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 3orb_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.044 0.000 1.274 1 A CA 0.000 52.060 52.037 0.038 0.000 0.836 1 A CB 0.000 19.019 19.000 0.031 0.000 0.831 2 V N -0.303 119.634 119.914 0.040 0.000 2.604 2 V HA 0.942 5.062 4.120 0.000 0.000 0.305 2 V C -0.929 175.187 176.094 0.037 0.000 1.043 2 V CA -0.644 61.681 62.300 0.043 0.000 0.888 2 V CB 1.469 33.318 31.823 0.043 0.000 0.995 2 V HN 1.337 nan 8.190 nan 0.000 0.429 3 V N 4.278 124.215 119.914 0.039 0.000 2.709 3 V HA 0.556 4.676 4.120 0.000 0.000 0.308 3 V C -0.158 175.958 176.094 0.036 0.000 1.062 3 V CA -0.892 61.429 62.300 0.034 0.000 0.901 3 V CB 1.896 33.739 31.823 0.032 0.000 1.003 3 V HN 1.002 nan 8.190 nan 0.000 0.425 4 K N 2.218 122.637 120.400 0.032 0.000 2.172 4 K HA 0.569 4.889 4.320 0.000 0.000 0.276 4 K C -0.749 175.867 176.600 0.028 0.000 1.013 4 K CA -0.357 55.950 56.287 0.033 0.000 0.913 4 K CB 1.191 33.709 32.500 0.030 0.000 1.055 4 K HN 0.708 nan 8.250 nan 0.000 0.461 5 C N 2.764 122.082 119.300 0.029 0.000 2.463 5 C HA 0.242 4.702 4.460 0.000 0.000 0.380 5 C C 0.505 175.498 174.990 0.006 0.000 1.264 5 C CA -0.980 58.051 59.018 0.021 0.000 2.161 5 C CB -0.006 27.751 27.740 0.028 0.000 2.515 5 C HN 0.711 nan 8.230 nan 0.000 0.565 6 K N 3.213 123.614 120.400 0.002 0.000 2.258 6 K HA 0.188 4.508 4.320 0.000 0.000 0.264 6 K C -2.119 174.469 176.600 -0.020 0.000 1.007 6 K CA -0.677 55.605 56.287 -0.009 0.000 0.941 6 K CB 0.382 32.878 32.500 -0.005 0.000 0.966 6 K HN 0.475 nan 8.250 nan 0.000 0.480 7 P HA 0.044 nan 4.420 nan 0.000 0.225 7 P C -0.191 177.089 177.300 -0.034 0.000 1.813 7 P CA -0.130 62.938 63.100 -0.053 0.000 1.013 7 P CB -0.451 31.204 31.700 -0.076 0.000 1.961 8 T N -2.273 112.269 114.554 -0.020 0.000 3.215 8 T HA 0.140 4.490 4.350 0.000 0.000 0.254 8 T C 0.536 175.230 174.700 -0.010 0.000 1.149 8 T CA -0.137 61.956 62.100 -0.011 0.000 1.042 8 T CB -0.686 68.181 68.868 -0.003 0.000 0.966 8 T HN 0.446 nan 8.240 nan 0.000 0.534 9 S N -0.249 115.440 115.700 -0.018 0.000 2.674 9 S HA 0.340 4.810 4.470 0.000 0.000 0.321 9 S C -3.523 171.061 174.600 -0.028 0.000 0.934 9 S CA -1.587 56.604 58.200 -0.015 0.000 0.827 9 S CB 0.902 64.102 63.200 0.000 0.000 1.041 9 S HN 0.029 nan 8.310 nan 0.000 0.470 10 P HA 0.445 nan 4.420 nan 0.000 0.269 10 P C 1.224 178.509 177.300 -0.026 0.000 1.215 10 P CA 1.415 64.485 63.100 -0.050 0.000 0.780 10 P CB 0.197 31.876 31.700 -0.035 0.000 0.898 11 G N 1.334 110.122 108.800 -0.020 0.000 2.179 11 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 11 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 11 G C 1.050 175.957 174.900 0.012 0.000 0.977 11 G CA 0.578 45.682 45.100 0.007 0.000 0.641 11 G HN 0.646 nan 8.290 nan 0.000 0.533 12 R N 0.355 120.852 120.500 -0.004 0.000 2.276 12 R HA 0.298 4.638 4.340 0.000 0.000 0.195 12 R C 2.368 178.658 176.300 -0.017 0.000 0.908 12 R CA 1.069 57.175 56.100 0.011 0.000 1.083 12 R CB -0.527 29.781 30.300 0.013 0.000 1.182 12 R HN 0.411 nan 8.270 nan 0.000 0.608 13 R N -0.694 119.754 120.500 -0.088 0.000 2.154 13 R HA -0.193 4.147 4.340 0.000 0.000 0.248 13 R C 0.600 176.799 176.300 -0.168 0.000 1.155 13 R CA 2.335 58.328 56.100 -0.177 0.000 0.979 13 R CB -0.540 29.564 30.300 -0.327 0.000 0.869 13 R HN 0.446 nan 8.270 nan 0.000 0.452 14 H N -0.619 118.453 119.070 0.004 0.000 2.551 14 H HA 0.249 4.805 4.556 0.000 0.000 0.271 14 H C -0.267 175.066 175.328 0.007 0.000 0.984 14 H CA -0.482 55.567 56.048 0.001 0.000 1.164 14 H CB 0.836 30.594 29.762 -0.007 0.000 1.437 14 H HN -0.062 nan 8.280 nan 0.000 0.550 15 V N 2.004 121.984 119.914 0.109 0.000 2.637 15 V HA 0.035 4.155 4.120 0.000 0.000 0.296 15 V C 0.162 176.300 176.094 0.074 0.000 1.046 15 V CA -0.151 62.201 62.300 0.086 0.000 1.066 15 V CB 1.569 33.439 31.823 0.079 0.000 0.968 15 V HN -0.006 nan 8.190 nan 0.000 0.483 16 V N 5.731 125.687 119.914 0.069 0.000 2.409 16 V HA 0.385 4.505 4.120 0.000 0.000 0.290 16 V C 0.242 176.375 176.094 0.066 0.000 1.017 16 V CA -0.935 61.401 62.300 0.059 0.000 0.841 16 V CB 1.453 33.304 31.823 0.048 0.000 1.003 16 V HN 0.781 nan 8.190 nan 0.000 0.426 17 K N 2.067 122.507 120.400 0.066 0.000 2.117 17 K HA 0.625 4.945 4.320 0.000 0.000 0.240 17 K C -0.533 176.111 176.600 0.073 0.000 1.031 17 K CA -0.412 55.919 56.287 0.074 0.000 0.909 17 K CB 2.283 34.820 32.500 0.061 0.000 1.097 17 K HN 0.398 nan 8.250 nan 0.000 0.492 18 V N 2.165 122.129 119.914 0.083 0.000 2.558 18 V HA 0.158 4.278 4.120 0.000 0.000 0.261 18 V C -1.112 175.032 176.094 0.082 0.000 0.958 18 V CA -0.666 61.686 62.300 0.087 0.000 0.852 18 V CB 1.056 32.948 31.823 0.115 0.000 1.067 18 V HN 0.444 nan 8.190 nan 0.000 0.468 19 V N 3.041 122.991 119.914 0.060 0.000 2.481 19 V HA 0.643 4.763 4.120 0.000 0.000 0.286 19 V C -0.121 176.001 176.094 0.046 0.000 1.042 19 V CA -0.303 62.026 62.300 0.047 0.000 0.928 19 V CB 1.586 33.426 31.823 0.028 0.000 0.986 19 V HN 0.859 nan 8.190 nan 0.000 0.462 20 N N 5.259 123.988 118.700 0.048 0.000 2.664 20 N HA 0.426 5.166 4.740 0.000 0.000 0.257 20 N C -1.677 173.856 175.510 0.037 0.000 1.108 20 N CA -1.642 51.436 53.050 0.047 0.000 0.822 20 N CB 2.091 40.615 38.487 0.062 0.000 1.199 20 N HN 0.564 nan 8.380 nan 0.000 0.529 21 P HA -0.255 nan 4.420 nan 0.000 0.217 21 P C 0.558 177.873 177.300 0.024 0.000 1.151 21 P CA 1.504 64.615 63.100 0.018 0.000 0.849 21 P CB 0.095 31.804 31.700 0.016 0.000 0.787 22 E N -1.133 119.087 120.200 0.032 0.000 2.505 22 E HA 0.013 4.363 4.350 0.000 0.000 0.197 22 E C 0.334 176.967 176.600 0.056 0.000 1.111 22 E CA -0.105 56.318 56.400 0.038 0.000 0.887 22 E CB -0.307 29.413 29.700 0.033 0.000 0.913 22 E HN 0.132 nan 8.360 nan 0.000 0.517 23 L N 2.508 123.767 121.223 0.060 0.000 2.312 23 L HA 0.218 4.558 4.340 0.000 0.000 0.281 23 L C 0.327 177.255 176.870 0.096 0.000 1.070 23 L CA -0.520 54.374 54.840 0.089 0.000 0.805 23 L CB 0.755 42.869 42.059 0.092 0.000 1.174 23 L HN 0.311 nan 8.230 nan 0.000 0.434 24 H N 4.026 123.122 119.070 0.044 0.000 2.998 24 H HA 0.026 4.582 4.556 0.000 0.000 0.353 24 H C -0.464 174.878 175.328 0.023 0.000 1.099 24 H CA 0.738 56.808 56.048 0.036 0.000 1.393 24 H CB 0.551 30.345 29.762 0.054 0.000 1.343 24 H HN 0.375 nan 8.280 nan 0.000 0.609 25 K N 3.274 123.162 120.400 -0.852 0.000 2.367 25 K HA 0.473 4.793 4.320 0.000 0.000 0.263 25 K C -0.165 176.071 176.600 -0.608 0.000 1.000 25 K CA -0.028 55.935 56.287 -0.540 0.000 0.891 25 K CB 1.438 33.760 32.500 -0.295 0.000 1.117 25 K HN 1.039 nan 8.250 nan 0.000 0.443 26 G N 2.296 110.916 108.800 -0.299 0.000 2.631 26 G HA2 -0.217 3.743 3.960 0.000 0.000 0.504 26 G HA3 -0.217 3.743 3.960 0.000 0.000 0.504 26 G C -1.083 173.837 174.900 0.033 0.000 1.306 26 G CA -1.142 43.881 45.100 -0.127 0.000 0.897 26 G HN 0.455 nan 8.290 nan 0.000 0.520 27 K N 1.552 121.997 120.400 0.076 0.000 2.604 27 K HA 0.119 4.439 4.320 0.000 0.000 0.278 27 K C -1.157 175.578 176.600 0.225 0.000 0.975 27 K CA 1.036 57.397 56.287 0.123 0.000 1.066 27 K CB 0.220 32.777 32.500 0.095 0.000 0.840 27 K HN 0.521 nan 8.250 nan 0.000 0.491 28 P HA 0.065 nan 4.420 nan 0.000 0.302 28 P C -0.610 176.852 177.300 0.270 0.000 1.307 28 P CA -0.510 62.746 63.100 0.260 0.000 0.754 28 P CB 0.375 32.201 31.700 0.209 0.000 1.298 29 F N 0.592 120.648 119.950 0.177 0.000 2.541 29 F HA 0.348 4.875 4.527 -0.000 0.000 0.347 29 F C 1.537 177.392 175.800 0.092 0.000 1.242 29 F CA -0.445 57.601 58.000 0.077 0.000 1.123 29 F CB -0.957 38.015 39.000 -0.047 0.000 1.354 29 F HN 0.492 nan 8.300 nan 0.000 0.621 30 A N 6.837 129.511 122.820 -0.244 0.000 1.886 30 A HA -0.278 4.042 4.320 0.000 0.000 0.240 30 A C -0.546 176.833 177.584 -0.341 0.000 1.875 30 A CA 2.440 54.318 52.037 -0.266 0.000 0.760 30 A CB -2.383 16.472 19.000 -0.241 0.000 0.849 30 A HN 0.657 nan 8.150 nan 0.000 0.505 31 P HA 0.157 nan 4.420 nan 0.000 0.253 31 P C 0.547 177.733 177.300 -0.190 0.000 1.260 31 P CA 0.478 63.346 63.100 -0.387 0.000 0.800 31 P CB -0.006 31.431 31.700 -0.438 0.000 1.162 32 L N -0.583 120.583 121.223 -0.095 0.000 2.741 32 L HA 0.277 4.617 4.340 0.000 0.000 0.237 32 L C 0.757 177.713 176.870 0.144 0.000 1.178 32 L CA -0.115 54.829 54.840 0.173 0.000 0.973 32 L CB 0.011 42.360 42.059 0.484 0.000 1.255 32 L HN -0.068 nan 8.230 nan 0.000 0.498 33 L N 0.377 121.638 121.223 0.063 0.000 2.332 33 L HA 0.540 4.880 4.340 0.000 0.000 0.269 33 L C -0.253 176.672 176.870 0.091 0.000 1.016 33 L CA -0.495 54.385 54.840 0.068 0.000 0.809 33 L CB 1.891 43.974 42.059 0.040 0.000 1.280 33 L HN 0.139 nan 8.230 nan 0.000 0.447 34 E N -0.042 120.238 120.200 0.134 0.000 2.409 34 E HA 0.315 4.665 4.350 0.000 0.000 0.280 34 E C -1.636 175.039 176.600 0.124 0.000 1.079 34 E CA -1.100 55.372 56.400 0.120 0.000 0.840 34 E CB 1.436 31.214 29.700 0.130 0.000 1.309 34 E HN 0.256 nan 8.360 nan 0.000 0.447 35 K N 0.403 120.848 120.400 0.074 0.000 2.457 35 K HA -0.010 4.310 4.320 0.000 0.000 0.269 35 K C 0.045 176.676 176.600 0.052 0.000 0.969 35 K CA 0.505 56.825 56.287 0.056 0.000 0.921 35 K CB 0.262 32.780 32.500 0.029 0.000 0.940 35 K HN 0.466 nan 8.250 nan 0.000 0.517 36 N N -0.629 118.097 118.700 0.044 0.000 3.166 36 N HA -0.046 4.694 4.740 0.000 0.000 0.242 36 N C -1.086 174.427 175.510 0.005 0.000 1.017 36 N CA 0.436 53.497 53.050 0.019 0.000 1.113 36 N CB 0.415 38.939 38.487 0.062 0.000 1.629 36 N HN 0.534 nan 8.380 nan 0.000 0.601 37 S N 0.773 116.487 115.700 0.023 0.000 2.994 37 S HA -0.127 4.343 4.470 0.000 0.000 0.848 37 S C -0.523 174.086 174.600 0.015 0.000 0.929 37 S CA 0.190 58.400 58.200 0.017 0.000 1.388 37 S CB -0.600 62.605 63.200 0.007 0.000 1.001 37 S HN 0.331 nan 8.310 nan 0.000 0.347 38 K N 2.560 122.975 120.400 0.024 0.000 2.155 38 K HA 0.570 4.890 4.320 0.000 0.000 0.237 38 K C 1.332 177.943 176.600 0.018 0.000 1.040 38 K CA -0.156 56.147 56.287 0.027 0.000 0.912 38 K CB 0.448 32.972 32.500 0.040 0.000 1.137 38 K HN 0.768 nan 8.250 nan 0.000 0.498 39 S N -1.752 113.960 115.700 0.020 0.000 2.744 39 S HA 0.157 4.627 4.470 0.000 0.000 0.265 39 S C 1.307 175.918 174.600 0.018 0.000 1.065 39 S CA 0.185 58.394 58.200 0.014 0.000 1.191 39 S CB 0.428 63.632 63.200 0.007 0.000 1.150 39 S HN 0.971 nan 8.310 nan 0.000 0.646 40 G N 1.492 110.308 108.800 0.027 0.000 2.200 40 G HA2 -0.003 3.957 3.960 0.000 0.000 0.268 40 G HA3 -0.003 3.957 3.960 0.000 0.000 0.268 40 G C 1.346 176.261 174.900 0.024 0.000 0.986 40 G CA 0.820 45.937 45.100 0.029 0.000 0.677 40 G HN 2.000 nan 8.290 nan 0.000 0.532 41 G N -1.889 106.924 108.800 0.021 0.000 2.176 41 G HA2 -0.207 3.753 3.960 0.000 0.000 0.232 41 G HA3 -0.207 3.753 3.960 0.000 0.000 0.232 41 G C 0.316 175.221 174.900 0.009 0.000 0.986 41 G CA 0.816 45.926 45.100 0.016 0.000 0.643 41 G HN 0.990 nan 8.290 nan 0.000 0.522 42 R N 0.310 120.815 120.500 0.008 0.000 2.457 42 R HA 0.503 4.843 4.340 0.000 0.000 0.284 42 R C 0.690 176.991 176.300 0.000 0.000 1.024 42 R CA -0.426 55.678 56.100 0.005 0.000 1.025 42 R CB 0.735 31.039 30.300 0.007 0.000 1.063 42 R HN 0.353 nan 8.270 nan 0.000 0.493 43 N N 0.440 119.140 118.700 -0.001 0.000 2.290 43 N HA -0.070 4.670 4.740 0.000 0.000 0.269 43 N C 0.581 176.088 175.510 -0.005 0.000 1.295 43 N CA -0.407 52.640 53.050 -0.006 0.000 0.932 43 N CB 0.447 38.931 38.487 -0.005 0.000 1.128 43 N HN 0.618 nan 8.380 nan 0.000 0.532 44 N N 0.155 118.850 118.700 -0.008 0.000 2.383 44 N HA -0.001 4.739 4.740 0.000 0.000 0.192 44 N C -0.516 174.991 175.510 -0.005 0.000 1.141 44 N CA 0.433 53.478 53.050 -0.007 0.000 0.851 44 N CB -0.123 38.358 38.487 -0.010 0.000 0.976 44 N HN 0.368 nan 8.380 nan 0.000 0.465 45 N N -0.153 118.544 118.700 -0.004 0.000 2.187 45 N HA 0.168 4.908 4.740 0.000 0.000 0.212 45 N C 0.792 176.303 175.510 0.001 0.000 1.152 45 N CA 0.646 53.695 53.050 -0.001 0.000 0.872 45 N CB 0.686 39.173 38.487 -0.001 0.000 1.025 45 N HN 0.443 nan 8.380 nan 0.000 0.514 46 G N 1.001 109.801 108.800 0.001 0.000 2.162 46 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 46 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 46 G C 0.165 175.068 174.900 0.006 0.000 0.976 46 G CA -0.013 45.089 45.100 0.003 0.000 0.655 46 G HN 0.154 nan 8.290 nan 0.000 0.533 47 R N -0.186 120.318 120.500 0.007 0.000 2.531 47 R HA 0.526 4.866 4.340 0.000 0.000 0.273 47 R C 0.781 177.089 176.300 0.013 0.000 1.070 47 R CA -0.961 55.147 56.100 0.012 0.000 1.112 47 R CB 0.486 30.795 30.300 0.016 0.000 1.049 47 R HN 0.294 nan 8.270 nan 0.000 0.508 48 I N 1.395 121.976 120.570 0.018 0.000 2.452 48 I HA -0.042 4.128 4.170 0.000 0.000 0.287 48 I C 1.250 177.383 176.117 0.025 0.000 1.079 48 I CA 0.594 61.903 61.300 0.016 0.000 1.387 48 I CB 0.877 38.884 38.000 0.011 0.000 1.404 48 I HN 0.554 nan 8.210 nan 0.000 0.522 49 T N 3.003 117.565 114.554 0.013 0.000 3.042 49 T HA 0.073 4.423 4.350 0.000 0.000 0.245 49 T C 0.587 175.287 174.700 0.002 0.000 1.029 49 T CA 0.650 62.753 62.100 0.005 0.000 1.120 49 T CB 0.340 69.201 68.868 -0.012 0.000 0.917 49 T HN 0.517 nan 8.240 nan 0.000 0.467 50 T N 2.684 117.240 114.554 0.004 0.000 2.815 50 T HA 0.488 4.838 4.350 0.000 0.000 0.289 50 T C -0.108 174.583 174.700 -0.015 0.000 1.000 50 T CA -0.618 61.487 62.100 0.008 0.000 0.958 50 T CB 2.001 70.878 68.868 0.015 0.000 0.944 50 T HN 0.079 nan 8.240 nan 0.000 0.442 51 R N 1.068 121.521 120.500 -0.077 0.000 2.905 51 R HA 0.195 4.535 4.340 0.000 0.000 0.273 51 R C 0.638 176.794 176.300 -0.241 0.000 1.033 51 R CA 0.459 56.366 56.100 -0.321 0.000 1.182 51 R CB 0.010 29.864 30.300 -0.743 0.000 1.097 51 R HN 0.936 nan 8.270 nan 0.000 0.504 52 H N -2.322 116.779 119.070 0.051 0.000 3.641 52 H HA -0.197 4.359 4.556 0.000 0.000 0.193 52 H C -0.540 174.811 175.328 0.039 0.000 1.013 52 H CA 0.631 56.703 56.048 0.040 0.000 1.212 52 H CB -1.385 28.401 29.762 0.041 0.000 1.089 52 H HN 0.341 nan 8.280 nan 0.000 0.339 53 I N 1.065 121.700 120.570 0.110 0.000 2.359 53 I HA 0.553 4.723 4.170 0.000 0.000 0.294 53 I C 0.839 176.997 176.117 0.068 0.000 0.987 53 I CA 0.678 62.031 61.300 0.088 0.000 1.225 53 I CB 1.793 39.833 38.000 0.066 0.000 1.366 53 I HN 0.387 nan 8.210 nan 0.000 0.466 54 G N 3.162 112.005 108.800 0.072 0.000 2.368 54 G HA2 0.484 4.444 3.960 0.000 0.000 0.303 54 G HA3 0.484 4.444 3.960 0.000 0.000 0.303 54 G C -0.517 174.425 174.900 0.070 0.000 1.590 54 G CA -0.130 45.007 45.100 0.062 0.000 0.938 54 G HN 1.107 nan 8.290 nan 0.000 0.675 55 G N -0.551 108.288 108.800 0.064 0.000 2.697 55 G HA2 0.464 4.424 3.960 0.000 0.000 0.240 55 G HA3 0.464 4.424 3.960 0.000 0.000 0.240 55 G C 1.469 176.431 174.900 0.102 0.000 1.346 55 G CA 1.414 46.557 45.100 0.073 0.000 0.887 55 G HN 3.170 nan 8.290 nan 0.000 0.569 56 G N -2.226 106.655 108.800 0.135 0.000 2.733 56 G HA2 0.270 4.230 3.960 0.000 0.000 0.686 56 G HA3 0.270 4.230 3.960 0.000 0.000 0.686 56 G C 0.083 175.084 174.900 0.168 0.000 1.373 56 G CA 0.747 45.967 45.100 0.199 0.000 0.838 56 G HN 1.988 nan 8.290 nan 0.000 0.588 57 H N 0.877 120.011 119.070 0.107 0.000 2.889 57 H HA 0.087 4.643 4.556 -0.000 0.000 0.383 57 H C 1.795 177.151 175.328 0.048 0.000 1.433 57 H CA 1.195 57.271 56.048 0.046 0.000 1.461 57 H CB 0.926 30.683 29.762 -0.008 0.000 1.475 57 H HN 0.682 nan 8.280 nan 0.000 0.611 58 K N 0.197 120.784 120.400 0.311 0.000 2.005 58 K HA -0.048 4.272 4.320 0.000 0.000 0.206 58 K C -0.350 176.354 176.600 0.174 0.000 1.044 58 K CA 1.129 57.517 56.287 0.168 0.000 0.942 58 K CB 0.090 32.648 32.500 0.096 0.000 0.727 58 K HN 0.746 nan 8.250 nan 0.000 0.439 59 Q N -0.462 119.460 119.800 0.203 0.000 2.867 59 Q HA -0.142 4.198 4.340 0.000 0.000 0.141 59 Q C -1.376 174.696 176.000 0.121 0.000 1.519 59 Q CA 0.424 56.312 55.803 0.141 0.000 0.471 59 Q CB -1.555 27.266 28.738 0.138 0.000 0.652 59 Q HN 0.488 nan 8.270 nan 0.000 0.319 60 A N 3.154 126.040 122.820 0.110 0.000 2.306 60 A HA 0.693 5.013 4.320 0.000 0.000 0.330 60 A C -1.307 176.364 177.584 0.146 0.000 1.146 60 A CA -0.486 51.622 52.037 0.118 0.000 0.827 60 A CB 0.898 19.951 19.000 0.087 0.000 1.178 60 A HN 0.575 nan 8.150 nan 0.000 0.490 61 Y N 2.354 122.667 120.300 0.021 0.000 2.350 61 Y HA 0.400 4.950 4.550 0.000 0.000 0.340 61 Y C 0.338 176.236 175.900 -0.003 0.000 1.006 61 Y CA -0.733 57.374 58.100 0.011 0.000 1.166 61 Y CB 0.599 39.074 38.460 0.025 0.000 1.168 61 Y HN 0.589 nan 8.280 nan 0.000 0.502 62 R N 6.901 127.092 120.500 -0.516 0.000 2.357 62 R HA 0.179 4.519 4.340 0.000 0.000 0.296 62 R C 0.900 176.741 176.300 -0.765 0.000 1.052 62 R CA -0.317 55.457 56.100 -0.542 0.000 0.988 62 R CB 0.845 30.688 30.300 -0.761 0.000 1.025 62 R HN 0.870 nan 8.270 nan 0.000 0.469 63 I N 0.915 121.316 120.570 -0.282 0.000 2.202 63 I HA -0.166 4.004 4.170 0.000 0.000 0.242 63 I C 0.391 176.465 176.117 -0.070 0.000 1.091 63 I CA 0.838 62.079 61.300 -0.097 0.000 1.368 63 I CB -0.115 37.960 38.000 0.125 0.000 1.058 63 I HN 0.281 nan 8.210 nan 0.000 0.410 64 V N 2.626 122.512 119.914 -0.046 0.000 3.497 64 V HA -0.197 3.923 4.120 0.000 0.000 0.484 64 V C -0.007 175.955 176.094 -0.220 0.000 0.682 64 V CA 0.085 62.270 62.300 -0.193 0.000 2.014 64 V CB -1.185 30.359 31.823 -0.466 0.000 2.451 64 V HN 0.572 nan 8.190 nan 0.000 0.502 65 D N 4.842 125.157 120.400 -0.141 0.000 2.346 65 D HA 0.311 4.951 4.640 0.000 0.000 0.260 65 D C 0.425 176.610 176.300 -0.191 0.000 1.252 65 D CA 0.165 54.122 54.000 -0.071 0.000 0.895 65 D CB 0.422 41.223 40.800 0.001 0.000 1.097 65 D HN 0.350 nan 8.370 nan 0.000 0.489 66 F N 2.363 122.352 119.950 0.065 0.000 2.500 66 F HA 0.171 4.699 4.527 0.000 0.000 0.285 66 F C 2.290 178.121 175.800 0.052 0.000 1.088 66 F CA -0.030 58.004 58.000 0.057 0.000 1.432 66 F CB 0.195 39.225 39.000 0.050 0.000 1.131 66 F HN 0.267 nan 8.300 nan 0.000 0.582 67 K N 0.145 120.678 120.400 0.221 0.000 2.026 67 K HA -0.071 4.249 4.320 0.000 0.000 0.208 67 K C 0.020 176.679 176.600 0.099 0.000 1.048 67 K CA 0.886 57.254 56.287 0.136 0.000 0.929 67 K CB -0.012 32.546 32.500 0.097 0.000 0.713 67 K HN -0.079 nan 8.250 nan 0.000 0.439 68 R N 1.432 121.982 120.500 0.083 0.000 2.779 68 R HA -0.100 4.240 4.340 0.000 0.000 0.301 68 R C -0.710 175.624 176.300 0.057 0.000 0.963 68 R CA 0.200 56.343 56.100 0.072 0.000 0.683 68 R CB -1.900 28.448 30.300 0.080 0.000 1.794 68 R HN 0.426 nan 8.270 nan 0.000 0.458 69 N N 1.959 120.677 118.700 0.030 0.000 1.785 69 N HA 0.198 4.938 4.740 0.000 0.000 0.207 69 N C -0.079 175.436 175.510 0.010 0.000 1.228 69 N CA -0.428 52.630 53.050 0.013 0.000 0.988 69 N CB -0.039 38.444 38.487 -0.008 0.000 1.281 69 N HN 0.161 nan 8.380 nan 0.000 0.374 70 K N 1.501 121.869 120.400 -0.053 0.000 3.490 70 K HA -0.159 4.161 4.320 0.000 0.000 0.273 70 K C -1.249 175.389 176.600 0.064 0.000 0.916 70 K CA 0.591 56.843 56.287 -0.057 0.000 0.718 70 K CB -1.690 30.663 32.500 -0.244 0.000 1.477 70 K HN 0.479 nan 8.250 nan 0.000 0.452 71 D N 0.212 120.634 120.400 0.036 0.000 2.390 71 D HA 0.292 4.932 4.640 0.000 0.000 0.249 71 D C 1.485 177.813 176.300 0.047 0.000 1.144 71 D CA 1.549 55.575 54.000 0.044 0.000 0.880 71 D CB 0.735 41.550 40.800 0.025 0.000 1.182 71 D HN 0.458 nan 8.370 nan 0.000 0.451 72 G N 2.105 110.935 108.800 0.050 0.000 2.363 72 G HA2 -0.277 3.683 3.960 0.000 0.000 0.238 72 G HA3 -0.277 3.683 3.960 0.000 0.000 0.238 72 G C 0.444 175.374 174.900 0.051 0.000 1.062 72 G CA -0.117 45.006 45.100 0.038 0.000 0.629 72 G HN 0.537 nan 8.290 nan 0.000 0.514 73 I N 3.294 123.921 120.570 0.095 0.000 2.416 73 I HA 0.364 4.534 4.170 0.000 0.000 0.288 73 I C -1.970 174.217 176.117 0.118 0.000 1.051 73 I CA -2.006 59.373 61.300 0.131 0.000 1.375 73 I CB 1.236 39.360 38.000 0.206 0.000 1.407 73 I HN -0.020 nan 8.210 nan 0.000 0.516 74 P HA 0.522 nan 4.420 nan 0.000 0.281 74 P C -1.062 176.053 177.300 -0.307 0.000 1.264 74 P CA -0.452 62.573 63.100 -0.126 0.000 0.824 74 P CB 1.429 33.078 31.700 -0.087 0.000 1.092 75 A N 0.463 123.009 122.820 -0.456 0.000 2.566 75 A HA 0.608 4.928 4.320 0.000 0.000 0.292 75 A C -0.171 177.221 177.584 -0.319 0.000 1.112 75 A CA -0.380 51.327 52.037 -0.549 0.000 0.707 75 A CB 1.251 19.588 19.000 -1.104 0.000 1.302 75 A HN 0.414 nan 8.150 nan 0.000 0.409 76 V N -0.600 119.165 119.914 -0.249 0.000 3.166 76 V HA 0.473 4.593 4.120 0.000 0.000 0.332 76 V C 0.494 176.502 176.094 -0.143 0.000 1.434 76 V CA 0.513 62.714 62.300 -0.166 0.000 1.121 76 V CB -0.371 31.377 31.823 -0.126 0.000 1.062 76 V HN 2.511 nan 8.190 nan 0.000 0.489 77 V N 0.434 120.251 119.914 -0.163 0.000 5.702 77 V HA -0.275 3.845 4.120 0.000 0.000 0.268 77 V C 1.189 177.214 176.094 -0.115 0.000 0.689 77 V CA 1.752 63.975 62.300 -0.129 0.000 0.965 77 V CB -1.666 30.102 31.823 -0.091 0.000 1.107 77 V HN 0.850 nan 8.190 nan 0.000 0.434 78 E N 4.681 124.794 120.200 -0.145 0.000 2.085 78 E HA -0.106 4.244 4.350 0.000 0.000 0.194 78 E C 1.037 177.575 176.600 -0.105 0.000 0.994 78 E CA 1.833 58.151 56.400 -0.136 0.000 0.801 78 E CB 0.094 29.679 29.700 -0.192 0.000 0.743 78 E HN 1.052 nan 8.360 nan 0.000 0.453 79 R N -0.801 119.638 120.500 -0.102 0.000 2.716 79 R HA 0.509 4.849 4.340 0.000 0.000 0.271 79 R C -1.385 174.913 176.300 -0.004 0.000 1.028 79 R CA -0.763 55.306 56.100 -0.051 0.000 0.883 79 R CB 0.853 31.100 30.300 -0.088 0.000 1.250 79 R HN -0.145 nan 8.270 nan 0.000 0.465 80 L N 1.419 122.668 121.223 0.043 0.000 2.295 80 L HA 0.493 4.833 4.340 0.000 0.000 0.285 80 L C -0.182 176.764 176.870 0.127 0.000 1.035 80 L CA -0.468 54.415 54.840 0.072 0.000 0.806 80 L CB 1.670 43.765 42.059 0.059 0.000 1.214 80 L HN 0.654 nan 8.230 nan 0.000 0.426 81 E N 1.428 121.711 120.200 0.139 0.000 2.299 81 E HA 0.314 4.664 4.350 0.000 0.000 0.260 81 E C -1.660 175.025 176.600 0.141 0.000 0.944 81 E CA -0.856 55.652 56.400 0.181 0.000 0.815 81 E CB 2.644 32.475 29.700 0.218 0.000 1.252 81 E HN 0.339 nan 8.360 nan 0.000 0.418 82 Y N 1.212 121.522 120.300 0.016 0.000 2.323 82 Y HA 0.287 4.837 4.550 0.001 0.000 0.331 82 Y C -0.987 174.872 175.900 -0.068 0.000 1.092 82 Y CA -0.554 57.529 58.100 -0.029 0.000 1.150 82 Y CB 1.163 39.607 38.460 -0.026 0.000 1.200 82 Y HN 0.335 nan 8.280 nan 0.000 0.472 83 D N 7.475 127.677 120.400 -0.329 0.000 2.481 83 D HA 0.368 5.008 4.640 0.000 0.000 0.246 83 D C -2.303 173.789 176.300 -0.347 0.000 1.109 83 D CA -2.595 51.261 54.000 -0.239 0.000 0.845 83 D CB 2.359 42.997 40.800 -0.270 0.000 1.160 83 D HN 0.314 nan 8.370 nan 0.000 0.534 84 P HA 0.009 nan 4.420 nan 0.000 0.230 84 P C -0.029 177.277 177.300 0.009 0.000 1.158 84 P CA 0.609 63.764 63.100 0.092 0.000 0.769 84 P CB 0.280 32.093 31.700 0.188 0.000 0.807 85 N N -0.153 118.535 118.700 -0.019 0.000 2.314 85 N HA 0.050 4.790 4.740 0.000 0.000 0.200 85 N C 0.359 175.869 175.510 0.000 0.000 1.135 85 N CA 0.016 53.089 53.050 0.039 0.000 0.835 85 N CB -0.081 38.478 38.487 0.121 0.000 0.989 85 N HN 0.278 nan 8.380 nan 0.000 0.478 86 R N -2.576 117.869 120.500 -0.091 0.000 2.753 86 R HA 0.262 4.602 4.340 0.000 0.000 0.272 86 R C -0.250 175.913 176.300 -0.229 0.000 1.034 86 R CA -0.554 55.480 56.100 -0.110 0.000 0.869 86 R CB 0.195 30.449 30.300 -0.077 0.000 1.264 86 R HN -0.019 nan 8.270 nan 0.000 0.481 87 S N 0.112 115.665 115.700 -0.245 0.000 2.436 87 S HA 0.111 4.581 4.470 0.000 0.000 0.228 87 S C 1.193 175.544 174.600 -0.415 0.000 1.014 87 S CA 0.298 58.202 58.200 -0.494 0.000 0.950 87 S CB -0.085 62.727 63.200 -0.647 0.000 0.784 87 S HN 0.775 nan 8.310 nan 0.000 0.504 88 A N 1.926 124.591 122.820 -0.257 0.000 2.386 88 A HA 0.465 4.785 4.320 0.000 0.000 0.246 88 A C 0.353 177.805 177.584 -0.219 0.000 1.089 88 A CA -0.372 51.547 52.037 -0.198 0.000 0.790 88 A CB -0.121 18.797 19.000 -0.136 0.000 1.042 88 A HN 0.594 nan 8.150 nan 0.000 0.497 89 N N -1.491 117.116 118.700 -0.155 0.000 2.604 89 N HA 0.661 5.401 4.740 0.000 0.000 0.297 89 N C -1.337 174.116 175.510 -0.094 0.000 1.266 89 N CA -0.580 52.391 53.050 -0.132 0.000 0.961 89 N CB 0.821 39.268 38.487 -0.066 0.000 1.166 89 N HN 0.463 nan 8.380 nan 0.000 0.601 90 I N 0.377 120.918 120.570 -0.048 0.000 2.619 90 I HA 0.471 4.642 4.170 0.000 0.000 0.292 90 I C -1.180 174.984 176.117 0.080 0.000 1.100 90 I CA -0.769 60.521 61.300 -0.016 0.000 1.043 90 I CB 1.578 39.512 38.000 -0.110 0.000 1.239 90 I HN 0.569 nan 8.210 nan 0.000 0.420 91 A N 6.415 129.297 122.820 0.102 0.000 2.271 91 A HA 0.668 4.988 4.320 0.000 0.000 0.317 91 A C -1.050 176.579 177.584 0.075 0.000 1.245 91 A CA -0.513 51.568 52.037 0.073 0.000 0.857 91 A CB 0.599 19.608 19.000 0.016 0.000 1.175 91 A HN 0.591 nan 8.150 nan 0.000 0.512 92 L N 3.702 124.907 121.223 -0.031 0.000 2.331 92 L HA 0.396 4.736 4.340 0.000 0.000 0.278 92 L C 0.678 177.401 176.870 -0.244 0.000 1.106 92 L CA 0.583 55.245 54.840 -0.296 0.000 0.824 92 L CB 1.432 43.286 42.059 -0.342 0.000 1.142 92 L HN 0.487 nan 8.230 nan 0.000 0.443 93 V N 5.008 124.757 119.914 -0.275 0.000 2.948 93 V HA 0.305 4.425 4.120 0.000 0.000 0.234 93 V C -0.159 175.803 176.094 -0.221 0.000 1.205 93 V CA 0.170 62.347 62.300 -0.205 0.000 1.234 93 V CB 0.353 32.086 31.823 -0.151 0.000 1.020 93 V HN 0.807 nan 8.190 nan 0.000 0.491 94 L N 0.673 121.792 121.223 -0.172 0.000 2.794 94 L HA -0.194 4.146 4.340 0.000 0.000 0.613 94 L C -1.378 175.422 176.870 -0.116 0.000 1.002 94 L CA 0.440 55.206 54.840 -0.122 0.000 1.323 94 L CB -1.127 40.833 42.059 -0.164 0.000 1.787 94 L HN 0.332 nan 8.230 nan 0.000 0.859 95 Y N 4.945 125.185 120.300 -0.100 0.000 2.316 95 Y HA 0.371 4.921 4.550 -0.000 0.000 0.324 95 Y C 1.639 177.504 175.900 -0.058 0.000 1.267 95 Y CA -0.341 57.718 58.100 -0.069 0.000 1.311 95 Y CB 0.696 39.122 38.460 -0.056 0.000 1.267 95 Y HN 0.469 nan 8.280 nan 0.000 0.516 96 K N 0.786 121.233 120.400 0.078 0.000 2.209 96 K HA -0.128 4.192 4.320 0.000 0.000 0.204 96 K C 0.780 177.405 176.600 0.041 0.000 1.048 96 K CA 1.342 57.647 56.287 0.030 0.000 0.940 96 K CB -0.391 32.117 32.500 0.013 0.000 0.729 96 K HN 0.792 nan 8.250 nan 0.000 0.451 97 D N -0.788 119.653 120.400 0.069 0.000 2.336 97 D HA 0.024 4.664 4.640 0.000 0.000 0.229 97 D C 0.956 177.274 176.300 0.030 0.000 1.061 97 D CA 0.684 54.707 54.000 0.039 0.000 0.875 97 D CB -0.217 40.601 40.800 0.031 0.000 0.904 97 D HN 0.203 nan 8.370 nan 0.000 0.525 98 G N 0.317 109.140 108.800 0.037 0.000 2.132 98 G HA2 -0.298 3.662 3.960 0.000 0.000 0.234 98 G HA3 -0.298 3.662 3.960 0.000 0.000 0.234 98 G C -0.142 174.772 174.900 0.022 0.000 0.989 98 G CA 0.121 45.233 45.100 0.020 0.000 0.676 98 G HN 0.563 nan 8.290 nan 0.000 0.522 99 E N 0.519 120.745 120.200 0.043 0.000 2.197 99 E HA 0.519 4.869 4.350 0.000 0.000 0.281 99 E C 0.327 176.955 176.600 0.047 0.000 0.995 99 E CA -0.918 55.491 56.400 0.016 0.000 0.808 99 E CB 0.571 30.233 29.700 -0.063 0.000 1.093 99 E HN 0.236 nan 8.360 nan 0.000 0.394 100 R N 3.574 124.067 120.500 -0.013 0.000 2.540 100 R HA 0.534 4.874 4.340 0.000 0.000 0.287 100 R C -0.017 176.247 176.300 -0.060 0.000 0.980 100 R CA -0.534 55.503 56.100 -0.106 0.000 0.966 100 R CB 1.611 31.668 30.300 -0.407 0.000 1.106 100 R HN 0.600 nan 8.270 nan 0.000 0.480 101 R N 0.874 121.331 120.500 -0.071 0.000 2.817 101 R HA 0.387 4.727 4.340 0.000 0.000 0.268 101 R C -1.231 174.964 176.300 -0.174 0.000 1.027 101 R CA -0.897 55.172 56.100 -0.051 0.000 0.928 101 R CB 1.515 31.854 30.300 0.065 0.000 1.228 101 R HN 0.391 nan 8.270 nan 0.000 0.469 102 Y N 0.476 120.765 120.300 -0.019 0.000 2.360 102 Y HA 0.444 4.994 4.550 -0.000 0.000 0.337 102 Y C -0.074 175.758 175.900 -0.114 0.000 1.039 102 Y CA -0.514 57.542 58.100 -0.072 0.000 1.109 102 Y CB 1.174 39.576 38.460 -0.098 0.000 1.201 102 Y HN 0.299 nan 8.280 nan 0.000 0.458 103 I N 2.321 122.936 120.570 0.075 0.000 2.797 103 I HA 0.250 4.420 4.170 0.000 0.000 0.307 103 I C 0.337 176.423 176.117 -0.052 0.000 1.033 103 I CA -0.645 60.643 61.300 -0.021 0.000 1.071 103 I CB 1.446 39.449 38.000 0.005 0.000 1.255 103 I HN 0.517 nan 8.210 nan 0.000 0.445 104 L N 3.722 124.882 121.223 -0.104 0.000 1.877 104 L HA 0.282 4.622 4.340 0.000 0.000 0.239 104 L C 0.163 177.023 176.870 -0.016 0.000 1.081 104 L CA 1.719 56.504 54.840 -0.091 0.000 0.878 104 L CB -0.479 41.538 42.059 -0.070 0.000 0.909 104 L HN 0.804 nan 8.230 nan 0.000 0.434 105 A N -1.407 121.440 122.820 0.045 0.000 1.246 105 A HA 0.371 4.691 4.320 0.000 0.000 0.216 105 A C -2.634 175.033 177.584 0.137 0.000 1.117 105 A CA -0.879 51.202 52.037 0.073 0.000 0.895 105 A CB -0.962 18.046 19.000 0.014 0.000 0.766 105 A HN 0.209 nan 8.150 nan 0.000 0.413 106 P HA 0.151 nan 4.420 nan 0.000 0.273 106 P C 0.843 178.254 177.300 0.185 0.000 1.250 106 P CA -0.196 63.157 63.100 0.422 0.000 0.793 106 P CB 0.908 32.701 31.700 0.154 0.000 1.011 107 K N 0.598 121.104 120.400 0.176 0.000 2.147 107 K HA -0.110 4.210 4.320 0.000 0.000 0.205 107 K C 2.025 178.660 176.600 0.058 0.000 1.049 107 K CA 1.957 58.304 56.287 0.099 0.000 0.936 107 K CB -0.950 31.606 32.500 0.094 0.000 0.722 107 K HN 0.617 nan 8.250 nan 0.000 0.446 108 G N 2.140 110.966 108.800 0.044 0.000 2.396 108 G HA2 -0.114 3.846 3.960 0.000 0.000 0.214 108 G HA3 -0.114 3.846 3.960 0.000 0.000 0.214 108 G C 1.171 176.082 174.900 0.018 0.000 1.166 108 G CA 0.852 45.964 45.100 0.019 0.000 0.793 108 G HN 0.376 nan 8.290 nan 0.000 0.533 109 L N -1.571 119.667 121.223 0.024 0.000 4.204 109 L HA -0.385 3.955 4.340 0.000 0.000 0.053 109 L C 0.486 177.356 176.870 0.000 0.000 3.732 109 L CA 2.477 57.328 54.840 0.018 0.000 1.248 109 L CB -2.253 39.824 42.059 0.029 0.000 3.176 109 L HN 0.502 nan 8.230 nan 0.000 0.823 110 K N 1.389 121.792 120.400 0.004 0.000 6.958 110 K HA -0.043 4.277 4.320 0.000 0.000 0.740 110 K C 0.119 176.710 176.600 -0.015 0.000 2.386 110 K CA 0.724 57.009 56.287 -0.003 0.000 1.731 110 K CB -0.459 32.038 32.500 -0.005 0.000 1.907 110 K HN 1.300 nan 8.250 nan 0.000 0.304 111 A N 3.595 126.407 122.820 -0.013 0.000 2.511 111 A HA 0.485 4.805 4.320 0.000 0.000 0.242 111 A C 1.476 179.041 177.584 -0.031 0.000 1.069 111 A CA 1.280 53.301 52.037 -0.027 0.000 0.763 111 A CB 0.370 19.358 19.000 -0.020 0.000 1.001 111 A HN 1.567 nan 8.150 nan 0.000 0.498 112 G N 2.041 110.814 108.800 -0.045 0.000 2.604 112 G HA2 -0.187 3.773 3.960 0.000 0.000 0.205 112 G HA3 -0.187 3.773 3.960 0.000 0.000 0.205 112 G C 0.076 174.944 174.900 -0.054 0.000 1.186 112 G CA 0.186 45.259 45.100 -0.045 0.000 0.753 112 G HN 0.854 nan 8.290 nan 0.000 0.526 113 D N 1.604 121.974 120.400 -0.050 0.000 2.515 113 D HA 0.426 5.066 4.640 0.000 0.000 0.230 113 D C 0.629 176.883 176.300 -0.076 0.000 1.181 113 D CA 0.868 54.834 54.000 -0.055 0.000 0.875 113 D CB 0.417 41.188 40.800 -0.049 0.000 1.213 113 D HN 0.545 nan 8.370 nan 0.000 0.478 114 Q N 0.145 119.899 119.800 -0.077 0.000 2.266 114 Q HA 0.660 5.000 4.340 0.000 0.000 0.261 114 Q C -1.186 174.752 176.000 -0.104 0.000 0.985 114 Q CA -0.641 55.104 55.803 -0.097 0.000 0.873 114 Q CB 1.548 30.237 28.738 -0.082 0.000 1.306 114 Q HN 0.307 nan 8.270 nan 0.000 0.447 115 I N 1.363 121.849 120.570 -0.139 0.000 2.769 115 I HA 0.452 4.622 4.170 0.000 0.000 0.298 115 I C -1.277 174.758 176.117 -0.138 0.000 1.128 115 I CA -0.289 60.931 61.300 -0.133 0.000 1.031 115 I CB 2.294 40.203 38.000 -0.151 0.000 1.235 115 I HN 0.660 nan 8.210 nan 0.000 0.423 116 Q N 2.435 122.185 119.800 -0.082 0.000 2.472 116 Q HA 0.751 5.091 4.340 0.000 0.000 0.281 116 Q C -1.853 174.146 176.000 -0.003 0.000 0.997 116 Q CA -0.631 55.147 55.803 -0.043 0.000 0.828 116 Q CB 2.373 31.090 28.738 -0.034 0.000 1.443 116 Q HN 0.739 nan 8.270 nan 0.000 0.390 117 S N 0.108 115.831 115.700 0.038 0.000 2.549 117 S HA 1.013 5.483 4.470 0.000 0.000 0.280 117 S C -0.369 174.255 174.600 0.040 0.000 1.109 117 S CA -0.152 58.073 58.200 0.041 0.000 0.905 117 S CB 2.072 65.312 63.200 0.066 0.000 1.081 117 S HN 1.083 nan 8.310 nan 0.000 0.477 118 G N 0.254 109.070 108.800 0.027 0.000 2.321 118 G HA2 0.308 4.268 3.960 0.000 0.000 0.339 118 G HA3 0.308 4.268 3.960 0.000 0.000 0.339 118 G C 0.203 175.110 174.900 0.013 0.000 1.518 118 G CA -0.207 44.906 45.100 0.021 0.000 0.994 118 G HN 1.718 nan 8.290 nan 0.000 0.668 119 V N -0.875 119.045 119.914 0.010 0.000 2.370 119 V HA -0.194 3.926 4.120 0.000 0.000 0.252 119 V C 2.411 178.507 176.094 0.003 0.000 1.068 119 V CA 2.819 65.122 62.300 0.006 0.000 1.061 119 V CB -1.141 30.684 31.823 0.004 0.000 0.656 119 V HN 0.894 nan 8.190 nan 0.000 0.455 120 D N 2.682 123.084 120.400 0.004 0.000 2.087 120 D HA -0.051 4.589 4.640 0.000 0.000 0.218 120 D C 1.169 177.468 176.300 -0.002 0.000 0.982 120 D CA 0.966 54.967 54.000 0.001 0.000 0.900 120 D CB -0.888 39.913 40.800 0.002 0.000 1.072 120 D HN 1.139 nan 8.370 nan 0.000 0.459 121 A N 0.919 123.738 122.820 -0.002 0.000 1.510 121 A HA 0.106 4.426 4.320 0.000 0.000 0.308 121 A C 0.471 178.048 177.584 -0.012 0.000 1.141 121 A CA 0.411 52.444 52.037 -0.007 0.000 1.400 121 A CB -1.080 17.917 19.000 -0.004 0.000 0.751 121 A HN 0.928 nan 8.150 nan 0.000 0.167 122 A N 3.648 126.457 122.820 -0.017 0.000 2.492 122 A HA 0.462 4.782 4.320 0.000 0.000 0.254 122 A C 0.865 178.435 177.584 -0.023 0.000 1.091 122 A CA 0.315 52.340 52.037 -0.019 0.000 0.768 122 A CB -0.030 18.957 19.000 -0.022 0.000 1.028 122 A HN 2.145 nan 8.150 nan 0.000 0.498 123 I N 2.225 122.782 120.570 -0.021 0.000 2.573 123 I HA 0.273 4.443 4.170 0.000 0.000 0.295 123 I C -0.059 176.039 176.117 -0.032 0.000 1.141 123 I CA 0.404 61.688 61.300 -0.026 0.000 1.364 123 I CB -0.282 37.706 38.000 -0.020 0.000 1.447 123 I HN 0.622 nan 8.210 nan 0.000 0.571 124 K N 9.266 129.641 120.400 -0.042 0.000 2.468 124 K HA 0.575 4.895 4.320 0.000 0.000 0.252 124 K C -2.834 173.726 176.600 -0.066 0.000 0.932 124 K CA -1.970 54.289 56.287 -0.047 0.000 0.794 124 K CB 2.353 34.826 32.500 -0.045 0.000 1.241 124 K HN 0.280 nan 8.250 nan 0.000 0.428 125 P HA 0.015 nan 4.420 nan 0.000 0.257 125 P C 0.333 177.565 177.300 -0.114 0.000 1.189 125 P CA 1.066 64.109 63.100 -0.097 0.000 0.780 125 P CB 0.349 32.010 31.700 -0.065 0.000 0.772 126 G N 2.642 111.337 108.800 -0.175 0.000 2.260 126 G HA2 -0.151 3.809 3.960 0.000 0.000 0.179 126 G HA3 -0.151 3.809 3.960 0.000 0.000 0.179 126 G C 0.032 174.861 174.900 -0.117 0.000 1.002 126 G CA -0.539 44.468 45.100 -0.156 0.000 0.677 126 G HN 0.510 nan 8.290 nan 0.000 0.486 127 N N 0.947 119.587 118.700 -0.100 0.000 2.487 127 N HA 0.604 5.344 4.740 0.000 0.000 0.292 127 N C -0.452 175.033 175.510 -0.043 0.000 1.108 127 N CA 0.146 53.160 53.050 -0.060 0.000 0.956 127 N CB 1.490 39.949 38.487 -0.048 0.000 1.176 127 N HN 0.094 nan 8.380 nan 0.000 0.484 128 T N 1.543 116.090 114.554 -0.011 0.000 2.902 128 T HA 0.655 5.005 4.350 0.000 0.000 0.283 128 T C -0.102 174.605 174.700 0.012 0.000 1.009 128 T CA -0.353 61.754 62.100 0.011 0.000 1.051 128 T CB 0.745 69.634 68.868 0.035 0.000 0.999 128 T HN 0.214 nan 8.240 nan 0.000 0.474 129 L N 3.478 124.711 121.223 0.016 0.000 2.641 129 L HA 0.322 4.662 4.340 0.000 0.000 0.261 129 L C -2.686 174.194 176.870 0.017 0.000 0.926 129 L CA -2.119 52.729 54.840 0.013 0.000 0.917 129 L CB 2.867 44.928 42.059 0.004 0.000 1.361 129 L HN 0.402 nan 8.230 nan 0.000 0.417 130 P HA 0.092 nan 4.420 nan 0.000 0.260 130 P C 0.683 177.990 177.300 0.012 0.000 1.172 130 P CA 0.409 63.517 63.100 0.012 0.000 0.760 130 P CB 0.513 32.216 31.700 0.005 0.000 0.773 131 M N 2.316 121.926 119.600 0.017 0.000 2.358 131 M HA -0.203 4.277 4.480 0.000 0.000 0.264 131 M C 2.035 178.344 176.300 0.015 0.000 1.064 131 M CA 1.278 56.591 55.300 0.021 0.000 1.093 131 M CB -0.331 32.288 32.600 0.031 0.000 1.401 131 M HN 0.250 nan 8.290 nan 0.000 0.440 132 R N 1.936 122.440 120.500 0.007 0.000 2.140 132 R HA -0.169 4.171 4.340 0.000 0.000 0.250 132 R C 0.293 176.595 176.300 0.004 0.000 1.150 132 R CA 1.682 57.783 56.100 0.002 0.000 0.966 132 R CB -0.810 29.486 30.300 -0.007 0.000 0.869 132 R HN 0.370 nan 8.270 nan 0.000 0.445 133 N N 0.226 118.928 118.700 0.004 0.000 2.558 133 N HA 0.194 4.934 4.740 0.000 0.000 0.281 133 N C -0.813 174.700 175.510 0.004 0.000 1.219 133 N CA 0.086 53.138 53.050 0.003 0.000 0.942 133 N CB 0.406 38.894 38.487 0.001 0.000 1.241 133 N HN 0.236 nan 8.380 nan 0.000 0.511 134 I N 0.664 121.239 120.570 0.007 0.000 2.468 134 I HA 0.289 4.460 4.170 0.000 0.000 0.285 134 I C -2.366 173.756 176.117 0.009 0.000 1.039 134 I CA -2.207 59.098 61.300 0.007 0.000 1.074 134 I CB 2.299 40.306 38.000 0.012 0.000 1.228 134 I HN -0.294 nan 8.210 nan 0.000 0.436 135 P HA -0.101 nan 4.420 nan 0.000 0.260 135 P C -0.200 177.106 177.300 0.009 0.000 1.147 135 P CA 0.097 63.199 63.100 0.004 0.000 0.758 135 P CB 0.186 31.885 31.700 -0.001 0.000 0.744 136 V N 4.010 123.931 119.914 0.012 0.000 2.377 136 V HA 0.336 4.456 4.120 0.000 0.000 0.254 136 V C 1.540 177.642 176.094 0.013 0.000 1.060 136 V CA 1.764 64.074 62.300 0.017 0.000 1.068 136 V CB -0.370 31.465 31.823 0.019 0.000 1.113 136 V HN 1.024 nan 8.190 nan 0.000 0.484 137 G N 3.006 111.814 108.800 0.013 0.000 3.254 137 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 137 G HA3 -0.127 3.833 3.960 0.000 0.000 0.219 137 G C 0.337 175.237 174.900 -0.001 0.000 0.964 137 G CA 0.097 45.201 45.100 0.007 0.000 0.823 137 G HN 0.601 nan 8.290 nan 0.000 0.579 138 S N 0.310 116.011 115.700 0.002 0.000 2.598 138 S HA 0.437 4.907 4.470 0.000 0.000 0.256 138 S C 1.713 176.317 174.600 0.006 0.000 1.350 138 S CA 0.921 59.119 58.200 -0.003 0.000 0.984 138 S CB 1.206 64.407 63.200 0.002 0.000 0.930 138 S HN 0.917 nan 8.310 nan 0.000 0.577 139 T N -3.261 111.296 114.554 0.005 0.000 3.019 139 T HA 0.302 4.652 4.350 0.000 0.000 0.247 139 T C 0.215 174.978 174.700 0.106 0.000 0.992 139 T CA 0.199 62.316 62.100 0.027 0.000 1.036 139 T CB -0.566 68.266 68.868 -0.061 0.000 1.063 139 T HN 0.622 nan 8.240 nan 0.000 0.476 140 V N 2.989 122.953 119.914 0.083 0.000 3.619 140 V HA -0.209 3.911 4.120 0.000 0.000 0.515 140 V C 0.823 177.055 176.094 0.230 0.000 0.682 140 V CA 0.313 62.680 62.300 0.111 0.000 2.068 140 V CB -1.699 30.179 31.823 0.092 0.000 2.485 140 V HN 0.740 nan 8.190 nan 0.000 0.512 141 H N 3.083 122.200 119.070 0.078 0.000 2.392 141 H HA 0.080 4.636 4.556 -0.000 0.000 0.203 141 H C 1.233 176.610 175.328 0.082 0.000 1.536 141 H CA 0.276 56.373 56.048 0.083 0.000 1.477 141 H CB 0.292 30.095 29.762 0.068 0.000 1.671 141 H HN 0.910 nan 8.280 nan 0.000 0.681 142 N N 1.147 120.013 118.700 0.275 0.000 2.416 142 N HA 0.032 4.773 4.740 0.000 0.000 0.271 142 N C -1.443 174.159 175.510 0.153 0.000 1.245 142 N CA -0.089 53.069 53.050 0.180 0.000 0.940 142 N CB 0.344 38.968 38.487 0.229 0.000 1.175 142 N HN 0.062 nan 8.380 nan 0.000 0.483 143 V N 2.762 122.740 119.914 0.106 0.000 2.364 143 V HA 0.166 4.286 4.120 0.000 0.000 0.272 143 V C 0.787 176.914 176.094 0.055 0.000 1.036 143 V CA -0.827 61.522 62.300 0.080 0.000 0.880 143 V CB 0.513 32.376 31.823 0.066 0.000 0.991 143 V HN 0.727 nan 8.190 nan 0.000 0.460 144 E N 3.065 123.297 120.200 0.053 0.000 2.458 144 E HA 0.035 4.385 4.350 0.000 0.000 0.264 144 E C 0.493 177.096 176.600 0.005 0.000 1.097 144 E CA 0.317 56.734 56.400 0.029 0.000 0.973 144 E CB 0.639 30.357 29.700 0.030 0.000 0.963 144 E HN 0.617 nan 8.360 nan 0.000 0.451 145 M N 0.416 120.004 119.600 -0.021 0.000 2.669 145 M HA 0.085 4.565 4.480 0.000 0.000 0.248 145 M C -0.105 176.153 176.300 -0.069 0.000 1.382 145 M CA 0.521 55.790 55.300 -0.052 0.000 1.158 145 M CB 0.701 33.255 32.600 -0.077 0.000 1.371 145 M HN 0.172 nan 8.290 nan 0.000 0.540 146 K N 1.954 122.324 120.400 -0.050 0.000 2.292 146 K HA 0.385 4.705 4.320 0.000 0.000 0.257 146 K C -2.573 174.017 176.600 -0.017 0.000 0.940 146 K CA -1.950 54.313 56.287 -0.040 0.000 0.811 146 K CB 1.332 33.807 32.500 -0.042 0.000 1.120 146 K HN -0.107 nan 8.250 nan 0.000 0.428 147 P HA -0.136 nan 4.420 nan 0.000 0.261 147 P C 0.646 177.947 177.300 0.001 0.000 1.183 147 P CA 1.124 64.222 63.100 -0.004 0.000 0.761 147 P CB 0.613 32.305 31.700 -0.012 0.000 0.785 148 G N 2.946 111.752 108.800 0.010 0.000 2.308 148 G HA2 -0.295 3.665 3.960 0.000 0.000 0.221 148 G HA3 -0.295 3.665 3.960 0.000 0.000 0.221 148 G C 1.117 176.030 174.900 0.022 0.000 1.032 148 G CA 0.454 45.563 45.100 0.015 0.000 0.623 148 G HN 0.599 nan 8.290 nan 0.000 0.506 149 K N 0.495 120.904 120.400 0.014 0.000 1.970 149 K HA 0.186 4.506 4.320 0.000 0.000 0.225 149 K C 2.094 178.712 176.600 0.029 0.000 1.045 149 K CA 2.897 59.191 56.287 0.011 0.000 1.002 149 K CB -0.498 31.998 32.500 -0.007 0.000 0.743 149 K HN 1.002 nan 8.250 nan 0.000 0.445 150 G N -1.945 106.877 108.800 0.035 0.000 4.397 150 G HA2 0.237 4.197 3.960 0.000 0.000 0.149 150 G HA3 0.237 4.197 3.960 0.000 0.000 0.149 150 G C -0.005 174.957 174.900 0.103 0.000 0.854 150 G CA 0.270 45.417 45.100 0.078 0.000 0.842 150 G HN 0.814 nan 8.290 nan 0.000 0.432 151 G N -0.348 108.478 108.800 0.044 0.000 2.907 151 G HA2 0.237 4.197 3.960 0.000 0.000 0.686 151 G HA3 0.237 4.197 3.960 0.000 0.000 0.686 151 G C -0.230 174.657 174.900 -0.021 0.000 1.115 151 G CA 0.424 45.560 45.100 0.059 0.000 0.760 151 G HN 0.694 nan 8.290 nan 0.000 0.620 152 Q N -0.176 119.614 119.800 -0.016 0.000 2.329 152 Q HA 0.186 4.526 4.340 0.000 0.000 0.194 152 Q C 1.080 177.063 176.000 -0.028 0.000 0.721 152 Q CA -0.336 55.429 55.803 -0.063 0.000 0.890 152 Q CB 0.380 29.075 28.738 -0.070 0.000 1.280 152 Q HN 0.579 nan 8.270 nan 0.000 0.431 153 L N 2.042 123.264 121.223 -0.002 0.000 2.426 153 L HA 0.485 4.825 4.340 0.000 0.000 0.271 153 L C 0.282 177.165 176.870 0.022 0.000 1.169 153 L CA -0.151 54.693 54.840 0.006 0.000 0.836 153 L CB 0.335 42.404 42.059 0.016 0.000 1.112 153 L HN 0.368 nan 8.230 nan 0.000 0.465 154 A N 3.395 126.217 122.820 0.003 0.000 1.759 154 A HA -0.184 4.136 4.320 0.000 0.000 0.234 154 A C 0.977 178.559 177.584 -0.003 0.000 1.288 154 A CA 0.671 52.703 52.037 -0.007 0.000 0.717 154 A CB -0.698 18.314 19.000 0.020 0.000 1.193 154 A HN 0.887 nan 8.150 nan 0.000 0.250 155 R N 0.408 120.900 120.500 -0.013 0.000 2.521 155 R HA 0.171 4.511 4.340 0.000 0.000 0.289 155 R C 0.759 177.039 176.300 -0.033 0.000 0.936 155 R CA 0.600 56.706 56.100 0.008 0.000 1.089 155 R CB 0.589 30.928 30.300 0.064 0.000 1.348 155 R HN 0.808 nan 8.270 nan 0.000 0.536 156 S N 1.003 116.674 115.700 -0.047 0.000 2.585 156 S HA 0.506 4.976 4.470 0.000 0.000 0.277 156 S C 0.102 174.663 174.600 -0.064 0.000 1.241 156 S CA -0.450 57.720 58.200 -0.049 0.000 1.041 156 S CB 1.216 64.402 63.200 -0.024 0.000 0.987 156 S HN 0.332 nan 8.310 nan 0.000 0.512 157 A N 2.858 125.632 122.820 -0.077 0.000 2.547 157 A HA 0.386 4.706 4.320 0.000 0.000 0.269 157 A C 1.519 179.101 177.584 -0.003 0.000 1.041 157 A CA 0.762 52.761 52.037 -0.064 0.000 0.855 157 A CB -1.737 17.193 19.000 -0.117 0.000 0.934 157 A HN 2.216 nan 8.150 nan 0.000 0.521 158 G N 2.162 110.959 108.800 -0.005 0.000 2.157 158 G HA2 -0.159 3.801 3.960 0.000 0.000 0.239 158 G HA3 -0.159 3.801 3.960 0.000 0.000 0.239 158 G C 0.524 175.422 174.900 -0.003 0.000 0.982 158 G CA 0.934 46.059 45.100 0.042 0.000 0.650 158 G HN 2.104 nan 8.290 nan 0.000 0.527 159 T N -1.116 113.391 114.554 -0.078 0.000 2.816 159 T HA 0.742 5.092 4.350 0.000 0.000 0.282 159 T C -0.196 174.440 174.700 -0.107 0.000 0.993 159 T CA 0.355 62.319 62.100 -0.226 0.000 0.994 159 T CB 1.878 70.652 68.868 -0.155 0.000 1.025 159 T HN 1.716 nan 8.240 nan 0.000 0.529 160 Y N -2.911 117.409 120.300 0.034 0.000 2.687 160 Y HA 0.565 5.115 4.550 -0.000 0.000 0.338 160 Y C -1.910 174.020 175.900 0.051 0.000 1.189 160 Y CA -1.927 56.208 58.100 0.060 0.000 1.097 160 Y CB 0.358 38.859 38.460 0.069 0.000 1.342 160 Y HN 0.531 nan 8.280 nan 0.000 0.461 161 V N 2.484 122.583 119.914 0.308 0.000 2.407 161 V HA 0.419 4.539 4.120 0.000 0.000 0.291 161 V C -0.318 175.893 176.094 0.194 0.000 1.018 161 V CA -0.718 61.711 62.300 0.215 0.000 0.842 161 V CB 1.313 33.211 31.823 0.126 0.000 0.996 161 V HN 0.872 nan 8.190 nan 0.000 0.426 162 Q N 3.870 123.781 119.800 0.186 0.000 2.327 162 Q HA 0.481 4.822 4.340 0.000 0.000 0.254 162 Q C -0.709 175.339 176.000 0.080 0.000 0.952 162 Q CA -0.417 55.449 55.803 0.103 0.000 0.884 162 Q CB 1.125 29.911 28.738 0.080 0.000 1.224 162 Q HN 0.704 nan 8.270 nan 0.000 0.422 163 I N 4.153 124.758 120.570 0.059 0.000 2.395 163 I HA 0.068 4.238 4.170 0.000 0.000 0.289 163 I C 0.401 176.545 176.117 0.045 0.000 1.023 163 I CA -0.277 61.055 61.300 0.053 0.000 1.350 163 I CB 1.322 39.350 38.000 0.045 0.000 1.409 163 I HN 0.572 nan 8.210 nan 0.000 0.507 164 V N 4.263 124.206 119.914 0.047 0.000 3.548 164 V HA 0.429 4.549 4.120 0.000 0.000 0.279 164 V C 0.396 176.513 176.094 0.038 0.000 1.446 164 V CA 0.081 62.405 62.300 0.040 0.000 1.023 164 V CB 0.566 32.414 31.823 0.042 0.000 0.820 164 V HN 0.863 nan 8.190 nan 0.000 0.438 165 A N 1.098 123.944 122.820 0.045 0.000 2.594 165 A HA 0.775 5.095 4.320 0.000 0.000 0.296 165 A C -0.170 177.446 177.584 0.054 0.000 1.056 165 A CA -0.201 51.862 52.037 0.045 0.000 0.693 165 A CB 1.238 20.265 19.000 0.044 0.000 1.278 165 A HN 0.280 nan 8.150 nan 0.000 0.408 166 R N 1.444 121.974 120.500 0.050 0.000 2.590 166 R HA 0.173 4.513 4.340 0.000 0.000 0.410 166 R C -0.016 176.318 176.300 0.056 0.000 1.010 166 R CA 0.462 56.596 56.100 0.056 0.000 1.155 166 R CB 0.114 30.440 30.300 0.043 0.000 1.455 166 R HN 0.835 nan 8.270 nan 0.000 0.567 167 D N 0.897 121.330 120.400 0.055 0.000 2.278 167 D HA 0.088 4.728 4.640 0.000 0.000 0.234 167 D C 0.686 177.033 176.300 0.078 0.000 1.344 167 D CA 1.358 55.391 54.000 0.055 0.000 0.892 167 D CB 0.096 40.925 40.800 0.048 0.000 1.204 167 D HN 0.291 nan 8.370 nan 0.000 0.489 168 G N -0.928 107.917 108.800 0.076 0.000 2.649 168 G HA2 0.001 3.961 3.960 0.000 0.000 0.281 168 G HA3 0.001 3.961 3.960 0.000 0.000 0.281 168 G C 0.495 175.431 174.900 0.060 0.000 1.325 168 G CA 1.193 46.352 45.100 0.098 0.000 0.916 168 G HN 1.325 nan 8.290 nan 0.000 0.562 169 A N -0.552 122.278 122.820 0.017 0.000 2.462 169 A HA 0.627 4.947 4.320 0.000 0.000 0.261 169 A C 0.013 177.445 177.584 -0.253 0.000 1.323 169 A CA 0.279 52.242 52.037 -0.122 0.000 0.913 169 A CB -0.106 18.778 19.000 -0.193 0.000 1.028 169 A HN 0.691 nan 8.150 nan 0.000 0.511 170 Y N -1.184 119.147 120.300 0.052 0.000 2.391 170 Y HA 0.457 5.007 4.550 0.000 0.000 0.341 170 Y C 0.138 176.070 175.900 0.054 0.000 0.965 170 Y CA -0.946 57.194 58.100 0.066 0.000 1.067 170 Y CB 2.008 40.528 38.460 0.100 0.000 1.199 170 Y HN -0.021 nan 8.280 nan 0.000 0.450 171 V N 1.452 121.485 119.914 0.198 0.000 2.904 171 V HA 0.446 4.566 4.120 0.000 0.000 0.305 171 V C 0.203 176.382 176.094 0.142 0.000 1.067 171 V CA -0.697 61.683 62.300 0.134 0.000 1.044 171 V CB 1.477 33.357 31.823 0.095 0.000 1.050 171 V HN 0.822 nan 8.190 nan 0.000 0.475 172 T N 2.990 117.605 114.554 0.102 0.000 2.792 172 T HA 0.652 5.002 4.350 0.000 0.000 0.280 172 T C -1.027 173.716 174.700 0.072 0.000 0.990 172 T CA -0.583 61.569 62.100 0.086 0.000 0.960 172 T CB 0.843 69.753 68.868 0.069 0.000 0.939 172 T HN 0.257 nan 8.240 nan 0.000 0.439 173 L N 3.319 124.585 121.223 0.070 0.000 2.344 173 L HA 0.622 4.962 4.340 0.000 0.000 0.272 173 L C 0.472 177.379 176.870 0.062 0.000 1.035 173 L CA -0.856 54.024 54.840 0.067 0.000 0.807 173 L CB 1.470 43.569 42.059 0.066 0.000 1.237 173 L HN 0.821 nan 8.230 nan 0.000 0.442 174 R N 2.321 122.863 120.500 0.069 0.000 2.215 174 R HA 0.495 4.835 4.340 0.000 0.000 0.337 174 R C -0.957 175.386 176.300 0.071 0.000 1.010 174 R CA -0.637 55.504 56.100 0.068 0.000 0.871 174 R CB 0.398 30.744 30.300 0.076 0.000 1.134 174 R HN 0.328 nan 8.270 nan 0.000 0.477 175 L N 3.894 125.145 121.223 0.046 0.000 2.464 175 L HA 0.207 4.547 4.340 0.000 0.000 0.264 175 L C 1.775 178.647 176.870 0.002 0.000 1.199 175 L CA 0.163 55.019 54.840 0.025 0.000 0.818 175 L CB 0.675 42.742 42.059 0.014 0.000 1.102 175 L HN 0.719 nan 8.230 nan 0.000 0.473 176 R N 0.934 121.405 120.500 -0.048 0.000 2.159 176 R HA -0.158 4.182 4.340 0.000 0.000 0.237 176 R C 2.118 178.379 176.300 -0.064 0.000 1.131 176 R CA 1.628 57.658 56.100 -0.117 0.000 0.982 176 R CB -0.091 30.092 30.300 -0.195 0.000 0.868 176 R HN 0.841 nan 8.270 nan 0.000 0.453 177 S N -1.723 113.955 115.700 -0.035 0.000 2.447 177 S HA 0.035 4.505 4.470 0.000 0.000 0.233 177 S C 1.531 176.129 174.600 -0.004 0.000 1.006 177 S CA 0.895 59.083 58.200 -0.019 0.000 0.957 177 S CB -0.059 63.135 63.200 -0.010 0.000 0.773 177 S HN 0.610 nan 8.310 nan 0.000 0.507 178 G N 0.573 109.376 108.800 0.006 0.000 2.179 178 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 178 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 178 G C -0.208 174.704 174.900 0.021 0.000 0.990 178 G CA 0.119 45.230 45.100 0.018 0.000 0.646 178 G HN 0.781 nan 8.290 nan 0.000 0.517 179 E N 0.897 121.108 120.200 0.019 0.000 2.301 179 E HA 0.576 4.926 4.350 0.000 0.000 0.275 179 E C 0.470 177.087 176.600 0.029 0.000 1.030 179 E CA -0.745 55.667 56.400 0.021 0.000 0.852 179 E CB 0.313 30.024 29.700 0.018 0.000 1.060 179 E HN 0.191 nan 8.360 nan 0.000 0.401 180 M N 4.250 123.868 119.600 0.030 0.000 2.238 180 M HA 0.373 4.853 4.480 0.000 0.000 0.350 180 M C -0.220 176.104 176.300 0.040 0.000 1.138 180 M CA -0.405 54.917 55.300 0.036 0.000 1.040 180 M CB 1.203 33.822 32.600 0.033 0.000 1.639 180 M HN 0.531 nan 8.290 nan 0.000 0.451 181 R N 2.297 122.827 120.500 0.050 0.000 2.533 181 R HA 0.425 4.765 4.340 0.000 0.000 0.288 181 R C -1.165 175.184 176.300 0.082 0.000 1.039 181 R CA -0.621 55.517 56.100 0.064 0.000 0.909 181 R CB 2.317 32.652 30.300 0.059 0.000 1.195 181 R HN 0.706 nan 8.270 nan 0.000 0.438 182 K N 1.828 122.288 120.400 0.100 0.000 2.219 182 K HA 0.418 4.738 4.320 0.000 0.000 0.258 182 K C -0.787 175.913 176.600 0.167 0.000 1.008 182 K CA -0.352 56.009 56.287 0.123 0.000 0.928 182 K CB 1.320 33.845 32.500 0.041 0.000 0.983 182 K HN 0.282 nan 8.250 nan 0.000 0.484 183 V N 1.103 121.172 119.914 0.259 0.000 3.000 183 V HA -0.001 4.119 4.120 0.000 0.000 0.300 183 V C 0.651 177.015 176.094 0.451 0.000 1.251 183 V CA -0.751 61.705 62.300 0.260 0.000 0.972 183 V CB 1.698 33.585 31.823 0.107 0.000 1.065 183 V HN 0.927 nan 8.190 nan 0.000 0.431 184 E N 2.373 122.793 120.200 0.368 0.000 2.394 184 E HA -0.231 4.119 4.350 0.000 0.000 0.202 184 E C 1.566 178.088 176.600 -0.130 0.000 1.029 184 E CA 1.641 58.023 56.400 -0.031 0.000 0.855 184 E CB 0.045 29.725 29.700 -0.032 0.000 0.770 184 E HN 1.215 nan 8.360 nan 0.000 0.527 185 A N 0.314 123.137 122.820 0.005 0.000 3.250 185 A HA -0.272 4.048 4.320 0.000 0.000 0.237 185 A C 1.172 178.744 177.584 -0.020 0.000 0.676 185 A CA 1.599 53.633 52.037 -0.004 0.000 1.294 185 A CB -1.966 17.016 19.000 -0.029 0.000 1.250 185 A HN 0.451 nan 8.150 nan 0.000 0.686 186 D N 0.169 120.541 120.400 -0.046 0.000 2.378 186 D HA 0.145 4.785 4.640 0.000 0.000 0.227 186 D C 0.456 176.749 176.300 -0.011 0.000 1.012 186 D CA 0.934 54.916 54.000 -0.030 0.000 0.905 186 D CB -0.750 40.024 40.800 -0.044 0.000 0.895 186 D HN 0.657 nan 8.370 nan 0.000 0.532 187 C N 2.949 122.248 119.300 -0.002 0.000 2.566 187 C HA 0.201 4.661 4.460 0.000 0.000 0.393 187 C C 1.344 176.348 174.990 0.023 0.000 1.309 187 C CA -1.101 57.923 59.018 0.011 0.000 1.801 187 C CB -0.072 27.678 27.740 0.017 0.000 2.493 187 C HN 0.156 nan 8.230 nan 0.000 0.575 188 R N 1.841 122.358 120.500 0.028 0.000 2.893 188 R HA 0.514 4.854 4.340 0.000 0.000 0.279 188 R C 0.003 176.333 176.300 0.049 0.000 1.076 188 R CA 0.261 56.383 56.100 0.037 0.000 1.203 188 R CB 0.192 30.519 30.300 0.044 0.000 1.137 188 R HN 0.907 nan 8.270 nan 0.000 0.541 189 A N 0.428 123.281 122.820 0.054 0.000 2.572 189 A HA 0.279 4.599 4.320 0.000 0.000 0.303 189 A C -0.761 176.856 177.584 0.055 0.000 1.059 189 A CA -0.675 51.402 52.037 0.067 0.000 0.788 189 A CB 1.323 20.359 19.000 0.060 0.000 1.282 189 A HN 0.503 nan 8.150 nan 0.000 0.397 190 T N 3.110 117.710 114.554 0.077 0.000 2.922 190 T HA 0.509 4.859 4.350 0.000 0.000 0.285 190 T C 0.206 174.857 174.700 -0.081 0.000 1.005 190 T CA -0.359 61.742 62.100 0.001 0.000 1.061 190 T CB 0.452 69.332 68.868 0.019 0.000 1.007 190 T HN 0.483 nan 8.240 nan 0.000 0.502 191 L N 2.628 123.750 121.223 -0.169 0.000 2.371 191 L HA 0.566 4.906 4.340 0.000 0.000 0.272 191 L C 1.082 177.775 176.870 -0.296 0.000 1.124 191 L CA 0.856 55.600 54.840 -0.159 0.000 0.816 191 L CB 0.120 42.112 42.059 -0.111 0.000 1.129 191 L HN 1.038 nan 8.230 nan 0.000 0.448 192 G N 3.961 112.686 108.800 -0.126 0.000 2.612 192 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 192 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 192 G C -0.697 174.326 174.900 0.204 0.000 1.274 192 G CA -0.847 44.223 45.100 -0.049 0.000 0.849 192 G HN 0.595 nan 8.290 nan 0.000 0.595 193 E N -0.888 119.448 120.200 0.226 0.000 2.366 193 E HA 0.416 4.766 4.350 0.000 0.000 0.266 193 E C 0.737 177.571 176.600 0.390 0.000 1.051 193 E CA -0.431 56.170 56.400 0.335 0.000 0.884 193 E CB 2.285 32.138 29.700 0.255 0.000 1.006 193 E HN 0.943 nan 8.360 nan 0.000 0.417 194 V N 2.514 122.493 119.914 0.109 0.000 2.811 194 V HA 0.302 4.422 4.120 0.000 0.000 0.302 194 V C 0.702 176.785 176.094 -0.017 0.000 1.063 194 V CA 0.224 62.369 62.300 -0.258 0.000 1.088 194 V CB 0.881 32.427 31.823 -0.461 0.000 0.982 194 V HN 0.752 nan 8.190 nan 0.000 0.485 195 G N 3.927 112.716 108.800 -0.018 0.000 2.631 195 G HA2 0.213 4.173 3.960 0.000 0.000 0.271 195 G HA3 0.213 4.173 3.960 0.000 0.000 0.271 195 G C 0.557 175.461 174.900 0.006 0.000 1.302 195 G CA 0.595 45.711 45.100 0.027 0.000 1.002 195 G HN 1.521 nan 8.290 nan 0.000 0.519 196 N N -1.795 116.916 118.700 0.019 0.000 3.794 196 N HA -0.366 4.374 4.740 0.000 0.000 0.224 196 N C 1.582 177.122 175.510 0.051 0.000 0.354 196 N CA 3.134 56.196 53.050 0.020 0.000 2.448 196 N CB -1.448 37.023 38.487 -0.027 0.000 1.499 196 N HN 2.130 nan 8.380 nan 0.000 0.344 197 A N -0.036 122.822 122.820 0.063 0.000 3.768 197 A HA -0.313 4.007 4.320 0.000 0.000 0.270 197 A C 1.294 178.936 177.584 0.097 0.000 1.019 197 A CA 2.685 54.775 52.037 0.088 0.000 1.058 197 A CB -2.279 16.772 19.000 0.084 0.000 1.085 197 A HN 0.802 nan 8.150 nan 0.000 0.857 198 E N -1.662 118.596 120.200 0.097 0.000 2.285 198 E HA -0.056 4.294 4.350 0.000 0.000 0.194 198 E C 1.537 178.212 176.600 0.125 0.000 0.997 198 E CA 0.644 57.098 56.400 0.090 0.000 0.845 198 E CB -0.151 29.595 29.700 0.077 0.000 0.782 198 E HN 0.796 nan 8.360 nan 0.000 0.491 199 H N 1.222 120.304 119.070 0.020 0.000 2.315 199 H HA -0.315 4.241 4.556 -0.000 0.000 0.284 199 H C 1.951 177.290 175.328 0.019 0.000 1.102 199 H CA 2.443 58.501 56.048 0.017 0.000 1.159 199 H CB -0.668 29.096 29.762 0.003 0.000 1.382 199 H HN 0.173 nan 8.280 nan 0.000 0.542 200 M N -1.108 118.472 119.600 -0.032 0.000 2.257 200 M HA -0.240 4.240 4.480 0.000 0.000 0.249 200 M C 0.899 177.149 176.300 -0.085 0.000 1.102 200 M CA 1.811 57.045 55.300 -0.110 0.000 1.047 200 M CB -0.026 32.561 32.600 -0.022 0.000 1.368 200 M HN 0.279 nan 8.290 nan 0.000 0.401 201 L N -0.252 120.952 121.223 -0.031 0.000 2.607 201 L HA 0.153 4.493 4.340 0.000 0.000 0.228 201 L C 0.851 177.718 176.870 -0.006 0.000 1.123 201 L CA 0.358 55.192 54.840 -0.010 0.000 0.890 201 L CB -0.428 41.641 42.059 0.017 0.000 1.103 201 L HN 0.291 nan 8.230 nan 0.000 0.468 202 R N -1.504 118.988 120.500 -0.013 0.000 2.707 202 R HA 0.245 4.585 4.340 0.000 0.000 0.270 202 R C 0.824 177.124 176.300 0.000 0.000 1.083 202 R CA 0.005 56.115 56.100 0.016 0.000 1.182 202 R CB 0.045 30.374 30.300 0.048 0.000 1.084 202 R HN -0.154 nan 8.270 nan 0.000 0.528 203 V N 0.245 120.174 119.914 0.024 0.000 3.484 203 V HA 0.128 4.248 4.120 0.000 0.000 0.252 203 V C 0.840 176.943 176.094 0.015 0.000 1.282 203 V CA 0.777 63.085 62.300 0.014 0.000 1.104 203 V CB -0.590 31.252 31.823 0.031 0.000 0.868 203 V HN 0.778 nan 8.190 nan 0.000 0.457 204 L N -0.037 121.211 121.223 0.041 0.000 3.678 204 L HA -0.247 4.093 4.340 0.000 0.000 0.054 204 L C 1.592 178.477 176.870 0.026 0.000 4.327 204 L CA 2.472 57.332 54.840 0.034 0.000 0.630 204 L CB -2.046 40.009 42.059 -0.007 0.000 3.502 204 L HN 0.687 nan 8.230 nan 0.000 0.905 205 G N -0.363 108.444 108.800 0.012 0.000 2.176 205 G HA2 -0.203 3.757 3.960 0.000 0.000 0.232 205 G HA3 -0.203 3.757 3.960 0.000 0.000 0.232 205 G C 0.121 175.033 174.900 0.021 0.000 0.986 205 G CA 1.144 46.272 45.100 0.047 0.000 0.643 205 G HN 1.026 nan 8.290 nan 0.000 0.522 206 K N -2.270 118.103 120.400 -0.044 0.000 2.736 206 K HA 0.715 5.035 4.320 0.000 0.000 0.290 206 K C 0.792 177.297 176.600 -0.158 0.000 1.033 206 K CA 0.038 56.275 56.287 -0.084 0.000 0.852 206 K CB 0.411 32.856 32.500 -0.092 0.000 1.494 206 K HN 0.980 nan 8.250 nan 0.000 0.378 207 A N 1.138 123.863 122.820 -0.158 0.000 1.929 207 A HA 0.085 4.405 4.320 0.000 0.000 0.216 207 A C 1.957 179.368 177.584 -0.288 0.000 1.176 207 A CA 1.896 53.829 52.037 -0.174 0.000 0.628 207 A CB -1.080 17.849 19.000 -0.118 0.000 0.816 207 A HN 0.876 nan 8.150 nan 0.000 0.444 208 G N -0.115 108.455 108.800 -0.383 0.000 2.442 208 G HA2 -0.035 3.925 3.960 0.000 0.000 0.219 208 G HA3 -0.035 3.925 3.960 0.000 0.000 0.219 208 G C 1.719 175.888 174.900 -1.219 0.000 1.141 208 G CA 1.541 46.278 45.100 -0.606 0.000 0.763 208 G HN 0.752 nan 8.290 nan 0.000 0.554 209 A N 1.566 123.652 122.820 -1.224 0.000 1.859 209 A HA 0.079 4.399 4.320 0.000 0.000 0.218 209 A C 2.878 180.059 177.584 -0.672 0.000 1.209 209 A CA 2.955 54.278 52.037 -1.190 0.000 0.639 209 A CB -1.210 17.571 19.000 -0.365 0.000 0.835 209 A HN 1.034 nan 8.150 nan 0.000 0.450 210 A N -1.495 121.128 122.820 -0.328 0.000 2.024 210 A HA -0.182 4.138 4.320 0.000 0.000 0.220 210 A C 2.188 179.709 177.584 -0.105 0.000 1.164 210 A CA 1.836 53.793 52.037 -0.134 0.000 0.643 210 A CB -0.463 18.476 19.000 -0.102 0.000 0.806 210 A HN 0.392 nan 8.150 nan 0.000 0.451 211 R N -0.606 119.767 120.500 -0.213 0.000 2.062 211 R HA -0.147 4.193 4.340 0.000 0.000 0.231 211 R C 1.751 178.099 176.300 0.081 0.000 1.136 211 R CA 1.529 57.585 56.100 -0.073 0.000 0.948 211 R CB -1.053 29.186 30.300 -0.101 0.000 0.845 211 R HN 0.955 nan 8.270 nan 0.000 0.430 212 W N 0.017 121.352 121.300 0.058 0.000 3.292 212 W HA 0.253 4.913 4.660 0.001 0.000 0.263 212 W C 0.667 177.244 176.519 0.095 0.000 1.318 212 W CA -0.635 56.757 57.345 0.077 0.000 1.663 212 W CB -0.691 28.819 29.460 0.084 0.000 1.114 212 W HN -0.104 nan 8.180 nan 0.000 0.706 213 R N 0.474 121.210 120.500 0.392 0.000 2.393 213 R HA 0.287 4.627 4.340 0.000 0.000 0.244 213 R C 1.549 177.959 176.300 0.184 0.000 0.920 213 R CA 0.580 56.850 56.100 0.283 0.000 1.076 213 R CB -0.045 30.390 30.300 0.224 0.000 1.119 213 R HN 0.294 nan 8.270 nan 0.000 0.524 214 G N 0.358 109.258 108.800 0.166 0.000 2.141 214 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 214 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 214 G C -0.105 174.854 174.900 0.098 0.000 0.984 214 G CA 0.084 45.258 45.100 0.124 0.000 0.660 214 G HN 0.136 nan 8.290 nan 0.000 0.525 215 V N 0.757 120.720 119.914 0.083 0.000 2.311 215 V HA 0.582 4.702 4.120 0.000 0.000 0.275 215 V C 0.782 176.907 176.094 0.051 0.000 1.022 215 V CA -1.213 61.126 62.300 0.066 0.000 0.830 215 V CB 0.802 32.647 31.823 0.037 0.000 1.012 215 V HN 0.393 nan 8.190 nan 0.000 0.452 216 R N 4.816 125.367 120.500 0.085 0.000 2.531 216 R HA 0.435 4.775 4.340 0.000 0.000 0.273 216 R C -2.369 173.980 176.300 0.081 0.000 1.070 216 R CA -1.618 54.529 56.100 0.079 0.000 1.112 216 R CB 0.589 30.944 30.300 0.092 0.000 1.049 216 R HN 0.443 nan 8.270 nan 0.000 0.508 217 P HA 0.006 nan 4.420 nan 0.000 0.269 217 P C -0.631 176.700 177.300 0.052 0.000 1.215 217 P CA -0.005 63.101 63.100 0.010 0.000 0.780 217 P CB 0.549 32.252 31.700 0.005 0.000 0.898 218 T N 1.318 115.838 114.554 -0.058 0.000 2.771 218 T HA 0.317 4.667 4.350 0.000 0.000 0.281 218 T C -0.133 174.576 174.700 0.016 0.000 0.982 218 T CA -0.382 61.673 62.100 -0.075 0.000 0.978 218 T CB 0.763 69.442 68.868 -0.315 0.000 0.930 218 T HN 0.060 nan 8.240 nan 0.000 0.447 219 V N 5.138 125.101 119.914 0.081 0.000 2.347 219 V HA 0.338 4.458 4.120 0.000 0.000 0.280 219 V C 0.387 176.473 176.094 -0.014 0.000 1.021 219 V CA -0.971 61.343 62.300 0.022 0.000 0.847 219 V CB 1.040 32.873 31.823 0.018 0.000 0.990 219 V HN 0.761 nan 8.190 nan 0.000 0.444 220 R N 3.464 123.945 120.500 -0.031 0.000 2.538 220 R HA 0.153 4.493 4.340 0.000 0.000 0.282 220 R C 1.663 177.884 176.300 -0.131 0.000 1.009 220 R CA 0.678 56.746 56.100 -0.053 0.000 1.063 220 R CB 0.162 30.450 30.300 -0.019 0.000 0.945 220 R HN 0.890 nan 8.270 nan 0.000 0.414 221 G N 1.166 109.776 108.800 -0.316 0.000 2.475 221 G HA2 -0.308 3.653 3.960 0.000 0.000 0.220 221 G HA3 -0.308 3.653 3.960 0.000 0.000 0.220 221 G C 1.265 176.062 174.900 -0.171 0.000 1.125 221 G CA 1.316 45.978 45.100 -0.730 0.000 0.755 221 G HN 0.603 nan 8.290 nan 0.000 0.565 222 T N 0.479 115.059 114.554 0.043 0.000 3.055 222 T HA 0.275 4.625 4.350 0.000 0.000 0.265 222 T C 2.105 176.835 174.700 0.049 0.000 1.111 222 T CA 1.128 63.304 62.100 0.126 0.000 1.118 222 T CB -0.230 68.757 68.868 0.200 0.000 0.909 222 T HN 0.305 nan 8.240 nan 0.000 0.501 223 A N 0.741 123.564 122.820 0.005 0.000 2.411 223 A HA 0.513 4.833 4.320 0.000 0.000 0.251 223 A C 0.556 178.134 177.584 -0.010 0.000 1.317 223 A CA -0.154 51.881 52.037 -0.002 0.000 0.904 223 A CB -0.282 18.712 19.000 -0.010 0.000 0.993 223 A HN 0.444 nan 8.150 nan 0.000 0.504 224 M N -1.065 118.528 119.600 -0.011 0.000 2.755 224 M HA 0.336 4.816 4.480 0.000 0.000 0.298 224 M C -1.108 175.198 176.300 0.010 0.000 1.251 224 M CA -0.708 54.586 55.300 -0.009 0.000 0.817 224 M CB 1.685 34.270 32.600 -0.026 0.000 1.760 224 M HN 0.209 nan 8.290 nan 0.000 0.473 225 N N 0.362 119.067 118.700 0.008 0.000 2.456 225 N HA 0.339 5.079 4.740 0.000 0.000 0.296 225 N C -2.184 173.333 175.510 0.011 0.000 1.102 225 N CA -1.244 51.812 53.050 0.009 0.000 0.924 225 N CB 0.910 39.397 38.487 0.001 0.000 1.186 225 N HN 0.257 nan 8.380 nan 0.000 0.492 226 P HA -0.286 nan 4.420 nan 0.000 0.222 226 P C 1.363 178.655 177.300 -0.012 0.000 1.155 226 P CA 1.210 64.311 63.100 0.003 0.000 0.890 226 P CB 0.112 31.809 31.700 -0.004 0.000 0.790 227 V N -3.464 116.440 119.914 -0.016 0.000 3.041 227 V HA -0.079 4.041 4.120 0.000 0.000 0.260 227 V C 1.522 177.590 176.094 -0.044 0.000 1.105 227 V CA 1.921 64.204 62.300 -0.029 0.000 1.125 227 V CB -0.838 30.971 31.823 -0.023 0.000 0.730 227 V HN -0.014 nan 8.190 nan 0.000 0.479 228 D N -0.790 119.591 120.400 -0.032 0.000 2.262 228 D HA 0.144 4.784 4.640 0.000 0.000 0.212 228 D C 0.585 176.850 176.300 -0.058 0.000 0.964 228 D CA 0.971 54.945 54.000 -0.044 0.000 0.875 228 D CB 0.225 41.013 40.800 -0.020 0.000 0.996 228 D HN 0.656 nan 8.370 nan 0.000 0.497 229 H N -0.858 118.121 119.070 -0.151 0.000 2.974 229 H HA 0.179 4.735 4.556 0.000 0.000 0.366 229 H C -2.294 172.934 175.328 -0.167 0.000 1.155 229 H CA -1.437 54.483 56.048 -0.213 0.000 1.186 229 H CB 2.606 32.240 29.762 -0.213 0.000 1.799 229 H HN -0.333 nan 8.280 nan 0.000 0.541 230 P HA -0.104 nan 4.420 nan 0.000 0.220 230 P C 0.011 177.357 177.300 0.076 0.000 1.144 230 P CA 1.399 64.366 63.100 -0.222 0.000 0.800 230 P CB 0.138 31.616 31.700 -0.371 0.000 0.772 231 H N -1.667 117.575 119.070 0.287 0.000 2.469 231 H HA 0.479 5.035 4.556 0.000 0.000 0.289 231 H C 0.572 175.920 175.328 0.033 0.000 1.595 231 H CA -0.634 55.454 56.048 0.066 0.000 1.536 231 H CB -0.127 29.681 29.762 0.077 0.000 1.726 231 H HN -0.005 nan 8.280 nan 0.000 0.794 232 G N -1.063 107.815 108.800 0.130 0.000 3.172 232 G HA2 0.290 4.250 3.960 0.000 0.000 0.686 232 G HA3 0.290 4.250 3.960 0.000 0.000 0.686 232 G C 0.065 174.982 174.900 0.028 0.000 1.009 232 G CA -0.192 44.950 45.100 0.069 0.000 0.787 232 G HN 1.174 nan 8.290 nan 0.000 0.559 233 G N 0.486 109.298 108.800 0.021 0.000 2.225 233 G HA2 0.594 4.554 3.960 0.000 0.000 0.203 233 G HA3 0.594 4.554 3.960 0.000 0.000 0.203 233 G C 1.406 176.312 174.900 0.011 0.000 1.335 233 G CA 1.423 46.529 45.100 0.010 0.000 1.183 233 G HN 2.930 nan 8.290 nan 0.000 0.488 234 G N -0.684 108.119 108.800 0.005 0.000 2.147 234 G HA2 0.177 4.137 3.960 0.000 0.000 0.244 234 G HA3 0.177 4.137 3.960 0.000 0.000 0.244 234 G C 0.836 175.741 174.900 0.009 0.000 1.005 234 G CA 1.749 46.853 45.100 0.006 0.000 0.713 234 G HN 2.394 nan 8.290 nan 0.000 0.515 235 E N -2.820 117.384 120.200 0.007 0.000 4.512 235 E HA -0.138 4.212 4.350 0.000 0.000 0.162 235 E C 1.128 177.732 176.600 0.007 0.000 1.118 235 E CA 3.242 59.646 56.400 0.006 0.000 2.523 235 E CB -1.529 28.174 29.700 0.005 0.000 1.694 235 E HN 2.251 nan 8.360 nan 0.000 0.524 236 G N -1.372 107.434 108.800 0.010 0.000 2.020 236 G HA2 0.518 4.478 3.960 0.000 0.000 0.304 236 G HA3 0.518 4.478 3.960 0.000 0.000 0.304 236 G C -0.151 174.757 174.900 0.015 0.000 1.500 236 G CA 0.081 45.187 45.100 0.010 0.000 1.120 236 G HN 0.254 nan 8.290 nan 0.000 0.555 237 R N 0.747 121.259 120.500 0.020 0.000 3.937 237 R HA -0.254 4.086 4.340 0.000 0.000 0.216 237 R C 0.992 177.326 176.300 0.056 0.000 0.440 237 R CA 1.382 57.499 56.100 0.030 0.000 0.927 237 R CB -1.826 28.483 30.300 0.014 0.000 0.935 237 R HN 1.363 nan 8.270 nan 0.000 0.584 238 N N -1.381 117.352 118.700 0.055 0.000 6.750 238 N HA -0.183 4.557 4.740 0.000 0.000 0.412 238 N C 0.271 175.891 175.510 0.184 0.000 0.937 238 N CA 1.689 54.786 53.050 0.078 0.000 1.334 238 N CB -0.980 37.536 38.487 0.048 0.000 0.815 238 N HN 0.582 nan 8.380 nan 0.000 0.330 239 F N -2.208 117.707 119.950 -0.058 0.000 1.841 239 F HA 0.289 4.816 4.527 0.000 0.000 0.238 239 F C 1.287 177.038 175.800 -0.082 0.000 1.275 239 F CA 1.210 59.154 58.000 -0.094 0.000 1.217 239 F CB -0.613 38.308 39.000 -0.132 0.000 2.077 239 F HN 0.954 nan 8.300 nan 0.000 0.108 240 G N 3.292 112.123 108.800 0.051 0.000 2.212 240 G HA2 -0.256 3.704 3.960 0.000 0.000 0.267 240 G HA3 -0.256 3.704 3.960 0.000 0.000 0.267 240 G C 0.099 174.893 174.900 -0.176 0.000 1.002 240 G CA 0.933 46.004 45.100 -0.048 0.000 0.729 240 G HN 0.341 nan 8.290 nan 0.000 0.517 241 K N -0.630 119.479 120.400 -0.484 0.000 2.399 241 K HA 0.533 4.853 4.320 0.000 0.000 0.247 241 K C -0.400 176.076 176.600 -0.206 0.000 1.036 241 K CA -0.708 55.339 56.287 -0.401 0.000 0.977 241 K CB 0.432 32.490 32.500 -0.735 0.000 1.272 241 K HN 0.296 nan 8.250 nan 0.000 0.501 242 H N 0.555 119.610 119.070 -0.025 0.000 2.539 242 H HA 0.244 4.800 4.556 0.000 0.000 0.247 242 H C -2.293 173.135 175.328 0.167 0.000 1.363 242 H CA -1.659 54.438 56.048 0.083 0.000 1.371 242 H CB 0.022 29.818 29.762 0.056 0.000 1.438 242 H HN 0.224 nan 8.280 nan 0.000 0.523 243 P HA -0.213 nan 4.420 nan 0.000 0.244 243 P C -0.623 176.900 177.300 0.372 0.000 1.080 243 P CA 0.786 64.146 63.100 0.433 0.000 0.794 243 P CB -0.051 31.820 31.700 0.284 0.000 0.689 244 V N 0.427 120.602 119.914 0.435 0.000 3.141 244 V HA 0.791 4.911 4.120 0.000 0.000 0.312 244 V C 0.251 176.404 176.094 0.098 0.000 1.157 244 V CA -0.833 61.582 62.300 0.193 0.000 1.041 244 V CB 1.804 33.685 31.823 0.097 0.000 1.071 244 V HN 0.445 nan 8.190 nan 0.000 0.441 245 T N -1.322 113.297 114.554 0.109 0.000 2.882 245 T HA 0.441 4.791 4.350 0.000 0.000 0.287 245 T C -1.588 173.022 174.700 -0.149 0.000 1.014 245 T CA -1.488 60.719 62.100 0.178 0.000 1.049 245 T CB 1.068 70.201 68.868 0.443 0.000 1.001 245 T HN 0.699 nan 8.240 nan 0.000 0.525 246 P HA -0.030 nan 4.420 nan 0.000 0.234 246 P C 0.186 176.898 177.300 -0.980 0.000 1.162 246 P CA 0.876 63.303 63.100 -1.121 0.000 0.759 246 P CB -0.032 31.043 31.700 -1.041 0.000 0.813 247 W N -0.674 120.508 121.300 -0.196 0.000 3.015 247 W HA 0.378 5.038 4.660 -0.000 0.000 0.429 247 W C 1.000 177.447 176.519 -0.119 0.000 0.976 247 W CA -0.044 57.223 57.345 -0.129 0.000 2.086 247 W CB -0.313 29.101 29.460 -0.077 0.000 1.125 247 W HN 0.136 nan 8.180 nan 0.000 0.721 248 G N 1.024 109.812 108.800 -0.020 0.000 2.205 248 G HA2 -0.355 3.605 3.960 0.000 0.000 0.269 248 G HA3 -0.355 3.605 3.960 0.000 0.000 0.269 248 G C 0.257 175.186 174.900 0.049 0.000 0.977 248 G CA 0.510 45.600 45.100 -0.017 0.000 0.652 248 G HN 0.071 nan 8.290 nan 0.000 0.539 249 V N 3.511 123.491 119.914 0.111 0.000 2.585 249 V HA 0.295 4.415 4.120 0.000 0.000 0.296 249 V C 1.062 177.214 176.094 0.097 0.000 1.035 249 V CA -0.072 62.287 62.300 0.098 0.000 1.084 249 V CB 1.285 33.172 31.823 0.107 0.000 0.953 249 V HN 0.591 nan 8.190 nan 0.000 0.483 250 Q N 3.609 123.457 119.800 0.079 0.000 2.417 250 Q HA 0.447 4.787 4.340 0.000 0.000 0.241 250 Q C -0.171 175.890 176.000 0.101 0.000 1.008 250 Q CA -0.252 55.607 55.803 0.093 0.000 0.901 250 Q CB 0.706 29.488 28.738 0.074 0.000 1.259 250 Q HN 0.696 nan 8.270 nan 0.000 0.489 251 T N 0.045 114.672 114.554 0.122 0.000 2.645 251 T HA 0.403 4.753 4.350 0.000 0.000 0.273 251 T C -0.690 174.073 174.700 0.104 0.000 0.960 251 T CA -0.791 61.380 62.100 0.119 0.000 1.051 251 T CB 0.670 69.631 68.868 0.155 0.000 1.366 251 T HN 0.623 nan 8.240 nan 0.000 0.536 252 K N 0.625 121.080 120.400 0.093 0.000 3.239 252 K HA -0.003 4.317 4.320 0.000 0.000 0.270 252 K C 0.078 176.714 176.600 0.059 0.000 1.083 252 K CA 1.156 57.488 56.287 0.075 0.000 0.782 252 K CB -1.744 30.808 32.500 0.087 0.000 1.290 252 K HN 1.561 nan 8.250 nan 0.000 0.474 253 G N 0.676 109.506 108.800 0.050 0.000 2.898 253 G HA2 -0.179 3.781 3.960 0.000 0.000 0.267 253 G HA3 -0.179 3.781 3.960 0.000 0.000 0.267 253 G C 0.082 175.005 174.900 0.039 0.000 1.061 253 G CA 0.061 45.184 45.100 0.039 0.000 1.230 253 G HN 0.269 nan 8.290 nan 0.000 0.569 254 K N 0.156 120.578 120.400 0.036 0.000 2.517 254 K HA 0.195 4.515 4.320 0.000 0.000 0.210 254 K C 1.753 178.365 176.600 0.021 0.000 1.166 254 K CA 0.495 56.800 56.287 0.030 0.000 1.030 254 K CB 0.131 32.653 32.500 0.036 0.000 0.974 254 K HN 0.586 nan 8.250 nan 0.000 0.585 255 K N -0.900 119.511 120.400 0.019 0.000 6.796 255 K HA -0.333 3.987 4.320 0.000 0.000 0.469 255 K C 0.743 177.347 176.600 0.008 0.000 0.368 255 K CA 2.679 58.974 56.287 0.013 0.000 1.945 255 K CB -1.758 30.749 32.500 0.011 0.000 0.693 255 K HN 0.381 nan 8.250 nan 0.000 0.773 256 T N -1.502 113.055 114.554 0.005 0.000 11.377 256 T HA -0.363 3.987 4.350 0.000 0.000 0.415 256 T C 0.425 175.122 174.700 -0.006 0.000 1.474 256 T CA 1.955 64.054 62.100 -0.002 0.000 2.441 256 T CB -1.335 67.530 68.868 -0.005 0.000 2.870 256 T HN 0.485 nan 8.240 nan 0.000 0.977 257 R N 2.314 122.813 120.500 -0.003 0.000 2.545 257 R HA 0.239 4.579 4.340 0.000 0.000 0.269 257 R C -0.142 176.155 176.300 -0.003 0.000 0.970 257 R CA 1.573 57.671 56.100 -0.002 0.000 1.096 257 R CB -0.356 29.945 30.300 0.002 0.000 0.889 257 R HN 0.729 nan 8.270 nan 0.000 0.422 258 S N 2.436 118.134 115.700 -0.003 0.000 2.705 258 S HA 0.144 4.614 4.470 0.000 0.000 0.163 258 S C -0.460 174.140 174.600 -0.001 0.000 0.785 258 S CA -0.667 57.531 58.200 -0.004 0.000 0.990 258 S CB 0.041 63.236 63.200 -0.008 0.000 1.526 258 S HN 0.743 nan 8.310 nan 0.000 0.434 259 N N 2.275 120.977 118.700 0.004 0.000 2.684 259 N HA 0.283 5.023 4.740 0.000 0.000 0.220 259 N C 0.913 176.429 175.510 0.009 0.000 1.037 259 N CA 0.928 53.984 53.050 0.011 0.000 0.975 259 N CB 0.050 38.551 38.487 0.024 0.000 1.426 259 N HN 0.641 nan 8.380 nan 0.000 0.450 260 K N -0.458 119.944 120.400 0.004 0.000 7.382 260 K HA -0.309 4.011 4.320 0.000 0.000 0.476 260 K C 1.496 178.095 176.600 -0.001 0.000 0.371 260 K CA 1.849 58.132 56.287 -0.006 0.000 1.942 260 K CB -1.032 31.464 32.500 -0.007 0.000 0.717 260 K HN 0.156 nan 8.250 nan 0.000 0.835 261 R N 1.265 121.775 120.500 0.016 0.000 2.105 261 R HA -0.108 4.232 4.340 0.000 0.000 0.239 261 R C 1.869 178.217 176.300 0.079 0.000 1.135 261 R CA 2.289 58.411 56.100 0.036 0.000 0.967 261 R CB -0.139 30.185 30.300 0.040 0.000 0.861 261 R HN 0.584 nan 8.270 nan 0.000 0.442 262 T N -3.397 111.213 114.554 0.094 0.000 3.085 262 T HA 0.111 4.461 4.350 0.000 0.000 0.264 262 T C 0.692 175.460 174.700 0.113 0.000 1.019 262 T CA -0.191 62.026 62.100 0.195 0.000 0.910 262 T CB 0.406 69.390 68.868 0.192 0.000 1.059 262 T HN -0.010 nan 8.240 nan 0.000 0.542 263 D N 2.157 122.567 120.400 0.018 0.000 2.172 263 D HA -0.120 4.520 4.640 0.000 0.000 0.196 263 D C 1.908 178.155 176.300 -0.087 0.000 0.999 263 D CA 1.071 55.057 54.000 -0.023 0.000 0.856 263 D CB -0.057 40.720 40.800 -0.038 0.000 0.934 263 D HN 0.457 nan 8.370 nan 0.000 0.453 264 K N -0.059 120.210 120.400 -0.220 0.000 1.971 264 K HA -0.179 4.141 4.320 0.000 0.000 0.221 264 K C 2.088 178.466 176.600 -0.371 0.000 1.050 264 K CA 1.368 57.406 56.287 -0.415 0.000 0.967 264 K CB -0.535 31.505 32.500 -0.767 0.000 0.733 264 K HN 0.154 nan 8.250 nan 0.000 0.445 265 F N 1.015 120.893 119.950 -0.120 0.000 2.323 265 F HA -0.141 4.386 4.527 0.000 0.000 0.301 265 F C 1.086 176.838 175.800 -0.079 0.000 1.060 265 F CA -0.073 57.847 58.000 -0.133 0.000 1.398 265 F CB -0.428 38.505 39.000 -0.111 0.000 1.075 265 F HN 0.021 nan 8.300 nan 0.000 0.540 266 I N -0.261 120.357 120.570 0.080 0.000 2.471 266 I HA -0.021 4.149 4.170 0.000 0.000 0.286 266 I C 0.902 177.022 176.117 0.005 0.000 1.079 266 I CA 0.244 61.571 61.300 0.044 0.000 1.398 266 I CB 1.102 39.119 38.000 0.028 0.000 1.403 266 I HN -0.168 nan 8.210 nan 0.000 0.530 267 V N 5.954 125.875 119.914 0.013 0.000 3.151 267 V HA 0.310 4.430 4.120 0.000 0.000 0.241 267 V C 0.669 176.766 176.094 0.004 0.000 1.173 267 V CA 0.338 62.639 62.300 0.001 0.000 1.154 267 V CB 0.159 31.988 31.823 0.010 0.000 0.898 267 V HN 0.674 nan 8.190 nan 0.000 0.473 268 R N 0.717 121.224 120.500 0.012 0.000 2.548 268 R HA 0.375 4.715 4.340 0.000 0.000 0.280 268 R C -1.147 175.162 176.300 0.014 0.000 1.061 268 R CA -0.629 55.477 56.100 0.011 0.000 0.915 268 R CB 1.807 32.115 30.300 0.013 0.000 1.210 268 R HN 0.059 nan 8.270 nan 0.000 0.442 269 R N 2.424 122.931 120.500 0.011 0.000 2.582 269 R HA 0.190 4.530 4.340 0.000 0.000 0.271 269 R C 0.092 176.399 176.300 0.012 0.000 1.078 269 R CA -0.415 55.692 56.100 0.011 0.000 1.127 269 R CB 0.555 30.860 30.300 0.008 0.000 1.038 269 R HN 0.705 nan 8.270 nan 0.000 0.500 270 R N 0.184 120.691 120.500 0.011 0.000 2.784 270 R HA 0.223 4.563 4.340 0.000 0.000 0.266 270 R C -0.420 175.886 176.300 0.010 0.000 1.044 270 R CA -0.051 56.056 56.100 0.011 0.000 1.151 270 R CB 0.354 30.659 30.300 0.008 0.000 1.037 270 R HN 0.392 nan 8.270 nan 0.000 0.478 271 S N 0.000 115.706 115.700 0.010 0.000 2.498 271 S HA 0.000 4.470 4.470 0.000 0.000 0.327 271 S CA 0.000 58.206 58.200 0.010 0.000 1.107 271 S CB 0.000 63.206 63.200 0.011 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517