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 2zba_1_C DATA FIRST_RESID 10 DATA SEQUENCE QSFDIELDII GQQPPLLSIY TQISLVYPVS DPSQYPTIVS TLEEGLKRLS DATA SEQUENCE QTFPWVAGQV KTEGISEGNT GTSKIIPYEE TPRLVVKDLR DDSSAPTIEG DATA SEQUENCE LRKAGFPLEX FDENVVAPRK TLAIXXXXXX XDPKPVLLLQ LNFIKGGLIL DATA SEQUENCE TVNGQHGAXD XTGQDAIIRL LSKACRNESF TEEEISAXNL DRKTVVPLLE DATA SEQUENCE NYKVGPELDH QIAXXXXXXX XXXAPAKATW AFFSFTPKAL SELKDAATKT DATA SEQUENCE LDASSKFVST DDALSAFIWQ STSRVRLARL DASTPTEFCR AVDXRGPXGV DATA SEQUENCE SSTYPGLLQN XTYHDSTVAE IANEPLGATA SRLRSELNSD RLRRRTQALA DATA SEQUENCE TYXHGLPDKS SVSLTAXXNP SSSIXLSSWA KVGCWEYDFG FGLGKPESVR DATA SEQUENCE RPRFEPFESL XYFXPKKPDG EFTASISLRD EDXERLKADE EWTKYAKYIG 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.952 176.000 -0.080 0.000 1.003 10 Q CA 0.000 nan 55.803 nan 0.000 1.022 10 Q CB 0.000 nan 28.738 nan 0.000 1.108 11 S N 0.082 115.670 115.700 -0.187 0.000 3.275 11 S HA 0.522 4.992 4.470 0.000 0.000 0.130 11 S C -1.443 173.194 174.600 0.061 0.000 0.772 11 S CA 0.227 58.372 58.200 -0.091 0.000 0.791 11 S CB -1.278 61.935 63.200 0.021 0.000 1.421 11 S HN 1.995 nan 8.310 nan 0.000 0.596 12 F N 0.165 120.161 119.950 0.077 0.000 2.741 12 F HA 0.866 5.393 4.527 0.000 0.000 0.311 12 F C -1.003 174.837 175.800 0.066 0.000 1.149 12 F CA -0.923 57.126 58.000 0.082 0.000 0.930 12 F CB 0.992 40.068 39.000 0.127 0.000 1.312 12 F HN 0.168 nan 8.300 nan 0.000 0.450 13 D N 1.613 122.193 120.400 0.300 0.000 2.634 13 D HA 0.333 4.973 4.640 0.000 0.000 0.236 13 D C -1.750 174.634 176.300 0.140 0.000 1.323 13 D CA 0.068 54.168 54.000 0.166 0.000 0.884 13 D CB 0.443 41.284 40.800 0.069 0.000 1.496 13 D HN 0.673 nan 8.370 nan 0.000 0.525 14 I N 2.138 122.799 120.570 0.152 0.000 2.291 14 I HA 0.243 4.414 4.170 0.000 0.000 0.290 14 I C 0.755 176.872 176.117 0.000 0.000 1.050 14 I CA -0.779 60.539 61.300 0.030 0.000 1.245 14 I CB 1.216 39.169 38.000 -0.078 0.000 1.405 14 I HN 0.289 nan 8.210 nan 0.000 0.478 15 E N 6.737 126.935 120.200 -0.003 0.000 2.414 15 E HA 0.153 4.503 4.350 0.000 0.000 0.263 15 E C -0.441 176.140 176.600 -0.031 0.000 1.000 15 E CA -0.445 55.952 56.400 -0.006 0.000 0.914 15 E CB 0.783 30.487 29.700 0.006 0.000 0.948 15 E HN 0.481 nan 8.360 nan 0.000 0.444 16 L N 3.311 124.518 121.223 -0.027 0.000 2.482 16 L HA 0.031 4.371 4.340 0.000 0.000 0.273 16 L C 0.637 177.497 176.870 -0.017 0.000 1.228 16 L CA -0.218 54.599 54.840 -0.039 0.000 0.827 16 L CB 0.162 42.204 42.059 -0.029 0.000 1.099 16 L HN 0.635 nan 8.230 nan 0.000 0.494 17 D N 1.329 121.724 120.400 -0.007 0.000 2.629 17 D HA -0.078 4.562 4.640 0.000 0.000 0.228 17 D C 1.396 177.708 176.300 0.019 0.000 1.127 17 D CA 0.432 54.446 54.000 0.023 0.000 0.855 17 D CB 1.121 41.953 40.800 0.053 0.000 1.180 17 D HN 0.391 nan 8.370 nan 0.000 0.484 18 I N 2.100 122.684 120.570 0.023 0.000 2.145 18 I HA -0.343 3.828 4.170 0.000 0.000 0.244 18 I C 2.357 178.494 176.117 0.033 0.000 1.075 18 I CA 1.293 62.616 61.300 0.038 0.000 1.332 18 I CB -0.189 37.839 38.000 0.047 0.000 1.033 18 I HN 0.474 nan 8.210 nan 0.000 0.410 19 I N 0.626 121.214 120.570 0.031 0.000 2.493 19 I HA -0.169 4.002 4.170 0.000 0.000 0.254 19 I C 2.385 178.515 176.117 0.022 0.000 1.160 19 I CA 1.276 62.596 61.300 0.034 0.000 1.445 19 I CB -0.669 37.353 38.000 0.037 0.000 1.086 19 I HN 0.269 nan 8.210 nan 0.000 0.433 20 G N -0.044 108.767 108.800 0.018 0.000 2.848 20 G HA2 -0.104 3.856 3.960 0.000 0.000 0.208 20 G HA3 -0.104 3.856 3.960 0.000 0.000 0.208 20 G C 1.305 176.200 174.900 -0.007 0.000 1.152 20 G CA -0.007 45.095 45.100 0.003 0.000 0.789 20 G HN 0.324 nan 8.290 nan 0.000 0.531 21 Q N 0.321 120.122 119.800 0.001 0.000 2.365 21 Q HA 0.080 4.420 4.340 0.000 0.000 0.203 21 Q C 0.364 176.362 176.000 -0.004 0.000 0.929 21 Q CA 0.102 55.904 55.803 -0.003 0.000 0.948 21 Q CB 0.253 28.992 28.738 0.002 0.000 1.043 21 Q HN 0.619 nan 8.270 nan 0.000 0.505 22 Q N 1.329 121.126 119.800 -0.004 0.000 2.311 22 Q HA 0.011 4.351 4.340 0.000 0.000 0.272 22 Q C -1.646 174.346 176.000 -0.012 0.000 1.012 22 Q CA -1.339 54.463 55.803 -0.003 0.000 0.891 22 Q CB 0.450 29.183 28.738 -0.007 0.000 1.201 22 Q HN -0.035 nan 8.270 nan 0.000 0.391 23 P HA -0.212 nan 4.420 nan 0.000 0.215 23 P C -1.377 175.923 177.300 0.000 0.000 1.163 23 P CA 1.472 64.573 63.100 0.002 0.000 0.894 23 P CB -0.823 30.884 31.700 0.011 0.000 0.791 24 P HA -0.157 nan 4.420 nan 0.000 0.217 24 P C 1.515 178.797 177.300 -0.030 0.000 1.151 24 P CA 1.390 64.492 63.100 0.003 0.000 0.849 24 P CB -0.573 31.130 31.700 0.006 0.000 0.787 25 L N -1.430 119.752 121.223 -0.068 0.000 2.275 25 L HA -0.101 4.239 4.340 0.000 0.000 0.215 25 L C 2.934 179.763 176.870 -0.068 0.000 1.119 25 L CA 1.026 55.799 54.840 -0.111 0.000 0.790 25 L CB -1.143 40.833 42.059 -0.139 0.000 0.919 25 L HN -0.092 nan 8.230 nan 0.000 0.443 26 L N -2.726 118.470 121.223 -0.044 0.000 2.492 26 L HA 0.099 4.439 4.340 0.000 0.000 0.223 26 L C 2.086 178.945 176.870 -0.018 0.000 1.132 26 L CA 1.618 56.433 54.840 -0.042 0.000 0.850 26 L CB -0.819 41.227 42.059 -0.021 0.000 0.966 26 L HN 0.223 nan 8.230 nan 0.000 0.454 27 S N -0.607 115.097 115.700 0.006 0.000 2.568 27 S HA 0.558 5.028 4.470 0.000 0.000 0.232 27 S C 0.325 174.965 174.600 0.067 0.000 0.975 27 S CA -0.178 58.053 58.200 0.051 0.000 0.949 27 S CB -0.203 63.033 63.200 0.060 0.000 0.829 27 S HN 0.578 nan 8.310 nan 0.000 0.479 28 I N 1.149 121.729 120.570 0.017 0.000 2.465 28 I HA 0.415 4.586 4.170 0.000 0.000 0.291 28 I C -1.298 174.788 176.117 -0.051 0.000 1.014 28 I CA -0.823 60.498 61.300 0.035 0.000 1.093 28 I CB 1.655 39.687 38.000 0.052 0.000 1.267 28 I HN 0.052 nan 8.210 nan 0.000 0.431 29 Y N 3.239 123.536 120.300 -0.005 0.000 2.335 29 Y HA 0.358 4.908 4.550 0.000 0.000 0.338 29 Y C 0.408 176.273 175.900 -0.058 0.000 0.977 29 Y CA -0.498 57.589 58.100 -0.022 0.000 1.114 29 Y CB 2.153 40.593 38.460 -0.032 0.000 1.182 29 Y HN 0.401 nan 8.280 nan 0.000 0.463 30 T N 4.812 119.381 114.554 0.024 0.000 2.817 30 T HA 0.333 4.683 4.350 0.000 0.000 0.293 30 T C -0.441 174.278 174.700 0.032 0.000 0.964 30 T CA -0.591 61.502 62.100 -0.012 0.000 1.085 30 T CB 0.331 69.079 68.868 -0.201 0.000 0.921 30 T HN 0.524 nan 8.240 nan 0.000 0.502 31 Q N 2.189 122.034 119.800 0.075 0.000 2.365 31 Q HA 0.771 5.111 4.340 0.000 0.000 0.269 31 Q C -1.018 175.049 176.000 0.112 0.000 1.061 31 Q CA -0.757 55.087 55.803 0.069 0.000 0.816 31 Q CB 2.931 31.700 28.738 0.051 0.000 1.325 31 Q HN 0.595 nan 8.270 nan 0.000 0.446 32 I N 0.315 120.923 120.570 0.064 0.000 2.752 32 I HA 0.390 4.560 4.170 0.000 0.000 0.295 32 I C -1.486 174.646 176.117 0.026 0.000 1.219 32 I CA -0.296 61.045 61.300 0.068 0.000 1.030 32 I CB 2.296 40.311 38.000 0.026 0.000 1.259 32 I HN 0.545 nan 8.210 nan 0.000 0.423 33 S N 6.943 122.629 115.700 -0.022 0.000 2.473 33 S HA 0.718 5.188 4.470 0.000 0.000 0.307 33 S C -1.097 173.455 174.600 -0.079 0.000 1.094 33 S CA -0.503 57.700 58.200 0.006 0.000 1.070 33 S CB 1.613 64.868 63.200 0.093 0.000 1.019 33 S HN 0.323 nan 8.310 nan 0.000 0.480 34 L N 3.148 124.366 121.223 -0.009 0.000 2.333 34 L HA 0.612 4.952 4.340 0.000 0.000 0.280 34 L C -0.598 176.218 176.870 -0.091 0.000 1.004 34 L CA -0.483 54.273 54.840 -0.141 0.000 0.820 34 L CB 1.664 43.724 42.059 0.001 0.000 1.247 34 L HN 0.394 nan 8.230 nan 0.000 0.416 35 V N 3.683 123.427 119.914 -0.283 0.000 2.459 35 V HA 0.547 4.667 4.120 0.000 0.000 0.295 35 V C -0.938 174.992 176.094 -0.272 0.000 1.029 35 V CA -0.758 61.505 62.300 -0.063 0.000 0.874 35 V CB 1.397 33.296 31.823 0.127 0.000 0.985 35 V HN 0.514 nan 8.190 nan 0.000 0.438 36 Y N 4.917 125.320 120.300 0.172 0.000 2.512 36 Y HA 0.593 5.143 4.550 0.000 0.000 0.348 36 Y C -2.383 173.606 175.900 0.149 0.000 0.990 36 Y CA -2.703 55.495 58.100 0.162 0.000 1.033 36 Y CB 2.511 41.085 38.460 0.190 0.000 1.259 36 Y HN 0.416 nan 8.280 nan 0.000 0.461 37 P HA 0.256 nan 4.420 nan 0.000 0.277 37 P C -1.048 176.318 177.300 0.110 0.000 1.240 37 P CA -0.301 62.906 63.100 0.178 0.000 0.798 37 P CB 1.981 33.767 31.700 0.145 0.000 0.979 38 V N 2.073 122.003 119.914 0.026 0.000 2.447 38 V HA 0.110 4.230 4.120 0.000 0.000 0.292 38 V C 1.373 177.404 176.094 -0.104 0.000 1.021 38 V CA -0.133 62.091 62.300 -0.127 0.000 0.850 38 V CB 1.142 32.733 31.823 -0.387 0.000 1.005 38 V HN 0.687 nan 8.190 nan 0.000 0.426 39 S N 1.487 117.136 115.700 -0.084 0.000 2.501 39 S HA 0.080 4.551 4.470 0.000 0.000 0.220 39 S C 0.439 174.998 174.600 -0.069 0.000 0.997 39 S CA 0.289 58.460 58.200 -0.048 0.000 0.919 39 S CB 0.169 63.356 63.200 -0.022 0.000 0.778 39 S HN 0.722 nan 8.310 nan 0.000 0.523 40 D N 1.711 122.035 120.400 -0.126 0.000 2.549 40 D HA 0.380 5.020 4.640 0.000 0.000 0.251 40 D C -2.232 173.952 176.300 -0.194 0.000 1.153 40 D CA -2.425 51.504 54.000 -0.118 0.000 0.861 40 D CB 2.085 42.825 40.800 -0.100 0.000 1.207 40 D HN -0.125 nan 8.370 nan 0.000 0.543 41 P HA -0.122 nan 4.420 nan 0.000 0.226 41 P C 1.003 178.284 177.300 -0.032 0.000 1.146 41 P CA 0.685 63.769 63.100 -0.026 0.000 0.773 41 P CB 0.085 31.833 31.700 0.081 0.000 0.772 42 S N -1.187 114.467 115.700 -0.077 0.000 2.522 42 S HA -0.074 4.396 4.470 0.000 0.000 0.227 42 S C 1.911 176.443 174.600 -0.114 0.000 0.986 42 S CA 0.331 58.494 58.200 -0.061 0.000 0.929 42 S CB -0.812 62.360 63.200 -0.047 0.000 0.769 42 S HN 0.201 nan 8.310 nan 0.000 0.529 43 Q N -0.422 119.241 119.800 -0.229 0.000 2.230 43 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 43 Q C 1.270 177.076 176.000 -0.323 0.000 0.963 43 Q CA 1.085 56.720 55.803 -0.280 0.000 0.866 43 Q CB -0.342 28.184 28.738 -0.353 0.000 0.931 43 Q HN 0.668 nan 8.270 nan 0.000 0.452 44 Y N 0.538 120.653 120.300 -0.308 0.000 2.114 44 Y HA -0.188 4.362 4.550 0.000 0.000 0.282 44 Y C -0.580 175.157 175.900 -0.272 0.000 1.165 44 Y CA 1.270 59.072 58.100 -0.496 0.000 1.148 44 Y CB -1.570 36.366 38.460 -0.873 0.000 0.972 44 Y HN 0.203 nan 8.280 nan 0.000 0.504 45 P HA -0.106 nan 4.420 nan 0.000 0.218 45 P C 1.418 178.720 177.300 0.003 0.000 1.149 45 P CA 2.172 65.294 63.100 0.036 0.000 0.817 45 P CB -0.117 31.601 31.700 0.030 0.000 0.785 46 T N -0.394 114.139 114.554 -0.036 0.000 2.737 46 T HA -0.090 4.261 4.350 0.000 0.000 0.265 46 T C 1.788 176.462 174.700 -0.043 0.000 1.038 46 T CA 1.003 63.085 62.100 -0.031 0.000 1.144 46 T CB -0.997 67.845 68.868 -0.042 0.000 0.866 46 T HN 0.057 nan 8.240 nan 0.000 0.434 47 I N 1.201 121.685 120.570 -0.143 0.000 2.145 47 I HA -0.226 3.944 4.170 0.000 0.000 0.244 47 I C 2.515 178.510 176.117 -0.202 0.000 1.075 47 I CA 1.196 62.298 61.300 -0.331 0.000 1.332 47 I CB -0.643 37.014 38.000 -0.572 0.000 1.033 47 I HN 0.098 nan 8.210 nan 0.000 0.410 48 V N 0.765 120.647 119.914 -0.053 0.000 2.295 48 V HA -0.270 3.850 4.120 0.000 0.000 0.246 48 V C 2.570 178.688 176.094 0.039 0.000 1.049 48 V CA 2.264 64.582 62.300 0.030 0.000 1.024 48 V CB -0.994 30.898 31.823 0.114 0.000 0.648 48 V HN 0.591 nan 8.190 nan 0.000 0.447 49 S N -0.390 115.333 115.700 0.038 0.000 2.383 49 S HA -0.215 4.256 4.470 0.000 0.000 0.227 49 S C 1.934 176.576 174.600 0.070 0.000 1.026 49 S CA 1.791 60.017 58.200 0.045 0.000 0.981 49 S CB -0.888 62.331 63.200 0.032 0.000 0.818 49 S HN 0.578 nan 8.310 nan 0.000 0.472 50 T N 2.823 117.438 114.554 0.102 0.000 2.708 50 T HA 0.004 4.354 4.350 0.000 0.000 0.266 50 T C 1.672 176.501 174.700 0.213 0.000 1.037 50 T CA 1.412 63.614 62.100 0.170 0.000 1.146 50 T CB -0.575 68.454 68.868 0.268 0.000 0.865 50 T HN 0.254 nan 8.240 nan 0.000 0.435 51 L N 1.321 122.704 121.223 0.266 0.000 2.046 51 L HA -0.025 4.315 4.340 0.000 0.000 0.208 51 L C 2.292 179.234 176.870 0.119 0.000 1.077 51 L CA 1.759 56.739 54.840 0.234 0.000 0.747 51 L CB -0.662 41.521 42.059 0.207 0.000 0.896 51 L HN 0.280 nan 8.230 nan 0.000 0.432 52 E N -1.107 119.143 120.200 0.083 0.000 2.077 52 E HA -0.194 4.156 4.350 0.000 0.000 0.193 52 E C 2.008 178.636 176.600 0.047 0.000 0.989 52 E CA 1.372 57.802 56.400 0.050 0.000 0.800 52 E CB -0.037 29.684 29.700 0.035 0.000 0.746 52 E HN 0.473 nan 8.360 nan 0.000 0.452 53 E N -0.151 120.081 120.200 0.054 0.000 2.106 53 E HA -0.080 4.270 4.350 0.000 0.000 0.192 53 E C 2.105 178.731 176.600 0.043 0.000 0.984 53 E CA 0.728 57.152 56.400 0.040 0.000 0.806 53 E CB -0.628 29.093 29.700 0.035 0.000 0.750 53 E HN 0.564 nan 8.360 nan 0.000 0.458 54 G N 0.717 109.558 108.800 0.069 0.000 2.418 54 G HA2 -0.217 3.744 3.960 0.000 0.000 0.217 54 G HA3 -0.217 3.744 3.960 0.000 0.000 0.217 54 G C 1.606 176.550 174.900 0.074 0.000 1.158 54 G CA 0.854 45.999 45.100 0.076 0.000 0.771 54 G HN 0.375 nan 8.290 nan 0.000 0.545 55 L N 0.353 121.615 121.223 0.065 0.000 2.042 55 L HA -0.149 4.191 4.340 0.000 0.000 0.210 55 L C 3.252 180.138 176.870 0.026 0.000 1.076 55 L CA 1.501 56.367 54.840 0.043 0.000 0.749 55 L CB -0.402 41.677 42.059 0.034 0.000 0.893 55 L HN 0.121 nan 8.230 nan 0.000 0.432 56 K N -0.471 119.943 120.400 0.023 0.000 2.009 56 K HA -0.212 4.108 4.320 0.000 0.000 0.210 56 K C 2.136 178.740 176.600 0.005 0.000 1.049 56 K CA 1.598 57.891 56.287 0.010 0.000 0.929 56 K CB -0.556 31.949 32.500 0.008 0.000 0.714 56 K HN 0.329 nan 8.250 nan 0.000 0.440 57 R N -0.109 120.399 120.500 0.013 0.000 2.091 57 R HA -0.100 4.240 4.340 0.000 0.000 0.238 57 R C 2.424 178.754 176.300 0.050 0.000 1.136 57 R CA 1.836 57.943 56.100 0.011 0.000 0.959 57 R CB -0.498 29.804 30.300 0.003 0.000 0.856 57 R HN 0.217 nan 8.270 nan 0.000 0.437 58 L N 0.189 121.468 121.223 0.093 0.000 2.017 58 L HA -0.135 4.205 4.340 0.000 0.000 0.208 58 L C 2.001 178.873 176.870 0.002 0.000 1.073 58 L CA 1.899 56.818 54.840 0.130 0.000 0.745 58 L CB -0.361 41.765 42.059 0.113 0.000 0.894 58 L HN 0.070 nan 8.230 nan 0.000 0.432 59 S N -1.038 114.643 115.700 -0.032 0.000 2.402 59 S HA -0.184 4.287 4.470 0.000 0.000 0.229 59 S C 1.823 176.377 174.600 -0.076 0.000 1.021 59 S CA 1.064 59.223 58.200 -0.069 0.000 0.974 59 S CB -0.252 62.930 63.200 -0.030 0.000 0.800 59 S HN 0.538 nan 8.310 nan 0.000 0.484 60 Q N 0.605 120.366 119.800 -0.065 0.000 2.050 60 Q HA -0.097 4.244 4.340 0.000 0.000 0.202 60 Q C 2.254 178.164 176.000 -0.150 0.000 0.980 60 Q CA 1.755 57.514 55.803 -0.074 0.000 0.840 60 Q CB -0.426 28.279 28.738 -0.056 0.000 0.898 60 Q HN 0.484 nan 8.270 nan 0.000 0.424 61 T N 0.053 114.454 114.554 -0.256 0.000 2.812 61 T HA -0.049 4.301 4.350 0.000 0.000 0.264 61 T C 0.085 174.281 174.700 -0.840 0.000 1.042 61 T CA 0.916 62.668 62.100 -0.579 0.000 1.140 61 T CB 0.024 68.466 68.868 -0.709 0.000 0.870 61 T HN 0.058 nan 8.240 nan 0.000 0.445 62 F N 0.715 120.530 119.950 -0.225 0.000 2.550 62 F HA 0.401 4.928 4.527 0.000 0.000 0.348 62 F C -2.203 173.270 175.800 -0.545 0.000 1.219 62 F CA -3.010 54.721 58.000 -0.448 0.000 1.203 62 F CB 1.226 39.778 39.000 -0.747 0.000 1.436 62 F HN -0.075 nan 8.300 nan 0.000 0.541 63 P HA -0.223 nan 4.420 nan 0.000 0.216 63 P C 1.980 179.060 177.300 -0.366 0.000 1.150 63 P CA 1.705 64.721 63.100 -0.141 0.000 0.843 63 P CB -0.122 31.621 31.700 0.071 0.000 0.787 64 W N 0.737 121.601 121.300 -0.727 0.000 2.341 64 W HA -0.158 4.502 4.660 0.000 0.000 0.283 64 W C 1.415 177.769 176.519 -0.276 0.000 1.215 64 W CA 1.271 58.059 57.345 -0.928 0.000 1.211 64 W CB -1.742 27.253 29.460 -0.774 0.000 1.131 64 W HN -0.092 nan 8.180 nan 0.000 0.552 65 V N 0.933 120.405 119.914 -0.737 0.000 2.594 65 V HA 0.003 4.123 4.120 0.000 0.000 0.253 65 V C 2.210 178.243 176.094 -0.101 0.000 1.069 65 V CA 2.180 64.157 62.300 -0.538 0.000 1.082 65 V CB -1.490 29.903 31.823 -0.716 0.000 0.680 65 V HN 0.164 nan 8.190 nan 0.000 0.469 66 A N 0.432 123.242 122.820 -0.018 0.000 2.307 66 A HA 0.612 4.933 4.320 0.000 0.000 0.218 66 A C 1.316 179.080 177.584 0.301 0.000 1.228 66 A CA 0.503 52.617 52.037 0.127 0.000 0.857 66 A CB -0.976 18.085 19.000 0.102 0.000 0.897 66 A HN 0.746 nan 8.150 nan 0.000 0.495 67 G N -0.416 108.595 108.800 0.352 0.000 2.525 67 G HA2 0.499 4.459 3.960 0.000 0.000 0.287 67 G HA3 0.499 4.459 3.960 0.000 0.000 0.287 67 G C -0.241 174.839 174.900 0.300 0.000 1.350 67 G CA -0.265 45.122 45.100 0.478 0.000 1.039 67 G HN 0.616 nan 8.290 nan 0.000 0.513 68 Q N -2.032 117.887 119.800 0.199 0.000 2.451 68 Q HA 0.638 4.979 4.340 0.000 0.000 0.281 68 Q C -1.630 174.393 176.000 0.039 0.000 1.099 68 Q CA -0.952 54.842 55.803 -0.015 0.000 0.806 68 Q CB 2.287 30.835 28.738 -0.316 0.000 1.419 68 Q HN 0.292 nan 8.270 nan 0.000 0.427 69 V N 2.061 121.972 119.914 -0.006 0.000 2.407 69 V HA 0.418 4.538 4.120 0.000 0.000 0.278 69 V C -0.262 175.825 176.094 -0.012 0.000 1.037 69 V CA -0.438 61.864 62.300 0.003 0.000 0.900 69 V CB 1.066 32.878 31.823 -0.017 0.000 0.983 69 V HN 0.605 nan 8.190 nan 0.000 0.459 70 K N 2.658 123.059 120.400 0.002 0.000 2.378 70 K HA 0.554 4.875 4.320 0.000 0.000 0.252 70 K C -0.636 175.965 176.600 0.001 0.000 0.931 70 K CA -0.514 55.772 56.287 -0.002 0.000 0.794 70 K CB 2.433 34.934 32.500 0.002 0.000 1.181 70 K HN 0.648 nan 8.250 nan 0.000 0.425 71 T N 1.857 116.410 114.554 -0.002 0.000 2.767 71 T HA 0.500 4.850 4.350 0.000 0.000 0.284 71 T C 0.178 174.878 174.700 -0.001 0.000 0.973 71 T CA -0.565 61.533 62.100 -0.002 0.000 0.996 71 T CB 1.423 70.288 68.868 -0.004 0.000 0.927 71 T HN 0.687 nan 8.240 nan 0.000 0.456 72 E N 0.248 120.447 120.200 -0.002 0.000 2.355 72 E HA 0.710 5.060 4.350 0.000 0.000 0.261 72 E C 0.778 177.374 176.600 -0.006 0.000 0.943 72 E CA -0.846 55.552 56.400 -0.003 0.000 0.806 72 E CB 0.671 30.371 29.700 -0.001 0.000 1.286 72 E HN 1.377 nan 8.360 nan 0.000 0.424 73 G N -0.249 108.547 108.800 -0.007 0.000 2.221 73 G HA2 -0.190 3.770 3.960 0.000 0.000 0.265 73 G HA3 -0.190 3.770 3.960 0.000 0.000 0.265 73 G C 0.249 175.141 174.900 -0.013 0.000 1.041 73 G CA 0.357 45.450 45.100 -0.011 0.000 0.807 73 G HN 0.767 nan 8.290 nan 0.000 0.502 74 I N 0.478 121.042 120.570 -0.009 0.000 2.428 74 I HA 0.424 4.595 4.170 0.000 0.000 0.289 74 I C 1.053 177.165 176.117 -0.009 0.000 1.019 74 I CA -0.001 61.293 61.300 -0.009 0.000 1.351 74 I CB 1.490 39.487 38.000 -0.005 0.000 1.412 74 I HN 0.168 nan 8.210 nan 0.000 0.513 75 S N 3.384 119.078 115.700 -0.010 0.000 4.002 75 S HA 0.547 5.018 4.470 0.000 0.000 0.167 75 S C 0.027 174.622 174.600 -0.008 0.000 0.914 75 S CA 0.175 58.370 58.200 -0.009 0.000 1.110 75 S CB 0.834 64.026 63.200 -0.012 0.000 1.714 75 S HN 0.756 nan 8.310 nan 0.000 0.858 76 E N -0.155 120.039 120.200 -0.010 0.000 3.386 76 E HA 0.460 4.810 4.350 0.000 0.000 0.370 76 E C 0.193 176.786 176.600 -0.012 0.000 1.006 76 E CA 0.184 56.579 56.400 -0.008 0.000 0.812 76 E CB -0.128 29.568 29.700 -0.007 0.000 1.301 76 E HN 1.744 nan 8.360 nan 0.000 0.460 77 G N 1.461 110.254 108.800 -0.012 0.000 2.187 77 G HA2 -0.229 3.731 3.960 0.000 0.000 0.261 77 G HA3 -0.229 3.731 3.960 0.000 0.000 0.261 77 G C 0.224 175.108 174.900 -0.025 0.000 1.000 77 G CA 0.583 45.672 45.100 -0.018 0.000 0.718 77 G HN 1.225 nan 8.290 nan 0.000 0.519 78 N N -0.294 118.392 118.700 -0.023 0.000 2.571 78 N HA 0.316 5.056 4.740 0.000 0.000 0.286 78 N C 1.240 176.737 175.510 -0.022 0.000 1.138 78 N CA 0.358 53.391 53.050 -0.029 0.000 0.859 78 N CB 0.954 39.422 38.487 -0.031 0.000 1.414 78 N HN 0.210 nan 8.380 nan 0.000 0.529 79 T N -0.366 114.174 114.554 -0.023 0.000 3.113 79 T HA 0.305 4.655 4.350 0.000 0.000 0.263 79 T C 1.007 175.698 174.700 -0.016 0.000 1.143 79 T CA 0.643 62.733 62.100 -0.016 0.000 1.090 79 T CB -0.246 68.614 68.868 -0.013 0.000 0.922 79 T HN 0.783 nan 8.240 nan 0.000 0.521 80 G N 0.003 108.791 108.800 -0.021 0.000 2.655 80 G HA2 0.073 4.033 3.960 0.000 0.000 0.680 80 G HA3 0.073 4.033 3.960 0.000 0.000 0.680 80 G C -0.671 174.217 174.900 -0.019 0.000 1.302 80 G CA -0.570 44.519 45.100 -0.018 0.000 0.872 80 G HN 0.531 nan 8.290 nan 0.000 0.540 81 T N 1.164 115.710 114.554 -0.014 0.000 2.840 81 T HA 0.687 5.037 4.350 0.000 0.000 0.287 81 T C 0.169 174.866 174.700 -0.005 0.000 0.991 81 T CA 0.044 62.138 62.100 -0.010 0.000 0.964 81 T CB 1.524 70.386 68.868 -0.009 0.000 0.954 81 T HN 0.837 nan 8.240 nan 0.000 0.438 82 S N 3.780 119.478 115.700 -0.004 0.000 2.616 82 S HA 0.718 5.189 4.470 0.000 0.000 0.277 82 S C -0.117 174.484 174.600 0.002 0.000 1.234 82 S CA -0.987 57.212 58.200 -0.003 0.000 1.028 82 S CB 0.792 63.987 63.200 -0.009 0.000 0.988 82 S HN 0.750 nan 8.310 nan 0.000 0.522 83 K N 0.652 121.058 120.400 0.010 0.000 2.555 83 K HA 0.499 4.819 4.320 0.000 0.000 0.279 83 K C -1.663 174.966 176.600 0.049 0.000 0.986 83 K CA -0.773 55.528 56.287 0.023 0.000 0.880 83 K CB 0.990 33.510 32.500 0.034 0.000 1.474 83 K HN 0.495 nan 8.250 nan 0.000 0.433 84 I N 2.614 123.236 120.570 0.086 0.000 2.331 84 I HA 0.378 4.548 4.170 0.000 0.000 0.292 84 I C 0.245 176.561 176.117 0.332 0.000 0.998 84 I CA -0.827 60.584 61.300 0.185 0.000 1.267 84 I CB 0.859 38.961 38.000 0.170 0.000 1.386 84 I HN 0.569 nan 8.210 nan 0.000 0.476 85 I N 4.263 125.007 120.570 0.290 0.000 3.042 85 I HA 0.693 4.863 4.170 0.000 0.000 0.310 85 I C -2.805 173.337 176.117 0.041 0.000 1.117 85 I CA -2.916 58.433 61.300 0.082 0.000 1.003 85 I CB 1.912 39.900 38.000 -0.019 0.000 1.228 85 I HN 0.180 nan 8.210 nan 0.000 0.443 86 P HA 0.016 nan 4.420 nan 0.000 0.266 86 P C -1.391 176.008 177.300 0.166 0.000 1.193 86 P CA 0.621 63.608 63.100 -0.189 0.000 0.770 86 P CB 0.307 31.792 31.700 -0.358 0.000 0.836 87 Y N 1.360 121.710 120.300 0.083 0.000 2.548 87 Y HA 0.331 4.881 4.550 0.000 0.000 0.098 87 Y C 0.031 175.966 175.900 0.058 0.000 0.926 87 Y CA 0.103 58.246 58.100 0.072 0.000 1.821 87 Y CB 0.185 38.708 38.460 0.105 0.000 1.139 87 Y HN 0.312 nan 8.280 nan 0.000 0.219 88 E N 0.506 120.581 120.200 -0.209 0.000 2.259 88 E HA 0.229 4.580 4.350 0.000 0.000 0.257 88 E C 0.421 177.002 176.600 -0.032 0.000 0.998 88 E CA -0.374 55.889 56.400 -0.229 0.000 0.866 88 E CB 1.478 30.948 29.700 -0.383 0.000 1.220 88 E HN 0.431 nan 8.360 nan 0.000 0.415 89 E N 0.024 120.203 120.200 -0.034 0.000 2.150 89 E HA -0.082 4.268 4.350 0.000 0.000 0.193 89 E C 0.488 177.099 176.600 0.019 0.000 0.985 89 E CA 1.109 57.514 56.400 0.009 0.000 0.814 89 E CB 0.117 29.814 29.700 -0.005 0.000 0.752 89 E HN 0.494 nan 8.360 nan 0.000 0.466 90 T N -1.679 112.878 114.554 0.005 0.000 2.901 90 T HA 0.405 4.756 4.350 0.000 0.000 0.293 90 T C -2.963 171.754 174.700 0.029 0.000 1.084 90 T CA -2.554 59.554 62.100 0.013 0.000 1.008 90 T CB 1.869 70.740 68.868 0.004 0.000 1.170 90 T HN -0.330 nan 8.240 nan 0.000 0.509 91 P HA 0.166 nan 4.420 nan 0.000 0.264 91 P C -0.139 177.187 177.300 0.043 0.000 1.193 91 P CA -0.213 62.921 63.100 0.057 0.000 0.763 91 P CB 0.276 31.996 31.700 0.033 0.000 0.810 92 R N 2.211 122.749 120.500 0.063 0.000 2.502 92 R HA 0.117 4.457 4.340 0.000 0.000 0.292 92 R C -0.052 176.254 176.300 0.011 0.000 0.998 92 R CA -0.140 55.978 56.100 0.031 0.000 1.056 92 R CB -0.156 30.176 30.300 0.053 0.000 0.939 92 R HN 0.382 nan 8.270 nan 0.000 0.411 93 L N 4.348 125.566 121.223 -0.008 0.000 2.313 93 L HA 0.338 4.678 4.340 0.000 0.000 0.283 93 L C -0.952 175.893 176.870 -0.042 0.000 1.013 93 L CA -0.543 54.284 54.840 -0.022 0.000 0.816 93 L CB 1.982 44.031 42.059 -0.016 0.000 1.236 93 L HN 0.248 nan 8.230 nan 0.000 0.419 94 V N 5.891 125.770 119.914 -0.058 0.000 2.394 94 V HA 0.463 4.583 4.120 0.000 0.000 0.282 94 V C -0.221 175.793 176.094 -0.133 0.000 1.031 94 V CA -0.682 61.566 62.300 -0.086 0.000 0.881 94 V CB 1.634 33.409 31.823 -0.080 0.000 0.982 94 V HN 0.538 nan 8.190 nan 0.000 0.451 95 V N 5.245 125.052 119.914 -0.177 0.000 2.370 95 V HA 0.466 4.587 4.120 0.000 0.000 0.279 95 V C -0.011 175.858 176.094 -0.375 0.000 1.029 95 V CA -0.623 61.483 62.300 -0.323 0.000 0.870 95 V CB 1.383 33.016 31.823 -0.317 0.000 0.984 95 V HN 0.879 nan 8.190 nan 0.000 0.451 96 K N 3.275 123.393 120.400 -0.469 0.000 2.502 96 K HA 0.345 4.665 4.320 0.000 0.000 0.254 96 K C -1.049 175.274 176.600 -0.462 0.000 0.947 96 K CA -0.597 55.476 56.287 -0.357 0.000 0.834 96 K CB 1.311 33.685 32.500 -0.209 0.000 1.112 96 K HN 0.635 nan 8.250 nan 0.000 0.427 97 D N 5.178 125.358 120.400 -0.368 0.000 2.339 97 D HA 0.113 4.753 4.640 0.000 0.000 0.241 97 D C 0.535 176.764 176.300 -0.118 0.000 1.183 97 D CA -0.065 53.795 54.000 -0.233 0.000 0.859 97 D CB 0.972 41.698 40.800 -0.122 0.000 1.067 97 D HN 0.621 nan 8.370 nan 0.000 0.484 98 L N 3.606 124.784 121.223 -0.074 0.000 2.607 98 L HA 0.173 4.513 4.340 0.000 0.000 0.228 98 L C 2.148 179.003 176.870 -0.025 0.000 1.123 98 L CA -0.051 54.761 54.840 -0.047 0.000 0.890 98 L CB 0.206 42.243 42.059 -0.037 0.000 1.103 98 L HN 0.187 nan 8.230 nan 0.000 0.468 99 R N 0.701 121.192 120.500 -0.016 0.000 2.189 99 R HA -0.117 4.223 4.340 0.000 0.000 0.223 99 R C 0.840 177.134 176.300 -0.010 0.000 1.092 99 R CA 1.291 57.389 56.100 -0.005 0.000 0.989 99 R CB -0.128 30.172 30.300 -0.001 0.000 0.876 99 R HN 0.417 nan 8.270 nan 0.000 0.457 100 D N -0.686 119.703 120.400 -0.018 0.000 2.424 100 D HA -0.022 4.618 4.640 0.000 0.000 0.220 100 D C -0.418 175.870 176.300 -0.020 0.000 1.150 100 D CA -0.170 53.820 54.000 -0.017 0.000 0.831 100 D CB 0.079 40.869 40.800 -0.017 0.000 0.981 100 D HN -0.131 nan 8.370 nan 0.000 0.500 101 D N 0.936 121.322 120.400 -0.024 0.000 2.373 101 D HA 0.051 4.691 4.640 0.000 0.000 0.227 101 D C 1.355 177.641 176.300 -0.023 0.000 1.091 101 D CA -0.201 53.783 54.000 -0.025 0.000 0.840 101 D CB 1.716 42.496 40.800 -0.032 0.000 1.060 101 D HN -0.011 nan 8.370 nan 0.000 0.502 102 S N 2.135 117.823 115.700 -0.020 0.000 2.399 102 S HA -0.181 4.290 4.470 0.000 0.000 0.231 102 S C 1.560 176.146 174.600 -0.023 0.000 1.022 102 S CA 1.306 59.495 58.200 -0.018 0.000 0.983 102 S CB -0.247 62.945 63.200 -0.014 0.000 0.803 102 S HN 0.373 nan 8.310 nan 0.000 0.480 103 S N 0.978 116.663 115.700 -0.025 0.000 2.575 103 S HA 0.625 5.095 4.470 0.000 0.000 0.215 103 S C 0.696 175.270 174.600 -0.044 0.000 0.966 103 S CA -0.112 58.070 58.200 -0.030 0.000 0.911 103 S CB -0.369 62.817 63.200 -0.024 0.000 0.780 103 S HN 0.777 nan 8.310 nan 0.000 0.514 104 A N 3.565 126.358 122.820 -0.045 0.000 2.425 104 A HA 0.535 4.855 4.320 0.000 0.000 0.242 104 A C -1.903 175.635 177.584 -0.076 0.000 1.077 104 A CA -1.323 50.679 52.037 -0.059 0.000 0.781 104 A CB -0.400 18.571 19.000 -0.047 0.000 1.020 104 A HN 0.397 nan 8.150 nan 0.000 0.494 105 P HA 0.230 nan 4.420 nan 0.000 0.271 105 P C -0.116 177.131 177.300 -0.088 0.000 1.218 105 P CA 0.207 63.221 63.100 -0.144 0.000 0.780 105 P CB 0.714 32.256 31.700 -0.263 0.000 0.901 106 T N -1.143 113.363 114.554 -0.080 0.000 2.930 106 T HA 0.316 4.666 4.350 0.000 0.000 0.290 106 T C 1.088 175.761 174.700 -0.045 0.000 1.052 106 T CA -0.738 61.341 62.100 -0.036 0.000 1.017 106 T CB 1.044 69.897 68.868 -0.026 0.000 1.137 106 T HN 0.102 nan 8.240 nan 0.000 0.511 107 I N 1.773 122.347 120.570 0.007 0.000 2.226 107 I HA 0.032 4.202 4.170 0.000 0.000 0.245 107 I C 2.902 178.989 176.117 -0.050 0.000 1.100 107 I CA 2.552 63.866 61.300 0.023 0.000 1.374 107 I CB -0.806 37.251 38.000 0.095 0.000 1.057 107 I HN 0.993 nan 8.210 nan 0.000 0.413 108 E N -0.001 120.176 120.200 -0.038 0.000 2.106 108 E HA -0.072 4.278 4.350 0.000 0.000 0.192 108 E C 2.281 178.821 176.600 -0.100 0.000 0.984 108 E CA 1.133 57.501 56.400 -0.053 0.000 0.806 108 E CB -1.621 28.065 29.700 -0.024 0.000 0.750 108 E HN 0.629 nan 8.360 nan 0.000 0.458 109 G N -0.037 108.699 108.800 -0.107 0.000 2.421 109 G HA2 0.007 3.967 3.960 0.000 0.000 0.217 109 G HA3 0.007 3.967 3.960 0.000 0.000 0.217 109 G C 1.824 176.602 174.900 -0.204 0.000 1.143 109 G CA 0.791 45.818 45.100 -0.122 0.000 0.784 109 G HN 0.419 nan 8.290 nan 0.000 0.541 110 L N -0.381 120.660 121.223 -0.303 0.000 2.027 110 L HA 0.015 4.355 4.340 0.000 0.000 0.206 110 L C 3.158 179.476 176.870 -0.921 0.000 1.074 110 L CA 0.890 55.382 54.840 -0.581 0.000 0.745 110 L CB -0.290 41.395 42.059 -0.623 0.000 0.898 110 L HN 0.112 nan 8.230 nan 0.000 0.433 111 R N 0.165 120.237 120.500 -0.715 0.000 2.080 111 R HA -0.208 4.133 4.340 0.000 0.000 0.236 111 R C 2.330 178.509 176.300 -0.202 0.000 1.137 111 R CA 1.688 57.542 56.100 -0.410 0.000 0.943 111 R CB -0.259 29.968 30.300 -0.122 0.000 0.846 111 R HN 0.260 nan 8.270 nan 0.000 0.431 112 K N -0.191 120.119 120.400 -0.151 0.000 2.103 112 K HA -0.127 4.193 4.320 0.000 0.000 0.207 112 K C 1.839 178.400 176.600 -0.065 0.000 1.048 112 K CA 1.606 57.846 56.287 -0.078 0.000 0.930 112 K CB -0.040 32.423 32.500 -0.062 0.000 0.716 112 K HN 0.191 nan 8.250 nan 0.000 0.444 113 A N -0.284 122.475 122.820 -0.102 0.000 2.238 113 A HA 0.274 4.595 4.320 0.000 0.000 0.210 113 A C 1.145 178.725 177.584 -0.006 0.000 1.179 113 A CA 0.593 52.600 52.037 -0.050 0.000 0.827 113 A CB 0.120 19.087 19.000 -0.053 0.000 0.856 113 A HN 0.365 nan 8.150 nan 0.000 0.488 114 G N -1.193 107.599 108.800 -0.014 0.000 2.165 114 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 114 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 114 G C 0.209 175.320 174.900 0.352 0.000 1.035 114 G CA -0.350 44.845 45.100 0.158 0.000 0.744 114 G HN 0.895 nan 8.290 nan 0.000 0.501 115 F N -1.586 118.475 119.950 0.186 0.000 2.773 115 F HA -0.154 4.374 4.527 0.000 0.000 0.251 115 F C -0.895 175.196 175.800 0.485 0.000 1.020 115 F CA 0.518 58.727 58.000 0.347 0.000 0.924 115 F CB -1.435 37.781 39.000 0.359 0.000 0.919 115 F HN 0.348 nan 8.300 nan 0.000 0.846 116 P HA 0.064 nan 4.420 nan 0.000 0.274 116 P C 0.820 178.308 177.300 0.315 0.000 1.237 116 P CA -0.473 62.818 63.100 0.319 0.000 0.793 116 P CB 1.306 33.054 31.700 0.079 0.000 0.977 117 L N 1.398 122.485 121.223 -0.226 0.000 2.131 117 L HA -0.092 4.248 4.340 0.000 0.000 0.210 117 L C 1.409 178.220 176.870 -0.098 0.000 1.092 117 L CA 1.630 56.154 54.840 -0.527 0.000 0.759 117 L CB -1.157 40.161 42.059 -1.235 0.000 0.903 117 L HN 0.422 nan 8.230 nan 0.000 0.435 121 D N 2.309 122.749 120.400 0.066 0.000 2.382 121 D HA 0.016 4.656 4.640 0.000 0.000 0.259 121 D C 1.450 177.790 176.300 0.066 0.000 1.224 121 D CA 0.476 54.505 54.000 0.048 0.000 0.894 121 D CB 1.070 41.880 40.800 0.017 0.000 1.127 121 D HN 0.742 nan 8.370 nan 0.000 0.487 122 E N 2.978 123.224 120.200 0.077 0.000 2.171 122 E HA -0.299 4.052 4.350 0.000 0.000 0.197 122 E C 0.802 177.431 176.600 0.048 0.000 0.997 122 E CA 1.351 57.796 56.400 0.075 0.000 0.810 122 E CB -0.338 29.419 29.700 0.094 0.000 0.738 122 E HN 0.496 nan 8.360 nan 0.000 0.467 123 N N 0.291 119.018 118.700 0.044 0.000 2.381 123 N HA -0.084 4.656 4.740 0.000 0.000 0.182 123 N C 1.495 177.010 175.510 0.008 0.000 1.025 123 N CA 1.200 54.265 53.050 0.025 0.000 0.888 123 N CB 0.260 38.765 38.487 0.029 0.000 0.965 123 N HN 0.041 nan 8.380 nan 0.000 0.438 124 V N -0.289 119.631 119.914 0.009 0.000 2.575 124 V HA -0.009 4.111 4.120 0.000 0.000 0.242 124 V C 1.829 177.919 176.094 -0.006 0.000 1.045 124 V CA 0.987 63.283 62.300 -0.007 0.000 1.065 124 V CB 0.190 32.002 31.823 -0.018 0.000 0.717 124 V HN 0.317 nan 8.190 nan 0.000 0.467 125 V N -2.530 117.397 119.914 0.022 0.000 3.643 125 V HA 0.680 4.800 4.120 0.000 0.000 0.280 125 V C 0.642 176.760 176.094 0.039 0.000 1.351 125 V CA 0.330 62.654 62.300 0.041 0.000 1.073 125 V CB 0.077 31.963 31.823 0.106 0.000 0.863 125 V HN 0.279 nan 8.190 nan 0.000 0.436 126 A N 1.572 124.408 122.820 0.026 0.000 2.340 126 A HA 0.847 5.167 4.320 0.000 0.000 0.331 126 A C -1.534 176.034 177.584 -0.027 0.000 1.140 126 A CA -1.614 50.428 52.037 0.009 0.000 0.801 126 A CB 1.174 20.184 19.000 0.018 0.000 1.234 126 A HN 0.189 nan 8.150 nan 0.000 0.469 127 P HA -0.004 nan 4.420 nan 0.000 0.233 127 P C 0.264 177.499 177.300 -0.108 0.000 1.167 127 P CA 0.854 63.911 63.100 -0.073 0.000 0.770 127 P CB 0.346 32.002 31.700 -0.073 0.000 0.837 128 R N -0.958 119.462 120.500 -0.134 0.000 2.709 128 R HA 0.285 4.625 4.340 0.000 0.000 0.270 128 R C -0.897 175.325 176.300 -0.129 0.000 1.038 128 R CA -0.712 55.280 56.100 -0.180 0.000 0.872 128 R CB 1.609 31.677 30.300 -0.386 0.000 1.259 128 R HN -0.240 nan 8.270 nan 0.000 0.473 129 K N 0.222 120.576 120.400 -0.077 0.000 2.202 129 K HA 0.155 4.475 4.320 0.000 0.000 0.264 129 K C 0.805 177.406 176.600 0.001 0.000 1.010 129 K CA -0.028 56.254 56.287 -0.008 0.000 0.940 129 K CB 0.866 33.386 32.500 0.034 0.000 0.983 129 K HN 0.490 nan 8.250 nan 0.000 0.475 130 T N 1.338 115.869 114.554 -0.038 0.000 2.708 130 T HA -0.087 4.263 4.350 0.000 0.000 0.266 130 T C 0.701 175.374 174.700 -0.045 0.000 1.037 130 T CA 1.108 63.122 62.100 -0.143 0.000 1.146 130 T CB -0.019 68.442 68.868 -0.678 0.000 0.865 130 T HN 0.303 nan 8.240 nan 0.000 0.435 131 L N 0.371 121.595 121.223 0.002 0.000 2.334 131 L HA 0.623 4.963 4.340 0.000 0.000 0.273 131 L C 0.110 177.045 176.870 0.108 0.000 1.013 131 L CA -1.290 53.601 54.840 0.085 0.000 0.816 131 L CB 1.319 43.479 42.059 0.168 0.000 1.278 131 L HN -0.027 nan 8.230 nan 0.000 0.431 132 A N 3.337 126.225 122.820 0.112 0.000 2.666 132 A HA 0.655 4.975 4.320 0.000 0.000 0.301 132 A C 0.009 177.645 177.584 0.087 0.000 1.470 132 A CA 0.487 52.582 52.037 0.097 0.000 1.159 132 A CB -1.001 18.055 19.000 0.092 0.000 1.116 132 A HN 0.814 nan 8.150 nan 0.000 0.548 142 P HA 0.374 nan 4.420 nan 0.000 0.275 142 P C -1.141 176.125 177.300 -0.057 0.000 1.228 142 P CA 0.086 63.146 63.100 -0.066 0.000 0.786 142 P CB 0.778 32.430 31.700 -0.080 0.000 0.927 143 K N 2.582 122.928 120.400 -0.090 0.000 2.679 143 K HA 0.323 4.643 4.320 0.000 0.000 0.188 143 K C -2.564 174.035 176.600 -0.002 0.000 1.055 143 K CA -1.597 54.719 56.287 0.048 0.000 1.006 143 K CB 1.122 33.653 32.500 0.053 0.000 1.317 143 K HN 0.345 nan 8.250 nan 0.000 0.584 144 P HA -0.049 nan 4.420 nan 0.000 0.269 144 P C 1.023 178.425 177.300 0.171 0.000 1.209 144 P CA -0.232 62.861 63.100 -0.012 0.000 0.776 144 P CB 0.948 32.708 31.700 0.100 0.000 0.876 145 V N 1.960 121.963 119.914 0.149 0.000 2.358 145 V HA -0.116 4.004 4.120 0.000 0.000 0.246 145 V C 1.109 177.304 176.094 0.169 0.000 1.047 145 V CA 1.757 64.145 62.300 0.147 0.000 1.035 145 V CB -0.593 31.345 31.823 0.192 0.000 0.658 145 V HN 0.402 nan 8.190 nan 0.000 0.452 146 L N -0.548 120.776 121.223 0.167 0.000 2.464 146 L HA 0.637 4.978 4.340 0.000 0.000 0.266 146 L C -1.305 175.635 176.870 0.117 0.000 0.965 146 L CA -0.108 54.810 54.840 0.130 0.000 0.833 146 L CB 1.918 44.012 42.059 0.059 0.000 1.296 146 L HN 0.007 nan 8.230 nan 0.000 0.405 147 L N 5.083 126.360 121.223 0.090 0.000 2.401 147 L HA 0.708 5.048 4.340 0.000 0.000 0.266 147 L C -1.350 175.529 176.870 0.015 0.000 0.991 147 L CA -0.553 54.309 54.840 0.037 0.000 0.818 147 L CB 2.097 44.140 42.059 -0.025 0.000 1.321 147 L HN 0.417 nan 8.230 nan 0.000 0.413 148 L N 2.033 123.257 121.223 0.002 0.000 2.354 148 L HA 0.657 4.998 4.340 0.000 0.000 0.264 148 L C -0.654 176.202 176.870 -0.024 0.000 1.008 148 L CA -0.272 54.564 54.840 -0.007 0.000 0.819 148 L CB 2.025 44.079 42.059 -0.007 0.000 1.339 148 L HN 0.530 nan 8.230 nan 0.000 0.420 149 Q N 1.661 121.447 119.800 -0.024 0.000 2.274 149 Q HA 0.561 4.901 4.340 0.000 0.000 0.268 149 Q C -1.892 174.086 176.000 -0.037 0.000 1.015 149 Q CA -0.709 55.068 55.803 -0.044 0.000 0.775 149 Q CB 1.944 30.657 28.738 -0.041 0.000 1.256 149 Q HN 0.524 nan 8.270 nan 0.000 0.442 150 L N 4.381 125.557 121.223 -0.078 0.000 2.257 150 L HA 0.457 4.798 4.340 0.000 0.000 0.290 150 L C -1.063 175.710 176.870 -0.162 0.000 1.044 150 L CA 0.104 54.908 54.840 -0.059 0.000 0.810 150 L CB 1.078 43.108 42.059 -0.049 0.000 1.193 150 L HN 0.620 nan 8.230 nan 0.000 0.425 151 N N 5.591 124.277 118.700 -0.024 0.000 2.476 151 N HA 0.271 5.011 4.740 0.000 0.000 0.257 151 N C -1.161 174.446 175.510 0.161 0.000 0.970 151 N CA -0.477 52.544 53.050 -0.050 0.000 0.938 151 N CB 1.136 39.630 38.487 0.011 0.000 1.144 151 N HN 0.244 nan 8.380 nan 0.000 0.500 152 F N 3.164 123.049 119.950 -0.108 0.000 2.472 152 F HA 0.357 4.884 4.527 0.000 0.000 0.364 152 F C 1.159 176.899 175.800 -0.101 0.000 1.090 152 F CA -1.227 56.658 58.000 -0.191 0.000 1.188 152 F CB -0.155 38.482 39.000 -0.606 0.000 1.105 152 F HN 0.316 nan 8.300 nan 0.000 0.536 153 I N -0.380 120.309 120.570 0.198 0.000 2.957 153 I HA 0.561 4.731 4.170 0.000 0.000 0.310 153 I C -0.504 175.690 176.117 0.128 0.000 1.063 153 I CA -1.398 59.971 61.300 0.115 0.000 1.033 153 I CB 1.934 39.988 38.000 0.090 0.000 1.230 153 I HN 0.256 nan 8.210 nan 0.000 0.447 154 K N 2.378 122.824 120.400 0.076 0.000 2.412 154 K HA 0.287 4.607 4.320 0.000 0.000 0.284 154 K C 0.825 177.479 176.600 0.091 0.000 1.046 154 K CA 0.844 57.176 56.287 0.076 0.000 0.999 154 K CB 0.439 32.961 32.500 0.037 0.000 0.941 154 K HN 1.065 nan 8.250 nan 0.000 0.474 155 G N 1.858 110.725 108.800 0.112 0.000 2.153 155 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 155 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 155 G C 0.340 175.310 174.900 0.116 0.000 0.994 155 G CA 0.112 45.267 45.100 0.093 0.000 0.698 155 G HN 1.021 nan 8.290 nan 0.000 0.521 156 G N -1.801 107.109 108.800 0.182 0.000 2.428 156 G HA2 0.680 4.640 3.960 0.000 0.000 0.305 156 G HA3 0.680 4.640 3.960 0.000 0.000 0.305 156 G C -1.876 173.205 174.900 0.302 0.000 1.260 156 G CA 0.007 45.231 45.100 0.207 0.000 0.853 156 G HN 1.352 nan 8.290 nan 0.000 0.480 157 L N -0.395 121.012 121.223 0.306 0.000 2.482 157 L HA 0.803 5.143 4.340 0.000 0.000 0.263 157 L C -1.440 175.634 176.870 0.340 0.000 0.957 157 L CA -0.560 54.491 54.840 0.351 0.000 0.836 157 L CB 2.054 44.300 42.059 0.311 0.000 1.324 157 L HN 0.531 nan 8.230 nan 0.000 0.406 158 I N 5.294 126.034 120.570 0.284 0.000 2.439 158 I HA 0.333 4.503 4.170 0.000 0.000 0.283 158 I C -1.133 175.115 176.117 0.219 0.000 1.023 158 I CA -0.706 60.751 61.300 0.261 0.000 1.100 158 I CB 1.783 39.917 38.000 0.222 0.000 1.238 158 I HN 0.374 nan 8.210 nan 0.000 0.445 159 L N 7.107 128.480 121.223 0.250 0.000 2.260 159 L HA 0.463 4.804 4.340 0.000 0.000 0.289 159 L C -0.125 176.812 176.870 0.112 0.000 1.057 159 L CA 0.609 55.545 54.840 0.159 0.000 0.811 159 L CB 0.963 43.121 42.059 0.166 0.000 1.184 159 L HN 0.487 nan 8.230 nan 0.000 0.429 160 T N 4.700 119.297 114.554 0.072 0.000 2.794 160 T HA 0.613 4.963 4.350 0.000 0.000 0.280 160 T C -0.572 174.147 174.700 0.032 0.000 0.987 160 T CA -0.423 61.712 62.100 0.059 0.000 0.993 160 T CB 1.475 70.380 68.868 0.062 0.000 0.939 160 T HN 0.330 nan 8.240 nan 0.000 0.449 161 V N 4.107 124.041 119.914 0.034 0.000 2.409 161 V HA 0.447 4.567 4.120 0.000 0.000 0.291 161 V C -0.376 175.737 176.094 0.030 0.000 1.020 161 V CA -1.034 61.282 62.300 0.027 0.000 0.848 161 V CB 1.666 33.509 31.823 0.033 0.000 0.990 161 V HN 0.753 nan 8.190 nan 0.000 0.430 162 N N 2.607 121.335 118.700 0.046 0.000 2.430 162 N HA 0.758 5.499 4.740 0.000 0.000 0.292 162 N C 0.010 175.623 175.510 0.171 0.000 1.051 162 N CA -0.076 53.040 53.050 0.110 0.000 0.917 162 N CB 2.019 40.547 38.487 0.068 0.000 1.164 162 N HN 0.929 nan 8.380 nan 0.000 0.484 163 G N 0.455 109.364 108.800 0.180 0.000 2.687 163 G HA2 0.218 4.178 3.960 0.000 0.000 0.301 163 G HA3 0.218 4.178 3.960 0.000 0.000 0.301 163 G C -1.057 173.775 174.900 -0.113 0.000 1.416 163 G CA -0.452 44.696 45.100 0.079 0.000 1.005 163 G HN 0.290 nan 8.290 nan 0.000 0.509 164 Q N 1.013 120.625 119.800 -0.313 0.000 2.255 164 Q HA -0.000 4.340 4.340 0.000 0.000 0.280 164 Q C 0.904 176.716 176.000 -0.314 0.000 1.068 164 Q CA 0.268 55.633 55.803 -0.730 0.000 0.911 164 Q CB 0.302 28.750 28.738 -0.483 0.000 1.157 164 Q HN 0.884 nan 8.270 nan 0.000 0.380 165 H N 2.057 120.908 119.070 -0.364 0.000 2.491 165 H HA -0.048 4.508 4.556 0.000 0.000 0.290 165 H C 1.476 176.724 175.328 -0.133 0.000 1.050 165 H CA 0.836 56.774 56.048 -0.184 0.000 1.309 165 H CB 0.598 30.285 29.762 -0.124 0.000 1.392 165 H HN 0.824 nan 8.280 nan 0.000 0.554 166 G N 0.084 108.881 108.800 -0.005 0.000 2.448 166 G HA2 -0.013 3.947 3.960 0.000 0.000 0.218 166 G HA3 -0.013 3.947 3.960 0.000 0.000 0.218 166 G C 0.686 175.570 174.900 -0.027 0.000 1.135 166 G CA 0.436 45.525 45.100 -0.019 0.000 0.784 166 G HN 0.461 nan 8.290 nan 0.000 0.543 172 G N 1.109 109.828 108.800 -0.135 0.000 2.422 172 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 172 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 172 G C 1.291 176.099 174.900 -0.154 0.000 1.146 172 G CA 1.559 46.564 45.100 -0.159 0.000 0.769 172 G HN 0.539 nan 8.290 nan 0.000 0.547 173 Q N -0.015 119.679 119.800 -0.177 0.000 2.079 173 Q HA -0.124 4.217 4.340 0.000 0.000 0.200 173 Q C 2.169 178.097 176.000 -0.120 0.000 0.974 173 Q CA 1.689 57.398 55.803 -0.158 0.000 0.840 173 Q CB -0.223 28.384 28.738 -0.218 0.000 0.898 173 Q HN 0.424 nan 8.270 nan 0.000 0.430 174 D N -0.255 120.070 120.400 -0.126 0.000 2.149 174 D HA -0.160 4.480 4.640 0.000 0.000 0.198 174 D C 1.677 177.958 176.300 -0.031 0.000 0.990 174 D CA 1.502 55.486 54.000 -0.026 0.000 0.839 174 D CB -0.179 40.604 40.800 -0.030 0.000 0.948 174 D HN 0.391 nan 8.370 nan 0.000 0.460 175 A N 0.239 123.012 122.820 -0.078 0.000 1.883 175 A HA -0.143 4.177 4.320 0.000 0.000 0.217 175 A C 2.505 179.987 177.584 -0.170 0.000 1.186 175 A CA 1.480 53.449 52.037 -0.113 0.000 0.624 175 A CB -0.824 18.105 19.000 -0.119 0.000 0.822 175 A HN 0.390 nan 8.150 nan 0.000 0.444 176 I N -0.423 120.051 120.570 -0.159 0.000 2.252 176 I HA -0.238 3.933 4.170 0.000 0.000 0.245 176 I C 2.303 178.334 176.117 -0.143 0.000 1.102 176 I CA 1.256 62.449 61.300 -0.179 0.000 1.385 176 I CB -0.348 37.569 38.000 -0.139 0.000 1.064 176 I HN 0.306 nan 8.210 nan 0.000 0.414 177 I N 0.330 120.839 120.570 -0.101 0.000 2.226 177 I HA -0.298 3.872 4.170 0.000 0.000 0.245 177 I C 2.799 178.695 176.117 -0.368 0.000 1.100 177 I CA 1.225 62.492 61.300 -0.055 0.000 1.374 177 I CB -0.469 37.593 38.000 0.104 0.000 1.057 177 I HN 0.195 nan 8.210 nan 0.000 0.413 178 R N 1.260 121.394 120.500 -0.611 0.000 2.096 178 R HA -0.195 4.145 4.340 0.000 0.000 0.240 178 R C 2.324 178.346 176.300 -0.463 0.000 1.139 178 R CA 1.666 57.209 56.100 -0.928 0.000 0.952 178 R CB -0.220 29.793 30.300 -0.479 0.000 0.854 178 R HN 0.343 nan 8.270 nan 0.000 0.436 179 L N 0.442 121.525 121.223 -0.234 0.000 2.156 179 L HA -0.157 4.183 4.340 0.000 0.000 0.208 179 L C 2.444 179.381 176.870 0.112 0.000 1.095 179 L CA 0.372 55.203 54.840 -0.015 0.000 0.770 179 L CB -0.422 41.525 42.059 -0.187 0.000 0.914 179 L HN 0.281 nan 8.230 nan 0.000 0.439 180 L N -0.512 120.714 121.223 0.005 0.000 2.046 180 L HA -0.209 4.131 4.340 0.000 0.000 0.208 180 L C 2.703 179.618 176.870 0.075 0.000 1.077 180 L CA 1.893 56.792 54.840 0.099 0.000 0.747 180 L CB -0.596 41.553 42.059 0.149 0.000 0.896 180 L HN 0.122 nan 8.230 nan 0.000 0.432 181 S N -0.981 114.610 115.700 -0.181 0.000 2.368 181 S HA -0.210 4.260 4.470 0.000 0.000 0.225 181 S C 2.082 176.544 174.600 -0.230 0.000 1.030 181 S CA 1.459 59.381 58.200 -0.462 0.000 0.999 181 S CB -0.178 62.371 63.200 -1.085 0.000 0.844 181 S HN 0.527 nan 8.310 nan 0.000 0.459 182 K N 0.791 121.104 120.400 -0.145 0.000 2.032 182 K HA -0.044 4.276 4.320 0.000 0.000 0.209 182 K C 2.435 178.979 176.600 -0.092 0.000 1.048 182 K CA 1.247 57.485 56.287 -0.082 0.000 0.927 182 K CB -0.467 32.047 32.500 0.023 0.000 0.712 182 K HN 0.423 nan 8.250 nan 0.000 0.441 183 A N 1.059 123.886 122.820 0.012 0.000 1.917 183 A HA -0.231 4.089 4.320 0.000 0.000 0.219 183 A C 2.409 179.985 177.584 -0.014 0.000 1.182 183 A CA 1.810 53.844 52.037 -0.005 0.000 0.633 183 A CB -1.093 18.014 19.000 0.179 0.000 0.819 183 A HN 0.472 nan 8.150 nan 0.000 0.448 184 C N -1.068 118.246 119.300 0.023 0.000 2.435 184 C HA -0.014 4.446 4.460 0.000 0.000 0.279 184 C C 2.524 177.509 174.990 -0.008 0.000 1.321 184 C CA 0.885 59.925 59.018 0.037 0.000 1.752 184 C CB -1.295 26.493 27.740 0.080 0.000 1.959 184 C HN 0.552 nan 8.230 nan 0.000 0.500 185 R N 0.854 121.321 120.500 -0.055 0.000 2.310 185 R HA 0.045 4.386 4.340 0.000 0.000 0.202 185 R C 0.615 176.871 176.300 -0.074 0.000 0.933 185 R CA 0.133 56.195 56.100 -0.064 0.000 1.054 185 R CB -0.362 29.886 30.300 -0.087 0.000 0.985 185 R HN 0.435 nan 8.270 nan 0.000 0.489 186 N N 2.087 120.733 118.700 -0.089 0.000 2.721 186 N HA -0.190 4.550 4.740 0.000 0.000 0.249 186 N C -1.324 174.094 175.510 -0.153 0.000 1.072 186 N CA 0.801 53.781 53.050 -0.117 0.000 0.710 186 N CB -0.821 37.620 38.487 -0.077 0.000 0.993 186 N HN 0.414 nan 8.380 nan 0.000 0.547 187 E N -0.249 119.837 120.200 -0.190 0.000 2.231 187 E HA 0.328 4.678 4.350 0.000 0.000 0.277 187 E C -0.070 176.320 176.600 -0.350 0.000 0.999 187 E CA -0.611 55.668 56.400 -0.203 0.000 0.827 187 E CB 1.208 30.822 29.700 -0.143 0.000 1.101 187 E HN 0.293 nan 8.360 nan 0.000 0.393 188 S N 2.134 117.668 115.700 -0.277 0.000 2.585 188 S HA 0.206 4.677 4.470 0.000 0.000 0.273 188 S C -0.550 173.883 174.600 -0.280 0.000 1.339 188 S CA -0.612 57.390 58.200 -0.330 0.000 1.028 188 S CB 0.206 63.313 63.200 -0.155 0.000 0.906 188 S HN 0.264 nan 8.310 nan 0.000 0.528 189 F N 2.054 122.007 119.950 0.006 0.000 2.375 189 F HA 0.325 4.852 4.527 0.000 0.000 0.333 189 F C 1.462 177.283 175.800 0.034 0.000 1.104 189 F CA -0.786 57.239 58.000 0.042 0.000 1.149 189 F CB 0.501 39.567 39.000 0.110 0.000 1.190 189 F HN 0.620 nan 8.300 nan 0.000 0.533 190 T N -1.377 113.321 114.554 0.239 0.000 2.868 190 T HA 0.143 4.493 4.350 0.000 0.000 0.292 190 T C 0.993 175.783 174.700 0.149 0.000 1.028 190 T CA -0.713 61.472 62.100 0.141 0.000 1.059 190 T CB 0.953 69.880 68.868 0.099 0.000 0.991 190 T HN 0.559 nan 8.240 nan 0.000 0.531 191 E N 0.410 120.672 120.200 0.103 0.000 2.110 191 E HA -0.163 4.187 4.350 0.000 0.000 0.193 191 E C 1.942 178.594 176.600 0.087 0.000 0.988 191 E CA 0.957 57.412 56.400 0.093 0.000 0.804 191 E CB -0.187 29.552 29.700 0.064 0.000 0.745 191 E HN 0.818 nan 8.360 nan 0.000 0.458 192 E N 1.313 121.556 120.200 0.072 0.000 2.085 192 E HA -0.215 4.136 4.350 0.000 0.000 0.194 192 E C 1.753 178.390 176.600 0.062 0.000 0.994 192 E CA 1.112 57.547 56.400 0.058 0.000 0.801 192 E CB 0.090 29.817 29.700 0.045 0.000 0.743 192 E HN 0.368 nan 8.360 nan 0.000 0.453 193 E N 0.139 120.386 120.200 0.078 0.000 2.077 193 E HA -0.174 4.176 4.350 0.000 0.000 0.193 193 E C 2.213 178.849 176.600 0.059 0.000 0.989 193 E CA 1.013 57.443 56.400 0.050 0.000 0.800 193 E CB -0.064 29.683 29.700 0.078 0.000 0.746 193 E HN 0.267 nan 8.360 nan 0.000 0.452 194 I N 1.083 121.753 120.570 0.166 0.000 2.226 194 I HA -0.228 3.942 4.170 0.000 0.000 0.245 194 I C 2.278 178.502 176.117 0.179 0.000 1.100 194 I CA 1.245 62.702 61.300 0.261 0.000 1.374 194 I CB -1.155 36.975 38.000 0.217 0.000 1.057 194 I HN 0.000 nan 8.210 nan 0.000 0.413 195 S N 0.753 116.520 115.700 0.111 0.000 2.368 195 S HA 0.004 4.475 4.470 0.000 0.000 0.225 195 S C 1.392 176.034 174.600 0.070 0.000 1.030 195 S CA 0.833 59.082 58.200 0.082 0.000 0.999 195 S CB -0.332 62.903 63.200 0.058 0.000 0.844 195 S HN 0.524 nan 8.310 nan 0.000 0.459 199 L N 2.343 123.600 121.223 0.057 0.000 2.499 199 L HA 0.126 4.466 4.340 0.000 0.000 0.273 199 L C 0.280 177.174 176.870 0.039 0.000 1.195 199 L CA 0.227 55.103 54.840 0.061 0.000 0.882 199 L CB 0.247 42.368 42.059 0.104 0.000 1.133 199 L HN 0.130 nan 8.230 nan 0.000 0.483 200 D N 3.325 123.723 120.400 -0.002 0.000 2.417 200 D HA 0.042 4.682 4.640 0.000 0.000 0.250 200 D C 0.953 177.245 176.300 -0.013 0.000 1.166 200 D CA 0.327 54.315 54.000 -0.020 0.000 0.881 200 D CB 0.751 41.536 40.800 -0.024 0.000 1.164 200 D HN 0.532 nan 8.370 nan 0.000 0.467 201 R N 2.175 122.673 120.500 -0.004 0.000 2.161 201 R HA -0.052 4.289 4.340 0.000 0.000 0.213 201 R C 2.007 178.301 176.300 -0.010 0.000 1.055 201 R CA 0.318 56.443 56.100 0.041 0.000 0.996 201 R CB 0.024 30.332 30.300 0.014 0.000 0.901 201 R HN 0.238 nan 8.270 nan 0.000 0.456 202 K N 0.276 120.660 120.400 -0.026 0.000 2.152 202 K HA -0.078 4.242 4.320 0.000 0.000 0.206 202 K C 1.894 178.454 176.600 -0.068 0.000 1.048 202 K CA 1.750 58.017 56.287 -0.032 0.000 0.933 202 K CB -0.417 32.070 32.500 -0.021 0.000 0.721 202 K HN 0.607 nan 8.250 nan 0.000 0.447 203 T N -3.262 111.245 114.554 -0.077 0.000 3.200 203 T HA 0.224 4.575 4.350 0.000 0.000 0.284 203 T C 1.301 175.929 174.700 -0.119 0.000 1.009 203 T CA 0.149 62.190 62.100 -0.098 0.000 0.907 203 T CB 0.504 69.323 68.868 -0.081 0.000 1.120 203 T HN 0.014 nan 8.240 nan 0.000 0.534 204 V N 1.452 121.278 119.914 -0.147 0.000 2.626 204 V HA 0.135 4.255 4.120 0.000 0.000 0.252 204 V C 0.665 176.648 176.094 -0.184 0.000 1.067 204 V CA 1.089 63.249 62.300 -0.232 0.000 1.081 204 V CB -0.014 31.558 31.823 -0.418 0.000 0.686 204 V HN 0.531 nan 8.190 nan 0.000 0.468 205 V N 2.638 122.472 119.914 -0.134 0.000 2.313 205 V HA 0.384 4.504 4.120 0.000 0.000 0.278 205 V C -2.330 173.701 176.094 -0.106 0.000 1.017 205 V CA -1.692 60.542 62.300 -0.109 0.000 0.823 205 V CB 0.915 32.688 31.823 -0.083 0.000 1.010 205 V HN 0.354 nan 8.190 nan 0.000 0.443 206 P HA 0.144 nan 4.420 nan 0.000 0.267 206 P C -0.335 176.909 177.300 -0.094 0.000 1.205 206 P CA -0.291 62.755 63.100 -0.091 0.000 0.765 206 P CB 0.459 32.115 31.700 -0.074 0.000 0.828 207 L N 3.486 124.648 121.223 -0.102 0.000 2.464 207 L HA 0.170 4.510 4.340 0.000 0.000 0.264 207 L C 0.481 177.313 176.870 -0.064 0.000 1.199 207 L CA 0.025 54.809 54.840 -0.094 0.000 0.818 207 L CB -0.215 41.775 42.059 -0.115 0.000 1.102 207 L HN 0.275 nan 8.230 nan 0.000 0.473 208 L N 1.903 123.088 121.223 -0.063 0.000 2.371 208 L HA 0.166 4.507 4.340 0.000 0.000 0.272 208 L C 1.370 178.267 176.870 0.045 0.000 1.124 208 L CA -0.211 54.612 54.840 -0.030 0.000 0.816 208 L CB 0.655 42.652 42.059 -0.104 0.000 1.129 208 L HN 0.689 nan 8.230 nan 0.000 0.448 209 E N 1.793 122.025 120.200 0.052 0.000 2.028 209 E HA -0.155 4.195 4.350 0.000 0.000 0.191 209 E C 0.774 177.419 176.600 0.075 0.000 0.988 209 E CA 1.510 57.940 56.400 0.051 0.000 0.799 209 E CB 0.094 29.815 29.700 0.036 0.000 0.755 209 E HN 0.805 nan 8.360 nan 0.000 0.447 210 N N -0.068 118.691 118.700 0.099 0.000 2.752 210 N HA 0.122 4.862 4.740 0.000 0.000 0.260 210 N C -1.640 173.947 175.510 0.129 0.000 1.562 210 N CA -0.347 52.758 53.050 0.092 0.000 0.788 210 N CB 0.217 38.735 38.487 0.053 0.000 1.192 210 N HN 0.079 nan 8.380 nan 0.000 0.503 211 Y N 1.364 121.683 120.300 0.031 0.000 2.327 211 Y HA 0.553 5.103 4.550 0.000 0.000 0.336 211 Y C 0.365 176.292 175.900 0.045 0.000 1.035 211 Y CA -0.571 57.550 58.100 0.036 0.000 1.165 211 Y CB 0.772 39.258 38.460 0.044 0.000 1.181 211 Y HN 0.567 nan 8.280 nan 0.000 0.494 212 K N 5.673 125.713 120.400 -0.600 0.000 2.213 212 K HA 0.610 4.931 4.320 0.000 0.000 0.270 212 K C -0.747 175.308 176.600 -0.909 0.000 1.002 212 K CA -0.452 55.530 56.287 -0.508 0.000 0.868 212 K CB 1.149 nan 32.500 nan 0.000 1.093 212 K HN 0.813 nan 8.250 nan 0.000 0.454 213 V N 3.400 123.036 119.914 -0.464 0.000 2.555 213 V HA 0.351 4.472 4.120 0.000 0.000 0.299 213 V C 0.894 176.810 176.094 -0.298 0.000 1.012 213 V CA 1.332 63.457 62.300 -0.292 0.000 1.180 213 V CB -0.235 31.506 31.823 -0.136 0.000 0.887 213 V HN 1.066 nan 8.190 nan 0.000 0.476 214 G N 6.662 115.346 108.800 -0.193 0.000 3.211 214 G HA2 0.564 4.524 3.960 0.000 0.000 0.167 214 G HA3 0.564 4.524 3.960 0.000 0.000 0.167 214 G C -1.997 172.891 174.900 -0.021 0.000 1.212 214 G CA 0.229 45.275 45.100 -0.090 0.000 0.928 214 G HN 0.494 nan 8.290 nan 0.000 0.607 215 P HA 0.177 nan 4.420 nan 0.000 0.245 215 P C 0.583 177.887 177.300 0.007 0.000 1.199 215 P CA 0.621 63.710 63.100 -0.017 0.000 0.807 215 P CB 0.844 32.536 31.700 -0.012 0.000 1.002 216 E N 0.148 120.379 120.200 0.052 0.000 4.094 216 E HA -0.245 4.106 4.350 0.000 0.000 0.198 216 E C 1.234 177.851 176.600 0.028 0.000 1.264 216 E CA 2.068 58.506 56.400 0.064 0.000 2.118 216 E CB -1.549 28.220 29.700 0.115 0.000 1.899 216 E HN 0.187 nan 8.360 nan 0.000 0.268 217 L N 1.125 122.333 121.223 -0.024 0.000 2.700 217 L HA 0.163 4.503 4.340 0.000 0.000 0.234 217 L C -0.189 176.578 176.870 -0.173 0.000 1.156 217 L CA 0.214 54.993 54.840 -0.101 0.000 0.946 217 L CB -0.585 41.342 42.059 -0.220 0.000 1.216 217 L HN 0.131 nan 8.230 nan 0.000 0.493 218 D N 0.527 120.808 120.400 -0.198 0.000 2.488 218 D HA 0.022 4.662 4.640 0.000 0.000 0.238 218 D C 1.053 177.042 176.300 -0.520 0.000 1.138 218 D CA 0.656 54.404 54.000 -0.420 0.000 0.873 218 D CB 0.315 40.828 40.800 -0.479 0.000 1.183 218 D HN 0.220 nan 8.370 nan 0.000 0.458 219 H N 0.653 119.494 119.070 -0.382 0.000 3.642 219 H HA -0.178 4.378 4.556 0.000 0.000 0.185 219 H C 0.406 175.468 175.328 -0.443 0.000 0.992 219 H CA 0.980 56.685 56.048 -0.572 0.000 1.216 219 H CB -1.051 27.935 29.762 -1.293 0.000 1.055 219 H HN 0.578 nan 8.280 nan 0.000 0.351 220 Q N 0.189 119.871 119.800 -0.197 0.000 2.189 220 Q HA 0.394 4.734 4.340 0.000 0.000 0.223 220 Q C 0.320 176.301 176.000 -0.033 0.000 0.828 220 Q CA 0.175 55.937 55.803 -0.069 0.000 0.967 220 Q CB 1.560 30.292 28.738 -0.011 0.000 1.139 220 Q HN 0.316 nan 8.270 nan 0.000 0.497 221 I N 1.042 121.569 120.570 -0.070 0.000 2.418 221 I HA 0.456 4.626 4.170 0.000 0.000 0.287 221 I C -0.322 175.780 176.117 -0.025 0.000 1.008 221 I CA -0.771 60.511 61.300 -0.029 0.000 1.104 221 I CB 1.731 39.693 38.000 -0.064 0.000 1.264 221 I HN -0.041 nan 8.210 nan 0.000 0.438 234 P HA 0.661 nan 4.420 nan 0.000 0.276 234 P C -0.094 177.170 177.300 -0.061 0.000 1.230 234 P CA 0.214 63.270 63.100 -0.074 0.000 0.776 234 P CB 1.004 32.647 31.700 -0.094 0.000 0.888 235 A N 1.490 124.270 122.820 -0.066 0.000 2.304 235 A HA 0.429 4.749 4.320 0.000 0.000 0.271 235 A C 0.248 177.798 177.584 -0.057 0.000 1.091 235 A CA -0.682 51.322 52.037 -0.055 0.000 0.812 235 A CB 0.376 19.343 19.000 -0.054 0.000 1.056 235 A HN 0.475 nan 8.150 nan 0.000 0.489 236 K N 0.230 120.604 120.400 -0.043 0.000 2.412 236 K HA 0.500 4.820 4.320 0.000 0.000 0.284 236 K C -0.070 176.500 176.600 -0.050 0.000 1.046 236 K CA 0.590 56.854 56.287 -0.038 0.000 0.999 236 K CB -0.334 32.152 32.500 -0.024 0.000 0.941 236 K HN 1.732 nan 8.250 nan 0.000 0.474 237 A N 2.945 125.729 122.820 -0.060 0.000 2.527 237 A HA 0.842 5.162 4.320 0.000 0.000 0.293 237 A C -0.016 177.515 177.584 -0.087 0.000 1.117 237 A CA -0.217 51.763 52.037 -0.095 0.000 0.723 237 A CB 1.959 20.871 19.000 -0.147 0.000 1.313 237 A HN 1.107 nan 8.150 nan 0.000 0.411 238 T N -3.090 111.394 114.554 -0.117 0.000 2.804 238 T HA 0.723 5.073 4.350 0.000 0.000 0.290 238 T C -1.246 173.360 174.700 -0.155 0.000 1.099 238 T CA -0.583 61.484 62.100 -0.054 0.000 1.011 238 T CB 0.999 69.890 68.868 0.039 0.000 1.291 238 T HN 0.685 nan 8.240 nan 0.000 0.523 239 W N 0.080 121.376 121.300 -0.007 0.000 2.689 239 W HA 0.764 5.424 4.660 0.000 0.000 0.340 239 W C -0.280 176.232 176.519 -0.013 0.000 1.060 239 W CA -0.561 56.769 57.345 -0.025 0.000 1.218 239 W CB 2.323 31.706 29.460 -0.129 0.000 1.410 239 W HN 1.090 nan 8.180 nan 0.000 0.528 240 A N 2.590 125.621 122.820 0.351 0.000 2.547 240 A HA 0.718 5.038 4.320 0.000 0.000 0.297 240 A C -1.846 175.857 177.584 0.198 0.000 1.056 240 A CA -0.745 51.363 52.037 0.119 0.000 0.688 240 A CB 0.729 19.802 19.000 0.120 0.000 1.282 240 A HN 0.346 nan 8.150 nan 0.000 0.400 241 F N 0.701 120.611 119.950 -0.066 0.000 2.384 241 F HA 0.678 5.206 4.527 0.000 0.000 0.338 241 F C -0.254 175.385 175.800 -0.268 0.000 1.103 241 F CA -0.667 57.332 58.000 -0.002 0.000 1.157 241 F CB 0.700 39.690 39.000 -0.018 0.000 1.167 241 F HN 0.379 nan 8.300 nan 0.000 0.529 242 F N 0.767 120.953 119.950 0.393 0.000 2.547 242 F HA 0.440 4.967 4.527 0.000 0.000 0.316 242 F C -0.012 175.804 175.800 0.027 0.000 1.121 242 F CA -0.866 57.255 58.000 0.202 0.000 0.911 242 F CB 2.007 41.234 39.000 0.379 0.000 1.179 242 F HN 0.369 nan 8.300 nan 0.000 0.443 243 S N 1.864 117.555 115.700 -0.014 0.000 2.608 243 S HA 0.811 5.281 4.470 0.000 0.000 0.291 243 S C -1.167 173.192 174.600 -0.402 0.000 1.146 243 S CA -0.570 57.592 58.200 -0.064 0.000 1.043 243 S CB 1.178 64.379 63.200 0.003 0.000 1.037 243 S HN 0.379 nan 8.310 nan 0.000 0.520 244 F N 1.033 121.016 119.950 0.056 0.000 2.539 244 F HA 0.371 4.898 4.527 0.000 0.000 0.328 244 F C 0.919 176.712 175.800 -0.011 0.000 1.148 244 F CA -0.684 57.309 58.000 -0.013 0.000 0.940 244 F CB 1.921 40.865 39.000 -0.093 0.000 1.194 244 F HN 0.819 nan 8.300 nan 0.000 0.438 245 T N 0.491 115.110 114.554 0.107 0.000 2.903 245 T HA 0.107 4.458 4.350 0.000 0.000 0.314 245 T C -1.929 172.801 174.700 0.049 0.000 1.078 245 T CA -1.250 60.885 62.100 0.059 0.000 1.114 245 T CB 1.000 69.883 68.868 0.025 0.000 0.987 245 T HN 0.280 nan 8.240 nan 0.000 0.548 246 P HA -0.130 nan 4.420 nan 0.000 0.216 246 P C 1.547 178.832 177.300 -0.025 0.000 1.150 246 P CA 1.217 64.313 63.100 -0.006 0.000 0.843 246 P CB 0.065 31.758 31.700 -0.011 0.000 0.787 247 K N -0.204 120.189 120.400 -0.011 0.000 2.002 247 K HA -0.148 4.173 4.320 0.000 0.000 0.209 247 K C 2.029 178.630 176.600 0.002 0.000 1.048 247 K CA 1.634 57.915 56.287 -0.010 0.000 0.930 247 K CB -0.720 31.777 32.500 -0.005 0.000 0.714 247 K HN -0.044 nan 8.250 nan 0.000 0.438 248 A N 1.534 124.374 122.820 0.034 0.000 1.883 248 A HA -0.167 4.153 4.320 0.000 0.000 0.217 248 A C 2.186 179.745 177.584 -0.042 0.000 1.186 248 A CA 1.638 53.735 52.037 0.100 0.000 0.624 248 A CB -0.762 18.345 19.000 0.179 0.000 0.822 248 A HN 0.360 nan 8.150 nan 0.000 0.444 249 L N -0.747 120.409 121.223 -0.111 0.000 2.046 249 L HA -0.175 4.165 4.340 0.000 0.000 0.208 249 L C 2.932 179.659 176.870 -0.238 0.000 1.077 249 L CA 1.569 56.242 54.840 -0.278 0.000 0.747 249 L CB -0.486 41.374 42.059 -0.333 0.000 0.896 249 L HN 0.512 nan 8.230 nan 0.000 0.432 250 S N -0.332 115.283 115.700 -0.143 0.000 2.368 250 S HA -0.211 4.260 4.470 0.000 0.000 0.225 250 S C 1.864 176.403 174.600 -0.102 0.000 1.030 250 S CA 1.487 59.622 58.200 -0.108 0.000 0.999 250 S CB -0.107 63.054 63.200 -0.065 0.000 0.844 250 S HN 0.432 nan 8.310 nan 0.000 0.459 251 E N 0.449 120.602 120.200 -0.077 0.000 2.077 251 E HA -0.089 4.262 4.350 0.000 0.000 0.193 251 E C 2.145 178.650 176.600 -0.158 0.000 0.989 251 E CA 1.314 57.688 56.400 -0.043 0.000 0.800 251 E CB -0.231 29.526 29.700 0.096 0.000 0.746 251 E HN 0.484 nan 8.360 nan 0.000 0.452 252 L N 0.843 121.858 121.223 -0.346 0.000 2.056 252 L HA -0.184 4.156 4.340 0.000 0.000 0.207 252 L C 2.634 179.317 176.870 -0.312 0.000 1.078 252 L CA 1.141 55.665 54.840 -0.528 0.000 0.749 252 L CB -0.279 41.310 42.059 -0.782 0.000 0.901 252 L HN 0.066 nan 8.230 nan 0.000 0.433 253 K N 0.094 120.347 120.400 -0.245 0.000 2.097 253 K HA -0.237 4.083 4.320 0.000 0.000 0.205 253 K C 1.764 178.300 176.600 -0.106 0.000 1.050 253 K CA 1.777 57.967 56.287 -0.162 0.000 0.938 253 K CB -0.005 32.409 32.500 -0.144 0.000 0.718 253 K HN 0.132 nan 8.250 nan 0.000 0.442 254 D N 0.278 120.620 120.400 -0.096 0.000 2.097 254 D HA -0.127 4.513 4.640 0.000 0.000 0.195 254 D C 1.709 177.976 176.300 -0.055 0.000 0.989 254 D CA 1.556 55.520 54.000 -0.060 0.000 0.827 254 D CB -0.117 40.656 40.800 -0.045 0.000 0.966 254 D HN 0.309 nan 8.370 nan 0.000 0.456 255 A N 0.704 123.479 122.820 -0.075 0.000 1.873 255 A HA -0.119 4.201 4.320 0.000 0.000 0.218 255 A C 2.427 179.979 177.584 -0.053 0.000 1.193 255 A CA 2.923 54.924 52.037 -0.060 0.000 0.629 255 A CB -1.294 17.653 19.000 -0.087 0.000 0.826 255 A HN 0.343 nan 8.150 nan 0.000 0.447 256 A N -1.331 121.444 122.820 -0.074 0.000 1.877 256 A HA -0.093 4.228 4.320 0.000 0.000 0.216 256 A C 2.332 179.893 177.584 -0.038 0.000 1.186 256 A CA 2.398 54.401 52.037 -0.057 0.000 0.620 256 A CB -1.351 17.606 19.000 -0.072 0.000 0.822 256 A HN 0.464 nan 8.150 nan 0.000 0.443 257 T N 0.211 114.745 114.554 -0.032 0.000 2.708 257 T HA -0.098 4.252 4.350 0.000 0.000 0.266 257 T C 1.765 176.459 174.700 -0.010 0.000 1.037 257 T CA 1.442 63.535 62.100 -0.011 0.000 1.146 257 T CB -0.164 68.701 68.868 -0.003 0.000 0.865 257 T HN 0.285 nan 8.240 nan 0.000 0.435 258 K N 1.660 122.050 120.400 -0.016 0.000 2.519 258 K HA -0.012 4.308 4.320 0.000 0.000 0.196 258 K C 1.684 178.278 176.600 -0.009 0.000 1.041 258 K CA 0.958 57.239 56.287 -0.010 0.000 0.954 258 K CB -0.468 32.026 32.500 -0.010 0.000 0.774 258 K HN 0.633 nan 8.250 nan 0.000 0.480 259 T N -3.302 111.244 114.554 -0.014 0.000 3.393 259 T HA 0.291 4.641 4.350 0.000 0.000 0.298 259 T C 1.300 175.989 174.700 -0.019 0.000 1.004 259 T CA -0.382 61.709 62.100 -0.014 0.000 0.956 259 T CB -0.239 68.621 68.868 -0.014 0.000 1.182 259 T HN -0.081 nan 8.240 nan 0.000 0.497 260 L N 1.689 122.902 121.223 -0.017 0.000 2.141 260 L HA 0.244 4.585 4.340 0.000 0.000 0.209 260 L C 1.244 178.101 176.870 -0.022 0.000 1.094 260 L CA 1.676 56.502 54.840 -0.022 0.000 0.763 260 L CB -1.050 41.000 42.059 -0.015 0.000 0.908 260 L HN 0.842 nan 8.230 nan 0.000 0.437 261 D N -2.930 117.461 120.400 -0.015 0.000 10.667 261 D HA 0.060 4.700 4.640 0.000 0.000 0.316 261 D C 0.832 177.129 176.300 -0.006 0.000 3.128 261 D CA 0.195 54.188 54.000 -0.012 0.000 2.794 261 D CB -0.805 39.986 40.800 -0.015 0.000 1.214 261 D HN 0.260 nan 8.370 nan 0.000 0.940 262 A N 0.517 123.335 122.820 -0.003 0.000 1.958 262 A HA 0.118 4.439 4.320 0.000 0.000 0.221 262 A C 2.650 180.236 177.584 0.002 0.000 1.178 262 A CA 3.703 55.741 52.037 0.002 0.000 0.642 262 A CB -0.947 nan 19.000 nan 0.000 0.816 262 A HN 2.228 nan 8.150 nan 0.000 0.453 263 S N -0.523 115.175 115.700 -0.002 0.000 2.555 263 S HA 0.081 4.552 4.470 0.000 0.000 0.230 263 S C 0.566 175.161 174.600 -0.009 0.000 0.978 263 S CA 0.521 58.719 58.200 -0.003 0.000 0.934 263 S CB -0.398 62.799 63.200 -0.005 0.000 0.766 263 S HN 0.441 nan 8.310 nan 0.000 0.533 264 S N 0.762 116.453 115.700 -0.014 0.000 2.530 264 S HA 0.693 5.163 4.470 0.000 0.000 0.322 264 S C 0.839 175.427 174.600 -0.020 0.000 1.085 264 S CA -0.491 57.687 58.200 -0.038 0.000 1.096 264 S CB 1.682 64.850 63.200 -0.053 0.000 0.988 264 S HN 0.481 nan 8.310 nan 0.000 0.466 265 K N 2.684 123.076 120.400 -0.014 0.000 2.001 265 K HA 0.221 4.541 4.320 0.000 0.000 0.208 265 K C 0.431 177.147 176.600 0.192 0.000 1.048 265 K CA 1.557 57.903 56.287 0.099 0.000 0.932 265 K CB -0.652 31.962 32.500 0.190 0.000 0.715 265 K HN 0.888 nan 8.250 nan 0.000 0.437 266 F N -2.905 117.041 119.950 -0.007 0.000 2.686 266 F HA 0.566 5.093 4.527 0.000 0.000 0.311 266 F C -0.741 175.050 175.800 -0.015 0.000 1.128 266 F CA -1.614 56.378 58.000 -0.012 0.000 0.946 266 F CB 1.218 40.212 39.000 -0.010 0.000 1.336 266 F HN 0.115 nan 8.300 nan 0.000 0.457 267 V N -0.369 119.612 119.914 0.112 0.000 3.046 267 V HA 0.915 5.035 4.120 0.000 0.000 0.316 267 V C -0.247 175.981 176.094 0.223 0.000 1.104 267 V CA -0.358 61.969 62.300 0.045 0.000 1.006 267 V CB 0.997 32.800 31.823 -0.032 0.000 1.058 267 V HN 1.295 nan 8.190 nan 0.000 0.440 268 S N 0.397 116.189 115.700 0.153 0.000 2.722 268 S HA 0.389 4.859 4.470 0.000 0.000 0.292 268 S C 0.991 175.595 174.600 0.006 0.000 1.135 268 S CA 0.222 58.498 58.200 0.127 0.000 1.003 268 S CB 1.142 64.439 63.200 0.161 0.000 1.067 268 S HN 0.895 nan 8.310 nan 0.000 0.546 269 T N 1.099 115.624 114.554 -0.047 0.000 2.665 269 T HA -0.179 4.171 4.350 0.000 0.000 0.268 269 T C 1.404 175.964 174.700 -0.234 0.000 1.035 269 T CA 1.875 63.854 62.100 -0.202 0.000 1.151 269 T CB -0.701 68.009 68.868 -0.264 0.000 0.862 269 T HN 0.783 nan 8.240 nan 0.000 0.438 270 D N 0.943 121.317 120.400 -0.044 0.000 2.104 270 D HA -0.148 4.492 4.640 0.000 0.000 0.194 270 D C 1.736 178.117 176.300 0.135 0.000 0.994 270 D CA 1.202 55.288 54.000 0.144 0.000 0.830 270 D CB -0.195 40.804 40.800 0.333 0.000 0.959 270 D HN 0.231 nan 8.370 nan 0.000 0.452 271 D N 0.326 120.762 120.400 0.060 0.000 2.116 271 D HA -0.159 4.481 4.640 0.000 0.000 0.193 271 D C 1.956 178.233 176.300 -0.037 0.000 0.998 271 D CA 1.529 55.527 54.000 -0.003 0.000 0.836 271 D CB -0.456 40.326 40.800 -0.029 0.000 0.951 271 D HN 0.285 nan 8.370 nan 0.000 0.449 272 A N 0.439 123.214 122.820 -0.076 0.000 1.898 272 A HA -0.111 4.210 4.320 0.000 0.000 0.216 272 A C 2.170 179.686 177.584 -0.113 0.000 1.181 272 A CA 0.936 52.904 52.037 -0.114 0.000 0.620 272 A CB -0.706 18.189 19.000 -0.175 0.000 0.819 272 A HN 0.230 nan 8.150 nan 0.000 0.442 273 L N 0.054 121.162 121.223 -0.193 0.000 2.046 273 L HA -0.102 4.238 4.340 0.000 0.000 0.208 273 L C 2.551 179.515 176.870 0.158 0.000 1.077 273 L CA 2.499 57.204 54.840 -0.225 0.000 0.747 273 L CB -0.683 40.980 42.059 -0.659 0.000 0.896 273 L HN 0.305 nan 8.230 nan 0.000 0.432 274 S N -0.133 115.743 115.700 0.294 0.000 2.359 274 S HA -0.213 4.258 4.470 0.000 0.000 0.224 274 S C 2.112 176.796 174.600 0.141 0.000 1.035 274 S CA 1.255 59.647 58.200 0.320 0.000 1.018 274 S CB -0.745 62.535 63.200 0.133 0.000 0.876 274 S HN 0.674 nan 8.310 nan 0.000 0.448 275 A N 0.977 123.813 122.820 0.026 0.000 1.883 275 A HA -0.133 4.187 4.320 0.000 0.000 0.217 275 A C 1.935 179.618 177.584 0.165 0.000 1.186 275 A CA 1.699 53.765 52.037 0.048 0.000 0.624 275 A CB -0.920 18.073 19.000 -0.012 0.000 0.822 275 A HN 0.501 nan 8.150 nan 0.000 0.444 276 F N 0.435 120.402 119.950 0.028 0.000 2.171 276 F HA -0.098 4.430 4.527 0.000 0.000 0.300 276 F C 1.890 177.838 175.800 0.247 0.000 1.090 276 F CA 1.322 59.358 58.000 0.060 0.000 1.293 276 F CB -0.194 38.756 39.000 -0.082 0.000 1.013 276 F HN 0.187 nan 8.300 nan 0.000 0.486 277 I N -1.510 119.242 120.570 0.303 0.000 2.202 277 I HA -0.284 3.886 4.170 0.000 0.000 0.242 277 I C 2.204 178.488 176.117 0.278 0.000 1.091 277 I CA 1.121 62.616 61.300 0.325 0.000 1.368 277 I CB -0.705 37.569 38.000 0.456 0.000 1.058 277 I HN 0.307 nan 8.210 nan 0.000 0.410 278 W N 2.012 123.396 121.300 0.141 0.000 2.355 278 W HA -0.205 4.455 4.660 0.000 0.000 0.309 278 W C 2.597 179.119 176.519 0.005 0.000 1.206 278 W CA 1.415 58.840 57.345 0.133 0.000 1.284 278 W CB -0.710 28.801 29.460 0.084 0.000 1.145 278 W HN 0.176 nan 8.180 nan 0.000 0.502 279 Q N -0.561 119.261 119.800 0.037 0.000 2.061 279 Q HA -0.187 4.154 4.340 0.000 0.000 0.204 279 Q C 2.284 178.211 176.000 -0.121 0.000 0.984 279 Q CA 2.386 58.120 55.803 -0.116 0.000 0.846 279 Q CB -0.713 27.971 28.738 -0.091 0.000 0.902 279 Q HN 0.152 nan 8.270 nan 0.000 0.421 280 S N 0.190 115.782 115.700 -0.181 0.000 2.368 280 S HA -0.100 4.370 4.470 0.000 0.000 0.224 280 S C 2.084 176.571 174.600 -0.189 0.000 1.029 280 S CA 1.471 59.541 58.200 -0.217 0.000 0.988 280 S CB -0.291 62.737 63.200 -0.286 0.000 0.838 280 S HN 0.395 nan 8.310 nan 0.000 0.462 281 T N 1.997 116.464 114.554 -0.144 0.000 2.746 281 T HA -0.044 4.306 4.350 0.000 0.000 0.267 281 T C 2.135 176.809 174.700 -0.044 0.000 1.039 281 T CA 1.433 63.467 62.100 -0.110 0.000 1.142 281 T CB -0.339 68.512 68.868 -0.028 0.000 0.866 281 T HN 0.317 nan 8.240 nan 0.000 0.444 282 S N 0.684 116.380 115.700 -0.007 0.000 2.368 282 S HA -0.051 4.419 4.470 0.000 0.000 0.224 282 S C 2.085 176.651 174.600 -0.056 0.000 1.029 282 S CA 0.915 59.100 58.200 -0.025 0.000 0.988 282 S CB -0.190 62.951 63.200 -0.100 0.000 0.838 282 S HN 0.434 nan 8.310 nan 0.000 0.462 283 R N 1.298 121.754 120.500 -0.073 0.000 2.073 283 R HA -0.103 4.238 4.340 0.000 0.000 0.234 283 R C 2.348 178.615 176.300 -0.054 0.000 1.134 283 R CA 1.820 57.884 56.100 -0.060 0.000 0.952 283 R CB -0.516 29.751 30.300 -0.055 0.000 0.850 283 R HN 0.412 nan 8.270 nan 0.000 0.433 284 V N -0.902 118.967 119.914 -0.074 0.000 2.515 284 V HA -0.112 4.009 4.120 0.000 0.000 0.250 284 V C 1.920 177.980 176.094 -0.057 0.000 1.058 284 V CA 1.591 63.848 62.300 -0.073 0.000 1.064 284 V CB -0.612 31.142 31.823 -0.114 0.000 0.675 284 V HN 0.278 nan 8.190 nan 0.000 0.461 285 R N -0.062 120.408 120.500 -0.050 0.000 2.235 285 R HA 0.237 4.577 4.340 0.000 0.000 0.213 285 R C 2.202 178.486 176.300 -0.026 0.000 1.059 285 R CA 1.054 57.134 56.100 -0.034 0.000 0.997 285 R CB -0.417 29.872 30.300 -0.019 0.000 0.884 285 R HN 0.482 nan 8.270 nan 0.000 0.462 286 L N 0.224 121.430 121.223 -0.028 0.000 2.349 286 L HA -0.146 4.194 4.340 0.000 0.000 0.220 286 L C 2.341 179.199 176.870 -0.020 0.000 1.130 286 L CA 0.766 55.591 54.840 -0.024 0.000 0.791 286 L CB -0.421 41.622 42.059 -0.026 0.000 0.918 286 L HN 0.243 nan 8.230 nan 0.000 0.444 287 A N 0.860 123.666 122.820 -0.023 0.000 2.119 287 A HA -0.131 4.190 4.320 0.000 0.000 0.217 287 A C 2.153 179.726 177.584 -0.018 0.000 1.153 287 A CA 1.323 53.348 52.037 -0.020 0.000 0.692 287 A CB -0.242 18.744 19.000 -0.023 0.000 0.799 287 A HN 0.625 nan 8.150 nan 0.000 0.458 288 R N -2.185 118.304 120.500 -0.019 0.000 2.555 288 R HA 0.492 4.832 4.340 0.000 0.000 0.312 288 R C -0.598 175.695 176.300 -0.012 0.000 0.938 288 R CA -0.243 55.848 56.100 -0.016 0.000 1.112 288 R CB -0.012 30.277 30.300 -0.019 0.000 1.535 288 R HN 0.273 nan 8.270 nan 0.000 0.525 289 L N 2.172 123.388 121.223 -0.011 0.000 2.365 289 L HA 0.438 4.778 4.340 0.000 0.000 0.273 289 L C -0.859 176.007 176.870 -0.006 0.000 1.000 289 L CA -1.300 53.537 54.840 -0.006 0.000 0.819 289 L CB 2.068 44.126 42.059 -0.002 0.000 1.284 289 L HN -0.014 nan 8.230 nan 0.000 0.418 290 D N 1.407 121.805 120.400 -0.004 0.000 2.506 290 D HA 0.014 4.655 4.640 0.000 0.000 0.234 290 D C 0.955 177.252 176.300 -0.005 0.000 1.143 290 D CA 0.356 54.354 54.000 -0.004 0.000 0.871 290 D CB 1.283 42.082 40.800 -0.002 0.000 1.190 290 D HN 0.681 nan 8.370 nan 0.000 0.459 291 A N 2.239 125.054 122.820 -0.009 0.000 1.958 291 A HA -0.247 4.074 4.320 0.000 0.000 0.221 291 A C 1.945 179.523 177.584 -0.010 0.000 1.178 291 A CA 2.379 54.408 52.037 -0.014 0.000 0.642 291 A CB -0.508 18.483 19.000 -0.015 0.000 0.816 291 A HN 0.563 nan 8.150 nan 0.000 0.453 292 S N -1.395 114.303 115.700 -0.004 0.000 2.593 292 S HA 0.089 4.560 4.470 0.000 0.000 0.217 292 S C 0.602 175.209 174.600 0.012 0.000 0.966 292 S CA 0.479 58.680 58.200 0.002 0.000 0.914 292 S CB -0.808 62.393 63.200 0.002 0.000 0.776 292 S HN 0.356 nan 8.310 nan 0.000 0.523 293 T N 5.403 119.964 114.554 0.013 0.000 2.871 293 T HA 0.197 4.547 4.350 0.000 0.000 0.296 293 T C -2.603 172.123 174.700 0.043 0.000 0.998 293 T CA -0.450 61.664 62.100 0.024 0.000 1.162 293 T CB 0.341 69.222 68.868 0.021 0.000 0.947 293 T HN 0.271 nan 8.240 nan 0.000 0.536 294 P HA 0.240 nan 4.420 nan 0.000 0.271 294 P C -0.366 177.008 177.300 0.123 0.000 1.216 294 P CA -0.223 62.928 63.100 0.085 0.000 0.771 294 P CB 0.597 32.343 31.700 0.077 0.000 0.864 295 T N 1.474 116.143 114.554 0.192 0.000 2.848 295 T HA 0.339 4.689 4.350 0.000 0.000 0.285 295 T C -1.324 173.617 174.700 0.401 0.000 0.995 295 T CA -0.666 61.617 62.100 0.304 0.000 0.970 295 T CB 0.591 69.710 68.868 0.418 0.000 0.976 295 T HN 0.378 nan 8.240 nan 0.000 0.441 296 E N 4.254 124.606 120.200 0.254 0.000 2.165 296 E HA 0.449 4.799 4.350 0.000 0.000 0.266 296 E C -1.478 175.072 176.600 -0.083 0.000 0.889 296 E CA -0.762 55.724 56.400 0.143 0.000 0.756 296 E CB 0.848 30.593 29.700 0.076 0.000 1.131 296 E HN 0.525 nan 8.360 nan 0.000 0.411 297 F N 4.803 124.436 119.950 -0.529 0.000 2.410 297 F HA 0.357 4.884 4.527 0.000 0.000 0.349 297 F C -0.831 174.759 175.800 -0.351 0.000 1.117 297 F CA -0.579 56.934 58.000 -0.812 0.000 1.104 297 F CB 0.625 38.567 39.000 -1.763 0.000 1.122 297 F HN 0.474 nan 8.300 nan 0.000 0.483 298 C N 6.891 125.924 119.300 -0.445 0.000 2.281 298 C HA 0.543 5.003 4.460 0.000 0.000 0.323 298 C C -0.049 174.721 174.990 -0.367 0.000 1.270 298 C CA -0.954 57.874 59.018 -0.317 0.000 1.559 298 C CB 0.512 28.130 27.740 -0.203 0.000 2.239 298 C HN 0.785 nan 8.230 nan 0.000 0.488 299 R N 2.311 122.700 120.500 -0.185 0.000 2.360 299 R HA 0.604 4.944 4.340 0.000 0.000 0.318 299 R C -0.064 176.168 176.300 -0.113 0.000 0.950 299 R CA -0.110 55.957 56.100 -0.055 0.000 0.837 299 R CB 1.186 31.596 30.300 0.184 0.000 1.165 299 R HN 0.907 nan 8.270 nan 0.000 0.458 300 A N 3.251 126.017 122.820 -0.090 0.000 2.498 300 A HA 0.275 4.596 4.320 0.000 0.000 0.239 300 A C -0.536 177.056 177.584 0.014 0.000 1.068 300 A CA -0.205 51.814 52.037 -0.030 0.000 0.766 300 A CB 0.947 19.970 19.000 0.037 0.000 1.003 300 A HN 0.498 nan 8.150 nan 0.000 0.497 301 V N 3.181 123.106 119.914 0.019 0.000 2.612 301 V HA 0.393 4.513 4.120 0.000 0.000 0.301 301 V C -0.465 175.656 176.094 0.046 0.000 1.059 301 V CA -0.686 61.635 62.300 0.036 0.000 0.886 301 V CB 1.622 33.456 31.823 0.019 0.000 1.007 301 V HN 1.162 nan 8.190 nan 0.000 0.426 305 G N 3.100 111.907 108.800 0.012 0.000 2.545 305 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 305 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 305 G C -1.405 173.497 174.900 0.004 0.000 1.218 305 G CA 0.980 46.088 45.100 0.013 0.000 0.787 305 G HN 0.161 nan 8.290 nan 0.000 0.571 309 V N 0.792 120.664 119.914 -0.070 0.000 2.628 309 V HA 0.709 4.829 4.120 0.000 0.000 0.306 309 V C 0.930 177.004 176.094 -0.034 0.000 1.045 309 V CA -0.710 61.530 62.300 -0.100 0.000 0.905 309 V CB 1.768 33.464 31.823 -0.212 0.000 0.997 309 V HN 0.405 nan 8.190 nan 0.000 0.436 310 S N 2.452 118.146 115.700 -0.009 0.000 2.558 310 S HA -0.009 4.461 4.470 0.000 0.000 0.288 310 S C 1.597 176.232 174.600 0.057 0.000 1.318 310 S CA 0.302 58.519 58.200 0.029 0.000 1.056 310 S CB 0.801 64.025 63.200 0.040 0.000 0.853 310 S HN 1.222 nan 8.310 nan 0.000 0.505 311 S N 3.037 118.761 115.700 0.041 0.000 2.507 311 S HA -0.061 4.409 4.470 0.000 0.000 0.235 311 S C 1.326 175.944 174.600 0.031 0.000 0.988 311 S CA 1.185 59.410 58.200 0.041 0.000 0.944 311 S CB -0.590 62.629 63.200 0.031 0.000 0.762 311 S HN 0.768 nan 8.310 nan 0.000 0.526 312 T N 0.776 115.344 114.554 0.025 0.000 3.129 312 T HA 0.150 4.500 4.350 0.000 0.000 0.251 312 T C 0.107 174.796 174.700 -0.017 0.000 1.117 312 T CA -0.261 61.828 62.100 -0.019 0.000 1.034 312 T CB -0.506 68.338 68.868 -0.041 0.000 0.968 312 T HN 0.576 nan 8.240 nan 0.000 0.526 313 Y N 4.943 125.198 120.300 -0.075 0.000 2.745 313 Y HA 0.099 4.649 4.550 0.000 0.000 0.335 313 Y C -1.653 174.192 175.900 -0.091 0.000 1.212 313 Y CA -2.619 55.428 58.100 -0.088 0.000 1.535 313 Y CB 0.925 39.339 38.460 -0.077 0.000 1.220 313 Y HN 0.017 nan 8.280 nan 0.000 0.531 314 P HA 0.124 nan 4.420 nan 0.000 0.255 314 P C 0.601 177.547 177.300 -0.590 0.000 1.248 314 P CA 0.525 63.346 63.100 -0.464 0.000 0.807 314 P CB 0.349 31.928 31.700 -0.201 0.000 1.150 315 G N 0.480 108.612 108.800 -1.114 0.000 2.504 315 G HA2 0.323 4.284 3.960 0.000 0.000 0.257 315 G HA3 0.323 4.284 3.960 0.000 0.000 0.257 315 G C -0.856 173.920 174.900 -0.207 0.000 1.451 315 G CA -0.583 44.123 45.100 -0.658 0.000 1.059 315 G HN 0.187 nan 8.290 nan 0.000 0.550 316 L N 0.631 121.840 121.223 -0.024 0.000 2.283 316 L HA 0.529 4.869 4.340 0.000 0.000 0.281 316 L C -1.348 175.595 176.870 0.121 0.000 1.033 316 L CA -0.669 54.203 54.840 0.053 0.000 0.848 316 L CB 1.071 43.164 42.059 0.056 0.000 1.226 316 L HN 0.297 nan 8.230 nan 0.000 0.429 317 L N 5.527 126.828 121.223 0.130 0.000 2.514 317 L HA 0.472 4.812 4.340 0.000 0.000 0.257 317 L C -1.027 175.888 176.870 0.075 0.000 1.101 317 L CA 0.160 55.068 54.840 0.113 0.000 0.911 317 L CB 1.294 43.443 42.059 0.150 0.000 1.162 317 L HN 0.712 nan 8.230 nan 0.000 0.477 318 Q N 2.451 122.289 119.800 0.063 0.000 2.353 318 Q HA 0.491 4.832 4.340 0.000 0.000 0.275 318 Q C -1.778 174.248 176.000 0.045 0.000 1.029 318 Q CA -0.556 55.282 55.803 0.059 0.000 0.848 318 Q CB 2.082 30.872 28.738 0.086 0.000 1.390 318 Q HN 0.574 nan 8.270 nan 0.000 0.401 322 Y N 0.940 120.927 120.300 -0.521 0.000 2.446 322 Y HA 0.718 5.268 4.550 0.000 0.000 0.345 322 Y C 0.431 175.810 175.900 -0.868 0.000 0.984 322 Y CA -0.824 56.910 58.100 -0.611 0.000 1.058 322 Y CB 1.971 39.930 38.460 -0.834 0.000 1.220 322 Y HN 0.725 nan 8.280 nan 0.000 0.455 323 H N 2.437 121.502 119.070 -0.008 0.000 3.018 323 H HA 0.294 4.850 4.556 0.000 0.000 0.334 323 H C -1.628 173.834 175.328 0.223 0.000 0.983 323 H CA -0.847 55.265 56.048 0.108 0.000 1.363 323 H CB 1.972 31.789 29.762 0.092 0.000 1.668 323 H HN 0.709 nan 8.280 nan 0.000 0.513 324 D N 1.648 122.243 120.400 0.325 0.000 2.278 324 D HA 0.381 5.021 4.640 0.000 0.000 0.245 324 D C 0.074 176.556 176.300 0.304 0.000 1.052 324 D CA -0.156 54.031 54.000 0.311 0.000 0.834 324 D CB 3.160 44.091 40.800 0.219 0.000 1.194 324 D HN 0.438 nan 8.370 nan 0.000 0.481 325 S N 0.645 116.521 115.700 0.294 0.000 3.287 325 S HA 0.638 5.108 4.470 0.000 0.000 0.324 325 S C -1.095 173.561 174.600 0.094 0.000 1.205 325 S CA -0.357 57.920 58.200 0.129 0.000 1.020 325 S CB 1.135 64.332 63.200 -0.004 0.000 1.398 325 S HN 0.515 nan 8.310 nan 0.000 0.679 326 T N -0.892 113.667 114.554 0.008 0.000 2.916 326 T HA 0.626 4.976 4.350 0.000 0.000 0.292 326 T C 1.034 175.706 174.700 -0.047 0.000 1.064 326 T CA -0.314 61.791 62.100 0.009 0.000 1.011 326 T CB 0.913 69.780 68.868 -0.001 0.000 1.152 326 T HN 0.332 nan 8.240 nan 0.000 0.510 327 V N 1.303 121.204 119.914 -0.021 0.000 2.295 327 V HA -0.102 4.018 4.120 0.000 0.000 0.246 327 V C 3.125 179.166 176.094 -0.088 0.000 1.049 327 V CA 2.499 64.772 62.300 -0.045 0.000 1.024 327 V CB -1.522 30.297 31.823 -0.007 0.000 0.648 327 V HN 1.077 nan 8.190 nan 0.000 0.447 328 A N -0.495 122.287 122.820 -0.065 0.000 1.930 328 A HA -0.259 4.061 4.320 0.000 0.000 0.217 328 A C 2.275 179.803 177.584 -0.094 0.000 1.175 328 A CA 1.934 53.931 52.037 -0.068 0.000 0.627 328 A CB -0.490 18.483 19.000 -0.044 0.000 0.815 328 A HN 0.645 nan 8.150 nan 0.000 0.443 329 E N -0.248 119.889 120.200 -0.104 0.000 2.051 329 E HA -0.176 4.174 4.350 0.000 0.000 0.192 329 E C 1.828 178.311 176.600 -0.195 0.000 0.991 329 E CA 1.365 57.692 56.400 -0.122 0.000 0.799 329 E CB -0.141 29.497 29.700 -0.103 0.000 0.748 329 E HN 0.470 nan 8.360 nan 0.000 0.449 330 I N 1.371 121.758 120.570 -0.305 0.000 2.179 330 I HA -0.235 3.935 4.170 0.000 0.000 0.242 330 I C 2.612 178.543 176.117 -0.310 0.000 1.088 330 I CA 1.405 62.423 61.300 -0.471 0.000 1.357 330 I CB -1.672 35.793 38.000 -0.893 0.000 1.051 330 I HN 0.201 nan 8.210 nan 0.000 0.409 331 A N 0.865 123.552 122.820 -0.221 0.000 1.948 331 A HA -0.242 4.078 4.320 0.000 0.000 0.220 331 A C 2.020 179.546 177.584 -0.096 0.000 1.177 331 A CA 2.436 54.390 52.037 -0.138 0.000 0.636 331 A CB -0.948 17.995 19.000 -0.096 0.000 0.815 331 A HN 0.595 nan 8.150 nan 0.000 0.449 332 N N -0.818 117.825 118.700 -0.094 0.000 2.250 332 N HA 0.106 4.846 4.740 0.000 0.000 0.190 332 N C 0.263 175.739 175.510 -0.056 0.000 1.116 332 N CA 0.301 53.316 53.050 -0.059 0.000 0.881 332 N CB 0.277 38.734 38.487 -0.049 0.000 1.006 332 N HN 0.797 nan 8.380 nan 0.000 0.491 333 E N 1.517 121.668 120.200 -0.083 0.000 2.345 333 E HA 0.287 4.638 4.350 0.000 0.000 0.259 333 E C -2.582 173.986 176.600 -0.054 0.000 1.117 333 E CA -2.015 54.342 56.400 -0.072 0.000 0.913 333 E CB 0.250 29.891 29.700 -0.099 0.000 1.057 333 E HN -0.139 nan 8.360 nan 0.000 0.432 334 P HA -0.067 nan 4.420 nan 0.000 0.269 334 P C 0.322 177.604 177.300 -0.030 0.000 1.209 334 P CA -0.327 62.759 63.100 -0.024 0.000 0.776 334 P CB 0.461 32.148 31.700 -0.022 0.000 0.876 335 L N 3.463 124.680 121.223 -0.010 0.000 2.042 335 L HA -0.116 4.224 4.340 0.000 0.000 0.210 335 L C 2.222 179.072 176.870 -0.034 0.000 1.076 335 L CA 2.629 57.464 54.840 -0.008 0.000 0.749 335 L CB -1.559 40.506 42.059 0.010 0.000 0.893 335 L HN 0.555 nan 8.230 nan 0.000 0.432 336 G N -1.475 107.303 108.800 -0.036 0.000 2.432 336 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 336 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 336 G C 1.613 176.484 174.900 -0.049 0.000 1.135 336 G CA 0.814 45.889 45.100 -0.043 0.000 0.767 336 G HN 0.653 nan 8.290 nan 0.000 0.550 337 A N 0.631 123.422 122.820 -0.048 0.000 1.865 337 A HA -0.081 4.239 4.320 0.000 0.000 0.217 337 A C 2.556 180.098 177.584 -0.069 0.000 1.191 337 A CA 2.611 54.615 52.037 -0.055 0.000 0.623 337 A CB -1.085 17.881 19.000 -0.058 0.000 0.826 337 A HN 0.304 nan 8.150 nan 0.000 0.444 338 T N 0.299 114.800 114.554 -0.088 0.000 2.777 338 T HA 0.028 4.379 4.350 0.000 0.000 0.266 338 T C 2.188 176.838 174.700 -0.083 0.000 1.040 338 T CA 1.505 63.543 62.100 -0.104 0.000 1.141 338 T CB -0.476 68.314 68.868 -0.131 0.000 0.868 338 T HN 0.608 nan 8.240 nan 0.000 0.444 339 A N 1.458 124.230 122.820 -0.080 0.000 1.972 339 A HA -0.077 4.243 4.320 0.000 0.000 0.219 339 A C 2.582 180.101 177.584 -0.109 0.000 1.169 339 A CA 1.761 53.739 52.037 -0.097 0.000 0.635 339 A CB -0.768 18.186 19.000 -0.077 0.000 0.810 339 A HN 0.439 nan 8.150 nan 0.000 0.446 340 S N -0.419 115.228 115.700 -0.087 0.000 2.383 340 S HA -0.133 4.337 4.470 0.000 0.000 0.227 340 S C 2.006 176.573 174.600 -0.054 0.000 1.026 340 S CA 1.257 59.409 58.200 -0.081 0.000 0.981 340 S CB -0.275 62.889 63.200 -0.060 0.000 0.818 340 S HN 0.637 nan 8.310 nan 0.000 0.472 341 R N 0.909 121.388 120.500 -0.036 0.000 2.091 341 R HA -0.029 4.311 4.340 0.000 0.000 0.238 341 R C 2.168 178.459 176.300 -0.014 0.000 1.136 341 R CA 1.204 57.328 56.100 0.040 0.000 0.959 341 R CB -0.595 29.769 30.300 0.108 0.000 0.856 341 R HN 0.364 nan 8.270 nan 0.000 0.437 342 L N -0.128 120.957 121.223 -0.229 0.000 1.988 342 L HA -0.123 4.218 4.340 0.000 0.000 0.207 342 L C 2.646 179.467 176.870 -0.081 0.000 1.071 342 L CA 1.114 55.751 54.840 -0.339 0.000 0.744 342 L CB -0.458 41.365 42.059 -0.392 0.000 0.893 342 L HN 0.058 nan 8.230 nan 0.000 0.433 343 R N 1.073 121.509 120.500 -0.106 0.000 2.105 343 R HA -0.156 4.184 4.340 0.000 0.000 0.239 343 R C 2.511 178.760 176.300 -0.084 0.000 1.135 343 R CA 1.827 57.852 56.100 -0.125 0.000 0.967 343 R CB -0.855 29.297 30.300 -0.246 0.000 0.861 343 R HN 0.526 nan 8.270 nan 0.000 0.442 344 S N -0.157 115.520 115.700 -0.039 0.000 2.419 344 S HA -0.096 4.374 4.470 0.000 0.000 0.235 344 S C 1.304 175.921 174.600 0.029 0.000 1.019 344 S CA 1.122 59.317 58.200 -0.008 0.000 0.982 344 S CB -0.189 63.024 63.200 0.020 0.000 0.789 344 S HN 0.312 nan 8.310 nan 0.000 0.490 345 E N 0.676 120.924 120.200 0.079 0.000 2.479 345 E HA 0.256 4.607 4.350 0.000 0.000 0.193 345 E C 0.885 177.511 176.600 0.043 0.000 1.049 345 E CA 0.089 56.532 56.400 0.072 0.000 0.870 345 E CB 0.061 29.828 29.700 0.111 0.000 0.944 345 E HN 0.602 nan 8.360 nan 0.000 0.492 346 L N 1.237 122.477 121.223 0.028 0.000 2.728 346 L HA 0.139 4.479 4.340 0.000 0.000 0.235 346 L C 0.851 177.734 176.870 0.022 0.000 1.197 346 L CA -0.268 54.587 54.840 0.025 0.000 0.992 346 L CB -0.203 41.870 42.059 0.023 0.000 1.263 346 L HN -0.065 nan 8.230 nan 0.000 0.484 347 N N 0.717 119.427 118.700 0.016 0.000 2.452 347 N HA -0.060 4.680 4.740 0.000 0.000 0.266 347 N C 1.132 176.655 175.510 0.023 0.000 1.209 347 N CA 0.244 53.305 53.050 0.019 0.000 0.929 347 N CB 1.262 39.758 38.487 0.015 0.000 1.063 347 N HN 0.193 nan 8.380 nan 0.000 0.472 348 S N 2.998 118.715 115.700 0.027 0.000 2.419 348 S HA -0.125 4.345 4.470 0.000 0.000 0.233 348 S C 1.009 175.617 174.600 0.013 0.000 1.016 348 S CA 0.739 58.952 58.200 0.022 0.000 0.974 348 S CB 0.106 63.321 63.200 0.025 0.000 0.786 348 S HN 0.601 nan 8.310 nan 0.000 0.492 349 D N 1.531 121.939 120.400 0.013 0.000 2.149 349 D HA -0.033 4.607 4.640 0.000 0.000 0.201 349 D C 2.103 178.407 176.300 0.007 0.000 0.972 349 D CA 0.851 54.856 54.000 0.008 0.000 0.835 349 D CB -0.219 40.587 40.800 0.011 0.000 0.966 349 D HN 0.453 nan 8.370 nan 0.000 0.476 350 R N 0.470 120.977 120.500 0.012 0.000 2.062 350 R HA -0.003 4.337 4.340 0.000 0.000 0.229 350 R C 2.527 178.833 176.300 0.012 0.000 1.128 350 R CA 0.510 56.619 56.100 0.015 0.000 0.960 350 R CB -0.254 30.058 30.300 0.020 0.000 0.855 350 R HN 0.101 nan 8.270 nan 0.000 0.432 351 L N 0.378 121.609 121.223 0.012 0.000 2.013 351 L HA -0.228 4.112 4.340 0.000 0.000 0.212 351 L C 2.906 179.775 176.870 -0.001 0.000 1.073 351 L CA 1.711 56.556 54.840 0.010 0.000 0.753 351 L CB -0.505 41.562 42.059 0.013 0.000 0.890 351 L HN 0.305 nan 8.230 nan 0.000 0.432 352 R N 0.141 120.637 120.500 -0.007 0.000 2.070 352 R HA -0.228 4.112 4.340 0.000 0.000 0.233 352 R C 2.508 178.787 176.300 -0.034 0.000 1.137 352 R CA 1.949 58.036 56.100 -0.021 0.000 0.945 352 R CB -0.192 30.096 30.300 -0.019 0.000 0.845 352 R HN 0.200 nan 8.270 nan 0.000 0.430 353 R N 0.369 120.852 120.500 -0.029 0.000 2.091 353 R HA -0.130 4.210 4.340 0.000 0.000 0.238 353 R C 2.286 178.545 176.300 -0.068 0.000 1.136 353 R CA 1.720 57.791 56.100 -0.048 0.000 0.959 353 R CB -0.089 30.198 30.300 -0.021 0.000 0.856 353 R HN 0.209 nan 8.270 nan 0.000 0.437 354 R N -0.702 119.781 120.500 -0.028 0.000 2.081 354 R HA -0.070 4.270 4.340 0.000 0.000 0.235 354 R C 2.243 178.527 176.300 -0.028 0.000 1.131 354 R CA 1.981 58.072 56.100 -0.014 0.000 0.960 354 R CB -0.394 29.926 30.300 0.032 0.000 0.856 354 R HN 0.291 nan 8.270 nan 0.000 0.436 355 T N 1.179 115.719 114.554 -0.024 0.000 2.777 355 T HA -0.144 4.207 4.350 0.000 0.000 0.266 355 T C 1.831 176.497 174.700 -0.056 0.000 1.040 355 T CA 1.139 63.225 62.100 -0.023 0.000 1.141 355 T CB -0.101 68.757 68.868 -0.016 0.000 0.868 355 T HN 0.334 nan 8.240 nan 0.000 0.444 356 Q N 0.722 120.469 119.800 -0.088 0.000 2.084 356 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 356 Q C 2.770 178.652 176.000 -0.196 0.000 0.978 356 Q CA 1.405 57.133 55.803 -0.124 0.000 0.844 356 Q CB -0.358 28.304 28.738 -0.126 0.000 0.898 356 Q HN 0.557 nan 8.270 nan 0.000 0.426 357 A N 1.002 123.640 122.820 -0.302 0.000 1.940 357 A HA -0.189 4.131 4.320 0.000 0.000 0.219 357 A C 2.064 179.543 177.584 -0.175 0.000 1.176 357 A CA 1.317 53.031 52.037 -0.539 0.000 0.631 357 A CB -0.581 18.059 19.000 -0.600 0.000 0.814 357 A HN 0.368 nan 8.150 nan 0.000 0.446 358 L N -0.507 120.685 121.223 -0.052 0.000 2.056 358 L HA 0.036 4.376 4.340 0.000 0.000 0.207 358 L C 2.567 179.496 176.870 0.099 0.000 1.078 358 L CA 2.189 57.069 54.840 0.066 0.000 0.749 358 L CB -0.670 41.427 42.059 0.063 0.000 0.901 358 L HN 0.292 nan 8.230 nan 0.000 0.433 359 A N -1.255 121.584 122.820 0.033 0.000 1.930 359 A HA -0.138 4.182 4.320 0.000 0.000 0.217 359 A C 2.208 179.830 177.584 0.064 0.000 1.175 359 A CA 2.027 54.085 52.037 0.036 0.000 0.627 359 A CB -1.185 17.806 19.000 -0.015 0.000 0.815 359 A HN 0.528 nan 8.150 nan 0.000 0.443 360 T N -1.088 113.484 114.554 0.031 0.000 2.652 360 T HA -0.097 4.253 4.350 0.000 0.000 0.267 360 T C 1.132 175.954 174.700 0.203 0.000 1.039 360 T CA 1.372 63.526 62.100 0.088 0.000 1.153 360 T CB -0.521 68.354 68.868 0.011 0.000 0.863 360 T HN 0.485 nan 8.240 nan 0.000 0.428 364 G N 0.759 109.481 108.800 -0.131 0.000 3.181 364 G HA2 0.254 4.215 3.960 0.000 0.000 0.219 364 G HA3 0.254 4.215 3.960 0.000 0.000 0.219 364 G C -0.421 174.346 174.900 -0.222 0.000 1.182 364 G CA 0.090 45.081 45.100 -0.182 0.000 0.791 364 G HN 0.175 nan 8.290 nan 0.000 0.537 365 L N 1.065 122.127 121.223 -0.268 0.000 2.277 365 L HA 0.476 4.817 4.340 0.000 0.000 0.284 365 L C -1.468 175.294 176.870 -0.179 0.000 1.028 365 L CA -2.120 52.552 54.840 -0.279 0.000 0.835 365 L CB 2.144 43.937 42.059 -0.443 0.000 1.215 365 L HN -0.147 nan 8.230 nan 0.000 0.425 366 P HA -0.085 nan 4.420 nan 0.000 0.216 366 P C -0.385 176.870 177.300 -0.074 0.000 1.153 366 P CA 0.892 63.934 63.100 -0.098 0.000 0.848 366 P CB 0.205 31.858 31.700 -0.078 0.000 0.787 367 D N -0.483 119.875 120.400 -0.070 0.000 2.412 367 D HA 0.120 4.761 4.640 0.000 0.000 0.224 367 D C 0.226 176.500 176.300 -0.043 0.000 1.093 367 D CA -0.275 53.698 54.000 -0.044 0.000 0.850 367 D CB 0.494 41.276 40.800 -0.029 0.000 1.046 367 D HN -0.100 nan 8.370 nan 0.000 0.507 368 K N 1.114 121.496 120.400 -0.030 0.000 2.397 368 K HA 0.039 4.359 4.320 0.000 0.000 0.202 368 K C 1.668 178.277 176.600 0.015 0.000 1.022 368 K CA 0.004 56.283 56.287 -0.013 0.000 1.141 368 K CB 0.454 32.944 32.500 -0.016 0.000 0.857 368 K HN 0.319 nan 8.250 nan 0.000 0.514 369 S N -0.251 115.457 115.700 0.012 0.000 2.440 369 S HA -0.125 4.345 4.470 0.000 0.000 0.238 369 S C 1.737 176.356 174.600 0.032 0.000 1.010 369 S CA 1.252 59.464 58.200 0.020 0.000 0.972 369 S CB -0.077 63.131 63.200 0.014 0.000 0.774 369 S HN 0.048 nan 8.310 nan 0.000 0.501 370 S N 0.463 116.190 115.700 0.045 0.000 2.524 370 S HA 0.277 4.748 4.470 0.000 0.000 0.216 370 S C 0.434 175.077 174.600 0.072 0.000 0.987 370 S CA -0.212 58.022 58.200 0.056 0.000 0.909 370 S CB 0.099 63.338 63.200 0.065 0.000 0.781 370 S HN 0.373 nan 8.310 nan 0.000 0.521 371 V N 2.351 122.318 119.914 0.088 0.000 2.508 371 V HA 0.497 4.617 4.120 0.000 0.000 0.281 371 V C 0.135 176.267 176.094 0.064 0.000 1.041 371 V CA -0.023 62.336 62.300 0.100 0.000 1.016 371 V CB 1.030 32.929 31.823 0.126 0.000 0.984 371 V HN 0.232 nan 8.190 nan 0.000 0.478 372 S N 4.536 120.272 115.700 0.060 0.000 2.592 372 S HA 0.385 4.855 4.470 0.000 0.000 0.275 372 S C 0.238 174.881 174.600 0.071 0.000 1.169 372 S CA -0.728 57.505 58.200 0.054 0.000 0.958 372 S CB 1.253 64.483 63.200 0.050 0.000 1.095 372 S HN 0.538 nan 8.310 nan 0.000 0.471 373 L N 3.608 124.884 121.223 0.089 0.000 2.456 373 L HA 0.031 4.371 4.340 0.000 0.000 0.224 373 L C 1.856 178.861 176.870 0.224 0.000 1.148 373 L CA 1.700 56.640 54.840 0.167 0.000 0.825 373 L CB -1.105 41.032 42.059 0.131 0.000 0.937 373 L HN 0.911 nan 8.230 nan 0.000 0.450 374 T N -3.653 110.981 114.554 0.133 0.000 3.248 374 T HA 0.494 4.844 4.350 0.000 0.000 0.271 374 T C 0.787 175.535 174.700 0.081 0.000 1.005 374 T CA -0.044 62.133 62.100 0.128 0.000 0.902 374 T CB 0.294 69.216 68.868 0.091 0.000 1.102 374 T HN 0.125 nan 8.240 nan 0.000 0.548 379 P HA -0.108 nan 4.420 nan 0.000 0.217 379 P C 1.264 178.547 177.300 -0.028 0.000 1.148 379 P CA 1.202 64.288 63.100 -0.023 0.000 0.828 379 P CB 0.433 32.103 31.700 -0.050 0.000 0.783 380 S N -1.293 114.396 115.700 -0.018 0.000 2.436 380 S HA -0.050 4.420 4.470 0.000 0.000 0.228 380 S C 1.671 176.271 174.600 -0.000 0.000 1.014 380 S CA 1.542 59.732 58.200 -0.016 0.000 0.950 380 S CB -0.467 62.726 63.200 -0.012 0.000 0.784 380 S HN 0.258 nan 8.310 nan 0.000 0.504 381 S N -0.999 114.712 115.700 0.018 0.000 2.728 381 S HA 0.396 4.867 4.470 0.000 0.000 0.257 381 S C 0.466 175.117 174.600 0.085 0.000 1.060 381 S CA -0.498 57.735 58.200 0.055 0.000 1.126 381 S CB 0.367 63.606 63.200 0.065 0.000 1.099 381 S HN 0.236 nan 8.310 nan 0.000 0.617 382 S N 1.276 116.994 115.700 0.031 0.000 2.713 382 S HA 0.737 5.208 4.470 0.000 0.000 0.277 382 S C -0.081 174.451 174.600 -0.113 0.000 1.168 382 S CA -0.583 57.606 58.200 -0.018 0.000 0.994 382 S CB 0.566 63.739 63.200 -0.044 0.000 1.054 382 S HN 0.393 nan 8.310 nan 0.000 0.555 386 S N 2.547 118.023 115.700 -0.374 0.000 2.596 386 S HA 0.652 5.122 4.470 0.000 0.000 0.318 386 S C -0.809 173.765 174.600 -0.043 0.000 1.097 386 S CA -0.116 58.022 58.200 -0.102 0.000 1.080 386 S CB 1.192 64.468 63.200 0.126 0.000 0.991 386 S HN 0.928 nan 8.310 nan 0.000 0.471 387 S N 5.026 120.745 115.700 0.033 0.000 2.439 387 S HA 0.338 4.808 4.470 0.000 0.000 0.282 387 S C -0.009 174.879 174.600 0.480 0.000 1.170 387 S CA -0.497 57.808 58.200 0.174 0.000 1.054 387 S CB -0.095 63.237 63.200 0.221 0.000 0.956 387 S HN 0.843 nan 8.310 nan 0.000 0.490 388 W N 3.766 125.174 121.300 0.180 0.000 3.388 388 W HA 0.364 5.024 4.660 0.000 0.000 0.324 388 W C 1.877 178.436 176.519 0.067 0.000 1.250 388 W CA -0.720 56.692 57.345 0.111 0.000 1.809 388 W CB -1.380 28.131 29.460 0.085 0.000 1.083 388 W HN 0.906 nan 8.180 nan 0.000 0.685 389 A N 0.625 123.611 122.820 0.278 0.000 1.986 389 A HA -0.222 4.098 4.320 0.000 0.000 0.220 389 A C 1.970 179.579 177.584 0.040 0.000 1.171 389 A CA 1.517 53.570 52.037 0.026 0.000 0.640 389 A CB -0.290 18.673 19.000 -0.062 0.000 0.811 389 A HN 0.266 nan 8.150 nan 0.000 0.451 390 K N -0.516 119.949 120.400 0.107 0.000 2.444 390 K HA 0.204 4.524 4.320 0.000 0.000 0.193 390 K C -0.140 176.495 176.600 0.058 0.000 1.024 390 K CA -0.252 56.080 56.287 0.077 0.000 1.077 390 K CB 0.172 32.725 32.500 0.088 0.000 0.833 390 K HN 0.277 nan 8.250 nan 0.000 0.517 391 V N 1.202 121.154 119.914 0.064 0.000 2.673 391 V HA -0.035 4.086 4.120 0.000 0.000 0.303 391 V C 1.397 177.502 176.094 0.018 0.000 1.046 391 V CA 0.601 62.914 62.300 0.022 0.000 1.126 391 V CB 1.173 32.986 31.823 -0.017 0.000 0.934 391 V HN 0.418 nan 8.190 nan 0.000 0.487 392 G N 2.252 111.051 108.800 -0.002 0.000 3.371 392 G HA2 -0.035 3.925 3.960 0.000 0.000 0.248 392 G HA3 -0.035 3.925 3.960 0.000 0.000 0.248 392 G C 1.191 175.750 174.900 -0.568 0.000 1.161 392 G CA 0.242 45.282 45.100 -0.101 0.000 0.796 392 G HN 0.805 nan 8.290 nan 0.000 0.539 393 C N -0.707 118.289 119.300 -0.507 0.000 2.419 393 C HA -0.057 4.403 4.460 0.000 0.000 0.283 393 C C 2.124 176.727 174.990 -0.644 0.000 1.373 393 C CA 0.282 58.841 59.018 -0.764 0.000 1.781 393 C CB -1.038 26.529 27.740 -0.288 0.000 1.886 393 C HN 0.790 nan 8.230 nan 0.000 0.520 394 W N 0.924 121.963 121.300 -0.435 0.000 2.721 394 W HA -0.039 4.622 4.660 0.000 0.000 0.245 394 W C 2.097 178.442 176.519 -0.291 0.000 1.276 394 W CA 0.446 57.609 57.345 -0.304 0.000 1.342 394 W CB -0.179 29.145 29.460 -0.226 0.000 1.135 394 W HN 0.365 nan 8.180 nan 0.000 0.654 395 E N -1.336 118.705 120.200 -0.265 0.000 2.460 395 E HA 0.010 4.360 4.350 0.000 0.000 0.200 395 E C -0.436 176.136 176.600 -0.048 0.000 1.011 395 E CA 0.302 56.616 56.400 -0.143 0.000 0.912 395 E CB -0.279 29.363 29.700 -0.098 0.000 0.953 395 E HN 0.147 nan 8.360 nan 0.000 0.494 396 Y N 1.643 121.901 120.300 -0.071 0.000 2.316 396 Y HA 0.187 4.737 4.550 0.000 0.000 0.331 396 Y C 1.055 176.860 175.900 -0.158 0.000 1.083 396 Y CA -1.288 56.632 58.100 -0.300 0.000 1.206 396 Y CB 0.531 38.611 38.460 -0.633 0.000 1.195 396 Y HN -0.033 nan 8.280 nan 0.000 0.497 397 D N -0.760 119.571 120.400 -0.116 0.000 2.473 397 D HA 0.083 4.723 4.640 0.000 0.000 0.230 397 D C 0.073 176.212 176.300 -0.269 0.000 1.097 397 D CA -0.126 53.870 54.000 -0.007 0.000 0.861 397 D CB -0.084 40.730 40.800 0.022 0.000 1.114 397 D HN 0.329 nan 8.370 nan 0.000 0.500 398 F N 0.370 120.078 119.950 -0.403 0.000 2.953 398 F HA -0.150 4.377 4.527 0.000 0.000 0.292 398 F C 1.602 177.060 175.800 -0.571 0.000 0.747 398 F CA 0.687 58.276 58.000 -0.685 0.000 1.222 398 F CB -1.789 36.341 39.000 -1.450 0.000 1.457 398 F HN 0.321 nan 8.300 nan 0.000 0.383 399 G N -0.924 107.755 108.800 -0.201 0.000 2.203 399 G HA2 -0.368 3.593 3.960 0.000 0.000 0.263 399 G HA3 -0.368 3.593 3.960 0.000 0.000 0.263 399 G C 0.570 175.520 174.900 0.083 0.000 1.012 399 G CA 0.356 45.426 45.100 -0.050 0.000 0.749 399 G HN 0.420 nan 8.290 nan 0.000 0.512 400 F N 0.345 120.295 119.950 -0.000 0.000 2.661 400 F HA 0.299 4.826 4.527 0.000 0.000 0.298 400 F C 2.306 178.064 175.800 -0.070 0.000 1.137 400 F CA 0.491 58.450 58.000 -0.069 0.000 1.454 400 F CB -0.531 38.356 39.000 -0.189 0.000 1.103 400 F HN 0.871 nan 8.300 nan 0.000 0.577 401 G N 0.634 109.509 108.800 0.125 0.000 2.179 401 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 401 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 401 G C 0.869 175.813 174.900 0.073 0.000 1.010 401 G CA 0.570 45.713 45.100 0.071 0.000 0.736 401 G HN 0.454 nan 8.290 nan 0.000 0.513 402 L N -0.264 121.024 121.223 0.108 0.000 2.640 402 L HA 0.503 4.844 4.340 0.000 0.000 0.230 402 L C 1.656 178.653 176.870 0.212 0.000 1.123 402 L CA 0.335 55.258 54.840 0.138 0.000 0.900 402 L CB -0.122 42.021 42.059 0.140 0.000 1.146 402 L HN 1.070 nan 8.230 nan 0.000 0.484 403 G N 0.971 109.885 108.800 0.190 0.000 2.698 403 G HA2 -0.202 3.758 3.960 0.000 0.000 0.225 403 G HA3 -0.202 3.758 3.960 0.000 0.000 0.225 403 G C -0.538 174.550 174.900 0.313 0.000 1.345 403 G CA -0.726 44.493 45.100 0.199 0.000 0.871 403 G HN 0.123 nan 8.290 nan 0.000 0.540 404 K N 0.882 121.426 120.400 0.240 0.000 2.102 404 K HA 0.478 4.799 4.320 0.000 0.000 0.244 404 K C -2.207 174.481 176.600 0.146 0.000 1.021 404 K CA -1.215 55.215 56.287 0.240 0.000 0.913 404 K CB 0.356 32.941 32.500 0.141 0.000 1.062 404 K HN 0.299 nan 8.250 nan 0.000 0.485 405 P HA -0.074 nan 4.420 nan 0.000 0.265 405 P C -0.152 177.042 177.300 -0.176 0.000 1.187 405 P CA 0.436 63.218 63.100 -0.529 0.000 0.766 405 P CB 0.514 31.821 31.700 -0.656 0.000 0.820 406 E N 0.583 120.655 120.200 -0.212 0.000 2.299 406 E HA 0.012 4.362 4.350 0.000 0.000 0.193 406 E C 0.064 176.505 176.600 -0.265 0.000 0.998 406 E CA 0.480 56.839 56.400 -0.069 0.000 0.851 406 E CB 0.310 30.027 29.700 0.029 0.000 0.795 406 E HN 0.324 nan 8.360 nan 0.000 0.492 407 S N -0.763 114.567 115.700 -0.616 0.000 2.537 407 S HA 0.410 4.880 4.470 0.000 0.000 0.271 407 S C -1.646 172.335 174.600 -1.032 0.000 1.148 407 S CA -0.803 56.857 58.200 -0.900 0.000 0.868 407 S CB 1.888 64.300 63.200 -1.313 0.000 1.115 407 S HN -0.096 nan 8.310 nan 0.000 0.461 408 V N 5.618 124.779 119.914 -1.255 0.000 2.409 408 V HA 0.684 4.804 4.120 0.000 0.000 0.290 408 V C -0.682 175.050 176.094 -0.603 0.000 1.017 408 V CA -0.711 61.017 62.300 -0.954 0.000 0.841 408 V CB 1.499 32.553 31.823 -1.280 0.000 1.003 408 V HN 0.771 nan 8.190 nan 0.000 0.426 409 R N 3.008 123.190 120.500 -0.529 0.000 2.807 409 R HA 0.573 4.913 4.340 0.000 0.000 0.276 409 R C -0.529 175.588 176.300 -0.306 0.000 0.979 409 R CA -0.939 54.851 56.100 -0.517 0.000 0.928 409 R CB 2.282 31.974 30.300 -1.013 0.000 1.191 409 R HN 0.564 nan 8.270 nan 0.000 0.471 410 R N 2.494 122.897 120.500 -0.162 0.000 2.254 410 R HA 0.350 4.691 4.340 0.000 0.000 0.318 410 R C -2.233 173.986 176.300 -0.134 0.000 1.031 410 R CA -1.650 54.370 56.100 -0.134 0.000 0.905 410 R CB 0.910 30.969 30.300 -0.402 0.000 1.050 410 R HN 0.264 nan 8.270 nan 0.000 0.456 411 P HA 0.002 nan 4.420 nan 0.000 0.268 411 P C -0.788 176.452 177.300 -0.100 0.000 1.208 411 P CA 0.016 63.122 63.100 0.009 0.000 0.777 411 P CB 0.466 32.215 31.700 0.082 0.000 0.875 412 R N 2.652 123.078 120.500 -0.124 0.000 2.389 412 R HA 0.339 4.680 4.340 0.000 0.000 0.295 412 R C -0.075 176.183 176.300 -0.070 0.000 1.075 412 R CA -0.050 55.865 56.100 -0.307 0.000 1.005 412 R CB -0.112 30.061 30.300 -0.211 0.000 0.987 412 R HN 0.473 nan 8.270 nan 0.000 0.452 413 F N 0.434 120.230 119.950 -0.257 0.000 2.846 413 F HA 0.534 5.061 4.527 0.000 0.000 0.388 413 F C -0.288 175.647 175.800 0.226 0.000 1.259 413 F CA -1.502 56.510 58.000 0.020 0.000 1.118 413 F CB 0.047 39.091 39.000 0.073 0.000 1.512 413 F HN 0.267 nan 8.300 nan 0.000 0.502 414 E N 1.742 122.224 120.200 0.472 0.000 2.442 414 E HA 0.176 4.526 4.350 0.000 0.000 0.262 414 E C -2.443 174.403 176.600 0.412 0.000 1.004 414 E CA -1.127 55.500 56.400 0.377 0.000 0.928 414 E CB -0.313 29.613 29.700 0.377 0.000 0.937 414 E HN 0.238 nan 8.360 nan 0.000 0.446 415 P HA 0.001 nan 4.420 nan 0.000 0.267 415 P C -0.944 176.388 177.300 0.054 0.000 1.200 415 P CA 0.408 63.506 63.100 -0.002 0.000 0.772 415 P CB 0.294 31.944 31.700 -0.083 0.000 0.855 416 F N 1.110 120.875 119.950 -0.309 0.000 2.959 416 F HA 0.159 4.686 4.527 0.000 0.000 0.379 416 F C 0.472 176.109 175.800 -0.272 0.000 1.215 416 F CA -0.787 57.138 58.000 -0.125 0.000 1.190 416 F CB 0.762 39.840 39.000 0.129 0.000 1.574 416 F HN 0.220 nan 8.300 nan 0.000 0.575 417 E N 2.767 122.897 120.200 -0.115 0.000 2.652 417 E HA 0.008 4.358 4.350 0.000 0.000 0.255 417 E C 0.637 177.211 176.600 -0.043 0.000 0.952 417 E CA 1.447 57.772 56.400 -0.126 0.000 0.947 417 E CB 0.458 30.085 29.700 -0.121 0.000 0.912 417 E HN 0.892 nan 8.360 nan 0.000 0.489 418 S N 0.536 116.170 115.700 -0.110 0.000 2.596 418 S HA -0.227 4.243 4.470 0.000 0.000 0.260 418 S C 0.125 174.646 174.600 -0.133 0.000 1.282 418 S CA 0.823 58.959 58.200 -0.107 0.000 1.357 418 S CB -1.202 61.953 63.200 -0.074 0.000 1.674 418 S HN 0.579 nan 8.310 nan 0.000 0.641 425 K N 2.123 122.454 120.400 -0.115 0.000 2.448 425 K HA 0.140 4.460 4.320 0.000 0.000 0.278 425 K C 0.078 176.424 176.600 -0.423 0.000 1.009 425 K CA -0.234 55.832 56.287 -0.368 0.000 0.995 425 K CB 0.704 32.953 32.500 -0.417 0.000 0.917 425 K HN 0.410 nan 8.250 nan 0.000 0.481 426 K N 4.691 124.733 120.400 -0.597 0.000 2.295 426 K HA 0.059 4.379 4.320 0.000 0.000 0.270 426 K C -1.951 174.180 176.600 -0.782 0.000 1.011 426 K CA -1.528 54.023 56.287 -1.227 0.000 0.953 426 K CB 0.850 32.806 32.500 -0.905 0.000 0.956 426 K HN 0.345 nan 8.250 nan 0.000 0.477 427 P HA -0.153 nan 4.420 nan 0.000 0.221 427 P C -0.012 177.126 177.300 -0.272 0.000 1.145 427 P CA 1.077 63.937 63.100 -0.401 0.000 0.795 427 P CB 0.111 31.623 31.700 -0.314 0.000 0.775 428 D N -1.908 118.315 120.400 -0.296 0.000 2.349 428 D HA 0.062 4.702 4.640 0.000 0.000 0.224 428 D C 1.469 177.694 176.300 -0.124 0.000 1.029 428 D CA 0.712 54.605 54.000 -0.178 0.000 0.879 428 D CB -0.756 39.950 40.800 -0.157 0.000 0.906 428 D HN 0.219 nan 8.370 nan 0.000 0.528 429 G N 0.131 108.850 108.800 -0.135 0.000 2.213 429 G HA2 -0.282 3.678 3.960 0.000 0.000 0.226 429 G HA3 -0.282 3.678 3.960 0.000 0.000 0.226 429 G C 0.038 174.979 174.900 0.069 0.000 0.992 429 G CA 0.029 45.116 45.100 -0.021 0.000 0.632 429 G HN 0.514 nan 8.290 nan 0.000 0.511 430 E N 0.266 120.457 120.200 -0.014 0.000 2.452 430 E HA 0.370 4.721 4.350 0.000 0.000 0.261 430 E C -0.612 176.085 176.600 0.162 0.000 0.987 430 E CA -0.200 56.238 56.400 0.065 0.000 0.926 430 E CB 0.082 29.767 29.700 -0.025 0.000 0.934 430 E HN 0.116 nan 8.360 nan 0.000 0.452 431 F N 1.673 121.615 119.950 -0.014 0.000 2.458 431 F HA 0.311 4.838 4.527 0.000 0.000 0.330 431 F C 0.370 176.235 175.800 0.109 0.000 1.082 431 F CA -0.426 57.568 58.000 -0.009 0.000 0.995 431 F CB 2.208 41.109 39.000 -0.165 0.000 1.170 431 F HN 0.188 nan 8.300 nan 0.000 0.478 432 T N 2.307 116.985 114.554 0.207 0.000 2.841 432 T HA 0.696 5.046 4.350 0.000 0.000 0.285 432 T C -0.683 174.206 174.700 0.314 0.000 0.991 432 T CA -0.645 61.573 62.100 0.197 0.000 0.966 432 T CB 1.347 70.144 68.868 -0.119 0.000 0.962 432 T HN 0.689 nan 8.240 nan 0.000 0.438 433 A N 2.358 125.520 122.820 0.570 0.000 2.301 433 A HA 0.732 5.052 4.320 0.000 0.000 0.312 433 A C 0.310 178.346 177.584 0.754 0.000 1.182 433 A CA -0.617 51.867 52.037 0.744 0.000 0.826 433 A CB 0.839 20.391 19.000 0.919 0.000 1.134 433 A HN 0.649 nan 8.150 nan 0.000 0.501 434 S N 2.400 118.532 115.700 0.719 0.000 2.422 434 S HA 0.625 5.095 4.470 0.000 0.000 0.308 434 S C -0.568 174.518 174.600 0.809 0.000 1.097 434 S CA -0.413 58.287 58.200 0.833 0.000 1.099 434 S CB -0.357 63.266 63.200 0.704 0.000 0.976 434 S HN 0.496 nan 8.310 nan 0.000 0.471 435 I N 3.512 124.537 120.570 0.757 0.000 2.465 435 I HA 0.359 4.529 4.170 0.000 0.000 0.291 435 I C -0.143 176.029 176.117 0.092 0.000 1.014 435 I CA -0.550 61.011 61.300 0.436 0.000 1.093 435 I CB 2.172 40.440 38.000 0.446 0.000 1.267 435 I HN 0.475 nan 8.210 nan 0.000 0.431 436 S N 7.204 122.639 115.700 -0.441 0.000 2.478 436 S HA 0.812 5.282 4.470 0.000 0.000 0.312 436 S C -0.869 173.502 174.600 -0.382 0.000 1.094 436 S CA -0.398 57.333 58.200 -0.781 0.000 1.081 436 S CB 0.586 62.751 63.200 -1.725 0.000 1.007 436 S HN 0.440 nan 8.310 nan 0.000 0.475 437 L N 3.971 125.039 121.223 -0.258 0.000 2.465 437 L HA 0.593 4.934 4.340 0.000 0.000 0.257 437 L C 0.042 176.830 176.870 -0.138 0.000 0.988 437 L CA -1.230 53.511 54.840 -0.165 0.000 0.827 437 L CB 2.172 44.160 42.059 -0.119 0.000 1.397 437 L HN 0.710 nan 8.230 nan 0.000 0.410 438 R N -0.344 120.090 120.500 -0.110 0.000 2.756 438 R HA 0.015 4.355 4.340 0.000 0.000 0.264 438 R C -0.250 176.011 176.300 -0.064 0.000 1.026 438 R CA -0.296 55.754 56.100 -0.084 0.000 1.121 438 R CB 0.467 30.725 30.300 -0.070 0.000 0.999 438 R HN 0.521 nan 8.270 nan 0.000 0.449 439 D N 2.182 122.553 120.400 -0.049 0.000 2.133 439 D HA -0.178 4.463 4.640 0.000 0.000 0.195 439 D C 1.474 177.753 176.300 -0.035 0.000 0.997 439 D CA 1.955 55.935 54.000 -0.033 0.000 0.840 439 D CB -0.091 40.694 40.800 -0.024 0.000 0.947 439 D HN 0.667 nan 8.370 nan 0.000 0.452 440 E N 0.782 120.960 120.200 -0.038 0.000 2.077 440 E HA -0.071 4.280 4.350 0.000 0.000 0.193 440 E C 0.629 177.199 176.600 -0.049 0.000 0.989 440 E CA 0.773 57.150 56.400 -0.038 0.000 0.800 440 E CB -0.010 29.669 29.700 -0.035 0.000 0.746 440 E HN 0.321 nan 8.360 nan 0.000 0.452 444 R N 0.046 120.515 120.500 -0.051 0.000 2.092 444 R HA 0.123 4.463 4.340 0.000 0.000 0.231 444 R C 2.474 178.723 176.300 -0.084 0.000 1.119 444 R CA 1.458 57.526 56.100 -0.054 0.000 0.970 444 R CB -0.254 30.013 30.300 -0.055 0.000 0.864 444 R HN 0.395 nan 8.270 nan 0.000 0.440 445 L N 1.781 122.902 121.223 -0.169 0.000 2.017 445 L HA -0.180 4.160 4.340 0.000 0.000 0.208 445 L C 1.770 178.514 176.870 -0.209 0.000 1.073 445 L CA 1.879 56.503 54.840 -0.359 0.000 0.745 445 L CB -0.234 41.438 42.059 -0.644 0.000 0.894 445 L HN -0.054 nan 8.230 nan 0.000 0.432 446 K N -0.838 119.554 120.400 -0.013 0.000 2.209 446 K HA -0.065 4.256 4.320 0.000 0.000 0.204 446 K C 1.833 178.543 176.600 0.183 0.000 1.048 446 K CA 1.131 57.541 56.287 0.203 0.000 0.940 446 K CB -0.250 32.311 32.500 0.101 0.000 0.729 446 K HN 0.486 nan 8.250 nan 0.000 0.451 447 A N 1.016 123.892 122.820 0.093 0.000 2.195 447 A HA -0.027 4.293 4.320 0.000 0.000 0.210 447 A C 0.288 177.936 177.584 0.106 0.000 1.165 447 A CA -0.090 51.998 52.037 0.084 0.000 0.806 447 A CB -0.094 18.928 19.000 0.036 0.000 0.847 447 A HN 0.281 nan 8.150 nan 0.000 0.482 448 D N -0.102 120.371 120.400 0.121 0.000 2.455 448 D HA 0.042 4.682 4.640 0.000 0.000 0.241 448 D C 1.011 177.428 176.300 0.195 0.000 1.138 448 D CA 0.137 54.216 54.000 0.132 0.000 0.877 448 D CB 0.641 41.507 40.800 0.110 0.000 1.187 448 D HN 0.147 nan 8.370 nan 0.000 0.451 449 E N 2.572 122.860 120.200 0.146 0.000 2.274 449 E HA -0.147 4.203 4.350 0.000 0.000 0.194 449 E C 1.138 177.843 176.600 0.174 0.000 0.996 449 E CA 0.663 57.143 56.400 0.134 0.000 0.840 449 E CB 0.194 29.947 29.700 0.089 0.000 0.772 449 E HN 0.722 nan 8.360 nan 0.000 0.491 450 E N -0.393 119.956 120.200 0.248 0.000 2.166 450 E HA -0.068 4.283 4.350 0.000 0.000 0.192 450 E C 1.798 178.755 176.600 0.596 0.000 0.967 450 E CA -0.096 56.523 56.400 0.365 0.000 0.840 450 E CB -0.049 29.878 29.700 0.379 0.000 0.795 450 E HN 0.247 nan 8.360 nan 0.000 0.470 451 W N 2.236 123.735 121.300 0.331 0.000 2.317 451 W HA -0.232 4.429 4.660 0.000 0.000 0.318 451 W C 1.971 178.714 176.519 0.373 0.000 1.227 451 W CA 2.660 60.236 57.345 0.384 0.000 1.269 451 W CB -0.545 28.978 29.460 0.105 0.000 1.155 451 W HN 0.162 nan 8.180 nan 0.000 0.484 452 T N -1.087 113.669 114.554 0.337 0.000 3.025 452 T HA -0.214 4.136 4.350 0.000 0.000 0.270 452 T C 1.707 176.413 174.700 0.009 0.000 1.126 452 T CA 1.551 63.745 62.100 0.157 0.000 1.105 452 T CB -0.467 68.513 68.868 0.186 0.000 0.884 452 T HN 0.239 nan 8.240 nan 0.000 0.522 453 K N -0.361 120.012 120.400 -0.045 0.000 2.211 453 K HA -0.072 4.248 4.320 0.000 0.000 0.203 453 K C 1.084 177.367 176.600 -0.529 0.000 1.050 453 K CA 1.185 57.269 56.287 -0.339 0.000 0.945 453 K CB -0.057 32.124 32.500 -0.531 0.000 0.732 453 K HN 0.549 nan 8.250 nan 0.000 0.451 454 Y N -1.317 118.925 120.300 -0.097 0.000 2.585 454 Y HA 0.385 4.936 4.550 0.000 0.000 0.272 454 Y C 0.321 176.055 175.900 -0.278 0.000 1.119 454 Y CA -0.239 57.764 58.100 -0.162 0.000 1.255 454 Y CB 0.638 38.939 38.460 -0.265 0.000 1.284 454 Y HN -0.046 nan 8.280 nan 0.000 0.499 455 A N 1.354 123.960 122.820 -0.357 0.000 2.304 455 A HA 0.511 4.831 4.320 0.000 0.000 0.323 455 A C -0.488 176.913 177.584 -0.305 0.000 1.195 455 A CA -0.652 50.897 52.037 -0.814 0.000 0.826 455 A CB 0.629 18.733 19.000 -1.492 0.000 1.184 455 A HN 0.139 nan 8.150 nan 0.000 0.496 456 K N 2.632 122.896 120.400 -0.226 0.000 2.240 456 K HA 0.290 4.610 4.320 0.000 0.000 0.271 456 K C -1.259 175.442 176.600 0.169 0.000 1.018 456 K CA -0.479 55.820 56.287 0.020 0.000 0.874 456 K CB 0.571 33.053 32.500 -0.029 0.000 1.098 456 K HN 0.698 nan 8.250 nan 0.000 0.458 457 Y N 6.751 127.143 120.300 0.153 0.000 2.605 457 Y HA -0.005 4.545 4.550 0.000 0.000 0.336 457 Y C 0.498 176.352 175.900 -0.077 0.000 1.111 457 Y CA 0.047 58.122 58.100 -0.041 0.000 1.422 457 Y CB 0.399 38.888 38.460 0.049 0.000 1.193 457 Y HN 0.615 nan 8.280 nan 0.000 0.526 458 I N 4.493 124.636 120.570 -0.711 0.000 2.729 458 I HA 0.242 4.412 4.170 0.000 0.000 0.256 458 I C 1.415 177.087 176.117 -0.743 0.000 1.115 458 I CA 1.472 62.503 61.300 -0.449 0.000 1.446 458 I CB -1.245 36.713 38.000 -0.071 0.000 1.176 458 I HN 0.880 nan 8.210 nan 0.000 0.446 459 G N 0.000 108.135 108.800 -1.108 0.000 5.446 459 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 459 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 459 G CA 0.000 44.658 45.100 -0.736 0.000 0.502 459 G HN 0.000 nan 8.290 nan 0.000 0.925