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 3ez1_1_B DATA FIRST_RESID 4 DATA SEQUENCE EASRPALDLA RQAYEAFKAR GLNLNXQRGQ PADADFDLSN GLLTVLGAED DATA SEQUENCE VRXDGLDLRN YPGGVAGLPS ARALFAGYLD VKAENVLVWN NSSLELQGLV DATA SEQUENCE LTFALLHGVR GSTGPWLSQT PKXIVTVPGY DRHFLLLQTL GFELLTVDXQ DATA SEQUENCE SDGPDVDAVE RLAGTDPSVK GILFVPTYSN PGGETISLEK ARRLAGLQAA DATA SEQUENCE APDFTIFADD AYRVHHLVEE DRAEPVNFVV LARDAGYPDR AFVFASTSKI DATA SEQUENCE TFAGAGLGFV ASSEDNIRWL SKYLGAQSIG PNKVEQARHV KFLTEYPGGL DATA SEQUENCE EGLXRDHAAI IAPKFRAVDE VLRAELGEGG EYATWTLPKG GYFISLDTAE DATA SEQUENCE PVADRVVKLA EAAGVSLTPA GATYPAGQDP HNRNLRLAPT RPPVEEVRTA DATA SEQUENCE XQVVAACIRL ATEEYRAGH 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.620 176.600 0.033 0.000 1.382 4 E CA 0.000 56.413 56.400 0.023 0.000 0.976 4 E CB 0.000 29.714 29.700 0.023 0.000 0.812 5 A N 1.559 124.396 122.820 0.027 0.000 2.444 5 A HA 0.509 4.829 4.320 0.000 0.000 0.273 5 A C -0.110 177.495 177.584 0.035 0.000 1.136 5 A CA 0.691 52.748 52.037 0.033 0.000 0.799 5 A CB 0.670 19.683 19.000 0.022 0.000 1.081 5 A HN 0.075 nan 8.150 nan 0.000 0.509 6 S N 1.342 117.068 115.700 0.043 0.000 2.647 6 S HA 0.462 4.932 4.470 0.000 0.000 0.300 6 S C 0.861 175.481 174.600 0.033 0.000 1.129 6 S CA -0.694 57.529 58.200 0.039 0.000 1.029 6 S CB 1.112 64.340 63.200 0.046 0.000 1.007 6 S HN 0.775 nan 8.310 nan 0.000 0.484 7 R N 5.153 125.669 120.500 0.025 0.000 2.062 7 R HA 0.217 4.557 4.340 0.000 0.000 0.229 7 R C -1.302 175.004 176.300 0.010 0.000 1.128 7 R CA 1.409 57.518 56.100 0.014 0.000 0.960 7 R CB -1.491 28.819 30.300 0.017 0.000 0.855 7 R HN 0.477 nan 8.270 nan 0.000 0.432 8 P HA -0.077 nan 4.420 nan 0.000 0.215 8 P C 0.770 178.082 177.300 0.021 0.000 1.153 8 P CA 2.061 65.171 63.100 0.017 0.000 0.853 8 P CB -0.207 31.506 31.700 0.021 0.000 0.788 9 A N -0.775 122.065 122.820 0.033 0.000 1.933 9 A HA -0.167 4.153 4.320 0.000 0.000 0.218 9 A C 2.120 179.724 177.584 0.033 0.000 1.175 9 A CA 1.354 53.419 52.037 0.047 0.000 0.628 9 A CB -1.608 17.438 19.000 0.077 0.000 0.814 9 A HN 0.158 nan 8.150 nan 0.000 0.444 10 L N 0.031 121.263 121.223 0.015 0.000 2.046 10 L HA -0.141 4.199 4.340 0.000 0.000 0.208 10 L C 1.558 178.415 176.870 -0.022 0.000 1.077 10 L CA 2.408 57.237 54.840 -0.017 0.000 0.747 10 L CB -0.605 41.417 42.059 -0.061 0.000 0.896 10 L HN 0.317 nan 8.230 nan 0.000 0.432 11 D N -0.547 119.846 120.400 -0.013 0.000 2.117 11 D HA -0.157 4.484 4.640 0.000 0.000 0.198 11 D C 2.342 178.646 176.300 0.007 0.000 0.982 11 D CA 1.497 55.493 54.000 -0.006 0.000 0.828 11 D CB -0.211 40.587 40.800 -0.003 0.000 0.967 11 D HN 0.352 nan 8.370 nan 0.000 0.464 12 L N 0.640 121.870 121.223 0.012 0.000 2.083 12 L HA -0.128 4.212 4.340 0.000 0.000 0.209 12 L C 2.487 179.371 176.870 0.023 0.000 1.083 12 L CA 1.061 55.910 54.840 0.015 0.000 0.752 12 L CB -0.378 41.692 42.059 0.018 0.000 0.899 12 L HN -0.019 nan 8.230 nan 0.000 0.433 13 A N 0.036 122.871 122.820 0.024 0.000 1.930 13 A HA -0.181 4.139 4.320 0.000 0.000 0.217 13 A C 2.379 180.005 177.584 0.070 0.000 1.175 13 A CA 1.294 53.351 52.037 0.034 0.000 0.627 13 A CB -0.381 18.626 19.000 0.012 0.000 0.815 13 A HN 0.295 nan 8.150 nan 0.000 0.443 14 R N -0.626 119.903 120.500 0.048 0.000 2.070 14 R HA -0.133 4.207 4.340 0.000 0.000 0.233 14 R C 2.541 178.912 176.300 0.119 0.000 1.137 14 R CA 1.756 57.906 56.100 0.082 0.000 0.945 14 R CB -0.370 29.948 30.300 0.031 0.000 0.845 14 R HN 0.666 nan 8.270 nan 0.000 0.430 15 Q N -0.045 119.789 119.800 0.058 0.000 2.096 15 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 15 Q C 2.227 178.232 176.000 0.009 0.000 0.982 15 Q CA 1.647 57.465 55.803 0.025 0.000 0.850 15 Q CB -0.192 28.546 28.738 -0.001 0.000 0.901 15 Q HN 0.376 nan 8.270 nan 0.000 0.422 16 A N 0.311 123.150 122.820 0.031 0.000 1.908 16 A HA -0.239 4.081 4.320 0.000 0.000 0.218 16 A C 1.915 179.565 177.584 0.110 0.000 1.181 16 A CA 1.535 53.581 52.037 0.015 0.000 0.627 16 A CB -0.910 18.139 19.000 0.082 0.000 0.818 16 A HN 0.535 nan 8.150 nan 0.000 0.445 17 Y N 0.680 121.035 120.300 0.092 0.000 2.181 17 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 17 Y C 2.340 178.298 175.900 0.096 0.000 1.146 17 Y CA 2.038 60.225 58.100 0.146 0.000 1.164 17 Y CB -0.083 38.425 38.460 0.080 0.000 0.982 17 Y HN 0.329 nan 8.280 nan 0.000 0.515 18 E N 0.345 120.553 120.200 0.013 0.000 2.118 18 E HA -0.224 4.126 4.350 0.000 0.000 0.195 18 E C 2.397 178.909 176.600 -0.147 0.000 0.992 18 E CA 1.124 57.473 56.400 -0.085 0.000 0.804 18 E CB -0.597 29.103 29.700 -0.000 0.000 0.741 18 E HN 0.593 nan 8.360 nan 0.000 0.458 19 A N 0.599 123.317 122.820 -0.170 0.000 1.902 19 A HA -0.163 4.158 4.320 0.000 0.000 0.217 19 A C 2.015 179.429 177.584 -0.284 0.000 1.181 19 A CA 1.237 53.118 52.037 -0.259 0.000 0.623 19 A CB -0.745 18.030 19.000 -0.373 0.000 0.818 19 A HN 0.142 nan 8.150 nan 0.000 0.443 20 F N 0.008 119.866 119.950 -0.153 0.000 2.146 20 F HA -0.043 4.485 4.527 0.000 0.000 0.298 20 F C 2.264 177.934 175.800 -0.217 0.000 1.096 20 F CA 1.595 59.496 58.000 -0.166 0.000 1.275 20 F CB -0.321 38.587 39.000 -0.153 0.000 1.008 20 F HN 0.148 nan 8.300 nan 0.000 0.480 21 K N 0.619 120.912 120.400 -0.177 0.000 2.063 21 K HA -0.172 4.148 4.320 0.000 0.000 0.208 21 K C 2.163 178.694 176.600 -0.114 0.000 1.048 21 K CA 1.236 57.383 56.287 -0.233 0.000 0.928 21 K CB -0.347 31.910 32.500 -0.406 0.000 0.713 21 K HN 0.227 nan 8.250 nan 0.000 0.442 22 A N 1.367 124.124 122.820 -0.105 0.000 2.125 22 A HA -0.140 4.181 4.320 0.000 0.000 0.219 22 A C 1.892 179.448 177.584 -0.047 0.000 1.156 22 A CA 1.062 53.057 52.037 -0.070 0.000 0.671 22 A CB -0.378 18.576 19.000 -0.077 0.000 0.794 22 A HN 0.346 nan 8.150 nan 0.000 0.459 23 R N -1.166 119.314 120.500 -0.034 0.000 2.189 23 R HA 0.057 4.397 4.340 0.000 0.000 0.223 23 R C 1.302 177.597 176.300 -0.009 0.000 1.092 23 R CA 0.527 56.620 56.100 -0.011 0.000 0.989 23 R CB -0.384 29.930 30.300 0.025 0.000 0.876 23 R HN 0.704 nan 8.270 nan 0.000 0.457 24 G N 1.726 110.517 108.800 -0.015 0.000 2.314 24 G HA2 -0.263 3.697 3.960 0.000 0.000 0.292 24 G HA3 -0.263 3.697 3.960 0.000 0.000 0.292 24 G C 0.038 174.935 174.900 -0.005 0.000 1.059 24 G CA -0.105 44.987 45.100 -0.012 0.000 0.982 24 G HN 0.130 nan 8.290 nan 0.000 0.505 25 L N -0.589 120.632 121.223 -0.004 0.000 2.476 25 L HA 0.396 4.737 4.340 0.000 0.000 0.255 25 L C 1.306 178.174 176.870 -0.003 0.000 1.218 25 L CA -0.241 54.598 54.840 -0.002 0.000 0.819 25 L CB 0.582 42.640 42.059 -0.002 0.000 1.119 25 L HN 0.362 nan 8.230 nan 0.000 0.485 26 N N 0.890 119.588 118.700 -0.003 0.000 2.639 26 N HA 0.282 5.023 4.740 0.000 0.000 0.265 26 N C -1.277 174.232 175.510 -0.002 0.000 1.689 26 N CA -0.134 52.916 53.050 -0.001 0.000 0.813 26 N CB 0.558 39.046 38.487 0.003 0.000 1.353 26 N HN 0.413 nan 8.380 nan 0.000 0.510 27 L N 0.271 121.489 121.223 -0.009 0.000 2.400 27 L HA 0.578 4.919 4.340 0.000 0.000 0.264 27 L C 0.324 177.188 176.870 -0.010 0.000 1.061 27 L CA -0.757 54.074 54.840 -0.014 0.000 0.799 27 L CB 1.353 43.394 42.059 -0.030 0.000 1.240 27 L HN 0.273 nan 8.230 nan 0.000 0.461 31 R N 1.844 122.418 120.500 0.124 0.000 2.345 31 R HA 0.345 4.685 4.340 0.000 0.000 0.331 31 R C 0.417 176.809 176.300 0.153 0.000 1.067 31 R CA 0.549 56.732 56.100 0.139 0.000 0.962 31 R CB 0.605 30.967 30.300 0.103 0.000 0.987 31 R HN 0.298 nan 8.270 nan 0.000 0.451 32 G N 3.898 112.839 108.800 0.236 0.000 3.343 32 G HA2 0.058 4.018 3.960 0.000 0.000 0.264 32 G HA3 0.058 4.018 3.960 0.000 0.000 0.264 32 G C -0.264 174.760 174.900 0.206 0.000 0.884 32 G CA -0.252 44.961 45.100 0.190 0.000 1.916 32 G HN 0.548 nan 8.290 nan 0.000 0.618 33 Q N 0.739 120.672 119.800 0.221 0.000 2.372 33 Q HA 0.348 4.688 4.340 0.000 0.000 0.273 33 Q C -2.659 173.512 176.000 0.285 0.000 1.078 33 Q CA -2.060 53.901 55.803 0.264 0.000 0.806 33 Q CB 3.149 32.035 28.738 0.246 0.000 1.332 33 Q HN 0.142 nan 8.270 nan 0.000 0.435 34 P HA 0.091 nan 4.420 nan 0.000 0.273 34 P C -1.029 176.110 177.300 -0.268 0.000 1.250 34 P CA -0.102 62.989 63.100 -0.015 0.000 0.793 34 P CB 0.470 32.029 31.700 -0.235 0.000 1.011 35 A N 0.887 123.548 122.820 -0.265 0.000 2.259 35 A HA 0.161 4.481 4.320 0.000 0.000 0.278 35 A C 1.195 178.627 177.584 -0.254 0.000 1.107 35 A CA -0.080 51.854 52.037 -0.170 0.000 0.828 35 A CB -0.410 18.534 19.000 -0.095 0.000 1.111 35 A HN 0.495 nan 8.150 nan 0.000 0.498 36 D N 0.092 120.498 120.400 0.010 0.000 2.144 36 D HA -0.101 4.540 4.640 0.000 0.000 0.199 36 D C 2.152 178.498 176.300 0.076 0.000 0.984 36 D CA 1.813 55.910 54.000 0.161 0.000 0.834 36 D CB -0.410 40.479 40.800 0.149 0.000 0.955 36 D HN 0.590 nan 8.370 nan 0.000 0.465 37 A N 1.230 124.048 122.820 -0.005 0.000 1.978 37 A HA -0.199 4.122 4.320 0.000 0.000 0.220 37 A C 1.822 179.358 177.584 -0.080 0.000 1.170 37 A CA 1.604 53.628 52.037 -0.021 0.000 0.636 37 A CB -0.276 18.703 19.000 -0.034 0.000 0.810 37 A HN 0.079 nan 8.150 nan 0.000 0.448 38 D N -0.625 119.665 120.400 -0.184 0.000 2.097 38 D HA -0.109 4.531 4.640 0.000 0.000 0.197 38 D C 1.601 177.857 176.300 -0.074 0.000 0.984 38 D CA 1.201 55.036 54.000 -0.274 0.000 0.826 38 D CB -0.427 40.238 40.800 -0.224 0.000 0.973 38 D HN 0.468 nan 8.370 nan 0.000 0.460 39 F N 1.834 121.888 119.950 0.173 0.000 2.216 39 F HA -0.096 4.432 4.527 0.000 0.000 0.300 39 F C 2.130 178.066 175.800 0.228 0.000 1.085 39 F CA 0.587 58.741 58.000 0.257 0.000 1.326 39 F CB -0.748 38.367 39.000 0.191 0.000 1.027 39 F HN -0.148 nan 8.300 nan 0.000 0.497 40 D N 0.505 121.079 120.400 0.290 0.000 2.149 40 D HA -0.168 4.473 4.640 0.000 0.000 0.198 40 D C 2.421 178.845 176.300 0.205 0.000 0.990 40 D CA 1.090 55.212 54.000 0.204 0.000 0.839 40 D CB -0.599 40.276 40.800 0.124 0.000 0.948 40 D HN 0.245 nan 8.370 nan 0.000 0.460 41 L N 0.281 121.609 121.223 0.175 0.000 2.127 41 L HA -0.131 4.209 4.340 0.000 0.000 0.211 41 L C 1.728 178.821 176.870 0.372 0.000 1.089 41 L CA 0.963 55.944 54.840 0.234 0.000 0.757 41 L CB -0.187 41.931 42.059 0.098 0.000 0.899 41 L HN -0.096 nan 8.230 nan 0.000 0.434 42 S N -0.864 114.997 115.700 0.269 0.000 2.572 42 S HA 0.085 4.555 4.470 0.000 0.000 0.228 42 S C 1.272 175.815 174.600 -0.095 0.000 0.963 42 S CA -0.298 57.883 58.200 -0.031 0.000 0.939 42 S CB -0.107 62.916 63.200 -0.295 0.000 0.804 42 S HN 0.351 nan 8.310 nan 0.000 0.480 43 N N 2.348 121.158 118.700 0.183 0.000 2.289 43 N HA -0.068 4.672 4.740 0.000 0.000 0.184 43 N C 1.886 177.434 175.510 0.065 0.000 1.016 43 N CA 1.067 54.228 53.050 0.186 0.000 0.872 43 N CB -0.512 38.069 38.487 0.156 0.000 0.973 43 N HN 0.557 nan 8.380 nan 0.000 0.433 44 G N 0.985 109.805 108.800 0.034 0.000 2.432 44 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 44 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 44 G C 1.574 176.406 174.900 -0.114 0.000 1.135 44 G CA 0.297 45.441 45.100 0.074 0.000 0.767 44 G HN 0.254 nan 8.290 nan 0.000 0.550 45 L N 0.523 121.397 121.223 -0.583 0.000 2.079 45 L HA 0.011 4.352 4.340 0.000 0.000 0.210 45 L C 2.681 179.450 176.870 -0.167 0.000 1.081 45 L CA 1.304 55.798 54.840 -0.576 0.000 0.752 45 L CB -0.283 41.163 42.059 -1.023 0.000 0.896 45 L HN 0.227 nan 8.230 nan 0.000 0.433 46 L N -1.145 120.073 121.223 -0.008 0.000 2.131 46 L HA -0.156 4.185 4.340 0.000 0.000 0.210 46 L C 1.692 178.572 176.870 0.018 0.000 1.092 46 L CA 1.698 56.569 54.840 0.052 0.000 0.759 46 L CB -0.962 41.134 42.059 0.062 0.000 0.903 46 L HN 0.540 nan 8.230 nan 0.000 0.435 47 T N -5.898 108.664 114.554 0.014 0.000 3.145 47 T HA 0.123 4.473 4.350 0.000 0.000 0.281 47 T C 1.232 175.951 174.700 0.031 0.000 1.003 47 T CA 0.010 62.123 62.100 0.022 0.000 0.901 47 T CB 0.395 69.279 68.868 0.028 0.000 1.112 47 T HN -0.021 nan 8.240 nan 0.000 0.535 48 V N 1.165 121.098 119.914 0.032 0.000 2.358 48 V HA 0.273 4.394 4.120 0.000 0.000 0.246 48 V C 0.847 176.969 176.094 0.046 0.000 1.047 48 V CA 1.216 63.554 62.300 0.062 0.000 1.035 48 V CB -0.265 31.617 31.823 0.100 0.000 0.658 48 V HN 0.560 nan 8.190 nan 0.000 0.452 49 L N -0.401 120.841 121.223 0.030 0.000 2.360 49 L HA 0.729 5.070 4.340 0.000 0.000 0.271 49 L C 0.441 177.322 176.870 0.017 0.000 1.057 49 L CA 0.296 55.150 54.840 0.024 0.000 0.803 49 L CB 1.355 43.427 42.059 0.021 0.000 1.207 49 L HN 0.279 nan 8.230 nan 0.000 0.445 50 G N -0.326 108.482 108.800 0.014 0.000 2.911 50 G HA2 0.482 4.442 3.960 0.000 0.000 0.299 50 G HA3 0.482 4.442 3.960 0.000 0.000 0.299 50 G C 0.274 175.177 174.900 0.005 0.000 1.283 50 G CA 0.181 45.286 45.100 0.009 0.000 0.805 50 G HN 0.613 nan 8.290 nan 0.000 0.548 51 A N -0.699 122.123 122.820 0.003 0.000 2.019 51 A HA 0.056 4.377 4.320 0.000 0.000 0.219 51 A C 1.900 179.484 177.584 0.001 0.000 1.164 51 A CA 2.134 54.171 52.037 0.000 0.000 0.644 51 A CB -0.307 18.692 19.000 -0.001 0.000 0.805 51 A HN 0.449 nan 8.150 nan 0.000 0.449 52 E N 0.509 120.711 120.200 0.004 0.000 2.230 52 E HA -0.050 4.300 4.350 0.000 0.000 0.192 52 E C 0.103 176.706 176.600 0.005 0.000 0.987 52 E CA 0.672 57.075 56.400 0.004 0.000 0.841 52 E CB -0.259 29.444 29.700 0.005 0.000 0.783 52 E HN 0.584 nan 8.360 nan 0.000 0.481 53 D N 0.798 121.202 120.400 0.007 0.000 2.460 53 D HA 0.044 4.685 4.640 0.000 0.000 0.229 53 D C 1.332 177.637 176.300 0.007 0.000 1.170 53 D CA -0.023 53.983 54.000 0.009 0.000 0.827 53 D CB 0.618 41.427 40.800 0.015 0.000 0.973 53 D HN -0.071 nan 8.370 nan 0.000 0.496 54 V N 0.201 120.117 119.914 0.003 0.000 2.667 54 V HA -0.103 4.017 4.120 0.000 0.000 0.252 54 V C 1.481 177.575 176.094 0.000 0.000 1.065 54 V CA 1.215 63.515 62.300 -0.000 0.000 1.083 54 V CB -0.138 31.682 31.823 -0.005 0.000 0.692 54 V HN 0.149 nan 8.190 nan 0.000 0.468 58 G N 1.076 109.880 108.800 0.007 0.000 2.179 58 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 58 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 58 G C 0.096 175.002 174.900 0.010 0.000 1.010 58 G CA 0.562 45.667 45.100 0.008 0.000 0.736 58 G HN 0.380 nan 8.290 nan 0.000 0.513 59 L N -0.291 120.938 121.223 0.010 0.000 2.381 59 L HA 0.479 4.819 4.340 0.000 0.000 0.268 59 L C -0.522 176.352 176.870 0.007 0.000 0.997 59 L CA -1.191 53.656 54.840 0.012 0.000 0.818 59 L CB 1.919 43.988 42.059 0.016 0.000 1.310 59 L HN 0.044 nan 8.230 nan 0.000 0.416 60 D N 2.304 122.707 120.400 0.004 0.000 2.325 60 D HA 0.164 4.804 4.640 0.000 0.000 0.251 60 D C 0.904 177.200 176.300 -0.008 0.000 1.196 60 D CA 0.027 54.024 54.000 -0.004 0.000 0.866 60 D CB 1.473 42.267 40.800 -0.009 0.000 1.101 60 D HN 0.421 nan 8.370 nan 0.000 0.476 61 L N 3.658 124.876 121.223 -0.008 0.000 2.265 61 L HA -0.099 4.242 4.340 0.000 0.000 0.215 61 L C 2.226 179.078 176.870 -0.030 0.000 1.117 61 L CA 0.858 55.692 54.840 -0.010 0.000 0.782 61 L CB -0.099 41.959 42.059 -0.003 0.000 0.914 61 L HN 0.287 nan 8.230 nan 0.000 0.441 62 R N -0.899 119.576 120.500 -0.042 0.000 2.275 62 R HA 0.036 4.376 4.340 0.000 0.000 0.199 62 R C 0.555 176.784 176.300 -0.118 0.000 0.989 62 R CA -0.026 56.031 56.100 -0.071 0.000 1.016 62 R CB -0.154 30.111 30.300 -0.060 0.000 0.918 62 R HN 0.220 nan 8.270 nan 0.000 0.473 63 N N -0.787 117.855 118.700 -0.097 0.000 2.459 63 N HA 0.050 4.790 4.740 0.000 0.000 0.288 63 N C 0.324 175.790 175.510 -0.073 0.000 1.186 63 N CA -0.511 52.464 53.050 -0.125 0.000 0.917 63 N CB 0.723 39.181 38.487 -0.048 0.000 1.219 63 N HN -0.220 nan 8.380 nan 0.000 0.525 64 Y N 0.345 120.641 120.300 -0.007 0.000 2.128 64 Y HA 0.017 4.567 4.550 0.001 0.000 0.284 64 Y C -1.028 174.870 175.900 -0.004 0.000 1.154 64 Y CA 0.932 59.028 58.100 -0.008 0.000 1.149 64 Y CB -1.778 36.679 38.460 -0.005 0.000 0.976 64 Y HN 0.479 nan 8.280 nan 0.000 0.505 65 P HA 0.160 nan 4.420 nan 0.000 0.265 65 P C 0.796 178.136 177.300 0.067 0.000 1.187 65 P CA 1.724 64.879 63.100 0.092 0.000 0.766 65 P CB 0.693 32.433 31.700 0.066 0.000 0.820 66 G N 0.469 109.302 108.800 0.055 0.000 3.511 66 G HA2 0.367 4.327 3.960 0.000 0.000 0.218 66 G HA3 0.367 4.327 3.960 0.000 0.000 0.218 66 G C 0.231 175.161 174.900 0.050 0.000 1.001 66 G CA 0.689 45.818 45.100 0.047 0.000 0.877 66 G HN 0.971 nan 8.290 nan 0.000 0.450 67 G N -1.456 107.377 108.800 0.055 0.000 2.650 67 G HA2 0.217 4.177 3.960 0.000 0.000 0.686 67 G HA3 0.217 4.177 3.960 0.000 0.000 0.686 67 G C 0.604 175.559 174.900 0.092 0.000 1.205 67 G CA 0.177 45.312 45.100 0.060 0.000 0.781 67 G HN 1.384 nan 8.290 nan 0.000 0.648 68 V N 1.144 121.125 119.914 0.112 0.000 2.913 68 V HA 0.193 4.313 4.120 0.000 0.000 0.260 68 V C 2.764 179.028 176.094 0.284 0.000 1.098 68 V CA 2.992 65.420 62.300 0.214 0.000 1.121 68 V CB -0.565 31.370 31.823 0.187 0.000 0.714 68 V HN 1.962 nan 8.190 nan 0.000 0.487 69 A N -0.811 122.118 122.820 0.182 0.000 2.168 69 A HA 0.474 4.795 4.320 0.000 0.000 0.215 69 A C 1.375 179.069 177.584 0.183 0.000 1.152 69 A CA 1.228 53.374 52.037 0.183 0.000 0.716 69 A CB -0.673 18.399 19.000 0.120 0.000 0.794 69 A HN 1.452 nan 8.150 nan 0.000 0.465 70 G N -1.807 107.082 108.800 0.147 0.000 2.566 70 G HA2 -0.067 3.893 3.960 0.000 0.000 0.599 70 G HA3 -0.067 3.893 3.960 0.000 0.000 0.599 70 G C -0.436 174.510 174.900 0.077 0.000 1.292 70 G CA -0.495 44.669 45.100 0.107 0.000 0.922 70 G HN 0.547 nan 8.290 nan 0.000 0.514 71 L N 1.455 122.715 121.223 0.062 0.000 2.453 71 L HA 0.169 4.510 4.340 0.000 0.000 0.272 71 L C -0.784 176.111 176.870 0.041 0.000 1.182 71 L CA -1.144 53.723 54.840 0.045 0.000 0.858 71 L CB 1.202 43.282 42.059 0.035 0.000 1.120 71 L HN 0.422 nan 8.230 nan 0.000 0.474 72 P HA -0.152 nan 4.420 nan 0.000 0.216 72 P C 1.412 178.715 177.300 0.004 0.000 1.153 72 P CA 1.161 64.273 63.100 0.021 0.000 0.858 72 P CB 0.297 32.007 31.700 0.016 0.000 0.789 73 S N -0.814 114.882 115.700 -0.007 0.000 2.383 73 S HA -0.088 4.382 4.470 0.000 0.000 0.227 73 S C 2.018 176.573 174.600 -0.075 0.000 1.026 73 S CA 1.230 59.408 58.200 -0.037 0.000 0.981 73 S CB -0.947 62.233 63.200 -0.033 0.000 0.818 73 S HN 0.141 nan 8.310 nan 0.000 0.472 74 A N 2.047 124.844 122.820 -0.039 0.000 1.873 74 A HA -0.086 4.234 4.320 0.000 0.000 0.215 74 A C 2.124 179.710 177.584 0.003 0.000 1.186 74 A CA 1.257 53.273 52.037 -0.036 0.000 0.616 74 A CB -0.474 18.580 19.000 0.090 0.000 0.823 74 A HN 0.406 nan 8.150 nan 0.000 0.442 75 R N -0.430 120.098 120.500 0.047 0.000 2.096 75 R HA -0.081 4.260 4.340 0.000 0.000 0.235 75 R C 2.397 178.711 176.300 0.024 0.000 1.127 75 R CA 1.212 57.351 56.100 0.065 0.000 0.968 75 R CB -0.428 29.913 30.300 0.068 0.000 0.861 75 R HN 0.529 nan 8.270 nan 0.000 0.440 76 A N 1.049 123.857 122.820 -0.020 0.000 1.872 76 A HA -0.120 4.200 4.320 0.000 0.000 0.214 76 A C 2.037 179.571 177.584 -0.083 0.000 1.187 76 A CA 0.878 52.894 52.037 -0.035 0.000 0.614 76 A CB -0.448 18.529 19.000 -0.037 0.000 0.826 76 A HN 0.223 nan 8.150 nan 0.000 0.442 77 L N -1.086 120.017 121.223 -0.201 0.000 1.994 77 L HA -0.056 4.284 4.340 0.000 0.000 0.208 77 L C 1.955 178.621 176.870 -0.339 0.000 1.071 77 L CA 2.047 56.678 54.840 -0.348 0.000 0.745 77 L CB -0.976 40.710 42.059 -0.621 0.000 0.892 77 L HN 0.330 nan 8.230 nan 0.000 0.431 78 F N -0.133 119.718 119.950 -0.164 0.000 2.699 78 F HA 0.122 4.649 4.527 0.000 0.000 0.298 78 F C 2.330 178.130 175.800 0.000 0.000 1.154 78 F CA 0.557 58.408 58.000 -0.247 0.000 1.457 78 F CB -1.403 37.066 39.000 -0.884 0.000 1.106 78 F HN 0.196 nan 8.300 nan 0.000 0.585 79 A N 0.481 123.378 122.820 0.129 0.000 1.873 79 A HA -0.006 4.315 4.320 0.000 0.000 0.215 79 A C 2.637 180.305 177.584 0.138 0.000 1.186 79 A CA 1.648 53.761 52.037 0.128 0.000 0.616 79 A CB -1.447 17.595 19.000 0.069 0.000 0.823 79 A HN 0.371 nan 8.150 nan 0.000 0.442 80 G N -1.967 106.894 108.800 0.102 0.000 2.432 80 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 80 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 80 G C 1.509 176.505 174.900 0.162 0.000 1.135 80 G CA 1.228 46.385 45.100 0.095 0.000 0.767 80 G HN 0.555 nan 8.290 nan 0.000 0.550 81 Y N 0.964 121.330 120.300 0.111 0.000 2.114 81 Y HA 0.010 4.560 4.550 0.000 0.000 0.284 81 Y C 2.262 178.286 175.900 0.207 0.000 1.143 81 Y CA 1.422 59.641 58.100 0.200 0.000 1.135 81 Y CB -0.121 38.557 38.460 0.362 0.000 0.980 81 Y HN 0.080 nan 8.280 nan 0.000 0.499 82 L N 0.474 121.992 121.223 0.493 0.000 2.612 82 L HA 0.042 4.383 4.340 0.000 0.000 0.230 82 L C -0.285 176.691 176.870 0.176 0.000 1.140 82 L CA 0.467 55.513 54.840 0.343 0.000 0.896 82 L CB -0.381 41.902 42.059 0.373 0.000 1.065 82 L HN 0.182 nan 8.230 nan 0.000 0.447 83 D N 0.096 120.577 120.400 0.135 0.000 2.723 83 D HA -0.132 4.508 4.640 0.000 0.000 0.236 83 D C -0.076 176.264 176.300 0.066 0.000 1.138 83 D CA 1.130 55.176 54.000 0.075 0.000 0.676 83 D CB -1.541 39.284 40.800 0.042 0.000 1.069 83 D HN 0.311 nan 8.370 nan 0.000 0.430 84 V N -4.486 115.478 119.914 0.082 0.000 3.119 84 V HA 0.671 4.791 4.120 0.000 0.000 0.311 84 V C 0.366 176.494 176.094 0.057 0.000 1.259 84 V CA -1.151 61.187 62.300 0.063 0.000 1.067 84 V CB 2.137 34.002 31.823 0.069 0.000 1.123 84 V HN -0.092 nan 8.190 nan 0.000 0.463 85 K N -0.002 120.425 120.400 0.044 0.000 2.109 85 K HA 0.741 5.061 4.320 0.000 0.000 0.243 85 K C 1.258 177.884 176.600 0.045 0.000 1.006 85 K CA -0.091 56.218 56.287 0.037 0.000 0.917 85 K CB 1.498 34.014 32.500 0.026 0.000 1.081 85 K HN 0.841 nan 8.250 nan 0.000 0.468 86 A N 1.567 124.409 122.820 0.037 0.000 1.908 86 A HA -0.213 4.108 4.320 0.000 0.000 0.218 86 A C 1.891 179.503 177.584 0.048 0.000 1.181 86 A CA 1.875 53.937 52.037 0.041 0.000 0.627 86 A CB -0.657 18.359 19.000 0.028 0.000 0.818 86 A HN 0.911 nan 8.150 nan 0.000 0.445 87 E N 0.754 120.977 120.200 0.038 0.000 2.273 87 E HA -0.252 4.098 4.350 0.000 0.000 0.198 87 E C 1.223 177.848 176.600 0.040 0.000 1.002 87 E CA 1.746 58.168 56.400 0.037 0.000 0.828 87 E CB -0.825 28.890 29.700 0.026 0.000 0.747 87 E HN 0.805 nan 8.360 nan 0.000 0.491 88 N N 0.240 118.965 118.700 0.041 0.000 2.376 88 N HA 0.028 4.768 4.740 0.000 0.000 0.177 88 N C -0.055 175.489 175.510 0.057 0.000 1.024 88 N CA 0.314 53.385 53.050 0.035 0.000 0.893 88 N CB 0.590 39.094 38.487 0.029 0.000 0.980 88 N HN -0.071 nan 8.380 nan 0.000 0.439 89 V N 1.725 121.692 119.914 0.088 0.000 2.481 89 V HA 0.354 4.474 4.120 0.000 0.000 0.286 89 V C -0.374 175.804 176.094 0.139 0.000 1.042 89 V CA -0.743 61.635 62.300 0.130 0.000 0.928 89 V CB 1.815 33.731 31.823 0.155 0.000 0.986 89 V HN 0.110 nan 8.190 nan 0.000 0.462 90 L N 5.437 126.763 121.223 0.172 0.000 2.381 90 L HA 0.723 5.063 4.340 0.000 0.000 0.274 90 L C -1.021 176.000 176.870 0.251 0.000 0.988 90 L CA -0.386 54.572 54.840 0.195 0.000 0.824 90 L CB 1.865 44.035 42.059 0.186 0.000 1.263 90 L HN 0.461 nan 8.230 nan 0.000 0.410 91 V N 5.504 125.568 119.914 0.250 0.000 2.398 91 V HA 0.351 4.471 4.120 0.000 0.000 0.286 91 V C -0.261 176.037 176.094 0.341 0.000 1.026 91 V CA -0.373 62.074 62.300 0.245 0.000 0.868 91 V CB 1.393 33.302 31.823 0.143 0.000 0.982 91 V HN 0.872 nan 8.190 nan 0.000 0.443 92 W N 3.529 124.878 121.300 0.082 0.000 3.154 92 W HA 0.362 5.022 4.660 0.000 0.000 0.643 92 W C 0.119 176.664 176.519 0.042 0.000 2.365 92 W CA -0.236 57.151 57.345 0.069 0.000 0.978 92 W CB 1.327 30.836 29.460 0.082 0.000 3.075 92 W HN 0.522 nan 8.180 nan 0.000 0.635 93 N N 0.344 118.995 118.700 -0.081 0.000 2.982 93 N HA -0.008 4.732 4.740 0.000 0.000 0.319 93 N C 0.750 176.265 175.510 0.009 0.000 1.372 93 N CA 0.121 53.093 53.050 -0.130 0.000 0.735 93 N CB -0.852 37.487 38.487 -0.247 0.000 1.158 93 N HN 0.268 nan 8.380 nan 0.000 0.505 94 N N -0.218 118.491 118.700 0.016 0.000 2.550 94 N HA -0.060 4.680 4.740 0.000 0.000 0.186 94 N C -0.326 175.205 175.510 0.035 0.000 1.110 94 N CA 0.389 53.456 53.050 0.030 0.000 0.912 94 N CB 0.114 38.624 38.487 0.039 0.000 0.968 94 N HN 0.161 nan 8.380 nan 0.000 0.448 95 S N -0.738 114.998 115.700 0.059 0.000 2.647 95 S HA 0.321 4.792 4.470 0.000 0.000 0.300 95 S C 0.494 175.106 174.600 0.020 0.000 1.129 95 S CA -0.681 57.537 58.200 0.030 0.000 1.029 95 S CB 1.499 64.717 63.200 0.030 0.000 1.007 95 S HN 0.172 nan 8.310 nan 0.000 0.484 96 S N 4.017 119.688 115.700 -0.048 0.000 2.368 96 S HA -0.065 4.405 4.470 0.000 0.000 0.224 96 S C 1.778 176.298 174.600 -0.133 0.000 1.029 96 S CA 1.252 59.402 58.200 -0.083 0.000 0.988 96 S CB -0.466 62.635 63.200 -0.166 0.000 0.838 96 S HN 0.725 nan 8.310 nan 0.000 0.462 97 L N 2.193 123.339 121.223 -0.128 0.000 2.083 97 L HA 0.012 4.352 4.340 0.000 0.000 0.209 97 L C 2.318 179.084 176.870 -0.174 0.000 1.083 97 L CA 2.215 56.957 54.840 -0.163 0.000 0.752 97 L CB -0.831 41.162 42.059 -0.110 0.000 0.899 97 L HN 0.450 nan 8.230 nan 0.000 0.433 98 E N -0.864 119.278 120.200 -0.097 0.000 2.051 98 E HA -0.270 4.081 4.350 0.000 0.000 0.192 98 E C 2.184 178.709 176.600 -0.125 0.000 0.991 98 E CA 1.464 57.820 56.400 -0.073 0.000 0.799 98 E CB -0.220 29.501 29.700 0.036 0.000 0.748 98 E HN 0.413 nan 8.360 nan 0.000 0.449 99 L N 1.285 122.462 121.223 -0.077 0.000 2.131 99 L HA -0.190 4.150 4.340 0.000 0.000 0.210 99 L C 2.197 178.991 176.870 -0.126 0.000 1.092 99 L CA 1.670 56.473 54.840 -0.062 0.000 0.759 99 L CB -0.310 41.832 42.059 0.138 0.000 0.903 99 L HN 0.171 nan 8.230 nan 0.000 0.435 100 Q N -1.093 118.438 119.800 -0.448 0.000 2.046 100 Q HA -0.120 4.221 4.340 0.000 0.000 0.200 100 Q C 2.128 177.845 176.000 -0.471 0.000 0.975 100 Q CA 1.395 56.713 55.803 -0.809 0.000 0.836 100 Q CB -0.611 27.549 28.738 -0.963 0.000 0.896 100 Q HN 0.643 nan 8.270 nan 0.000 0.428 101 G N 0.769 109.350 108.800 -0.364 0.000 2.432 101 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 101 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 101 G C 1.385 176.056 174.900 -0.381 0.000 1.135 101 G CA 0.535 45.450 45.100 -0.308 0.000 0.767 101 G HN 0.140 nan 8.290 nan 0.000 0.550 102 L N 0.010 120.968 121.223 -0.442 0.000 2.005 102 L HA -0.057 4.283 4.340 0.000 0.000 0.207 102 L C 3.015 179.283 176.870 -1.003 0.000 1.072 102 L CA 0.511 54.886 54.840 -0.774 0.000 0.744 102 L CB -0.544 41.135 42.059 -0.633 0.000 0.895 102 L HN 0.079 nan 8.230 nan 0.000 0.433 103 V N 0.190 119.844 119.914 -0.434 0.000 2.287 103 V HA -0.306 3.814 4.120 0.000 0.000 0.248 103 V C 2.399 178.419 176.094 -0.124 0.000 1.053 103 V CA 1.779 64.010 62.300 -0.114 0.000 1.027 103 V CB -0.449 31.401 31.823 0.045 0.000 0.646 103 V HN 0.339 nan 8.190 nan 0.000 0.447 104 L N -0.422 120.650 121.223 -0.251 0.000 2.083 104 L HA -0.171 4.170 4.340 0.000 0.000 0.209 104 L C 2.597 179.379 176.870 -0.147 0.000 1.083 104 L CA 1.878 56.586 54.840 -0.220 0.000 0.752 104 L CB -0.900 40.983 42.059 -0.294 0.000 0.899 104 L HN 0.353 nan 8.230 nan 0.000 0.433 105 T N -0.453 113.924 114.554 -0.296 0.000 2.777 105 T HA -0.105 4.245 4.350 0.000 0.000 0.266 105 T C 1.576 176.117 174.700 -0.265 0.000 1.040 105 T CA 1.162 63.075 62.100 -0.311 0.000 1.141 105 T CB -0.219 68.405 68.868 -0.408 0.000 0.868 105 T HN 0.084 nan 8.240 nan 0.000 0.444 106 F N 1.848 121.691 119.950 -0.178 0.000 2.186 106 F HA 0.148 4.675 4.527 0.001 0.000 0.299 106 F C 2.624 178.372 175.800 -0.088 0.000 1.090 106 F CA 0.029 57.913 58.000 -0.193 0.000 1.307 106 F CB -1.371 37.425 39.000 -0.341 0.000 1.019 106 F HN 0.140 nan 8.300 nan 0.000 0.489 107 A N 0.289 123.145 122.820 0.061 0.000 1.902 107 A HA -0.107 4.214 4.320 0.000 0.000 0.217 107 A C 2.308 179.651 177.584 -0.401 0.000 1.181 107 A CA 1.379 53.158 52.037 -0.430 0.000 0.623 107 A CB -1.071 17.284 19.000 -1.076 0.000 0.818 107 A HN 0.373 nan 8.150 nan 0.000 0.443 108 L N -1.236 119.872 121.223 -0.191 0.000 2.027 108 L HA -0.156 4.184 4.340 0.000 0.000 0.206 108 L C 2.448 179.220 176.870 -0.163 0.000 1.074 108 L CA 0.807 55.581 54.840 -0.110 0.000 0.745 108 L CB -0.481 41.478 42.059 -0.165 0.000 0.898 108 L HN 0.285 nan 8.230 nan 0.000 0.433 109 L N -1.171 119.863 121.223 -0.314 0.000 2.072 109 L HA -0.159 4.181 4.340 0.000 0.000 0.205 109 L C 2.372 178.918 176.870 -0.539 0.000 1.079 109 L CA 1.730 56.258 54.840 -0.519 0.000 0.752 109 L CB -0.739 40.812 42.059 -0.847 0.000 0.906 109 L HN 0.315 nan 8.230 nan 0.000 0.436 110 H N -1.949 117.057 119.070 -0.106 0.000 3.017 110 H HA 0.489 5.045 4.556 0.000 0.000 0.255 110 H C 0.964 176.332 175.328 0.066 0.000 0.990 110 H CA 0.578 56.587 56.048 -0.066 0.000 1.205 110 H CB 0.388 29.943 29.762 -0.345 0.000 1.460 110 H HN 0.186 nan 8.280 nan 0.000 0.478 111 G N 1.823 110.681 108.800 0.097 0.000 2.721 111 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 111 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 111 G C 0.099 175.002 174.900 0.004 0.000 1.236 111 G CA -0.207 44.912 45.100 0.032 0.000 0.786 111 G HN 0.461 nan 8.290 nan 0.000 0.616 112 V N 1.028 120.763 119.914 -0.297 0.000 3.546 112 V HA 0.588 4.708 4.120 0.000 0.000 0.296 112 V C 2.144 177.949 176.094 -0.481 0.000 1.082 112 V CA 0.943 62.809 62.300 -0.724 0.000 1.086 112 V CB 0.834 32.298 31.823 -0.598 0.000 1.174 112 V HN 1.352 nan 8.190 nan 0.000 0.464 113 R N 1.379 121.465 120.500 -0.690 0.000 2.136 113 R HA -0.144 4.196 4.340 0.000 0.000 0.242 113 R C 1.688 177.953 176.300 -0.058 0.000 1.131 113 R CA 2.513 58.450 56.100 -0.271 0.000 0.937 113 R CB -1.135 29.048 30.300 -0.196 0.000 0.863 113 R HN 1.031 nan 8.270 nan 0.000 0.435 114 G N -0.049 108.739 108.800 -0.020 0.000 3.383 114 G HA2 0.133 4.094 3.960 0.000 0.000 0.251 114 G HA3 0.133 4.094 3.960 0.000 0.000 0.251 114 G C -0.505 174.454 174.900 0.098 0.000 1.203 114 G CA -0.308 44.824 45.100 0.053 0.000 0.852 114 G HN 0.224 nan 8.290 nan 0.000 0.531 115 S N -0.425 115.346 115.700 0.119 0.000 2.632 115 S HA 0.385 4.855 4.470 0.000 0.000 0.271 115 S C 1.339 176.026 174.600 0.145 0.000 1.260 115 S CA -0.015 58.295 58.200 0.183 0.000 1.010 115 S CB 1.466 64.833 63.200 0.278 0.000 0.965 115 S HN 0.364 nan 8.310 nan 0.000 0.534 116 T N -1.787 112.852 114.554 0.142 0.000 3.176 116 T HA 0.577 4.927 4.350 0.000 0.000 0.263 116 T C 0.440 175.211 174.700 0.117 0.000 1.021 116 T CA 0.020 62.186 62.100 0.110 0.000 0.905 116 T CB -0.278 68.640 68.868 0.084 0.000 1.057 116 T HN 0.953 nan 8.240 nan 0.000 0.558 117 G N 1.345 110.238 108.800 0.156 0.000 2.321 117 G HA2 0.458 4.418 3.960 0.000 0.000 0.298 117 G HA3 0.458 4.418 3.960 0.000 0.000 0.298 117 G C -3.469 171.557 174.900 0.211 0.000 1.385 117 G CA -1.099 44.093 45.100 0.152 0.000 0.856 117 G HN 0.026 nan 8.290 nan 0.000 0.584 118 P HA 0.231 nan 4.420 nan 0.000 0.275 118 P C 0.203 177.667 177.300 0.273 0.000 1.227 118 P CA -0.354 62.849 63.100 0.171 0.000 0.781 118 P CB 0.606 32.344 31.700 0.063 0.000 0.906 119 W N 2.033 123.336 121.300 0.005 0.000 2.374 119 W HA -0.044 4.616 4.660 0.000 0.000 0.288 119 W C 2.084 178.540 176.519 -0.106 0.000 1.218 119 W CA 0.460 57.795 57.345 -0.017 0.000 1.245 119 W CB -1.634 27.846 29.460 0.032 0.000 1.126 119 W HN 0.347 nan 8.180 nan 0.000 0.545 120 L N 1.034 122.303 121.223 0.077 0.000 2.079 120 L HA -0.239 4.102 4.340 0.000 0.000 0.210 120 L C 2.349 179.196 176.870 -0.038 0.000 1.081 120 L CA 2.267 57.074 54.840 -0.056 0.000 0.752 120 L CB -0.602 41.405 42.059 -0.088 0.000 0.896 120 L HN 0.005 nan 8.230 nan 0.000 0.433 121 S N -2.066 113.636 115.700 0.003 0.000 2.593 121 S HA -0.026 4.445 4.470 0.000 0.000 0.217 121 S C 1.334 175.935 174.600 0.002 0.000 0.966 121 S CA 0.007 58.208 58.200 0.001 0.000 0.914 121 S CB -0.021 63.188 63.200 0.016 0.000 0.776 121 S HN 0.632 nan 8.310 nan 0.000 0.523 122 Q N 1.849 121.651 119.800 0.003 0.000 2.188 122 Q HA 0.150 4.491 4.340 0.000 0.000 0.212 122 Q C -0.220 175.759 176.000 -0.035 0.000 0.846 122 Q CA 0.298 56.094 55.803 -0.012 0.000 0.989 122 Q CB 0.457 29.188 28.738 -0.011 0.000 1.114 122 Q HN 0.806 nan 8.270 nan 0.000 0.488 123 T N -0.422 114.107 114.554 -0.042 0.000 3.580 123 T HA -0.115 4.236 4.350 0.000 0.000 0.402 123 T C -2.479 172.193 174.700 -0.046 0.000 0.765 123 T CA -0.238 61.834 62.100 -0.046 0.000 2.064 123 T CB -1.547 67.303 68.868 -0.030 0.000 1.724 123 T HN 0.150 nan 8.240 nan 0.000 0.719 124 P HA 0.547 nan 4.420 nan 0.000 0.276 124 P C -0.042 177.323 177.300 0.109 0.000 1.235 124 P CA -0.233 62.854 63.100 -0.022 0.000 0.772 124 P CB 0.992 32.642 31.700 -0.083 0.000 0.871 128 V N 1.034 120.982 119.914 0.056 0.000 3.074 128 V HA 0.900 5.021 4.120 0.000 0.000 0.314 128 V C -0.099 176.063 176.094 0.113 0.000 1.117 128 V CA -0.659 61.719 62.300 0.131 0.000 1.014 128 V CB 1.905 33.892 31.823 0.274 0.000 1.057 128 V HN 0.813 nan 8.190 nan 0.000 0.438 129 T N 0.494 115.150 114.554 0.170 0.000 2.794 129 T HA 0.770 5.121 4.350 0.000 0.000 0.280 129 T C -0.294 174.467 174.700 0.102 0.000 0.987 129 T CA -0.355 61.807 62.100 0.103 0.000 0.993 129 T CB 1.067 70.001 68.868 0.109 0.000 0.939 129 T HN 1.862 nan 8.240 nan 0.000 0.449 130 V N 0.289 120.178 119.914 -0.043 0.000 2.540 130 V HA 0.750 4.870 4.120 0.000 0.000 0.302 130 V C -2.999 172.951 176.094 -0.240 0.000 1.035 130 V CA -2.966 59.166 62.300 -0.281 0.000 0.873 130 V CB 1.154 32.635 31.823 -0.569 0.000 0.992 130 V HN 0.708 nan 8.190 nan 0.000 0.428 131 P HA 0.512 nan 4.420 nan 0.000 0.271 131 P C 0.264 177.547 177.300 -0.028 0.000 1.220 131 P CA 0.568 63.489 63.100 -0.299 0.000 0.768 131 P CB 1.173 32.828 31.700 -0.075 0.000 0.848 132 G N 1.405 110.281 108.800 0.127 0.000 3.251 132 G HA2 0.385 4.346 3.960 0.000 0.000 0.248 132 G HA3 0.385 4.346 3.960 0.000 0.000 0.248 132 G C -1.697 173.251 174.900 0.079 0.000 1.320 132 G CA -0.332 44.893 45.100 0.209 0.000 0.982 132 G HN 0.336 nan 8.290 nan 0.000 0.575 133 Y N 1.687 121.773 120.300 -0.357 0.000 2.327 133 Y HA 0.249 4.799 4.550 0.000 0.000 0.336 133 Y C 1.585 176.991 175.900 -0.824 0.000 1.035 133 Y CA -1.457 56.334 58.100 -0.515 0.000 1.165 133 Y CB 1.245 39.377 38.460 -0.547 0.000 1.181 133 Y HN 0.620 nan 8.280 nan 0.000 0.494 134 D N 4.120 124.250 120.400 -0.449 0.000 2.144 134 D HA -0.207 4.433 4.640 0.000 0.000 0.199 134 D C 1.397 177.343 176.300 -0.590 0.000 0.984 134 D CA 1.507 55.299 54.000 -0.348 0.000 0.834 134 D CB -0.146 40.598 40.800 -0.094 0.000 0.955 134 D HN 0.682 nan 8.370 nan 0.000 0.465 135 R N -0.572 119.270 120.500 -1.097 0.000 2.148 135 R HA -0.022 4.318 4.340 0.000 0.000 0.227 135 R C 2.381 178.274 176.300 -0.678 0.000 1.103 135 R CA 1.038 56.599 56.100 -0.898 0.000 0.983 135 R CB -0.588 29.084 30.300 -1.047 0.000 0.874 135 R HN 0.500 nan 8.270 nan 0.000 0.451 136 H N -0.428 118.157 119.070 -0.809 0.000 2.357 136 H HA -0.094 4.462 4.556 0.000 0.000 0.301 136 H C 1.608 176.725 175.328 -0.351 0.000 1.082 136 H CA 1.322 57.054 56.048 -0.527 0.000 1.342 136 H CB 0.034 29.500 29.762 -0.494 0.000 1.389 136 H HN 0.107 nan 8.280 nan 0.000 0.511 137 F N 0.036 119.959 119.950 -0.045 0.000 2.146 137 F HA -0.124 4.403 4.527 0.000 0.000 0.298 137 F C 2.317 178.081 175.800 -0.061 0.000 1.096 137 F CA 0.398 58.370 58.000 -0.046 0.000 1.275 137 F CB -0.947 38.033 39.000 -0.033 0.000 1.008 137 F HN 0.101 nan 8.300 nan 0.000 0.480 138 L N 0.038 121.294 121.223 0.055 0.000 2.042 138 L HA -0.157 4.183 4.340 0.000 0.000 0.210 138 L C 2.229 179.080 176.870 -0.032 0.000 1.076 138 L CA 1.416 56.252 54.840 -0.007 0.000 0.749 138 L CB -1.020 40.996 42.059 -0.073 0.000 0.893 138 L HN 0.158 nan 8.230 nan 0.000 0.432 139 L N -0.902 120.272 121.223 -0.081 0.000 1.994 139 L HA -0.188 4.152 4.340 0.000 0.000 0.208 139 L C 2.326 179.178 176.870 -0.030 0.000 1.071 139 L CA 1.894 56.682 54.840 -0.087 0.000 0.745 139 L CB -0.685 41.289 42.059 -0.142 0.000 0.892 139 L HN 0.290 nan 8.230 nan 0.000 0.431 140 L N -1.016 120.199 121.223 -0.013 0.000 2.017 140 L HA -0.237 4.103 4.340 0.000 0.000 0.208 140 L C 2.644 179.632 176.870 0.197 0.000 1.073 140 L CA 1.503 56.392 54.840 0.081 0.000 0.745 140 L CB -0.614 41.420 42.059 -0.042 0.000 0.894 140 L HN 0.378 nan 8.230 nan 0.000 0.432 141 Q N -0.882 118.987 119.800 0.115 0.000 2.167 141 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 141 Q C 2.158 178.182 176.000 0.041 0.000 0.970 141 Q CA 1.784 57.637 55.803 0.084 0.000 0.855 141 Q CB -0.155 28.621 28.738 0.063 0.000 0.911 141 Q HN 0.494 nan 8.270 nan 0.000 0.438 142 T N 1.292 115.860 114.554 0.023 0.000 2.737 142 T HA -0.065 4.285 4.350 0.000 0.000 0.265 142 T C 1.712 176.400 174.700 -0.020 0.000 1.038 142 T CA 0.827 62.922 62.100 -0.009 0.000 1.144 142 T CB -0.106 68.745 68.868 -0.027 0.000 0.866 142 T HN 0.200 nan 8.240 nan 0.000 0.434 143 L N 0.394 121.619 121.223 0.003 0.000 2.465 143 L HA 0.183 4.524 4.340 0.000 0.000 0.224 143 L C 1.779 178.566 176.870 -0.138 0.000 1.145 143 L CA 0.602 55.420 54.840 -0.036 0.000 0.834 143 L CB -0.461 41.624 42.059 0.045 0.000 0.944 143 L HN 0.542 nan 8.230 nan 0.000 0.451 144 G N -0.733 108.010 108.800 -0.096 0.000 2.145 144 G HA2 -0.237 3.723 3.960 0.000 0.000 0.176 144 G HA3 -0.237 3.723 3.960 0.000 0.000 0.176 144 G C -0.154 174.611 174.900 -0.226 0.000 1.013 144 G CA -0.740 44.262 45.100 -0.162 0.000 0.689 144 G HN 0.103 nan 8.290 nan 0.000 0.506 145 F N 1.074 121.012 119.950 -0.020 0.000 2.408 145 F HA 0.542 5.069 4.527 0.000 0.000 0.344 145 F C 0.780 176.570 175.800 -0.016 0.000 1.112 145 F CA -0.762 57.229 58.000 -0.015 0.000 1.096 145 F CB 1.395 40.381 39.000 -0.024 0.000 1.129 145 F HN 0.151 nan 8.300 nan 0.000 0.486 146 E N 4.050 124.351 120.200 0.170 0.000 2.289 146 E HA 0.333 4.683 4.350 0.000 0.000 0.278 146 E C -1.180 175.476 176.600 0.094 0.000 1.032 146 E CA -0.495 55.959 56.400 0.091 0.000 0.854 146 E CB 0.744 30.472 29.700 0.047 0.000 1.046 146 E HN 0.572 nan 8.360 nan 0.000 0.409 147 L N 5.795 127.050 121.223 0.054 0.000 2.276 147 L HA 0.323 4.663 4.340 0.000 0.000 0.286 147 L C -0.370 176.501 176.870 0.001 0.000 1.061 147 L CA -0.540 54.316 54.840 0.027 0.000 0.807 147 L CB 0.668 42.726 42.059 -0.001 0.000 1.177 147 L HN 0.462 nan 8.230 nan 0.000 0.429 148 L N 3.533 124.761 121.223 0.008 0.000 2.294 148 L HA 0.378 4.718 4.340 0.000 0.000 0.283 148 L C 0.414 177.283 176.870 -0.002 0.000 1.015 148 L CA -0.558 54.284 54.840 0.002 0.000 0.831 148 L CB 1.712 43.780 42.059 0.015 0.000 1.217 148 L HN 0.623 nan 8.230 nan 0.000 0.420 149 T N 0.559 115.103 114.554 -0.016 0.000 2.897 149 T HA 0.578 4.928 4.350 0.000 0.000 0.294 149 T C -0.025 174.676 174.700 0.000 0.000 1.004 149 T CA -0.693 61.395 62.100 -0.018 0.000 1.106 149 T CB 1.701 70.547 68.868 -0.037 0.000 0.949 149 T HN 0.351 nan 8.240 nan 0.000 0.520 150 V N -0.663 119.251 119.914 0.000 0.000 2.823 150 V HA 0.636 4.756 4.120 0.000 0.000 0.312 150 V C -0.695 175.400 176.094 0.001 0.000 1.072 150 V CA -1.196 61.104 62.300 -0.001 0.000 0.937 150 V CB 1.831 33.643 31.823 -0.018 0.000 1.013 150 V HN 0.844 nan 8.190 nan 0.000 0.430 154 S N 0.441 116.163 115.700 0.037 0.000 2.400 154 S HA -0.143 4.327 4.470 0.000 0.000 0.232 154 S C 0.774 175.407 174.600 0.055 0.000 1.025 154 S CA 2.343 60.571 58.200 0.046 0.000 0.993 154 S CB -0.092 63.127 63.200 0.033 0.000 0.808 154 S HN 0.657 nan 8.310 nan 0.000 0.478 155 D N -0.715 119.714 120.400 0.048 0.000 2.559 155 D HA 0.449 5.089 4.640 0.000 0.000 0.234 155 D C 0.665 177.003 176.300 0.063 0.000 1.226 155 D CA 0.395 54.427 54.000 0.052 0.000 0.830 155 D CB -0.106 40.717 40.800 0.038 0.000 1.028 155 D HN 0.461 nan 8.370 nan 0.000 0.492 156 G N 0.330 109.173 108.800 0.073 0.000 2.353 156 G HA2 0.007 3.968 3.960 0.000 0.000 0.615 156 G HA3 0.007 3.968 3.960 0.000 0.000 0.615 156 G C -3.105 171.804 174.900 0.014 0.000 1.280 156 G CA -1.006 44.140 45.100 0.077 0.000 1.000 156 G HN 0.086 nan 8.290 nan 0.000 0.516 157 P HA 0.300 nan 4.420 nan 0.000 0.273 157 P C -0.583 176.673 177.300 -0.073 0.000 1.250 157 P CA -0.210 62.824 63.100 -0.111 0.000 0.793 157 P CB 0.487 32.016 31.700 -0.286 0.000 1.011 158 D N 0.418 120.785 120.400 -0.055 0.000 2.416 158 D HA 0.014 4.654 4.640 0.000 0.000 0.240 158 D C 0.935 177.205 176.300 -0.050 0.000 1.250 158 D CA 0.166 54.145 54.000 -0.035 0.000 0.967 158 D CB -0.424 40.366 40.800 -0.016 0.000 1.059 158 D HN -0.119 nan 8.370 nan 0.000 0.512 159 V N 3.480 123.364 119.914 -0.050 0.000 2.490 159 V HA -0.193 3.927 4.120 0.000 0.000 0.250 159 V C 1.875 177.943 176.094 -0.044 0.000 1.061 159 V CA 1.401 63.669 62.300 -0.053 0.000 1.064 159 V CB -0.311 31.490 31.823 -0.037 0.000 0.670 159 V HN 0.549 nan 8.190 nan 0.000 0.461 160 D N 0.905 121.286 120.400 -0.032 0.000 2.104 160 D HA -0.194 4.446 4.640 0.000 0.000 0.194 160 D C 2.266 178.546 176.300 -0.033 0.000 0.994 160 D CA 1.866 55.849 54.000 -0.029 0.000 0.830 160 D CB -0.121 40.668 40.800 -0.019 0.000 0.959 160 D HN 0.480 nan 8.370 nan 0.000 0.452 161 A N 0.858 123.662 122.820 -0.027 0.000 1.933 161 A HA -0.119 4.201 4.320 0.000 0.000 0.218 161 A C 2.584 180.150 177.584 -0.030 0.000 1.175 161 A CA 1.071 53.094 52.037 -0.023 0.000 0.628 161 A CB -0.655 18.337 19.000 -0.014 0.000 0.814 161 A HN 0.140 nan 8.150 nan 0.000 0.444 162 V N 0.086 119.977 119.914 -0.039 0.000 2.358 162 V HA -0.252 3.868 4.120 0.000 0.000 0.246 162 V C 2.364 178.411 176.094 -0.077 0.000 1.047 162 V CA 2.190 64.468 62.300 -0.036 0.000 1.035 162 V CB -0.827 30.974 31.823 -0.038 0.000 0.658 162 V HN 0.626 nan 8.190 nan 0.000 0.452 163 E N -0.167 119.978 120.200 -0.093 0.000 2.110 163 E HA -0.241 4.109 4.350 0.000 0.000 0.193 163 E C 2.413 178.950 176.600 -0.106 0.000 0.988 163 E CA 1.130 57.454 56.400 -0.126 0.000 0.804 163 E CB -0.151 29.491 29.700 -0.097 0.000 0.745 163 E HN 0.468 nan 8.360 nan 0.000 0.458 164 R N 0.861 121.320 120.500 -0.069 0.000 2.066 164 R HA -0.099 4.241 4.340 0.000 0.000 0.232 164 R C 2.335 178.605 176.300 -0.050 0.000 1.131 164 R CA 0.916 56.984 56.100 -0.052 0.000 0.955 164 R CB -0.110 30.169 30.300 -0.034 0.000 0.851 164 R HN 0.126 nan 8.270 nan 0.000 0.432 165 L N 0.023 121.221 121.223 -0.040 0.000 2.056 165 L HA -0.067 4.273 4.340 0.000 0.000 0.207 165 L C 2.570 179.421 176.870 -0.031 0.000 1.078 165 L CA 1.298 56.125 54.840 -0.022 0.000 0.749 165 L CB -0.370 41.691 42.059 0.004 0.000 0.901 165 L HN 0.319 nan 8.230 nan 0.000 0.433 166 A N -0.218 122.554 122.820 -0.081 0.000 2.072 166 A HA 0.070 4.390 4.320 0.000 0.000 0.216 166 A C 2.329 179.791 177.584 -0.203 0.000 1.156 166 A CA 1.018 52.954 52.037 -0.169 0.000 0.701 166 A CB -0.768 17.930 19.000 -0.503 0.000 0.816 166 A HN 0.404 nan 8.150 nan 0.000 0.458 167 G N -0.699 108.003 108.800 -0.162 0.000 2.402 167 G HA2 -0.079 3.882 3.960 0.000 0.000 0.216 167 G HA3 -0.079 3.882 3.960 0.000 0.000 0.216 167 G C 1.510 176.359 174.900 -0.086 0.000 1.162 167 G CA 1.731 46.752 45.100 -0.133 0.000 0.777 167 G HN 0.434 nan 8.290 nan 0.000 0.539 168 T N -0.329 114.188 114.554 -0.063 0.000 2.925 168 T HA 0.086 4.437 4.350 0.000 0.000 0.245 168 T C 0.551 175.230 174.700 -0.034 0.000 1.025 168 T CA 0.362 62.437 62.100 -0.042 0.000 1.149 168 T CB 0.040 68.889 68.868 -0.032 0.000 0.866 168 T HN 0.122 nan 8.240 nan 0.000 0.437 169 D N 2.030 122.412 120.400 -0.031 0.000 2.316 169 D HA 0.224 4.864 4.640 0.000 0.000 0.245 169 D C -1.885 174.402 176.300 -0.023 0.000 1.171 169 D CA -2.444 51.542 54.000 -0.022 0.000 0.856 169 D CB 1.771 42.562 40.800 -0.016 0.000 1.090 169 D HN -0.008 nan 8.370 nan 0.000 0.476 170 P HA -0.092 nan 4.420 nan 0.000 0.226 170 P C 1.165 178.433 177.300 -0.055 0.000 1.153 170 P CA 0.693 63.776 63.100 -0.029 0.000 0.777 170 P CB 0.151 31.838 31.700 -0.022 0.000 0.794 171 S N -1.515 114.154 115.700 -0.051 0.000 2.474 171 S HA -0.033 4.437 4.470 0.000 0.000 0.235 171 S C 1.001 175.555 174.600 -0.076 0.000 0.997 171 S CA 0.253 58.409 58.200 -0.074 0.000 0.949 171 S CB -1.329 61.845 63.200 -0.043 0.000 0.766 171 S HN -0.076 nan 8.310 nan 0.000 0.517 172 V N 3.533 123.433 119.914 -0.024 0.000 2.359 172 V HA 0.153 4.274 4.120 0.000 0.000 0.248 172 V C 1.001 177.107 176.094 0.020 0.000 1.091 172 V CA -0.022 62.295 62.300 0.028 0.000 1.103 172 V CB 0.040 31.915 31.823 0.088 0.000 1.176 172 V HN 0.332 nan 8.190 nan 0.000 0.488 173 K N 3.007 123.288 120.400 -0.198 0.000 2.418 173 K HA 0.269 4.590 4.320 0.000 0.000 0.195 173 K C 0.895 177.160 176.600 -0.559 0.000 1.035 173 K CA 0.648 56.615 56.287 -0.534 0.000 1.003 173 K CB 0.630 32.344 32.500 -1.310 0.000 0.793 173 K HN 0.806 nan 8.250 nan 0.000 0.494 174 G N 0.234 108.726 108.800 -0.513 0.000 2.321 174 G HA2 0.305 4.266 3.960 0.000 0.000 0.296 174 G HA3 0.305 4.266 3.960 0.000 0.000 0.296 174 G C -1.864 172.822 174.900 -0.358 0.000 1.287 174 G CA -0.807 43.768 45.100 -0.875 0.000 0.846 174 G HN 0.045 nan 8.290 nan 0.000 0.508 175 I N -0.008 120.437 120.570 -0.209 0.000 2.545 175 I HA 0.782 4.952 4.170 0.000 0.000 0.292 175 I C -1.367 174.863 176.117 0.188 0.000 1.040 175 I CA -1.268 60.057 61.300 0.042 0.000 1.068 175 I CB 1.868 39.922 38.000 0.091 0.000 1.251 175 I HN 0.580 nan 8.210 nan 0.000 0.424 176 L N 8.888 130.188 121.223 0.129 0.000 2.372 176 L HA 0.618 4.958 4.340 0.000 0.000 0.273 176 L C -1.567 175.353 176.870 0.084 0.000 0.989 176 L CA -0.446 54.415 54.840 0.035 0.000 0.841 176 L CB 1.067 42.966 42.059 -0.267 0.000 1.225 176 L HN 0.692 nan 8.230 nan 0.000 0.414 177 F N 3.489 123.354 119.950 -0.140 0.000 2.745 177 F HA 0.697 5.224 4.527 0.000 0.000 0.316 177 F C -1.768 174.036 175.800 0.006 0.000 1.155 177 F CA -1.162 56.803 58.000 -0.058 0.000 0.937 177 F CB 1.145 40.144 39.000 -0.000 0.000 1.361 177 F HN -0.093 nan 8.300 nan 0.000 0.472 178 V N 2.780 122.684 119.914 -0.017 0.000 2.311 178 V HA 0.323 4.444 4.120 0.000 0.000 0.275 178 V C -1.674 174.407 176.094 -0.021 0.000 1.022 178 V CA -1.229 61.033 62.300 -0.063 0.000 0.830 178 V CB 1.011 32.921 31.823 0.146 0.000 1.012 178 V HN 0.751 nan 8.190 nan 0.000 0.452 179 P HA 0.024 nan 4.420 nan 0.000 0.227 179 P C 0.445 177.820 177.300 0.124 0.000 1.161 179 P CA 0.614 63.781 63.100 0.112 0.000 0.788 179 P CB 0.436 32.242 31.700 0.177 0.000 0.822 180 T N 0.828 115.411 114.554 0.048 0.000 2.847 180 T HA 0.330 4.680 4.350 0.000 0.000 0.291 180 T C -1.067 173.642 174.700 0.015 0.000 0.998 180 T CA -0.277 61.761 62.100 -0.103 0.000 0.967 180 T CB 0.235 69.013 68.868 -0.150 0.000 0.954 180 T HN -0.096 nan 8.240 nan 0.000 0.441 181 Y N 0.353 120.729 120.300 0.126 0.000 3.001 181 Y HA -0.208 4.343 4.550 0.000 0.000 0.187 181 Y C 1.173 177.124 175.900 0.085 0.000 1.462 181 Y CA -0.117 58.028 58.100 0.076 0.000 0.936 181 Y CB -2.551 35.914 38.460 0.010 0.000 1.337 181 Y HN 0.703 nan 8.280 nan 0.000 0.428 182 S N 0.740 116.582 115.700 0.236 0.000 2.559 182 S HA 0.084 4.554 4.470 0.000 0.000 0.282 182 S C 0.458 175.149 174.600 0.152 0.000 1.336 182 S CA -0.332 57.995 58.200 0.211 0.000 1.037 182 S CB 0.402 63.726 63.200 0.206 0.000 0.853 182 S HN 0.508 nan 8.310 nan 0.000 0.523 183 N N 2.912 121.680 118.700 0.114 0.000 2.426 183 N HA 0.394 5.134 4.740 0.000 0.000 0.257 183 N C -1.766 173.719 175.510 -0.043 0.000 1.002 183 N CA -2.233 50.797 53.050 -0.032 0.000 0.942 183 N CB 1.636 39.989 38.487 -0.223 0.000 1.112 183 N HN 0.378 nan 8.380 nan 0.000 0.499 184 P HA 0.185 nan 4.420 nan 0.000 0.259 184 P C 0.981 178.356 177.300 0.126 0.000 1.233 184 P CA 0.202 63.300 63.100 -0.003 0.000 0.827 184 P CB 0.376 32.056 31.700 -0.034 0.000 1.154 185 G N 0.613 109.482 108.800 0.116 0.000 2.509 185 G HA2 0.061 4.021 3.960 0.000 0.000 0.218 185 G HA3 0.061 4.021 3.960 0.000 0.000 0.218 185 G C 1.282 176.278 174.900 0.160 0.000 1.124 185 G CA 0.585 45.767 45.100 0.135 0.000 0.776 185 G HN 0.423 nan 8.290 nan 0.000 0.547 186 G N -0.246 108.661 108.800 0.177 0.000 2.179 186 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 186 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 186 G C -0.014 175.030 174.900 0.239 0.000 1.010 186 G CA 0.444 45.675 45.100 0.219 0.000 0.736 186 G HN 0.577 nan 8.290 nan 0.000 0.513 187 E N 0.820 121.130 120.200 0.183 0.000 2.289 187 E HA 0.539 4.890 4.350 0.000 0.000 0.278 187 E C 0.399 177.082 176.600 0.137 0.000 1.032 187 E CA 0.094 56.585 56.400 0.151 0.000 0.854 187 E CB 0.981 30.756 29.700 0.126 0.000 1.046 187 E HN 0.139 nan 8.360 nan 0.000 0.409 188 T N 3.043 117.646 114.554 0.082 0.000 2.829 188 T HA 0.319 4.669 4.350 0.000 0.000 0.282 188 T C 0.351 175.098 174.700 0.080 0.000 0.990 188 T CA -0.651 61.459 62.100 0.016 0.000 1.028 188 T CB 0.530 69.317 68.868 -0.135 0.000 0.951 188 T HN 0.405 nan 8.240 nan 0.000 0.460 189 I N 3.697 124.355 120.570 0.147 0.000 2.648 189 I HA 0.128 4.298 4.170 0.000 0.000 0.284 189 I C 0.954 177.128 176.117 0.095 0.000 1.153 189 I CA -0.097 61.313 61.300 0.184 0.000 1.426 189 I CB 0.577 38.808 38.000 0.385 0.000 1.381 189 I HN 0.749 nan 8.210 nan 0.000 0.571 190 S N 6.559 122.303 115.700 0.072 0.000 2.603 190 S HA 0.071 4.541 4.470 0.000 0.000 0.268 190 S C 0.795 175.407 174.600 0.021 0.000 1.317 190 S CA -0.763 57.459 58.200 0.036 0.000 1.012 190 S CB 1.563 64.782 63.200 0.031 0.000 0.926 190 S HN 0.718 nan 8.310 nan 0.000 0.539 191 L N 1.792 123.013 121.223 -0.004 0.000 2.046 191 L HA 0.049 4.390 4.340 0.000 0.000 0.208 191 L C 2.964 179.832 176.870 -0.004 0.000 1.077 191 L CA 2.682 57.508 54.840 -0.025 0.000 0.747 191 L CB -1.759 40.282 42.059 -0.029 0.000 0.896 191 L HN 1.026 nan 8.230 nan 0.000 0.432 192 E N -0.063 120.142 120.200 0.008 0.000 2.085 192 E HA -0.297 4.053 4.350 0.000 0.000 0.194 192 E C 2.230 178.848 176.600 0.029 0.000 0.994 192 E CA 2.026 58.435 56.400 0.015 0.000 0.801 192 E CB -0.768 28.939 29.700 0.013 0.000 0.743 192 E HN 0.677 nan 8.360 nan 0.000 0.453 193 K N -0.538 119.886 120.400 0.039 0.000 2.103 193 K HA 0.180 4.500 4.320 0.000 0.000 0.204 193 K C 2.652 179.319 176.600 0.111 0.000 1.052 193 K CA 0.774 57.096 56.287 0.057 0.000 0.945 193 K CB -0.078 32.453 32.500 0.051 0.000 0.722 193 K HN 0.350 nan 8.250 nan 0.000 0.443 194 A N 1.740 124.633 122.820 0.123 0.000 1.902 194 A HA -0.170 4.150 4.320 0.000 0.000 0.217 194 A C 2.068 179.741 177.584 0.149 0.000 1.181 194 A CA 1.293 53.438 52.037 0.179 0.000 0.623 194 A CB -0.366 18.564 19.000 -0.116 0.000 0.818 194 A HN 0.190 nan 8.150 nan 0.000 0.443 195 R N -1.090 119.446 120.500 0.059 0.000 2.081 195 R HA -0.094 4.247 4.340 0.000 0.000 0.235 195 R C 2.491 178.842 176.300 0.086 0.000 1.131 195 R CA 1.601 57.738 56.100 0.061 0.000 0.960 195 R CB -0.261 30.056 30.300 0.028 0.000 0.856 195 R HN 0.568 nan 8.270 nan 0.000 0.436 196 R N 0.779 121.323 120.500 0.073 0.000 2.115 196 R HA -0.031 4.309 4.340 0.000 0.000 0.226 196 R C 2.054 178.390 176.300 0.060 0.000 1.100 196 R CA 0.929 57.061 56.100 0.053 0.000 0.980 196 R CB -0.095 30.223 30.300 0.030 0.000 0.875 196 R HN 0.174 nan 8.270 nan 0.000 0.445 197 L N -0.015 121.275 121.223 0.112 0.000 2.027 197 L HA -0.064 4.276 4.340 0.000 0.000 0.206 197 L C 2.535 179.500 176.870 0.159 0.000 1.074 197 L CA 1.235 56.154 54.840 0.132 0.000 0.745 197 L CB -0.467 41.715 42.059 0.205 0.000 0.898 197 L HN 0.324 nan 8.230 nan 0.000 0.433 198 A N -0.450 122.509 122.820 0.233 0.000 2.024 198 A HA -0.105 4.215 4.320 0.000 0.000 0.220 198 A C 1.802 179.488 177.584 0.170 0.000 1.164 198 A CA 1.742 53.919 52.037 0.232 0.000 0.643 198 A CB -0.651 18.502 19.000 0.255 0.000 0.806 198 A HN 0.475 nan 8.150 nan 0.000 0.451 199 G N -0.488 108.390 108.800 0.129 0.000 4.100 199 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 199 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 199 G C 0.059 174.993 174.900 0.056 0.000 1.040 199 G CA -0.016 45.186 45.100 0.170 0.000 0.829 199 G HN 0.439 nan 8.290 nan 0.000 0.505 200 L N -2.313 118.860 121.223 -0.083 0.000 2.464 200 L HA 0.741 5.082 4.340 0.000 0.000 0.264 200 L C 0.404 177.142 176.870 -0.220 0.000 1.199 200 L CA -1.078 53.675 54.840 -0.144 0.000 0.818 200 L CB -0.452 41.487 42.059 -0.200 0.000 1.102 200 L HN 0.100 nan 8.230 nan 0.000 0.473 201 Q N 1.404 121.110 119.800 -0.157 0.000 2.402 201 Q HA 0.667 5.008 4.340 0.000 0.000 0.238 201 Q C -0.005 175.848 176.000 -0.245 0.000 1.126 201 Q CA -0.053 55.668 55.803 -0.137 0.000 0.904 201 Q CB -0.364 28.336 28.738 -0.064 0.000 1.357 201 Q HN 1.226 nan 8.270 nan 0.000 0.491 202 A N 1.427 124.044 122.820 -0.339 0.000 2.303 202 A HA 0.809 5.129 4.320 0.000 0.000 0.317 202 A C 1.398 178.867 177.584 -0.192 0.000 1.149 202 A CA 0.091 51.876 52.037 -0.421 0.000 0.822 202 A CB 0.924 19.488 19.000 -0.727 0.000 1.131 202 A HN 1.468 nan 8.150 nan 0.000 0.493 203 A N 1.921 124.656 122.820 -0.141 0.000 1.873 203 A HA 0.364 4.685 4.320 0.000 0.000 0.215 203 A C 1.528 179.099 177.584 -0.022 0.000 1.186 203 A CA 1.486 53.486 52.037 -0.062 0.000 0.616 203 A CB -0.835 18.135 19.000 -0.050 0.000 0.823 203 A HN 1.906 nan 8.150 nan 0.000 0.442 204 A N 0.433 123.252 122.820 -0.002 0.000 2.454 204 A HA 0.481 4.802 4.320 0.000 0.000 0.260 204 A C -0.942 176.682 177.584 0.067 0.000 1.106 204 A CA -0.886 51.169 52.037 0.030 0.000 0.780 204 A CB 0.152 19.165 19.000 0.022 0.000 1.044 204 A HN 0.319 nan 8.150 nan 0.000 0.498 205 P HA -0.073 nan 4.420 nan 0.000 0.229 205 P C 0.036 177.425 177.300 0.148 0.000 1.160 205 P CA 1.030 64.200 63.100 0.117 0.000 0.777 205 P CB 0.065 31.828 31.700 0.106 0.000 0.814 206 D N -0.992 119.497 120.400 0.150 0.000 2.587 206 D HA 0.010 4.650 4.640 0.000 0.000 0.233 206 D C -0.155 176.266 176.300 0.201 0.000 1.213 206 D CA -1.138 52.983 54.000 0.201 0.000 0.827 206 D CB -1.438 39.541 40.800 0.298 0.000 1.006 206 D HN 0.040 nan 8.370 nan 0.000 0.490 207 F N 1.816 121.761 119.950 -0.008 0.000 2.541 207 F HA 0.262 4.790 4.527 0.000 0.000 0.378 207 F C -0.010 175.776 175.800 -0.022 0.000 1.068 207 F CA 0.276 58.242 58.000 -0.058 0.000 1.199 207 F CB 0.592 39.513 39.000 -0.132 0.000 1.091 207 F HN -0.205 nan 8.300 nan 0.000 0.555 208 T N 7.544 121.821 114.554 -0.462 0.000 2.885 208 T HA 0.535 4.885 4.350 0.000 0.000 0.285 208 T C -0.254 174.076 174.700 -0.616 0.000 1.019 208 T CA -0.574 61.286 62.100 -0.399 0.000 1.010 208 T CB 1.429 70.105 68.868 -0.319 0.000 1.022 208 T HN 0.373 nan 8.240 nan 0.000 0.466 209 I N 2.753 123.055 120.570 -0.446 0.000 2.330 209 I HA 0.331 4.501 4.170 0.000 0.000 0.289 209 I C -0.845 175.056 176.117 -0.361 0.000 1.001 209 I CA -0.624 60.493 61.300 -0.304 0.000 1.193 209 I CB 0.741 38.610 38.000 -0.219 0.000 1.345 209 I HN 0.589 nan 8.210 nan 0.000 0.461 210 F N 5.661 125.600 119.950 -0.018 0.000 2.359 210 F HA 0.400 4.927 4.527 0.000 0.000 0.355 210 F C 0.927 176.679 175.800 -0.081 0.000 1.132 210 F CA -0.576 57.468 58.000 0.072 0.000 1.246 210 F CB 0.633 39.625 39.000 -0.014 0.000 1.569 210 F HN 0.473 nan 8.300 nan 0.000 0.561 211 A N 1.578 124.358 122.820 -0.067 0.000 2.544 211 A HA 0.118 4.439 4.320 0.000 0.000 0.301 211 A C 0.166 177.705 177.584 -0.074 0.000 1.368 211 A CA -0.420 51.401 52.037 -0.359 0.000 1.045 211 A CB -0.376 18.349 19.000 -0.458 0.000 1.129 211 A HN 0.487 nan 8.150 nan 0.000 0.540 212 D N 2.500 122.823 120.400 -0.129 0.000 2.498 212 D HA 0.049 4.689 4.640 0.000 0.000 0.229 212 D C -0.399 175.854 176.300 -0.078 0.000 1.188 212 D CA -0.002 53.987 54.000 -0.019 0.000 1.028 212 D CB 0.227 41.039 40.800 0.019 0.000 1.087 212 D HN 0.399 nan 8.370 nan 0.000 0.510 213 D N 2.469 122.840 120.400 -0.047 0.000 2.688 213 D HA 0.150 4.791 4.640 0.000 0.000 0.228 213 D C 1.014 177.247 176.300 -0.112 0.000 1.116 213 D CA -0.199 53.779 54.000 -0.036 0.000 1.023 213 D CB 0.076 40.909 40.800 0.055 0.000 1.100 213 D HN 0.405 nan 8.370 nan 0.000 0.487 214 A N 1.603 124.246 122.820 -0.295 0.000 2.119 214 A HA -0.110 4.210 4.320 0.000 0.000 0.217 214 A C 0.357 177.326 177.584 -1.025 0.000 1.153 214 A CA 0.697 52.327 52.037 -0.678 0.000 0.692 214 A CB -0.146 18.274 19.000 -0.967 0.000 0.799 214 A HN 0.434 nan 8.150 nan 0.000 0.458 215 Y N -1.307 118.862 120.300 -0.217 0.000 2.578 215 Y HA 0.365 4.915 4.550 0.000 0.000 0.317 215 Y C 1.272 177.230 175.900 0.096 0.000 0.940 215 Y CA -0.774 57.165 58.100 -0.269 0.000 1.174 215 Y CB -0.101 38.325 38.460 -0.056 0.000 1.198 215 Y HN 0.254 nan 8.280 nan 0.000 0.597 216 R N 0.763 121.395 120.500 0.219 0.000 2.062 216 R HA -0.085 4.255 4.340 0.000 0.000 0.231 216 R C 1.416 177.728 176.300 0.020 0.000 1.136 216 R CA 2.168 58.326 56.100 0.097 0.000 0.948 216 R CB -0.036 30.288 30.300 0.040 0.000 0.845 216 R HN 0.371 nan 8.270 nan 0.000 0.430 217 V N -1.749 118.212 119.914 0.079 0.000 3.376 217 V HA 0.224 4.345 4.120 0.000 0.000 0.313 217 V C -0.484 175.543 176.094 -0.112 0.000 1.393 217 V CA -0.203 62.059 62.300 -0.064 0.000 1.125 217 V CB -0.151 31.610 31.823 -0.103 0.000 1.037 217 V HN 0.171 nan 8.190 nan 0.000 0.440 218 H N 1.942 120.952 119.070 -0.100 0.000 2.799 218 H HA 0.425 4.981 4.556 0.000 0.000 0.225 218 H C 0.124 175.341 175.328 -0.185 0.000 1.904 218 H CA -0.365 55.679 56.048 -0.006 0.000 1.344 218 H CB -0.823 29.072 29.762 0.222 0.000 1.744 218 H HN 0.517 nan 8.280 nan 0.000 0.542 219 H N 1.544 120.664 119.070 0.083 0.000 2.548 219 H HA 0.093 4.650 4.556 0.000 0.000 0.331 219 H C 0.975 176.211 175.328 -0.153 0.000 1.093 219 H CA -0.181 55.831 56.048 -0.060 0.000 1.367 219 H CB 1.991 31.779 29.762 0.043 0.000 1.455 219 H HN 0.488 nan 8.280 nan 0.000 0.519 220 L N 2.215 123.333 121.223 -0.175 0.000 2.388 220 L HA 0.097 4.437 4.340 0.000 0.000 0.209 220 L C 1.076 177.875 176.870 -0.118 0.000 1.061 220 L CA 0.274 54.981 54.840 -0.222 0.000 0.834 220 L CB 0.477 42.251 42.059 -0.476 0.000 1.029 220 L HN 0.251 nan 8.230 nan 0.000 0.473 221 V N 0.489 120.351 119.914 -0.085 0.000 2.732 221 V HA -0.003 4.117 4.120 0.000 0.000 0.297 221 V C 1.092 177.176 176.094 -0.017 0.000 1.060 221 V CA 0.281 62.559 62.300 -0.037 0.000 1.038 221 V CB 1.828 33.642 31.823 -0.016 0.000 1.003 221 V HN 0.316 nan 8.190 nan 0.000 0.481 222 E N 2.350 122.538 120.200 -0.020 0.000 2.140 222 E HA -0.025 4.326 4.350 0.000 0.000 0.191 222 E C 1.316 177.890 176.600 -0.043 0.000 0.973 222 E CA 0.623 57.007 56.400 -0.026 0.000 0.829 222 E CB 0.345 30.036 29.700 -0.015 0.000 0.781 222 E HN 0.832 nan 8.360 nan 0.000 0.466 223 E N -0.008 120.173 120.200 -0.031 0.000 2.176 223 E HA -0.006 4.344 4.350 0.000 0.000 0.194 223 E C 0.400 176.984 176.600 -0.027 0.000 0.947 223 E CA 0.947 57.328 56.400 -0.032 0.000 0.960 223 E CB -0.589 29.100 29.700 -0.018 0.000 1.002 223 E HN 0.225 nan 8.360 nan 0.000 0.479 224 D N 3.235 123.632 120.400 -0.005 0.000 2.597 224 D HA 0.132 4.772 4.640 0.000 0.000 0.228 224 D C 0.297 176.622 176.300 0.042 0.000 1.120 224 D CA 0.092 54.101 54.000 0.014 0.000 1.083 224 D CB -0.808 40.004 40.800 0.021 0.000 1.116 224 D HN -0.060 nan 8.370 nan 0.000 0.487 225 R N -0.250 120.268 120.500 0.030 0.000 2.553 225 R HA 0.725 5.065 4.340 0.000 0.000 0.263 225 R C 0.350 176.741 176.300 0.152 0.000 1.066 225 R CA -0.542 55.621 56.100 0.106 0.000 1.135 225 R CB 1.594 31.829 30.300 -0.110 0.000 1.148 225 R HN 0.458 nan 8.270 nan 0.000 0.558 226 A N 1.215 124.207 122.820 0.287 0.000 2.363 226 A HA 0.164 4.484 4.320 0.000 0.000 0.270 226 A C -0.509 177.117 177.584 0.070 0.000 1.121 226 A CA -0.346 51.747 52.037 0.094 0.000 0.800 226 A CB 0.286 19.173 19.000 -0.188 0.000 1.052 226 A HN 0.685 nan 8.150 nan 0.000 0.493 227 E N 2.706 122.912 120.200 0.011 0.000 2.046 227 E HA 0.338 4.688 4.350 0.000 0.000 0.279 227 E C -2.377 174.204 176.600 -0.032 0.000 0.989 227 E CA -1.570 54.832 56.400 0.003 0.000 0.798 227 E CB 0.711 30.408 29.700 -0.006 0.000 1.086 227 E HN 0.464 nan 8.360 nan 0.000 0.399 228 P HA -0.018 nan 4.420 nan 0.000 0.271 228 P C -0.315 176.937 177.300 -0.080 0.000 1.216 228 P CA -0.437 62.629 63.100 -0.056 0.000 0.776 228 P CB 0.596 32.275 31.700 -0.034 0.000 0.881 229 V N -0.159 119.670 119.914 -0.143 0.000 3.214 229 V HA 0.482 4.602 4.120 0.000 0.000 0.306 229 V C 0.128 176.047 176.094 -0.293 0.000 1.078 229 V CA -0.576 61.566 62.300 -0.264 0.000 1.077 229 V CB 1.025 32.578 31.823 -0.450 0.000 1.121 229 V HN 0.474 nan 8.190 nan 0.000 0.468 230 N N 0.413 118.929 118.700 -0.307 0.000 2.696 230 N HA 0.396 5.137 4.740 0.000 0.000 0.246 230 N C -0.026 175.375 175.510 -0.182 0.000 1.057 230 N CA -0.638 52.311 53.050 -0.169 0.000 0.867 230 N CB 0.503 38.949 38.487 -0.068 0.000 1.141 230 N HN 0.662 nan 8.380 nan 0.000 0.517 231 F N 1.128 121.094 119.950 0.027 0.000 2.216 231 F HA -0.126 4.402 4.527 0.000 0.000 0.300 231 F C 2.208 178.009 175.800 0.002 0.000 1.085 231 F CA 0.665 58.681 58.000 0.027 0.000 1.326 231 F CB -0.169 38.850 39.000 0.031 0.000 1.027 231 F HN 0.292 nan 8.300 nan 0.000 0.497 232 V N -0.743 119.254 119.914 0.139 0.000 2.295 232 V HA -0.257 3.863 4.120 0.000 0.000 0.246 232 V C 2.248 178.365 176.094 0.038 0.000 1.049 232 V CA 1.603 63.933 62.300 0.051 0.000 1.024 232 V CB -0.769 31.065 31.823 0.020 0.000 0.648 232 V HN 0.180 nan 8.190 nan 0.000 0.447 233 V N -0.460 119.471 119.914 0.027 0.000 2.379 233 V HA -0.168 3.952 4.120 0.000 0.000 0.245 233 V C 2.269 178.375 176.094 0.020 0.000 1.044 233 V CA 1.618 63.926 62.300 0.013 0.000 1.036 233 V CB -0.452 31.369 31.823 -0.003 0.000 0.664 233 V HN 0.415 nan 8.190 nan 0.000 0.453 234 L N 0.197 121.431 121.223 0.018 0.000 2.046 234 L HA -0.139 4.201 4.340 0.000 0.000 0.208 234 L C 2.739 179.668 176.870 0.098 0.000 1.077 234 L CA 1.563 56.426 54.840 0.037 0.000 0.747 234 L CB -0.781 41.278 42.059 0.000 0.000 0.896 234 L HN 0.360 nan 8.230 nan 0.000 0.432 235 A N -0.025 122.876 122.820 0.136 0.000 1.902 235 A HA -0.236 4.084 4.320 0.000 0.000 0.217 235 A C 2.447 180.104 177.584 0.121 0.000 1.181 235 A CA 1.671 53.806 52.037 0.164 0.000 0.623 235 A CB -0.560 18.530 19.000 0.150 0.000 0.818 235 A HN 0.327 nan 8.150 nan 0.000 0.443 236 R N -0.331 120.208 120.500 0.066 0.000 2.073 236 R HA -0.175 4.165 4.340 0.000 0.000 0.234 236 R C 1.361 177.671 176.300 0.018 0.000 1.134 236 R CA 1.955 58.072 56.100 0.029 0.000 0.952 236 R CB -0.381 29.926 30.300 0.013 0.000 0.850 236 R HN 0.432 nan 8.270 nan 0.000 0.433 237 D N 0.162 120.577 120.400 0.024 0.000 2.178 237 D HA -0.103 4.538 4.640 0.000 0.000 0.202 237 D C 1.529 177.841 176.300 0.020 0.000 0.974 237 D CA 1.349 55.358 54.000 0.014 0.000 0.841 237 D CB -0.145 40.663 40.800 0.014 0.000 0.953 237 D HN 0.391 nan 8.370 nan 0.000 0.478 238 A N -0.343 122.511 122.820 0.058 0.000 2.168 238 A HA 0.327 4.647 4.320 0.000 0.000 0.215 238 A C 1.878 179.460 177.584 -0.004 0.000 1.152 238 A CA 1.453 53.544 52.037 0.089 0.000 0.716 238 A CB -0.183 18.939 19.000 0.204 0.000 0.794 238 A HN 0.293 nan 8.150 nan 0.000 0.465 239 G N -2.985 105.766 108.800 -0.081 0.000 2.179 239 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 239 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 239 G C -0.078 174.563 174.900 -0.431 0.000 0.990 239 G CA 0.228 45.162 45.100 -0.277 0.000 0.646 239 G HN 0.507 nan 8.290 nan 0.000 0.517 240 Y N 0.623 120.934 120.300 0.018 0.000 2.747 240 Y HA 0.384 4.934 4.550 0.000 0.000 0.362 240 Y C -1.081 174.821 175.900 0.002 0.000 1.026 240 Y CA -1.875 56.237 58.100 0.019 0.000 1.135 240 Y CB 1.297 39.783 38.460 0.043 0.000 1.175 240 Y HN 0.068 nan 8.280 nan 0.000 0.643 241 P HA -0.153 nan 4.420 nan 0.000 0.218 241 P C 0.382 177.670 177.300 -0.020 0.000 1.148 241 P CA 1.535 64.647 63.100 0.021 0.000 0.822 241 P CB 0.564 32.259 31.700 -0.007 0.000 0.784 242 D N -0.935 119.456 120.400 -0.015 0.000 2.340 242 D HA -0.004 4.636 4.640 0.000 0.000 0.220 242 D C 2.028 178.253 176.300 -0.125 0.000 1.039 242 D CA 0.163 54.102 54.000 -0.100 0.000 0.866 242 D CB -0.260 40.501 40.800 -0.065 0.000 0.913 242 D HN 0.225 nan 8.370 nan 0.000 0.523 243 R N 0.987 121.469 120.500 -0.030 0.000 2.075 243 R HA 0.019 4.359 4.340 0.000 0.000 0.232 243 R C 0.613 176.831 176.300 -0.138 0.000 1.126 243 R CA 0.762 56.843 56.100 -0.031 0.000 0.963 243 R CB 0.138 30.479 30.300 0.067 0.000 0.858 243 R HN 0.002 nan 8.270 nan 0.000 0.435 244 A N 0.663 123.392 122.820 -0.152 0.000 2.289 244 A HA 0.432 4.752 4.320 0.000 0.000 0.298 244 A C -1.245 176.124 177.584 -0.359 0.000 1.208 244 A CA -0.346 51.590 52.037 -0.169 0.000 0.845 244 A CB 0.220 19.228 19.000 0.013 0.000 1.125 244 A HN 0.285 nan 8.150 nan 0.000 0.517 245 F N 2.508 122.294 119.950 -0.272 0.000 2.382 245 F HA 0.369 4.896 4.527 0.000 0.000 0.361 245 F C -0.062 175.528 175.800 -0.349 0.000 1.109 245 F CA -0.403 57.386 58.000 -0.352 0.000 1.031 245 F CB 2.138 40.923 39.000 -0.358 0.000 1.234 245 F HN 0.265 nan 8.300 nan 0.000 0.445 246 V N 5.551 125.364 119.914 -0.168 0.000 2.304 246 V HA 0.230 4.350 4.120 0.000 0.000 0.262 246 V C -0.125 175.866 176.094 -0.173 0.000 1.061 246 V CA -0.638 61.621 62.300 -0.067 0.000 0.872 246 V CB -0.377 31.486 31.823 0.066 0.000 1.077 246 V HN 0.393 nan 8.190 nan 0.000 0.480 247 F N 3.041 122.976 119.950 -0.024 0.000 2.375 247 F HA 0.745 5.272 4.527 0.000 0.000 0.333 247 F C 0.655 176.274 175.800 -0.302 0.000 1.104 247 F CA -0.025 57.889 58.000 -0.145 0.000 1.149 247 F CB 1.309 40.239 39.000 -0.117 0.000 1.190 247 F HN 0.536 nan 8.300 nan 0.000 0.533 248 A N 1.328 123.858 122.820 -0.484 0.000 2.593 248 A HA 0.782 5.102 4.320 0.000 0.000 0.290 248 A C -1.122 175.773 177.584 -1.149 0.000 1.126 248 A CA -0.597 50.960 52.037 -0.800 0.000 0.695 248 A CB 1.886 20.377 19.000 -0.848 0.000 1.290 248 A HN 0.622 nan 8.150 nan 0.000 0.414 249 S N -1.476 113.798 115.700 -0.709 0.000 2.588 249 S HA 0.672 5.143 4.470 0.000 0.000 0.275 249 S C -0.128 174.417 174.600 -0.091 0.000 1.130 249 S CA 0.319 58.289 58.200 -0.384 0.000 0.855 249 S CB 1.659 64.698 63.200 -0.269 0.000 1.116 249 S HN 0.907 nan 8.310 nan 0.000 0.472 250 T N 1.813 116.363 114.554 -0.007 0.000 3.085 250 T HA 0.165 4.515 4.350 0.000 0.000 0.264 250 T C 1.456 176.222 174.700 0.111 0.000 1.019 250 T CA -0.055 62.104 62.100 0.098 0.000 0.910 250 T CB 0.117 69.038 68.868 0.089 0.000 1.059 250 T HN 0.417 nan 8.240 nan 0.000 0.542 251 S N 2.283 118.022 115.700 0.064 0.000 2.370 251 S HA -0.063 4.407 4.470 0.000 0.000 0.226 251 S C 1.656 176.340 174.600 0.141 0.000 1.033 251 S CA 1.124 59.382 58.200 0.098 0.000 1.011 251 S CB -0.081 63.136 63.200 0.027 0.000 0.852 251 S HN 0.482 nan 8.310 nan 0.000 0.457 252 K N 0.109 120.559 120.400 0.084 0.000 2.437 252 K HA 0.373 4.693 4.320 0.000 0.000 0.205 252 K C 0.816 177.414 176.600 -0.004 0.000 1.026 252 K CA -0.000 56.329 56.287 0.070 0.000 1.153 252 K CB 0.276 32.673 32.500 -0.170 0.000 0.863 252 K HN 0.344 nan 8.250 nan 0.000 0.502 253 I N -0.650 119.926 120.570 0.009 0.000 3.345 253 I HA -0.070 4.100 4.170 0.000 0.000 0.258 253 I C 1.935 178.082 176.117 0.049 0.000 1.134 253 I CA 0.597 61.830 61.300 -0.111 0.000 1.457 253 I CB 0.048 38.065 38.000 0.027 0.000 1.425 253 I HN 0.138 nan 8.210 nan 0.000 0.461 254 T N -0.374 114.242 114.554 0.104 0.000 3.412 254 T HA 0.239 4.589 4.350 0.000 0.000 0.193 254 T C -0.008 174.722 174.700 0.049 0.000 0.810 254 T CA 0.208 62.266 62.100 -0.071 0.000 1.910 254 T CB -0.377 68.378 68.868 -0.188 0.000 1.974 254 T HN -0.115 nan 8.240 nan 0.000 0.443 255 F N 1.710 121.806 119.950 0.243 0.000 2.520 255 F HA 0.769 5.296 4.527 0.000 0.000 0.322 255 F C 0.385 176.297 175.800 0.187 0.000 1.103 255 F CA -2.335 55.793 58.000 0.213 0.000 0.926 255 F CB 1.268 40.297 39.000 0.048 0.000 1.154 255 F HN 0.628 nan 8.300 nan 0.000 0.453 256 A N 1.657 124.739 122.820 0.436 0.000 2.438 256 A HA 0.500 4.820 4.320 0.000 0.000 0.280 256 A C 1.150 178.816 177.584 0.138 0.000 1.160 256 A CA 0.646 52.848 52.037 0.275 0.000 0.821 256 A CB -0.843 18.372 19.000 0.358 0.000 1.101 256 A HN 1.642 nan 8.150 nan 0.000 0.515 257 G N 1.285 110.152 108.800 0.112 0.000 2.217 257 G HA2 0.083 4.043 3.960 0.000 0.000 0.246 257 G HA3 0.083 4.043 3.960 0.000 0.000 0.246 257 G C 0.599 175.548 174.900 0.081 0.000 0.990 257 G CA 0.428 45.569 45.100 0.067 0.000 0.627 257 G HN 2.215 nan 8.290 nan 0.000 0.522 258 A N -0.023 122.890 122.820 0.154 0.000 2.795 258 A HA 0.800 5.120 4.320 0.000 0.000 0.282 258 A C 0.978 178.747 177.584 0.309 0.000 0.964 258 A CA 0.996 53.160 52.037 0.210 0.000 1.045 258 A CB -0.041 19.088 19.000 0.215 0.000 1.174 258 A HN 1.623 nan 8.150 nan 0.000 0.493 259 G N -0.344 108.577 108.800 0.201 0.000 3.099 259 G HA2 0.643 4.603 3.960 0.000 0.000 0.151 259 G HA3 0.643 4.603 3.960 0.000 0.000 0.151 259 G C -0.636 174.199 174.900 -0.109 0.000 1.265 259 G CA -0.668 44.516 45.100 0.139 0.000 0.981 259 G HN 0.338 nan 8.290 nan 0.000 0.601 260 L N 0.446 121.551 121.223 -0.197 0.000 2.476 260 L HA 0.543 4.884 4.340 0.000 0.000 0.269 260 L C 0.127 176.968 176.870 -0.048 0.000 0.965 260 L CA -0.882 53.842 54.840 -0.193 0.000 0.845 260 L CB 2.200 44.024 42.059 -0.393 0.000 1.259 260 L HN 0.650 nan 8.230 nan 0.000 0.403 261 G N 2.451 111.262 108.800 0.018 0.000 2.377 261 G HA2 0.721 4.682 3.960 0.000 0.000 0.299 261 G HA3 0.721 4.682 3.960 0.000 0.000 0.299 261 G C -1.095 173.893 174.900 0.147 0.000 1.150 261 G CA -0.185 44.917 45.100 0.004 0.000 0.847 261 G HN 0.494 nan 8.290 nan 0.000 0.501 262 F N -0.020 119.870 119.950 -0.099 0.000 2.713 262 F HA 0.765 5.292 4.527 0.000 0.000 0.311 262 F C -1.453 174.338 175.800 -0.015 0.000 1.141 262 F CA -1.608 56.344 58.000 -0.079 0.000 0.939 262 F CB 1.655 40.480 39.000 -0.292 0.000 1.325 262 F HN 0.593 nan 8.300 nan 0.000 0.453 263 V N 1.147 121.148 119.914 0.145 0.000 2.841 263 V HA 0.925 5.045 4.120 0.000 0.000 0.310 263 V C -1.314 174.806 176.094 0.043 0.000 1.090 263 V CA -0.389 61.862 62.300 -0.082 0.000 0.930 263 V CB 1.761 33.395 31.823 -0.315 0.000 1.014 263 V HN 1.547 nan 8.190 nan 0.000 0.425 264 A N 4.024 126.832 122.820 -0.020 0.000 2.330 264 A HA 0.973 5.293 4.320 0.000 0.000 0.327 264 A C -0.299 177.223 177.584 -0.105 0.000 1.155 264 A CA 0.051 52.098 52.037 0.017 0.000 0.803 264 A CB 1.881 20.932 19.000 0.085 0.000 1.208 264 A HN 1.396 nan 8.150 nan 0.000 0.477 265 S N -0.031 115.592 115.700 -0.128 0.000 2.703 265 S HA 0.621 5.091 4.470 0.000 0.000 0.273 265 S C -0.150 174.340 174.600 -0.182 0.000 1.178 265 S CA 0.121 58.142 58.200 -0.299 0.000 0.838 265 S CB 0.613 63.388 63.200 -0.708 0.000 1.178 265 S HN 1.940 nan 8.310 nan 0.000 0.494 266 S N 0.800 116.369 115.700 -0.218 0.000 2.568 266 S HA 0.197 4.667 4.470 0.000 0.000 0.282 266 S C 1.004 175.568 174.600 -0.060 0.000 1.338 266 S CA 0.442 58.575 58.200 -0.111 0.000 1.045 266 S CB 0.632 63.767 63.200 -0.107 0.000 0.873 266 S HN 0.837 nan 8.310 nan 0.000 0.516 267 E N 1.208 121.396 120.200 -0.020 0.000 2.130 267 E HA -0.258 4.092 4.350 0.000 0.000 0.196 267 E C 0.775 177.391 176.600 0.028 0.000 0.998 267 E CA 1.815 58.221 56.400 0.010 0.000 0.806 267 E CB -0.169 29.539 29.700 0.012 0.000 0.738 267 E HN 0.783 nan 8.360 nan 0.000 0.459 268 D N 0.199 120.610 120.400 0.019 0.000 2.117 268 D HA -0.131 4.509 4.640 0.000 0.000 0.198 268 D C 1.612 177.973 176.300 0.100 0.000 0.982 268 D CA 0.770 54.798 54.000 0.047 0.000 0.828 268 D CB -0.452 40.363 40.800 0.026 0.000 0.967 268 D HN 0.185 nan 8.370 nan 0.000 0.464 269 N N 0.567 119.301 118.700 0.056 0.000 2.244 269 N HA -0.077 4.663 4.740 0.000 0.000 0.183 269 N C 1.757 177.464 175.510 0.330 0.000 1.016 269 N CA 0.314 53.458 53.050 0.157 0.000 0.866 269 N CB -0.114 38.263 38.487 -0.183 0.000 0.980 269 N HN 0.179 nan 8.380 nan 0.000 0.430 270 I N 0.776 121.448 120.570 0.171 0.000 2.315 270 I HA -0.146 4.025 4.170 0.000 0.000 0.248 270 I C 2.339 178.539 176.117 0.138 0.000 1.117 270 I CA 0.800 62.200 61.300 0.166 0.000 1.404 270 I CB -0.832 37.227 38.000 0.098 0.000 1.071 270 I HN 0.193 nan 8.210 nan 0.000 0.419 271 R N -0.012 120.560 120.500 0.120 0.000 2.081 271 R HA -0.245 4.096 4.340 0.000 0.000 0.235 271 R C 2.444 178.785 176.300 0.067 0.000 1.131 271 R CA 1.871 58.011 56.100 0.068 0.000 0.960 271 R CB -0.496 29.839 30.300 0.058 0.000 0.856 271 R HN 0.397 nan 8.270 nan 0.000 0.436 272 W N 1.043 122.342 121.300 -0.001 0.000 2.333 272 W HA -0.252 4.408 4.660 0.000 0.000 0.316 272 W C 1.734 178.261 176.519 0.013 0.000 1.215 272 W CA 1.371 58.726 57.345 0.016 0.000 1.278 272 W CB -0.551 28.982 29.460 0.121 0.000 1.154 272 W HN 0.184 nan 8.180 nan 0.000 0.486 273 L N 0.952 122.187 121.223 0.020 0.000 2.093 273 L HA -0.131 4.209 4.340 0.000 0.000 0.208 273 L C 2.398 179.077 176.870 -0.318 0.000 1.085 273 L CA 2.591 57.276 54.840 -0.259 0.000 0.755 273 L CB -1.280 40.894 42.059 0.191 0.000 0.904 273 L HN -0.040 nan 8.230 nan 0.000 0.435 274 S N -0.462 115.138 115.700 -0.166 0.000 2.399 274 S HA -0.229 4.241 4.470 0.000 0.000 0.231 274 S C 1.908 176.337 174.600 -0.284 0.000 1.022 274 S CA 1.522 59.630 58.200 -0.153 0.000 0.983 274 S CB -0.288 62.880 63.200 -0.054 0.000 0.803 274 S HN 0.506 nan 8.310 nan 0.000 0.480 275 K N 0.248 120.381 120.400 -0.445 0.000 2.002 275 K HA -0.134 4.187 4.320 0.000 0.000 0.209 275 K C 1.673 177.796 176.600 -0.796 0.000 1.048 275 K CA 1.522 57.430 56.287 -0.630 0.000 0.930 275 K CB -0.290 31.708 32.500 -0.836 0.000 0.714 275 K HN 0.332 nan 8.250 nan 0.000 0.438 276 Y N 0.974 120.774 120.300 -0.833 0.000 2.314 276 Y HA -0.041 4.509 4.550 0.000 0.000 0.293 276 Y C 1.986 177.367 175.900 -0.866 0.000 1.129 276 Y CA 0.725 58.149 58.100 -1.126 0.000 1.201 276 Y CB -0.169 37.066 38.460 -2.043 0.000 0.999 276 Y HN 0.007 nan 8.280 nan 0.000 0.541 277 L N -1.002 119.894 121.223 -0.546 0.000 2.027 277 L HA -0.125 4.215 4.340 0.000 0.000 0.206 277 L C 2.689 179.532 176.870 -0.045 0.000 1.074 277 L CA 1.373 56.087 54.840 -0.210 0.000 0.745 277 L CB -1.100 40.762 42.059 -0.327 0.000 0.898 277 L HN 0.303 nan 8.230 nan 0.000 0.433 278 G N -0.396 108.337 108.800 -0.112 0.000 2.450 278 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 278 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 278 G C 1.726 176.579 174.900 -0.078 0.000 1.130 278 G CA 0.822 45.882 45.100 -0.066 0.000 0.760 278 G HN 0.476 nan 8.290 nan 0.000 0.557 279 A N 0.645 123.384 122.820 -0.136 0.000 2.015 279 A HA -0.010 4.310 4.320 0.000 0.000 0.219 279 A C 2.220 179.797 177.584 -0.011 0.000 1.163 279 A CA 1.842 53.824 52.037 -0.093 0.000 0.646 279 A CB -0.226 18.701 19.000 -0.121 0.000 0.806 279 A HN 0.618 nan 8.150 nan 0.000 0.448 280 Q N -1.872 117.950 119.800 0.036 0.000 2.171 280 Q HA 0.408 4.748 4.340 0.000 0.000 0.218 280 Q C -0.053 176.027 176.000 0.133 0.000 0.822 280 Q CA 0.415 56.274 55.803 0.093 0.000 0.987 280 Q CB 0.316 29.139 28.738 0.140 0.000 1.144 280 Q HN 0.286 nan 8.270 nan 0.000 0.494 281 S N -0.430 115.353 115.700 0.137 0.000 2.542 281 S HA 0.387 4.857 4.470 0.000 0.000 0.276 281 S C 0.175 174.840 174.600 0.108 0.000 1.148 281 S CA -0.701 57.602 58.200 0.173 0.000 0.886 281 S CB 1.073 64.502 63.200 0.382 0.000 1.109 281 S HN 0.332 nan 8.310 nan 0.000 0.458 282 I N 2.707 123.300 120.570 0.038 0.000 2.439 282 I HA 0.246 4.416 4.170 0.000 0.000 0.251 282 I C 1.380 177.531 176.117 0.058 0.000 1.139 282 I CA 1.068 62.356 61.300 -0.020 0.000 1.438 282 I CB -0.226 37.665 38.000 -0.181 0.000 1.085 282 I HN 0.787 nan 8.210 nan 0.000 0.427 283 G N 0.216 109.056 108.800 0.066 0.000 2.316 283 G HA2 0.280 4.240 3.960 0.000 0.000 0.296 283 G HA3 0.280 4.240 3.960 0.000 0.000 0.296 283 G C -3.041 171.724 174.900 -0.225 0.000 1.399 283 G CA -0.765 44.345 45.100 0.016 0.000 0.833 283 G HN -0.222 nan 8.290 nan 0.000 0.565 284 P HA 0.254 nan 4.420 nan 0.000 0.279 284 P C -0.554 176.577 177.300 -0.282 0.000 1.276 284 P CA -0.749 61.984 63.100 -0.612 0.000 0.801 284 P CB 0.834 32.189 31.700 -0.576 0.000 1.127 285 N N 1.023 119.566 118.700 -0.263 0.000 2.400 285 N HA -0.050 4.690 4.740 0.000 0.000 0.278 285 N C 0.946 176.415 175.510 -0.068 0.000 1.247 285 N CA 0.364 53.337 53.050 -0.129 0.000 0.970 285 N CB -0.056 38.371 38.487 -0.100 0.000 1.312 285 N HN 0.347 nan 8.380 nan 0.000 0.488 286 K N 2.390 122.763 120.400 -0.045 0.000 2.155 286 K HA 0.001 4.322 4.320 0.000 0.000 0.203 286 K C 1.507 178.113 176.600 0.011 0.000 1.052 286 K CA 0.596 56.877 56.287 -0.010 0.000 0.948 286 K CB 0.340 32.836 32.500 -0.006 0.000 0.728 286 K HN 0.307 nan 8.250 nan 0.000 0.448 287 V N 1.462 121.378 119.914 0.004 0.000 2.379 287 V HA -0.176 3.945 4.120 0.000 0.000 0.245 287 V C 2.074 178.200 176.094 0.052 0.000 1.044 287 V CA 1.560 63.871 62.300 0.019 0.000 1.036 287 V CB -0.308 31.517 31.823 0.003 0.000 0.664 287 V HN 0.309 nan 8.190 nan 0.000 0.453 288 E N 0.150 120.388 120.200 0.064 0.000 2.110 288 E HA -0.237 4.114 4.350 0.000 0.000 0.193 288 E C 2.292 179.037 176.600 0.241 0.000 0.988 288 E CA 1.260 57.746 56.400 0.143 0.000 0.804 288 E CB -0.196 29.575 29.700 0.118 0.000 0.745 288 E HN 0.695 nan 8.360 nan 0.000 0.458 289 Q N 0.182 120.065 119.800 0.138 0.000 2.079 289 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 289 Q C 2.170 178.261 176.000 0.152 0.000 0.974 289 Q CA 1.363 57.255 55.803 0.148 0.000 0.840 289 Q CB -0.160 28.633 28.738 0.091 0.000 0.898 289 Q HN 0.210 nan 8.270 nan 0.000 0.430 290 A N 1.207 124.087 122.820 0.101 0.000 1.933 290 A HA -0.184 4.136 4.320 0.000 0.000 0.218 290 A C 1.980 179.614 177.584 0.083 0.000 1.175 290 A CA 1.147 53.227 52.037 0.071 0.000 0.628 290 A CB -0.321 18.705 19.000 0.044 0.000 0.814 290 A HN 0.197 nan 8.150 nan 0.000 0.444 291 R N -1.408 119.149 120.500 0.095 0.000 2.073 291 R HA -0.138 4.202 4.340 0.000 0.000 0.234 291 R C 2.110 178.435 176.300 0.041 0.000 1.134 291 R CA 1.805 57.931 56.100 0.042 0.000 0.952 291 R CB -0.515 29.770 30.300 -0.026 0.000 0.850 291 R HN 0.705 nan 8.270 nan 0.000 0.433 292 H N -0.342 118.779 119.070 0.084 0.000 2.353 292 H HA -0.071 4.485 4.556 0.000 0.000 0.300 292 H C 2.093 177.466 175.328 0.076 0.000 1.090 292 H CA 1.482 57.605 56.048 0.125 0.000 1.327 292 H CB -0.108 29.754 29.762 0.167 0.000 1.383 292 H HN -0.066 nan 8.280 nan 0.000 0.508 293 V N 0.707 120.691 119.914 0.118 0.000 2.295 293 V HA -0.259 3.861 4.120 0.000 0.000 0.246 293 V C 2.369 178.471 176.094 0.013 0.000 1.049 293 V CA 2.045 64.336 62.300 -0.015 0.000 1.024 293 V CB -0.397 31.402 31.823 -0.040 0.000 0.648 293 V HN 0.354 nan 8.190 nan 0.000 0.447 294 K N -0.700 119.733 120.400 0.055 0.000 2.057 294 K HA -0.203 4.118 4.320 0.000 0.000 0.206 294 K C 2.158 178.814 176.600 0.094 0.000 1.050 294 K CA 1.823 58.146 56.287 0.059 0.000 0.935 294 K CB -0.272 32.268 32.500 0.066 0.000 0.715 294 K HN 0.373 nan 8.250 nan 0.000 0.439 295 F N 1.598 121.541 119.950 -0.011 0.000 2.084 295 F HA -0.119 4.408 4.527 0.000 0.000 0.296 295 F C 1.666 177.498 175.800 0.054 0.000 1.111 295 F CA 1.378 59.384 58.000 0.009 0.000 1.224 295 F CB -0.266 38.700 39.000 -0.057 0.000 0.991 295 F HN -0.055 nan 8.300 nan 0.000 0.471 296 L N -0.467 120.718 121.223 -0.064 0.000 2.141 296 L HA -0.194 4.146 4.340 0.000 0.000 0.209 296 L C 2.242 179.045 176.870 -0.112 0.000 1.094 296 L CA 1.611 56.363 54.840 -0.147 0.000 0.763 296 L CB -1.094 40.959 42.059 -0.010 0.000 0.908 296 L HN 0.182 nan 8.230 nan 0.000 0.437 297 T N -0.955 113.552 114.554 -0.078 0.000 2.812 297 T HA -0.132 4.219 4.350 0.000 0.000 0.264 297 T C 1.596 176.260 174.700 -0.060 0.000 1.042 297 T CA 1.069 63.133 62.100 -0.060 0.000 1.140 297 T CB -0.092 68.747 68.868 -0.049 0.000 0.870 297 T HN 0.378 nan 8.240 nan 0.000 0.445 298 E N -0.221 119.934 120.200 -0.074 0.000 2.481 298 E HA 0.052 4.402 4.350 0.000 0.000 0.195 298 E C -0.129 176.393 176.600 -0.129 0.000 1.047 298 E CA -0.184 56.168 56.400 -0.079 0.000 0.867 298 E CB 0.036 29.711 29.700 -0.042 0.000 0.858 298 E HN 0.521 nan 8.360 nan 0.000 0.513 299 Y N 2.188 122.288 120.300 -0.333 0.000 2.425 299 Y HA 0.090 4.640 4.550 0.000 0.000 0.331 299 Y C -2.161 173.631 175.900 -0.181 0.000 1.157 299 Y CA -2.664 55.219 58.100 -0.362 0.000 1.372 299 Y CB 0.571 38.718 38.460 -0.521 0.000 1.253 299 Y HN -0.115 nan 8.280 nan 0.000 0.536 300 P HA 0.148 nan 4.420 nan 0.000 0.266 300 P C 0.250 177.518 177.300 -0.053 0.000 1.215 300 P CA 1.343 64.279 63.100 -0.273 0.000 0.763 300 P CB 0.435 31.922 31.700 -0.355 0.000 0.806 301 G N 2.532 111.330 108.800 -0.003 0.000 2.148 301 G HA2 -0.000 3.960 3.960 0.000 0.000 0.254 301 G HA3 -0.000 3.960 3.960 0.000 0.000 0.254 301 G C 0.666 175.614 174.900 0.080 0.000 0.981 301 G CA 0.310 45.437 45.100 0.045 0.000 0.670 301 G HN 0.984 nan 8.290 nan 0.000 0.528 302 G N -1.013 107.840 108.800 0.088 0.000 2.569 302 G HA2 -0.041 3.920 3.960 0.000 0.000 0.259 302 G HA3 -0.041 3.920 3.960 0.000 0.000 0.259 302 G C 0.919 175.861 174.900 0.070 0.000 1.263 302 G CA 0.702 45.840 45.100 0.064 0.000 0.928 302 G HN 1.592 nan 8.290 nan 0.000 0.572 303 L N 0.508 121.745 121.223 0.024 0.000 2.056 303 L HA 0.136 4.476 4.340 0.000 0.000 0.207 303 L C 2.677 179.561 176.870 0.023 0.000 1.078 303 L CA 3.138 57.984 54.840 0.010 0.000 0.749 303 L CB -0.959 41.138 42.059 0.063 0.000 0.901 303 L HN 0.717 nan 8.230 nan 0.000 0.433 304 E N -0.240 119.988 120.200 0.046 0.000 2.118 304 E HA -0.134 4.216 4.350 0.000 0.000 0.195 304 E C 2.135 178.783 176.600 0.080 0.000 0.992 304 E CA 1.215 57.651 56.400 0.060 0.000 0.804 304 E CB -0.802 28.926 29.700 0.047 0.000 0.741 304 E HN 0.618 nan 8.360 nan 0.000 0.458 305 G N 0.712 109.578 108.800 0.110 0.000 2.418 305 G HA2 -0.168 3.793 3.960 0.000 0.000 0.217 305 G HA3 -0.168 3.793 3.960 0.000 0.000 0.217 305 G C 0.763 175.811 174.900 0.247 0.000 1.158 305 G CA 0.282 45.491 45.100 0.182 0.000 0.771 305 G HN 0.141 nan 8.290 nan 0.000 0.545 309 D N 0.235 120.714 120.400 0.131 0.000 2.178 309 D HA -0.104 4.537 4.640 0.000 0.000 0.201 309 D C 1.260 177.576 176.300 0.027 0.000 0.980 309 D CA 1.513 55.568 54.000 0.091 0.000 0.842 309 D CB -0.121 40.762 40.800 0.139 0.000 0.948 309 D HN 0.418 nan 8.370 nan 0.000 0.472 310 H N 0.499 119.589 119.070 0.033 0.000 2.357 310 H HA 0.097 4.653 4.556 0.000 0.000 0.301 310 H C 2.076 177.395 175.328 -0.016 0.000 1.082 310 H CA 1.460 57.516 56.048 0.014 0.000 1.342 310 H CB -0.172 29.607 29.762 0.027 0.000 1.389 310 H HN 0.100 nan 8.280 nan 0.000 0.511 311 A N 0.924 123.807 122.820 0.105 0.000 1.908 311 A HA -0.189 4.132 4.320 0.000 0.000 0.218 311 A C 2.522 180.104 177.584 -0.003 0.000 1.181 311 A CA 1.720 53.765 52.037 0.014 0.000 0.627 311 A CB -1.160 17.846 19.000 0.010 0.000 0.818 311 A HN 0.487 nan 8.150 nan 0.000 0.445 312 A N -0.408 122.420 122.820 0.012 0.000 1.978 312 A HA -0.064 4.256 4.320 0.000 0.000 0.220 312 A C 2.071 179.651 177.584 -0.006 0.000 1.170 312 A CA 1.618 53.657 52.037 0.003 0.000 0.636 312 A CB -0.518 18.487 19.000 0.009 0.000 0.810 312 A HN 0.550 nan 8.150 nan 0.000 0.448 313 I N -1.160 119.402 120.570 -0.014 0.000 2.429 313 I HA -0.070 4.100 4.170 0.000 0.000 0.247 313 I C 2.197 178.301 176.117 -0.021 0.000 1.099 313 I CA 0.758 62.042 61.300 -0.025 0.000 1.422 313 I CB -0.211 37.757 38.000 -0.052 0.000 1.112 313 I HN 0.227 nan 8.210 nan 0.000 0.430 314 I N 1.019 121.575 120.570 -0.023 0.000 2.277 314 I HA -0.168 4.002 4.170 0.000 0.000 0.243 314 I C 2.872 179.014 176.117 0.042 0.000 1.094 314 I CA 1.091 62.377 61.300 -0.024 0.000 1.393 314 I CB -0.481 37.453 38.000 -0.110 0.000 1.078 314 I HN 0.121 nan 8.210 nan 0.000 0.417 315 A N 1.665 124.466 122.820 -0.032 0.000 1.903 315 A HA -0.169 4.151 4.320 0.000 0.000 0.219 315 A C 0.001 177.622 177.584 0.062 0.000 1.191 315 A CA 2.024 54.039 52.037 -0.035 0.000 0.638 315 A CB -2.070 16.886 19.000 -0.072 0.000 0.823 315 A HN 0.282 nan 8.150 nan 0.000 0.451 316 P HA -0.146 nan 4.420 nan 0.000 0.219 316 P C 1.040 178.368 177.300 0.048 0.000 1.146 316 P CA 1.489 64.612 63.100 0.039 0.000 0.808 316 P CB -0.056 31.654 31.700 0.016 0.000 0.779 317 K N -1.867 118.569 120.400 0.060 0.000 2.103 317 K HA -0.046 4.274 4.320 0.000 0.000 0.204 317 K C 1.849 178.442 176.600 -0.012 0.000 1.052 317 K CA 1.086 57.375 56.287 0.004 0.000 0.945 317 K CB -0.525 31.951 32.500 -0.040 0.000 0.722 317 K HN 0.099 nan 8.250 nan 0.000 0.443 318 F N 1.614 121.511 119.950 -0.087 0.000 2.113 318 F HA -0.088 4.439 4.527 0.000 0.000 0.297 318 F C 2.333 178.118 175.800 -0.025 0.000 1.103 318 F CA 1.287 59.248 58.000 -0.065 0.000 1.248 318 F CB -0.184 38.770 39.000 -0.075 0.000 0.999 318 F HN -0.099 nan 8.300 nan 0.000 0.475 319 R N -0.120 120.483 120.500 0.172 0.000 2.115 319 R HA -0.089 4.251 4.340 0.000 0.000 0.230 319 R C 2.376 178.708 176.300 0.054 0.000 1.111 319 R CA 1.016 57.179 56.100 0.105 0.000 0.976 319 R CB -0.765 29.582 30.300 0.078 0.000 0.870 319 R HN 0.274 nan 8.270 nan 0.000 0.445 320 A N 0.820 123.652 122.820 0.020 0.000 1.933 320 A HA -0.118 4.202 4.320 0.000 0.000 0.218 320 A C 2.332 179.881 177.584 -0.060 0.000 1.175 320 A CA 1.385 53.409 52.037 -0.021 0.000 0.628 320 A CB -0.425 18.552 19.000 -0.037 0.000 0.814 320 A HN 0.110 nan 8.150 nan 0.000 0.444 321 V N 0.345 120.206 119.914 -0.089 0.000 2.358 321 V HA -0.223 3.897 4.120 0.000 0.000 0.246 321 V C 2.335 178.339 176.094 -0.151 0.000 1.047 321 V CA 2.360 64.566 62.300 -0.158 0.000 1.035 321 V CB -0.773 30.923 31.823 -0.211 0.000 0.658 321 V HN 0.706 nan 8.190 nan 0.000 0.452 322 D N 0.268 120.667 120.400 -0.001 0.000 2.084 322 D HA -0.193 4.447 4.640 0.000 0.000 0.194 322 D C 2.134 178.499 176.300 0.108 0.000 0.990 322 D CA 1.746 55.837 54.000 0.153 0.000 0.826 322 D CB -0.087 40.863 40.800 0.250 0.000 0.971 322 D HN 0.535 nan 8.370 nan 0.000 0.453 323 E N -0.483 119.755 120.200 0.063 0.000 2.058 323 E HA -0.157 4.193 4.350 0.000 0.000 0.194 323 E C 2.324 178.932 176.600 0.012 0.000 0.997 323 E CA 1.199 57.630 56.400 0.051 0.000 0.801 323 E CB 0.017 29.738 29.700 0.035 0.000 0.746 323 E HN 0.171 nan 8.360 nan 0.000 0.450 324 V N 0.945 120.832 119.914 -0.045 0.000 2.270 324 V HA -0.212 3.909 4.120 0.000 0.000 0.245 324 V C 2.239 178.256 176.094 -0.128 0.000 1.043 324 V CA 1.264 63.517 62.300 -0.077 0.000 1.014 324 V CB -0.335 31.423 31.823 -0.108 0.000 0.645 324 V HN 0.206 nan 8.190 nan 0.000 0.447 325 L N 0.033 121.106 121.223 -0.251 0.000 2.131 325 L HA -0.104 4.236 4.340 0.000 0.000 0.210 325 L C 2.527 179.209 176.870 -0.314 0.000 1.092 325 L CA 1.913 56.469 54.840 -0.473 0.000 0.759 325 L CB -0.671 40.810 42.059 -0.964 0.000 0.903 325 L HN 0.202 nan 8.230 nan 0.000 0.435 326 R N -1.084 119.421 120.500 0.010 0.000 2.073 326 R HA -0.052 4.289 4.340 0.000 0.000 0.229 326 R C 2.158 178.567 176.300 0.182 0.000 1.120 326 R CA 1.104 57.406 56.100 0.336 0.000 0.967 326 R CB -0.246 30.294 30.300 0.400 0.000 0.862 326 R HN 0.408 nan 8.270 nan 0.000 0.436 327 A N 0.736 123.611 122.820 0.091 0.000 1.969 327 A HA -0.099 4.222 4.320 0.000 0.000 0.218 327 A C 1.685 179.301 177.584 0.053 0.000 1.169 327 A CA 1.235 53.312 52.037 0.068 0.000 0.635 327 A CB -0.129 18.897 19.000 0.043 0.000 0.810 327 A HN 0.309 nan 8.150 nan 0.000 0.445 328 E N -0.559 119.651 120.200 0.017 0.000 2.276 328 E HA 0.129 4.479 4.350 0.000 0.000 0.193 328 E C 1.607 178.200 176.600 -0.012 0.000 0.983 328 E CA 0.535 56.929 56.400 -0.011 0.000 0.861 328 E CB 0.017 29.683 29.700 -0.057 0.000 0.817 328 E HN 0.657 nan 8.360 nan 0.000 0.485 329 L N -0.554 120.703 121.223 0.057 0.000 2.638 329 L HA 0.301 4.641 4.340 0.000 0.000 0.232 329 L C 0.980 178.063 176.870 0.355 0.000 1.099 329 L CA 0.197 55.160 54.840 0.205 0.000 0.883 329 L CB 0.232 42.423 42.059 0.221 0.000 1.136 329 L HN 0.048 nan 8.230 nan 0.000 0.492 330 G N 1.084 110.051 108.800 0.279 0.000 2.795 330 G HA2 -0.231 3.729 3.960 0.000 0.000 0.664 330 G HA3 -0.231 3.729 3.960 0.000 0.000 0.664 330 G C 0.074 175.130 174.900 0.259 0.000 1.381 330 G CA -0.179 45.065 45.100 0.241 0.000 0.853 330 G HN 0.297 nan 8.290 nan 0.000 0.545 331 E N 0.180 120.465 120.200 0.143 0.000 2.447 331 E HA 0.172 4.522 4.350 0.000 0.000 0.195 331 E C 2.431 179.029 176.600 -0.004 0.000 1.028 331 E CA 0.491 56.920 56.400 0.049 0.000 0.876 331 E CB 0.193 29.910 29.700 0.029 0.000 0.885 331 E HN 0.759 nan 8.360 nan 0.000 0.500 332 G N 0.876 109.693 108.800 0.028 0.000 2.534 332 G HA2 -0.015 3.945 3.960 0.000 0.000 0.217 332 G HA3 -0.015 3.945 3.960 0.000 0.000 0.217 332 G C 1.136 176.026 174.900 -0.016 0.000 1.128 332 G CA 0.341 45.440 45.100 -0.001 0.000 0.784 332 G HN 0.364 nan 8.290 nan 0.000 0.542 333 G N 0.063 108.871 108.800 0.014 0.000 2.212 333 G HA2 -0.268 3.692 3.960 0.000 0.000 0.255 333 G HA3 -0.268 3.692 3.960 0.000 0.000 0.255 333 G C 0.643 175.539 174.900 -0.006 0.000 1.062 333 G CA 0.802 45.914 45.100 0.021 0.000 0.815 333 G HN 0.559 nan 8.290 nan 0.000 0.497 334 E N -1.273 118.896 120.200 -0.053 0.000 2.046 334 E HA -0.070 4.280 4.350 0.000 0.000 0.190 334 E C 1.816 178.198 176.600 -0.364 0.000 0.982 334 E CA 1.303 57.535 56.400 -0.280 0.000 0.800 334 E CB 0.022 29.431 29.700 -0.485 0.000 0.756 334 E HN 0.718 nan 8.360 nan 0.000 0.449 335 Y N -0.557 119.795 120.300 0.087 0.000 2.441 335 Y HA 0.434 4.985 4.550 0.000 0.000 0.288 335 Y C 0.605 176.560 175.900 0.091 0.000 1.118 335 Y CA 0.314 58.460 58.100 0.076 0.000 1.215 335 Y CB 0.806 39.309 38.460 0.071 0.000 1.118 335 Y HN 0.067 nan 8.280 nan 0.000 0.547 336 A N -0.406 122.595 122.820 0.302 0.000 2.597 336 A HA 0.599 4.919 4.320 0.000 0.000 0.292 336 A C -0.696 177.118 177.584 0.384 0.000 1.057 336 A CA -0.348 51.863 52.037 0.291 0.000 0.674 336 A CB 0.381 19.550 19.000 0.282 0.000 1.278 336 A HN 0.063 nan 8.150 nan 0.000 0.416 337 T N -1.564 113.159 114.554 0.281 0.000 2.940 337 T HA 0.868 5.218 4.350 0.000 0.000 0.288 337 T C -0.620 174.279 174.700 0.331 0.000 1.033 337 T CA -0.265 61.910 62.100 0.126 0.000 1.033 337 T CB 1.225 70.079 68.868 -0.024 0.000 1.079 337 T HN 1.938 nan 8.240 nan 0.000 0.496 338 W N -0.059 121.264 121.300 0.037 0.000 3.146 338 W HA 0.584 5.244 4.660 0.000 0.000 0.319 338 W C -0.630 175.920 176.519 0.051 0.000 1.258 338 W CA -0.923 56.448 57.345 0.043 0.000 1.189 338 W CB 0.178 29.660 29.460 0.037 0.000 1.412 338 W HN 0.927 nan 8.180 nan 0.000 0.567 339 T N -1.353 113.339 114.554 0.230 0.000 2.899 339 T HA 0.579 4.929 4.350 0.000 0.000 0.295 339 T C -0.166 174.672 174.700 0.230 0.000 1.033 339 T CA 0.089 62.281 62.100 0.152 0.000 1.084 339 T CB 1.152 70.121 68.868 0.167 0.000 0.979 339 T HN 1.775 nan 8.240 nan 0.000 0.532 340 L N 1.881 123.195 121.223 0.152 0.000 2.556 340 L HA 0.598 4.938 4.340 0.000 0.000 0.243 340 L C -1.799 175.154 176.870 0.139 0.000 1.331 340 L CA -1.869 53.079 54.840 0.180 0.000 0.927 340 L CB -0.398 41.733 42.059 0.121 0.000 1.219 340 L HN 0.852 nan 8.230 nan 0.000 0.490 341 P HA 0.265 nan 4.420 nan 0.000 0.272 341 P C 0.005 177.269 177.300 -0.060 0.000 1.223 341 P CA -0.177 62.977 63.100 0.089 0.000 0.784 341 P CB 1.261 33.035 31.700 0.123 0.000 0.923 342 K N 0.533 120.891 120.400 -0.071 0.000 2.404 342 K HA 0.332 4.653 4.320 0.000 0.000 0.194 342 K C 1.010 177.274 176.600 -0.562 0.000 1.023 342 K CA -0.004 56.186 56.287 -0.161 0.000 1.094 342 K CB 0.386 32.923 32.500 0.063 0.000 0.841 342 K HN 0.693 nan 8.250 nan 0.000 0.523 343 G N -0.417 107.772 108.800 -1.019 0.000 2.548 343 G HA2 0.481 4.441 3.960 0.000 0.000 0.301 343 G HA3 0.481 4.441 3.960 0.000 0.000 0.301 343 G C -0.558 173.800 174.900 -0.903 0.000 1.349 343 G CA -0.200 44.011 45.100 -1.481 0.000 0.792 343 G HN 0.210 nan 8.290 nan 0.000 0.481 344 G N -1.778 106.697 108.800 -0.541 0.000 2.741 344 G HA2 0.004 3.964 3.960 0.000 0.000 0.222 344 G HA3 0.004 3.964 3.960 0.000 0.000 0.222 344 G C -0.046 174.739 174.900 -0.190 0.000 1.364 344 G CA 0.524 45.393 45.100 -0.385 0.000 0.866 344 G HN 1.276 nan 8.290 nan 0.000 0.555 345 Y N -0.357 119.640 120.300 -0.505 0.000 2.467 345 Y HA 0.558 5.108 4.550 0.000 0.000 0.250 345 Y C 0.853 176.370 175.900 -0.639 0.000 1.155 345 Y CA -0.165 57.694 58.100 -0.403 0.000 1.249 345 Y CB 0.379 38.488 38.460 -0.585 0.000 1.146 345 Y HN 0.398 nan 8.280 nan 0.000 0.524 346 F N -0.626 119.414 119.950 0.150 0.000 2.620 346 F HA 0.613 5.141 4.527 0.000 0.000 0.320 346 F C -0.624 175.223 175.800 0.078 0.000 1.069 346 F CA -1.569 56.454 58.000 0.039 0.000 0.953 346 F CB 1.636 40.645 39.000 0.015 0.000 1.322 346 F HN -0.472 nan 8.300 nan 0.000 0.479 347 I N 1.059 121.749 120.570 0.201 0.000 2.466 347 I HA 0.290 4.461 4.170 0.000 0.000 0.289 347 I C -0.740 175.478 176.117 0.168 0.000 1.026 347 I CA -0.641 60.754 61.300 0.158 0.000 1.078 347 I CB 2.098 40.110 38.000 0.021 0.000 1.249 347 I HN 0.446 nan 8.210 nan 0.000 0.429 348 S N 7.329 123.141 115.700 0.185 0.000 2.422 348 S HA 0.552 5.023 4.470 0.000 0.000 0.298 348 S C -0.810 173.907 174.600 0.195 0.000 1.118 348 S CA -0.516 57.781 58.200 0.162 0.000 1.083 348 S CB 0.504 63.790 63.200 0.144 0.000 0.971 348 S HN 0.512 nan 8.310 nan 0.000 0.478 349 L N 5.009 126.334 121.223 0.170 0.000 2.313 349 L HA 0.623 4.963 4.340 0.000 0.000 0.283 349 L C -1.254 175.710 176.870 0.157 0.000 1.013 349 L CA -0.468 54.492 54.840 0.199 0.000 0.816 349 L CB 1.177 43.309 42.059 0.121 0.000 1.236 349 L HN 0.524 nan 8.230 nan 0.000 0.419 350 D N 3.614 124.114 120.400 0.166 0.000 2.381 350 D HA 0.230 4.870 4.640 0.000 0.000 0.235 350 D C -0.103 176.261 176.300 0.108 0.000 1.068 350 D CA -0.111 53.956 54.000 0.111 0.000 0.832 350 D CB 1.899 42.746 40.800 0.077 0.000 1.101 350 D HN 0.602 nan 8.370 nan 0.000 0.515 351 T N -1.213 113.385 114.554 0.074 0.000 2.918 351 T HA 0.358 4.708 4.350 0.000 0.000 0.302 351 T C 1.417 176.133 174.700 0.027 0.000 1.045 351 T CA -0.602 61.536 62.100 0.063 0.000 1.114 351 T CB 1.699 70.586 68.868 0.031 0.000 0.965 351 T HN 0.277 nan 8.240 nan 0.000 0.540 352 A N 2.365 125.206 122.820 0.034 0.000 1.877 352 A HA 0.021 4.342 4.320 0.000 0.000 0.216 352 A C 1.304 178.848 177.584 -0.066 0.000 1.186 352 A CA 0.878 52.910 52.037 -0.007 0.000 0.620 352 A CB -0.401 18.596 19.000 -0.006 0.000 0.822 352 A HN 0.863 nan 8.150 nan 0.000 0.443 353 E N -0.448 119.683 120.200 -0.116 0.000 2.250 353 E HA 0.324 4.675 4.350 0.000 0.000 0.265 353 E C -2.618 173.784 176.600 -0.330 0.000 1.033 353 E CA -2.467 53.745 56.400 -0.314 0.000 0.888 353 E CB 0.353 29.788 29.700 -0.442 0.000 1.151 353 E HN 0.118 nan 8.360 nan 0.000 0.412 354 P HA 0.049 nan 4.420 nan 0.000 0.244 354 P C 0.309 177.475 177.300 -0.224 0.000 1.769 354 P CA 0.077 63.021 63.100 -0.260 0.000 1.102 354 P CB -0.266 31.318 31.700 -0.192 0.000 1.937 355 V N -1.268 118.557 119.914 -0.149 0.000 3.070 355 V HA 0.476 4.597 4.120 0.000 0.000 0.355 355 V C 1.618 177.694 176.094 -0.030 0.000 1.400 355 V CA 0.364 62.622 62.300 -0.070 0.000 1.170 355 V CB 0.019 31.808 31.823 -0.056 0.000 1.169 355 V HN 0.167 nan 8.190 nan 0.000 0.554 356 A N 2.252 125.057 122.820 -0.025 0.000 1.877 356 A HA -0.180 4.140 4.320 0.000 0.000 0.216 356 A C 2.003 179.588 177.584 0.002 0.000 1.186 356 A CA 2.241 54.276 52.037 -0.002 0.000 0.620 356 A CB -0.589 18.417 19.000 0.009 0.000 0.822 356 A HN 0.783 nan 8.150 nan 0.000 0.443 357 D N -0.302 120.098 120.400 -0.001 0.000 2.144 357 D HA -0.214 4.426 4.640 0.000 0.000 0.199 357 D C 1.881 178.183 176.300 0.003 0.000 0.984 357 D CA 1.570 55.572 54.000 0.003 0.000 0.834 357 D CB -0.540 40.260 40.800 0.001 0.000 0.955 357 D HN 0.341 nan 8.370 nan 0.000 0.465 358 R N 1.065 121.565 120.500 -0.001 0.000 2.092 358 R HA -0.017 4.323 4.340 0.000 0.000 0.231 358 R C 2.207 178.496 176.300 -0.019 0.000 1.119 358 R CA 0.960 57.056 56.100 -0.007 0.000 0.970 358 R CB -0.848 29.451 30.300 -0.001 0.000 0.864 358 R HN 0.137 nan 8.270 nan 0.000 0.440 359 V N -0.196 119.709 119.914 -0.014 0.000 2.407 359 V HA -0.205 3.916 4.120 0.000 0.000 0.248 359 V C 2.254 178.347 176.094 -0.001 0.000 1.055 359 V CA 1.746 64.037 62.300 -0.015 0.000 1.049 359 V CB -0.351 31.466 31.823 -0.011 0.000 0.662 359 V HN 0.166 nan 8.190 nan 0.000 0.455 360 V N -0.194 119.724 119.914 0.007 0.000 2.358 360 V HA -0.248 3.873 4.120 0.000 0.000 0.246 360 V C 2.376 178.485 176.094 0.024 0.000 1.047 360 V CA 2.234 64.544 62.300 0.016 0.000 1.035 360 V CB -0.639 31.197 31.823 0.020 0.000 0.658 360 V HN 0.527 nan 8.190 nan 0.000 0.452 361 K N -0.086 120.325 120.400 0.019 0.000 2.057 361 K HA -0.108 4.213 4.320 0.000 0.000 0.206 361 K C 2.127 178.753 176.600 0.043 0.000 1.050 361 K CA 1.322 57.624 56.287 0.026 0.000 0.935 361 K CB -0.165 32.344 32.500 0.016 0.000 0.715 361 K HN 0.366 nan 8.250 nan 0.000 0.439 362 L N 0.260 121.495 121.223 0.020 0.000 2.027 362 L HA -0.145 4.196 4.340 0.000 0.000 0.206 362 L C 2.587 179.582 176.870 0.208 0.000 1.074 362 L CA 1.252 56.117 54.840 0.041 0.000 0.745 362 L CB -0.531 41.439 42.059 -0.149 0.000 0.898 362 L HN 0.269 nan 8.230 nan 0.000 0.433 363 A N -0.561 122.328 122.820 0.115 0.000 1.908 363 A HA -0.247 4.074 4.320 0.000 0.000 0.218 363 A C 2.310 179.937 177.584 0.072 0.000 1.181 363 A CA 1.752 53.842 52.037 0.088 0.000 0.627 363 A CB -0.500 18.515 19.000 0.025 0.000 0.818 363 A HN 0.405 nan 8.150 nan 0.000 0.445 364 E N 0.445 120.684 120.200 0.065 0.000 2.051 364 E HA -0.176 4.174 4.350 0.000 0.000 0.192 364 E C 2.203 178.840 176.600 0.061 0.000 0.991 364 E CA 1.451 57.881 56.400 0.051 0.000 0.799 364 E CB -0.404 29.323 29.700 0.044 0.000 0.748 364 E HN 0.466 nan 8.360 nan 0.000 0.449 365 A N 0.882 123.762 122.820 0.100 0.000 2.019 365 A HA -0.037 4.283 4.320 0.000 0.000 0.219 365 A C 2.287 179.908 177.584 0.060 0.000 1.164 365 A CA 1.869 53.971 52.037 0.108 0.000 0.644 365 A CB -0.458 18.654 19.000 0.186 0.000 0.805 365 A HN 0.331 nan 8.150 nan 0.000 0.449 366 A N -1.878 120.975 122.820 0.055 0.000 2.169 366 A HA 0.410 4.731 4.320 0.000 0.000 0.212 366 A C 1.668 179.236 177.584 -0.027 0.000 1.153 366 A CA 1.240 53.245 52.037 -0.054 0.000 0.756 366 A CB -0.679 18.280 19.000 -0.068 0.000 0.813 366 A HN 1.899 nan 8.150 nan 0.000 0.471 367 G N -1.599 107.200 108.800 -0.001 0.000 2.167 367 G HA2 -0.057 3.903 3.960 0.000 0.000 0.194 367 G HA3 -0.057 3.903 3.960 0.000 0.000 0.194 367 G C -0.255 174.639 174.900 -0.010 0.000 1.027 367 G CA -0.070 45.028 45.100 -0.003 0.000 0.717 367 G HN 0.943 nan 8.290 nan 0.000 0.501 368 V N 0.895 120.804 119.914 -0.008 0.000 2.419 368 V HA 0.548 4.669 4.120 0.000 0.000 0.287 368 V C 0.447 176.539 176.094 -0.003 0.000 1.017 368 V CA -0.543 61.746 62.300 -0.019 0.000 0.844 368 V CB 1.712 33.507 31.823 -0.047 0.000 1.011 368 V HN 0.379 nan 8.190 nan 0.000 0.429 369 S N 6.618 122.319 115.700 0.002 0.000 2.448 369 S HA 0.595 5.066 4.470 0.000 0.000 0.279 369 S C -0.148 174.461 174.600 0.015 0.000 1.195 369 S CA -0.273 57.936 58.200 0.014 0.000 1.051 369 S CB 0.170 63.382 63.200 0.020 0.000 0.948 369 S HN 0.491 nan 8.310 nan 0.000 0.493 370 L N 2.143 123.378 121.223 0.019 0.000 2.322 370 L HA 0.475 4.815 4.340 0.000 0.000 0.269 370 L C 0.595 177.489 176.870 0.040 0.000 1.012 370 L CA -0.998 53.856 54.840 0.024 0.000 0.815 370 L CB 1.267 43.334 42.059 0.013 0.000 1.295 370 L HN 0.386 nan 8.230 nan 0.000 0.438 371 T N 1.948 116.534 114.554 0.054 0.000 2.928 371 T HA 0.133 4.483 4.350 0.000 0.000 0.305 371 T C -2.290 172.442 174.700 0.052 0.000 1.035 371 T CA -0.636 61.501 62.100 0.062 0.000 1.145 371 T CB 0.351 69.264 68.868 0.074 0.000 0.963 371 T HN 0.296 nan 8.240 nan 0.000 0.545 372 P HA 0.207 nan 4.420 nan 0.000 0.266 372 P C -0.675 176.656 177.300 0.051 0.000 1.195 372 P CA -0.331 62.795 63.100 0.044 0.000 0.768 372 P CB 0.305 32.029 31.700 0.040 0.000 0.838 373 A N 2.750 125.595 122.820 0.041 0.000 2.477 373 A HA 0.452 4.773 4.320 0.000 0.000 0.246 373 A C 1.487 179.098 177.584 0.044 0.000 1.078 373 A CA 0.661 52.724 52.037 0.042 0.000 0.770 373 A CB -1.158 17.855 19.000 0.021 0.000 1.011 373 A HN 0.876 nan 8.150 nan 0.000 0.494 374 G N 0.579 109.420 108.800 0.068 0.000 2.175 374 G HA2 -0.014 3.947 3.960 0.000 0.000 0.244 374 G HA3 -0.014 3.947 3.960 0.000 0.000 0.244 374 G C 1.105 176.093 174.900 0.147 0.000 0.982 374 G CA 0.990 46.137 45.100 0.079 0.000 0.641 374 G HN 1.893 nan 8.290 nan 0.000 0.527 375 A N 0.354 123.261 122.820 0.145 0.000 1.930 375 A HA 0.196 4.516 4.320 0.000 0.000 0.217 375 A C 2.563 180.289 177.584 0.237 0.000 1.175 375 A CA 2.799 54.928 52.037 0.153 0.000 0.627 375 A CB -0.899 18.161 19.000 0.100 0.000 0.815 375 A HN 1.540 nan 8.150 nan 0.000 0.443 376 T N -3.852 110.858 114.554 0.259 0.000 3.113 376 T HA 0.107 4.458 4.350 0.000 0.000 0.263 376 T C 0.377 175.250 174.700 0.290 0.000 1.143 376 T CA 0.424 62.688 62.100 0.274 0.000 1.090 376 T CB -0.451 68.525 68.868 0.179 0.000 0.922 376 T HN 0.302 nan 8.240 nan 0.000 0.521 377 Y N 1.047 121.422 120.300 0.126 0.000 2.567 377 Y HA 0.562 5.113 4.550 0.000 0.000 0.333 377 Y C -2.487 173.182 175.900 -0.386 0.000 1.106 377 Y CA -3.027 54.981 58.100 -0.152 0.000 1.157 377 Y CB 0.983 39.381 38.460 -0.104 0.000 1.277 377 Y HN -0.126 nan 8.280 nan 0.000 0.490 378 P HA 0.089 nan 4.420 nan 0.000 0.269 378 P C -1.063 176.168 177.300 -0.116 0.000 1.209 378 P CA -0.214 62.609 63.100 -0.461 0.000 0.776 378 P CB 0.380 31.816 31.700 -0.440 0.000 0.876 379 A N 3.323 126.123 122.820 -0.033 0.000 2.572 379 A HA 0.323 4.643 4.320 0.000 0.000 0.256 379 A C 1.540 179.111 177.584 -0.023 0.000 1.041 379 A CA 0.811 52.847 52.037 -0.001 0.000 0.790 379 A CB -1.703 17.304 19.000 0.012 0.000 0.947 379 A HN 0.924 nan 8.150 nan 0.000 0.518 380 G N 1.859 110.645 108.800 -0.022 0.000 2.179 380 G HA2 -0.198 3.762 3.960 0.000 0.000 0.257 380 G HA3 -0.198 3.762 3.960 0.000 0.000 0.257 380 G C 0.141 175.006 174.900 -0.058 0.000 1.010 380 G CA 0.551 45.629 45.100 -0.037 0.000 0.736 380 G HN 0.942 nan 8.290 nan 0.000 0.513 381 Q N 0.218 119.978 119.800 -0.067 0.000 2.333 381 Q HA 0.200 4.540 4.340 0.000 0.000 0.365 381 Q C -0.778 175.144 176.000 -0.131 0.000 0.882 381 Q CA -0.319 55.434 55.803 -0.083 0.000 1.124 381 Q CB 1.012 29.712 28.738 -0.064 0.000 1.345 381 Q HN 0.497 nan 8.270 nan 0.000 0.409 382 D N 2.052 122.304 120.400 -0.247 0.000 2.443 382 D HA 0.206 4.847 4.640 0.000 0.000 0.221 382 D C -1.314 174.693 176.300 -0.487 0.000 1.097 382 D CA -1.636 52.012 54.000 -0.587 0.000 0.865 382 D CB 1.542 42.085 40.800 -0.428 0.000 1.034 382 D HN 0.008 nan 8.370 nan 0.000 0.511 383 P HA -0.025 nan 4.420 nan 0.000 0.236 383 P C 0.660 177.640 177.300 -0.534 0.000 1.177 383 P CA 0.635 63.427 63.100 -0.513 0.000 0.773 383 P CB 0.541 31.901 31.700 -0.567 0.000 0.878 384 H N -1.259 117.659 119.070 -0.253 0.000 2.506 384 H HA 0.081 4.637 4.556 0.000 0.000 0.289 384 H C 0.645 175.888 175.328 -0.142 0.000 1.009 384 H CA 0.560 56.511 56.048 -0.161 0.000 1.303 384 H CB -0.435 29.252 29.762 -0.125 0.000 1.453 384 H HN 0.092 nan 8.280 nan 0.000 0.526 385 N N 0.759 119.422 118.700 -0.062 0.000 2.756 385 N HA -0.187 4.554 4.740 0.000 0.000 0.248 385 N C 0.463 175.960 175.510 -0.021 0.000 1.062 385 N CA 0.551 53.569 53.050 -0.053 0.000 0.696 385 N CB -0.709 37.745 38.487 -0.056 0.000 0.946 385 N HN 0.428 nan 8.380 nan 0.000 0.548 386 R N -0.835 119.673 120.500 0.014 0.000 2.428 386 R HA 0.217 4.557 4.340 0.000 0.000 0.193 386 R C 0.441 176.778 176.300 0.062 0.000 0.852 386 R CA -0.321 55.793 56.100 0.023 0.000 1.055 386 R CB 0.043 30.349 30.300 0.011 0.000 1.343 386 R HN 0.286 nan 8.270 nan 0.000 0.655 387 N N 1.769 120.536 118.700 0.111 0.000 2.513 387 N HA 0.129 4.870 4.740 0.000 0.000 0.268 387 N C -0.990 174.596 175.510 0.127 0.000 1.180 387 N CA 0.480 53.624 53.050 0.156 0.000 0.948 387 N CB 0.620 39.276 38.487 0.282 0.000 1.083 387 N HN 0.001 nan 8.380 nan 0.000 0.455 388 L N 2.818 124.107 121.223 0.110 0.000 2.436 388 L HA 0.404 4.744 4.340 0.000 0.000 0.268 388 L C 0.022 176.945 176.870 0.088 0.000 0.974 388 L CA -0.767 54.124 54.840 0.086 0.000 0.826 388 L CB 2.403 44.496 42.059 0.056 0.000 1.291 388 L HN 0.488 nan 8.230 nan 0.000 0.406 389 R N 3.412 123.960 120.500 0.081 0.000 2.349 389 R HA 0.715 5.055 4.340 0.000 0.000 0.299 389 R C -1.448 174.919 176.300 0.111 0.000 1.027 389 R CA -0.417 55.734 56.100 0.085 0.000 0.958 389 R CB 0.832 31.144 30.300 0.020 0.000 1.047 389 R HN 0.572 nan 8.270 nan 0.000 0.468 390 L N 3.490 124.798 121.223 0.141 0.000 2.356 390 L HA 0.549 4.889 4.340 0.000 0.000 0.277 390 L C -0.496 176.447 176.870 0.121 0.000 0.996 390 L CA -0.990 53.896 54.840 0.077 0.000 0.822 390 L CB 2.095 44.136 42.059 -0.030 0.000 1.256 390 L HN 0.723 nan 8.230 nan 0.000 0.413 391 A N 4.404 127.265 122.820 0.067 0.000 2.654 391 A HA 0.541 4.861 4.320 0.000 0.000 0.345 391 A C -1.733 175.721 177.584 -0.217 0.000 1.368 391 A CA -1.135 50.852 52.037 -0.084 0.000 0.895 391 A CB -0.007 19.036 19.000 0.073 0.000 1.143 391 A HN 0.560 nan 8.150 nan 0.000 0.490 392 P HA -0.060 nan 4.420 nan 0.000 0.249 392 P C 1.286 178.398 177.300 -0.313 0.000 1.229 392 P CA 1.138 64.001 63.100 -0.395 0.000 0.788 392 P CB -0.017 31.300 31.700 -0.638 0.000 1.072 393 T N -2.138 112.227 114.554 -0.315 0.000 2.821 393 T HA -0.132 4.219 4.350 0.000 0.000 0.267 393 T C 2.075 176.697 174.700 -0.130 0.000 1.046 393 T CA 0.814 62.764 62.100 -0.250 0.000 1.139 393 T CB -0.398 68.185 68.868 -0.475 0.000 0.871 393 T HN -0.015 nan 8.240 nan 0.000 0.454 394 R N 3.362 123.817 120.500 -0.075 0.000 2.064 394 R HA 0.169 4.509 4.340 0.000 0.000 0.228 394 R C -1.503 174.783 176.300 -0.023 0.000 1.144 394 R CA 0.429 56.519 56.100 -0.017 0.000 0.932 394 R CB -1.478 28.842 30.300 0.034 0.000 0.833 394 R HN 0.389 nan 8.270 nan 0.000 0.429 395 P HA 0.233 nan 4.420 nan 0.000 0.274 395 P C -2.639 174.640 177.300 -0.035 0.000 1.256 395 P CA -1.348 61.737 63.100 -0.025 0.000 0.795 395 P CB 0.056 31.738 31.700 -0.030 0.000 1.038 396 P HA 0.044 nan 4.420 nan 0.000 0.273 396 P C 1.156 178.437 177.300 -0.032 0.000 1.250 396 P CA -0.198 62.887 63.100 -0.024 0.000 0.793 396 P CB 0.179 31.871 31.700 -0.013 0.000 1.011 397 V N 0.131 120.030 119.914 -0.026 0.000 2.490 397 V HA -0.237 3.883 4.120 0.000 0.000 0.250 397 V C 1.937 178.015 176.094 -0.028 0.000 1.061 397 V CA 1.998 64.282 62.300 -0.028 0.000 1.064 397 V CB -1.301 30.512 31.823 -0.016 0.000 0.670 397 V HN 0.530 nan 8.190 nan 0.000 0.461 398 E N 0.293 120.480 120.200 -0.021 0.000 2.047 398 E HA -0.171 4.179 4.350 0.000 0.000 0.191 398 E C 2.234 178.819 176.600 -0.024 0.000 0.987 398 E CA 1.298 57.688 56.400 -0.017 0.000 0.799 398 E CB -0.276 29.419 29.700 -0.009 0.000 0.752 398 E HN 0.653 nan 8.360 nan 0.000 0.449 399 E N 0.230 120.414 120.200 -0.027 0.000 2.150 399 E HA -0.125 4.225 4.350 0.000 0.000 0.193 399 E C 2.079 178.647 176.600 -0.054 0.000 0.985 399 E CA 0.992 57.372 56.400 -0.034 0.000 0.814 399 E CB 0.037 29.721 29.700 -0.027 0.000 0.752 399 E HN 0.071 nan 8.360 nan 0.000 0.466 400 V N 1.331 121.206 119.914 -0.064 0.000 2.295 400 V HA -0.262 3.859 4.120 0.000 0.000 0.246 400 V C 2.290 178.326 176.094 -0.097 0.000 1.049 400 V CA 1.687 63.932 62.300 -0.090 0.000 1.024 400 V CB -0.492 31.269 31.823 -0.103 0.000 0.648 400 V HN 0.201 nan 8.190 nan 0.000 0.447 401 R N -0.057 120.398 120.500 -0.075 0.000 2.097 401 R HA -0.178 4.162 4.340 0.000 0.000 0.236 401 R C 2.442 178.691 176.300 -0.084 0.000 1.135 401 R CA 2.192 58.249 56.100 -0.071 0.000 0.934 401 R CB -0.995 29.281 30.300 -0.040 0.000 0.846 401 R HN 0.522 nan 8.270 nan 0.000 0.431 402 T N 1.427 115.943 114.554 -0.063 0.000 2.665 402 T HA -0.129 4.222 4.350 0.000 0.000 0.268 402 T C 1.210 175.826 174.700 -0.141 0.000 1.035 402 T CA 1.225 63.286 62.100 -0.066 0.000 1.151 402 T CB -0.348 68.504 68.868 -0.026 0.000 0.862 402 T HN 0.429 nan 8.240 nan 0.000 0.438 406 V N 0.881 120.304 119.914 -0.817 0.000 2.358 406 V HA -0.182 3.938 4.120 0.000 0.000 0.246 406 V C 2.067 177.944 176.094 -0.363 0.000 1.047 406 V CA 1.966 63.801 62.300 -0.776 0.000 1.035 406 V CB -0.336 31.213 31.823 -0.457 0.000 0.658 406 V HN 0.144 nan 8.190 nan 0.000 0.452 407 V N 0.469 120.223 119.914 -0.267 0.000 2.343 407 V HA -0.241 3.880 4.120 0.000 0.000 0.247 407 V C 2.741 178.735 176.094 -0.167 0.000 1.051 407 V CA 1.970 64.168 62.300 -0.169 0.000 1.036 407 V CB -1.157 30.572 31.823 -0.157 0.000 0.654 407 V HN 0.547 nan 8.190 nan 0.000 0.451 408 A N 0.144 122.834 122.820 -0.218 0.000 1.908 408 A HA -0.155 4.165 4.320 0.000 0.000 0.218 408 A C 2.433 179.927 177.584 -0.151 0.000 1.181 408 A CA 2.212 54.134 52.037 -0.192 0.000 0.627 408 A CB -0.837 18.043 19.000 -0.200 0.000 0.818 408 A HN 0.581 nan 8.150 nan 0.000 0.445 409 A N -1.088 121.652 122.820 -0.133 0.000 1.933 409 A HA -0.162 4.159 4.320 0.000 0.000 0.218 409 A C 2.291 179.896 177.584 0.033 0.000 1.175 409 A CA 1.696 53.740 52.037 0.011 0.000 0.628 409 A CB -1.224 17.881 19.000 0.175 0.000 0.814 409 A HN 0.617 nan 8.150 nan 0.000 0.444 410 C N -0.735 118.571 119.300 0.011 0.000 2.446 410 C HA -0.029 4.431 4.460 0.000 0.000 0.277 410 C C 2.538 177.501 174.990 -0.046 0.000 1.275 410 C CA 0.814 59.828 59.018 -0.007 0.000 1.727 410 C CB -1.302 26.442 27.740 0.006 0.000 2.010 410 C HN 0.631 nan 8.230 nan 0.000 0.486 411 I N 0.648 121.188 120.570 -0.049 0.000 2.226 411 I HA -0.217 3.953 4.170 0.000 0.000 0.245 411 I C 2.784 178.895 176.117 -0.011 0.000 1.100 411 I CA 1.540 62.828 61.300 -0.020 0.000 1.374 411 I CB -0.490 37.504 38.000 -0.010 0.000 1.057 411 I HN 0.353 nan 8.210 nan 0.000 0.413 412 R N 0.106 120.535 120.500 -0.118 0.000 2.075 412 R HA -0.155 4.185 4.340 0.000 0.000 0.232 412 R C 2.283 178.566 176.300 -0.028 0.000 1.126 412 R CA 1.133 57.123 56.100 -0.183 0.000 0.963 412 R CB -0.500 29.573 30.300 -0.377 0.000 0.858 412 R HN 0.223 nan 8.270 nan 0.000 0.435 413 L N 0.925 122.124 121.223 -0.039 0.000 2.017 413 L HA -0.069 4.272 4.340 0.000 0.000 0.208 413 L C 2.261 179.112 176.870 -0.032 0.000 1.073 413 L CA 1.930 56.740 54.840 -0.049 0.000 0.745 413 L CB -0.686 41.293 42.059 -0.133 0.000 0.894 413 L HN 0.124 nan 8.230 nan 0.000 0.432 414 A N -1.731 121.073 122.820 -0.027 0.000 1.933 414 A HA -0.187 4.133 4.320 0.000 0.000 0.218 414 A C 2.239 179.873 177.584 0.084 0.000 1.175 414 A CA 2.241 54.285 52.037 0.011 0.000 0.628 414 A CB -1.122 17.876 19.000 -0.003 0.000 0.814 414 A HN 0.525 nan 8.150 nan 0.000 0.444 415 T N -0.123 114.501 114.554 0.117 0.000 2.770 415 T HA -0.080 4.270 4.350 0.000 0.000 0.263 415 T C 1.776 176.598 174.700 0.204 0.000 1.039 415 T CA 1.345 63.558 62.100 0.187 0.000 1.142 415 T CB -0.194 68.856 68.868 0.303 0.000 0.868 415 T HN 0.460 nan 8.240 nan 0.000 0.435 416 E N 1.354 121.651 120.200 0.163 0.000 2.150 416 E HA -0.092 4.259 4.350 0.000 0.000 0.193 416 E C 2.171 178.829 176.600 0.097 0.000 0.985 416 E CA 0.849 57.323 56.400 0.124 0.000 0.814 416 E CB -0.175 29.576 29.700 0.086 0.000 0.752 416 E HN 0.628 nan 8.360 nan 0.000 0.466 417 E N 0.003 120.257 120.200 0.090 0.000 2.051 417 E HA -0.196 4.154 4.350 0.000 0.000 0.192 417 E C 1.980 178.683 176.600 0.172 0.000 0.991 417 E CA 0.994 57.456 56.400 0.104 0.000 0.799 417 E CB -0.276 29.475 29.700 0.084 0.000 0.748 417 E HN 0.239 nan 8.360 nan 0.000 0.449 418 Y N 1.666 122.005 120.300 0.065 0.000 2.097 418 Y HA -0.229 4.321 4.550 0.000 0.000 0.282 418 Y C 2.225 178.159 175.900 0.056 0.000 1.152 418 Y CA 1.750 59.883 58.100 0.056 0.000 1.136 418 Y CB 0.020 38.506 38.460 0.044 0.000 0.975 418 Y HN -0.152 nan 8.280 nan 0.000 0.498 419 R N -0.225 120.364 120.500 0.148 0.000 2.105 419 R HA -0.114 4.226 4.340 0.000 0.000 0.239 419 R C 2.075 178.377 176.300 0.003 0.000 1.135 419 R CA 1.167 57.302 56.100 0.058 0.000 0.967 419 R CB -0.521 29.846 30.300 0.113 0.000 0.861 419 R HN 0.386 nan 8.270 nan 0.000 0.442 420 A N -0.171 122.681 122.820 0.054 0.000 2.302 420 A HA 0.286 4.606 4.320 0.000 0.000 0.219 420 A C 1.326 178.973 177.584 0.106 0.000 1.243 420 A CA 0.592 52.684 52.037 0.092 0.000 0.856 420 A CB -0.066 19.016 19.000 0.136 0.000 0.893 420 A HN 0.457 nan 8.150 nan 0.000 0.491 421 G N -1.245 107.546 108.800 -0.016 0.000 2.179 421 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 421 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 421 G C 0.300 175.135 174.900 -0.108 0.000 0.977 421 G CA 0.513 45.553 45.100 -0.101 0.000 0.641 421 G HN 0.706 nan 8.290 nan 0.000 0.533 422 H N 0.000 119.046 119.070 -0.040 0.000 2.539 422 H HA 0.000 4.556 4.556 0.000 0.000 0.296 422 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 422 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 422 H HN 0.000 nan 8.280 nan 0.000 0.496