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 1qvg_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.044 0.000 1.302 2 Q N 0.978 120.740 119.800 -0.063 0.000 2.235 2 Q HA 0.832 5.172 4.340 -0.000 0.000 0.256 2 Q C -1.049 174.895 176.000 -0.094 0.000 0.951 2 Q CA -0.664 55.096 55.803 -0.072 0.000 0.890 2 Q CB 1.708 30.414 28.738 -0.053 0.000 1.279 2 Q HN 0.615 nan 8.270 nan 0.000 0.444 3 A N 1.257 124.014 122.820 -0.104 0.000 2.332 3 A HA 0.566 4.886 4.320 -0.000 0.000 0.300 3 A C -0.703 176.840 177.584 -0.070 0.000 1.153 3 A CA -0.820 51.150 52.037 -0.113 0.000 0.764 3 A CB 0.817 19.709 19.000 -0.180 0.000 1.174 3 A HN 0.642 nan 8.150 nan 0.000 0.467 4 T N 4.293 118.831 114.554 -0.027 0.000 2.776 4 T HA 0.287 4.637 4.350 -0.000 0.000 0.292 4 T C 0.505 175.191 174.700 -0.024 0.000 0.921 4 T CA 0.403 62.472 62.100 -0.053 0.000 1.038 4 T CB -0.848 67.998 68.868 -0.037 0.000 0.910 4 T HN 0.461 nan 8.240 nan 0.000 0.536 5 I N 3.457 123.979 120.570 -0.080 0.000 2.692 5 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 5 I C -0.244 175.796 176.117 -0.129 0.000 1.159 5 I CA -0.171 61.122 61.300 -0.012 0.000 1.423 5 I CB 0.319 38.303 38.000 -0.027 0.000 1.380 5 I HN 0.490 nan 8.210 nan 0.000 0.580 6 Y N 3.444 123.733 120.300 -0.017 0.000 2.485 6 Y HA 0.275 4.825 4.550 -0.000 0.000 0.345 6 Y C 0.152 176.060 175.900 0.013 0.000 0.998 6 Y CA -1.157 56.940 58.100 -0.006 0.000 1.059 6 Y CB 1.260 39.712 38.460 -0.013 0.000 1.234 6 Y HN 0.549 nan 8.280 nan 0.000 0.461 7 D N 1.566 122.057 120.400 0.150 0.000 2.340 7 D HA 0.126 4.766 4.640 -0.000 0.000 0.251 7 D C 0.581 176.964 176.300 0.139 0.000 1.080 7 D CA -0.492 53.576 54.000 0.113 0.000 0.971 7 D CB 1.262 42.100 40.800 0.063 0.000 1.137 7 D HN 0.623 nan 8.370 nan 0.000 0.475 8 L N -0.082 121.216 121.223 0.125 0.000 2.740 8 L HA -0.101 4.239 4.340 -0.000 0.000 0.242 8 L C 0.687 177.621 176.870 0.106 0.000 1.175 8 L CA 0.776 55.695 54.840 0.132 0.000 0.859 8 L CB -0.537 41.595 42.059 0.120 0.000 0.992 8 L HN 0.329 nan 8.230 nan 0.000 0.454 9 D N -0.212 120.248 120.400 0.100 0.000 2.417 9 D HA 0.118 4.758 4.640 -0.000 0.000 0.207 9 D C 1.599 177.960 176.300 0.102 0.000 1.075 9 D CA 0.979 55.028 54.000 0.082 0.000 0.851 9 D CB 1.110 41.948 40.800 0.062 0.000 0.976 9 D HN 0.326 nan 8.370 nan 0.000 0.505 10 G N 1.433 110.324 108.800 0.152 0.000 2.141 10 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.231 10 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.231 10 G C 0.075 175.165 174.900 0.317 0.000 0.984 10 G CA -0.437 44.795 45.100 0.221 0.000 0.660 10 G HN 0.147 nan 8.290 nan 0.000 0.525 11 N N 1.288 120.100 118.700 0.185 0.000 2.443 11 N HA 0.514 5.253 4.740 -0.000 0.000 0.295 11 N C 0.706 176.155 175.510 -0.102 0.000 1.076 11 N CA 0.414 53.506 53.050 0.069 0.000 0.919 11 N CB 1.303 39.807 38.487 0.029 0.000 1.176 11 N HN 0.499 nan 8.380 nan 0.000 0.487 12 T N -1.675 112.715 114.554 -0.273 0.000 2.946 12 T HA -0.005 4.345 4.350 -0.000 0.000 0.311 12 T C 0.089 174.635 174.700 -0.257 0.000 1.063 12 T CA -0.145 61.663 62.100 -0.488 0.000 1.139 12 T CB 0.677 69.329 68.868 -0.360 0.000 0.994 12 T HN 0.473 nan 8.240 nan 0.000 0.547 13 D N 1.854 122.105 120.400 -0.248 0.000 2.846 13 D HA 0.390 5.029 4.640 -0.000 0.000 0.279 13 D C 0.715 176.951 176.300 -0.108 0.000 1.222 13 D CA 0.409 54.333 54.000 -0.126 0.000 0.769 13 D CB -0.001 40.755 40.800 -0.072 0.000 1.299 13 D HN 1.209 nan 8.370 nan 0.000 0.537 14 G N 2.050 110.783 108.800 -0.112 0.000 2.568 14 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.222 14 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.222 14 G C -0.763 174.078 174.900 -0.099 0.000 1.321 14 G CA 0.023 45.072 45.100 -0.086 0.000 0.893 14 G HN 0.622 nan 8.290 nan 0.000 0.569 15 E N -2.590 117.566 120.200 -0.073 0.000 2.472 15 E HA 0.528 4.878 4.350 -0.000 0.000 0.290 15 E C -1.086 175.478 176.600 -0.059 0.000 1.059 15 E CA -1.052 55.305 56.400 -0.072 0.000 0.861 15 E CB 1.174 30.828 29.700 -0.076 0.000 1.213 15 E HN 1.029 nan 8.360 nan 0.000 0.425 16 V N 0.981 120.856 119.914 -0.065 0.000 3.096 16 V HA 0.361 4.481 4.120 -0.000 0.000 0.319 16 V C -0.317 175.729 176.094 -0.079 0.000 1.103 16 V CA -0.933 61.329 62.300 -0.063 0.000 1.016 16 V CB 1.751 33.537 31.823 -0.061 0.000 1.090 16 V HN 0.722 nan 8.190 nan 0.000 0.449 17 D N 1.919 122.277 120.400 -0.070 0.000 2.348 17 D HA 0.239 4.879 4.640 -0.000 0.000 0.253 17 D C -0.236 175.997 176.300 -0.112 0.000 1.161 17 D CA -0.214 53.741 54.000 -0.075 0.000 0.876 17 D CB 1.641 42.412 40.800 -0.048 0.000 1.160 17 D HN 0.288 nan 8.370 nan 0.000 0.459 18 L N 5.856 126.990 121.223 -0.148 0.000 2.456 18 L HA 0.169 4.509 4.340 -0.000 0.000 0.277 18 L C -1.979 174.818 176.870 -0.121 0.000 1.124 18 L CA -1.092 53.600 54.840 -0.247 0.000 0.880 18 L CB 0.002 41.892 42.059 -0.281 0.000 1.192 18 L HN 0.169 nan 8.230 nan 0.000 0.463 19 P HA -0.044 nan 4.420 nan 0.000 0.269 19 P C -0.096 177.290 177.300 0.144 0.000 1.205 19 P CA -0.054 63.086 63.100 0.068 0.000 0.780 19 P CB 0.702 32.477 31.700 0.124 0.000 0.858 20 D N 0.631 121.084 120.400 0.088 0.000 2.123 20 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 20 D C 1.842 178.188 176.300 0.076 0.000 0.992 20 D CA 1.675 55.717 54.000 0.069 0.000 0.833 20 D CB -0.867 39.953 40.800 0.034 0.000 0.954 20 D HN 0.292 nan 8.370 nan 0.000 0.455 21 V N -0.865 119.081 119.914 0.052 0.000 2.370 21 V HA -0.279 3.841 4.120 -0.000 0.000 0.252 21 V C 1.996 178.029 176.094 -0.102 0.000 1.068 21 V CA 1.437 63.703 62.300 -0.057 0.000 1.061 21 V CB -1.404 30.324 31.823 -0.158 0.000 0.656 21 V HN -0.006 nan 8.190 nan 0.000 0.455 22 F N 1.130 121.044 119.950 -0.061 0.000 2.722 22 F HA 0.100 4.627 4.527 -0.000 0.000 0.298 22 F C 2.219 177.994 175.800 -0.041 0.000 1.175 22 F CA 1.253 59.215 58.000 -0.063 0.000 1.462 22 F CB -0.592 38.345 39.000 -0.105 0.000 1.111 22 F HN 0.298 nan 8.300 nan 0.000 0.592 23 E N -1.253 119.005 120.200 0.097 0.000 2.489 23 E HA 0.053 4.403 4.350 -0.000 0.000 0.204 23 E C 0.525 177.136 176.600 0.019 0.000 1.006 23 E CA -0.027 56.406 56.400 0.056 0.000 0.936 23 E CB 0.297 30.024 29.700 0.046 0.000 1.002 23 E HN 0.058 nan 8.360 nan 0.000 0.488 24 T N 4.498 119.047 114.554 -0.008 0.000 2.908 24 T HA 0.013 4.363 4.350 -0.000 0.000 0.301 24 T C -2.268 172.424 174.700 -0.013 0.000 1.019 24 T CA -0.728 61.358 62.100 -0.022 0.000 1.152 24 T CB 0.416 69.253 68.868 -0.052 0.000 0.966 24 T HN 0.055 nan 8.240 nan 0.000 0.540 25 P HA 0.081 nan 4.420 nan 0.000 0.266 25 P C -0.280 177.017 177.300 -0.005 0.000 1.215 25 P CA -0.268 62.831 63.100 -0.002 0.000 0.763 25 P CB 0.298 31.997 31.700 -0.001 0.000 0.806 26 V N 5.509 125.424 119.914 0.001 0.000 2.458 26 V HA -0.033 4.087 4.120 -0.000 0.000 0.287 26 V C 1.291 177.386 176.094 0.001 0.000 1.009 26 V CA 0.675 62.975 62.300 0.001 0.000 1.091 26 V CB -0.668 31.161 31.823 0.010 0.000 0.960 26 V HN 0.504 nan 8.190 nan 0.000 0.476 27 R N 3.811 124.309 120.500 -0.003 0.000 2.505 27 R HA 0.266 4.606 4.340 -0.000 0.000 0.284 27 R C 1.351 177.651 176.300 -0.001 0.000 1.324 27 R CA 0.384 56.483 56.100 -0.002 0.000 1.432 27 R CB 0.596 30.892 30.300 -0.005 0.000 1.107 27 R HN 0.823 nan 8.270 nan 0.000 0.587 28 S N 1.256 116.958 115.700 0.003 0.000 2.419 28 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 28 S C 1.308 175.910 174.600 0.003 0.000 1.016 28 S CA 1.327 59.529 58.200 0.005 0.000 0.974 28 S CB -0.214 62.991 63.200 0.008 0.000 0.786 28 S HN 0.708 nan 8.310 nan 0.000 0.492 29 D N 2.412 122.814 120.400 0.002 0.000 2.097 29 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 29 D C 2.124 178.424 176.300 -0.000 0.000 0.984 29 D CA 0.951 54.951 54.000 0.001 0.000 0.826 29 D CB -0.720 40.081 40.800 0.001 0.000 0.973 29 D HN 0.476 nan 8.370 nan 0.000 0.460 30 L N 0.334 121.556 121.223 -0.002 0.000 2.046 30 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 30 L C 2.927 179.796 176.870 -0.003 0.000 1.077 30 L CA 0.750 55.588 54.840 -0.003 0.000 0.747 30 L CB -0.402 41.654 42.059 -0.005 0.000 0.896 30 L HN -0.018 nan 8.230 nan 0.000 0.432 31 I N 0.023 120.592 120.570 -0.003 0.000 2.163 31 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 31 I C 2.677 178.794 176.117 0.001 0.000 1.085 31 I CA 1.589 62.887 61.300 -0.002 0.000 1.347 31 I CB -0.981 37.018 38.000 -0.001 0.000 1.044 31 I HN 0.298 nan 8.210 nan 0.000 0.408 32 G N 0.738 109.539 108.800 0.002 0.000 2.446 32 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 32 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 32 G C 1.711 176.612 174.900 0.002 0.000 1.168 32 G CA 0.987 46.089 45.100 0.003 0.000 0.771 32 G HN 0.328 nan 8.290 nan 0.000 0.551 33 K N 0.533 120.934 120.400 0.001 0.000 2.097 33 K HA 0.032 4.352 4.320 -0.000 0.000 0.206 33 K C 2.726 179.327 176.600 0.002 0.000 1.049 33 K CA 1.226 57.514 56.287 0.001 0.000 0.933 33 K CB -0.259 32.241 32.500 0.000 0.000 0.717 33 K HN 0.245 nan 8.250 nan 0.000 0.442 34 A N 0.300 123.120 122.820 0.001 0.000 1.968 34 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 34 A C 2.109 179.694 177.584 0.002 0.000 1.169 34 A CA 1.128 53.165 52.037 0.001 0.000 0.638 34 A CB -0.236 18.763 19.000 -0.002 0.000 0.812 34 A HN 0.158 nan 8.150 nan 0.000 0.446 35 V N -0.373 119.543 119.914 0.003 0.000 2.453 35 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 35 V C 2.544 178.641 176.094 0.006 0.000 1.048 35 V CA 1.948 64.250 62.300 0.005 0.000 1.049 35 V CB -0.751 31.075 31.823 0.005 0.000 0.672 35 V HN 0.524 nan 8.190 nan 0.000 0.457 36 R N 0.106 120.609 120.500 0.005 0.000 2.080 36 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 36 R C 2.453 178.757 176.300 0.007 0.000 1.137 36 R CA 1.735 57.838 56.100 0.006 0.000 0.943 36 R CB -0.599 29.704 30.300 0.005 0.000 0.846 36 R HN 0.514 nan 8.270 nan 0.000 0.431 37 A N 0.670 123.494 122.820 0.006 0.000 1.908 37 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 37 A C 2.315 179.903 177.584 0.008 0.000 1.181 37 A CA 1.939 53.980 52.037 0.007 0.000 0.627 37 A CB -0.820 18.183 19.000 0.005 0.000 0.818 37 A HN 0.502 nan 8.150 nan 0.000 0.445 38 A N -1.073 121.751 122.820 0.007 0.000 1.933 38 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 38 A C 2.125 179.714 177.584 0.009 0.000 1.175 38 A CA 1.698 53.739 52.037 0.008 0.000 0.628 38 A CB -0.504 18.500 19.000 0.007 0.000 0.814 38 A HN 0.667 nan 8.150 nan 0.000 0.444 39 Q N -1.043 118.762 119.800 0.009 0.000 2.172 39 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 39 Q C 2.367 178.375 176.000 0.013 0.000 0.964 39 Q CA 1.021 56.830 55.803 0.010 0.000 0.855 39 Q CB -0.244 28.500 28.738 0.009 0.000 0.918 39 Q HN 0.694 nan 8.270 nan 0.000 0.444 40 A N 1.353 124.181 122.820 0.014 0.000 1.898 40 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 40 A C 1.674 179.270 177.584 0.021 0.000 1.183 40 A CA 1.033 53.082 52.037 0.019 0.000 0.622 40 A CB -0.355 18.656 19.000 0.018 0.000 0.824 40 A HN 0.283 nan 8.150 nan 0.000 0.444 41 N N 0.416 119.126 118.700 0.017 0.000 2.430 41 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 41 N C 1.510 177.031 175.510 0.018 0.000 1.032 41 N CA 1.552 54.612 53.050 0.016 0.000 0.893 41 N CB -0.349 38.145 38.487 0.013 0.000 0.957 41 N HN 0.801 nan 8.380 nan 0.000 0.442 42 R N -0.209 120.301 120.500 0.017 0.000 2.334 42 R HA 0.239 4.579 4.340 -0.000 0.000 0.216 42 R C 0.008 176.320 176.300 0.020 0.000 0.905 42 R CA -0.244 55.866 56.100 0.017 0.000 1.064 42 R CB 0.183 30.491 30.300 0.013 0.000 1.046 42 R HN -0.239 nan 8.270 nan 0.000 0.508 43 K N 2.329 122.745 120.400 0.026 0.000 2.350 43 K HA 0.096 4.416 4.320 -0.000 0.000 0.279 43 K C -0.402 176.228 176.600 0.051 0.000 1.027 43 K CA 0.132 56.440 56.287 0.034 0.000 0.969 43 K CB 0.942 33.469 32.500 0.045 0.000 0.954 43 K HN 0.208 nan 8.250 nan 0.000 0.474 44 Q N 1.615 121.447 119.800 0.053 0.000 2.243 44 Q HA 0.159 4.499 4.340 -0.000 0.000 0.252 44 Q C -0.680 175.415 176.000 0.158 0.000 0.909 44 Q CA -0.773 55.075 55.803 0.075 0.000 0.922 44 Q CB 1.080 29.847 28.738 0.048 0.000 1.215 44 Q HN 0.446 nan 8.270 nan 0.000 0.427 45 D N 1.930 122.413 120.400 0.138 0.000 2.424 45 D HA 0.131 4.771 4.640 -0.000 0.000 0.244 45 D C -0.752 175.685 176.300 0.229 0.000 1.134 45 D CA 0.725 54.815 54.000 0.150 0.000 0.881 45 D CB 0.307 41.142 40.800 0.059 0.000 1.191 45 D HN 0.372 nan 8.370 nan 0.000 0.445 46 Y N -0.778 119.524 120.300 0.004 0.000 2.728 46 Y HA 0.761 5.311 4.550 -0.000 0.000 0.330 46 Y C -0.173 175.730 175.900 0.003 0.000 1.234 46 Y CA -1.190 56.913 58.100 0.004 0.000 1.070 46 Y CB 1.375 39.838 38.460 0.004 0.000 1.300 46 Y HN 0.505 nan 8.280 nan 0.000 0.467 47 G N 0.363 109.190 108.800 0.046 0.000 2.368 47 G HA2 0.420 4.380 3.960 -0.000 0.000 0.303 47 G HA3 0.420 4.380 3.960 -0.000 0.000 0.303 47 G C -1.387 173.530 174.900 0.028 0.000 1.590 47 G CA -0.598 44.455 45.100 -0.078 0.000 0.938 47 G HN 1.228 nan 8.290 nan 0.000 0.675 48 S N 0.698 116.408 115.700 0.016 0.000 2.593 48 S HA 0.454 4.924 4.470 -0.000 0.000 0.269 48 S C 0.310 174.915 174.600 0.008 0.000 1.334 48 S CA -0.226 57.989 58.200 0.026 0.000 1.015 48 S CB 1.498 64.710 63.200 0.020 0.000 0.912 48 S HN 0.801 nan 8.310 nan 0.000 0.541 49 D N 0.820 121.234 120.400 0.023 0.000 2.571 49 D HA -0.055 4.585 4.640 -0.000 0.000 0.231 49 D C 1.137 177.433 176.300 -0.007 0.000 1.133 49 D CA 0.217 54.235 54.000 0.029 0.000 0.862 49 D CB 0.573 41.406 40.800 0.056 0.000 1.179 49 D HN 0.632 nan 8.370 nan 0.000 0.474 50 E N 2.987 123.166 120.200 -0.035 0.000 2.153 50 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 50 E C 0.860 177.268 176.600 -0.320 0.000 0.988 50 E CA 1.074 57.365 56.400 -0.182 0.000 0.811 50 E CB -0.057 29.498 29.700 -0.241 0.000 0.746 50 E HN 0.648 nan 8.360 nan 0.000 0.466 51 Y N 0.012 120.309 120.300 -0.005 0.000 2.555 51 Y HA 0.340 4.890 4.550 -0.000 0.000 0.259 51 Y C 0.616 176.512 175.900 -0.006 0.000 1.179 51 Y CA -0.459 57.637 58.100 -0.007 0.000 1.230 51 Y CB 0.626 39.083 38.460 -0.005 0.000 1.146 51 Y HN -0.148 nan 8.280 nan 0.000 0.526 52 A N 0.486 123.359 122.820 0.089 0.000 2.515 52 A HA 0.407 4.727 4.320 -0.000 0.000 0.263 52 A C 1.564 179.175 177.584 0.045 0.000 1.096 52 A CA 1.011 53.085 52.037 0.062 0.000 0.769 52 A CB -0.838 18.183 19.000 0.035 0.000 1.040 52 A HN 0.910 nan 8.150 nan 0.000 0.505 53 G N 1.414 110.243 108.800 0.049 0.000 2.199 53 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 53 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 53 G C 0.645 175.571 174.900 0.043 0.000 0.982 53 G CA 0.504 45.624 45.100 0.034 0.000 0.632 53 G HN 0.806 nan 8.290 nan 0.000 0.529 54 L N -0.252 121.019 121.223 0.080 0.000 2.585 54 L HA 0.296 4.636 4.340 -0.000 0.000 0.226 54 L C 1.722 178.649 176.870 0.094 0.000 1.113 54 L CA -0.141 54.761 54.840 0.102 0.000 0.876 54 L CB 0.189 42.357 42.059 0.180 0.000 1.072 54 L HN 0.069 nan 8.230 nan 0.000 0.468 55 R N 0.669 121.212 120.500 0.071 0.000 4.154 55 R HA 0.143 4.483 4.340 -0.000 0.000 0.186 55 R C -0.214 176.091 176.300 0.008 0.000 1.750 55 R CA 0.161 56.275 56.100 0.023 0.000 1.431 55 R CB -0.091 30.216 30.300 0.013 0.000 1.383 55 R HN -0.056 nan 8.270 nan 0.000 0.788 56 T N -0.459 114.099 114.554 0.007 0.000 2.977 56 T HA 0.252 4.602 4.350 -0.000 0.000 0.345 56 T C -2.443 172.252 174.700 -0.010 0.000 1.562 56 T CA -1.168 60.931 62.100 -0.002 0.000 1.090 56 T CB 1.574 70.444 68.868 0.003 0.000 1.383 56 T HN 0.175 nan 8.240 nan 0.000 0.484 57 P HA 0.394 nan 4.420 nan 0.000 0.268 57 P C 0.427 177.699 177.300 -0.046 0.000 1.329 57 P CA -0.114 62.967 63.100 -0.031 0.000 0.899 57 P CB -0.230 31.450 31.700 -0.033 0.000 1.378 58 A N 1.028 123.823 122.820 -0.040 0.000 2.622 58 A HA -0.064 4.256 4.320 -0.000 0.000 0.235 58 A C 0.314 177.845 177.584 -0.089 0.000 1.013 58 A CA 0.865 52.867 52.037 -0.058 0.000 0.765 58 A CB -0.242 18.740 19.000 -0.029 0.000 0.921 58 A HN 0.307 nan 8.150 nan 0.000 0.506 59 E N 0.525 120.631 120.200 -0.157 0.000 2.393 59 E HA 0.448 4.797 4.350 -0.000 0.000 0.273 59 E C -0.974 175.467 176.600 -0.265 0.000 0.918 59 E CA -0.718 55.566 56.400 -0.194 0.000 0.773 59 E CB 2.101 31.663 29.700 -0.229 0.000 1.275 59 E HN 0.594 nan 8.360 nan 0.000 0.451 60 S N 0.830 116.421 115.700 -0.181 0.000 2.499 60 S HA 0.230 4.700 4.470 -0.000 0.000 0.279 60 S C 0.340 174.847 174.600 -0.156 0.000 1.219 60 S CA -0.431 57.707 58.200 -0.104 0.000 1.062 60 S CB 0.160 63.358 63.200 -0.004 0.000 0.978 60 S HN 0.456 nan 8.310 nan 0.000 0.489 61 F N 3.973 123.916 119.950 -0.012 0.000 2.502 61 F HA 0.222 4.749 4.527 -0.000 0.000 0.298 61 F C 1.917 177.671 175.800 -0.077 0.000 1.111 61 F CA 0.904 58.888 58.000 -0.027 0.000 1.445 61 F CB -0.636 38.363 39.000 -0.001 0.000 1.081 61 F HN 0.959 nan 8.300 nan 0.000 0.558 62 G N -0.183 108.624 108.800 0.011 0.000 2.632 62 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.224 62 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.224 62 G C -0.051 174.776 174.900 -0.122 0.000 1.341 62 G CA -0.573 44.338 45.100 -0.316 0.000 0.880 62 G HN 0.224 nan 8.290 nan 0.000 0.566 63 S N -0.150 115.484 115.700 -0.111 0.000 2.596 63 S HA 0.536 5.006 4.470 -0.000 0.000 0.260 63 S C 1.587 176.238 174.600 0.085 0.000 1.336 63 S CA 1.540 59.827 58.200 0.146 0.000 0.993 63 S CB 0.991 64.270 63.200 0.132 0.000 0.923 63 S HN 2.658 nan 8.310 nan 0.000 0.567 64 G N 0.860 109.707 108.800 0.078 0.000 2.307 64 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.210 64 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.210 64 G C 0.441 175.349 174.900 0.013 0.000 1.005 64 G CA 0.064 45.188 45.100 0.040 0.000 0.634 64 G HN 0.738 nan 8.290 nan 0.000 0.496 65 R N 0.493 120.997 120.500 0.007 0.000 2.629 65 R HA 0.526 4.866 4.340 -0.000 0.000 0.386 65 R C 1.310 177.594 176.300 -0.026 0.000 1.071 65 R CA 0.532 56.609 56.100 -0.040 0.000 1.104 65 R CB 0.276 30.503 30.300 -0.123 0.000 1.370 65 R HN 1.509 nan 8.270 nan 0.000 0.574 66 G N 1.374 110.178 108.800 0.006 0.000 2.305 66 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.287 66 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.287 66 G C -0.376 174.525 174.900 0.002 0.000 1.036 66 G CA 0.663 45.765 45.100 0.004 0.000 0.887 66 G HN 0.524 nan 8.290 nan 0.000 0.505 67 Q N -0.964 118.851 119.800 0.025 0.000 2.394 67 Q HA 0.747 5.087 4.340 -0.000 0.000 0.273 67 Q C 0.330 176.368 176.000 0.064 0.000 1.089 67 Q CA -0.121 55.703 55.803 0.034 0.000 0.812 67 Q CB 1.743 30.501 28.738 0.033 0.000 1.353 67 Q HN 0.962 nan 8.270 nan 0.000 0.438 68 A N 1.571 124.412 122.820 0.034 0.000 2.445 68 A HA 0.147 4.467 4.320 -0.000 0.000 0.242 68 A C -0.913 176.740 177.584 0.115 0.000 1.075 68 A CA 0.038 52.070 52.037 -0.008 0.000 0.777 68 A CB -0.051 18.940 19.000 -0.016 0.000 1.013 68 A HN 0.878 nan 8.150 nan 0.000 0.493 69 H N 0.740 119.839 119.070 0.048 0.000 3.330 69 H HA 0.348 4.904 4.556 -0.000 0.000 0.260 69 H C -0.790 174.566 175.328 0.047 0.000 1.439 69 H CA -0.402 55.680 56.048 0.056 0.000 1.540 69 H CB -0.190 29.596 29.762 0.039 0.000 1.698 69 H HN 0.269 nan 8.280 nan 0.000 0.516 70 V N 4.782 124.798 119.914 0.170 0.000 2.531 70 V HA 0.202 4.322 4.120 -0.000 0.000 0.301 70 V C -2.178 173.971 176.094 0.091 0.000 1.034 70 V CA -2.335 60.028 62.300 0.104 0.000 0.865 70 V CB 2.042 33.915 31.823 0.082 0.000 0.995 70 V HN 0.506 nan 8.190 nan 0.000 0.424 71 P HA 0.246 nan 4.420 nan 0.000 0.264 71 P C -0.671 176.639 177.300 0.017 0.000 1.193 71 P CA 0.205 63.303 63.100 -0.002 0.000 0.763 71 P CB 0.451 32.142 31.700 -0.014 0.000 0.810 72 K N 2.206 122.605 120.400 -0.002 0.000 2.444 72 K HA 0.756 5.076 4.320 -0.000 0.000 0.252 72 K C -1.341 175.262 176.600 0.004 0.000 0.993 72 K CA -0.953 55.368 56.287 0.056 0.000 0.847 72 K CB 1.891 34.513 32.500 0.204 0.000 1.340 72 K HN 0.196 nan 8.250 nan 0.000 0.446 73 L N 1.547 122.794 121.223 0.039 0.000 2.493 73 L HA 0.307 4.647 4.340 -0.000 0.000 0.265 73 L C -1.391 175.512 176.870 0.053 0.000 0.954 73 L CA 0.009 54.862 54.840 0.022 0.000 0.844 73 L CB 1.851 43.910 42.059 0.000 0.000 1.302 73 L HN 0.659 nan 8.230 nan 0.000 0.405 74 D N 4.211 124.650 120.400 0.065 0.000 2.708 74 D HA -0.186 4.454 4.640 -0.000 0.000 0.236 74 D C 1.133 177.480 176.300 0.079 0.000 1.146 74 D CA 1.746 55.786 54.000 0.066 0.000 0.662 74 D CB -1.007 39.817 40.800 0.040 0.000 1.059 74 D HN 1.235 nan 8.370 nan 0.000 0.428 75 G N -0.273 108.604 108.800 0.128 0.000 2.180 75 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.263 75 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.263 75 G C 0.374 175.327 174.900 0.089 0.000 0.989 75 G CA 0.788 45.961 45.100 0.121 0.000 0.692 75 G HN 0.633 nan 8.290 nan 0.000 0.526 76 R N 0.168 120.716 120.500 0.080 0.000 2.494 76 R HA 0.694 5.034 4.340 -0.000 0.000 0.305 76 R C 0.594 176.930 176.300 0.060 0.000 0.959 76 R CA 0.058 56.192 56.100 0.057 0.000 0.864 76 R CB 0.984 31.308 30.300 0.040 0.000 1.159 76 R HN 0.556 nan 8.270 nan 0.000 0.446 77 A N 3.786 126.638 122.820 0.054 0.000 2.425 77 A HA 0.432 4.752 4.320 -0.000 0.000 0.249 77 A C -0.245 177.359 177.584 0.033 0.000 1.084 77 A CA 0.118 52.185 52.037 0.050 0.000 0.781 77 A CB 0.448 19.476 19.000 0.046 0.000 1.019 77 A HN 0.839 nan 8.150 nan 0.000 0.490 78 R N -0.514 120.002 120.500 0.026 0.000 2.766 78 R HA 0.593 4.933 4.340 -0.000 0.000 0.270 78 R C 0.854 177.161 176.300 0.011 0.000 1.035 78 R CA -0.254 55.856 56.100 0.017 0.000 0.911 78 R CB 1.177 31.486 30.300 0.014 0.000 1.243 78 R HN 0.991 nan 8.270 nan 0.000 0.460 79 R N -0.521 119.985 120.500 0.010 0.000 1.200 79 R HA -0.227 4.113 4.340 -0.000 0.000 0.019 79 R C -0.006 176.293 176.300 -0.001 0.000 0.961 79 R CA 1.995 58.099 56.100 0.006 0.000 1.980 79 R CB -1.934 28.369 30.300 0.005 0.000 0.141 79 R HN 0.438 nan 8.270 nan 0.000 0.730 80 V N 0.029 119.942 119.914 -0.001 0.000 2.928 80 V HA 0.045 4.165 4.120 -0.000 0.000 0.307 80 V C -1.514 174.572 176.094 -0.013 0.000 1.105 80 V CA 0.092 62.387 62.300 -0.008 0.000 1.223 80 V CB 0.669 32.493 31.823 0.001 0.000 0.930 80 V HN 0.344 nan 8.190 nan 0.000 0.499 81 P HA -0.183 nan 4.420 nan 0.000 0.216 81 P C 1.499 178.789 177.300 -0.016 0.000 1.150 81 P CA 1.781 64.862 63.100 -0.031 0.000 0.843 81 P CB -0.068 31.599 31.700 -0.055 0.000 0.787 82 Q N -0.683 119.112 119.800 -0.009 0.000 2.373 82 Q HA 0.141 4.481 4.340 -0.000 0.000 0.206 82 Q C 0.021 176.024 176.000 0.004 0.000 0.942 82 Q CA 0.164 55.966 55.803 -0.002 0.000 0.953 82 Q CB -0.282 28.457 28.738 0.001 0.000 1.022 82 Q HN 0.029 nan 8.270 nan 0.000 0.502 83 A N 0.769 123.591 122.820 0.004 0.000 2.304 83 A HA 0.538 4.858 4.320 -0.000 0.000 0.323 83 A C -0.243 177.346 177.584 0.009 0.000 1.195 83 A CA -0.671 51.372 52.037 0.010 0.000 0.826 83 A CB 1.428 20.437 19.000 0.014 0.000 1.184 83 A HN 0.130 nan 8.150 nan 0.000 0.496 84 V N 4.098 124.018 119.914 0.011 0.000 2.617 84 V HA 0.090 4.210 4.120 -0.000 0.000 0.304 84 V C 0.642 176.743 176.094 0.012 0.000 1.040 84 V CA 0.634 62.940 62.300 0.010 0.000 1.149 84 V CB 0.274 32.104 31.823 0.011 0.000 0.914 84 V HN 1.045 nan 8.190 nan 0.000 0.487 85 K N 1.027 121.433 120.400 0.011 0.000 3.553 85 K HA -0.139 4.181 4.320 -0.000 0.000 0.303 85 K C 0.560 177.167 176.600 0.011 0.000 1.327 85 K CA 1.166 57.460 56.287 0.012 0.000 0.983 85 K CB -1.969 30.539 32.500 0.014 0.000 1.275 85 K HN 1.033 nan 8.250 nan 0.000 0.453 86 G N 1.193 109.998 108.800 0.008 0.000 2.580 86 G HA2 0.416 4.375 3.960 -0.000 0.000 0.278 86 G HA3 0.416 4.375 3.960 -0.000 0.000 0.278 86 G C 0.242 175.140 174.900 -0.002 0.000 1.212 86 G CA -0.255 44.847 45.100 0.003 0.000 0.939 86 G HN 0.331 nan 8.290 nan 0.000 0.513 87 R N -1.206 119.288 120.500 -0.010 0.000 2.774 87 R HA 0.365 4.705 4.340 -0.000 0.000 0.269 87 R C 0.019 176.299 176.300 -0.034 0.000 1.068 87 R CA -0.197 55.891 56.100 -0.020 0.000 1.180 87 R CB 0.368 30.648 30.300 -0.033 0.000 1.077 87 R HN 0.284 nan 8.270 nan 0.000 0.513 88 S N 0.630 116.308 115.700 -0.036 0.000 2.439 88 S HA 0.302 4.772 4.470 -0.000 0.000 0.282 88 S C 1.255 175.803 174.600 -0.086 0.000 1.170 88 S CA -0.015 58.161 58.200 -0.040 0.000 1.054 88 S CB 0.951 64.141 63.200 -0.016 0.000 0.956 88 S HN 0.717 nan 8.310 nan 0.000 0.490 89 A N 4.915 127.657 122.820 -0.130 0.000 1.870 89 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 89 A C 0.776 178.081 177.584 -0.466 0.000 1.224 89 A CA 1.548 53.401 52.037 -0.306 0.000 0.650 89 A CB -0.566 18.244 19.000 -0.316 0.000 0.836 89 A HN 0.912 nan 8.150 nan 0.000 0.454 90 H N -0.767 118.292 119.070 -0.019 0.000 2.716 90 H HA 0.401 4.957 4.556 -0.000 0.000 0.260 90 H C -2.556 172.757 175.328 -0.025 0.000 1.280 90 H CA -1.704 54.329 56.048 -0.025 0.000 1.506 90 H CB 0.578 30.328 29.762 -0.021 0.000 1.514 90 H HN 0.483 nan 8.280 nan 0.000 0.502 91 P HA 0.409 nan 4.420 nan 0.000 0.287 91 P C -2.755 174.534 177.300 -0.020 0.000 1.296 91 P CA -1.907 61.202 63.100 0.015 0.000 0.811 91 P CB 0.873 32.568 31.700 -0.008 0.000 1.211 92 P HA 0.313 nan 4.420 nan 0.000 0.272 92 P C -0.744 176.426 177.300 -0.216 0.000 1.223 92 P CA 0.030 63.014 63.100 -0.194 0.000 0.784 92 P CB 0.388 31.932 31.700 -0.259 0.000 0.923 93 K N 0.787 121.026 120.400 -0.267 0.000 2.443 93 K HA 0.285 4.605 4.320 -0.000 0.000 0.252 93 K C 0.875 177.356 176.600 -0.197 0.000 0.933 93 K CA -0.550 55.626 56.287 -0.185 0.000 0.792 93 K CB 1.436 33.868 32.500 -0.114 0.000 1.185 93 K HN 0.199 nan 8.250 nan 0.000 0.425 94 T N 1.874 116.347 114.554 -0.135 0.000 2.685 94 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 94 T C 1.040 175.698 174.700 -0.070 0.000 1.034 94 T CA 1.887 63.934 62.100 -0.089 0.000 1.149 94 T CB -0.068 68.775 68.868 -0.041 0.000 0.860 94 T HN 0.573 nan 8.240 nan 0.000 0.449 95 E N 1.096 121.257 120.200 -0.064 0.000 2.267 95 E HA -0.012 4.338 4.350 -0.000 0.000 0.197 95 E C 1.023 177.594 176.600 -0.048 0.000 0.998 95 E CA 0.553 56.925 56.400 -0.047 0.000 0.830 95 E CB -0.159 29.516 29.700 -0.042 0.000 0.751 95 E HN 0.465 nan 8.360 nan 0.000 0.491 96 K N 1.854 122.212 120.400 -0.070 0.000 2.489 96 K HA -0.074 4.246 4.320 -0.000 0.000 0.278 96 K C -0.436 176.141 176.600 -0.039 0.000 1.000 96 K CA -0.046 56.204 56.287 -0.062 0.000 1.012 96 K CB 0.428 32.873 32.500 -0.091 0.000 0.903 96 K HN -0.148 nan 8.250 nan 0.000 0.485 97 D N 3.986 124.371 120.400 -0.025 0.000 2.365 97 D HA 0.089 4.729 4.640 -0.000 0.000 0.237 97 D C -0.090 176.208 176.300 -0.003 0.000 1.190 97 D CA -0.089 53.905 54.000 -0.011 0.000 0.867 97 D CB 0.616 41.411 40.800 -0.009 0.000 1.050 97 D HN 0.506 nan 8.370 nan 0.000 0.491 98 R N 1.643 122.148 120.500 0.008 0.000 2.466 98 R HA 0.126 4.466 4.340 -0.000 0.000 0.279 98 R C 0.690 177.004 176.300 0.023 0.000 0.976 98 R CA -0.338 55.776 56.100 0.023 0.000 1.081 98 R CB 0.289 30.619 30.300 0.049 0.000 1.215 98 R HN 0.333 nan 8.270 nan 0.000 0.546 99 S N 0.164 115.873 115.700 0.015 0.000 2.654 99 S HA 0.540 5.010 4.470 -0.000 0.000 0.283 99 S C -0.101 174.505 174.600 0.009 0.000 1.180 99 S CA -0.769 57.440 58.200 0.013 0.000 1.021 99 S CB 1.329 64.536 63.200 0.011 0.000 1.018 99 S HN 0.085 nan 8.310 nan 0.000 0.532 100 L N 1.653 122.882 121.223 0.009 0.000 2.362 100 L HA 0.545 4.884 4.340 -0.000 0.000 0.275 100 L C -0.718 176.155 176.870 0.005 0.000 0.998 100 L CA -0.872 53.972 54.840 0.006 0.000 0.820 100 L CB 1.911 43.974 42.059 0.007 0.000 1.270 100 L HN 0.642 nan 8.230 nan 0.000 0.415 101 D N 1.956 122.358 120.400 0.003 0.000 2.387 101 D HA 0.730 5.370 4.640 -0.000 0.000 0.251 101 D C -1.051 175.250 176.300 0.002 0.000 1.141 101 D CA 0.044 54.046 54.000 0.002 0.000 0.987 101 D CB 1.618 42.419 40.800 0.001 0.000 1.116 101 D HN 0.120 nan 8.370 nan 0.000 0.491 102 L N 1.540 122.764 121.223 0.001 0.000 2.705 102 L HA 0.280 4.620 4.340 -0.000 0.000 0.260 102 L C -1.711 175.159 176.870 0.000 0.000 0.921 102 L CA -0.628 54.212 54.840 0.001 0.000 0.948 102 L CB 1.559 43.618 42.059 0.001 0.000 1.427 102 L HN 0.212 nan 8.230 nan 0.000 0.432 103 N N 3.260 121.960 118.700 -0.001 0.000 2.454 103 N HA 0.066 4.806 4.740 -0.000 0.000 0.260 103 N C 0.581 176.090 175.510 -0.001 0.000 1.218 103 N CA -0.010 53.039 53.050 -0.001 0.000 0.904 103 N CB 0.702 39.189 38.487 -0.001 0.000 1.065 103 N HN 0.563 nan 8.380 nan 0.000 0.462 104 D N 2.266 122.666 120.400 -0.001 0.000 2.172 104 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 104 D C 1.234 177.532 176.300 -0.003 0.000 0.999 104 D CA 1.453 55.452 54.000 -0.001 0.000 0.856 104 D CB 0.259 41.059 40.800 -0.000 0.000 0.934 104 D HN 0.530 nan 8.370 nan 0.000 0.453 105 K N 0.485 120.883 120.400 -0.003 0.000 2.026 105 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 105 K C 2.167 178.763 176.600 -0.006 0.000 1.048 105 K CA 0.874 57.158 56.287 -0.004 0.000 0.929 105 K CB -0.066 32.432 32.500 -0.004 0.000 0.713 105 K HN 0.109 nan 8.250 nan 0.000 0.439 106 E N 0.512 120.709 120.200 -0.005 0.000 2.077 106 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 106 E C 2.148 178.744 176.600 -0.006 0.000 0.989 106 E CA 1.012 57.409 56.400 -0.005 0.000 0.800 106 E CB 0.141 29.839 29.700 -0.004 0.000 0.746 106 E HN 0.136 nan 8.360 nan 0.000 0.452 107 R N 0.220 120.717 120.500 -0.005 0.000 2.075 107 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 107 R C 2.256 178.550 176.300 -0.009 0.000 1.126 107 R CA 1.567 57.664 56.100 -0.006 0.000 0.963 107 R CB 0.036 30.334 30.300 -0.003 0.000 0.858 107 R HN 0.225 nan 8.270 nan 0.000 0.435 108 Q N 0.236 120.030 119.800 -0.009 0.000 2.124 108 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 108 Q C 2.087 178.075 176.000 -0.020 0.000 0.977 108 Q CA 1.174 56.969 55.803 -0.013 0.000 0.850 108 Q CB -0.151 28.581 28.738 -0.010 0.000 0.901 108 Q HN 0.215 nan 8.270 nan 0.000 0.429 109 L N 0.850 122.063 121.223 -0.017 0.000 2.079 109 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 109 L C 2.096 178.950 176.870 -0.025 0.000 1.081 109 L CA 2.151 56.978 54.840 -0.021 0.000 0.752 109 L CB -0.883 41.167 42.059 -0.015 0.000 0.896 109 L HN 0.127 nan 8.230 nan 0.000 0.433 110 A N -1.495 121.313 122.820 -0.020 0.000 2.015 110 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 110 A C 2.253 179.820 177.584 -0.028 0.000 1.163 110 A CA 1.552 53.577 52.037 -0.020 0.000 0.646 110 A CB -0.841 18.152 19.000 -0.012 0.000 0.806 110 A HN 0.309 nan 8.150 nan 0.000 0.448 111 V N -0.204 119.692 119.914 -0.030 0.000 2.358 111 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 111 V C 2.629 178.683 176.094 -0.067 0.000 1.047 111 V CA 2.186 64.464 62.300 -0.037 0.000 1.035 111 V CB -0.730 31.076 31.823 -0.027 0.000 0.658 111 V HN 0.533 nan 8.190 nan 0.000 0.452 112 R N -0.180 120.277 120.500 -0.072 0.000 2.070 112 R HA -0.138 4.202 4.340 -0.000 0.000 0.233 112 R C 2.669 178.895 176.300 -0.124 0.000 1.137 112 R CA 1.686 57.720 56.100 -0.110 0.000 0.945 112 R CB -0.678 29.574 30.300 -0.080 0.000 0.845 112 R HN 0.414 nan 8.270 nan 0.000 0.430 113 S N 0.004 115.658 115.700 -0.076 0.000 2.399 113 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 113 S C 1.907 176.471 174.600 -0.059 0.000 1.022 113 S CA 1.119 59.283 58.200 -0.060 0.000 0.983 113 S CB -0.099 63.081 63.200 -0.033 0.000 0.803 113 S HN 0.453 nan 8.310 nan 0.000 0.480 114 A N 1.143 123.928 122.820 -0.058 0.000 1.929 114 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 114 A C 2.009 179.557 177.584 -0.059 0.000 1.176 114 A CA 0.961 52.975 52.037 -0.038 0.000 0.628 114 A CB -0.681 18.304 19.000 -0.025 0.000 0.816 114 A HN 0.485 nan 8.150 nan 0.000 0.444 115 L N 0.023 121.164 121.223 -0.137 0.000 1.971 115 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 115 L C 2.951 179.636 176.870 -0.308 0.000 1.072 115 L CA 2.202 56.874 54.840 -0.281 0.000 0.758 115 L CB -1.387 40.360 42.059 -0.520 0.000 0.889 115 L HN 0.413 nan 8.230 nan 0.000 0.433 116 A N -0.885 121.768 122.820 -0.278 0.000 1.917 116 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 116 A C 2.423 180.026 177.584 0.033 0.000 1.182 116 A CA 2.190 54.171 52.037 -0.094 0.000 0.633 116 A CB -1.037 17.924 19.000 -0.065 0.000 0.819 116 A HN 0.514 nan 8.150 nan 0.000 0.448 117 A N -1.291 121.535 122.820 0.010 0.000 2.024 117 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 117 A C 2.216 179.843 177.584 0.072 0.000 1.164 117 A CA 2.254 54.315 52.037 0.040 0.000 0.643 117 A CB -1.200 17.817 19.000 0.028 0.000 0.806 117 A HN 0.447 nan 8.150 nan 0.000 0.451 118 T N -0.062 114.554 114.554 0.103 0.000 2.915 118 T HA 0.061 4.411 4.350 -0.000 0.000 0.269 118 T C 1.744 176.532 174.700 0.147 0.000 1.071 118 T CA 1.225 63.413 62.100 0.146 0.000 1.132 118 T CB -0.232 68.807 68.868 0.285 0.000 0.878 118 T HN 0.567 nan 8.240 nan 0.000 0.479 119 A N 0.986 123.927 122.820 0.202 0.000 2.302 119 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 119 A C 0.655 178.278 177.584 0.066 0.000 1.243 119 A CA -0.063 52.049 52.037 0.126 0.000 0.856 119 A CB 0.009 19.126 19.000 0.196 0.000 0.893 119 A HN 0.272 nan 8.150 nan 0.000 0.491 120 D N 0.041 120.481 120.400 0.066 0.000 2.464 120 D HA 0.524 5.164 4.640 -0.000 0.000 0.243 120 D C 1.128 177.475 176.300 0.079 0.000 1.104 120 D CA 0.311 54.348 54.000 0.062 0.000 0.883 120 D CB 1.225 42.062 40.800 0.062 0.000 1.050 120 D HN 0.060 nan 8.370 nan 0.000 0.524 121 A N 4.036 126.910 122.820 0.090 0.000 1.958 121 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 121 A C 1.680 179.385 177.584 0.200 0.000 1.178 121 A CA 1.566 53.706 52.037 0.173 0.000 0.642 121 A CB -0.107 18.998 19.000 0.175 0.000 0.816 121 A HN 0.585 nan 8.150 nan 0.000 0.453 122 D N -0.233 120.239 120.400 0.121 0.000 2.097 122 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 122 D C 2.063 178.426 176.300 0.106 0.000 0.984 122 D CA 1.046 55.104 54.000 0.097 0.000 0.826 122 D CB -0.353 40.483 40.800 0.060 0.000 0.973 122 D HN 0.452 nan 8.370 nan 0.000 0.460 123 L N 0.890 122.171 121.223 0.096 0.000 1.990 123 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 123 L C 2.641 179.591 176.870 0.133 0.000 1.072 123 L CA 0.937 55.833 54.840 0.092 0.000 0.755 123 L CB -0.489 41.615 42.059 0.075 0.000 0.889 123 L HN -0.057 nan 8.230 nan 0.000 0.432 124 V N -0.075 119.937 119.914 0.163 0.000 2.546 124 V HA -0.321 3.799 4.120 -0.000 0.000 0.254 124 V C 2.580 178.902 176.094 0.381 0.000 1.076 124 V CA 1.788 64.227 62.300 0.232 0.000 1.087 124 V CB -1.020 30.855 31.823 0.087 0.000 0.674 124 V HN 0.525 nan 8.190 nan 0.000 0.470 125 A N -0.541 122.470 122.820 0.319 0.000 1.970 125 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 125 A C 2.010 179.661 177.584 0.112 0.000 1.170 125 A CA 1.367 53.526 52.037 0.204 0.000 0.645 125 A CB -0.349 18.681 19.000 0.051 0.000 0.816 125 A HN 0.513 nan 8.150 nan 0.000 0.447 126 D N -0.389 120.069 120.400 0.098 0.000 2.123 126 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 126 D C 1.996 178.325 176.300 0.047 0.000 0.976 126 D CA 1.004 55.037 54.000 0.055 0.000 0.831 126 D CB -0.337 40.491 40.800 0.047 0.000 0.974 126 D HN 0.446 nan 8.370 nan 0.000 0.469 127 R N 0.024 120.571 120.500 0.078 0.000 2.211 127 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 127 R C 1.213 177.486 176.300 -0.046 0.000 1.144 127 R CA 1.556 57.678 56.100 0.036 0.000 0.992 127 R CB 0.008 30.369 30.300 0.102 0.000 0.869 127 R HN 0.320 nan 8.270 nan 0.000 0.462 128 G N -1.550 107.249 108.800 -0.002 0.000 2.211 128 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.201 128 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.201 128 G C -0.452 174.438 174.900 -0.016 0.000 0.997 128 G CA 0.060 45.134 45.100 -0.045 0.000 0.652 128 G HN 0.525 nan 8.290 nan 0.000 0.500 129 H N 1.551 120.689 119.070 0.114 0.000 2.972 129 H HA 0.407 4.963 4.556 -0.000 0.000 0.343 129 H C 0.074 175.529 175.328 0.211 0.000 1.054 129 H CA 0.585 56.736 56.048 0.171 0.000 1.412 129 H CB 0.641 30.534 29.762 0.217 0.000 1.385 129 H HN 0.082 nan 8.280 nan 0.000 0.600 130 E N 3.721 124.104 120.200 0.304 0.000 2.146 130 E HA 0.269 4.619 4.350 -0.000 0.000 0.282 130 E C -0.833 175.927 176.600 0.267 0.000 0.989 130 E CA -0.364 56.124 56.400 0.148 0.000 0.799 130 E CB 0.778 30.520 29.700 0.069 0.000 1.088 130 E HN 0.491 nan 8.360 nan 0.000 0.397 131 F N -0.765 119.195 119.950 0.017 0.000 2.769 131 F HA 0.379 4.906 4.527 -0.000 0.000 0.313 131 F C -1.007 174.792 175.800 -0.001 0.000 1.146 131 F CA -1.005 56.994 58.000 -0.001 0.000 0.934 131 F CB 1.281 40.265 39.000 -0.026 0.000 1.283 131 F HN 0.004 nan 8.300 nan 0.000 0.443 132 D N 2.356 122.827 120.400 0.119 0.000 2.795 132 D HA 0.218 4.858 4.640 -0.000 0.000 0.335 132 D C -0.730 175.652 176.300 0.137 0.000 1.262 132 D CA -0.051 53.968 54.000 0.032 0.000 0.885 132 D CB 1.122 41.933 40.800 0.018 0.000 1.047 132 D HN 0.608 nan 8.370 nan 0.000 0.500 133 R N 0.430 121.111 120.500 0.302 0.000 2.837 133 R HA 0.268 4.608 4.340 -0.000 0.000 0.271 133 R C -0.390 176.048 176.300 0.231 0.000 0.993 133 R CA -0.484 55.753 56.100 0.228 0.000 0.931 133 R CB 2.007 32.410 30.300 0.172 0.000 1.206 133 R HN -0.180 nan 8.270 nan 0.000 0.474 134 D N 0.620 121.099 120.400 0.133 0.000 2.463 134 D HA 0.045 4.685 4.640 -0.000 0.000 0.237 134 D C -0.419 175.932 176.300 0.085 0.000 1.013 134 D CA 0.635 54.701 54.000 0.110 0.000 0.910 134 D CB 0.682 41.525 40.800 0.071 0.000 1.080 134 D HN 0.476 nan 8.370 nan 0.000 0.498 135 E N 0.571 120.805 120.200 0.057 0.000 2.283 135 E HA 0.524 4.873 4.350 -0.000 0.000 0.271 135 E C -0.696 175.884 176.600 -0.033 0.000 1.031 135 E CA -0.450 55.962 56.400 0.019 0.000 0.868 135 E CB 2.742 32.464 29.700 0.037 0.000 1.094 135 E HN -0.269 nan 8.360 nan 0.000 0.401 136 V N 2.565 122.441 119.914 -0.063 0.000 2.971 136 V HA 0.217 4.337 4.120 -0.000 0.000 0.281 136 V C -2.469 173.567 176.094 -0.097 0.000 1.470 136 V CA -1.436 60.794 62.300 -0.117 0.000 0.966 136 V CB 2.363 34.088 31.823 -0.163 0.000 1.156 136 V HN 0.623 nan 8.190 nan 0.000 0.441 137 P HA 0.215 nan 4.420 nan 0.000 0.274 137 P C -0.632 176.609 177.300 -0.098 0.000 1.260 137 P CA 0.009 63.073 63.100 -0.060 0.000 0.793 137 P CB 0.814 32.605 31.700 0.153 0.000 1.048 138 V N 1.374 121.221 119.914 -0.111 0.000 2.385 138 V HA 0.106 4.226 4.120 -0.000 0.000 0.269 138 V C 0.602 176.661 176.094 -0.058 0.000 1.043 138 V CA -0.383 61.826 62.300 -0.152 0.000 0.906 138 V CB 0.982 32.643 31.823 -0.270 0.000 0.995 138 V HN 0.217 nan 8.190 nan 0.000 0.467 139 V N 6.373 126.287 119.914 -0.001 0.000 2.481 139 V HA 0.558 4.678 4.120 -0.000 0.000 0.286 139 V C 0.041 176.187 176.094 0.087 0.000 1.042 139 V CA -0.292 62.034 62.300 0.044 0.000 0.928 139 V CB 1.796 33.623 31.823 0.007 0.000 0.986 139 V HN 0.616 nan 8.190 nan 0.000 0.462 140 V N 2.820 122.763 119.914 0.049 0.000 2.962 140 V HA 0.485 4.605 4.120 -0.000 0.000 0.313 140 V C 0.111 176.259 176.094 0.090 0.000 1.099 140 V CA -0.817 61.520 62.300 0.061 0.000 0.971 140 V CB 2.606 34.390 31.823 -0.065 0.000 1.028 140 V HN 0.981 nan 8.190 nan 0.000 0.430 141 S N 0.624 116.391 115.700 0.112 0.000 2.560 141 S HA 0.030 4.500 4.470 -0.000 0.000 0.284 141 S C 0.574 175.263 174.600 0.148 0.000 1.327 141 S CA -0.253 58.012 58.200 0.108 0.000 1.055 141 S CB 0.396 63.655 63.200 0.098 0.000 0.868 141 S HN 0.725 nan 8.310 nan 0.000 0.506 142 D N 1.351 121.825 120.400 0.123 0.000 2.357 142 D HA -0.092 4.548 4.640 -0.000 0.000 0.216 142 D C 0.907 177.291 176.300 0.140 0.000 0.973 142 D CA 0.858 54.940 54.000 0.137 0.000 0.912 142 D CB -0.311 40.545 40.800 0.094 0.000 0.900 142 D HN 0.612 nan 8.370 nan 0.000 0.501 143 D N -0.403 120.075 120.400 0.130 0.000 2.263 143 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 143 D C 1.666 178.036 176.300 0.118 0.000 0.971 143 D CA 0.158 54.218 54.000 0.100 0.000 0.867 143 D CB -0.300 40.551 40.800 0.086 0.000 0.929 143 D HN 0.248 nan 8.370 nan 0.000 0.492 144 F N 2.149 122.122 119.950 0.038 0.000 2.126 144 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 144 F C 1.939 177.749 175.800 0.016 0.000 1.096 144 F CA 1.364 59.385 58.000 0.036 0.000 1.255 144 F CB -0.076 38.962 39.000 0.063 0.000 0.997 144 F HN -0.103 nan 8.300 nan 0.000 0.479 145 E N -0.265 119.921 120.200 -0.023 0.000 2.396 145 E HA -0.205 4.145 4.350 -0.000 0.000 0.200 145 E C 1.141 177.645 176.600 -0.160 0.000 1.023 145 E CA 1.047 57.377 56.400 -0.117 0.000 0.857 145 E CB -0.261 29.449 29.700 0.017 0.000 0.775 145 E HN 0.577 nan 8.360 nan 0.000 0.525 146 D N -0.024 120.294 120.400 -0.136 0.000 2.367 146 D HA 0.060 4.700 4.640 -0.000 0.000 0.207 146 D C 0.843 177.054 176.300 -0.149 0.000 1.034 146 D CA 0.078 54.013 54.000 -0.108 0.000 0.861 146 D CB 0.405 41.175 40.800 -0.050 0.000 0.943 146 D HN 0.118 nan 8.370 nan 0.000 0.515 147 L N 0.575 121.653 121.223 -0.241 0.000 2.492 147 L HA -0.033 4.307 4.340 -0.000 0.000 0.280 147 L C 1.461 178.207 176.870 -0.206 0.000 1.240 147 L CA -0.044 54.658 54.840 -0.231 0.000 0.831 147 L CB 0.969 42.825 42.059 -0.338 0.000 1.100 147 L HN -0.178 nan 8.230 nan 0.000 0.505 148 V N -1.181 118.644 119.914 -0.147 0.000 3.305 148 V HA 0.104 4.224 4.120 -0.000 0.000 0.247 148 V C 0.239 176.270 176.094 -0.105 0.000 1.426 148 V CA 0.159 62.386 62.300 -0.120 0.000 1.162 148 V CB 0.570 32.343 31.823 -0.084 0.000 0.961 148 V HN 0.566 nan 8.190 nan 0.000 0.449 149 K N 1.153 121.500 120.400 -0.089 0.000 2.172 149 K HA 0.410 4.730 4.320 -0.000 0.000 0.276 149 K C 1.022 177.577 176.600 -0.074 0.000 1.013 149 K CA -0.072 56.174 56.287 -0.068 0.000 0.913 149 K CB 1.480 33.952 32.500 -0.047 0.000 1.055 149 K HN 0.104 nan 8.250 nan 0.000 0.461 150 T N 1.948 116.463 114.554 -0.064 0.000 2.746 150 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 150 T C 1.623 176.307 174.700 -0.027 0.000 1.039 150 T CA 1.200 63.264 62.100 -0.059 0.000 1.142 150 T CB 0.094 68.936 68.868 -0.042 0.000 0.866 150 T HN 0.441 nan 8.240 nan 0.000 0.444 151 Q N 0.930 120.719 119.800 -0.019 0.000 2.173 151 Q HA -0.190 4.150 4.340 -0.000 0.000 0.208 151 Q C 2.202 178.199 176.000 -0.005 0.000 0.989 151 Q CA 1.446 57.243 55.803 -0.009 0.000 0.872 151 Q CB -0.278 28.452 28.738 -0.013 0.000 0.909 151 Q HN 0.675 nan 8.270 nan 0.000 0.420 152 E N -0.252 119.942 120.200 -0.011 0.000 2.107 152 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 152 E C 2.099 178.721 176.600 0.037 0.000 0.982 152 E CA 0.877 57.278 56.400 0.003 0.000 0.809 152 E CB 0.173 29.865 29.700 -0.013 0.000 0.756 152 E HN 0.108 nan 8.360 nan 0.000 0.459 153 V N 0.840 120.775 119.914 0.035 0.000 2.515 153 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 153 V C 2.258 178.435 176.094 0.137 0.000 1.058 153 V CA 1.037 63.407 62.300 0.117 0.000 1.064 153 V CB -0.334 31.516 31.823 0.046 0.000 0.675 153 V HN 0.123 nan 8.190 nan 0.000 0.461 154 V N -0.079 119.888 119.914 0.087 0.000 2.237 154 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 154 V C 2.591 178.695 176.094 0.017 0.000 1.046 154 V CA 2.418 64.767 62.300 0.082 0.000 1.007 154 V CB -0.796 31.036 31.823 0.015 0.000 0.638 154 V HN 0.555 nan 8.190 nan 0.000 0.445 155 S N 0.181 115.880 115.700 -0.002 0.000 2.359 155 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 155 S C 1.926 176.544 174.600 0.030 0.000 1.039 155 S CA 2.044 60.238 58.200 -0.009 0.000 1.042 155 S CB -0.597 62.603 63.200 0.001 0.000 0.915 155 S HN 0.443 nan 8.310 nan 0.000 0.439 156 L N 1.978 123.244 121.223 0.072 0.000 2.013 156 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 156 L C 1.984 178.899 176.870 0.075 0.000 1.073 156 L CA 1.718 56.613 54.840 0.093 0.000 0.753 156 L CB -0.894 41.259 42.059 0.157 0.000 0.890 156 L HN 0.319 nan 8.230 nan 0.000 0.432 157 L N -0.722 120.568 121.223 0.112 0.000 2.017 157 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 157 L C 2.549 179.475 176.870 0.093 0.000 1.073 157 L CA 1.696 56.608 54.840 0.119 0.000 0.745 157 L CB -0.658 41.541 42.059 0.233 0.000 0.894 157 L HN 0.369 nan 8.230 nan 0.000 0.432 158 E N 0.109 120.348 120.200 0.064 0.000 2.160 158 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 158 E C 2.208 178.825 176.600 0.029 0.000 0.991 158 E CA 1.132 57.550 56.400 0.030 0.000 0.810 158 E CB -0.164 29.490 29.700 -0.078 0.000 0.742 158 E HN 0.520 nan 8.360 nan 0.000 0.466 159 A N 0.772 123.607 122.820 0.025 0.000 2.016 159 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 159 A C 1.964 179.555 177.584 0.012 0.000 1.162 159 A CA 0.623 52.677 52.037 0.028 0.000 0.662 159 A CB -0.173 18.851 19.000 0.041 0.000 0.812 159 A HN 0.126 nan 8.150 nan 0.000 0.450 160 L N -0.350 120.860 121.223 -0.021 0.000 2.612 160 L HA 0.053 4.393 4.340 -0.000 0.000 0.230 160 L C -0.269 176.567 176.870 -0.055 0.000 1.140 160 L CA 0.037 54.812 54.840 -0.109 0.000 0.896 160 L CB -0.268 41.674 42.059 -0.194 0.000 1.065 160 L HN 0.316 nan 8.230 nan 0.000 0.447 161 D N -0.695 119.714 120.400 0.016 0.000 2.837 161 D HA -0.164 4.476 4.640 -0.000 0.000 0.230 161 D C 0.851 177.208 176.300 0.094 0.000 1.152 161 D CA 0.663 54.698 54.000 0.058 0.000 0.736 161 D CB -1.239 39.593 40.800 0.054 0.000 1.084 161 D HN 0.182 nan 8.370 nan 0.000 0.429 162 V N -0.801 119.163 119.914 0.083 0.000 3.556 162 V HA -0.026 4.094 4.120 -0.000 0.000 0.287 162 V C 1.773 177.935 176.094 0.113 0.000 1.422 162 V CA 0.385 62.734 62.300 0.081 0.000 1.038 162 V CB 0.339 32.138 31.823 -0.041 0.000 0.850 162 V HN 0.284 nan 8.190 nan 0.000 0.437 163 H N 1.816 120.919 119.070 0.054 0.000 2.489 163 H HA -0.067 4.489 4.556 -0.000 0.000 0.293 163 H C 2.085 177.455 175.328 0.070 0.000 1.066 163 H CA 1.470 57.557 56.048 0.065 0.000 1.305 163 H CB 0.171 29.967 29.762 0.056 0.000 1.386 163 H HN 0.394 nan 8.280 nan 0.000 0.551 164 A N -0.085 122.780 122.820 0.076 0.000 2.070 164 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 164 A C 2.099 179.679 177.584 -0.007 0.000 1.159 164 A CA 1.824 53.880 52.037 0.033 0.000 0.656 164 A CB -0.428 18.615 19.000 0.071 0.000 0.800 164 A HN 0.598 nan 8.150 nan 0.000 0.453 165 D N -0.301 120.111 120.400 0.020 0.000 2.149 165 D HA -0.043 4.597 4.640 -0.000 0.000 0.201 165 D C 1.683 177.973 176.300 -0.017 0.000 0.972 165 D CA 0.966 55.000 54.000 0.056 0.000 0.835 165 D CB -0.160 40.710 40.800 0.117 0.000 0.966 165 D HN 0.474 nan 8.370 nan 0.000 0.476 166 I N 0.392 120.886 120.570 -0.127 0.000 2.394 166 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 166 I C 1.479 177.495 176.117 -0.168 0.000 1.136 166 I CA 0.721 61.931 61.300 -0.150 0.000 1.425 166 I CB -0.143 37.714 38.000 -0.238 0.000 1.079 166 I HN -0.021 nan 8.210 nan 0.000 0.425 167 D N 0.639 120.904 120.400 -0.225 0.000 2.178 167 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 167 D C 2.182 178.457 176.300 -0.041 0.000 0.980 167 D CA 0.937 54.873 54.000 -0.106 0.000 0.842 167 D CB -0.162 40.606 40.800 -0.053 0.000 0.948 167 D HN 0.272 nan 8.370 nan 0.000 0.472 168 R N 0.578 121.060 120.500 -0.031 0.000 2.066 168 R HA -0.000 4.340 4.340 -0.000 0.000 0.232 168 R C 1.845 178.140 176.300 -0.008 0.000 1.131 168 R CA 1.350 57.445 56.100 -0.009 0.000 0.955 168 R CB -0.117 30.186 30.300 0.006 0.000 0.851 168 R HN 0.042 nan 8.270 nan 0.000 0.432 169 A N 0.352 123.168 122.820 -0.006 0.000 2.235 169 A HA -0.064 4.256 4.320 -0.000 0.000 0.208 169 A C 0.768 178.351 177.584 -0.002 0.000 1.172 169 A CA 0.750 52.788 52.037 0.001 0.000 0.786 169 A CB -0.126 18.884 19.000 0.016 0.000 0.804 169 A HN 0.349 nan 8.150 nan 0.000 0.479 170 D N 0.998 121.392 120.400 -0.009 0.000 2.870 170 D HA 0.161 4.801 4.640 -0.000 0.000 0.241 170 D C -0.479 175.821 176.300 -0.000 0.000 1.234 170 D CA 0.216 54.212 54.000 -0.005 0.000 0.844 170 D CB -0.440 40.357 40.800 -0.004 0.000 1.051 170 D HN 0.526 nan 8.370 nan 0.000 0.469 171 E N -0.188 120.014 120.200 0.003 0.000 2.294 171 E HA 0.171 4.521 4.350 -0.000 0.000 0.272 171 E C -0.595 176.019 176.600 0.022 0.000 0.896 171 E CA -0.640 55.767 56.400 0.012 0.000 0.802 171 E CB 1.379 31.087 29.700 0.013 0.000 1.267 171 E HN 0.145 nan 8.360 nan 0.000 0.406 172 T N 0.189 114.762 114.554 0.032 0.000 2.909 172 T HA 0.379 4.729 4.350 -0.000 0.000 0.289 172 T C -0.035 174.739 174.700 0.125 0.000 1.005 172 T CA -0.827 61.319 62.100 0.076 0.000 1.084 172 T CB 1.690 70.590 68.868 0.053 0.000 0.975 172 T HN 0.283 nan 8.240 nan 0.000 0.509 173 K N 2.750 123.234 120.400 0.140 0.000 2.274 173 K HA 0.438 4.758 4.320 -0.000 0.000 0.262 173 K C -0.822 175.839 176.600 0.101 0.000 0.961 173 K CA -0.855 55.491 56.287 0.098 0.000 0.833 173 K CB 0.912 33.443 32.500 0.051 0.000 1.102 173 K HN 0.694 nan 8.250 nan 0.000 0.436 174 I N 5.434 126.023 120.570 0.032 0.000 2.291 174 I HA 0.100 4.270 4.170 -0.000 0.000 0.292 174 I C 0.214 176.270 176.117 -0.101 0.000 1.064 174 I CA -0.474 60.749 61.300 -0.128 0.000 1.269 174 I CB 0.821 38.728 38.000 -0.156 0.000 1.418 174 I HN 0.516 nan 8.210 nan 0.000 0.485 175 K N 4.496 124.829 120.400 -0.111 0.000 2.469 175 K HA 0.236 4.556 4.320 -0.000 0.000 0.274 175 K C 0.230 176.788 176.600 -0.071 0.000 0.983 175 K CA -0.220 56.024 56.287 -0.073 0.000 0.974 175 K CB 0.560 33.022 32.500 -0.064 0.000 0.913 175 K HN 0.682 nan 8.250 nan 0.000 0.493 176 A N 1.897 124.689 122.820 -0.047 0.000 2.331 176 A HA 0.645 4.965 4.320 -0.000 0.000 0.283 176 A C 0.380 177.941 177.584 -0.039 0.000 1.142 176 A CA 0.388 52.401 52.037 -0.040 0.000 0.812 176 A CB 0.359 19.342 19.000 -0.027 0.000 1.074 176 A HN 0.816 nan 8.150 nan 0.000 0.497 177 G N 0.934 109.711 108.800 -0.039 0.000 2.555 177 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 177 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 177 G C 0.060 174.935 174.900 -0.042 0.000 1.275 177 G CA -0.082 44.997 45.100 -0.035 0.000 0.871 177 G HN 0.766 nan 8.290 nan 0.000 0.603 178 Q N 0.059 119.838 119.800 -0.036 0.000 2.541 178 Q HA 0.058 4.398 4.340 -0.000 0.000 0.215 178 Q C 2.593 178.568 176.000 -0.042 0.000 0.977 178 Q CA 1.003 56.783 55.803 -0.038 0.000 0.934 178 Q CB -0.120 28.600 28.738 -0.030 0.000 0.988 178 Q HN 1.009 nan 8.270 nan 0.000 0.521 179 G N 0.990 109.763 108.800 -0.045 0.000 2.503 179 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.221 179 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.221 179 G C 1.373 176.243 174.900 -0.049 0.000 1.131 179 G CA 1.189 46.262 45.100 -0.045 0.000 0.756 179 G HN 0.433 nan 8.290 nan 0.000 0.572 180 S N 1.150 116.812 115.700 -0.064 0.000 2.381 180 S HA -0.191 4.279 4.470 -0.000 0.000 0.230 180 S C 2.564 177.133 174.600 -0.053 0.000 1.052 180 S CA 2.173 60.326 58.200 -0.078 0.000 1.068 180 S CB -0.563 62.582 63.200 -0.091 0.000 0.918 180 S HN 0.807 nan 8.310 nan 0.000 0.448 181 A N 0.539 123.334 122.820 -0.042 0.000 2.209 181 A HA 0.152 4.472 4.320 -0.000 0.000 0.212 181 A C 1.995 179.564 177.584 -0.025 0.000 1.158 181 A CA 0.654 52.673 52.037 -0.030 0.000 0.742 181 A CB -0.281 18.703 19.000 -0.026 0.000 0.790 181 A HN 0.669 nan 8.150 nan 0.000 0.472 182 R N -1.400 119.083 120.500 -0.028 0.000 2.509 182 R HA 0.296 4.636 4.340 -0.000 0.000 0.300 182 R C 0.889 177.180 176.300 -0.016 0.000 0.985 182 R CA 0.421 56.507 56.100 -0.025 0.000 1.092 182 R CB 0.251 30.529 30.300 -0.035 0.000 1.237 182 R HN 0.550 nan 8.270 nan 0.000 0.546 183 G N 2.031 110.824 108.800 -0.011 0.000 2.132 183 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.228 183 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.228 183 G C 0.305 175.213 174.900 0.014 0.000 1.000 183 G CA -0.266 44.838 45.100 0.007 0.000 0.693 183 G HN 0.342 nan 8.290 nan 0.000 0.515 184 R N -0.246 120.250 120.500 -0.008 0.000 2.865 184 R HA 0.308 4.648 4.340 -0.000 0.000 0.370 184 R C 1.712 177.990 176.300 -0.037 0.000 1.168 184 R CA 0.011 56.110 56.100 -0.002 0.000 1.058 184 R CB 0.389 30.681 30.300 -0.013 0.000 1.419 184 R HN 0.331 nan 8.270 nan 0.000 0.580 185 K N 0.459 120.813 120.400 -0.077 0.000 2.063 185 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 185 K C -0.149 176.235 176.600 -0.360 0.000 1.048 185 K CA 1.511 57.634 56.287 -0.272 0.000 0.928 185 K CB 0.147 32.385 32.500 -0.436 0.000 0.713 185 K HN 0.100 nan 8.250 nan 0.000 0.442 186 Y N -0.515 119.782 120.300 -0.005 0.000 2.568 186 Y HA 0.368 4.918 4.550 -0.000 0.000 0.327 186 Y C -0.061 175.836 175.900 -0.004 0.000 1.163 186 Y CA -0.965 57.132 58.100 -0.004 0.000 1.219 186 Y CB 1.416 39.875 38.460 -0.002 0.000 1.308 186 Y HN 0.033 nan 8.280 nan 0.000 0.503 187 R N 0.641 121.260 120.500 0.198 0.000 2.664 187 R HA 0.650 4.990 4.340 -0.000 0.000 0.266 187 R C -2.065 174.286 176.300 0.084 0.000 1.046 187 R CA -1.027 55.133 56.100 0.100 0.000 0.885 187 R CB 1.538 31.871 30.300 0.055 0.000 1.254 187 R HN 0.824 nan 8.270 nan 0.000 0.465 188 R N 1.423 121.952 120.500 0.050 0.000 2.668 188 R HA 0.623 4.963 4.340 -0.000 0.000 0.272 188 R C -2.738 173.572 176.300 0.017 0.000 1.019 188 R CA -2.026 54.093 56.100 0.032 0.000 0.894 188 R CB 1.582 31.896 30.300 0.025 0.000 1.228 188 R HN 0.520 nan 8.270 nan 0.000 0.460 189 P HA 0.045 nan 4.420 nan 0.000 0.267 189 P C -0.877 176.423 177.300 -0.001 0.000 1.201 189 P CA -0.060 63.033 63.100 -0.012 0.000 0.775 189 P CB 0.561 32.248 31.700 -0.022 0.000 0.854 190 A N 1.683 124.497 122.820 -0.010 0.000 2.309 190 A HA 0.533 4.853 4.320 -0.000 0.000 0.298 190 A C 0.848 178.473 177.584 0.069 0.000 1.165 190 A CA 0.098 52.152 52.037 0.029 0.000 0.821 190 A CB 0.166 19.185 19.000 0.032 0.000 1.102 190 A HN 0.593 nan 8.150 nan 0.000 0.500 191 S N 2.734 118.502 115.700 0.112 0.000 4.311 191 S HA 0.587 5.057 4.470 -0.000 0.000 0.200 191 S C 0.287 174.958 174.600 0.118 0.000 1.007 191 S CA -0.400 57.899 58.200 0.165 0.000 1.754 191 S CB -0.604 62.654 63.200 0.096 0.000 0.728 191 S HN 0.560 nan 8.310 nan 0.000 0.760 192 I N 2.124 122.685 120.570 -0.014 0.000 2.519 192 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 192 I C -0.676 175.290 176.117 -0.251 0.000 1.047 192 I CA -0.550 60.591 61.300 -0.264 0.000 1.381 192 I CB 1.047 38.743 38.000 -0.507 0.000 1.417 192 I HN 0.394 nan 8.210 nan 0.000 0.540 193 L N 7.187 128.183 121.223 -0.378 0.000 2.296 193 L HA 0.505 4.845 4.340 -0.000 0.000 0.286 193 L C -1.309 175.301 176.870 -0.433 0.000 1.023 193 L CA 0.206 54.901 54.840 -0.242 0.000 0.812 193 L CB 0.620 42.555 42.059 -0.207 0.000 1.223 193 L HN 0.235 nan 8.230 nan 0.000 0.421 194 F N 5.196 125.071 119.950 -0.124 0.000 2.388 194 F HA 0.502 5.029 4.527 -0.000 0.000 0.358 194 F C -0.088 175.633 175.800 -0.132 0.000 1.122 194 F CA -0.715 57.211 58.000 -0.123 0.000 1.056 194 F CB 1.572 40.596 39.000 0.039 0.000 1.155 194 F HN 0.117 nan 8.300 nan 0.000 0.461 195 V N 3.362 123.191 119.914 -0.143 0.000 2.347 195 V HA 0.450 4.570 4.120 -0.000 0.000 0.280 195 V C 0.271 176.376 176.094 0.019 0.000 1.021 195 V CA -0.591 61.623 62.300 -0.143 0.000 0.847 195 V CB 0.972 32.531 31.823 -0.440 0.000 0.990 195 V HN 0.908 nan 8.190 nan 0.000 0.444 196 T N 1.165 115.780 114.554 0.103 0.000 2.855 196 T HA 0.453 4.803 4.350 -0.000 0.000 0.275 196 T C 0.903 175.673 174.700 0.117 0.000 1.022 196 T CA 0.236 62.429 62.100 0.155 0.000 0.977 196 T CB 1.748 70.725 68.868 0.182 0.000 1.559 196 T HN 0.452 nan 8.240 nan 0.000 0.600 197 S N -1.410 114.355 115.700 0.108 0.000 2.930 197 S HA 0.144 4.614 4.470 -0.000 0.000 0.253 197 S C 1.056 175.694 174.600 0.063 0.000 1.083 197 S CA 0.127 58.380 58.200 0.087 0.000 0.836 197 S CB -0.216 63.038 63.200 0.091 0.000 0.814 197 S HN 0.631 nan 8.310 nan 0.000 0.467 198 D N 1.307 121.740 120.400 0.055 0.000 2.197 198 D HA 0.229 4.869 4.640 -0.000 0.000 0.212 198 D C 0.149 176.465 176.300 0.027 0.000 0.963 198 D CA 0.902 54.923 54.000 0.036 0.000 0.864 198 D CB 0.322 41.139 40.800 0.027 0.000 1.009 198 D HN 0.588 nan 8.370 nan 0.000 0.479 199 E N -0.431 119.785 120.200 0.027 0.000 2.407 199 E HA 0.352 4.702 4.350 -0.000 0.000 0.279 199 E C -2.797 173.816 176.600 0.021 0.000 1.012 199 E CA -1.847 54.562 56.400 0.016 0.000 0.800 199 E CB 2.346 32.045 29.700 -0.001 0.000 1.276 199 E HN -0.217 nan 8.360 nan 0.000 0.452 200 P HA -0.047 nan 4.420 nan 0.000 0.266 200 P C -0.381 176.915 177.300 -0.006 0.000 1.195 200 P CA -0.058 63.057 63.100 0.024 0.000 0.768 200 P CB 0.546 32.255 31.700 0.016 0.000 0.838 201 S N 2.137 117.838 115.700 0.001 0.000 2.560 201 S HA -0.003 4.467 4.470 -0.000 0.000 0.323 201 S C 1.193 175.711 174.600 -0.136 0.000 1.191 201 S CA 0.050 58.188 58.200 -0.103 0.000 1.231 201 S CB -1.043 62.085 63.200 -0.121 0.000 1.224 201 S HN 0.379 nan 8.310 nan 0.000 0.545 202 T N 4.986 119.463 114.554 -0.128 0.000 2.720 202 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 202 T C 2.104 176.718 174.700 -0.142 0.000 1.037 202 T CA 1.552 63.586 62.100 -0.110 0.000 1.144 202 T CB -0.440 68.371 68.868 -0.094 0.000 0.864 202 T HN 0.789 nan 8.240 nan 0.000 0.444 203 A N 0.803 123.502 122.820 -0.201 0.000 2.067 203 A HA 0.324 4.644 4.320 -0.000 0.000 0.219 203 A C 2.412 179.859 177.584 -0.229 0.000 1.158 203 A CA 1.567 53.477 52.037 -0.212 0.000 0.661 203 A CB -0.587 18.250 19.000 -0.270 0.000 0.801 203 A HN 0.526 nan 8.150 nan 0.000 0.452 204 A N 0.202 122.840 122.820 -0.304 0.000 2.085 204 A HA 0.121 4.441 4.320 -0.000 0.000 0.208 204 A C 2.068 179.488 177.584 -0.272 0.000 1.191 204 A CA 0.741 52.517 52.037 -0.435 0.000 0.799 204 A CB -0.328 18.083 19.000 -0.981 0.000 0.877 204 A HN 0.617 nan 8.150 nan 0.000 0.473 205 R N 0.429 120.832 120.500 -0.162 0.000 2.113 205 R HA -0.235 4.105 4.340 -0.000 0.000 0.244 205 R C 1.477 177.756 176.300 -0.035 0.000 1.142 205 R CA 2.200 58.264 56.100 -0.062 0.000 0.953 205 R CB -0.842 29.431 30.300 -0.045 0.000 0.860 205 R HN 0.369 nan 8.270 nan 0.000 0.438 206 N N 0.365 119.036 118.700 -0.048 0.000 2.609 206 N HA 0.031 4.771 4.740 -0.000 0.000 0.190 206 N C -0.124 175.381 175.510 -0.009 0.000 1.157 206 N CA 0.189 53.224 53.050 -0.026 0.000 0.918 206 N CB -0.033 38.435 38.487 -0.031 0.000 0.978 206 N HN 0.209 nan 8.380 nan 0.000 0.448 207 L N 1.116 122.336 121.223 -0.004 0.000 2.499 207 L HA 0.088 4.428 4.340 -0.000 0.000 0.273 207 L C 0.553 177.455 176.870 0.052 0.000 1.195 207 L CA -0.714 54.148 54.840 0.037 0.000 0.882 207 L CB 0.273 42.374 42.059 0.071 0.000 1.133 207 L HN 0.113 nan 8.230 nan 0.000 0.483 208 A N 3.558 126.401 122.820 0.038 0.000 2.558 208 A HA 0.274 4.594 4.320 -0.000 0.000 0.262 208 A C 1.391 179.000 177.584 0.041 0.000 1.049 208 A CA 0.759 52.811 52.037 0.025 0.000 0.804 208 A CB -0.758 18.247 19.000 0.008 0.000 0.957 208 A HN 1.205 nan 8.150 nan 0.000 0.520 209 G N 1.145 109.970 108.800 0.041 0.000 2.184 209 G HA2 0.094 4.054 3.960 -0.000 0.000 0.264 209 G HA3 0.094 4.054 3.960 -0.000 0.000 0.264 209 G C 0.633 175.583 174.900 0.083 0.000 0.975 209 G CA 0.680 45.811 45.100 0.052 0.000 0.642 209 G HN 2.244 nan 8.290 nan 0.000 0.536 210 A N -0.306 122.582 122.820 0.114 0.000 2.351 210 A HA 0.614 4.934 4.320 -0.000 0.000 0.257 210 A C -0.020 177.651 177.584 0.145 0.000 1.087 210 A CA 0.238 52.387 52.037 0.187 0.000 0.798 210 A CB 0.565 19.752 19.000 0.312 0.000 1.033 210 A HN 0.259 nan 8.150 nan 0.000 0.488 211 D N -0.035 120.468 120.400 0.173 0.000 2.819 211 D HA 0.466 5.106 4.640 -0.000 0.000 0.232 211 D C -0.900 175.499 176.300 0.166 0.000 1.160 211 D CA -0.038 54.032 54.000 0.117 0.000 0.858 211 D CB 2.124 42.962 40.800 0.064 0.000 1.610 211 D HN 0.515 nan 8.370 nan 0.000 0.481 212 V N -1.172 118.812 119.914 0.117 0.000 2.667 212 V HA 1.019 5.139 4.120 -0.000 0.000 0.308 212 V C -0.479 175.655 176.094 0.066 0.000 1.048 212 V CA -0.519 61.856 62.300 0.125 0.000 0.928 212 V CB 1.360 33.230 31.823 0.078 0.000 1.004 212 V HN 0.725 nan 8.190 nan 0.000 0.444 213 A N 2.382 125.235 122.820 0.054 0.000 2.609 213 A HA 0.843 5.163 4.320 -0.000 0.000 0.291 213 A C -0.432 177.165 177.584 0.023 0.000 1.096 213 A CA -0.552 51.497 52.037 0.021 0.000 0.684 213 A CB 1.779 20.773 19.000 -0.009 0.000 1.282 213 A HN 0.935 nan 8.150 nan 0.000 0.412 214 T N 0.824 115.393 114.554 0.024 0.000 2.855 214 T HA 0.528 4.878 4.350 -0.000 0.000 0.281 214 T C 1.462 176.188 174.700 0.043 0.000 1.007 214 T CA 0.412 62.535 62.100 0.038 0.000 1.009 214 T CB 1.459 70.350 68.868 0.038 0.000 0.983 214 T HN 1.431 nan 8.240 nan 0.000 0.455 215 A N 2.587 125.448 122.820 0.070 0.000 1.997 215 A HA -0.128 4.192 4.320 -0.000 0.000 0.221 215 A C 2.391 180.021 177.584 0.076 0.000 1.172 215 A CA 2.489 54.586 52.037 0.101 0.000 0.645 215 A CB -0.894 18.191 19.000 0.142 0.000 0.813 215 A HN 0.885 nan 8.150 nan 0.000 0.454 216 S N 0.020 115.754 115.700 0.057 0.000 2.428 216 S HA -0.110 4.360 4.470 -0.000 0.000 0.230 216 S C 1.250 175.870 174.600 0.033 0.000 1.014 216 S CA 1.177 59.404 58.200 0.044 0.000 0.957 216 S CB -0.267 62.956 63.200 0.037 0.000 0.784 216 S HN 0.859 nan 8.310 nan 0.000 0.499 217 E N 0.252 120.470 120.200 0.030 0.000 2.715 217 E HA 0.365 4.715 4.350 -0.000 0.000 0.224 217 E C 0.042 176.652 176.600 0.017 0.000 0.962 217 E CA -0.418 55.995 56.400 0.021 0.000 1.145 217 E CB 0.241 29.952 29.700 0.018 0.000 1.083 217 E HN 0.239 nan 8.360 nan 0.000 0.506 218 V N 2.843 122.769 119.914 0.019 0.000 2.694 218 V HA 0.050 4.170 4.120 -0.000 0.000 0.306 218 V C -0.489 175.609 176.094 0.006 0.000 1.054 218 V CA 0.449 62.753 62.300 0.007 0.000 1.161 218 V CB 0.117 31.938 31.823 -0.003 0.000 0.916 218 V HN 0.579 nan 8.190 nan 0.000 0.490 219 N N 2.996 121.696 118.700 0.000 0.000 2.653 219 N HA 0.431 5.171 4.740 -0.000 0.000 0.294 219 N C 0.493 176.001 175.510 -0.004 0.000 1.305 219 N CA -0.095 52.954 53.050 -0.000 0.000 0.827 219 N CB 1.024 39.512 38.487 0.002 0.000 1.415 219 N HN 0.400 nan 8.380 nan 0.000 0.546 220 T N -0.612 113.940 114.554 -0.003 0.000 2.849 220 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 220 T C 1.047 175.747 174.700 0.001 0.000 1.066 220 T CA 1.405 63.503 62.100 -0.004 0.000 1.130 220 T CB -0.294 68.572 68.868 -0.003 0.000 0.864 220 T HN 0.507 nan 8.240 nan 0.000 0.481 221 E N 0.868 121.069 120.200 0.003 0.000 2.046 221 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 221 E C 2.081 178.685 176.600 0.007 0.000 0.982 221 E CA 1.192 57.596 56.400 0.006 0.000 0.800 221 E CB -0.049 29.655 29.700 0.007 0.000 0.756 221 E HN 0.612 nan 8.360 nan 0.000 0.449 222 D N 0.946 121.346 120.400 0.001 0.000 2.117 222 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 222 D C 2.041 178.334 176.300 -0.011 0.000 0.982 222 D CA 0.680 54.677 54.000 -0.005 0.000 0.828 222 D CB -0.261 40.530 40.800 -0.015 0.000 0.967 222 D HN 0.087 nan 8.370 nan 0.000 0.464 223 L N 0.541 121.757 121.223 -0.012 0.000 2.093 223 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 223 L C 1.144 178.020 176.870 0.011 0.000 1.085 223 L CA 0.903 55.738 54.840 -0.008 0.000 0.755 223 L CB -0.537 41.519 42.059 -0.004 0.000 0.904 223 L HN 0.010 nan 8.230 nan 0.000 0.435 224 A N -0.174 122.654 122.820 0.014 0.000 3.266 224 A HA 0.495 4.815 4.320 -0.000 0.000 0.310 224 A C -2.495 175.102 177.584 0.022 0.000 1.066 224 A CA -1.033 51.019 52.037 0.025 0.000 0.839 224 A CB -0.157 18.854 19.000 0.018 0.000 1.192 224 A HN -0.048 nan 8.150 nan 0.000 0.496 225 P HA 0.126 nan 4.420 nan 0.000 0.262 225 P C 1.077 178.385 177.300 0.012 0.000 1.182 225 P CA 2.052 65.164 63.100 0.020 0.000 0.761 225 P CB 0.697 32.412 31.700 0.026 0.000 0.795 226 G N 2.958 111.764 108.800 0.009 0.000 2.168 226 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.257 226 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.257 226 G C 0.887 175.790 174.900 0.006 0.000 0.997 226 G CA 0.479 45.582 45.100 0.005 0.000 0.708 226 G HN 1.040 nan 8.290 nan 0.000 0.520 227 G N -1.703 107.102 108.800 0.008 0.000 2.179 227 G HA2 0.164 4.124 3.960 -0.000 0.000 0.260 227 G HA3 0.164 4.124 3.960 -0.000 0.000 0.260 227 G C 0.695 175.601 174.900 0.010 0.000 0.977 227 G CA 1.257 46.361 45.100 0.008 0.000 0.641 227 G HN 2.332 nan 8.290 nan 0.000 0.533 228 A N 1.056 123.884 122.820 0.012 0.000 2.269 228 A HA 0.743 5.063 4.320 -0.000 0.000 0.302 228 A C -1.706 175.896 177.584 0.030 0.000 1.266 228 A CA -1.159 50.889 52.037 0.017 0.000 0.894 228 A CB 0.796 19.802 19.000 0.010 0.000 1.147 228 A HN 0.176 nan 8.150 nan 0.000 0.537 229 P HA 0.410 nan 4.420 nan 0.000 0.274 229 P C 0.647 177.985 177.300 0.063 0.000 1.237 229 P CA 1.035 64.158 63.100 0.039 0.000 0.793 229 P CB 0.760 32.477 31.700 0.028 0.000 0.977 230 G N 0.388 109.229 108.800 0.068 0.000 2.414 230 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.256 230 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.256 230 G C -0.193 174.786 174.900 0.131 0.000 1.128 230 G CA -0.627 44.526 45.100 0.089 0.000 0.944 230 G HN 0.685 nan 8.290 nan 0.000 0.500 231 R N 0.178 120.725 120.500 0.079 0.000 2.297 231 R HA 0.511 4.851 4.340 -0.000 0.000 0.308 231 R C 0.568 176.665 176.300 -0.338 0.000 1.029 231 R CA -1.055 55.073 56.100 0.047 0.000 0.929 231 R CB 0.449 30.791 30.300 0.070 0.000 1.046 231 R HN 0.375 nan 8.270 nan 0.000 0.461 232 L N 5.046 125.692 121.223 -0.962 0.000 2.704 232 L HA 0.071 4.411 4.340 -0.000 0.000 0.279 232 L C -0.826 175.708 176.870 -0.560 0.000 1.147 232 L CA 1.188 55.549 54.840 -0.798 0.000 0.994 232 L CB 0.004 41.474 42.059 -0.980 0.000 1.332 232 L HN 0.634 nan 8.230 nan 0.000 0.471 233 T N 3.442 117.763 114.554 -0.389 0.000 2.944 233 T HA 0.614 4.964 4.350 -0.000 0.000 0.284 233 T C -0.684 173.797 174.700 -0.364 0.000 1.010 233 T CA -0.442 61.432 62.100 -0.377 0.000 1.025 233 T CB 2.071 70.797 68.868 -0.235 0.000 1.079 233 T HN 0.412 nan 8.240 nan 0.000 0.516 234 V N 2.456 122.088 119.914 -0.470 0.000 2.488 234 V HA 0.637 4.757 4.120 -0.000 0.000 0.293 234 V C -1.624 174.311 176.094 -0.265 0.000 1.027 234 V CA -0.774 61.324 62.300 -0.338 0.000 0.862 234 V CB 0.061 31.578 31.823 -0.509 0.000 1.008 234 V HN 0.711 nan 8.190 nan 0.000 0.428 235 F N 3.087 122.948 119.950 -0.148 0.000 2.375 235 F HA 0.699 5.226 4.527 0.000 0.000 0.317 235 F C 1.062 176.827 175.800 -0.058 0.000 1.124 235 F CA -0.340 57.624 58.000 -0.060 0.000 1.050 235 F CB 1.529 40.517 39.000 -0.020 0.000 1.314 235 F HN 0.430 nan 8.300 nan 0.000 0.511 236 T N 0.153 114.845 114.554 0.230 0.000 2.823 236 T HA 0.190 4.540 4.350 -0.000 0.000 0.279 236 T C 0.798 175.588 174.700 0.149 0.000 0.998 236 T CA -0.417 61.779 62.100 0.160 0.000 0.994 236 T CB 1.403 70.381 68.868 0.183 0.000 0.960 236 T HN 0.662 nan 8.240 nan 0.000 0.448 237 E N 3.023 123.285 120.200 0.104 0.000 2.132 237 E HA -0.222 4.128 4.350 -0.000 0.000 0.218 237 E C 1.940 178.584 176.600 0.073 0.000 1.058 237 E CA 2.768 59.208 56.400 0.068 0.000 0.882 237 E CB -0.573 29.162 29.700 0.058 0.000 0.774 237 E HN 0.537 nan 8.360 nan 0.000 0.467 238 S N -0.024 115.728 115.700 0.088 0.000 2.356 238 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 238 S C 1.970 176.637 174.600 0.112 0.000 1.032 238 S CA 1.181 59.432 58.200 0.085 0.000 1.005 238 S CB -0.777 62.472 63.200 0.081 0.000 0.867 238 S HN 0.590 nan 8.310 nan 0.000 0.449 239 A N 1.948 124.861 122.820 0.156 0.000 1.859 239 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 239 A C 2.108 179.853 177.584 0.268 0.000 1.209 239 A CA 1.733 53.904 52.037 0.222 0.000 0.639 239 A CB -1.188 17.975 19.000 0.273 0.000 0.835 239 A HN 0.458 nan 8.150 nan 0.000 0.450 240 L N -1.020 120.354 121.223 0.251 0.000 2.064 240 L HA -0.325 4.015 4.340 -0.000 0.000 0.216 240 L C 2.908 179.807 176.870 0.050 0.000 1.077 240 L CA 1.825 56.693 54.840 0.046 0.000 0.766 240 L CB -0.434 41.558 42.059 -0.112 0.000 0.890 240 L HN 0.502 nan 8.230 nan 0.000 0.435 241 A N -0.964 121.891 122.820 0.059 0.000 1.898 241 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 241 A C 2.072 179.698 177.584 0.071 0.000 1.181 241 A CA 1.601 53.667 52.037 0.049 0.000 0.620 241 A CB -0.444 18.579 19.000 0.039 0.000 0.819 241 A HN 0.528 nan 8.150 nan 0.000 0.442 242 E N -0.465 119.791 120.200 0.094 0.000 2.051 242 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 242 E C 1.994 178.653 176.600 0.098 0.000 0.991 242 E CA 1.204 57.658 56.400 0.090 0.000 0.799 242 E CB -0.283 29.476 29.700 0.098 0.000 0.748 242 E HN 0.313 nan 8.360 nan 0.000 0.449 243 V N 1.511 121.513 119.914 0.147 0.000 2.370 243 V HA -0.356 3.764 4.120 -0.000 0.000 0.252 243 V C 2.329 178.474 176.094 0.086 0.000 1.068 243 V CA 1.949 64.339 62.300 0.150 0.000 1.061 243 V CB -0.727 31.264 31.823 0.280 0.000 0.656 243 V HN 0.368 nan 8.190 nan 0.000 0.455 244 A N -0.686 122.193 122.820 0.098 0.000 2.042 244 A HA -0.283 4.037 4.320 -0.000 0.000 0.222 244 A C 1.989 179.595 177.584 0.036 0.000 1.167 244 A CA 2.143 54.224 52.037 0.072 0.000 0.649 244 A CB -0.413 18.629 19.000 0.070 0.000 0.809 244 A HN 0.725 nan 8.150 nan 0.000 0.457 245 E N -0.897 119.323 120.200 0.034 0.000 2.474 245 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 245 E C 0.514 177.123 176.600 0.014 0.000 1.039 245 E CA -0.458 55.955 56.400 0.022 0.000 0.881 245 E CB 0.281 29.995 29.700 0.024 0.000 0.970 245 E HN 0.376 nan 8.360 nan 0.000 0.486 246 R N 0.000 120.508 120.500 0.013 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.103 56.100 0.004 0.000 0.921 246 R CB 0.000 30.305 30.300 0.008 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535