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 1leh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIFKYMEKY DYEQLVFCQD EASGLKAVIA IHDTTLGPAL GGARMWTYNA DATA SEQUENCE EEEAIEDALR LARGMTYKNA AAGLNLGGGK TVIIGDPFAD KNEDMFRALG DATA SEQUENCE RFIQGLNGRY ITAEDVGTTV DDMDLIHQET DYVTGISPAF GSSGNPSPVT DATA SEQUENCE AYGVYRGMKA AAKEAFGSDS LEGLAVSVQG LGNVAKALCK KLNTEGAKLV DATA SEQUENCE VTDVNKAAVS AAVAEEGADA VAPNAIYGVT CDIFAPCALG AVLNDFTIPQ DATA SEQUENCE LKAKVIAGSA DNQLKDPRHG KYLHELGIVY APDYVINAGG VINVADELYG DATA SEQUENCE YNRTRAMKRV DGIYDSIEKI FAISKRDGVP SYVAADRMAE ERIAKVAKAR DATA SEQUENCE SQFLQDQRNI LNGR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 E N 5.525 125.754 120.200 0.048 0.000 1.986 2 E HA 0.228 4.581 4.350 0.005 0.000 0.264 2 E C 0.717 177.363 176.600 0.077 0.000 1.023 2 E CA -0.100 56.341 56.400 0.068 0.000 0.834 2 E CB 0.841 30.594 29.700 0.088 0.000 1.111 2 E HN 0.641 nan 8.360 nan 0.000 0.417 3 I N 1.112 121.683 120.570 0.002 0.000 2.127 3 I HA -0.319 3.854 4.170 0.005 0.000 0.241 3 I C 1.772 177.878 176.117 -0.020 0.000 1.075 3 I CA 1.410 62.659 61.300 -0.085 0.000 1.334 3 I CB -0.187 37.672 38.000 -0.235 0.000 1.040 3 I HN 0.392 nan 8.210 nan 0.000 0.405 4 F N 1.202 121.187 119.950 0.058 0.000 2.161 4 F HA -0.205 4.325 4.527 0.004 0.000 0.300 4 F C 2.463 178.315 175.800 0.086 0.000 1.089 4 F CA 1.428 59.469 58.000 0.067 0.000 1.282 4 F CB -0.598 38.428 39.000 0.043 0.000 1.010 4 F HN -0.062 nan 8.300 nan 0.000 0.485 5 K N -1.141 119.413 120.400 0.255 0.000 2.026 5 K HA -0.234 4.088 4.320 0.005 0.000 0.208 5 K C 2.063 178.767 176.600 0.174 0.000 1.048 5 K CA 1.673 58.062 56.287 0.171 0.000 0.929 5 K CB -0.653 31.918 32.500 0.118 0.000 0.713 5 K HN 0.239 nan 8.250 nan 0.000 0.439 6 Y N 1.506 121.846 120.300 0.067 0.000 2.200 6 Y HA -0.143 4.410 4.550 0.004 0.000 0.290 6 Y C 2.151 178.156 175.900 0.174 0.000 1.137 6 Y CA 1.388 59.539 58.100 0.084 0.000 1.163 6 Y CB -0.121 38.356 38.460 0.027 0.000 0.988 6 Y HN -0.011 nan 8.280 nan 0.000 0.518 7 M N -0.255 119.574 119.600 0.382 0.000 2.080 7 M HA -0.261 4.222 4.480 0.005 0.000 0.260 7 M C 2.304 178.875 176.300 0.451 0.000 1.068 7 M CA 2.291 57.852 55.300 0.436 0.000 1.109 7 M CB -0.474 32.290 32.600 0.273 0.000 1.342 7 M HN 0.318 nan 8.290 nan 0.000 0.405 8 E N 0.783 121.158 120.200 0.292 0.000 2.077 8 E HA -0.243 4.110 4.350 0.005 0.000 0.193 8 E C 2.049 178.707 176.600 0.097 0.000 0.989 8 E CA 1.193 57.705 56.400 0.187 0.000 0.800 8 E CB -0.044 29.733 29.700 0.128 0.000 0.746 8 E HN 0.301 nan 8.360 nan 0.000 0.452 9 K N -0.169 120.232 120.400 0.002 0.000 2.059 9 K HA -0.209 4.114 4.320 0.005 0.000 0.212 9 K C 0.969 177.350 176.600 -0.365 0.000 1.050 9 K CA 1.723 57.841 56.287 -0.282 0.000 0.927 9 K CB -0.146 32.037 32.500 -0.528 0.000 0.714 9 K HN 0.295 nan 8.250 nan 0.000 0.447 10 Y N 0.042 120.440 120.300 0.164 0.000 2.507 10 Y HA 0.152 4.705 4.550 0.004 0.000 0.254 10 Y C -0.258 175.731 175.900 0.149 0.000 1.171 10 Y CA -0.293 57.891 58.100 0.141 0.000 1.238 10 Y CB 0.482 38.994 38.460 0.088 0.000 1.148 10 Y HN 0.177 nan 8.280 nan 0.000 0.525 11 D N 0.205 120.771 120.400 0.277 0.000 2.705 11 D HA -0.259 4.383 4.640 0.005 0.000 0.240 11 D C -0.972 175.414 176.300 0.144 0.000 1.137 11 D CA 0.411 54.520 54.000 0.182 0.000 0.677 11 D CB -1.484 39.362 40.800 0.077 0.000 1.049 11 D HN 0.289 nan 8.370 nan 0.000 0.427 12 Y N 0.191 120.640 120.300 0.249 0.000 2.411 12 Y HA 0.191 4.744 4.550 0.004 0.000 0.333 12 Y C 2.046 178.007 175.900 0.101 0.000 1.186 12 Y CA 0.221 58.452 58.100 0.219 0.000 1.381 12 Y CB 0.640 39.257 38.460 0.262 0.000 1.273 12 Y HN 0.105 nan 8.280 nan 0.000 0.546 13 E N 1.126 121.429 120.200 0.172 0.000 2.021 13 E HA -0.068 4.285 4.350 0.005 0.000 0.189 13 E C -0.240 176.438 176.600 0.131 0.000 0.980 13 E CA 0.927 57.391 56.400 0.107 0.000 0.803 13 E CB 0.212 29.933 29.700 0.035 0.000 0.766 13 E HN 0.626 nan 8.360 nan 0.000 0.449 14 Q N -0.326 119.547 119.800 0.122 0.000 2.456 14 Q HA 0.519 4.861 4.340 0.005 0.000 0.284 14 Q C -1.807 174.204 176.000 0.019 0.000 1.061 14 Q CA -0.776 55.069 55.803 0.069 0.000 0.799 14 Q CB 2.615 31.372 28.738 0.032 0.000 1.445 14 Q HN -0.016 nan 8.270 nan 0.000 0.411 15 L N 1.491 122.697 121.223 -0.028 0.000 2.404 15 L HA 0.516 4.859 4.340 0.005 0.000 0.272 15 L C -1.769 175.056 176.870 -0.076 0.000 0.980 15 L CA -0.522 54.250 54.840 -0.113 0.000 0.836 15 L CB 1.985 43.967 42.059 -0.128 0.000 1.238 15 L HN 0.435 nan 8.230 nan 0.000 0.408 16 V N 5.496 125.301 119.914 -0.182 0.000 2.357 16 V HA 0.445 4.567 4.120 0.005 0.000 0.284 16 V C -0.542 175.416 176.094 -0.227 0.000 1.018 16 V CA -0.412 61.814 62.300 -0.123 0.000 0.841 16 V CB 1.023 32.767 31.823 -0.133 0.000 0.991 16 V HN 0.453 nan 8.190 nan 0.000 0.437 17 F N 3.315 123.137 119.950 -0.213 0.000 2.405 17 F HA 0.511 5.041 4.527 0.004 0.000 0.355 17 F C 0.535 176.143 175.800 -0.320 0.000 1.121 17 F CA -0.571 57.289 58.000 -0.232 0.000 1.112 17 F CB 0.978 39.863 39.000 -0.192 0.000 1.126 17 F HN 0.369 nan 8.300 nan 0.000 0.481 18 C N 3.911 123.054 119.300 -0.261 0.000 2.351 18 C HA 0.632 5.095 4.460 0.005 0.000 0.326 18 C C -0.353 174.459 174.990 -0.297 0.000 1.272 18 C CA -0.788 57.883 59.018 -0.578 0.000 1.650 18 C CB 1.040 28.320 27.740 -0.766 0.000 2.257 18 C HN 0.685 nan 8.230 nan 0.000 0.505 19 Q N 1.956 121.617 119.800 -0.232 0.000 2.359 19 Q HA 0.459 4.802 4.340 0.005 0.000 0.274 19 Q C -2.150 173.902 176.000 0.087 0.000 1.074 19 Q CA -0.057 55.723 55.803 -0.038 0.000 0.810 19 Q CB 2.428 31.151 28.738 -0.024 0.000 1.342 19 Q HN 0.898 nan 8.270 nan 0.000 0.427 20 D N 2.231 122.686 120.400 0.091 0.000 2.386 20 D HA 0.108 4.751 4.640 0.005 0.000 0.247 20 D C 0.438 176.767 176.300 0.048 0.000 1.336 20 D CA -0.170 53.894 54.000 0.106 0.000 0.976 20 D CB 1.056 41.936 40.800 0.135 0.000 1.257 20 D HN 0.589 nan 8.370 nan 0.000 0.570 21 E N 2.837 123.060 120.200 0.039 0.000 2.049 21 E HA -0.273 4.080 4.350 0.005 0.000 0.198 21 E C 1.747 178.356 176.600 0.016 0.000 1.007 21 E CA 1.366 57.779 56.400 0.021 0.000 0.809 21 E CB 0.062 29.773 29.700 0.018 0.000 0.749 21 E HN 0.597 nan 8.360 nan 0.000 0.450 22 A N 0.843 123.673 122.820 0.018 0.000 1.927 22 A HA -0.247 4.076 4.320 0.005 0.000 0.220 22 A C 2.315 179.904 177.584 0.008 0.000 1.185 22 A CA 2.773 54.817 52.037 0.012 0.000 0.639 22 A CB -0.705 18.302 19.000 0.012 0.000 0.820 22 A HN 0.451 nan 8.150 nan 0.000 0.451 23 S N -2.623 113.081 115.700 0.006 0.000 2.524 23 S HA 0.387 4.859 4.470 0.005 0.000 0.216 23 S C 1.441 176.031 174.600 -0.016 0.000 0.987 23 S CA 1.142 59.338 58.200 -0.006 0.000 0.909 23 S CB -0.066 63.124 63.200 -0.018 0.000 0.781 23 S HN 2.057 nan 8.310 nan 0.000 0.521 24 G N 1.182 109.977 108.800 -0.008 0.000 2.143 24 G HA2 -0.216 3.747 3.960 0.005 0.000 0.249 24 G HA3 -0.216 3.747 3.960 0.005 0.000 0.249 24 G C -0.062 174.821 174.900 -0.028 0.000 0.981 24 G CA 0.202 45.294 45.100 -0.013 0.000 0.665 24 G HN 0.605 nan 8.290 nan 0.000 0.528 25 L N 0.307 121.511 121.223 -0.031 0.000 2.513 25 L HA 0.415 4.758 4.340 0.005 0.000 0.272 25 L C 0.108 176.961 176.870 -0.029 0.000 1.187 25 L CA 0.820 55.631 54.840 -0.048 0.000 0.895 25 L CB 0.411 42.464 42.059 -0.010 0.000 1.147 25 L HN 0.202 nan 8.230 nan 0.000 0.483 26 K N 4.866 125.238 120.400 -0.047 0.000 2.613 26 K HA 0.644 4.967 4.320 0.005 0.000 0.248 26 K C -1.284 175.271 176.600 -0.076 0.000 0.959 26 K CA -0.403 55.857 56.287 -0.045 0.000 0.855 26 K CB 1.983 34.468 32.500 -0.025 0.000 1.143 26 K HN 0.688 nan 8.250 nan 0.000 0.437 27 A N 1.892 124.644 122.820 -0.113 0.000 2.556 27 A HA 0.776 5.099 4.320 0.005 0.000 0.294 27 A C -1.339 176.084 177.584 -0.268 0.000 1.091 27 A CA -0.691 51.252 52.037 -0.157 0.000 0.704 27 A CB 1.655 20.589 19.000 -0.110 0.000 1.300 27 A HN 0.297 nan 8.150 nan 0.000 0.406 28 V N 1.858 121.570 119.914 -0.336 0.000 2.483 28 V HA 0.442 4.565 4.120 0.005 0.000 0.297 28 V C -0.689 175.167 176.094 -0.396 0.000 1.027 28 V CA -0.121 61.870 62.300 -0.514 0.000 0.855 28 V CB 1.318 32.726 31.823 -0.691 0.000 0.995 28 V HN 0.688 nan 8.190 nan 0.000 0.424 29 I N 4.138 124.470 120.570 -0.397 0.000 2.330 29 I HA 0.711 4.884 4.170 0.005 0.000 0.289 29 I C 0.419 176.317 176.117 -0.365 0.000 1.001 29 I CA -0.420 60.638 61.300 -0.403 0.000 1.193 29 I CB 1.676 39.410 38.000 -0.443 0.000 1.345 29 I HN 0.685 nan 8.210 nan 0.000 0.461 30 A N 7.939 130.569 122.820 -0.317 0.000 2.288 30 A HA 0.823 5.145 4.320 0.005 0.000 0.320 30 A C -0.565 176.967 177.584 -0.086 0.000 1.217 30 A CA -0.400 51.528 52.037 -0.182 0.000 0.840 30 A CB 0.485 19.398 19.000 -0.147 0.000 1.179 30 A HN 0.707 nan 8.150 nan 0.000 0.504 31 I N 3.176 123.758 120.570 0.021 0.000 2.420 31 I HA 0.225 4.398 4.170 0.005 0.000 0.282 31 I C 1.189 177.427 176.117 0.201 0.000 1.019 31 I CA -0.298 61.048 61.300 0.076 0.000 1.130 31 I CB 1.267 39.280 38.000 0.021 0.000 1.262 31 I HN 1.027 nan 8.210 nan 0.000 0.454 32 H N 4.604 123.737 119.070 0.107 0.000 2.266 32 H HA 0.075 4.634 4.556 0.005 0.000 0.308 32 H C -0.304 174.982 175.328 -0.070 0.000 1.057 32 H CA 1.152 57.178 56.048 -0.036 0.000 1.330 32 H CB 0.713 30.365 29.762 -0.183 0.000 1.400 32 H HN 0.612 nan 8.280 nan 0.000 0.503 33 D N -0.778 119.423 120.400 -0.331 0.000 2.934 33 D HA 0.142 4.785 4.640 0.005 0.000 0.230 33 D C -0.582 175.645 176.300 -0.122 0.000 1.204 33 D CA -0.388 53.415 54.000 -0.329 0.000 0.873 33 D CB 1.910 42.442 40.800 -0.447 0.000 1.645 33 D HN 0.309 nan 8.370 nan 0.000 0.502 34 T N -0.616 113.883 114.554 -0.091 0.000 3.339 34 T HA 0.176 4.529 4.350 0.005 0.000 0.292 34 T C 1.116 175.785 174.700 -0.052 0.000 1.012 34 T CA -0.298 61.773 62.100 -0.049 0.000 0.937 34 T CB 0.185 69.037 68.868 -0.026 0.000 1.164 34 T HN 0.258 nan 8.240 nan 0.000 0.509 35 T N 2.359 116.872 114.554 -0.069 0.000 2.684 35 T HA 0.051 4.404 4.350 0.005 0.000 0.267 35 T C 1.631 176.305 174.700 -0.044 0.000 1.036 35 T CA 1.176 63.242 62.100 -0.058 0.000 1.148 35 T CB -0.275 68.551 68.868 -0.071 0.000 0.863 35 T HN 0.377 nan 8.240 nan 0.000 0.436 36 L N -0.097 121.100 121.223 -0.044 0.000 2.418 36 L HA 0.318 4.661 4.340 0.005 0.000 0.218 36 L C 1.363 178.219 176.870 -0.024 0.000 1.125 36 L CA 0.110 54.932 54.840 -0.030 0.000 0.835 36 L CB -0.194 41.849 42.059 -0.026 0.000 0.953 36 L HN 0.439 nan 8.230 nan 0.000 0.454 37 G N -1.298 107.486 108.800 -0.028 0.000 2.343 37 G HA2 0.126 4.089 3.960 0.005 0.000 0.289 37 G HA3 0.126 4.089 3.960 0.005 0.000 0.289 37 G C -3.084 171.798 174.900 -0.031 0.000 1.295 37 G CA -0.941 44.141 45.100 -0.030 0.000 0.869 37 G HN -0.342 nan 8.290 nan 0.000 0.522 38 P HA 0.423 nan 4.420 nan 0.000 0.268 38 P C 0.063 177.357 177.300 -0.010 0.000 1.208 38 P CA 0.421 63.494 63.100 -0.046 0.000 0.777 38 P CB 0.646 32.289 31.700 -0.095 0.000 0.875 39 A N 2.859 125.704 122.820 0.042 0.000 2.409 39 A HA 0.412 4.735 4.320 0.005 0.000 0.267 39 A C -0.412 177.226 177.584 0.091 0.000 1.127 39 A CA -0.213 51.892 52.037 0.113 0.000 0.795 39 A CB -0.642 18.486 19.000 0.214 0.000 1.061 39 A HN 0.582 nan 8.150 nan 0.000 0.502 40 L N 2.987 124.248 121.223 0.063 0.000 2.313 40 L HA 0.845 5.188 4.340 0.005 0.000 0.283 40 L C 0.068 176.994 176.870 0.093 0.000 1.013 40 L CA 0.463 55.306 54.840 0.005 0.000 0.816 40 L CB 1.828 43.877 42.059 -0.017 0.000 1.236 40 L HN 0.895 nan 8.230 nan 0.000 0.419 41 G N 2.688 111.560 108.800 0.119 0.000 2.752 41 G HA2 0.490 4.453 3.960 0.005 0.000 0.298 41 G HA3 0.490 4.453 3.960 0.005 0.000 0.298 41 G C -0.656 174.346 174.900 0.171 0.000 1.434 41 G CA -0.228 44.977 45.100 0.174 0.000 1.004 41 G HN 0.897 nan 8.290 nan 0.000 0.560 42 G N -0.385 108.478 108.800 0.105 0.000 2.614 42 G HA2 0.625 4.587 3.960 0.005 0.000 0.239 42 G HA3 0.625 4.587 3.960 0.005 0.000 0.239 42 G C 0.423 175.403 174.900 0.134 0.000 1.240 42 G CA 0.549 45.703 45.100 0.089 0.000 0.842 42 G HN 1.581 nan 8.290 nan 0.000 0.584 43 A N 1.329 124.226 122.820 0.128 0.000 2.249 43 A HA 0.684 5.007 4.320 0.005 0.000 0.314 43 A C 0.490 178.148 177.584 0.123 0.000 1.290 43 A CA -0.745 51.380 52.037 0.148 0.000 0.893 43 A CB 0.517 19.631 19.000 0.190 0.000 1.165 43 A HN 0.935 nan 8.150 nan 0.000 0.530 44 R N 2.251 122.820 120.500 0.114 0.000 2.664 44 R HA 0.786 5.129 4.340 0.005 0.000 0.286 44 R C -0.826 175.588 176.300 0.191 0.000 0.967 44 R CA -0.721 55.457 56.100 0.129 0.000 0.933 44 R CB 1.411 31.762 30.300 0.084 0.000 1.146 44 R HN 0.638 nan 8.270 nan 0.000 0.468 45 M N 4.077 123.816 119.600 0.232 0.000 2.181 45 M HA 0.437 4.920 4.480 0.005 0.000 0.323 45 M C -1.938 174.624 176.300 0.436 0.000 1.004 45 M CA -0.356 55.107 55.300 0.273 0.000 0.941 45 M CB 1.420 34.151 32.600 0.218 0.000 1.579 45 M HN 0.810 nan 8.290 nan 0.000 0.427 46 W N 3.046 124.417 121.300 0.119 0.000 3.146 46 W HA 0.317 4.979 4.660 0.004 0.000 0.319 46 W C -1.042 175.480 176.519 0.006 0.000 1.258 46 W CA -0.646 56.706 57.345 0.012 0.000 1.189 46 W CB 1.850 31.260 29.460 -0.084 0.000 1.412 46 W HN 0.687 nan 8.180 nan 0.000 0.567 47 T N 1.115 115.266 114.554 -0.672 0.000 2.851 47 T HA 0.449 4.802 4.350 0.005 0.000 0.298 47 T C -1.159 173.296 174.700 -0.407 0.000 0.977 47 T CA 0.276 62.124 62.100 -0.421 0.000 1.126 47 T CB 0.959 69.533 68.868 -0.489 0.000 0.916 47 T HN 0.221 nan 8.240 nan 0.000 0.529 48 Y N 1.990 122.273 120.300 -0.027 0.000 2.354 48 Y HA 0.344 4.897 4.550 0.005 0.000 0.330 48 Y C 1.283 177.183 175.900 0.001 0.000 1.011 48 Y CA -1.349 56.763 58.100 0.020 0.000 1.099 48 Y CB 1.664 40.147 38.460 0.039 0.000 1.179 48 Y HN 0.642 nan 8.280 nan 0.000 0.442 49 N N 1.819 120.600 118.700 0.136 0.000 2.109 49 N HA -0.003 4.740 4.740 0.005 0.000 0.188 49 N C 0.383 175.946 175.510 0.088 0.000 1.034 49 N CA 0.840 53.938 53.050 0.080 0.000 0.846 49 N CB 0.141 38.666 38.487 0.063 0.000 1.010 49 N HN 0.470 nan 8.380 nan 0.000 0.425 50 A N 0.673 123.562 122.820 0.115 0.000 2.330 50 A HA 0.290 4.613 4.320 0.005 0.000 0.327 50 A C 0.864 178.490 177.584 0.069 0.000 1.155 50 A CA -0.611 51.474 52.037 0.079 0.000 0.803 50 A CB 1.903 20.943 19.000 0.068 0.000 1.208 50 A HN 0.137 nan 8.150 nan 0.000 0.477 51 E N 0.905 121.123 120.200 0.030 0.000 2.070 51 E HA -0.231 4.122 4.350 0.005 0.000 0.197 51 E C 1.323 177.898 176.600 -0.041 0.000 1.004 51 E CA 2.030 58.428 56.400 -0.004 0.000 0.805 51 E CB 0.010 29.721 29.700 0.018 0.000 0.744 51 E HN 0.876 nan 8.360 nan 0.000 0.451 52 E N 0.315 120.507 120.200 -0.014 0.000 2.171 52 E HA -0.258 4.095 4.350 0.005 0.000 0.197 52 E C 2.006 178.578 176.600 -0.046 0.000 0.997 52 E CA 1.062 57.444 56.400 -0.031 0.000 0.810 52 E CB -0.101 29.595 29.700 -0.007 0.000 0.738 52 E HN 0.186 nan 8.360 nan 0.000 0.467 53 E N 0.801 121.006 120.200 0.009 0.000 2.031 53 E HA -0.152 4.201 4.350 0.005 0.000 0.193 53 E C 1.977 178.527 176.600 -0.083 0.000 0.994 53 E CA 1.390 57.836 56.400 0.077 0.000 0.800 53 E CB -0.291 29.594 29.700 0.308 0.000 0.752 53 E HN 0.290 nan 8.360 nan 0.000 0.447 54 A N 0.458 123.053 122.820 -0.375 0.000 1.877 54 A HA -0.178 4.144 4.320 0.005 0.000 0.216 54 A C 2.308 179.607 177.584 -0.475 0.000 1.186 54 A CA 1.545 53.066 52.037 -0.860 0.000 0.620 54 A CB -0.797 17.642 19.000 -0.935 0.000 0.822 54 A HN 0.281 nan 8.150 nan 0.000 0.443 55 I N -0.705 119.660 120.570 -0.342 0.000 2.208 55 I HA -0.293 3.880 4.170 0.005 0.000 0.245 55 I C 2.587 178.493 176.117 -0.351 0.000 1.097 55 I CA 1.974 63.072 61.300 -0.336 0.000 1.363 55 I CB -0.380 37.487 38.000 -0.220 0.000 1.051 55 I HN 0.529 nan 8.210 nan 0.000 0.413 56 E N 0.937 120.967 120.200 -0.283 0.000 2.072 56 E HA -0.255 4.098 4.350 0.005 0.000 0.191 56 E C 1.730 178.189 176.600 -0.234 0.000 0.985 56 E CA 1.463 57.685 56.400 -0.297 0.000 0.801 56 E CB 0.101 29.708 29.700 -0.156 0.000 0.750 56 E HN 0.338 nan 8.360 nan 0.000 0.452 57 D N -0.034 120.273 120.400 -0.155 0.000 2.104 57 D HA -0.147 4.496 4.640 0.005 0.000 0.194 57 D C 1.791 178.015 176.300 -0.127 0.000 0.994 57 D CA 1.470 55.420 54.000 -0.083 0.000 0.830 57 D CB -0.339 40.464 40.800 0.005 0.000 0.959 57 D HN 0.292 nan 8.370 nan 0.000 0.452 58 A N 0.441 123.137 122.820 -0.208 0.000 1.865 58 A HA -0.182 4.141 4.320 0.005 0.000 0.217 58 A C 2.429 179.909 177.584 -0.173 0.000 1.191 58 A CA 1.291 53.205 52.037 -0.205 0.000 0.623 58 A CB -0.986 17.835 19.000 -0.299 0.000 0.826 58 A HN 0.274 nan 8.150 nan 0.000 0.444 59 L N -1.324 119.730 121.223 -0.280 0.000 2.012 59 L HA -0.234 4.108 4.340 0.005 0.000 0.210 59 L C 2.884 179.736 176.870 -0.030 0.000 1.073 59 L CA 1.967 56.617 54.840 -0.316 0.000 0.748 59 L CB -0.482 41.103 42.059 -0.791 0.000 0.891 59 L HN 0.438 nan 8.230 nan 0.000 0.431 60 R N 0.251 120.697 120.500 -0.089 0.000 2.070 60 R HA -0.145 4.197 4.340 0.005 0.000 0.233 60 R C 2.359 178.639 176.300 -0.034 0.000 1.137 60 R CA 1.416 57.504 56.100 -0.021 0.000 0.945 60 R CB -0.225 30.055 30.300 -0.034 0.000 0.845 60 R HN 0.299 nan 8.270 nan 0.000 0.430 61 L N -0.012 121.190 121.223 -0.035 0.000 2.093 61 L HA -0.116 4.227 4.340 0.005 0.000 0.208 61 L C 2.701 179.570 176.870 -0.002 0.000 1.085 61 L CA 1.187 56.013 54.840 -0.025 0.000 0.755 61 L CB -0.581 41.467 42.059 -0.018 0.000 0.904 61 L HN 0.297 nan 8.230 nan 0.000 0.435 62 A N 0.297 123.136 122.820 0.032 0.000 1.902 62 A HA -0.261 4.062 4.320 0.005 0.000 0.217 62 A C 2.441 180.062 177.584 0.062 0.000 1.181 62 A CA 1.879 53.968 52.037 0.087 0.000 0.623 62 A CB -0.607 18.487 19.000 0.157 0.000 0.818 62 A HN 0.346 nan 8.150 nan 0.000 0.443 63 R N -0.604 119.872 120.500 -0.040 0.000 2.105 63 R HA -0.118 4.225 4.340 0.005 0.000 0.239 63 R C 2.198 178.418 176.300 -0.134 0.000 1.135 63 R CA 1.542 57.423 56.100 -0.366 0.000 0.967 63 R CB -0.641 29.261 30.300 -0.663 0.000 0.861 63 R HN 0.476 nan 8.270 nan 0.000 0.442 64 G N 0.461 109.188 108.800 -0.121 0.000 2.422 64 G HA2 -0.222 3.741 3.960 0.005 0.000 0.218 64 G HA3 -0.222 3.741 3.960 0.005 0.000 0.218 64 G C 1.367 176.240 174.900 -0.046 0.000 1.146 64 G CA 0.558 45.575 45.100 -0.139 0.000 0.769 64 G HN 0.169 nan 8.290 nan 0.000 0.547 65 M N 0.924 120.532 119.600 0.013 0.000 2.159 65 M HA -0.041 4.442 4.480 0.005 0.000 0.263 65 M C 2.661 179.003 176.300 0.071 0.000 1.063 65 M CA 1.284 56.614 55.300 0.051 0.000 1.110 65 M CB -1.610 31.033 32.600 0.072 0.000 1.374 65 M HN 0.140 nan 8.290 nan 0.000 0.411 66 T N 0.286 114.902 114.554 0.103 0.000 2.635 66 T HA -0.200 4.153 4.350 0.005 0.000 0.267 66 T C 1.720 176.406 174.700 -0.023 0.000 1.040 66 T CA 1.697 63.844 62.100 0.078 0.000 1.156 66 T CB -0.480 68.519 68.868 0.219 0.000 0.863 66 T HN 0.264 nan 8.240 nan 0.000 0.430 67 Y N 1.319 121.574 120.300 -0.075 0.000 2.145 67 Y HA -0.048 4.505 4.550 0.005 0.000 0.286 67 Y C 2.545 178.463 175.900 0.031 0.000 1.145 67 Y CA 1.129 59.174 58.100 -0.092 0.000 1.148 67 Y CB -0.320 37.923 38.460 -0.363 0.000 0.981 67 Y HN 0.129 nan 8.280 nan 0.000 0.507 68 K N 0.167 120.643 120.400 0.127 0.000 2.026 68 K HA -0.195 4.128 4.320 0.005 0.000 0.208 68 K C 1.701 178.401 176.600 0.167 0.000 1.048 68 K CA 1.768 58.200 56.287 0.240 0.000 0.929 68 K CB -0.114 32.483 32.500 0.161 0.000 0.713 68 K HN 0.211 nan 8.250 nan 0.000 0.439 69 N N 0.823 119.582 118.700 0.099 0.000 2.142 69 N HA -0.119 4.624 4.740 0.005 0.000 0.186 69 N C 1.719 177.260 175.510 0.053 0.000 1.023 69 N CA 1.387 54.479 53.050 0.070 0.000 0.852 69 N CB -0.541 37.977 38.487 0.052 0.000 0.998 69 N HN 0.324 nan 8.380 nan 0.000 0.424 70 A N 1.290 124.126 122.820 0.027 0.000 1.851 70 A HA -0.047 4.276 4.320 0.005 0.000 0.216 70 A C 2.373 179.976 177.584 0.031 0.000 1.195 70 A CA 2.380 54.416 52.037 -0.002 0.000 0.622 70 A CB -1.209 17.745 19.000 -0.077 0.000 0.831 70 A HN 0.311 nan 8.150 nan 0.000 0.444 71 A N -0.376 122.494 122.820 0.084 0.000 1.986 71 A HA 0.100 4.423 4.320 0.005 0.000 0.220 71 A C 2.338 179.951 177.584 0.048 0.000 1.171 71 A CA 2.167 54.255 52.037 0.086 0.000 0.640 71 A CB -0.928 18.175 19.000 0.173 0.000 0.811 71 A HN 1.244 nan 8.150 nan 0.000 0.451 72 A N -1.887 120.973 122.820 0.067 0.000 2.209 72 A HA 0.370 4.693 4.320 0.005 0.000 0.212 72 A C 1.898 179.502 177.584 0.034 0.000 1.158 72 A CA 1.303 53.370 52.037 0.049 0.000 0.742 72 A CB -1.022 18.020 19.000 0.070 0.000 0.790 72 A HN 1.967 nan 8.150 nan 0.000 0.472 73 G N -1.567 107.250 108.800 0.028 0.000 2.143 73 G HA2 -0.213 3.750 3.960 0.005 0.000 0.249 73 G HA3 -0.213 3.750 3.960 0.005 0.000 0.249 73 G C 0.063 174.981 174.900 0.031 0.000 0.981 73 G CA 0.349 45.461 45.100 0.020 0.000 0.665 73 G HN 0.456 nan 8.290 nan 0.000 0.528 74 L N -0.420 120.828 121.223 0.042 0.000 2.421 74 L HA 0.413 4.756 4.340 0.005 0.000 0.263 74 L C 0.684 177.582 176.870 0.047 0.000 1.122 74 L CA -0.713 54.163 54.840 0.059 0.000 0.804 74 L CB 0.860 42.962 42.059 0.071 0.000 1.150 74 L HN 0.120 nan 8.230 nan 0.000 0.457 75 N N 2.740 121.477 118.700 0.061 0.000 3.324 75 N HA 0.471 5.213 4.740 0.005 0.000 0.302 75 N C -1.235 174.287 175.510 0.019 0.000 1.360 75 N CA -0.067 53.004 53.050 0.035 0.000 1.190 75 N CB 0.190 38.703 38.487 0.044 0.000 1.462 75 N HN 0.320 nan 8.380 nan 0.000 0.532 76 L N -0.651 120.580 121.223 0.015 0.000 2.466 76 L HA 0.627 4.970 4.340 0.005 0.000 0.258 76 L C 0.696 177.569 176.870 0.005 0.000 0.973 76 L CA -1.122 53.722 54.840 0.007 0.000 0.826 76 L CB 1.993 44.063 42.059 0.017 0.000 1.372 76 L HN 0.219 nan 8.230 nan 0.000 0.409 77 G N -0.026 108.777 108.800 0.005 0.000 2.531 77 G HA2 0.617 4.580 3.960 0.005 0.000 0.281 77 G HA3 0.617 4.580 3.960 0.005 0.000 0.281 77 G C -0.515 174.414 174.900 0.047 0.000 1.382 77 G CA -0.287 44.817 45.100 0.007 0.000 1.045 77 G HN 0.736 nan 8.290 nan 0.000 0.533 78 G N -1.510 107.333 108.800 0.071 0.000 2.478 78 G HA2 0.662 4.625 3.960 0.005 0.000 0.317 78 G HA3 0.662 4.625 3.960 0.005 0.000 0.317 78 G C -0.325 174.664 174.900 0.148 0.000 1.259 78 G CA 0.222 45.392 45.100 0.117 0.000 0.933 78 G HN 1.022 nan 8.290 nan 0.000 0.478 79 G N 0.093 108.994 108.800 0.169 0.000 2.708 79 G HA2 0.719 4.682 3.960 0.005 0.000 0.289 79 G HA3 0.719 4.682 3.960 0.005 0.000 0.289 79 G C -1.619 173.371 174.900 0.149 0.000 1.416 79 G CA -0.854 44.341 45.100 0.158 0.000 0.829 79 G HN 0.709 nan 8.290 nan 0.000 0.480 80 K N -0.785 119.617 120.400 0.003 0.000 2.589 80 K HA 0.590 4.913 4.320 0.005 0.000 0.265 80 K C -1.221 175.306 176.600 -0.121 0.000 0.935 80 K CA -0.419 55.879 56.287 0.018 0.000 0.850 80 K CB 1.804 34.309 32.500 0.008 0.000 1.372 80 K HN 0.606 nan 8.250 nan 0.000 0.420 81 T N 1.871 116.416 114.554 -0.015 0.000 2.823 81 T HA 0.543 4.895 4.350 0.005 0.000 0.279 81 T C -1.112 173.570 174.700 -0.031 0.000 0.998 81 T CA -0.663 61.400 62.100 -0.062 0.000 0.994 81 T CB 1.401 70.293 68.868 0.039 0.000 0.960 81 T HN 0.219 nan 8.240 nan 0.000 0.448 82 V N 4.466 124.320 119.914 -0.099 0.000 2.407 82 V HA 0.453 4.576 4.120 0.005 0.000 0.291 82 V C -0.366 175.687 176.094 -0.069 0.000 1.018 82 V CA -0.743 61.511 62.300 -0.077 0.000 0.842 82 V CB 1.198 32.905 31.823 -0.194 0.000 0.996 82 V HN 0.787 nan 8.190 nan 0.000 0.426 83 I N 5.998 126.592 120.570 0.039 0.000 2.312 83 I HA 0.418 4.591 4.170 0.005 0.000 0.290 83 I C -0.131 176.039 176.117 0.087 0.000 1.008 83 I CA -0.382 60.934 61.300 0.028 0.000 1.226 83 I CB 1.570 39.601 38.000 0.051 0.000 1.371 83 I HN 0.441 nan 8.210 nan 0.000 0.468 84 I N 6.404 126.995 120.570 0.035 0.000 2.406 84 I HA 0.470 4.643 4.170 0.005 0.000 0.293 84 I C 0.779 176.948 176.117 0.086 0.000 1.101 84 I CA 0.535 61.905 61.300 0.116 0.000 1.334 84 I CB 0.251 38.282 38.000 0.051 0.000 1.421 84 I HN 0.793 nan 8.210 nan 0.000 0.513 85 G N 4.587 113.445 108.800 0.097 0.000 2.325 85 G HA2 0.057 4.020 3.960 0.005 0.000 0.297 85 G HA3 0.057 4.020 3.960 0.005 0.000 0.297 85 G C -1.942 172.924 174.900 -0.056 0.000 1.448 85 G CA -0.818 44.290 45.100 0.013 0.000 0.838 85 G HN 0.373 nan 8.290 nan 0.000 0.579 86 D N 1.081 121.432 120.400 -0.081 0.000 2.352 86 D HA 0.376 5.019 4.640 0.005 0.000 0.245 86 D C -0.907 175.324 176.300 -0.116 0.000 1.224 86 D CA -2.091 51.831 54.000 -0.131 0.000 0.879 86 D CB 1.896 42.665 40.800 -0.052 0.000 1.057 86 D HN -0.013 nan 8.370 nan 0.000 0.491 87 P HA -0.127 nan 4.420 nan 0.000 0.216 87 P C 1.277 178.397 177.300 -0.299 0.000 1.150 87 P CA 0.933 63.866 63.100 -0.279 0.000 0.837 87 P CB -0.026 31.425 31.700 -0.414 0.000 0.786 88 F N -0.112 119.837 119.950 -0.001 0.000 2.259 88 F HA 0.081 4.611 4.527 0.005 0.000 0.298 88 F C 2.395 178.198 175.800 0.005 0.000 1.088 88 F CA 1.268 59.271 58.000 0.005 0.000 1.358 88 F CB -1.094 37.894 39.000 -0.020 0.000 1.040 88 F HN -0.026 nan 8.300 nan 0.000 0.505 89 A N -1.658 121.248 122.820 0.143 0.000 2.340 89 A HA 0.174 4.497 4.320 0.005 0.000 0.213 89 A C 1.340 178.958 177.584 0.057 0.000 1.299 89 A CA 0.091 52.185 52.037 0.095 0.000 0.994 89 A CB 0.010 19.057 19.000 0.079 0.000 1.132 89 A HN 0.088 nan 8.150 nan 0.000 0.519 90 D N 0.695 121.119 120.400 0.040 0.000 2.354 90 D HA 0.087 4.730 4.640 0.005 0.000 0.209 90 D C 0.168 176.499 176.300 0.053 0.000 1.015 90 D CA 0.366 54.385 54.000 0.032 0.000 0.867 90 D CB 0.222 41.028 40.800 0.010 0.000 0.933 90 D HN 0.406 nan 8.370 nan 0.000 0.520 91 K N 1.635 122.089 120.400 0.091 0.000 2.414 91 K HA 0.147 4.469 4.320 0.005 0.000 0.272 91 K C 0.309 176.996 176.600 0.145 0.000 0.993 91 K CA 0.115 56.502 56.287 0.167 0.000 0.964 91 K CB 0.422 33.070 32.500 0.246 0.000 0.925 91 K HN 0.089 nan 8.250 nan 0.000 0.487 92 N N -0.916 117.898 118.700 0.191 0.000 2.708 92 N HA -0.008 4.734 4.740 0.005 0.000 0.257 92 N C 0.102 175.752 175.510 0.235 0.000 1.373 92 N CA -0.866 52.274 53.050 0.150 0.000 0.843 92 N CB 0.901 39.434 38.487 0.075 0.000 1.503 92 N HN 0.623 nan 8.380 nan 0.000 0.504 93 E N -0.054 120.245 120.200 0.165 0.000 2.028 93 E HA -0.228 4.125 4.350 0.005 0.000 0.191 93 E C 0.200 176.894 176.600 0.156 0.000 0.988 93 E CA 1.870 58.374 56.400 0.173 0.000 0.799 93 E CB -0.228 29.529 29.700 0.094 0.000 0.755 93 E HN 0.650 nan 8.360 nan 0.000 0.447 94 D N 1.500 121.949 120.400 0.082 0.000 2.158 94 D HA -0.257 4.386 4.640 0.005 0.000 0.197 94 D C 2.297 178.600 176.300 0.005 0.000 0.995 94 D CA 1.856 55.878 54.000 0.038 0.000 0.846 94 D CB -0.605 40.207 40.800 0.020 0.000 0.941 94 D HN 0.524 nan 8.370 nan 0.000 0.456 95 M N -1.044 118.529 119.600 -0.046 0.000 2.175 95 M HA -0.031 4.452 4.480 0.005 0.000 0.264 95 M C 1.790 177.905 176.300 -0.308 0.000 1.063 95 M CA 1.366 56.548 55.300 -0.197 0.000 1.119 95 M CB -0.539 31.872 32.600 -0.315 0.000 1.377 95 M HN -0.200 nan 8.290 nan 0.000 0.415 96 F N 0.888 120.864 119.950 0.043 0.000 2.293 96 F HA 0.095 4.625 4.527 0.004 0.000 0.297 96 F C 2.589 178.409 175.800 0.033 0.000 1.089 96 F CA 0.867 58.894 58.000 0.046 0.000 1.377 96 F CB -0.431 38.592 39.000 0.038 0.000 1.051 96 F HN 0.057 nan 8.300 nan 0.000 0.511 97 R N 0.458 121.045 120.500 0.145 0.000 2.073 97 R HA -0.074 4.269 4.340 0.005 0.000 0.234 97 R C 2.396 178.691 176.300 -0.008 0.000 1.134 97 R CA 1.288 57.424 56.100 0.061 0.000 0.952 97 R CB -1.447 28.871 30.300 0.029 0.000 0.850 97 R HN 0.303 nan 8.270 nan 0.000 0.433 98 A N 1.527 124.326 122.820 -0.036 0.000 1.877 98 A HA -0.155 4.168 4.320 0.005 0.000 0.216 98 A C 2.236 179.773 177.584 -0.079 0.000 1.186 98 A CA 1.259 53.226 52.037 -0.118 0.000 0.620 98 A CB -0.649 18.331 19.000 -0.034 0.000 0.822 98 A HN 0.218 nan 8.150 nan 0.000 0.443 99 L N 0.317 121.594 121.223 0.090 0.000 2.042 99 L HA -0.078 4.264 4.340 0.005 0.000 0.210 99 L C 2.382 179.367 176.870 0.192 0.000 1.076 99 L CA 2.381 57.355 54.840 0.223 0.000 0.749 99 L CB -1.121 41.022 42.059 0.140 0.000 0.893 99 L HN 0.319 nan 8.230 nan 0.000 0.432 100 G N -0.902 107.975 108.800 0.127 0.000 2.440 100 G HA2 -0.275 3.688 3.960 0.005 0.000 0.218 100 G HA3 -0.275 3.688 3.960 0.005 0.000 0.218 100 G C 1.761 176.693 174.900 0.055 0.000 1.154 100 G CA 0.852 46.018 45.100 0.111 0.000 0.767 100 G HN 0.417 nan 8.290 nan 0.000 0.552 101 R N -0.772 119.692 120.500 -0.060 0.000 2.075 101 R HA 0.020 4.362 4.340 0.005 0.000 0.232 101 R C 2.367 178.599 176.300 -0.114 0.000 1.126 101 R CA 1.126 57.137 56.100 -0.149 0.000 0.963 101 R CB -0.463 29.654 30.300 -0.305 0.000 0.858 101 R HN 0.368 nan 8.270 nan 0.000 0.435 102 F N 0.892 120.882 119.950 0.067 0.000 2.171 102 F HA -0.126 4.404 4.527 0.005 0.000 0.300 102 F C 2.172 178.035 175.800 0.106 0.000 1.090 102 F CA 0.947 58.989 58.000 0.069 0.000 1.293 102 F CB -0.377 38.652 39.000 0.049 0.000 1.013 102 F HN -0.046 nan 8.300 nan 0.000 0.486 103 I N -0.557 120.199 120.570 0.310 0.000 2.315 103 I HA -0.278 3.894 4.170 0.005 0.000 0.248 103 I C 2.451 178.748 176.117 0.299 0.000 1.117 103 I CA 1.210 62.697 61.300 0.312 0.000 1.404 103 I CB -0.461 37.728 38.000 0.316 0.000 1.071 103 I HN 0.121 nan 8.210 nan 0.000 0.419 104 Q N 1.474 121.419 119.800 0.243 0.000 2.170 104 Q HA -0.131 4.212 4.340 0.005 0.000 0.203 104 Q C 2.007 178.136 176.000 0.216 0.000 0.976 104 Q CA 1.887 57.840 55.803 0.250 0.000 0.858 104 Q CB -0.478 28.320 28.738 0.101 0.000 0.907 104 Q HN 0.459 nan 8.270 nan 0.000 0.433 105 G N -0.410 108.493 108.800 0.172 0.000 2.776 105 G HA2 -0.058 3.905 3.960 0.005 0.000 0.209 105 G HA3 -0.058 3.905 3.960 0.005 0.000 0.209 105 G C 0.936 175.921 174.900 0.141 0.000 1.145 105 G CA 0.332 45.522 45.100 0.150 0.000 0.791 105 G HN 0.385 nan 8.290 nan 0.000 0.530 106 L N -0.693 120.617 121.223 0.145 0.000 2.640 106 L HA 0.223 4.566 4.340 0.005 0.000 0.230 106 L C 1.035 177.911 176.870 0.011 0.000 1.123 106 L CA -0.248 54.645 54.840 0.089 0.000 0.900 106 L CB -0.029 42.098 42.059 0.114 0.000 1.146 106 L HN 0.153 nan 8.230 nan 0.000 0.484 107 N N 1.363 120.080 118.700 0.028 0.000 2.725 107 N HA -0.222 4.521 4.740 0.005 0.000 0.251 107 N C 0.846 176.142 175.510 -0.356 0.000 1.031 107 N CA 0.994 54.027 53.050 -0.029 0.000 0.720 107 N CB -0.958 37.550 38.487 0.036 0.000 0.930 107 N HN 0.588 nan 8.380 nan 0.000 0.543 108 G N -1.019 107.206 108.800 -0.959 0.000 2.195 108 G HA2 -0.358 3.604 3.960 0.005 0.000 0.246 108 G HA3 -0.358 3.604 3.960 0.005 0.000 0.246 108 G C 0.997 175.638 174.900 -0.432 0.000 0.984 108 G CA 0.501 44.979 45.100 -1.037 0.000 0.633 108 G HN 0.560 nan 8.290 nan 0.000 0.525 109 R N -1.130 119.233 120.500 -0.230 0.000 2.235 109 R HA 0.158 4.501 4.340 0.005 0.000 0.213 109 R C 0.382 176.699 176.300 0.029 0.000 1.059 109 R CA 1.125 57.182 56.100 -0.072 0.000 0.997 109 R CB 0.073 30.366 30.300 -0.012 0.000 0.884 109 R HN 0.490 nan 8.270 nan 0.000 0.462 110 Y N 0.029 120.235 120.300 -0.157 0.000 2.396 110 Y HA 0.392 4.945 4.550 0.005 0.000 0.332 110 Y C -1.395 174.477 175.900 -0.047 0.000 1.034 110 Y CA -1.510 56.545 58.100 -0.076 0.000 1.057 110 Y CB 0.990 39.433 38.460 -0.027 0.000 1.220 110 Y HN -0.213 nan 8.280 nan 0.000 0.440 111 I N 5.315 125.415 120.570 -0.783 0.000 2.404 111 I HA 0.436 4.608 4.170 0.005 0.000 0.293 111 I C 0.260 175.875 176.117 -0.836 0.000 0.992 111 I CA -0.517 60.430 61.300 -0.589 0.000 1.149 111 I CB 2.122 39.974 38.000 -0.246 0.000 1.315 111 I HN 0.633 nan 8.210 nan 0.000 0.446 112 T N 4.004 118.240 114.554 -0.530 0.000 2.923 112 T HA 0.925 5.278 4.350 0.005 0.000 0.281 112 T C -0.740 173.882 174.700 -0.130 0.000 0.995 112 T CA -0.336 61.598 62.100 -0.277 0.000 0.985 112 T CB 1.390 70.236 68.868 -0.037 0.000 1.114 112 T HN 0.785 nan 8.240 nan 0.000 0.548 113 A N 1.120 123.910 122.820 -0.051 0.000 2.586 113 A HA 0.578 4.901 4.320 0.005 0.000 0.291 113 A C -0.729 176.845 177.584 -0.017 0.000 1.062 113 A CA -0.795 51.203 52.037 -0.064 0.000 0.666 113 A CB 0.671 19.624 19.000 -0.078 0.000 1.281 113 A HN 0.931 nan 8.150 nan 0.000 0.421 114 E N 0.673 120.852 120.200 -0.035 0.000 2.418 114 E HA 0.412 4.765 4.350 0.005 0.000 0.261 114 E C -0.283 176.322 176.600 0.009 0.000 1.070 114 E CA 0.714 57.106 56.400 -0.013 0.000 0.931 114 E CB 0.740 30.424 29.700 -0.027 0.000 0.954 114 E HN 0.634 nan 8.360 nan 0.000 0.439 115 D N 0.920 121.331 120.400 0.018 0.000 3.650 115 D HA 0.140 4.782 4.640 0.005 0.000 0.341 115 D C -1.397 174.906 176.300 0.005 0.000 1.479 115 D CA -0.584 53.425 54.000 0.016 0.000 0.963 115 D CB 1.028 41.846 40.800 0.030 0.000 1.449 115 D HN 0.304 nan 8.370 nan 0.000 0.601 116 V N 1.107 121.008 119.914 -0.021 0.000 2.493 116 V HA 0.418 4.541 4.120 0.005 0.000 0.292 116 V C 1.559 177.668 176.094 0.025 0.000 1.016 116 V CA 1.672 63.935 62.300 -0.061 0.000 1.097 116 V CB 0.046 31.745 31.823 -0.207 0.000 0.947 116 V HN 0.921 nan 8.190 nan 0.000 0.479 117 G N 4.039 112.868 108.800 0.047 0.000 2.213 117 G HA2 -0.214 3.749 3.960 0.005 0.000 0.236 117 G HA3 -0.214 3.749 3.960 0.005 0.000 0.236 117 G C 0.303 175.231 174.900 0.046 0.000 0.991 117 G CA 0.160 45.309 45.100 0.083 0.000 0.629 117 G HN 1.119 nan 8.290 nan 0.000 0.517 118 T N -0.814 113.761 114.554 0.036 0.000 2.932 118 T HA 0.798 5.151 4.350 0.005 0.000 0.289 118 T C 0.014 174.689 174.700 -0.042 0.000 1.039 118 T CA 0.513 62.610 62.100 -0.005 0.000 1.024 118 T CB 2.480 71.363 68.868 0.025 0.000 1.090 118 T HN 1.324 nan 8.240 nan 0.000 0.496 119 T N -2.079 112.417 114.554 -0.098 0.000 2.888 119 T HA 0.494 4.846 4.350 0.005 0.000 0.288 119 T C 1.555 176.195 174.700 -0.101 0.000 1.063 119 T CA -0.195 61.858 62.100 -0.079 0.000 1.010 119 T CB 1.024 69.849 68.868 -0.072 0.000 1.214 119 T HN 1.027 nan 8.240 nan 0.000 0.533 120 V N -1.025 118.849 119.914 -0.067 0.000 2.759 120 V HA -0.029 4.094 4.120 0.005 0.000 0.256 120 V C 1.751 177.791 176.094 -0.090 0.000 1.080 120 V CA 1.720 63.979 62.300 -0.068 0.000 1.101 120 V CB -1.068 30.734 31.823 -0.034 0.000 0.698 120 V HN 0.800 nan 8.190 nan 0.000 0.477 121 D N 0.947 121.287 120.400 -0.099 0.000 2.144 121 D HA -0.149 4.493 4.640 0.005 0.000 0.200 121 D C 1.869 178.052 176.300 -0.195 0.000 0.978 121 D CA 1.745 55.678 54.000 -0.112 0.000 0.833 121 D CB -0.258 40.488 40.800 -0.089 0.000 0.961 121 D HN 0.510 nan 8.370 nan 0.000 0.470 122 D N 0.410 120.616 120.400 -0.324 0.000 2.117 122 D HA -0.098 4.545 4.640 0.005 0.000 0.197 122 D C 2.115 178.182 176.300 -0.388 0.000 0.987 122 D CA 0.637 54.245 54.000 -0.653 0.000 0.829 122 D CB -0.100 40.122 40.800 -0.964 0.000 0.961 122 D HN 0.152 nan 8.370 nan 0.000 0.460 123 M N 0.776 120.253 119.600 -0.205 0.000 2.296 123 M HA -0.084 4.399 4.480 0.005 0.000 0.265 123 M C 1.386 177.665 176.300 -0.035 0.000 1.064 123 M CA 0.918 56.163 55.300 -0.092 0.000 1.109 123 M CB -0.630 31.910 32.600 -0.099 0.000 1.396 123 M HN -0.079 nan 8.290 nan 0.000 0.430 124 D N 0.540 120.913 120.400 -0.046 0.000 2.144 124 D HA -0.046 4.597 4.640 0.005 0.000 0.200 124 D C 2.264 178.595 176.300 0.051 0.000 0.978 124 D CA 0.966 54.980 54.000 0.023 0.000 0.833 124 D CB -0.027 40.773 40.800 -0.000 0.000 0.961 124 D HN 0.322 nan 8.370 nan 0.000 0.470 125 L N 0.356 121.583 121.223 0.007 0.000 2.056 125 L HA -0.098 4.245 4.340 0.005 0.000 0.207 125 L C 2.556 179.482 176.870 0.092 0.000 1.078 125 L CA 0.589 55.458 54.840 0.048 0.000 0.749 125 L CB -0.277 41.822 42.059 0.066 0.000 0.901 125 L HN 0.005 nan 8.230 nan 0.000 0.433 126 I N -0.783 119.858 120.570 0.118 0.000 2.208 126 I HA -0.390 3.782 4.170 0.005 0.000 0.245 126 I C 2.604 178.792 176.117 0.118 0.000 1.097 126 I CA 1.451 62.838 61.300 0.145 0.000 1.363 126 I CB -0.532 37.564 38.000 0.160 0.000 1.051 126 I HN 0.360 nan 8.210 nan 0.000 0.413 127 H N 0.908 119.970 119.070 -0.013 0.000 2.457 127 H HA -0.180 4.378 4.556 0.004 0.000 0.297 127 H C 1.959 177.261 175.328 -0.042 0.000 1.092 127 H CA 1.004 57.027 56.048 -0.042 0.000 1.309 127 H CB 0.313 30.043 29.762 -0.053 0.000 1.382 127 H HN 0.430 nan 8.280 nan 0.000 0.535 128 Q N -0.032 119.723 119.800 -0.075 0.000 2.364 128 Q HA -0.098 4.245 4.340 0.005 0.000 0.207 128 Q C 1.181 177.106 176.000 -0.125 0.000 0.970 128 Q CA 0.827 56.554 55.803 -0.127 0.000 0.888 128 Q CB 0.241 28.947 28.738 -0.053 0.000 0.951 128 Q HN 0.674 nan 8.270 nan 0.000 0.469 129 E N -0.449 119.702 120.200 -0.082 0.000 2.490 129 E HA 0.109 4.461 4.350 0.005 0.000 0.209 129 E C 0.420 176.969 176.600 -0.084 0.000 0.971 129 E CA 0.205 56.563 56.400 -0.071 0.000 0.988 129 E CB 1.248 30.928 29.700 -0.033 0.000 1.029 129 E HN 0.031 nan 8.360 nan 0.000 0.496 130 T N -0.315 114.178 114.554 -0.102 0.000 2.830 130 T HA 0.170 4.523 4.350 0.005 0.000 0.322 130 T C -1.076 173.532 174.700 -0.153 0.000 1.501 130 T CA -0.578 61.432 62.100 -0.149 0.000 1.036 130 T CB 1.492 70.338 68.868 -0.036 0.000 1.379 130 T HN -0.289 nan 8.240 nan 0.000 0.493 131 D N 1.316 121.482 120.400 -0.390 0.000 2.349 131 D HA 0.096 4.738 4.640 0.005 0.000 0.214 131 D C -0.054 176.083 176.300 -0.271 0.000 1.063 131 D CA 0.354 54.202 54.000 -0.252 0.000 0.847 131 D CB 0.223 40.817 40.800 -0.344 0.000 0.933 131 D HN 0.502 nan 8.370 nan 0.000 0.513 132 Y N 1.299 121.608 120.300 0.014 0.000 2.971 132 Y HA 0.299 4.850 4.550 0.001 0.000 0.384 132 Y C 0.387 176.224 175.900 -0.107 0.000 1.166 132 Y CA -0.571 57.493 58.100 -0.060 0.000 1.973 132 Y CB -0.196 38.226 38.460 -0.063 0.000 2.082 132 Y HN -0.289 nan 8.280 nan 0.000 0.420 133 V N -0.341 119.569 119.914 -0.007 0.000 2.932 133 V HA 0.717 4.840 4.120 0.005 0.000 0.307 133 V C -0.769 175.222 176.094 -0.172 0.000 1.147 133 V CA -0.325 61.923 62.300 -0.086 0.000 0.951 133 V CB 2.625 34.418 31.823 -0.051 0.000 1.031 133 V HN 0.295 nan 8.190 nan 0.000 0.426 134 T N 3.190 117.624 114.554 -0.200 0.000 2.907 134 T HA 0.696 5.049 4.350 0.005 0.000 0.290 134 T C 0.525 175.004 174.700 -0.369 0.000 1.066 134 T CA 0.651 62.586 62.100 -0.276 0.000 1.012 134 T CB 1.332 70.063 68.868 -0.229 0.000 1.184 134 T HN 2.502 nan 8.240 nan 0.000 0.522 135 G N 1.615 110.054 108.800 -0.601 0.000 2.149 135 G HA2 -0.181 3.782 3.960 0.005 0.000 0.235 135 G HA3 -0.181 3.782 3.960 0.005 0.000 0.235 135 G C 0.412 175.062 174.900 -0.417 0.000 1.018 135 G CA 0.488 45.102 45.100 -0.810 0.000 0.728 135 G HN 1.132 nan 8.290 nan 0.000 0.508 136 I N -1.299 119.058 120.570 -0.356 0.000 4.327 136 I HA 0.429 4.602 4.170 0.005 0.000 0.331 136 I C 1.069 177.101 176.117 -0.142 0.000 1.348 136 I CA -0.449 60.719 61.300 -0.219 0.000 1.152 136 I CB -0.192 37.645 38.000 -0.271 0.000 1.151 136 I HN 0.585 nan 8.210 nan 0.000 0.410 137 S N 2.884 118.509 115.700 -0.125 0.000 2.560 137 S HA 0.289 4.762 4.470 0.005 0.000 0.284 137 S C -1.232 173.394 174.600 0.045 0.000 1.327 137 S CA -0.367 57.819 58.200 -0.024 0.000 1.055 137 S CB 0.423 63.634 63.200 0.017 0.000 0.868 137 S HN 0.133 nan 8.310 nan 0.000 0.506 138 P HA -0.071 nan 4.420 nan 0.000 0.215 138 P C 1.577 178.903 177.300 0.044 0.000 1.153 138 P CA 1.966 65.088 63.100 0.037 0.000 0.853 138 P CB -0.307 31.412 31.700 0.032 0.000 0.788 139 A N -1.137 121.727 122.820 0.073 0.000 1.930 139 A HA -0.180 4.143 4.320 0.005 0.000 0.217 139 A C 2.138 179.751 177.584 0.048 0.000 1.175 139 A CA 1.215 53.309 52.037 0.095 0.000 0.627 139 A CB -1.793 17.305 19.000 0.163 0.000 0.815 139 A HN 0.124 nan 8.150 nan 0.000 0.443 140 F N 1.284 121.132 119.950 -0.170 0.000 2.095 140 F HA -0.114 4.416 4.527 0.005 0.000 0.298 140 F C 2.321 177.925 175.800 -0.327 0.000 1.104 140 F CA 1.755 59.446 58.000 -0.515 0.000 1.232 140 F CB -0.734 37.985 39.000 -0.469 0.000 0.987 140 F HN 0.204 nan 8.300 nan 0.000 0.475 141 G N -1.190 107.559 108.800 -0.085 0.000 2.432 141 G HA2 -0.220 3.743 3.960 0.005 0.000 0.219 141 G HA3 -0.220 3.743 3.960 0.005 0.000 0.219 141 G C 1.710 176.526 174.900 -0.139 0.000 1.135 141 G CA 0.987 46.029 45.100 -0.097 0.000 0.767 141 G HN 0.448 nan 8.290 nan 0.000 0.550 142 S N -0.010 115.631 115.700 -0.098 0.000 2.436 142 S HA 0.040 4.513 4.470 0.005 0.000 0.228 142 S C 1.707 176.258 174.600 -0.082 0.000 1.014 142 S CA 1.195 59.358 58.200 -0.063 0.000 0.950 142 S CB 0.112 63.304 63.200 -0.013 0.000 0.784 142 S HN 0.628 nan 8.310 nan 0.000 0.504 143 S N -0.631 114.990 115.700 -0.131 0.000 3.022 143 S HA 0.417 4.890 4.470 0.005 0.000 0.247 143 S C 0.373 174.935 174.600 -0.062 0.000 0.845 143 S CA -0.147 58.024 58.200 -0.048 0.000 1.104 143 S CB 0.377 63.634 63.200 0.094 0.000 1.228 143 S HN 0.331 nan 8.310 nan 0.000 0.532 144 G N 1.639 110.108 108.800 -0.551 0.000 4.238 144 G HA2 0.212 4.175 3.960 0.005 0.000 0.292 144 G HA3 0.212 4.175 3.960 0.005 0.000 0.292 144 G C -0.121 174.389 174.900 -0.651 0.000 1.036 144 G CA -0.727 43.917 45.100 -0.759 0.000 0.812 144 G HN 0.560 nan 8.290 nan 0.000 0.489 145 N N 1.832 120.315 118.700 -0.362 0.000 2.276 145 N HA -0.026 4.717 4.740 0.005 0.000 0.279 145 N C -0.826 174.619 175.510 -0.107 0.000 1.379 145 N CA -0.884 52.045 53.050 -0.203 0.000 0.886 145 N CB 1.405 39.825 38.487 -0.111 0.000 1.199 145 N HN -0.012 nan 8.380 nan 0.000 0.493 146 P HA -0.238 nan 4.420 nan 0.000 0.217 146 P C 1.103 178.430 177.300 0.046 0.000 1.158 146 P CA 1.453 64.579 63.100 0.044 0.000 0.887 146 P CB 0.030 31.789 31.700 0.097 0.000 0.792 147 S N 0.505 116.221 115.700 0.027 0.000 2.377 147 S HA -0.147 4.326 4.470 0.005 0.000 0.224 147 S C -0.386 174.240 174.600 0.043 0.000 1.042 147 S CA 2.284 60.502 58.200 0.031 0.000 1.086 147 S CB -2.585 60.625 63.200 0.016 0.000 0.995 147 S HN 0.262 nan 8.310 nan 0.000 0.428 148 P HA -0.131 nan 4.420 nan 0.000 0.219 148 P C 1.639 178.996 177.300 0.094 0.000 1.158 148 P CA 1.224 64.349 63.100 0.041 0.000 0.895 148 P CB -0.367 31.337 31.700 0.007 0.000 0.792 149 V N -0.861 119.106 119.914 0.089 0.000 2.323 149 V HA -0.180 3.943 4.120 0.005 0.000 0.244 149 V C 2.425 178.624 176.094 0.175 0.000 1.041 149 V CA 2.519 64.902 62.300 0.139 0.000 1.025 149 V CB -2.068 29.825 31.823 0.116 0.000 0.656 149 V HN 0.154 nan 8.190 nan 0.000 0.451 150 T N 0.845 115.473 114.554 0.124 0.000 2.720 150 T HA -0.171 4.182 4.350 0.005 0.000 0.268 150 T C 2.129 176.893 174.700 0.105 0.000 1.037 150 T CA 1.675 63.839 62.100 0.107 0.000 1.144 150 T CB -0.492 68.422 68.868 0.077 0.000 0.864 150 T HN 0.565 nan 8.240 nan 0.000 0.444 151 A N 0.883 123.765 122.820 0.103 0.000 1.865 151 A HA -0.168 4.155 4.320 0.005 0.000 0.217 151 A C 2.080 179.745 177.584 0.135 0.000 1.191 151 A CA 1.868 53.957 52.037 0.087 0.000 0.623 151 A CB -1.259 17.781 19.000 0.066 0.000 0.826 151 A HN 0.558 nan 8.150 nan 0.000 0.444 152 Y N 0.848 121.201 120.300 0.087 0.000 2.114 152 Y HA -0.194 4.359 4.550 0.005 0.000 0.282 152 Y C 2.511 178.506 175.900 0.157 0.000 1.165 152 Y CA 1.699 59.893 58.100 0.157 0.000 1.148 152 Y CB -0.807 37.721 38.460 0.113 0.000 0.972 152 Y HN 0.242 nan 8.280 nan 0.000 0.504 153 G N -0.889 107.993 108.800 0.138 0.000 2.440 153 G HA2 -0.245 3.717 3.960 0.005 0.000 0.218 153 G HA3 -0.245 3.717 3.960 0.005 0.000 0.218 153 G C 1.736 176.618 174.900 -0.030 0.000 1.154 153 G CA 1.395 46.518 45.100 0.039 0.000 0.767 153 G HN 0.371 nan 8.290 nan 0.000 0.552 154 V N -0.015 119.902 119.914 0.006 0.000 2.407 154 V HA -0.186 3.937 4.120 0.005 0.000 0.248 154 V C 2.272 178.373 176.094 0.012 0.000 1.055 154 V CA 1.615 63.909 62.300 -0.010 0.000 1.049 154 V CB -0.704 31.118 31.823 -0.001 0.000 0.662 154 V HN 0.455 nan 8.190 nan 0.000 0.455 155 Y N 1.964 122.174 120.300 -0.150 0.000 2.030 155 Y HA -0.275 4.277 4.550 0.004 0.000 0.274 155 Y C 2.770 178.562 175.900 -0.181 0.000 1.153 155 Y CA 1.834 59.831 58.100 -0.173 0.000 1.115 155 Y CB -0.640 37.677 38.460 -0.238 0.000 0.969 155 Y HN 0.140 nan 8.280 nan 0.000 0.488 156 R N -0.425 119.845 120.500 -0.383 0.000 2.091 156 R HA -0.148 4.195 4.340 0.005 0.000 0.238 156 R C 2.565 178.755 176.300 -0.183 0.000 1.136 156 R CA 1.290 57.180 56.100 -0.350 0.000 0.959 156 R CB -1.401 28.721 30.300 -0.297 0.000 0.856 156 R HN 0.536 nan 8.270 nan 0.000 0.437 157 G N 1.044 109.745 108.800 -0.165 0.000 2.432 157 G HA2 -0.273 3.690 3.960 0.005 0.000 0.219 157 G HA3 -0.273 3.690 3.960 0.005 0.000 0.219 157 G C 1.471 176.257 174.900 -0.190 0.000 1.135 157 G CA 0.502 45.488 45.100 -0.190 0.000 0.767 157 G HN 0.206 nan 8.290 nan 0.000 0.550 158 M N 0.030 119.551 119.600 -0.132 0.000 2.132 158 M HA -0.013 4.470 4.480 0.005 0.000 0.263 158 M C 2.579 178.801 176.300 -0.130 0.000 1.065 158 M CA 1.528 56.769 55.300 -0.099 0.000 1.122 158 M CB -0.091 32.502 32.600 -0.011 0.000 1.365 158 M HN 0.158 nan 8.290 nan 0.000 0.411 159 K N 0.086 120.396 120.400 -0.151 0.000 2.026 159 K HA -0.081 4.241 4.320 0.005 0.000 0.208 159 K C 1.937 178.379 176.600 -0.263 0.000 1.048 159 K CA 1.480 57.688 56.287 -0.132 0.000 0.929 159 K CB -0.421 32.038 32.500 -0.068 0.000 0.713 159 K HN 0.369 nan 8.250 nan 0.000 0.439 160 A N 1.580 124.046 122.820 -0.591 0.000 2.024 160 A HA -0.124 4.199 4.320 0.005 0.000 0.220 160 A C 2.322 179.761 177.584 -0.242 0.000 1.164 160 A CA 1.803 53.322 52.037 -0.863 0.000 0.643 160 A CB -0.615 17.700 19.000 -1.141 0.000 0.806 160 A HN 0.358 nan 8.150 nan 0.000 0.451 161 A N -0.145 122.587 122.820 -0.148 0.000 1.872 161 A HA 0.261 4.584 4.320 0.005 0.000 0.214 161 A C 2.524 180.006 177.584 -0.170 0.000 1.187 161 A CA 1.753 53.781 52.037 -0.015 0.000 0.614 161 A CB -1.105 17.869 19.000 -0.043 0.000 0.826 161 A HN 1.026 nan 8.150 nan 0.000 0.442 162 A N 0.200 122.891 122.820 -0.215 0.000 1.873 162 A HA -0.270 4.053 4.320 0.005 0.000 0.218 162 A C 2.044 179.546 177.584 -0.137 0.000 1.193 162 A CA 2.620 54.499 52.037 -0.263 0.000 0.629 162 A CB -0.689 18.232 19.000 -0.131 0.000 0.826 162 A HN 0.540 nan 8.150 nan 0.000 0.447 163 K N -0.311 120.038 120.400 -0.085 0.000 2.066 163 K HA -0.318 4.005 4.320 0.005 0.000 0.221 163 K C 1.983 178.547 176.600 -0.059 0.000 1.056 163 K CA 2.566 58.829 56.287 -0.040 0.000 0.950 163 K CB -0.272 32.203 32.500 -0.040 0.000 0.726 163 K HN 0.574 nan 8.250 nan 0.000 0.456 164 E N -1.035 119.076 120.200 -0.149 0.000 2.216 164 E HA -0.027 4.326 4.350 0.005 0.000 0.192 164 E C 1.363 177.854 176.600 -0.181 0.000 0.988 164 E CA 1.067 57.318 56.400 -0.248 0.000 0.834 164 E CB -0.018 29.288 29.700 -0.656 0.000 0.772 164 E HN 0.429 nan 8.360 nan 0.000 0.479 165 A N 0.257 122.982 122.820 -0.158 0.000 1.922 165 A HA 0.130 4.452 4.320 0.005 0.000 0.216 165 A C 0.553 178.327 177.584 0.316 0.000 1.370 165 A CA 0.276 52.315 52.037 0.005 0.000 0.627 165 A CB -0.371 18.490 19.000 -0.232 0.000 1.060 165 A HN 0.267 nan 8.150 nan 0.000 0.487 166 F N 1.539 121.464 119.950 -0.042 0.000 2.705 166 F HA 0.382 4.912 4.527 0.005 0.000 0.355 166 F C 1.864 177.653 175.800 -0.018 0.000 1.172 166 F CA -0.539 57.447 58.000 -0.022 0.000 1.332 166 F CB -1.486 37.510 39.000 -0.008 0.000 1.621 166 F HN 0.494 nan 8.300 nan 0.000 0.605 167 G N 0.646 109.533 108.800 0.146 0.000 4.116 167 G HA2 -0.444 3.519 3.960 0.005 0.000 0.257 167 G HA3 -0.444 3.519 3.960 0.005 0.000 0.257 167 G C 1.202 176.142 174.900 0.067 0.000 1.857 167 G CA 1.287 46.433 45.100 0.076 0.000 1.973 167 G HN 0.688 nan 8.290 nan 0.000 0.865 168 S N 0.796 116.546 115.700 0.083 0.000 2.549 168 S HA 0.455 4.928 4.470 0.005 0.000 0.260 168 S C 0.947 175.590 174.600 0.072 0.000 1.217 168 S CA 1.044 59.288 58.200 0.073 0.000 1.001 168 S CB 1.344 64.587 63.200 0.071 0.000 1.059 168 S HN 1.189 nan 8.310 nan 0.000 0.537 169 D N -0.946 119.499 120.400 0.075 0.000 2.556 169 D HA 0.240 4.883 4.640 0.005 0.000 0.237 169 D C 0.015 176.357 176.300 0.069 0.000 1.296 169 D CA -0.299 53.743 54.000 0.071 0.000 0.807 169 D CB -0.245 40.632 40.800 0.129 0.000 1.084 169 D HN 0.290 nan 8.370 nan 0.000 0.510 170 S N 0.164 115.909 115.700 0.076 0.000 2.562 170 S HA 0.365 4.838 4.470 0.005 0.000 0.275 170 S C 1.090 175.747 174.600 0.095 0.000 1.281 170 S CA -0.608 57.639 58.200 0.078 0.000 1.045 170 S CB 0.651 63.893 63.200 0.070 0.000 0.962 170 S HN 0.271 nan 8.310 nan 0.000 0.503 171 L N 2.505 123.791 121.223 0.104 0.000 2.591 171 L HA 0.256 4.599 4.340 0.005 0.000 0.228 171 L C 1.086 178.020 176.870 0.105 0.000 1.133 171 L CA 0.112 55.022 54.840 0.117 0.000 0.880 171 L CB -0.310 41.837 42.059 0.147 0.000 1.033 171 L HN 0.691 nan 8.230 nan 0.000 0.450 172 E N 0.717 120.971 120.200 0.090 0.000 2.558 172 E HA 0.143 4.496 4.350 0.005 0.000 0.255 172 E C 1.213 177.854 176.600 0.068 0.000 0.968 172 E CA 1.015 57.458 56.400 0.071 0.000 0.939 172 E CB 0.306 30.041 29.700 0.059 0.000 0.921 172 E HN 0.317 nan 8.360 nan 0.000 0.477 173 G N 4.281 113.115 108.800 0.056 0.000 4.365 173 G HA2 -0.329 3.634 3.960 0.005 0.000 0.214 173 G HA3 -0.329 3.634 3.960 0.005 0.000 0.214 173 G C 0.207 175.142 174.900 0.058 0.000 1.450 173 G CA -0.136 44.992 45.100 0.046 0.000 0.937 173 G HN 0.640 nan 8.290 nan 0.000 0.625 174 L N 1.434 122.710 121.223 0.087 0.000 3.605 174 L HA 0.101 4.444 4.340 0.005 0.000 0.434 174 L C 1.110 178.037 176.870 0.095 0.000 1.161 174 L CA 0.736 55.650 54.840 0.122 0.000 0.727 174 L CB -0.210 41.966 42.059 0.195 0.000 1.020 174 L HN 1.089 nan 8.230 nan 0.000 0.781 175 A N 5.314 128.194 122.820 0.100 0.000 2.260 175 A HA 0.668 4.991 4.320 0.005 0.000 0.314 175 A C -0.433 177.211 177.584 0.100 0.000 1.257 175 A CA -0.419 51.665 52.037 0.078 0.000 0.871 175 A CB 1.359 20.392 19.000 0.056 0.000 1.166 175 A HN 0.408 nan 8.150 nan 0.000 0.522 176 V N 2.745 122.707 119.914 0.080 0.000 2.588 176 V HA 0.399 4.522 4.120 0.005 0.000 0.304 176 V C 0.024 176.167 176.094 0.081 0.000 1.042 176 V CA -0.555 61.798 62.300 0.089 0.000 0.877 176 V CB 2.326 34.193 31.823 0.073 0.000 0.996 176 V HN 0.963 nan 8.190 nan 0.000 0.425 177 S N 4.315 120.086 115.700 0.120 0.000 2.465 177 S HA 0.544 5.017 4.470 0.005 0.000 0.279 177 S C -0.395 174.299 174.600 0.157 0.000 1.201 177 S CA -0.618 57.658 58.200 0.126 0.000 1.053 177 S CB 1.292 64.570 63.200 0.130 0.000 0.953 177 S HN 0.430 nan 8.310 nan 0.000 0.488 178 V N 4.218 124.184 119.914 0.087 0.000 2.275 178 V HA 0.278 4.401 4.120 0.005 0.000 0.272 178 V C 0.224 176.352 176.094 0.056 0.000 1.028 178 V CA -0.533 61.801 62.300 0.057 0.000 0.810 178 V CB 0.886 32.721 31.823 0.021 0.000 1.043 178 V HN 0.950 nan 8.190 nan 0.000 0.453 179 Q N 4.089 123.943 119.800 0.091 0.000 2.344 179 Q HA 0.530 4.873 4.340 0.005 0.000 0.253 179 Q C 0.253 176.272 176.000 0.031 0.000 1.050 179 Q CA 0.573 56.423 55.803 0.079 0.000 0.912 179 Q CB 0.733 29.586 28.738 0.191 0.000 1.258 179 Q HN 1.042 nan 8.270 nan 0.000 0.443 180 G N 2.981 111.794 108.800 0.023 0.000 2.911 180 G HA2 -0.112 3.850 3.960 0.005 0.000 0.686 180 G HA3 -0.112 3.850 3.960 0.005 0.000 0.686 180 G C -0.582 174.323 174.900 0.009 0.000 1.136 180 G CA -0.646 44.464 45.100 0.017 0.000 0.764 180 G HN 0.660 nan 8.290 nan 0.000 0.626 181 L N 2.090 123.318 121.223 0.010 0.000 3.291 181 L HA 0.438 4.781 4.340 0.005 0.000 0.307 181 L C 1.474 178.347 176.870 0.006 0.000 1.303 181 L CA -0.027 54.816 54.840 0.005 0.000 0.949 181 L CB 0.434 42.496 42.059 0.005 0.000 1.375 181 L HN 0.863 nan 8.230 nan 0.000 0.596 182 G N -0.128 108.677 108.800 0.008 0.000 2.653 182 G HA2 0.066 4.029 3.960 0.005 0.000 0.265 182 G HA3 0.066 4.029 3.960 0.005 0.000 0.265 182 G C 0.633 175.537 174.900 0.007 0.000 1.237 182 G CA -0.166 44.940 45.100 0.010 0.000 0.946 182 G HN 0.314 nan 8.290 nan 0.000 0.522 183 N N -0.890 117.815 118.700 0.009 0.000 2.064 183 N HA -0.218 4.525 4.740 0.005 0.000 0.200 183 N C 2.119 177.632 175.510 0.006 0.000 1.028 183 N CA 1.716 54.770 53.050 0.007 0.000 0.880 183 N CB -0.685 37.808 38.487 0.009 0.000 1.062 183 N HN 0.194 nan 8.380 nan 0.000 0.454 184 V N 0.683 120.603 119.914 0.010 0.000 2.392 184 V HA -0.247 3.875 4.120 0.005 0.000 0.249 184 V C 2.334 178.429 176.094 0.002 0.000 1.059 184 V CA 1.932 64.239 62.300 0.012 0.000 1.051 184 V CB -1.090 30.744 31.823 0.018 0.000 0.658 184 V HN 0.495 nan 8.190 nan 0.000 0.455 185 A N -0.148 122.670 122.820 -0.003 0.000 1.898 185 A HA -0.267 4.056 4.320 0.005 0.000 0.216 185 A C 2.245 179.819 177.584 -0.016 0.000 1.181 185 A CA 2.198 54.229 52.037 -0.010 0.000 0.620 185 A CB -0.484 18.512 19.000 -0.007 0.000 0.819 185 A HN 0.551 nan 8.150 nan 0.000 0.442 186 K N -0.001 120.393 120.400 -0.011 0.000 2.001 186 K HA -0.158 4.165 4.320 0.005 0.000 0.214 186 K C 2.111 178.695 176.600 -0.027 0.000 1.050 186 K CA 1.912 58.190 56.287 -0.015 0.000 0.934 186 K CB -0.537 31.957 32.500 -0.009 0.000 0.718 186 K HN 0.321 nan 8.250 nan 0.000 0.443 187 A N 0.991 123.797 122.820 -0.022 0.000 1.903 187 A HA -0.204 4.119 4.320 0.005 0.000 0.219 187 A C 2.119 179.662 177.584 -0.069 0.000 1.191 187 A CA 1.901 53.919 52.037 -0.032 0.000 0.638 187 A CB -0.981 18.016 19.000 -0.006 0.000 0.823 187 A HN 0.462 nan 8.150 nan 0.000 0.451 188 L N -0.190 120.997 121.223 -0.059 0.000 2.129 188 L HA -0.192 4.150 4.340 0.005 0.000 0.212 188 L C 2.325 179.123 176.870 -0.120 0.000 1.087 188 L CA 1.994 56.779 54.840 -0.092 0.000 0.757 188 L CB -1.053 40.979 42.059 -0.046 0.000 0.896 188 L HN 0.520 nan 8.230 nan 0.000 0.434 189 C N -0.977 118.276 119.300 -0.079 0.000 2.486 189 C HA -0.056 4.407 4.460 0.005 0.000 0.279 189 C C 2.704 177.643 174.990 -0.084 0.000 1.302 189 C CA 0.664 59.642 59.018 -0.067 0.000 1.720 189 C CB -0.638 27.081 27.740 -0.036 0.000 2.030 189 C HN 0.606 nan 8.230 nan 0.000 0.490 190 K N 1.573 121.923 120.400 -0.084 0.000 2.063 190 K HA -0.178 4.145 4.320 0.005 0.000 0.208 190 K C 1.908 178.433 176.600 -0.126 0.000 1.048 190 K CA 1.535 57.775 56.287 -0.080 0.000 0.928 190 K CB -0.093 32.373 32.500 -0.057 0.000 0.713 190 K HN 0.458 nan 8.250 nan 0.000 0.442 191 K N 0.322 120.588 120.400 -0.223 0.000 2.155 191 K HA -0.046 4.277 4.320 0.005 0.000 0.203 191 K C 2.109 178.468 176.600 -0.401 0.000 1.052 191 K CA 0.901 56.939 56.287 -0.416 0.000 0.948 191 K CB -0.000 32.027 32.500 -0.787 0.000 0.728 191 K HN 0.199 nan 8.250 nan 0.000 0.448 192 L N 1.098 122.158 121.223 -0.272 0.000 2.179 192 L HA -0.113 4.230 4.340 0.005 0.000 0.208 192 L C 2.237 179.072 176.870 -0.057 0.000 1.096 192 L CA 0.759 55.520 54.840 -0.133 0.000 0.779 192 L CB -0.287 41.724 42.059 -0.080 0.000 0.922 192 L HN 0.235 nan 8.230 nan 0.000 0.443 193 N N 0.024 118.688 118.700 -0.060 0.000 2.080 193 N HA -0.140 4.603 4.740 0.005 0.000 0.189 193 N C 0.938 176.438 175.510 -0.017 0.000 1.036 193 N CA 1.344 54.377 53.050 -0.028 0.000 0.846 193 N CB -0.071 38.399 38.487 -0.028 0.000 1.015 193 N HN -0.023 nan 8.380 nan 0.000 0.423 194 T N 0.537 115.073 114.554 -0.030 0.000 4.029 194 T HA 0.089 4.442 4.350 0.005 0.000 0.226 194 T C 0.388 175.097 174.700 0.014 0.000 0.838 194 T CA 0.211 62.305 62.100 -0.010 0.000 0.907 194 T CB -0.473 68.385 68.868 -0.016 0.000 1.296 194 T HN 0.434 nan 8.240 nan 0.000 0.711 195 E N 0.117 120.333 120.200 0.027 0.000 2.436 195 E HA 0.251 4.603 4.350 0.005 0.000 0.167 195 E C 0.876 177.509 176.600 0.056 0.000 0.898 195 E CA 0.350 56.787 56.400 0.061 0.000 1.354 195 E CB 0.139 29.904 29.700 0.108 0.000 1.442 195 E HN 0.415 nan 8.360 nan 0.000 0.671 196 G N 0.978 109.801 108.800 0.038 0.000 2.248 196 G HA2 -0.060 3.903 3.960 0.005 0.000 0.252 196 G HA3 -0.060 3.903 3.960 0.005 0.000 0.252 196 G C -0.133 174.793 174.900 0.042 0.000 1.085 196 G CA 0.251 45.373 45.100 0.036 0.000 0.845 196 G HN 0.598 nan 8.290 nan 0.000 0.494 197 A N -0.785 122.057 122.820 0.038 0.000 2.401 197 A HA 0.919 5.242 4.320 0.005 0.000 0.310 197 A C -0.230 177.372 177.584 0.031 0.000 1.075 197 A CA -0.743 51.320 52.037 0.044 0.000 0.746 197 A CB 1.688 20.725 19.000 0.061 0.000 1.277 197 A HN 0.373 nan 8.150 nan 0.000 0.425 198 K N 0.489 120.910 120.400 0.035 0.000 2.182 198 K HA 0.752 5.075 4.320 0.005 0.000 0.262 198 K C -1.466 175.152 176.600 0.029 0.000 0.957 198 K CA -0.182 56.121 56.287 0.027 0.000 0.842 198 K CB 1.116 33.630 32.500 0.023 0.000 1.099 198 K HN 0.556 nan 8.250 nan 0.000 0.438 199 L N 3.311 124.546 121.223 0.020 0.000 2.356 199 L HA 0.535 4.878 4.340 0.005 0.000 0.277 199 L C -0.821 176.059 176.870 0.016 0.000 0.996 199 L CA -1.372 53.480 54.840 0.021 0.000 0.822 199 L CB 1.821 43.888 42.059 0.014 0.000 1.256 199 L HN 0.191 nan 8.230 nan 0.000 0.413 200 V N 2.632 122.558 119.914 0.019 0.000 2.383 200 V HA 0.632 4.755 4.120 0.005 0.000 0.275 200 V C 0.230 176.330 176.094 0.010 0.000 1.036 200 V CA -0.700 61.606 62.300 0.010 0.000 0.889 200 V CB 1.207 33.033 31.823 0.004 0.000 0.985 200 V HN 0.574 nan 8.190 nan 0.000 0.459 201 V N 1.804 121.721 119.914 0.004 0.000 3.001 201 V HA 0.966 5.088 4.120 0.005 0.000 0.314 201 V C -0.472 175.620 176.094 -0.003 0.000 1.099 201 V CA -0.089 62.214 62.300 0.005 0.000 0.989 201 V CB 2.278 34.105 31.823 0.006 0.000 1.040 201 V HN 0.900 nan 8.190 nan 0.000 0.434 202 T N 1.486 116.040 114.554 -0.001 0.000 2.841 202 T HA 0.705 5.058 4.350 0.005 0.000 0.296 202 T C -1.743 172.960 174.700 0.005 0.000 1.166 202 T CA 0.190 62.287 62.100 -0.004 0.000 1.007 202 T CB 1.774 70.629 68.868 -0.021 0.000 1.253 202 T HN 1.348 nan 8.240 nan 0.000 0.511 203 D N -1.357 119.048 120.400 0.008 0.000 2.972 203 D HA 0.186 4.829 4.640 0.005 0.000 0.294 203 D C 0.491 176.802 176.300 0.017 0.000 1.211 203 D CA 0.155 54.164 54.000 0.015 0.000 0.732 203 D CB 0.516 41.324 40.800 0.013 0.000 1.257 203 D HN 0.421 nan 8.370 nan 0.000 0.435 204 V N -0.687 119.239 119.914 0.021 0.000 3.471 204 V HA 0.403 4.526 4.120 0.005 0.000 0.258 204 V C 0.444 176.548 176.094 0.016 0.000 1.192 204 V CA 0.402 62.715 62.300 0.021 0.000 1.116 204 V CB -0.103 31.735 31.823 0.025 0.000 0.792 204 V HN 0.471 nan 8.190 nan 0.000 0.459 205 N N 1.634 120.343 118.700 0.016 0.000 2.420 205 N HA 0.156 4.899 4.740 0.005 0.000 0.249 205 N C 0.733 176.249 175.510 0.010 0.000 1.033 205 N CA -0.140 52.917 53.050 0.013 0.000 0.944 205 N CB 1.749 40.245 38.487 0.014 0.000 1.113 205 N HN 0.259 nan 8.380 nan 0.000 0.502 206 K N 4.118 124.523 120.400 0.008 0.000 2.001 206 K HA -0.134 4.188 4.320 0.005 0.000 0.214 206 K C 1.749 178.352 176.600 0.005 0.000 1.050 206 K CA 1.987 58.277 56.287 0.006 0.000 0.934 206 K CB -0.585 31.918 32.500 0.005 0.000 0.718 206 K HN 0.624 nan 8.250 nan 0.000 0.443 207 A N 0.669 123.492 122.820 0.006 0.000 1.870 207 A HA -0.276 4.047 4.320 0.005 0.000 0.219 207 A C 2.403 179.990 177.584 0.005 0.000 1.224 207 A CA 3.354 55.394 52.037 0.005 0.000 0.650 207 A CB -1.653 17.351 19.000 0.006 0.000 0.836 207 A HN 0.515 nan 8.150 nan 0.000 0.454 208 A N -0.733 122.090 122.820 0.006 0.000 1.909 208 A HA -0.216 4.107 4.320 0.005 0.000 0.221 208 A C 2.290 179.877 177.584 0.004 0.000 1.223 208 A CA 3.283 55.323 52.037 0.006 0.000 0.658 208 A CB -1.609 17.396 19.000 0.008 0.000 0.831 208 A HN 0.997 nan 8.150 nan 0.000 0.462 209 V N -0.562 119.355 119.914 0.004 0.000 2.282 209 V HA -0.297 3.826 4.120 0.005 0.000 0.249 209 V C 2.578 178.673 176.094 0.002 0.000 1.057 209 V CA 2.548 64.850 62.300 0.003 0.000 1.032 209 V CB -1.506 30.319 31.823 0.003 0.000 0.645 209 V HN 0.540 nan 8.190 nan 0.000 0.447 210 S N 0.830 116.531 115.700 0.002 0.000 2.353 210 S HA -0.199 4.274 4.470 0.005 0.000 0.222 210 S C 2.348 176.948 174.600 0.000 0.000 1.035 210 S CA 1.645 59.845 58.200 0.001 0.000 1.025 210 S CB -0.850 62.350 63.200 0.001 0.000 0.902 210 S HN 0.745 nan 8.310 nan 0.000 0.440 211 A N 1.788 124.608 122.820 0.000 0.000 1.915 211 A HA -0.146 4.177 4.320 0.005 0.000 0.220 211 A C 2.357 179.939 177.584 -0.003 0.000 1.198 211 A CA 2.235 54.271 52.037 -0.001 0.000 0.647 211 A CB -1.268 17.732 19.000 -0.001 0.000 0.825 211 A HN 0.574 nan 8.150 nan 0.000 0.456 212 A N -0.790 122.029 122.820 -0.002 0.000 1.854 212 A HA 0.074 4.397 4.320 0.005 0.000 0.214 212 A C 2.238 179.820 177.584 -0.003 0.000 1.192 212 A CA 1.734 53.769 52.037 -0.004 0.000 0.611 212 A CB -1.105 17.892 19.000 -0.004 0.000 0.832 212 A HN 0.520 nan 8.150 nan 0.000 0.442 213 V N 0.369 120.282 119.914 -0.002 0.000 2.231 213 V HA -0.322 3.801 4.120 0.005 0.000 0.250 213 V C 2.974 179.067 176.094 -0.001 0.000 1.058 213 V CA 2.237 64.537 62.300 -0.001 0.000 1.022 213 V CB -1.743 30.079 31.823 -0.000 0.000 0.640 213 V HN 0.646 nan 8.190 nan 0.000 0.445 214 A N 0.050 122.869 122.820 -0.002 0.000 1.836 214 A HA -0.266 4.057 4.320 0.005 0.000 0.215 214 A C 2.155 179.738 177.584 -0.003 0.000 1.214 214 A CA 2.024 54.060 52.037 -0.002 0.000 0.636 214 A CB -0.890 18.109 19.000 -0.002 0.000 0.847 214 A HN 0.536 nan 8.150 nan 0.000 0.451 215 E N 0.043 120.240 120.200 -0.004 0.000 2.164 215 E HA -0.236 4.116 4.350 0.005 0.000 0.206 215 E C 0.928 177.525 176.600 -0.006 0.000 1.032 215 E CA 2.022 58.418 56.400 -0.006 0.000 0.832 215 E CB -0.303 29.392 29.700 -0.007 0.000 0.742 215 E HN 0.824 nan 8.360 nan 0.000 0.460 216 E N -1.459 118.738 120.200 -0.006 0.000 3.105 216 E HA 0.296 4.649 4.350 0.005 0.000 0.198 216 E C -0.084 176.514 176.600 -0.003 0.000 0.976 216 E CA 0.254 56.650 56.400 -0.006 0.000 1.219 216 E CB 1.226 30.919 29.700 -0.011 0.000 1.081 216 E HN 0.235 nan 8.360 nan 0.000 0.464 217 G N 1.473 110.273 108.800 -0.001 0.000 2.372 217 G HA2 -0.172 3.791 3.960 0.005 0.000 0.290 217 G HA3 -0.172 3.791 3.960 0.005 0.000 0.290 217 G C 0.039 174.940 174.900 0.002 0.000 0.965 217 G CA 0.431 45.532 45.100 0.001 0.000 1.263 217 G HN 0.424 nan 8.290 nan 0.000 0.498 218 A N 0.801 123.622 122.820 0.001 0.000 2.350 218 A HA 0.718 5.041 4.320 0.005 0.000 0.324 218 A C -0.138 177.447 177.584 0.002 0.000 1.118 218 A CA -0.681 51.357 52.037 0.002 0.000 0.783 218 A CB 1.110 20.111 19.000 0.001 0.000 1.236 218 A HN 0.335 nan 8.150 nan 0.000 0.457 219 D N 2.103 122.505 120.400 0.002 0.000 2.316 219 D HA 0.438 5.081 4.640 0.005 0.000 0.245 219 D C 0.078 176.377 176.300 -0.001 0.000 1.171 219 D CA 0.195 54.195 54.000 0.000 0.000 0.856 219 D CB 1.318 42.117 40.800 -0.000 0.000 1.090 219 D HN 0.588 nan 8.370 nan 0.000 0.476 220 A N 2.705 125.524 122.820 -0.002 0.000 2.302 220 A HA 0.464 4.787 4.320 0.005 0.000 0.295 220 A C 0.178 177.759 177.584 -0.006 0.000 1.235 220 A CA -0.511 51.524 52.037 -0.003 0.000 0.876 220 A CB 0.363 19.362 19.000 -0.001 0.000 1.133 220 A HN 0.410 nan 8.150 nan 0.000 0.533 221 V N 1.657 121.565 119.914 -0.010 0.000 3.093 221 V HA 0.680 4.803 4.120 0.005 0.000 0.320 221 V C 0.928 177.015 176.094 -0.012 0.000 1.093 221 V CA -0.418 61.873 62.300 -0.014 0.000 1.016 221 V CB 1.774 33.583 31.823 -0.024 0.000 1.096 221 V HN 1.082 nan 8.190 nan 0.000 0.452 222 A N 2.567 125.381 122.820 -0.010 0.000 2.450 222 A HA 0.441 4.764 4.320 0.005 0.000 0.255 222 A C -1.256 176.326 177.584 -0.002 0.000 1.096 222 A CA -1.017 51.019 52.037 -0.003 0.000 0.778 222 A CB -0.155 18.845 19.000 0.001 0.000 1.031 222 A HN 0.719 nan 8.150 nan 0.000 0.494 223 P HA -0.189 nan 4.420 nan 0.000 0.219 223 P C 0.650 177.979 177.300 0.049 0.000 1.147 223 P CA 1.611 64.723 63.100 0.019 0.000 0.821 223 P CB 0.086 31.804 31.700 0.030 0.000 0.771 224 N N -2.174 116.559 118.700 0.056 0.000 2.187 224 N HA 0.238 4.981 4.740 0.005 0.000 0.212 224 N C 0.803 176.389 175.510 0.126 0.000 1.152 224 N CA 0.175 53.291 53.050 0.111 0.000 0.872 224 N CB 0.567 39.092 38.487 0.064 0.000 1.025 224 N HN 0.058 nan 8.380 nan 0.000 0.514 225 A N 0.124 122.980 122.820 0.061 0.000 2.469 225 A HA 0.172 4.495 4.320 0.005 0.000 0.245 225 A C 1.641 179.210 177.584 -0.026 0.000 1.221 225 A CA -0.308 51.754 52.037 0.042 0.000 0.946 225 A CB 0.161 19.165 19.000 0.007 0.000 1.049 225 A HN 0.142 nan 8.150 nan 0.000 0.529 226 I N -0.366 120.123 120.570 -0.134 0.000 2.194 226 I HA -0.317 3.855 4.170 0.005 0.000 0.246 226 I C 2.095 177.925 176.117 -0.479 0.000 1.093 226 I CA 1.964 63.072 61.300 -0.319 0.000 1.355 226 I CB -0.266 37.486 38.000 -0.413 0.000 1.046 226 I HN 0.508 nan 8.210 nan 0.000 0.413 227 Y N 0.395 120.516 120.300 -0.298 0.000 2.165 227 Y HA -0.155 4.397 4.550 0.005 0.000 0.286 227 Y C 2.623 178.362 175.900 -0.269 0.000 1.155 227 Y CA 1.401 59.252 58.100 -0.417 0.000 1.164 227 Y CB -1.622 36.667 38.460 -0.285 0.000 0.978 227 Y HN 0.203 nan 8.280 nan 0.000 0.513 228 G N 0.762 109.561 108.800 -0.002 0.000 2.491 228 G HA2 -0.226 3.736 3.960 0.005 0.000 0.218 228 G HA3 -0.226 3.736 3.960 0.005 0.000 0.218 228 G C 0.773 175.649 174.900 -0.040 0.000 1.180 228 G CA 1.074 46.167 45.100 -0.012 0.000 0.774 228 G HN 0.332 nan 8.290 nan 0.000 0.562 229 V N -0.537 119.341 119.914 -0.061 0.000 2.992 229 V HA 0.177 4.300 4.120 0.005 0.000 0.294 229 V C 0.174 176.249 176.094 -0.032 0.000 1.254 229 V CA 0.471 62.743 62.300 -0.046 0.000 1.359 229 V CB 0.021 31.815 31.823 -0.049 0.000 0.914 229 V HN 0.110 nan 8.190 nan 0.000 0.519 230 T N 5.743 120.289 114.554 -0.014 0.000 2.794 230 T HA 0.514 4.867 4.350 0.005 0.000 0.304 230 T C -0.117 174.591 174.700 0.013 0.000 0.973 230 T CA -0.082 62.018 62.100 -0.001 0.000 0.972 230 T CB -0.277 68.589 68.868 -0.005 0.000 0.952 230 T HN 0.981 nan 8.240 nan 0.000 0.509 231 C N 2.053 121.375 119.300 0.035 0.000 3.044 231 C HA 0.413 4.876 4.460 0.005 0.000 0.315 231 C C 1.512 176.581 174.990 0.131 0.000 1.320 231 C CA -0.870 58.191 59.018 0.071 0.000 1.582 231 C CB 2.256 30.042 27.740 0.075 0.000 2.039 231 C HN 0.826 nan 8.230 nan 0.000 0.466 232 D N 0.175 120.692 120.400 0.194 0.000 2.137 232 D HA 0.122 4.764 4.640 0.005 0.000 0.202 232 D C -0.052 176.493 176.300 0.409 0.000 0.970 232 D CA 1.529 55.773 54.000 0.407 0.000 0.837 232 D CB 0.410 41.556 40.800 0.576 0.000 0.981 232 D HN 0.402 nan 8.370 nan 0.000 0.475 233 I N 0.100 120.809 120.570 0.232 0.000 2.582 233 I HA 0.171 4.344 4.170 0.005 0.000 0.292 233 I C -1.238 175.003 176.117 0.206 0.000 1.066 233 I CA -0.914 60.473 61.300 0.145 0.000 1.053 233 I CB 2.979 41.002 38.000 0.038 0.000 1.241 233 I HN -0.239 nan 8.210 nan 0.000 0.421 234 F N 6.791 126.755 119.950 0.024 0.000 2.361 234 F HA 0.718 5.248 4.527 0.005 0.000 0.364 234 F C -0.153 175.653 175.800 0.011 0.000 1.117 234 F CA -1.487 56.519 58.000 0.010 0.000 1.071 234 F CB 0.987 40.000 39.000 0.021 0.000 1.188 234 F HN 0.405 nan 8.300 nan 0.000 0.464 235 A N 8.628 131.346 122.820 -0.171 0.000 2.690 235 A HA 0.566 4.889 4.320 0.005 0.000 0.342 235 A C -2.736 174.593 177.584 -0.425 0.000 1.410 235 A CA -1.631 50.226 52.037 -0.300 0.000 0.958 235 A CB -0.532 18.404 19.000 -0.107 0.000 1.153 235 A HN 0.468 nan 8.150 nan 0.000 0.497 236 P HA 0.200 nan 4.420 nan 0.000 0.269 236 P C -0.140 177.046 177.300 -0.190 0.000 1.263 236 P CA 0.111 62.921 63.100 -0.483 0.000 0.813 236 P CB 0.229 31.622 31.700 -0.510 0.000 0.868 237 C N 3.400 122.640 119.300 -0.100 0.000 2.741 237 C HA 0.626 5.088 4.460 0.005 0.000 0.267 237 C C 1.418 176.401 174.990 -0.012 0.000 1.549 237 C CA 0.233 59.223 59.018 -0.047 0.000 1.772 237 C CB -0.995 26.722 27.740 -0.039 0.000 2.962 237 C HN 0.558 nan 8.230 nan 0.000 0.514 238 A N 0.586 123.407 122.820 0.001 0.000 2.085 238 A HA 0.786 5.109 4.320 0.005 0.000 0.202 238 A C -0.093 177.507 177.584 0.027 0.000 2.124 238 A CA 0.117 52.166 52.037 0.021 0.000 1.584 238 A CB -0.172 18.850 19.000 0.038 0.000 1.136 238 A HN 0.298 nan 8.150 nan 0.000 0.493 239 L N -0.214 121.036 121.223 0.046 0.000 2.416 239 L HA 0.663 5.006 4.340 0.005 0.000 0.263 239 L C 1.037 177.940 176.870 0.054 0.000 1.065 239 L CA -0.453 54.415 54.840 0.047 0.000 0.798 239 L CB 0.814 42.908 42.059 0.058 0.000 1.267 239 L HN 0.570 nan 8.230 nan 0.000 0.467 240 G N -1.066 107.762 108.800 0.046 0.000 2.543 240 G HA2 0.430 4.393 3.960 0.005 0.000 0.290 240 G HA3 0.430 4.393 3.960 0.005 0.000 0.290 240 G C 0.585 175.521 174.900 0.060 0.000 1.310 240 G CA -0.197 44.931 45.100 0.048 0.000 1.025 240 G HN 1.077 nan 8.290 nan 0.000 0.502 241 A N -2.261 120.588 122.820 0.049 0.000 2.822 241 A HA -0.223 4.099 4.320 0.005 0.000 0.279 241 A C 1.991 179.597 177.584 0.037 0.000 1.356 241 A CA 2.422 54.482 52.037 0.038 0.000 0.961 241 A CB -2.214 16.809 19.000 0.038 0.000 0.977 241 A HN 2.033 nan 8.150 nan 0.000 0.650 242 V N -2.664 117.305 119.914 0.093 0.000 2.828 242 V HA 0.044 4.167 4.120 0.005 0.000 0.260 242 V C 1.020 177.178 176.094 0.107 0.000 1.101 242 V CA 1.794 64.198 62.300 0.173 0.000 1.123 242 V CB -0.944 31.086 31.823 0.345 0.000 0.704 242 V HN 0.642 nan 8.190 nan 0.000 0.493 243 L N 3.185 124.415 121.223 0.012 0.000 2.287 243 L HA 0.537 4.880 4.340 0.005 0.000 0.280 243 L C -0.053 176.587 176.870 -0.384 0.000 1.055 243 L CA -0.194 54.584 54.840 -0.103 0.000 0.863 243 L CB -0.053 41.950 42.059 -0.093 0.000 1.245 243 L HN 0.612 nan 8.230 nan 0.000 0.432 244 N N -0.677 117.699 118.700 -0.540 0.000 3.343 244 N HA 0.266 5.008 4.740 0.005 0.000 0.330 244 N C 0.178 175.259 175.510 -0.715 0.000 1.560 244 N CA -0.842 51.593 53.050 -1.025 0.000 0.752 244 N CB 0.578 38.730 38.487 -0.559 0.000 1.863 244 N HN 0.104 nan 8.380 nan 0.000 0.636 245 D N -0.516 119.514 120.400 -0.618 0.000 2.123 245 D HA -0.111 4.532 4.640 0.005 0.000 0.196 245 D C 1.271 177.399 176.300 -0.286 0.000 0.992 245 D CA 1.600 55.378 54.000 -0.370 0.000 0.833 245 D CB -0.268 40.269 40.800 -0.438 0.000 0.954 245 D HN 0.317 nan 8.370 nan 0.000 0.455 246 F N 1.549 121.427 119.950 -0.121 0.000 2.039 246 F HA -0.139 4.390 4.527 0.005 0.000 0.294 246 F C 2.995 178.681 175.800 -0.191 0.000 1.130 246 F CA 1.382 59.299 58.000 -0.139 0.000 1.189 246 F CB -1.712 37.185 39.000 -0.172 0.000 0.983 246 F HN -0.035 nan 8.300 nan 0.000 0.471 247 T N -0.919 113.562 114.554 -0.121 0.000 2.833 247 T HA -0.173 4.180 4.350 0.005 0.000 0.269 247 T C 2.064 176.678 174.700 -0.143 0.000 1.054 247 T CA 1.457 63.383 62.100 -0.290 0.000 1.135 247 T CB -1.060 67.480 68.868 -0.548 0.000 0.869 247 T HN 0.258 nan 8.240 nan 0.000 0.466 248 I N 2.386 122.863 120.570 -0.153 0.000 2.179 248 I HA -0.076 4.096 4.170 0.005 0.000 0.242 248 I C -0.303 175.708 176.117 -0.176 0.000 1.088 248 I CA 1.199 62.378 61.300 -0.201 0.000 1.357 248 I CB -0.948 36.853 38.000 -0.332 0.000 1.051 248 I HN 0.268 nan 8.210 nan 0.000 0.409 249 P HA -0.208 nan 4.420 nan 0.000 0.216 249 P C 1.468 178.762 177.300 -0.010 0.000 1.153 249 P CA 1.360 64.460 63.100 0.001 0.000 0.844 249 P CB -0.182 31.569 31.700 0.085 0.000 0.787 250 Q N -0.787 119.006 119.800 -0.013 0.000 2.443 250 Q HA -0.046 4.297 4.340 0.005 0.000 0.213 250 Q C 0.488 176.483 176.000 -0.008 0.000 0.982 250 Q CA 0.320 56.120 55.803 -0.006 0.000 0.894 250 Q CB -0.358 28.369 28.738 -0.017 0.000 0.947 250 Q HN 0.240 nan 8.270 nan 0.000 0.480 251 L N 1.129 122.336 121.223 -0.028 0.000 2.349 251 L HA 0.075 4.418 4.340 0.005 0.000 0.275 251 L C 0.900 177.760 176.870 -0.017 0.000 1.115 251 L CA -0.293 54.529 54.840 -0.029 0.000 0.820 251 L CB 0.889 42.934 42.059 -0.023 0.000 1.135 251 L HN 0.064 nan 8.230 nan 0.000 0.445 252 K N 2.307 122.702 120.400 -0.009 0.000 2.225 252 K HA 0.215 4.537 4.320 0.005 0.000 0.204 252 K C 0.681 177.310 176.600 0.049 0.000 1.047 252 K CA 0.285 56.579 56.287 0.012 0.000 0.970 252 K CB -0.219 32.284 32.500 0.004 0.000 0.939 252 K HN 0.662 nan 8.250 nan 0.000 0.472 253 A N 2.089 124.955 122.820 0.078 0.000 2.609 253 A HA -0.123 4.200 4.320 0.005 0.000 0.235 253 A C 1.140 178.827 177.584 0.172 0.000 1.092 253 A CA 0.796 52.926 52.037 0.156 0.000 0.780 253 A CB 0.147 19.258 19.000 0.186 0.000 1.031 253 A HN 0.284 nan 8.150 nan 0.000 0.515 254 K N -0.565 119.996 120.400 0.269 0.000 2.354 254 K HA 0.316 4.639 4.320 0.005 0.000 0.194 254 K C -0.510 176.145 176.600 0.091 0.000 1.045 254 K CA 0.367 56.796 56.287 0.237 0.000 1.026 254 K CB 0.294 33.091 32.500 0.495 0.000 0.866 254 K HN 0.527 nan 8.250 nan 0.000 0.530 255 V N 2.081 122.011 119.914 0.026 0.000 2.769 255 V HA 0.431 4.554 4.120 0.005 0.000 0.312 255 V C -0.460 175.674 176.094 0.067 0.000 1.061 255 V CA -0.896 61.375 62.300 -0.048 0.000 0.931 255 V CB 2.082 33.737 31.823 -0.279 0.000 1.010 255 V HN 0.022 nan 8.190 nan 0.000 0.433 256 I N 3.064 123.693 120.570 0.099 0.000 2.410 256 I HA 0.801 4.974 4.170 0.005 0.000 0.286 256 I C -0.096 176.039 176.117 0.031 0.000 1.009 256 I CA -0.584 60.792 61.300 0.127 0.000 1.111 256 I CB 1.787 39.954 38.000 0.278 0.000 1.262 256 I HN 0.733 nan 8.210 nan 0.000 0.443 257 A N 4.814 127.595 122.820 -0.066 0.000 2.686 257 A HA 0.738 5.061 4.320 0.005 0.000 0.299 257 A C -0.444 177.066 177.584 -0.123 0.000 1.151 257 A CA -0.322 51.657 52.037 -0.097 0.000 0.851 257 A CB 0.742 19.688 19.000 -0.089 0.000 1.448 257 A HN 0.843 nan 8.150 nan 0.000 0.404 258 G N -0.291 108.429 108.800 -0.134 0.000 2.798 258 G HA2 0.571 4.534 3.960 0.005 0.000 0.286 258 G HA3 0.571 4.534 3.960 0.005 0.000 0.286 258 G C 0.802 175.657 174.900 -0.076 0.000 1.389 258 G CA 0.280 45.303 45.100 -0.129 0.000 0.894 258 G HN 1.210 nan 8.290 nan 0.000 0.488 259 S N -1.047 114.620 115.700 -0.054 0.000 2.496 259 S HA 0.384 4.857 4.470 0.005 0.000 0.224 259 S C 1.362 175.959 174.600 -0.006 0.000 0.996 259 S CA 0.819 59.007 58.200 -0.021 0.000 0.927 259 S CB -0.162 63.032 63.200 -0.009 0.000 0.774 259 S HN 1.316 nan 8.310 nan 0.000 0.524 260 A N 1.862 124.673 122.820 -0.015 0.000 2.448 260 A HA 0.342 4.665 4.320 0.005 0.000 0.239 260 A C 0.066 177.669 177.584 0.031 0.000 1.080 260 A CA -0.109 51.931 52.037 0.005 0.000 0.779 260 A CB -0.003 18.996 19.000 -0.001 0.000 1.026 260 A HN 0.432 nan 8.150 nan 0.000 0.499 261 D N 0.193 120.614 120.400 0.035 0.000 2.193 261 D HA 0.281 4.924 4.640 0.005 0.000 0.249 261 D C -0.273 176.059 176.300 0.053 0.000 1.034 261 D CA 0.135 54.166 54.000 0.051 0.000 0.902 261 D CB 0.706 41.527 40.800 0.035 0.000 1.182 261 D HN 0.610 nan 8.370 nan 0.000 0.436 262 N N 1.245 119.988 118.700 0.072 0.000 2.714 262 N HA -0.235 4.507 4.740 0.005 0.000 0.252 262 N C 0.774 176.318 175.510 0.057 0.000 1.014 262 N CA 0.282 53.368 53.050 0.061 0.000 0.735 262 N CB -0.924 37.582 38.487 0.032 0.000 0.924 262 N HN 0.469 nan 8.380 nan 0.000 0.540 263 Q N -0.118 119.729 119.800 0.078 0.000 2.112 263 Q HA -0.073 4.269 4.340 0.005 0.000 0.206 263 Q C 0.612 176.621 176.000 0.015 0.000 0.987 263 Q CA 0.824 56.663 55.803 0.060 0.000 0.858 263 Q CB 0.123 28.921 28.738 0.100 0.000 0.905 263 Q HN 0.593 nan 8.270 nan 0.000 0.420 264 L N 1.557 122.768 121.223 -0.019 0.000 2.416 264 L HA 0.019 4.362 4.340 0.005 0.000 0.272 264 L C 1.372 178.262 176.870 0.032 0.000 1.161 264 L CA -0.019 54.791 54.840 -0.049 0.000 0.845 264 L CB 0.611 42.582 42.059 -0.146 0.000 1.119 264 L HN 0.106 nan 8.230 nan 0.000 0.464 265 K N 1.358 121.842 120.400 0.140 0.000 2.116 265 K HA 0.006 4.329 4.320 0.005 0.000 0.203 265 K C -0.156 176.508 176.600 0.107 0.000 1.052 265 K CA 1.006 57.386 56.287 0.156 0.000 0.952 265 K CB 0.364 32.964 32.500 0.165 0.000 0.729 265 K HN 0.677 nan 8.250 nan 0.000 0.446 266 D N -2.488 117.958 120.400 0.077 0.000 2.602 266 D HA 0.165 4.808 4.640 0.005 0.000 0.236 266 D C -2.318 173.773 176.300 -0.349 0.000 1.209 266 D CA -1.680 52.177 54.000 -0.238 0.000 0.831 266 D CB 2.145 42.673 40.800 -0.454 0.000 1.478 266 D HN -0.251 nan 8.370 nan 0.000 0.438 267 P HA -0.157 nan 4.420 nan 0.000 0.216 267 P C 1.270 178.345 177.300 -0.375 0.000 1.150 267 P CA 0.930 63.750 63.100 -0.466 0.000 0.837 267 P CB 0.277 31.889 31.700 -0.147 0.000 0.786 268 R N -0.230 120.086 120.500 -0.308 0.000 2.140 268 R HA -0.242 4.101 4.340 0.005 0.000 0.250 268 R C 2.192 178.385 176.300 -0.178 0.000 1.150 268 R CA 2.034 57.976 56.100 -0.263 0.000 0.966 268 R CB -0.842 29.213 30.300 -0.408 0.000 0.869 268 R HN 0.332 nan 8.270 nan 0.000 0.445 269 H N -2.018 117.005 119.070 -0.078 0.000 2.428 269 H HA 0.028 4.587 4.556 0.005 0.000 0.296 269 H C 2.033 177.293 175.328 -0.113 0.000 1.062 269 H CA 0.660 56.679 56.048 -0.048 0.000 1.350 269 H CB -0.100 29.592 29.762 -0.117 0.000 1.403 269 H HN 0.462 nan 8.280 nan 0.000 0.533 270 G N 1.138 109.804 108.800 -0.224 0.000 2.418 270 G HA2 -0.233 3.730 3.960 0.005 0.000 0.217 270 G HA3 -0.233 3.730 3.960 0.005 0.000 0.217 270 G C 1.464 176.440 174.900 0.126 0.000 1.158 270 G CA 0.560 45.478 45.100 -0.304 0.000 0.771 270 G HN 0.305 nan 8.290 nan 0.000 0.545 271 K N -0.882 119.615 120.400 0.162 0.000 2.097 271 K HA -0.084 4.239 4.320 0.005 0.000 0.206 271 K C 2.216 179.010 176.600 0.324 0.000 1.049 271 K CA 1.043 57.502 56.287 0.287 0.000 0.933 271 K CB -0.296 32.325 32.500 0.201 0.000 0.717 271 K HN 0.321 nan 8.250 nan 0.000 0.442 272 Y N 1.876 122.237 120.300 0.101 0.000 2.133 272 Y HA -0.103 4.449 4.550 0.005 0.000 0.287 272 Y C 1.806 177.771 175.900 0.109 0.000 1.134 272 Y CA 0.969 59.126 58.100 0.094 0.000 1.133 272 Y CB -0.703 37.806 38.460 0.083 0.000 0.987 272 Y HN -0.072 nan 8.280 nan 0.000 0.502 273 L N -0.150 121.139 121.223 0.109 0.000 2.197 273 L HA -0.327 4.016 4.340 0.005 0.000 0.215 273 L C 2.410 179.363 176.870 0.138 0.000 1.095 273 L CA 1.793 56.635 54.840 0.003 0.000 0.764 273 L CB -0.665 41.390 42.059 -0.007 0.000 0.897 273 L HN 0.333 nan 8.230 nan 0.000 0.436 274 H N 0.475 119.626 119.070 0.134 0.000 2.256 274 H HA -0.160 4.398 4.556 0.005 0.000 0.301 274 H C 2.116 177.515 175.328 0.119 0.000 1.062 274 H CA 2.098 58.232 56.048 0.144 0.000 1.283 274 H CB -0.022 29.847 29.762 0.177 0.000 1.379 274 H HN 0.323 nan 8.280 nan 0.000 0.493 275 E N 0.859 121.099 120.200 0.068 0.000 2.070 275 E HA -0.200 4.153 4.350 0.005 0.000 0.197 275 E C 2.394 178.993 176.600 -0.001 0.000 1.004 275 E CA 1.159 57.560 56.400 0.002 0.000 0.805 275 E CB -0.258 29.509 29.700 0.112 0.000 0.744 275 E HN 0.308 nan 8.360 nan 0.000 0.451 276 L N -0.155 121.106 121.223 0.064 0.000 2.123 276 L HA -0.268 4.074 4.340 0.005 0.000 0.217 276 L C 1.939 178.801 176.870 -0.013 0.000 1.081 276 L CA 2.231 57.082 54.840 0.017 0.000 0.772 276 L CB -1.372 40.648 42.059 -0.064 0.000 0.890 276 L HN 0.651 nan 8.230 nan 0.000 0.437 277 G N -0.849 107.926 108.800 -0.041 0.000 2.159 277 G HA2 -0.261 3.702 3.960 0.005 0.000 0.227 277 G HA3 -0.261 3.702 3.960 0.005 0.000 0.227 277 G C 0.221 175.120 174.900 -0.003 0.000 0.986 277 G CA 0.123 45.195 45.100 -0.046 0.000 0.651 277 G HN 0.343 nan 8.290 nan 0.000 0.523 278 I N 1.258 121.842 120.570 0.024 0.000 2.441 278 I HA 0.363 4.536 4.170 0.005 0.000 0.287 278 I C 0.806 176.980 176.117 0.095 0.000 1.049 278 I CA -0.800 60.536 61.300 0.059 0.000 1.381 278 I CB 1.568 39.605 38.000 0.062 0.000 1.409 278 I HN -0.113 nan 8.210 nan 0.000 0.523 279 V N 7.090 127.042 119.914 0.063 0.000 2.339 279 V HA 0.045 4.168 4.120 0.005 0.000 0.261 279 V C -0.446 175.757 176.094 0.181 0.000 1.058 279 V CA -0.492 61.840 62.300 0.054 0.000 0.897 279 V CB -0.188 31.545 31.823 -0.151 0.000 1.052 279 V HN 0.478 nan 8.190 nan 0.000 0.480 280 Y N 5.058 125.439 120.300 0.135 0.000 2.404 280 Y HA 0.651 5.204 4.550 0.005 0.000 0.344 280 Y C 0.453 176.443 175.900 0.150 0.000 0.970 280 Y CA -1.337 56.838 58.100 0.124 0.000 1.180 280 Y CB 0.791 39.330 38.460 0.131 0.000 1.138 280 Y HN 0.671 nan 8.280 nan 0.000 0.510 281 A N 9.317 131.924 122.820 -0.355 0.000 2.410 281 A HA 0.412 4.735 4.320 0.005 0.000 0.292 281 A C -2.549 174.499 177.584 -0.893 0.000 1.232 281 A CA -1.628 50.125 52.037 -0.473 0.000 0.893 281 A CB -0.687 18.158 19.000 -0.259 0.000 1.131 281 A HN 0.654 nan 8.150 nan 0.000 0.530 282 P HA -0.029 nan 4.420 nan 0.000 0.260 282 P C 0.256 177.293 177.300 -0.438 0.000 1.185 282 P CA 0.227 62.882 63.100 -0.741 0.000 0.763 282 P CB 0.668 32.076 31.700 -0.487 0.000 0.776 283 D N 4.297 124.591 120.400 -0.176 0.000 2.177 283 D HA -0.310 4.333 4.640 0.005 0.000 0.189 283 D C 1.698 178.000 176.300 0.003 0.000 1.002 283 D CA 2.120 56.115 54.000 -0.008 0.000 0.845 283 D CB -1.746 39.143 40.800 0.150 0.000 0.960 283 D HN 0.574 nan 8.370 nan 0.000 0.447 284 Y N 0.379 120.683 120.300 0.006 0.000 2.333 284 Y HA -0.002 4.550 4.550 0.005 0.000 0.290 284 Y C 2.144 178.043 175.900 -0.001 0.000 1.144 284 Y CA 0.853 58.962 58.100 0.014 0.000 1.228 284 Y CB -0.653 37.830 38.460 0.038 0.000 0.985 284 Y HN -0.028 nan 8.280 nan 0.000 0.542 285 V N 1.165 120.846 119.914 -0.389 0.000 2.331 285 V HA -0.200 3.923 4.120 0.005 0.000 0.242 285 V C 2.443 178.441 176.094 -0.161 0.000 1.034 285 V CA 1.661 63.786 62.300 -0.293 0.000 1.027 285 V CB -0.534 31.023 31.823 -0.443 0.000 0.667 285 V HN 0.579 nan 8.190 nan 0.000 0.457 286 I N 2.187 122.643 120.570 -0.191 0.000 2.394 286 I HA -0.201 3.972 4.170 0.005 0.000 0.251 286 I C 1.855 177.936 176.117 -0.059 0.000 1.136 286 I CA 1.799 63.016 61.300 -0.137 0.000 1.425 286 I CB -0.119 37.776 38.000 -0.174 0.000 1.079 286 I HN 0.597 nan 8.210 nan 0.000 0.425 287 N N 1.276 119.961 118.700 -0.025 0.000 2.268 287 N HA 0.127 4.869 4.740 0.005 0.000 0.204 287 N C 1.106 176.643 175.510 0.046 0.000 1.124 287 N CA 0.622 53.681 53.050 0.015 0.000 0.838 287 N CB -0.122 38.379 38.487 0.024 0.000 0.994 287 N HN 0.275 nan 8.380 nan 0.000 0.489 288 A N -0.005 122.844 122.820 0.047 0.000 2.239 288 A HA 0.252 4.575 4.320 0.005 0.000 0.209 288 A C 2.098 179.731 177.584 0.081 0.000 1.171 288 A CA 0.617 52.699 52.037 0.074 0.000 0.768 288 A CB -1.118 17.931 19.000 0.082 0.000 0.790 288 A HN 0.390 nan 8.150 nan 0.000 0.478 289 G N 0.044 108.894 108.800 0.083 0.000 2.517 289 G HA2 -0.108 3.855 3.960 0.005 0.000 0.222 289 G HA3 -0.108 3.855 3.960 0.005 0.000 0.222 289 G C 1.373 176.347 174.900 0.123 0.000 1.109 289 G CA 1.217 46.384 45.100 0.111 0.000 0.746 289 G HN 0.634 nan 8.290 nan 0.000 0.576 290 G N 0.121 108.987 108.800 0.110 0.000 2.408 290 G HA2 -0.034 3.929 3.960 0.005 0.000 0.215 290 G HA3 -0.034 3.929 3.960 0.005 0.000 0.215 290 G C 1.736 176.710 174.900 0.123 0.000 1.156 290 G CA 1.015 46.188 45.100 0.122 0.000 0.793 290 G HN 0.317 nan 8.290 nan 0.000 0.535 291 V N 1.426 121.400 119.914 0.100 0.000 2.295 291 V HA -0.159 3.964 4.120 0.005 0.000 0.246 291 V C 2.775 178.932 176.094 0.104 0.000 1.049 291 V CA 1.476 63.828 62.300 0.087 0.000 1.024 291 V CB -0.468 31.403 31.823 0.080 0.000 0.648 291 V HN 0.376 nan 8.190 nan 0.000 0.447 292 I N 0.664 121.302 120.570 0.114 0.000 2.208 292 I HA -0.286 3.886 4.170 0.005 0.000 0.245 292 I C 2.474 178.692 176.117 0.168 0.000 1.097 292 I CA 2.068 63.441 61.300 0.122 0.000 1.363 292 I CB -0.568 37.494 38.000 0.104 0.000 1.051 292 I HN 0.387 nan 8.210 nan 0.000 0.413 293 N N 0.778 119.604 118.700 0.209 0.000 2.084 293 N HA -0.172 4.570 4.740 0.005 0.000 0.190 293 N C 1.879 177.635 175.510 0.409 0.000 1.030 293 N CA 1.902 55.163 53.050 0.351 0.000 0.849 293 N CB -0.204 38.497 38.487 0.357 0.000 1.012 293 N HN 0.351 nan 8.380 nan 0.000 0.423 294 V N -1.571 118.468 119.914 0.207 0.000 2.548 294 V HA 0.110 4.233 4.120 0.005 0.000 0.249 294 V C 2.088 178.188 176.094 0.010 0.000 1.055 294 V CA 1.651 63.932 62.300 -0.032 0.000 1.065 294 V CB -1.197 30.539 31.823 -0.146 0.000 0.681 294 V HN 0.286 nan 8.190 nan 0.000 0.462 295 A N 0.648 123.527 122.820 0.099 0.000 1.933 295 A HA -0.281 4.042 4.320 0.005 0.000 0.218 295 A C 1.943 179.676 177.584 0.248 0.000 1.175 295 A CA 2.173 54.287 52.037 0.129 0.000 0.628 295 A CB -1.089 17.996 19.000 0.142 0.000 0.814 295 A HN 0.679 nan 8.150 nan 0.000 0.444 296 D N -0.676 119.903 120.400 0.299 0.000 2.158 296 D HA -0.219 4.424 4.640 0.005 0.000 0.197 296 D C 1.892 178.448 176.300 0.427 0.000 0.995 296 D CA 1.497 55.712 54.000 0.359 0.000 0.846 296 D CB -0.133 40.800 40.800 0.222 0.000 0.941 296 D HN 0.627 nan 8.370 nan 0.000 0.456 297 E N -0.291 120.129 120.200 0.368 0.000 2.219 297 E HA -0.206 4.147 4.350 0.005 0.000 0.198 297 E C 2.003 178.686 176.600 0.138 0.000 0.998 297 E CA 0.604 57.150 56.400 0.243 0.000 0.818 297 E CB -0.117 29.561 29.700 -0.035 0.000 0.741 297 E HN 0.433 nan 8.360 nan 0.000 0.477 298 L N -0.238 121.042 121.223 0.095 0.000 2.353 298 L HA -0.168 4.174 4.340 0.005 0.000 0.220 298 L C 1.163 177.927 176.870 -0.176 0.000 1.133 298 L CA 0.828 55.616 54.840 -0.087 0.000 0.798 298 L CB -0.137 41.798 42.059 -0.207 0.000 0.922 298 L HN 0.249 nan 8.230 nan 0.000 0.445 299 Y N -0.576 119.750 120.300 0.042 0.000 2.507 299 Y HA 0.388 4.942 4.550 0.007 0.000 0.254 299 Y C 1.198 177.122 175.900 0.040 0.000 1.171 299 Y CA -0.074 58.046 58.100 0.032 0.000 1.238 299 Y CB 0.548 39.020 38.460 0.021 0.000 1.148 299 Y HN 0.080 nan 8.280 nan 0.000 0.525 300 G N 0.640 109.565 108.800 0.208 0.000 2.897 300 G HA2 -0.291 3.671 3.960 0.005 0.000 0.436 300 G HA3 -0.291 3.671 3.960 0.005 0.000 0.436 300 G C -0.567 174.453 174.900 0.201 0.000 1.079 300 G CA -0.973 44.229 45.100 0.170 0.000 1.090 300 G HN 0.242 nan 8.290 nan 0.000 0.480 301 Y N 1.753 122.125 120.300 0.120 0.000 3.059 301 Y HA 0.221 4.773 4.550 0.004 0.000 0.343 301 Y C 0.644 176.592 175.900 0.080 0.000 1.273 301 Y CA 1.386 59.567 58.100 0.134 0.000 1.572 301 Y CB 0.625 39.215 38.460 0.217 0.000 1.228 301 Y HN 0.661 nan 8.280 nan 0.000 0.610 302 N N 4.768 123.092 118.700 -0.626 0.000 2.621 302 N HA 0.114 4.857 4.740 0.005 0.000 0.271 302 N C 0.410 175.455 175.510 -0.776 0.000 1.181 302 N CA -0.596 52.141 53.050 -0.522 0.000 0.805 302 N CB 0.570 38.908 38.487 -0.248 0.000 1.351 302 N HN 0.708 nan 8.380 nan 0.000 0.539 303 R N 1.682 121.719 120.500 -0.773 0.000 2.159 303 R HA -0.128 4.214 4.340 0.005 0.000 0.252 303 R C 1.122 177.246 176.300 -0.293 0.000 1.144 303 R CA 2.616 58.447 56.100 -0.449 0.000 0.961 303 R CB -1.027 29.193 30.300 -0.134 0.000 0.877 303 R HN 0.582 nan 8.270 nan 0.000 0.444 304 T N 0.379 114.791 114.554 -0.237 0.000 2.555 304 T HA -0.194 4.158 4.350 0.005 0.000 0.264 304 T C 1.787 176.378 174.700 -0.182 0.000 1.083 304 T CA 1.842 63.834 62.100 -0.180 0.000 1.179 304 T CB -0.344 68.441 68.868 -0.140 0.000 0.863 304 T HN 0.353 nan 8.240 nan 0.000 0.412 305 R N 0.522 120.903 120.500 -0.198 0.000 2.096 305 R HA -0.166 4.177 4.340 0.005 0.000 0.240 305 R C 2.624 178.821 176.300 -0.172 0.000 1.139 305 R CA 1.704 57.694 56.100 -0.183 0.000 0.952 305 R CB -0.632 29.547 30.300 -0.201 0.000 0.854 305 R HN 0.402 nan 8.270 nan 0.000 0.436 306 A N 0.995 123.687 122.820 -0.213 0.000 1.873 306 A HA -0.244 4.079 4.320 0.005 0.000 0.218 306 A C 2.208 179.751 177.584 -0.068 0.000 1.193 306 A CA 1.888 53.854 52.037 -0.118 0.000 0.629 306 A CB -0.530 18.401 19.000 -0.115 0.000 0.826 306 A HN 0.294 nan 8.150 nan 0.000 0.447 307 M N -0.630 118.898 119.600 -0.120 0.000 2.108 307 M HA -0.156 4.327 4.480 0.005 0.000 0.261 307 M C 2.125 178.376 176.300 -0.082 0.000 1.066 307 M CA 1.905 57.116 55.300 -0.149 0.000 1.107 307 M CB -1.111 31.328 32.600 -0.269 0.000 1.356 307 M HN 0.503 nan 8.290 nan 0.000 0.406 308 K N -0.280 120.068 120.400 -0.087 0.000 2.147 308 K HA -0.142 4.180 4.320 0.005 0.000 0.205 308 K C 2.132 178.719 176.600 -0.020 0.000 1.049 308 K CA 1.108 57.365 56.287 -0.051 0.000 0.936 308 K CB 0.051 32.507 32.500 -0.073 0.000 0.722 308 K HN 0.254 nan 8.250 nan 0.000 0.446 309 R N 0.015 120.497 120.500 -0.031 0.000 2.081 309 R HA -0.109 4.234 4.340 0.005 0.000 0.235 309 R C 2.233 178.555 176.300 0.037 0.000 1.131 309 R CA 1.357 57.450 56.100 -0.011 0.000 0.960 309 R CB -0.217 30.073 30.300 -0.017 0.000 0.856 309 R HN 0.036 nan 8.270 nan 0.000 0.436 310 V N 1.244 121.203 119.914 0.075 0.000 2.295 310 V HA -0.272 3.851 4.120 0.005 0.000 0.246 310 V C 1.972 178.162 176.094 0.159 0.000 1.049 310 V CA 1.851 64.237 62.300 0.144 0.000 1.024 310 V CB -0.539 31.422 31.823 0.230 0.000 0.648 310 V HN 0.353 nan 8.190 nan 0.000 0.447 311 D N 0.747 121.265 120.400 0.197 0.000 2.254 311 D HA -0.202 4.441 4.640 0.005 0.000 0.201 311 D C 2.100 178.438 176.300 0.063 0.000 0.998 311 D CA 1.675 55.764 54.000 0.149 0.000 0.885 311 D CB -0.281 40.588 40.800 0.115 0.000 0.915 311 D HN 0.512 nan 8.370 nan 0.000 0.460 312 G N 0.523 109.350 108.800 0.046 0.000 2.535 312 G HA2 -0.175 3.788 3.960 0.005 0.000 0.218 312 G HA3 -0.175 3.788 3.960 0.005 0.000 0.218 312 G C 1.812 176.729 174.900 0.028 0.000 1.122 312 G CA 0.033 45.149 45.100 0.027 0.000 0.769 312 G HN 0.333 nan 8.290 nan 0.000 0.549 313 I N -0.465 120.121 120.570 0.027 0.000 2.163 313 I HA -0.249 3.924 4.170 0.005 0.000 0.243 313 I C 2.384 178.485 176.117 -0.026 0.000 1.085 313 I CA 1.367 62.657 61.300 -0.017 0.000 1.347 313 I CB -0.569 37.413 38.000 -0.030 0.000 1.044 313 I HN 0.245 nan 8.210 nan 0.000 0.408 314 Y N 2.511 122.733 120.300 -0.129 0.000 2.069 314 Y HA -0.349 4.203 4.550 0.005 0.000 0.278 314 Y C 2.364 178.188 175.900 -0.127 0.000 1.175 314 Y CA 2.051 60.069 58.100 -0.137 0.000 1.134 314 Y CB -0.516 37.868 38.460 -0.127 0.000 0.965 314 Y HN 0.288 nan 8.280 nan 0.000 0.498 315 D N -1.292 119.248 120.400 0.234 0.000 2.178 315 D HA -0.149 4.494 4.640 0.005 0.000 0.202 315 D C 2.267 178.551 176.300 -0.026 0.000 0.974 315 D CA 1.408 55.483 54.000 0.126 0.000 0.841 315 D CB -0.193 40.659 40.800 0.087 0.000 0.953 315 D HN 0.331 nan 8.370 nan 0.000 0.478 316 S N 0.400 116.061 115.700 -0.066 0.000 2.355 316 S HA -0.086 4.387 4.470 0.005 0.000 0.222 316 S C 2.048 176.494 174.600 -0.257 0.000 1.031 316 S CA 0.227 58.350 58.200 -0.129 0.000 0.993 316 S CB 0.032 63.165 63.200 -0.111 0.000 0.859 316 S HN 0.112 nan 8.310 nan 0.000 0.453 317 I N 1.950 122.317 120.570 -0.337 0.000 2.118 317 I HA -0.180 3.993 4.170 0.005 0.000 0.241 317 I C 2.451 178.076 176.117 -0.820 0.000 1.070 317 I CA 1.494 62.430 61.300 -0.607 0.000 1.327 317 I CB -1.467 36.202 38.000 -0.552 0.000 1.034 317 I HN 0.430 nan 8.210 nan 0.000 0.405 318 E N 0.695 120.612 120.200 -0.472 0.000 2.048 318 E HA -0.316 4.037 4.350 0.005 0.000 0.202 318 E C 2.284 178.791 176.600 -0.155 0.000 1.021 318 E CA 2.042 58.309 56.400 -0.222 0.000 0.825 318 E CB -0.079 29.589 29.700 -0.054 0.000 0.756 318 E HN 0.309 nan 8.360 nan 0.000 0.454 319 K N -0.003 120.310 120.400 -0.146 0.000 2.103 319 K HA -0.180 4.143 4.320 0.005 0.000 0.207 319 K C 2.096 178.625 176.600 -0.117 0.000 1.048 319 K CA 1.249 57.482 56.287 -0.089 0.000 0.930 319 K CB -0.118 32.338 32.500 -0.073 0.000 0.716 319 K HN 0.117 nan 8.250 nan 0.000 0.444 320 I N 0.392 120.807 120.570 -0.259 0.000 2.208 320 I HA -0.291 3.881 4.170 0.005 0.000 0.245 320 I C 1.730 177.797 176.117 -0.083 0.000 1.097 320 I CA 1.128 62.285 61.300 -0.239 0.000 1.363 320 I CB -0.220 37.551 38.000 -0.383 0.000 1.051 320 I HN 0.077 nan 8.210 nan 0.000 0.413 321 F N 0.811 120.724 119.950 -0.062 0.000 2.043 321 F HA -0.294 4.237 4.527 0.005 0.000 0.297 321 F C 2.610 178.399 175.800 -0.018 0.000 1.121 321 F CA 1.222 59.198 58.000 -0.039 0.000 1.199 321 F CB -1.673 37.295 39.000 -0.053 0.000 0.968 321 F HN 0.064 nan 8.300 nan 0.000 0.478 322 A N 0.515 123.441 122.820 0.175 0.000 1.883 322 A HA -0.186 4.136 4.320 0.005 0.000 0.217 322 A C 2.310 179.934 177.584 0.067 0.000 1.186 322 A CA 1.871 53.968 52.037 0.098 0.000 0.624 322 A CB -1.271 17.768 19.000 0.065 0.000 0.822 322 A HN 0.408 nan 8.150 nan 0.000 0.444 323 I N 0.327 120.922 120.570 0.043 0.000 2.530 323 I HA -0.248 3.925 4.170 0.005 0.000 0.257 323 I C 2.430 178.565 176.117 0.031 0.000 1.179 323 I CA 1.277 62.591 61.300 0.022 0.000 1.440 323 I CB -0.383 37.616 38.000 -0.002 0.000 1.087 323 I HN 0.267 nan 8.210 nan 0.000 0.440 324 S N 1.413 117.152 115.700 0.064 0.000 2.345 324 S HA -0.162 4.311 4.470 0.005 0.000 0.220 324 S C 1.559 176.205 174.600 0.077 0.000 1.031 324 S CA 1.296 59.539 58.200 0.072 0.000 0.996 324 S CB -0.270 63.013 63.200 0.137 0.000 0.882 324 S HN 0.544 nan 8.310 nan 0.000 0.445 325 K N 1.480 121.929 120.400 0.083 0.000 2.589 325 K HA 0.213 4.536 4.320 0.005 0.000 0.204 325 K C 1.396 178.024 176.600 0.048 0.000 1.029 325 K CA 0.157 56.484 56.287 0.066 0.000 1.177 325 K CB 0.051 32.584 32.500 0.056 0.000 0.902 325 K HN 0.149 nan 8.250 nan 0.000 0.501 326 R N 0.381 120.905 120.500 0.041 0.000 2.394 326 R HA 0.054 4.396 4.340 0.005 0.000 0.220 326 R C -0.141 176.173 176.300 0.023 0.000 0.887 326 R CA 0.551 56.669 56.100 0.029 0.000 1.034 326 R CB 0.761 31.076 30.300 0.025 0.000 1.179 326 R HN 0.166 nan 8.270 nan 0.000 0.561 327 D N -0.962 119.452 120.400 0.022 0.000 2.516 327 D HA 0.178 4.821 4.640 0.005 0.000 0.241 327 D C 0.094 176.407 176.300 0.021 0.000 1.246 327 D CA 0.656 54.664 54.000 0.014 0.000 0.808 327 D CB 1.373 42.173 40.800 -0.001 0.000 1.147 327 D HN 0.288 nan 8.370 nan 0.000 0.527 328 G N 1.682 110.507 108.800 0.041 0.000 2.371 328 G HA2 -0.127 3.836 3.960 0.005 0.000 0.299 328 G HA3 -0.127 3.836 3.960 0.005 0.000 0.299 328 G C 0.325 175.258 174.900 0.055 0.000 1.014 328 G CA 0.713 45.858 45.100 0.075 0.000 1.097 328 G HN 0.531 nan 8.290 nan 0.000 0.512 329 V N -2.817 117.089 119.914 -0.013 0.000 2.919 329 V HA 0.932 5.055 4.120 0.005 0.000 0.316 329 V C -1.927 173.960 176.094 -0.344 0.000 1.077 329 V CA -3.074 59.138 62.300 -0.146 0.000 0.977 329 V CB 2.139 33.875 31.823 -0.144 0.000 1.039 329 V HN 0.099 nan 8.190 nan 0.000 0.441 330 P HA 0.173 nan 4.420 nan 0.000 0.268 330 P C 0.974 178.117 177.300 -0.261 0.000 1.208 330 P CA 0.230 62.893 63.100 -0.729 0.000 0.777 330 P CB 0.681 32.178 31.700 -0.340 0.000 0.875 331 S N 1.145 116.868 115.700 0.039 0.000 2.365 331 S HA -0.226 4.247 4.470 0.005 0.000 0.225 331 S C 1.725 176.385 174.600 0.099 0.000 1.039 331 S CA 1.827 60.118 58.200 0.153 0.000 1.033 331 S CB -1.208 62.177 63.200 0.309 0.000 0.887 331 S HN 0.689 nan 8.310 nan 0.000 0.447 332 Y N 0.603 121.006 120.300 0.171 0.000 2.274 332 Y HA -0.010 4.543 4.550 0.005 0.000 0.290 332 Y C 1.912 177.872 175.900 0.101 0.000 1.145 332 Y CA 0.838 59.046 58.100 0.180 0.000 1.203 332 Y CB -0.748 37.884 38.460 0.286 0.000 0.984 332 Y HN 0.050 nan 8.280 nan 0.000 0.533 333 V N 1.113 120.547 119.914 -0.799 0.000 2.488 333 V HA -0.165 3.958 4.120 0.005 0.000 0.246 333 V C 2.781 178.748 176.094 -0.211 0.000 1.046 333 V CA 1.541 63.476 62.300 -0.608 0.000 1.053 333 V CB -1.136 30.272 31.823 -0.693 0.000 0.679 333 V HN 0.629 nan 8.190 nan 0.000 0.458 334 A N -0.169 122.554 122.820 -0.162 0.000 2.067 334 A HA 0.039 4.362 4.320 0.005 0.000 0.219 334 A C 2.339 179.900 177.584 -0.037 0.000 1.158 334 A CA 1.602 53.595 52.037 -0.074 0.000 0.661 334 A CB -0.442 18.524 19.000 -0.057 0.000 0.801 334 A HN 0.526 nan 8.150 nan 0.000 0.452 335 A N 0.443 123.244 122.820 -0.031 0.000 1.872 335 A HA -0.124 4.199 4.320 0.005 0.000 0.214 335 A C 1.740 179.438 177.584 0.190 0.000 1.187 335 A CA 1.718 53.742 52.037 -0.021 0.000 0.614 335 A CB -0.548 18.350 19.000 -0.171 0.000 0.826 335 A HN 0.410 nan 8.150 nan 0.000 0.442 336 D N -0.280 120.277 120.400 0.261 0.000 2.123 336 D HA -0.149 4.493 4.640 0.005 0.000 0.196 336 D C 2.194 178.668 176.300 0.290 0.000 0.992 336 D CA 1.239 55.466 54.000 0.378 0.000 0.833 336 D CB -0.335 40.588 40.800 0.204 0.000 0.954 336 D HN 0.421 nan 8.370 nan 0.000 0.455 337 R N -0.203 120.379 120.500 0.136 0.000 2.066 337 R HA -0.008 4.335 4.340 0.005 0.000 0.232 337 R C 2.330 178.665 176.300 0.058 0.000 1.131 337 R CA 0.586 56.734 56.100 0.081 0.000 0.955 337 R CB -0.383 29.934 30.300 0.030 0.000 0.851 337 R HN 0.215 nan 8.270 nan 0.000 0.432 338 M N 0.777 120.404 119.600 0.046 0.000 2.144 338 M HA -0.181 4.302 4.480 0.005 0.000 0.260 338 M C 2.142 178.458 176.300 0.027 0.000 1.067 338 M CA 1.911 57.223 55.300 0.020 0.000 1.095 338 M CB -0.389 32.207 32.600 -0.007 0.000 1.365 338 M HN 0.192 nan 8.290 nan 0.000 0.406 339 A N 0.363 123.225 122.820 0.070 0.000 1.855 339 A HA -0.192 4.131 4.320 0.005 0.000 0.215 339 A C 1.759 179.292 177.584 -0.084 0.000 1.191 339 A CA 1.884 53.928 52.037 0.011 0.000 0.613 339 A CB -0.764 18.276 19.000 0.068 0.000 0.829 339 A HN 0.686 nan 8.150 nan 0.000 0.442 340 E N -0.030 120.134 120.200 -0.060 0.000 2.204 340 E HA -0.174 4.179 4.350 0.005 0.000 0.194 340 E C 1.850 178.427 176.600 -0.038 0.000 0.989 340 E CA 1.199 57.553 56.400 -0.077 0.000 0.824 340 E CB -0.178 29.525 29.700 0.006 0.000 0.756 340 E HN 0.740 nan 8.360 nan 0.000 0.477 341 E N 0.765 120.958 120.200 -0.013 0.000 2.106 341 E HA -0.159 4.194 4.350 0.005 0.000 0.192 341 E C 2.138 178.727 176.600 -0.019 0.000 0.984 341 E CA 0.568 56.962 56.400 -0.010 0.000 0.806 341 E CB 0.011 29.711 29.700 -0.001 0.000 0.750 341 E HN 0.100 nan 8.360 nan 0.000 0.458 342 R N 0.799 121.284 120.500 -0.025 0.000 2.092 342 R HA -0.104 4.239 4.340 0.005 0.000 0.231 342 R C 2.189 178.468 176.300 -0.035 0.000 1.119 342 R CA 0.964 57.049 56.100 -0.025 0.000 0.970 342 R CB -0.108 30.178 30.300 -0.022 0.000 0.864 342 R HN 0.141 nan 8.270 nan 0.000 0.440 343 I N 0.662 121.199 120.570 -0.055 0.000 2.179 343 I HA -0.251 3.922 4.170 0.005 0.000 0.242 343 I C 2.558 178.649 176.117 -0.044 0.000 1.088 343 I CA 1.407 62.670 61.300 -0.062 0.000 1.357 343 I CB -0.455 37.486 38.000 -0.098 0.000 1.051 343 I HN 0.309 nan 8.210 nan 0.000 0.409 344 A N 0.822 123.619 122.820 -0.037 0.000 1.873 344 A HA -0.202 4.121 4.320 0.005 0.000 0.215 344 A C 2.326 179.899 177.584 -0.017 0.000 1.186 344 A CA 1.562 53.584 52.037 -0.024 0.000 0.616 344 A CB -0.443 18.547 19.000 -0.017 0.000 0.823 344 A HN 0.294 nan 8.150 nan 0.000 0.442 345 K N -0.473 119.918 120.400 -0.015 0.000 2.026 345 K HA -0.081 4.242 4.320 0.005 0.000 0.208 345 K C 1.891 178.485 176.600 -0.011 0.000 1.048 345 K CA 1.488 57.768 56.287 -0.010 0.000 0.929 345 K CB -0.424 32.071 32.500 -0.009 0.000 0.713 345 K HN 0.271 nan 8.250 nan 0.000 0.439 346 V N 1.386 121.291 119.914 -0.014 0.000 2.343 346 V HA -0.269 3.854 4.120 0.005 0.000 0.247 346 V C 2.336 178.422 176.094 -0.013 0.000 1.051 346 V CA 2.037 64.330 62.300 -0.013 0.000 1.036 346 V CB -0.667 31.148 31.823 -0.014 0.000 0.654 346 V HN 0.385 nan 8.190 nan 0.000 0.451 347 A N -0.257 122.553 122.820 -0.017 0.000 1.908 347 A HA -0.270 4.053 4.320 0.005 0.000 0.218 347 A C 2.275 179.853 177.584 -0.009 0.000 1.181 347 A CA 2.139 54.167 52.037 -0.016 0.000 0.627 347 A CB -0.459 18.529 19.000 -0.021 0.000 0.818 347 A HN 0.549 nan 8.150 nan 0.000 0.445 348 K N -0.364 120.032 120.400 -0.007 0.000 2.063 348 K HA -0.054 4.269 4.320 0.005 0.000 0.208 348 K C 1.978 178.578 176.600 0.000 0.000 1.048 348 K CA 1.242 57.528 56.287 -0.002 0.000 0.928 348 K CB -0.301 32.197 32.500 -0.002 0.000 0.713 348 K HN 0.428 nan 8.250 nan 0.000 0.442 349 A N 0.905 123.724 122.820 -0.002 0.000 2.235 349 A HA -0.028 4.295 4.320 0.005 0.000 0.208 349 A C 1.233 178.816 177.584 -0.001 0.000 1.172 349 A CA 0.644 52.681 52.037 -0.001 0.000 0.786 349 A CB -0.080 18.919 19.000 -0.001 0.000 0.804 349 A HN 0.172 nan 8.150 nan 0.000 0.479 350 R N -0.351 120.147 120.500 -0.003 0.000 2.613 350 R HA 0.086 4.429 4.340 0.005 0.000 0.361 350 R C 0.914 177.212 176.300 -0.002 0.000 1.072 350 R CA 0.643 56.739 56.100 -0.007 0.000 1.089 350 R CB 0.333 30.626 30.300 -0.013 0.000 1.343 350 R HN 0.518 nan 8.270 nan 0.000 0.571 351 S N -0.383 115.322 115.700 0.008 0.000 2.603 351 S HA -0.002 4.471 4.470 0.005 0.000 0.220 351 S C 0.451 175.075 174.600 0.040 0.000 0.967 351 S CA -0.175 58.037 58.200 0.021 0.000 0.920 351 S CB 0.032 63.243 63.200 0.020 0.000 0.773 351 S HN 0.170 nan 8.310 nan 0.000 0.529 352 Q N 1.370 121.190 119.800 0.033 0.000 2.288 352 Q HA 0.478 4.821 4.340 0.005 0.000 0.254 352 Q C -0.582 175.460 176.000 0.070 0.000 0.932 352 Q CA -0.611 55.227 55.803 0.059 0.000 0.902 352 Q CB 0.290 29.053 28.738 0.040 0.000 1.203 352 Q HN 0.428 nan 8.270 nan 0.000 0.415 353 F N 2.903 122.853 119.950 -0.001 0.000 2.578 353 F HA 0.280 4.809 4.527 0.003 0.000 0.376 353 F C -0.888 174.912 175.800 0.000 0.000 1.085 353 F CA 0.197 58.197 58.000 -0.000 0.000 1.260 353 F CB 0.286 39.286 39.000 -0.000 0.000 1.095 353 F HN 0.425 nan 8.300 nan 0.000 0.573 354 L N 6.369 126.953 121.223 -1.065 0.000 2.455 354 L HA 0.194 4.536 4.340 0.005 0.000 0.264 354 L C 0.472 176.700 176.870 -1.070 0.000 0.968 354 L CA -0.686 53.694 54.840 -0.766 0.000 0.827 354 L CB 2.396 44.242 42.059 -0.355 0.000 1.317 354 L HN 0.748 nan 8.230 nan 0.000 0.407 355 Q N 0.597 120.030 119.800 -0.612 0.000 2.331 355 Q HA -0.039 4.304 4.340 0.005 0.000 0.203 355 Q C -0.436 175.450 176.000 -0.190 0.000 0.944 355 Q CA 0.924 56.525 55.803 -0.336 0.000 0.892 355 Q CB 0.256 29.005 28.738 0.019 0.000 0.983 355 Q HN 0.657 nan 8.270 nan 0.000 0.482 356 D N 0.525 120.823 120.400 -0.168 0.000 2.613 356 D HA 0.099 4.742 4.640 0.005 0.000 0.312 356 D C -0.935 175.301 176.300 -0.106 0.000 1.202 356 D CA -0.450 53.489 54.000 -0.102 0.000 0.825 356 D CB 0.120 40.885 40.800 -0.058 0.000 1.113 356 D HN 0.277 nan 8.370 nan 0.000 0.502 357 Q N 0.808 120.529 119.800 -0.132 0.000 2.395 357 Q HA 0.104 4.446 4.340 0.005 0.000 0.271 357 Q C -0.183 175.777 176.000 -0.067 0.000 1.026 357 Q CA -0.146 55.593 55.803 -0.107 0.000 0.900 357 Q CB 1.196 29.865 28.738 -0.116 0.000 1.266 357 Q HN 0.305 nan 8.270 nan 0.000 0.430 358 R N 1.749 122.219 120.500 -0.051 0.000 2.457 358 R HA 0.285 4.628 4.340 0.005 0.000 0.284 358 R C -0.965 175.314 176.300 -0.035 0.000 1.024 358 R CA -0.317 55.763 56.100 -0.035 0.000 1.025 358 R CB 0.661 30.949 30.300 -0.020 0.000 1.063 358 R HN 0.839 nan 8.270 nan 0.000 0.493 359 N N 1.622 120.299 118.700 -0.038 0.000 2.610 359 N HA 0.081 4.824 4.740 0.005 0.000 0.264 359 N C 0.097 175.561 175.510 -0.078 0.000 1.348 359 N CA -0.810 52.211 53.050 -0.048 0.000 0.819 359 N CB 0.602 39.060 38.487 -0.049 0.000 1.521 359 N HN 0.601 nan 8.380 nan 0.000 0.497 360 I N 0.510 121.018 120.570 -0.102 0.000 2.850 360 I HA -0.116 4.057 4.170 0.005 0.000 0.266 360 I C 0.985 176.978 176.117 -0.207 0.000 1.257 360 I CA 0.806 61.981 61.300 -0.208 0.000 1.465 360 I CB -0.104 37.776 38.000 -0.200 0.000 1.091 360 I HN 0.549 nan 8.210 nan 0.000 0.467 361 L N 0.622 121.779 121.223 -0.110 0.000 2.127 361 L HA -0.212 4.131 4.340 0.005 0.000 0.211 361 L C 0.791 177.623 176.870 -0.063 0.000 1.089 361 L CA 0.729 55.535 54.840 -0.057 0.000 0.757 361 L CB -0.675 41.390 42.059 0.010 0.000 0.899 361 L HN 0.374 nan 8.230 nan 0.000 0.434 362 N N 0.372 119.025 118.700 -0.079 0.000 2.738 362 N HA -0.180 4.563 4.740 0.005 0.000 0.249 362 N C 0.854 176.350 175.510 -0.024 0.000 1.047 362 N CA 0.980 53.991 53.050 -0.065 0.000 0.707 362 N CB -1.523 36.898 38.487 -0.110 0.000 0.937 362 N HN 0.597 nan 8.380 nan 0.000 0.545 363 G N -0.492 108.304 108.800 -0.006 0.000 2.249 363 G HA2 -0.379 3.584 3.960 0.005 0.000 0.273 363 G HA3 -0.379 3.584 3.960 0.005 0.000 0.273 363 G C 0.471 175.386 174.900 0.024 0.000 1.036 363 G CA 0.872 45.978 45.100 0.011 0.000 0.824 363 G HN 0.644 nan 8.290 nan 0.000 0.504 364 R N 0.000 120.533 120.500 0.055 0.000 2.786 364 R HA 0.000 4.343 4.340 0.005 0.000 0.208 364 R CA 0.000 56.134 56.100 0.057 0.000 0.921 364 R CB 0.000 30.357 30.300 0.095 0.000 0.687 364 R HN 0.000 nan 8.270 nan 0.000 0.535