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 3hye_1_Q DATA FIRST_RESID 7 DATA SEQUENCE GYDRALSDFS PEGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTITPSK VSKIDSHVVL SFSGLNADSR ILIEKARVEA QSHRLTLEDP DATA SEQUENCE VTVEYLTRYV AGVQQRYTQS GGVRPFGVST LIAGFDPDEP KLYQTEPSGI DATA SEQUENCE YSSWSAQTIG RNSKTVREFL EKNYXPPATV EECVKLTVRS LLEVVQTXXG DATA SEQUENCE AKNIEITVVK PDSDIVALSS EEINQYVTQI EQEKQEQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.936 174.900 0.061 0.000 0.946 7 G CA 0.000 45.126 45.100 0.043 0.000 0.502 8 Y N 3.790 124.076 120.300 -0.023 0.000 2.605 8 Y HA 0.418 4.968 4.550 0.000 0.000 0.336 8 Y C 0.274 176.153 175.900 -0.035 0.000 1.111 8 Y CA 0.088 58.172 58.100 -0.026 0.000 1.422 8 Y CB 0.946 39.391 38.460 -0.025 0.000 1.193 8 Y HN 0.243 nan 8.280 nan 0.000 0.526 9 D N 4.679 124.774 120.400 -0.509 0.000 2.760 9 D HA 0.074 4.714 4.640 0.000 0.000 0.314 9 D C -0.125 175.908 176.300 -0.445 0.000 1.464 9 D CA -0.390 53.386 54.000 -0.374 0.000 0.797 9 D CB -0.127 40.559 40.800 -0.191 0.000 1.149 9 D HN 0.350 nan 8.370 nan 0.000 0.455 10 R N 0.855 120.887 120.500 -0.781 0.000 2.570 10 R HA 0.370 4.710 4.340 0.000 0.000 0.277 10 R C -0.122 176.030 176.300 -0.246 0.000 1.039 10 R CA 0.017 55.837 56.100 -0.465 0.000 1.065 10 R CB 0.871 30.890 30.300 -0.469 0.000 0.964 10 R HN 0.256 nan 8.270 nan 0.000 0.428 11 A N 6.164 128.895 122.820 -0.148 0.000 2.544 11 A HA 0.144 4.464 4.320 0.000 0.000 0.301 11 A C 1.306 178.851 177.584 -0.065 0.000 1.368 11 A CA -0.190 51.787 52.037 -0.100 0.000 1.045 11 A CB -0.085 18.868 19.000 -0.078 0.000 1.129 11 A HN 0.822 nan 8.150 nan 0.000 0.540 12 L N 1.655 122.848 121.223 -0.049 0.000 2.249 12 L HA 0.008 4.348 4.340 0.000 0.000 0.207 12 L C 1.767 178.616 176.870 -0.034 0.000 1.090 12 L CA 0.541 55.376 54.840 -0.009 0.000 0.802 12 L CB -0.265 41.810 42.059 0.027 0.000 0.947 12 L HN 0.629 nan 8.230 nan 0.000 0.453 13 S N -0.383 115.272 115.700 -0.074 0.000 2.666 13 S HA 0.016 4.486 4.470 0.000 0.000 0.230 13 S C 0.064 174.546 174.600 -0.197 0.000 1.146 13 S CA -0.278 57.846 58.200 -0.127 0.000 1.162 13 S CB 0.048 63.171 63.200 -0.128 0.000 1.085 13 S HN 0.413 nan 8.310 nan 0.000 0.514 14 D N 1.303 121.785 120.400 0.136 0.000 2.907 14 D HA -0.003 4.637 4.640 0.000 0.000 0.220 14 D C -0.734 175.770 176.300 0.340 0.000 1.098 14 D CA 0.662 54.712 54.000 0.082 0.000 1.286 14 D CB -1.341 39.449 40.800 -0.017 0.000 1.188 14 D HN 0.119 nan 8.370 nan 0.000 0.446 15 F N -0.299 119.595 119.950 -0.093 0.000 2.619 15 F HA 0.364 4.891 4.527 0.000 0.000 0.308 15 F C 0.211 175.918 175.800 -0.154 0.000 1.097 15 F CA -1.185 56.736 58.000 -0.133 0.000 0.953 15 F CB 1.760 40.702 39.000 -0.095 0.000 1.287 15 F HN -0.020 nan 8.300 nan 0.000 0.446 16 S N 0.559 116.236 115.700 -0.039 0.000 2.681 16 S HA 0.558 5.028 4.470 0.000 0.000 0.299 16 S C -2.447 172.116 174.600 -0.061 0.000 1.113 16 S CA -1.672 56.468 58.200 -0.099 0.000 1.013 16 S CB 1.856 64.843 63.200 -0.356 0.000 1.076 16 S HN 0.362 nan 8.310 nan 0.000 0.534 17 P HA -0.131 nan 4.420 nan 0.000 0.233 17 P C 0.695 177.938 177.300 -0.095 0.000 1.157 17 P CA 0.795 63.869 63.100 -0.043 0.000 0.764 17 P CB -0.366 31.329 31.700 -0.009 0.000 0.798 18 E N 0.138 120.283 120.200 -0.091 0.000 2.518 18 E HA -0.309 4.041 4.350 0.000 0.000 0.245 18 E C 1.279 177.771 176.600 -0.180 0.000 1.261 18 E CA 0.657 56.997 56.400 -0.100 0.000 0.993 18 E CB -1.369 28.283 29.700 -0.081 0.000 0.923 18 E HN 0.382 nan 8.360 nan 0.000 0.621 19 G N 0.092 108.779 108.800 -0.188 0.000 2.244 19 G HA2 -0.335 3.625 3.960 0.000 0.000 0.274 19 G HA3 -0.335 3.625 3.960 0.000 0.000 0.274 19 G C -0.118 174.886 174.900 0.174 0.000 1.002 19 G CA 1.124 46.194 45.100 -0.051 0.000 0.740 19 G HN 0.675 nan 8.290 nan 0.000 0.516 20 H N -1.447 117.564 119.070 -0.098 0.000 2.544 20 H HA 0.628 5.184 4.556 0.000 0.000 0.342 20 H C 0.205 175.298 175.328 -0.392 0.000 1.185 20 H CA -1.111 54.795 56.048 -0.237 0.000 1.264 20 H CB 1.544 31.060 29.762 -0.410 0.000 1.607 20 H HN 0.106 nan 8.280 nan 0.000 0.550 21 I N 3.061 123.482 120.570 -0.247 0.000 2.502 21 I HA -0.007 4.163 4.170 0.000 0.000 0.276 21 I C -0.000 175.938 176.117 -0.298 0.000 1.057 21 I CA -0.283 60.809 61.300 -0.346 0.000 1.163 21 I CB 0.457 38.249 38.000 -0.347 0.000 1.288 21 I HN 0.562 nan 8.210 nan 0.000 0.479 22 F N 2.303 122.102 119.950 -0.251 0.000 2.154 22 F HA -0.231 4.296 4.527 0.000 0.000 0.301 22 F C 2.494 177.835 175.800 -0.765 0.000 1.087 22 F CA 1.329 58.969 58.000 -0.600 0.000 1.274 22 F CB -0.465 38.150 39.000 -0.641 0.000 1.009 22 F HN 0.489 nan 8.300 nan 0.000 0.485 23 Q N -0.033 119.635 119.800 -0.220 0.000 2.170 23 Q HA -0.105 4.235 4.340 0.000 0.000 0.203 23 Q C 2.567 178.533 176.000 -0.057 0.000 0.976 23 Q CA 1.086 56.823 55.803 -0.110 0.000 0.858 23 Q CB -0.712 28.006 28.738 -0.034 0.000 0.907 23 Q HN 0.330 nan 8.270 nan 0.000 0.433 24 V N 0.207 120.070 119.914 -0.084 0.000 2.488 24 V HA -0.167 3.953 4.120 0.000 0.000 0.246 24 V C 2.112 178.203 176.094 -0.005 0.000 1.046 24 V CA 1.443 63.724 62.300 -0.032 0.000 1.053 24 V CB -0.307 31.482 31.823 -0.056 0.000 0.679 24 V HN 0.255 nan 8.190 nan 0.000 0.458 25 E N -0.407 119.766 120.200 -0.046 0.000 2.051 25 E HA -0.191 4.159 4.350 0.000 0.000 0.192 25 E C 2.121 178.835 176.600 0.190 0.000 0.991 25 E CA 1.480 57.901 56.400 0.033 0.000 0.799 25 E CB -0.150 29.576 29.700 0.043 0.000 0.748 25 E HN 0.660 nan 8.360 nan 0.000 0.449 26 Y N -0.271 120.083 120.300 0.090 0.000 2.373 26 Y HA 0.074 4.624 4.550 0.000 0.000 0.293 26 Y C 2.069 177.994 175.900 0.042 0.000 1.129 26 Y CA 0.518 58.651 58.100 0.055 0.000 1.226 26 Y CB -1.099 37.390 38.460 0.048 0.000 1.000 26 Y HN 0.093 nan 8.280 nan 0.000 0.549 27 A N 0.161 123.091 122.820 0.183 0.000 1.902 27 A HA -0.142 4.178 4.320 0.000 0.000 0.217 27 A C 2.385 180.032 177.584 0.105 0.000 1.181 27 A CA 1.274 53.384 52.037 0.120 0.000 0.623 27 A CB -1.046 18.007 19.000 0.089 0.000 0.818 27 A HN 0.441 nan 8.150 nan 0.000 0.443 28 L N -0.525 120.758 121.223 0.101 0.000 2.083 28 L HA -0.173 4.167 4.340 0.000 0.000 0.209 28 L C 2.544 179.460 176.870 0.076 0.000 1.083 28 L CA 1.212 56.099 54.840 0.078 0.000 0.752 28 L CB -0.412 41.688 42.059 0.068 0.000 0.899 28 L HN 0.366 nan 8.230 nan 0.000 0.433 29 E N -0.065 120.195 120.200 0.100 0.000 2.204 29 E HA -0.201 4.149 4.350 0.000 0.000 0.195 29 E C 2.154 178.783 176.600 0.048 0.000 0.990 29 E CA 1.250 57.691 56.400 0.069 0.000 0.821 29 E CB -0.147 29.593 29.700 0.066 0.000 0.750 29 E HN 0.494 nan 8.360 nan 0.000 0.477 30 A N 0.662 123.519 122.820 0.062 0.000 1.968 30 A HA -0.061 4.259 4.320 0.000 0.000 0.217 30 A C 2.530 180.147 177.584 0.054 0.000 1.169 30 A CA 0.833 52.901 52.037 0.053 0.000 0.638 30 A CB -0.273 18.765 19.000 0.063 0.000 0.812 30 A HN 0.129 nan 8.150 nan 0.000 0.446 31 V N 0.302 120.251 119.914 0.058 0.000 2.453 31 V HA -0.226 3.894 4.120 0.000 0.000 0.247 31 V C 2.308 178.417 176.094 0.026 0.000 1.048 31 V CA 2.131 64.462 62.300 0.052 0.000 1.049 31 V CB -0.617 31.236 31.823 0.049 0.000 0.672 31 V HN 0.533 nan 8.190 nan 0.000 0.457 32 K N 0.138 120.550 120.400 0.021 0.000 2.147 32 K HA -0.187 4.133 4.320 0.000 0.000 0.205 32 K C 2.293 178.893 176.600 -0.000 0.000 1.049 32 K CA 1.320 57.610 56.287 0.005 0.000 0.936 32 K CB -0.211 32.295 32.500 0.010 0.000 0.722 32 K HN 0.336 nan 8.250 nan 0.000 0.446 33 R N 1.319 121.824 120.500 0.008 0.000 2.240 33 R HA -0.010 4.330 4.340 0.000 0.000 0.203 33 R C 0.696 176.997 176.300 0.001 0.000 1.011 33 R CA 0.305 56.406 56.100 0.002 0.000 1.007 33 R CB 0.031 30.335 30.300 0.007 0.000 0.911 33 R HN 0.095 nan 8.270 nan 0.000 0.468 34 G N 0.477 109.282 108.800 0.008 0.000 2.572 34 G HA2 0.105 4.065 3.960 0.000 0.000 0.261 34 G HA3 0.105 4.065 3.960 0.000 0.000 0.261 34 G C -0.368 174.507 174.900 -0.041 0.000 1.197 34 G CA -0.144 44.956 45.100 0.000 0.000 0.870 34 G HN 0.352 nan 8.290 nan 0.000 0.548 35 T N -2.153 112.358 114.554 -0.071 0.000 2.932 35 T HA 0.149 4.499 4.350 0.000 0.000 0.312 35 T C 0.754 175.383 174.700 -0.119 0.000 1.071 35 T CA -0.616 61.427 62.100 -0.094 0.000 1.128 35 T CB 0.608 69.406 68.868 -0.115 0.000 0.984 35 T HN 0.667 nan 8.240 nan 0.000 0.549 36 C N 2.960 122.197 119.300 -0.103 0.000 2.679 36 C HA 0.597 5.057 4.460 0.000 0.000 0.417 36 C C 0.670 175.579 174.990 -0.135 0.000 1.302 36 C CA 0.276 59.230 59.018 -0.108 0.000 1.973 36 C CB -1.698 25.987 27.740 -0.091 0.000 2.715 36 C HN 1.197 nan 8.230 nan 0.000 0.628 37 A N 4.780 127.518 122.820 -0.136 0.000 2.449 37 A HA 0.774 5.094 4.320 0.000 0.000 0.302 37 A C -0.912 176.596 177.584 -0.128 0.000 1.048 37 A CA -0.409 51.541 52.037 -0.145 0.000 0.708 37 A CB 1.597 20.495 19.000 -0.170 0.000 1.274 37 A HN 1.663 nan 8.150 nan 0.000 0.410 38 V N 0.743 120.589 119.914 -0.113 0.000 3.049 38 V HA 0.951 5.071 4.120 0.000 0.000 0.309 38 V C -0.192 175.850 176.094 -0.088 0.000 1.148 38 V CA 0.408 62.646 62.300 -0.103 0.000 0.990 38 V CB 2.357 34.135 31.823 -0.075 0.000 1.039 38 V HN 1.817 nan 8.190 nan 0.000 0.430 39 G N 3.284 112.031 108.800 -0.089 0.000 2.731 39 G HA2 0.688 4.648 3.960 0.000 0.000 0.298 39 G HA3 0.688 4.648 3.960 0.000 0.000 0.298 39 G C -1.366 173.502 174.900 -0.054 0.000 1.424 39 G CA -0.004 45.056 45.100 -0.066 0.000 1.029 39 G HN 1.630 nan 8.290 nan 0.000 0.518 40 V N -0.530 119.377 119.914 -0.012 0.000 2.686 40 V HA 0.814 4.934 4.120 0.000 0.000 0.306 40 V C -0.548 175.590 176.094 0.073 0.000 1.065 40 V CA -1.368 60.948 62.300 0.026 0.000 0.894 40 V CB 1.766 33.664 31.823 0.125 0.000 1.004 40 V HN 0.956 nan 8.190 nan 0.000 0.424 41 K N 3.384 123.840 120.400 0.093 0.000 2.213 41 K HA 0.790 5.110 4.320 0.000 0.000 0.270 41 K C 0.316 177.042 176.600 0.210 0.000 1.002 41 K CA -0.076 56.278 56.287 0.111 0.000 0.868 41 K CB 1.931 34.455 32.500 0.041 0.000 1.093 41 K HN 0.993 nan 8.250 nan 0.000 0.454 42 G N 1.669 110.568 108.800 0.164 0.000 2.531 42 G HA2 0.021 3.981 3.960 0.000 0.000 0.253 42 G HA3 0.021 3.981 3.960 0.000 0.000 0.253 42 G C 0.240 175.223 174.900 0.138 0.000 1.439 42 G CA -0.555 44.632 45.100 0.145 0.000 1.056 42 G HN 0.746 nan 8.290 nan 0.000 0.555 43 K N -0.166 120.299 120.400 0.108 0.000 2.314 43 K HA 0.003 4.323 4.320 0.000 0.000 0.198 43 K C 0.622 177.303 176.600 0.135 0.000 1.045 43 K CA 1.054 57.401 56.287 0.100 0.000 0.988 43 K CB 0.014 32.550 32.500 0.060 0.000 0.783 43 K HN 0.598 nan 8.250 nan 0.000 0.484 44 N N -0.033 118.760 118.700 0.154 0.000 2.390 44 N HA 0.055 4.795 4.740 0.000 0.000 0.259 44 N C -0.460 175.202 175.510 0.253 0.000 1.395 44 N CA -0.250 52.898 53.050 0.164 0.000 0.852 44 N CB -0.441 38.081 38.487 0.058 0.000 1.371 44 N HN 0.226 nan 8.380 nan 0.000 0.491 45 C N -2.159 117.365 119.300 0.373 0.000 3.259 45 C HA 0.837 5.297 4.460 0.000 0.000 0.344 45 C C -1.546 173.600 174.990 0.259 0.000 1.401 45 C CA -0.658 58.618 59.018 0.430 0.000 1.219 45 C CB 1.344 29.218 27.740 0.223 0.000 1.521 45 C HN -0.057 nan 8.230 nan 0.000 0.455 46 V N 0.809 120.829 119.914 0.176 0.000 2.808 46 V HA 0.762 4.882 4.120 0.000 0.000 0.308 46 V C -0.632 175.495 176.094 0.054 0.000 1.099 46 V CA -0.384 61.948 62.300 0.052 0.000 0.920 46 V CB 1.637 33.418 31.823 -0.070 0.000 1.014 46 V HN 0.968 nan 8.190 nan 0.000 0.425 47 V N 5.077 125.010 119.914 0.032 0.000 2.604 47 V HA 0.580 4.700 4.120 0.000 0.000 0.305 47 V C -0.532 175.553 176.094 -0.015 0.000 1.043 47 V CA -0.596 61.710 62.300 0.009 0.000 0.888 47 V CB 1.982 33.806 31.823 0.001 0.000 0.995 47 V HN 0.661 nan 8.190 nan 0.000 0.429 48 L N 3.839 125.045 121.223 -0.028 0.000 2.325 48 L HA 0.809 5.149 4.340 0.000 0.000 0.281 48 L C 0.448 177.282 176.870 -0.061 0.000 1.004 48 L CA -0.305 54.508 54.840 -0.045 0.000 0.823 48 L CB 1.861 43.896 42.059 -0.040 0.000 1.236 48 L HN 0.806 nan 8.230 nan 0.000 0.415 49 G N 1.978 110.734 108.800 -0.072 0.000 2.452 49 G HA2 0.648 4.608 3.960 0.000 0.000 0.324 49 G HA3 0.648 4.608 3.960 0.000 0.000 0.324 49 G C -1.165 173.675 174.900 -0.100 0.000 1.214 49 G CA -0.271 44.779 45.100 -0.084 0.000 0.947 49 G HN 0.621 nan 8.290 nan 0.000 0.478 50 C N 0.747 119.984 119.300 -0.105 0.000 2.797 50 C HA 0.676 5.136 4.460 0.000 0.000 0.306 50 C C 0.004 174.929 174.990 -0.109 0.000 1.207 50 C CA -0.976 57.966 59.018 -0.126 0.000 1.507 50 C CB 1.577 29.224 27.740 -0.155 0.000 2.028 50 C HN 0.959 nan 8.230 nan 0.000 0.475 51 E N 1.223 121.355 120.200 -0.112 0.000 2.248 51 E HA 0.642 4.992 4.350 0.000 0.000 0.272 51 E C -0.900 175.648 176.600 -0.087 0.000 1.008 51 E CA -0.635 55.710 56.400 -0.091 0.000 0.856 51 E CB 1.018 30.667 29.700 -0.085 0.000 1.120 51 E HN 0.545 nan 8.360 nan 0.000 0.397 52 R N 2.143 122.603 120.500 -0.067 0.000 2.265 52 R HA 0.288 4.628 4.340 0.000 0.000 0.328 52 R C 0.173 176.446 176.300 -0.046 0.000 0.969 52 R CA -0.798 55.269 56.100 -0.056 0.000 0.832 52 R CB 1.512 31.785 30.300 -0.044 0.000 1.139 52 R HN 0.508 nan 8.270 nan 0.000 0.457 53 R N 0.820 121.294 120.500 -0.043 0.000 2.971 53 R HA -0.025 4.315 4.340 0.000 0.000 0.278 53 R C -0.222 176.062 176.300 -0.026 0.000 1.022 53 R CA 0.767 56.848 56.100 -0.033 0.000 1.187 53 R CB 0.432 30.716 30.300 -0.027 0.000 1.126 53 R HN 0.550 nan 8.270 nan 0.000 0.510 54 S N -0.642 115.046 115.700 -0.021 0.000 3.093 54 S HA 0.058 4.528 4.470 0.000 0.000 0.251 54 S C 0.472 175.064 174.600 -0.014 0.000 0.905 54 S CA -0.396 57.794 58.200 -0.017 0.000 1.124 54 S CB 0.951 64.141 63.200 -0.018 0.000 1.124 54 S HN 0.707 nan 8.310 nan 0.000 0.574 55 T N 2.253 116.800 114.554 -0.012 0.000 2.881 55 T HA 0.086 4.436 4.350 0.000 0.000 0.270 55 T C 0.213 174.908 174.700 -0.008 0.000 1.068 55 T CA 1.060 63.154 62.100 -0.010 0.000 1.131 55 T CB -0.006 68.857 68.868 -0.009 0.000 0.871 55 T HN 0.159 nan 8.240 nan 0.000 0.479 56 L N 0.784 122.003 121.223 -0.007 0.000 2.493 56 L HA 0.561 4.901 4.340 0.000 0.000 0.265 56 L C -0.687 176.179 176.870 -0.006 0.000 0.954 56 L CA -0.877 53.960 54.840 -0.006 0.000 0.844 56 L CB 2.121 44.178 42.059 -0.004 0.000 1.302 56 L HN -0.160 nan 8.230 nan 0.000 0.405 57 K N 3.907 124.304 120.400 -0.006 0.000 2.578 57 K HA 0.617 4.937 4.320 0.000 0.000 0.250 57 K C -0.890 175.708 176.600 -0.004 0.000 0.955 57 K CA -0.369 55.915 56.287 -0.006 0.000 0.825 57 K CB 1.723 34.219 32.500 -0.007 0.000 1.151 57 K HN 0.494 nan 8.250 nan 0.000 0.432 58 L N 2.970 124.191 121.223 -0.003 0.000 3.859 58 L HA 0.038 4.378 4.340 0.000 0.000 0.524 58 L C -0.825 176.044 176.870 -0.001 0.000 0.786 58 L CA 0.379 55.218 54.840 -0.002 0.000 1.941 58 L CB -0.481 41.577 42.059 -0.002 0.000 1.526 58 L HN 0.652 nan 8.230 nan 0.000 0.444 59 Q N 0.010 119.810 119.800 -0.001 0.000 2.396 59 Q HA 0.298 4.638 4.340 0.000 0.000 0.221 59 Q C -0.356 175.645 176.000 0.001 0.000 1.025 59 Q CA -0.056 55.747 55.803 0.000 0.000 0.946 59 Q CB 0.827 29.565 28.738 -0.000 0.000 1.224 59 Q HN 0.160 nan 8.270 nan 0.000 0.539 60 D N 0.916 121.318 120.400 0.002 0.000 2.485 60 D HA 0.042 4.682 4.640 0.000 0.000 0.229 60 D C -0.120 176.182 176.300 0.003 0.000 1.101 60 D CA -0.390 53.611 54.000 0.003 0.000 0.906 60 D CB 0.549 41.351 40.800 0.004 0.000 1.019 60 D HN 0.541 nan 8.370 nan 0.000 0.516 61 T N 2.014 116.569 114.554 0.002 0.000 3.989 61 T HA -0.099 4.251 4.350 0.000 0.000 0.258 61 T C 2.157 176.859 174.700 0.004 0.000 1.089 61 T CA 0.159 62.260 62.100 0.002 0.000 0.968 61 T CB -1.492 67.376 68.868 -0.001 0.000 1.114 61 T HN 0.636 nan 8.240 nan 0.000 0.622 62 I N -1.618 118.957 120.570 0.008 0.000 2.482 62 I HA -0.293 3.877 4.170 0.000 0.000 0.253 62 I C 0.736 176.861 176.117 0.013 0.000 0.964 62 I CA 1.302 62.608 61.300 0.010 0.000 1.343 62 I CB -2.437 35.568 38.000 0.009 0.000 1.017 62 I HN 0.217 nan 8.210 nan 0.000 0.446 63 T N 5.294 119.855 114.554 0.012 0.000 2.871 63 T HA 0.156 4.506 4.350 0.000 0.000 0.296 63 T C -1.800 172.912 174.700 0.020 0.000 0.998 63 T CA -0.520 61.589 62.100 0.015 0.000 1.162 63 T CB -0.018 68.857 68.868 0.011 0.000 0.947 63 T HN 0.397 nan 8.240 nan 0.000 0.536 64 P HA 0.027 nan 4.420 nan 0.000 0.261 64 P C 0.043 177.369 177.300 0.043 0.000 1.173 64 P CA -0.136 62.989 63.100 0.041 0.000 0.760 64 P CB 0.337 32.071 31.700 0.056 0.000 0.783 65 S N 2.058 117.781 115.700 0.039 0.000 2.632 65 S HA 0.239 4.709 4.470 0.000 0.000 0.267 65 S C 1.090 175.714 174.600 0.040 0.000 1.276 65 S CA -0.474 57.741 58.200 0.025 0.000 0.998 65 S CB 1.444 64.653 63.200 0.016 0.000 0.953 65 S HN 0.262 nan 8.310 nan 0.000 0.547 66 K N 0.218 120.608 120.400 -0.017 0.000 2.243 66 K HA 0.276 4.596 4.320 0.000 0.000 0.201 66 K C -0.113 176.472 176.600 -0.025 0.000 1.051 66 K CA 0.351 56.589 56.287 -0.081 0.000 0.970 66 K CB -0.129 32.240 32.500 -0.217 0.000 0.755 66 K HN 0.561 nan 8.250 nan 0.000 0.465 67 V N 1.085 120.996 119.914 -0.004 0.000 2.427 67 V HA 0.330 4.450 4.120 0.000 0.000 0.286 67 V C -0.447 175.674 176.094 0.044 0.000 1.034 67 V CA -0.663 61.647 62.300 0.016 0.000 0.893 67 V CB 1.635 33.454 31.823 -0.007 0.000 0.982 67 V HN 0.023 nan 8.190 nan 0.000 0.452 68 S N 3.963 119.697 115.700 0.057 0.000 2.513 68 S HA 0.519 4.989 4.470 0.000 0.000 0.299 68 S C -0.551 174.063 174.600 0.023 0.000 1.087 68 S CA -0.957 57.271 58.200 0.045 0.000 1.012 68 S CB 1.602 64.835 63.200 0.056 0.000 1.044 68 S HN 0.643 nan 8.310 nan 0.000 0.485 69 K N 1.843 122.253 120.400 0.018 0.000 2.258 69 K HA 0.324 4.644 4.320 0.000 0.000 0.284 69 K C 0.072 176.673 176.600 0.001 0.000 1.051 69 K CA -0.313 55.979 56.287 0.009 0.000 0.923 69 K CB 0.710 33.221 32.500 0.019 0.000 1.046 69 K HN 0.393 nan 8.250 nan 0.000 0.474 70 I N 1.113 121.672 120.570 -0.019 0.000 2.731 70 I HA -0.008 4.162 4.170 0.000 0.000 0.260 70 I C 0.585 176.698 176.117 -0.007 0.000 1.138 70 I CA 0.987 62.274 61.300 -0.022 0.000 1.461 70 I CB 0.123 38.096 38.000 -0.045 0.000 1.128 70 I HN 0.636 nan 8.210 nan 0.000 0.438 71 D N -2.001 118.394 120.400 -0.009 0.000 2.677 71 D HA 0.176 4.816 4.640 0.000 0.000 0.298 71 D C 0.833 177.197 176.300 0.106 0.000 1.250 71 D CA 0.376 54.419 54.000 0.072 0.000 0.888 71 D CB 1.230 42.131 40.800 0.169 0.000 1.397 71 D HN -0.106 nan 8.370 nan 0.000 0.461 72 S N -0.381 115.437 115.700 0.197 0.000 2.507 72 S HA -0.170 4.300 4.470 0.000 0.000 0.235 72 S C 1.239 175.974 174.600 0.225 0.000 0.988 72 S CA 1.386 59.687 58.200 0.168 0.000 0.944 72 S CB -0.505 62.769 63.200 0.125 0.000 0.762 72 S HN 0.613 nan 8.310 nan 0.000 0.526 73 H N -0.616 118.485 119.070 0.053 0.000 3.058 73 H HA 0.569 5.125 4.556 0.000 0.000 0.266 73 H C -0.308 175.074 175.328 0.090 0.000 1.135 73 H CA -0.423 55.678 56.048 0.090 0.000 1.174 73 H CB -0.382 29.437 29.762 0.094 0.000 1.581 73 H HN 0.307 nan 8.280 nan 0.000 0.553 74 V N 1.808 121.527 119.914 -0.326 0.000 2.760 74 V HA 0.498 4.618 4.120 0.000 0.000 0.309 74 V C -0.075 175.948 176.094 -0.119 0.000 1.077 74 V CA -0.904 61.230 62.300 -0.278 0.000 0.910 74 V CB 2.173 33.736 31.823 -0.432 0.000 1.008 74 V HN 0.246 nan 8.190 nan 0.000 0.424 75 V N 2.211 122.084 119.914 -0.068 0.000 3.001 75 V HA 0.863 4.983 4.120 0.000 0.000 0.314 75 V C -0.935 175.148 176.094 -0.018 0.000 1.099 75 V CA -0.981 61.302 62.300 -0.028 0.000 0.989 75 V CB 2.175 33.994 31.823 -0.006 0.000 1.040 75 V HN 0.873 nan 8.190 nan 0.000 0.434 76 L N 2.532 123.758 121.223 0.005 0.000 2.436 76 L HA 0.880 5.220 4.340 0.000 0.000 0.268 76 L C -0.215 176.698 176.870 0.071 0.000 0.974 76 L CA -0.011 54.845 54.840 0.026 0.000 0.826 76 L CB 2.168 44.236 42.059 0.015 0.000 1.291 76 L HN 1.149 nan 8.230 nan 0.000 0.406 77 S N 2.868 118.609 115.700 0.068 0.000 2.677 77 S HA 0.900 5.370 4.470 0.000 0.000 0.304 77 S C -0.720 173.965 174.600 0.143 0.000 1.108 77 S CA -0.589 57.647 58.200 0.060 0.000 0.944 77 S CB 2.054 65.222 63.200 -0.053 0.000 1.127 77 S HN 0.751 nan 8.310 nan 0.000 0.511 78 F N -2.068 117.852 119.950 -0.050 0.000 2.817 78 F HA 0.850 5.377 4.527 0.000 0.000 0.317 78 F C -1.381 174.392 175.800 -0.045 0.000 1.168 78 F CA -0.861 57.109 58.000 -0.051 0.000 0.911 78 F CB 1.120 40.091 39.000 -0.048 0.000 1.337 78 F HN 0.571 nan 8.300 nan 0.000 0.464 79 S N 0.452 116.219 115.700 0.112 0.000 2.571 79 S HA 0.896 5.366 4.470 0.000 0.000 0.284 79 S C -0.168 174.572 174.600 0.234 0.000 1.128 79 S CA -0.159 58.056 58.200 0.025 0.000 0.970 79 S CB 1.212 64.390 63.200 -0.036 0.000 1.039 79 S HN 1.743 nan 8.310 nan 0.000 0.485 80 G N 1.614 110.555 108.800 0.235 0.000 2.260 80 G HA2 0.047 4.007 3.960 0.000 0.000 0.250 80 G HA3 0.047 4.007 3.960 0.000 0.000 0.250 80 G C -1.704 173.333 174.900 0.228 0.000 1.340 80 G CA -1.160 44.060 45.100 0.201 0.000 1.056 80 G HN 0.671 nan 8.290 nan 0.000 0.471 81 L N 1.843 123.150 121.223 0.139 0.000 2.477 81 L HA 0.180 4.520 4.340 0.000 0.000 0.272 81 L C 1.704 178.609 176.870 0.058 0.000 1.157 81 L CA -0.058 54.837 54.840 0.091 0.000 0.889 81 L CB 0.369 42.453 42.059 0.042 0.000 1.158 81 L HN 0.668 nan 8.230 nan 0.000 0.473 82 N N 2.599 121.367 118.700 0.114 0.000 2.084 82 N HA -0.180 4.560 4.740 0.000 0.000 0.190 82 N C 1.878 177.346 175.510 -0.070 0.000 1.030 82 N CA 1.157 54.252 53.050 0.075 0.000 0.849 82 N CB 0.019 38.605 38.487 0.165 0.000 1.012 82 N HN 0.829 nan 8.380 nan 0.000 0.423 83 A N 1.431 124.238 122.820 -0.022 0.000 1.940 83 A HA -0.210 4.110 4.320 0.000 0.000 0.219 83 A C 1.638 179.191 177.584 -0.052 0.000 1.176 83 A CA 1.794 53.812 52.037 -0.031 0.000 0.631 83 A CB -0.403 18.589 19.000 -0.012 0.000 0.814 83 A HN 0.169 nan 8.150 nan 0.000 0.446 84 D N -0.185 120.185 120.400 -0.049 0.000 2.117 84 D HA -0.115 4.525 4.640 0.000 0.000 0.198 84 D C 2.509 178.770 176.300 -0.065 0.000 0.982 84 D CA 1.740 55.748 54.000 0.013 0.000 0.828 84 D CB -0.344 40.503 40.800 0.079 0.000 0.967 84 D HN 0.586 nan 8.370 nan 0.000 0.464 85 S N 0.453 115.953 115.700 -0.333 0.000 2.400 85 S HA -0.165 4.305 4.470 0.000 0.000 0.232 85 S C 1.919 176.299 174.600 -0.367 0.000 1.025 85 S CA 0.633 58.474 58.200 -0.597 0.000 0.993 85 S CB -0.260 61.983 63.200 -1.595 0.000 0.808 85 S HN 0.176 nan 8.310 nan 0.000 0.478 86 R N 0.505 120.863 120.500 -0.238 0.000 2.091 86 R HA -0.005 4.335 4.340 0.000 0.000 0.238 86 R C 2.242 178.494 176.300 -0.079 0.000 1.136 86 R CA 1.584 57.611 56.100 -0.123 0.000 0.959 86 R CB -0.612 29.649 30.300 -0.065 0.000 0.856 86 R HN 0.413 nan 8.270 nan 0.000 0.437 87 I N 1.215 121.761 120.570 -0.041 0.000 2.163 87 I HA -0.267 3.903 4.170 0.000 0.000 0.243 87 I C 2.407 178.487 176.117 -0.062 0.000 1.085 87 I CA 1.493 62.803 61.300 0.016 0.000 1.347 87 I CB -0.962 37.128 38.000 0.149 0.000 1.044 87 I HN 0.199 nan 8.210 nan 0.000 0.408 88 L N 0.022 121.123 121.223 -0.203 0.000 2.056 88 L HA -0.185 4.155 4.340 0.000 0.000 0.207 88 L C 2.590 179.362 176.870 -0.163 0.000 1.078 88 L CA 1.198 55.846 54.840 -0.320 0.000 0.749 88 L CB -0.403 41.350 42.059 -0.510 0.000 0.901 88 L HN 0.133 nan 8.230 nan 0.000 0.433 89 I N -0.195 120.292 120.570 -0.138 0.000 2.179 89 I HA -0.280 3.890 4.170 0.000 0.000 0.242 89 I C 2.647 178.745 176.117 -0.031 0.000 1.088 89 I CA 1.206 62.460 61.300 -0.076 0.000 1.357 89 I CB -0.189 37.769 38.000 -0.069 0.000 1.051 89 I HN 0.261 nan 8.210 nan 0.000 0.409 90 E N 1.736 121.922 120.200 -0.023 0.000 2.058 90 E HA -0.246 4.104 4.350 0.000 0.000 0.194 90 E C 2.055 178.671 176.600 0.027 0.000 0.997 90 E CA 1.749 58.151 56.400 0.004 0.000 0.801 90 E CB -0.096 29.610 29.700 0.011 0.000 0.746 90 E HN 0.277 nan 8.360 nan 0.000 0.450 91 K N -0.199 120.230 120.400 0.048 0.000 2.097 91 K HA -0.087 4.233 4.320 0.000 0.000 0.206 91 K C 2.173 178.865 176.600 0.153 0.000 1.049 91 K CA 1.109 57.471 56.287 0.125 0.000 0.933 91 K CB -0.226 32.372 32.500 0.165 0.000 0.717 91 K HN 0.224 nan 8.250 nan 0.000 0.442 92 A N 1.595 124.486 122.820 0.117 0.000 1.898 92 A HA -0.155 4.165 4.320 0.000 0.000 0.216 92 A C 2.074 179.651 177.584 -0.012 0.000 1.181 92 A CA 1.221 53.306 52.037 0.080 0.000 0.620 92 A CB -0.326 18.699 19.000 0.041 0.000 0.819 92 A HN 0.200 nan 8.150 nan 0.000 0.442 93 R N -0.777 119.721 120.500 -0.003 0.000 2.092 93 R HA -0.046 4.294 4.340 0.000 0.000 0.231 93 R C 2.018 178.309 176.300 -0.015 0.000 1.119 93 R CA 1.322 57.418 56.100 -0.007 0.000 0.970 93 R CB -0.465 29.836 30.300 0.002 0.000 0.864 93 R HN 0.380 nan 8.270 nan 0.000 0.440 94 V N 1.029 120.934 119.914 -0.014 0.000 2.295 94 V HA -0.227 3.893 4.120 0.000 0.000 0.246 94 V C 2.208 178.264 176.094 -0.064 0.000 1.049 94 V CA 2.039 64.327 62.300 -0.020 0.000 1.024 94 V CB -0.407 31.418 31.823 0.004 0.000 0.648 94 V HN 0.280 nan 8.190 nan 0.000 0.447 95 E N 0.755 120.862 120.200 -0.155 0.000 2.204 95 E HA -0.160 4.190 4.350 0.000 0.000 0.195 95 E C 1.998 178.522 176.600 -0.125 0.000 0.990 95 E CA 1.480 57.708 56.400 -0.287 0.000 0.821 95 E CB -0.362 28.803 29.700 -0.892 0.000 0.750 95 E HN 0.538 nan 8.360 nan 0.000 0.477 96 A N 0.207 122.983 122.820 -0.074 0.000 1.897 96 A HA -0.146 4.174 4.320 0.000 0.000 0.215 96 A C 2.086 179.684 177.584 0.023 0.000 1.181 96 A CA 1.313 53.343 52.037 -0.012 0.000 0.620 96 A CB -0.377 18.625 19.000 0.003 0.000 0.821 96 A HN 0.207 nan 8.150 nan 0.000 0.443 97 Q N -0.363 119.442 119.800 0.007 0.000 2.123 97 Q HA -0.098 4.242 4.340 0.000 0.000 0.199 97 Q C 2.405 178.410 176.000 0.007 0.000 0.966 97 Q CA 1.535 57.345 55.803 0.012 0.000 0.845 97 Q CB -0.781 27.960 28.738 0.005 0.000 0.907 97 Q HN 0.629 nan 8.270 nan 0.000 0.439 98 S N 0.182 115.879 115.700 -0.004 0.000 2.368 98 S HA -0.201 4.269 4.470 0.000 0.000 0.225 98 S C 1.910 176.499 174.600 -0.019 0.000 1.030 98 S CA 1.161 59.352 58.200 -0.015 0.000 0.999 98 S CB -0.247 62.937 63.200 -0.025 0.000 0.844 98 S HN 0.470 nan 8.310 nan 0.000 0.459 99 H N 1.155 120.166 119.070 -0.098 0.000 2.353 99 H HA 0.036 4.592 4.556 0.000 0.000 0.300 99 H C 2.269 177.524 175.328 -0.121 0.000 1.090 99 H CA 1.752 57.711 56.048 -0.148 0.000 1.327 99 H CB -0.103 29.520 29.762 -0.230 0.000 1.383 99 H HN 0.412 nan 8.280 nan 0.000 0.508 100 R N -0.324 120.221 120.500 0.075 0.000 2.115 100 R HA -0.095 4.245 4.340 0.000 0.000 0.230 100 R C 2.443 178.724 176.300 -0.031 0.000 1.111 100 R CA 0.980 57.099 56.100 0.031 0.000 0.976 100 R CB -0.126 30.191 30.300 0.028 0.000 0.870 100 R HN 0.184 nan 8.270 nan 0.000 0.445 101 L N 0.584 121.785 121.223 -0.038 0.000 2.109 101 L HA -0.092 4.248 4.340 0.000 0.000 0.207 101 L C 2.131 178.959 176.870 -0.070 0.000 1.086 101 L CA 2.080 56.893 54.840 -0.044 0.000 0.760 101 L CB -0.456 41.585 42.059 -0.031 0.000 0.910 101 L HN 0.257 nan 8.230 nan 0.000 0.437 102 T N -4.400 110.088 114.554 -0.110 0.000 3.010 102 T HA 0.050 4.400 4.350 0.000 0.000 0.252 102 T C 1.615 176.214 174.700 -0.169 0.000 1.047 102 T CA 0.363 62.386 62.100 -0.128 0.000 1.140 102 T CB -0.236 68.552 68.868 -0.133 0.000 0.885 102 T HN 0.124 nan 8.240 nan 0.000 0.464 103 L N 0.840 121.902 121.223 -0.269 0.000 2.529 103 L HA 0.358 4.698 4.340 0.000 0.000 0.223 103 L C 0.764 177.546 176.870 -0.146 0.000 1.113 103 L CA 0.848 55.527 54.840 -0.269 0.000 0.861 103 L CB -1.370 40.375 42.059 -0.523 0.000 1.012 103 L HN 0.487 nan 8.230 nan 0.000 0.461 104 E N 0.983 121.119 120.200 -0.107 0.000 2.389 104 E HA -0.228 4.122 4.350 0.000 0.000 0.243 104 E C -0.412 176.166 176.600 -0.037 0.000 1.154 104 E CA 0.546 56.911 56.400 -0.058 0.000 0.723 104 E CB -0.789 28.881 29.700 -0.050 0.000 1.261 104 E HN 0.340 nan 8.360 nan 0.000 0.390 105 D N -0.984 119.409 120.400 -0.012 0.000 2.787 105 D HA 0.189 4.829 4.640 0.000 0.000 0.215 105 D C -2.756 173.598 176.300 0.091 0.000 1.246 105 D CA -1.333 52.678 54.000 0.018 0.000 0.798 105 D CB 1.582 42.398 40.800 0.026 0.000 1.649 105 D HN -0.233 nan 8.370 nan 0.000 0.507 106 P HA 0.154 nan 4.420 nan 0.000 0.274 106 P C 0.153 177.374 177.300 -0.132 0.000 1.246 106 P CA -0.562 62.506 63.100 -0.054 0.000 0.795 106 P CB 0.519 32.056 31.700 -0.272 0.000 1.006 107 V N -0.906 118.852 119.914 -0.260 0.000 2.999 107 V HA 0.240 4.360 4.120 0.000 0.000 0.307 107 V C 0.721 176.787 176.094 -0.047 0.000 1.084 107 V CA -0.070 61.924 62.300 -0.510 0.000 1.155 107 V CB -0.706 30.922 31.823 -0.327 0.000 0.975 107 V HN 0.767 nan 8.190 nan 0.000 0.490 108 T N 0.889 115.404 114.554 -0.065 0.000 2.816 108 T HA 0.429 4.779 4.350 0.000 0.000 0.282 108 T C 1.034 175.760 174.700 0.045 0.000 0.993 108 T CA -0.072 62.065 62.100 0.062 0.000 0.994 108 T CB 1.378 70.290 68.868 0.072 0.000 1.025 108 T HN 0.556 nan 8.240 nan 0.000 0.529 109 V N 0.671 120.608 119.914 0.039 0.000 2.453 109 V HA -0.081 4.039 4.120 0.000 0.000 0.247 109 V C 2.880 178.854 176.094 -0.200 0.000 1.048 109 V CA 1.791 64.073 62.300 -0.029 0.000 1.049 109 V CB -0.958 30.904 31.823 0.065 0.000 0.672 109 V HN 0.985 nan 8.190 nan 0.000 0.457 110 E N -0.088 119.970 120.200 -0.235 0.000 2.106 110 E HA -0.248 4.102 4.350 0.000 0.000 0.192 110 E C 2.155 178.564 176.600 -0.318 0.000 0.984 110 E CA 1.530 57.612 56.400 -0.530 0.000 0.806 110 E CB -0.205 29.372 29.700 -0.204 0.000 0.750 110 E HN 0.701 nan 8.360 nan 0.000 0.458 111 Y N 1.190 121.364 120.300 -0.209 0.000 2.114 111 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 111 Y C 2.339 178.134 175.900 -0.175 0.000 1.143 111 Y CA 1.590 59.596 58.100 -0.157 0.000 1.135 111 Y CB -0.415 37.963 38.460 -0.136 0.000 0.980 111 Y HN 0.056 nan 8.280 nan 0.000 0.499 112 L N -0.065 121.153 121.223 -0.009 0.000 2.079 112 L HA -0.216 4.124 4.340 0.000 0.000 0.210 112 L C 1.923 178.683 176.870 -0.184 0.000 1.081 112 L CA 2.594 57.404 54.840 -0.050 0.000 0.752 112 L CB -1.321 40.712 42.059 -0.043 0.000 0.896 112 L HN 0.388 nan 8.230 nan 0.000 0.433 113 T N -0.430 113.927 114.554 -0.328 0.000 2.701 113 T HA -0.211 4.139 4.350 0.000 0.000 0.263 113 T C 1.890 176.179 174.700 -0.686 0.000 1.040 113 T CA 1.545 63.379 62.100 -0.444 0.000 1.147 113 T CB -0.211 68.318 68.868 -0.565 0.000 0.865 113 T HN 0.349 nan 8.240 nan 0.000 0.426 114 R N -0.229 119.752 120.500 -0.864 0.000 2.127 114 R HA -0.159 4.181 4.340 0.000 0.000 0.238 114 R C 2.246 178.210 176.300 -0.560 0.000 1.134 114 R CA 1.299 56.833 56.100 -0.945 0.000 0.975 114 R CB -0.447 29.486 30.300 -0.612 0.000 0.865 114 R HN 0.505 nan 8.270 nan 0.000 0.447 115 Y N 0.249 120.210 120.300 -0.566 0.000 2.184 115 Y HA -0.120 4.430 4.550 0.000 0.000 0.290 115 Y C 1.942 177.667 175.900 -0.293 0.000 1.129 115 Y CA 1.599 59.458 58.100 -0.403 0.000 1.144 115 Y CB -0.307 37.934 38.460 -0.365 0.000 0.995 115 Y HN -0.132 nan 8.280 nan 0.000 0.513 116 V N 0.768 120.461 119.914 -0.369 0.000 2.295 116 V HA -0.333 3.787 4.120 0.000 0.000 0.246 116 V C 2.713 178.555 176.094 -0.421 0.000 1.049 116 V CA 1.885 63.942 62.300 -0.404 0.000 1.024 116 V CB -1.677 29.998 31.823 -0.247 0.000 0.648 116 V HN 0.566 nan 8.190 nan 0.000 0.447 117 A N 0.585 123.184 122.820 -0.368 0.000 1.908 117 A HA -0.133 4.187 4.320 0.000 0.000 0.218 117 A C 2.433 179.892 177.584 -0.208 0.000 1.181 117 A CA 2.062 53.953 52.037 -0.244 0.000 0.627 117 A CB -1.279 17.586 19.000 -0.224 0.000 0.818 117 A HN 0.541 nan 8.150 nan 0.000 0.445 118 G N -0.535 108.092 108.800 -0.287 0.000 2.440 118 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 118 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 118 G C 1.508 176.293 174.900 -0.191 0.000 1.154 118 G CA 1.291 46.262 45.100 -0.214 0.000 0.767 118 G HN 0.342 nan 8.290 nan 0.000 0.552 119 V N 0.485 120.193 119.914 -0.342 0.000 2.343 119 V HA -0.258 3.862 4.120 0.000 0.000 0.247 119 V C 2.893 178.981 176.094 -0.009 0.000 1.051 119 V CA 2.235 64.413 62.300 -0.204 0.000 1.036 119 V CB -0.601 30.968 31.823 -0.423 0.000 0.654 119 V HN 0.438 nan 8.190 nan 0.000 0.451 120 Q N -0.701 119.005 119.800 -0.156 0.000 2.046 120 Q HA -0.239 4.101 4.340 0.000 0.000 0.200 120 Q C 2.472 178.554 176.000 0.137 0.000 0.975 120 Q CA 1.540 57.341 55.803 -0.003 0.000 0.836 120 Q CB -0.317 28.354 28.738 -0.111 0.000 0.896 120 Q HN 0.544 nan 8.270 nan 0.000 0.428 121 Q N 1.407 121.241 119.800 0.056 0.000 2.096 121 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 121 Q C 1.991 178.045 176.000 0.090 0.000 0.982 121 Q CA 1.557 57.398 55.803 0.064 0.000 0.850 121 Q CB -0.178 28.580 28.738 0.034 0.000 0.901 121 Q HN 0.257 nan 8.270 nan 0.000 0.422 122 R N -0.889 119.676 120.500 0.109 0.000 2.105 122 R HA -0.174 4.166 4.340 0.000 0.000 0.239 122 R C 1.646 178.013 176.300 0.112 0.000 1.135 122 R CA 1.469 57.627 56.100 0.097 0.000 0.967 122 R CB -0.215 30.146 30.300 0.101 0.000 0.861 122 R HN 0.272 nan 8.270 nan 0.000 0.442 123 Y N -0.131 120.204 120.300 0.059 0.000 2.578 123 Y HA -0.054 4.496 4.550 0.000 0.000 0.297 123 Y C 1.997 177.889 175.900 -0.013 0.000 1.176 123 Y CA 1.287 59.405 58.100 0.029 0.000 1.315 123 Y CB 0.222 38.718 38.460 0.060 0.000 1.031 123 Y HN 0.224 nan 8.280 nan 0.000 0.524 124 T N -3.214 111.403 114.554 0.105 0.000 3.040 124 T HA 0.016 4.366 4.350 0.000 0.000 0.250 124 T C 0.839 175.506 174.700 -0.055 0.000 1.058 124 T CA 0.130 62.239 62.100 0.015 0.000 0.988 124 T CB -0.021 68.850 68.868 0.004 0.000 0.993 124 T HN 0.457 nan 8.240 nan 0.000 0.519 125 Q N 0.496 120.267 119.800 -0.048 0.000 2.248 125 Q HA 0.511 4.851 4.340 0.000 0.000 0.324 125 Q C -1.156 174.797 176.000 -0.078 0.000 0.867 125 Q CA -0.592 55.167 55.803 -0.075 0.000 1.101 125 Q CB 0.719 29.420 28.738 -0.063 0.000 1.328 125 Q HN 0.162 nan 8.270 nan 0.000 0.408 126 S N -0.061 115.576 115.700 -0.104 0.000 2.526 126 S HA 0.772 5.242 4.470 0.000 0.000 0.293 126 S C 0.031 174.552 174.600 -0.133 0.000 1.092 126 S CA -0.468 57.653 58.200 -0.132 0.000 0.980 126 S CB 1.729 64.806 63.200 -0.205 0.000 1.048 126 S HN 0.520 nan 8.310 nan 0.000 0.483 127 G N 0.081 108.804 108.800 -0.128 0.000 2.527 127 G HA2 0.451 4.411 3.960 0.000 0.000 0.248 127 G HA3 0.451 4.411 3.960 0.000 0.000 0.248 127 G C 1.072 175.888 174.900 -0.140 0.000 1.231 127 G CA 0.145 45.159 45.100 -0.144 0.000 0.838 127 G HN 1.542 nan 8.290 nan 0.000 0.570 128 G N -1.360 107.345 108.800 -0.158 0.000 2.155 128 G HA2 0.030 3.990 3.960 0.000 0.000 0.257 128 G HA3 0.030 3.990 3.960 0.000 0.000 0.257 128 G C 0.344 175.322 174.900 0.130 0.000 0.983 128 G CA 1.157 46.267 45.100 0.017 0.000 0.676 128 G HN 2.146 nan 8.290 nan 0.000 0.528 129 V N -2.885 117.033 119.914 0.006 0.000 3.007 129 V HA 0.944 5.064 4.120 0.000 0.000 0.311 129 V C -0.029 176.066 176.094 0.000 0.000 1.120 129 V CA -0.824 61.467 62.300 -0.015 0.000 0.980 129 V CB 1.763 33.488 31.823 -0.162 0.000 1.033 129 V HN 0.904 nan 8.190 nan 0.000 0.429 130 R N 2.384 122.891 120.500 0.011 0.000 2.643 130 R HA 0.806 5.146 4.340 0.000 0.000 0.272 130 R C -2.791 173.504 176.300 -0.009 0.000 0.995 130 R CA -1.765 54.337 56.100 0.004 0.000 1.032 130 R CB 1.069 31.369 30.300 -0.000 0.000 1.126 130 R HN 0.508 nan 8.270 nan 0.000 0.505 131 P HA 0.053 nan 4.420 nan 0.000 0.272 131 P C -0.986 176.273 177.300 -0.067 0.000 1.240 131 P CA -0.224 62.895 63.100 0.032 0.000 0.791 131 P CB 0.289 32.026 31.700 0.063 0.000 0.978 132 F N 0.110 120.031 119.950 -0.047 0.000 2.504 132 F HA 0.280 4.807 4.527 0.000 0.000 0.369 132 F C 1.785 177.558 175.800 -0.045 0.000 1.082 132 F CA 0.447 58.386 58.000 -0.101 0.000 1.216 132 F CB -0.032 38.855 39.000 -0.188 0.000 1.108 132 F HN 0.277 nan 8.300 nan 0.000 0.554 133 G N 3.501 112.371 108.800 0.116 0.000 3.581 133 G HA2 0.434 4.394 3.960 0.000 0.000 0.255 133 G HA3 0.434 4.394 3.960 0.000 0.000 0.255 133 G C -0.732 174.230 174.900 0.104 0.000 1.121 133 G CA -0.063 45.094 45.100 0.095 0.000 1.739 133 G HN 0.420 nan 8.290 nan 0.000 0.646 134 V N -0.558 119.423 119.914 0.113 0.000 2.971 134 V HA 0.677 4.797 4.120 0.000 0.000 0.309 134 V C -0.390 175.741 176.094 0.061 0.000 1.130 134 V CA -0.808 61.543 62.300 0.086 0.000 0.964 134 V CB 2.303 34.123 31.823 -0.004 0.000 1.029 134 V HN 0.210 nan 8.190 nan 0.000 0.427 135 S N 1.389 117.138 115.700 0.082 0.000 2.536 135 S HA 0.852 5.322 4.470 0.000 0.000 0.287 135 S C -0.372 174.269 174.600 0.067 0.000 1.101 135 S CA -0.424 57.804 58.200 0.047 0.000 0.950 135 S CB 1.934 65.150 63.200 0.027 0.000 1.056 135 S HN 1.093 nan 8.310 nan 0.000 0.481 136 T N 0.988 115.560 114.554 0.031 0.000 2.916 136 T HA 0.775 5.125 4.350 0.000 0.000 0.292 136 T C -1.076 173.633 174.700 0.016 0.000 1.055 136 T CA -0.815 61.312 62.100 0.045 0.000 1.009 136 T CB 0.803 69.680 68.868 0.015 0.000 1.118 136 T HN 0.403 nan 8.240 nan 0.000 0.497 137 L N 2.050 123.281 121.223 0.013 0.000 2.349 137 L HA 0.614 4.954 4.340 0.000 0.000 0.278 137 L C -0.864 176.019 176.870 0.021 0.000 0.996 137 L CA -0.959 53.879 54.840 -0.004 0.000 0.825 137 L CB 1.643 43.670 42.059 -0.052 0.000 1.243 137 L HN 0.621 nan 8.230 nan 0.000 0.412 138 I N 2.989 123.593 120.570 0.056 0.000 2.436 138 I HA 0.741 4.911 4.170 0.000 0.000 0.289 138 I C -0.207 175.946 176.117 0.060 0.000 1.010 138 I CA -0.327 60.999 61.300 0.044 0.000 1.098 138 I CB 2.031 40.050 38.000 0.032 0.000 1.266 138 I HN 0.650 nan 8.210 nan 0.000 0.434 139 A N 4.238 127.058 122.820 -0.000 0.000 2.515 139 A HA 1.032 5.352 4.320 0.000 0.000 0.296 139 A C -0.345 177.185 177.584 -0.090 0.000 1.094 139 A CA -0.225 51.788 52.037 -0.040 0.000 0.718 139 A CB 2.016 20.980 19.000 -0.060 0.000 1.307 139 A HN 0.950 nan 8.150 nan 0.000 0.408 140 G N -0.881 107.808 108.800 -0.186 0.000 2.344 140 G HA2 0.503 4.463 3.960 0.000 0.000 0.282 140 G HA3 0.503 4.463 3.960 0.000 0.000 0.282 140 G C -1.912 172.767 174.900 -0.369 0.000 1.281 140 G CA -0.645 44.352 45.100 -0.170 0.000 0.877 140 G HN 0.830 nan 8.290 nan 0.000 0.494 141 F N 1.091 121.101 119.950 0.099 0.000 2.518 141 F HA 0.446 4.973 4.527 0.000 0.000 0.323 141 F C -0.211 175.705 175.800 0.194 0.000 1.129 141 F CA -0.657 57.420 58.000 0.128 0.000 0.920 141 F CB 2.132 41.194 39.000 0.104 0.000 1.160 141 F HN 0.220 nan 8.300 nan 0.000 0.440 142 D N 4.069 124.648 120.400 0.298 0.000 2.449 142 D HA 0.051 4.691 4.640 0.000 0.000 0.236 142 D C -2.036 174.380 176.300 0.193 0.000 1.149 142 D CA -1.138 53.002 54.000 0.233 0.000 0.878 142 D CB 0.455 41.352 40.800 0.161 0.000 1.198 142 D HN 0.221 nan 8.370 nan 0.000 0.446 143 P HA -0.051 nan 4.420 nan 0.000 0.207 143 P C -0.630 176.690 177.300 0.033 0.000 1.333 143 P CA 0.960 64.058 63.100 -0.003 0.000 0.881 143 P CB -0.025 31.635 31.700 -0.066 0.000 1.634 144 D N -0.298 120.154 120.400 0.087 0.000 6.588 144 D HA -0.121 4.519 4.640 0.000 0.000 0.295 144 D C -1.116 175.276 176.300 0.154 0.000 2.143 144 D CA -0.265 53.809 54.000 0.123 0.000 1.663 144 D CB -0.672 40.223 40.800 0.159 0.000 1.101 144 D HN 0.222 nan 8.370 nan 0.000 0.951 145 E N -0.269 120.137 120.200 0.343 0.000 6.122 145 E HA -0.165 4.185 4.350 0.000 0.000 0.406 145 E C -2.446 174.332 176.600 0.297 0.000 0.703 145 E CA 0.299 56.876 56.400 0.294 0.000 1.006 145 E CB -0.101 29.698 29.700 0.165 0.000 0.811 145 E HN 0.280 nan 8.360 nan 0.000 0.341 146 P HA 0.048 nan 4.420 nan 0.000 0.269 146 P C -0.907 176.227 177.300 -0.277 0.000 1.209 146 P CA 0.378 63.245 63.100 -0.389 0.000 0.776 146 P CB 0.644 32.284 31.700 -0.099 0.000 0.876 147 K N 2.295 122.461 120.400 -0.390 0.000 2.378 147 K HA 0.585 4.905 4.320 0.000 0.000 0.252 147 K C -0.874 175.652 176.600 -0.123 0.000 0.931 147 K CA -0.920 55.275 56.287 -0.153 0.000 0.794 147 K CB 2.233 34.739 32.500 0.011 0.000 1.181 147 K HN 0.383 nan 8.250 nan 0.000 0.425 148 L N 2.962 124.096 121.223 -0.147 0.000 2.476 148 L HA 0.482 4.822 4.340 0.000 0.000 0.269 148 L C -1.925 174.849 176.870 -0.161 0.000 0.965 148 L CA -0.412 54.380 54.840 -0.081 0.000 0.845 148 L CB 1.196 43.211 42.059 -0.074 0.000 1.259 148 L HN 0.569 nan 8.230 nan 0.000 0.403 149 Y N 2.444 122.795 120.300 0.085 0.000 2.602 149 Y HA 0.716 5.266 4.550 0.000 0.000 0.342 149 Y C -0.421 175.557 175.900 0.130 0.000 1.029 149 Y CA -0.524 57.680 58.100 0.173 0.000 1.080 149 Y CB 2.028 40.578 38.460 0.150 0.000 1.284 149 Y HN 0.563 nan 8.280 nan 0.000 0.485 150 Q N 1.370 121.393 119.800 0.373 0.000 2.331 150 Q HA 0.527 4.867 4.340 0.000 0.000 0.272 150 Q C -1.563 174.575 176.000 0.231 0.000 1.062 150 Q CA -0.694 55.211 55.803 0.170 0.000 0.806 150 Q CB 2.540 31.243 28.738 -0.059 0.000 1.312 150 Q HN 0.870 nan 8.270 nan 0.000 0.431 151 T N -0.022 114.606 114.554 0.124 0.000 2.916 151 T HA 0.751 5.101 4.350 0.000 0.000 0.292 151 T C -0.676 174.060 174.700 0.060 0.000 1.055 151 T CA -0.679 61.489 62.100 0.114 0.000 1.009 151 T CB 1.973 70.859 68.868 0.031 0.000 1.118 151 T HN 0.668 nan 8.240 nan 0.000 0.497 152 E N 0.725 120.963 120.200 0.063 0.000 2.416 152 E HA 0.463 4.813 4.350 0.000 0.000 0.273 152 E C -2.594 174.032 176.600 0.043 0.000 0.935 152 E CA -2.510 53.917 56.400 0.047 0.000 0.784 152 E CB 1.387 31.120 29.700 0.055 0.000 1.301 152 E HN 0.214 nan 8.360 nan 0.000 0.454 153 P HA -0.337 nan 4.420 nan 0.000 0.220 153 P C 1.544 178.886 177.300 0.069 0.000 1.155 153 P CA 2.651 65.796 63.100 0.076 0.000 0.880 153 P CB 0.003 31.750 31.700 0.079 0.000 0.790 154 S N -2.146 113.584 115.700 0.051 0.000 2.419 154 S HA -0.025 4.445 4.470 0.000 0.000 0.233 154 S C 1.787 176.418 174.600 0.052 0.000 1.016 154 S CA 1.383 59.608 58.200 0.042 0.000 0.974 154 S CB -1.348 61.873 63.200 0.034 0.000 0.786 154 S HN 0.353 nan 8.310 nan 0.000 0.492 155 G N 0.311 109.146 108.800 0.059 0.000 2.184 155 G HA2 -0.131 3.829 3.960 0.000 0.000 0.206 155 G HA3 -0.131 3.829 3.960 0.000 0.000 0.206 155 G C -0.007 174.970 174.900 0.128 0.000 0.995 155 G CA -0.079 45.058 45.100 0.061 0.000 0.651 155 G HN 0.462 nan 8.290 nan 0.000 0.511 156 I N 1.314 121.957 120.570 0.122 0.000 2.575 156 I HA 0.504 4.674 4.170 0.000 0.000 0.285 156 I C 0.646 176.902 176.117 0.232 0.000 1.085 156 I CA -0.295 61.088 61.300 0.138 0.000 1.403 156 I CB 0.412 38.459 38.000 0.078 0.000 1.409 156 I HN 0.355 nan 8.210 nan 0.000 0.557 157 Y N 3.055 123.400 120.300 0.075 0.000 2.615 157 Y HA 0.755 5.305 4.550 0.000 0.000 0.341 157 Y C -0.727 175.285 175.900 0.186 0.000 1.089 157 Y CA -1.393 56.786 58.100 0.133 0.000 1.049 157 Y CB 1.363 39.874 38.460 0.085 0.000 1.296 157 Y HN 0.584 nan 8.280 nan 0.000 0.470 158 S N -0.076 115.807 115.700 0.306 0.000 2.611 158 S HA 0.616 5.086 4.470 0.000 0.000 0.270 158 S C -1.310 173.427 174.600 0.229 0.000 1.131 158 S CA -0.627 57.663 58.200 0.149 0.000 0.826 158 S CB 0.747 63.906 63.200 -0.069 0.000 1.095 158 S HN 1.461 nan 8.310 nan 0.000 0.461 159 S N -0.147 115.442 115.700 -0.186 0.000 2.578 159 S HA 0.830 5.300 4.470 0.000 0.000 0.283 159 S C -1.334 173.032 174.600 -0.390 0.000 1.195 159 S CA -0.596 57.306 58.200 -0.497 0.000 1.050 159 S CB 0.067 62.691 63.200 -0.960 0.000 1.012 159 S HN 0.734 nan 8.310 nan 0.000 0.511 160 W N 0.222 121.342 121.300 -0.300 0.000 2.864 160 W HA 0.552 5.212 4.660 -0.000 0.000 0.343 160 W C 1.092 177.461 176.519 -0.249 0.000 1.109 160 W CA -0.858 56.352 57.345 -0.225 0.000 1.192 160 W CB 1.570 30.921 29.460 -0.181 0.000 1.426 160 W HN 0.667 nan 8.180 nan 0.000 0.529 161 S N 0.969 116.633 115.700 -0.060 0.000 2.395 161 S HA 0.372 4.842 4.470 0.000 0.000 0.225 161 S C 0.367 174.722 174.600 -0.407 0.000 1.027 161 S CA 0.963 59.018 58.200 -0.242 0.000 0.965 161 S CB 0.004 62.984 63.200 -0.368 0.000 0.812 161 S HN 0.499 nan 8.310 nan 0.000 0.482 162 A N 0.433 123.073 122.820 -0.301 0.000 2.594 162 A HA 0.752 5.072 4.320 0.000 0.000 0.296 162 A C -1.330 176.195 177.584 -0.098 0.000 1.061 162 A CA -0.574 51.313 52.037 -0.250 0.000 0.689 162 A CB 1.584 20.324 19.000 -0.434 0.000 1.280 162 A HN 0.065 nan 8.150 nan 0.000 0.406 163 Q N -0.139 119.549 119.800 -0.186 0.000 2.633 163 Q HA 0.772 5.112 4.340 0.000 0.000 0.289 163 Q C -1.090 174.727 176.000 -0.304 0.000 0.940 163 Q CA 0.197 55.766 55.803 -0.390 0.000 0.785 163 Q CB 2.009 30.220 28.738 -0.878 0.000 1.467 163 Q HN 1.412 nan 8.270 nan 0.000 0.401 164 T N 1.725 116.084 114.554 -0.326 0.000 2.900 164 T HA 0.869 5.219 4.350 0.000 0.000 0.303 164 T C -1.332 173.233 174.700 -0.224 0.000 1.142 164 T CA -0.320 61.651 62.100 -0.214 0.000 1.007 164 T CB 0.630 69.419 68.868 -0.130 0.000 1.156 164 T HN 0.687 nan 8.240 nan 0.000 0.490 165 I N -0.202 120.269 120.570 -0.165 0.000 3.102 165 I HA 0.909 5.079 4.170 0.000 0.000 0.310 165 I C 0.210 176.269 176.117 -0.096 0.000 1.246 165 I CA -0.762 60.459 61.300 -0.131 0.000 0.979 165 I CB 1.736 39.664 38.000 -0.121 0.000 1.267 165 I HN 1.145 nan 8.210 nan 0.000 0.451 166 G N 2.827 111.587 108.800 -0.067 0.000 2.549 166 G HA2 -0.058 3.902 3.960 0.000 0.000 0.404 166 G HA3 -0.058 3.902 3.960 0.000 0.000 0.404 166 G C -0.614 174.259 174.900 -0.046 0.000 1.292 166 G CA -0.415 44.653 45.100 -0.054 0.000 0.935 166 G HN 1.249 nan 8.290 nan 0.000 0.512 167 R N 0.220 120.695 120.500 -0.041 0.000 2.570 167 R HA 0.367 4.707 4.340 0.000 0.000 0.277 167 R C 0.763 177.039 176.300 -0.039 0.000 1.039 167 R CA 0.738 56.818 56.100 -0.034 0.000 1.065 167 R CB -0.314 29.967 30.300 -0.031 0.000 0.964 167 R HN 1.079 nan 8.270 nan 0.000 0.428 168 N N 0.091 118.773 118.700 -0.030 0.000 2.753 168 N HA -0.281 4.459 4.740 0.000 0.000 0.251 168 N C 0.493 175.984 175.510 -0.033 0.000 1.097 168 N CA 1.012 54.045 53.050 -0.029 0.000 0.786 168 N CB -0.813 37.654 38.487 -0.034 0.000 1.137 168 N HN 0.869 nan 8.380 nan 0.000 0.566 169 S N -0.500 115.176 115.700 -0.040 0.000 2.423 169 S HA -0.098 4.372 4.470 0.000 0.000 0.231 169 S C 1.692 176.273 174.600 -0.031 0.000 1.014 169 S CA 1.042 59.212 58.200 -0.051 0.000 0.965 169 S CB 0.059 63.216 63.200 -0.072 0.000 0.785 169 S HN 0.246 nan 8.310 nan 0.000 0.495 170 K N 1.569 121.959 120.400 -0.017 0.000 2.009 170 K HA -0.029 4.291 4.320 0.000 0.000 0.210 170 K C 2.315 178.925 176.600 0.016 0.000 1.049 170 K CA 2.130 58.418 56.287 0.001 0.000 0.929 170 K CB -1.207 31.296 32.500 0.006 0.000 0.714 170 K HN 0.462 nan 8.250 nan 0.000 0.440 171 T N 0.070 114.632 114.554 0.013 0.000 2.595 171 T HA -0.182 4.168 4.350 0.000 0.000 0.264 171 T C 1.736 176.469 174.700 0.056 0.000 1.058 171 T CA 1.792 63.908 62.100 0.028 0.000 1.166 171 T CB -0.645 68.226 68.868 0.006 0.000 0.863 171 T HN 0.153 nan 8.240 nan 0.000 0.415 172 V N 1.630 121.560 119.914 0.027 0.000 2.568 172 V HA -0.168 3.952 4.120 0.000 0.000 0.253 172 V C 2.474 178.637 176.094 0.116 0.000 1.072 172 V CA 2.208 64.540 62.300 0.053 0.000 1.084 172 V CB -0.585 31.223 31.823 -0.024 0.000 0.676 172 V HN 0.385 nan 8.190 nan 0.000 0.469 173 R N -0.563 119.972 120.500 0.057 0.000 2.075 173 R HA -0.164 4.176 4.340 0.000 0.000 0.232 173 R C 2.267 178.620 176.300 0.089 0.000 1.126 173 R CA 1.865 57.995 56.100 0.050 0.000 0.963 173 R CB -0.241 30.063 30.300 0.007 0.000 0.858 173 R HN 0.554 nan 8.270 nan 0.000 0.435 174 E N 0.052 120.308 120.200 0.094 0.000 2.058 174 E HA -0.210 4.140 4.350 0.000 0.000 0.194 174 E C 1.478 178.144 176.600 0.111 0.000 0.997 174 E CA 1.542 57.996 56.400 0.089 0.000 0.801 174 E CB -0.400 29.351 29.700 0.084 0.000 0.746 174 E HN 0.331 nan 8.360 nan 0.000 0.450 175 F N 0.681 120.643 119.950 0.020 0.000 2.065 175 F HA -0.235 4.292 4.527 0.000 0.000 0.298 175 F C 1.806 177.634 175.800 0.046 0.000 1.112 175 F CA 1.595 59.611 58.000 0.027 0.000 1.212 175 F CB -0.320 38.691 39.000 0.018 0.000 0.975 175 F HN -0.000 nan 8.300 nan 0.000 0.476 176 L N 0.051 121.361 121.223 0.145 0.000 2.083 176 L HA -0.199 4.141 4.340 0.000 0.000 0.209 176 L C 2.314 179.198 176.870 0.024 0.000 1.083 176 L CA 1.615 56.496 54.840 0.068 0.000 0.752 176 L CB -0.811 41.323 42.059 0.125 0.000 0.899 176 L HN 0.212 nan 8.230 nan 0.000 0.433 177 E N 0.634 120.851 120.200 0.029 0.000 2.268 177 E HA -0.169 4.181 4.350 0.000 0.000 0.195 177 E C 1.190 177.791 176.600 0.002 0.000 0.995 177 E CA 0.788 57.210 56.400 0.036 0.000 0.836 177 E CB 0.072 29.799 29.700 0.045 0.000 0.763 177 E HN 0.503 nan 8.360 nan 0.000 0.491 178 K N -0.356 120.005 120.400 -0.064 0.000 2.618 178 K HA 0.219 4.539 4.320 0.000 0.000 0.207 178 K C 0.330 176.817 176.600 -0.188 0.000 1.058 178 K CA -0.105 56.128 56.287 -0.091 0.000 1.086 178 K CB 0.549 33.006 32.500 -0.071 0.000 0.827 178 K HN -0.119 nan 8.250 nan 0.000 0.481 179 N N -0.156 118.418 118.700 -0.211 0.000 1.986 179 N HA 0.054 4.794 4.740 0.000 0.000 0.227 179 N C -1.338 174.111 175.510 -0.102 0.000 1.387 179 N CA -0.111 52.765 53.050 -0.289 0.000 0.810 179 N CB 0.641 38.668 38.487 -0.767 0.000 1.140 179 N HN 0.204 nan 8.380 nan 0.000 0.504 183 P HA 0.050 nan 4.420 nan 0.000 0.225 183 P C 0.715 178.022 177.300 0.013 0.000 1.054 183 P CA 0.691 63.774 63.100 -0.028 0.000 1.244 183 P CB -0.467 31.250 31.700 0.027 0.000 1.310 184 A N 2.338 125.159 122.820 0.002 0.000 2.272 184 A HA -0.045 4.275 4.320 0.000 0.000 0.213 184 A C 0.910 178.515 177.584 0.034 0.000 1.183 184 A CA 1.244 53.292 52.037 0.018 0.000 0.719 184 A CB -0.423 18.581 19.000 0.007 0.000 0.771 184 A HN 0.382 nan 8.150 nan 0.000 0.484 185 T N -2.190 112.390 114.554 0.044 0.000 2.903 185 T HA 0.351 4.701 4.350 0.000 0.000 0.299 185 T C 1.164 175.909 174.700 0.075 0.000 1.093 185 T CA -0.354 61.780 62.100 0.056 0.000 1.002 185 T CB 1.956 70.856 68.868 0.053 0.000 1.127 185 T HN -0.120 nan 8.240 nan 0.000 0.488 186 V N 1.472 121.433 119.914 0.078 0.000 2.332 186 V HA -0.151 3.969 4.120 0.000 0.000 0.248 186 V C 2.476 178.636 176.094 0.111 0.000 1.055 186 V CA 2.000 64.352 62.300 0.086 0.000 1.038 186 V CB -0.479 31.390 31.823 0.078 0.000 0.651 186 V HN 0.944 nan 8.190 nan 0.000 0.450 187 E N 0.706 120.990 120.200 0.139 0.000 2.015 187 E HA -0.267 4.083 4.350 0.000 0.000 0.191 187 E C 2.263 179.009 176.600 0.244 0.000 0.991 187 E CA 1.599 58.141 56.400 0.236 0.000 0.802 187 E CB -0.137 29.663 29.700 0.167 0.000 0.759 187 E HN 0.867 nan 8.360 nan 0.000 0.447 188 E N 0.030 120.319 120.200 0.148 0.000 2.333 188 E HA -0.179 4.171 4.350 0.000 0.000 0.198 188 E C 2.190 178.860 176.600 0.117 0.000 1.007 188 E CA 0.928 57.405 56.400 0.128 0.000 0.845 188 E CB -0.384 29.359 29.700 0.071 0.000 0.766 188 E HN 0.241 nan 8.360 nan 0.000 0.507 189 C N 0.445 119.806 119.300 0.102 0.000 2.500 189 C HA -0.001 4.459 4.460 0.000 0.000 0.279 189 C C 2.616 177.642 174.990 0.060 0.000 1.288 189 C CA 0.489 59.561 59.018 0.090 0.000 1.710 189 C CB -0.700 27.093 27.740 0.089 0.000 2.052 189 C HN 0.389 nan 8.230 nan 0.000 0.488 190 V N 1.565 121.483 119.914 0.008 0.000 2.469 190 V HA -0.219 3.901 4.120 0.000 0.000 0.251 190 V C 2.576 178.563 176.094 -0.178 0.000 1.064 190 V CA 2.333 64.532 62.300 -0.168 0.000 1.066 190 V CB -0.869 30.706 31.823 -0.412 0.000 0.667 190 V HN 0.617 nan 8.190 nan 0.000 0.461 191 K N -0.020 120.416 120.400 0.060 0.000 2.002 191 K HA -0.206 4.114 4.320 0.000 0.000 0.209 191 K C 2.206 178.892 176.600 0.143 0.000 1.048 191 K CA 1.735 58.151 56.287 0.214 0.000 0.930 191 K CB -0.312 32.383 32.500 0.324 0.000 0.714 191 K HN 0.327 nan 8.250 nan 0.000 0.438 192 L N 1.577 122.891 121.223 0.153 0.000 2.081 192 L HA -0.183 4.157 4.340 0.000 0.000 0.212 192 L C 1.960 178.952 176.870 0.203 0.000 1.080 192 L CA 2.019 56.987 54.840 0.212 0.000 0.754 192 L CB -0.824 41.350 42.059 0.192 0.000 0.893 192 L HN 0.248 nan 8.230 nan 0.000 0.433 193 T N -1.304 113.309 114.554 0.097 0.000 2.737 193 T HA -0.139 4.211 4.350 0.000 0.000 0.265 193 T C 1.950 176.635 174.700 -0.024 0.000 1.038 193 T CA 1.643 63.764 62.100 0.035 0.000 1.144 193 T CB -0.361 68.496 68.868 -0.019 0.000 0.866 193 T HN 0.210 nan 8.240 nan 0.000 0.434 194 V N 1.514 121.399 119.914 -0.048 0.000 2.287 194 V HA -0.202 3.918 4.120 0.000 0.000 0.248 194 V C 2.621 178.665 176.094 -0.083 0.000 1.053 194 V CA 1.666 63.927 62.300 -0.066 0.000 1.027 194 V CB -0.628 31.171 31.823 -0.040 0.000 0.646 194 V HN 0.364 nan 8.190 nan 0.000 0.447 195 R N 0.872 121.345 120.500 -0.045 0.000 2.094 195 R HA -0.195 4.145 4.340 0.000 0.000 0.239 195 R C 2.669 178.619 176.300 -0.583 0.000 1.137 195 R CA 2.025 58.030 56.100 -0.158 0.000 0.943 195 R CB -0.674 29.692 30.300 0.109 0.000 0.850 195 R HN 0.724 nan 8.270 nan 0.000 0.433 196 S N 0.783 116.147 115.700 -0.560 0.000 2.383 196 S HA -0.126 4.344 4.470 0.000 0.000 0.229 196 S C 2.034 176.393 174.600 -0.402 0.000 1.030 196 S CA 1.039 58.806 58.200 -0.722 0.000 1.002 196 S CB -0.422 62.754 63.200 -0.039 0.000 0.829 196 S HN 0.244 nan 8.310 nan 0.000 0.467 197 L N 0.545 121.623 121.223 -0.242 0.000 2.109 197 L HA 0.113 4.453 4.340 0.000 0.000 0.207 197 L C 2.477 179.244 176.870 -0.171 0.000 1.086 197 L CA 0.782 55.521 54.840 -0.169 0.000 0.760 197 L CB -0.492 41.495 42.059 -0.120 0.000 0.910 197 L HN 0.310 nan 8.230 nan 0.000 0.437 198 L N -0.463 120.645 121.223 -0.192 0.000 2.265 198 L HA -0.169 4.171 4.340 0.000 0.000 0.215 198 L C 2.384 179.157 176.870 -0.162 0.000 1.117 198 L CA 0.682 55.431 54.840 -0.150 0.000 0.782 198 L CB -0.477 41.505 42.059 -0.129 0.000 0.914 198 L HN 0.291 nan 8.230 nan 0.000 0.441 199 E N -0.375 119.680 120.200 -0.242 0.000 2.338 199 E HA -0.107 4.243 4.350 0.000 0.000 0.197 199 E C 1.815 178.347 176.600 -0.113 0.000 1.007 199 E CA 0.932 57.218 56.400 -0.191 0.000 0.849 199 E CB 0.268 29.811 29.700 -0.262 0.000 0.774 199 E HN 0.389 nan 8.360 nan 0.000 0.506 200 V N -0.815 119.032 119.914 -0.111 0.000 3.368 200 V HA -0.019 4.101 4.120 0.000 0.000 0.255 200 V C 1.904 177.957 176.094 -0.068 0.000 1.466 200 V CA 0.203 62.457 62.300 -0.077 0.000 1.095 200 V CB 0.842 32.621 31.823 -0.074 0.000 0.899 200 V HN -0.047 nan 8.190 nan 0.000 0.440 201 V N -0.166 119.702 119.914 -0.076 0.000 2.667 201 V HA -0.049 4.071 4.120 0.000 0.000 0.252 201 V C 0.759 176.823 176.094 -0.050 0.000 1.065 201 V CA 0.789 63.051 62.300 -0.063 0.000 1.083 201 V CB -0.689 31.093 31.823 -0.067 0.000 0.692 201 V HN 0.760 nan 8.190 nan 0.000 0.468 202 Q N 0.412 120.182 119.800 -0.050 0.000 2.401 202 Q HA -0.167 4.173 4.340 0.000 0.000 0.355 202 Q C 0.444 176.425 176.000 -0.032 0.000 1.355 202 Q CA 1.194 56.975 55.803 -0.038 0.000 0.971 202 Q CB -2.277 26.443 28.738 -0.031 0.000 1.102 202 Q HN 0.695 nan 8.270 nan 0.000 0.309 207 A N 1.664 124.477 122.820 -0.012 0.000 1.908 207 A HA -0.027 4.293 4.320 0.000 0.000 0.218 207 A C 2.162 179.740 177.584 -0.010 0.000 1.181 207 A CA 2.283 54.316 52.037 -0.005 0.000 0.627 207 A CB -0.118 18.883 19.000 0.002 0.000 0.818 207 A HN 0.876 nan 8.150 nan 0.000 0.445 208 K N -0.599 119.794 120.400 -0.012 0.000 2.444 208 K HA 0.139 4.459 4.320 0.000 0.000 0.193 208 K C 0.407 176.994 176.600 -0.021 0.000 1.024 208 K CA 0.807 57.086 56.287 -0.014 0.000 1.077 208 K CB -0.035 32.459 32.500 -0.010 0.000 0.833 208 K HN 0.321 nan 8.250 nan 0.000 0.517 209 N N 0.760 119.444 118.700 -0.027 0.000 2.214 209 N HA 0.188 4.928 4.740 0.000 0.000 0.214 209 N C -0.759 174.724 175.510 -0.046 0.000 1.132 209 N CA 0.078 53.107 53.050 -0.036 0.000 0.856 209 N CB 0.833 39.299 38.487 -0.035 0.000 1.020 209 N HN 0.224 nan 8.380 nan 0.000 0.509 210 I N 1.734 122.279 120.570 -0.043 0.000 2.500 210 I HA 0.153 4.323 4.170 0.000 0.000 0.286 210 I C -0.675 175.411 176.117 -0.051 0.000 1.063 210 I CA -0.571 60.697 61.300 -0.053 0.000 1.062 210 I CB 1.929 39.897 38.000 -0.053 0.000 1.223 210 I HN -0.003 nan 8.210 nan 0.000 0.435 211 E N 7.672 127.836 120.200 -0.060 0.000 2.207 211 E HA 0.784 5.134 4.350 0.000 0.000 0.270 211 E C -1.212 175.348 176.600 -0.067 0.000 0.927 211 E CA -0.849 55.518 56.400 -0.055 0.000 0.799 211 E CB 3.002 32.672 29.700 -0.049 0.000 1.172 211 E HN 0.376 nan 8.360 nan 0.000 0.404 212 I N 1.472 122.003 120.570 -0.065 0.000 2.730 212 I HA 0.344 4.514 4.170 0.000 0.000 0.298 212 I C -0.769 175.316 176.117 -0.053 0.000 1.089 212 I CA -0.872 60.383 61.300 -0.076 0.000 1.041 212 I CB 2.582 40.510 38.000 -0.121 0.000 1.235 212 I HN 0.595 nan 8.210 nan 0.000 0.423 213 T N 4.272 118.801 114.554 -0.042 0.000 2.881 213 T HA 0.492 4.842 4.350 0.000 0.000 0.290 213 T C -0.577 174.119 174.700 -0.005 0.000 1.000 213 T CA -0.412 61.678 62.100 -0.018 0.000 0.978 213 T CB 2.342 71.204 68.868 -0.009 0.000 0.997 213 T HN 0.203 nan 8.240 nan 0.000 0.443 214 V N 3.488 123.410 119.914 0.013 0.000 2.398 214 V HA 0.587 4.707 4.120 0.000 0.000 0.286 214 V C -0.195 175.944 176.094 0.075 0.000 1.026 214 V CA -0.766 61.557 62.300 0.039 0.000 0.868 214 V CB 1.678 33.523 31.823 0.037 0.000 0.982 214 V HN 0.652 nan 8.190 nan 0.000 0.443 215 V N 6.732 126.717 119.914 0.119 0.000 2.378 215 V HA 0.578 4.698 4.120 0.000 0.000 0.288 215 V C -0.149 176.159 176.094 0.357 0.000 1.016 215 V CA -0.365 62.051 62.300 0.193 0.000 0.840 215 V CB 1.349 33.271 31.823 0.165 0.000 0.994 215 V HN 0.944 nan 8.190 nan 0.000 0.431 216 K N 6.097 126.641 120.400 0.239 0.000 2.258 216 K HA 0.625 4.945 4.320 0.000 0.000 0.236 216 K C -2.675 173.753 176.600 -0.286 0.000 1.008 216 K CA -1.998 54.311 56.287 0.038 0.000 0.869 216 K CB 1.614 34.090 32.500 -0.041 0.000 1.171 216 K HN 0.384 nan 8.250 nan 0.000 0.447 217 P HA -0.059 nan 4.420 nan 0.000 0.270 217 P C -1.157 175.997 177.300 -0.243 0.000 1.227 217 P CA 0.395 62.982 63.100 -0.855 0.000 0.788 217 P CB 0.224 31.462 31.700 -0.771 0.000 0.926 218 D N 0.339 120.683 120.400 -0.093 0.000 2.705 218 D HA -0.151 4.489 4.640 0.000 0.000 0.240 218 D C -0.336 175.980 176.300 0.027 0.000 1.137 218 D CA 1.358 55.347 54.000 -0.018 0.000 0.677 218 D CB -2.214 38.557 40.800 -0.048 0.000 1.049 218 D HN 0.408 nan 8.370 nan 0.000 0.427 219 S N -1.550 114.212 115.700 0.103 0.000 3.521 219 S HA -0.267 4.203 4.470 0.000 0.000 0.328 219 S C 0.115 174.762 174.600 0.077 0.000 1.165 219 S CA 0.985 59.255 58.200 0.117 0.000 0.941 219 S CB -0.635 62.618 63.200 0.088 0.000 0.951 219 S HN 0.611 nan 8.310 nan 0.000 0.539 220 D N 1.025 121.461 120.400 0.060 0.000 2.468 220 D HA 0.569 5.209 4.640 0.000 0.000 0.218 220 D C -0.337 176.003 176.300 0.068 0.000 1.155 220 D CA -0.080 53.945 54.000 0.041 0.000 0.924 220 D CB 0.002 40.804 40.800 0.004 0.000 1.029 220 D HN 0.394 nan 8.370 nan 0.000 0.515 221 I N 2.916 123.525 120.570 0.065 0.000 2.498 221 I HA 0.436 4.606 4.170 0.000 0.000 0.290 221 I C -0.725 175.419 176.117 0.045 0.000 1.032 221 I CA -0.970 60.369 61.300 0.065 0.000 1.073 221 I CB 2.333 40.373 38.000 0.067 0.000 1.251 221 I HN 0.042 nan 8.210 nan 0.000 0.426 222 V N 5.295 125.232 119.914 0.039 0.000 2.969 222 V HA 0.869 4.989 4.120 0.000 0.000 0.304 222 V C -1.158 174.948 176.094 0.020 0.000 1.192 222 V CA -0.321 61.996 62.300 0.028 0.000 0.962 222 V CB 2.097 33.937 31.823 0.028 0.000 1.045 222 V HN 0.809 nan 8.190 nan 0.000 0.428 223 A N 5.687 128.515 122.820 0.014 0.000 2.312 223 A HA 0.871 5.191 4.320 0.000 0.000 0.326 223 A C -0.963 176.624 177.584 0.005 0.000 1.172 223 A CA -0.535 51.505 52.037 0.004 0.000 0.821 223 A CB 1.022 20.023 19.000 0.002 0.000 1.166 223 A HN 0.831 nan 8.150 nan 0.000 0.493 224 L N 1.458 122.678 121.223 -0.005 0.000 2.439 224 L HA 0.434 4.774 4.340 0.000 0.000 0.261 224 L C 1.214 178.088 176.870 0.007 0.000 1.153 224 L CA 0.530 55.372 54.840 0.004 0.000 0.808 224 L CB 1.208 43.260 42.059 -0.011 0.000 1.126 224 L HN 0.833 nan 8.230 nan 0.000 0.460 225 S N -0.637 115.074 115.700 0.019 0.000 2.687 225 S HA 0.361 4.831 4.470 0.000 0.000 0.283 225 S C 1.123 175.735 174.600 0.020 0.000 1.170 225 S CA -0.288 57.922 58.200 0.017 0.000 1.008 225 S CB 1.199 64.411 63.200 0.020 0.000 1.026 225 S HN 0.522 nan 8.310 nan 0.000 0.541 226 S N 1.470 117.179 115.700 0.014 0.000 2.378 226 S HA -0.224 4.246 4.470 0.000 0.000 0.229 226 S C 1.701 176.318 174.600 0.029 0.000 1.052 226 S CA 2.163 60.372 58.200 0.015 0.000 1.084 226 S CB -0.827 62.379 63.200 0.010 0.000 0.950 226 S HN 0.845 nan 8.310 nan 0.000 0.440 227 E N 1.410 121.628 120.200 0.030 0.000 2.012 227 E HA -0.165 4.185 4.350 0.000 0.000 0.197 227 E C 2.134 178.772 176.600 0.064 0.000 1.007 227 E CA 1.506 57.929 56.400 0.037 0.000 0.816 227 E CB -0.480 29.237 29.700 0.029 0.000 0.762 227 E HN 0.603 nan 8.360 nan 0.000 0.451 228 E N 0.208 120.453 120.200 0.075 0.000 2.136 228 E HA -0.245 4.105 4.350 0.000 0.000 0.202 228 E C 2.190 178.924 176.600 0.225 0.000 1.019 228 E CA 1.444 57.923 56.400 0.131 0.000 0.819 228 E CB -0.365 29.401 29.700 0.110 0.000 0.739 228 E HN 0.319 nan 8.360 nan 0.000 0.458 229 I N 0.802 121.453 120.570 0.135 0.000 2.235 229 I HA -0.202 3.968 4.170 0.000 0.000 0.241 229 I C 2.363 178.570 176.117 0.150 0.000 1.085 229 I CA 0.866 62.238 61.300 0.121 0.000 1.378 229 I CB -0.355 37.656 38.000 0.019 0.000 1.076 229 I HN 0.056 nan 8.210 nan 0.000 0.415 230 N N 1.028 119.780 118.700 0.087 0.000 2.184 230 N HA -0.255 4.485 4.740 0.000 0.000 0.190 230 N C 1.873 177.426 175.510 0.072 0.000 1.011 230 N CA 1.590 54.678 53.050 0.063 0.000 0.867 230 N CB -0.035 38.475 38.487 0.037 0.000 0.993 230 N HN 0.357 nan 8.380 nan 0.000 0.433 231 Q N -1.612 118.240 119.800 0.086 0.000 2.119 231 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 231 Q C 1.482 177.492 176.000 0.017 0.000 0.972 231 Q CA 1.271 57.093 55.803 0.032 0.000 0.847 231 Q CB -0.162 28.577 28.738 0.001 0.000 0.903 231 Q HN 0.553 nan 8.270 nan 0.000 0.433 232 Y N 0.056 120.357 120.300 0.002 0.000 2.145 232 Y HA -0.244 4.306 4.550 0.000 0.000 0.286 232 Y C 2.353 178.254 175.900 0.001 0.000 1.145 232 Y CA 1.071 59.174 58.100 0.005 0.000 1.148 232 Y CB -0.346 38.117 38.460 0.006 0.000 0.981 232 Y HN -0.100 nan 8.280 nan 0.000 0.507 233 V N -0.673 119.337 119.914 0.159 0.000 2.252 233 V HA -0.378 3.742 4.120 0.000 0.000 0.249 233 V C 2.202 178.324 176.094 0.045 0.000 1.056 233 V CA 2.445 64.792 62.300 0.078 0.000 1.022 233 V CB -1.346 30.506 31.823 0.047 0.000 0.641 233 V HN 0.441 nan 8.190 nan 0.000 0.445 234 T N -0.596 113.977 114.554 0.032 0.000 2.607 234 T HA -0.361 3.989 4.350 0.000 0.000 0.267 234 T C 1.925 176.627 174.700 0.002 0.000 1.049 234 T CA 2.160 64.266 62.100 0.010 0.000 1.162 234 T CB -0.386 68.482 68.868 0.000 0.000 0.863 234 T HN 0.548 nan 8.240 nan 0.000 0.424 235 Q N 0.028 119.820 119.800 -0.012 0.000 2.297 235 Q HA -0.072 4.268 4.340 0.000 0.000 0.208 235 Q C 2.185 178.188 176.000 0.005 0.000 0.981 235 Q CA 1.015 56.803 55.803 -0.024 0.000 0.876 235 Q CB -0.211 28.483 28.738 -0.074 0.000 0.921 235 Q HN 0.580 nan 8.270 nan 0.000 0.446 236 I N -0.061 120.526 120.570 0.028 0.000 2.400 236 I HA -0.167 4.003 4.170 0.000 0.000 0.248 236 I C 1.760 177.895 176.117 0.029 0.000 1.109 236 I CA 0.848 62.173 61.300 0.043 0.000 1.425 236 I CB -0.299 37.738 38.000 0.062 0.000 1.094 236 I HN 0.216 nan 8.210 nan 0.000 0.425 237 E N 0.780 120.992 120.200 0.020 0.000 2.265 237 E HA -0.227 4.123 4.350 0.000 0.000 0.196 237 E C 2.107 178.714 176.600 0.012 0.000 0.996 237 E CA 0.875 57.283 56.400 0.014 0.000 0.832 237 E CB 0.006 29.711 29.700 0.008 0.000 0.756 237 E HN 0.571 nan 8.360 nan 0.000 0.491 238 Q N 0.355 120.161 119.800 0.010 0.000 2.083 238 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 238 Q C 1.968 177.974 176.000 0.011 0.000 0.969 238 Q CA 0.712 56.520 55.803 0.007 0.000 0.838 238 Q CB 0.116 28.854 28.738 0.001 0.000 0.900 238 Q HN 0.195 nan 8.270 nan 0.000 0.436 239 E N 1.374 121.584 120.200 0.017 0.000 2.147 239 E HA -0.223 4.127 4.350 0.000 0.000 0.199 239 E C 1.689 178.304 176.600 0.024 0.000 1.005 239 E CA 1.324 57.737 56.400 0.022 0.000 0.810 239 E CB -0.098 29.623 29.700 0.035 0.000 0.736 239 E HN 0.382 nan 8.360 nan 0.000 0.460 240 K N 0.718 121.133 120.400 0.025 0.000 1.980 240 K HA -0.079 4.241 4.320 0.000 0.000 0.208 240 K C 2.401 179.011 176.600 0.017 0.000 1.043 240 K CA 0.995 57.296 56.287 0.024 0.000 0.938 240 K CB -0.218 32.295 32.500 0.023 0.000 0.724 240 K HN 0.074 nan 8.250 nan 0.000 0.438 241 Q N 1.205 121.013 119.800 0.013 0.000 2.135 241 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 241 Q C 0.898 176.903 176.000 0.008 0.000 0.981 241 Q CA 1.259 57.068 55.803 0.009 0.000 0.856 241 Q CB -0.070 28.672 28.738 0.006 0.000 0.902 241 Q HN 0.347 nan 8.270 nan 0.000 0.425 242 E N 0.691 120.896 120.200 0.009 0.000 2.381 242 E HA -0.052 4.298 4.350 0.000 0.000 0.198 242 E C 0.138 176.744 176.600 0.008 0.000 1.204 242 E CA 0.026 56.430 56.400 0.007 0.000 0.998 242 E CB -0.000 29.704 29.700 0.006 0.000 1.080 242 E HN 0.213 nan 8.360 nan 0.000 0.481 243 Q N 0.000 119.806 119.800 0.010 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 243 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481