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 2ekq_1_C DATA FIRST_RESID 2 DATA SEQUENCE ERKALVTGGS RGIGRAIAEA LVARGYRVAI ASRNPEEAAQ SLGAVPLPTD DATA SEQUENCE LEKDDPKGLV KRALEALGGL HVLVHAAAVN VRKPALELSY EEWRRVLYLH DATA SEQUENCE LDVAFLLAQA AAPHMAEAGW GRVLFIGSVT TFTAGGPVPI PAYTTAKTAL DATA SEQUENCE LGLTRALAKE WARLGIRVNL LCPGYVETEF TLPLRQNPEL YEPITARIPM DATA SEQUENCE GRWARPEEIA RVAAVLCGDE AEYLTGQAVA VDGGFLAY 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.432 176.600 -0.281 0.000 1.382 2 E CA 0.000 56.306 56.400 -0.157 0.000 0.976 2 E CB 0.000 29.585 29.700 -0.192 0.000 0.812 3 R N 1.825 122.049 120.500 -0.461 0.000 2.410 3 R HA 0.394 4.734 4.340 -0.000 0.000 0.288 3 R C -0.480 175.714 176.300 -0.177 0.000 1.051 3 R CA -0.330 55.418 56.100 -0.587 0.000 1.021 3 R CB 0.966 30.511 30.300 -1.258 0.000 1.032 3 R HN -0.150 nan 8.270 nan 0.000 0.481 4 K N 1.137 121.644 120.400 0.178 0.000 2.213 4 K HA 0.531 4.851 4.320 -0.000 0.000 0.270 4 K C -0.656 175.993 176.600 0.082 0.000 1.002 4 K CA -0.352 55.983 56.287 0.081 0.000 0.868 4 K CB 2.055 34.562 32.500 0.012 0.000 1.093 4 K HN 0.711 nan 8.250 nan 0.000 0.454 5 A N 2.521 125.401 122.820 0.101 0.000 2.401 5 A HA 0.763 5.083 4.320 -0.000 0.000 0.310 5 A C -1.676 175.956 177.584 0.080 0.000 1.075 5 A CA -0.738 51.375 52.037 0.127 0.000 0.746 5 A CB 1.005 20.148 19.000 0.240 0.000 1.277 5 A HN 0.550 nan 8.150 nan 0.000 0.425 6 L N 2.430 123.690 121.223 0.062 0.000 2.333 6 L HA 0.761 5.101 4.340 -0.000 0.000 0.280 6 L C -1.356 175.546 176.870 0.054 0.000 1.004 6 L CA -0.342 54.523 54.840 0.041 0.000 0.820 6 L CB 1.849 43.918 42.059 0.016 0.000 1.247 6 L HN 0.401 nan 8.230 nan 0.000 0.416 7 V N 3.777 123.722 119.914 0.051 0.000 2.407 7 V HA 0.499 4.619 4.120 -0.000 0.000 0.291 7 V C 0.222 176.346 176.094 0.049 0.000 1.018 7 V CA -0.318 62.014 62.300 0.054 0.000 0.842 7 V CB 1.766 33.617 31.823 0.046 0.000 0.996 7 V HN 0.900 nan 8.190 nan 0.000 0.426 8 T N 0.816 115.414 114.554 0.074 0.000 2.913 8 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 8 T C 1.098 175.809 174.700 0.019 0.000 1.008 8 T CA 0.380 62.524 62.100 0.074 0.000 1.067 8 T CB 1.419 70.397 68.868 0.185 0.000 0.996 8 T HN 1.933 nan 8.240 nan 0.000 0.513 9 G N 0.976 109.773 108.800 -0.005 0.000 2.249 9 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.273 9 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.273 9 G C 0.832 175.719 174.900 -0.021 0.000 1.036 9 G CA 0.135 45.211 45.100 -0.040 0.000 0.824 9 G HN 1.469 nan 8.290 nan 0.000 0.504 10 G N -0.267 108.533 108.800 -0.000 0.000 2.920 10 G HA2 0.319 4.279 3.960 -0.000 0.000 0.208 10 G HA3 0.319 4.279 3.960 -0.000 0.000 0.208 10 G C 1.536 176.442 174.900 0.009 0.000 1.159 10 G CA 1.419 46.524 45.100 0.007 0.000 0.784 10 G HN 1.450 nan 8.290 nan 0.000 0.535 11 S N -0.969 114.735 115.700 0.007 0.000 2.524 11 S HA 0.389 4.859 4.470 -0.000 0.000 0.215 11 S C 0.883 175.491 174.600 0.014 0.000 0.986 11 S CA -0.525 57.682 58.200 0.011 0.000 0.911 11 S CB 0.673 63.880 63.200 0.011 0.000 0.805 11 S HN 0.302 nan 8.310 nan 0.000 0.501 12 R N -0.576 119.931 120.500 0.012 0.000 2.764 12 R HA 0.603 4.943 4.340 -0.000 0.000 0.270 12 R C 0.843 177.156 176.300 0.022 0.000 1.014 12 R CA -0.465 55.648 56.100 0.021 0.000 0.904 12 R CB 0.725 31.042 30.300 0.028 0.000 1.236 12 R HN 0.212 nan 8.270 nan 0.000 0.466 13 G N 1.375 110.200 108.800 0.040 0.000 2.652 13 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.318 13 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.318 13 G C 0.935 175.857 174.900 0.036 0.000 1.295 13 G CA 0.753 45.884 45.100 0.052 0.000 0.999 13 G HN 0.588 nan 8.290 nan 0.000 0.548 14 I N 1.621 122.209 120.570 0.029 0.000 2.226 14 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 14 I C 3.154 179.274 176.117 0.005 0.000 1.100 14 I CA 1.841 63.152 61.300 0.018 0.000 1.374 14 I CB -0.888 37.118 38.000 0.009 0.000 1.057 14 I HN 0.625 nan 8.210 nan 0.000 0.413 15 G N 0.726 109.519 108.800 -0.011 0.000 2.446 15 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 15 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 15 G C 1.774 176.677 174.900 0.005 0.000 1.168 15 G CA 0.961 46.056 45.100 -0.009 0.000 0.771 15 G HN 0.307 nan 8.290 nan 0.000 0.551 16 R N 0.572 121.076 120.500 0.008 0.000 2.081 16 R HA 0.054 4.394 4.340 -0.000 0.000 0.235 16 R C 2.840 179.148 176.300 0.013 0.000 1.131 16 R CA 1.508 57.615 56.100 0.013 0.000 0.960 16 R CB -0.409 29.900 30.300 0.016 0.000 0.856 16 R HN 0.284 nan 8.270 nan 0.000 0.436 17 A N 0.995 123.824 122.820 0.015 0.000 1.933 17 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 17 A C 2.141 179.729 177.584 0.006 0.000 1.175 17 A CA 1.387 53.432 52.037 0.014 0.000 0.628 17 A CB -0.456 18.556 19.000 0.020 0.000 0.814 17 A HN 0.377 nan 8.150 nan 0.000 0.444 18 I N -0.390 120.185 120.570 0.007 0.000 2.252 18 I HA -0.251 3.918 4.170 -0.000 0.000 0.245 18 I C 2.981 179.099 176.117 0.001 0.000 1.102 18 I CA 0.967 62.269 61.300 0.003 0.000 1.385 18 I CB -0.376 37.631 38.000 0.011 0.000 1.064 18 I HN 0.358 nan 8.210 nan 0.000 0.414 19 A N 0.494 123.321 122.820 0.011 0.000 1.908 19 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 19 A C 2.290 179.877 177.584 0.004 0.000 1.181 19 A CA 2.134 54.181 52.037 0.017 0.000 0.627 19 A CB -0.679 18.334 19.000 0.022 0.000 0.818 19 A HN 0.519 nan 8.150 nan 0.000 0.445 20 E N -0.187 120.013 120.200 -0.000 0.000 2.077 20 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 20 E C 2.052 178.636 176.600 -0.026 0.000 0.989 20 E CA 1.098 57.494 56.400 -0.007 0.000 0.800 20 E CB -0.283 29.416 29.700 -0.001 0.000 0.746 20 E HN 0.528 nan 8.360 nan 0.000 0.452 21 A N 0.836 123.635 122.820 -0.035 0.000 1.930 21 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 21 A C 2.169 179.677 177.584 -0.127 0.000 1.175 21 A CA 1.013 53.013 52.037 -0.063 0.000 0.627 21 A CB -0.513 18.456 19.000 -0.051 0.000 0.815 21 A HN 0.322 nan 8.150 nan 0.000 0.443 22 L N -0.729 120.415 121.223 -0.131 0.000 2.109 22 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 22 L C 2.458 179.217 176.870 -0.185 0.000 1.086 22 L CA 0.759 55.444 54.840 -0.259 0.000 0.760 22 L CB -0.539 41.464 42.059 -0.094 0.000 0.910 22 L HN 0.225 nan 8.230 nan 0.000 0.437 23 V N 0.376 120.257 119.914 -0.055 0.000 2.407 23 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 23 V C 2.741 178.817 176.094 -0.031 0.000 1.055 23 V CA 1.729 64.025 62.300 -0.007 0.000 1.049 23 V CB -0.766 31.062 31.823 0.008 0.000 0.662 23 V HN 0.473 nan 8.190 nan 0.000 0.455 24 A N -0.520 122.265 122.820 -0.057 0.000 2.070 24 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 24 A C 2.276 179.817 177.584 -0.072 0.000 1.159 24 A CA 1.346 53.351 52.037 -0.052 0.000 0.656 24 A CB -0.454 18.516 19.000 -0.050 0.000 0.800 24 A HN 0.497 nan 8.150 nan 0.000 0.453 25 R N -1.617 118.796 120.500 -0.144 0.000 2.317 25 R HA 0.192 4.532 4.340 -0.000 0.000 0.208 25 R C 1.140 177.422 176.300 -0.031 0.000 0.914 25 R CA 0.558 56.556 56.100 -0.168 0.000 1.060 25 R CB -0.006 30.033 30.300 -0.436 0.000 1.015 25 R HN 0.669 nan 8.270 nan 0.000 0.498 26 G N 0.099 108.914 108.800 0.025 0.000 2.157 26 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 26 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 26 G C -0.262 174.784 174.900 0.243 0.000 0.979 26 G CA -0.291 44.875 45.100 0.110 0.000 0.650 26 G HN 0.162 nan 8.290 nan 0.000 0.529 27 Y N 0.231 120.526 120.300 -0.008 0.000 2.301 27 Y HA 0.549 5.099 4.550 -0.000 0.000 0.328 27 Y C 1.177 177.083 175.900 0.009 0.000 1.242 27 Y CA -1.514 56.587 58.100 0.001 0.000 1.323 27 Y CB 0.596 39.070 38.460 0.024 0.000 1.266 27 Y HN 0.202 nan 8.280 nan 0.000 0.527 28 R N 2.042 122.633 120.500 0.152 0.000 2.196 28 R HA 0.534 4.874 4.340 -0.000 0.000 0.340 28 R C -1.643 174.716 176.300 0.099 0.000 1.043 28 R CA -0.254 55.899 56.100 0.088 0.000 0.883 28 R CB 0.132 30.457 30.300 0.042 0.000 1.078 28 R HN 0.485 nan 8.270 nan 0.000 0.462 29 V N 3.225 123.193 119.914 0.089 0.000 2.581 29 V HA 0.667 4.787 4.120 -0.000 0.000 0.303 29 V C -0.199 175.923 176.094 0.047 0.000 1.041 29 V CA -0.862 61.487 62.300 0.081 0.000 0.907 29 V CB 1.700 33.574 31.823 0.085 0.000 0.994 29 V HN 0.887 nan 8.190 nan 0.000 0.442 30 A N 5.535 128.379 122.820 0.040 0.000 2.330 30 A HA 0.903 5.223 4.320 -0.000 0.000 0.313 30 A C -0.660 176.940 177.584 0.026 0.000 1.124 30 A CA -0.568 51.483 52.037 0.023 0.000 0.774 30 A CB 0.955 19.960 19.000 0.009 0.000 1.198 30 A HN 0.989 nan 8.150 nan 0.000 0.465 31 I N 0.000 120.583 120.570 0.021 0.000 2.441 31 I HA 0.870 5.040 4.170 -0.000 0.000 0.295 31 I C -0.016 176.111 176.117 0.017 0.000 0.994 31 I CA -0.833 60.480 61.300 0.021 0.000 1.144 31 I CB 2.132 40.144 38.000 0.020 0.000 1.314 31 I HN 0.580 nan 8.210 nan 0.000 0.445 32 A N 4.654 127.486 122.820 0.019 0.000 2.342 32 A HA 0.922 5.242 4.320 -0.000 0.000 0.323 32 A C -0.209 177.384 177.584 0.015 0.000 1.125 32 A CA -0.007 52.041 52.037 0.017 0.000 0.785 32 A CB 1.051 20.063 19.000 0.020 0.000 1.221 32 A HN 1.157 nan 8.150 nan 0.000 0.463 33 S N 1.560 117.267 115.700 0.013 0.000 2.643 33 S HA 0.398 4.868 4.470 -0.000 0.000 0.266 33 S C 0.354 174.961 174.600 0.012 0.000 1.130 33 S CA -0.744 57.462 58.200 0.010 0.000 0.817 33 S CB 0.589 63.793 63.200 0.007 0.000 1.107 33 S HN 0.638 nan 8.310 nan 0.000 0.471 34 R N 0.667 121.175 120.500 0.012 0.000 2.115 34 R HA 0.127 4.467 4.340 -0.000 0.000 0.230 34 R C -0.170 176.137 176.300 0.013 0.000 1.111 34 R CA 1.084 57.193 56.100 0.014 0.000 0.976 34 R CB -0.284 30.026 30.300 0.016 0.000 0.870 34 R HN 0.598 nan 8.270 nan 0.000 0.445 35 N N 0.025 118.733 118.700 0.012 0.000 2.725 35 N HA 0.113 4.853 4.740 -0.000 0.000 0.248 35 N C -2.324 173.193 175.510 0.011 0.000 1.402 35 N CA -0.801 52.257 53.050 0.012 0.000 0.766 35 N CB 1.780 40.275 38.487 0.013 0.000 1.223 35 N HN 0.073 nan 8.380 nan 0.000 0.515 36 P HA 0.092 nan 4.420 nan 0.000 0.251 36 P C 0.639 177.945 177.300 0.010 0.000 1.223 36 P CA 0.444 63.551 63.100 0.010 0.000 0.796 36 P CB 0.899 32.605 31.700 0.010 0.000 1.068 37 E N 1.404 121.609 120.200 0.009 0.000 2.048 37 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 37 E C 2.072 178.677 176.600 0.008 0.000 1.021 37 E CA 1.718 58.123 56.400 0.008 0.000 0.825 37 E CB -0.965 28.739 29.700 0.007 0.000 0.756 37 E HN 0.449 nan 8.360 nan 0.000 0.454 38 E N -0.060 120.145 120.200 0.009 0.000 2.058 38 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 38 E C 1.981 178.587 176.600 0.010 0.000 0.997 38 E CA 1.258 57.663 56.400 0.009 0.000 0.801 38 E CB -0.176 29.530 29.700 0.009 0.000 0.746 38 E HN 0.248 nan 8.360 nan 0.000 0.450 39 A N 1.110 123.936 122.820 0.011 0.000 1.898 39 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 39 A C 2.411 180.002 177.584 0.011 0.000 1.181 39 A CA 1.762 53.806 52.037 0.012 0.000 0.620 39 A CB -0.809 18.198 19.000 0.013 0.000 0.819 39 A HN 0.434 nan 8.150 nan 0.000 0.442 40 A N -0.816 122.011 122.820 0.011 0.000 1.908 40 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 40 A C 2.169 179.759 177.584 0.010 0.000 1.181 40 A CA 2.105 54.149 52.037 0.011 0.000 0.627 40 A CB -0.525 18.481 19.000 0.010 0.000 0.818 40 A HN 0.580 nan 8.150 nan 0.000 0.445 41 Q N -0.502 119.303 119.800 0.009 0.000 2.187 41 Q HA -0.068 4.272 4.340 -0.000 0.000 0.199 41 Q C 2.190 178.194 176.000 0.008 0.000 0.957 41 Q CA 1.644 57.452 55.803 0.008 0.000 0.857 41 Q CB -0.246 28.496 28.738 0.006 0.000 0.929 41 Q HN 0.608 nan 8.270 nan 0.000 0.453 42 S N -0.785 114.920 115.700 0.008 0.000 2.383 42 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 42 S C 1.648 176.253 174.600 0.008 0.000 1.026 42 S CA 0.933 59.138 58.200 0.008 0.000 0.981 42 S CB -0.130 63.075 63.200 0.009 0.000 0.818 42 S HN 0.516 nan 8.310 nan 0.000 0.472 43 L N 0.360 121.589 121.223 0.010 0.000 2.341 43 L HA 0.269 4.609 4.340 -0.000 0.000 0.214 43 L C 1.538 178.415 176.870 0.011 0.000 1.115 43 L CA 0.468 55.314 54.840 0.010 0.000 0.820 43 L CB -0.514 41.552 42.059 0.012 0.000 0.944 43 L HN 0.574 nan 8.230 nan 0.000 0.452 44 G N 0.705 109.512 108.800 0.012 0.000 2.303 44 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.260 44 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.260 44 G C -0.061 174.849 174.900 0.017 0.000 1.106 44 G CA 0.063 45.171 45.100 0.013 0.000 0.900 44 G HN 0.515 nan 8.290 nan 0.000 0.495 45 A N -1.004 121.826 122.820 0.017 0.000 2.435 45 A HA 0.925 5.245 4.320 -0.000 0.000 0.296 45 A C 0.056 177.650 177.584 0.015 0.000 1.147 45 A CA -0.410 51.639 52.037 0.020 0.000 0.775 45 A CB 1.864 20.878 19.000 0.024 0.000 1.340 45 A HN 1.280 nan 8.150 nan 0.000 0.427 46 V N 3.073 122.996 119.914 0.015 0.000 2.432 46 V HA 0.336 4.456 4.120 -0.000 0.000 0.271 46 V C -2.022 174.077 176.094 0.008 0.000 1.046 46 V CA -1.063 61.242 62.300 0.008 0.000 0.945 46 V CB 0.983 32.808 31.823 0.004 0.000 0.992 46 V HN 0.764 nan 8.190 nan 0.000 0.471 47 P HA 0.328 nan 4.420 nan 0.000 0.286 47 P C -0.959 176.343 177.300 0.004 0.000 1.269 47 P CA -0.237 62.867 63.100 0.006 0.000 0.787 47 P CB 1.189 32.893 31.700 0.006 0.000 0.920 48 L N 5.261 126.487 121.223 0.005 0.000 2.470 48 L HA 0.330 4.670 4.340 -0.000 0.000 0.253 48 L C -2.445 174.429 176.870 0.006 0.000 1.163 48 L CA -2.312 52.530 54.840 0.003 0.000 0.932 48 L CB 1.747 43.807 42.059 0.001 0.000 1.213 48 L HN 0.086 nan 8.230 nan 0.000 0.485 49 P HA 0.069 nan 4.420 nan 0.000 0.263 49 P C -0.231 177.074 177.300 0.009 0.000 1.195 49 P CA 0.636 63.740 63.100 0.008 0.000 0.762 49 P CB 0.918 32.623 31.700 0.007 0.000 0.799 50 T N 1.701 116.262 114.554 0.012 0.000 2.886 50 T HA 0.231 4.581 4.350 -0.000 0.000 0.330 50 T C -2.101 172.611 174.700 0.020 0.000 1.488 50 T CA -0.648 61.461 62.100 0.015 0.000 1.054 50 T CB 0.987 69.864 68.868 0.015 0.000 1.348 50 T HN 0.189 nan 8.240 nan 0.000 0.489 51 D N 3.946 124.361 120.400 0.025 0.000 2.472 51 D HA 0.254 4.894 4.640 -0.000 0.000 0.234 51 D C 1.333 177.661 176.300 0.046 0.000 1.088 51 D CA -0.417 53.602 54.000 0.031 0.000 0.882 51 D CB 0.699 41.517 40.800 0.030 0.000 1.037 51 D HN 0.537 nan 8.370 nan 0.000 0.520 52 L N 2.589 123.839 121.223 0.045 0.000 2.349 52 L HA -0.113 4.227 4.340 -0.000 0.000 0.220 52 L C 1.712 178.648 176.870 0.110 0.000 1.130 52 L CA 1.021 55.895 54.840 0.058 0.000 0.791 52 L CB 0.171 42.258 42.059 0.047 0.000 0.918 52 L HN 0.426 nan 8.230 nan 0.000 0.444 53 E N -0.734 119.536 120.200 0.117 0.000 2.371 53 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 53 E C 1.308 178.008 176.600 0.166 0.000 1.012 53 E CA 0.395 56.911 56.400 0.194 0.000 0.860 53 E CB 0.386 30.156 29.700 0.116 0.000 0.811 53 E HN 0.333 nan 8.360 nan 0.000 0.502 54 K N 0.094 120.555 120.400 0.101 0.000 2.502 54 K HA 0.165 4.485 4.320 -0.000 0.000 0.211 54 K C -0.212 176.420 176.600 0.053 0.000 1.259 54 K CA 0.166 56.483 56.287 0.051 0.000 0.983 54 K CB 0.973 33.487 32.500 0.024 0.000 1.054 54 K HN -0.036 nan 8.250 nan 0.000 0.572 55 D N 1.908 122.348 120.400 0.067 0.000 2.193 55 D HA 0.064 4.704 4.640 -0.000 0.000 0.249 55 D C -0.567 175.773 176.300 0.066 0.000 1.034 55 D CA -0.298 53.733 54.000 0.050 0.000 0.902 55 D CB 1.356 42.177 40.800 0.035 0.000 1.182 55 D HN -0.097 nan 8.370 nan 0.000 0.436 56 D N 1.530 121.960 120.400 0.050 0.000 2.412 56 D HA 0.035 4.675 4.640 -0.000 0.000 0.257 56 D C -1.571 174.748 176.300 0.030 0.000 1.217 56 D CA -1.128 52.903 54.000 0.052 0.000 0.897 56 D CB 1.069 41.889 40.800 0.034 0.000 1.132 56 D HN -0.034 nan 8.370 nan 0.000 0.493 57 P HA -0.229 nan 4.420 nan 0.000 0.216 57 P C 1.012 178.292 177.300 -0.032 0.000 1.157 57 P CA 1.860 64.945 63.100 -0.025 0.000 0.880 57 P CB -0.002 31.659 31.700 -0.066 0.000 0.791 58 K N -0.779 119.605 120.400 -0.027 0.000 2.283 58 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 58 K C 2.172 178.765 176.600 -0.012 0.000 1.048 58 K CA 1.686 57.957 56.287 -0.027 0.000 0.948 58 K CB -1.321 31.163 32.500 -0.027 0.000 0.742 58 K HN 0.057 nan 8.250 nan 0.000 0.458 59 G N 1.774 110.570 108.800 -0.006 0.000 2.408 59 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 59 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 59 G C 1.414 176.307 174.900 -0.011 0.000 1.150 59 G CA 0.651 45.748 45.100 -0.005 0.000 0.776 59 G HN 0.282 nan 8.290 nan 0.000 0.542 60 L N 0.874 122.090 121.223 -0.012 0.000 2.093 60 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 60 L C 2.816 179.671 176.870 -0.025 0.000 1.085 60 L CA 1.335 56.166 54.840 -0.015 0.000 0.755 60 L CB -0.465 41.586 42.059 -0.013 0.000 0.904 60 L HN 0.062 nan 8.230 nan 0.000 0.435 61 V N -0.015 119.883 119.914 -0.028 0.000 2.407 61 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 61 V C 2.659 178.719 176.094 -0.057 0.000 1.055 61 V CA 2.073 64.353 62.300 -0.033 0.000 1.049 61 V CB -0.714 31.103 31.823 -0.010 0.000 0.662 61 V HN 0.538 nan 8.190 nan 0.000 0.455 62 K N 0.096 120.472 120.400 -0.039 0.000 2.057 62 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 62 K C 2.391 178.950 176.600 -0.070 0.000 1.049 62 K CA 1.459 57.713 56.287 -0.056 0.000 0.931 62 K CB -0.108 32.377 32.500 -0.025 0.000 0.714 62 K HN 0.344 nan 8.250 nan 0.000 0.440 63 R N -0.054 120.418 120.500 -0.047 0.000 2.081 63 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 63 R C 2.387 178.655 176.300 -0.053 0.000 1.131 63 R CA 1.300 57.375 56.100 -0.042 0.000 0.960 63 R CB -0.331 29.953 30.300 -0.026 0.000 0.856 63 R HN 0.250 nan 8.270 nan 0.000 0.436 64 A N 1.155 123.940 122.820 -0.059 0.000 1.898 64 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 64 A C 2.084 179.608 177.584 -0.100 0.000 1.181 64 A CA 1.021 53.020 52.037 -0.063 0.000 0.620 64 A CB -0.472 18.496 19.000 -0.053 0.000 0.819 64 A HN 0.244 nan 8.150 nan 0.000 0.442 65 L N 0.311 121.442 121.223 -0.154 0.000 2.042 65 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 65 L C 2.200 178.973 176.870 -0.162 0.000 1.076 65 L CA 2.545 57.246 54.840 -0.231 0.000 0.749 65 L CB -0.592 41.230 42.059 -0.395 0.000 0.893 65 L HN 0.543 nan 8.230 nan 0.000 0.432 66 E N -0.550 119.578 120.200 -0.120 0.000 2.106 66 E HA -0.137 4.212 4.350 -0.000 0.000 0.192 66 E C 2.106 178.668 176.600 -0.063 0.000 0.984 66 E CA 0.975 57.325 56.400 -0.084 0.000 0.806 66 E CB -0.295 29.367 29.700 -0.063 0.000 0.750 66 E HN 0.649 nan 8.360 nan 0.000 0.458 67 A N 0.848 123.634 122.820 -0.057 0.000 2.016 67 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 67 A C 2.029 179.590 177.584 -0.039 0.000 1.162 67 A CA 0.730 52.743 52.037 -0.040 0.000 0.662 67 A CB -0.146 18.836 19.000 -0.030 0.000 0.812 67 A HN 0.113 nan 8.150 nan 0.000 0.450 68 L N -1.806 119.385 121.223 -0.053 0.000 2.590 68 L HA 0.267 4.607 4.340 -0.000 0.000 0.227 68 L C 1.557 178.392 176.870 -0.058 0.000 1.099 68 L CA 0.502 55.314 54.840 -0.047 0.000 0.872 68 L CB -0.006 42.024 42.059 -0.048 0.000 1.088 68 L HN 0.507 nan 8.230 nan 0.000 0.479 69 G N 0.518 109.271 108.800 -0.078 0.000 2.176 69 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.252 69 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.252 69 G C 0.409 175.245 174.900 -0.106 0.000 1.024 69 G CA 0.115 45.167 45.100 -0.078 0.000 0.755 69 G HN 0.778 nan 8.290 nan 0.000 0.507 70 G N -1.961 106.743 108.800 -0.161 0.000 2.356 70 G HA2 0.578 4.538 3.960 -0.000 0.000 0.300 70 G HA3 0.578 4.538 3.960 -0.000 0.000 0.300 70 G C -1.851 172.873 174.900 -0.293 0.000 1.331 70 G CA -0.018 44.937 45.100 -0.241 0.000 0.905 70 G HN 1.644 nan 8.290 nan 0.000 0.587 71 L N 0.015 120.985 121.223 -0.422 0.000 2.639 71 L HA 0.699 5.039 4.340 -0.000 0.000 0.264 71 L C 0.081 176.731 176.870 -0.367 0.000 0.948 71 L CA -0.580 54.076 54.840 -0.306 0.000 0.912 71 L CB 1.577 43.521 42.059 -0.192 0.000 1.294 71 L HN 0.791 nan 8.230 nan 0.000 0.412 72 H N 3.333 122.425 119.070 0.037 0.000 2.927 72 H HA 0.458 5.014 4.556 -0.000 0.000 0.255 72 H C -0.450 174.961 175.328 0.138 0.000 0.974 72 H CA 0.405 56.534 56.048 0.135 0.000 1.199 72 H CB 1.410 31.285 29.762 0.188 0.000 1.447 72 H HN 0.254 nan 8.280 nan 0.000 0.467 73 V N 2.406 122.442 119.914 0.202 0.000 2.656 73 V HA 0.278 4.398 4.120 -0.000 0.000 0.307 73 V C -0.896 175.244 176.094 0.076 0.000 1.051 73 V CA -0.863 61.528 62.300 0.152 0.000 0.893 73 V CB 2.865 34.837 31.823 0.248 0.000 0.999 73 V HN 0.033 nan 8.190 nan 0.000 0.426 74 L N 5.859 127.097 121.223 0.026 0.000 2.376 74 L HA 0.822 5.162 4.340 -0.000 0.000 0.275 74 L C -1.057 175.812 176.870 -0.002 0.000 0.987 74 L CA -0.115 54.729 54.840 0.006 0.000 0.828 74 L CB 1.947 43.990 42.059 -0.027 0.000 1.249 74 L HN 0.437 nan 8.230 nan 0.000 0.409 75 V N 4.454 124.395 119.914 0.045 0.000 2.443 75 V HA 0.322 4.442 4.120 -0.000 0.000 0.293 75 V C -0.987 175.187 176.094 0.134 0.000 1.021 75 V CA -0.574 61.763 62.300 0.061 0.000 0.848 75 V CB 1.219 33.074 31.823 0.054 0.000 0.998 75 V HN 0.787 nan 8.190 nan 0.000 0.424 76 H N 4.520 123.623 119.070 0.056 0.000 2.741 76 H HA 0.628 5.184 4.556 -0.000 0.000 0.261 76 H C 0.511 175.863 175.328 0.039 0.000 1.365 76 H CA -0.209 55.880 56.048 0.069 0.000 1.266 76 H CB 1.104 30.965 29.762 0.164 0.000 1.485 76 H HN 0.681 nan 8.280 nan 0.000 0.529 77 A N 3.828 126.590 122.820 -0.097 0.000 2.465 77 A HA 0.555 4.875 4.320 -0.000 0.000 0.255 77 A C 1.068 178.499 177.584 -0.255 0.000 1.274 77 A CA 0.156 52.093 52.037 -0.166 0.000 0.920 77 A CB -0.328 18.632 19.000 -0.066 0.000 1.033 77 A HN 0.726 nan 8.150 nan 0.000 0.516 78 A N 0.263 122.868 122.820 -0.359 0.000 2.498 78 A HA 0.571 4.891 4.320 -0.000 0.000 0.239 78 A C 0.518 177.848 177.584 -0.423 0.000 1.068 78 A CA 0.621 52.474 52.037 -0.307 0.000 0.766 78 A CB -0.001 18.878 19.000 -0.202 0.000 1.003 78 A HN 1.471 nan 8.150 nan 0.000 0.497 79 A N 1.282 123.866 122.820 -0.393 0.000 2.401 79 A HA 0.796 5.116 4.320 -0.000 0.000 0.310 79 A C -0.672 176.709 177.584 -0.339 0.000 1.075 79 A CA -0.436 51.274 52.037 -0.545 0.000 0.746 79 A CB 1.702 20.030 19.000 -1.119 0.000 1.277 79 A HN 2.152 nan 8.150 nan 0.000 0.425 80 V N 1.694 121.572 119.914 -0.061 0.000 3.225 80 V HA 0.745 4.865 4.120 -0.000 0.000 0.293 80 V C -1.991 174.450 176.094 0.579 0.000 1.405 80 V CA -0.589 61.864 62.300 0.254 0.000 1.038 80 V CB 2.516 34.391 31.823 0.086 0.000 1.123 80 V HN 1.154 nan 8.190 nan 0.000 0.447 81 N N 1.777 120.737 118.700 0.435 0.000 2.859 81 N HA 0.632 5.372 4.740 -0.000 0.000 0.250 81 N C -2.032 173.571 175.510 0.155 0.000 1.341 81 N CA -0.165 53.070 53.050 0.309 0.000 0.881 81 N CB 2.439 41.020 38.487 0.158 0.000 1.516 81 N HN 0.467 nan 8.380 nan 0.000 0.503 82 V N 2.824 122.806 119.914 0.113 0.000 2.439 82 V HA 0.406 4.526 4.120 -0.000 0.000 0.277 82 V C -0.038 176.090 176.094 0.058 0.000 1.008 82 V CA -0.567 61.782 62.300 0.081 0.000 0.846 82 V CB 1.040 32.923 31.823 0.100 0.000 1.031 82 V HN 0.491 nan 8.190 nan 0.000 0.441 83 R N 3.766 124.275 120.500 0.015 0.000 3.710 83 R HA 0.379 4.719 4.340 -0.000 0.000 0.201 83 R C -0.324 175.992 176.300 0.025 0.000 1.641 83 R CA -0.105 55.994 56.100 -0.001 0.000 1.390 83 R CB 0.212 30.482 30.300 -0.051 0.000 1.341 83 R HN 0.536 nan 8.270 nan 0.000 0.728 84 K N 1.498 121.930 120.400 0.055 0.000 2.422 84 K HA 0.413 4.733 4.320 -0.000 0.000 0.251 84 K C -2.657 173.990 176.600 0.078 0.000 0.933 84 K CA -2.246 54.077 56.287 0.061 0.000 0.798 84 K CB 2.331 34.872 32.500 0.068 0.000 1.238 84 K HN 0.008 nan 8.250 nan 0.000 0.428 85 P HA -0.005 nan 4.420 nan 0.000 0.272 85 P C 0.170 177.519 177.300 0.082 0.000 1.230 85 P CA 0.004 63.147 63.100 0.071 0.000 0.788 85 P CB 0.680 32.411 31.700 0.052 0.000 0.949 86 A N 2.400 125.271 122.820 0.086 0.000 1.927 86 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 86 A C 1.971 179.580 177.584 0.041 0.000 1.185 86 A CA 1.786 53.868 52.037 0.075 0.000 0.639 86 A CB -1.648 17.383 19.000 0.052 0.000 0.820 86 A HN 0.569 nan 8.150 nan 0.000 0.451 87 L N -1.323 119.919 121.223 0.032 0.000 2.362 87 L HA -0.111 4.229 4.340 -0.000 0.000 0.219 87 L C 2.101 178.988 176.870 0.028 0.000 1.134 87 L CA 1.130 55.981 54.840 0.020 0.000 0.807 87 L CB -0.292 41.776 42.059 0.016 0.000 0.927 87 L HN 0.497 nan 8.230 nan 0.000 0.447 88 E N -0.776 119.449 120.200 0.042 0.000 2.473 88 E HA 0.071 4.421 4.350 -0.000 0.000 0.204 88 E C 0.127 176.763 176.600 0.060 0.000 0.994 88 E CA -0.346 56.081 56.400 0.045 0.000 0.945 88 E CB 0.641 30.367 29.700 0.043 0.000 0.990 88 E HN 0.107 nan 8.360 nan 0.000 0.493 89 L N 2.001 123.271 121.223 0.079 0.000 2.380 89 L HA 0.099 4.439 4.340 -0.000 0.000 0.273 89 L C 0.216 177.153 176.870 0.112 0.000 1.138 89 L CA 0.016 54.924 54.840 0.113 0.000 0.832 89 L CB 0.972 43.132 42.059 0.168 0.000 1.124 89 L HN -0.088 nan 8.230 nan 0.000 0.454 90 S N 3.379 119.154 115.700 0.126 0.000 2.672 90 S HA 0.164 4.634 4.470 -0.000 0.000 0.276 90 S C 0.850 175.572 174.600 0.203 0.000 1.207 90 S CA -0.371 57.909 58.200 0.133 0.000 1.002 90 S CB 0.502 63.767 63.200 0.108 0.000 0.998 90 S HN 0.623 nan 8.310 nan 0.000 0.542 91 Y N 0.944 121.285 120.300 0.068 0.000 2.274 91 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 91 Y C 2.371 178.378 175.900 0.179 0.000 1.145 91 Y CA 2.073 60.231 58.100 0.098 0.000 1.203 91 Y CB -0.421 38.057 38.460 0.031 0.000 0.984 91 Y HN 0.979 nan 8.280 nan 0.000 0.533 92 E N -0.042 120.194 120.200 0.060 0.000 2.110 92 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 92 E C 1.872 178.474 176.600 0.002 0.000 0.988 92 E CA 1.529 57.913 56.400 -0.028 0.000 0.804 92 E CB -0.064 29.654 29.700 0.029 0.000 0.745 92 E HN 0.669 nan 8.360 nan 0.000 0.458 93 E N 0.139 120.386 120.200 0.079 0.000 2.072 93 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 93 E C 1.786 178.470 176.600 0.140 0.000 0.982 93 E CA 0.849 57.311 56.400 0.103 0.000 0.803 93 E CB -0.404 29.369 29.700 0.122 0.000 0.755 93 E HN 0.498 nan 8.360 nan 0.000 0.453 94 W N 2.179 123.464 121.300 -0.026 0.000 2.335 94 W HA -0.197 4.463 4.660 -0.000 0.000 0.311 94 W C 1.599 178.076 176.519 -0.070 0.000 1.213 94 W CA 1.165 58.500 57.345 -0.017 0.000 1.274 94 W CB -0.116 29.356 29.460 0.021 0.000 1.148 94 W HN -0.038 nan 8.180 nan 0.000 0.498 95 R N 0.547 121.032 120.500 -0.026 0.000 2.120 95 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 95 R C 2.326 178.593 176.300 -0.054 0.000 1.123 95 R CA 1.414 57.429 56.100 -0.141 0.000 0.975 95 R CB -0.961 29.164 30.300 -0.291 0.000 0.866 95 R HN 0.361 nan 8.270 nan 0.000 0.446 96 R N 0.543 121.033 120.500 -0.017 0.000 2.073 96 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 96 R C 2.025 178.371 176.300 0.076 0.000 1.134 96 R CA 1.511 57.636 56.100 0.043 0.000 0.952 96 R CB -0.082 30.248 30.300 0.049 0.000 0.850 96 R HN -0.007 nan 8.270 nan 0.000 0.433 97 V N 1.287 121.225 119.914 0.039 0.000 2.307 97 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 97 V C 2.439 178.549 176.094 0.027 0.000 1.045 97 V CA 1.201 63.558 62.300 0.095 0.000 1.024 97 V CB -0.424 31.429 31.823 0.050 0.000 0.651 97 V HN 0.339 nan 8.190 nan 0.000 0.449 98 L N -0.924 120.177 121.223 -0.203 0.000 2.131 98 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 98 L C 2.395 179.222 176.870 -0.072 0.000 1.092 98 L CA 2.215 56.907 54.840 -0.247 0.000 0.759 98 L CB -1.221 40.562 42.059 -0.460 0.000 0.903 98 L HN 0.495 nan 8.230 nan 0.000 0.435 99 Y N 0.116 120.353 120.300 -0.106 0.000 2.133 99 Y HA -0.243 4.307 4.550 -0.000 0.000 0.287 99 Y C 2.545 178.425 175.900 -0.034 0.000 1.134 99 Y CA 1.446 59.512 58.100 -0.056 0.000 1.133 99 Y CB -0.298 38.134 38.460 -0.046 0.000 0.987 99 Y HN -0.007 nan 8.280 nan 0.000 0.502 100 L N -0.018 121.144 121.223 -0.101 0.000 2.017 100 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 100 L C 1.964 178.712 176.870 -0.204 0.000 1.073 100 L CA 2.470 57.182 54.840 -0.214 0.000 0.745 100 L CB -1.099 40.866 42.059 -0.158 0.000 0.894 100 L HN 0.408 nan 8.230 nan 0.000 0.432 101 H N -1.408 117.603 119.070 -0.098 0.000 2.372 101 H HA -0.092 4.464 4.556 -0.000 0.000 0.301 101 H C 1.718 176.960 175.328 -0.143 0.000 1.065 101 H CA 1.782 57.752 56.048 -0.129 0.000 1.364 101 H CB 0.329 29.950 29.762 -0.235 0.000 1.406 101 H HN 0.261 nan 8.280 nan 0.000 0.521 102 L N -0.310 120.866 121.223 -0.079 0.000 2.435 102 L HA 0.075 4.415 4.340 -0.000 0.000 0.195 102 L C 1.372 178.153 176.870 -0.149 0.000 1.072 102 L CA 1.064 55.811 54.840 -0.155 0.000 0.833 102 L CB -0.101 41.856 42.059 -0.170 0.000 1.081 102 L HN 0.029 nan 8.230 nan 0.000 0.485 103 D N -0.283 120.023 120.400 -0.157 0.000 2.104 103 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 103 D C 2.231 178.423 176.300 -0.180 0.000 0.994 103 D CA 1.784 55.718 54.000 -0.111 0.000 0.830 103 D CB -0.170 40.590 40.800 -0.066 0.000 0.959 103 D HN 0.240 nan 8.370 nan 0.000 0.452 104 V N 1.504 121.152 119.914 -0.443 0.000 2.515 104 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 104 V C 2.524 178.389 176.094 -0.382 0.000 1.058 104 V CA 1.541 63.572 62.300 -0.448 0.000 1.064 104 V CB -0.698 30.815 31.823 -0.517 0.000 0.675 104 V HN 0.165 nan 8.190 nan 0.000 0.461 105 A N -0.000 122.640 122.820 -0.300 0.000 1.877 105 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 105 A C 2.106 179.681 177.584 -0.015 0.000 1.186 105 A CA 2.096 54.011 52.037 -0.203 0.000 0.620 105 A CB -0.711 18.086 19.000 -0.339 0.000 0.822 105 A HN 0.544 nan 8.150 nan 0.000 0.443 106 F N 0.740 120.594 119.950 -0.161 0.000 2.075 106 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 106 F C 1.880 177.689 175.800 0.015 0.000 1.113 106 F CA 1.790 59.762 58.000 -0.046 0.000 1.218 106 F CB -0.484 38.468 39.000 -0.081 0.000 0.984 106 F HN 0.137 nan 8.300 nan 0.000 0.472 107 L N -0.113 120.946 121.223 -0.273 0.000 2.042 107 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 107 L C 2.570 179.290 176.870 -0.251 0.000 1.076 107 L CA 1.329 55.961 54.840 -0.346 0.000 0.749 107 L CB -0.844 41.135 42.059 -0.133 0.000 0.893 107 L HN 0.258 nan 8.230 nan 0.000 0.432 108 L N -0.555 120.560 121.223 -0.180 0.000 2.027 108 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 108 L C 2.886 179.720 176.870 -0.061 0.000 1.074 108 L CA 1.163 55.930 54.840 -0.123 0.000 0.745 108 L CB -0.709 41.256 42.059 -0.156 0.000 0.898 108 L HN 0.229 nan 8.230 nan 0.000 0.433 109 A N -0.559 122.279 122.820 0.030 0.000 1.902 109 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 109 A C 2.270 179.904 177.584 0.083 0.000 1.181 109 A CA 1.794 53.924 52.037 0.155 0.000 0.623 109 A CB -0.600 18.667 19.000 0.445 0.000 0.818 109 A HN 0.496 nan 8.150 nan 0.000 0.443 110 Q N -0.538 119.231 119.800 -0.052 0.000 2.084 110 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 110 Q C 2.101 177.991 176.000 -0.183 0.000 0.978 110 Q CA 1.657 57.379 55.803 -0.135 0.000 0.844 110 Q CB -0.308 28.143 28.738 -0.480 0.000 0.898 110 Q HN 0.603 nan 8.270 nan 0.000 0.426 111 A N 0.156 122.876 122.820 -0.167 0.000 1.970 111 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 111 A C 2.112 179.630 177.584 -0.110 0.000 1.170 111 A CA 1.241 53.202 52.037 -0.127 0.000 0.645 111 A CB -0.489 18.466 19.000 -0.075 0.000 0.816 111 A HN 0.517 nan 8.150 nan 0.000 0.447 112 A N -0.286 122.472 122.820 -0.103 0.000 1.975 112 A HA 0.377 4.697 4.320 -0.000 0.000 0.215 112 A C 2.414 179.864 177.584 -0.223 0.000 1.170 112 A CA 1.377 53.378 52.037 -0.060 0.000 0.656 112 A CB -0.849 18.122 19.000 -0.049 0.000 0.821 112 A HN 0.923 nan 8.150 nan 0.000 0.449 113 A N 0.892 123.450 122.820 -0.438 0.000 1.903 113 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 113 A C 0.212 177.447 177.584 -0.582 0.000 1.191 113 A CA 2.171 53.758 52.037 -0.749 0.000 0.638 113 A CB -1.807 16.238 19.000 -1.591 0.000 0.823 113 A HN 0.441 nan 8.150 nan 0.000 0.451 114 P HA -0.160 nan 4.420 nan 0.000 0.216 114 P C 1.028 178.078 177.300 -0.416 0.000 1.150 114 P CA 1.463 64.275 63.100 -0.482 0.000 0.837 114 P CB -0.219 31.164 31.700 -0.528 0.000 0.786 115 H N -1.764 117.192 119.070 -0.190 0.000 2.395 115 H HA 0.089 4.645 4.556 -0.000 0.000 0.299 115 H C 1.961 177.197 175.328 -0.153 0.000 1.070 115 H CA 1.196 57.146 56.048 -0.162 0.000 1.356 115 H CB -0.728 28.933 29.762 -0.168 0.000 1.401 115 H HN 0.228 nan 8.280 nan 0.000 0.524 116 M N 0.145 119.703 119.600 -0.072 0.000 2.156 116 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 116 M C 2.722 179.003 176.300 -0.031 0.000 1.067 116 M CA 1.260 56.541 55.300 -0.032 0.000 1.131 116 M CB -0.118 32.429 32.600 -0.089 0.000 1.368 116 M HN 0.199 nan 8.290 nan 0.000 0.416 117 A N 0.224 122.965 122.820 -0.133 0.000 1.972 117 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 117 A C 2.133 179.690 177.584 -0.046 0.000 1.169 117 A CA 1.759 53.730 52.037 -0.109 0.000 0.635 117 A CB -0.737 18.150 19.000 -0.189 0.000 0.810 117 A HN 0.544 nan 8.150 nan 0.000 0.446 118 E N 0.571 120.742 120.200 -0.049 0.000 2.110 118 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 118 E C 1.888 178.506 176.600 0.031 0.000 0.988 118 E CA 1.321 57.713 56.400 -0.014 0.000 0.804 118 E CB -0.259 29.434 29.700 -0.010 0.000 0.745 118 E HN 0.474 nan 8.360 nan 0.000 0.458 119 A N 0.055 122.917 122.820 0.070 0.000 2.123 119 A HA 0.237 4.557 4.320 -0.000 0.000 0.214 119 A C 1.827 179.509 177.584 0.164 0.000 1.152 119 A CA 1.181 53.308 52.037 0.150 0.000 0.728 119 A CB -0.367 18.814 19.000 0.301 0.000 0.814 119 A HN 0.480 nan 8.150 nan 0.000 0.464 120 G N -3.271 105.607 108.800 0.130 0.000 2.148 120 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 120 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 120 G C -0.212 174.826 174.900 0.231 0.000 0.981 120 G CA 0.522 45.700 45.100 0.130 0.000 0.670 120 G HN 1.099 nan 8.290 nan 0.000 0.528 121 W N -0.658 120.660 121.300 0.030 0.000 3.624 121 W HA 0.529 5.189 4.660 -0.000 0.000 0.312 121 W C -0.084 176.468 176.519 0.055 0.000 1.203 121 W CA 0.111 57.470 57.345 0.024 0.000 1.225 121 W CB 1.226 30.674 29.460 -0.021 0.000 1.321 121 W HN 0.788 nan 8.180 nan 0.000 0.506 122 G N 4.098 112.699 108.800 -0.333 0.000 2.720 122 G HA2 0.727 4.687 3.960 -0.000 0.000 0.295 122 G HA3 0.727 4.687 3.960 -0.000 0.000 0.295 122 G C -2.025 172.554 174.900 -0.535 0.000 1.437 122 G CA -1.076 43.873 45.100 -0.252 0.000 0.886 122 G HN 0.239 nan 8.290 nan 0.000 0.509 123 R N 0.402 120.715 120.500 -0.311 0.000 2.514 123 R HA 0.556 4.896 4.340 -0.000 0.000 0.296 123 R C -1.346 174.875 176.300 -0.133 0.000 1.012 123 R CA -0.663 55.284 56.100 -0.255 0.000 0.897 123 R CB 1.920 32.099 30.300 -0.203 0.000 1.184 123 R HN 0.370 nan 8.270 nan 0.000 0.440 124 V N 4.451 124.265 119.914 -0.166 0.000 2.409 124 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 124 V C -0.657 175.235 176.094 -0.338 0.000 1.020 124 V CA -0.872 61.275 62.300 -0.254 0.000 0.848 124 V CB 1.930 33.576 31.823 -0.295 0.000 0.990 124 V HN 0.480 nan 8.190 nan 0.000 0.430 125 L N 6.332 127.374 121.223 -0.302 0.000 2.342 125 L HA 0.686 5.026 4.340 -0.000 0.000 0.276 125 L C -0.985 175.790 176.870 -0.158 0.000 0.997 125 L CA 0.090 54.809 54.840 -0.203 0.000 0.838 125 L CB 0.941 42.965 42.059 -0.058 0.000 1.224 125 L HN 0.389 nan 8.230 nan 0.000 0.416 126 F N 4.932 124.904 119.950 0.037 0.000 2.378 126 F HA 0.526 5.053 4.527 -0.000 0.000 0.325 126 F C 0.348 176.147 175.800 -0.002 0.000 1.097 126 F CA -0.767 57.254 58.000 0.035 0.000 1.079 126 F CB 1.019 40.032 39.000 0.022 0.000 1.240 126 F HN 0.158 nan 8.300 nan 0.000 0.519 127 I N 1.745 122.426 120.570 0.185 0.000 2.362 127 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 127 I C 0.601 176.714 176.117 -0.007 0.000 0.994 127 I CA -0.240 61.092 61.300 0.053 0.000 1.158 127 I CB 0.550 38.547 38.000 -0.006 0.000 1.315 127 I HN 0.653 nan 8.210 nan 0.000 0.451 128 G N 4.146 112.933 108.800 -0.021 0.000 2.882 128 G HA2 0.627 4.587 3.960 -0.000 0.000 0.164 128 G HA3 0.627 4.587 3.960 -0.000 0.000 0.164 128 G C -0.401 174.440 174.900 -0.099 0.000 1.429 128 G CA -0.127 44.916 45.100 -0.095 0.000 1.059 128 G HN 0.612 nan 8.290 nan 0.000 0.581 129 S N -3.168 112.478 115.700 -0.090 0.000 2.656 129 S HA 0.174 4.644 4.470 -0.000 0.000 0.265 129 S C 0.816 175.401 174.600 -0.026 0.000 1.110 129 S CA 0.384 58.544 58.200 -0.068 0.000 0.821 129 S CB 0.761 63.947 63.200 -0.023 0.000 1.099 129 S HN 1.463 nan 8.310 nan 0.000 0.471 130 V N 0.728 120.593 119.914 -0.082 0.000 2.913 130 V HA 0.106 4.226 4.120 -0.000 0.000 0.260 130 V C 1.998 178.169 176.094 0.128 0.000 1.098 130 V CA 2.158 64.498 62.300 0.067 0.000 1.121 130 V CB -1.822 29.944 31.823 -0.096 0.000 0.714 130 V HN 1.104 nan 8.190 nan 0.000 0.487 131 T N -3.832 110.740 114.554 0.029 0.000 3.215 131 T HA -0.007 4.342 4.350 -0.000 0.000 0.254 131 T C 1.394 176.041 174.700 -0.088 0.000 1.149 131 T CA 1.068 63.190 62.100 0.036 0.000 1.042 131 T CB -0.564 68.362 68.868 0.096 0.000 0.966 131 T HN 0.484 nan 8.240 nan 0.000 0.534 132 T N 0.924 115.354 114.554 -0.207 0.000 3.067 132 T HA 0.244 4.594 4.350 -0.000 0.000 0.261 132 T C 0.414 174.678 174.700 -0.726 0.000 1.110 132 T CA 0.533 62.320 62.100 -0.521 0.000 1.113 132 T CB -0.229 68.193 68.868 -0.743 0.000 0.917 132 T HN 0.540 nan 8.240 nan 0.000 0.499 133 F N 0.861 120.822 119.950 0.017 0.000 2.784 133 F HA 0.295 4.822 4.527 -0.000 0.000 0.323 133 F C 1.226 177.061 175.800 0.058 0.000 1.085 133 F CA -0.500 57.521 58.000 0.035 0.000 1.196 133 F CB 0.451 39.478 39.000 0.045 0.000 1.053 133 F HN 0.041 nan 8.300 nan 0.000 0.578 134 T N -3.185 111.494 114.554 0.208 0.000 2.778 134 T HA 0.719 5.069 4.350 -0.000 0.000 0.293 134 T C 0.310 175.088 174.700 0.131 0.000 1.144 134 T CA -0.245 61.965 62.100 0.182 0.000 1.010 134 T CB 1.631 70.651 68.868 0.254 0.000 1.325 134 T HN -0.131 nan 8.240 nan 0.000 0.515 135 A N -0.919 121.979 122.820 0.130 0.000 2.460 135 A HA 0.669 4.989 4.320 -0.000 0.000 0.258 135 A C 1.709 179.368 177.584 0.125 0.000 1.300 135 A CA 0.456 52.560 52.037 0.111 0.000 0.913 135 A CB -1.323 17.733 19.000 0.095 0.000 1.031 135 A HN 2.302 nan 8.150 nan 0.000 0.512 136 G N -1.959 106.934 108.800 0.156 0.000 2.176 136 G HA2 0.077 4.037 3.960 -0.000 0.000 0.253 136 G HA3 0.077 4.037 3.960 -0.000 0.000 0.253 136 G C 1.653 176.651 174.900 0.162 0.000 0.979 136 G CA 0.675 45.868 45.100 0.156 0.000 0.641 136 G HN 2.185 nan 8.290 nan 0.000 0.530 137 G N 0.715 109.614 108.800 0.164 0.000 2.596 137 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.304 137 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.304 137 G C -0.211 174.746 174.900 0.095 0.000 1.189 137 G CA 1.430 46.615 45.100 0.142 0.000 0.986 137 G HN 1.222 nan 8.290 nan 0.000 0.548 138 P HA 0.181 nan 4.420 nan 0.000 0.234 138 P C 0.531 177.860 177.300 0.048 0.000 1.167 138 P CA 1.033 64.166 63.100 0.055 0.000 0.763 138 P CB -0.086 31.639 31.700 0.043 0.000 0.835 139 V N 3.838 123.784 119.914 0.054 0.000 2.432 139 V HA 0.223 4.343 4.120 -0.000 0.000 0.275 139 V C -1.969 174.149 176.094 0.040 0.000 1.043 139 V CA -1.790 60.532 62.300 0.037 0.000 0.925 139 V CB 1.024 32.862 31.823 0.027 0.000 0.985 139 V HN 0.055 nan 8.190 nan 0.000 0.466 140 P HA 0.338 nan 4.420 nan 0.000 0.256 140 P C -0.347 176.981 177.300 0.046 0.000 1.689 140 P CA 0.097 63.224 63.100 0.045 0.000 1.124 140 P CB 0.005 31.729 31.700 0.040 0.000 1.766 141 I N 1.468 122.076 120.570 0.063 0.000 2.948 141 I HA 0.335 4.505 4.170 -0.000 0.000 0.308 141 I C -1.878 174.318 176.117 0.131 0.000 1.478 141 I CA -2.619 58.729 61.300 0.079 0.000 0.843 141 I CB 1.676 39.692 38.000 0.026 0.000 2.100 141 I HN -0.049 nan 8.210 nan 0.000 0.625 142 P HA -0.167 nan 4.420 nan 0.000 0.217 142 P C 1.590 179.014 177.300 0.206 0.000 1.150 142 P CA 1.944 65.160 63.100 0.194 0.000 0.832 142 P CB 0.514 32.351 31.700 0.229 0.000 0.787 143 A N -0.767 122.160 122.820 0.178 0.000 1.873 143 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 143 A C 2.400 179.880 177.584 -0.172 0.000 1.186 143 A CA 1.241 53.212 52.037 -0.110 0.000 0.616 143 A CB -1.881 17.084 19.000 -0.057 0.000 0.823 143 A HN 0.120 nan 8.150 nan 0.000 0.442 144 Y N 1.211 121.413 120.300 -0.164 0.000 2.145 144 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 144 Y C 2.718 178.482 175.900 -0.227 0.000 1.145 144 Y CA 2.388 60.343 58.100 -0.241 0.000 1.148 144 Y CB -0.594 37.778 38.460 -0.147 0.000 0.981 144 Y HN 0.315 nan 8.280 nan 0.000 0.507 145 T N -0.636 113.939 114.554 0.036 0.000 2.684 145 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 145 T C 1.760 176.381 174.700 -0.130 0.000 1.036 145 T CA 2.128 64.211 62.100 -0.030 0.000 1.148 145 T CB -0.637 68.265 68.868 0.057 0.000 0.863 145 T HN 0.409 nan 8.240 nan 0.000 0.436 146 T N 1.932 116.422 114.554 -0.108 0.000 2.708 146 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 146 T C 2.380 176.942 174.700 -0.231 0.000 1.037 146 T CA 1.239 63.268 62.100 -0.119 0.000 1.146 146 T CB -0.569 68.261 68.868 -0.063 0.000 0.865 146 T HN 0.436 nan 8.240 nan 0.000 0.435 147 A N 1.751 124.365 122.820 -0.345 0.000 1.902 147 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 147 A C 2.268 179.626 177.584 -0.375 0.000 1.181 147 A CA 1.249 53.068 52.037 -0.364 0.000 0.623 147 A CB -0.288 18.467 19.000 -0.409 0.000 0.818 147 A HN 0.201 nan 8.150 nan 0.000 0.443 148 K N -0.335 119.776 120.400 -0.481 0.000 2.283 148 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 148 K C 1.868 178.265 176.600 -0.338 0.000 1.048 148 K CA 1.558 57.576 56.287 -0.448 0.000 0.948 148 K CB -0.786 31.380 32.500 -0.556 0.000 0.742 148 K HN 0.527 nan 8.250 nan 0.000 0.458 149 T N 0.905 115.284 114.554 -0.291 0.000 2.937 149 T HA 0.026 4.376 4.350 -0.000 0.000 0.260 149 T C 1.949 176.516 174.700 -0.222 0.000 1.051 149 T CA 1.009 62.950 62.100 -0.265 0.000 1.141 149 T CB -0.065 68.688 68.868 -0.192 0.000 0.879 149 T HN 0.245 nan 8.240 nan 0.000 0.459 150 A N 1.637 124.335 122.820 -0.203 0.000 1.940 150 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 150 A C 2.227 179.689 177.584 -0.204 0.000 1.176 150 A CA 1.208 53.138 52.037 -0.179 0.000 0.631 150 A CB -0.966 17.928 19.000 -0.176 0.000 0.814 150 A HN 0.481 nan 8.150 nan 0.000 0.446 151 L N -1.102 119.974 121.223 -0.245 0.000 2.187 151 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 151 L C 2.469 179.233 176.870 -0.176 0.000 1.100 151 L CA 0.826 55.503 54.840 -0.271 0.000 0.765 151 L CB -0.456 41.436 42.059 -0.278 0.000 0.904 151 L HN 0.447 nan 8.230 nan 0.000 0.437 152 L N 0.027 121.152 121.223 -0.163 0.000 2.093 152 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 152 L C 2.311 179.132 176.870 -0.081 0.000 1.085 152 L CA 1.966 56.740 54.840 -0.110 0.000 0.755 152 L CB -1.051 40.912 42.059 -0.160 0.000 0.904 152 L HN 0.100 nan 8.230 nan 0.000 0.435 153 G N -0.588 108.148 108.800 -0.106 0.000 2.404 153 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.215 153 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.215 153 G C 1.552 176.395 174.900 -0.094 0.000 1.174 153 G CA 0.829 45.874 45.100 -0.091 0.000 0.780 153 G HN 0.391 nan 8.290 nan 0.000 0.537 154 L N 1.078 122.227 121.223 -0.122 0.000 2.046 154 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 154 L C 2.881 179.738 176.870 -0.021 0.000 1.077 154 L CA 2.461 57.232 54.840 -0.115 0.000 0.747 154 L CB -0.980 40.947 42.059 -0.220 0.000 0.896 154 L HN 0.181 nan 8.230 nan 0.000 0.432 155 T N -0.362 114.216 114.554 0.040 0.000 2.684 155 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 155 T C 1.997 176.706 174.700 0.015 0.000 1.036 155 T CA 1.894 64.080 62.100 0.144 0.000 1.148 155 T CB -0.191 68.768 68.868 0.151 0.000 0.863 155 T HN 0.365 nan 8.240 nan 0.000 0.436 156 R N 0.882 121.368 120.500 -0.024 0.000 2.081 156 R HA 0.041 4.381 4.340 -0.000 0.000 0.235 156 R C 2.836 179.081 176.300 -0.092 0.000 1.131 156 R CA 1.297 57.367 56.100 -0.051 0.000 0.960 156 R CB -0.501 29.772 30.300 -0.045 0.000 0.856 156 R HN 0.361 nan 8.270 nan 0.000 0.436 157 A N 1.205 123.960 122.820 -0.109 0.000 1.877 157 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 157 A C 2.170 179.593 177.584 -0.268 0.000 1.186 157 A CA 1.213 53.157 52.037 -0.154 0.000 0.620 157 A CB -0.541 18.375 19.000 -0.140 0.000 0.822 157 A HN 0.173 nan 8.150 nan 0.000 0.443 158 L N -0.984 120.039 121.223 -0.334 0.000 2.109 158 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 158 L C 3.071 179.627 176.870 -0.525 0.000 1.086 158 L CA 0.840 55.251 54.840 -0.715 0.000 0.760 158 L CB -0.662 40.974 42.059 -0.705 0.000 0.910 158 L HN 0.439 nan 8.230 nan 0.000 0.437 159 A N 0.536 123.217 122.820 -0.233 0.000 1.883 159 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 159 A C 2.436 179.949 177.584 -0.118 0.000 1.186 159 A CA 2.058 54.022 52.037 -0.123 0.000 0.624 159 A CB -0.456 18.494 19.000 -0.083 0.000 0.822 159 A HN 0.328 nan 8.150 nan 0.000 0.444 160 K N -0.406 119.910 120.400 -0.139 0.000 2.026 160 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 160 K C 2.083 178.626 176.600 -0.096 0.000 1.048 160 K CA 1.718 57.943 56.287 -0.103 0.000 0.929 160 K CB -0.193 32.249 32.500 -0.096 0.000 0.713 160 K HN 0.615 nan 8.250 nan 0.000 0.439 161 E N -0.872 119.211 120.200 -0.195 0.000 2.150 161 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 161 E C 0.756 177.410 176.600 0.090 0.000 0.985 161 E CA 0.860 57.172 56.400 -0.148 0.000 0.814 161 E CB 0.143 29.627 29.700 -0.358 0.000 0.752 161 E HN 0.445 nan 8.360 nan 0.000 0.466 162 W N -0.583 120.703 121.300 -0.023 0.000 3.132 162 W HA 0.439 5.099 4.660 -0.000 0.000 0.364 162 W C 1.603 178.091 176.519 -0.052 0.000 1.129 162 W CA -0.168 57.154 57.345 -0.038 0.000 1.815 162 W CB -0.539 28.893 29.460 -0.047 0.000 1.099 162 W HN 0.104 nan 8.180 nan 0.000 0.605 163 A N 1.157 124.051 122.820 0.124 0.000 1.917 163 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 163 A C 2.099 179.707 177.584 0.041 0.000 1.182 163 A CA 1.344 53.406 52.037 0.042 0.000 0.633 163 A CB -0.359 18.636 19.000 -0.008 0.000 0.819 163 A HN 0.040 nan 8.150 nan 0.000 0.448 164 R N -0.468 120.066 120.500 0.058 0.000 2.313 164 R HA 0.170 4.510 4.340 -0.000 0.000 0.199 164 R C 1.238 177.564 176.300 0.044 0.000 0.958 164 R CA 0.316 56.444 56.100 0.047 0.000 1.047 164 R CB -0.381 29.946 30.300 0.045 0.000 0.955 164 R HN 0.584 nan 8.270 nan 0.000 0.481 165 L N -0.762 120.491 121.223 0.050 0.000 2.558 165 L HA 0.176 4.516 4.340 -0.000 0.000 0.225 165 L C 1.102 177.974 176.870 0.004 0.000 1.128 165 L CA 0.562 55.412 54.840 0.017 0.000 0.868 165 L CB 0.045 42.093 42.059 -0.018 0.000 1.006 165 L HN 0.310 nan 8.230 nan 0.000 0.454 166 G N 0.933 109.733 108.800 0.001 0.000 2.141 166 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.231 166 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.231 166 G C 0.109 174.923 174.900 -0.144 0.000 0.984 166 G CA -0.333 44.746 45.100 -0.035 0.000 0.660 166 G HN 0.255 nan 8.290 nan 0.000 0.525 167 I N 1.062 121.579 120.570 -0.090 0.000 2.392 167 I HA 0.569 4.739 4.170 -0.000 0.000 0.295 167 I C 0.246 176.309 176.117 -0.090 0.000 0.985 167 I CA -1.002 60.228 61.300 -0.116 0.000 1.221 167 I CB 1.288 39.288 38.000 -0.000 0.000 1.366 167 I HN -0.107 nan 8.210 nan 0.000 0.467 168 R N 5.244 125.641 120.500 -0.172 0.000 2.562 168 R HA 0.675 5.015 4.340 -0.000 0.000 0.298 168 R C -1.208 175.029 176.300 -0.105 0.000 0.961 168 R CA -0.911 55.107 56.100 -0.137 0.000 0.881 168 R CB 2.086 32.273 30.300 -0.189 0.000 1.159 168 R HN 0.324 nan 8.270 nan 0.000 0.450 169 V N 3.807 123.676 119.914 -0.075 0.000 2.483 169 V HA 0.473 4.593 4.120 -0.000 0.000 0.297 169 V C -0.289 175.764 176.094 -0.070 0.000 1.027 169 V CA -0.856 61.387 62.300 -0.095 0.000 0.855 169 V CB 1.782 33.573 31.823 -0.053 0.000 0.995 169 V HN 0.676 nan 8.190 nan 0.000 0.424 170 N N 2.919 121.570 118.700 -0.081 0.000 2.571 170 N HA 0.632 5.372 4.740 -0.000 0.000 0.273 170 N C -1.652 173.882 175.510 0.039 0.000 1.340 170 N CA -0.629 52.414 53.050 -0.011 0.000 0.789 170 N CB 2.993 41.471 38.487 -0.015 0.000 1.514 170 N HN 0.519 nan 8.380 nan 0.000 0.499 171 L N 1.768 123.040 121.223 0.081 0.000 2.345 171 L HA 0.451 4.791 4.340 -0.000 0.000 0.274 171 L C -1.306 175.614 176.870 0.083 0.000 0.999 171 L CA -0.686 54.222 54.840 0.114 0.000 0.849 171 L CB 0.931 43.054 42.059 0.107 0.000 1.220 171 L HN 0.430 nan 8.230 nan 0.000 0.422 172 L N 5.981 127.245 121.223 0.069 0.000 2.315 172 L HA 0.405 4.745 4.340 -0.000 0.000 0.283 172 L C -0.755 176.145 176.870 0.050 0.000 1.089 172 L CA 0.283 55.155 54.840 0.053 0.000 0.833 172 L CB 0.536 42.617 42.059 0.037 0.000 1.170 172 L HN 0.750 nan 8.230 nan 0.000 0.442 173 C N 7.526 126.867 119.300 0.067 0.000 2.184 173 C HA 0.448 4.908 4.460 -0.000 0.000 0.328 173 C C -2.124 172.880 174.990 0.023 0.000 1.081 173 C CA -1.293 57.764 59.018 0.064 0.000 1.533 173 C CB -0.012 27.836 27.740 0.180 0.000 1.905 173 C HN 0.686 nan 8.230 nan 0.000 0.439 174 P HA 0.279 nan 4.420 nan 0.000 0.274 174 P C 0.548 177.752 177.300 -0.160 0.000 1.231 174 P CA 0.469 63.533 63.100 -0.061 0.000 0.790 174 P CB 0.784 32.455 31.700 -0.049 0.000 0.951 175 G N 0.512 109.191 108.800 -0.202 0.000 3.086 175 G HA2 0.166 4.126 3.960 -0.000 0.000 0.159 175 G HA3 0.166 4.126 3.960 -0.000 0.000 0.159 175 G C -0.958 173.543 174.900 -0.665 0.000 1.654 175 G CA -0.172 44.685 45.100 -0.404 0.000 1.078 175 G HN 0.394 nan 8.290 nan 0.000 0.558 176 Y N 0.070 120.013 120.300 -0.596 0.000 2.425 176 Y HA 0.460 5.010 4.550 -0.000 0.000 0.347 176 Y C 0.193 175.780 175.900 -0.522 0.000 0.976 176 Y CA -0.342 57.198 58.100 -0.934 0.000 1.190 176 Y CB 1.346 38.640 38.460 -1.943 0.000 1.136 176 Y HN 0.027 nan 8.280 nan 0.000 0.517 177 V N 3.110 123.005 119.914 -0.032 0.000 2.547 177 V HA 0.216 4.336 4.120 -0.000 0.000 0.299 177 V C 0.004 176.391 176.094 0.488 0.000 1.040 177 V CA -1.393 61.042 62.300 0.225 0.000 0.913 177 V CB 1.831 33.726 31.823 0.121 0.000 0.992 177 V HN 0.635 nan 8.190 nan 0.000 0.449 178 E N 3.105 123.570 120.200 0.442 0.000 2.029 178 E HA 0.361 4.711 4.350 -0.000 0.000 0.276 178 E C -0.120 176.607 176.600 0.212 0.000 1.163 178 E CA -0.016 56.581 56.400 0.328 0.000 0.909 178 E CB 0.357 30.181 29.700 0.206 0.000 1.046 178 E HN 0.949 nan 8.360 nan 0.000 0.406 179 T N 0.141 114.826 114.554 0.217 0.000 2.841 179 T HA 0.163 4.513 4.350 -0.000 0.000 0.296 179 T C 0.746 175.539 174.700 0.155 0.000 1.166 179 T CA -0.921 61.284 62.100 0.174 0.000 1.007 179 T CB 1.425 70.419 68.868 0.210 0.000 1.253 179 T HN 0.186 nan 8.240 nan 0.000 0.511 180 E N 0.080 120.361 120.200 0.136 0.000 2.204 180 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 180 E C 1.381 178.072 176.600 0.152 0.000 0.989 180 E CA 0.792 57.258 56.400 0.111 0.000 0.824 180 E CB -0.473 29.285 29.700 0.096 0.000 0.756 180 E HN 0.663 nan 8.360 nan 0.000 0.477 181 F N 1.308 121.289 119.950 0.051 0.000 2.171 181 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 181 F C 2.074 177.908 175.800 0.056 0.000 1.090 181 F CA 2.144 60.173 58.000 0.047 0.000 1.293 181 F CB -0.430 38.600 39.000 0.050 0.000 1.013 181 F HN 0.101 nan 8.300 nan 0.000 0.486 182 T N -1.915 112.667 114.554 0.046 0.000 3.122 182 T HA 0.058 4.408 4.350 -0.000 0.000 0.250 182 T C 1.767 176.497 174.700 0.049 0.000 1.067 182 T CA 0.413 62.528 62.100 0.024 0.000 0.966 182 T CB -0.519 68.551 68.868 0.338 0.000 1.002 182 T HN 0.225 nan 8.240 nan 0.000 0.542 183 L N 2.455 123.681 121.223 0.004 0.000 2.043 183 L HA 0.083 4.423 4.340 -0.000 0.000 0.212 183 L C -0.948 175.890 176.870 -0.054 0.000 1.075 183 L CA 1.910 56.730 54.840 -0.032 0.000 0.752 183 L CB -1.221 40.823 42.059 -0.025 0.000 0.891 183 L HN 0.137 nan 8.230 nan 0.000 0.432 184 P HA -0.166 nan 4.420 nan 0.000 0.218 184 P C 2.012 179.296 177.300 -0.027 0.000 1.148 184 P CA 1.437 64.502 63.100 -0.058 0.000 0.822 184 P CB -0.046 31.602 31.700 -0.086 0.000 0.784 185 L N -1.108 120.123 121.223 0.013 0.000 2.056 185 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 185 L C 2.485 179.418 176.870 0.105 0.000 1.078 185 L CA 1.476 56.381 54.840 0.108 0.000 0.749 185 L CB -0.708 41.519 42.059 0.279 0.000 0.901 185 L HN -0.062 nan 8.230 nan 0.000 0.433 186 R N -0.069 120.418 120.500 -0.022 0.000 2.148 186 R HA -0.090 4.250 4.340 -0.000 0.000 0.223 186 R C 2.036 178.209 176.300 -0.212 0.000 1.088 186 R CA 0.709 56.697 56.100 -0.186 0.000 0.985 186 R CB -0.147 29.890 30.300 -0.438 0.000 0.880 186 R HN 0.512 nan 8.270 nan 0.000 0.451 187 Q N 0.273 119.996 119.800 -0.129 0.000 2.432 187 Q HA 0.004 4.344 4.340 -0.000 0.000 0.205 187 Q C 0.067 176.021 176.000 -0.077 0.000 0.945 187 Q CA 0.248 55.980 55.803 -0.119 0.000 0.924 187 Q CB 0.174 28.860 28.738 -0.088 0.000 1.016 187 Q HN 0.070 nan 8.270 nan 0.000 0.503 188 N N 0.599 119.278 118.700 -0.035 0.000 2.511 188 N HA 0.145 4.885 4.740 -0.000 0.000 0.249 188 N C -2.315 173.212 175.510 0.029 0.000 0.971 188 N CA -2.254 50.792 53.050 -0.006 0.000 0.938 188 N CB 1.578 40.069 38.487 0.006 0.000 1.131 188 N HN -0.237 nan 8.380 nan 0.000 0.505 189 P HA -0.132 nan 4.420 nan 0.000 0.217 189 P C 0.571 177.915 177.300 0.073 0.000 1.148 189 P CA 1.165 64.297 63.100 0.053 0.000 0.828 189 P CB 0.421 32.132 31.700 0.018 0.000 0.783 190 E N -1.168 119.060 120.200 0.047 0.000 2.409 190 E HA -0.052 4.298 4.350 -0.000 0.000 0.198 190 E C 1.823 178.451 176.600 0.047 0.000 1.024 190 E CA 0.795 57.219 56.400 0.041 0.000 0.861 190 E CB -0.362 29.355 29.700 0.028 0.000 0.788 190 E HN 0.383 nan 8.360 nan 0.000 0.521 191 L N -1.529 119.733 121.223 0.065 0.000 2.435 191 L HA 0.061 4.401 4.340 -0.000 0.000 0.195 191 L C 2.348 179.263 176.870 0.076 0.000 1.072 191 L CA 0.156 55.033 54.840 0.062 0.000 0.833 191 L CB -0.562 41.539 42.059 0.070 0.000 1.081 191 L HN -0.023 nan 8.230 nan 0.000 0.485 192 Y N 1.715 122.023 120.300 0.013 0.000 2.128 192 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 192 Y C 2.664 178.584 175.900 0.032 0.000 1.154 192 Y CA 1.787 59.906 58.100 0.031 0.000 1.149 192 Y CB 0.094 38.506 38.460 -0.081 0.000 0.976 192 Y HN 0.117 nan 8.280 nan 0.000 0.505 193 E N -0.138 120.156 120.200 0.156 0.000 2.031 193 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 193 E C -0.131 176.450 176.600 -0.031 0.000 0.994 193 E CA 1.745 58.189 56.400 0.074 0.000 0.800 193 E CB -1.880 27.884 29.700 0.106 0.000 0.752 193 E HN 0.438 nan 8.360 nan 0.000 0.447 194 P HA -0.067 nan 4.420 nan 0.000 0.218 194 P C 1.584 178.849 177.300 -0.059 0.000 1.149 194 P CA 0.967 64.054 63.100 -0.022 0.000 0.817 194 P CB -0.013 31.692 31.700 0.008 0.000 0.785 195 I N -1.320 119.174 120.570 -0.125 0.000 2.193 195 I HA -0.181 3.989 4.170 -0.000 0.000 0.240 195 I C 1.909 177.878 176.117 -0.248 0.000 1.084 195 I CA 1.517 62.683 61.300 -0.224 0.000 1.365 195 I CB -0.983 36.687 38.000 -0.550 0.000 1.064 195 I HN -0.053 nan 8.210 nan 0.000 0.410 196 T N 0.898 115.262 114.554 -0.315 0.000 2.915 196 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 196 T C 1.926 176.523 174.700 -0.171 0.000 1.071 196 T CA 1.181 63.132 62.100 -0.248 0.000 1.132 196 T CB -0.258 68.375 68.868 -0.392 0.000 0.878 196 T HN 0.441 nan 8.240 nan 0.000 0.479 197 A N 1.501 124.223 122.820 -0.165 0.000 2.125 197 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 197 A C 2.203 179.537 177.584 -0.416 0.000 1.156 197 A CA 0.936 52.868 52.037 -0.175 0.000 0.671 197 A CB -0.337 18.607 19.000 -0.094 0.000 0.794 197 A HN 0.413 nan 8.150 nan 0.000 0.459 198 R N -0.868 119.357 120.500 -0.458 0.000 2.334 198 R HA 0.327 4.667 4.340 -0.000 0.000 0.216 198 R C -0.538 175.403 176.300 -0.598 0.000 0.905 198 R CA -0.011 55.533 56.100 -0.927 0.000 1.064 198 R CB 0.194 30.173 30.300 -0.535 0.000 1.046 198 R HN 0.420 nan 8.270 nan 0.000 0.508 199 I N 1.985 122.408 120.570 -0.245 0.000 2.287 199 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 199 I C -1.730 174.344 176.117 -0.071 0.000 1.069 199 I CA -2.325 58.947 61.300 -0.046 0.000 1.237 199 I CB 1.622 39.625 38.000 0.005 0.000 1.418 199 I HN -0.231 nan 8.210 nan 0.000 0.481 200 P HA -0.180 nan 4.420 nan 0.000 0.216 200 P C 1.629 178.952 177.300 0.039 0.000 1.154 200 P CA 1.610 64.732 63.100 0.036 0.000 0.865 200 P CB 0.145 31.898 31.700 0.088 0.000 0.789 201 M N -2.503 117.124 119.600 0.045 0.000 2.632 201 M HA 0.062 4.542 4.480 -0.000 0.000 0.256 201 M C 1.158 177.494 176.300 0.059 0.000 1.080 201 M CA 1.165 56.497 55.300 0.053 0.000 1.084 201 M CB -0.809 31.826 32.600 0.059 0.000 1.439 201 M HN 0.056 nan 8.290 nan 0.000 0.509 202 G N 2.762 111.592 108.800 0.050 0.000 2.179 202 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 202 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 202 G C 0.037 175.007 174.900 0.116 0.000 1.010 202 G CA 0.820 45.958 45.100 0.063 0.000 0.736 202 G HN 0.622 nan 8.290 nan 0.000 0.513 203 R N -2.835 117.757 120.500 0.154 0.000 2.690 203 R HA 0.556 4.896 4.340 -0.000 0.000 0.269 203 R C -0.938 175.561 176.300 0.333 0.000 1.037 203 R CA -1.347 54.904 56.100 0.251 0.000 0.877 203 R CB 0.605 31.012 30.300 0.179 0.000 1.255 203 R HN 0.085 nan 8.270 nan 0.000 0.467 204 W N 0.832 122.176 121.300 0.073 0.000 2.183 204 W HA 0.650 5.310 4.660 -0.000 0.000 0.348 204 W C 0.165 176.730 176.519 0.076 0.000 1.257 204 W CA -0.077 57.320 57.345 0.086 0.000 1.324 204 W CB 1.153 30.687 29.460 0.123 0.000 1.144 204 W HN 0.767 nan 8.180 nan 0.000 0.622 205 A N 2.235 125.201 122.820 0.242 0.000 2.324 205 A HA 0.695 5.015 4.320 -0.000 0.000 0.330 205 A C -0.071 177.603 177.584 0.150 0.000 1.165 205 A CA -0.911 51.215 52.037 0.149 0.000 0.813 205 A CB 0.599 19.643 19.000 0.073 0.000 1.197 205 A HN 0.664 nan 8.150 nan 0.000 0.484 206 R N 1.930 122.499 120.500 0.115 0.000 2.679 206 R HA 0.116 4.456 4.340 -0.000 0.000 0.268 206 R C -1.690 174.660 176.300 0.082 0.000 1.044 206 R CA -0.971 55.188 56.100 0.098 0.000 1.105 206 R CB 0.294 30.638 30.300 0.072 0.000 0.989 206 R HN 0.464 nan 8.270 nan 0.000 0.447 207 P HA -0.231 nan 4.420 nan 0.000 0.216 207 P C 0.874 178.199 177.300 0.042 0.000 1.150 207 P CA 1.036 64.172 63.100 0.061 0.000 0.837 207 P CB 0.170 31.905 31.700 0.059 0.000 0.786 208 E N 0.544 120.767 120.200 0.039 0.000 2.153 208 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 208 E C 1.594 178.210 176.600 0.026 0.000 0.988 208 E CA 1.366 57.782 56.400 0.027 0.000 0.811 208 E CB -0.244 29.471 29.700 0.025 0.000 0.746 208 E HN 0.364 nan 8.360 nan 0.000 0.466 209 E N -0.103 120.118 120.200 0.034 0.000 2.150 209 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 209 E C 2.070 178.685 176.600 0.026 0.000 0.985 209 E CA 0.571 56.990 56.400 0.032 0.000 0.814 209 E CB 0.088 29.813 29.700 0.041 0.000 0.752 209 E HN 0.276 nan 8.360 nan 0.000 0.466 210 I N 0.950 121.536 120.570 0.027 0.000 2.406 210 I HA -0.107 4.063 4.170 -0.000 0.000 0.249 210 I C 2.446 178.572 176.117 0.016 0.000 1.122 210 I CA 0.775 62.087 61.300 0.020 0.000 1.431 210 I CB -1.276 36.736 38.000 0.019 0.000 1.087 210 I HN -0.011 nan 8.210 nan 0.000 0.424 211 A N 1.075 123.903 122.820 0.014 0.000 2.019 211 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 211 A C 2.414 179.998 177.584 0.000 0.000 1.164 211 A CA 1.135 53.176 52.037 0.006 0.000 0.644 211 A CB -0.554 18.449 19.000 0.004 0.000 0.805 211 A HN 0.342 nan 8.150 nan 0.000 0.449 212 R N -0.697 119.805 120.500 0.004 0.000 2.105 212 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 212 R C 1.888 178.191 176.300 0.004 0.000 1.135 212 R CA 1.594 57.694 56.100 0.001 0.000 0.967 212 R CB -0.498 29.807 30.300 0.008 0.000 0.861 212 R HN 0.422 nan 8.270 nan 0.000 0.442 213 V N 0.624 120.544 119.914 0.011 0.000 2.488 213 V HA -0.093 4.027 4.120 -0.000 0.000 0.246 213 V C 2.384 178.488 176.094 0.016 0.000 1.046 213 V CA 1.568 63.877 62.300 0.015 0.000 1.053 213 V CB -0.481 31.353 31.823 0.019 0.000 0.679 213 V HN 0.354 nan 8.190 nan 0.000 0.458 214 A N 0.530 123.357 122.820 0.013 0.000 1.902 214 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 214 A C 2.445 180.037 177.584 0.014 0.000 1.181 214 A CA 2.110 54.156 52.037 0.014 0.000 0.623 214 A CB -0.776 18.232 19.000 0.012 0.000 0.818 214 A HN 0.554 nan 8.150 nan 0.000 0.443 215 A N -0.581 122.236 122.820 -0.005 0.000 1.908 215 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 215 A C 2.235 179.825 177.584 0.010 0.000 1.181 215 A CA 1.841 53.860 52.037 -0.030 0.000 0.627 215 A CB -0.955 18.004 19.000 -0.068 0.000 0.818 215 A HN 0.401 nan 8.150 nan 0.000 0.445 216 V N 0.123 120.049 119.914 0.021 0.000 2.295 216 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 216 V C 2.416 178.546 176.094 0.060 0.000 1.049 216 V CA 1.958 64.283 62.300 0.042 0.000 1.024 216 V CB -0.699 31.145 31.823 0.034 0.000 0.648 216 V HN 0.588 nan 8.190 nan 0.000 0.447 217 L N -1.025 120.224 121.223 0.043 0.000 2.551 217 L HA -0.100 4.240 4.340 -0.000 0.000 0.228 217 L C 1.604 178.500 176.870 0.043 0.000 1.153 217 L CA 0.514 55.373 54.840 0.032 0.000 0.851 217 L CB -0.418 41.650 42.059 0.015 0.000 0.959 217 L HN 0.395 nan 8.230 nan 0.000 0.451 218 C N -0.089 119.270 119.300 0.099 0.000 2.881 218 C HA 0.493 4.953 4.460 -0.000 0.000 0.290 218 C C 1.246 176.472 174.990 0.394 0.000 1.362 218 C CA -0.594 58.542 59.018 0.196 0.000 1.757 218 C CB -0.947 26.927 27.740 0.224 0.000 2.265 218 C HN 0.507 nan 8.230 nan 0.000 0.600 219 G N -0.358 108.628 108.800 0.309 0.000 3.105 219 G HA2 0.360 4.320 3.960 -0.000 0.000 0.277 219 G HA3 0.360 4.320 3.960 -0.000 0.000 0.277 219 G C -0.190 174.948 174.900 0.397 0.000 1.375 219 G CA -0.065 45.297 45.100 0.436 0.000 0.962 219 G HN 0.062 nan 8.290 nan 0.000 0.541 220 D N -0.303 120.321 120.400 0.373 0.000 2.310 220 D HA -0.052 4.588 4.640 -0.000 0.000 0.212 220 D C 2.008 178.420 176.300 0.187 0.000 0.965 220 D CA 0.795 54.979 54.000 0.307 0.000 0.879 220 D CB 0.242 41.175 40.800 0.221 0.000 0.921 220 D HN 0.504 nan 8.370 nan 0.000 0.510 221 E N 0.580 120.868 120.200 0.148 0.000 2.265 221 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 221 E C 1.579 178.237 176.600 0.095 0.000 0.996 221 E CA 0.946 57.408 56.400 0.103 0.000 0.832 221 E CB -0.075 29.673 29.700 0.080 0.000 0.756 221 E HN 0.188 nan 8.360 nan 0.000 0.491 222 A N 0.644 123.519 122.820 0.092 0.000 2.370 222 A HA 0.076 4.396 4.320 -0.000 0.000 0.238 222 A C 1.623 179.232 177.584 0.043 0.000 1.289 222 A CA 0.115 52.183 52.037 0.052 0.000 0.885 222 A CB -0.155 18.852 19.000 0.011 0.000 0.961 222 A HN 0.068 nan 8.150 nan 0.000 0.499 223 E N -0.373 119.884 120.200 0.094 0.000 2.130 223 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 223 E C 0.769 177.455 176.600 0.143 0.000 0.998 223 E CA 1.720 58.184 56.400 0.106 0.000 0.806 223 E CB -0.364 29.427 29.700 0.151 0.000 0.738 223 E HN 0.636 nan 8.360 nan 0.000 0.459 224 Y N -0.455 119.850 120.300 0.008 0.000 2.696 224 Y HA 0.384 4.934 4.550 -0.000 0.000 0.260 224 Y C -0.569 175.331 175.900 -0.000 0.000 1.165 224 Y CA -0.440 57.663 58.100 0.004 0.000 1.189 224 Y CB 0.538 39.005 38.460 0.012 0.000 1.180 224 Y HN -0.014 nan 8.280 nan 0.000 0.538 225 L N 1.254 122.471 121.223 -0.010 0.000 2.316 225 L HA 0.569 4.909 4.340 -0.000 0.000 0.280 225 L C -0.754 176.069 176.870 -0.078 0.000 1.006 225 L CA -0.110 54.706 54.840 -0.040 0.000 0.836 225 L CB 1.261 43.329 42.059 0.015 0.000 1.221 225 L HN 0.064 nan 8.230 nan 0.000 0.418 226 T N 1.940 116.429 114.554 -0.108 0.000 2.885 226 T HA 0.535 4.885 4.350 -0.000 0.000 0.322 226 T C 0.331 174.984 174.700 -0.077 0.000 1.387 226 T CA 0.375 62.419 62.100 -0.094 0.000 1.041 226 T CB 1.548 70.348 68.868 -0.114 0.000 1.287 226 T HN 0.877 nan 8.240 nan 0.000 0.491 227 G N 2.419 111.188 108.800 -0.051 0.000 2.143 227 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.248 227 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.248 227 G C -0.122 174.773 174.900 -0.009 0.000 0.991 227 G CA 0.316 45.395 45.100 -0.035 0.000 0.689 227 G HN 0.718 nan 8.290 nan 0.000 0.522 228 Q N -0.708 119.094 119.800 0.003 0.000 2.351 228 Q HA 0.775 5.115 4.340 -0.000 0.000 0.273 228 Q C 0.025 176.062 176.000 0.062 0.000 1.077 228 Q CA -0.034 55.788 55.803 0.031 0.000 0.843 228 Q CB 2.139 30.889 28.738 0.020 0.000 1.367 228 Q HN 0.848 nan 8.270 nan 0.000 0.449 229 A N 0.977 123.860 122.820 0.106 0.000 2.305 229 A HA 0.677 4.996 4.320 -0.000 0.000 0.322 229 A C -0.742 176.920 177.584 0.130 0.000 1.187 229 A CA -0.514 51.617 52.037 0.156 0.000 0.825 229 A CB 0.919 20.105 19.000 0.310 0.000 1.164 229 A HN 0.356 nan 8.150 nan 0.000 0.498 230 V N 2.132 122.110 119.914 0.106 0.000 2.409 230 V HA 0.575 4.695 4.120 -0.000 0.000 0.290 230 V C 0.384 176.521 176.094 0.073 0.000 1.017 230 V CA -0.404 61.936 62.300 0.066 0.000 0.841 230 V CB 1.216 33.066 31.823 0.044 0.000 1.003 230 V HN 1.159 nan 8.190 nan 0.000 0.426 231 A N 4.758 127.608 122.820 0.051 0.000 2.289 231 A HA 0.734 5.054 4.320 -0.000 0.000 0.298 231 A C -0.338 177.260 177.584 0.024 0.000 1.208 231 A CA -0.346 51.721 52.037 0.049 0.000 0.845 231 A CB 0.905 19.910 19.000 0.007 0.000 1.125 231 A HN 0.740 nan 8.150 nan 0.000 0.517 232 V N 4.179 124.106 119.914 0.022 0.000 2.276 232 V HA 0.251 4.371 4.120 -0.000 0.000 0.268 232 V C -0.524 175.571 176.094 0.001 0.000 1.032 232 V CA -0.180 62.128 62.300 0.014 0.000 0.810 232 V CB 0.621 32.452 31.823 0.014 0.000 1.060 232 V HN 0.996 nan 8.190 nan 0.000 0.446 233 D N 1.768 122.178 120.400 0.017 0.000 2.599 233 D HA 0.206 4.846 4.640 -0.000 0.000 0.249 233 D C 1.346 177.682 176.300 0.060 0.000 1.313 233 D CA 0.212 54.223 54.000 0.018 0.000 0.815 233 D CB 0.570 41.408 40.800 0.062 0.000 1.077 233 D HN 0.590 nan 8.370 nan 0.000 0.492 234 G N 0.180 109.010 108.800 0.050 0.000 2.187 234 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.261 234 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.261 234 G C 1.234 176.181 174.900 0.078 0.000 1.000 234 G CA 0.683 45.819 45.100 0.059 0.000 0.718 234 G HN 1.504 nan 8.290 nan 0.000 0.519 235 G N -1.862 106.992 108.800 0.090 0.000 2.176 235 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.232 235 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.232 235 G C 0.973 175.947 174.900 0.125 0.000 0.986 235 G CA 0.960 46.114 45.100 0.090 0.000 0.643 235 G HN 1.426 nan 8.290 nan 0.000 0.522 236 F N 1.099 121.056 119.950 0.012 0.000 2.043 236 F HA -0.038 4.489 4.527 0.000 0.000 0.297 236 F C 2.527 178.369 175.800 0.069 0.000 1.121 236 F CA 2.562 60.577 58.000 0.024 0.000 1.199 236 F CB -0.309 38.720 39.000 0.048 0.000 0.968 236 F HN 0.199 nan 8.300 nan 0.000 0.478 237 L N -0.327 120.979 121.223 0.137 0.000 2.131 237 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 237 L C 2.677 179.507 176.870 -0.067 0.000 1.092 237 L CA 1.045 55.886 54.840 0.001 0.000 0.759 237 L CB -1.056 41.019 42.059 0.026 0.000 0.903 237 L HN 0.287 nan 8.230 nan 0.000 0.435 238 A N -1.031 121.773 122.820 -0.026 0.000 2.014 238 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 238 A C 1.198 178.773 177.584 -0.015 0.000 1.163 238 A CA 0.184 52.205 52.037 -0.027 0.000 0.652 238 A CB -0.525 18.470 19.000 -0.007 0.000 0.808 238 A HN 0.317 nan 8.150 nan 0.000 0.449 239 Y N 0.000 120.213 120.300 -0.145 0.000 2.660 239 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 239 Y CA 0.000 58.013 58.100 -0.145 0.000 1.940 239 Y CB 0.000 38.332 38.460 -0.214 0.000 1.050 239 Y HN 0.000 nan 8.280 nan 0.000 0.758