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 3dv0_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQMTMVQAIT DALRIELKND PNVLIFGEDV GVNGGVFRAT EGLQAEFGED DATA SEQUENCE RVFDTPLAES GIGGLAIGLA LQGFRPVPEI QFFGFVYEVM DSICGQMARI DATA SEQUENCE RYRTGGRYHM PITIRSPFGG GVHTPELHSD SLEGLVAQQP GLKVVIPSTP DATA SEQUENCE YDAKGLLISA IRDNDPVIFL EHLKLYRSFR QEVPEGEYTI PIGKADIKRE DATA SEQUENCE GKDITIIAYG AMVHESLKAA AELEKEGISA EVVDLRTVQP LDIETIIGSV DATA SEQUENCE EKTGRAIVVQ EAQRQAGIAA NVVAEINERA ILSLEAPVLR VAAPDTVYPF DATA SEQUENCE AQAESVWLPN FKDVIETAKK VMNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.060 52.037 0.038 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 Q N 2.458 122.274 119.800 0.026 0.000 2.263 2 Q HA 0.351 4.690 4.340 -0.001 0.000 0.270 2 Q C -0.148 175.856 176.000 0.006 0.000 1.104 2 Q CA 0.937 56.751 55.803 0.018 0.000 0.909 2 Q CB 0.222 28.968 28.738 0.014 0.000 1.214 2 Q HN 0.744 nan 8.270 nan 0.000 0.400 3 M N 0.971 120.569 119.600 -0.003 0.000 2.662 3 M HA 0.400 4.879 4.480 -0.001 0.000 0.310 3 M C 0.247 176.496 176.300 -0.085 0.000 1.204 3 M CA -0.938 54.349 55.300 -0.023 0.000 0.891 3 M CB 2.169 34.771 32.600 0.004 0.000 1.732 3 M HN 0.407 nan 8.290 nan 0.000 0.467 4 T N -1.859 112.638 114.554 -0.095 0.000 2.928 4 T HA 0.363 4.712 4.350 -0.001 0.000 0.284 4 T C 0.875 175.499 174.700 -0.126 0.000 1.008 4 T CA -0.880 61.116 62.100 -0.172 0.000 1.057 4 T CB 1.446 70.249 68.868 -0.109 0.000 1.018 4 T HN 0.882 nan 8.240 nan 0.000 0.493 5 M N 1.646 121.138 119.600 -0.179 0.000 2.116 5 M HA -0.154 4.325 4.480 -0.001 0.000 0.255 5 M C 2.005 178.355 176.300 0.083 0.000 1.075 5 M CA 1.955 57.236 55.300 -0.032 0.000 1.087 5 M CB -0.478 32.121 32.600 -0.001 0.000 1.340 5 M HN 0.653 nan 8.290 nan 0.000 0.402 6 V N 0.229 120.210 119.914 0.112 0.000 2.427 6 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 6 V C 1.920 178.017 176.094 0.005 0.000 1.051 6 V CA 2.148 64.492 62.300 0.073 0.000 1.048 6 V CB -0.402 31.356 31.823 -0.107 0.000 0.666 6 V HN 0.657 nan 8.190 nan 0.000 0.456 7 Q N -0.184 119.611 119.800 -0.009 0.000 2.083 7 Q HA -0.057 4.282 4.340 -0.001 0.000 0.198 7 Q C 2.393 178.390 176.000 -0.004 0.000 0.969 7 Q CA 1.565 57.361 55.803 -0.013 0.000 0.838 7 Q CB -0.396 28.333 28.738 -0.015 0.000 0.900 7 Q HN 0.735 nan 8.270 nan 0.000 0.436 8 A N 1.126 123.948 122.820 0.003 0.000 1.933 8 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 8 A C 1.988 179.565 177.584 -0.012 0.000 1.175 8 A CA 1.037 53.077 52.037 0.005 0.000 0.628 8 A CB -0.449 18.564 19.000 0.023 0.000 0.814 8 A HN 0.222 nan 8.150 nan 0.000 0.444 9 I N 0.041 120.623 120.570 0.020 0.000 2.090 9 I HA -0.194 3.975 4.170 -0.001 0.000 0.236 9 I C 2.580 178.668 176.117 -0.049 0.000 1.064 9 I CA 2.161 63.466 61.300 0.009 0.000 1.324 9 I CB -1.993 36.063 38.000 0.094 0.000 1.044 9 I HN 0.259 nan 8.210 nan 0.000 0.399 10 T N 0.444 114.979 114.554 -0.031 0.000 2.685 10 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 10 T C 1.619 176.292 174.700 -0.044 0.000 1.034 10 T CA 2.101 64.178 62.100 -0.039 0.000 1.149 10 T CB -0.429 68.426 68.868 -0.021 0.000 0.860 10 T HN 0.297 nan 8.240 nan 0.000 0.449 11 D N 0.739 121.116 120.400 -0.037 0.000 2.144 11 D HA 0.022 4.661 4.640 -0.001 0.000 0.200 11 D C 2.207 178.459 176.300 -0.079 0.000 0.978 11 D CA 1.055 55.033 54.000 -0.035 0.000 0.833 11 D CB -0.315 40.474 40.800 -0.018 0.000 0.961 11 D HN 0.371 nan 8.370 nan 0.000 0.470 12 A N -0.084 122.662 122.820 -0.124 0.000 1.933 12 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 12 A C 2.328 179.803 177.584 -0.183 0.000 1.175 12 A CA 0.920 52.847 52.037 -0.184 0.000 0.628 12 A CB -0.692 18.165 19.000 -0.239 0.000 0.814 12 A HN 0.333 nan 8.150 nan 0.000 0.444 13 L N -1.343 119.776 121.223 -0.173 0.000 2.056 13 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 13 L C 2.773 179.513 176.870 -0.216 0.000 1.078 13 L CA 1.528 56.251 54.840 -0.194 0.000 0.749 13 L CB -0.472 41.485 42.059 -0.171 0.000 0.901 13 L HN 0.419 nan 8.230 nan 0.000 0.433 14 R N 0.744 121.157 120.500 -0.144 0.000 2.083 14 R HA -0.175 4.164 4.340 -0.001 0.000 0.237 14 R C 2.316 178.547 176.300 -0.114 0.000 1.137 14 R CA 1.589 57.627 56.100 -0.104 0.000 0.951 14 R CB -0.239 30.100 30.300 0.065 0.000 0.851 14 R HN 0.291 nan 8.270 nan 0.000 0.434 15 I N 0.782 121.302 120.570 -0.084 0.000 2.226 15 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 15 I C 2.217 178.273 176.117 -0.100 0.000 1.100 15 I CA 1.174 62.435 61.300 -0.065 0.000 1.374 15 I CB -0.277 37.678 38.000 -0.075 0.000 1.057 15 I HN 0.219 nan 8.210 nan 0.000 0.413 16 E N 0.761 120.870 120.200 -0.150 0.000 2.072 16 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 16 E C 2.362 178.858 176.600 -0.173 0.000 0.985 16 E CA 1.018 57.331 56.400 -0.144 0.000 0.801 16 E CB -0.358 29.248 29.700 -0.156 0.000 0.750 16 E HN 0.472 nan 8.360 nan 0.000 0.452 17 L N 0.752 121.787 121.223 -0.312 0.000 2.081 17 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 17 L C 2.633 179.334 176.870 -0.282 0.000 1.080 17 L CA 1.431 55.992 54.840 -0.466 0.000 0.754 17 L CB -0.266 41.111 42.059 -1.136 0.000 0.893 17 L HN 0.070 nan 8.230 nan 0.000 0.433 18 K N -0.219 120.092 120.400 -0.149 0.000 2.116 18 K HA -0.086 4.233 4.320 -0.001 0.000 0.203 18 K C 1.671 178.308 176.600 0.061 0.000 1.052 18 K CA 1.155 57.515 56.287 0.121 0.000 0.952 18 K CB 0.161 32.789 32.500 0.214 0.000 0.729 18 K HN 0.213 nan 8.250 nan 0.000 0.446 19 N N 0.559 119.263 118.700 0.006 0.000 2.446 19 N HA -0.061 4.678 4.740 -0.001 0.000 0.179 19 N C -0.753 174.759 175.510 0.002 0.000 1.054 19 N CA 0.670 53.724 53.050 0.006 0.000 0.905 19 N CB 0.404 38.884 38.487 -0.011 0.000 0.973 19 N HN 0.115 nan 8.380 nan 0.000 0.448 20 D N -1.101 119.294 120.400 -0.007 0.000 2.602 20 D HA 0.151 4.790 4.640 -0.001 0.000 0.245 20 D C -2.218 174.093 176.300 0.019 0.000 1.325 20 D CA -1.837 52.165 54.000 0.003 0.000 0.952 20 D CB 2.029 42.825 40.800 -0.008 0.000 1.317 20 D HN -0.068 nan 8.370 nan 0.000 0.577 21 P HA -0.033 nan 4.420 nan 0.000 0.230 21 P C 0.622 177.998 177.300 0.127 0.000 1.158 21 P CA 0.343 63.492 63.100 0.081 0.000 0.769 21 P CB 0.630 32.375 31.700 0.074 0.000 0.807 22 N N -0.084 118.675 118.700 0.098 0.000 2.457 22 N HA -0.001 4.738 4.740 -0.001 0.000 0.180 22 N C 0.448 176.117 175.510 0.264 0.000 1.050 22 N CA 0.293 53.446 53.050 0.171 0.000 0.906 22 N CB -0.109 38.398 38.487 0.034 0.000 0.968 22 N HN 0.069 nan 8.380 nan 0.000 0.445 23 V N 2.847 122.840 119.914 0.130 0.000 2.485 23 V HA 0.042 4.161 4.120 -0.001 0.000 0.287 23 V C 0.357 176.513 176.094 0.104 0.000 1.022 23 V CA 0.356 62.703 62.300 0.078 0.000 1.067 23 V CB 0.190 31.993 31.823 -0.033 0.000 0.967 23 V HN 0.071 nan 8.190 nan 0.000 0.479 24 L N 6.660 127.966 121.223 0.138 0.000 2.365 24 L HA 0.647 4.986 4.340 -0.001 0.000 0.273 24 L C -0.564 176.360 176.870 0.091 0.000 1.000 24 L CA -0.507 54.447 54.840 0.190 0.000 0.819 24 L CB 2.234 44.479 42.059 0.309 0.000 1.284 24 L HN 0.455 nan 8.230 nan 0.000 0.418 25 I N 3.586 124.175 120.570 0.031 0.000 2.418 25 I HA 0.483 4.652 4.170 -0.001 0.000 0.287 25 I C -0.914 175.040 176.117 -0.271 0.000 1.008 25 I CA -0.475 60.715 61.300 -0.184 0.000 1.104 25 I CB 1.352 39.258 38.000 -0.157 0.000 1.264 25 I HN 0.408 nan 8.210 nan 0.000 0.438 26 F N 3.536 123.186 119.950 -0.500 0.000 2.662 26 F HA 1.006 5.533 4.527 -0.001 0.000 0.312 26 F C -0.016 175.556 175.800 -0.380 0.000 1.113 26 F CA -0.875 56.669 58.000 -0.759 0.000 0.951 26 F CB 1.604 39.720 39.000 -1.472 0.000 1.344 26 F HN 0.625 nan 8.300 nan 0.000 0.462 27 G N 0.340 109.088 108.800 -0.086 0.000 2.356 27 G HA2 0.277 4.236 3.960 -0.001 0.000 0.288 27 G HA3 0.277 4.236 3.960 -0.001 0.000 0.288 27 G C -2.151 172.751 174.900 0.004 0.000 1.302 27 G CA -1.159 43.925 45.100 -0.026 0.000 0.887 27 G HN 0.826 nan 8.290 nan 0.000 0.521 28 E N 1.562 121.776 120.200 0.024 0.000 2.166 28 E HA 0.366 4.715 4.350 -0.001 0.000 0.279 28 E C -0.497 176.116 176.600 0.021 0.000 1.095 28 E CA 0.164 56.585 56.400 0.035 0.000 0.888 28 E CB 0.377 30.110 29.700 0.055 0.000 1.041 28 E HN 0.466 nan 8.360 nan 0.000 0.414 29 D N 1.751 122.162 120.400 0.017 0.000 2.870 29 D HA -0.164 4.475 4.640 -0.001 0.000 0.228 29 D C 0.838 177.133 176.300 -0.009 0.000 1.147 29 D CA 0.951 54.955 54.000 0.007 0.000 0.757 29 D CB -1.510 39.293 40.800 0.006 0.000 1.091 29 D HN 0.411 nan 8.370 nan 0.000 0.429 30 V N -3.331 116.572 119.914 -0.018 0.000 3.647 30 V HA 0.393 4.512 4.120 -0.001 0.000 0.279 30 V C 1.711 177.795 176.094 -0.016 0.000 1.314 30 V CA 1.323 63.602 62.300 -0.034 0.000 1.125 30 V CB 0.763 32.543 31.823 -0.071 0.000 0.907 30 V HN 0.213 nan 8.190 nan 0.000 0.434 31 G N 1.203 110.009 108.800 0.008 0.000 2.908 31 G HA2 0.093 4.052 3.960 -0.001 0.000 0.188 31 G HA3 0.093 4.052 3.960 -0.001 0.000 0.188 31 G C 1.191 176.111 174.900 0.033 0.000 1.903 31 G CA 0.875 45.997 45.100 0.037 0.000 0.883 31 G HN 0.256 nan 8.290 nan 0.000 0.515 32 V N 1.652 121.588 119.914 0.037 0.000 2.380 32 V HA -0.241 3.878 4.120 -0.001 0.000 0.251 32 V C 2.523 178.625 176.094 0.014 0.000 1.063 32 V CA 2.325 64.641 62.300 0.027 0.000 1.055 32 V CB -0.875 30.963 31.823 0.025 0.000 0.657 32 V HN 0.569 nan 8.190 nan 0.000 0.455 33 N N 0.580 119.284 118.700 0.007 0.000 2.396 33 N HA 0.024 4.763 4.740 -0.001 0.000 0.180 33 N C 1.403 176.904 175.510 -0.014 0.000 1.028 33 N CA 1.273 54.319 53.050 -0.006 0.000 0.893 33 N CB 0.032 38.512 38.487 -0.011 0.000 0.967 33 N HN 0.569 nan 8.380 nan 0.000 0.440 34 G N -1.495 107.299 108.800 -0.009 0.000 2.143 34 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.248 34 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.248 34 G C 0.504 175.385 174.900 -0.032 0.000 0.991 34 G CA 0.447 45.539 45.100 -0.014 0.000 0.689 34 G HN 1.115 nan 8.290 nan 0.000 0.522 35 G N -2.652 106.125 108.800 -0.038 0.000 2.705 35 G HA2 0.179 4.138 3.960 -0.001 0.000 0.686 35 G HA3 0.179 4.138 3.960 -0.001 0.000 0.686 35 G C 0.964 175.804 174.900 -0.099 0.000 1.285 35 G CA 0.714 45.783 45.100 -0.052 0.000 0.800 35 G HN 1.816 nan 8.290 nan 0.000 0.611 36 V N -1.875 117.944 119.914 -0.157 0.000 3.078 36 V HA 0.289 4.408 4.120 -0.001 0.000 0.265 36 V C 1.705 177.425 176.094 -0.623 0.000 1.122 36 V CA 2.206 64.299 62.300 -0.344 0.000 1.141 36 V CB -0.614 30.980 31.823 -0.381 0.000 0.735 36 V HN 0.900 nan 8.190 nan 0.000 0.498 37 F N 0.417 120.294 119.950 -0.122 0.000 2.724 37 F HA 0.583 5.109 4.527 -0.002 0.000 0.310 37 F C 1.157 176.805 175.800 -0.254 0.000 1.107 37 F CA -0.887 56.979 58.000 -0.224 0.000 1.218 37 F CB 0.451 39.200 39.000 -0.419 0.000 1.042 37 F HN -0.018 nan 8.300 nan 0.000 0.540 38 R N -0.854 119.610 120.500 -0.060 0.000 3.989 38 R HA -0.252 4.087 4.340 -0.001 0.000 0.377 38 R C 1.420 177.679 176.300 -0.068 0.000 1.158 38 R CA 0.734 56.799 56.100 -0.059 0.000 1.035 38 R CB -2.472 27.797 30.300 -0.051 0.000 1.557 38 R HN 0.359 nan 8.270 nan 0.000 0.551 39 A N 0.557 123.327 122.820 -0.083 0.000 1.978 39 A HA -0.127 4.192 4.320 -0.001 0.000 0.220 39 A C 1.807 179.362 177.584 -0.048 0.000 1.170 39 A CA 2.064 54.054 52.037 -0.078 0.000 0.636 39 A CB -0.331 18.637 19.000 -0.054 0.000 0.810 39 A HN 0.557 nan 8.150 nan 0.000 0.448 40 T N -2.328 112.202 114.554 -0.040 0.000 3.215 40 T HA 0.291 4.640 4.350 -0.001 0.000 0.271 40 T C 0.151 174.848 174.700 -0.005 0.000 1.012 40 T CA -0.058 62.025 62.100 -0.028 0.000 0.899 40 T CB -0.229 68.616 68.868 -0.038 0.000 1.089 40 T HN 0.498 nan 8.240 nan 0.000 0.552 41 E N 1.143 121.337 120.200 -0.009 0.000 2.480 41 E HA 0.314 4.663 4.350 -0.001 0.000 0.258 41 E C 1.389 178.003 176.600 0.023 0.000 0.984 41 E CA 0.974 57.375 56.400 0.001 0.000 0.930 41 E CB -0.422 29.272 29.700 -0.010 0.000 0.936 41 E HN 0.605 nan 8.360 nan 0.000 0.466 42 G N 4.023 112.841 108.800 0.030 0.000 2.189 42 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.267 42 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.267 42 G C 0.741 175.694 174.900 0.088 0.000 0.975 42 G CA 0.543 45.668 45.100 0.042 0.000 0.644 42 G HN 0.568 nan 8.290 nan 0.000 0.537 43 L N -0.450 120.842 121.223 0.115 0.000 2.072 43 L HA -0.008 4.331 4.340 -0.001 0.000 0.205 43 L C 2.828 179.860 176.870 0.270 0.000 1.079 43 L CA 1.903 56.879 54.840 0.227 0.000 0.752 43 L CB -0.445 41.688 42.059 0.124 0.000 0.906 43 L HN 0.473 nan 8.230 nan 0.000 0.436 44 Q N 0.291 120.183 119.800 0.154 0.000 2.167 44 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 44 Q C 2.221 178.283 176.000 0.104 0.000 0.970 44 Q CA 1.490 57.379 55.803 0.144 0.000 0.855 44 Q CB 0.009 28.808 28.738 0.103 0.000 0.911 44 Q HN 0.499 nan 8.270 nan 0.000 0.438 45 A N 0.581 123.439 122.820 0.063 0.000 2.015 45 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 45 A C 1.780 179.335 177.584 -0.048 0.000 1.163 45 A CA 1.575 53.619 52.037 0.012 0.000 0.646 45 A CB -0.355 18.646 19.000 0.003 0.000 0.806 45 A HN 0.583 nan 8.150 nan 0.000 0.448 46 E N -2.165 117.985 120.200 -0.084 0.000 2.307 46 E HA 0.068 4.418 4.350 -0.001 0.000 0.195 46 E C 0.679 176.885 176.600 -0.656 0.000 0.975 46 E CA 0.337 56.505 56.400 -0.388 0.000 0.878 46 E CB 0.106 29.476 29.700 -0.549 0.000 0.845 46 E HN 0.612 nan 8.360 nan 0.000 0.488 47 F N -0.236 119.728 119.950 0.024 0.000 2.728 47 F HA 0.398 4.924 4.527 -0.002 0.000 0.314 47 F C 0.761 176.585 175.800 0.040 0.000 1.094 47 F CA 0.367 58.386 58.000 0.032 0.000 1.217 47 F CB 1.689 40.711 39.000 0.037 0.000 1.056 47 F HN 0.091 nan 8.300 nan 0.000 0.577 48 G N 1.243 110.137 108.800 0.157 0.000 2.612 48 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.686 48 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.686 48 G C 0.128 175.108 174.900 0.133 0.000 1.274 48 G CA -0.176 44.992 45.100 0.113 0.000 0.849 48 G HN 0.212 nan 8.290 nan 0.000 0.595 49 E N -0.597 119.659 120.200 0.095 0.000 2.285 49 E HA 0.025 4.374 4.350 -0.001 0.000 0.194 49 E C 1.520 178.178 176.600 0.096 0.000 0.997 49 E CA 1.811 58.274 56.400 0.105 0.000 0.845 49 E CB 0.056 29.790 29.700 0.056 0.000 0.782 49 E HN 0.422 nan 8.360 nan 0.000 0.491 50 D N 0.094 120.525 120.400 0.052 0.000 2.317 50 D HA -0.006 4.633 4.640 -0.001 0.000 0.211 50 D C 1.493 177.835 176.300 0.071 0.000 0.966 50 D CA 0.568 54.556 54.000 -0.020 0.000 0.876 50 D CB 0.168 40.960 40.800 -0.014 0.000 0.927 50 D HN 0.287 nan 8.370 nan 0.000 0.519 51 R N -0.384 120.232 120.500 0.193 0.000 2.257 51 R HA 0.179 4.518 4.340 -0.001 0.000 0.195 51 R C 0.119 176.598 176.300 0.300 0.000 0.921 51 R CA 0.214 56.457 56.100 0.238 0.000 1.069 51 R CB 1.553 31.967 30.300 0.190 0.000 1.115 51 R HN -0.110 nan 8.270 nan 0.000 0.571 52 V N 3.368 123.456 119.914 0.291 0.000 2.357 52 V HA 0.332 4.452 4.120 -0.001 0.000 0.281 52 V C -0.958 175.286 176.094 0.249 0.000 1.015 52 V CA -0.786 61.622 62.300 0.180 0.000 0.827 52 V CB 0.740 32.633 31.823 0.116 0.000 1.018 52 V HN 0.113 nan 8.190 nan 0.000 0.432 53 F N 0.862 120.864 119.950 0.087 0.000 2.620 53 F HA 0.826 5.352 4.527 -0.002 0.000 0.320 53 F C -0.280 175.572 175.800 0.088 0.000 1.069 53 F CA -1.368 56.669 58.000 0.062 0.000 0.953 53 F CB 1.032 40.043 39.000 0.017 0.000 1.322 53 F HN 0.221 nan 8.300 nan 0.000 0.479 54 D N 0.322 120.841 120.400 0.197 0.000 2.388 54 D HA 0.511 5.150 4.640 -0.001 0.000 0.254 54 D C -0.201 176.206 176.300 0.178 0.000 1.111 54 D CA 0.135 54.198 54.000 0.105 0.000 0.993 54 D CB 1.852 42.705 40.800 0.089 0.000 1.118 54 D HN 0.830 nan 8.370 nan 0.000 0.502 55 T N -2.851 111.771 114.554 0.114 0.000 2.883 55 T HA 0.635 4.984 4.350 -0.001 0.000 0.296 55 T C -2.740 172.008 174.700 0.080 0.000 1.117 55 T CA -1.724 60.452 62.100 0.127 0.000 1.006 55 T CB 1.190 70.140 68.868 0.137 0.000 1.191 55 T HN -0.051 nan 8.240 nan 0.000 0.508 56 P HA 0.236 nan 4.420 nan 0.000 0.271 56 P C -0.557 176.764 177.300 0.035 0.000 1.244 56 P CA -0.695 62.428 63.100 0.039 0.000 0.793 56 P CB 0.360 32.077 31.700 0.029 0.000 0.984 57 L N 1.290 122.523 121.223 0.017 0.000 2.404 57 L HA 0.464 4.803 4.340 -0.001 0.000 0.277 57 L C -0.541 176.326 176.870 -0.005 0.000 1.184 57 L CA 0.055 54.897 54.840 0.002 0.000 1.013 57 L CB -1.067 40.983 42.059 -0.015 0.000 1.318 57 L HN 0.401 nan 8.230 nan 0.000 0.435 58 A N 2.825 125.652 122.820 0.011 0.000 2.562 58 A HA 0.309 4.628 4.320 -0.001 0.000 0.297 58 A C 0.327 177.932 177.584 0.036 0.000 1.100 58 A CA -0.589 51.456 52.037 0.012 0.000 0.914 58 A CB 0.666 19.676 19.000 0.016 0.000 1.490 58 A HN 0.639 nan 8.150 nan 0.000 0.391 59 E N 0.566 120.788 120.200 0.036 0.000 2.118 59 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 59 E C 2.071 178.710 176.600 0.066 0.000 0.992 59 E CA 1.840 58.279 56.400 0.065 0.000 0.804 59 E CB 0.026 29.774 29.700 0.080 0.000 0.741 59 E HN 0.642 nan 8.360 nan 0.000 0.458 60 S N -0.501 115.229 115.700 0.051 0.000 2.348 60 S HA -0.133 4.336 4.470 -0.001 0.000 0.221 60 S C 2.120 176.753 174.600 0.054 0.000 1.033 60 S CA 1.459 59.688 58.200 0.048 0.000 1.010 60 S CB -0.720 62.501 63.200 0.035 0.000 0.891 60 S HN 0.434 nan 8.310 nan 0.000 0.442 61 G N 1.450 110.279 108.800 0.049 0.000 2.442 61 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.219 61 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.219 61 G C 1.405 176.354 174.900 0.081 0.000 1.141 61 G CA 0.955 46.085 45.100 0.050 0.000 0.763 61 G HN 0.571 nan 8.290 nan 0.000 0.554 62 I N 1.209 121.845 120.570 0.110 0.000 2.163 62 I HA -0.134 4.035 4.170 -0.001 0.000 0.243 62 I C 3.101 179.341 176.117 0.205 0.000 1.085 62 I CA 1.085 62.498 61.300 0.190 0.000 1.347 62 I CB -0.542 37.558 38.000 0.167 0.000 1.044 62 I HN 0.261 nan 8.210 nan 0.000 0.408 63 G N 0.512 109.389 108.800 0.128 0.000 2.446 63 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 63 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 63 G C 1.709 176.673 174.900 0.106 0.000 1.168 63 G CA 0.884 46.050 45.100 0.109 0.000 0.771 63 G HN 0.503 nan 8.290 nan 0.000 0.551 64 G N 0.536 109.384 108.800 0.081 0.000 2.422 64 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.218 64 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.218 64 G C 1.743 176.678 174.900 0.059 0.000 1.146 64 G CA 0.905 46.038 45.100 0.055 0.000 0.769 64 G HN 0.360 nan 8.290 nan 0.000 0.547 65 L N 1.166 122.434 121.223 0.076 0.000 2.083 65 L HA 0.105 4.444 4.340 -0.001 0.000 0.209 65 L C 3.139 180.068 176.870 0.099 0.000 1.083 65 L CA 1.905 56.758 54.840 0.022 0.000 0.752 65 L CB -0.553 41.480 42.059 -0.045 0.000 0.899 65 L HN 0.256 nan 8.230 nan 0.000 0.433 66 A N -0.516 122.470 122.820 0.275 0.000 1.873 66 A HA -0.170 4.149 4.320 -0.001 0.000 0.215 66 A C 2.252 179.939 177.584 0.171 0.000 1.186 66 A CA 1.891 54.136 52.037 0.346 0.000 0.616 66 A CB -0.765 18.395 19.000 0.267 0.000 0.823 66 A HN 0.426 nan 8.150 nan 0.000 0.442 67 I N -0.217 120.417 120.570 0.107 0.000 2.127 67 I HA -0.243 3.926 4.170 -0.001 0.000 0.241 67 I C 2.745 178.882 176.117 0.033 0.000 1.075 67 I CA 1.260 62.593 61.300 0.055 0.000 1.334 67 I CB -0.819 37.199 38.000 0.030 0.000 1.040 67 I HN 0.405 nan 8.210 nan 0.000 0.405 68 G N 1.224 110.040 108.800 0.028 0.000 2.480 68 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 68 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 68 G C 1.696 176.625 174.900 0.049 0.000 1.200 68 G CA 0.646 45.752 45.100 0.010 0.000 0.782 68 G HN 0.277 nan 8.290 nan 0.000 0.554 69 L N 0.854 122.118 121.223 0.068 0.000 2.129 69 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 69 L C 3.392 180.413 176.870 0.250 0.000 1.087 69 L CA 1.094 56.022 54.840 0.148 0.000 0.757 69 L CB -0.373 41.724 42.059 0.064 0.000 0.896 69 L HN 0.337 nan 8.230 nan 0.000 0.434 70 A N -0.022 122.891 122.820 0.155 0.000 1.898 70 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 70 A C 2.175 179.784 177.584 0.042 0.000 1.181 70 A CA 1.183 53.278 52.037 0.096 0.000 0.620 70 A CB -0.644 18.382 19.000 0.044 0.000 0.819 70 A HN 0.385 nan 8.150 nan 0.000 0.442 71 L N -0.673 120.568 121.223 0.030 0.000 2.450 71 L HA -0.130 4.209 4.340 -0.001 0.000 0.224 71 L C 1.597 178.514 176.870 0.079 0.000 1.149 71 L CA 0.649 55.500 54.840 0.017 0.000 0.816 71 L CB -0.214 41.788 42.059 -0.095 0.000 0.932 71 L HN 0.370 nan 8.230 nan 0.000 0.449 72 Q N -0.282 119.578 119.800 0.101 0.000 2.189 72 Q HA 0.202 4.541 4.340 -0.001 0.000 0.221 72 Q C 1.242 177.215 176.000 -0.044 0.000 0.848 72 Q CA 0.555 56.415 55.803 0.095 0.000 1.007 72 Q CB 0.981 29.842 28.738 0.204 0.000 1.116 72 Q HN 0.461 nan 8.270 nan 0.000 0.481 73 G N 0.473 109.237 108.800 -0.059 0.000 2.179 73 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.260 73 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.260 73 G C -0.047 174.700 174.900 -0.255 0.000 0.977 73 G CA -0.082 44.911 45.100 -0.178 0.000 0.641 73 G HN 0.291 nan 8.290 nan 0.000 0.533 74 F N -0.205 119.760 119.950 0.024 0.000 2.370 74 F HA 0.660 5.186 4.527 -0.002 0.000 0.319 74 F C 1.260 177.088 175.800 0.045 0.000 1.129 74 F CA -0.671 57.356 58.000 0.046 0.000 1.109 74 F CB 0.964 40.007 39.000 0.072 0.000 1.262 74 F HN -0.034 nan 8.300 nan 0.000 0.534 75 R N 2.602 123.261 120.500 0.266 0.000 2.575 75 R HA 0.368 4.707 4.340 -0.001 0.000 0.281 75 R C -2.803 173.584 176.300 0.145 0.000 1.272 75 R CA -1.879 54.310 56.100 0.149 0.000 1.417 75 R CB 0.219 30.572 30.300 0.089 0.000 1.121 75 R HN 0.199 nan 8.270 nan 0.000 0.583 76 P HA -0.003 nan 4.420 nan 0.000 0.271 76 P C -0.800 176.461 177.300 -0.065 0.000 1.220 76 P CA -0.081 63.103 63.100 0.140 0.000 0.768 76 P CB 1.226 33.085 31.700 0.264 0.000 0.848 77 V N 5.821 125.602 119.914 -0.222 0.000 2.271 77 V HA 0.233 4.352 4.120 -0.001 0.000 0.259 77 V C -1.852 173.926 176.094 -0.526 0.000 1.030 77 V CA -1.649 60.478 62.300 -0.288 0.000 0.957 77 V CB 0.670 32.358 31.823 -0.227 0.000 1.186 77 V HN 0.547 nan 8.190 nan 0.000 0.471 78 P HA 0.305 nan 4.420 nan 0.000 0.274 78 P C -0.583 176.470 177.300 -0.412 0.000 1.256 78 P CA -0.177 62.390 63.100 -0.887 0.000 0.795 78 P CB 1.805 33.042 31.700 -0.772 0.000 1.038 79 E N 0.561 120.575 120.200 -0.310 0.000 2.248 79 E HA 0.436 4.785 4.350 -0.001 0.000 0.267 79 E C -1.124 175.450 176.600 -0.045 0.000 0.877 79 E CA -0.772 55.543 56.400 -0.141 0.000 0.759 79 E CB 1.135 30.763 29.700 -0.119 0.000 1.182 79 E HN 0.205 nan 8.360 nan 0.000 0.418 80 I N 4.617 125.198 120.570 0.018 0.000 2.355 80 I HA 0.069 4.238 4.170 -0.001 0.000 0.288 80 I C 1.343 177.515 176.117 0.092 0.000 0.999 80 I CA 0.019 61.381 61.300 0.104 0.000 1.163 80 I CB 1.170 39.264 38.000 0.157 0.000 1.316 80 I HN 0.880 nan 8.210 nan 0.000 0.454 81 Q N 4.489 124.383 119.800 0.156 0.000 2.156 81 Q HA -0.134 4.205 4.340 -0.001 0.000 0.211 81 Q C -0.628 175.202 176.000 -0.283 0.000 0.995 81 Q CA 2.034 57.878 55.803 0.068 0.000 0.877 81 Q CB 0.270 29.204 28.738 0.327 0.000 0.920 81 Q HN 0.526 nan 8.270 nan 0.000 0.416 82 F N -2.636 117.236 119.950 -0.129 0.000 2.596 82 F HA 0.177 4.703 4.527 -0.002 0.000 0.311 82 F C -0.235 175.296 175.800 -0.447 0.000 1.116 82 F CA -0.954 56.777 58.000 -0.447 0.000 0.957 82 F CB 1.097 39.465 39.000 -1.054 0.000 1.250 82 F HN -0.148 nan 8.300 nan 0.000 0.444 83 F N 1.801 121.608 119.950 -0.237 0.000 2.408 83 F HA 0.014 4.540 4.527 -0.001 0.000 0.300 83 F C 2.006 177.592 175.800 -0.358 0.000 1.090 83 F CA 1.571 59.423 58.000 -0.246 0.000 1.427 83 F CB -0.540 38.340 39.000 -0.199 0.000 1.070 83 F HN 0.583 nan 8.300 nan 0.000 0.549 84 G N -1.051 107.468 108.800 -0.468 0.000 2.498 84 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 84 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 84 G C 1.018 175.683 174.900 -0.392 0.000 1.119 84 G CA 0.302 45.091 45.100 -0.519 0.000 0.766 84 G HN 0.297 nan 8.290 nan 0.000 0.552 85 F N 0.043 119.855 119.950 -0.229 0.000 2.664 85 F HA 0.309 4.836 4.527 -0.001 0.000 0.301 85 F C 1.860 177.524 175.800 -0.226 0.000 1.126 85 F CA -1.468 56.437 58.000 -0.158 0.000 1.373 85 F CB -0.287 38.689 39.000 -0.040 0.000 1.042 85 F HN 0.020 nan 8.300 nan 0.000 0.535 86 V N -0.426 119.257 119.914 -0.386 0.000 2.970 86 V HA -0.257 3.862 4.120 -0.001 0.000 0.260 86 V C 1.993 177.957 176.094 -0.217 0.000 1.100 86 V CA 1.651 63.700 62.300 -0.418 0.000 1.122 86 V CB -0.554 30.656 31.823 -1.022 0.000 0.721 86 V HN 0.278 nan 8.190 nan 0.000 0.483 87 Y N 0.614 120.853 120.300 -0.101 0.000 2.333 87 Y HA -0.117 4.432 4.550 -0.002 0.000 0.290 87 Y C 2.407 178.293 175.900 -0.023 0.000 1.144 87 Y CA 1.437 59.501 58.100 -0.061 0.000 1.228 87 Y CB -0.585 37.849 38.460 -0.043 0.000 0.985 87 Y HN 0.357 nan 8.280 nan 0.000 0.542 88 E N -0.834 119.452 120.200 0.143 0.000 2.285 88 E HA -0.040 4.310 4.350 -0.001 0.000 0.194 88 E C 1.395 178.033 176.600 0.064 0.000 0.997 88 E CA 0.526 56.978 56.400 0.087 0.000 0.845 88 E CB 0.058 29.797 29.700 0.064 0.000 0.782 88 E HN 0.196 nan 8.360 nan 0.000 0.491 89 V N 0.567 120.516 119.914 0.058 0.000 3.085 89 V HA 0.099 4.218 4.120 -0.001 0.000 0.345 89 V C 0.828 176.948 176.094 0.043 0.000 1.397 89 V CA 0.026 62.356 62.300 0.050 0.000 1.165 89 V CB -0.007 31.850 31.823 0.058 0.000 1.153 89 V HN 0.188 nan 8.190 nan 0.000 0.495 90 M N 0.103 119.730 119.600 0.046 0.000 2.213 90 M HA -0.085 4.394 4.480 -0.001 0.000 0.263 90 M C 1.690 178.013 176.300 0.039 0.000 1.062 90 M CA 1.834 57.159 55.300 0.042 0.000 1.105 90 M CB -0.819 31.822 32.600 0.067 0.000 1.385 90 M HN 0.553 nan 8.290 nan 0.000 0.417 91 D N -0.468 119.954 120.400 0.037 0.000 2.162 91 D HA -0.046 4.593 4.640 -0.001 0.000 0.203 91 D C 1.844 178.163 176.300 0.033 0.000 0.967 91 D CA 1.026 55.044 54.000 0.031 0.000 0.840 91 D CB 0.345 41.161 40.800 0.027 0.000 0.972 91 D HN 0.135 nan 8.370 nan 0.000 0.482 92 S N -0.618 115.105 115.700 0.038 0.000 2.383 92 S HA -0.052 4.417 4.470 -0.001 0.000 0.227 92 S C 1.955 176.581 174.600 0.044 0.000 1.026 92 S CA 0.586 58.810 58.200 0.041 0.000 0.981 92 S CB -0.071 63.159 63.200 0.050 0.000 0.818 92 S HN 0.316 nan 8.310 nan 0.000 0.472 93 I N 0.275 120.873 120.570 0.046 0.000 2.188 93 I HA -0.128 4.041 4.170 -0.001 0.000 0.237 93 I C 2.042 178.183 176.117 0.039 0.000 1.073 93 I CA 0.887 62.216 61.300 0.049 0.000 1.359 93 I CB -0.289 37.748 38.000 0.062 0.000 1.083 93 I HN 0.324 nan 8.210 nan 0.000 0.412 94 C N 0.500 119.820 119.300 0.034 0.000 2.512 94 C HA 0.153 4.612 4.460 -0.001 0.000 0.276 94 C C 2.545 177.545 174.990 0.016 0.000 1.368 94 C CA 0.521 59.553 59.018 0.023 0.000 1.755 94 C CB -1.128 26.625 27.740 0.022 0.000 2.008 94 C HN 0.666 nan 8.230 nan 0.000 0.511 95 G N -0.934 107.879 108.800 0.021 0.000 2.887 95 G HA2 0.103 4.062 3.960 -0.001 0.000 0.211 95 G HA3 0.103 4.062 3.960 -0.001 0.000 0.211 95 G C 1.520 176.436 174.900 0.026 0.000 1.152 95 G CA 0.415 45.527 45.100 0.020 0.000 0.769 95 G HN 0.412 nan 8.290 nan 0.000 0.541 96 Q N -0.338 119.479 119.800 0.030 0.000 2.341 96 Q HA 0.187 4.526 4.340 -0.001 0.000 0.173 96 Q C 2.597 178.621 176.000 0.041 0.000 0.659 96 Q CA 0.554 56.377 55.803 0.033 0.000 0.776 96 Q CB -0.991 27.764 28.738 0.029 0.000 1.108 96 Q HN 0.484 nan 8.270 nan 0.000 0.538 97 M N 0.386 120.011 119.600 0.042 0.000 2.106 97 M HA 0.006 4.485 4.480 -0.001 0.000 0.259 97 M C 1.969 178.303 176.300 0.056 0.000 1.068 97 M CA 2.356 57.685 55.300 0.050 0.000 1.100 97 M CB -0.692 31.938 32.600 0.050 0.000 1.351 97 M HN 0.093 nan 8.290 nan 0.000 0.404 98 A N 1.050 123.896 122.820 0.044 0.000 2.125 98 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 98 A C 2.069 179.676 177.584 0.038 0.000 1.156 98 A CA 1.442 53.500 52.037 0.035 0.000 0.671 98 A CB -0.604 18.406 19.000 0.016 0.000 0.794 98 A HN 0.721 nan 8.150 nan 0.000 0.459 99 R N -0.898 119.633 120.500 0.052 0.000 2.437 99 R HA 0.283 4.622 4.340 -0.001 0.000 0.257 99 R C 1.002 177.394 176.300 0.153 0.000 0.927 99 R CA -0.229 55.921 56.100 0.083 0.000 1.078 99 R CB 0.124 30.460 30.300 0.059 0.000 1.161 99 R HN 0.344 nan 8.270 nan 0.000 0.529 100 I N 1.425 122.069 120.570 0.124 0.000 2.226 100 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 100 I C 2.526 178.753 176.117 0.183 0.000 1.100 100 I CA 1.504 62.886 61.300 0.136 0.000 1.374 100 I CB -0.726 37.335 38.000 0.102 0.000 1.057 100 I HN 0.202 nan 8.210 nan 0.000 0.413 101 R N 0.107 120.722 120.500 0.192 0.000 2.081 101 R HA -0.246 4.093 4.340 -0.001 0.000 0.235 101 R C 2.602 179.011 176.300 0.182 0.000 1.131 101 R CA 1.696 57.911 56.100 0.190 0.000 0.960 101 R CB -0.468 29.933 30.300 0.167 0.000 0.856 101 R HN 0.339 nan 8.270 nan 0.000 0.436 102 Y N 0.953 121.292 120.300 0.064 0.000 2.184 102 Y HA -0.143 4.406 4.550 -0.002 0.000 0.290 102 Y C 2.411 178.342 175.900 0.051 0.000 1.129 102 Y CA 1.800 59.929 58.100 0.048 0.000 1.144 102 Y CB -0.299 38.184 38.460 0.038 0.000 0.995 102 Y HN -0.050 nan 8.280 nan 0.000 0.513 103 R N -0.059 120.606 120.500 0.275 0.000 2.127 103 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 103 R C 1.357 177.684 176.300 0.045 0.000 1.134 103 R CA 1.893 58.080 56.100 0.146 0.000 0.975 103 R CB -0.478 29.931 30.300 0.181 0.000 0.865 103 R HN 0.540 nan 8.270 nan 0.000 0.447 104 T N -3.858 110.747 114.554 0.085 0.000 3.134 104 T HA 0.235 4.584 4.350 -0.001 0.000 0.260 104 T C 0.921 175.643 174.700 0.037 0.000 1.027 104 T CA 0.242 62.403 62.100 0.102 0.000 0.913 104 T CB 0.811 69.830 68.868 0.252 0.000 1.046 104 T HN 0.342 nan 8.240 nan 0.000 0.553 105 G N 0.870 109.655 108.800 -0.026 0.000 2.321 105 G HA2 0.075 4.034 3.960 -0.001 0.000 0.287 105 G HA3 0.075 4.034 3.960 -0.001 0.000 0.287 105 G C 1.149 176.043 174.900 -0.009 0.000 1.018 105 G CA 0.476 45.546 45.100 -0.050 0.000 0.855 105 G HN 1.822 nan 8.290 nan 0.000 0.507 106 G N -0.958 107.862 108.800 0.034 0.000 2.195 106 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.246 106 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.246 106 G C 1.188 176.101 174.900 0.020 0.000 0.984 106 G CA 1.296 46.418 45.100 0.037 0.000 0.633 106 G HN 1.514 nan 8.290 nan 0.000 0.525 107 R N -0.143 120.347 120.500 -0.016 0.000 2.120 107 R HA 0.175 4.514 4.340 -0.001 0.000 0.234 107 R C 0.460 176.580 176.300 -0.299 0.000 1.123 107 R CA 1.372 57.370 56.100 -0.169 0.000 0.975 107 R CB -0.285 29.893 30.300 -0.204 0.000 0.866 107 R HN 0.505 nan 8.270 nan 0.000 0.446 108 Y N -1.619 118.731 120.300 0.083 0.000 2.609 108 Y HA 0.399 4.949 4.550 -0.001 0.000 0.342 108 Y C -0.377 175.619 175.900 0.160 0.000 1.058 108 Y CA -0.850 57.300 58.100 0.083 0.000 1.055 108 Y CB 1.818 40.298 38.460 0.033 0.000 1.292 108 Y HN 0.262 nan 8.280 nan 0.000 0.476 109 H N -1.467 117.735 119.070 0.219 0.000 2.981 109 H HA 0.703 5.259 4.556 -0.001 0.000 0.327 109 H C -1.758 173.639 175.328 0.115 0.000 1.342 109 H CA -1.303 54.825 56.048 0.133 0.000 1.123 109 H CB 1.214 31.028 29.762 0.087 0.000 1.851 109 H HN 0.381 nan 8.280 nan 0.000 0.531 110 M N 2.436 122.130 119.600 0.156 0.000 2.016 110 M HA 0.239 4.719 4.480 -0.001 0.000 0.315 110 M C -2.734 173.644 176.300 0.131 0.000 0.930 110 M CA -1.875 53.470 55.300 0.075 0.000 0.899 110 M CB 1.505 34.150 32.600 0.075 0.000 1.401 110 M HN 0.530 nan 8.290 nan 0.000 0.386 111 P HA 0.318 nan 4.420 nan 0.000 0.220 111 P C -0.511 176.832 177.300 0.072 0.000 1.806 111 P CA 0.143 63.325 63.100 0.137 0.000 0.976 111 P CB -0.273 31.532 31.700 0.175 0.000 1.952 112 I N 0.616 121.220 120.570 0.056 0.000 2.412 112 I HA 0.315 4.484 4.170 -0.001 0.000 0.296 112 I C 0.375 176.489 176.117 -0.006 0.000 0.987 112 I CA -0.367 60.949 61.300 0.026 0.000 1.180 112 I CB 1.934 39.956 38.000 0.036 0.000 1.340 112 I HN -0.096 nan 8.210 nan 0.000 0.455 113 T N 6.881 121.405 114.554 -0.050 0.000 2.815 113 T HA 0.535 4.884 4.350 -0.001 0.000 0.289 113 T C -0.173 174.471 174.700 -0.092 0.000 1.000 113 T CA -0.310 61.748 62.100 -0.070 0.000 0.958 113 T CB 0.667 69.463 68.868 -0.120 0.000 0.944 113 T HN 0.260 nan 8.240 nan 0.000 0.442 114 I N 3.930 124.469 120.570 -0.052 0.000 2.304 114 I HA 0.382 4.551 4.170 -0.001 0.000 0.291 114 I C 0.665 176.761 176.117 -0.035 0.000 1.018 114 I CA -0.655 60.611 61.300 -0.057 0.000 1.260 114 I CB 0.901 38.894 38.000 -0.012 0.000 1.390 114 I HN 0.292 nan 8.210 nan 0.000 0.475 115 R N 3.948 124.419 120.500 -0.049 0.000 2.404 115 R HA 0.650 4.989 4.340 -0.001 0.000 0.291 115 R C -0.495 175.795 176.300 -0.016 0.000 1.025 115 R CA -0.391 55.719 56.100 0.016 0.000 0.991 115 R CB 1.779 32.078 30.300 -0.001 0.000 1.053 115 R HN 0.570 nan 8.270 nan 0.000 0.479 116 S N 2.765 118.442 115.700 -0.038 0.000 2.563 116 S HA 0.375 4.844 4.470 -0.001 0.000 0.279 116 S C -2.842 171.709 174.600 -0.080 0.000 1.155 116 S CA -1.214 56.948 58.200 -0.062 0.000 0.928 116 S CB 1.719 64.898 63.200 -0.035 0.000 1.107 116 S HN 0.381 nan 8.310 nan 0.000 0.462 117 P HA 0.623 nan 4.420 nan 0.000 0.284 117 P C -1.030 176.286 177.300 0.026 0.000 1.258 117 P CA -0.344 62.683 63.100 -0.123 0.000 0.824 117 P CB 0.701 32.254 31.700 -0.245 0.000 1.038 118 F N -1.968 117.793 119.950 -0.316 0.000 3.090 118 F HA 0.799 5.325 4.527 -0.002 0.000 0.324 118 F C -0.544 174.940 175.800 -0.526 0.000 1.189 118 F CA -0.621 57.218 58.000 -0.269 0.000 0.907 118 F CB 0.435 39.318 39.000 -0.195 0.000 1.445 118 F HN 0.782 nan 8.300 nan 0.000 0.500 119 G N -0.314 107.955 108.800 -0.885 0.000 2.697 119 G HA2 0.497 4.456 3.960 -0.001 0.000 0.686 119 G HA3 0.497 4.456 3.960 -0.001 0.000 0.686 119 G C -0.662 173.962 174.900 -0.459 0.000 1.179 119 G CA -0.323 43.971 45.100 -1.342 0.000 0.765 119 G HN 1.865 nan 8.290 nan 0.000 0.649 120 G N -1.283 107.512 108.800 -0.009 0.000 2.601 120 G HA2 0.890 4.849 3.960 -0.001 0.000 0.317 120 G HA3 0.890 4.849 3.960 -0.001 0.000 0.317 120 G C 1.129 176.181 174.900 0.253 0.000 1.246 120 G CA 0.746 45.989 45.100 0.238 0.000 1.012 120 G HN 2.519 nan 8.290 nan 0.000 0.494 121 G N -2.558 106.393 108.800 0.252 0.000 2.184 121 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.206 121 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.206 121 G C 0.608 175.627 174.900 0.199 0.000 0.995 121 G CA 0.766 45.995 45.100 0.215 0.000 0.651 121 G HN 2.036 nan 8.290 nan 0.000 0.511 122 V N -3.706 116.335 119.914 0.212 0.000 3.078 122 V HA 0.529 4.648 4.120 -0.001 0.000 0.344 122 V C 0.893 177.139 176.094 0.253 0.000 1.409 122 V CA 0.386 62.800 62.300 0.190 0.000 1.146 122 V CB -0.724 31.192 31.823 0.156 0.000 1.126 122 V HN 0.673 nan 8.190 nan 0.000 0.513 123 H N 1.594 120.712 119.070 0.081 0.000 2.626 123 H HA -0.144 4.411 4.556 -0.001 0.000 0.317 123 H C 0.932 176.268 175.328 0.014 0.000 1.140 123 H CA 1.026 57.109 56.048 0.059 0.000 1.134 123 H CB -1.899 27.894 29.762 0.051 0.000 1.486 123 H HN 0.984 nan 8.280 nan 0.000 0.417 124 T N -1.186 113.396 114.554 0.047 0.000 2.828 124 T HA 0.472 4.821 4.350 -0.001 0.000 0.290 124 T C -1.505 173.064 174.700 -0.217 0.000 1.019 124 T CA -1.189 60.842 62.100 -0.114 0.000 1.031 124 T CB 2.176 70.958 68.868 -0.143 0.000 1.001 124 T HN 0.174 nan 8.240 nan 0.000 0.531 125 P HA 0.227 nan 4.420 nan 0.000 0.289 125 P C -0.143 177.004 177.300 -0.254 0.000 1.299 125 P CA -0.661 62.253 63.100 -0.310 0.000 0.766 125 P CB 0.405 31.906 31.700 -0.332 0.000 1.226 126 E N 0.012 120.150 120.200 -0.103 0.000 2.568 126 E HA -0.082 4.267 4.350 -0.001 0.000 0.262 126 E C 0.152 176.812 176.600 0.101 0.000 0.961 126 E CA 0.120 56.497 56.400 -0.039 0.000 0.945 126 E CB -0.331 29.346 29.700 -0.038 0.000 0.924 126 E HN 0.370 nan 8.360 nan 0.000 0.467 127 L N 3.230 124.450 121.223 -0.005 0.000 3.843 127 L HA -0.305 4.035 4.340 -0.001 0.000 0.411 127 L C 0.023 176.783 176.870 -0.183 0.000 1.205 127 L CA 0.451 55.267 54.840 -0.039 0.000 0.945 127 L CB -1.434 40.667 42.059 0.071 0.000 1.929 127 L HN 0.727 nan 8.230 nan 0.000 0.934 128 H N -2.903 115.936 119.070 -0.385 0.000 2.545 128 H HA 0.201 4.756 4.556 -0.001 0.000 0.283 128 H C 1.775 176.949 175.328 -0.257 0.000 0.997 128 H CA 1.114 56.888 56.048 -0.456 0.000 1.269 128 H CB 0.447 29.837 29.762 -0.619 0.000 1.451 128 H HN 0.213 nan 8.280 nan 0.000 0.508 129 S N 0.518 116.017 115.700 -0.336 0.000 2.556 129 S HA 0.053 4.522 4.470 -0.001 0.000 0.216 129 S C -0.306 173.972 174.600 -0.536 0.000 0.970 129 S CA -0.165 57.746 58.200 -0.482 0.000 0.912 129 S CB -0.013 62.785 63.200 -0.670 0.000 0.790 129 S HN 0.326 nan 8.310 nan 0.000 0.504 130 D N 2.421 122.562 120.400 -0.431 0.000 2.488 130 D HA 0.104 4.743 4.640 -0.001 0.000 0.238 130 D C -0.223 176.146 176.300 0.114 0.000 1.138 130 D CA 0.676 54.600 54.000 -0.127 0.000 0.873 130 D CB 0.456 41.213 40.800 -0.072 0.000 1.183 130 D HN -0.053 nan 8.370 nan 0.000 0.458 131 S N 1.838 117.687 115.700 0.248 0.000 2.399 131 S HA 0.249 4.718 4.470 -0.001 0.000 0.301 131 S C 0.625 175.318 174.600 0.156 0.000 1.093 131 S CA -0.548 57.807 58.200 0.259 0.000 1.077 131 S CB 0.110 63.514 63.200 0.341 0.000 0.980 131 S HN 0.322 nan 8.310 nan 0.000 0.494 132 L N 3.129 124.428 121.223 0.126 0.000 3.168 132 L HA 0.211 4.550 4.340 -0.001 0.000 0.277 132 L C 2.051 179.030 176.870 0.182 0.000 1.245 132 L CA -0.211 54.693 54.840 0.106 0.000 1.035 132 L CB 0.029 42.022 42.059 -0.109 0.000 1.399 132 L HN 0.539 nan 8.230 nan 0.000 0.580 133 E N 0.911 121.153 120.200 0.070 0.000 2.204 133 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 133 E C 1.808 178.420 176.600 0.021 0.000 0.990 133 E CA 1.473 57.865 56.400 -0.014 0.000 0.821 133 E CB -0.269 29.334 29.700 -0.161 0.000 0.750 133 E HN 0.398 nan 8.360 nan 0.000 0.477 134 G N 1.950 110.780 108.800 0.050 0.000 2.450 134 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.220 134 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.220 134 G C 1.809 176.733 174.900 0.040 0.000 1.130 134 G CA 1.116 46.241 45.100 0.043 0.000 0.760 134 G HN 0.240 nan 8.290 nan 0.000 0.557 135 L N 0.635 121.892 121.223 0.058 0.000 2.005 135 L HA -0.081 4.258 4.340 -0.001 0.000 0.207 135 L C 3.067 179.963 176.870 0.043 0.000 1.072 135 L CA 1.353 56.223 54.840 0.051 0.000 0.744 135 L CB -0.855 41.233 42.059 0.049 0.000 0.895 135 L HN 0.238 nan 8.230 nan 0.000 0.433 136 V N -2.619 117.334 119.914 0.065 0.000 2.809 136 V HA -0.010 4.109 4.120 -0.001 0.000 0.256 136 V C 2.521 178.621 176.094 0.009 0.000 1.080 136 V CA 1.177 63.508 62.300 0.052 0.000 1.102 136 V CB -1.156 30.726 31.823 0.099 0.000 0.705 136 V HN 0.321 nan 8.190 nan 0.000 0.475 137 A N -0.089 122.726 122.820 -0.008 0.000 2.125 137 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 137 A C 2.141 179.711 177.584 -0.024 0.000 1.156 137 A CA 1.563 53.579 52.037 -0.035 0.000 0.671 137 A CB -0.486 18.482 19.000 -0.054 0.000 0.794 137 A HN 0.679 nan 8.150 nan 0.000 0.459 138 Q N -1.267 118.528 119.800 -0.010 0.000 2.360 138 Q HA 0.047 4.387 4.340 -0.001 0.000 0.202 138 Q C 0.149 176.141 176.000 -0.014 0.000 0.915 138 Q CA 0.017 55.814 55.803 -0.010 0.000 0.943 138 Q CB 0.281 29.019 28.738 -0.001 0.000 1.064 138 Q HN 0.601 nan 8.270 nan 0.000 0.511 139 Q N 1.754 121.546 119.800 -0.013 0.000 2.372 139 Q HA 0.264 4.603 4.340 -0.001 0.000 0.259 139 Q C -2.589 173.392 176.000 -0.032 0.000 0.993 139 Q CA -2.401 53.390 55.803 -0.020 0.000 0.854 139 Q CB 1.207 29.942 28.738 -0.007 0.000 1.231 139 Q HN -0.142 nan 8.270 nan 0.000 0.462 140 P HA 0.190 nan 4.420 nan 0.000 0.265 140 P C 0.249 177.516 177.300 -0.055 0.000 1.193 140 P CA 1.010 64.073 63.100 -0.062 0.000 0.765 140 P CB 0.860 32.498 31.700 -0.103 0.000 0.823 141 G N 1.157 109.940 108.800 -0.030 0.000 2.184 141 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.206 141 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.206 141 G C -0.267 174.639 174.900 0.009 0.000 0.995 141 G CA -0.445 44.653 45.100 -0.005 0.000 0.651 141 G HN 0.442 nan 8.290 nan 0.000 0.511 142 L N -0.542 120.681 121.223 -0.001 0.000 2.309 142 L HA 0.798 5.137 4.340 -0.001 0.000 0.261 142 L C -0.127 176.738 176.870 -0.008 0.000 1.021 142 L CA -1.170 53.671 54.840 0.002 0.000 0.823 142 L CB 2.207 44.267 42.059 0.003 0.000 1.366 142 L HN -0.026 nan 8.230 nan 0.000 0.423 143 K N 0.866 121.260 120.400 -0.010 0.000 2.443 143 K HA 0.635 4.954 4.320 -0.001 0.000 0.252 143 K C -1.639 174.939 176.600 -0.037 0.000 0.933 143 K CA -0.675 55.599 56.287 -0.022 0.000 0.792 143 K CB 2.928 35.423 32.500 -0.008 0.000 1.185 143 K HN 0.193 nan 8.250 nan 0.000 0.425 144 V N 2.982 122.855 119.914 -0.068 0.000 2.378 144 V HA 0.348 4.467 4.120 -0.001 0.000 0.288 144 V C -0.409 175.605 176.094 -0.134 0.000 1.016 144 V CA -0.936 61.296 62.300 -0.113 0.000 0.840 144 V CB 1.538 33.274 31.823 -0.146 0.000 0.994 144 V HN 0.456 nan 8.190 nan 0.000 0.431 145 V N 6.493 126.325 119.914 -0.136 0.000 2.459 145 V HA 0.560 4.679 4.120 -0.001 0.000 0.295 145 V C -0.245 175.651 176.094 -0.330 0.000 1.029 145 V CA -0.380 61.824 62.300 -0.159 0.000 0.874 145 V CB 1.902 33.715 31.823 -0.016 0.000 0.985 145 V HN 0.744 nan 8.190 nan 0.000 0.438 146 I N 7.064 127.484 120.570 -0.249 0.000 2.542 146 I HA 0.353 4.522 4.170 -0.001 0.000 0.278 146 I C -2.528 173.527 176.117 -0.103 0.000 1.069 146 I CA -1.475 59.704 61.300 -0.200 0.000 1.100 146 I CB 2.243 40.244 38.000 0.001 0.000 1.204 146 I HN 0.453 nan 8.210 nan 0.000 0.470 147 P HA 0.247 nan 4.420 nan 0.000 0.279 147 P C 0.199 177.512 177.300 0.021 0.000 1.252 147 P CA -0.364 62.708 63.100 -0.047 0.000 0.811 147 P CB 1.902 33.572 31.700 -0.050 0.000 1.035 148 S N -1.241 114.509 115.700 0.084 0.000 2.666 148 S HA 0.189 4.658 4.470 -0.001 0.000 0.239 148 S C 0.494 175.236 174.600 0.237 0.000 1.031 148 S CA 0.021 58.284 58.200 0.105 0.000 1.015 148 S CB -0.528 62.716 63.200 0.073 0.000 0.981 148 S HN 0.691 nan 8.310 nan 0.000 0.547 149 T N -1.699 113.002 114.554 0.245 0.000 2.903 149 T HA 0.619 4.968 4.350 -0.001 0.000 0.299 149 T C -2.824 171.994 174.700 0.197 0.000 1.093 149 T CA -1.695 60.606 62.100 0.335 0.000 1.002 149 T CB 1.680 70.749 68.868 0.334 0.000 1.127 149 T HN -0.281 nan 8.240 nan 0.000 0.488 150 P HA -0.092 nan 4.420 nan 0.000 0.215 150 P C 1.067 178.459 177.300 0.154 0.000 1.153 150 P CA 0.852 63.986 63.100 0.058 0.000 0.853 150 P CB -0.153 31.524 31.700 -0.039 0.000 0.788 151 Y N 0.941 121.318 120.300 0.127 0.000 2.128 151 Y HA -0.244 4.305 4.550 -0.001 0.000 0.284 151 Y C 1.859 177.902 175.900 0.238 0.000 1.154 151 Y CA 1.842 60.063 58.100 0.202 0.000 1.149 151 Y CB -0.809 37.736 38.460 0.141 0.000 0.976 151 Y HN -0.093 nan 8.280 nan 0.000 0.505 152 D N -0.018 120.539 120.400 0.261 0.000 2.117 152 D HA -0.148 4.491 4.640 -0.001 0.000 0.198 152 D C 2.297 178.661 176.300 0.106 0.000 0.982 152 D CA 1.323 55.428 54.000 0.175 0.000 0.828 152 D CB -0.621 40.299 40.800 0.200 0.000 0.967 152 D HN 0.486 nan 8.370 nan 0.000 0.464 153 A N 1.414 124.314 122.820 0.133 0.000 1.851 153 A HA -0.258 4.061 4.320 -0.001 0.000 0.216 153 A C 2.113 179.775 177.584 0.130 0.000 1.195 153 A CA 2.191 54.356 52.037 0.214 0.000 0.622 153 A CB -0.613 18.503 19.000 0.195 0.000 0.831 153 A HN 0.212 nan 8.150 nan 0.000 0.444 154 K N -0.815 119.563 120.400 -0.036 0.000 2.009 154 K HA -0.124 4.195 4.320 -0.001 0.000 0.210 154 K C 2.032 178.384 176.600 -0.413 0.000 1.049 154 K CA 1.707 57.857 56.287 -0.228 0.000 0.929 154 K CB -0.658 31.680 32.500 -0.271 0.000 0.714 154 K HN 0.370 nan 8.250 nan 0.000 0.440 155 G N 1.038 109.535 108.800 -0.504 0.000 2.432 155 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.219 155 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.219 155 G C 1.479 176.265 174.900 -0.189 0.000 1.135 155 G CA 0.696 45.503 45.100 -0.488 0.000 0.767 155 G HN 0.242 nan 8.290 nan 0.000 0.550 156 L N -0.538 120.657 121.223 -0.047 0.000 2.179 156 L HA 0.107 4.446 4.340 -0.001 0.000 0.208 156 L C 2.576 179.460 176.870 0.023 0.000 1.096 156 L CA 0.083 54.967 54.840 0.074 0.000 0.779 156 L CB -0.224 41.972 42.059 0.227 0.000 0.922 156 L HN 0.187 nan 8.230 nan 0.000 0.443 157 L N 0.129 121.264 121.223 -0.146 0.000 2.072 157 L HA -0.116 4.223 4.340 -0.001 0.000 0.205 157 L C 2.254 178.914 176.870 -0.349 0.000 1.079 157 L CA 1.655 56.166 54.840 -0.549 0.000 0.752 157 L CB -0.329 41.243 42.059 -0.811 0.000 0.906 157 L HN 0.084 nan 8.230 nan 0.000 0.436 158 I N -1.247 119.154 120.570 -0.282 0.000 2.226 158 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 158 I C 2.373 178.395 176.117 -0.159 0.000 1.100 158 I CA 1.304 62.467 61.300 -0.229 0.000 1.374 158 I CB -0.415 37.431 38.000 -0.256 0.000 1.057 158 I HN 0.198 nan 8.210 nan 0.000 0.413 159 S N 0.757 116.380 115.700 -0.128 0.000 2.348 159 S HA -0.193 4.276 4.470 -0.001 0.000 0.221 159 S C 2.282 176.844 174.600 -0.063 0.000 1.033 159 S CA 1.333 59.491 58.200 -0.069 0.000 1.010 159 S CB -0.515 62.667 63.200 -0.031 0.000 0.891 159 S HN 0.537 nan 8.310 nan 0.000 0.442 160 A N 2.019 124.797 122.820 -0.070 0.000 1.863 160 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 160 A C 2.071 179.604 177.584 -0.086 0.000 1.233 160 A CA 2.002 54.003 52.037 -0.060 0.000 0.655 160 A CB -1.209 17.735 19.000 -0.094 0.000 0.839 160 A HN 0.485 nan 8.150 nan 0.000 0.454 161 I N -0.955 119.527 120.570 -0.146 0.000 2.185 161 I HA -0.336 3.833 4.170 -0.001 0.000 0.246 161 I C 2.756 178.834 176.117 -0.065 0.000 1.088 161 I CA 1.890 63.118 61.300 -0.120 0.000 1.347 161 I CB -0.396 37.507 38.000 -0.160 0.000 1.041 161 I HN 0.339 nan 8.210 nan 0.000 0.415 162 R N 0.196 120.659 120.500 -0.062 0.000 2.148 162 R HA -0.055 4.285 4.340 -0.001 0.000 0.223 162 R C 0.919 177.212 176.300 -0.011 0.000 1.088 162 R CA 0.219 56.299 56.100 -0.033 0.000 0.985 162 R CB -0.333 29.944 30.300 -0.039 0.000 0.880 162 R HN 0.365 nan 8.270 nan 0.000 0.451 163 D N 0.933 121.325 120.400 -0.012 0.000 2.449 163 D HA -0.079 4.560 4.640 -0.001 0.000 0.236 163 D C 0.095 176.412 176.300 0.028 0.000 1.149 163 D CA 0.512 54.513 54.000 0.002 0.000 0.878 163 D CB 0.588 41.390 40.800 0.004 0.000 1.198 163 D HN 0.049 nan 8.370 nan 0.000 0.446 164 N N 2.346 121.063 118.700 0.028 0.000 2.268 164 N HA 0.053 4.792 4.740 -0.001 0.000 0.204 164 N C -0.722 174.878 175.510 0.150 0.000 1.124 164 N CA 0.033 53.133 53.050 0.083 0.000 0.838 164 N CB 0.622 39.067 38.487 -0.069 0.000 0.994 164 N HN 0.427 nan 8.380 nan 0.000 0.489 165 D N 0.648 121.101 120.400 0.089 0.000 2.433 165 D HA 0.274 4.914 4.640 -0.001 0.000 0.236 165 D C -2.513 173.830 176.300 0.070 0.000 1.026 165 D CA -1.384 52.672 54.000 0.094 0.000 0.884 165 D CB 2.653 43.488 40.800 0.058 0.000 1.384 165 D HN -0.068 nan 8.370 nan 0.000 0.477 166 P HA -0.007 nan 4.420 nan 0.000 0.262 166 P C -0.508 176.809 177.300 0.028 0.000 1.182 166 P CA 0.025 63.152 63.100 0.045 0.000 0.761 166 P CB 0.734 32.462 31.700 0.046 0.000 0.795 167 V N 5.701 125.627 119.914 0.019 0.000 2.604 167 V HA 0.389 4.508 4.120 -0.001 0.000 0.305 167 V C 0.491 176.593 176.094 0.013 0.000 1.043 167 V CA -0.751 61.559 62.300 0.017 0.000 0.888 167 V CB 2.102 33.939 31.823 0.024 0.000 0.995 167 V HN 0.395 nan 8.190 nan 0.000 0.429 168 I N 4.393 124.960 120.570 -0.004 0.000 2.330 168 I HA 0.374 4.543 4.170 -0.001 0.000 0.289 168 I C -1.042 175.050 176.117 -0.041 0.000 1.001 168 I CA -0.236 61.036 61.300 -0.047 0.000 1.193 168 I CB 1.221 39.161 38.000 -0.100 0.000 1.345 168 I HN 0.516 nan 8.210 nan 0.000 0.461 169 F N 7.972 127.806 119.950 -0.194 0.000 2.308 169 F HA 0.490 5.016 4.527 -0.002 0.000 0.370 169 F C -0.618 175.043 175.800 -0.233 0.000 1.100 169 F CA -0.489 57.405 58.000 -0.176 0.000 1.108 169 F CB 0.566 39.491 39.000 -0.125 0.000 1.293 169 F HN 0.198 nan 8.300 nan 0.000 0.478 170 L N 5.675 126.617 121.223 -0.468 0.000 2.289 170 L HA 0.409 4.748 4.340 -0.001 0.000 0.285 170 L C -0.493 176.239 176.870 -0.231 0.000 1.049 170 L CA -0.477 54.101 54.840 -0.436 0.000 0.804 170 L CB 1.342 42.948 42.059 -0.755 0.000 1.195 170 L HN 0.512 nan 8.230 nan 0.000 0.428 171 E N 2.146 122.311 120.200 -0.059 0.000 2.155 171 E HA 0.223 4.572 4.350 -0.001 0.000 0.264 171 E C -0.788 175.569 176.600 -0.405 0.000 0.886 171 E CA -0.676 55.604 56.400 -0.200 0.000 0.752 171 E CB 1.465 31.051 29.700 -0.190 0.000 1.133 171 E HN 0.368 nan 8.360 nan 0.000 0.414 172 H N 4.413 123.135 119.070 -0.580 0.000 2.899 172 H HA 0.065 4.620 4.556 -0.001 0.000 0.303 172 H C 1.010 175.819 175.328 -0.864 0.000 1.042 172 H CA 0.297 55.802 56.048 -0.905 0.000 1.479 172 H CB 0.750 30.080 29.762 -0.721 0.000 1.493 172 H HN 0.675 nan 8.280 nan 0.000 0.534 173 L N 4.014 124.811 121.223 -0.711 0.000 2.043 173 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 173 L C 2.524 179.341 176.870 -0.088 0.000 1.075 173 L CA 1.630 56.209 54.840 -0.436 0.000 0.752 173 L CB -0.204 41.690 42.059 -0.275 0.000 0.891 173 L HN 0.508 nan 8.230 nan 0.000 0.432 174 K N 0.260 120.744 120.400 0.140 0.000 2.432 174 K HA -0.045 4.274 4.320 -0.001 0.000 0.196 174 K C 1.589 178.195 176.600 0.009 0.000 1.038 174 K CA 0.581 56.917 56.287 0.083 0.000 0.986 174 K CB 0.194 32.733 32.500 0.065 0.000 0.782 174 K HN 0.324 nan 8.250 nan 0.000 0.485 175 L N -0.216 120.993 121.223 -0.024 0.000 2.693 175 L HA 0.081 4.421 4.340 -0.001 0.000 0.235 175 L C 1.177 178.104 176.870 0.095 0.000 1.127 175 L CA -0.317 54.562 54.840 0.066 0.000 0.914 175 L CB -0.134 41.931 42.059 0.011 0.000 1.193 175 L HN 0.064 nan 8.230 nan 0.000 0.502 176 Y N 2.234 122.525 120.300 -0.016 0.000 2.053 176 Y HA -0.235 4.314 4.550 -0.002 0.000 0.277 176 Y C 1.989 177.853 175.900 -0.060 0.000 1.159 176 Y CA 1.424 59.489 58.100 -0.059 0.000 1.125 176 Y CB -0.060 38.335 38.460 -0.110 0.000 0.969 176 Y HN 0.262 nan 8.280 nan 0.000 0.492 177 R N -0.905 119.688 120.500 0.156 0.000 2.648 177 R HA 0.336 4.675 4.340 -0.001 0.000 0.341 177 R C 0.252 176.599 176.300 0.078 0.000 1.154 177 R CA 0.548 56.680 56.100 0.054 0.000 1.228 177 R CB -0.383 29.946 30.300 0.047 0.000 1.311 177 R HN 0.109 nan 8.270 nan 0.000 0.659 178 S N -0.115 115.678 115.700 0.155 0.000 2.575 178 S HA 0.234 4.704 4.470 -0.001 0.000 0.215 178 S C 0.174 174.988 174.600 0.355 0.000 0.966 178 S CA -0.276 58.053 58.200 0.216 0.000 0.911 178 S CB -0.511 62.797 63.200 0.179 0.000 0.780 178 S HN 0.505 nan 8.310 nan 0.000 0.514 179 F N -1.333 118.605 119.950 -0.020 0.000 2.769 179 F HA 0.661 5.187 4.527 -0.002 0.000 0.313 179 F C -1.169 174.639 175.800 0.014 0.000 1.146 179 F CA -1.663 56.330 58.000 -0.012 0.000 0.934 179 F CB 0.623 39.605 39.000 -0.030 0.000 1.283 179 F HN -0.214 nan 8.300 nan 0.000 0.443 180 R N 1.325 121.794 120.500 -0.052 0.000 2.787 180 R HA 0.715 5.054 4.340 -0.001 0.000 0.271 180 R C -1.284 174.994 176.300 -0.036 0.000 0.993 180 R CA -1.016 55.006 56.100 -0.130 0.000 0.993 180 R CB 2.205 32.484 30.300 -0.035 0.000 1.155 180 R HN 0.857 nan 8.270 nan 0.000 0.486 181 Q N 1.071 120.842 119.800 -0.049 0.000 2.435 181 Q HA 0.145 4.484 4.340 -0.001 0.000 0.282 181 Q C -1.531 174.499 176.000 0.051 0.000 1.020 181 Q CA -0.781 55.048 55.803 0.043 0.000 0.820 181 Q CB 2.183 30.975 28.738 0.089 0.000 1.436 181 Q HN 0.435 nan 8.270 nan 0.000 0.395 182 E N 1.671 121.908 120.200 0.062 0.000 2.238 182 E HA 0.253 4.602 4.350 -0.001 0.000 0.264 182 E C -1.556 175.117 176.600 0.121 0.000 1.136 182 E CA 0.139 56.576 56.400 0.062 0.000 0.929 182 E CB 0.440 30.157 29.700 0.029 0.000 1.010 182 E HN 0.333 nan 8.360 nan 0.000 0.440 183 V N 7.545 127.542 119.914 0.137 0.000 2.417 183 V HA 0.391 4.511 4.120 -0.001 0.000 0.291 183 V C -2.113 174.090 176.094 0.182 0.000 1.024 183 V CA -2.214 60.220 62.300 0.223 0.000 0.861 183 V CB 1.626 33.562 31.823 0.190 0.000 0.985 183 V HN 0.713 nan 8.190 nan 0.000 0.436 184 P HA 0.146 nan 4.420 nan 0.000 0.268 184 P C -0.113 177.306 177.300 0.199 0.000 1.204 184 P CA -0.021 63.151 63.100 0.119 0.000 0.768 184 P CB 0.539 32.204 31.700 -0.059 0.000 0.842 185 E N 1.743 122.018 120.200 0.126 0.000 2.371 185 E HA 0.439 4.789 4.350 -0.001 0.000 0.257 185 E C 0.898 177.576 176.600 0.130 0.000 1.134 185 E CA 0.377 56.844 56.400 0.111 0.000 0.919 185 E CB 0.337 30.079 29.700 0.071 0.000 1.025 185 E HN 0.709 nan 8.360 nan 0.000 0.438 186 G N 1.534 110.395 108.800 0.100 0.000 2.781 186 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.683 186 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.683 186 G C -0.639 174.328 174.900 0.112 0.000 1.390 186 G CA -0.095 45.060 45.100 0.092 0.000 0.850 186 G HN 0.573 nan 8.290 nan 0.000 0.557 187 E N -0.250 119.990 120.200 0.066 0.000 2.229 187 E HA 0.676 5.025 4.350 -0.001 0.000 0.283 187 E C -0.020 176.641 176.600 0.102 0.000 1.030 187 E CA -0.433 55.974 56.400 0.011 0.000 0.836 187 E CB 0.794 30.478 29.700 -0.027 0.000 1.068 187 E HN 1.467 nan 8.360 nan 0.000 0.401 188 Y N -0.141 120.135 120.300 -0.041 0.000 2.705 188 Y HA 0.842 5.391 4.550 -0.001 0.000 0.332 188 Y C -0.740 175.125 175.900 -0.059 0.000 1.157 188 Y CA -0.942 57.136 58.100 -0.036 0.000 1.091 188 Y CB 1.310 39.754 38.460 -0.028 0.000 1.301 188 Y HN 0.637 nan 8.280 nan 0.000 0.488 189 T N -0.613 114.033 114.554 0.154 0.000 2.900 189 T HA 0.753 5.102 4.350 -0.001 0.000 0.303 189 T C -1.333 173.436 174.700 0.115 0.000 1.142 189 T CA -0.728 61.387 62.100 0.026 0.000 1.007 189 T CB 1.764 70.633 68.868 0.002 0.000 1.156 189 T HN 0.764 nan 8.240 nan 0.000 0.490 190 I N 2.629 123.234 120.570 0.058 0.000 2.418 190 I HA 0.402 4.571 4.170 -0.001 0.000 0.287 190 I C -2.310 173.842 176.117 0.057 0.000 1.008 190 I CA -2.753 58.602 61.300 0.091 0.000 1.104 190 I CB 2.608 40.669 38.000 0.102 0.000 1.264 190 I HN 0.484 nan 8.210 nan 0.000 0.438 191 P HA 0.130 nan 4.420 nan 0.000 0.266 191 P C -0.441 176.880 177.300 0.035 0.000 1.195 191 P CA 0.219 63.342 63.100 0.038 0.000 0.768 191 P CB 1.005 32.727 31.700 0.037 0.000 0.838 192 I N 1.312 121.897 120.570 0.025 0.000 2.519 192 I HA 0.285 4.454 4.170 -0.001 0.000 0.287 192 I C 1.575 177.699 176.117 0.012 0.000 1.047 192 I CA 0.649 61.962 61.300 0.021 0.000 1.381 192 I CB 0.389 38.400 38.000 0.017 0.000 1.417 192 I HN 0.730 nan 8.210 nan 0.000 0.540 193 G N 3.931 112.733 108.800 0.003 0.000 2.157 193 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.239 193 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.239 193 G C -0.003 174.898 174.900 0.002 0.000 0.982 193 G CA -0.266 44.831 45.100 -0.005 0.000 0.650 193 G HN 0.541 nan 8.290 nan 0.000 0.527 194 K N 1.085 121.494 120.400 0.014 0.000 2.293 194 K HA 0.804 5.123 4.320 -0.001 0.000 0.267 194 K C 0.726 177.343 176.600 0.029 0.000 1.010 194 K CA 0.307 56.608 56.287 0.024 0.000 0.875 194 K CB 0.922 33.444 32.500 0.037 0.000 1.106 194 K HN 0.670 nan 8.250 nan 0.000 0.450 195 A N 2.961 125.795 122.820 0.023 0.000 2.292 195 A HA 0.393 4.712 4.320 -0.001 0.000 0.265 195 A C -0.695 176.915 177.584 0.042 0.000 1.133 195 A CA -0.017 52.037 52.037 0.028 0.000 0.807 195 A CB 0.211 19.223 19.000 0.020 0.000 1.102 195 A HN 0.763 nan 8.150 nan 0.000 0.502 196 D N -0.895 119.533 120.400 0.046 0.000 2.891 196 D HA 0.367 5.006 4.640 -0.001 0.000 0.224 196 D C -1.178 175.146 176.300 0.039 0.000 1.321 196 D CA -0.228 53.803 54.000 0.051 0.000 0.929 196 D CB 0.673 41.517 40.800 0.075 0.000 1.551 196 D HN 0.349 nan 8.370 nan 0.000 0.574 197 I N 4.352 124.939 120.570 0.028 0.000 2.294 197 I HA 0.124 4.293 4.170 -0.001 0.000 0.295 197 I C 1.220 177.344 176.117 0.013 0.000 1.098 197 I CA -0.298 61.012 61.300 0.018 0.000 1.277 197 I CB 1.021 39.028 38.000 0.011 0.000 1.434 197 I HN 0.246 nan 8.210 nan 0.000 0.498 198 K N 4.406 124.813 120.400 0.013 0.000 2.296 198 K HA 0.074 4.393 4.320 -0.001 0.000 0.200 198 K C 0.478 177.073 176.600 -0.008 0.000 1.048 198 K CA 0.701 56.991 56.287 0.005 0.000 0.966 198 K CB 0.116 32.621 32.500 0.008 0.000 0.754 198 K HN 0.464 nan 8.250 nan 0.000 0.466 199 R N 0.460 120.955 120.500 -0.008 0.000 2.518 199 R HA 0.125 4.465 4.340 -0.001 0.000 0.287 199 R C -1.534 174.761 176.300 -0.010 0.000 1.135 199 R CA -0.368 55.724 56.100 -0.014 0.000 0.967 199 R CB 0.937 31.224 30.300 -0.022 0.000 1.212 199 R HN -0.012 nan 8.270 nan 0.000 0.422 200 E N 2.582 122.776 120.200 -0.009 0.000 2.376 200 E HA 0.325 4.674 4.350 -0.001 0.000 0.266 200 E C -0.741 175.854 176.600 -0.007 0.000 1.009 200 E CA 0.184 56.580 56.400 -0.007 0.000 0.902 200 E CB 0.948 30.644 29.700 -0.007 0.000 0.972 200 E HN 0.751 nan 8.360 nan 0.000 0.439 201 G N 2.620 111.417 108.800 -0.005 0.000 2.694 201 G HA2 0.364 4.323 3.960 -0.001 0.000 0.290 201 G HA3 0.364 4.323 3.960 -0.001 0.000 0.290 201 G C -0.505 174.394 174.900 -0.003 0.000 1.386 201 G CA -0.573 44.524 45.100 -0.005 0.000 0.872 201 G HN 0.555 nan 8.290 nan 0.000 0.475 202 K N -0.847 119.552 120.400 -0.002 0.000 2.538 202 K HA 0.236 4.555 4.320 -0.001 0.000 0.215 202 K C 0.469 177.070 176.600 0.001 0.000 1.345 202 K CA -0.218 56.069 56.287 -0.000 0.000 0.985 202 K CB 1.397 33.897 32.500 -0.000 0.000 1.116 202 K HN 0.319 nan 8.250 nan 0.000 0.582 203 D N 0.950 121.351 120.400 0.001 0.000 2.259 203 D HA 0.147 4.786 4.640 -0.001 0.000 0.216 203 D C 0.276 176.578 176.300 0.003 0.000 0.961 203 D CA 0.800 54.802 54.000 0.003 0.000 0.878 203 D CB 1.093 41.895 40.800 0.003 0.000 1.009 203 D HN 0.074 nan 8.370 nan 0.000 0.490 204 I N 0.336 120.906 120.570 0.000 0.000 2.827 204 I HA 0.120 4.289 4.170 -0.001 0.000 0.298 204 I C -1.388 174.727 176.117 -0.004 0.000 1.235 204 I CA -0.306 60.993 61.300 -0.002 0.000 1.021 204 I CB 2.600 40.599 38.000 -0.003 0.000 1.259 204 I HN -0.299 nan 8.210 nan 0.000 0.427 205 T N 7.527 122.078 114.554 -0.005 0.000 2.749 205 T HA 0.531 4.880 4.350 -0.001 0.000 0.287 205 T C -0.177 174.522 174.700 -0.003 0.000 0.970 205 T CA -0.139 61.960 62.100 -0.003 0.000 0.980 205 T CB 0.500 69.367 68.868 -0.002 0.000 0.924 205 T HN 0.265 nan 8.240 nan 0.000 0.456 206 I N 4.865 125.435 120.570 -0.000 0.000 2.330 206 I HA 0.374 4.543 4.170 -0.001 0.000 0.286 206 I C -0.140 175.984 176.117 0.013 0.000 1.025 206 I CA -0.564 60.737 61.300 0.001 0.000 1.197 206 I CB 0.755 38.752 38.000 -0.004 0.000 1.358 206 I HN 0.459 nan 8.210 nan 0.000 0.467 207 I N 5.982 126.566 120.570 0.023 0.000 2.353 207 I HA 0.691 4.860 4.170 -0.001 0.000 0.293 207 I C 0.367 176.530 176.117 0.076 0.000 0.992 207 I CA -0.055 61.275 61.300 0.049 0.000 1.268 207 I CB 1.479 39.509 38.000 0.049 0.000 1.387 207 I HN 0.637 nan 8.210 nan 0.000 0.478 208 A N 5.766 128.651 122.820 0.109 0.000 2.557 208 A HA 0.903 5.222 4.320 -0.001 0.000 0.292 208 A C -1.793 175.938 177.584 0.245 0.000 1.139 208 A CA -0.495 51.615 52.037 0.122 0.000 0.665 208 A CB 1.799 20.805 19.000 0.009 0.000 1.285 208 A HN 0.717 nan 8.150 nan 0.000 0.433 209 Y N -2.978 117.338 120.300 0.026 0.000 2.656 209 Y HA 0.703 5.252 4.550 -0.002 0.000 0.334 209 Y C 0.519 176.454 175.900 0.059 0.000 1.179 209 Y CA -0.656 57.464 58.100 0.034 0.000 1.050 209 Y CB 0.195 38.672 38.460 0.028 0.000 1.308 209 Y HN 2.544 nan 8.280 nan 0.000 0.456 210 G N 0.932 109.830 108.800 0.163 0.000 2.552 210 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.265 210 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.265 210 G C 1.025 175.847 174.900 -0.130 0.000 1.234 210 G CA 1.052 46.199 45.100 0.078 0.000 0.944 210 G HN 1.952 nan 8.290 nan 0.000 0.568 211 A N -1.523 121.081 122.820 -0.361 0.000 2.076 211 A HA 0.058 4.377 4.320 -0.001 0.000 0.220 211 A C 2.453 179.922 177.584 -0.191 0.000 1.160 211 A CA 2.771 54.538 52.037 -0.450 0.000 0.653 211 A CB -0.360 18.169 19.000 -0.785 0.000 0.801 211 A HN 0.687 nan 8.150 nan 0.000 0.455 212 M N -0.567 118.938 119.600 -0.159 0.000 2.557 212 M HA -0.028 4.451 4.480 -0.001 0.000 0.259 212 M C 1.930 178.191 176.300 -0.065 0.000 1.086 212 M CA 0.719 55.953 55.300 -0.110 0.000 1.096 212 M CB -1.111 31.383 32.600 -0.176 0.000 1.424 212 M HN 0.254 nan 8.290 nan 0.000 0.488 213 V N -0.393 119.491 119.914 -0.049 0.000 2.323 213 V HA -0.256 3.863 4.120 -0.001 0.000 0.244 213 V C 2.589 178.671 176.094 -0.021 0.000 1.041 213 V CA 1.801 64.092 62.300 -0.014 0.000 1.025 213 V CB -0.968 30.863 31.823 0.014 0.000 0.656 213 V HN 0.499 nan 8.190 nan 0.000 0.451 214 H N 0.234 119.220 119.070 -0.139 0.000 2.421 214 H HA -0.123 4.432 4.556 -0.001 0.000 0.298 214 H C 2.141 177.390 175.328 -0.132 0.000 1.087 214 H CA 1.545 57.487 56.048 -0.176 0.000 1.330 214 H CB 0.223 29.818 29.762 -0.277 0.000 1.388 214 H HN 0.400 nan 8.280 nan 0.000 0.526 215 E N 0.315 120.501 120.200 -0.024 0.000 2.208 215 E HA -0.056 4.293 4.350 -0.001 0.000 0.193 215 E C 2.335 178.916 176.600 -0.032 0.000 0.988 215 E CA 0.568 56.961 56.400 -0.012 0.000 0.828 215 E CB 0.069 29.812 29.700 0.071 0.000 0.763 215 E HN 0.420 nan 8.360 nan 0.000 0.478 216 S N 0.761 116.430 115.700 -0.051 0.000 2.414 216 S HA 0.030 4.499 4.470 -0.001 0.000 0.227 216 S C 2.112 176.670 174.600 -0.069 0.000 1.022 216 S CA 0.343 58.520 58.200 -0.038 0.000 0.958 216 S CB 0.011 63.195 63.200 -0.027 0.000 0.797 216 S HN 0.151 nan 8.310 nan 0.000 0.493 217 L N 1.437 122.583 121.223 -0.129 0.000 2.072 217 L HA -0.032 4.307 4.340 -0.001 0.000 0.205 217 L C 2.530 179.283 176.870 -0.195 0.000 1.079 217 L CA 1.175 55.922 54.840 -0.155 0.000 0.752 217 L CB -0.374 41.572 42.059 -0.188 0.000 0.906 217 L HN 0.231 nan 8.230 nan 0.000 0.436 218 K N 0.423 120.637 120.400 -0.311 0.000 2.097 218 K HA -0.191 4.128 4.320 -0.001 0.000 0.206 218 K C 2.030 178.564 176.600 -0.109 0.000 1.049 218 K CA 1.381 57.479 56.287 -0.316 0.000 0.933 218 K CB -0.035 32.158 32.500 -0.512 0.000 0.717 218 K HN 0.287 nan 8.250 nan 0.000 0.442 219 A N 0.730 123.550 122.820 -0.001 0.000 1.970 219 A HA 0.044 4.363 4.320 -0.001 0.000 0.216 219 A C 2.245 179.843 177.584 0.023 0.000 1.170 219 A CA 1.340 53.431 52.037 0.091 0.000 0.645 219 A CB -0.509 18.545 19.000 0.091 0.000 0.816 219 A HN 0.445 nan 8.150 nan 0.000 0.447 220 A N 0.196 123.005 122.820 -0.019 0.000 1.902 220 A HA 0.147 4.466 4.320 -0.001 0.000 0.217 220 A C 2.496 180.066 177.584 -0.024 0.000 1.181 220 A CA 2.027 54.050 52.037 -0.023 0.000 0.623 220 A CB -1.027 17.951 19.000 -0.036 0.000 0.818 220 A HN 1.015 nan 8.150 nan 0.000 0.443 221 A N -0.243 122.552 122.820 -0.042 0.000 1.908 221 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 221 A C 1.960 179.534 177.584 -0.016 0.000 1.181 221 A CA 1.769 53.782 52.037 -0.041 0.000 0.627 221 A CB -0.450 18.507 19.000 -0.071 0.000 0.818 221 A HN 0.516 nan 8.150 nan 0.000 0.445 222 E N -0.045 120.158 120.200 0.006 0.000 2.072 222 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 222 E C 2.052 178.664 176.600 0.020 0.000 0.985 222 E CA 0.831 57.250 56.400 0.030 0.000 0.801 222 E CB -0.448 29.304 29.700 0.087 0.000 0.750 222 E HN 0.668 nan 8.360 nan 0.000 0.452 223 L N 0.989 122.222 121.223 0.016 0.000 2.187 223 L HA -0.183 4.156 4.340 -0.001 0.000 0.213 223 L C 2.585 179.456 176.870 0.002 0.000 1.100 223 L CA 1.086 55.930 54.840 0.008 0.000 0.765 223 L CB -0.251 41.811 42.059 0.004 0.000 0.904 223 L HN 0.165 nan 8.230 nan 0.000 0.437 224 E N 0.511 120.710 120.200 -0.002 0.000 2.046 224 E HA -0.219 4.130 4.350 -0.001 0.000 0.190 224 E C 2.027 178.626 176.600 -0.003 0.000 0.982 224 E CA 0.899 57.296 56.400 -0.005 0.000 0.800 224 E CB 0.150 29.844 29.700 -0.010 0.000 0.756 224 E HN 0.366 nan 8.360 nan 0.000 0.449 225 K N 0.251 120.651 120.400 -0.001 0.000 2.362 225 K HA -0.162 4.157 4.320 -0.001 0.000 0.202 225 K C 1.249 177.850 176.600 0.002 0.000 1.045 225 K CA 1.253 57.540 56.287 0.000 0.000 0.936 225 K CB 0.014 32.516 32.500 0.003 0.000 0.747 225 K HN 0.222 nan 8.250 nan 0.000 0.467 226 E N -0.852 119.349 120.200 0.003 0.000 2.501 226 E HA 0.090 4.439 4.350 -0.001 0.000 0.201 226 E C 0.492 177.093 176.600 0.001 0.000 1.016 226 E CA 0.152 56.553 56.400 0.003 0.000 0.920 226 E CB 0.988 30.690 29.700 0.004 0.000 1.023 226 E HN 0.404 nan 8.360 nan 0.000 0.474 227 G N 1.770 110.570 108.800 0.000 0.000 2.141 227 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.242 227 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.242 227 G C 0.073 174.973 174.900 0.001 0.000 0.982 227 G CA -0.222 44.878 45.100 0.000 0.000 0.662 227 G HN 0.185 nan 8.290 nan 0.000 0.527 228 I N 1.284 121.854 120.570 0.000 0.000 2.389 228 I HA 0.523 4.692 4.170 -0.001 0.000 0.288 228 I C 0.296 176.412 176.117 -0.002 0.000 0.999 228 I CA -0.857 60.444 61.300 0.001 0.000 1.129 228 I CB 1.380 39.382 38.000 0.002 0.000 1.288 228 I HN 0.101 nan 8.210 nan 0.000 0.444 229 S N 5.413 121.112 115.700 -0.002 0.000 2.422 229 S HA 0.714 5.183 4.470 -0.001 0.000 0.298 229 S C -0.077 174.520 174.600 -0.004 0.000 1.118 229 S CA -0.444 57.754 58.200 -0.004 0.000 1.083 229 S CB 0.467 63.664 63.200 -0.004 0.000 0.971 229 S HN 0.724 nan 8.310 nan 0.000 0.478 230 A N 4.256 127.072 122.820 -0.007 0.000 2.304 230 A HA 0.557 4.876 4.320 -0.001 0.000 0.323 230 A C -0.206 177.373 177.584 -0.008 0.000 1.195 230 A CA -0.720 51.312 52.037 -0.007 0.000 0.826 230 A CB 0.609 19.604 19.000 -0.009 0.000 1.184 230 A HN 0.857 nan 8.150 nan 0.000 0.496 231 E N 2.583 122.779 120.200 -0.005 0.000 2.081 231 E HA 0.443 4.792 4.350 -0.001 0.000 0.281 231 E C -1.202 175.396 176.600 -0.002 0.000 0.986 231 E CA -0.364 56.033 56.400 -0.004 0.000 0.796 231 E CB 0.800 30.499 29.700 -0.002 0.000 1.085 231 E HN 0.367 nan 8.360 nan 0.000 0.398 232 V N 5.878 125.789 119.914 -0.004 0.000 2.368 232 V HA 0.173 4.293 4.120 -0.001 0.000 0.266 232 V C -0.166 175.933 176.094 0.009 0.000 1.045 232 V CA -0.675 61.625 62.300 -0.001 0.000 0.899 232 V CB 1.117 32.933 31.823 -0.011 0.000 1.006 232 V HN 0.500 nan 8.190 nan 0.000 0.470 233 V N 4.212 124.137 119.914 0.018 0.000 2.370 233 V HA 0.346 4.465 4.120 -0.001 0.000 0.279 233 V C -0.055 176.066 176.094 0.045 0.000 1.029 233 V CA -0.525 61.792 62.300 0.028 0.000 0.870 233 V CB 1.748 33.586 31.823 0.025 0.000 0.984 233 V HN 0.843 nan 8.190 nan 0.000 0.451 234 D N 4.067 124.498 120.400 0.051 0.000 2.359 234 D HA 0.317 4.956 4.640 -0.001 0.000 0.230 234 D C 0.961 177.303 176.300 0.071 0.000 1.118 234 D CA -0.230 53.814 54.000 0.075 0.000 0.844 234 D CB 1.571 42.415 40.800 0.073 0.000 1.059 234 D HN 0.390 nan 8.370 nan 0.000 0.493 235 L N 3.770 125.042 121.223 0.081 0.000 2.042 235 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 235 L C 1.824 178.702 176.870 0.013 0.000 1.076 235 L CA 0.746 55.603 54.840 0.027 0.000 0.749 235 L CB -0.252 41.790 42.059 -0.027 0.000 0.893 235 L HN 0.577 nan 8.230 nan 0.000 0.432 236 R N -1.666 118.854 120.500 0.033 0.000 3.997 236 R HA -0.177 4.162 4.340 -0.001 0.000 0.431 236 R C -0.343 175.940 176.300 -0.029 0.000 1.066 236 R CA 1.353 57.465 56.100 0.020 0.000 1.382 236 R CB -1.978 28.349 30.300 0.044 0.000 1.978 236 R HN 0.370 nan 8.270 nan 0.000 0.550 237 T N -0.386 114.129 114.554 -0.065 0.000 3.548 237 T HA 0.275 4.624 4.350 -0.001 0.000 0.329 237 T C 0.623 175.236 174.700 -0.145 0.000 0.960 237 T CA -0.031 62.016 62.100 -0.089 0.000 1.041 237 T CB 2.116 70.956 68.868 -0.047 0.000 1.065 237 T HN 0.084 nan 8.240 nan 0.000 0.459 238 V N 0.289 120.071 119.914 -0.220 0.000 3.623 238 V HA 0.435 4.554 4.120 -0.001 0.000 0.271 238 V C 0.279 176.263 176.094 -0.182 0.000 1.248 238 V CA 0.469 62.594 62.300 -0.292 0.000 1.156 238 V CB -0.405 31.134 31.823 -0.473 0.000 0.870 238 V HN 0.725 nan 8.190 nan 0.000 0.453 239 Q N 1.216 120.940 119.800 -0.127 0.000 2.548 239 Q HA 0.396 4.735 4.340 -0.001 0.000 0.232 239 Q C -3.232 172.733 176.000 -0.059 0.000 0.838 239 Q CA -0.850 54.902 55.803 -0.084 0.000 1.032 239 Q CB 2.479 31.169 28.738 -0.079 0.000 1.548 239 Q HN 0.281 nan 8.270 nan 0.000 0.479 240 P HA 0.212 nan 4.420 nan 0.000 0.276 240 P C -0.504 176.768 177.300 -0.048 0.000 1.244 240 P CA -0.331 62.745 63.100 -0.041 0.000 0.801 240 P CB 1.074 32.759 31.700 -0.025 0.000 1.006 241 L N 1.292 122.486 121.223 -0.047 0.000 2.418 241 L HA 0.204 4.544 4.340 -0.001 0.000 0.265 241 L C 1.090 177.944 176.870 -0.027 0.000 1.143 241 L CA -0.206 54.606 54.840 -0.047 0.000 0.809 241 L CB 0.158 42.189 42.059 -0.046 0.000 1.124 241 L HN 0.349 nan 8.230 nan 0.000 0.456 242 D N 2.331 122.718 120.400 -0.021 0.000 2.563 242 D HA 0.092 4.731 4.640 -0.001 0.000 0.222 242 D C 1.243 177.539 176.300 -0.007 0.000 1.145 242 D CA -0.286 53.709 54.000 -0.009 0.000 1.001 242 D CB 0.425 41.225 40.800 -0.001 0.000 1.049 242 D HN 0.260 nan 8.370 nan 0.000 0.515 243 I N 2.015 122.580 120.570 -0.008 0.000 2.145 243 I HA -0.312 3.858 4.170 -0.001 0.000 0.244 243 I C 1.799 177.914 176.117 -0.003 0.000 1.075 243 I CA 1.260 62.556 61.300 -0.007 0.000 1.332 243 I CB -0.903 37.093 38.000 -0.007 0.000 1.033 243 I HN 0.349 nan 8.210 nan 0.000 0.410 244 E N 0.721 120.921 120.200 -0.001 0.000 2.065 244 E HA -0.211 4.138 4.350 -0.001 0.000 0.201 244 E C 2.135 178.737 176.600 0.003 0.000 1.016 244 E CA 2.342 58.743 56.400 0.002 0.000 0.818 244 E CB -0.815 28.887 29.700 0.004 0.000 0.749 244 E HN 0.423 nan 8.360 nan 0.000 0.453 245 T N 1.095 115.651 114.554 0.005 0.000 2.821 245 T HA -0.082 4.267 4.350 -0.001 0.000 0.267 245 T C 1.731 176.434 174.700 0.006 0.000 1.046 245 T CA 0.827 62.931 62.100 0.007 0.000 1.139 245 T CB -0.102 68.773 68.868 0.011 0.000 0.871 245 T HN 0.018 nan 8.240 nan 0.000 0.454 246 I N 1.452 122.024 120.570 0.003 0.000 2.090 246 I HA -0.102 4.067 4.170 -0.001 0.000 0.236 246 I C 2.351 178.468 176.117 0.000 0.000 1.064 246 I CA 1.220 62.522 61.300 0.002 0.000 1.324 246 I CB -1.117 36.883 38.000 -0.001 0.000 1.044 246 I HN 0.194 nan 8.210 nan 0.000 0.399 247 I N 1.074 121.643 120.570 -0.001 0.000 2.361 247 I HA -0.162 4.007 4.170 -0.001 0.000 0.251 247 I C 2.699 178.815 176.117 -0.001 0.000 1.133 247 I CA 1.431 62.730 61.300 -0.002 0.000 1.413 247 I CB -2.005 35.993 38.000 -0.003 0.000 1.073 247 I HN 0.209 nan 8.210 nan 0.000 0.424 248 G N -0.024 108.776 108.800 0.001 0.000 2.418 248 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 248 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 248 G C 1.864 176.764 174.900 0.002 0.000 1.158 248 G CA 1.155 46.256 45.100 0.002 0.000 0.771 248 G HN 0.437 nan 8.290 nan 0.000 0.545 249 S N -0.449 115.253 115.700 0.002 0.000 2.383 249 S HA -0.069 4.400 4.470 -0.001 0.000 0.227 249 S C 2.481 177.081 174.600 0.000 0.000 1.026 249 S CA 1.457 59.658 58.200 0.002 0.000 0.981 249 S CB -0.205 62.997 63.200 0.003 0.000 0.818 249 S HN 0.116 nan 8.310 nan 0.000 0.472 250 V N 1.762 121.675 119.914 -0.001 0.000 2.307 250 V HA -0.084 4.035 4.120 -0.001 0.000 0.245 250 V C 2.426 178.519 176.094 -0.003 0.000 1.045 250 V CA 1.946 64.244 62.300 -0.004 0.000 1.024 250 V CB -0.792 31.027 31.823 -0.006 0.000 0.651 250 V HN 0.521 nan 8.190 nan 0.000 0.449 251 E N -0.047 120.152 120.200 -0.001 0.000 2.267 251 E HA -0.269 4.080 4.350 -0.001 0.000 0.197 251 E C 2.209 178.809 176.600 0.001 0.000 0.998 251 E CA 1.296 57.696 56.400 -0.000 0.000 0.830 251 E CB -0.060 29.640 29.700 0.000 0.000 0.751 251 E HN 0.586 nan 8.360 nan 0.000 0.491 252 K N 0.458 120.859 120.400 0.001 0.000 2.128 252 K HA -0.065 4.255 4.320 -0.001 0.000 0.202 252 K C 2.191 178.792 176.600 0.002 0.000 1.050 252 K CA 1.554 57.842 56.287 0.001 0.000 0.966 252 K CB 0.133 32.633 32.500 0.001 0.000 0.759 252 K HN 0.101 nan 8.250 nan 0.000 0.454 253 T N -3.211 111.343 114.554 0.001 0.000 2.937 253 T HA 0.168 4.517 4.350 -0.001 0.000 0.260 253 T C 1.646 176.348 174.700 0.003 0.000 1.051 253 T CA 0.898 62.998 62.100 0.001 0.000 1.141 253 T CB -0.154 68.714 68.868 -0.001 0.000 0.879 253 T HN 0.426 nan 8.240 nan 0.000 0.459 254 G N 1.718 110.519 108.800 0.001 0.000 2.205 254 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.261 254 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.261 254 G C 0.207 175.105 174.900 -0.003 0.000 0.980 254 G CA 0.200 45.301 45.100 0.002 0.000 0.632 254 G HN 0.777 nan 8.290 nan 0.000 0.533 255 R N -0.308 120.188 120.500 -0.006 0.000 2.771 255 R HA 0.812 5.151 4.340 -0.001 0.000 0.274 255 R C -0.383 175.905 176.300 -0.020 0.000 0.987 255 R CA -0.082 56.009 56.100 -0.016 0.000 0.908 255 R CB 2.202 32.500 30.300 -0.004 0.000 1.213 255 R HN 1.014 nan 8.270 nan 0.000 0.468 256 A N 1.963 124.764 122.820 -0.032 0.000 2.601 256 A HA 0.772 5.091 4.320 -0.001 0.000 0.291 256 A C -1.512 176.052 177.584 -0.034 0.000 1.075 256 A CA -0.815 51.206 52.037 -0.027 0.000 0.671 256 A CB 1.516 20.504 19.000 -0.021 0.000 1.277 256 A HN 0.763 nan 8.150 nan 0.000 0.417 257 I N -1.815 118.741 120.570 -0.023 0.000 2.775 257 I HA 0.777 4.946 4.170 -0.001 0.000 0.295 257 I C -1.452 174.661 176.117 -0.006 0.000 1.287 257 I CA -1.122 60.164 61.300 -0.023 0.000 1.029 257 I CB 2.019 40.003 38.000 -0.026 0.000 1.282 257 I HN 0.351 nan 8.210 nan 0.000 0.426 258 V N 5.146 125.060 119.914 -0.001 0.000 2.483 258 V HA 0.576 4.695 4.120 -0.001 0.000 0.295 258 V C -0.081 176.023 176.094 0.017 0.000 1.035 258 V CA -0.674 61.642 62.300 0.026 0.000 0.896 258 V CB 1.725 33.572 31.823 0.041 0.000 0.986 258 V HN 0.564 nan 8.190 nan 0.000 0.447 259 V N 5.590 125.517 119.914 0.022 0.000 2.443 259 V HA 0.553 4.672 4.120 -0.001 0.000 0.293 259 V C -0.255 175.791 176.094 -0.081 0.000 1.021 259 V CA -0.476 61.809 62.300 -0.025 0.000 0.848 259 V CB 1.388 33.189 31.823 -0.037 0.000 0.998 259 V HN 1.067 nan 8.190 nan 0.000 0.424 260 Q N 2.367 122.107 119.800 -0.100 0.000 2.484 260 Q HA 0.596 4.935 4.340 -0.001 0.000 0.285 260 Q C 0.249 176.169 176.000 -0.133 0.000 1.097 260 Q CA -0.795 54.878 55.803 -0.216 0.000 0.802 260 Q CB 2.628 31.346 28.738 -0.034 0.000 1.444 260 Q HN 0.525 nan 8.270 nan 0.000 0.429 261 E N 0.309 120.444 120.200 -0.108 0.000 2.340 261 E HA 0.146 4.495 4.350 -0.001 0.000 0.194 261 E C 0.135 176.805 176.600 0.116 0.000 0.996 261 E CA 0.428 56.850 56.400 0.036 0.000 0.869 261 E CB 0.304 30.093 29.700 0.149 0.000 0.835 261 E HN 0.651 nan 8.360 nan 0.000 0.493 262 A N 0.917 123.816 122.820 0.132 0.000 2.366 262 A HA 0.134 4.454 4.320 -0.001 0.000 0.250 262 A C -0.079 177.559 177.584 0.089 0.000 1.099 262 A CA -0.306 51.843 52.037 0.186 0.000 0.794 262 A CB 0.285 19.399 19.000 0.190 0.000 1.056 262 A HN 0.176 nan 8.150 nan 0.000 0.499 263 Q N -0.431 119.448 119.800 0.131 0.000 2.421 263 Q HA 0.237 4.576 4.340 -0.001 0.000 0.255 263 Q C 1.465 177.480 176.000 0.025 0.000 1.013 263 Q CA 0.301 56.135 55.803 0.050 0.000 0.895 263 Q CB 0.455 29.277 28.738 0.140 0.000 1.271 263 Q HN 0.726 nan 8.270 nan 0.000 0.460 264 R N 1.670 122.157 120.500 -0.022 0.000 2.103 264 R HA -0.290 4.050 4.340 -0.001 0.000 0.242 264 R C 1.557 177.868 176.300 0.018 0.000 1.142 264 R CA 2.259 58.352 56.100 -0.012 0.000 0.960 264 R CB -0.015 30.266 30.300 -0.032 0.000 0.858 264 R HN 0.857 nan 8.270 nan 0.000 0.439 265 Q N -0.667 119.150 119.800 0.029 0.000 2.515 265 Q HA 0.128 4.467 4.340 -0.001 0.000 0.212 265 Q C 0.346 176.377 176.000 0.052 0.000 0.970 265 Q CA 0.587 56.412 55.803 0.037 0.000 0.941 265 Q CB 0.347 29.109 28.738 0.040 0.000 0.998 265 Q HN 0.358 nan 8.270 nan 0.000 0.518 266 A N 0.238 123.099 122.820 0.067 0.000 3.509 266 A HA 0.789 5.109 4.320 -0.001 0.000 0.188 266 A C 0.727 178.366 177.584 0.091 0.000 1.116 266 A CA -0.062 52.025 52.037 0.084 0.000 0.859 266 A CB -0.138 18.930 19.000 0.114 0.000 1.471 266 A HN 0.527 nan 8.150 nan 0.000 0.606 267 G N -1.116 107.754 108.800 0.117 0.000 2.578 267 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.275 267 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.275 267 G C 0.184 175.143 174.900 0.099 0.000 1.271 267 G CA 1.374 46.566 45.100 0.153 0.000 0.941 267 G HN 2.120 nan 8.290 nan 0.000 0.564 268 I N -3.319 117.317 120.570 0.110 0.000 3.994 268 I HA 0.735 4.904 4.170 -0.001 0.000 0.323 268 I C 1.979 178.123 176.117 0.045 0.000 1.501 268 I CA 0.933 62.247 61.300 0.024 0.000 1.112 268 I CB 0.037 37.982 38.000 -0.091 0.000 1.254 268 I HN 1.009 nan 8.210 nan 0.000 0.495 269 A N 1.592 124.470 122.820 0.097 0.000 1.933 269 A HA 0.105 4.425 4.320 -0.001 0.000 0.218 269 A C 2.514 180.118 177.584 0.034 0.000 1.175 269 A CA 1.911 53.996 52.037 0.078 0.000 0.628 269 A CB -0.833 18.213 19.000 0.076 0.000 0.814 269 A HN 0.584 nan 8.150 nan 0.000 0.444 270 A N 0.056 122.891 122.820 0.026 0.000 1.972 270 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 270 A C 1.932 179.517 177.584 0.002 0.000 1.169 270 A CA 2.089 54.132 52.037 0.010 0.000 0.635 270 A CB -0.699 18.307 19.000 0.011 0.000 0.810 270 A HN 0.637 nan 8.150 nan 0.000 0.446 271 N N -0.437 118.263 118.700 0.000 0.000 2.250 271 N HA -0.088 4.651 4.740 -0.001 0.000 0.181 271 N C 1.406 176.909 175.510 -0.011 0.000 1.017 271 N CA 1.435 54.479 53.050 -0.009 0.000 0.866 271 N CB -0.158 38.318 38.487 -0.018 0.000 0.985 271 N HN 0.143 nan 8.380 nan 0.000 0.429 272 V N -0.192 119.718 119.914 -0.008 0.000 2.307 272 V HA -0.178 3.942 4.120 -0.001 0.000 0.245 272 V C 2.248 178.338 176.094 -0.007 0.000 1.045 272 V CA 1.303 63.598 62.300 -0.007 0.000 1.024 272 V CB -0.534 31.292 31.823 0.005 0.000 0.651 272 V HN 0.162 nan 8.190 nan 0.000 0.449 273 V N 0.503 120.414 119.914 -0.006 0.000 2.287 273 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 273 V C 2.755 178.840 176.094 -0.016 0.000 1.053 273 V CA 2.219 64.511 62.300 -0.014 0.000 1.027 273 V CB -1.286 30.527 31.823 -0.016 0.000 0.646 273 V HN 0.566 nan 8.190 nan 0.000 0.447 274 A N -0.450 122.363 122.820 -0.013 0.000 1.883 274 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 274 A C 2.193 179.770 177.584 -0.012 0.000 1.186 274 A CA 1.859 53.889 52.037 -0.012 0.000 0.624 274 A CB -0.491 18.503 19.000 -0.010 0.000 0.822 274 A HN 0.534 nan 8.150 nan 0.000 0.444 275 E N -0.057 120.136 120.200 -0.012 0.000 2.110 275 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 275 E C 1.978 178.572 176.600 -0.011 0.000 0.988 275 E CA 1.116 57.509 56.400 -0.011 0.000 0.804 275 E CB -0.415 29.277 29.700 -0.012 0.000 0.745 275 E HN 0.761 nan 8.360 nan 0.000 0.458 276 I N 0.988 121.550 120.570 -0.012 0.000 2.286 276 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 276 I C 1.856 177.963 176.117 -0.015 0.000 1.104 276 I CA 0.840 62.132 61.300 -0.014 0.000 1.397 276 I CB -0.296 37.694 38.000 -0.017 0.000 1.072 276 I HN 0.024 nan 8.210 nan 0.000 0.417 277 N N 0.898 119.587 118.700 -0.017 0.000 2.272 277 N HA -0.226 4.514 4.740 -0.001 0.000 0.185 277 N C 1.537 177.039 175.510 -0.012 0.000 1.014 277 N CA 1.300 54.339 53.050 -0.018 0.000 0.870 277 N CB -0.037 38.438 38.487 -0.019 0.000 0.975 277 N HN 0.562 nan 8.380 nan 0.000 0.433 278 E N -0.933 119.261 120.200 -0.010 0.000 2.476 278 E HA 0.121 4.470 4.350 -0.001 0.000 0.199 278 E C 1.319 177.916 176.600 -0.006 0.000 1.021 278 E CA 0.104 56.500 56.400 -0.007 0.000 0.907 278 E CB 0.337 30.033 29.700 -0.006 0.000 0.974 278 E HN 0.198 nan 8.360 nan 0.000 0.489 279 R N 0.057 120.553 120.500 -0.006 0.000 2.369 279 R HA 0.362 4.701 4.340 -0.001 0.000 0.210 279 R C 0.802 177.100 176.300 -0.005 0.000 0.881 279 R CA 0.735 56.832 56.100 -0.005 0.000 1.031 279 R CB 1.109 31.406 30.300 -0.005 0.000 1.184 279 R HN 0.127 nan 8.270 nan 0.000 0.581 280 A N 0.385 123.201 122.820 -0.006 0.000 2.573 280 A HA 0.174 4.493 4.320 -0.001 0.000 0.269 280 A C 0.760 178.339 177.584 -0.008 0.000 0.901 280 A CA -0.344 51.689 52.037 -0.006 0.000 1.066 280 A CB 0.078 19.074 19.000 -0.006 0.000 1.221 280 A HN 0.126 nan 8.150 nan 0.000 0.483 281 I N -0.287 120.278 120.570 -0.008 0.000 2.361 281 I HA -0.093 4.076 4.170 -0.001 0.000 0.251 281 I C 1.554 177.670 176.117 -0.003 0.000 1.133 281 I CA 1.423 62.718 61.300 -0.009 0.000 1.413 281 I CB -0.071 37.925 38.000 -0.007 0.000 1.073 281 I HN 0.456 nan 8.210 nan 0.000 0.424 282 L N -0.414 120.809 121.223 -0.000 0.000 2.675 282 L HA 0.010 4.350 4.340 -0.001 0.000 0.239 282 L C 1.390 178.263 176.870 0.004 0.000 1.151 282 L CA 0.329 55.171 54.840 0.004 0.000 0.905 282 L CB -0.496 41.565 42.059 0.004 0.000 1.057 282 L HN 0.159 nan 8.230 nan 0.000 0.435 283 S N -1.303 114.399 115.700 0.002 0.000 2.649 283 S HA 0.277 4.746 4.470 -0.001 0.000 0.246 283 S C 0.551 175.152 174.600 0.003 0.000 1.057 283 S CA -0.430 57.771 58.200 0.003 0.000 1.051 283 S CB 0.544 63.744 63.200 0.000 0.000 1.018 283 S HN 0.117 nan 8.310 nan 0.000 0.569 284 L N 3.070 124.292 121.223 -0.003 0.000 2.361 284 L HA 0.253 4.592 4.340 -0.001 0.000 0.278 284 L C 1.309 178.183 176.870 0.007 0.000 1.113 284 L CA -0.161 54.673 54.840 -0.010 0.000 0.849 284 L CB 0.529 42.569 42.059 -0.031 0.000 1.155 284 L HN 0.164 nan 8.230 nan 0.000 0.452 285 E N 2.730 122.942 120.200 0.019 0.000 2.216 285 E HA 0.078 4.427 4.350 -0.001 0.000 0.192 285 E C 0.452 177.116 176.600 0.106 0.000 0.988 285 E CA 0.567 57.006 56.400 0.065 0.000 0.834 285 E CB 0.442 30.182 29.700 0.067 0.000 0.772 285 E HN 0.712 nan 8.360 nan 0.000 0.479 286 A N 1.620 124.427 122.820 -0.021 0.000 2.569 286 A HA 0.538 4.857 4.320 -0.001 0.000 0.290 286 A C -2.656 174.707 177.584 -0.369 0.000 1.136 286 A CA -1.424 50.441 52.037 -0.286 0.000 0.710 286 A CB 1.206 20.055 19.000 -0.251 0.000 1.303 286 A HN -0.170 nan 8.150 nan 0.000 0.413 287 P HA 0.302 nan 4.420 nan 0.000 0.272 287 P C -0.557 176.601 177.300 -0.237 0.000 1.223 287 P CA -0.005 62.882 63.100 -0.355 0.000 0.784 287 P CB 0.711 32.172 31.700 -0.399 0.000 0.923 288 V N 3.639 123.465 119.914 -0.145 0.000 2.408 288 V HA 0.126 4.245 4.120 -0.001 0.000 0.267 288 V C 0.814 176.855 176.094 -0.089 0.000 1.047 288 V CA -0.134 62.107 62.300 -0.097 0.000 0.937 288 V CB -0.045 31.741 31.823 -0.062 0.000 0.999 288 V HN 0.353 nan 8.190 nan 0.000 0.472 289 L N 5.865 127.039 121.223 -0.083 0.000 2.360 289 L HA 0.622 4.961 4.340 -0.001 0.000 0.271 289 L C 0.331 177.174 176.870 -0.045 0.000 1.057 289 L CA -0.696 54.104 54.840 -0.067 0.000 0.803 289 L CB 1.389 43.408 42.059 -0.068 0.000 1.207 289 L HN 0.540 nan 8.230 nan 0.000 0.445 290 R N 0.936 121.412 120.500 -0.040 0.000 2.532 290 R HA 0.577 4.916 4.340 -0.001 0.000 0.295 290 R C -1.209 175.065 176.300 -0.043 0.000 0.968 290 R CA -0.744 55.338 56.100 -0.031 0.000 0.916 290 R CB 2.231 32.519 30.300 -0.021 0.000 1.124 290 R HN 0.278 nan 8.270 nan 0.000 0.463 291 V N 2.514 122.402 119.914 -0.043 0.000 2.347 291 V HA 0.718 4.837 4.120 -0.001 0.000 0.280 291 V C -0.240 175.809 176.094 -0.075 0.000 1.021 291 V CA -0.317 61.945 62.300 -0.065 0.000 0.847 291 V CB 1.046 32.832 31.823 -0.061 0.000 0.990 291 V HN 0.977 nan 8.190 nan 0.000 0.444 292 A N 4.157 126.914 122.820 -0.105 0.000 2.602 292 A HA 0.965 5.284 4.320 -0.001 0.000 0.290 292 A C -0.317 177.128 177.584 -0.232 0.000 1.114 292 A CA -0.218 51.742 52.037 -0.129 0.000 0.683 292 A CB 1.360 20.313 19.000 -0.078 0.000 1.281 292 A HN 1.245 nan 8.150 nan 0.000 0.416 293 A N 0.669 123.291 122.820 -0.330 0.000 2.332 293 A HA 0.694 5.013 4.320 -0.001 0.000 0.258 293 A C -2.484 174.782 177.584 -0.530 0.000 1.087 293 A CA -1.221 50.405 52.037 -0.686 0.000 0.802 293 A CB -0.669 17.641 19.000 -1.150 0.000 1.042 293 A HN 0.503 nan 8.150 nan 0.000 0.489 294 P HA 0.054 nan 4.420 nan 0.000 0.269 294 P C -0.678 176.587 177.300 -0.057 0.000 1.217 294 P CA -0.006 62.927 63.100 -0.277 0.000 0.783 294 P CB 0.364 31.921 31.700 -0.238 0.000 0.898 295 D N 0.950 121.365 120.400 0.026 0.000 2.801 295 D HA 0.070 4.709 4.640 -0.001 0.000 0.232 295 D C 0.418 176.810 176.300 0.153 0.000 1.128 295 D CA 0.530 54.585 54.000 0.091 0.000 1.003 295 D CB -0.566 40.266 40.800 0.053 0.000 1.110 295 D HN 0.354 nan 8.370 nan 0.000 0.477 296 T N -3.783 110.935 114.554 0.273 0.000 2.907 296 T HA 0.466 4.815 4.350 -0.001 0.000 0.290 296 T C 0.362 175.195 174.700 0.221 0.000 1.066 296 T CA -0.823 61.421 62.100 0.241 0.000 1.012 296 T CB 1.553 70.593 68.868 0.287 0.000 1.184 296 T HN -0.165 nan 8.240 nan 0.000 0.522 297 V N 1.702 121.664 119.914 0.081 0.000 3.032 297 V HA 0.069 4.188 4.120 -0.001 0.000 0.307 297 V C 0.426 176.438 176.094 -0.137 0.000 1.097 297 V CA -0.389 61.918 62.300 0.012 0.000 1.191 297 V CB -0.460 31.329 31.823 -0.056 0.000 0.964 297 V HN 0.857 nan 8.190 nan 0.000 0.494 298 Y N 6.542 126.697 120.300 -0.242 0.000 2.904 298 Y HA 0.048 4.597 4.550 -0.001 0.000 0.336 298 Y C -1.431 174.020 175.900 -0.749 0.000 1.263 298 Y CA -1.264 56.509 58.100 -0.545 0.000 1.547 298 Y CB 0.215 38.490 38.460 -0.307 0.000 1.272 298 Y HN 0.493 nan 8.280 nan 0.000 0.596 299 P HA -0.073 nan 4.420 nan 0.000 0.266 299 P C -0.708 176.291 177.300 -0.502 0.000 1.195 299 P CA 0.320 62.778 63.100 -1.070 0.000 0.768 299 P CB 0.333 31.219 31.700 -1.356 0.000 0.838 300 F N 1.225 120.998 119.950 -0.295 0.000 2.553 300 F HA 0.064 4.590 4.527 -0.001 0.000 0.356 300 F C 2.183 177.854 175.800 -0.214 0.000 1.142 300 F CA 0.584 58.480 58.000 -0.174 0.000 1.322 300 F CB -0.164 38.757 39.000 -0.131 0.000 1.126 300 F HN 0.451 nan 8.300 nan 0.000 0.599 301 A N 2.023 124.820 122.820 -0.039 0.000 1.894 301 A HA -0.311 4.008 4.320 -0.001 0.000 0.220 301 A C 2.150 179.433 177.584 -0.502 0.000 1.237 301 A CA 2.019 53.873 52.037 -0.306 0.000 0.660 301 A CB -0.757 18.073 19.000 -0.284 0.000 0.835 301 A HN 0.779 nan 8.150 nan 0.000 0.461 302 Q N -1.050 118.612 119.800 -0.230 0.000 2.308 302 Q HA -0.123 4.216 4.340 -0.001 0.000 0.209 302 Q C 1.966 177.956 176.000 -0.016 0.000 0.985 302 Q CA 1.489 57.250 55.803 -0.069 0.000 0.881 302 Q CB -0.619 28.127 28.738 0.013 0.000 0.917 302 Q HN 0.740 nan 8.270 nan 0.000 0.443 303 A N 0.125 122.921 122.820 -0.041 0.000 2.345 303 A HA 0.030 4.350 4.320 -0.001 0.000 0.225 303 A C 1.613 179.203 177.584 0.010 0.000 1.243 303 A CA -0.097 51.941 52.037 0.000 0.000 0.875 303 A CB 0.012 19.009 19.000 -0.004 0.000 0.929 303 A HN 0.251 nan 8.150 nan 0.000 0.502 304 E N -0.272 119.912 120.200 -0.025 0.000 2.077 304 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 304 E C 2.082 178.781 176.600 0.165 0.000 0.989 304 E CA 1.244 57.674 56.400 0.049 0.000 0.800 304 E CB -0.111 29.639 29.700 0.083 0.000 0.746 304 E HN 0.588 nan 8.360 nan 0.000 0.452 305 S N 0.688 116.483 115.700 0.158 0.000 2.353 305 S HA -0.155 4.314 4.470 -0.001 0.000 0.222 305 S C 2.223 176.900 174.600 0.128 0.000 1.035 305 S CA 1.681 59.970 58.200 0.148 0.000 1.025 305 S CB -0.204 63.078 63.200 0.137 0.000 0.902 305 S HN 0.273 nan 8.310 nan 0.000 0.440 306 V N -2.122 117.867 119.914 0.126 0.000 3.461 306 V HA 0.177 4.296 4.120 -0.001 0.000 0.267 306 V C 1.630 177.811 176.094 0.144 0.000 1.186 306 V CA 1.068 63.432 62.300 0.106 0.000 1.154 306 V CB -0.819 31.058 31.823 0.091 0.000 0.802 306 V HN 0.718 nan 8.190 nan 0.000 0.474 307 W N 0.516 121.792 121.300 -0.040 0.000 2.728 307 W HA 0.443 5.102 4.660 -0.001 0.000 0.270 307 W C 0.809 177.287 176.519 -0.069 0.000 1.150 307 W CA -0.240 57.063 57.345 -0.070 0.000 1.518 307 W CB 0.335 29.720 29.460 -0.124 0.000 1.069 307 W HN 0.088 nan 8.180 nan 0.000 0.590 308 L N 4.208 125.607 121.223 0.292 0.000 2.455 308 L HA 0.134 4.473 4.340 -0.001 0.000 0.272 308 L C -1.552 175.314 176.870 -0.008 0.000 1.174 308 L CA -1.694 53.238 54.840 0.153 0.000 0.869 308 L CB 0.011 42.219 42.059 0.249 0.000 1.130 308 L HN -0.171 nan 8.230 nan 0.000 0.474 309 P HA 0.102 nan 4.420 nan 0.000 0.271 309 P C -1.490 175.803 177.300 -0.012 0.000 1.216 309 P CA -0.322 62.727 63.100 -0.085 0.000 0.776 309 P CB 0.891 32.520 31.700 -0.120 0.000 0.881 310 N N 0.608 119.300 118.700 -0.013 0.000 2.761 310 N HA 0.278 5.017 4.740 -0.001 0.000 0.283 310 N C 0.882 176.424 175.510 0.052 0.000 1.377 310 N CA -0.960 52.134 53.050 0.074 0.000 0.791 310 N CB -0.092 38.469 38.487 0.124 0.000 1.540 310 N HN 0.227 nan 8.380 nan 0.000 0.539 311 F N -0.476 119.453 119.950 -0.036 0.000 2.147 311 F HA -0.000 4.526 4.527 -0.002 0.000 0.301 311 F C 1.449 177.223 175.800 -0.044 0.000 1.084 311 F CA 1.178 59.148 58.000 -0.051 0.000 1.268 311 F CB -0.729 38.232 39.000 -0.064 0.000 1.009 311 F HN 0.413 nan 8.300 nan 0.000 0.486 312 K N 0.389 120.171 120.400 -1.031 0.000 2.103 312 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 312 K C 1.695 178.094 176.600 -0.334 0.000 1.048 312 K CA 1.682 57.504 56.287 -0.774 0.000 0.930 312 K CB -0.414 31.634 32.500 -0.753 0.000 0.716 312 K HN 0.396 nan 8.250 nan 0.000 0.444 313 D N 0.184 120.441 120.400 -0.239 0.000 2.234 313 D HA -0.077 4.562 4.640 -0.001 0.000 0.205 313 D C 1.870 178.107 176.300 -0.105 0.000 0.962 313 D CA 0.839 54.750 54.000 -0.147 0.000 0.855 313 D CB 0.210 40.934 40.800 -0.127 0.000 0.951 313 D HN -0.012 nan 8.370 nan 0.000 0.500 314 V N 1.607 121.469 119.914 -0.086 0.000 2.488 314 V HA -0.158 3.962 4.120 -0.001 0.000 0.246 314 V C 2.504 178.572 176.094 -0.044 0.000 1.046 314 V CA 0.673 62.945 62.300 -0.047 0.000 1.053 314 V CB -0.053 31.763 31.823 -0.012 0.000 0.679 314 V HN 0.129 nan 8.190 nan 0.000 0.458 315 I N 0.562 121.097 120.570 -0.058 0.000 2.076 315 I HA -0.268 3.902 4.170 -0.001 0.000 0.237 315 I C 2.634 178.721 176.117 -0.051 0.000 1.059 315 I CA 2.120 63.392 61.300 -0.046 0.000 1.317 315 I CB -1.145 36.814 38.000 -0.069 0.000 1.037 315 I HN 0.509 nan 8.210 nan 0.000 0.398 316 E N 0.403 120.558 120.200 -0.075 0.000 2.097 316 E HA -0.245 4.104 4.350 -0.001 0.000 0.196 316 E C 1.996 178.570 176.600 -0.043 0.000 1.000 316 E CA 2.269 58.632 56.400 -0.061 0.000 0.804 316 E CB 0.077 29.729 29.700 -0.080 0.000 0.740 316 E HN 0.431 nan 8.360 nan 0.000 0.454 317 T N 0.227 114.753 114.554 -0.047 0.000 2.857 317 T HA 0.023 4.372 4.350 -0.001 0.000 0.266 317 T C 1.796 176.481 174.700 -0.025 0.000 1.048 317 T CA 0.940 63.018 62.100 -0.037 0.000 1.139 317 T CB -0.154 68.688 68.868 -0.045 0.000 0.874 317 T HN 0.348 nan 8.240 nan 0.000 0.455 318 A N 1.945 124.751 122.820 -0.024 0.000 1.902 318 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 318 A C 2.257 179.839 177.584 -0.005 0.000 1.181 318 A CA 1.446 53.474 52.037 -0.014 0.000 0.623 318 A CB -0.371 18.622 19.000 -0.012 0.000 0.818 318 A HN 0.422 nan 8.150 nan 0.000 0.443 319 K N -0.410 119.987 120.400 -0.006 0.000 2.025 319 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 319 K C 2.216 178.826 176.600 0.018 0.000 1.049 319 K CA 1.482 57.771 56.287 0.003 0.000 0.933 319 K CB -0.188 32.309 32.500 -0.005 0.000 0.714 319 K HN 0.445 nan 8.250 nan 0.000 0.438 320 K N 1.064 121.473 120.400 0.014 0.000 2.074 320 K HA -0.175 4.144 4.320 -0.001 0.000 0.209 320 K C 1.917 178.560 176.600 0.070 0.000 1.048 320 K CA 1.471 57.780 56.287 0.037 0.000 0.926 320 K CB 0.004 32.517 32.500 0.021 0.000 0.713 320 K HN -0.045 nan 8.250 nan 0.000 0.444 321 V N 0.773 120.708 119.914 0.034 0.000 2.548 321 V HA -0.211 3.908 4.120 -0.001 0.000 0.249 321 V C 2.270 178.408 176.094 0.075 0.000 1.055 321 V CA 1.385 63.701 62.300 0.027 0.000 1.065 321 V CB -0.313 31.495 31.823 -0.025 0.000 0.681 321 V HN 0.358 nan 8.190 nan 0.000 0.462 322 M N 0.748 120.380 119.600 0.054 0.000 2.229 322 M HA -0.018 4.462 4.480 -0.001 0.000 0.264 322 M C 1.191 177.534 176.300 0.071 0.000 1.063 322 M CA 1.531 56.862 55.300 0.052 0.000 1.114 322 M CB -0.433 32.183 32.600 0.028 0.000 1.387 322 M HN 0.292 nan 8.290 nan 0.000 0.420 323 N N -0.708 118.039 118.700 0.078 0.000 2.380 323 N HA 0.092 4.831 4.740 -0.001 0.000 0.255 323 N C -0.334 175.230 175.510 0.091 0.000 1.158 323 N CA -0.075 53.012 53.050 0.062 0.000 0.878 323 N CB -0.133 38.373 38.487 0.032 0.000 1.138 323 N HN 0.217 nan 8.380 nan 0.000 0.509 324 F N 0.000 119.944 119.950 -0.010 0.000 2.286 324 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 324 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 324 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574