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 3duf_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 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.025 19.000 0.041 0.000 0.831 2 Q N 0.763 120.578 119.800 0.025 0.000 2.293 2 Q HA 0.569 4.908 4.340 -0.002 0.000 0.263 2 Q C -0.291 175.713 176.000 0.007 0.000 1.002 2 Q CA 0.877 56.691 55.803 0.019 0.000 0.910 2 Q CB 0.746 29.493 28.738 0.016 0.000 1.185 2 Q HN 0.710 nan 8.270 nan 0.000 0.401 3 M N 0.901 120.498 119.600 -0.005 0.000 2.619 3 M HA 0.376 4.855 4.480 -0.002 0.000 0.297 3 M C 0.198 176.448 176.300 -0.084 0.000 1.229 3 M CA -0.890 54.396 55.300 -0.024 0.000 0.860 3 M CB 2.304 34.903 32.600 -0.001 0.000 1.741 3 M HN 0.485 nan 8.290 nan 0.000 0.462 4 T N -2.088 112.413 114.554 -0.089 0.000 2.881 4 T HA 0.390 4.739 4.350 -0.002 0.000 0.278 4 T C 0.836 175.462 174.700 -0.123 0.000 0.982 4 T CA -0.834 61.174 62.100 -0.154 0.000 0.989 4 T CB 1.297 70.113 68.868 -0.086 0.000 1.058 4 T HN 0.843 nan 8.240 nan 0.000 0.529 5 M N 0.486 119.998 119.600 -0.147 0.000 2.229 5 M HA -0.046 4.433 4.480 -0.002 0.000 0.264 5 M C 2.063 178.409 176.300 0.077 0.000 1.063 5 M CA 1.271 56.550 55.300 -0.034 0.000 1.114 5 M CB -0.324 32.262 32.600 -0.023 0.000 1.387 5 M HN 0.639 nan 8.290 nan 0.000 0.420 6 V N 0.353 120.317 119.914 0.084 0.000 2.515 6 V HA -0.265 3.854 4.120 -0.002 0.000 0.250 6 V C 1.832 177.926 176.094 0.000 0.000 1.058 6 V CA 1.887 64.208 62.300 0.035 0.000 1.064 6 V CB -0.352 31.403 31.823 -0.114 0.000 0.675 6 V HN 0.605 nan 8.190 nan 0.000 0.461 7 Q N 0.009 119.805 119.800 -0.007 0.000 2.123 7 Q HA -0.060 4.279 4.340 -0.002 0.000 0.199 7 Q C 2.395 178.394 176.000 -0.001 0.000 0.966 7 Q CA 1.594 57.392 55.803 -0.009 0.000 0.845 7 Q CB -0.392 28.339 28.738 -0.012 0.000 0.907 7 Q HN 0.732 nan 8.270 nan 0.000 0.439 8 A N 1.153 123.977 122.820 0.006 0.000 1.933 8 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 8 A C 2.016 179.594 177.584 -0.010 0.000 1.175 8 A CA 0.982 53.023 52.037 0.007 0.000 0.628 8 A CB -0.416 18.599 19.000 0.024 0.000 0.814 8 A HN 0.220 nan 8.150 nan 0.000 0.444 9 I N 0.289 120.871 120.570 0.020 0.000 2.142 9 I HA -0.191 3.978 4.170 -0.002 0.000 0.240 9 I C 2.533 178.627 176.117 -0.040 0.000 1.078 9 I CA 2.144 63.449 61.300 0.007 0.000 1.343 9 I CB -1.920 36.136 38.000 0.093 0.000 1.046 9 I HN 0.269 nan 8.210 nan 0.000 0.405 10 T N 0.174 114.715 114.554 -0.021 0.000 2.746 10 T HA -0.201 4.148 4.350 -0.002 0.000 0.267 10 T C 1.641 176.329 174.700 -0.019 0.000 1.039 10 T CA 1.720 63.808 62.100 -0.021 0.000 1.142 10 T CB -0.327 68.534 68.868 -0.010 0.000 0.866 10 T HN 0.267 nan 8.240 nan 0.000 0.444 11 D N 1.251 121.640 120.400 -0.019 0.000 2.117 11 D HA -0.017 4.622 4.640 -0.002 0.000 0.197 11 D C 2.218 178.486 176.300 -0.053 0.000 0.987 11 D CA 1.175 55.165 54.000 -0.017 0.000 0.829 11 D CB -0.354 40.441 40.800 -0.008 0.000 0.961 11 D HN 0.353 nan 8.370 nan 0.000 0.460 12 A N -0.123 122.638 122.820 -0.099 0.000 1.969 12 A HA -0.053 4.266 4.320 -0.002 0.000 0.218 12 A C 2.393 179.886 177.584 -0.152 0.000 1.169 12 A CA 0.829 52.770 52.037 -0.161 0.000 0.635 12 A CB -0.589 18.279 19.000 -0.221 0.000 0.810 12 A HN 0.359 nan 8.150 nan 0.000 0.445 13 L N -1.552 119.596 121.223 -0.124 0.000 2.131 13 L HA -0.057 4.282 4.340 -0.002 0.000 0.206 13 L C 2.738 179.546 176.870 -0.104 0.000 1.087 13 L CA 1.184 55.948 54.840 -0.127 0.000 0.767 13 L CB -0.416 41.580 42.059 -0.104 0.000 0.917 13 L HN 0.412 nan 8.230 nan 0.000 0.441 14 R N 0.758 121.246 120.500 -0.019 0.000 2.081 14 R HA -0.157 4.181 4.340 -0.002 0.000 0.235 14 R C 2.308 178.620 176.300 0.020 0.000 1.131 14 R CA 1.490 57.646 56.100 0.094 0.000 0.960 14 R CB -0.198 30.192 30.300 0.151 0.000 0.856 14 R HN 0.259 nan 8.270 nan 0.000 0.436 15 I N 0.875 121.431 120.570 -0.023 0.000 2.142 15 I HA -0.261 3.908 4.170 -0.002 0.000 0.240 15 I C 2.183 178.245 176.117 -0.092 0.000 1.078 15 I CA 1.279 62.555 61.300 -0.040 0.000 1.343 15 I CB -0.259 37.703 38.000 -0.062 0.000 1.046 15 I HN 0.201 nan 8.210 nan 0.000 0.405 16 E N 0.536 120.654 120.200 -0.136 0.000 2.204 16 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 16 E C 2.295 178.772 176.600 -0.204 0.000 0.989 16 E CA 0.961 57.270 56.400 -0.151 0.000 0.824 16 E CB -0.115 29.491 29.700 -0.157 0.000 0.756 16 E HN 0.521 nan 8.360 nan 0.000 0.477 17 L N 0.421 121.442 121.223 -0.337 0.000 2.156 17 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 17 L C 2.386 178.958 176.870 -0.497 0.000 1.095 17 L CA 1.007 55.492 54.840 -0.590 0.000 0.770 17 L CB -0.054 41.252 42.059 -1.256 0.000 0.914 17 L HN 0.010 nan 8.230 nan 0.000 0.439 18 K N -0.355 119.879 120.400 -0.277 0.000 2.021 18 K HA -0.058 4.261 4.320 -0.002 0.000 0.205 18 K C 1.853 178.440 176.600 -0.023 0.000 1.047 18 K CA 1.151 57.422 56.287 -0.027 0.000 0.943 18 K CB -0.068 32.492 32.500 0.101 0.000 0.725 18 K HN 0.257 nan 8.250 nan 0.000 0.439 19 N N 0.979 119.654 118.700 -0.042 0.000 2.188 19 N HA -0.116 4.623 4.740 -0.002 0.000 0.184 19 N C 0.200 175.690 175.510 -0.034 0.000 1.018 19 N CA 1.016 54.048 53.050 -0.029 0.000 0.858 19 N CB -0.089 38.378 38.487 -0.034 0.000 0.989 19 N HN 0.127 nan 8.380 nan 0.000 0.426 20 D N 0.809 121.176 120.400 -0.055 0.000 2.460 20 D HA 0.174 4.813 4.640 -0.002 0.000 0.232 20 D C -1.698 174.582 176.300 -0.033 0.000 1.079 20 D CA -2.201 51.775 54.000 -0.040 0.000 0.864 20 D CB 1.715 42.490 40.800 -0.040 0.000 1.048 20 D HN -0.007 nan 8.370 nan 0.000 0.523 21 P HA -0.136 nan 4.420 nan 0.000 0.219 21 P C 0.780 178.116 177.300 0.061 0.000 1.146 21 P CA 0.631 63.742 63.100 0.017 0.000 0.808 21 P CB 0.571 32.283 31.700 0.020 0.000 0.779 22 N N -0.173 118.552 118.700 0.042 0.000 2.512 22 N HA -0.013 4.726 4.740 -0.002 0.000 0.183 22 N C 0.471 176.114 175.510 0.222 0.000 1.073 22 N CA 0.318 53.433 53.050 0.108 0.000 0.911 22 N CB -0.290 38.188 38.487 -0.014 0.000 0.964 22 N HN 0.102 nan 8.380 nan 0.000 0.447 23 V N 2.196 122.169 119.914 0.099 0.000 2.637 23 V HA 0.136 4.255 4.120 -0.002 0.000 0.296 23 V C 0.374 176.518 176.094 0.083 0.000 1.046 23 V CA 0.095 62.429 62.300 0.057 0.000 1.066 23 V CB 0.770 32.559 31.823 -0.055 0.000 0.968 23 V HN 0.026 nan 8.190 nan 0.000 0.483 24 L N 5.609 126.891 121.223 0.099 0.000 2.388 24 L HA 0.636 4.975 4.340 -0.002 0.000 0.264 24 L C -0.932 175.947 176.870 0.016 0.000 0.998 24 L CA -0.610 54.317 54.840 0.145 0.000 0.817 24 L CB 2.371 44.603 42.059 0.289 0.000 1.338 24 L HN 0.360 nan 8.230 nan 0.000 0.414 25 I N 3.129 123.689 120.570 -0.017 0.000 2.418 25 I HA 0.540 4.709 4.170 -0.002 0.000 0.287 25 I C -0.721 175.237 176.117 -0.266 0.000 1.008 25 I CA -0.349 60.829 61.300 -0.204 0.000 1.104 25 I CB 1.321 39.242 38.000 -0.131 0.000 1.264 25 I HN 0.481 nan 8.210 nan 0.000 0.438 26 F N 2.888 122.591 119.950 -0.411 0.000 2.711 26 F HA 0.959 5.485 4.527 -0.001 0.000 0.313 26 F C -0.041 175.574 175.800 -0.309 0.000 1.141 26 F CA -0.748 56.904 58.000 -0.580 0.000 0.941 26 F CB 1.792 40.093 39.000 -1.165 0.000 1.349 26 F HN 0.707 nan 8.300 nan 0.000 0.464 27 G N 0.416 109.221 108.800 0.008 0.000 2.352 27 G HA2 0.296 4.255 3.960 -0.002 0.000 0.283 27 G HA3 0.296 4.255 3.960 -0.002 0.000 0.283 27 G C -2.175 172.738 174.900 0.021 0.000 1.308 27 G CA -1.148 43.968 45.100 0.028 0.000 0.892 27 G HN 0.841 nan 8.290 nan 0.000 0.504 28 E N 1.441 121.654 120.200 0.022 0.000 2.217 28 E HA 0.397 4.745 4.350 -0.002 0.000 0.279 28 E C -0.480 176.124 176.600 0.007 0.000 1.068 28 E CA 0.149 56.561 56.400 0.020 0.000 0.882 28 E CB 0.534 30.246 29.700 0.020 0.000 1.039 28 E HN 0.458 nan 8.360 nan 0.000 0.418 29 D N 1.720 122.126 120.400 0.009 0.000 2.945 29 D HA -0.166 4.473 4.640 -0.002 0.000 0.225 29 D C 0.792 177.085 176.300 -0.011 0.000 1.158 29 D CA 1.020 55.020 54.000 0.000 0.000 0.805 29 D CB -1.474 39.321 40.800 -0.007 0.000 1.098 29 D HN 0.394 nan 8.370 nan 0.000 0.426 30 V N -3.430 116.477 119.914 -0.012 0.000 3.647 30 V HA 0.421 4.540 4.120 -0.002 0.000 0.279 30 V C 1.752 177.844 176.094 -0.004 0.000 1.314 30 V CA 1.323 63.609 62.300 -0.023 0.000 1.125 30 V CB 0.796 32.588 31.823 -0.051 0.000 0.907 30 V HN 0.193 nan 8.190 nan 0.000 0.434 31 G N 0.997 109.808 108.800 0.019 0.000 2.542 31 G HA2 0.050 4.008 3.960 -0.002 0.000 0.211 31 G HA3 0.050 4.008 3.960 -0.002 0.000 0.211 31 G C 1.201 176.121 174.900 0.034 0.000 1.702 31 G CA 0.934 46.061 45.100 0.045 0.000 0.935 31 G HN 0.222 nan 8.290 nan 0.000 0.509 32 V N 1.566 121.500 119.914 0.033 0.000 2.515 32 V HA -0.148 3.971 4.120 -0.002 0.000 0.250 32 V C 2.531 178.630 176.094 0.007 0.000 1.058 32 V CA 2.095 64.407 62.300 0.021 0.000 1.064 32 V CB -0.577 31.258 31.823 0.020 0.000 0.675 32 V HN 0.516 nan 8.190 nan 0.000 0.461 33 N N 0.199 118.901 118.700 0.002 0.000 2.300 33 N HA 0.024 4.763 4.740 -0.002 0.000 0.179 33 N C 1.432 176.930 175.510 -0.020 0.000 1.016 33 N CA 1.327 54.371 53.050 -0.011 0.000 0.876 33 N CB 0.176 38.653 38.487 -0.016 0.000 0.979 33 N HN 0.461 nan 8.380 nan 0.000 0.432 34 G N -1.614 107.177 108.800 -0.015 0.000 2.159 34 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.256 34 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.256 34 G C 0.547 175.424 174.900 -0.039 0.000 0.977 34 G CA 0.415 45.502 45.100 -0.021 0.000 0.652 34 G HN 1.100 nan 8.290 nan 0.000 0.531 35 G N -2.707 106.064 108.800 -0.047 0.000 2.707 35 G HA2 0.147 4.106 3.960 -0.002 0.000 0.686 35 G HA3 0.147 4.106 3.960 -0.002 0.000 0.686 35 G C 0.719 175.541 174.900 -0.130 0.000 1.315 35 G CA 0.067 45.126 45.100 -0.069 0.000 0.832 35 G HN 1.296 nan 8.290 nan 0.000 0.573 36 V N -0.235 119.557 119.914 -0.203 0.000 2.407 36 V HA -0.012 4.107 4.120 -0.002 0.000 0.248 36 V C 1.931 177.600 176.094 -0.709 0.000 1.055 36 V CA 2.643 64.669 62.300 -0.458 0.000 1.049 36 V CB -0.605 30.839 31.823 -0.631 0.000 0.662 36 V HN 0.575 nan 8.190 nan 0.000 0.455 37 F N -0.583 119.285 119.950 -0.138 0.000 2.735 37 F HA 0.484 5.010 4.527 -0.002 0.000 0.304 37 F C 0.910 176.561 175.800 -0.248 0.000 1.119 37 F CA -0.724 57.141 58.000 -0.225 0.000 1.280 37 F CB 0.243 38.969 39.000 -0.456 0.000 0.994 37 F HN -0.123 nan 8.300 nan 0.000 0.520 38 R N -0.239 120.217 120.500 -0.074 0.000 3.525 38 R HA -0.230 4.109 4.340 -0.002 0.000 0.276 38 R C 1.140 177.397 176.300 -0.072 0.000 1.116 38 R CA 0.647 56.709 56.100 -0.064 0.000 0.745 38 R CB -2.297 27.973 30.300 -0.051 0.000 1.185 38 R HN 0.442 nan 8.270 nan 0.000 0.454 39 A N -0.106 122.666 122.820 -0.080 0.000 1.970 39 A HA -0.052 4.267 4.320 -0.002 0.000 0.216 39 A C 1.739 179.300 177.584 -0.039 0.000 1.170 39 A CA 1.619 53.612 52.037 -0.074 0.000 0.645 39 A CB -0.054 18.911 19.000 -0.059 0.000 0.816 39 A HN 0.479 nan 8.150 nan 0.000 0.447 40 T N -1.751 112.784 114.554 -0.032 0.000 3.223 40 T HA 0.265 4.614 4.350 -0.002 0.000 0.259 40 T C 0.233 174.932 174.700 -0.001 0.000 1.015 40 T CA -0.008 62.082 62.100 -0.017 0.000 0.908 40 T CB -0.278 68.576 68.868 -0.024 0.000 1.054 40 T HN 0.506 nan 8.240 nan 0.000 0.567 41 E N 0.842 121.036 120.200 -0.010 0.000 2.376 41 E HA 0.383 4.732 4.350 -0.002 0.000 0.266 41 E C 1.421 178.025 176.600 0.007 0.000 1.009 41 E CA 0.904 57.301 56.400 -0.005 0.000 0.902 41 E CB -0.361 29.329 29.700 -0.016 0.000 0.972 41 E HN 0.436 nan 8.360 nan 0.000 0.439 42 G N 3.862 112.666 108.800 0.008 0.000 2.253 42 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.251 42 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.251 42 G C 0.814 175.724 174.900 0.017 0.000 0.998 42 G CA 0.448 45.549 45.100 0.002 0.000 0.621 42 G HN 0.532 nan 8.290 nan 0.000 0.524 43 L N 0.049 121.311 121.223 0.066 0.000 2.017 43 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 43 L C 2.846 179.818 176.870 0.170 0.000 1.073 43 L CA 2.219 57.159 54.840 0.166 0.000 0.745 43 L CB -0.628 41.537 42.059 0.176 0.000 0.894 43 L HN 0.489 nan 8.230 nan 0.000 0.432 44 Q N 0.339 120.207 119.800 0.113 0.000 2.096 44 Q HA -0.230 4.109 4.340 -0.002 0.000 0.204 44 Q C 2.202 178.239 176.000 0.062 0.000 0.982 44 Q CA 1.861 57.730 55.803 0.110 0.000 0.850 44 Q CB -0.106 28.684 28.738 0.086 0.000 0.901 44 Q HN 0.513 nan 8.270 nan 0.000 0.422 45 A N 0.268 123.099 122.820 0.018 0.000 2.121 45 A HA -0.183 4.135 4.320 -0.002 0.000 0.218 45 A C 1.743 179.281 177.584 -0.076 0.000 1.154 45 A CA 1.498 53.524 52.037 -0.019 0.000 0.679 45 A CB -0.319 18.666 19.000 -0.024 0.000 0.795 45 A HN 0.616 nan 8.150 nan 0.000 0.458 46 E N -2.099 118.014 120.200 -0.144 0.000 2.290 46 E HA 0.081 4.429 4.350 -0.002 0.000 0.199 46 E C 0.618 176.931 176.600 -0.479 0.000 0.912 46 E CA 0.207 56.387 56.400 -0.367 0.000 0.924 46 E CB 0.155 29.504 29.700 -0.585 0.000 0.901 46 E HN 0.535 nan 8.360 nan 0.000 0.487 47 F N 0.438 120.402 119.950 0.024 0.000 2.704 47 F HA 0.381 4.907 4.527 -0.002 0.000 0.304 47 F C 0.776 176.601 175.800 0.043 0.000 1.094 47 F CA 0.655 58.675 58.000 0.033 0.000 1.275 47 F CB 1.384 40.405 39.000 0.036 0.000 1.073 47 F HN 0.093 nan 8.300 nan 0.000 0.586 48 G N 0.878 109.776 108.800 0.163 0.000 2.692 48 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.686 48 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.686 48 G C 0.398 175.383 174.900 0.142 0.000 1.243 48 G CA -0.212 44.962 45.100 0.122 0.000 0.782 48 G HN 0.272 nan 8.290 nan 0.000 0.625 49 E N -0.056 120.205 120.200 0.103 0.000 2.268 49 E HA -0.143 4.206 4.350 -0.002 0.000 0.195 49 E C 2.003 178.667 176.600 0.106 0.000 0.995 49 E CA 1.344 57.815 56.400 0.119 0.000 0.836 49 E CB -0.034 29.704 29.700 0.064 0.000 0.763 49 E HN 0.621 nan 8.360 nan 0.000 0.491 50 D N -0.353 120.079 120.400 0.054 0.000 2.371 50 D HA -0.135 4.503 4.640 -0.002 0.000 0.221 50 D C 1.374 177.727 176.300 0.087 0.000 0.986 50 D CA 0.401 54.389 54.000 -0.020 0.000 0.899 50 D CB -0.021 40.771 40.800 -0.014 0.000 0.902 50 D HN 0.215 nan 8.370 nan 0.000 0.530 51 R N -0.351 120.276 120.500 0.213 0.000 2.453 51 R HA 0.252 4.591 4.340 -0.002 0.000 0.233 51 R C -0.267 176.222 176.300 0.315 0.000 0.895 51 R CA 0.029 56.282 56.100 0.256 0.000 1.028 51 R CB 2.004 32.411 30.300 0.178 0.000 1.255 51 R HN -0.032 nan 8.270 nan 0.000 0.571 52 V N 2.796 122.917 119.914 0.345 0.000 2.488 52 V HA 0.415 4.533 4.120 -0.002 0.000 0.293 52 V C -1.111 175.176 176.094 0.323 0.000 1.027 52 V CA -0.850 61.588 62.300 0.230 0.000 0.862 52 V CB 1.141 33.058 31.823 0.157 0.000 1.008 52 V HN 0.159 nan 8.190 nan 0.000 0.428 53 F N 0.804 120.808 119.950 0.091 0.000 2.662 53 F HA 0.734 5.260 4.527 -0.002 0.000 0.312 53 F C -0.516 175.330 175.800 0.077 0.000 1.113 53 F CA -1.264 56.770 58.000 0.058 0.000 0.951 53 F CB 1.114 40.120 39.000 0.009 0.000 1.344 53 F HN 0.326 nan 8.300 nan 0.000 0.462 54 D N 0.697 121.228 120.400 0.218 0.000 2.340 54 D HA 0.490 5.128 4.640 -0.002 0.000 0.251 54 D C -0.297 176.110 176.300 0.179 0.000 1.080 54 D CA 0.052 54.123 54.000 0.118 0.000 0.971 54 D CB 2.057 42.911 40.800 0.090 0.000 1.137 54 D HN 0.808 nan 8.370 nan 0.000 0.475 55 T N -2.540 112.078 114.554 0.108 0.000 2.887 55 T HA 0.574 4.923 4.350 -0.002 0.000 0.292 55 T C -2.778 171.958 174.700 0.060 0.000 1.087 55 T CA -1.761 60.402 62.100 0.105 0.000 1.009 55 T CB 1.174 70.098 68.868 0.093 0.000 1.203 55 T HN -0.035 nan 8.240 nan 0.000 0.518 56 P HA 0.222 nan 4.420 nan 0.000 0.270 56 P C -0.475 176.836 177.300 0.018 0.000 1.223 56 P CA -0.679 62.435 63.100 0.022 0.000 0.785 56 P CB 0.331 32.039 31.700 0.012 0.000 0.923 57 L N 1.856 123.082 121.223 0.005 0.000 2.536 57 L HA 0.395 4.734 4.340 -0.002 0.000 0.282 57 L C -0.498 176.364 176.870 -0.015 0.000 1.174 57 L CA 0.150 54.984 54.840 -0.009 0.000 0.989 57 L CB -1.164 40.881 42.059 -0.023 0.000 1.311 57 L HN 0.443 nan 8.230 nan 0.000 0.455 58 A N 3.129 125.947 122.820 -0.004 0.000 2.475 58 A HA 0.301 4.619 4.320 -0.002 0.000 0.300 58 A C 0.336 177.931 177.584 0.018 0.000 1.089 58 A CA -0.641 51.396 52.037 -0.001 0.000 0.948 58 A CB 0.562 19.564 19.000 0.003 0.000 1.508 58 A HN 0.680 nan 8.150 nan 0.000 0.385 59 E N 0.747 120.957 120.200 0.016 0.000 2.049 59 E HA -0.168 4.181 4.350 -0.002 0.000 0.198 59 E C 2.091 178.719 176.600 0.048 0.000 1.007 59 E CA 1.928 58.353 56.400 0.042 0.000 0.809 59 E CB -0.160 29.569 29.700 0.048 0.000 0.749 59 E HN 0.688 nan 8.360 nan 0.000 0.450 60 S N -0.380 115.341 115.700 0.036 0.000 2.380 60 S HA -0.190 4.278 4.470 -0.002 0.000 0.229 60 S C 2.048 176.670 174.600 0.037 0.000 1.043 60 S CA 1.632 59.853 58.200 0.035 0.000 1.038 60 S CB -0.743 62.472 63.200 0.025 0.000 0.872 60 S HN 0.442 nan 8.310 nan 0.000 0.456 61 G N 1.051 109.871 108.800 0.034 0.000 2.402 61 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.216 61 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.216 61 G C 1.408 176.342 174.900 0.055 0.000 1.162 61 G CA 0.789 45.908 45.100 0.032 0.000 0.777 61 G HN 0.580 nan 8.290 nan 0.000 0.539 62 I N 1.317 121.936 120.570 0.082 0.000 2.286 62 I HA -0.095 4.074 4.170 -0.002 0.000 0.248 62 I C 3.005 179.228 176.117 0.177 0.000 1.115 62 I CA 1.006 62.399 61.300 0.154 0.000 1.392 62 I CB -0.346 37.751 38.000 0.161 0.000 1.065 62 I HN 0.253 nan 8.210 nan 0.000 0.418 63 G N 0.343 109.210 108.800 0.112 0.000 2.403 63 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.216 63 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.216 63 G C 1.689 176.640 174.900 0.086 0.000 1.154 63 G CA 0.725 45.884 45.100 0.098 0.000 0.784 63 G HN 0.495 nan 8.290 nan 0.000 0.538 64 G N 0.377 109.215 108.800 0.064 0.000 2.511 64 G HA2 0.006 3.964 3.960 -0.002 0.000 0.217 64 G HA3 0.006 3.964 3.960 -0.002 0.000 0.217 64 G C 1.643 176.566 174.900 0.038 0.000 1.133 64 G CA 0.620 45.744 45.100 0.041 0.000 0.792 64 G HN 0.361 nan 8.290 nan 0.000 0.539 65 L N 0.967 122.220 121.223 0.049 0.000 2.109 65 L HA 0.291 4.630 4.340 -0.002 0.000 0.207 65 L C 3.044 179.955 176.870 0.068 0.000 1.086 65 L CA 1.726 56.570 54.840 0.008 0.000 0.760 65 L CB -0.353 41.671 42.059 -0.059 0.000 0.910 65 L HN 0.200 nan 8.230 nan 0.000 0.437 66 A N -0.335 122.604 122.820 0.198 0.000 1.898 66 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 66 A C 2.239 179.910 177.584 0.146 0.000 1.181 66 A CA 1.917 54.119 52.037 0.275 0.000 0.620 66 A CB -0.780 18.370 19.000 0.251 0.000 0.819 66 A HN 0.447 nan 8.150 nan 0.000 0.442 67 I N -0.323 120.301 120.570 0.090 0.000 2.142 67 I HA -0.218 3.950 4.170 -0.002 0.000 0.240 67 I C 2.754 178.887 176.117 0.027 0.000 1.078 67 I CA 1.230 62.558 61.300 0.048 0.000 1.343 67 I CB -0.759 37.256 38.000 0.024 0.000 1.046 67 I HN 0.401 nan 8.210 nan 0.000 0.405 68 G N 1.096 109.907 108.800 0.019 0.000 2.440 68 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.218 68 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.218 68 G C 1.724 176.649 174.900 0.041 0.000 1.154 68 G CA 0.596 45.697 45.100 0.002 0.000 0.767 68 G HN 0.269 nan 8.290 nan 0.000 0.552 69 L N 0.655 121.919 121.223 0.069 0.000 2.083 69 L HA -0.077 4.261 4.340 -0.002 0.000 0.209 69 L C 3.407 180.421 176.870 0.240 0.000 1.083 69 L CA 0.987 55.911 54.840 0.139 0.000 0.752 69 L CB -0.372 41.736 42.059 0.082 0.000 0.899 69 L HN 0.317 nan 8.230 nan 0.000 0.433 70 A N 0.094 123.005 122.820 0.152 0.000 1.933 70 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 70 A C 2.196 179.807 177.584 0.045 0.000 1.175 70 A CA 1.315 53.415 52.037 0.104 0.000 0.628 70 A CB -0.670 18.365 19.000 0.058 0.000 0.814 70 A HN 0.391 nan 8.150 nan 0.000 0.444 71 L N -0.852 120.386 121.223 0.025 0.000 2.362 71 L HA -0.116 4.222 4.340 -0.002 0.000 0.219 71 L C 1.555 178.465 176.870 0.067 0.000 1.134 71 L CA 0.638 55.478 54.840 0.000 0.000 0.807 71 L CB -0.231 41.754 42.059 -0.124 0.000 0.927 71 L HN 0.328 nan 8.230 nan 0.000 0.447 72 Q N -0.022 119.844 119.800 0.110 0.000 2.211 72 Q HA 0.202 4.541 4.340 -0.002 0.000 0.231 72 Q C 1.283 177.298 176.000 0.025 0.000 0.865 72 Q CA 0.528 56.406 55.803 0.124 0.000 0.997 72 Q CB 0.699 29.576 28.738 0.231 0.000 1.101 72 Q HN 0.465 nan 8.270 nan 0.000 0.468 73 G N 0.352 109.145 108.800 -0.012 0.000 2.184 73 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.264 73 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.264 73 G C 0.059 174.854 174.900 -0.174 0.000 0.975 73 G CA 0.093 45.118 45.100 -0.125 0.000 0.642 73 G HN 0.337 nan 8.290 nan 0.000 0.536 74 F N -0.322 119.646 119.950 0.030 0.000 2.375 74 F HA 0.643 5.169 4.527 -0.002 0.000 0.313 74 F C 1.329 177.158 175.800 0.049 0.000 1.176 74 F CA -0.362 57.667 58.000 0.048 0.000 1.142 74 F CB 0.769 39.814 39.000 0.075 0.000 1.275 74 F HN -0.028 nan 8.300 nan 0.000 0.544 75 R N 2.175 122.834 120.500 0.266 0.000 2.477 75 R HA 0.379 4.717 4.340 -0.002 0.000 0.285 75 R C -2.845 173.530 176.300 0.124 0.000 1.415 75 R CA -1.907 54.279 56.100 0.145 0.000 1.446 75 R CB 0.380 30.729 30.300 0.081 0.000 1.110 75 R HN 0.202 nan 8.270 nan 0.000 0.590 76 P HA 0.001 nan 4.420 nan 0.000 0.269 76 P C -0.805 176.424 177.300 -0.119 0.000 1.209 76 P CA -0.167 62.972 63.100 0.064 0.000 0.776 76 P CB 1.122 32.919 31.700 0.163 0.000 0.876 77 V N 3.795 123.513 119.914 -0.327 0.000 2.546 77 V HA 0.203 4.322 4.120 -0.002 0.000 0.260 77 V C -2.069 173.677 176.094 -0.581 0.000 0.933 77 V CA -1.429 60.663 62.300 -0.347 0.000 0.994 77 V CB 0.800 32.471 31.823 -0.254 0.000 1.160 77 V HN 0.566 nan 8.190 nan 0.000 0.523 78 P HA 0.250 nan 4.420 nan 0.000 0.273 78 P C -0.537 176.563 177.300 -0.334 0.000 1.250 78 P CA 0.050 62.691 63.100 -0.764 0.000 0.793 78 P CB 1.707 33.103 31.700 -0.507 0.000 1.011 79 E N 0.717 120.786 120.200 -0.219 0.000 2.275 79 E HA 0.438 4.787 4.350 -0.002 0.000 0.270 79 E C -1.111 175.488 176.600 -0.001 0.000 0.882 79 E CA -0.745 55.605 56.400 -0.084 0.000 0.758 79 E CB 1.335 30.988 29.700 -0.079 0.000 1.195 79 E HN 0.317 nan 8.360 nan 0.000 0.419 80 I N 4.464 125.068 120.570 0.057 0.000 2.321 80 I HA 0.097 4.266 4.170 -0.002 0.000 0.291 80 I C 1.506 177.698 176.117 0.125 0.000 0.998 80 I CA -0.319 61.055 61.300 0.124 0.000 1.227 80 I CB 1.655 39.760 38.000 0.175 0.000 1.368 80 I HN 0.733 nan 8.210 nan 0.000 0.466 81 Q N 4.488 124.381 119.800 0.155 0.000 2.173 81 Q HA -0.118 4.221 4.340 -0.002 0.000 0.208 81 Q C -0.605 175.284 176.000 -0.184 0.000 0.989 81 Q CA 1.837 57.675 55.803 0.059 0.000 0.872 81 Q CB 0.273 29.137 28.738 0.210 0.000 0.909 81 Q HN 0.540 nan 8.270 nan 0.000 0.420 82 F N -3.050 117.014 119.950 0.190 0.000 2.619 82 F HA 0.180 4.706 4.527 -0.002 0.000 0.308 82 F C -0.254 175.473 175.800 -0.122 0.000 1.097 82 F CA -0.984 56.959 58.000 -0.094 0.000 0.953 82 F CB 1.023 39.668 39.000 -0.591 0.000 1.287 82 F HN -0.176 nan 8.300 nan 0.000 0.446 83 F N 1.395 121.307 119.950 -0.063 0.000 2.502 83 F HA 0.115 4.641 4.527 -0.002 0.000 0.298 83 F C 1.975 177.608 175.800 -0.278 0.000 1.111 83 F CA 1.433 59.350 58.000 -0.139 0.000 1.445 83 F CB -0.432 38.491 39.000 -0.128 0.000 1.081 83 F HN 0.574 nan 8.300 nan 0.000 0.558 84 G N -0.647 107.903 108.800 -0.417 0.000 2.448 84 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.219 84 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.219 84 G C 1.166 175.754 174.900 -0.520 0.000 1.127 84 G CA 0.464 45.224 45.100 -0.567 0.000 0.766 84 G HN 0.314 nan 8.290 nan 0.000 0.552 85 F N 0.093 119.925 119.950 -0.196 0.000 2.773 85 F HA 0.257 4.783 4.527 -0.001 0.000 0.304 85 F C 2.054 177.725 175.800 -0.215 0.000 1.129 85 F CA -1.186 56.728 58.000 -0.143 0.000 1.378 85 F CB -0.318 38.659 39.000 -0.039 0.000 1.095 85 F HN 0.033 nan 8.300 nan 0.000 0.565 86 V N -0.576 119.125 119.914 -0.356 0.000 3.078 86 V HA -0.263 3.855 4.120 -0.002 0.000 0.265 86 V C 1.961 177.919 176.094 -0.227 0.000 1.122 86 V CA 1.574 63.628 62.300 -0.410 0.000 1.141 86 V CB -0.654 30.567 31.823 -1.005 0.000 0.735 86 V HN 0.273 nan 8.190 nan 0.000 0.498 87 Y N 0.545 120.774 120.300 -0.118 0.000 2.333 87 Y HA -0.114 4.435 4.550 -0.002 0.000 0.290 87 Y C 2.416 178.300 175.900 -0.026 0.000 1.144 87 Y CA 1.502 59.561 58.100 -0.067 0.000 1.228 87 Y CB -0.486 37.950 38.460 -0.040 0.000 0.985 87 Y HN 0.361 nan 8.280 nan 0.000 0.542 88 E N -0.858 119.426 120.200 0.141 0.000 2.216 88 E HA -0.061 4.288 4.350 -0.002 0.000 0.192 88 E C 1.748 178.383 176.600 0.058 0.000 0.988 88 E CA 0.541 56.993 56.400 0.086 0.000 0.834 88 E CB -0.025 29.714 29.700 0.065 0.000 0.772 88 E HN 0.200 nan 8.360 nan 0.000 0.479 89 V N 0.398 120.341 119.914 0.047 0.000 3.319 89 V HA 0.047 4.166 4.120 -0.002 0.000 0.317 89 V C 1.126 177.241 176.094 0.035 0.000 1.411 89 V CA 0.077 62.401 62.300 0.040 0.000 1.112 89 V CB -0.105 31.744 31.823 0.044 0.000 1.031 89 V HN 0.207 nan 8.190 nan 0.000 0.448 90 M N 0.484 120.108 119.600 0.040 0.000 2.108 90 M HA -0.214 4.265 4.480 -0.002 0.000 0.257 90 M C 1.848 178.170 176.300 0.037 0.000 1.071 90 M CA 2.517 57.841 55.300 0.041 0.000 1.093 90 M CB -1.116 31.525 32.600 0.069 0.000 1.345 90 M HN 0.585 nan 8.290 nan 0.000 0.403 91 D N -0.458 119.963 120.400 0.035 0.000 2.144 91 D HA -0.082 4.557 4.640 -0.002 0.000 0.200 91 D C 1.824 178.142 176.300 0.030 0.000 0.978 91 D CA 1.404 55.422 54.000 0.029 0.000 0.833 91 D CB 0.234 41.049 40.800 0.025 0.000 0.961 91 D HN 0.205 nan 8.370 nan 0.000 0.470 92 S N -0.735 114.985 115.700 0.034 0.000 2.406 92 S HA -0.004 4.464 4.470 -0.002 0.000 0.228 92 S C 1.958 176.583 174.600 0.041 0.000 1.020 92 S CA 0.419 58.641 58.200 0.037 0.000 0.965 92 S CB -0.058 63.167 63.200 0.043 0.000 0.798 92 S HN 0.332 nan 8.310 nan 0.000 0.488 93 I N 0.365 120.960 120.570 0.042 0.000 2.235 93 I HA -0.131 4.038 4.170 -0.002 0.000 0.241 93 I C 1.947 178.087 176.117 0.039 0.000 1.085 93 I CA 0.947 62.275 61.300 0.046 0.000 1.378 93 I CB -0.281 37.752 38.000 0.055 0.000 1.076 93 I HN 0.361 nan 8.210 nan 0.000 0.415 94 C N 0.297 119.617 119.300 0.033 0.000 2.527 94 C HA 0.183 4.641 4.460 -0.002 0.000 0.280 94 C C 2.628 177.628 174.990 0.018 0.000 1.353 94 C CA 0.368 59.401 59.018 0.024 0.000 1.749 94 C CB -1.140 26.614 27.740 0.023 0.000 2.088 94 C HN 0.614 nan 8.230 nan 0.000 0.508 95 G N -0.537 108.276 108.800 0.022 0.000 2.777 95 G HA2 0.068 4.027 3.960 -0.002 0.000 0.211 95 G HA3 0.068 4.027 3.960 -0.002 0.000 0.211 95 G C 1.561 176.477 174.900 0.027 0.000 1.149 95 G CA 0.552 45.664 45.100 0.021 0.000 0.785 95 G HN 0.438 nan 8.290 nan 0.000 0.536 96 Q N -0.381 119.437 119.800 0.030 0.000 2.243 96 Q HA 0.183 4.521 4.340 -0.002 0.000 0.167 96 Q C 2.565 178.590 176.000 0.041 0.000 0.619 96 Q CA 0.504 56.328 55.803 0.034 0.000 0.745 96 Q CB -1.039 27.716 28.738 0.029 0.000 1.071 96 Q HN 0.493 nan 8.270 nan 0.000 0.502 97 M N 0.116 119.742 119.600 0.042 0.000 2.195 97 M HA 0.033 4.512 4.480 -0.002 0.000 0.260 97 M C 1.799 178.133 176.300 0.056 0.000 1.066 97 M CA 2.231 57.561 55.300 0.050 0.000 1.089 97 M CB -0.459 32.171 32.600 0.051 0.000 1.377 97 M HN 0.097 nan 8.290 nan 0.000 0.411 98 A N 1.279 124.125 122.820 0.044 0.000 2.066 98 A HA -0.011 4.307 4.320 -0.002 0.000 0.218 98 A C 2.026 179.633 177.584 0.039 0.000 1.157 98 A CA 0.985 53.043 52.037 0.036 0.000 0.670 98 A CB -0.400 18.610 19.000 0.017 0.000 0.804 98 A HN 0.718 nan 8.150 nan 0.000 0.453 99 R N -0.818 119.712 120.500 0.051 0.000 2.437 99 R HA 0.327 4.665 4.340 -0.002 0.000 0.257 99 R C 1.018 177.410 176.300 0.152 0.000 0.927 99 R CA -0.289 55.859 56.100 0.081 0.000 1.078 99 R CB 0.101 30.434 30.300 0.055 0.000 1.161 99 R HN 0.312 nan 8.270 nan 0.000 0.529 100 I N 1.613 122.257 120.570 0.123 0.000 2.179 100 I HA -0.258 3.911 4.170 -0.002 0.000 0.242 100 I C 2.578 178.800 176.117 0.176 0.000 1.088 100 I CA 1.547 62.925 61.300 0.131 0.000 1.357 100 I CB -0.560 37.497 38.000 0.095 0.000 1.051 100 I HN 0.223 nan 8.210 nan 0.000 0.409 101 R N 0.062 120.673 120.500 0.185 0.000 2.073 101 R HA -0.257 4.082 4.340 -0.002 0.000 0.234 101 R C 2.615 179.026 176.300 0.184 0.000 1.134 101 R CA 1.896 58.108 56.100 0.188 0.000 0.952 101 R CB -0.622 29.781 30.300 0.172 0.000 0.850 101 R HN 0.301 nan 8.270 nan 0.000 0.433 102 Y N 1.236 121.574 120.300 0.063 0.000 2.145 102 Y HA -0.255 4.294 4.550 -0.002 0.000 0.286 102 Y C 2.524 178.455 175.900 0.050 0.000 1.145 102 Y CA 2.162 60.291 58.100 0.048 0.000 1.148 102 Y CB -0.366 38.116 38.460 0.038 0.000 0.981 102 Y HN 0.007 nan 8.280 nan 0.000 0.507 103 R N -0.097 120.557 120.500 0.256 0.000 2.103 103 R HA -0.162 4.177 4.340 -0.002 0.000 0.242 103 R C 1.484 177.803 176.300 0.032 0.000 1.142 103 R CA 2.056 58.231 56.100 0.126 0.000 0.960 103 R CB -0.664 29.740 30.300 0.172 0.000 0.858 103 R HN 0.543 nan 8.270 nan 0.000 0.439 104 T N -3.022 111.581 114.554 0.083 0.000 3.244 104 T HA 0.237 4.586 4.350 -0.002 0.000 0.254 104 T C 0.881 175.597 174.700 0.027 0.000 1.024 104 T CA 0.195 62.352 62.100 0.095 0.000 0.920 104 T CB 0.578 69.591 68.868 0.243 0.000 1.042 104 T HN 0.406 nan 8.240 nan 0.000 0.572 105 G N 0.923 109.700 108.800 -0.038 0.000 2.379 105 G HA2 0.052 4.011 3.960 -0.002 0.000 0.297 105 G HA3 0.052 4.011 3.960 -0.002 0.000 0.297 105 G C 1.125 176.015 174.900 -0.016 0.000 1.004 105 G CA 0.314 45.377 45.100 -0.061 0.000 0.921 105 G HN 1.831 nan 8.290 nan 0.000 0.511 106 G N -1.095 107.722 108.800 0.027 0.000 2.176 106 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.253 106 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.253 106 G C 1.175 176.087 174.900 0.020 0.000 0.979 106 G CA 1.307 46.430 45.100 0.038 0.000 0.641 106 G HN 1.409 nan 8.290 nan 0.000 0.530 107 R N -0.313 120.173 120.500 -0.023 0.000 2.073 107 R HA 0.226 4.565 4.340 -0.002 0.000 0.229 107 R C 0.672 176.806 176.300 -0.277 0.000 1.120 107 R CA 1.281 57.274 56.100 -0.178 0.000 0.967 107 R CB -0.249 29.895 30.300 -0.259 0.000 0.862 107 R HN 0.467 nan 8.270 nan 0.000 0.436 108 Y N -0.939 119.397 120.300 0.060 0.000 2.587 108 Y HA 0.414 4.963 4.550 -0.001 0.000 0.337 108 Y C -0.254 175.705 175.900 0.099 0.000 1.065 108 Y CA -0.783 57.333 58.100 0.027 0.000 1.126 108 Y CB 1.701 40.157 38.460 -0.006 0.000 1.279 108 Y HN 0.297 nan 8.280 nan 0.000 0.489 109 H N -1.613 117.584 119.070 0.212 0.000 3.017 109 H HA 0.637 5.192 4.556 -0.001 0.000 0.346 109 H C -1.616 173.780 175.328 0.113 0.000 1.286 109 H CA -1.349 54.777 56.048 0.129 0.000 1.120 109 H CB 1.137 30.948 29.762 0.082 0.000 1.860 109 H HN 0.394 nan 8.280 nan 0.000 0.542 110 M N 2.534 122.256 119.600 0.204 0.000 2.325 110 M HA 0.229 4.708 4.480 -0.002 0.000 0.305 110 M C -2.634 173.762 176.300 0.159 0.000 1.047 110 M CA -1.773 53.602 55.300 0.125 0.000 0.981 110 M CB 1.290 33.947 32.600 0.094 0.000 1.307 110 M HN 0.522 nan 8.290 nan 0.000 0.418 111 P HA 0.254 nan 4.420 nan 0.000 0.226 111 P C -0.517 176.832 177.300 0.083 0.000 1.783 111 P CA 0.297 63.487 63.100 0.151 0.000 0.980 111 P CB -0.385 31.426 31.700 0.186 0.000 1.967 112 I N 0.656 121.264 120.570 0.063 0.000 2.441 112 I HA 0.339 4.507 4.170 -0.002 0.000 0.295 112 I C 0.352 176.468 176.117 -0.002 0.000 0.994 112 I CA -0.394 60.924 61.300 0.029 0.000 1.144 112 I CB 2.077 40.101 38.000 0.041 0.000 1.314 112 I HN -0.102 nan 8.210 nan 0.000 0.445 113 T N 6.640 121.168 114.554 -0.044 0.000 2.840 113 T HA 0.553 4.902 4.350 -0.002 0.000 0.287 113 T C -0.273 174.382 174.700 -0.074 0.000 0.991 113 T CA -0.311 61.755 62.100 -0.057 0.000 0.964 113 T CB 1.009 69.815 68.868 -0.102 0.000 0.954 113 T HN 0.261 nan 8.240 nan 0.000 0.438 114 I N 3.617 124.172 120.570 -0.025 0.000 2.307 114 I HA 0.367 4.535 4.170 -0.002 0.000 0.289 114 I C 0.638 176.770 176.117 0.025 0.000 1.021 114 I CA -0.666 60.624 61.300 -0.018 0.000 1.224 114 I CB 0.919 38.935 38.000 0.026 0.000 1.376 114 I HN 0.294 nan 8.210 nan 0.000 0.470 115 R N 3.919 124.426 120.500 0.012 0.000 2.357 115 R HA 0.591 4.930 4.340 -0.002 0.000 0.296 115 R C -0.426 175.918 176.300 0.073 0.000 1.052 115 R CA -0.207 55.949 56.100 0.093 0.000 0.988 115 R CB 1.514 31.847 30.300 0.055 0.000 1.025 115 R HN 0.542 nan 8.270 nan 0.000 0.469 116 S N 3.139 118.880 115.700 0.068 0.000 2.582 116 S HA 0.332 4.801 4.470 -0.002 0.000 0.287 116 S C -2.831 171.779 174.600 0.016 0.000 1.146 116 S CA -1.164 57.064 58.200 0.048 0.000 0.941 116 S CB 1.638 64.905 63.200 0.111 0.000 1.115 116 S HN 0.383 nan 8.310 nan 0.000 0.458 117 P HA 0.637 nan 4.420 nan 0.000 0.284 117 P C -1.055 176.319 177.300 0.122 0.000 1.258 117 P CA -0.361 62.725 63.100 -0.023 0.000 0.824 117 P CB 0.694 32.314 31.700 -0.134 0.000 1.038 118 F N -1.853 117.922 119.950 -0.292 0.000 2.985 118 F HA 0.803 5.329 4.527 -0.002 0.000 0.322 118 F C -0.368 175.104 175.800 -0.545 0.000 1.187 118 F CA -0.699 57.144 58.000 -0.262 0.000 0.910 118 F CB 0.374 39.259 39.000 -0.192 0.000 1.411 118 F HN 0.790 nan 8.300 nan 0.000 0.492 119 G N -0.468 107.865 108.800 -0.777 0.000 2.663 119 G HA2 0.488 4.446 3.960 -0.002 0.000 0.686 119 G HA3 0.488 4.446 3.960 -0.002 0.000 0.686 119 G C -0.609 174.010 174.900 -0.468 0.000 1.246 119 G CA -0.276 44.216 45.100 -1.014 0.000 0.795 119 G HN 1.946 nan 8.290 nan 0.000 0.627 120 G N -1.648 107.100 108.800 -0.086 0.000 2.667 120 G HA2 0.909 4.868 3.960 -0.002 0.000 0.310 120 G HA3 0.909 4.868 3.960 -0.002 0.000 0.310 120 G C 1.067 176.047 174.900 0.134 0.000 1.259 120 G CA 0.725 45.904 45.100 0.131 0.000 1.019 120 G HN 2.535 nan 8.290 nan 0.000 0.496 121 G N -2.689 106.176 108.800 0.108 0.000 2.205 121 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.180 121 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.180 121 G C 0.567 175.405 174.900 -0.102 0.000 1.004 121 G CA 0.778 45.885 45.100 0.012 0.000 0.670 121 G HN 1.981 nan 8.290 nan 0.000 0.496 122 V N -3.619 116.250 119.914 -0.076 0.000 3.166 122 V HA 0.476 4.595 4.120 -0.002 0.000 0.332 122 V C 0.823 176.916 176.094 -0.001 0.000 1.434 122 V CA 0.104 62.360 62.300 -0.074 0.000 1.121 122 V CB -0.750 31.097 31.823 0.039 0.000 1.062 122 V HN 0.697 nan 8.190 nan 0.000 0.489 123 H N 1.279 120.397 119.070 0.081 0.000 2.750 123 H HA -0.131 4.424 4.556 -0.002 0.000 0.327 123 H C 0.782 176.127 175.328 0.028 0.000 1.199 123 H CA 1.223 57.308 56.048 0.061 0.000 1.149 123 H CB -1.888 27.906 29.762 0.053 0.000 1.543 123 H HN 0.918 nan 8.280 nan 0.000 0.427 124 T N -1.050 113.570 114.554 0.110 0.000 2.881 124 T HA 0.602 4.951 4.350 -0.002 0.000 0.278 124 T C -1.470 173.142 174.700 -0.148 0.000 0.982 124 T CA -1.434 60.639 62.100 -0.045 0.000 0.989 124 T CB 2.678 71.486 68.868 -0.101 0.000 1.058 124 T HN 0.124 nan 8.240 nan 0.000 0.529 125 P HA 0.197 nan 4.420 nan 0.000 0.277 125 P C -0.118 176.999 177.300 -0.304 0.000 1.276 125 P CA -0.591 62.308 63.100 -0.335 0.000 0.788 125 P CB 0.410 31.854 31.700 -0.426 0.000 1.114 126 E N -0.115 119.991 120.200 -0.156 0.000 2.442 126 E HA -0.021 4.327 4.350 -0.002 0.000 0.262 126 E C 0.351 176.965 176.600 0.024 0.000 1.004 126 E CA 0.030 56.380 56.400 -0.084 0.000 0.928 126 E CB -0.143 29.518 29.700 -0.065 0.000 0.937 126 E HN 0.389 nan 8.360 nan 0.000 0.446 127 L N 2.993 124.194 121.223 -0.037 0.000 4.232 127 L HA -0.307 4.031 4.340 -0.002 0.000 0.415 127 L C 0.228 176.938 176.870 -0.265 0.000 1.168 127 L CA 0.417 55.207 54.840 -0.083 0.000 0.966 127 L CB -1.312 40.769 42.059 0.037 0.000 2.052 127 L HN 0.709 nan 8.230 nan 0.000 0.887 128 H N -2.824 115.945 119.070 -0.501 0.000 2.545 128 H HA 0.205 4.759 4.556 -0.002 0.000 0.283 128 H C 1.879 176.947 175.328 -0.433 0.000 0.997 128 H CA 1.153 56.792 56.048 -0.683 0.000 1.269 128 H CB 0.402 29.653 29.762 -0.852 0.000 1.451 128 H HN 0.188 nan 8.280 nan 0.000 0.508 129 S N 0.424 115.892 115.700 -0.387 0.000 2.575 129 S HA 0.025 4.494 4.470 -0.002 0.000 0.215 129 S C -0.074 174.125 174.600 -0.669 0.000 0.966 129 S CA -0.113 57.759 58.200 -0.546 0.000 0.911 129 S CB -0.012 62.779 63.200 -0.682 0.000 0.780 129 S HN 0.331 nan 8.310 nan 0.000 0.514 130 D N 2.110 122.177 120.400 -0.556 0.000 2.515 130 D HA 0.053 4.692 4.640 -0.002 0.000 0.232 130 D C -0.150 176.167 176.300 0.028 0.000 1.157 130 D CA 0.879 54.717 54.000 -0.271 0.000 0.871 130 D CB 0.396 41.097 40.800 -0.165 0.000 1.200 130 D HN -0.050 nan 8.370 nan 0.000 0.466 131 S N 1.240 117.038 115.700 0.164 0.000 2.528 131 S HA 0.293 4.761 4.470 -0.002 0.000 0.303 131 S C 0.475 175.189 174.600 0.190 0.000 1.123 131 S CA -0.553 57.812 58.200 0.275 0.000 1.138 131 S CB 0.051 63.453 63.200 0.337 0.000 0.984 131 S HN 0.282 nan 8.310 nan 0.000 0.474 132 L N 3.039 124.376 121.223 0.191 0.000 2.965 132 L HA 0.219 4.558 4.340 -0.002 0.000 0.254 132 L C 2.155 179.163 176.870 0.229 0.000 1.220 132 L CA -0.187 54.747 54.840 0.156 0.000 1.023 132 L CB -0.019 42.003 42.059 -0.061 0.000 1.355 132 L HN 0.551 nan 8.230 nan 0.000 0.545 133 E N 0.832 121.093 120.200 0.101 0.000 2.160 133 E HA -0.197 4.151 4.350 -0.002 0.000 0.195 133 E C 1.810 178.423 176.600 0.021 0.000 0.991 133 E CA 1.594 57.982 56.400 -0.020 0.000 0.810 133 E CB -0.271 29.351 29.700 -0.130 0.000 0.742 133 E HN 0.427 nan 8.360 nan 0.000 0.466 134 G N 1.515 110.348 108.800 0.055 0.000 2.470 134 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.220 134 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.220 134 G C 1.744 176.671 174.900 0.045 0.000 1.121 134 G CA 0.688 45.813 45.100 0.041 0.000 0.766 134 G HN 0.202 nan 8.290 nan 0.000 0.553 135 L N 0.618 121.882 121.223 0.069 0.000 2.023 135 L HA -0.052 4.287 4.340 -0.002 0.000 0.205 135 L C 3.070 179.971 176.870 0.053 0.000 1.073 135 L CA 1.230 56.108 54.840 0.063 0.000 0.745 135 L CB -0.736 41.362 42.059 0.065 0.000 0.900 135 L HN 0.229 nan 8.230 nan 0.000 0.435 136 V N -2.668 117.292 119.914 0.076 0.000 2.759 136 V HA -0.048 4.071 4.120 -0.002 0.000 0.256 136 V C 2.451 178.555 176.094 0.016 0.000 1.080 136 V CA 1.299 63.636 62.300 0.062 0.000 1.101 136 V CB -1.112 30.778 31.823 0.113 0.000 0.698 136 V HN 0.313 nan 8.190 nan 0.000 0.477 137 A N -0.230 122.589 122.820 -0.001 0.000 2.121 137 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 137 A C 2.160 179.732 177.584 -0.020 0.000 1.154 137 A CA 1.474 53.493 52.037 -0.030 0.000 0.679 137 A CB -0.454 18.515 19.000 -0.052 0.000 0.795 137 A HN 0.674 nan 8.150 nan 0.000 0.458 138 Q N -1.209 118.588 119.800 -0.005 0.000 2.360 138 Q HA 0.028 4.367 4.340 -0.002 0.000 0.202 138 Q C 0.276 176.269 176.000 -0.011 0.000 0.915 138 Q CA 0.036 55.834 55.803 -0.007 0.000 0.943 138 Q CB 0.251 28.991 28.738 0.003 0.000 1.064 138 Q HN 0.599 nan 8.270 nan 0.000 0.511 139 Q N 2.474 122.268 119.800 -0.009 0.000 2.360 139 Q HA 0.182 4.521 4.340 -0.002 0.000 0.254 139 Q C -2.415 173.570 176.000 -0.026 0.000 0.975 139 Q CA -2.512 53.282 55.803 -0.015 0.000 0.912 139 Q CB 0.849 29.586 28.738 -0.002 0.000 1.212 139 Q HN -0.059 nan 8.270 nan 0.000 0.452 140 P HA 0.193 nan 4.420 nan 0.000 0.268 140 P C 0.276 177.547 177.300 -0.048 0.000 1.205 140 P CA 0.683 63.753 63.100 -0.050 0.000 0.771 140 P CB 1.051 32.706 31.700 -0.074 0.000 0.858 141 G N 0.998 109.782 108.800 -0.027 0.000 2.184 141 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.206 141 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.206 141 G C -0.275 174.630 174.900 0.007 0.000 0.995 141 G CA -0.334 44.762 45.100 -0.007 0.000 0.651 141 G HN 0.470 nan 8.290 nan 0.000 0.511 142 L N -0.068 121.155 121.223 -0.000 0.000 2.319 142 L HA 0.738 5.077 4.340 -0.002 0.000 0.267 142 L C -0.040 176.826 176.870 -0.006 0.000 1.011 142 L CA -1.075 53.767 54.840 0.004 0.000 0.818 142 L CB 2.075 44.137 42.059 0.006 0.000 1.316 142 L HN -0.043 nan 8.230 nan 0.000 0.432 143 K N 1.376 121.773 120.400 -0.006 0.000 2.426 143 K HA 0.586 4.905 4.320 -0.002 0.000 0.254 143 K C -1.556 175.028 176.600 -0.027 0.000 0.936 143 K CA -0.651 55.627 56.287 -0.015 0.000 0.801 143 K CB 2.714 35.212 32.500 -0.004 0.000 1.139 143 K HN 0.191 nan 8.250 nan 0.000 0.424 144 V N 3.506 123.387 119.914 -0.056 0.000 2.357 144 V HA 0.319 4.438 4.120 -0.002 0.000 0.284 144 V C -0.357 175.674 176.094 -0.106 0.000 1.018 144 V CA -0.908 61.333 62.300 -0.097 0.000 0.841 144 V CB 1.522 33.264 31.823 -0.134 0.000 0.991 144 V HN 0.447 nan 8.190 nan 0.000 0.437 145 V N 6.548 126.403 119.914 -0.098 0.000 2.459 145 V HA 0.575 4.694 4.120 -0.002 0.000 0.295 145 V C -0.276 175.684 176.094 -0.224 0.000 1.029 145 V CA -0.433 61.815 62.300 -0.087 0.000 0.874 145 V CB 1.959 33.814 31.823 0.054 0.000 0.985 145 V HN 0.727 nan 8.190 nan 0.000 0.438 146 I N 6.770 127.238 120.570 -0.170 0.000 2.503 146 I HA 0.373 4.542 4.170 -0.002 0.000 0.282 146 I C -2.578 173.496 176.117 -0.073 0.000 1.059 146 I CA -1.564 59.634 61.300 -0.170 0.000 1.081 146 I CB 2.506 40.502 38.000 -0.007 0.000 1.210 146 I HN 0.441 nan 8.210 nan 0.000 0.450 147 P HA 0.231 nan 4.420 nan 0.000 0.281 147 P C 0.156 177.471 177.300 0.024 0.000 1.249 147 P CA -0.383 62.703 63.100 -0.022 0.000 0.810 147 P CB 1.834 33.527 31.700 -0.010 0.000 1.008 148 S N -0.926 114.821 115.700 0.078 0.000 2.666 148 S HA 0.192 4.661 4.470 -0.002 0.000 0.239 148 S C 0.527 175.243 174.600 0.192 0.000 1.031 148 S CA -0.023 58.230 58.200 0.089 0.000 1.015 148 S CB -0.480 62.760 63.200 0.067 0.000 0.981 148 S HN 0.672 nan 8.310 nan 0.000 0.547 149 T N -1.984 112.692 114.554 0.203 0.000 2.883 149 T HA 0.602 4.950 4.350 -0.002 0.000 0.301 149 T C -2.848 171.935 174.700 0.139 0.000 1.158 149 T CA -1.624 60.638 62.100 0.269 0.000 1.007 149 T CB 1.496 70.548 68.868 0.306 0.000 1.186 149 T HN -0.301 nan 8.240 nan 0.000 0.499 150 P HA -0.078 nan 4.420 nan 0.000 0.215 150 P C 0.997 178.382 177.300 0.141 0.000 1.153 150 P CA 0.876 63.985 63.100 0.014 0.000 0.853 150 P CB -0.127 31.518 31.700 -0.091 0.000 0.788 151 Y N 0.745 121.101 120.300 0.095 0.000 2.181 151 Y HA -0.205 4.344 4.550 -0.002 0.000 0.288 151 Y C 1.851 177.887 175.900 0.226 0.000 1.146 151 Y CA 1.710 59.908 58.100 0.164 0.000 1.164 151 Y CB -0.623 37.895 38.460 0.096 0.000 0.982 151 Y HN -0.095 nan 8.280 nan 0.000 0.515 152 D N -0.043 120.552 120.400 0.325 0.000 2.178 152 D HA -0.137 4.502 4.640 -0.002 0.000 0.202 152 D C 2.247 178.644 176.300 0.163 0.000 0.974 152 D CA 1.226 55.371 54.000 0.241 0.000 0.841 152 D CB -0.500 40.433 40.800 0.223 0.000 0.953 152 D HN 0.486 nan 8.370 nan 0.000 0.478 153 A N 1.394 124.314 122.820 0.166 0.000 1.858 153 A HA -0.230 4.089 4.320 -0.002 0.000 0.216 153 A C 2.119 179.774 177.584 0.119 0.000 1.190 153 A CA 1.960 54.136 52.037 0.232 0.000 0.617 153 A CB -0.516 18.613 19.000 0.215 0.000 0.827 153 A HN 0.192 nan 8.150 nan 0.000 0.443 154 K N -0.734 119.657 120.400 -0.015 0.000 2.002 154 K HA -0.107 4.212 4.320 -0.002 0.000 0.209 154 K C 2.015 178.371 176.600 -0.406 0.000 1.048 154 K CA 1.621 57.787 56.287 -0.202 0.000 0.930 154 K CB -0.626 31.747 32.500 -0.212 0.000 0.714 154 K HN 0.355 nan 8.250 nan 0.000 0.438 155 G N 1.035 109.545 108.800 -0.484 0.000 2.422 155 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.218 155 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.218 155 G C 1.478 176.266 174.900 -0.185 0.000 1.140 155 G CA 0.583 45.384 45.100 -0.499 0.000 0.775 155 G HN 0.221 nan 8.290 nan 0.000 0.545 156 L N -0.555 120.646 121.223 -0.037 0.000 2.072 156 L HA 0.071 4.409 4.340 -0.002 0.000 0.205 156 L C 2.629 179.477 176.870 -0.037 0.000 1.079 156 L CA 0.216 55.093 54.840 0.061 0.000 0.752 156 L CB -0.332 41.869 42.059 0.238 0.000 0.906 156 L HN 0.187 nan 8.230 nan 0.000 0.436 157 L N 0.250 121.354 121.223 -0.199 0.000 2.042 157 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 157 L C 2.292 178.955 176.870 -0.346 0.000 1.076 157 L CA 1.791 56.296 54.840 -0.559 0.000 0.749 157 L CB -0.418 41.154 42.059 -0.811 0.000 0.893 157 L HN 0.116 nan 8.230 nan 0.000 0.432 158 I N -1.442 118.956 120.570 -0.287 0.000 2.226 158 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 158 I C 2.344 178.362 176.117 -0.165 0.000 1.100 158 I CA 1.345 62.504 61.300 -0.235 0.000 1.374 158 I CB -0.379 37.459 38.000 -0.271 0.000 1.057 158 I HN 0.203 nan 8.210 nan 0.000 0.413 159 S N 0.698 116.318 115.700 -0.133 0.000 2.368 159 S HA -0.141 4.327 4.470 -0.002 0.000 0.225 159 S C 2.239 176.799 174.600 -0.067 0.000 1.030 159 S CA 1.243 59.398 58.200 -0.076 0.000 0.999 159 S CB -0.339 62.838 63.200 -0.038 0.000 0.844 159 S HN 0.534 nan 8.310 nan 0.000 0.459 160 A N 1.934 124.706 122.820 -0.080 0.000 1.841 160 A HA -0.096 4.222 4.320 -0.002 0.000 0.216 160 A C 2.060 179.593 177.584 -0.085 0.000 1.199 160 A CA 1.514 53.512 52.037 -0.066 0.000 0.621 160 A CB -0.966 17.985 19.000 -0.082 0.000 0.835 160 A HN 0.465 nan 8.150 nan 0.000 0.445 161 I N -0.891 119.596 120.570 -0.137 0.000 2.248 161 I HA -0.306 3.863 4.170 -0.002 0.000 0.248 161 I C 2.722 178.796 176.117 -0.072 0.000 1.107 161 I CA 1.568 62.798 61.300 -0.117 0.000 1.373 161 I CB -0.331 37.575 38.000 -0.156 0.000 1.055 161 I HN 0.306 nan 8.210 nan 0.000 0.418 162 R N 0.162 120.619 120.500 -0.071 0.000 2.193 162 R HA -0.045 4.294 4.340 -0.002 0.000 0.213 162 R C 0.840 177.123 176.300 -0.029 0.000 1.055 162 R CA 0.172 56.244 56.100 -0.048 0.000 0.995 162 R CB -0.243 30.025 30.300 -0.053 0.000 0.893 162 R HN 0.324 nan 8.270 nan 0.000 0.459 163 D N 0.906 121.290 120.400 -0.027 0.000 2.472 163 D HA -0.082 4.557 4.640 -0.002 0.000 0.237 163 D C 0.135 176.437 176.300 0.002 0.000 1.141 163 D CA 0.455 54.446 54.000 -0.014 0.000 0.875 163 D CB 0.607 41.402 40.800 -0.009 0.000 1.192 163 D HN 0.013 nan 8.370 nan 0.000 0.450 164 N N 2.636 121.331 118.700 -0.009 0.000 2.314 164 N HA 0.030 4.769 4.740 -0.002 0.000 0.200 164 N C -0.649 174.899 175.510 0.063 0.000 1.135 164 N CA 0.185 53.238 53.050 0.005 0.000 0.835 164 N CB 0.451 38.850 38.487 -0.147 0.000 0.989 164 N HN 0.451 nan 8.380 nan 0.000 0.478 165 D N -0.106 120.323 120.400 0.049 0.000 2.477 165 D HA 0.357 4.996 4.640 -0.002 0.000 0.234 165 D C -2.616 173.717 176.300 0.055 0.000 1.048 165 D CA -1.531 52.509 54.000 0.066 0.000 0.959 165 D CB 2.336 43.161 40.800 0.041 0.000 1.408 165 D HN -0.160 nan 8.370 nan 0.000 0.496 166 P HA 0.091 nan 4.420 nan 0.000 0.266 166 P C -0.745 176.571 177.300 0.027 0.000 1.195 166 P CA -0.110 63.016 63.100 0.042 0.000 0.768 166 P CB 0.653 32.381 31.700 0.045 0.000 0.838 167 V N 4.585 124.512 119.914 0.021 0.000 2.733 167 V HA 0.376 4.495 4.120 -0.002 0.000 0.306 167 V C -0.046 176.063 176.094 0.025 0.000 1.084 167 V CA -0.487 61.825 62.300 0.020 0.000 0.905 167 V CB 2.116 33.954 31.823 0.024 0.000 1.010 167 V HN 0.374 nan 8.190 nan 0.000 0.424 168 I N 4.528 125.103 120.570 0.009 0.000 2.312 168 I HA 0.385 4.553 4.170 -0.002 0.000 0.290 168 I C -0.993 175.111 176.117 -0.023 0.000 1.008 168 I CA -0.261 61.027 61.300 -0.020 0.000 1.226 168 I CB 1.160 39.117 38.000 -0.071 0.000 1.371 168 I HN 0.567 nan 8.210 nan 0.000 0.468 169 F N 8.216 128.072 119.950 -0.156 0.000 2.308 169 F HA 0.486 5.012 4.527 -0.002 0.000 0.370 169 F C -0.673 175.017 175.800 -0.183 0.000 1.100 169 F CA -0.522 57.392 58.000 -0.143 0.000 1.108 169 F CB 0.537 39.480 39.000 -0.095 0.000 1.293 169 F HN 0.225 nan 8.300 nan 0.000 0.478 170 L N 6.276 127.165 121.223 -0.556 0.000 2.275 170 L HA 0.397 4.736 4.340 -0.002 0.000 0.288 170 L C -0.510 176.169 176.870 -0.320 0.000 1.046 170 L CA -0.507 54.036 54.840 -0.494 0.000 0.805 170 L CB 1.177 42.716 42.059 -0.867 0.000 1.193 170 L HN 0.521 nan 8.230 nan 0.000 0.426 171 E N 2.720 122.854 120.200 -0.110 0.000 2.145 171 E HA 0.250 4.599 4.350 -0.002 0.000 0.270 171 E C -0.770 175.637 176.600 -0.321 0.000 0.906 171 E CA -0.790 55.496 56.400 -0.190 0.000 0.761 171 E CB 1.752 31.378 29.700 -0.124 0.000 1.116 171 E HN 0.416 nan 8.360 nan 0.000 0.408 172 H N 4.882 123.653 119.070 -0.498 0.000 2.899 172 H HA 0.008 4.563 4.556 -0.002 0.000 0.303 172 H C 1.074 175.906 175.328 -0.828 0.000 1.042 172 H CA -0.241 55.307 56.048 -0.834 0.000 1.479 172 H CB 0.798 30.141 29.762 -0.699 0.000 1.493 172 H HN 0.537 nan 8.280 nan 0.000 0.534 173 L N 4.751 125.471 121.223 -0.839 0.000 2.064 173 L HA -0.262 4.077 4.340 -0.002 0.000 0.216 173 L C 2.378 179.097 176.870 -0.251 0.000 1.077 173 L CA 1.833 56.306 54.840 -0.613 0.000 0.766 173 L CB -0.852 40.974 42.059 -0.388 0.000 0.890 173 L HN 0.621 nan 8.230 nan 0.000 0.435 174 K N -0.481 119.915 120.400 -0.007 0.000 2.439 174 K HA -0.075 4.244 4.320 -0.002 0.000 0.197 174 K C 1.704 178.309 176.600 0.009 0.000 1.041 174 K CA 0.505 56.819 56.287 0.043 0.000 0.970 174 K CB 0.170 32.719 32.500 0.082 0.000 0.773 174 K HN 0.336 nan 8.250 nan 0.000 0.479 175 L N -0.180 121.021 121.223 -0.036 0.000 2.640 175 L HA 0.068 4.407 4.340 -0.002 0.000 0.230 175 L C 1.306 178.186 176.870 0.018 0.000 1.123 175 L CA -0.319 54.531 54.840 0.016 0.000 0.900 175 L CB -0.185 41.873 42.059 -0.002 0.000 1.146 175 L HN 0.034 nan 8.230 nan 0.000 0.484 176 Y N 2.345 122.608 120.300 -0.061 0.000 2.040 176 Y HA -0.266 4.283 4.550 -0.002 0.000 0.275 176 Y C 2.143 177.998 175.900 -0.075 0.000 1.171 176 Y CA 1.572 59.620 58.100 -0.087 0.000 1.123 176 Y CB -0.119 38.260 38.460 -0.135 0.000 0.963 176 Y HN 0.288 nan 8.280 nan 0.000 0.493 177 R N -1.330 119.251 120.500 0.135 0.000 2.582 177 R HA 0.296 4.635 4.340 -0.002 0.000 0.453 177 R C 1.054 177.385 176.300 0.051 0.000 0.969 177 R CA 0.661 56.789 56.100 0.047 0.000 1.113 177 R CB -0.495 29.835 30.300 0.051 0.000 1.507 177 R HN 0.125 nan 8.270 nan 0.000 0.587 178 S N 0.403 116.155 115.700 0.088 0.000 2.436 178 S HA 0.058 4.527 4.470 -0.002 0.000 0.228 178 S C 0.480 175.211 174.600 0.219 0.000 1.014 178 S CA 0.143 58.424 58.200 0.136 0.000 0.950 178 S CB -0.504 62.779 63.200 0.138 0.000 0.784 178 S HN 0.474 nan 8.310 nan 0.000 0.504 179 F N -0.652 119.272 119.950 -0.044 0.000 2.686 179 F HA 0.768 5.293 4.527 -0.002 0.000 0.311 179 F C -0.811 174.982 175.800 -0.013 0.000 1.128 179 F CA -1.677 56.297 58.000 -0.044 0.000 0.946 179 F CB 1.076 40.021 39.000 -0.091 0.000 1.336 179 F HN -0.256 nan 8.300 nan 0.000 0.457 180 R N 1.495 121.997 120.500 0.002 0.000 2.732 180 R HA 0.628 4.967 4.340 -0.002 0.000 0.278 180 R C -1.258 175.047 176.300 0.009 0.000 0.976 180 R CA -0.973 55.078 56.100 -0.081 0.000 0.963 180 R CB 2.145 32.442 30.300 -0.004 0.000 1.150 180 R HN 0.883 nan 8.270 nan 0.000 0.478 181 Q N 1.180 120.962 119.800 -0.030 0.000 2.482 181 Q HA 0.141 4.480 4.340 -0.002 0.000 0.286 181 Q C -1.579 174.452 176.000 0.051 0.000 1.007 181 Q CA -0.789 55.045 55.803 0.051 0.000 0.801 181 Q CB 2.188 30.981 28.738 0.092 0.000 1.455 181 Q HN 0.474 nan 8.270 nan 0.000 0.398 182 E N 1.206 121.444 120.200 0.063 0.000 2.299 182 E HA 0.333 4.682 4.350 -0.002 0.000 0.272 182 E C -1.654 175.028 176.600 0.137 0.000 1.043 182 E CA 0.078 56.517 56.400 0.065 0.000 0.895 182 E CB 0.825 30.542 29.700 0.028 0.000 1.011 182 E HN 0.328 nan 8.360 nan 0.000 0.432 183 V N 8.075 128.070 119.914 0.137 0.000 2.482 183 V HA 0.395 4.514 4.120 -0.002 0.000 0.295 183 V C -2.174 174.000 176.094 0.133 0.000 1.026 183 V CA -1.791 60.626 62.300 0.195 0.000 0.856 183 V CB 1.576 33.495 31.823 0.159 0.000 1.001 183 V HN 0.769 nan 8.190 nan 0.000 0.424 184 P HA 0.193 nan 4.420 nan 0.000 0.268 184 P C -0.503 176.874 177.300 0.127 0.000 1.205 184 P CA -0.078 63.064 63.100 0.069 0.000 0.771 184 P CB 1.029 32.722 31.700 -0.011 0.000 0.858 185 E N 1.139 121.396 120.200 0.094 0.000 2.349 185 E HA 0.507 4.856 4.350 -0.002 0.000 0.262 185 E C 1.003 177.667 176.600 0.107 0.000 1.088 185 E CA 0.136 56.592 56.400 0.092 0.000 0.899 185 E CB 0.322 30.058 29.700 0.059 0.000 1.044 185 E HN 0.824 nan 8.360 nan 0.000 0.420 186 G N 1.421 110.275 108.800 0.091 0.000 2.603 186 G HA2 -0.064 3.894 3.960 -0.002 0.000 0.686 186 G HA3 -0.064 3.894 3.960 -0.002 0.000 0.686 186 G C -0.802 174.154 174.900 0.094 0.000 1.286 186 G CA -0.375 44.774 45.100 0.082 0.000 0.871 186 G HN 0.579 nan 8.290 nan 0.000 0.568 187 E N -0.588 119.643 120.200 0.050 0.000 2.331 187 E HA 0.703 5.052 4.350 -0.002 0.000 0.272 187 E C -0.191 176.467 176.600 0.097 0.000 1.036 187 E CA -0.248 56.148 56.400 -0.006 0.000 0.864 187 E CB 0.991 30.672 29.700 -0.033 0.000 1.035 187 E HN 1.875 nan 8.360 nan 0.000 0.408 188 Y N -1.199 119.068 120.300 -0.056 0.000 2.604 188 Y HA 0.637 5.186 4.550 -0.002 0.000 0.331 188 Y C -1.260 174.598 175.900 -0.069 0.000 1.158 188 Y CA -0.807 57.262 58.100 -0.052 0.000 1.056 188 Y CB 0.954 39.379 38.460 -0.058 0.000 1.330 188 Y HN 0.742 nan 8.280 nan 0.000 0.457 189 T N 0.880 115.494 114.554 0.100 0.000 2.916 189 T HA 0.849 5.197 4.350 -0.002 0.000 0.292 189 T C -1.117 173.648 174.700 0.109 0.000 1.055 189 T CA -0.774 61.328 62.100 0.003 0.000 1.009 189 T CB 1.998 70.856 68.868 -0.018 0.000 1.118 189 T HN 0.770 nan 8.240 nan 0.000 0.497 190 I N 2.013 122.623 120.570 0.066 0.000 2.447 190 I HA 0.385 4.554 4.170 -0.002 0.000 0.287 190 I C -2.567 173.587 176.117 0.061 0.000 1.023 190 I CA -2.788 58.573 61.300 0.103 0.000 1.083 190 I CB 2.410 40.495 38.000 0.140 0.000 1.245 190 I HN 0.440 nan 8.210 nan 0.000 0.434 191 P HA 0.091 nan 4.420 nan 0.000 0.265 191 P C -0.514 176.808 177.300 0.037 0.000 1.187 191 P CA 0.228 63.351 63.100 0.038 0.000 0.766 191 P CB 0.473 32.195 31.700 0.036 0.000 0.820 192 I N 1.943 122.528 120.570 0.025 0.000 2.395 192 I HA 0.335 4.504 4.170 -0.002 0.000 0.289 192 I C 1.305 177.430 176.117 0.014 0.000 1.023 192 I CA 0.335 61.648 61.300 0.023 0.000 1.350 192 I CB 0.442 38.452 38.000 0.017 0.000 1.409 192 I HN 0.687 nan 8.210 nan 0.000 0.507 193 G N 4.142 112.947 108.800 0.010 0.000 2.165 193 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.226 193 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.226 193 G C -0.321 174.583 174.900 0.007 0.000 1.035 193 G CA -0.354 44.746 45.100 0.000 0.000 0.744 193 G HN 0.580 nan 8.290 nan 0.000 0.501 194 K N 0.065 120.475 120.400 0.017 0.000 2.507 194 K HA 0.808 5.127 4.320 -0.002 0.000 0.251 194 K C 0.129 176.748 176.600 0.031 0.000 0.943 194 K CA 0.254 56.555 56.287 0.024 0.000 0.794 194 K CB 1.511 34.031 32.500 0.034 0.000 1.188 194 K HN 0.890 nan 8.250 nan 0.000 0.428 195 A N 2.904 125.740 122.820 0.026 0.000 2.281 195 A HA 0.651 4.970 4.320 -0.002 0.000 0.329 195 A C -1.091 176.515 177.584 0.038 0.000 1.122 195 A CA -0.402 51.654 52.037 0.032 0.000 0.850 195 A CB 0.530 19.544 19.000 0.022 0.000 1.207 195 A HN 0.850 nan 8.150 nan 0.000 0.495 196 D N 0.389 120.816 120.400 0.044 0.000 2.738 196 D HA 0.313 4.951 4.640 -0.002 0.000 0.237 196 D C -0.922 175.397 176.300 0.032 0.000 1.123 196 D CA -0.481 53.543 54.000 0.040 0.000 0.856 196 D CB 0.898 41.730 40.800 0.054 0.000 1.552 196 D HN 0.191 nan 8.370 nan 0.000 0.480 197 I N 2.248 122.831 120.570 0.021 0.000 2.517 197 I HA 0.042 4.211 4.170 -0.002 0.000 0.285 197 I C 1.339 177.463 176.117 0.012 0.000 1.106 197 I CA -0.069 61.239 61.300 0.014 0.000 1.402 197 I CB 0.742 38.747 38.000 0.008 0.000 1.399 197 I HN 0.451 nan 8.210 nan 0.000 0.535 198 K N 4.971 125.378 120.400 0.012 0.000 2.323 198 K HA 0.153 4.472 4.320 -0.002 0.000 0.197 198 K C 0.497 177.095 176.600 -0.003 0.000 1.043 198 K CA 0.546 56.838 56.287 0.008 0.000 0.997 198 K CB 0.364 32.873 32.500 0.015 0.000 0.807 198 K HN 0.581 nan 8.250 nan 0.000 0.497 199 R N 0.331 120.829 120.500 -0.003 0.000 2.522 199 R HA 0.127 4.466 4.340 -0.002 0.000 0.273 199 R C -1.577 174.720 176.300 -0.006 0.000 1.133 199 R CA -0.470 55.626 56.100 -0.008 0.000 0.969 199 R CB 1.046 31.338 30.300 -0.012 0.000 1.235 199 R HN -0.135 nan 8.270 nan 0.000 0.433 200 E N 2.546 122.742 120.200 -0.007 0.000 2.289 200 E HA 0.378 4.727 4.350 -0.002 0.000 0.278 200 E C -0.920 175.677 176.600 -0.005 0.000 1.032 200 E CA 0.184 56.581 56.400 -0.005 0.000 0.854 200 E CB 1.548 31.244 29.700 -0.006 0.000 1.046 200 E HN 0.784 nan 8.360 nan 0.000 0.409 201 G N 2.838 111.636 108.800 -0.004 0.000 2.730 201 G HA2 0.374 4.333 3.960 -0.002 0.000 0.289 201 G HA3 0.374 4.333 3.960 -0.002 0.000 0.289 201 G C -0.027 174.872 174.900 -0.002 0.000 1.341 201 G CA -0.376 44.722 45.100 -0.004 0.000 0.932 201 G HN 0.440 nan 8.290 nan 0.000 0.481 202 K N -1.453 118.946 120.400 -0.002 0.000 2.544 202 K HA 0.209 4.528 4.320 -0.002 0.000 0.213 202 K C 1.121 177.721 176.600 0.000 0.000 1.392 202 K CA 0.544 56.831 56.287 -0.001 0.000 0.980 202 K CB 0.622 33.121 32.500 -0.001 0.000 1.177 202 K HN 0.329 nan 8.250 nan 0.000 0.570 203 D N -0.017 120.384 120.400 0.000 0.000 2.197 203 D HA 0.124 4.762 4.640 -0.002 0.000 0.212 203 D C 0.207 176.507 176.300 0.001 0.000 0.963 203 D CA 0.693 54.695 54.000 0.002 0.000 0.864 203 D CB 1.019 41.821 40.800 0.003 0.000 1.009 203 D HN 0.208 nan 8.370 nan 0.000 0.479 204 I N 0.021 120.590 120.570 -0.001 0.000 2.894 204 I HA 0.159 4.328 4.170 -0.002 0.000 0.302 204 I C -1.262 174.852 176.117 -0.005 0.000 1.188 204 I CA -0.351 60.947 61.300 -0.004 0.000 1.014 204 I CB 2.574 40.571 38.000 -0.005 0.000 1.242 204 I HN -0.289 nan 8.210 nan 0.000 0.430 205 T N 7.217 121.767 114.554 -0.007 0.000 2.749 205 T HA 0.551 4.899 4.350 -0.002 0.000 0.287 205 T C -0.261 174.437 174.700 -0.003 0.000 0.970 205 T CA -0.207 61.891 62.100 -0.004 0.000 0.980 205 T CB 0.514 69.379 68.868 -0.004 0.000 0.924 205 T HN 0.253 nan 8.240 nan 0.000 0.456 206 I N 4.766 125.336 120.570 0.001 0.000 2.354 206 I HA 0.430 4.598 4.170 -0.002 0.000 0.286 206 I C -0.295 175.831 176.117 0.014 0.000 1.007 206 I CA -0.720 60.581 61.300 0.003 0.000 1.167 206 I CB 1.115 39.114 38.000 -0.001 0.000 1.320 206 I HN 0.451 nan 8.210 nan 0.000 0.458 207 I N 5.914 126.498 120.570 0.024 0.000 2.359 207 I HA 0.745 4.914 4.170 -0.002 0.000 0.294 207 I C 0.284 176.449 176.117 0.080 0.000 0.987 207 I CA -0.096 61.231 61.300 0.046 0.000 1.225 207 I CB 1.636 39.660 38.000 0.039 0.000 1.366 207 I HN 0.697 nan 8.210 nan 0.000 0.466 208 A N 5.556 128.443 122.820 0.111 0.000 2.568 208 A HA 0.931 5.249 4.320 -0.002 0.000 0.291 208 A C -1.834 175.910 177.584 0.266 0.000 1.159 208 A CA -0.492 51.639 52.037 0.156 0.000 0.679 208 A CB 1.833 20.853 19.000 0.033 0.000 1.285 208 A HN 0.710 nan 8.150 nan 0.000 0.428 209 Y N -3.018 117.293 120.300 0.018 0.000 2.592 209 Y HA 0.686 5.235 4.550 -0.002 0.000 0.334 209 Y C 0.445 176.371 175.900 0.043 0.000 1.136 209 Y CA -0.718 57.397 58.100 0.026 0.000 1.042 209 Y CB 0.257 38.730 38.460 0.022 0.000 1.325 209 Y HN 2.543 nan 8.280 nan 0.000 0.457 210 G N 1.052 109.893 108.800 0.069 0.000 2.539 210 G HA2 0.000 3.959 3.960 -0.002 0.000 0.256 210 G HA3 0.000 3.959 3.960 -0.002 0.000 0.256 210 G C 0.895 175.675 174.900 -0.199 0.000 1.233 210 G CA 0.820 45.906 45.100 -0.024 0.000 0.936 210 G HN 1.927 nan 8.290 nan 0.000 0.571 211 A N -1.240 121.311 122.820 -0.448 0.000 2.216 211 A HA 0.276 4.595 4.320 -0.002 0.000 0.214 211 A C 2.340 179.782 177.584 -0.236 0.000 1.160 211 A CA 2.352 54.099 52.037 -0.483 0.000 0.725 211 A CB -0.320 18.126 19.000 -0.923 0.000 0.784 211 A HN 0.601 nan 8.150 nan 0.000 0.472 212 M N -0.677 118.795 119.600 -0.212 0.000 2.492 212 M HA -0.008 4.471 4.480 -0.002 0.000 0.262 212 M C 1.940 178.190 176.300 -0.082 0.000 1.090 212 M CA 0.760 55.976 55.300 -0.139 0.000 1.110 212 M CB -0.877 31.615 32.600 -0.181 0.000 1.407 212 M HN 0.252 nan 8.290 nan 0.000 0.470 213 V N -0.493 119.381 119.914 -0.066 0.000 2.295 213 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 213 V C 2.470 178.554 176.094 -0.018 0.000 1.049 213 V CA 1.879 64.166 62.300 -0.021 0.000 1.024 213 V CB -1.046 30.780 31.823 0.005 0.000 0.648 213 V HN 0.517 nan 8.190 nan 0.000 0.447 214 H N 0.283 119.268 119.070 -0.142 0.000 2.290 214 H HA -0.183 4.371 4.556 -0.002 0.000 0.298 214 H C 2.419 177.666 175.328 -0.136 0.000 1.087 214 H CA 1.920 57.860 56.048 -0.179 0.000 1.291 214 H CB 0.220 29.835 29.762 -0.245 0.000 1.369 214 H HN 0.415 nan 8.280 nan 0.000 0.492 215 E N 0.431 120.532 120.200 -0.164 0.000 2.085 215 E HA -0.121 4.228 4.350 -0.002 0.000 0.194 215 E C 2.463 179.018 176.600 -0.074 0.000 0.994 215 E CA 0.958 57.277 56.400 -0.136 0.000 0.801 215 E CB -0.245 29.447 29.700 -0.012 0.000 0.743 215 E HN 0.415 nan 8.360 nan 0.000 0.453 216 S N 1.083 116.747 115.700 -0.060 0.000 2.356 216 S HA -0.083 4.386 4.470 -0.002 0.000 0.223 216 S C 2.176 176.745 174.600 -0.051 0.000 1.032 216 S CA 0.752 58.932 58.200 -0.033 0.000 1.005 216 S CB -0.224 62.962 63.200 -0.023 0.000 0.867 216 S HN 0.182 nan 8.310 nan 0.000 0.449 217 L N 1.117 122.286 121.223 -0.090 0.000 2.093 217 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 217 L C 2.563 179.350 176.870 -0.138 0.000 1.085 217 L CA 1.150 55.932 54.840 -0.097 0.000 0.755 217 L CB -0.380 41.621 42.059 -0.096 0.000 0.904 217 L HN 0.266 nan 8.230 nan 0.000 0.435 218 K N 0.276 120.531 120.400 -0.241 0.000 2.032 218 K HA -0.202 4.117 4.320 -0.002 0.000 0.209 218 K C 2.121 178.673 176.600 -0.081 0.000 1.048 218 K CA 1.465 57.570 56.287 -0.303 0.000 0.927 218 K CB -0.096 32.074 32.500 -0.551 0.000 0.712 218 K HN 0.283 nan 8.250 nan 0.000 0.441 219 A N 0.740 123.592 122.820 0.053 0.000 1.969 219 A HA -0.062 4.257 4.320 -0.002 0.000 0.218 219 A C 2.227 179.842 177.584 0.051 0.000 1.169 219 A CA 1.679 53.802 52.037 0.142 0.000 0.635 219 A CB -0.589 18.471 19.000 0.100 0.000 0.810 219 A HN 0.457 nan 8.150 nan 0.000 0.445 220 A N -0.169 122.653 122.820 0.004 0.000 1.969 220 A HA 0.210 4.529 4.320 -0.002 0.000 0.218 220 A C 2.434 180.013 177.584 -0.008 0.000 1.169 220 A CA 1.827 53.861 52.037 -0.006 0.000 0.635 220 A CB -0.800 18.189 19.000 -0.019 0.000 0.810 220 A HN 0.949 nan 8.150 nan 0.000 0.445 221 A N -0.658 122.149 122.820 -0.020 0.000 1.898 221 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 221 A C 2.011 179.594 177.584 -0.001 0.000 1.181 221 A CA 1.571 53.594 52.037 -0.023 0.000 0.620 221 A CB -0.376 18.593 19.000 -0.051 0.000 0.819 221 A HN 0.400 nan 8.150 nan 0.000 0.442 222 E N 0.122 120.338 120.200 0.026 0.000 2.077 222 E HA -0.127 4.221 4.350 -0.002 0.000 0.193 222 E C 2.037 178.654 176.600 0.029 0.000 0.989 222 E CA 0.939 57.368 56.400 0.049 0.000 0.800 222 E CB -0.380 29.390 29.700 0.118 0.000 0.746 222 E HN 0.656 nan 8.360 nan 0.000 0.452 223 L N 0.737 121.974 121.223 0.023 0.000 2.131 223 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 223 L C 2.488 179.361 176.870 0.005 0.000 1.092 223 L CA 1.052 55.898 54.840 0.011 0.000 0.759 223 L CB -0.289 41.775 42.059 0.007 0.000 0.903 223 L HN 0.087 nan 8.230 nan 0.000 0.435 224 E N 1.113 121.314 120.200 0.003 0.000 2.118 224 E HA -0.232 4.117 4.350 -0.002 0.000 0.195 224 E C 1.859 178.459 176.600 0.000 0.000 0.992 224 E CA 1.451 57.850 56.400 -0.001 0.000 0.804 224 E CB -0.030 29.667 29.700 -0.005 0.000 0.741 224 E HN 0.302 nan 8.360 nan 0.000 0.458 225 K N -0.086 120.315 120.400 0.002 0.000 2.515 225 K HA -0.055 4.264 4.320 -0.002 0.000 0.196 225 K C 0.804 177.405 176.600 0.003 0.000 1.038 225 K CA 0.989 57.278 56.287 0.003 0.000 0.967 225 K CB 0.085 32.589 32.500 0.006 0.000 0.780 225 K HN 0.230 nan 8.250 nan 0.000 0.483 226 E N -0.770 119.432 120.200 0.003 0.000 2.603 226 E HA 0.108 4.457 4.350 -0.002 0.000 0.211 226 E C 0.568 177.168 176.600 0.001 0.000 0.995 226 E CA 0.047 56.448 56.400 0.001 0.000 0.990 226 E CB 1.193 30.894 29.700 0.001 0.000 1.036 226 E HN 0.355 nan 8.360 nan 0.000 0.475 227 G N 1.587 110.387 108.800 0.001 0.000 2.205 227 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.261 227 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.261 227 G C 0.284 175.184 174.900 0.001 0.000 0.980 227 G CA -0.032 45.068 45.100 0.000 0.000 0.632 227 G HN 0.274 nan 8.290 nan 0.000 0.533 228 I N 2.189 122.759 120.570 0.001 0.000 2.301 228 I HA 0.387 4.556 4.170 -0.002 0.000 0.292 228 I C 0.687 176.804 176.117 0.000 0.000 1.046 228 I CA -0.186 61.115 61.300 0.002 0.000 1.282 228 I CB 1.602 39.603 38.000 0.002 0.000 1.409 228 I HN 0.110 nan 8.210 nan 0.000 0.484 229 S N 5.877 121.577 115.700 -0.000 0.000 2.416 229 S HA 0.595 5.064 4.470 -0.002 0.000 0.287 229 S C 0.032 174.631 174.600 -0.002 0.000 1.139 229 S CA -0.615 57.584 58.200 -0.002 0.000 1.058 229 S CB 0.214 63.413 63.200 -0.002 0.000 0.967 229 S HN 0.666 nan 8.310 nan 0.000 0.495 230 A N 4.233 127.051 122.820 -0.004 0.000 2.312 230 A HA 0.600 4.918 4.320 -0.002 0.000 0.326 230 A C -0.198 177.383 177.584 -0.005 0.000 1.172 230 A CA -0.742 51.292 52.037 -0.004 0.000 0.821 230 A CB 0.691 19.688 19.000 -0.004 0.000 1.166 230 A HN 0.836 nan 8.150 nan 0.000 0.493 231 E N 1.966 122.164 120.200 -0.003 0.000 2.109 231 E HA 0.497 4.846 4.350 -0.002 0.000 0.278 231 E C -1.399 175.201 176.600 -0.000 0.000 0.954 231 E CA -0.383 56.016 56.400 -0.002 0.000 0.779 231 E CB 1.145 30.844 29.700 -0.001 0.000 1.093 231 E HN 0.354 nan 8.360 nan 0.000 0.401 232 V N 5.630 125.544 119.914 -0.000 0.000 2.370 232 V HA 0.280 4.398 4.120 -0.002 0.000 0.279 232 V C -0.397 175.704 176.094 0.012 0.000 1.029 232 V CA -0.720 61.582 62.300 0.004 0.000 0.870 232 V CB 1.460 33.281 31.823 -0.003 0.000 0.984 232 V HN 0.532 nan 8.190 nan 0.000 0.451 233 V N 4.047 123.972 119.914 0.019 0.000 2.384 233 V HA 0.388 4.507 4.120 -0.002 0.000 0.287 233 V C -0.406 175.714 176.094 0.043 0.000 1.020 233 V CA -0.591 61.725 62.300 0.027 0.000 0.850 233 V CB 1.923 33.760 31.823 0.023 0.000 0.987 233 V HN 0.932 nan 8.190 nan 0.000 0.436 234 D N 3.602 124.032 120.400 0.050 0.000 2.280 234 D HA 0.378 5.017 4.640 -0.002 0.000 0.236 234 D C 0.873 177.213 176.300 0.067 0.000 1.082 234 D CA -0.289 53.754 54.000 0.071 0.000 0.834 234 D CB 1.512 42.355 40.800 0.072 0.000 1.100 234 D HN 0.365 nan 8.370 nan 0.000 0.486 235 L N 3.703 124.972 121.223 0.076 0.000 2.046 235 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 235 L C 1.883 178.771 176.870 0.030 0.000 1.077 235 L CA 0.623 55.483 54.840 0.034 0.000 0.747 235 L CB -0.276 41.776 42.059 -0.012 0.000 0.896 235 L HN 0.625 nan 8.230 nan 0.000 0.432 236 R N -1.940 118.593 120.500 0.055 0.000 4.108 236 R HA -0.194 4.145 4.340 -0.002 0.000 0.432 236 R C -0.054 176.251 176.300 0.008 0.000 0.892 236 R CA 1.602 57.730 56.100 0.046 0.000 1.711 236 R CB -1.954 28.382 30.300 0.061 0.000 2.361 236 R HN 0.326 nan 8.270 nan 0.000 0.497 237 T N 0.379 114.922 114.554 -0.019 0.000 2.906 237 T HA 0.357 4.705 4.350 -0.002 0.000 0.302 237 T C 0.871 175.511 174.700 -0.101 0.000 1.002 237 T CA -0.074 61.996 62.100 -0.049 0.000 0.988 237 T CB 2.166 71.019 68.868 -0.024 0.000 0.972 237 T HN 0.140 nan 8.240 nan 0.000 0.447 238 V N 0.593 120.409 119.914 -0.163 0.000 3.623 238 V HA 0.360 4.479 4.120 -0.002 0.000 0.271 238 V C 0.302 176.298 176.094 -0.163 0.000 1.248 238 V CA 0.307 62.464 62.300 -0.239 0.000 1.156 238 V CB -0.648 30.937 31.823 -0.397 0.000 0.870 238 V HN 0.717 nan 8.190 nan 0.000 0.453 239 Q N 1.251 120.985 119.800 -0.109 0.000 2.597 239 Q HA 0.385 4.724 4.340 -0.002 0.000 0.227 239 Q C -3.218 172.752 176.000 -0.051 0.000 0.803 239 Q CA -0.894 54.863 55.803 -0.076 0.000 1.030 239 Q CB 2.316 31.009 28.738 -0.075 0.000 1.559 239 Q HN 0.295 nan 8.270 nan 0.000 0.481 240 P HA 0.211 nan 4.420 nan 0.000 0.276 240 P C -0.544 176.729 177.300 -0.045 0.000 1.252 240 P CA -0.517 62.560 63.100 -0.038 0.000 0.802 240 P CB 0.912 32.597 31.700 -0.024 0.000 1.035 241 L N 1.481 122.676 121.223 -0.046 0.000 2.399 241 L HA 0.216 4.555 4.340 -0.002 0.000 0.266 241 L C 0.825 177.678 176.870 -0.028 0.000 1.114 241 L CA 0.236 55.048 54.840 -0.047 0.000 0.804 241 L CB -0.023 42.006 42.059 -0.050 0.000 1.146 241 L HN 0.432 nan 8.230 nan 0.000 0.451 242 D N 2.117 122.504 120.400 -0.021 0.000 2.494 242 D HA 0.104 4.743 4.640 -0.002 0.000 0.217 242 D C 1.332 177.627 176.300 -0.009 0.000 1.153 242 D CA -0.339 53.656 54.000 -0.009 0.000 0.954 242 D CB 0.404 41.203 40.800 -0.001 0.000 1.034 242 D HN 0.222 nan 8.370 nan 0.000 0.518 243 I N 1.931 122.494 120.570 -0.010 0.000 2.208 243 I HA -0.210 3.959 4.170 -0.002 0.000 0.245 243 I C 2.032 178.146 176.117 -0.005 0.000 1.097 243 I CA 1.004 62.298 61.300 -0.010 0.000 1.363 243 I CB -0.744 37.250 38.000 -0.010 0.000 1.051 243 I HN 0.403 nan 8.210 nan 0.000 0.413 244 E N 1.102 121.300 120.200 -0.003 0.000 2.051 244 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 244 E C 2.189 178.789 176.600 0.001 0.000 0.991 244 E CA 2.090 58.490 56.400 -0.001 0.000 0.799 244 E CB -0.263 29.437 29.700 0.001 0.000 0.748 244 E HN 0.351 nan 8.360 nan 0.000 0.449 245 T N 1.230 115.785 114.554 0.003 0.000 2.746 245 T HA -0.094 4.255 4.350 -0.002 0.000 0.267 245 T C 1.732 176.434 174.700 0.003 0.000 1.039 245 T CA 1.181 63.284 62.100 0.005 0.000 1.142 245 T CB -0.138 68.735 68.868 0.009 0.000 0.866 245 T HN 0.090 nan 8.240 nan 0.000 0.444 246 I N 1.394 121.964 120.570 0.001 0.000 2.099 246 I HA -0.126 4.043 4.170 -0.002 0.000 0.239 246 I C 2.376 178.491 176.117 -0.003 0.000 1.066 246 I CA 1.301 62.600 61.300 -0.001 0.000 1.324 246 I CB -1.149 36.848 38.000 -0.005 0.000 1.037 246 I HN 0.199 nan 8.210 nan 0.000 0.401 247 I N 1.148 121.715 120.570 -0.004 0.000 2.208 247 I HA -0.191 3.977 4.170 -0.002 0.000 0.245 247 I C 2.770 178.885 176.117 -0.003 0.000 1.097 247 I CA 1.638 62.935 61.300 -0.005 0.000 1.363 247 I CB -2.082 35.915 38.000 -0.005 0.000 1.051 247 I HN 0.212 nan 8.210 nan 0.000 0.413 248 G N -0.112 108.688 108.800 -0.001 0.000 2.469 248 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.219 248 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.219 248 G C 1.895 176.795 174.900 -0.001 0.000 1.150 248 G CA 1.356 46.455 45.100 -0.000 0.000 0.763 248 G HN 0.453 nan 8.290 nan 0.000 0.561 249 S N -0.544 115.156 115.700 -0.000 0.000 2.371 249 S HA -0.052 4.417 4.470 -0.002 0.000 0.224 249 S C 2.486 177.085 174.600 -0.003 0.000 1.029 249 S CA 1.389 59.589 58.200 -0.000 0.000 0.978 249 S CB -0.227 62.974 63.200 0.001 0.000 0.833 249 S HN 0.119 nan 8.310 nan 0.000 0.466 250 V N 1.917 121.828 119.914 -0.004 0.000 2.427 250 V HA -0.032 4.087 4.120 -0.002 0.000 0.248 250 V C 1.716 177.806 176.094 -0.007 0.000 1.051 250 V CA 1.569 63.864 62.300 -0.008 0.000 1.048 250 V CB -0.686 31.130 31.823 -0.011 0.000 0.666 250 V HN 0.539 nan 8.190 nan 0.000 0.456 251 E N -0.262 119.935 120.200 -0.005 0.000 2.335 251 E HA -0.021 4.327 4.350 -0.002 0.000 0.191 251 E C 1.530 178.129 176.600 -0.002 0.000 1.150 251 E CA 0.046 56.443 56.400 -0.004 0.000 1.001 251 E CB 0.077 29.776 29.700 -0.003 0.000 1.127 251 E HN 0.503 nan 8.360 nan 0.000 0.462 252 K N -0.372 120.027 120.400 -0.002 0.000 2.603 252 K HA -0.017 4.302 4.320 -0.002 0.000 0.205 252 K C 1.898 178.497 176.600 -0.001 0.000 1.500 252 K CA 0.794 57.081 56.287 -0.001 0.000 1.059 252 K CB 0.532 33.032 32.500 -0.001 0.000 1.416 252 K HN 0.130 nan 8.250 nan 0.000 0.562 253 T N -3.343 111.210 114.554 -0.002 0.000 3.033 253 T HA 0.202 4.551 4.350 -0.002 0.000 0.248 253 T C 1.458 176.157 174.700 -0.002 0.000 1.040 253 T CA 0.983 63.082 62.100 -0.002 0.000 1.133 253 T CB 0.471 69.338 68.868 -0.003 0.000 0.895 253 T HN 0.298 nan 8.240 nan 0.000 0.465 254 G N 1.756 110.553 108.800 -0.005 0.000 2.184 254 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.264 254 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.264 254 G C 0.160 175.051 174.900 -0.014 0.000 0.975 254 G CA 0.307 45.403 45.100 -0.006 0.000 0.642 254 G HN 0.799 nan 8.290 nan 0.000 0.536 255 R N -0.680 119.810 120.500 -0.017 0.000 2.799 255 R HA 0.852 5.191 4.340 -0.002 0.000 0.270 255 R C -0.425 175.857 176.300 -0.029 0.000 1.010 255 R CA -0.175 55.908 56.100 -0.029 0.000 0.916 255 R CB 2.071 32.359 30.300 -0.019 0.000 1.228 255 R HN 1.209 nan 8.270 nan 0.000 0.469 256 A N 1.135 123.931 122.820 -0.041 0.000 2.549 256 A HA 0.633 4.952 4.320 -0.002 0.000 0.291 256 A C -1.654 175.907 177.584 -0.037 0.000 1.034 256 A CA -0.798 51.220 52.037 -0.031 0.000 0.655 256 A CB 1.130 20.115 19.000 -0.025 0.000 1.299 256 A HN 0.737 nan 8.150 nan 0.000 0.427 257 I N -1.775 118.781 120.570 -0.024 0.000 2.894 257 I HA 0.868 5.037 4.170 -0.002 0.000 0.302 257 I C -1.332 174.782 176.117 -0.005 0.000 1.188 257 I CA -1.245 60.042 61.300 -0.022 0.000 1.014 257 I CB 2.195 40.180 38.000 -0.024 0.000 1.242 257 I HN 0.372 nan 8.210 nan 0.000 0.430 258 V N 4.811 124.726 119.914 0.002 0.000 2.495 258 V HA 0.555 4.674 4.120 -0.002 0.000 0.298 258 V C -0.162 175.951 176.094 0.031 0.000 1.031 258 V CA -0.650 61.667 62.300 0.029 0.000 0.871 258 V CB 1.846 33.692 31.823 0.038 0.000 0.988 258 V HN 0.572 nan 8.190 nan 0.000 0.432 259 V N 5.651 125.592 119.914 0.046 0.000 2.448 259 V HA 0.655 4.773 4.120 -0.002 0.000 0.295 259 V C -0.307 175.791 176.094 0.006 0.000 1.025 259 V CA -0.446 61.862 62.300 0.013 0.000 0.859 259 V CB 1.546 33.361 31.823 -0.014 0.000 0.988 259 V HN 1.066 nan 8.190 nan 0.000 0.431 260 Q N 2.073 121.859 119.800 -0.024 0.000 2.462 260 Q HA 0.535 4.874 4.340 -0.002 0.000 0.285 260 Q C 0.151 176.107 176.000 -0.072 0.000 1.035 260 Q CA -0.772 54.975 55.803 -0.094 0.000 0.799 260 Q CB 2.433 31.246 28.738 0.125 0.000 1.452 260 Q HN 0.561 nan 8.270 nan 0.000 0.404 261 E N 0.720 120.876 120.200 -0.074 0.000 2.299 261 E HA 0.129 4.478 4.350 -0.002 0.000 0.193 261 E C 0.188 176.866 176.600 0.130 0.000 0.998 261 E CA 0.621 57.046 56.400 0.043 0.000 0.851 261 E CB 0.249 30.014 29.700 0.109 0.000 0.795 261 E HN 0.645 nan 8.360 nan 0.000 0.492 262 A N 0.848 123.759 122.820 0.152 0.000 2.327 262 A HA 0.152 4.471 4.320 -0.002 0.000 0.255 262 A C -0.107 177.546 177.584 0.115 0.000 1.099 262 A CA -0.387 51.774 52.037 0.206 0.000 0.801 262 A CB 0.294 19.426 19.000 0.220 0.000 1.062 262 A HN 0.178 nan 8.150 nan 0.000 0.496 263 Q N -0.514 119.387 119.800 0.168 0.000 2.432 263 Q HA 0.195 4.534 4.340 -0.002 0.000 0.264 263 Q C 1.392 177.423 176.000 0.052 0.000 1.035 263 Q CA 0.451 56.308 55.803 0.091 0.000 0.908 263 Q CB 0.374 29.224 28.738 0.186 0.000 1.280 263 Q HN 0.719 nan 8.270 nan 0.000 0.455 264 R N 1.487 121.989 120.500 0.004 0.000 2.091 264 R HA -0.234 4.105 4.340 -0.002 0.000 0.238 264 R C 1.576 177.896 176.300 0.033 0.000 1.136 264 R CA 2.009 58.113 56.100 0.007 0.000 0.959 264 R CB 0.066 30.355 30.300 -0.018 0.000 0.856 264 R HN 0.837 nan 8.270 nan 0.000 0.437 265 Q N -0.651 119.177 119.800 0.045 0.000 2.482 265 Q HA 0.151 4.490 4.340 -0.002 0.000 0.209 265 Q C 0.071 176.110 176.000 0.064 0.000 0.961 265 Q CA 0.467 56.300 55.803 0.050 0.000 0.945 265 Q CB 0.446 29.215 28.738 0.052 0.000 1.012 265 Q HN 0.298 nan 8.270 nan 0.000 0.515 266 A N -0.087 122.782 122.820 0.081 0.000 2.578 266 A HA 0.837 5.156 4.320 -0.002 0.000 0.255 266 A C 0.537 178.182 177.584 0.100 0.000 1.251 266 A CA -0.076 52.020 52.037 0.097 0.000 0.882 266 A CB 0.438 19.517 19.000 0.131 0.000 1.416 266 A HN 0.568 nan 8.150 nan 0.000 0.462 267 G N -1.523 107.349 108.800 0.121 0.000 2.593 267 G HA2 0.076 4.034 3.960 -0.002 0.000 0.237 267 G HA3 0.076 4.034 3.960 -0.002 0.000 0.237 267 G C 0.129 175.075 174.900 0.077 0.000 1.312 267 G CA 1.068 46.255 45.100 0.145 0.000 0.896 267 G HN 2.133 nan 8.290 nan 0.000 0.574 268 I N -3.230 117.376 120.570 0.059 0.000 4.442 268 I HA 0.715 4.884 4.170 -0.002 0.000 0.331 268 I C 2.237 178.348 176.117 -0.009 0.000 1.364 268 I CA 1.213 62.495 61.300 -0.029 0.000 1.207 268 I CB -0.021 37.882 38.000 -0.162 0.000 1.298 268 I HN 1.228 nan 8.210 nan 0.000 0.463 269 A N 1.800 124.651 122.820 0.052 0.000 1.948 269 A HA -0.032 4.286 4.320 -0.002 0.000 0.220 269 A C 2.541 180.135 177.584 0.016 0.000 1.177 269 A CA 2.268 54.334 52.037 0.048 0.000 0.636 269 A CB -0.973 18.069 19.000 0.069 0.000 0.815 269 A HN 0.596 nan 8.150 nan 0.000 0.449 270 A N -0.019 122.809 122.820 0.014 0.000 1.940 270 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 270 A C 1.951 179.531 177.584 -0.006 0.000 1.176 270 A CA 2.164 54.203 52.037 0.004 0.000 0.631 270 A CB -0.720 18.285 19.000 0.008 0.000 0.814 270 A HN 0.663 nan 8.150 nan 0.000 0.446 271 N N -0.569 118.124 118.700 -0.012 0.000 2.300 271 N HA -0.084 4.655 4.740 -0.002 0.000 0.179 271 N C 1.377 176.873 175.510 -0.023 0.000 1.016 271 N CA 1.402 54.440 53.050 -0.020 0.000 0.876 271 N CB -0.105 38.364 38.487 -0.030 0.000 0.979 271 N HN 0.162 nan 8.380 nan 0.000 0.432 272 V N -0.337 119.562 119.914 -0.024 0.000 2.379 272 V HA -0.135 3.984 4.120 -0.002 0.000 0.245 272 V C 2.218 178.302 176.094 -0.017 0.000 1.044 272 V CA 1.153 63.439 62.300 -0.023 0.000 1.036 272 V CB -0.512 31.300 31.823 -0.018 0.000 0.664 272 V HN 0.151 nan 8.190 nan 0.000 0.453 273 V N 0.543 120.449 119.914 -0.013 0.000 2.343 273 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 273 V C 2.753 178.836 176.094 -0.019 0.000 1.051 273 V CA 2.083 64.373 62.300 -0.017 0.000 1.036 273 V CB -1.128 30.685 31.823 -0.016 0.000 0.654 273 V HN 0.551 nan 8.190 nan 0.000 0.451 274 A N -0.642 122.169 122.820 -0.016 0.000 1.902 274 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 274 A C 2.218 179.793 177.584 -0.015 0.000 1.181 274 A CA 1.639 53.668 52.037 -0.015 0.000 0.623 274 A CB -0.430 18.562 19.000 -0.012 0.000 0.818 274 A HN 0.491 nan 8.150 nan 0.000 0.443 275 E N -0.079 120.112 120.200 -0.016 0.000 2.106 275 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 275 E C 1.959 178.550 176.600 -0.015 0.000 0.984 275 E CA 0.884 57.275 56.400 -0.016 0.000 0.806 275 E CB -0.330 29.359 29.700 -0.018 0.000 0.750 275 E HN 0.736 nan 8.360 nan 0.000 0.458 276 I N 1.537 122.097 120.570 -0.017 0.000 2.252 276 I HA -0.239 3.929 4.170 -0.002 0.000 0.245 276 I C 1.835 177.940 176.117 -0.019 0.000 1.102 276 I CA 0.721 62.011 61.300 -0.018 0.000 1.385 276 I CB -0.265 37.722 38.000 -0.021 0.000 1.064 276 I HN 0.026 nan 8.210 nan 0.000 0.414 277 N N 0.509 119.196 118.700 -0.021 0.000 2.309 277 N HA -0.195 4.544 4.740 -0.002 0.000 0.182 277 N C 1.726 177.227 175.510 -0.015 0.000 1.018 277 N CA 0.982 54.020 53.050 -0.021 0.000 0.876 277 N CB -0.169 38.305 38.487 -0.022 0.000 0.972 277 N HN 0.427 nan 8.380 nan 0.000 0.434 278 E N 0.829 121.021 120.200 -0.013 0.000 2.385 278 E HA 0.032 4.381 4.350 -0.002 0.000 0.194 278 E C 1.164 177.759 176.600 -0.008 0.000 1.013 278 E CA 0.270 56.664 56.400 -0.010 0.000 0.866 278 E CB 0.479 30.174 29.700 -0.009 0.000 0.832 278 E HN 0.364 nan 8.360 nan 0.000 0.500 279 R N -0.887 119.608 120.500 -0.009 0.000 2.225 279 R HA 0.276 4.614 4.340 -0.002 0.000 0.194 279 R C 1.454 177.749 176.300 -0.008 0.000 0.949 279 R CA 0.682 56.777 56.100 -0.008 0.000 1.088 279 R CB 0.401 30.696 30.300 -0.008 0.000 1.106 279 R HN -0.075 nan 8.270 nan 0.000 0.566 280 A N 1.064 123.878 122.820 -0.010 0.000 2.545 280 A HA 0.135 4.453 4.320 -0.002 0.000 0.277 280 A C 1.389 178.966 177.584 -0.012 0.000 1.301 280 A CA -0.246 51.785 52.037 -0.010 0.000 0.935 280 A CB -0.173 18.820 19.000 -0.011 0.000 1.093 280 A HN 0.168 nan 8.150 nan 0.000 0.519 281 I N -0.430 120.133 120.570 -0.011 0.000 2.335 281 I HA -0.202 3.967 4.170 -0.002 0.000 0.251 281 I C 1.711 177.824 176.117 -0.008 0.000 1.129 281 I CA 1.574 62.867 61.300 -0.012 0.000 1.402 281 I CB -0.026 37.968 38.000 -0.009 0.000 1.069 281 I HN 0.429 nan 8.210 nan 0.000 0.424 282 L N -0.666 120.554 121.223 -0.005 0.000 2.610 282 L HA 0.019 4.358 4.340 -0.002 0.000 0.232 282 L C 1.667 178.537 176.870 -0.001 0.000 1.149 282 L CA 0.442 55.282 54.840 -0.001 0.000 0.872 282 L CB -0.412 41.646 42.059 -0.000 0.000 0.992 282 L HN 0.142 nan 8.230 nan 0.000 0.447 283 S N -0.880 114.818 115.700 -0.004 0.000 2.540 283 S HA 0.274 4.743 4.470 -0.002 0.000 0.222 283 S C 0.686 175.283 174.600 -0.005 0.000 1.008 283 S CA -0.369 57.829 58.200 -0.003 0.000 0.939 283 S CB 0.395 63.593 63.200 -0.004 0.000 0.865 283 S HN 0.126 nan 8.310 nan 0.000 0.499 284 L N 2.336 123.553 121.223 -0.011 0.000 2.426 284 L HA 0.239 4.577 4.340 -0.002 0.000 0.271 284 L C 1.211 178.076 176.870 -0.009 0.000 1.169 284 L CA -0.013 54.815 54.840 -0.020 0.000 0.836 284 L CB 0.494 42.531 42.059 -0.037 0.000 1.112 284 L HN 0.121 nan 8.230 nan 0.000 0.465 285 E N 1.721 121.916 120.200 -0.008 0.000 2.465 285 E HA 0.295 4.644 4.350 -0.002 0.000 0.209 285 E C -0.118 176.500 176.600 0.030 0.000 0.951 285 E CA 0.142 56.559 56.400 0.028 0.000 0.997 285 E CB 1.373 31.097 29.700 0.039 0.000 1.025 285 E HN 0.637 nan 8.360 nan 0.000 0.500 286 A N 2.203 124.970 122.820 -0.089 0.000 2.587 286 A HA 0.578 4.897 4.320 -0.002 0.000 0.293 286 A C -2.725 174.623 177.584 -0.394 0.000 1.087 286 A CA -1.391 50.442 52.037 -0.340 0.000 0.692 286 A CB 1.269 20.101 19.000 -0.281 0.000 1.291 286 A HN -0.188 nan 8.150 nan 0.000 0.407 287 P HA 0.237 nan 4.420 nan 0.000 0.268 287 P C -0.408 176.740 177.300 -0.254 0.000 1.205 287 P CA 0.083 62.963 63.100 -0.367 0.000 0.771 287 P CB 0.692 32.153 31.700 -0.397 0.000 0.858 288 V N 4.667 124.489 119.914 -0.152 0.000 2.387 288 V HA 0.082 4.201 4.120 -0.002 0.000 0.260 288 V C 0.873 176.915 176.094 -0.086 0.000 1.054 288 V CA -0.007 62.231 62.300 -0.103 0.000 0.967 288 V CB -0.405 31.377 31.823 -0.068 0.000 1.036 288 V HN 0.362 nan 8.190 nan 0.000 0.481 289 L N 5.680 126.854 121.223 -0.082 0.000 2.399 289 L HA 0.622 4.961 4.340 -0.002 0.000 0.265 289 L C 0.449 177.295 176.870 -0.039 0.000 1.089 289 L CA -0.674 54.129 54.840 -0.061 0.000 0.802 289 L CB 1.151 43.174 42.059 -0.060 0.000 1.180 289 L HN 0.508 nan 8.230 nan 0.000 0.454 290 R N 0.414 120.895 120.500 -0.032 0.000 2.732 290 R HA 0.668 5.007 4.340 -0.002 0.000 0.278 290 R C -1.322 174.959 176.300 -0.031 0.000 0.976 290 R CA -0.792 55.295 56.100 -0.021 0.000 0.963 290 R CB 2.317 32.609 30.300 -0.012 0.000 1.150 290 R HN 0.278 nan 8.270 nan 0.000 0.478 291 V N 2.049 121.946 119.914 -0.030 0.000 2.378 291 V HA 0.723 4.842 4.120 -0.002 0.000 0.288 291 V C -0.438 175.623 176.094 -0.055 0.000 1.016 291 V CA -0.364 61.906 62.300 -0.049 0.000 0.840 291 V CB 1.203 32.996 31.823 -0.049 0.000 0.994 291 V HN 0.981 nan 8.190 nan 0.000 0.431 292 A N 4.032 126.801 122.820 -0.085 0.000 2.567 292 A HA 1.022 5.341 4.320 -0.002 0.000 0.289 292 A C -0.368 177.090 177.584 -0.211 0.000 1.177 292 A CA -0.199 51.775 52.037 -0.106 0.000 0.694 292 A CB 1.471 20.434 19.000 -0.062 0.000 1.292 292 A HN 1.227 nan 8.150 nan 0.000 0.425 293 A N 0.128 122.763 122.820 -0.309 0.000 2.271 293 A HA 0.787 5.106 4.320 -0.002 0.000 0.288 293 A C -2.633 174.618 177.584 -0.555 0.000 1.094 293 A CA -1.595 50.039 52.037 -0.670 0.000 0.828 293 A CB -0.395 17.915 19.000 -1.151 0.000 1.091 293 A HN 0.492 nan 8.150 nan 0.000 0.493 294 P HA 0.099 nan 4.420 nan 0.000 0.269 294 P C -0.706 176.573 177.300 -0.034 0.000 1.215 294 P CA -0.062 62.868 63.100 -0.283 0.000 0.780 294 P CB 0.377 31.942 31.700 -0.224 0.000 0.898 295 D N 0.718 121.149 120.400 0.051 0.000 2.982 295 D HA 0.040 4.679 4.640 -0.002 0.000 0.238 295 D C 0.661 177.073 176.300 0.187 0.000 1.168 295 D CA 0.541 54.613 54.000 0.121 0.000 0.947 295 D CB -0.595 40.249 40.800 0.074 0.000 1.147 295 D HN 0.369 nan 8.370 nan 0.000 0.450 296 T N -4.042 110.704 114.554 0.320 0.000 2.927 296 T HA 0.478 4.827 4.350 -0.002 0.000 0.286 296 T C 0.434 175.287 174.700 0.255 0.000 1.040 296 T CA -0.798 61.463 62.100 0.268 0.000 1.010 296 T CB 1.463 70.508 68.868 0.295 0.000 1.177 296 T HN -0.193 nan 8.240 nan 0.000 0.546 297 V N 1.479 121.453 119.914 0.100 0.000 2.999 297 V HA 0.112 4.230 4.120 -0.002 0.000 0.307 297 V C 0.209 176.201 176.094 -0.169 0.000 1.084 297 V CA -0.468 61.843 62.300 0.019 0.000 1.155 297 V CB -0.256 31.541 31.823 -0.043 0.000 0.975 297 V HN 0.834 nan 8.190 nan 0.000 0.490 298 Y N 7.002 127.136 120.300 -0.278 0.000 2.805 298 Y HA 0.084 4.632 4.550 -0.002 0.000 0.331 298 Y C -1.455 174.032 175.900 -0.688 0.000 1.241 298 Y CA -1.600 56.150 58.100 -0.583 0.000 1.546 298 Y CB 0.207 38.484 38.460 -0.305 0.000 1.248 298 Y HN 0.487 nan 8.280 nan 0.000 0.559 299 P HA -0.041 nan 4.420 nan 0.000 0.269 299 P C -0.806 176.205 177.300 -0.481 0.000 1.209 299 P CA 0.168 62.722 63.100 -0.910 0.000 0.776 299 P CB 0.414 31.468 31.700 -1.077 0.000 0.876 300 F N 1.016 120.815 119.950 -0.252 0.000 2.607 300 F HA 0.054 4.579 4.527 -0.002 0.000 0.374 300 F C 2.174 177.906 175.800 -0.114 0.000 1.104 300 F CA 0.417 58.341 58.000 -0.128 0.000 1.296 300 F CB -0.264 38.674 39.000 -0.104 0.000 1.085 300 F HN 0.449 nan 8.300 nan 0.000 0.584 301 A N 2.539 125.420 122.820 0.103 0.000 1.935 301 A HA -0.340 3.979 4.320 -0.002 0.000 0.224 301 A C 2.212 179.796 177.584 0.000 0.000 1.324 301 A CA 2.091 54.184 52.037 0.093 0.000 0.686 301 A CB -0.669 18.348 19.000 0.027 0.000 0.837 301 A HN 0.777 nan 8.150 nan 0.000 0.481 302 Q N -1.233 118.517 119.800 -0.083 0.000 2.297 302 Q HA -0.072 4.267 4.340 -0.002 0.000 0.208 302 Q C 1.819 177.823 176.000 0.006 0.000 0.981 302 Q CA 1.438 57.177 55.803 -0.108 0.000 0.876 302 Q CB -0.589 28.095 28.738 -0.091 0.000 0.921 302 Q HN 0.753 nan 8.270 nan 0.000 0.446 303 A N -0.069 122.769 122.820 0.029 0.000 2.507 303 A HA 0.103 4.422 4.320 -0.002 0.000 0.270 303 A C 1.446 179.067 177.584 0.063 0.000 1.318 303 A CA -0.213 51.850 52.037 0.043 0.000 0.924 303 A CB 0.066 19.081 19.000 0.026 0.000 1.061 303 A HN 0.214 nan 8.150 nan 0.000 0.516 304 E N 0.065 120.322 120.200 0.095 0.000 2.077 304 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 304 E C 1.918 178.621 176.600 0.172 0.000 0.989 304 E CA 1.399 57.867 56.400 0.113 0.000 0.800 304 E CB -0.068 29.731 29.700 0.166 0.000 0.746 304 E HN 0.593 nan 8.360 nan 0.000 0.452 305 S N 0.846 116.642 115.700 0.160 0.000 2.359 305 S HA -0.194 4.275 4.470 -0.002 0.000 0.222 305 S C 2.357 177.031 174.600 0.122 0.000 1.038 305 S CA 1.773 60.051 58.200 0.130 0.000 1.051 305 S CB -0.504 62.766 63.200 0.116 0.000 0.944 305 S HN 0.336 nan 8.310 nan 0.000 0.433 306 V N -2.145 117.844 119.914 0.125 0.000 3.141 306 V HA 0.039 4.158 4.120 -0.002 0.000 0.265 306 V C 1.596 177.780 176.094 0.150 0.000 1.126 306 V CA 1.060 63.425 62.300 0.109 0.000 1.141 306 V CB -0.875 31.004 31.823 0.093 0.000 0.743 306 V HN 0.626 nan 8.190 nan 0.000 0.492 307 W N 0.497 121.784 121.300 -0.022 0.000 2.644 307 W HA 0.420 5.079 4.660 -0.002 0.000 0.279 307 W C 0.904 177.402 176.519 -0.036 0.000 1.164 307 W CA -0.168 57.152 57.345 -0.043 0.000 1.457 307 W CB 0.280 29.686 29.460 -0.091 0.000 1.087 307 W HN 0.092 nan 8.180 nan 0.000 0.573 308 L N 4.161 125.554 121.223 0.282 0.000 2.410 308 L HA 0.145 4.483 4.340 -0.002 0.000 0.273 308 L C -1.549 175.325 176.870 0.007 0.000 1.152 308 L CA -1.713 53.220 54.840 0.156 0.000 0.855 308 L CB 0.046 42.237 42.059 0.220 0.000 1.129 308 L HN -0.187 nan 8.230 nan 0.000 0.463 309 P HA 0.119 nan 4.420 nan 0.000 0.275 309 P C -1.528 175.761 177.300 -0.018 0.000 1.227 309 P CA -0.385 62.671 63.100 -0.073 0.000 0.781 309 P CB 1.021 32.659 31.700 -0.104 0.000 0.906 310 N N 0.655 119.344 118.700 -0.018 0.000 2.966 310 N HA 0.290 5.029 4.740 -0.002 0.000 0.314 310 N C 0.781 176.310 175.510 0.032 0.000 1.397 310 N CA -0.962 52.118 53.050 0.050 0.000 0.776 310 N CB -0.205 38.344 38.487 0.105 0.000 1.576 310 N HN 0.268 nan 8.380 nan 0.000 0.592 311 F N -0.756 119.148 119.950 -0.077 0.000 2.307 311 F HA 0.137 4.663 4.527 -0.002 0.000 0.301 311 F C 1.162 176.922 175.800 -0.067 0.000 1.076 311 F CA 0.918 58.866 58.000 -0.088 0.000 1.383 311 F CB -0.480 38.450 39.000 -0.117 0.000 1.055 311 F HN 0.352 nan 8.300 nan 0.000 0.526 312 K N 0.378 120.224 120.400 -0.924 0.000 2.228 312 K HA -0.085 4.234 4.320 -0.002 0.000 0.202 312 K C 1.362 177.752 176.600 -0.350 0.000 1.051 312 K CA 1.177 56.996 56.287 -0.779 0.000 0.960 312 K CB -0.268 31.820 32.500 -0.685 0.000 0.743 312 K HN 0.347 nan 8.250 nan 0.000 0.458 313 D N 0.621 120.879 120.400 -0.237 0.000 2.234 313 D HA -0.075 4.564 4.640 -0.002 0.000 0.205 313 D C 1.893 178.123 176.300 -0.115 0.000 0.962 313 D CA 0.780 54.691 54.000 -0.148 0.000 0.855 313 D CB 0.165 40.894 40.800 -0.119 0.000 0.951 313 D HN -0.060 nan 8.370 nan 0.000 0.500 314 V N 1.624 121.474 119.914 -0.107 0.000 2.591 314 V HA -0.144 3.975 4.120 -0.002 0.000 0.249 314 V C 2.416 178.472 176.094 -0.064 0.000 1.053 314 V CA 0.689 62.951 62.300 -0.064 0.000 1.068 314 V CB -0.058 31.748 31.823 -0.028 0.000 0.689 314 V HN 0.146 nan 8.190 nan 0.000 0.462 315 I N 0.361 120.869 120.570 -0.103 0.000 2.202 315 I HA -0.197 3.972 4.170 -0.002 0.000 0.242 315 I C 2.538 178.611 176.117 -0.073 0.000 1.091 315 I CA 1.724 62.972 61.300 -0.085 0.000 1.368 315 I CB -1.011 36.907 38.000 -0.137 0.000 1.058 315 I HN 0.491 nan 8.210 nan 0.000 0.410 316 E N 0.784 120.929 120.200 -0.093 0.000 2.051 316 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 316 E C 2.037 178.610 176.600 -0.045 0.000 0.991 316 E CA 2.038 58.397 56.400 -0.069 0.000 0.799 316 E CB 0.106 29.758 29.700 -0.080 0.000 0.748 316 E HN 0.359 nan 8.360 nan 0.000 0.449 317 T N 0.591 115.116 114.554 -0.048 0.000 2.867 317 T HA -0.066 4.282 4.350 -0.002 0.000 0.268 317 T C 1.787 176.473 174.700 -0.024 0.000 1.057 317 T CA 1.065 63.144 62.100 -0.035 0.000 1.136 317 T CB -0.193 68.650 68.868 -0.041 0.000 0.874 317 T HN 0.328 nan 8.240 nan 0.000 0.466 318 A N 1.698 124.502 122.820 -0.026 0.000 1.969 318 A HA -0.068 4.250 4.320 -0.002 0.000 0.218 318 A C 2.253 179.834 177.584 -0.005 0.000 1.169 318 A CA 1.269 53.297 52.037 -0.016 0.000 0.635 318 A CB -0.318 18.673 19.000 -0.016 0.000 0.810 318 A HN 0.430 nan 8.150 nan 0.000 0.445 319 K N -0.143 120.252 120.400 -0.007 0.000 2.103 319 K HA -0.065 4.253 4.320 -0.002 0.000 0.204 319 K C 1.980 178.594 176.600 0.022 0.000 1.052 319 K CA 1.242 57.531 56.287 0.003 0.000 0.945 319 K CB -0.124 32.372 32.500 -0.007 0.000 0.722 319 K HN 0.387 nan 8.250 nan 0.000 0.443 320 K N 0.648 121.062 120.400 0.023 0.000 2.063 320 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 320 K C 2.042 178.703 176.600 0.101 0.000 1.048 320 K CA 1.260 57.581 56.287 0.057 0.000 0.928 320 K CB -0.116 32.410 32.500 0.043 0.000 0.713 320 K HN -0.049 nan 8.250 nan 0.000 0.442 321 V N 1.289 121.233 119.914 0.050 0.000 2.515 321 V HA -0.206 3.913 4.120 -0.002 0.000 0.250 321 V C 2.236 178.378 176.094 0.079 0.000 1.058 321 V CA 1.293 63.613 62.300 0.033 0.000 1.064 321 V CB -0.268 31.536 31.823 -0.031 0.000 0.675 321 V HN 0.338 nan 8.190 nan 0.000 0.461 322 M N -0.169 119.467 119.600 0.060 0.000 2.236 322 M HA 0.007 4.486 4.480 -0.002 0.000 0.266 322 M C 1.550 177.897 176.300 0.077 0.000 1.070 322 M CA 1.241 56.575 55.300 0.057 0.000 1.137 322 M CB -1.093 31.524 32.600 0.030 0.000 1.378 322 M HN 0.344 nan 8.290 nan 0.000 0.426 323 N N -0.293 118.456 118.700 0.081 0.000 2.383 323 N HA 0.050 4.789 4.740 -0.002 0.000 0.192 323 N C 0.238 175.796 175.510 0.080 0.000 1.141 323 N CA -0.023 53.063 53.050 0.060 0.000 0.851 323 N CB 0.061 38.567 38.487 0.032 0.000 0.976 323 N HN 0.155 nan 8.380 nan 0.000 0.465 324 F N 0.000 119.944 119.950 -0.011 0.000 2.286 324 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 324 F CA 0.000 57.994 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