.300 333 H C 2.016 177.233 175.328 -0.185 0.000 1.087 333 H CA 1.835 57.855 56.048 -0.046 0.000 1.319 333 H CB -0.500 29.277 29.762 0.025 0.000 1.379 333 H HN 0.353 nan 8.280 nan 0.000 0.501 334 L N 0.297 121.132 121.223 -0.648 0.000 2.012 334 L HA -0.168 4.224 4.340 0.087 0.000 0.210 334 L C 2.397 179.005 176.870 -0.436 0.000 1.073 334 L CA 1.281 55.723 54.840 -0.662 0.000 0.748 334 L CB -0.849 40.846 42.059 -0.606 0.000 0.891 334 L HN 0.438 nan 8.230 nan 0.000 0.431 335 I N -0.740 119.629 120.570 -0.335 0.000 2.252 335 I HA -0.255 3.968 4.170 0.087 0.000 0.245 335 I C 2.561 178.530 176.117 -0.246 0.000 1.102 335 I CA 1.252 62.401 61.300 -0.252 0.000 1.385 335 I CB -0.986 36.890 38.000 -0.207 0.000 1.064 335 I HN 0.323 nan 8.210 nan 0.000 0.414 336 R N 0.576 120.900 120.500 -0.295 0.000 2.148 336 R HA -0.023 4.370 4.340 0.087 0.000 0.227 336 R C 2.065 178.248 176.300 -0.196 0.000 1.103 336 R CA 1.171 57.124 56.100 -0.243 0.000 0.983 336 R CB -0.203 29.922 30.300 -0.293 0.000 0.874 336 R HN 0.320 nan 8.270 nan 0.000 0.451 337 A N 0.075 122.736 122.820 -0.266 0.000 2.218 337 A HA 0.201 4.573 4.320 0.087 0.000 0.209 337 A C 1.415 178.894 177.584 -0.175 0.000 1.168 337 A CA 0.683 52.586 52.037 -0.223 0.000 0.804 337 A CB -0.044 18.741 19.000 -0.359 0.000 0.834 337 A HN 0.403 nan 8.150 nan 0.000 0.482 338 G N -0.278 108.414 108.800 -0.181 0.000 2.160 338 G HA2 -0.216 3.796 3.960 0.087 0.000 0.251 338 G HA3 -0.216 3.796 3.960 0.087 0.000 0.251 338 G C -0.208 174.609 174.900 -0.138 0.000 1.008 338 G CA 0.297 45.315 45.100 -0.137 0.000 0.724 338 G HN 0.483 nan 8.290 nan 0.000 0.514 339 E N -0.525 119.563 120.200 -0.185 0.000 2.338 339 E HA 0.332 4.734 4.350 0.087 0.000 0.272 339 E C 1.832 178.342 176.600 -0.150 0.000 1.029 339 E CA -0.554 55.745 56.400 -0.168 0.000 0.872 339 E CB 0.713 30.279 29.700 -0.224 0.000 1.015 339 E HN 0.303 nan 8.360 nan 0.000 0.417 340 I N 2.122 122.625 120.570 -0.111 0.000 2.264 340 I HA -0.308 3.914 4.170 0.087 0.000 0.248 340 I C 2.210 178.259 176.117 -0.115 0.000 1.111 340 I CA 0.745 61.988 61.300 -0.095 0.000 1.382 340 I CB -0.177 37.783 38.000 -0.067 0.000 1.060 340 I HN 0.407 nan 8.210 nan 0.000 0.418 341 L N 1.135 122.277 121.223 -0.135 0.000 2.187 341 L HA -0.112 4.280 4.340 0.087 0.000 0.213 341 L C 2.285 179.023 176.870 -0.220 0.000 1.100 341 L CA 1.972 56.710 54.840 -0.170 0.000 0.765 341 L CB -1.054 40.901 42.059 -0.174 0.000 0.904 341 L HN 0.193 nan 8.230 nan 0.000 0.437 342 G N -1.211 107.448 108.800 -0.236 0.000 2.418 342 G HA2 -0.249 3.763 3.960 0.087 0.000 0.217 342 G HA3 -0.249 3.763 3.960 0.087 0.000 0.217 342 G C 1.599 176.400 174.900 -0.165 0.000 1.158 342 G CA 0.736 45.690 45.100 -0.242 0.000 0.771 342 G HN 0.595 nan 8.290 nan 0.000 0.545 343 A N 0.557 123.298 122.820 -0.131 0.000 1.898 343 A HA 0.080 4.452 4.320 0.087 0.000 0.216 343 A C 2.472 180.014 177.584 -0.069 0.000 1.181 343 A CA 1.752 53.736 52.037 -0.089 0.000 0.620 343 A CB -0.354 18.600 19.000 -0.076 0.000 0.819 343 A HN 0.374 nan 8.150 nan 0.000 0.442 344 M N -1.122 118.430 119.600 -0.081 0.000 2.080 344 M HA -0.160 4.372 4.480 0.087 0.000 0.260 344 M C 2.014 178.286 176.300 -0.046 0.000 1.068 344 M CA 1.359 56.624 55.300 -0.059 0.000 1.109 344 M CB -0.466 32.089 32.600 -0.075 0.000 1.342 344 M HN 0.327 nan 8.290 nan 0.000 0.405 345 L N -0.362 120.803 121.223 -0.097 0.000 2.056 345 L HA -0.139 4.253 4.340 0.087 0.000 0.207 345 L C 2.466 179.351 176.870 0.025 0.000 1.078 345 L CA 1.742 56.542 54.840 -0.067 0.000 0.749 345 L CB -0.834 41.112 42.059 -0.188 0.000 0.901 345 L HN 0.339 nan 8.230 nan 0.000 0.433 346 M N -1.320 118.274 119.600 -0.011 0.000 2.117 346 M HA -0.157 4.375 4.480 0.087 0.000 0.262 346 M C 2.200 178.552 176.300 0.087 0.000 1.065 346 M CA 1.702 57.021 55.300 0.031 0.000 1.114 346 M CB -1.372 31.209 32.600 -0.032 0.000 1.361 346 M HN 0.248 nan 8.290 nan 0.000 0.408 347 T N -0.066 114.515 114.554 0.045 0.000 2.746 347 T HA -0.178 4.224 4.350 0.087 0.000 0.267 347 T C 1.740 176.485 174.700 0.075 0.000 1.039 347 T CA 1.640 63.770 62.100 0.049 0.000 1.142 347 T CB -0.220 68.657 68.868 0.015 0.000 0.866 347 T HN 0.479 nan 8.240 nan 0.000 0.444 348 E N 0.204 120.458 120.200 0.090 0.000 2.077 348 E HA -0.261 4.141 4.350 0.087 0.000 0.193 348 E C 2.103 178.794 176.600 0.153 0.000 0.989 348 E CA 1.399 57.871 56.400 0.119 0.000 0.800 348 E CB -0.136 29.645 29.700 0.135 0.000 0.746 348 E HN 0.677 nan 8.360 nan 0.000 0.452 349 H N 0.601 119.742 119.070 0.119 0.000 2.321 349 H HA -0.078 4.527 4.556 0.082 0.000 0.300 349 H C 1.880 177.319 175.328 0.185 0.000 1.087 349 H CA 2.331 58.465 56.048 0.144 0.000 1.319 349 H CB -0.175 29.650 29.762 0.105 0.000 1.379 349 H HN 0.137 nan 8.280 nan 0.000 0.501 350 N N 0.347 119.028 118.700 -0.031 0.000 2.104 350 N HA -0.130 4.662 4.740 0.087 0.000 0.190 350 N C 2.143 177.709 175.510 0.093 0.000 1.024 350 N CA 1.594 54.682 53.050 0.063 0.000 0.853 350 N CB -0.253 38.373 38.487 0.232 0.000 1.008 350 N HN 0.470 nan 8.380 nan 0.000 0.424 351 I N 0.736 121.337 120.570 0.051 0.000 2.315 351 I HA -0.181 4.041 4.170 0.087 0.000 0.248 351 I C 2.184 178.360 176.117 0.098 0.000 1.117 351 I CA 0.728 62.065 61.300 0.062 0.000 1.404 351 I CB -0.203 37.842 38.000 0.076 0.000 1.071 351 I HN 0.061 nan 8.210 nan 0.000 0.419 352 A N 0.606 123.471 122.820 0.074 0.000 1.930 352 A HA -0.243 4.129 4.320 0.087 0.000 0.217 352 A C 2.213 179.805 177.584 0.012 0.000 1.175 352 A CA 1.254 53.337 52.037 0.078 0.000 0.627 352 A CB -0.893 18.174 19.000 0.112 0.000 0.815 352 A HN 0.447 nan 8.150 nan 0.000 0.443 353 F N -0.830 118.992 119.950 -0.214 0.000 2.134 353 F HA -0.183 4.394 4.527 0.083 0.000 0.299 353 F C 2.090 177.733 175.800 -0.261 0.000 1.097 353 F CA 1.754 59.576 58.000 -0.298 0.000 1.264 353 F CB -0.343 38.381 39.000 -0.459 0.000 1.001 353 F HN 0.290 nan 8.300 nan 0.000 0.479 354 Y N 0.701 120.837 120.300 -0.274 0.000 2.181 354 Y HA -0.244 4.358 4.550 0.086 0.000 0.288 354 Y C 2.616 178.321 175.900 -0.325 0.000 1.146 354 Y CA 1.758 59.570 58.100 -0.479 0.000 1.164 354 Y CB -0.756 37.230 38.460 -0.791 0.000 0.982 354 Y HN 0.104 nan 8.280 nan 0.000 0.515 355 Q N 0.076 119.883 119.800 0.012 0.000 2.124 355 Q HA -0.210 4.182 4.340 0.087 0.000 0.202 355 Q C 2.098 178.090 176.000 -0.014 0.000 0.977 355 Q CA 1.441 57.279 55.803 0.058 0.000 0.850 355 Q CB -0.454 28.359 28.738 0.125 0.000 0.901 355 Q HN 0.630 nan 8.270 nan 0.000 0.429 356 Q N 0.034 119.784 119.800 -0.083 0.000 2.167 356 Q HA -0.117 4.275 4.340 0.087 0.000 0.202 356 Q C 2.079 178.030 176.000 -0.081 0.000 0.970 356 Q CA 0.731 56.489 55.803 -0.075 0.000 0.855 356 Q CB -0.097 28.572 28.738 -0.116 0.000 0.911 356 Q HN 0.192 nan 8.270 nan 0.000 0.438 357 L N 0.070 121.167 121.223 -0.210 0.000 2.027 357 L HA -0.169 4.223 4.340 0.087 0.000 0.206 357 L C 1.955 178.722 176.870 -0.171 0.000 1.074 357 L CA 1.697 56.437 54.840 -0.166 0.000 0.745 357 L CB -0.315 41.442 42.059 -0.504 0.000 0.898 357 L HN 0.198 nan 8.230 nan 0.000 0.433 358 M N -0.952 118.559 119.600 -0.147 0.000 2.159 358 M HA -0.166 4.366 4.480 0.087 0.000 0.263 358 M C 2.320 178.561 176.300 -0.099 0.000 1.063 358 M CA 1.512 56.763 55.300 -0.081 0.000 1.110 358 M CB -1.473 31.147 32.600 0.033 0.000 1.374 358 M HN 0.393 nan 8.290 nan 0.000 0.411 359 Q N 0.989 120.738 119.800 -0.085 0.000 2.079 359 Q HA -0.091 4.301 4.340 0.087 0.000 0.200 359 Q C 1.876 177.764 176.000 -0.187 0.000 0.974 359 Q CA 1.774 57.524 55.803 -0.089 0.000 0.840 359 Q CB -0.105 28.617 28.738 -0.027 0.000 0.898 359 Q HN 0.464 nan 8.270 nan 0.000 0.430 360 K N -0.385 119.849 120.400 -0.276 0.000 2.148 360 K HA -0.064 4.308 4.320 0.087 0.000 0.204 360 K C 2.038 178.189 176.600 -0.749 0.000 1.050 360 K CA 1.252 57.220 56.287 -0.532 0.000 0.942 360 K CB -0.102 32.009 32.500 -0.647 0.000 0.724 360 K HN 0.272 nan 8.250 nan 0.000 0.446 361 I N 0.668 120.917 120.570 -0.534 0.000 2.202 361 I HA -0.255 3.967 4.170 0.087 0.000 0.242 361 I C 2.397 178.311 176.117 -0.339 0.000 1.091 361 I CA 1.161 62.227 61.300 -0.390 0.000 1.368 361 I CB -0.153 37.724 38.000 -0.204 0.000 1.058 361 I HN 0.125 nan 8.210 nan 0.000 0.410 362 R N 0.615 120.969 120.500 -0.243 0.000 2.073 362 R HA -0.178 4.214 4.340 0.087 0.000 0.234 362 R C 1.918 178.120 176.300 -0.163 0.000 1.134 362 R CA 1.668 57.661 56.100 -0.178 0.000 0.952 362 R CB -0.418 29.818 30.300 -0.107 0.000 0.850 362 R HN 0.376 nan 8.270 nan 0.000 0.433 363 D N 0.162 120.459 120.400 -0.172 0.000 2.117 363 D HA -0.122 4.570 4.640 0.087 0.000 0.197 363 D C 2.065 178.293 176.300 -0.121 0.000 0.987 363 D CA 1.844 55.762 54.000 -0.136 0.000 0.829 363 D CB -0.221 40.494 40.800 -0.141 0.000 0.961 363 D HN 0.225 nan 8.370 nan 0.000 0.460 364 S N 0.264 115.868 115.700 -0.161 0.000 2.402 364 S HA -0.086 4.436 4.470 0.087 0.000 0.229 364 S C 2.263 176.882 174.600 0.032 0.000 1.021 364 S CA 0.477 58.652 58.200 -0.042 0.000 0.974 364 S CB -0.543 62.661 63.200 0.006 0.000 0.800 364 S HN 0.239 nan 8.310 nan 0.000 0.484 365 I N 1.836 122.369 120.570 -0.061 0.000 2.202 365 I HA -0.118 4.104 4.170 0.087 0.000 0.242 365 I C 2.666 178.760 176.117 -0.039 0.000 1.091 365 I CA 1.198 62.459 61.300 -0.066 0.000 1.368 365 I CB -0.578 37.288 38.000 -0.224 0.000 1.058 365 I HN 0.290 nan 8.210 nan 0.000 0.410 366 S N 0.286 115.948 115.700 -0.062 0.000 2.400 366 S HA -0.186 4.337 4.470 0.087 0.000 0.232 366 S C 1.535 176.119 174.600 -0.026 0.000 1.025 366 S CA 1.291 59.462 58.200 -0.048 0.000 0.993 366 S CB -0.304 62.862 63.200 -0.057 0.000 0.808 366 S HN 0.492 nan 8.310 nan 0.000 0.478 367 E N 0.023 120.214 120.200 -0.016 0.000 2.463 367 E HA 0.267 4.669 4.350 0.087 0.000 0.193 367 E C 0.925 177.537 176.600 0.020 0.000 1.041 367 E CA 0.059 56.458 56.400 -0.002 0.000 0.879 367 E CB 0.254 29.950 29.700 -0.008 0.000 0.997 367 E HN 0.460 nan 8.360 nan 0.000 0.478 368 G N 3.101 111.921 108.800 0.034 0.000 2.273 368 G HA2 -0.346 3.666 3.960 0.087 0.000 0.280 368 G HA3 -0.346 3.666 3.960 0.087 0.000 0.280 368 G C 0.543 175.489 174.900 0.078 0.000 1.047 368 G CA 0.878 46.012 45.100 0.056 0.000 0.869 368 G HN 0.444 nan 8.290 nan 0.000 0.502 369 R N -1.724 118.840 120.500 0.106 0.000 2.615 369 R HA 0.430 4.822 4.340 0.087 0.000 0.448 369 R C 1.300 177.716 176.300 0.195 0.000 1.009 369 R CA -0.182 55.987 56.100 0.115 0.000 1.111 369 R CB -0.195 30.154 30.300 0.082 0.000 1.461 369 R HN 0.216 nan 8.270 nan 0.000 0.587 370 F N 1.885 121.874 119.950 0.065 0.000 2.134 370 F HA -0.094 4.485 4.527 0.087 0.000 0.299 370 F C 2.271 178.162 175.800 0.152 0.000 1.097 370 F CA 1.742 59.811 58.000 0.115 0.000 1.264 370 F CB -0.204 38.835 39.000 0.066 0.000 1.001 370 F HN 0.177 nan 8.300 nan 0.000 0.479 371 S N -0.444 115.201 115.700 -0.092 0.000 2.370 371 S HA -0.285 4.237 4.470 0.087 0.000 0.226 371 S C 2.098 176.615 174.600 -0.138 0.000 1.033 371 S CA 1.626 59.705 58.200 -0.202 0.000 1.011 371 S CB -0.511 62.650 63.200 -0.064 0.000 0.852 371 S HN 0.577 nan 8.310 nan 0.000 0.457 372 Q N 0.116 119.899 119.800 -0.028 0.000 2.119 372 Q HA -0.021 4.371 4.340 0.087 0.000 0.201 372 Q C 1.717 177.718 176.000 0.003 0.000 0.972 372 Q CA 1.755 57.556 55.803 -0.003 0.000 0.847 372 Q CB -0.775 27.985 28.738 0.036 0.000 0.903 372 Q HN 0.661 nan 8.270 nan 0.000 0.433 373 F N 0.300 120.204 119.950 -0.076 0.000 2.134 373 F HA -0.093 4.486 4.527 0.086 0.000 0.299 373 F C 1.874 177.644 175.800 -0.051 0.000 1.097 373 F CA 1.632 59.605 58.000 -0.045 0.000 1.264 373 F CB -0.752 38.259 39.000 0.018 0.000 1.001 373 F HN 0.121 nan 8.300 nan 0.000 0.479 374 A N 0.008 122.598 122.820 -0.385 0.000 1.902 374 A HA -0.271 4.101 4.320 0.087 0.000 0.217 374 A C 2.284 179.756 177.584 -0.187 0.000 1.181 374 A CA 1.847 53.653 52.037 -0.385 0.000 0.623 374 A CB -1.099 17.619 19.000 -0.471 0.000 0.818 374 A HN 0.637 nan 8.150 nan 0.000 0.443 375 Q N -0.527 119.179 119.800 -0.157 0.000 2.046 375 Q HA -0.220 4.172 4.340 0.087 0.000 0.200 375 Q C 1.286 177.239 176.000 -0.078 0.000 0.975 375 Q CA 1.832 57.588 55.803 -0.079 0.000 0.836 375 Q CB -0.153 28.549 28.738 -0.061 0.000 0.896 375 Q HN 0.610 nan 8.270 nan 0.000 0.428 376 D N -0.026 120.305 120.400 -0.115 0.000 2.117 376 D HA -0.148 4.544 4.640 0.087 0.000 0.198 376 D C 1.570 177.784 176.300 -0.144 0.000 0.982 376 D CA 0.798 54.735 54.000 -0.105 0.000 0.828 376 D CB -0.424 40.327 40.800 -0.083 0.000 0.967 376 D HN 0.284 nan 8.370 nan 0.000 0.464 377 F N 2.171 121.875 119.950 -0.410 0.000 2.095 377 F HA -0.156 4.423 4.527 0.086 0.000 0.298 377 F C 2.222 177.939 175.800 -0.138 0.000 1.104 377 F CA 1.512 59.284 58.000 -0.380 0.000 1.232 377 F CB -0.043 38.521 39.000 -0.728 0.000 0.987 377 F HN -0.211 nan 8.300 nan 0.000 0.475 378 R N 0.273 120.613 120.500 -0.266 0.000 2.075 378 R HA -0.056 4.336 4.340 0.087 0.000 0.232 378 R C 2.512 178.805 176.300 -0.013 0.000 1.126 378 R CA 1.091 57.124 56.100 -0.112 0.000 0.963 378 R CB -0.917 29.512 30.300 0.215 0.000 0.858 378 R HN 0.415 nan 8.270 nan 0.000 0.435 379 A N 1.258 124.061 122.820 -0.028 0.000 1.883 379 A HA -0.184 4.189 4.320 0.087 0.000 0.217 379 A C 2.161 179.727 177.584 -0.030 0.000 1.186 379 A CA 1.251 53.289 52.037 0.002 0.000 0.624 379 A CB -0.397 18.595 19.000 -0.012 0.000 0.822 379 A HN 0.134 nan 8.150 nan 0.000 0.444 380 R N -2.497 117.949 120.500 -0.091 0.000 2.100 380 R HA -0.047 4.345 4.340 0.087 0.000 0.220 380 R C 1.979 178.195 176.300 -0.140 0.000 1.091 380 R CA 1.263 57.318 56.100 -0.074 0.000 0.986 380 R CB -0.360 29.926 30.300 -0.024 0.000 0.888 380 R HN 0.650 nan 8.270 nan 0.000 0.444 381 Y N -0.185 119.802 120.300 -0.523 0.000 2.352 381 Y HA -0.063 4.538 4.550 0.085 0.000 0.292 381 Y C 0.019 175.463 175.900 -0.760 0.000 1.136 381 Y CA 1.005 58.642 58.100 -0.773 0.000 1.227 381 Y CB 0.196 37.773 38.460 -1.471 0.000 0.991 381 Y HN -0.152 nan 8.280 nan 0.000 0.545 382 F N 0.000 119.914 119.950 -0.060 0.000 2.286 382 F HA 0.000 4.580 4.527 0.088 0.000 0.279 382 F CA 0.000 57.966 58.000 -0.057 0.000 1.383 382 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574