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 3c5z_1_H DATA FIRST_RESID 1 DATA SEQUENCE FEAQKAKANK AVDGXXXXXX XXXXXXXXXE RHFVYQFMGE cYFTNGTQRI DATA SEQUENCE RYVTRYIYNR EEYVRYDSDV GEHRAVTELG RPDAEYWNSQ PEILERTRAE DATA SEQUENCE LDTVcRHNYE GPETHTSLRR LEQPNVVISL SRTEALNHHN TLVcSVTDFY DATA SEQUENCE PAKIKVRWFR NGQEETVGVS STQLIRNGDW TFQVLVMLEM TPRRGEVYTc DATA SEQUENCE HVEHPSLKSP ITVEWKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.798 175.800 -0.004 0.000 0.967 1 F CA 0.000 57.963 58.000 -0.061 0.000 1.383 1 F CB 0.000 38.934 39.000 -0.110 0.000 1.145 2 E N 2.690 122.995 120.200 0.175 0.000 2.299 2 E HA 0.611 4.961 4.350 -0.000 0.000 0.272 2 E C -0.211 176.519 176.600 0.217 0.000 1.043 2 E CA -0.080 56.413 56.400 0.155 0.000 0.895 2 E CB 1.096 30.864 29.700 0.112 0.000 1.011 2 E HN 0.674 nan 8.360 nan 0.000 0.432 3 A N 4.701 127.614 122.820 0.155 0.000 2.440 3 A HA 0.240 4.560 4.320 -0.000 0.000 0.251 3 A C -0.091 177.589 177.584 0.160 0.000 1.089 3 A CA -0.345 51.787 52.037 0.158 0.000 0.779 3 A CB 0.436 19.503 19.000 0.111 0.000 1.022 3 A HN 0.666 nan 8.150 nan 0.000 0.492 4 Q N 0.691 120.610 119.800 0.199 0.000 2.230 4 Q HA 0.493 4.833 4.340 -0.000 0.000 0.253 4 Q C -0.268 175.798 176.000 0.110 0.000 0.919 4 Q CA -0.195 55.683 55.803 0.126 0.000 0.908 4 Q CB 1.252 30.058 28.738 0.113 0.000 1.245 4 Q HN 0.714 nan 8.270 nan 0.000 0.437 5 K N 0.509 120.960 120.400 0.085 0.000 2.156 5 K HA 0.857 5.177 4.320 -0.000 0.000 0.250 5 K C -1.027 175.647 176.600 0.123 0.000 0.955 5 K CA -0.980 55.373 56.287 0.109 0.000 0.855 5 K CB 1.588 34.150 32.500 0.103 0.000 1.101 5 K HN 0.456 nan 8.250 nan 0.000 0.434 6 A N 2.676 125.614 122.820 0.196 0.000 2.409 6 A HA 0.238 4.558 4.320 -0.000 0.000 0.262 6 A C -0.618 177.132 177.584 0.276 0.000 1.113 6 A CA -0.522 51.683 52.037 0.281 0.000 0.790 6 A CB 0.086 19.338 19.000 0.420 0.000 1.046 6 A HN 0.728 nan 8.150 nan 0.000 0.496 7 K N 1.105 121.592 120.400 0.145 0.000 2.110 7 K HA 0.583 4.903 4.320 -0.000 0.000 0.263 7 K C -0.105 176.329 176.600 -0.276 0.000 0.975 7 K CA -0.269 55.987 56.287 -0.051 0.000 0.895 7 K CB 1.858 34.321 32.500 -0.062 0.000 1.060 7 K HN 0.775 nan 8.250 nan 0.000 0.448 8 A N 2.885 125.322 122.820 -0.637 0.000 2.306 8 A HA 0.324 4.643 4.320 -0.000 0.000 0.314 8 A C -0.511 176.835 177.584 -0.397 0.000 1.164 8 A CA -0.869 50.626 52.037 -0.903 0.000 0.822 8 A CB 0.410 18.605 19.000 -1.343 0.000 1.130 8 A HN 0.710 nan 8.150 nan 0.000 0.496 9 N N 1.619 120.090 118.700 -0.381 0.000 2.518 9 N HA 0.150 4.890 4.740 -0.000 0.000 0.283 9 N C -0.392 174.947 175.510 -0.285 0.000 1.119 9 N CA -0.150 52.515 53.050 -0.642 0.000 0.983 9 N CB 1.290 38.756 38.487 -1.702 0.000 1.139 9 N HN 0.655 nan 8.380 nan 0.000 0.465 10 K N 0.915 121.270 120.400 -0.075 0.000 2.298 10 K HA 0.282 4.602 4.320 -0.000 0.000 0.280 10 K C -0.296 176.541 176.600 0.394 0.000 1.032 10 K CA -0.460 55.903 56.287 0.126 0.000 0.958 10 K CB 0.582 33.128 32.500 0.076 0.000 0.978 10 K HN 0.617 nan 8.250 nan 0.000 0.472 11 A N 3.102 126.117 122.820 0.324 0.000 2.388 11 A HA 0.215 4.535 4.320 -0.000 0.000 0.257 11 A C -0.080 177.554 177.584 0.084 0.000 1.095 11 A CA -0.667 51.538 52.037 0.280 0.000 0.791 11 A CB 0.297 19.409 19.000 0.187 0.000 1.029 11 A HN 0.635 nan 8.150 nan 0.000 0.489 12 V N 1.364 121.256 119.914 -0.037 0.000 2.572 12 V HA 0.313 4.433 4.120 -0.000 0.000 0.291 12 V C 0.096 176.108 176.094 -0.137 0.000 1.039 12 V CA -0.427 61.767 62.300 -0.177 0.000 1.055 12 V CB 0.480 32.105 31.823 -0.329 0.000 0.969 12 V HN 0.879 nan 8.190 nan 0.000 0.482 13 D N 3.691 124.012 120.400 -0.132 0.000 2.372 13 D HA 0.607 5.247 4.640 -0.000 0.000 0.243 13 D C 0.336 176.570 176.300 -0.109 0.000 1.121 13 D CA 0.871 54.807 54.000 -0.106 0.000 0.898 13 D CB 1.296 42.042 40.800 -0.090 0.000 1.202 13 D HN 1.071 nan 8.370 nan 0.000 0.428 31 R N 1.543 121.699 120.500 -0.573 0.000 2.287 31 R HA 0.423 4.763 4.340 -0.000 0.000 0.327 31 R C -0.702 174.960 176.300 -1.065 0.000 1.109 31 R CA -0.363 55.336 56.100 -0.669 0.000 1.013 31 R CB 0.220 30.334 30.300 -0.309 0.000 1.126 31 R HN 0.288 nan 8.270 nan 0.000 0.503 32 H N 3.421 122.056 119.070 -0.725 0.000 2.459 32 H HA 0.304 4.859 4.556 -0.000 0.000 0.332 32 H C -0.503 174.380 175.328 -0.742 0.000 1.094 32 H CA -0.613 55.084 56.048 -0.586 0.000 1.224 32 H CB 1.004 30.612 29.762 -0.257 0.000 1.449 32 H HN 0.316 nan 8.280 nan 0.000 0.484 33 F N 1.175 121.206 119.950 0.135 0.000 2.495 33 F HA 0.430 4.957 4.527 -0.000 0.000 0.327 33 F C 0.013 175.859 175.800 0.076 0.000 1.103 33 F CA -0.996 57.042 58.000 0.064 0.000 0.949 33 F CB 1.648 40.739 39.000 0.152 0.000 1.142 33 F HN 0.086 nan 8.300 nan 0.000 0.457 34 V N 2.983 122.989 119.914 0.153 0.000 2.483 34 V HA 0.340 4.460 4.120 -0.000 0.000 0.297 34 V C -1.344 174.871 176.094 0.201 0.000 1.027 34 V CA -1.043 61.344 62.300 0.145 0.000 0.855 34 V CB 1.533 33.383 31.823 0.045 0.000 0.995 34 V HN 0.694 nan 8.190 nan 0.000 0.424 35 Y N 3.772 124.187 120.300 0.191 0.000 2.377 35 Y HA 0.646 5.196 4.550 -0.000 0.000 0.339 35 Y C -0.080 175.949 175.900 0.215 0.000 1.011 35 Y CA -0.241 58.017 58.100 0.264 0.000 1.093 35 Y CB 1.777 40.417 38.460 0.300 0.000 1.201 35 Y HN 0.692 nan 8.280 nan 0.000 0.455 36 Q N 7.026 126.733 119.800 -0.154 0.000 2.274 36 Q HA 0.344 4.684 4.340 -0.000 0.000 0.268 36 Q C -2.216 173.763 176.000 -0.035 0.000 1.015 36 Q CA -0.707 55.099 55.803 0.005 0.000 0.775 36 Q CB 1.589 30.324 28.738 -0.005 0.000 1.256 36 Q HN 0.715 nan 8.270 nan 0.000 0.442 37 F N 5.513 125.447 119.950 -0.025 0.000 2.523 37 F HA 0.800 5.327 4.527 -0.000 0.000 0.329 37 F C -1.085 174.650 175.800 -0.108 0.000 1.061 37 F CA -0.671 57.246 58.000 -0.137 0.000 0.967 37 F CB 1.708 40.649 39.000 -0.098 0.000 1.218 37 F HN 0.695 nan 8.300 nan 0.000 0.480 38 M N 3.213 121.792 119.600 -1.701 0.000 2.624 38 M HA 0.487 4.967 4.480 -0.000 0.000 0.286 38 M C -1.783 173.903 176.300 -1.025 0.000 1.095 38 M CA -0.784 53.857 55.300 -1.098 0.000 0.865 38 M CB 1.386 33.718 32.600 -0.447 0.000 1.762 38 M HN 0.860 nan 8.290 nan 0.000 0.527 39 G N 1.927 110.413 108.800 -0.524 0.000 2.533 39 G HA2 0.629 4.588 3.960 -0.000 0.000 0.310 39 G HA3 0.629 4.588 3.960 -0.000 0.000 0.310 39 G C -1.324 173.537 174.900 -0.065 0.000 1.266 39 G CA -0.348 44.623 45.100 -0.214 0.000 0.967 39 G HN 0.782 nan 8.290 nan 0.000 0.493 40 E N 0.616 120.735 120.200 -0.135 0.000 2.277 40 E HA 0.480 4.830 4.350 -0.000 0.000 0.274 40 E C -0.740 175.776 176.600 -0.140 0.000 1.022 40 E CA -0.458 55.819 56.400 -0.206 0.000 0.853 40 E CB 2.006 31.523 29.700 -0.305 0.000 1.086 40 E HN 0.366 nan 8.360 nan 0.000 0.397 41 c N 2.935 121.330 118.600 -0.342 0.000 2.383 41 c HA 0.321 4.891 4.570 -0.000 0.000 0.330 41 c C -1.198 172.372 174.090 -0.867 0.000 1.168 41 c CA -0.914 55.155 56.329 -0.432 0.000 1.374 41 c CB -0.629 41.630 42.510 -0.418 0.000 2.014 41 c HN 0.646 nan 8.230 nan 0.000 0.439 42 Y N 2.351 122.367 120.300 -0.473 0.000 2.367 42 Y HA 0.533 5.083 4.550 -0.000 0.000 0.342 42 Y C 0.029 175.660 175.900 -0.448 0.000 0.979 42 Y CA -0.524 57.377 58.100 -0.332 0.000 1.161 42 Y CB 0.293 38.666 38.460 -0.146 0.000 1.155 42 Y HN 0.553 nan 8.280 nan 0.000 0.503 43 F N 1.764 121.769 119.950 0.092 0.000 2.388 43 F HA 0.435 4.962 4.527 -0.000 0.000 0.358 43 F C 0.287 176.084 175.800 -0.004 0.000 1.122 43 F CA -0.781 57.203 58.000 -0.026 0.000 1.056 43 F CB 1.296 40.195 39.000 -0.168 0.000 1.155 43 F HN 0.278 nan 8.300 nan 0.000 0.461 44 T N 3.425 118.053 114.554 0.123 0.000 2.794 44 T HA 0.197 4.547 4.350 -0.000 0.000 0.280 44 T C 0.211 174.939 174.700 0.046 0.000 0.987 44 T CA -0.734 61.415 62.100 0.082 0.000 0.993 44 T CB 0.686 69.584 68.868 0.051 0.000 0.939 44 T HN 0.794 nan 8.240 nan 0.000 0.449 45 N N 2.384 121.111 118.700 0.045 0.000 2.696 45 N HA -0.252 4.488 4.740 -0.000 0.000 0.256 45 N C 0.807 176.315 175.510 -0.003 0.000 1.031 45 N CA 0.365 53.431 53.050 0.026 0.000 0.730 45 N CB -0.997 37.500 38.487 0.016 0.000 0.894 45 N HN 1.227 nan 8.380 nan 0.000 0.544 46 G N 0.425 109.218 108.800 -0.012 0.000 2.561 46 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.289 46 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.289 46 G C 0.567 175.211 174.900 -0.425 0.000 1.169 46 G CA 0.955 45.968 45.100 -0.146 0.000 0.980 46 G HN 0.686 nan 8.290 nan 0.000 0.550 47 T N 0.205 114.555 114.554 -0.340 0.000 3.065 47 T HA 0.123 4.473 4.350 -0.000 0.000 0.252 47 T C 2.006 176.664 174.700 -0.070 0.000 1.099 47 T CA 1.750 63.700 62.100 -0.250 0.000 1.063 47 T CB -0.210 68.574 68.868 -0.140 0.000 0.948 47 T HN 0.702 nan 8.240 nan 0.000 0.506 48 Q N 2.254 122.025 119.800 -0.048 0.000 1.943 48 Q HA -0.099 4.241 4.340 -0.000 0.000 0.213 48 Q C 1.162 177.163 176.000 0.003 0.000 1.017 48 Q CA 1.721 57.517 55.803 -0.011 0.000 0.874 48 Q CB -0.139 28.596 28.738 -0.005 0.000 0.960 48 Q HN 0.510 nan 8.270 nan 0.000 0.417 49 R N 0.018 120.523 120.500 0.008 0.000 2.393 49 R HA 0.604 4.944 4.340 -0.000 0.000 0.310 49 R C -1.114 175.202 176.300 0.027 0.000 0.968 49 R CA -0.334 55.776 56.100 0.017 0.000 0.867 49 R CB 0.664 30.971 30.300 0.013 0.000 1.124 49 R HN 0.379 nan 8.270 nan 0.000 0.450 50 I N 3.681 124.266 120.570 0.025 0.000 2.619 50 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 50 I C -0.620 175.511 176.117 0.023 0.000 1.100 50 I CA -0.924 60.380 61.300 0.007 0.000 1.043 50 I CB 2.329 40.347 38.000 0.030 0.000 1.239 50 I HN 0.560 nan 8.210 nan 0.000 0.420 51 R N 4.838 125.358 120.500 0.033 0.000 2.561 51 R HA 0.446 4.786 4.340 -0.000 0.000 0.297 51 R C -2.058 174.373 176.300 0.219 0.000 0.969 51 R CA -0.593 55.562 56.100 0.091 0.000 0.879 51 R CB 1.895 32.203 30.300 0.013 0.000 1.178 51 R HN 0.565 nan 8.270 nan 0.000 0.445 52 Y N 4.451 124.800 120.300 0.082 0.000 2.328 52 Y HA 0.502 5.052 4.550 -0.000 0.000 0.336 52 Y C -1.537 174.473 175.900 0.183 0.000 0.960 52 Y CA -0.715 57.456 58.100 0.118 0.000 1.134 52 Y CB 1.536 40.071 38.460 0.124 0.000 1.166 52 Y HN 0.268 nan 8.280 nan 0.000 0.464 53 V N 5.460 125.187 119.914 -0.312 0.000 2.577 53 V HA 0.497 4.617 4.120 -0.000 0.000 0.303 53 V C -0.478 175.364 176.094 -0.420 0.000 1.042 53 V CA -0.666 61.469 62.300 -0.275 0.000 0.872 53 V CB 2.043 33.855 31.823 -0.019 0.000 0.998 53 V HN 0.849 nan 8.190 nan 0.000 0.423 54 T N 2.498 116.880 114.554 -0.287 0.000 2.823 54 T HA 0.806 5.156 4.350 -0.000 0.000 0.279 54 T C -0.546 174.132 174.700 -0.036 0.000 0.998 54 T CA -0.909 61.055 62.100 -0.228 0.000 0.994 54 T CB 1.655 70.523 68.868 -0.000 0.000 0.960 54 T HN 0.618 nan 8.240 nan 0.000 0.448 55 R N 1.570 121.953 120.500 -0.195 0.000 2.621 55 R HA 0.510 4.849 4.340 -0.000 0.000 0.292 55 R C -1.512 174.762 176.300 -0.044 0.000 0.969 55 R CA -0.850 55.244 56.100 -0.009 0.000 0.887 55 R CB 1.641 31.910 30.300 -0.053 0.000 1.180 55 R HN 0.602 nan 8.270 nan 0.000 0.450 56 Y N 2.491 122.837 120.300 0.077 0.000 2.328 56 Y HA 0.446 4.996 4.550 -0.000 0.000 0.337 56 Y C -0.147 175.823 175.900 0.117 0.000 0.966 56 Y CA -0.925 57.255 58.100 0.134 0.000 1.136 56 Y CB 1.122 39.684 38.460 0.169 0.000 1.170 56 Y HN 0.366 nan 8.280 nan 0.000 0.470 57 I N 4.194 124.816 120.570 0.087 0.000 2.389 57 I HA 0.228 4.397 4.170 -0.000 0.000 0.288 57 I C -1.182 174.948 176.117 0.023 0.000 0.999 57 I CA -0.857 60.517 61.300 0.123 0.000 1.129 57 I CB 1.201 39.215 38.000 0.025 0.000 1.288 57 I HN 0.446 nan 8.210 nan 0.000 0.444 58 Y N 6.741 127.051 120.300 0.016 0.000 2.334 58 Y HA 0.414 4.964 4.550 -0.000 0.000 0.336 58 Y C 0.226 176.145 175.900 0.031 0.000 0.960 58 Y CA -1.073 57.002 58.100 -0.042 0.000 1.164 58 Y CB 0.681 39.026 38.460 -0.191 0.000 1.155 58 Y HN 0.618 nan 8.280 nan 0.000 0.478 59 N N 5.550 123.980 118.700 -0.450 0.000 2.667 59 N HA -0.266 4.473 4.740 -0.000 0.000 0.263 59 N C 0.201 175.636 175.510 -0.125 0.000 1.038 59 N CA 1.392 54.243 53.050 -0.331 0.000 0.749 59 N CB -0.615 37.596 38.487 -0.460 0.000 0.892 59 N HN 0.960 nan 8.380 nan 0.000 0.546 60 R N -2.068 118.396 120.500 -0.061 0.000 4.023 60 R HA -0.272 4.068 4.340 -0.000 0.000 0.368 60 R C -0.031 176.280 176.300 0.019 0.000 1.187 60 R CA 1.798 57.888 56.100 -0.016 0.000 1.089 60 R CB -0.987 29.302 30.300 -0.019 0.000 1.574 60 R HN 0.718 nan 8.270 nan 0.000 0.564 61 E N 1.407 121.635 120.200 0.046 0.000 2.155 61 E HA 0.156 4.506 4.350 -0.000 0.000 0.264 61 E C -0.828 175.885 176.600 0.189 0.000 0.886 61 E CA -0.418 56.044 56.400 0.104 0.000 0.752 61 E CB 1.200 30.967 29.700 0.113 0.000 1.133 61 E HN 0.173 nan 8.360 nan 0.000 0.414 62 E N 4.594 124.892 120.200 0.163 0.000 2.220 62 E HA -0.048 4.302 4.350 -0.000 0.000 0.272 62 E C -0.278 176.477 176.600 0.258 0.000 1.099 62 E CA -0.074 56.443 56.400 0.196 0.000 0.907 62 E CB 0.309 30.074 29.700 0.108 0.000 1.022 62 E HN 0.638 nan 8.360 nan 0.000 0.428 63 Y N 3.237 123.620 120.300 0.138 0.000 2.449 63 Y HA 0.392 4.942 4.550 -0.000 0.000 0.254 63 Y C -0.530 175.438 175.900 0.113 0.000 1.140 63 Y CA -0.399 57.773 58.100 0.120 0.000 1.272 63 Y CB 0.430 38.966 38.460 0.127 0.000 1.114 63 Y HN 0.103 nan 8.280 nan 0.000 0.525 64 V N 1.626 121.345 119.914 -0.326 0.000 3.204 64 V HA 0.640 4.760 4.120 -0.000 0.000 0.298 64 V C -1.065 175.074 176.094 0.074 0.000 1.328 64 V CA -1.084 61.075 62.300 -0.234 0.000 1.035 64 V CB 2.494 33.994 31.823 -0.538 0.000 1.095 64 V HN 0.412 nan 8.190 nan 0.000 0.442 65 R N 1.428 122.045 120.500 0.194 0.000 2.753 65 R HA 0.594 4.934 4.340 -0.000 0.000 0.272 65 R C -2.562 173.909 176.300 0.286 0.000 1.034 65 R CA -0.855 55.415 56.100 0.284 0.000 0.869 65 R CB 1.370 31.746 30.300 0.127 0.000 1.264 65 R HN 0.736 nan 8.270 nan 0.000 0.481 66 Y N 1.733 122.098 120.300 0.108 0.000 2.350 66 Y HA 0.500 5.050 4.550 -0.000 0.000 0.338 66 Y C -1.430 174.401 175.900 -0.114 0.000 0.961 66 Y CA -0.729 57.321 58.100 -0.084 0.000 1.100 66 Y CB 2.014 40.351 38.460 -0.205 0.000 1.179 66 Y HN 0.761 nan 8.280 nan 0.000 0.454 67 D N 3.054 122.961 120.400 -0.821 0.000 2.593 67 D HA 0.160 4.800 4.640 -0.000 0.000 0.251 67 D C 0.479 176.359 176.300 -0.701 0.000 1.140 67 D CA -0.101 53.582 54.000 -0.527 0.000 0.855 67 D CB 2.045 42.665 40.800 -0.300 0.000 1.267 67 D HN 0.681 nan 8.370 nan 0.000 0.532 68 S N 2.404 117.933 115.700 -0.285 0.000 2.442 68 S HA -0.165 4.305 4.470 -0.000 0.000 0.236 68 S C 1.020 175.553 174.600 -0.112 0.000 1.007 68 S CA 0.718 58.875 58.200 -0.071 0.000 0.965 68 S CB 0.092 63.404 63.200 0.187 0.000 0.773 68 S HN 0.411 nan 8.310 nan 0.000 0.504 69 D N 0.764 121.078 120.400 -0.142 0.000 2.347 69 D HA 0.114 4.754 4.640 -0.000 0.000 0.215 69 D C 1.632 177.857 176.300 -0.126 0.000 0.976 69 D CA 0.347 54.282 54.000 -0.109 0.000 0.884 69 D CB 0.150 40.887 40.800 -0.104 0.000 0.915 69 D HN 0.383 nan 8.370 nan 0.000 0.526 70 V N -1.067 118.727 119.914 -0.199 0.000 3.048 70 V HA 0.240 4.359 4.120 -0.000 0.000 0.241 70 V C 1.663 177.657 176.094 -0.167 0.000 1.129 70 V CA 0.872 63.066 62.300 -0.177 0.000 1.128 70 V CB 0.503 32.204 31.823 -0.204 0.000 0.849 70 V HN 0.283 nan 8.190 nan 0.000 0.475 71 G N 1.621 110.264 108.800 -0.263 0.000 2.141 71 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 71 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 71 G C 0.061 174.961 174.900 0.000 0.000 0.982 71 G CA 0.613 45.658 45.100 -0.092 0.000 0.662 71 G HN 0.824 nan 8.290 nan 0.000 0.527 72 E N -1.154 118.943 120.200 -0.171 0.000 2.398 72 E HA 0.363 4.712 4.350 -0.000 0.000 0.280 72 E C -0.896 175.698 176.600 -0.011 0.000 1.122 72 E CA -1.145 55.287 56.400 0.053 0.000 0.873 72 E CB 0.203 29.963 29.700 0.101 0.000 1.294 72 E HN 0.184 nan 8.360 nan 0.000 0.435 73 H N 1.436 120.684 119.070 0.296 0.000 2.928 73 H HA 0.281 4.836 4.556 -0.000 0.000 0.338 73 H C -0.260 175.123 175.328 0.092 0.000 1.047 73 H CA 0.123 56.320 56.048 0.249 0.000 1.435 73 H CB 0.602 30.572 29.762 0.346 0.000 1.428 73 H HN 0.225 nan 8.280 nan 0.000 0.590 74 R N 1.402 121.993 120.500 0.151 0.000 2.502 74 R HA 0.348 4.688 4.340 -0.000 0.000 0.298 74 R C -0.474 175.845 176.300 0.031 0.000 1.018 74 R CA -0.852 55.282 56.100 0.057 0.000 0.899 74 R CB 2.011 32.317 30.300 0.010 0.000 1.181 74 R HN 0.720 nan 8.270 nan 0.000 0.444 75 A N 2.094 124.913 122.820 -0.002 0.000 2.520 75 A HA 0.170 4.490 4.320 -0.000 0.000 0.235 75 A C 1.018 178.610 177.584 0.013 0.000 1.065 75 A CA -0.081 51.946 52.037 -0.018 0.000 0.764 75 A CB 0.454 19.442 19.000 -0.019 0.000 1.002 75 A HN 0.494 nan 8.150 nan 0.000 0.502 76 V N 1.396 121.331 119.914 0.034 0.000 3.621 76 V HA 0.143 4.263 4.120 -0.000 0.000 0.263 76 V C 0.963 177.099 176.094 0.070 0.000 1.272 76 V CA 1.577 63.908 62.300 0.051 0.000 1.080 76 V CB -0.593 31.270 31.823 0.067 0.000 0.816 76 V HN 1.165 nan 8.190 nan 0.000 0.451 77 T N -5.010 109.599 114.554 0.092 0.000 2.821 77 T HA 0.333 4.683 4.350 -0.000 0.000 0.306 77 T C 0.445 175.196 174.700 0.085 0.000 1.313 77 T CA -0.498 61.659 62.100 0.094 0.000 1.012 77 T CB 2.099 71.046 68.868 0.132 0.000 1.298 77 T HN -0.165 nan 8.240 nan 0.000 0.502 78 E N 0.287 120.523 120.200 0.060 0.000 2.187 78 E HA -0.096 4.254 4.350 -0.000 0.000 0.199 78 E C 1.837 178.465 176.600 0.047 0.000 1.004 78 E CA 1.100 57.524 56.400 0.039 0.000 0.813 78 E CB -0.287 29.428 29.700 0.025 0.000 0.736 78 E HN 0.632 nan 8.360 nan 0.000 0.468 79 L N -0.455 120.815 121.223 0.078 0.000 2.265 79 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 79 L C 2.028 179.004 176.870 0.178 0.000 1.117 79 L CA 1.091 55.974 54.840 0.071 0.000 0.782 79 L CB -0.215 41.855 42.059 0.017 0.000 0.914 79 L HN 0.128 nan 8.230 nan 0.000 0.441 80 G N -1.535 107.398 108.800 0.222 0.000 3.088 80 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.217 80 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.217 80 G C 1.528 176.389 174.900 -0.064 0.000 1.159 80 G CA -0.343 44.837 45.100 0.134 0.000 0.760 80 G HN 0.192 nan 8.290 nan 0.000 0.550 81 R N 0.747 121.223 120.500 -0.040 0.000 2.073 81 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 81 R C -0.255 175.965 176.300 -0.133 0.000 1.134 81 R CA 1.489 57.544 56.100 -0.075 0.000 0.952 81 R CB -1.056 29.220 30.300 -0.041 0.000 0.850 81 R HN 0.263 nan 8.270 nan 0.000 0.433 82 P HA -0.170 nan 4.420 nan 0.000 0.215 82 P C 0.484 177.599 177.300 -0.307 0.000 1.163 82 P CA 1.485 64.484 63.100 -0.170 0.000 0.894 82 P CB -0.044 31.569 31.700 -0.145 0.000 0.791 83 D N -0.758 119.353 120.400 -0.482 0.000 2.078 83 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 83 D C 2.097 177.674 176.300 -1.205 0.000 0.990 83 D CA 1.775 55.118 54.000 -1.096 0.000 0.827 83 D CB -1.188 38.818 40.800 -1.322 0.000 0.975 83 D HN 0.026 nan 8.370 nan 0.000 0.451 84 A N 1.397 123.794 122.820 -0.706 0.000 1.917 84 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 84 A C 2.054 179.534 177.584 -0.173 0.000 1.182 84 A CA 1.636 53.481 52.037 -0.319 0.000 0.633 84 A CB -0.435 18.489 19.000 -0.127 0.000 0.819 84 A HN 0.095 nan 8.150 nan 0.000 0.448 85 E N -1.214 118.885 120.200 -0.167 0.000 2.038 85 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 85 E C 1.902 178.485 176.600 -0.028 0.000 1.000 85 E CA 1.645 58.006 56.400 -0.064 0.000 0.803 85 E CB -0.648 29.023 29.700 -0.048 0.000 0.750 85 E HN 0.779 nan 8.360 nan 0.000 0.448 86 Y N 0.621 120.788 120.300 -0.221 0.000 2.114 86 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 86 Y C 2.140 178.055 175.900 0.024 0.000 1.143 86 Y CA 1.635 59.655 58.100 -0.133 0.000 1.135 86 Y CB -0.533 37.807 38.460 -0.199 0.000 0.980 86 Y HN 0.068 nan 8.280 nan 0.000 0.499 87 W N 0.769 121.984 121.300 -0.142 0.000 2.342 87 W HA -0.204 4.457 4.660 0.000 0.000 0.297 87 W C 1.919 178.377 176.519 -0.101 0.000 1.213 87 W CA 1.243 58.450 57.345 -0.230 0.000 1.251 87 W CB -1.389 27.854 29.460 -0.361 0.000 1.136 87 W HN 0.232 nan 8.180 nan 0.000 0.526 88 N N -0.071 118.740 118.700 0.187 0.000 2.457 88 N HA -0.107 4.633 4.740 -0.000 0.000 0.180 88 N C 1.910 177.448 175.510 0.047 0.000 1.050 88 N CA 1.467 54.613 53.050 0.161 0.000 0.906 88 N CB -0.433 38.146 38.487 0.153 0.000 0.968 88 N HN 0.185 nan 8.380 nan 0.000 0.445 89 S N 0.319 115.998 115.700 -0.035 0.000 2.362 89 S HA -0.005 4.465 4.470 -0.000 0.000 0.221 89 S C 0.866 175.412 174.600 -0.091 0.000 1.032 89 S CA 0.281 58.445 58.200 -0.060 0.000 0.973 89 S CB -0.102 63.056 63.200 -0.069 0.000 0.849 89 S HN 0.046 nan 8.310 nan 0.000 0.465 90 Q N 2.390 122.071 119.800 -0.199 0.000 2.281 90 Q HA 0.282 4.622 4.340 -0.000 0.000 0.267 90 Q C -1.956 174.002 176.000 -0.069 0.000 1.053 90 Q CA -1.761 53.945 55.803 -0.162 0.000 0.905 90 Q CB 0.775 29.346 28.738 -0.279 0.000 1.195 90 Q HN 0.300 nan 8.270 nan 0.000 0.398 91 P HA -0.222 nan 4.420 nan 0.000 0.217 91 P C 0.981 178.277 177.300 -0.007 0.000 1.150 91 P CA 1.408 64.504 63.100 -0.006 0.000 0.832 91 P CB 0.261 31.961 31.700 -0.001 0.000 0.787 92 E N -0.426 119.764 120.200 -0.017 0.000 2.204 92 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 92 E C 1.778 178.364 176.600 -0.024 0.000 0.990 92 E CA 1.003 57.393 56.400 -0.017 0.000 0.821 92 E CB -0.937 28.754 29.700 -0.015 0.000 0.750 92 E HN 0.258 nan 8.360 nan 0.000 0.477 93 I N 0.121 120.673 120.570 -0.031 0.000 2.494 93 I HA -0.108 4.062 4.170 -0.000 0.000 0.250 93 I C 2.227 178.354 176.117 0.016 0.000 1.112 93 I CA 0.163 61.440 61.300 -0.038 0.000 1.438 93 I CB 0.017 37.975 38.000 -0.069 0.000 1.111 93 I HN 0.118 nan 8.210 nan 0.000 0.431 94 L N 1.053 122.310 121.223 0.056 0.000 2.109 94 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 94 L C 2.330 179.221 176.870 0.034 0.000 1.086 94 L CA 1.891 56.791 54.840 0.101 0.000 0.760 94 L CB -0.616 41.517 42.059 0.123 0.000 0.910 94 L HN 0.094 nan 8.230 nan 0.000 0.437 95 E N -0.345 119.866 120.200 0.019 0.000 2.150 95 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 95 E C 2.379 178.968 176.600 -0.019 0.000 0.985 95 E CA 1.022 57.426 56.400 0.007 0.000 0.814 95 E CB -0.161 29.543 29.700 0.008 0.000 0.752 95 E HN 0.323 nan 8.360 nan 0.000 0.466 96 R N -0.445 120.038 120.500 -0.028 0.000 2.070 96 R HA -0.095 4.244 4.340 -0.000 0.000 0.233 96 R C 2.125 178.385 176.300 -0.066 0.000 1.137 96 R CA 1.970 58.044 56.100 -0.042 0.000 0.945 96 R CB -0.604 29.669 30.300 -0.044 0.000 0.845 96 R HN 0.234 nan 8.270 nan 0.000 0.430 97 T N 0.459 114.959 114.554 -0.091 0.000 2.652 97 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 97 T C 1.813 176.320 174.700 -0.322 0.000 1.039 97 T CA 1.749 63.737 62.100 -0.186 0.000 1.153 97 T CB -0.297 68.418 68.868 -0.255 0.000 0.863 97 T HN 0.307 nan 8.240 nan 0.000 0.428 98 R N 1.051 121.379 120.500 -0.287 0.000 2.105 98 R HA -0.044 4.296 4.340 -0.000 0.000 0.239 98 R C 2.415 178.706 176.300 -0.015 0.000 1.135 98 R CA 1.453 57.483 56.100 -0.116 0.000 0.967 98 R CB -0.456 29.871 30.300 0.046 0.000 0.861 98 R HN 0.390 nan 8.270 nan 0.000 0.442 99 A N 0.415 123.212 122.820 -0.039 0.000 2.066 99 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 99 A C 1.679 179.219 177.584 -0.073 0.000 1.157 99 A CA 1.103 53.122 52.037 -0.030 0.000 0.670 99 A CB -0.307 18.676 19.000 -0.028 0.000 0.804 99 A HN 0.488 nan 8.150 nan 0.000 0.453 100 E N -0.526 119.599 120.200 -0.125 0.000 2.273 100 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 100 E C 1.715 178.054 176.600 -0.435 0.000 1.002 100 E CA 1.002 57.242 56.400 -0.268 0.000 0.828 100 E CB -0.342 29.179 29.700 -0.298 0.000 0.747 100 E HN 0.701 nan 8.360 nan 0.000 0.491 101 L N 0.622 121.679 121.223 -0.276 0.000 2.191 101 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 101 L C 1.148 177.974 176.870 -0.074 0.000 1.103 101 L CA 1.555 56.286 54.840 -0.181 0.000 0.769 101 L CB 0.203 42.286 42.059 0.041 0.000 0.908 101 L HN -0.024 nan 8.230 nan 0.000 0.438 102 D N -2.162 118.213 120.400 -0.042 0.000 2.463 102 D HA -0.014 4.626 4.640 -0.000 0.000 0.237 102 D C 2.075 178.392 176.300 0.028 0.000 1.013 102 D CA 1.019 55.031 54.000 0.021 0.000 0.910 102 D CB 0.107 40.925 40.800 0.029 0.000 1.080 102 D HN 0.114 nan 8.370 nan 0.000 0.498 103 T N 0.172 114.706 114.554 -0.032 0.000 2.881 103 T HA -0.038 4.312 4.350 -0.000 0.000 0.270 103 T C 1.762 176.447 174.700 -0.026 0.000 1.068 103 T CA 0.857 62.928 62.100 -0.050 0.000 1.131 103 T CB 0.250 69.071 68.868 -0.077 0.000 0.871 103 T HN -0.053 nan 8.240 nan 0.000 0.479 104 V N -0.887 118.999 119.914 -0.047 0.000 3.097 104 V HA 0.036 4.156 4.120 -0.000 0.000 0.223 104 V C 2.495 178.649 176.094 0.101 0.000 1.199 104 V CA 0.248 62.551 62.300 0.006 0.000 1.260 104 V CB -0.516 31.236 31.823 -0.117 0.000 1.155 104 V HN 0.421 nan 8.190 nan 0.000 0.509 105 c N 0.816 119.422 118.600 0.011 0.000 2.396 105 c HA -0.218 4.352 4.570 -0.000 0.000 0.281 105 c C 2.834 177.177 174.090 0.422 0.000 1.208 105 c CA 2.045 58.520 56.329 0.242 0.000 1.754 105 c CB -1.148 41.384 42.510 0.036 0.000 2.044 105 c HN 0.562 nan 8.230 nan 0.000 0.449 106 R N -0.128 120.541 120.500 0.283 0.000 2.083 106 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 106 R C 2.261 178.684 176.300 0.205 0.000 1.137 106 R CA 2.340 58.584 56.100 0.240 0.000 0.951 106 R CB -0.684 29.707 30.300 0.151 0.000 0.851 106 R HN 0.782 nan 8.270 nan 0.000 0.434 107 H N 0.656 119.792 119.070 0.111 0.000 2.265 107 H HA -0.104 4.452 4.556 -0.000 0.000 0.295 107 H C 1.757 177.144 175.328 0.098 0.000 1.084 107 H CA 2.496 58.600 56.048 0.094 0.000 1.261 107 H CB -0.211 29.592 29.762 0.070 0.000 1.360 107 H HN 0.264 nan 8.280 nan 0.000 0.487 108 N N -0.612 118.156 118.700 0.114 0.000 2.223 108 N HA -0.184 4.556 4.740 -0.000 0.000 0.185 108 N C 1.676 177.146 175.510 -0.067 0.000 1.016 108 N CA 1.285 54.356 53.050 0.035 0.000 0.863 108 N CB -0.584 37.995 38.487 0.153 0.000 0.983 108 N HN 0.479 nan 8.380 nan 0.000 0.429 109 Y N 1.599 121.789 120.300 -0.184 0.000 2.184 109 Y HA -0.030 4.520 4.550 -0.000 0.000 0.290 109 Y C 1.920 177.645 175.900 -0.291 0.000 1.129 109 Y CA 1.434 59.300 58.100 -0.391 0.000 1.144 109 Y CB -0.020 37.989 38.460 -0.752 0.000 0.995 109 Y HN 0.073 nan 8.280 nan 0.000 0.513 110 E N -0.601 119.605 120.200 0.010 0.000 2.347 110 E HA 0.007 4.357 4.350 -0.000 0.000 0.196 110 E C 1.710 178.211 176.600 -0.165 0.000 1.008 110 E CA 0.577 56.954 56.400 -0.039 0.000 0.852 110 E CB -0.050 29.672 29.700 0.036 0.000 0.783 110 E HN 0.597 nan 8.360 nan 0.000 0.505 111 G N 1.249 109.901 108.800 -0.246 0.000 2.766 111 G HA2 0.011 3.971 3.960 -0.000 0.000 0.206 111 G HA3 0.011 3.971 3.960 -0.000 0.000 0.206 111 G C -1.416 173.226 174.900 -0.430 0.000 2.072 111 G CA -0.200 44.711 45.100 -0.315 0.000 0.798 111 G HN -0.047 nan 8.290 nan 0.000 0.703 112 P HA -0.136 nan 4.420 nan 0.000 0.213 112 P C 1.772 178.936 177.300 -0.225 0.000 1.176 112 P CA 1.719 64.712 63.100 -0.177 0.000 0.919 112 P CB 0.038 31.715 31.700 -0.037 0.000 0.791 113 E N -0.827 119.229 120.200 -0.239 0.000 2.065 113 E HA -0.187 4.163 4.350 -0.000 0.000 0.201 113 E C 2.097 178.462 176.600 -0.392 0.000 1.016 113 E CA 1.667 57.890 56.400 -0.296 0.000 0.818 113 E CB -1.784 27.665 29.700 -0.418 0.000 0.749 113 E HN 0.246 nan 8.360 nan 0.000 0.453 114 T N 0.892 115.133 114.554 -0.523 0.000 2.778 114 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 114 T C 1.340 175.684 174.700 -0.592 0.000 1.050 114 T CA 1.251 63.009 62.100 -0.571 0.000 1.137 114 T CB -0.206 68.305 68.868 -0.596 0.000 0.860 114 T HN 0.285 nan 8.240 nan 0.000 0.468 115 H N -0.650 118.160 119.070 -0.435 0.000 2.551 115 H HA 0.278 4.834 4.556 -0.000 0.000 0.271 115 H C 1.807 176.994 175.328 -0.235 0.000 0.984 115 H CA 0.538 56.370 56.048 -0.360 0.000 1.164 115 H CB 0.613 30.022 29.762 -0.589 0.000 1.437 115 H HN 0.302 nan 8.280 nan 0.000 0.550 116 T N -0.689 113.770 114.554 -0.159 0.000 2.964 116 T HA -0.034 4.316 4.350 -0.000 0.000 0.161 116 T C 2.116 176.721 174.700 -0.159 0.000 0.859 116 T CA 1.009 63.016 62.100 -0.155 0.000 1.015 116 T CB -0.277 68.496 68.868 -0.159 0.000 2.138 116 T HN 0.287 nan 8.240 nan 0.000 0.367 117 S N 1.468 117.098 115.700 -0.116 0.000 2.423 117 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 117 S C 1.898 176.566 174.600 0.112 0.000 1.014 117 S CA 0.832 59.061 58.200 0.048 0.000 0.965 117 S CB -0.641 62.758 63.200 0.331 0.000 0.785 117 S HN 0.349 nan 8.310 nan 0.000 0.495 118 L N 2.030 123.229 121.223 -0.041 0.000 2.551 118 L HA 0.190 4.530 4.340 -0.000 0.000 0.228 118 L C 2.253 179.099 176.870 -0.041 0.000 1.153 118 L CA 1.070 55.868 54.840 -0.071 0.000 0.851 118 L CB -0.590 41.307 42.059 -0.271 0.000 0.959 118 L HN 0.610 nan 8.230 nan 0.000 0.451 119 R N -1.588 118.890 120.500 -0.036 0.000 2.549 119 R HA 0.196 4.536 4.340 -0.000 0.000 0.344 119 R C 0.830 177.152 176.300 0.037 0.000 0.979 119 R CA -0.466 55.622 56.100 -0.020 0.000 1.140 119 R CB 0.014 30.266 30.300 -0.080 0.000 1.377 119 R HN 0.005 nan 8.270 nan 0.000 0.541 120 R N 1.491 122.038 120.500 0.079 0.000 2.442 120 R HA 0.213 4.553 4.340 -0.000 0.000 0.291 120 R C -1.197 175.268 176.300 0.274 0.000 1.069 120 R CA -0.175 55.977 56.100 0.087 0.000 1.022 120 R CB 0.545 30.795 30.300 -0.083 0.000 0.976 120 R HN 0.060 nan 8.270 nan 0.000 0.443 121 L N 4.297 125.647 121.223 0.213 0.000 2.446 121 L HA 0.356 4.696 4.340 -0.000 0.000 0.268 121 L C -1.064 175.941 176.870 0.225 0.000 0.975 121 L CA -0.195 54.812 54.840 0.278 0.000 0.848 121 L CB 1.969 44.143 42.059 0.192 0.000 1.225 121 L HN 0.652 nan 8.230 nan 0.000 0.410 122 E N 3.551 123.924 120.200 0.289 0.000 2.182 122 E HA 0.321 4.671 4.350 -0.000 0.000 0.258 122 E C -0.796 175.860 176.600 0.094 0.000 0.879 122 E CA -0.556 55.947 56.400 0.173 0.000 0.754 122 E CB 1.848 31.657 29.700 0.181 0.000 1.162 122 E HN 0.505 nan 8.360 nan 0.000 0.419 123 Q N 3.356 123.181 119.800 0.042 0.000 2.361 123 Q HA 0.154 4.494 4.340 -0.000 0.000 0.276 123 Q C -1.915 174.070 176.000 -0.026 0.000 1.022 123 Q CA -1.202 54.579 55.803 -0.036 0.000 0.898 123 Q CB 0.230 28.969 28.738 0.001 0.000 1.246 123 Q HN 0.231 nan 8.270 nan 0.000 0.410 124 P HA 0.091 nan 4.420 nan 0.000 0.277 124 P C -1.014 176.297 177.300 0.018 0.000 1.240 124 P CA -0.426 62.688 63.100 0.023 0.000 0.798 124 P CB 0.819 32.456 31.700 -0.105 0.000 0.979 125 N N 0.532 119.268 118.700 0.059 0.000 2.408 125 N HA 0.334 5.074 4.740 -0.000 0.000 0.280 125 N C -0.807 174.722 175.510 0.032 0.000 1.002 125 N CA -0.435 52.637 53.050 0.036 0.000 0.907 125 N CB 1.978 40.492 38.487 0.044 0.000 1.161 125 N HN 0.210 nan 8.380 nan 0.000 0.488 126 V N 2.436 122.353 119.914 0.006 0.000 2.680 126 V HA 0.801 4.921 4.120 -0.000 0.000 0.309 126 V C -0.544 175.557 176.094 0.012 0.000 1.052 126 V CA -0.554 61.743 62.300 -0.004 0.000 0.908 126 V CB 1.602 33.394 31.823 -0.051 0.000 1.001 126 V HN 0.434 nan 8.190 nan 0.000 0.431 127 V N 4.318 124.248 119.914 0.027 0.000 3.147 127 V HA 0.704 4.824 4.120 -0.000 0.000 0.306 127 V C -0.911 175.227 176.094 0.073 0.000 1.209 127 V CA -0.815 61.519 62.300 0.056 0.000 1.023 127 V CB 1.975 33.837 31.823 0.064 0.000 1.059 127 V HN 0.869 nan 8.190 nan 0.000 0.435 128 I N 1.905 122.548 120.570 0.121 0.000 2.474 128 I HA 0.770 4.940 4.170 -0.000 0.000 0.294 128 I C -0.140 176.053 176.117 0.127 0.000 1.005 128 I CA -0.266 61.121 61.300 0.145 0.000 1.113 128 I CB 2.291 40.424 38.000 0.223 0.000 1.289 128 I HN 0.843 nan 8.210 nan 0.000 0.436 129 S N 5.453 121.182 115.700 0.048 0.000 2.595 129 S HA 0.643 5.113 4.470 -0.000 0.000 0.281 129 S C -1.014 173.531 174.600 -0.091 0.000 1.117 129 S CA -0.640 57.579 58.200 0.031 0.000 0.873 129 S CB 2.456 65.683 63.200 0.046 0.000 1.108 129 S HN 0.384 nan 8.310 nan 0.000 0.477 130 L N 1.799 122.995 121.223 -0.045 0.000 2.307 130 L HA 0.522 4.862 4.340 -0.000 0.000 0.284 130 L C 1.135 177.977 176.870 -0.047 0.000 1.023 130 L CA 0.214 54.985 54.840 -0.115 0.000 0.810 130 L CB 1.408 43.466 42.059 -0.001 0.000 1.231 130 L HN 0.769 nan 8.230 nan 0.000 0.423 131 S N 3.574 119.232 115.700 -0.070 0.000 2.380 131 S HA -0.050 4.420 4.470 -0.000 0.000 0.217 131 S C 0.573 175.169 174.600 -0.007 0.000 1.036 131 S CA 1.135 59.317 58.200 -0.030 0.000 1.050 131 S CB -0.192 62.987 63.200 -0.035 0.000 1.016 131 S HN 0.689 nan 8.310 nan 0.000 0.419 132 R N 1.720 122.216 120.500 -0.007 0.000 2.643 132 R HA 0.477 4.816 4.340 -0.000 0.000 0.272 132 R C -0.258 176.048 176.300 0.011 0.000 0.995 132 R CA -0.570 55.533 56.100 0.004 0.000 1.032 132 R CB -0.121 30.182 30.300 0.005 0.000 1.126 132 R HN 0.265 nan 8.270 nan 0.000 0.505 133 T N -1.447 113.115 114.554 0.012 0.000 2.946 133 T HA -0.074 4.276 4.350 -0.000 0.000 0.312 133 T C 0.304 175.015 174.700 0.019 0.000 1.066 133 T CA -0.398 61.715 62.100 0.021 0.000 1.138 133 T CB 0.598 69.470 68.868 0.006 0.000 1.014 133 T HN 0.659 nan 8.240 nan 0.000 0.544 134 E N 1.046 121.279 120.200 0.055 0.000 2.344 134 E HA 0.406 4.756 4.350 -0.000 0.000 0.270 134 E C -0.566 176.037 176.600 0.005 0.000 1.021 134 E CA -0.541 55.901 56.400 0.071 0.000 0.887 134 E CB 0.217 30.007 29.700 0.149 0.000 0.997 134 E HN 0.891 nan 8.360 nan 0.000 0.429 135 A N 6.223 129.033 122.820 -0.018 0.000 2.651 135 A HA 0.276 4.596 4.320 -0.000 0.000 0.290 135 A C -0.484 177.095 177.584 -0.009 0.000 1.185 135 A CA -0.666 51.306 52.037 -0.109 0.000 0.746 135 A CB 0.289 19.084 19.000 -0.341 0.000 1.213 135 A HN 0.673 nan 8.150 nan 0.000 0.429 136 L N 2.064 123.312 121.223 0.041 0.000 2.605 136 L HA -0.096 4.244 4.340 -0.000 0.000 0.296 136 L C 0.608 177.573 176.870 0.159 0.000 1.255 136 L CA 0.375 55.274 54.840 0.098 0.000 0.879 136 L CB 0.063 42.166 42.059 0.073 0.000 1.124 136 L HN 0.841 nan 8.230 nan 0.000 0.507 137 N N 0.953 119.746 118.700 0.155 0.000 2.758 137 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 137 N C -0.747 174.863 175.510 0.167 0.000 1.076 137 N CA 0.841 53.977 53.050 0.143 0.000 0.696 137 N CB -1.034 37.525 38.487 0.120 0.000 0.979 137 N HN 0.622 nan 8.380 nan 0.000 0.550 138 H N -1.142 117.917 119.070 -0.018 0.000 2.974 138 H HA 0.291 4.847 4.556 -0.000 0.000 0.366 138 H C 0.051 175.317 175.328 -0.103 0.000 1.155 138 H CA -0.723 55.264 56.048 -0.101 0.000 1.186 138 H CB 0.844 30.518 29.762 -0.146 0.000 1.799 138 H HN 0.301 nan 8.280 nan 0.000 0.541 139 H N 1.175 120.273 119.070 0.046 0.000 2.790 139 H HA 0.420 4.976 4.556 -0.000 0.000 0.358 139 H C -0.131 175.198 175.328 0.001 0.000 1.103 139 H CA -0.036 56.013 56.048 0.002 0.000 1.426 139 H CB 0.510 30.254 29.762 -0.030 0.000 1.424 139 H HN 0.469 nan 8.280 nan 0.000 0.599 140 N N 0.454 119.223 118.700 0.116 0.000 3.344 140 N HA 0.378 5.118 4.740 -0.000 0.000 0.296 140 N C -1.450 174.010 175.510 -0.085 0.000 1.571 140 N CA -0.497 52.567 53.050 0.022 0.000 0.844 140 N CB 2.299 40.752 38.487 -0.057 0.000 1.718 140 N HN 0.763 nan 8.380 nan 0.000 0.589 141 T N 0.996 115.460 114.554 -0.150 0.000 2.886 141 T HA 0.540 4.890 4.350 -0.000 0.000 0.292 141 T C -1.098 173.405 174.700 -0.329 0.000 1.012 141 T CA -0.354 61.613 62.100 -0.222 0.000 0.982 141 T CB 1.518 70.306 68.868 -0.133 0.000 1.018 141 T HN 0.233 nan 8.240 nan 0.000 0.451 142 L N 3.702 124.647 121.223 -0.463 0.000 2.322 142 L HA 0.720 5.060 4.340 -0.000 0.000 0.281 142 L C -0.867 175.872 176.870 -0.219 0.000 1.014 142 L CA -0.581 53.941 54.840 -0.530 0.000 0.815 142 L CB 1.706 43.192 42.059 -0.955 0.000 1.247 142 L HN 0.454 nan 8.230 nan 0.000 0.421 143 V N 3.196 123.098 119.914 -0.019 0.000 2.487 143 V HA 0.364 4.484 4.120 -0.000 0.000 0.298 143 V C -0.550 175.700 176.094 0.260 0.000 1.028 143 V CA -0.743 61.649 62.300 0.152 0.000 0.860 143 V CB 1.762 33.623 31.823 0.063 0.000 0.991 143 V HN 0.863 nan 8.190 nan 0.000 0.427 144 c N 4.819 123.616 118.600 0.329 0.000 2.239 144 c HA 0.619 5.188 4.570 -0.000 0.000 0.323 144 c C 0.637 174.760 174.090 0.056 0.000 1.205 144 c CA -0.331 56.058 56.329 0.100 0.000 1.584 144 c CB -0.415 41.953 42.510 -0.237 0.000 2.201 144 c HN 0.896 nan 8.230 nan 0.000 0.475 145 S N 4.823 120.556 115.700 0.055 0.000 2.410 145 S HA 0.432 4.902 4.470 -0.000 0.000 0.304 145 S C -0.328 174.307 174.600 0.059 0.000 1.095 145 S CA -0.477 57.762 58.200 0.065 0.000 1.089 145 S CB 1.018 64.260 63.200 0.071 0.000 0.968 145 S HN 0.646 nan 8.310 nan 0.000 0.480 146 V N 4.365 124.329 119.914 0.083 0.000 2.333 146 V HA 0.613 4.733 4.120 -0.000 0.000 0.274 146 V C 0.510 176.766 176.094 0.271 0.000 1.028 146 V CA -0.527 61.836 62.300 0.105 0.000 0.851 146 V CB 0.784 32.614 31.823 0.012 0.000 1.000 146 V HN 0.991 nan 8.190 nan 0.000 0.456 147 T N 0.009 114.711 114.554 0.248 0.000 2.901 147 T HA 0.543 4.893 4.350 -0.000 0.000 0.293 147 T C -0.431 174.406 174.700 0.227 0.000 1.084 147 T CA -0.565 61.682 62.100 0.245 0.000 1.008 147 T CB 1.996 70.936 68.868 0.121 0.000 1.170 147 T HN 0.609 nan 8.240 nan 0.000 0.509 148 D N 0.484 120.939 120.400 0.091 0.000 2.746 148 D HA -0.127 4.513 4.640 -0.000 0.000 0.236 148 D C -0.322 176.043 176.300 0.109 0.000 1.129 148 D CA 1.025 55.049 54.000 0.039 0.000 0.691 148 D CB -1.648 39.183 40.800 0.052 0.000 1.077 148 D HN 0.632 nan 8.370 nan 0.000 0.432 149 F N -1.159 118.847 119.950 0.094 0.000 2.557 149 F HA 0.797 5.324 4.527 -0.000 0.000 0.336 149 F C -0.576 175.423 175.800 0.333 0.000 1.058 149 F CA -1.359 56.677 58.000 0.060 0.000 0.988 149 F CB 1.381 40.271 39.000 -0.183 0.000 1.275 149 F HN -0.098 nan 8.300 nan 0.000 0.488 150 Y N 1.631 122.214 120.300 0.473 0.000 2.474 150 Y HA 0.447 4.997 4.550 -0.000 0.000 0.326 150 Y C -2.970 173.289 175.900 0.599 0.000 1.160 150 Y CA -2.236 56.183 58.100 0.531 0.000 1.056 150 Y CB 2.183 40.821 38.460 0.296 0.000 1.330 150 Y HN 0.552 nan 8.280 nan 0.000 0.447 151 P HA 0.201 nan 4.420 nan 0.000 0.286 151 P C 0.060 177.369 177.300 0.015 0.000 1.293 151 P CA 0.668 63.422 63.100 -0.576 0.000 0.770 151 P CB 0.876 32.318 31.700 -0.431 0.000 1.206 152 A N 0.097 122.756 122.820 -0.268 0.000 1.917 152 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 152 A C 1.358 178.861 177.584 -0.134 0.000 1.182 152 A CA 1.443 53.144 52.037 -0.561 0.000 0.633 152 A CB -1.283 17.169 19.000 -0.912 0.000 0.819 152 A HN 0.627 nan 8.150 nan 0.000 0.448 153 K N 0.023 120.330 120.400 -0.156 0.000 2.440 153 K HA 0.234 4.554 4.320 -0.000 0.000 0.275 153 K C -0.750 175.766 176.600 -0.140 0.000 1.082 153 K CA 0.488 56.688 56.287 -0.144 0.000 1.135 153 K CB -0.256 32.145 32.500 -0.166 0.000 0.864 153 K HN 0.456 nan 8.250 nan 0.000 0.479 154 I N 3.058 123.561 120.570 -0.112 0.000 2.908 154 I HA 0.309 4.479 4.170 -0.000 0.000 0.300 154 I C -1.735 174.310 176.117 -0.121 0.000 1.385 154 I CA -0.785 60.426 61.300 -0.148 0.000 1.004 154 I CB 1.824 39.626 38.000 -0.331 0.000 1.309 154 I HN 0.591 nan 8.210 nan 0.000 0.449 155 K N 5.337 125.671 120.400 -0.110 0.000 2.443 155 K HA 0.720 5.039 4.320 -0.000 0.000 0.252 155 K C -1.757 174.800 176.600 -0.072 0.000 0.933 155 K CA -0.749 55.495 56.287 -0.071 0.000 0.792 155 K CB 2.745 35.221 32.500 -0.039 0.000 1.185 155 K HN 0.278 nan 8.250 nan 0.000 0.425 156 V N 3.305 123.181 119.914 -0.064 0.000 2.531 156 V HA 0.509 4.629 4.120 -0.000 0.000 0.301 156 V C -0.599 175.459 176.094 -0.060 0.000 1.034 156 V CA -0.869 61.379 62.300 -0.087 0.000 0.865 156 V CB 1.748 33.497 31.823 -0.122 0.000 0.995 156 V HN 0.698 nan 8.190 nan 0.000 0.424 157 R N 2.642 123.117 120.500 -0.041 0.000 2.686 157 R HA 0.497 4.837 4.340 -0.000 0.000 0.283 157 R C -1.710 174.595 176.300 0.008 0.000 0.978 157 R CA -0.608 55.495 56.100 0.005 0.000 0.897 157 R CB 2.542 32.891 30.300 0.082 0.000 1.192 157 R HN 0.627 nan 8.270 nan 0.000 0.457 158 W N 1.790 123.097 121.300 0.011 0.000 2.512 158 W HA 0.472 5.132 4.660 -0.000 0.000 0.335 158 W C -0.569 175.891 176.519 -0.099 0.000 1.088 158 W CA -0.270 57.124 57.345 0.082 0.000 1.236 158 W CB 1.123 30.605 29.460 0.038 0.000 1.307 158 W HN 0.345 nan 8.180 nan 0.000 0.567 159 F N 1.966 122.178 119.950 0.437 0.000 2.557 159 F HA 0.371 4.898 4.527 -0.000 0.000 0.316 159 F C 0.027 175.960 175.800 0.221 0.000 1.141 159 F CA -1.170 56.962 58.000 0.220 0.000 0.922 159 F CB 1.845 40.904 39.000 0.098 0.000 1.194 159 F HN 0.088 nan 8.300 nan 0.000 0.443 160 R N 3.700 124.310 120.500 0.184 0.000 2.233 160 R HA 0.244 4.584 4.340 -0.000 0.000 0.334 160 R C -0.329 175.948 176.300 -0.038 0.000 1.037 160 R CA -0.537 55.514 56.100 -0.080 0.000 0.920 160 R CB 0.080 30.309 30.300 -0.118 0.000 1.137 160 R HN 0.822 nan 8.270 nan 0.000 0.492 161 N N 3.246 121.914 118.700 -0.052 0.000 2.777 161 N HA -0.264 4.476 4.740 -0.000 0.000 0.290 161 N C 0.534 176.084 175.510 0.066 0.000 1.040 161 N CA 1.349 54.406 53.050 0.012 0.000 0.819 161 N CB -1.085 37.376 38.487 -0.044 0.000 0.952 161 N HN 0.951 nan 8.380 nan 0.000 0.584 162 G N -0.389 108.499 108.800 0.147 0.000 2.493 162 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.206 162 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.206 162 G C -0.398 174.664 174.900 0.270 0.000 1.109 162 G CA 0.093 45.284 45.100 0.151 0.000 0.689 162 G HN 0.720 nan 8.290 nan 0.000 0.516 163 Q N 0.910 120.847 119.800 0.227 0.000 2.312 163 Q HA 0.532 4.871 4.340 -0.000 0.000 0.263 163 Q C -0.390 175.568 176.000 -0.070 0.000 0.995 163 Q CA -0.565 55.328 55.803 0.151 0.000 0.853 163 Q CB 2.256 31.020 28.738 0.043 0.000 1.300 163 Q HN 0.456 nan 8.270 nan 0.000 0.448 164 E N 2.179 122.097 120.200 -0.469 0.000 2.366 164 E HA -0.034 4.315 4.350 -0.000 0.000 0.266 164 E C -0.864 175.485 176.600 -0.418 0.000 1.015 164 E CA 0.037 55.807 56.400 -1.050 0.000 0.906 164 E CB 0.695 29.799 29.700 -0.995 0.000 0.979 164 E HN 0.380 nan 8.360 nan 0.000 0.443 165 E N 2.622 122.641 120.200 -0.302 0.000 2.183 165 E HA 0.180 4.530 4.350 -0.000 0.000 0.271 165 E C -0.071 176.480 176.600 -0.082 0.000 0.919 165 E CA -0.374 55.953 56.400 -0.123 0.000 0.781 165 E CB 1.589 31.263 29.700 -0.044 0.000 1.140 165 E HN 0.533 nan 8.360 nan 0.000 0.402 166 T N 0.312 114.829 114.554 -0.062 0.000 2.964 166 T HA 0.153 4.503 4.350 -0.000 0.000 0.249 166 T C 0.788 175.472 174.700 -0.026 0.000 1.000 166 T CA 0.408 62.487 62.100 -0.034 0.000 0.992 166 T CB -0.412 68.431 68.868 -0.040 0.000 1.087 166 T HN 0.377 nan 8.240 nan 0.000 0.489 167 V N 0.739 120.632 119.914 -0.035 0.000 2.686 167 V HA 0.671 4.791 4.120 -0.000 0.000 0.295 167 V C 1.483 177.548 176.094 -0.048 0.000 1.055 167 V CA 0.429 62.708 62.300 -0.036 0.000 1.050 167 V CB 0.125 31.928 31.823 -0.034 0.000 0.984 167 V HN 1.033 nan 8.190 nan 0.000 0.482 168 G N 2.698 111.466 108.800 -0.053 0.000 2.205 168 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.261 168 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.261 168 G C 0.091 174.938 174.900 -0.089 0.000 0.980 168 G CA 0.074 45.128 45.100 -0.077 0.000 0.632 168 G HN 1.485 nan 8.290 nan 0.000 0.533 169 V N 0.829 120.711 119.914 -0.052 0.000 2.465 169 V HA 0.721 4.841 4.120 -0.000 0.000 0.279 169 V C 0.499 176.602 176.094 0.016 0.000 1.045 169 V CA 0.383 62.676 62.300 -0.012 0.000 0.938 169 V CB 1.642 33.505 31.823 0.067 0.000 0.986 169 V HN 0.604 nan 8.190 nan 0.000 0.467 170 S N 3.126 118.847 115.700 0.035 0.000 2.571 170 S HA 0.678 5.148 4.470 -0.000 0.000 0.284 170 S C -0.695 173.946 174.600 0.067 0.000 1.128 170 S CA -0.385 57.836 58.200 0.035 0.000 0.970 170 S CB 1.756 64.960 63.200 0.006 0.000 1.039 170 S HN 0.992 nan 8.310 nan 0.000 0.485 171 S N 2.840 118.575 115.700 0.057 0.000 2.526 171 S HA 0.723 5.193 4.470 -0.000 0.000 0.293 171 S C 0.209 174.839 174.600 0.049 0.000 1.092 171 S CA -0.136 58.103 58.200 0.066 0.000 0.980 171 S CB 1.418 64.656 63.200 0.064 0.000 1.048 171 S HN 1.044 nan 8.310 nan 0.000 0.483 172 T N 1.957 116.545 114.554 0.056 0.000 2.698 172 T HA 0.404 4.754 4.350 -0.000 0.000 0.295 172 T C 0.247 174.974 174.700 0.045 0.000 1.007 172 T CA -0.353 61.775 62.100 0.048 0.000 0.980 172 T CB 0.104 69.005 68.868 0.056 0.000 1.036 172 T HN 0.775 nan 8.240 nan 0.000 0.526 173 Q N -0.426 119.398 119.800 0.040 0.000 2.249 173 Q HA 0.447 4.787 4.340 -0.000 0.000 0.226 173 Q C -0.500 175.529 176.000 0.049 0.000 0.983 173 Q CA -1.053 54.770 55.803 0.032 0.000 0.930 173 Q CB 0.896 29.648 28.738 0.023 0.000 1.193 173 Q HN 0.584 nan 8.270 nan 0.000 0.508 174 L N 2.093 123.335 121.223 0.031 0.000 2.562 174 L HA 0.047 4.387 4.340 -0.000 0.000 0.271 174 L C -0.930 175.995 176.870 0.092 0.000 1.167 174 L CA 0.495 55.359 54.840 0.041 0.000 0.917 174 L CB 0.143 42.150 42.059 -0.087 0.000 1.187 174 L HN 0.365 nan 8.230 nan 0.000 0.482 175 I N 5.916 126.571 120.570 0.141 0.000 2.331 175 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 175 I C 0.479 176.722 176.117 0.210 0.000 0.998 175 I CA -0.188 61.193 61.300 0.135 0.000 1.267 175 I CB 0.851 38.903 38.000 0.087 0.000 1.386 175 I HN 0.639 nan 8.210 nan 0.000 0.476 176 R N 5.458 126.058 120.500 0.167 0.000 2.202 176 R HA 0.227 4.567 4.340 -0.000 0.000 0.334 176 R C 0.644 176.888 176.300 -0.093 0.000 1.036 176 R CA -0.370 55.756 56.100 0.043 0.000 0.878 176 R CB 0.586 30.921 30.300 0.058 0.000 1.067 176 R HN 0.480 nan 8.270 nan 0.000 0.457 177 N N 2.825 121.410 118.700 -0.191 0.000 2.459 177 N HA -0.037 4.702 4.740 -0.000 0.000 0.181 177 N C 1.151 176.581 175.510 -0.132 0.000 1.046 177 N CA 1.158 54.126 53.050 -0.137 0.000 0.904 177 N CB 0.337 38.742 38.487 -0.137 0.000 0.964 177 N HN 0.935 nan 8.380 nan 0.000 0.444 178 G N 1.264 109.946 108.800 -0.195 0.000 2.241 178 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 178 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 178 G C -0.055 174.767 174.900 -0.130 0.000 0.998 178 G CA 0.503 45.508 45.100 -0.159 0.000 0.621 178 G HN 0.534 nan 8.290 nan 0.000 0.519 179 D N -1.533 118.811 120.400 -0.092 0.000 2.894 179 D HA 0.368 5.007 4.640 -0.000 0.000 0.273 179 D C 0.596 176.994 176.300 0.163 0.000 1.328 179 D CA -1.151 52.883 54.000 0.058 0.000 0.845 179 D CB -0.925 39.895 40.800 0.033 0.000 1.072 179 D HN 0.636 nan 8.370 nan 0.000 0.484 180 W N 0.022 121.184 121.300 -0.230 0.000 3.750 180 W HA -0.242 4.418 4.660 -0.000 0.000 0.329 180 W C 0.018 176.385 176.519 -0.253 0.000 1.247 180 W CA 0.928 58.104 57.345 -0.281 0.000 0.698 180 W CB -2.615 26.633 29.460 -0.353 0.000 2.324 180 W HN 0.386 nan 8.180 nan 0.000 1.357 181 T N -3.327 111.088 114.554 -0.231 0.000 2.896 181 T HA 0.834 5.184 4.350 -0.000 0.000 0.297 181 T C -0.581 173.726 174.700 -0.655 0.000 1.108 181 T CA -0.917 61.013 62.100 -0.284 0.000 1.004 181 T CB 2.448 71.236 68.868 -0.133 0.000 1.159 181 T HN -0.068 nan 8.240 nan 0.000 0.499 182 F N 0.467 120.132 119.950 -0.475 0.000 2.639 182 F HA 0.781 5.308 4.527 -0.000 0.000 0.339 182 F C 0.132 175.501 175.800 -0.719 0.000 1.071 182 F CA -0.713 56.901 58.000 -0.644 0.000 0.994 182 F CB 2.208 40.644 39.000 -0.940 0.000 1.341 182 F HN 0.951 nan 8.300 nan 0.000 0.498 183 Q N -0.095 119.647 119.800 -0.096 0.000 2.575 183 Q HA 0.798 5.138 4.340 -0.000 0.000 0.290 183 Q C -2.286 173.880 176.000 0.277 0.000 0.963 183 Q CA -1.075 54.818 55.803 0.151 0.000 0.783 183 Q CB 2.837 31.632 28.738 0.095 0.000 1.467 183 Q HN 0.596 nan 8.270 nan 0.000 0.402 184 V N 0.989 121.087 119.914 0.306 0.000 3.077 184 V HA 0.628 4.748 4.120 -0.000 0.000 0.299 184 V C -2.170 174.010 176.094 0.145 0.000 1.276 184 V CA -0.609 61.815 62.300 0.208 0.000 0.993 184 V CB 2.353 34.306 31.823 0.217 0.000 1.076 184 V HN 0.744 nan 8.190 nan 0.000 0.434 185 L N 5.260 126.548 121.223 0.108 0.000 2.346 185 L HA 0.796 5.136 4.340 -0.000 0.000 0.274 185 L C -0.577 176.357 176.870 0.106 0.000 1.007 185 L CA -0.427 54.472 54.840 0.098 0.000 0.818 185 L CB 2.138 44.247 42.059 0.084 0.000 1.284 185 L HN 0.492 nan 8.230 nan 0.000 0.424 186 V N 3.595 123.594 119.914 0.142 0.000 2.419 186 V HA 0.447 4.567 4.120 -0.000 0.000 0.287 186 V C -0.126 176.188 176.094 0.367 0.000 1.017 186 V CA -0.550 61.881 62.300 0.218 0.000 0.844 186 V CB 1.345 33.282 31.823 0.190 0.000 1.011 186 V HN 0.667 nan 8.190 nan 0.000 0.429 187 M N 5.151 124.875 119.600 0.207 0.000 2.288 187 M HA 0.627 5.107 4.480 -0.000 0.000 0.334 187 M C -0.683 175.582 176.300 -0.059 0.000 1.150 187 M CA -0.201 55.148 55.300 0.081 0.000 1.118 187 M CB 1.265 33.863 32.600 -0.003 0.000 1.501 187 M HN 0.554 nan 8.290 nan 0.000 0.462 188 L N 1.375 122.365 121.223 -0.388 0.000 2.439 188 L HA 0.562 4.901 4.340 -0.000 0.000 0.270 188 L C -1.076 175.501 176.870 -0.489 0.000 0.972 188 L CA -0.400 54.047 54.840 -0.656 0.000 0.836 188 L CB 1.709 42.813 42.059 -1.591 0.000 1.255 188 L HN 0.608 nan 8.230 nan 0.000 0.404 189 E N 4.365 124.381 120.200 -0.307 0.000 2.316 189 E HA 0.679 5.029 4.350 -0.000 0.000 0.275 189 E C -0.585 175.882 176.600 -0.223 0.000 1.029 189 E CA 0.215 56.481 56.400 -0.223 0.000 0.871 189 E CB 0.786 30.398 29.700 -0.147 0.000 1.022 189 E HN 0.645 nan 8.360 nan 0.000 0.418 190 M N 0.234 119.716 119.600 -0.197 0.000 3.147 190 M HA 0.508 4.988 4.480 -0.000 0.000 0.276 190 M C -1.220 175.046 176.300 -0.057 0.000 1.211 190 M CA -0.758 54.464 55.300 -0.129 0.000 0.820 190 M CB 1.595 34.054 32.600 -0.235 0.000 1.621 190 M HN 0.059 nan 8.290 nan 0.000 0.507 191 T N 1.706 116.281 114.554 0.036 0.000 2.890 191 T HA 0.664 5.014 4.350 -0.000 0.000 0.295 191 T C -2.965 171.828 174.700 0.155 0.000 0.993 191 T CA -0.897 61.251 62.100 0.080 0.000 0.979 191 T CB 1.695 70.616 68.868 0.088 0.000 0.967 191 T HN 0.594 nan 8.240 nan 0.000 0.441 192 P HA 0.385 nan 4.420 nan 0.000 0.276 192 P C -0.660 176.770 177.300 0.217 0.000 1.264 192 P CA -0.574 62.693 63.100 0.280 0.000 0.769 192 P CB 0.639 32.529 31.700 0.318 0.000 0.840 193 R N 3.103 123.733 120.500 0.218 0.000 2.494 193 R HA 0.291 4.631 4.340 -0.000 0.000 0.305 193 R C 0.385 176.756 176.300 0.119 0.000 0.959 193 R CA -0.896 55.286 56.100 0.137 0.000 0.864 193 R CB 1.073 31.437 30.300 0.106 0.000 1.159 193 R HN 0.465 nan 8.270 nan 0.000 0.446 194 R N 1.336 121.884 120.500 0.080 0.000 2.538 194 R HA 0.306 4.646 4.340 -0.000 0.000 0.282 194 R C 0.303 176.628 176.300 0.043 0.000 1.009 194 R CA 0.783 56.915 56.100 0.052 0.000 1.063 194 R CB 0.035 30.354 30.300 0.031 0.000 0.945 194 R HN 0.751 nan 8.270 nan 0.000 0.414 195 G N 1.384 110.204 108.800 0.034 0.000 2.201 195 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.212 195 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.212 195 G C -0.182 174.733 174.900 0.025 0.000 0.994 195 G CA -0.088 45.026 45.100 0.022 0.000 0.644 195 G HN 0.660 nan 8.290 nan 0.000 0.508 196 E N -0.227 120.005 120.200 0.053 0.000 2.313 196 E HA 0.560 4.910 4.350 -0.000 0.000 0.272 196 E C -0.524 176.115 176.600 0.064 0.000 1.038 196 E CA -0.467 55.948 56.400 0.026 0.000 0.863 196 E CB 2.215 31.959 29.700 0.074 0.000 1.060 196 E HN 0.116 nan 8.360 nan 0.000 0.402 197 V N 3.793 123.690 119.914 -0.029 0.000 2.488 197 V HA 0.204 4.323 4.120 -0.000 0.000 0.293 197 V C -1.416 174.741 176.094 0.104 0.000 1.027 197 V CA -0.793 61.571 62.300 0.106 0.000 0.862 197 V CB 0.406 32.279 31.823 0.083 0.000 1.008 197 V HN 0.558 nan 8.190 nan 0.000 0.428 198 Y N 2.630 123.165 120.300 0.393 0.000 2.320 198 Y HA 0.655 5.205 4.550 -0.000 0.000 0.334 198 Y C 0.888 177.087 175.900 0.499 0.000 1.055 198 Y CA -0.558 57.808 58.100 0.443 0.000 1.143 198 Y CB 1.996 40.697 38.460 0.403 0.000 1.193 198 Y HN 0.678 nan 8.280 nan 0.000 0.477 199 T N -0.572 114.363 114.554 0.635 0.000 2.893 199 T HA 0.471 4.821 4.350 -0.000 0.000 0.291 199 T C -1.076 173.881 174.700 0.429 0.000 1.028 199 T CA -0.860 61.515 62.100 0.459 0.000 0.995 199 T CB 1.315 70.368 68.868 0.309 0.000 1.051 199 T HN 0.756 nan 8.240 nan 0.000 0.470 200 c N 3.650 122.300 118.600 0.083 0.000 2.264 200 c HA 0.661 5.231 4.570 -0.000 0.000 0.324 200 c C -0.682 173.376 174.090 -0.055 0.000 1.267 200 c CA -0.345 55.818 56.329 -0.276 0.000 1.618 200 c CB -1.605 40.520 42.510 -0.642 0.000 2.278 200 c HN 1.017 nan 8.230 nan 0.000 0.499 201 H N 2.949 121.954 119.070 -0.108 0.000 2.467 201 H HA 0.641 5.197 4.556 -0.000 0.000 0.326 201 H C -0.359 174.913 175.328 -0.093 0.000 1.094 201 H CA -0.165 55.845 56.048 -0.064 0.000 1.253 201 H CB 1.478 31.261 29.762 0.036 0.000 1.439 201 H HN 0.479 nan 8.280 nan 0.000 0.479 202 V N 3.965 123.869 119.914 -0.017 0.000 2.525 202 V HA 0.252 4.372 4.120 -0.000 0.000 0.299 202 V C -0.530 175.542 176.094 -0.037 0.000 1.034 202 V CA -0.934 61.330 62.300 -0.059 0.000 0.863 202 V CB 1.591 33.340 31.823 -0.124 0.000 0.999 202 V HN 0.858 nan 8.190 nan 0.000 0.423 203 E N 4.480 124.665 120.200 -0.024 0.000 2.187 203 E HA 0.671 5.021 4.350 -0.000 0.000 0.268 203 E C -1.073 175.530 176.600 0.003 0.000 0.896 203 E CA -0.778 55.619 56.400 -0.005 0.000 0.766 203 E CB 2.554 32.256 29.700 0.003 0.000 1.142 203 E HN 0.737 nan 8.360 nan 0.000 0.408 204 H N 2.955 121.969 119.070 -0.094 0.000 2.930 204 H HA 0.213 4.769 4.556 -0.000 0.000 0.371 204 H C -2.326 172.980 175.328 -0.036 0.000 1.169 204 H CA -2.052 53.938 56.048 -0.097 0.000 1.157 204 H CB 2.471 32.147 29.762 -0.144 0.000 1.789 204 H HN 0.259 nan 8.280 nan 0.000 0.547 205 P HA -0.172 nan 4.420 nan 0.000 0.218 205 P C 1.351 178.683 177.300 0.054 0.000 1.146 205 P CA 2.095 65.088 63.100 -0.178 0.000 0.813 205 P CB 0.221 31.755 31.700 -0.278 0.000 0.778 206 S N -2.025 113.883 115.700 0.346 0.000 2.453 206 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 206 S C 0.840 175.540 174.600 0.166 0.000 1.005 206 S CA 0.482 58.857 58.200 0.292 0.000 0.949 206 S CB -0.738 62.670 63.200 0.347 0.000 0.774 206 S HN -0.099 nan 8.310 nan 0.000 0.510 207 L N 2.160 123.476 121.223 0.155 0.000 2.312 207 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 207 L C 1.241 178.137 176.870 0.043 0.000 1.070 207 L CA 0.006 54.890 54.840 0.072 0.000 0.805 207 L CB 1.206 43.294 42.059 0.049 0.000 1.174 207 L HN 0.213 nan 8.230 nan 0.000 0.434 208 K N 0.852 121.268 120.400 0.026 0.000 2.314 208 K HA 0.046 4.366 4.320 -0.000 0.000 0.198 208 K C 0.384 176.988 176.600 0.007 0.000 1.045 208 K CA 0.348 56.644 56.287 0.015 0.000 0.988 208 K CB 0.492 32.999 32.500 0.012 0.000 0.783 208 K HN 0.515 nan 8.250 nan 0.000 0.484 209 S N 0.691 116.392 115.700 0.002 0.000 2.547 209 S HA 0.441 4.911 4.470 -0.000 0.000 0.281 209 S C -2.808 171.782 174.600 -0.017 0.000 1.118 209 S CA -1.732 56.463 58.200 -0.008 0.000 0.947 209 S CB 1.365 64.556 63.200 -0.015 0.000 1.053 209 S HN -0.080 nan 8.310 nan 0.000 0.482 210 P HA 0.153 nan 4.420 nan 0.000 0.264 210 P C -0.812 176.439 177.300 -0.081 0.000 1.179 210 P CA 0.182 63.262 63.100 -0.034 0.000 0.763 210 P CB 0.208 31.902 31.700 -0.010 0.000 0.806 211 I N 2.012 122.526 120.570 -0.093 0.000 2.440 211 I HA 0.339 4.509 4.170 -0.000 0.000 0.294 211 I C 0.453 176.443 176.117 -0.212 0.000 0.995 211 I CA -0.143 61.084 61.300 -0.122 0.000 1.306 211 I CB 1.391 39.336 38.000 -0.092 0.000 1.407 211 I HN 0.353 nan 8.210 nan 0.000 0.501 212 T N 2.807 117.215 114.554 -0.243 0.000 3.031 212 T HA 0.563 4.912 4.350 -0.000 0.000 0.305 212 T C -0.786 173.805 174.700 -0.181 0.000 0.985 212 T CA -0.676 61.212 62.100 -0.352 0.000 1.008 212 T CB 1.128 69.610 68.868 -0.643 0.000 1.005 212 T HN 0.164 nan 8.240 nan 0.000 0.444 213 V N 3.232 123.078 119.914 -0.113 0.000 2.472 213 V HA 0.570 4.690 4.120 -0.000 0.000 0.290 213 V C 0.343 176.481 176.094 0.074 0.000 1.037 213 V CA -0.692 61.600 62.300 -0.013 0.000 0.908 213 V CB 1.492 33.318 31.823 0.005 0.000 0.985 213 V HN 1.010 nan 8.190 nan 0.000 0.454 214 E N 2.504 122.776 120.200 0.120 0.000 2.222 214 E HA 0.503 4.853 4.350 -0.000 0.000 0.267 214 E C -1.775 175.023 176.600 0.329 0.000 0.963 214 E CA -0.748 55.778 56.400 0.211 0.000 0.837 214 E CB 1.867 31.644 29.700 0.128 0.000 1.183 214 E HN 0.659 nan 8.360 nan 0.000 0.403 215 W N 3.908 125.324 121.300 0.193 0.000 2.740 215 W HA 0.320 4.980 4.660 -0.000 0.000 0.316 215 W C -1.298 175.349 176.519 0.214 0.000 1.020 215 W CA -0.559 56.902 57.345 0.194 0.000 1.278 215 W CB 0.813 30.416 29.460 0.237 0.000 1.224 215 W HN 0.310 nan 8.180 nan 0.000 0.393 216 K N 4.386 124.677 120.400 -0.182 0.000 2.234 216 K HA 0.616 4.936 4.320 -0.000 0.000 0.282 216 K C 0.600 176.861 176.600 -0.564 0.000 1.039 216 K CA -0.366 55.820 56.287 -0.169 0.000 0.928 216 K CB 1.365 33.785 32.500 -0.134 0.000 1.039 216 K HN 0.440 nan 8.250 nan 0.000 0.470 217 A N 0.000 122.692 122.820 -0.214 0.000 2.254 217 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 217 A CA 0.000 51.901 52.037 -0.227 0.000 0.836 217 A CB 0.000 19.192 19.000 0.320 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486