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 3pep_1_A DATA FIRST_RESID 1 DATA SEQUENCE IGDEPLENYL DTEYFGTIGI GTPAQDFTVI FDTGSSNLWV PSVYcSSLAc DATA SEQUENCE SDHNQFNPDD SSTFEATSQE LSITYGTGSM TGILGYDTVQ VGGISDTNQI DATA SEQUENCE FGLSETEPGS FLYYAPFDGI LGLAYPSISA SGATPVFDNL WDQGLVSQDL DATA SEQUENCE FSVYLSSNDD SGSVVLLGGI DSSYYTGSLN WVPVSVEGYW QITLDSITMD DATA SEQUENCE GETIAcSGGc QAIVDTGTSL LTGPTSAIAN IQSDIGASEN SDGEMVIScS DATA SEQUENCE SIDSLPDIVF TIDGVQYPLS PSAYILQDDD ScTSGFEGMD VPTSSGELWI DATA SEQUENCE LGDVFIRQYY TVFDRANNKV GLAPVA 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.189 176.117 0.120 0.000 1.063 1 I CA 0.000 61.381 61.300 0.135 0.000 1.566 1 I CB 0.000 38.072 38.000 0.121 0.000 1.214 2 G N 2.258 111.137 108.800 0.132 0.000 2.452 2 G HA2 0.537 4.495 3.960 -0.003 0.000 0.324 2 G HA3 0.537 4.495 3.960 -0.003 0.000 0.324 2 G C -1.932 173.022 174.900 0.090 0.000 1.214 2 G CA -0.210 44.953 45.100 0.104 0.000 0.947 2 G HN 0.548 nan 8.290 nan 0.000 0.478 3 D N 0.299 120.738 120.400 0.066 0.000 2.453 3 D HA 0.367 5.004 4.640 -0.003 0.000 0.238 3 D C -0.609 175.701 176.300 0.018 0.000 1.088 3 D CA -0.555 53.476 54.000 0.052 0.000 0.854 3 D CB 1.746 42.577 40.800 0.052 0.000 1.076 3 D HN 0.235 nan 8.370 nan 0.000 0.533 4 E N 4.700 124.882 120.200 -0.031 0.000 2.070 4 E HA 0.383 4.731 4.350 -0.003 0.000 0.261 4 E C -2.564 173.938 176.600 -0.162 0.000 0.926 4 E CA -2.504 53.825 56.400 -0.117 0.000 0.760 4 E CB 0.962 30.522 29.700 -0.235 0.000 1.133 4 E HN 0.223 nan 8.360 nan 0.000 0.420 5 P HA 0.175 nan 4.420 nan 0.000 0.272 5 P C -0.836 176.397 177.300 -0.112 0.000 1.223 5 P CA -0.085 62.979 63.100 -0.060 0.000 0.784 5 P CB 0.672 32.366 31.700 -0.010 0.000 0.923 6 L N 0.636 121.799 121.223 -0.100 0.000 2.401 6 L HA 0.454 4.792 4.340 -0.003 0.000 0.266 6 L C 0.394 177.190 176.870 -0.124 0.000 0.991 6 L CA -0.876 53.887 54.840 -0.128 0.000 0.818 6 L CB 2.161 44.145 42.059 -0.124 0.000 1.321 6 L HN 0.324 nan 8.230 nan 0.000 0.413 7 E N 2.491 122.522 120.200 -0.282 0.000 2.259 7 E HA 0.089 4.437 4.350 -0.003 0.000 0.281 7 E C -0.972 175.307 176.600 -0.535 0.000 1.027 7 E CA -0.471 55.697 56.400 -0.385 0.000 0.838 7 E CB 1.115 30.532 29.700 -0.472 0.000 1.066 7 E HN 0.435 nan 8.360 nan 0.000 0.401 8 N N 4.616 123.132 118.700 -0.306 0.000 2.439 8 N HA 0.021 4.759 4.740 -0.003 0.000 0.249 8 N C -1.833 173.505 175.510 -0.287 0.000 1.003 8 N CA -0.177 52.620 53.050 -0.422 0.000 0.942 8 N CB 0.332 38.724 38.487 -0.158 0.000 1.115 8 N HN 0.449 nan 8.380 nan 0.000 0.505 9 Y N 5.746 125.806 120.300 -0.400 0.000 2.356 9 Y HA 0.329 4.881 4.550 0.004 0.000 0.334 9 Y C 0.709 176.531 175.900 -0.129 0.000 0.958 9 Y CA -0.662 57.370 58.100 -0.113 0.000 1.196 9 Y CB 0.346 38.918 38.460 0.187 0.000 1.137 9 Y HN 0.521 nan 8.280 nan 0.000 0.485 10 L N 6.095 127.122 121.223 -0.327 0.000 3.737 10 L HA -0.388 3.950 4.340 -0.003 0.000 0.418 10 L C 0.064 176.845 176.870 -0.149 0.000 1.216 10 L CA 1.071 55.751 54.840 -0.267 0.000 0.915 10 L CB -1.576 40.282 42.059 -0.335 0.000 1.834 10 L HN 0.831 nan 8.230 nan 0.000 0.943 11 D N -1.579 118.707 120.400 -0.191 0.000 2.931 11 D HA -0.242 4.396 4.640 -0.003 0.000 0.228 11 D C 1.285 177.530 176.300 -0.093 0.000 1.180 11 D CA 1.600 55.503 54.000 -0.161 0.000 0.784 11 D CB -0.348 40.419 40.800 -0.054 0.000 1.093 11 D HN 0.807 nan 8.370 nan 0.000 0.421 12 T N -4.835 109.669 114.554 -0.083 0.000 2.954 12 T HA 0.156 4.504 4.350 -0.003 0.000 0.252 12 T C 0.458 175.196 174.700 0.064 0.000 0.983 12 T CA -0.357 61.767 62.100 0.040 0.000 0.941 12 T CB 0.922 69.849 68.868 0.098 0.000 1.141 12 T HN 0.062 nan 8.240 nan 0.000 0.500 13 E N 0.425 120.621 120.200 -0.006 0.000 2.393 13 E HA 0.538 4.885 4.350 -0.003 0.000 0.273 13 E C -1.905 174.587 176.600 -0.180 0.000 0.918 13 E CA -0.866 55.579 56.400 0.075 0.000 0.773 13 E CB 2.042 31.909 29.700 0.278 0.000 1.275 13 E HN 0.333 nan 8.360 nan 0.000 0.451 14 Y N 0.435 120.766 120.300 0.051 0.000 2.362 14 Y HA 0.442 4.990 4.550 -0.003 0.000 0.326 14 Y C -0.678 175.202 175.900 -0.033 0.000 1.083 14 Y CA -0.941 57.070 58.100 -0.148 0.000 1.073 14 Y CB 1.326 39.715 38.460 -0.118 0.000 1.211 14 Y HN 0.497 nan 8.280 nan 0.000 0.433 15 F N -0.201 119.848 119.950 0.164 0.000 2.664 15 F HA 1.053 5.577 4.527 -0.005 0.000 0.317 15 F C -0.248 175.680 175.800 0.213 0.000 1.108 15 F CA -1.668 56.447 58.000 0.191 0.000 0.957 15 F CB 1.540 40.614 39.000 0.123 0.000 1.365 15 F HN 0.553 nan 8.300 nan 0.000 0.475 16 G N -0.455 108.685 108.800 0.566 0.000 2.660 16 G HA2 0.545 4.503 3.960 -0.003 0.000 0.294 16 G HA3 0.545 4.503 3.960 -0.003 0.000 0.294 16 G C -1.832 173.330 174.900 0.436 0.000 1.369 16 G CA -0.999 44.335 45.100 0.390 0.000 0.912 16 G HN 0.703 nan 8.290 nan 0.000 0.479 17 T N 0.935 115.655 114.554 0.277 0.000 2.817 17 T HA 0.527 4.875 4.350 -0.003 0.000 0.293 17 T C 0.280 175.105 174.700 0.208 0.000 0.964 17 T CA 0.166 62.398 62.100 0.219 0.000 1.085 17 T CB 0.504 69.453 68.868 0.135 0.000 0.921 17 T HN 0.652 nan 8.240 nan 0.000 0.502 18 I N -0.375 120.308 120.570 0.188 0.000 2.828 18 I HA 0.939 5.107 4.170 -0.003 0.000 0.302 18 I C -0.072 176.107 176.117 0.105 0.000 1.101 18 I CA -1.205 60.181 61.300 0.143 0.000 1.031 18 I CB 2.309 40.377 38.000 0.114 0.000 1.231 18 I HN 0.640 nan 8.210 nan 0.000 0.427 19 G N 5.152 113.985 108.800 0.055 0.000 2.530 19 G HA2 0.729 4.687 3.960 -0.003 0.000 0.316 19 G HA3 0.729 4.687 3.960 -0.003 0.000 0.316 19 G C -1.057 173.845 174.900 0.003 0.000 1.298 19 G CA -0.721 44.386 45.100 0.012 0.000 0.948 19 G HN 0.617 nan 8.290 nan 0.000 0.486 20 I N 1.937 122.519 120.570 0.021 0.000 2.378 20 I HA 0.689 4.857 4.170 -0.003 0.000 0.291 20 I C 0.688 176.792 176.117 -0.022 0.000 0.992 20 I CA -0.121 61.094 61.300 -0.141 0.000 1.154 20 I CB 1.599 39.295 38.000 -0.508 0.000 1.315 20 I HN 0.960 nan 8.210 nan 0.000 0.448 21 G N 4.118 112.916 108.800 -0.003 0.000 2.511 21 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.680 21 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.680 21 G C -0.802 174.168 174.900 0.117 0.000 1.289 21 G CA -0.977 44.216 45.100 0.155 0.000 0.933 21 G HN 0.530 nan 8.290 nan 0.000 0.526 22 T N 2.900 117.537 114.554 0.138 0.000 2.847 22 T HA 0.680 5.028 4.350 -0.003 0.000 0.291 22 T C -2.511 172.243 174.700 0.091 0.000 0.998 22 T CA -0.792 61.365 62.100 0.096 0.000 0.967 22 T CB 2.481 71.401 68.868 0.086 0.000 0.954 22 T HN 0.639 nan 8.240 nan 0.000 0.441 23 P HA 0.267 nan 4.420 nan 0.000 0.272 23 P C -0.255 177.076 177.300 0.052 0.000 1.223 23 P CA -0.480 62.648 63.100 0.047 0.000 0.784 23 P CB 0.444 32.162 31.700 0.029 0.000 0.923 24 A N 3.431 126.272 122.820 0.034 0.000 2.563 24 A HA -0.064 4.254 4.320 -0.003 0.000 0.256 24 A C 0.565 178.144 177.584 -0.008 0.000 1.056 24 A CA 0.407 52.456 52.037 0.019 0.000 0.775 24 A CB -0.824 18.177 19.000 0.002 0.000 0.973 24 A HN 0.506 nan 8.150 nan 0.000 0.516 25 Q N 1.615 121.416 119.800 0.002 0.000 2.259 25 Q HA 0.356 4.694 4.340 -0.003 0.000 0.246 25 Q C -1.045 174.752 176.000 -0.338 0.000 0.920 25 Q CA -0.474 55.263 55.803 -0.111 0.000 0.895 25 Q CB 1.083 29.837 28.738 0.027 0.000 1.220 25 Q HN 0.785 nan 8.270 nan 0.000 0.439 26 D N 1.659 121.770 120.400 -0.483 0.000 2.233 26 D HA 0.486 5.124 4.640 -0.003 0.000 0.240 26 D C -1.069 174.781 176.300 -0.750 0.000 1.074 26 D CA -0.201 53.542 54.000 -0.428 0.000 0.838 26 D CB 0.707 41.376 40.800 -0.218 0.000 1.124 26 D HN 0.218 nan 8.370 nan 0.000 0.475 27 F N 0.175 120.135 119.950 0.017 0.000 2.576 27 F HA 0.437 4.962 4.527 -0.004 0.000 0.313 27 F C 0.347 176.167 175.800 0.033 0.000 1.078 27 F CA -1.153 56.852 58.000 0.008 0.000 0.921 27 F CB 2.305 41.287 39.000 -0.031 0.000 1.232 27 F HN 0.160 nan 8.300 nan 0.000 0.459 28 T N 0.405 115.103 114.554 0.240 0.000 2.837 28 T HA 0.757 5.105 4.350 -0.003 0.000 0.285 28 T C -0.670 174.125 174.700 0.158 0.000 0.984 28 T CA -0.650 61.573 62.100 0.205 0.000 1.049 28 T CB 1.190 70.107 68.868 0.083 0.000 0.947 28 T HN 0.684 nan 8.240 nan 0.000 0.472 29 V N 0.970 120.991 119.914 0.179 0.000 3.012 29 V HA 0.676 4.794 4.120 -0.003 0.000 0.307 29 V C -0.082 176.022 176.094 0.017 0.000 1.166 29 V CA -1.640 60.651 62.300 -0.016 0.000 0.974 29 V CB 1.328 32.984 31.823 -0.279 0.000 1.040 29 V HN 1.152 nan 8.190 nan 0.000 0.428 30 I N -0.226 120.231 120.570 -0.187 0.000 2.720 30 I HA 0.564 4.732 4.170 -0.003 0.000 0.287 30 I C -0.781 175.204 176.117 -0.219 0.000 1.090 30 I CA -0.005 61.216 61.300 -0.131 0.000 1.384 30 I CB 0.520 38.298 38.000 -0.370 0.000 1.420 30 I HN 0.549 nan 8.210 nan 0.000 0.575 31 F N 2.619 122.509 119.950 -0.100 0.000 2.332 31 F HA 0.311 4.836 4.527 -0.004 0.000 0.368 31 F C -0.201 175.525 175.800 -0.123 0.000 1.110 31 F CA -0.425 57.502 58.000 -0.121 0.000 1.087 31 F CB 1.000 39.927 39.000 -0.122 0.000 1.235 31 F HN 0.509 nan 8.300 nan 0.000 0.470 32 D N 1.994 122.355 120.400 -0.066 0.000 2.471 32 D HA 0.141 4.779 4.640 -0.003 0.000 0.245 32 D C 0.762 177.065 176.300 0.005 0.000 1.116 32 D CA -0.524 53.461 54.000 -0.025 0.000 0.853 32 D CB 1.317 42.100 40.800 -0.028 0.000 1.123 32 D HN 0.493 nan 8.370 nan 0.000 0.540 33 T N 0.395 114.947 114.554 -0.004 0.000 3.308 33 T HA 0.161 4.509 4.350 -0.003 0.000 0.255 33 T C 1.341 176.173 174.700 0.221 0.000 1.162 33 T CA 0.153 62.288 62.100 0.060 0.000 1.031 33 T CB 0.076 68.837 68.868 -0.177 0.000 0.973 33 T HN 0.360 nan 8.240 nan 0.000 0.544 34 G N 0.562 109.480 108.800 0.198 0.000 3.377 34 G HA2 0.457 4.415 3.960 -0.003 0.000 0.257 34 G HA3 0.457 4.415 3.960 -0.003 0.000 0.257 34 G C 0.209 175.303 174.900 0.323 0.000 1.038 34 G CA 0.050 45.335 45.100 0.307 0.000 0.809 34 G HN 0.697 nan 8.290 nan 0.000 0.526 35 S N -1.742 114.089 115.700 0.218 0.000 2.720 35 S HA 0.714 5.182 4.470 -0.003 0.000 0.287 35 S C -0.021 174.642 174.600 0.105 0.000 1.168 35 S CA -0.343 57.963 58.200 0.177 0.000 0.832 35 S CB 1.954 65.329 63.200 0.292 0.000 1.166 35 S HN -0.087 nan 8.310 nan 0.000 0.493 36 S N -0.012 115.734 115.700 0.077 0.000 2.893 36 S HA 0.372 4.840 4.470 -0.003 0.000 0.258 36 S C -0.540 174.095 174.600 0.058 0.000 1.034 36 S CA -0.421 57.809 58.200 0.050 0.000 1.167 36 S CB -0.281 62.936 63.200 0.030 0.000 1.137 36 S HN 0.709 nan 8.310 nan 0.000 0.650 37 N N 1.393 120.156 118.700 0.104 0.000 2.405 37 N HA 0.632 5.370 4.740 -0.003 0.000 0.299 37 N C -1.210 174.383 175.510 0.139 0.000 1.075 37 N CA -0.557 52.581 53.050 0.146 0.000 0.884 37 N CB 1.518 40.145 38.487 0.233 0.000 1.194 37 N HN 0.093 nan 8.380 nan 0.000 0.491 38 L N 3.473 124.764 121.223 0.114 0.000 2.322 38 L HA 0.715 5.053 4.340 -0.003 0.000 0.281 38 L C -1.451 175.529 176.870 0.183 0.000 1.014 38 L CA -0.386 54.465 54.840 0.018 0.000 0.815 38 L CB 0.427 42.486 42.059 -0.001 0.000 1.247 38 L HN 0.616 nan 8.230 nan 0.000 0.421 39 W N 3.943 125.241 121.300 -0.004 0.000 3.146 39 W HA 0.649 5.307 4.660 -0.004 0.000 0.319 39 W C -2.373 174.082 176.519 -0.107 0.000 1.258 39 W CA -1.074 56.263 57.345 -0.014 0.000 1.189 39 W CB 0.769 30.220 29.460 -0.015 0.000 1.412 39 W HN 0.470 nan 8.180 nan 0.000 0.567 40 V N 2.846 122.842 119.914 0.137 0.000 2.555 40 V HA 0.455 4.573 4.120 -0.003 0.000 0.302 40 V C -2.085 174.064 176.094 0.091 0.000 1.038 40 V CA -2.362 59.846 62.300 -0.154 0.000 0.887 40 V CB 2.461 33.798 31.823 -0.810 0.000 0.991 40 V HN 0.247 nan 8.190 nan 0.000 0.434 41 P HA 0.157 nan 4.420 nan 0.000 0.267 41 P C -0.602 176.779 177.300 0.134 0.000 1.209 41 P CA 0.362 63.547 63.100 0.141 0.000 0.763 41 P CB 0.507 32.306 31.700 0.164 0.000 0.816 42 S N 1.774 117.546 115.700 0.119 0.000 2.745 42 S HA 0.252 4.719 4.470 -0.003 0.000 0.292 42 S C 0.985 175.558 174.600 -0.045 0.000 1.127 42 S CA -0.604 57.641 58.200 0.074 0.000 1.007 42 S CB 0.616 63.849 63.200 0.057 0.000 1.165 42 S HN 0.176 nan 8.310 nan 0.000 0.544 43 V N 0.487 120.235 119.914 -0.276 0.000 3.510 43 V HA 0.094 4.212 4.120 -0.003 0.000 0.270 43 V C -0.023 175.934 176.094 -0.229 0.000 1.201 43 V CA 0.845 62.969 62.300 -0.294 0.000 1.166 43 V CB -1.296 30.244 31.823 -0.471 0.000 0.825 43 V HN 0.792 nan 8.190 nan 0.000 0.484 44 Y N -1.577 118.729 120.300 0.009 0.000 2.607 44 Y HA 0.398 4.946 4.550 -0.003 0.000 0.266 44 Y C 0.724 176.627 175.900 0.004 0.000 1.178 44 Y CA -0.844 57.257 58.100 0.003 0.000 1.226 44 Y CB -0.173 38.287 38.460 0.000 0.000 1.144 44 Y HN 0.259 nan 8.280 nan 0.000 0.528 45 c N 1.404 120.073 118.600 0.114 0.000 2.303 45 c HA 0.558 5.126 4.570 -0.003 0.000 0.326 45 c C 1.320 175.442 174.090 0.055 0.000 1.285 45 c CA -0.007 56.368 56.329 0.076 0.000 1.675 45 c CB -0.165 42.386 42.510 0.067 0.000 2.289 45 c HN 0.535 nan 8.230 nan 0.000 0.512 46 S N 3.136 118.861 115.700 0.042 0.000 2.559 46 S HA 0.190 4.658 4.470 -0.003 0.000 0.226 46 S C 0.468 175.079 174.600 0.019 0.000 1.000 46 S CA -0.250 57.967 58.200 0.029 0.000 0.948 46 S CB -0.169 63.046 63.200 0.024 0.000 0.870 46 S HN 0.716 nan 8.310 nan 0.000 0.497 47 S N 2.020 117.732 115.700 0.021 0.000 2.580 47 S HA 0.259 4.727 4.470 -0.003 0.000 0.266 47 S C 1.163 175.777 174.600 0.022 0.000 1.354 47 S CA -0.538 57.669 58.200 0.012 0.000 1.008 47 S CB 0.438 63.646 63.200 0.014 0.000 0.898 47 S HN 0.266 nan 8.310 nan 0.000 0.555 48 L N 2.262 123.480 121.223 -0.008 0.000 1.989 48 L HA -0.140 4.198 4.340 -0.003 0.000 0.211 48 L C 2.507 179.471 176.870 0.157 0.000 1.071 48 L CA 2.349 57.180 54.840 -0.015 0.000 0.749 48 L CB -1.449 40.474 42.059 -0.227 0.000 0.890 48 L HN 0.875 nan 8.230 nan 0.000 0.431 49 A N -1.711 121.216 122.820 0.178 0.000 1.986 49 A HA -0.288 4.030 4.320 -0.003 0.000 0.220 49 A C 2.346 180.086 177.584 0.260 0.000 1.171 49 A CA 2.055 54.251 52.037 0.265 0.000 0.640 49 A CB -1.431 17.669 19.000 0.167 0.000 0.811 49 A HN 0.637 nan 8.150 nan 0.000 0.451 50 c N -0.208 118.483 118.600 0.152 0.000 2.468 50 c HA 0.020 4.588 4.570 -0.003 0.000 0.277 50 c C 3.212 177.346 174.090 0.074 0.000 1.400 50 c CA 0.957 57.357 56.329 0.118 0.000 1.770 50 c CB -1.178 41.382 42.510 0.083 0.000 1.905 50 c HN 0.813 nan 8.230 nan 0.000 0.519 51 S N 0.418 116.154 115.700 0.059 0.000 2.470 51 S HA -0.092 4.376 4.470 -0.003 0.000 0.225 51 S C 1.227 175.798 174.600 -0.048 0.000 1.006 51 S CA 1.372 59.583 58.200 0.018 0.000 0.934 51 S CB -0.380 62.841 63.200 0.035 0.000 0.778 51 S HN 0.489 nan 8.310 nan 0.000 0.517 52 D N 0.811 121.154 120.400 -0.094 0.000 2.323 52 D HA 0.209 4.847 4.640 -0.003 0.000 0.209 52 D C 0.169 176.056 176.300 -0.688 0.000 0.973 52 D CA 0.592 54.353 54.000 -0.398 0.000 0.874 52 D CB 0.162 40.644 40.800 -0.530 0.000 0.930 52 D HN 0.601 nan 8.370 nan 0.000 0.521 53 H N -1.506 117.523 119.070 -0.068 0.000 2.864 53 H HA 0.436 4.989 4.556 -0.004 0.000 0.354 53 H C -0.408 174.931 175.328 0.017 0.000 1.208 53 H CA -1.038 54.978 56.048 -0.054 0.000 1.191 53 H CB 0.791 30.515 29.762 -0.064 0.000 1.889 53 H HN -0.224 nan 8.280 nan 0.000 0.574 54 N N 0.923 119.733 118.700 0.183 0.000 2.513 54 N HA 0.142 4.880 4.740 -0.003 0.000 0.268 54 N C -0.907 174.811 175.510 0.347 0.000 1.180 54 N CA -0.119 53.032 53.050 0.168 0.000 0.948 54 N CB 0.603 39.137 38.487 0.079 0.000 1.083 54 N HN 0.367 nan 8.380 nan 0.000 0.455 55 Q N 1.096 121.059 119.800 0.272 0.000 2.340 55 Q HA 0.320 4.658 4.340 -0.003 0.000 0.268 55 Q C -1.091 175.118 176.000 0.349 0.000 1.031 55 Q CA -0.732 55.240 55.803 0.283 0.000 0.804 55 Q CB 2.110 30.910 28.738 0.104 0.000 1.286 55 Q HN 0.578 nan 8.270 nan 0.000 0.448 56 F N 2.851 122.991 119.950 0.316 0.000 2.443 56 F HA 0.178 4.703 4.527 -0.004 0.000 0.353 56 F C 0.106 175.911 175.800 0.007 0.000 1.101 56 F CA -0.178 58.004 58.000 0.303 0.000 1.226 56 F CB 0.643 39.813 39.000 0.283 0.000 1.140 56 F HN 0.441 nan 8.300 nan 0.000 0.557 57 N N 7.923 126.159 118.700 -0.773 0.000 2.564 57 N HA 0.297 5.035 4.740 -0.003 0.000 0.248 57 N C -2.188 172.635 175.510 -1.145 0.000 0.986 57 N CA -2.314 50.271 53.050 -0.775 0.000 0.921 57 N CB 1.599 39.855 38.487 -0.385 0.000 1.136 57 N HN 0.286 nan 8.380 nan 0.000 0.509 58 P HA -0.194 nan 4.420 nan 0.000 0.218 58 P C 0.790 177.949 177.300 -0.235 0.000 1.154 58 P CA 1.320 63.951 63.100 -0.781 0.000 0.872 58 P CB 0.342 31.766 31.700 -0.459 0.000 0.790 59 D N -0.289 120.009 120.400 -0.171 0.000 2.123 59 D HA -0.217 4.421 4.640 -0.003 0.000 0.196 59 D C 1.332 177.611 176.300 -0.035 0.000 0.992 59 D CA 1.733 55.708 54.000 -0.042 0.000 0.833 59 D CB -0.606 40.164 40.800 -0.049 0.000 0.954 59 D HN 0.232 nan 8.370 nan 0.000 0.455 60 D N -1.517 118.819 120.400 -0.106 0.000 2.339 60 D HA 0.067 4.705 4.640 -0.003 0.000 0.217 60 D C -0.514 175.788 176.300 0.003 0.000 1.050 60 D CA -0.198 53.773 54.000 -0.050 0.000 0.856 60 D CB 0.315 41.072 40.800 -0.072 0.000 0.922 60 D HN -0.087 nan 8.370 nan 0.000 0.518 61 S N -0.289 115.442 115.700 0.052 0.000 2.596 61 S HA 0.217 4.685 4.470 -0.003 0.000 0.318 61 S C 0.455 175.171 174.600 0.193 0.000 1.097 61 S CA -0.675 57.609 58.200 0.140 0.000 1.080 61 S CB 1.510 64.842 63.200 0.220 0.000 0.991 61 S HN 0.299 nan 8.310 nan 0.000 0.471 62 S N 1.254 117.043 115.700 0.149 0.000 2.894 62 S HA -0.048 4.420 4.470 -0.003 0.000 0.231 62 S C 1.042 175.739 174.600 0.162 0.000 0.971 62 S CA 0.571 58.857 58.200 0.144 0.000 1.005 62 S CB -0.880 62.378 63.200 0.096 0.000 0.799 62 S HN 0.786 nan 8.310 nan 0.000 0.527 63 T N -2.782 111.903 114.554 0.218 0.000 3.087 63 T HA 0.337 4.685 4.350 -0.003 0.000 0.283 63 T C -0.071 174.793 174.700 0.274 0.000 0.956 63 T CA -0.671 61.549 62.100 0.200 0.000 0.894 63 T CB -0.567 68.396 68.868 0.158 0.000 1.160 63 T HN 0.411 nan 8.240 nan 0.000 0.532 64 F N 2.352 122.436 119.950 0.222 0.000 2.444 64 F HA 0.581 5.106 4.527 -0.003 0.000 0.331 64 F C 0.094 176.039 175.800 0.240 0.000 1.167 64 F CA -0.299 57.880 58.000 0.298 0.000 1.262 64 F CB 0.759 40.005 39.000 0.410 0.000 1.196 64 F HN -0.035 nan 8.300 nan 0.000 0.583 65 E N 3.147 122.959 120.200 -0.646 0.000 2.278 65 E HA 0.528 4.875 4.350 -0.003 0.000 0.272 65 E C -1.197 174.896 176.600 -0.844 0.000 0.890 65 E CA -0.695 55.387 56.400 -0.530 0.000 0.770 65 E CB 1.792 31.392 29.700 -0.166 0.000 1.212 65 E HN 0.817 nan 8.360 nan 0.000 0.415 66 A N 2.468 124.878 122.820 -0.683 0.000 2.313 66 A HA 0.708 5.026 4.320 -0.003 0.000 0.261 66 A C 0.107 177.647 177.584 -0.073 0.000 1.090 66 A CA 0.189 52.026 52.037 -0.333 0.000 0.807 66 A CB 0.525 19.492 19.000 -0.054 0.000 1.055 66 A HN 0.645 nan 8.150 nan 0.000 0.492 67 T N -2.566 112.004 114.554 0.026 0.000 2.883 67 T HA 0.561 4.909 4.350 -0.003 0.000 0.296 67 T C 0.112 174.828 174.700 0.027 0.000 1.117 67 T CA 0.098 62.222 62.100 0.040 0.000 1.006 67 T CB 1.289 70.200 68.868 0.073 0.000 1.191 67 T HN 1.110 nan 8.240 nan 0.000 0.508 68 S N -0.133 115.576 115.700 0.015 0.000 2.561 68 S HA 0.273 4.741 4.470 -0.003 0.000 0.245 68 S C 0.102 174.699 174.600 -0.004 0.000 1.001 68 S CA -0.702 57.498 58.200 0.000 0.000 1.002 68 S CB -0.522 62.676 63.200 -0.004 0.000 0.805 68 S HN 0.725 nan 8.310 nan 0.000 0.458 69 Q N 2.360 122.160 119.800 -0.001 0.000 2.257 69 Q HA 0.330 4.668 4.340 -0.003 0.000 0.255 69 Q C -0.186 175.800 176.000 -0.024 0.000 0.920 69 Q CA -0.541 55.256 55.803 -0.009 0.000 0.927 69 Q CB 0.995 29.731 28.738 -0.003 0.000 1.229 69 Q HN 0.457 nan 8.270 nan 0.000 0.433 70 E N 2.204 122.386 120.200 -0.031 0.000 2.280 70 E HA 0.477 4.825 4.350 -0.003 0.000 0.261 70 E C -0.919 175.651 176.600 -0.051 0.000 1.088 70 E CA -0.961 55.413 56.400 -0.043 0.000 0.915 70 E CB 1.353 31.026 29.700 -0.045 0.000 1.141 70 E HN 0.365 nan 8.360 nan 0.000 0.433 71 L N 0.071 121.255 121.223 -0.065 0.000 2.457 71 L HA 0.361 4.699 4.340 -0.003 0.000 0.266 71 L C -0.984 175.827 176.870 -0.098 0.000 0.979 71 L CA -0.189 54.605 54.840 -0.076 0.000 0.857 71 L CB 1.879 43.889 42.059 -0.080 0.000 1.213 71 L HN 0.523 nan 8.230 nan 0.000 0.418 72 S N 5.692 121.337 115.700 -0.091 0.000 2.549 72 S HA 0.880 5.348 4.470 -0.003 0.000 0.297 72 S C -0.633 173.897 174.600 -0.117 0.000 1.115 72 S CA -0.518 57.619 58.200 -0.104 0.000 1.059 72 S CB 0.822 63.974 63.200 -0.079 0.000 1.046 72 S HN 0.575 nan 8.310 nan 0.000 0.506 73 I N 3.129 123.620 120.570 -0.132 0.000 2.627 73 I HA 0.235 4.403 4.170 -0.003 0.000 0.288 73 I C -0.720 175.327 176.117 -0.116 0.000 1.202 73 I CA -0.571 60.631 61.300 -0.162 0.000 1.050 73 I CB 2.470 40.370 38.000 -0.168 0.000 1.264 73 I HN 0.493 nan 8.210 nan 0.000 0.429 74 T N 4.486 118.946 114.554 -0.157 0.000 2.867 74 T HA 0.665 5.013 4.350 -0.003 0.000 0.282 74 T C -0.851 173.781 174.700 -0.114 0.000 1.000 74 T CA -0.315 61.752 62.100 -0.055 0.000 1.042 74 T CB 1.333 70.170 68.868 -0.052 0.000 0.973 74 T HN 0.284 nan 8.240 nan 0.000 0.465 75 Y N -0.516 119.787 120.300 0.006 0.000 2.965 75 Y HA 0.584 5.133 4.550 -0.003 0.000 0.310 75 Y C 1.571 177.462 175.900 -0.015 0.000 1.480 75 Y CA -0.964 57.148 58.100 0.020 0.000 1.094 75 Y CB 0.780 39.266 38.460 0.043 0.000 1.377 75 Y HN 0.664 nan 8.280 nan 0.000 0.514 76 G N -1.106 107.793 108.800 0.165 0.000 2.539 76 G HA2 -0.066 3.891 3.960 -0.003 0.000 0.215 76 G HA3 -0.066 3.891 3.960 -0.003 0.000 0.215 76 G C 1.061 175.937 174.900 -0.041 0.000 1.141 76 G CA 0.965 46.087 45.100 0.037 0.000 0.806 76 G HN 0.620 nan 8.290 nan 0.000 0.533 77 T N -1.944 112.534 114.554 -0.127 0.000 3.088 77 T HA 0.479 4.827 4.350 -0.003 0.000 0.259 77 T C 1.166 175.788 174.700 -0.129 0.000 1.122 77 T CA 0.870 62.765 62.100 -0.341 0.000 1.095 77 T CB 0.464 68.740 68.868 -0.988 0.000 0.930 77 T HN 0.974 nan 8.240 nan 0.000 0.508 78 G N -0.138 108.665 108.800 0.004 0.000 2.334 78 G HA2 0.388 4.346 3.960 -0.003 0.000 0.249 78 G HA3 0.388 4.346 3.960 -0.003 0.000 0.249 78 G C -1.319 173.647 174.900 0.109 0.000 1.327 78 G CA -0.365 44.769 45.100 0.057 0.000 0.979 78 G HN 0.344 nan 8.290 nan 0.000 0.471 79 S N -0.869 114.877 115.700 0.078 0.000 2.661 79 S HA 0.890 5.358 4.470 -0.003 0.000 0.285 79 S C -0.655 173.931 174.600 -0.024 0.000 1.138 79 S CA 0.127 58.364 58.200 0.062 0.000 0.855 79 S CB 1.730 64.938 63.200 0.013 0.000 1.136 79 S HN 1.682 nan 8.310 nan 0.000 0.484 80 M N -0.013 119.525 119.600 -0.104 0.000 2.603 80 M HA 0.759 5.237 4.480 -0.003 0.000 0.275 80 M C -1.003 175.154 176.300 -0.237 0.000 1.226 80 M CA -0.497 54.652 55.300 -0.252 0.000 0.870 80 M CB 1.114 33.358 32.600 -0.593 0.000 1.716 80 M HN 0.542 nan 8.290 nan 0.000 0.482 81 T N -1.173 113.252 114.554 -0.216 0.000 2.903 81 T HA 1.024 5.372 4.350 -0.003 0.000 0.299 81 T C -0.247 174.358 174.700 -0.159 0.000 1.093 81 T CA -0.030 61.971 62.100 -0.166 0.000 1.002 81 T CB 1.827 70.634 68.868 -0.102 0.000 1.127 81 T HN 1.615 nan 8.240 nan 0.000 0.488 82 G N 0.825 109.549 108.800 -0.128 0.000 2.664 82 G HA2 0.684 4.642 3.960 -0.003 0.000 0.303 82 G HA3 0.684 4.642 3.960 -0.003 0.000 0.303 82 G C -1.494 173.367 174.900 -0.065 0.000 1.243 82 G CA -0.602 44.446 45.100 -0.086 0.000 0.826 82 G HN 1.346 nan 8.290 nan 0.000 0.498 83 I N -1.653 118.888 120.570 -0.048 0.000 2.785 83 I HA 0.743 4.911 4.170 -0.003 0.000 0.302 83 I C -0.673 175.397 176.117 -0.078 0.000 1.069 83 I CA -1.175 60.101 61.300 -0.040 0.000 1.045 83 I CB 2.131 40.130 38.000 -0.002 0.000 1.236 83 I HN 0.386 nan 8.210 nan 0.000 0.429 84 L N 3.191 124.366 121.223 -0.080 0.000 2.454 84 L HA 0.901 5.239 4.340 -0.003 0.000 0.256 84 L C 0.570 177.367 176.870 -0.122 0.000 1.136 84 L CA -0.385 54.365 54.840 -0.151 0.000 0.804 84 L CB 1.354 43.340 42.059 -0.122 0.000 1.181 84 L HN 0.983 nan 8.230 nan 0.000 0.469 85 G N -0.682 107.989 108.800 -0.216 0.000 2.523 85 G HA2 0.453 4.411 3.960 -0.003 0.000 0.291 85 G HA3 0.453 4.411 3.960 -0.003 0.000 0.291 85 G C -2.376 172.521 174.900 -0.006 0.000 1.450 85 G CA -0.420 44.704 45.100 0.040 0.000 0.790 85 G HN 0.245 nan 8.290 nan 0.000 0.496 86 Y N 0.468 120.923 120.300 0.258 0.000 2.341 86 Y HA 0.667 5.215 4.550 -0.003 0.000 0.338 86 Y C -0.122 176.038 175.900 0.434 0.000 0.965 86 Y CA -0.326 57.951 58.100 0.295 0.000 1.108 86 Y CB 2.573 41.086 38.460 0.089 0.000 1.180 86 Y HN 0.566 nan 8.280 nan 0.000 0.458 87 D N 0.097 120.784 120.400 0.479 0.000 2.643 87 D HA 0.273 4.911 4.640 -0.003 0.000 0.283 87 D C -1.128 175.247 176.300 0.125 0.000 1.242 87 D CA -0.523 53.672 54.000 0.325 0.000 0.863 87 D CB 2.381 43.380 40.800 0.331 0.000 1.382 87 D HN 0.358 nan 8.370 nan 0.000 0.444 88 T N 0.571 115.176 114.554 0.085 0.000 2.851 88 T HA 0.428 4.776 4.350 -0.003 0.000 0.298 88 T C -0.115 174.557 174.700 -0.046 0.000 0.977 88 T CA -0.251 61.870 62.100 0.035 0.000 1.126 88 T CB 0.755 69.654 68.868 0.053 0.000 0.916 88 T HN 0.095 nan 8.240 nan 0.000 0.529 89 V N 4.544 124.424 119.914 -0.057 0.000 2.409 89 V HA 0.305 4.423 4.120 -0.003 0.000 0.291 89 V C -0.138 175.942 176.094 -0.024 0.000 1.020 89 V CA -0.887 61.355 62.300 -0.097 0.000 0.848 89 V CB 1.680 33.408 31.823 -0.158 0.000 0.990 89 V HN 0.816 nan 8.190 nan 0.000 0.430 90 Q N 2.978 122.773 119.800 -0.007 0.000 2.322 90 Q HA 0.607 4.945 4.340 -0.003 0.000 0.256 90 Q C -0.737 175.291 176.000 0.046 0.000 0.960 90 Q CA -0.076 55.742 55.803 0.024 0.000 0.934 90 Q CB 2.088 30.840 28.738 0.023 0.000 1.200 90 Q HN 0.562 nan 8.270 nan 0.000 0.435 91 V N 2.488 122.440 119.914 0.063 0.000 2.532 91 V HA 0.581 4.699 4.120 -0.003 0.000 0.294 91 V C 0.479 176.630 176.094 0.095 0.000 1.036 91 V CA 0.484 62.845 62.300 0.102 0.000 0.876 91 V CB 1.062 32.953 31.823 0.112 0.000 1.012 91 V HN 0.939 nan 8.190 nan 0.000 0.432 92 G N 4.475 113.325 108.800 0.083 0.000 2.168 92 G HA2 0.014 3.972 3.960 -0.003 0.000 0.257 92 G HA3 0.014 3.972 3.960 -0.003 0.000 0.257 92 G C 1.486 176.421 174.900 0.059 0.000 0.997 92 G CA 1.172 46.308 45.100 0.060 0.000 0.708 92 G HN 2.508 nan 8.290 nan 0.000 0.520 93 G N -1.476 107.358 108.800 0.056 0.000 2.307 93 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.210 93 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.210 93 G C 0.375 175.307 174.900 0.052 0.000 1.005 93 G CA 0.117 45.247 45.100 0.050 0.000 0.634 93 G HN 1.259 nan 8.290 nan 0.000 0.496 94 I N 2.083 122.690 120.570 0.061 0.000 2.365 94 I HA 0.477 4.645 4.170 -0.003 0.000 0.291 94 I C 0.390 176.536 176.117 0.049 0.000 1.004 94 I CA -0.368 60.967 61.300 0.058 0.000 1.311 94 I CB 1.840 39.883 38.000 0.071 0.000 1.401 94 I HN 0.048 nan 8.210 nan 0.000 0.491 95 S N 4.122 119.846 115.700 0.041 0.000 2.473 95 S HA 0.065 4.533 4.470 -0.003 0.000 0.312 95 S C -0.214 174.407 174.600 0.035 0.000 1.087 95 S CA -0.482 57.739 58.200 0.035 0.000 1.077 95 S CB -0.268 62.952 63.200 0.033 0.000 1.065 95 S HN 0.526 nan 8.310 nan 0.000 0.510 96 D N 4.000 124.420 120.400 0.034 0.000 2.367 96 D HA 0.070 4.708 4.640 -0.003 0.000 0.255 96 D C 0.422 176.746 176.300 0.040 0.000 1.300 96 D CA -0.039 53.982 54.000 0.035 0.000 0.959 96 D CB 0.261 41.080 40.800 0.031 0.000 1.064 96 D HN 0.401 nan 8.370 nan 0.000 0.509 97 T N 2.178 116.760 114.554 0.046 0.000 2.926 97 T HA 0.067 4.415 4.350 -0.003 0.000 0.307 97 T C 0.610 175.367 174.700 0.094 0.000 1.059 97 T CA -0.776 61.361 62.100 0.061 0.000 1.122 97 T CB 0.191 69.088 68.868 0.048 0.000 0.972 97 T HN 0.608 nan 8.240 nan 0.000 0.545 98 N N -0.039 118.740 118.700 0.131 0.000 2.691 98 N HA -0.248 4.489 4.740 -0.003 0.000 0.277 98 N C -0.586 175.107 175.510 0.305 0.000 1.029 98 N CA 0.162 53.354 53.050 0.238 0.000 0.798 98 N CB -0.622 37.976 38.487 0.185 0.000 0.922 98 N HN 0.790 nan 8.380 nan 0.000 0.562 99 Q N 1.265 121.188 119.800 0.206 0.000 2.241 99 Q HA 0.577 4.915 4.340 -0.003 0.000 0.254 99 Q C -0.372 175.674 176.000 0.077 0.000 0.917 99 Q CA -0.775 55.103 55.803 0.125 0.000 0.919 99 Q CB 1.225 29.990 28.738 0.044 0.000 1.237 99 Q HN 0.571 nan 8.270 nan 0.000 0.434 100 I N 5.408 125.900 120.570 -0.131 0.000 2.428 100 I HA 0.513 4.681 4.170 -0.003 0.000 0.289 100 I C -1.135 175.002 176.117 0.033 0.000 1.019 100 I CA -0.550 60.533 61.300 -0.362 0.000 1.351 100 I CB 0.237 37.852 38.000 -0.643 0.000 1.412 100 I HN 0.733 nan 8.210 nan 0.000 0.513 101 F N 5.449 125.299 119.950 -0.165 0.000 2.686 101 F HA 0.788 5.312 4.527 -0.004 0.000 0.311 101 F C -0.567 175.223 175.800 -0.017 0.000 1.128 101 F CA -1.173 56.779 58.000 -0.080 0.000 0.946 101 F CB 0.585 39.515 39.000 -0.117 0.000 1.336 101 F HN 0.437 nan 8.300 nan 0.000 0.457 102 G N 1.698 110.413 108.800 -0.142 0.000 2.356 102 G HA2 0.579 4.537 3.960 -0.003 0.000 0.298 102 G HA3 0.579 4.537 3.960 -0.003 0.000 0.298 102 G C -1.831 172.965 174.900 -0.173 0.000 1.145 102 G CA -0.754 44.245 45.100 -0.167 0.000 0.850 102 G HN 0.611 nan 8.290 nan 0.000 0.487 103 L N 2.378 123.486 121.223 -0.193 0.000 2.276 103 L HA 0.346 4.684 4.340 -0.003 0.000 0.286 103 L C 0.962 177.858 176.870 0.044 0.000 1.024 103 L CA -0.431 54.398 54.840 -0.019 0.000 0.826 103 L CB 1.475 43.548 42.059 0.023 0.000 1.211 103 L HN 0.620 nan 8.230 nan 0.000 0.422 104 S N 1.646 117.388 115.700 0.071 0.000 2.585 104 S HA 0.315 4.783 4.470 -0.003 0.000 0.273 104 S C 0.557 175.185 174.600 0.047 0.000 1.339 104 S CA -0.274 57.929 58.200 0.004 0.000 1.028 104 S CB 1.314 64.487 63.200 -0.045 0.000 0.906 104 S HN 0.711 nan 8.310 nan 0.000 0.528 105 E N 0.708 120.910 120.200 0.003 0.000 2.288 105 E HA 0.132 4.480 4.350 -0.003 0.000 0.200 105 E C 0.251 176.851 176.600 0.001 0.000 0.880 105 E CA 0.639 57.058 56.400 0.031 0.000 0.971 105 E CB 0.584 30.288 29.700 0.006 0.000 0.954 105 E HN 0.882 nan 8.360 nan 0.000 0.489 106 T N -0.802 113.726 114.554 -0.044 0.000 2.906 106 T HA 0.544 4.892 4.350 -0.003 0.000 0.295 106 T C -0.855 173.798 174.700 -0.078 0.000 1.061 106 T CA -0.885 61.190 62.100 -0.041 0.000 1.000 106 T CB 2.145 70.990 68.868 -0.038 0.000 1.103 106 T HN -0.097 nan 8.240 nan 0.000 0.486 107 E N 2.147 122.318 120.200 -0.048 0.000 2.768 107 E HA 0.307 4.655 4.350 -0.003 0.000 0.290 107 E C -2.776 173.822 176.600 -0.003 0.000 1.100 107 E CA -1.508 54.862 56.400 -0.049 0.000 0.768 107 E CB 1.577 31.266 29.700 -0.019 0.000 1.501 107 E HN 0.481 nan 8.360 nan 0.000 0.384 108 P HA 0.168 nan 4.420 nan 0.000 0.288 108 P C 0.149 177.475 177.300 0.044 0.000 1.291 108 P CA 0.013 63.119 63.100 0.010 0.000 0.766 108 P CB 0.403 32.106 31.700 0.005 0.000 1.242 109 G N -0.364 108.464 108.800 0.047 0.000 3.295 109 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.627 109 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.627 109 G C 0.762 175.741 174.900 0.132 0.000 0.847 109 G CA 0.128 45.283 45.100 0.092 0.000 0.907 109 G HN 0.554 nan 8.290 nan 0.000 0.502 110 S N 2.284 118.061 115.700 0.129 0.000 2.507 110 S HA -0.078 4.390 4.470 -0.003 0.000 0.235 110 S C 1.888 176.634 174.600 0.243 0.000 0.988 110 S CA 1.421 59.693 58.200 0.121 0.000 0.944 110 S CB -0.181 63.096 63.200 0.128 0.000 0.762 110 S HN 1.254 nan 8.310 nan 0.000 0.526 111 F N 2.251 122.313 119.950 0.187 0.000 2.043 111 F HA -0.161 4.364 4.527 -0.005 0.000 0.297 111 F C 1.784 177.667 175.800 0.137 0.000 1.118 111 F CA 1.483 59.599 58.000 0.194 0.000 1.202 111 F CB -0.438 38.645 39.000 0.138 0.000 0.965 111 F HN 0.205 nan 8.300 nan 0.000 0.482 112 L N -0.607 120.723 121.223 0.178 0.000 2.456 112 L HA -0.172 4.166 4.340 -0.003 0.000 0.224 112 L C 1.891 178.722 176.870 -0.064 0.000 1.148 112 L CA 1.341 56.177 54.840 -0.007 0.000 0.825 112 L CB -1.590 40.541 42.059 0.119 0.000 0.937 112 L HN 0.413 nan 8.230 nan 0.000 0.450 113 Y N -1.926 118.268 120.300 -0.177 0.000 2.206 113 Y HA -0.257 4.291 4.550 -0.004 0.000 0.292 113 Y C 2.104 177.811 175.900 -0.322 0.000 1.123 113 Y CA 1.410 59.358 58.100 -0.253 0.000 1.142 113 Y CB -0.018 38.172 38.460 -0.449 0.000 1.006 113 Y HN 0.132 nan 8.280 nan 0.000 0.518 114 Y N 0.354 120.602 120.300 -0.087 0.000 2.457 114 Y HA 0.211 4.761 4.550 -0.000 0.000 0.292 114 Y C 1.450 177.154 175.900 -0.326 0.000 1.125 114 Y CA 0.055 58.030 58.100 -0.208 0.000 1.254 114 Y CB -0.819 37.568 38.460 -0.122 0.000 1.012 114 Y HN 0.075 nan 8.280 nan 0.000 0.555 115 A N 2.928 125.525 122.820 -0.373 0.000 2.515 115 A HA 0.087 4.405 4.320 -0.003 0.000 0.263 115 A C -1.234 176.001 177.584 -0.583 0.000 1.096 115 A CA -1.014 50.684 52.037 -0.564 0.000 0.769 115 A CB -0.164 18.284 19.000 -0.920 0.000 1.040 115 A HN 0.160 nan 8.150 nan 0.000 0.505 116 P HA -0.082 nan 4.420 nan 0.000 0.234 116 P C -0.036 176.845 177.300 -0.698 0.000 1.162 116 P CA 0.879 63.626 63.100 -0.587 0.000 0.759 116 P CB -0.400 30.749 31.700 -0.918 0.000 0.813 117 F N -1.752 117.803 119.950 -0.659 0.000 2.497 117 F HA 0.556 5.080 4.527 -0.005 0.000 0.331 117 F C 1.039 176.563 175.800 -0.461 0.000 1.060 117 F CA -1.452 56.166 58.000 -0.637 0.000 0.989 117 F CB 0.005 38.660 39.000 -0.575 0.000 1.245 117 F HN -0.431 nan 8.300 nan 0.000 0.486 118 D N 0.271 120.466 120.400 -0.341 0.000 2.144 118 D HA 0.239 4.877 4.640 -0.003 0.000 0.207 118 D C 0.913 176.987 176.300 -0.377 0.000 0.970 118 D CA 1.424 55.228 54.000 -0.327 0.000 0.853 118 D CB -0.049 40.778 40.800 0.045 0.000 1.007 118 D HN 0.754 nan 8.370 nan 0.000 0.469 119 G N -0.622 107.991 108.800 -0.312 0.000 3.021 119 G HA2 0.683 4.640 3.960 -0.003 0.000 0.290 119 G HA3 0.683 4.640 3.960 -0.003 0.000 0.290 119 G C -1.310 173.212 174.900 -0.629 0.000 1.291 119 G CA -0.509 44.139 45.100 -0.753 0.000 0.834 119 G HN 0.034 nan 8.290 nan 0.000 0.564 120 I N 0.103 120.100 120.570 -0.956 0.000 2.722 120 I HA 0.442 4.610 4.170 -0.003 0.000 0.295 120 I C -1.452 174.340 176.117 -0.541 0.000 1.161 120 I CA -0.577 60.316 61.300 -0.678 0.000 1.032 120 I CB 2.654 40.252 38.000 -0.670 0.000 1.244 120 I HN 0.280 nan 8.210 nan 0.000 0.421 121 L N 4.741 125.681 121.223 -0.471 0.000 2.372 121 L HA 0.701 5.039 4.340 -0.003 0.000 0.273 121 L C -0.128 176.572 176.870 -0.284 0.000 0.989 121 L CA -0.231 54.342 54.840 -0.446 0.000 0.841 121 L CB 1.527 43.117 42.059 -0.783 0.000 1.225 121 L HN 0.726 nan 8.230 nan 0.000 0.414 122 G N 4.270 112.989 108.800 -0.135 0.000 2.367 122 G HA2 0.514 4.472 3.960 -0.003 0.000 0.314 122 G HA3 0.514 4.472 3.960 -0.003 0.000 0.314 122 G C -0.102 174.764 174.900 -0.057 0.000 1.130 122 G CA -0.439 44.633 45.100 -0.047 0.000 0.864 122 G HN 0.673 nan 8.290 nan 0.000 0.486 123 L N 1.482 122.684 121.223 -0.036 0.000 3.066 123 L HA 0.371 4.709 4.340 -0.003 0.000 0.265 123 L C 1.311 178.311 176.870 0.216 0.000 1.232 123 L CA -0.170 54.638 54.840 -0.053 0.000 1.031 123 L CB 0.176 42.062 42.059 -0.289 0.000 1.379 123 L HN 0.611 nan 8.230 nan 0.000 0.563 124 A N -1.246 121.663 122.820 0.148 0.000 2.580 124 A HA 0.602 4.920 4.320 -0.003 0.000 0.275 124 A C -0.885 176.647 177.584 -0.087 0.000 1.321 124 A CA -0.349 51.728 52.037 0.066 0.000 0.924 124 A CB 0.173 19.248 19.000 0.124 0.000 1.512 124 A HN 0.099 nan 8.150 nan 0.000 0.492 125 Y N 0.215 120.404 120.300 -0.184 0.000 2.397 125 Y HA 0.223 4.770 4.550 -0.004 0.000 0.335 125 Y C -1.099 174.757 175.900 -0.072 0.000 1.213 125 Y CA -1.246 56.774 58.100 -0.133 0.000 1.391 125 Y CB 0.339 38.673 38.460 -0.209 0.000 1.293 125 Y HN 0.462 nan 8.280 nan 0.000 0.557 126 P HA -0.204 nan 4.420 nan 0.000 0.222 126 P C 1.037 178.357 177.300 0.033 0.000 1.142 126 P CA 1.830 64.971 63.100 0.069 0.000 0.788 126 P CB -0.014 31.735 31.700 0.082 0.000 0.767 127 S N 1.326 117.042 115.700 0.027 0.000 2.370 127 S HA -0.164 4.304 4.470 -0.003 0.000 0.226 127 S C 1.962 176.518 174.600 -0.072 0.000 1.033 127 S CA 1.482 59.661 58.200 -0.035 0.000 1.011 127 S CB -1.583 61.574 63.200 -0.073 0.000 0.852 127 S HN 0.365 nan 8.310 nan 0.000 0.457 128 I N -0.186 120.324 120.570 -0.100 0.000 3.735 128 I HA 0.263 4.431 4.170 -0.003 0.000 0.310 128 I C 0.639 176.700 176.117 -0.094 0.000 1.270 128 I CA -0.216 60.994 61.300 -0.150 0.000 1.207 128 I CB -0.190 37.631 38.000 -0.297 0.000 1.013 128 I HN 0.069 nan 8.210 nan 0.000 0.452 129 S N 2.359 118.031 115.700 -0.047 0.000 2.439 129 S HA 0.627 5.095 4.470 -0.003 0.000 0.282 129 S C 0.591 175.173 174.600 -0.031 0.000 1.170 129 S CA -0.541 57.646 58.200 -0.022 0.000 1.054 129 S CB 0.382 63.586 63.200 0.008 0.000 0.956 129 S HN 0.492 nan 8.310 nan 0.000 0.490 130 A N 4.295 127.090 122.820 -0.041 0.000 2.531 130 A HA 0.450 4.768 4.320 -0.003 0.000 0.236 130 A C 1.266 178.832 177.584 -0.029 0.000 1.062 130 A CA 0.480 52.488 52.037 -0.048 0.000 0.760 130 A CB -0.435 18.526 19.000 -0.065 0.000 0.995 130 A HN 1.749 nan 8.150 nan 0.000 0.501 131 S N 0.250 115.931 115.700 -0.031 0.000 3.146 131 S HA -0.190 4.278 4.470 -0.003 0.000 0.285 131 S C 1.517 176.111 174.600 -0.010 0.000 1.293 131 S CA 1.711 59.898 58.200 -0.022 0.000 1.137 131 S CB -1.970 61.215 63.200 -0.025 0.000 1.357 131 S HN 2.804 nan 8.310 nan 0.000 0.678 132 G N 0.557 109.352 108.800 -0.008 0.000 2.225 132 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.267 132 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.267 132 G C 0.156 175.064 174.900 0.014 0.000 1.024 132 G CA 0.462 45.565 45.100 0.005 0.000 0.784 132 G HN 1.985 nan 8.290 nan 0.000 0.507 133 A N 0.363 123.187 122.820 0.008 0.000 2.488 133 A HA 0.594 4.912 4.320 -0.003 0.000 0.249 133 A C 1.046 178.645 177.584 0.025 0.000 1.083 133 A CA 0.909 52.949 52.037 0.006 0.000 0.768 133 A CB 0.227 19.224 19.000 -0.004 0.000 1.017 133 A HN 1.008 nan 8.150 nan 0.000 0.496 134 T N 5.875 120.449 114.554 0.034 0.000 2.793 134 T HA 0.300 4.648 4.350 -0.003 0.000 0.289 134 T C -2.183 172.550 174.700 0.054 0.000 0.956 134 T CA -0.229 61.905 62.100 0.056 0.000 1.177 134 T CB -0.075 68.838 68.868 0.075 0.000 0.897 134 T HN 0.584 nan 8.240 nan 0.000 0.533 135 P HA 0.172 nan 4.420 nan 0.000 0.280 135 P C 1.274 178.619 177.300 0.075 0.000 1.244 135 P CA -0.423 62.714 63.100 0.061 0.000 0.784 135 P CB 1.025 32.764 31.700 0.066 0.000 0.913 136 V N 3.877 123.822 119.914 0.051 0.000 2.243 136 V HA -0.336 3.782 4.120 -0.003 0.000 0.258 136 V C 2.092 178.242 176.094 0.093 0.000 1.073 136 V CA 2.582 64.914 62.300 0.053 0.000 1.069 136 V CB -1.496 30.337 31.823 0.016 0.000 0.681 136 V HN 0.577 nan 8.190 nan 0.000 0.457 137 F N 0.763 120.697 119.950 -0.026 0.000 2.043 137 F HA -0.299 4.226 4.527 -0.003 0.000 0.297 137 F C 2.231 178.100 175.800 0.116 0.000 1.121 137 F CA 2.447 60.453 58.000 0.010 0.000 1.199 137 F CB -0.408 38.553 39.000 -0.065 0.000 0.968 137 F HN 0.270 nan 8.300 nan 0.000 0.478 138 D N -0.253 120.228 120.400 0.136 0.000 2.172 138 D HA -0.251 4.387 4.640 -0.003 0.000 0.196 138 D C 1.819 178.161 176.300 0.071 0.000 0.999 138 D CA 1.596 55.663 54.000 0.111 0.000 0.856 138 D CB -0.288 40.595 40.800 0.139 0.000 0.934 138 D HN 0.218 nan 8.370 nan 0.000 0.453 139 N N -0.621 118.109 118.700 0.050 0.000 2.354 139 N HA 0.015 4.753 4.740 -0.003 0.000 0.179 139 N C 1.522 177.039 175.510 0.011 0.000 1.021 139 N CA 0.390 53.467 53.050 0.045 0.000 0.887 139 N CB 0.059 38.582 38.487 0.061 0.000 0.974 139 N HN 0.164 nan 8.380 nan 0.000 0.437 140 L N -1.052 120.150 121.223 -0.036 0.000 2.027 140 L HA -0.119 4.219 4.340 -0.003 0.000 0.206 140 L C 2.289 179.142 176.870 -0.030 0.000 1.074 140 L CA 0.980 55.789 54.840 -0.053 0.000 0.745 140 L CB -0.510 41.489 42.059 -0.099 0.000 0.898 140 L HN 0.377 nan 8.230 nan 0.000 0.433 141 W N 1.604 122.702 121.300 -0.336 0.000 2.358 141 W HA -0.235 4.423 4.660 -0.003 0.000 0.303 141 W C 1.870 178.328 176.519 -0.102 0.000 1.208 141 W CA 1.422 58.626 57.345 -0.235 0.000 1.274 141 W CB -0.001 29.307 29.460 -0.253 0.000 1.138 141 W HN 0.266 nan 8.180 nan 0.000 0.515 142 D N -0.162 120.218 120.400 -0.033 0.000 2.309 142 D HA -0.174 4.464 4.640 -0.003 0.000 0.212 142 D C 1.762 177.983 176.300 -0.131 0.000 0.968 142 D CA 1.335 55.273 54.000 -0.103 0.000 0.882 142 D CB -0.336 40.465 40.800 0.001 0.000 0.918 142 D HN 0.462 nan 8.370 nan 0.000 0.503 143 Q N -1.046 118.692 119.800 -0.104 0.000 2.319 143 Q HA 0.258 4.596 4.340 -0.003 0.000 0.209 143 Q C 1.058 176.993 176.000 -0.109 0.000 0.884 143 Q CA 0.341 56.094 55.803 -0.083 0.000 0.938 143 Q CB 1.127 29.847 28.738 -0.030 0.000 1.098 143 Q HN 0.197 nan 8.270 nan 0.000 0.517 144 G N 1.572 110.267 108.800 -0.176 0.000 2.179 144 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.257 144 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.257 144 G C 0.604 175.481 174.900 -0.040 0.000 1.010 144 G CA 0.324 45.319 45.100 -0.176 0.000 0.736 144 G HN 0.365 nan 8.290 nan 0.000 0.513 145 L N -0.708 120.513 121.223 -0.003 0.000 2.551 145 L HA 0.220 4.558 4.340 -0.003 0.000 0.228 145 L C 1.379 178.300 176.870 0.084 0.000 1.153 145 L CA 0.977 55.838 54.840 0.035 0.000 0.851 145 L CB -0.391 41.687 42.059 0.032 0.000 0.959 145 L HN 0.479 nan 8.230 nan 0.000 0.451 146 V N -5.775 114.221 119.914 0.137 0.000 2.962 146 V HA 0.455 4.573 4.120 -0.003 0.000 0.313 146 V C 0.726 176.995 176.094 0.291 0.000 1.099 146 V CA -0.330 62.098 62.300 0.213 0.000 0.971 146 V CB 1.776 33.748 31.823 0.247 0.000 1.028 146 V HN 0.050 nan 8.190 nan 0.000 0.430 147 S N 1.472 117.334 115.700 0.270 0.000 2.439 147 S HA 0.194 4.662 4.470 -0.003 0.000 0.224 147 S C 0.592 175.422 174.600 0.383 0.000 1.029 147 S CA 0.233 58.598 58.200 0.275 0.000 0.946 147 S CB -0.207 63.099 63.200 0.175 0.000 0.797 147 S HN 0.841 nan 8.310 nan 0.000 0.504 148 Q N 0.863 120.848 119.800 0.309 0.000 2.353 148 Q HA 0.354 4.691 4.340 -0.003 0.000 0.268 148 Q C -1.595 174.423 176.000 0.031 0.000 1.045 148 Q CA -0.484 55.424 55.803 0.176 0.000 0.811 148 Q CB 1.715 30.544 28.738 0.152 0.000 1.305 148 Q HN 0.007 nan 8.270 nan 0.000 0.447 149 D N 3.265 123.431 120.400 -0.390 0.000 2.934 149 D HA 0.221 4.859 4.640 -0.003 0.000 0.237 149 D C -1.349 174.974 176.300 0.038 0.000 1.158 149 D CA 0.039 53.679 54.000 -0.599 0.000 0.971 149 D CB -0.520 39.496 40.800 -1.307 0.000 1.123 149 D HN 0.301 nan 8.370 nan 0.000 0.467 150 L N -1.266 120.115 121.223 0.262 0.000 2.540 150 L HA 0.745 5.083 4.340 -0.003 0.000 0.256 150 L C -1.164 175.746 176.870 0.067 0.000 1.001 150 L CA -1.444 53.423 54.840 0.046 0.000 0.843 150 L CB 1.143 43.217 42.059 0.025 0.000 1.436 150 L HN -0.125 nan 8.230 nan 0.000 0.410 151 F N -1.117 118.688 119.950 -0.241 0.000 2.588 151 F HA 0.960 5.485 4.527 -0.004 0.000 0.310 151 F C -0.327 175.402 175.800 -0.118 0.000 1.082 151 F CA -0.792 57.092 58.000 -0.192 0.000 0.929 151 F CB 1.763 40.510 39.000 -0.421 0.000 1.254 151 F HN 0.720 nan 8.300 nan 0.000 0.455 152 S N 1.252 116.985 115.700 0.054 0.000 2.532 152 S HA 0.855 5.323 4.470 -0.003 0.000 0.301 152 S C -1.332 173.202 174.600 -0.112 0.000 1.083 152 S CA -0.787 57.308 58.200 -0.175 0.000 1.025 152 S CB 1.805 64.864 63.200 -0.236 0.000 1.056 152 S HN 0.739 nan 8.310 nan 0.000 0.494 153 V N 2.932 122.684 119.914 -0.270 0.000 2.459 153 V HA 0.473 4.591 4.120 -0.003 0.000 0.295 153 V C -1.306 174.713 176.094 -0.125 0.000 1.029 153 V CA -0.700 61.529 62.300 -0.119 0.000 0.874 153 V CB 1.379 33.203 31.823 0.002 0.000 0.985 153 V HN 0.940 nan 8.190 nan 0.000 0.438 154 Y N 5.414 125.643 120.300 -0.119 0.000 2.364 154 Y HA 0.752 5.300 4.550 -0.003 0.000 0.340 154 Y C -1.150 174.597 175.900 -0.255 0.000 0.975 154 Y CA -0.893 57.107 58.100 -0.167 0.000 1.089 154 Y CB 1.711 39.940 38.460 -0.385 0.000 1.192 154 Y HN 0.524 nan 8.280 nan 0.000 0.454 155 L N 6.041 126.505 121.223 -1.266 0.000 2.406 155 L HA 0.396 4.734 4.340 -0.003 0.000 0.270 155 L C -0.505 175.789 176.870 -0.960 0.000 0.982 155 L CA -0.390 53.861 54.840 -0.981 0.000 0.843 155 L CB 1.839 43.416 42.059 -0.804 0.000 1.225 155 L HN 0.759 nan 8.230 nan 0.000 0.412 156 S N 1.513 116.877 115.700 -0.560 0.000 2.585 156 S HA 0.656 5.124 4.470 -0.003 0.000 0.273 156 S C 0.285 174.852 174.600 -0.054 0.000 1.339 156 S CA -0.665 57.400 58.200 -0.225 0.000 1.028 156 S CB 1.122 64.326 63.200 0.006 0.000 0.906 156 S HN 0.522 nan 8.310 nan 0.000 0.528 157 S N 1.041 116.723 115.700 -0.032 0.000 2.690 157 S HA 0.508 4.976 4.470 -0.003 0.000 0.291 157 S C 0.306 174.908 174.600 0.004 0.000 1.138 157 S CA -0.862 57.334 58.200 -0.007 0.000 1.013 157 S CB 0.558 63.742 63.200 -0.027 0.000 1.053 157 S HN 0.907 nan 8.310 nan 0.000 0.539 158 N N 0.545 119.241 118.700 -0.006 0.000 2.800 158 N HA -0.171 4.567 4.740 -0.003 0.000 0.250 158 N C -1.377 174.119 175.510 -0.024 0.000 1.078 158 N CA 0.799 53.840 53.050 -0.016 0.000 0.804 158 N CB -1.367 37.113 38.487 -0.011 0.000 1.135 158 N HN 0.844 nan 8.380 nan 0.000 0.565 159 D N -0.346 120.034 120.400 -0.033 0.000 3.187 159 D HA -0.137 4.501 4.640 -0.003 0.000 0.244 159 D C -1.293 174.995 176.300 -0.021 0.000 1.114 159 D CA 1.202 55.174 54.000 -0.048 0.000 0.920 159 D CB -0.235 40.522 40.800 -0.072 0.000 0.970 159 D HN 0.332 nan 8.370 nan 0.000 0.418 160 D N -0.240 120.161 120.400 0.001 0.000 2.527 160 D HA 0.421 5.059 4.640 -0.003 0.000 0.233 160 D C 0.250 176.566 176.300 0.027 0.000 1.063 160 D CA -0.619 53.391 54.000 0.017 0.000 0.880 160 D CB 1.400 42.221 40.800 0.034 0.000 1.457 160 D HN 0.142 nan 8.370 nan 0.000 0.475 161 S N -0.788 114.929 115.700 0.027 0.000 2.596 161 S HA 0.550 5.018 4.470 -0.003 0.000 0.260 161 S C 1.199 175.840 174.600 0.068 0.000 1.336 161 S CA 0.266 58.486 58.200 0.033 0.000 0.993 161 S CB 1.342 64.558 63.200 0.028 0.000 0.923 161 S HN 0.848 nan 8.310 nan 0.000 0.567 162 G N -0.182 108.666 108.800 0.080 0.000 2.617 162 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.197 162 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.197 162 G C 0.117 175.134 174.900 0.195 0.000 1.017 162 G CA -0.191 44.993 45.100 0.141 0.000 0.713 162 G HN 0.972 nan 8.290 nan 0.000 0.481 163 S N 0.470 116.239 115.700 0.115 0.000 2.561 163 S HA 0.424 4.892 4.470 -0.003 0.000 0.294 163 S C 0.407 175.023 174.600 0.025 0.000 1.294 163 S CA 0.709 58.910 58.200 0.002 0.000 1.055 163 S CB 1.376 64.509 63.200 -0.111 0.000 0.819 163 S HN 1.769 nan 8.310 nan 0.000 0.503 164 V N -0.305 119.625 119.914 0.027 0.000 3.178 164 V HA 0.749 4.867 4.120 -0.003 0.000 0.302 164 V C -0.949 175.129 176.094 -0.028 0.000 1.262 164 V CA -1.084 61.221 62.300 0.008 0.000 1.030 164 V CB 1.928 33.833 31.823 0.136 0.000 1.074 164 V HN 0.514 nan 8.190 nan 0.000 0.438 165 V N 3.741 123.595 119.914 -0.099 0.000 2.378 165 V HA 0.452 4.570 4.120 -0.003 0.000 0.288 165 V C -0.410 175.705 176.094 0.035 0.000 1.016 165 V CA -0.531 61.734 62.300 -0.059 0.000 0.840 165 V CB 1.365 33.082 31.823 -0.177 0.000 0.994 165 V HN 0.729 nan 8.190 nan 0.000 0.431 166 L N 5.827 127.128 121.223 0.129 0.000 2.283 166 L HA 0.350 4.688 4.340 -0.003 0.000 0.287 166 L C -0.165 176.820 176.870 0.192 0.000 1.073 166 L CA -0.338 54.603 54.840 0.168 0.000 0.822 166 L CB 0.802 42.995 42.059 0.224 0.000 1.186 166 L HN 0.432 nan 8.230 nan 0.000 0.436 167 L N 3.752 125.088 121.223 0.188 0.000 2.295 167 L HA 0.418 4.756 4.340 -0.003 0.000 0.288 167 L C 1.030 178.092 176.870 0.319 0.000 1.079 167 L CA 0.306 55.310 54.840 0.272 0.000 0.830 167 L CB 0.492 42.687 42.059 0.227 0.000 1.200 167 L HN 0.881 nan 8.230 nan 0.000 0.438 168 G N 2.374 111.417 108.800 0.405 0.000 2.204 168 G HA2 0.084 4.042 3.960 -0.003 0.000 0.244 168 G HA3 0.084 4.042 3.960 -0.003 0.000 0.244 168 G C 0.279 175.326 174.900 0.245 0.000 1.062 168 G CA 0.008 45.322 45.100 0.356 0.000 0.798 168 G HN 1.200 nan 8.290 nan 0.000 0.496 169 G N -1.359 107.574 108.800 0.221 0.000 2.466 169 G HA2 0.638 4.596 3.960 -0.003 0.000 0.291 169 G HA3 0.638 4.596 3.960 -0.003 0.000 0.291 169 G C -1.234 173.791 174.900 0.208 0.000 1.460 169 G CA -0.561 44.652 45.100 0.189 0.000 0.791 169 G HN 0.797 nan 8.290 nan 0.000 0.505 170 I N 0.537 121.241 120.570 0.224 0.000 2.545 170 I HA 0.350 4.518 4.170 -0.003 0.000 0.292 170 I C -1.266 175.020 176.117 0.283 0.000 1.040 170 I CA -0.775 60.716 61.300 0.319 0.000 1.068 170 I CB 2.557 40.766 38.000 0.349 0.000 1.251 170 I HN 0.364 nan 8.210 nan 0.000 0.424 171 D N 3.824 124.415 120.400 0.318 0.000 2.473 171 D HA 0.211 4.849 4.640 -0.003 0.000 0.226 171 D C 0.857 177.140 176.300 -0.027 0.000 1.089 171 D CA -0.122 53.918 54.000 0.068 0.000 0.883 171 D CB 1.312 42.094 40.800 -0.030 0.000 1.029 171 D HN 0.478 nan 8.370 nan 0.000 0.517 172 S N 1.509 117.186 115.700 -0.037 0.000 2.407 172 S HA -0.232 4.236 4.470 -0.003 0.000 0.235 172 S C 1.885 176.100 174.600 -0.642 0.000 1.036 172 S CA 1.604 59.639 58.200 -0.275 0.000 1.013 172 S CB -0.133 62.961 63.200 -0.175 0.000 0.820 172 S HN 0.638 nan 8.310 nan 0.000 0.476 173 S N -0.127 115.303 115.700 -0.451 0.000 2.555 173 S HA 0.034 4.502 4.470 -0.003 0.000 0.230 173 S C 1.098 175.462 174.600 -0.393 0.000 0.978 173 S CA 0.270 58.207 58.200 -0.439 0.000 0.934 173 S CB -0.507 62.474 63.200 -0.366 0.000 0.766 173 S HN 0.461 nan 8.310 nan 0.000 0.533 174 Y N 2.235 122.255 120.300 -0.466 0.000 2.529 174 Y HA 0.253 4.802 4.550 -0.002 0.000 0.290 174 Y C 0.332 176.062 175.900 -0.283 0.000 1.177 174 Y CA -1.657 56.149 58.100 -0.491 0.000 1.305 174 Y CB -0.727 37.270 38.460 -0.771 0.000 1.047 174 Y HN 0.572 nan 8.280 nan 0.000 0.522 175 Y N -4.256 115.920 120.300 -0.207 0.000 2.562 175 Y HA 0.649 5.196 4.550 -0.004 0.000 0.345 175 Y C -0.481 175.379 175.900 -0.066 0.000 1.045 175 Y CA -1.955 56.079 58.100 -0.111 0.000 1.028 175 Y CB 0.623 39.039 38.460 -0.074 0.000 1.297 175 Y HN -0.367 nan 8.280 nan 0.000 0.463 176 T N 2.967 117.592 114.554 0.119 0.000 2.845 176 T HA 0.579 4.927 4.350 -0.003 0.000 0.288 176 T C 0.559 175.340 174.700 0.135 0.000 0.980 176 T CA 0.882 63.008 62.100 0.044 0.000 1.071 176 T CB 0.635 69.517 68.868 0.023 0.000 0.941 176 T HN 1.498 nan 8.240 nan 0.000 0.487 177 G N 3.643 112.489 108.800 0.075 0.000 2.496 177 G HA2 -0.166 3.791 3.960 -0.003 0.000 0.243 177 G HA3 -0.166 3.791 3.960 -0.003 0.000 0.243 177 G C -0.286 174.734 174.900 0.200 0.000 1.176 177 G CA -0.194 44.974 45.100 0.114 0.000 0.940 177 G HN 0.902 nan 8.290 nan 0.000 0.573 178 S N -0.402 115.438 115.700 0.233 0.000 2.600 178 S HA 0.751 5.219 4.470 -0.003 0.000 0.300 178 S C 0.256 174.993 174.600 0.228 0.000 1.087 178 S CA -0.683 57.688 58.200 0.285 0.000 0.965 178 S CB 1.734 65.048 63.200 0.190 0.000 1.089 178 S HN 0.699 nan 8.310 nan 0.000 0.496 179 L N 1.828 123.157 121.223 0.177 0.000 2.436 179 L HA 0.324 4.662 4.340 -0.003 0.000 0.265 179 L C -0.022 176.804 176.870 -0.073 0.000 1.168 179 L CA -0.164 54.598 54.840 -0.129 0.000 0.815 179 L CB 0.247 42.164 42.059 -0.237 0.000 1.109 179 L HN 0.681 nan 8.230 nan 0.000 0.462 180 N N 1.584 120.144 118.700 -0.234 0.000 2.569 180 N HA 0.198 4.936 4.740 -0.003 0.000 0.254 180 N C -1.497 173.869 175.510 -0.240 0.000 1.004 180 N CA -0.559 52.449 53.050 -0.070 0.000 0.904 180 N CB 0.766 39.287 38.487 0.056 0.000 1.165 180 N HN 0.420 nan 8.380 nan 0.000 0.513 181 W N 3.413 124.708 121.300 -0.009 0.000 1.828 181 W HA 0.154 4.813 4.660 -0.002 0.000 0.470 181 W C 0.711 177.222 176.519 -0.013 0.000 0.786 181 W CA -0.779 56.547 57.345 -0.031 0.000 1.816 181 W CB -0.334 29.114 29.460 -0.020 0.000 1.798 181 W HN 0.196 nan 8.180 nan 0.000 0.252 182 V N 2.533 122.458 119.914 0.018 0.000 2.715 182 V HA 0.396 4.514 4.120 -0.003 0.000 0.299 182 V C -1.736 174.411 176.094 0.089 0.000 1.054 182 V CA -2.201 60.125 62.300 0.044 0.000 1.077 182 V CB 0.520 32.334 31.823 -0.014 0.000 0.972 182 V HN 0.138 nan 8.190 nan 0.000 0.484 183 P HA 0.318 nan 4.420 nan 0.000 0.282 183 P C -0.091 177.274 177.300 0.108 0.000 1.249 183 P CA -0.294 62.874 63.100 0.114 0.000 0.806 183 P CB 1.518 33.271 31.700 0.088 0.000 0.984 184 V N 2.251 122.248 119.914 0.139 0.000 3.185 184 V HA 0.024 4.142 4.120 -0.003 0.000 0.305 184 V C 1.631 177.754 176.094 0.048 0.000 1.090 184 V CA 0.661 63.035 62.300 0.123 0.000 1.107 184 V CB 0.430 32.342 31.823 0.149 0.000 1.061 184 V HN 0.709 nan 8.190 nan 0.000 0.480 185 S N 0.692 116.405 115.700 0.023 0.000 3.036 185 S HA 0.198 4.665 4.470 -0.003 0.000 0.194 185 S C 0.233 174.809 174.600 -0.040 0.000 0.797 185 S CA 0.103 58.305 58.200 0.003 0.000 0.822 185 S CB 0.346 63.560 63.200 0.023 0.000 0.810 185 S HN 0.420 nan 8.310 nan 0.000 0.629 186 V N 2.769 122.652 119.914 -0.052 0.000 2.532 186 V HA 0.362 4.480 4.120 -0.003 0.000 0.295 186 V C -1.141 174.806 176.094 -0.245 0.000 1.041 186 V CA -0.671 61.562 62.300 -0.111 0.000 0.926 186 V CB 1.530 33.317 31.823 -0.060 0.000 0.992 186 V HN 0.449 nan 8.190 nan 0.000 0.457 187 E N 4.821 124.772 120.200 -0.414 0.000 2.014 187 E HA 0.563 4.911 4.350 -0.003 0.000 0.275 187 E C 0.458 176.629 176.600 -0.715 0.000 0.997 187 E CA 0.411 56.252 56.400 -0.933 0.000 0.804 187 E CB 1.280 30.334 29.700 -1.077 0.000 1.090 187 E HN 0.930 nan 8.360 nan 0.000 0.401 188 G N 2.582 111.075 108.800 -0.512 0.000 3.958 188 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.127 188 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.127 188 G C -0.599 174.234 174.900 -0.112 0.000 1.260 188 G CA -0.325 44.620 45.100 -0.257 0.000 1.105 188 G HN 0.312 nan 8.290 nan 0.000 0.431 189 Y N -0.253 120.031 120.300 -0.026 0.000 2.286 189 Y HA 0.519 5.067 4.550 -0.003 0.000 0.347 189 Y C -0.130 175.777 175.900 0.012 0.000 1.351 189 Y CA -0.517 57.604 58.100 0.036 0.000 1.640 189 Y CB 0.449 38.949 38.460 0.067 0.000 1.560 189 Y HN 0.255 nan 8.280 nan 0.000 0.574 190 W N 1.990 123.511 121.300 0.368 0.000 2.085 190 W HA 0.339 4.997 4.660 -0.003 0.000 0.392 190 W C -0.208 176.428 176.519 0.195 0.000 0.862 190 W CA -0.224 57.307 57.345 0.310 0.000 1.542 190 W CB -0.013 29.659 29.460 0.353 0.000 1.672 190 W HN 0.232 nan 8.180 nan 0.000 0.309 191 Q N 3.773 123.738 119.800 0.276 0.000 2.271 191 Q HA 0.627 4.965 4.340 -0.003 0.000 0.258 191 Q C -0.422 175.655 176.000 0.129 0.000 0.936 191 Q CA -0.622 55.285 55.803 0.173 0.000 0.909 191 Q CB 1.102 29.928 28.738 0.145 0.000 1.253 191 Q HN 0.567 nan 8.270 nan 0.000 0.440 192 I N -0.794 119.827 120.570 0.084 0.000 2.969 192 I HA 0.545 4.713 4.170 -0.003 0.000 0.307 192 I C -0.774 175.358 176.117 0.024 0.000 1.149 192 I CA -0.918 60.412 61.300 0.050 0.000 1.008 192 I CB 2.479 40.491 38.000 0.019 0.000 1.232 192 I HN 0.286 nan 8.210 nan 0.000 0.435 193 T N 4.713 119.276 114.554 0.016 0.000 2.771 193 T HA 0.473 4.821 4.350 -0.003 0.000 0.291 193 T C -0.457 174.233 174.700 -0.017 0.000 0.954 193 T CA -0.195 61.908 62.100 0.004 0.000 1.045 193 T CB 1.010 69.883 68.868 0.009 0.000 0.917 193 T HN 0.489 nan 8.240 nan 0.000 0.484 194 L N 3.694 124.890 121.223 -0.046 0.000 2.265 194 L HA 0.396 4.734 4.340 -0.003 0.000 0.288 194 L C 0.540 177.361 176.870 -0.081 0.000 1.058 194 L CA -0.135 54.662 54.840 -0.071 0.000 0.809 194 L CB 0.733 42.709 42.059 -0.138 0.000 1.179 194 L HN 0.459 nan 8.230 nan 0.000 0.429 195 D N 1.727 122.097 120.400 -0.051 0.000 2.162 195 D HA 0.049 4.687 4.640 -0.003 0.000 0.203 195 D C 0.176 176.419 176.300 -0.095 0.000 0.967 195 D CA 1.287 55.252 54.000 -0.057 0.000 0.840 195 D CB 0.206 40.986 40.800 -0.032 0.000 0.972 195 D HN 0.631 nan 8.370 nan 0.000 0.482 196 S N -1.171 114.457 115.700 -0.120 0.000 2.636 196 S HA 0.620 5.088 4.470 -0.003 0.000 0.266 196 S C -1.123 173.320 174.600 -0.263 0.000 1.147 196 S CA -0.998 57.096 58.200 -0.177 0.000 0.815 196 S CB 1.548 64.670 63.200 -0.131 0.000 1.119 196 S HN 0.009 nan 8.310 nan 0.000 0.470 197 I N 1.035 121.401 120.570 -0.339 0.000 2.534 197 I HA 0.484 4.652 4.170 -0.003 0.000 0.286 197 I C -1.142 174.778 176.117 -0.329 0.000 1.094 197 I CA -0.251 60.745 61.300 -0.506 0.000 1.055 197 I CB 2.303 39.896 38.000 -0.678 0.000 1.225 197 I HN 0.670 nan 8.210 nan 0.000 0.435 198 T N 5.475 119.866 114.554 -0.272 0.000 2.861 198 T HA 0.389 4.737 4.350 -0.003 0.000 0.287 198 T C 0.260 174.878 174.700 -0.138 0.000 1.003 198 T CA -0.465 61.536 62.100 -0.166 0.000 0.977 198 T CB 2.615 71.416 68.868 -0.112 0.000 0.996 198 T HN 0.583 nan 8.240 nan 0.000 0.448 199 M N 1.672 121.209 119.600 -0.105 0.000 2.299 199 M HA 0.359 4.837 4.480 -0.003 0.000 0.238 199 M C -0.639 175.646 176.300 -0.024 0.000 1.174 199 M CA 1.423 56.683 55.300 -0.066 0.000 1.191 199 M CB 0.555 33.112 32.600 -0.072 0.000 1.207 199 M HN 0.458 nan 8.290 nan 0.000 0.462 200 D N -0.705 119.681 120.400 -0.024 0.000 2.478 200 D HA 0.471 5.109 4.640 -0.003 0.000 0.240 200 D C 0.025 176.316 176.300 -0.016 0.000 1.364 200 D CA 0.911 54.907 54.000 -0.008 0.000 0.987 200 D CB 1.109 41.911 40.800 0.003 0.000 1.328 200 D HN 0.683 nan 8.370 nan 0.000 0.584 201 G N 3.063 111.853 108.800 -0.017 0.000 2.322 201 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.264 201 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.264 201 G C 0.087 174.971 174.900 -0.028 0.000 0.992 201 G CA 1.251 46.340 45.100 -0.019 0.000 0.624 201 G HN 0.552 nan 8.290 nan 0.000 0.543 202 E N -0.326 119.853 120.200 -0.036 0.000 2.292 202 E HA 0.659 5.007 4.350 -0.003 0.000 0.272 202 E C -0.502 176.061 176.600 -0.063 0.000 0.881 202 E CA -0.678 55.696 56.400 -0.044 0.000 0.754 202 E CB 0.972 30.650 29.700 -0.037 0.000 1.201 202 E HN 0.031 nan 8.360 nan 0.000 0.425 203 T N 2.730 117.242 114.554 -0.069 0.000 2.870 203 T HA 0.227 4.575 4.350 -0.003 0.000 0.300 203 T C 0.996 175.640 174.700 -0.093 0.000 0.989 203 T CA -0.095 61.949 62.100 -0.094 0.000 1.139 203 T CB 0.002 68.817 68.868 -0.088 0.000 0.920 203 T HN 0.643 nan 8.240 nan 0.000 0.537 204 I N -0.080 120.416 120.570 -0.123 0.000 4.139 204 I HA 0.569 4.737 4.170 -0.003 0.000 0.335 204 I C 1.295 177.353 176.117 -0.099 0.000 1.327 204 I CA -0.260 60.974 61.300 -0.110 0.000 1.112 204 I CB 0.186 38.105 38.000 -0.135 0.000 1.058 204 I HN 0.608 nan 8.210 nan 0.000 0.396 205 A N 0.035 122.778 122.820 -0.128 0.000 1.570 205 A HA 0.319 4.637 4.320 -0.003 0.000 0.212 205 A C 0.511 178.019 177.584 -0.128 0.000 1.855 205 A CA 0.144 52.126 52.037 -0.090 0.000 1.415 205 A CB 0.074 18.994 19.000 -0.133 0.000 1.376 205 A HN 0.390 nan 8.150 nan 0.000 0.370 206 c N 2.959 121.411 118.600 -0.247 0.000 2.185 206 c HA 0.583 5.150 4.570 -0.003 0.000 0.357 206 c C 0.472 174.488 174.090 -0.123 0.000 1.053 206 c CA -0.525 55.679 56.329 -0.208 0.000 1.552 206 c CB -0.992 41.308 42.510 -0.351 0.000 1.679 206 c HN 0.390 nan 8.230 nan 0.000 0.453 207 S N 1.465 117.124 115.700 -0.068 0.000 3.489 207 S HA 0.516 4.984 4.470 -0.003 0.000 0.227 207 S C 1.081 175.662 174.600 -0.032 0.000 1.360 207 S CA 0.197 58.366 58.200 -0.050 0.000 0.934 207 S CB 0.081 63.259 63.200 -0.037 0.000 1.410 207 S HN 1.068 nan 8.310 nan 0.000 0.483 208 G N 0.811 109.587 108.800 -0.039 0.000 2.789 208 G HA2 0.358 4.316 3.960 -0.003 0.000 0.218 208 G HA3 0.358 4.316 3.960 -0.003 0.000 0.218 208 G C 0.287 175.172 174.900 -0.026 0.000 0.980 208 G CA 0.009 45.095 45.100 -0.023 0.000 0.848 208 G HN 1.237 nan 8.290 nan 0.000 0.591 209 G N -1.006 107.763 108.800 -0.051 0.000 2.981 209 G HA2 0.292 4.250 3.960 -0.003 0.000 0.686 209 G HA3 0.292 4.250 3.960 -0.003 0.000 0.686 209 G C 0.389 175.258 174.900 -0.051 0.000 1.068 209 G CA 0.093 45.158 45.100 -0.058 0.000 0.806 209 G HN 2.021 nan 8.290 nan 0.000 0.568 210 c N 1.787 120.324 118.600 -0.105 0.000 2.771 210 c HA 0.949 5.517 4.570 -0.003 0.000 0.333 210 c C 0.019 174.103 174.090 -0.010 0.000 1.267 210 c CA -1.284 55.007 56.329 -0.063 0.000 1.721 210 c CB 1.993 44.287 42.510 -0.360 0.000 2.222 210 c HN 0.959 nan 8.230 nan 0.000 0.485 211 Q N 0.604 120.481 119.800 0.129 0.000 2.274 211 Q HA 0.691 5.029 4.340 -0.003 0.000 0.260 211 Q C -0.453 175.663 176.000 0.193 0.000 0.974 211 Q CA -0.056 55.818 55.803 0.119 0.000 0.876 211 Q CB 2.252 31.061 28.738 0.117 0.000 1.297 211 Q HN 1.040 nan 8.270 nan 0.000 0.446 212 A N 2.422 125.305 122.820 0.105 0.000 2.498 212 A HA 0.783 5.100 4.320 -0.003 0.000 0.298 212 A C -0.800 176.810 177.584 0.043 0.000 1.075 212 A CA -0.743 51.357 52.037 0.105 0.000 0.714 212 A CB 1.051 20.059 19.000 0.014 0.000 1.299 212 A HN 0.732 nan 8.150 nan 0.000 0.407 213 I N -0.897 119.678 120.570 0.009 0.000 2.493 213 I HA 0.753 4.921 4.170 -0.003 0.000 0.298 213 I C -0.818 175.302 176.117 0.006 0.000 0.998 213 I CA -1.069 60.240 61.300 0.015 0.000 1.137 213 I CB 2.016 39.960 38.000 -0.092 0.000 1.310 213 I HN 0.185 nan 8.210 nan 0.000 0.445 214 V N 4.219 124.197 119.914 0.108 0.000 2.368 214 V HA 0.283 4.401 4.120 -0.003 0.000 0.266 214 V C -0.621 175.562 176.094 0.148 0.000 1.045 214 V CA 0.242 62.592 62.300 0.083 0.000 0.899 214 V CB 0.539 32.436 31.823 0.125 0.000 1.006 214 V HN 0.715 nan 8.190 nan 0.000 0.470 215 D N 3.251 123.688 120.400 0.062 0.000 2.421 215 D HA 0.266 4.904 4.640 -0.003 0.000 0.254 215 D C 1.049 177.370 176.300 0.035 0.000 1.238 215 D CA -0.295 53.740 54.000 0.059 0.000 0.919 215 D CB 2.095 42.911 40.800 0.027 0.000 1.152 215 D HN 0.462 nan 8.370 nan 0.000 0.552 216 T N 1.056 115.623 114.554 0.022 0.000 2.833 216 T HA -0.030 4.318 4.350 -0.003 0.000 0.269 216 T C 1.650 176.365 174.700 0.025 0.000 1.054 216 T CA 0.987 63.084 62.100 -0.005 0.000 1.135 216 T CB 0.102 68.941 68.868 -0.048 0.000 0.869 216 T HN 0.475 nan 8.240 nan 0.000 0.466 217 G N 1.126 109.942 108.800 0.025 0.000 3.234 217 G HA2 0.263 4.221 3.960 -0.003 0.000 0.221 217 G HA3 0.263 4.221 3.960 -0.003 0.000 0.221 217 G C -0.014 174.905 174.900 0.032 0.000 1.229 217 G CA -0.016 45.094 45.100 0.016 0.000 0.909 217 G HN 0.397 nan 8.290 nan 0.000 0.510 218 T N -1.029 113.553 114.554 0.047 0.000 2.993 218 T HA 0.296 4.644 4.350 -0.003 0.000 0.312 218 T C 1.004 175.744 174.700 0.067 0.000 1.115 218 T CA -0.473 61.657 62.100 0.050 0.000 1.027 218 T CB 1.932 70.815 68.868 0.024 0.000 1.116 218 T HN 0.008 nan 8.240 nan 0.000 0.464 219 S N 1.851 117.601 115.700 0.083 0.000 2.371 219 S HA 0.145 4.613 4.470 -0.003 0.000 0.224 219 S C 0.875 175.507 174.600 0.053 0.000 1.029 219 S CA 0.593 58.849 58.200 0.092 0.000 0.978 219 S CB -0.185 63.074 63.200 0.098 0.000 0.833 219 S HN 0.476 nan 8.310 nan 0.000 0.466 220 L N 0.493 121.734 121.223 0.030 0.000 2.376 220 L HA 0.558 4.896 4.340 -0.003 0.000 0.267 220 L C -0.324 176.521 176.870 -0.042 0.000 1.035 220 L CA -0.855 53.979 54.840 -0.010 0.000 0.800 220 L CB 0.707 42.767 42.059 0.002 0.000 1.290 220 L HN 0.125 nan 8.230 nan 0.000 0.462 221 L N 0.303 121.455 121.223 -0.119 0.000 2.265 221 L HA 0.416 4.754 4.340 -0.003 0.000 0.288 221 L C -0.660 176.211 176.870 0.002 0.000 1.058 221 L CA 0.281 55.060 54.840 -0.101 0.000 0.809 221 L CB 1.070 42.953 42.059 -0.293 0.000 1.179 221 L HN 0.588 nan 8.230 nan 0.000 0.429 222 T N 3.238 117.819 114.554 0.045 0.000 2.908 222 T HA 0.839 5.187 4.350 -0.003 0.000 0.290 222 T C -0.068 174.591 174.700 -0.069 0.000 1.034 222 T CA -0.436 61.669 62.100 0.008 0.000 1.010 222 T CB 1.858 70.701 68.868 -0.042 0.000 1.068 222 T HN 0.776 nan 8.240 nan 0.000 0.481 223 G N 1.333 109.951 108.800 -0.304 0.000 2.827 223 G HA2 0.743 4.701 3.960 -0.003 0.000 0.296 223 G HA3 0.743 4.701 3.960 -0.003 0.000 0.296 223 G C -3.181 171.304 174.900 -0.691 0.000 1.362 223 G CA -1.369 43.121 45.100 -1.015 0.000 0.809 223 G HN 0.494 nan 8.290 nan 0.000 0.522 224 P HA 0.109 nan 4.420 nan 0.000 0.271 224 P C 1.252 178.427 177.300 -0.209 0.000 1.218 224 P CA 0.238 63.127 63.100 -0.352 0.000 0.780 224 P CB 0.940 32.474 31.700 -0.277 0.000 0.901 225 T N -0.995 113.486 114.554 -0.122 0.000 2.822 225 T HA -0.164 4.184 4.350 -0.003 0.000 0.270 225 T C 1.662 176.336 174.700 -0.043 0.000 1.064 225 T CA 1.738 63.800 62.100 -0.064 0.000 1.131 225 T CB -1.038 67.805 68.868 -0.043 0.000 0.858 225 T HN 0.326 nan 8.240 nan 0.000 0.483 226 S N 2.376 118.050 115.700 -0.043 0.000 2.325 226 S HA 0.188 4.655 4.470 -0.003 0.000 0.213 226 S C 2.728 177.331 174.600 0.004 0.000 1.031 226 S CA 0.778 58.969 58.200 -0.014 0.000 0.984 226 S CB -1.080 62.117 63.200 -0.004 0.000 0.939 226 S HN 0.727 nan 8.310 nan 0.000 0.438 227 A N 1.545 124.381 122.820 0.027 0.000 1.986 227 A HA -0.087 4.230 4.320 -0.003 0.000 0.220 227 A C 2.005 179.633 177.584 0.074 0.000 1.171 227 A CA 1.199 53.302 52.037 0.110 0.000 0.640 227 A CB -0.708 18.486 19.000 0.323 0.000 0.811 227 A HN 0.408 nan 8.150 nan 0.000 0.451 228 I N -0.454 120.122 120.570 0.010 0.000 2.286 228 I HA -0.156 4.011 4.170 -0.003 0.000 0.245 228 I C 2.914 179.025 176.117 -0.010 0.000 1.104 228 I CA 1.272 62.578 61.300 0.012 0.000 1.397 228 I CB -1.549 36.456 38.000 0.008 0.000 1.072 228 I HN 0.360 nan 8.210 nan 0.000 0.417 229 A N 0.936 123.751 122.820 -0.009 0.000 1.978 229 A HA -0.281 4.037 4.320 -0.003 0.000 0.220 229 A C 2.131 179.699 177.584 -0.025 0.000 1.170 229 A CA 2.243 54.274 52.037 -0.010 0.000 0.636 229 A CB -1.113 17.884 19.000 -0.006 0.000 0.810 229 A HN 0.523 nan 8.150 nan 0.000 0.448 230 N N -0.138 118.547 118.700 -0.026 0.000 2.120 230 N HA -0.097 4.641 4.740 -0.003 0.000 0.188 230 N C 1.499 176.958 175.510 -0.086 0.000 1.024 230 N CA 1.784 54.811 53.050 -0.039 0.000 0.852 230 N CB -0.288 38.189 38.487 -0.017 0.000 1.003 230 N HN 0.535 nan 8.380 nan 0.000 0.424 231 I N 0.084 120.574 120.570 -0.134 0.000 2.353 231 I HA -0.186 3.982 4.170 -0.003 0.000 0.248 231 I C 2.097 178.066 176.117 -0.247 0.000 1.119 231 I CA 0.541 61.670 61.300 -0.285 0.000 1.417 231 I CB -0.364 37.306 38.000 -0.550 0.000 1.078 231 I HN 0.258 nan 8.210 nan 0.000 0.421 232 Q N 0.585 120.299 119.800 -0.143 0.000 2.030 232 Q HA -0.171 4.167 4.340 -0.003 0.000 0.204 232 Q C 2.402 178.384 176.000 -0.030 0.000 0.986 232 Q CA 1.731 57.500 55.803 -0.057 0.000 0.843 232 Q CB -0.614 28.126 28.738 0.004 0.000 0.904 232 Q HN 0.376 nan 8.270 nan 0.000 0.420 233 S N 1.055 116.737 115.700 -0.030 0.000 2.428 233 S HA -0.088 4.380 4.470 -0.003 0.000 0.230 233 S C 1.392 175.978 174.600 -0.023 0.000 1.014 233 S CA 0.590 58.782 58.200 -0.015 0.000 0.957 233 S CB -0.054 63.141 63.200 -0.010 0.000 0.784 233 S HN 0.284 nan 8.310 nan 0.000 0.499 234 D N 2.062 122.430 120.400 -0.053 0.000 2.097 234 D HA -0.090 4.548 4.640 -0.003 0.000 0.195 234 D C 1.871 178.156 176.300 -0.024 0.000 0.989 234 D CA 1.223 55.191 54.000 -0.054 0.000 0.827 234 D CB -0.286 40.457 40.800 -0.096 0.000 0.966 234 D HN 0.556 nan 8.370 nan 0.000 0.456 235 I N -2.813 117.739 120.570 -0.028 0.000 3.176 235 I HA 0.153 4.321 4.170 -0.003 0.000 0.275 235 I C 1.187 177.351 176.117 0.078 0.000 1.298 235 I CA 0.939 62.279 61.300 0.068 0.000 1.445 235 I CB -0.203 37.883 38.000 0.143 0.000 1.075 235 I HN 0.045 nan 8.210 nan 0.000 0.482 236 G N 1.409 110.235 108.800 0.043 0.000 2.140 236 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.211 236 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.211 236 G C 0.255 175.186 174.900 0.051 0.000 1.013 236 G CA -0.068 45.059 45.100 0.043 0.000 0.705 236 G HN 0.918 nan 8.290 nan 0.000 0.508 237 A N -0.637 122.216 122.820 0.055 0.000 2.332 237 A HA 0.899 5.217 4.320 -0.003 0.000 0.258 237 A C 0.674 178.284 177.584 0.043 0.000 1.087 237 A CA 0.786 52.859 52.037 0.061 0.000 0.802 237 A CB 1.324 20.373 19.000 0.081 0.000 1.042 237 A HN 1.590 nan 8.150 nan 0.000 0.489 238 S N -0.678 115.048 115.700 0.042 0.000 2.618 238 S HA 0.441 4.909 4.470 -0.003 0.000 0.277 238 S C -0.953 173.668 174.600 0.034 0.000 1.138 238 S CA -0.636 57.584 58.200 0.033 0.000 0.844 238 S CB 1.148 64.365 63.200 0.028 0.000 1.127 238 S HN 0.709 nan 8.310 nan 0.000 0.474 239 E N 2.130 122.347 120.200 0.028 0.000 2.313 239 E HA 0.193 4.541 4.350 -0.003 0.000 0.276 239 E C -0.364 176.251 176.600 0.026 0.000 1.031 239 E CA -0.433 55.984 56.400 0.028 0.000 0.857 239 E CB 0.752 30.466 29.700 0.024 0.000 1.040 239 E HN 0.468 nan 8.360 nan 0.000 0.408 240 N N 0.967 119.683 118.700 0.027 0.000 2.489 240 N HA 0.045 4.783 4.740 -0.003 0.000 0.284 240 N C 0.573 176.095 175.510 0.021 0.000 1.158 240 N CA -0.185 52.879 53.050 0.024 0.000 0.965 240 N CB 1.337 39.839 38.487 0.026 0.000 1.195 240 N HN 0.288 nan 8.380 nan 0.000 0.506 241 S N 1.109 116.820 115.700 0.018 0.000 2.365 241 S HA -0.244 4.224 4.470 -0.003 0.000 0.225 241 S C 1.325 175.935 174.600 0.017 0.000 1.039 241 S CA 1.615 59.825 58.200 0.016 0.000 1.033 241 S CB -0.421 62.787 63.200 0.014 0.000 0.887 241 S HN 0.840 nan 8.310 nan 0.000 0.447 242 D N 1.349 121.760 120.400 0.018 0.000 2.144 242 D HA -0.038 4.600 4.640 -0.003 0.000 0.199 242 D C 1.497 177.811 176.300 0.023 0.000 0.984 242 D CA 1.862 55.873 54.000 0.019 0.000 0.834 242 D CB -0.591 40.220 40.800 0.019 0.000 0.955 242 D HN 0.558 nan 8.370 nan 0.000 0.465 243 G N -0.298 108.517 108.800 0.025 0.000 2.421 243 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.188 243 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.188 243 G C -0.008 174.913 174.900 0.034 0.000 1.001 243 G CA 0.032 45.149 45.100 0.028 0.000 0.693 243 G HN 0.420 nan 8.290 nan 0.000 0.479 244 E N 0.036 120.257 120.200 0.035 0.000 2.437 244 E HA 0.351 4.698 4.350 -0.003 0.000 0.263 244 E C 0.019 176.647 176.600 0.046 0.000 1.030 244 E CA 0.122 56.547 56.400 0.042 0.000 0.934 244 E CB 0.535 30.259 29.700 0.039 0.000 0.943 244 E HN 0.141 nan 8.360 nan 0.000 0.444 245 M N 3.603 123.238 119.600 0.058 0.000 2.852 245 M HA 0.127 4.605 4.480 -0.003 0.000 0.321 245 M C -0.980 175.363 176.300 0.072 0.000 1.337 245 M CA -0.313 55.028 55.300 0.068 0.000 1.406 245 M CB 0.551 33.204 32.600 0.087 0.000 1.152 245 M HN 0.221 nan 8.290 nan 0.000 0.508 246 V N 5.660 125.609 119.914 0.058 0.000 2.686 246 V HA 0.528 4.646 4.120 -0.003 0.000 0.295 246 V C -0.231 175.898 176.094 0.058 0.000 1.055 246 V CA 0.001 62.333 62.300 0.053 0.000 1.050 246 V CB 0.480 32.326 31.823 0.039 0.000 0.984 246 V HN 0.712 nan 8.190 nan 0.000 0.482 247 I N 4.586 125.192 120.570 0.060 0.000 3.095 247 I HA 0.462 4.630 4.170 -0.003 0.000 0.310 247 I C -0.296 175.849 176.117 0.047 0.000 1.196 247 I CA -0.811 60.526 61.300 0.062 0.000 0.985 247 I CB 2.569 40.622 38.000 0.087 0.000 1.250 247 I HN 0.607 nan 8.210 nan 0.000 0.446 248 S N 0.378 116.102 115.700 0.040 0.000 2.499 248 S HA 0.185 4.653 4.470 -0.003 0.000 0.279 248 S C 0.561 175.177 174.600 0.026 0.000 1.219 248 S CA -0.729 57.488 58.200 0.029 0.000 1.062 248 S CB 1.334 64.548 63.200 0.024 0.000 0.978 248 S HN 0.743 nan 8.310 nan 0.000 0.489 249 c N 2.632 121.243 118.600 0.018 0.000 2.422 249 c HA -0.064 4.504 4.570 -0.003 0.000 0.286 249 c C 2.790 176.883 174.090 0.004 0.000 1.412 249 c CA 1.050 57.385 56.329 0.009 0.000 1.786 249 c CB -1.786 40.727 42.510 0.004 0.000 1.835 249 c HN 1.021 nan 8.230 nan 0.000 0.533 250 S N 0.740 116.445 115.700 0.008 0.000 2.400 250 S HA -0.171 4.296 4.470 -0.003 0.000 0.232 250 S C 1.942 176.547 174.600 0.008 0.000 1.025 250 S CA 1.679 59.883 58.200 0.007 0.000 0.993 250 S CB -0.297 62.909 63.200 0.010 0.000 0.808 250 S HN 0.760 nan 8.310 nan 0.000 0.478 251 S N 1.709 117.418 115.700 0.015 0.000 2.419 251 S HA -0.031 4.437 4.470 -0.003 0.000 0.235 251 S C 1.690 176.292 174.600 0.004 0.000 1.019 251 S CA 0.921 59.134 58.200 0.022 0.000 0.982 251 S CB -0.489 62.737 63.200 0.043 0.000 0.789 251 S HN 0.493 nan 8.310 nan 0.000 0.490 252 I N 1.749 122.308 120.570 -0.018 0.000 2.208 252 I HA -0.199 3.969 4.170 -0.003 0.000 0.245 252 I C 1.824 177.923 176.117 -0.030 0.000 1.097 252 I CA 1.234 62.504 61.300 -0.049 0.000 1.363 252 I CB -0.415 37.552 38.000 -0.055 0.000 1.051 252 I HN 0.213 nan 8.210 nan 0.000 0.413 253 D N 0.239 120.631 120.400 -0.014 0.000 2.371 253 D HA -0.043 4.595 4.640 -0.003 0.000 0.221 253 D C 1.490 177.792 176.300 0.003 0.000 0.986 253 D CA 0.921 54.917 54.000 -0.006 0.000 0.899 253 D CB 0.286 41.084 40.800 -0.003 0.000 0.902 253 D HN 0.296 nan 8.370 nan 0.000 0.530 254 S N -0.346 115.359 115.700 0.009 0.000 2.817 254 S HA 0.107 4.575 4.470 -0.003 0.000 0.262 254 S C 0.114 174.733 174.600 0.031 0.000 1.051 254 S CA -0.500 57.711 58.200 0.018 0.000 1.185 254 S CB 1.349 64.560 63.200 0.019 0.000 1.152 254 S HN 0.033 nan 8.310 nan 0.000 0.653 255 L N 4.428 125.674 121.223 0.037 0.000 2.325 255 L HA 0.609 4.947 4.340 -0.003 0.000 0.279 255 L C -2.520 174.403 176.870 0.087 0.000 1.054 255 L CA -1.727 53.157 54.840 0.074 0.000 0.804 255 L CB 0.661 42.781 42.059 0.101 0.000 1.200 255 L HN -0.074 nan 8.230 nan 0.000 0.436 256 P HA 0.272 nan 4.420 nan 0.000 0.283 256 P C -1.332 176.084 177.300 0.192 0.000 1.271 256 P CA -0.606 62.562 63.100 0.112 0.000 0.841 256 P CB 0.777 32.523 31.700 0.077 0.000 1.122 257 D N 0.485 120.993 120.400 0.179 0.000 2.419 257 D HA 0.090 4.728 4.640 -0.003 0.000 0.236 257 D C 0.297 176.726 176.300 0.216 0.000 1.165 257 D CA 0.397 54.549 54.000 0.253 0.000 0.882 257 D CB 0.507 41.419 40.800 0.187 0.000 1.201 257 D HN 0.320 nan 8.370 nan 0.000 0.443 258 I N -0.028 120.700 120.570 0.265 0.000 2.525 258 I HA 0.398 4.566 4.170 -0.003 0.000 0.301 258 I C -1.239 174.973 176.117 0.159 0.000 0.992 258 I CA -0.740 60.616 61.300 0.094 0.000 1.162 258 I CB 1.474 39.448 38.000 -0.044 0.000 1.332 258 I HN -0.043 nan 8.210 nan 0.000 0.458 259 V N 7.005 126.929 119.914 0.016 0.000 2.588 259 V HA 0.448 4.566 4.120 -0.003 0.000 0.304 259 V C -1.051 175.025 176.094 -0.031 0.000 1.042 259 V CA -0.411 61.949 62.300 0.099 0.000 0.877 259 V CB 1.631 33.480 31.823 0.044 0.000 0.996 259 V HN 0.496 nan 8.190 nan 0.000 0.425 260 F N 1.690 121.705 119.950 0.109 0.000 2.427 260 F HA 0.504 5.028 4.527 -0.005 0.000 0.348 260 F C 0.671 176.530 175.800 0.099 0.000 1.125 260 F CA -0.487 57.559 58.000 0.078 0.000 0.989 260 F CB 2.038 41.119 39.000 0.134 0.000 1.165 260 F HN 0.308 nan 8.300 nan 0.000 0.442 261 T N 5.704 120.340 114.554 0.137 0.000 2.738 261 T HA 0.559 4.907 4.350 -0.003 0.000 0.298 261 T C -0.039 174.721 174.700 0.100 0.000 0.962 261 T CA -0.227 61.911 62.100 0.064 0.000 0.972 261 T CB 0.008 68.864 68.868 -0.021 0.000 0.928 261 T HN 0.291 nan 8.240 nan 0.000 0.474 262 I N 2.749 123.438 120.570 0.198 0.000 2.362 262 I HA 0.258 4.426 4.170 -0.003 0.000 0.289 262 I C 0.264 176.460 176.117 0.131 0.000 0.994 262 I CA -0.669 60.731 61.300 0.167 0.000 1.158 262 I CB 1.378 39.488 38.000 0.183 0.000 1.315 262 I HN 0.622 nan 8.210 nan 0.000 0.451 263 D N 5.303 125.738 120.400 0.059 0.000 2.702 263 D HA -0.210 4.428 4.640 -0.003 0.000 0.233 263 D C 0.944 177.258 176.300 0.024 0.000 1.164 263 D CA 1.767 55.790 54.000 0.040 0.000 0.638 263 D CB -0.451 40.379 40.800 0.050 0.000 1.041 263 D HN 1.103 nan 8.370 nan 0.000 0.422 264 G N -2.831 105.968 108.800 -0.001 0.000 2.561 264 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.203 264 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.203 264 G C 0.269 175.125 174.900 -0.074 0.000 1.101 264 G CA -0.239 44.846 45.100 -0.025 0.000 0.711 264 G HN 0.550 nan 8.290 nan 0.000 0.511 265 V N 3.798 123.636 119.914 -0.127 0.000 2.498 265 V HA 0.460 4.578 4.120 -0.003 0.000 0.279 265 V C 0.189 175.969 176.094 -0.523 0.000 1.048 265 V CA -0.533 61.574 62.300 -0.322 0.000 0.967 265 V CB 1.664 33.257 31.823 -0.383 0.000 0.988 265 V HN 0.439 nan 8.190 nan 0.000 0.473 266 Q N 4.169 123.729 119.800 -0.400 0.000 2.307 266 Q HA 0.301 4.639 4.340 -0.003 0.000 0.259 266 Q C -1.360 174.399 176.000 -0.402 0.000 0.998 266 Q CA 0.010 55.650 55.803 -0.273 0.000 0.923 266 Q CB 0.648 29.316 28.738 -0.117 0.000 1.196 266 Q HN 0.647 nan 8.270 nan 0.000 0.416 267 Y N 3.948 124.297 120.300 0.081 0.000 2.369 267 Y HA 0.308 4.855 4.550 -0.004 0.000 0.337 267 Y C -1.939 174.105 175.900 0.241 0.000 0.961 267 Y CA -2.588 55.556 58.100 0.073 0.000 1.186 267 Y CB 1.217 39.540 38.460 -0.229 0.000 1.139 267 Y HN 0.438 nan 8.280 nan 0.000 0.494 268 P HA 0.289 nan 4.420 nan 0.000 0.284 268 P C -0.882 176.666 177.300 0.414 0.000 1.258 268 P CA -0.398 62.919 63.100 0.361 0.000 0.824 268 P CB 2.162 34.000 31.700 0.231 0.000 1.038 269 L N 2.130 123.619 121.223 0.443 0.000 2.316 269 L HA 0.234 4.572 4.340 -0.003 0.000 0.280 269 L C 0.687 177.827 176.870 0.451 0.000 1.006 269 L CA -0.504 54.604 54.840 0.447 0.000 0.836 269 L CB 1.554 43.979 42.059 0.610 0.000 1.221 269 L HN 0.481 nan 8.230 nan 0.000 0.418 270 S N 2.942 118.797 115.700 0.260 0.000 2.593 270 S HA 0.280 4.748 4.470 -0.003 0.000 0.269 270 S C -1.946 172.604 174.600 -0.084 0.000 1.334 270 S CA -1.146 57.136 58.200 0.137 0.000 1.015 270 S CB 0.919 64.143 63.200 0.041 0.000 0.912 270 S HN 0.403 nan 8.310 nan 0.000 0.541 271 P HA -0.166 nan 4.420 nan 0.000 0.216 271 P C 1.650 178.665 177.300 -0.476 0.000 1.154 271 P CA 1.825 64.423 63.100 -0.837 0.000 0.865 271 P CB -0.244 31.228 31.700 -0.379 0.000 0.789 272 S N -1.684 113.886 115.700 -0.216 0.000 2.537 272 S HA 0.008 4.476 4.470 -0.003 0.000 0.240 272 S C 1.751 176.293 174.600 -0.096 0.000 0.981 272 S CA 0.967 59.090 58.200 -0.128 0.000 0.948 272 S CB -0.929 62.226 63.200 -0.075 0.000 0.759 272 S HN 0.128 nan 8.310 nan 0.000 0.531 273 A N 1.487 124.253 122.820 -0.090 0.000 1.920 273 A HA 0.286 4.604 4.320 -0.003 0.000 0.209 273 A C 1.848 179.466 177.584 0.058 0.000 1.229 273 A CA 0.570 52.606 52.037 -0.002 0.000 0.671 273 A CB -0.715 18.316 19.000 0.053 0.000 0.886 273 A HN 0.750 nan 8.150 nan 0.000 0.461 274 Y N -1.170 119.178 120.300 0.080 0.000 2.466 274 Y HA 0.638 5.189 4.550 0.002 0.000 0.272 274 Y C -0.005 175.972 175.900 0.127 0.000 1.169 274 Y CA -1.095 57.054 58.100 0.082 0.000 1.285 274 Y CB -0.511 38.080 38.460 0.217 0.000 1.078 274 Y HN 0.054 nan 8.280 nan 0.000 0.523 275 I N 2.682 123.285 120.570 0.055 0.000 2.418 275 I HA 0.239 4.407 4.170 -0.003 0.000 0.287 275 I C -1.116 175.019 176.117 0.030 0.000 1.008 275 I CA -0.911 60.438 61.300 0.080 0.000 1.104 275 I CB 1.659 39.654 38.000 -0.008 0.000 1.264 275 I HN -0.096 nan 8.210 nan 0.000 0.438 276 L N 5.853 127.108 121.223 0.053 0.000 2.307 276 L HA 0.413 4.751 4.340 -0.003 0.000 0.282 276 L C -0.024 176.857 176.870 0.018 0.000 1.051 276 L CA -0.245 54.611 54.840 0.027 0.000 0.804 276 L CB 1.194 43.273 42.059 0.035 0.000 1.197 276 L HN 0.637 nan 8.230 nan 0.000 0.431 277 Q N 2.456 122.257 119.800 0.003 0.000 2.368 277 Q HA 0.302 4.640 4.340 -0.003 0.000 0.256 277 Q C -1.156 174.843 176.000 -0.002 0.000 0.980 277 Q CA -0.427 55.376 55.803 0.001 0.000 0.887 277 Q CB 1.140 29.874 28.738 -0.007 0.000 1.221 277 Q HN 0.530 nan 8.270 nan 0.000 0.458 278 D N 2.197 122.598 120.400 0.001 0.000 2.449 278 D HA 0.106 4.744 4.640 -0.003 0.000 0.250 278 D C 0.032 176.327 176.300 -0.008 0.000 1.050 278 D CA -0.501 53.496 54.000 -0.005 0.000 1.024 278 D CB 1.148 41.949 40.800 0.001 0.000 1.218 278 D HN 0.527 nan 8.370 nan 0.000 0.566 279 D N -0.037 120.354 120.400 -0.014 0.000 2.354 279 D HA -0.145 4.493 4.640 -0.003 0.000 0.216 279 D C 0.963 177.259 176.300 -0.007 0.000 0.970 279 D CA 1.157 55.149 54.000 -0.014 0.000 0.905 279 D CB 0.330 41.118 40.800 -0.021 0.000 0.903 279 D HN 0.348 nan 8.370 nan 0.000 0.508 280 D N -0.920 119.479 120.400 -0.002 0.000 2.652 280 D HA -0.012 4.626 4.640 -0.003 0.000 0.261 280 D C 0.774 177.078 176.300 0.007 0.000 1.024 280 D CA 0.825 54.827 54.000 0.003 0.000 0.958 280 D CB 0.697 41.500 40.800 0.006 0.000 1.113 280 D HN 0.157 nan 8.370 nan 0.000 0.471 281 S N -2.107 113.600 115.700 0.011 0.000 3.319 281 S HA 0.444 4.911 4.470 -0.003 0.000 0.310 281 S C -1.366 173.245 174.600 0.019 0.000 1.223 281 S CA -0.817 57.392 58.200 0.015 0.000 1.189 281 S CB 0.935 64.146 63.200 0.019 0.000 1.514 281 S HN 0.156 nan 8.310 nan 0.000 0.554 282 c N 2.411 121.027 118.600 0.026 0.000 2.364 282 c HA 0.920 5.488 4.570 -0.003 0.000 0.324 282 c C 0.292 174.413 174.090 0.052 0.000 1.234 282 c CA -0.110 56.240 56.329 0.034 0.000 1.417 282 c CB 0.375 42.903 42.510 0.029 0.000 2.101 282 c HN 0.998 nan 8.230 nan 0.000 0.466 283 T N -0.237 114.355 114.554 0.064 0.000 2.926 283 T HA 0.744 5.092 4.350 -0.003 0.000 0.289 283 T C -0.055 174.721 174.700 0.126 0.000 1.054 283 T CA -0.467 61.685 62.100 0.086 0.000 1.015 283 T CB 1.400 70.310 68.868 0.071 0.000 1.167 283 T HN 0.727 nan 8.240 nan 0.000 0.526 284 S N -0.402 115.398 115.700 0.166 0.000 2.603 284 S HA 0.516 4.984 4.470 -0.003 0.000 0.268 284 S C 1.009 175.743 174.600 0.224 0.000 1.317 284 S CA -0.386 57.973 58.200 0.266 0.000 1.012 284 S CB 0.629 64.026 63.200 0.329 0.000 0.926 284 S HN 1.289 nan 8.310 nan 0.000 0.539 285 G N 0.377 109.321 108.800 0.240 0.000 3.707 285 G HA2 0.439 4.397 3.960 -0.003 0.000 0.286 285 G HA3 0.439 4.397 3.960 -0.003 0.000 0.286 285 G C -0.658 174.134 174.900 -0.180 0.000 1.112 285 G CA -0.447 44.669 45.100 0.028 0.000 0.861 285 G HN 0.538 nan 8.290 nan 0.000 0.534 286 F N 0.161 120.187 119.950 0.126 0.000 2.482 286 F HA 0.534 5.057 4.527 -0.007 0.000 0.331 286 F C 0.199 176.040 175.800 0.069 0.000 1.115 286 F CA -0.951 57.113 58.000 0.105 0.000 0.955 286 F CB 2.361 41.419 39.000 0.097 0.000 1.136 286 F HN -0.039 nan 8.300 nan 0.000 0.452 287 E N 1.494 121.810 120.200 0.193 0.000 2.272 287 E HA 0.528 4.876 4.350 -0.003 0.000 0.269 287 E C -0.626 176.007 176.600 0.054 0.000 0.877 287 E CA -0.826 55.636 56.400 0.104 0.000 0.755 287 E CB 2.071 31.808 29.700 0.061 0.000 1.192 287 E HN 0.816 nan 8.360 nan 0.000 0.422 288 G N 3.346 112.162 108.800 0.026 0.000 2.390 288 G HA2 0.527 4.485 3.960 -0.003 0.000 0.270 288 G HA3 0.527 4.485 3.960 -0.003 0.000 0.270 288 G C -0.513 174.364 174.900 -0.039 0.000 1.211 288 G CA -0.190 44.895 45.100 -0.025 0.000 0.842 288 G HN 0.486 nan 8.290 nan 0.000 0.519 289 M N 1.526 121.078 119.600 -0.080 0.000 2.523 289 M HA 0.246 4.724 4.480 -0.003 0.000 0.287 289 M C -2.296 173.939 176.300 -0.108 0.000 1.160 289 M CA -0.649 54.608 55.300 -0.073 0.000 0.902 289 M CB 2.408 34.969 32.600 -0.064 0.000 1.752 289 M HN 0.520 nan 8.290 nan 0.000 0.504 290 D N 1.490 121.841 120.400 -0.082 0.000 2.362 290 D HA 0.474 5.112 4.640 -0.003 0.000 0.247 290 D C -0.811 175.447 176.300 -0.071 0.000 1.050 290 D CA -0.115 53.831 54.000 -0.089 0.000 0.839 290 D CB 2.769 43.529 40.800 -0.066 0.000 1.283 290 D HN 0.370 nan 8.370 nan 0.000 0.477 291 V N 3.866 123.731 119.914 -0.081 0.000 2.843 291 V HA 0.081 4.199 4.120 -0.003 0.000 0.305 291 V C -1.773 174.307 176.094 -0.023 0.000 1.120 291 V CA -0.680 61.585 62.300 -0.058 0.000 1.254 291 V CB 0.441 32.230 31.823 -0.057 0.000 0.901 291 V HN 0.571 nan 8.190 nan 0.000 0.503 292 P HA 0.187 nan 4.420 nan 0.000 0.276 292 P C 0.990 178.306 177.300 0.026 0.000 1.230 292 P CA -0.090 63.020 63.100 0.017 0.000 0.776 292 P CB 0.890 32.615 31.700 0.041 0.000 0.888 293 T N 1.567 116.128 114.554 0.013 0.000 2.840 293 T HA -0.245 4.103 4.350 -0.003 0.000 0.249 293 T C 1.361 176.069 174.700 0.013 0.000 1.078 293 T CA 2.441 64.545 62.100 0.008 0.000 1.148 293 T CB -1.075 67.793 68.868 -0.000 0.000 0.824 293 T HN 0.536 nan 8.240 nan 0.000 0.490 294 S N 0.741 116.454 115.700 0.022 0.000 2.679 294 S HA 0.435 4.903 4.470 -0.003 0.000 0.233 294 S C 0.302 174.927 174.600 0.042 0.000 0.951 294 S CA -0.388 57.824 58.200 0.019 0.000 0.973 294 S CB 0.185 63.385 63.200 -0.000 0.000 0.778 294 S HN 0.348 nan 8.310 nan 0.000 0.477 295 S N 0.019 115.753 115.700 0.057 0.000 2.607 295 S HA 0.654 5.122 4.470 -0.003 0.000 0.273 295 S C -0.112 174.516 174.600 0.046 0.000 1.148 295 S CA -0.876 57.369 58.200 0.074 0.000 0.833 295 S CB 1.735 65.026 63.200 0.152 0.000 1.130 295 S HN 0.369 nan 8.310 nan 0.000 0.470 296 G N 0.479 109.307 108.800 0.047 0.000 2.338 296 G HA2 0.485 4.443 3.960 -0.003 0.000 0.298 296 G HA3 0.485 4.443 3.960 -0.003 0.000 0.298 296 G C -0.461 174.461 174.900 0.036 0.000 1.140 296 G CA -0.297 44.825 45.100 0.036 0.000 0.860 296 G HN 0.700 nan 8.290 nan 0.000 0.470 297 E N 0.019 120.229 120.200 0.017 0.000 1.219 297 E HA -0.170 4.178 4.350 -0.003 0.000 0.304 297 E C 0.166 176.765 176.600 -0.002 0.000 0.496 297 E CA 0.143 56.536 56.400 -0.012 0.000 1.092 297 E CB -0.387 29.320 29.700 0.012 0.000 0.704 297 E HN 0.213 nan 8.360 nan 0.000 0.338 298 L N 3.585 124.773 121.223 -0.058 0.000 2.371 298 L HA 0.348 4.686 4.340 -0.003 0.000 0.272 298 L C -0.282 176.489 176.870 -0.165 0.000 1.124 298 L CA 0.149 54.964 54.840 -0.042 0.000 0.816 298 L CB 0.522 42.524 42.059 -0.095 0.000 1.129 298 L HN 0.453 nan 8.230 nan 0.000 0.448 299 W N 4.474 125.752 121.300 -0.037 0.000 2.551 299 W HA 0.607 5.264 4.660 -0.005 0.000 0.330 299 W C -0.369 176.109 176.519 -0.068 0.000 1.063 299 W CA -0.223 57.111 57.345 -0.019 0.000 1.222 299 W CB 0.895 30.365 29.460 0.016 0.000 1.349 299 W HN 0.175 nan 8.180 nan 0.000 0.536 300 I N 4.207 124.816 120.570 0.065 0.000 2.382 300 I HA 0.218 4.386 4.170 -0.003 0.000 0.285 300 I C -0.622 175.483 176.117 -0.019 0.000 1.007 300 I CA -0.876 60.416 61.300 -0.013 0.000 1.142 300 I CB 0.888 38.855 38.000 -0.054 0.000 1.289 300 I HN 0.093 nan 8.210 nan 0.000 0.453 301 L N 6.861 128.020 121.223 -0.106 0.000 2.356 301 L HA 0.372 4.710 4.340 -0.003 0.000 0.282 301 L C 1.050 177.847 176.870 -0.121 0.000 1.132 301 L CA -0.101 54.586 54.840 -0.254 0.000 0.923 301 L CB 0.358 42.030 42.059 -0.644 0.000 1.278 301 L HN 0.692 nan 8.230 nan 0.000 0.436 302 G N 0.842 109.613 108.800 -0.048 0.000 2.582 302 G HA2 0.039 3.997 3.960 -0.003 0.000 0.232 302 G HA3 0.039 3.997 3.960 -0.003 0.000 0.232 302 G C 0.486 175.404 174.900 0.029 0.000 1.458 302 G CA -0.247 44.853 45.100 -0.001 0.000 1.062 302 G HN 0.496 nan 8.290 nan 0.000 0.566 303 D N -0.794 119.628 120.400 0.037 0.000 2.182 303 D HA -0.118 4.519 4.640 -0.003 0.000 0.201 303 D C 2.590 178.908 176.300 0.029 0.000 0.986 303 D CA 0.626 54.648 54.000 0.037 0.000 0.847 303 D CB -0.219 40.665 40.800 0.139 0.000 0.942 303 D HN 0.043 nan 8.370 nan 0.000 0.467 304 V N 0.392 120.325 119.914 0.031 0.000 2.913 304 V HA -0.158 3.959 4.120 -0.003 0.000 0.260 304 V C 1.808 177.934 176.094 0.055 0.000 1.098 304 V CA 0.938 63.251 62.300 0.022 0.000 1.121 304 V CB -0.516 31.298 31.823 -0.016 0.000 0.714 304 V HN 0.129 nan 8.190 nan 0.000 0.487 305 F N -0.250 119.639 119.950 -0.101 0.000 2.437 305 F HA 0.172 4.696 4.527 -0.004 0.000 0.288 305 F C 1.997 177.783 175.800 -0.025 0.000 1.085 305 F CA 0.829 58.776 58.000 -0.088 0.000 1.430 305 F CB 0.141 38.996 39.000 -0.242 0.000 1.120 305 F HN -0.010 nan 8.300 nan 0.000 0.556 306 I N 0.652 121.306 120.570 0.140 0.000 2.208 306 I HA -0.295 3.873 4.170 -0.003 0.000 0.245 306 I C 2.433 178.449 176.117 -0.168 0.000 1.097 306 I CA 1.272 62.568 61.300 -0.007 0.000 1.363 306 I CB -0.571 37.414 38.000 -0.025 0.000 1.051 306 I HN 0.101 nan 8.210 nan 0.000 0.413 307 R N 0.495 120.881 120.500 -0.189 0.000 2.133 307 R HA -0.220 4.118 4.340 -0.003 0.000 0.247 307 R C 1.878 178.025 176.300 -0.255 0.000 1.151 307 R CA 1.343 57.296 56.100 -0.246 0.000 0.971 307 R CB -0.116 30.097 30.300 -0.144 0.000 0.866 307 R HN 0.463 nan 8.270 nan 0.000 0.447 308 Q N -1.379 118.249 119.800 -0.286 0.000 2.319 308 Q HA 0.097 4.435 4.340 -0.003 0.000 0.202 308 Q C -0.567 174.966 176.000 -0.779 0.000 0.896 308 Q CA 0.503 56.027 55.803 -0.466 0.000 0.942 308 Q CB 0.754 29.196 28.738 -0.495 0.000 1.083 308 Q HN 0.283 nan 8.270 nan 0.000 0.510 309 Y N -0.577 119.535 120.300 -0.313 0.000 2.361 309 Y HA 0.228 4.776 4.550 -0.003 0.000 0.328 309 Y C -0.943 174.838 175.900 -0.197 0.000 1.044 309 Y CA -1.582 56.335 58.100 -0.306 0.000 1.085 309 Y CB 0.975 39.065 38.460 -0.617 0.000 1.194 309 Y HN -0.032 nan 8.280 nan 0.000 0.438 310 Y N 3.407 123.649 120.300 -0.097 0.000 2.569 310 Y HA 0.275 4.822 4.550 -0.005 0.000 0.332 310 Y C -0.007 175.723 175.900 -0.283 0.000 1.120 310 Y CA 0.715 58.736 58.100 -0.132 0.000 1.416 310 Y CB 0.440 38.849 38.460 -0.085 0.000 1.210 310 Y HN 0.575 nan 8.280 nan 0.000 0.528 311 T N 5.803 119.965 114.554 -0.653 0.000 2.863 311 T HA 0.576 4.924 4.350 -0.003 0.000 0.285 311 T C -1.120 172.942 174.700 -1.063 0.000 1.009 311 T CA -0.701 60.904 62.100 -0.825 0.000 0.989 311 T CB 1.639 70.065 68.868 -0.737 0.000 1.004 311 T HN 0.366 nan 8.240 nan 0.000 0.455 312 V N 2.860 122.088 119.914 -1.143 0.000 2.656 312 V HA 0.578 4.696 4.120 -0.003 0.000 0.307 312 V C -1.386 173.984 176.094 -1.208 0.000 1.051 312 V CA -0.876 60.870 62.300 -0.925 0.000 0.893 312 V CB 1.642 33.071 31.823 -0.656 0.000 0.999 312 V HN 0.849 nan 8.190 nan 0.000 0.426 313 F N 2.440 121.731 119.950 -1.098 0.000 2.366 313 F HA 0.394 4.918 4.527 -0.005 0.000 0.366 313 F C 0.215 175.418 175.800 -0.994 0.000 1.096 313 F CA -0.719 56.341 58.000 -1.565 0.000 1.060 313 F CB 1.117 38.627 39.000 -2.482 0.000 1.282 313 F HN 0.374 nan 8.300 nan 0.000 0.450 314 D N 3.386 123.636 120.400 -0.249 0.000 2.380 314 D HA 0.155 4.793 4.640 -0.003 0.000 0.230 314 D C 1.242 177.695 176.300 0.255 0.000 1.154 314 D CA -0.016 54.029 54.000 0.074 0.000 0.859 314 D CB 0.822 41.799 40.800 0.295 0.000 1.045 314 D HN 0.336 nan 8.370 nan 0.000 0.495 315 R N 2.855 123.476 120.500 0.200 0.000 2.075 315 R HA -0.050 4.288 4.340 -0.003 0.000 0.232 315 R C 1.804 178.176 176.300 0.120 0.000 1.126 315 R CA 1.066 57.300 56.100 0.223 0.000 0.963 315 R CB -0.866 29.556 30.300 0.202 0.000 0.858 315 R HN 0.518 nan 8.270 nan 0.000 0.435 316 A N 0.700 123.521 122.820 0.001 0.000 1.978 316 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 316 A C 1.693 179.309 177.584 0.053 0.000 1.170 316 A CA 1.803 53.833 52.037 -0.012 0.000 0.636 316 A CB -0.471 18.485 19.000 -0.074 0.000 0.810 316 A HN 0.530 nan 8.150 nan 0.000 0.448 317 N N -1.655 117.092 118.700 0.077 0.000 2.197 317 N HA 0.033 4.771 4.740 -0.003 0.000 0.228 317 N C -0.520 175.082 175.510 0.153 0.000 1.212 317 N CA 0.140 53.235 53.050 0.076 0.000 0.883 317 N CB 0.011 38.499 38.487 0.003 0.000 1.107 317 N HN 0.370 nan 8.380 nan 0.000 0.519 318 N N 1.071 119.903 118.700 0.220 0.000 2.702 318 N HA -0.209 4.529 4.740 -0.003 0.000 0.255 318 N C -1.394 174.307 175.510 0.318 0.000 0.983 318 N CA 1.079 54.299 53.050 0.284 0.000 0.768 318 N CB -0.442 38.152 38.487 0.178 0.000 0.918 318 N HN 0.429 nan 8.380 nan 0.000 0.540 319 K N -0.788 119.843 120.400 0.385 0.000 2.480 319 K HA 0.717 5.035 4.320 -0.003 0.000 0.258 319 K C -0.931 175.815 176.600 0.244 0.000 0.990 319 K CA -0.925 55.567 56.287 0.342 0.000 0.857 319 K CB 2.363 35.104 32.500 0.403 0.000 1.384 319 K HN -0.127 nan 8.250 nan 0.000 0.446 320 V N 0.705 120.620 119.914 0.001 0.000 2.487 320 V HA 0.571 4.689 4.120 -0.003 0.000 0.298 320 V C 0.013 175.726 176.094 -0.634 0.000 1.028 320 V CA -0.928 61.108 62.300 -0.439 0.000 0.860 320 V CB 1.592 33.156 31.823 -0.431 0.000 0.991 320 V HN 0.905 nan 8.190 nan 0.000 0.427 321 G N 3.806 111.956 108.800 -1.083 0.000 2.416 321 G HA2 0.794 4.752 3.960 -0.003 0.000 0.329 321 G HA3 0.794 4.752 3.960 -0.003 0.000 0.329 321 G C -1.306 173.034 174.900 -0.934 0.000 1.173 321 G CA -0.586 43.684 45.100 -1.382 0.000 0.929 321 G HN 0.578 nan 8.290 nan 0.000 0.475 322 L N 0.682 121.499 121.223 -0.676 0.000 2.422 322 L HA 0.848 5.186 4.340 -0.003 0.000 0.264 322 L C -0.024 176.691 176.870 -0.259 0.000 0.984 322 L CA -0.842 53.711 54.840 -0.479 0.000 0.819 322 L CB 2.561 44.278 42.059 -0.570 0.000 1.330 322 L HN 0.754 nan 8.230 nan 0.000 0.410 323 A N 2.512 125.275 122.820 -0.095 0.000 2.540 323 A HA 0.815 5.133 4.320 -0.003 0.000 0.297 323 A C -2.940 174.778 177.584 0.223 0.000 1.056 323 A CA -1.445 50.639 52.037 0.078 0.000 0.700 323 A CB 1.598 20.527 19.000 -0.119 0.000 1.280 323 A HN 0.362 nan 8.150 nan 0.000 0.398 324 P HA 0.209 nan 4.420 nan 0.000 0.262 324 P C 0.519 177.815 177.300 -0.006 0.000 1.182 324 P CA 0.176 63.245 63.100 -0.052 0.000 0.761 324 P CB 0.298 32.012 31.700 0.023 0.000 0.795 325 V N 0.777 120.639 119.914 -0.088 0.000 3.441 325 V HA 0.708 4.826 4.120 -0.003 0.000 0.300 325 V C 0.452 176.556 176.094 0.017 0.000 1.091 325 V CA -0.367 61.958 62.300 0.041 0.000 1.099 325 V CB -0.455 31.436 31.823 0.113 0.000 1.138 325 V HN 1.018 nan 8.190 nan 0.000 0.471 326 A N 0.000 122.833 122.820 0.022 0.000 2.254 326 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 326 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 326 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486