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 1g3l_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKRKGIILAG GSGTRLHPAT LAISKQLLPV YDKPMIYYPL STLMLAGIRE DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SNWGLDLQYA VQPSPDGLAQ AFLIGESFIG DATA SEQUENCE NDLSALVLGD NLYYGHDFHE LLGSASQRQT GASVFAYHVL DPERYGVVEF DATA SEQUENCE DQGGKAISLE EKPLEPKSNY AVTGLYFYDQ QVVDIARDLK PSPRGELEIT DATA SEQUENCE DVNRAYLERG QLSVEIMGRG YAWLDTGTHD SLLEAGQFIA TLENRQGLKV DATA SEQUENCE ACPEEIAYRQ KWIDAAQLEK LAAPLAKNGY GQYLKRLLTE TVY 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 1.132 121.536 120.400 0.007 0.000 2.164 2 K HA 0.711 5.031 4.320 -0.001 0.000 0.258 2 K C -1.110 175.498 176.600 0.014 0.000 0.951 2 K CA -0.576 55.715 56.287 0.007 0.000 0.844 2 K CB 2.132 34.623 32.500 -0.014 0.000 1.099 2 K HN 0.600 nan 8.250 nan 0.000 0.435 3 R N 2.770 123.290 120.500 0.032 0.000 2.445 3 R HA 0.312 4.652 4.340 -0.001 0.000 0.308 3 R C -0.830 175.491 176.300 0.034 0.000 0.961 3 R CA -0.702 55.429 56.100 0.052 0.000 0.862 3 R CB 1.021 31.384 30.300 0.106 0.000 1.144 3 R HN 0.730 nan 8.270 nan 0.000 0.447 4 K N 1.243 121.657 120.400 0.024 0.000 2.098 4 K HA 0.461 4.781 4.320 -0.001 0.000 0.258 4 K C -0.190 176.493 176.600 0.139 0.000 0.973 4 K CA -0.733 55.578 56.287 0.040 0.000 0.898 4 K CB 1.961 34.380 32.500 -0.136 0.000 1.057 4 K HN 0.696 nan 8.250 nan 0.000 0.447 5 G N 1.401 110.319 108.800 0.196 0.000 2.453 5 G HA2 0.668 4.628 3.960 -0.001 0.000 0.323 5 G HA3 0.668 4.628 3.960 -0.001 0.000 0.323 5 G C -0.857 174.106 174.900 0.105 0.000 1.198 5 G CA -0.697 44.478 45.100 0.126 0.000 0.959 5 G HN 0.455 nan 8.290 nan 0.000 0.482 6 I N 0.930 121.506 120.570 0.011 0.000 2.465 6 I HA 0.393 4.562 4.170 -0.001 0.000 0.291 6 I C -0.655 175.419 176.117 -0.072 0.000 1.014 6 I CA -0.702 60.536 61.300 -0.102 0.000 1.093 6 I CB 2.400 40.294 38.000 -0.177 0.000 1.267 6 I HN 0.186 nan 8.210 nan 0.000 0.431 7 I N 6.550 127.060 120.570 -0.100 0.000 2.355 7 I HA 0.240 4.409 4.170 -0.001 0.000 0.288 7 I C -0.600 175.469 176.117 -0.081 0.000 0.999 7 I CA -0.688 60.588 61.300 -0.041 0.000 1.163 7 I CB 1.736 39.728 38.000 -0.012 0.000 1.316 7 I HN 0.343 nan 8.210 nan 0.000 0.454 8 L N 7.497 128.702 121.223 -0.030 0.000 2.282 8 L HA 0.533 4.873 4.340 -0.001 0.000 0.287 8 L C 0.514 177.371 176.870 -0.022 0.000 1.075 8 L CA 0.400 55.212 54.840 -0.046 0.000 0.839 8 L CB 0.752 42.807 42.059 -0.006 0.000 1.219 8 L HN 0.701 nan 8.230 nan 0.000 0.434 9 A N 4.038 126.799 122.820 -0.099 0.000 2.855 9 A HA 0.706 5.025 4.320 -0.001 0.000 0.301 9 A C 0.597 178.140 177.584 -0.070 0.000 1.076 9 A CA 0.133 52.122 52.037 -0.080 0.000 1.004 9 A CB -0.363 18.508 19.000 -0.214 0.000 1.152 9 A HN 0.774 nan 8.150 nan 0.000 0.531 10 G N -0.375 108.410 108.800 -0.026 0.000 3.227 10 G HA2 0.666 4.625 3.960 -0.001 0.000 0.171 10 G HA3 0.666 4.625 3.960 -0.001 0.000 0.171 10 G C 0.674 175.603 174.900 0.049 0.000 1.463 10 G CA -0.133 44.973 45.100 0.011 0.000 1.016 10 G HN 1.790 nan 8.290 nan 0.000 0.594 11 G N -1.432 107.391 108.800 0.038 0.000 2.712 11 G HA2 0.320 4.280 3.960 -0.001 0.000 0.686 11 G HA3 0.320 4.280 3.960 -0.001 0.000 0.686 11 G C 0.160 175.081 174.900 0.034 0.000 1.321 11 G CA 0.445 45.565 45.100 0.033 0.000 0.813 11 G HN 1.881 nan 8.290 nan 0.000 0.599 12 S N -0.267 115.437 115.700 0.006 0.000 2.614 12 S HA 0.682 5.152 4.470 -0.001 0.000 0.265 12 S C 1.323 175.891 174.600 -0.053 0.000 1.303 12 S CA 0.650 58.834 58.200 -0.025 0.000 1.000 12 S CB 1.861 65.021 63.200 -0.067 0.000 0.935 12 S HN 2.283 nan 8.310 nan 0.000 0.551 13 G N -0.008 108.716 108.800 -0.127 0.000 3.651 13 G HA2 0.232 4.192 3.960 -0.001 0.000 0.279 13 G HA3 0.232 4.192 3.960 -0.001 0.000 0.279 13 G C 0.791 175.440 174.900 -0.419 0.000 1.024 13 G CA 0.069 45.072 45.100 -0.161 0.000 0.813 13 G HN 0.727 nan 8.290 nan 0.000 0.518 14 T N 0.621 114.881 114.554 -0.490 0.000 2.649 14 T HA -0.270 4.079 4.350 -0.001 0.000 0.268 14 T C 2.283 176.768 174.700 -0.360 0.000 1.036 14 T CA 1.587 63.312 62.100 -0.625 0.000 1.157 14 T CB -0.098 68.609 68.868 -0.269 0.000 0.861 14 T HN 0.410 nan 8.240 nan 0.000 0.445 15 R N 0.692 121.066 120.500 -0.211 0.000 2.171 15 R HA -0.116 4.224 4.340 -0.001 0.000 0.232 15 R C 2.385 178.613 176.300 -0.119 0.000 1.116 15 R CA 1.806 57.822 56.100 -0.139 0.000 0.901 15 R CB -0.679 29.539 30.300 -0.138 0.000 0.850 15 R HN 0.369 nan 8.270 nan 0.000 0.431 16 L N 0.449 121.592 121.223 -0.132 0.000 2.447 16 L HA -0.146 4.194 4.340 -0.001 0.000 0.225 16 L C 0.768 177.765 176.870 0.212 0.000 1.148 16 L CA 0.456 55.275 54.840 -0.035 0.000 0.808 16 L CB -0.791 41.267 42.059 -0.002 0.000 0.928 16 L HN 0.405 nan 8.230 nan 0.000 0.448 17 H N 0.678 119.784 119.070 0.059 0.000 3.058 17 H HA -0.050 4.505 4.556 -0.001 0.000 0.347 17 H C -1.242 174.144 175.328 0.097 0.000 1.087 17 H CA -1.140 54.950 56.048 0.070 0.000 1.375 17 H CB 0.414 30.201 29.762 0.040 0.000 1.312 17 H HN 0.008 nan 8.280 nan 0.000 0.607 18 P HA 0.024 nan 4.420 nan 0.000 0.249 18 P C 0.894 178.220 177.300 0.045 0.000 1.229 18 P CA 0.529 63.656 63.100 0.046 0.000 0.788 18 P CB 0.086 31.780 31.700 -0.009 0.000 1.072 19 A N 1.067 123.964 122.820 0.129 0.000 1.908 19 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 19 A C 1.848 179.490 177.584 0.097 0.000 1.181 19 A CA 2.330 54.424 52.037 0.095 0.000 0.627 19 A CB -1.753 17.338 19.000 0.152 0.000 0.818 19 A HN 0.353 nan 8.150 nan 0.000 0.445 20 T N -2.006 112.663 114.554 0.192 0.000 3.312 20 T HA 0.446 4.796 4.350 -0.001 0.000 0.251 20 T C 1.093 175.858 174.700 0.108 0.000 1.012 20 T CA -0.074 62.140 62.100 0.189 0.000 0.925 20 T CB -0.039 68.992 68.868 0.270 0.000 1.049 20 T HN 0.271 nan 8.240 nan 0.000 0.583 21 L N -0.094 121.071 121.223 -0.096 0.000 2.313 21 L HA 0.219 4.559 4.340 -0.001 0.000 0.214 21 L C 2.625 179.437 176.870 -0.097 0.000 1.119 21 L CA 0.956 55.638 54.840 -0.264 0.000 0.809 21 L CB -0.187 41.686 42.059 -0.310 0.000 0.933 21 L HN 0.495 nan 8.230 nan 0.000 0.449 22 A N -0.684 122.109 122.820 -0.045 0.000 2.167 22 A HA 0.380 4.700 4.320 -0.001 0.000 0.208 22 A C 0.733 178.307 177.584 -0.017 0.000 1.198 22 A CA 0.155 52.173 52.037 -0.032 0.000 0.863 22 A CB 0.332 19.311 19.000 -0.035 0.000 0.904 22 A HN 0.270 nan 8.150 nan 0.000 0.484 23 I N -3.188 117.382 120.570 -0.000 0.000 3.093 23 I HA 0.374 4.543 4.170 -0.001 0.000 0.308 23 I C -0.456 175.685 176.117 0.040 0.000 1.303 23 I CA -0.895 60.403 61.300 -0.003 0.000 0.975 23 I CB 1.886 39.863 38.000 -0.038 0.000 1.286 23 I HN -0.215 nan 8.210 nan 0.000 0.459 24 S N 1.429 117.155 115.700 0.043 0.000 2.548 24 S HA 0.129 4.599 4.470 -0.001 0.000 0.277 24 S C 1.081 175.742 174.600 0.103 0.000 1.315 24 S CA -0.451 57.818 58.200 0.116 0.000 1.050 24 S CB 1.071 64.406 63.200 0.225 0.000 0.918 24 S HN 0.732 nan 8.310 nan 0.000 0.497 25 K N 2.393 122.864 120.400 0.119 0.000 2.117 25 K HA -0.308 4.011 4.320 -0.001 0.000 0.215 25 K C 1.513 178.184 176.600 0.119 0.000 1.053 25 K CA 2.040 58.389 56.287 0.103 0.000 0.935 25 K CB -0.162 32.394 32.500 0.093 0.000 0.719 25 K HN 0.538 nan 8.250 nan 0.000 0.460 26 Q N 0.043 119.961 119.800 0.196 0.000 2.437 26 Q HA -0.023 4.317 4.340 -0.001 0.000 0.210 26 Q C 1.487 177.613 176.000 0.210 0.000 0.972 26 Q CA 0.810 56.772 55.803 0.265 0.000 0.903 26 Q CB 0.147 29.148 28.738 0.438 0.000 0.967 26 Q HN 0.384 nan 8.270 nan 0.000 0.486 27 L N -0.540 120.715 121.223 0.054 0.000 2.607 27 L HA 0.193 4.532 4.340 -0.001 0.000 0.228 27 L C 0.078 176.928 176.870 -0.033 0.000 1.123 27 L CA -0.251 54.545 54.840 -0.074 0.000 0.890 27 L CB 0.209 42.109 42.059 -0.264 0.000 1.103 27 L HN 0.139 nan 8.230 nan 0.000 0.468 28 L N 0.905 122.135 121.223 0.012 0.000 2.436 28 L HA 0.257 4.596 4.340 -0.001 0.000 0.265 28 L C -2.129 174.751 176.870 0.016 0.000 1.168 28 L CA -1.875 52.970 54.840 0.008 0.000 0.815 28 L CB 0.234 42.310 42.059 0.027 0.000 1.109 28 L HN -0.205 nan 8.230 nan 0.000 0.462 29 P HA 0.115 nan 4.420 nan 0.000 0.280 29 P C -0.828 176.499 177.300 0.045 0.000 1.244 29 P CA -0.261 62.844 63.100 0.008 0.000 0.784 29 P CB 1.029 32.712 31.700 -0.028 0.000 0.913 30 V N 6.066 126.039 119.914 0.098 0.000 2.277 30 V HA 0.145 4.265 4.120 -0.001 0.000 0.269 30 V C 0.522 176.748 176.094 0.219 0.000 1.036 30 V CA 0.148 62.492 62.300 0.072 0.000 0.821 30 V CB -1.034 30.702 31.823 -0.146 0.000 1.052 30 V HN 0.687 nan 8.190 nan 0.000 0.462 31 Y N 4.429 124.745 120.300 0.028 0.000 2.783 31 Y HA -0.414 4.135 4.550 -0.001 0.000 0.474 31 Y C 1.308 177.228 175.900 0.034 0.000 1.145 31 Y CA 2.458 60.578 58.100 0.032 0.000 2.768 31 Y CB -0.971 37.516 38.460 0.046 0.000 1.125 31 Y HN 0.723 nan 8.280 nan 0.000 0.605 32 D N 1.112 121.407 120.400 -0.175 0.000 2.520 32 D HA 0.228 4.868 4.640 -0.001 0.000 0.223 32 D C 0.010 176.226 176.300 -0.140 0.000 1.186 32 D CA 0.562 54.355 54.000 -0.344 0.000 0.821 32 D CB 0.235 40.742 40.800 -0.488 0.000 1.072 32 D HN 0.726 nan 8.370 nan 0.000 0.518 33 K N -0.952 119.414 120.400 -0.058 0.000 2.555 33 K HA 0.563 4.883 4.320 -0.001 0.000 0.279 33 K C -3.430 173.059 176.600 -0.185 0.000 0.986 33 K CA -1.904 54.240 56.287 -0.238 0.000 0.880 33 K CB 1.378 33.711 32.500 -0.279 0.000 1.474 33 K HN -0.360 nan 8.250 nan 0.000 0.433 34 P HA -0.009 nan 4.420 nan 0.000 0.268 34 P C 0.711 178.083 177.300 0.120 0.000 1.204 34 P CA -0.164 62.834 63.100 -0.171 0.000 0.768 34 P CB 0.481 32.037 31.700 -0.241 0.000 0.842 35 M N 3.824 123.551 119.600 0.211 0.000 2.103 35 M HA -0.239 4.241 4.480 -0.001 0.000 0.255 35 M C 1.742 178.319 176.300 0.462 0.000 1.074 35 M CA 2.073 57.567 55.300 0.322 0.000 1.090 35 M CB -0.529 32.178 32.600 0.178 0.000 1.325 35 M HN 0.341 nan 8.290 nan 0.000 0.403 36 I N -0.314 120.499 120.570 0.406 0.000 2.530 36 I HA -0.325 3.845 4.170 -0.001 0.000 0.257 36 I C 1.543 177.955 176.117 0.493 0.000 1.179 36 I CA 1.252 62.817 61.300 0.442 0.000 1.440 36 I CB -0.197 38.096 38.000 0.488 0.000 1.087 36 I HN 0.317 nan 8.210 nan 0.000 0.440 37 Y N 0.192 120.653 120.300 0.267 0.000 2.256 37 Y HA -0.263 4.287 4.550 -0.001 0.000 0.288 37 Y C 2.080 178.024 175.900 0.075 0.000 1.155 37 Y CA 1.383 59.563 58.100 0.133 0.000 1.203 37 Y CB -1.068 37.378 38.460 -0.024 0.000 0.980 37 Y HN 0.263 nan 8.280 nan 0.000 0.530 38 Y N 0.053 120.561 120.300 0.347 0.000 2.084 38 Y HA -0.152 4.397 4.550 -0.001 0.000 0.279 38 Y C 0.052 176.119 175.900 0.279 0.000 1.119 38 Y CA 1.442 59.714 58.100 0.286 0.000 1.101 38 Y CB -2.164 36.439 38.460 0.237 0.000 0.989 38 Y HN 0.023 nan 8.280 nan 0.000 0.484 39 P HA -0.183 nan 4.420 nan 0.000 0.218 39 P C 1.825 179.279 177.300 0.256 0.000 1.148 39 P CA 1.288 64.591 63.100 0.337 0.000 0.822 39 P CB -0.052 31.825 31.700 0.294 0.000 0.784 40 L N 1.198 122.567 121.223 0.243 0.000 2.079 40 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 40 L C 2.523 179.495 176.870 0.170 0.000 1.081 40 L CA 2.574 57.526 54.840 0.188 0.000 0.752 40 L CB -1.597 40.568 42.059 0.177 0.000 0.896 40 L HN 0.043 nan 8.230 nan 0.000 0.433 41 S N -2.939 112.863 115.700 0.169 0.000 2.428 41 S HA -0.133 4.337 4.470 -0.001 0.000 0.230 41 S C 1.819 176.534 174.600 0.191 0.000 1.014 41 S CA 1.204 59.491 58.200 0.145 0.000 0.957 41 S CB -0.829 62.440 63.200 0.115 0.000 0.784 41 S HN 0.520 nan 8.310 nan 0.000 0.499 42 T N 3.109 117.806 114.554 0.239 0.000 2.737 42 T HA 0.138 4.488 4.350 -0.001 0.000 0.265 42 T C 1.704 176.480 174.700 0.127 0.000 1.038 42 T CA 1.494 63.732 62.100 0.231 0.000 1.144 42 T CB -0.507 68.535 68.868 0.291 0.000 0.866 42 T HN 0.332 nan 8.240 nan 0.000 0.434 43 L N 0.295 121.595 121.223 0.129 0.000 2.042 43 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 43 L C 2.710 179.687 176.870 0.177 0.000 1.076 43 L CA 1.386 56.295 54.840 0.114 0.000 0.749 43 L CB -0.611 41.508 42.059 0.102 0.000 0.893 43 L HN 0.310 nan 8.230 nan 0.000 0.432 44 M N -0.450 119.279 119.600 0.215 0.000 2.080 44 M HA -0.262 4.218 4.480 -0.001 0.000 0.260 44 M C 2.281 178.713 176.300 0.220 0.000 1.068 44 M CA 1.891 57.380 55.300 0.316 0.000 1.109 44 M CB -0.438 32.322 32.600 0.267 0.000 1.342 44 M HN 0.207 nan 8.290 nan 0.000 0.405 45 L N -0.432 120.871 121.223 0.134 0.000 2.265 45 L HA -0.128 4.212 4.340 -0.001 0.000 0.215 45 L C 2.446 179.336 176.870 0.033 0.000 1.117 45 L CA 0.679 55.591 54.840 0.119 0.000 0.782 45 L CB -0.659 41.481 42.059 0.136 0.000 0.914 45 L HN 0.290 nan 8.230 nan 0.000 0.441 46 A N -0.439 122.408 122.820 0.045 0.000 2.235 46 A HA 0.256 4.575 4.320 -0.001 0.000 0.208 46 A C 1.767 179.419 177.584 0.113 0.000 1.172 46 A CA 0.754 52.815 52.037 0.039 0.000 0.786 46 A CB -0.533 18.560 19.000 0.155 0.000 0.804 46 A HN 0.514 nan 8.150 nan 0.000 0.479 47 G N -1.100 107.831 108.800 0.219 0.000 2.141 47 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.242 47 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.242 47 G C 0.037 175.148 174.900 0.353 0.000 0.982 47 G CA 0.238 45.550 45.100 0.354 0.000 0.662 47 G HN 0.473 nan 8.290 nan 0.000 0.527 48 I N 0.010 120.756 120.570 0.294 0.000 2.331 48 I HA 0.422 4.592 4.170 -0.001 0.000 0.292 48 I C 1.463 177.615 176.117 0.060 0.000 0.998 48 I CA -0.688 60.698 61.300 0.144 0.000 1.267 48 I CB 1.331 39.405 38.000 0.123 0.000 1.386 48 I HN 0.063 nan 8.210 nan 0.000 0.476 49 R N 3.123 123.533 120.500 -0.149 0.000 2.316 49 R HA 0.148 4.487 4.340 -0.001 0.000 0.201 49 R C 0.189 176.407 176.300 -0.135 0.000 0.888 49 R CA -0.033 55.864 56.100 -0.339 0.000 1.041 49 R CB 0.586 30.468 30.300 -0.697 0.000 1.115 49 R HN 0.547 nan 8.270 nan 0.000 0.559 50 E N 1.768 121.939 120.200 -0.049 0.000 2.092 50 E HA 0.375 4.724 4.350 -0.001 0.000 0.271 50 E C -1.108 175.611 176.600 0.198 0.000 0.919 50 E CA -0.235 56.191 56.400 0.043 0.000 0.760 50 E CB 0.735 30.430 29.700 -0.008 0.000 1.106 50 E HN 0.049 nan 8.360 nan 0.000 0.408 51 I N 4.629 125.303 120.570 0.172 0.000 2.619 51 I HA 0.274 4.444 4.170 -0.001 0.000 0.292 51 I C -1.277 174.666 176.117 -0.291 0.000 1.100 51 I CA -1.197 60.138 61.300 0.059 0.000 1.043 51 I CB 1.940 39.932 38.000 -0.013 0.000 1.239 51 I HN 0.477 nan 8.210 nan 0.000 0.420 52 L N 7.381 128.231 121.223 -0.622 0.000 2.287 52 L HA 0.607 4.946 4.340 -0.001 0.000 0.287 52 L C -1.061 175.483 176.870 -0.543 0.000 1.022 52 L CA 0.049 54.337 54.840 -0.920 0.000 0.814 52 L CB 1.073 42.169 42.059 -1.605 0.000 1.217 52 L HN 0.409 nan 8.230 nan 0.000 0.420 53 I N 6.522 126.769 120.570 -0.538 0.000 2.312 53 I HA 0.360 4.530 4.170 -0.001 0.000 0.290 53 I C -0.341 175.607 176.117 -0.282 0.000 1.008 53 I CA -0.209 60.867 61.300 -0.374 0.000 1.226 53 I CB 1.082 38.869 38.000 -0.355 0.000 1.371 53 I HN 0.541 nan 8.210 nan 0.000 0.468 54 I N 6.169 126.586 120.570 -0.256 0.000 2.392 54 I HA 0.464 4.634 4.170 -0.001 0.000 0.295 54 I C 0.283 176.262 176.117 -0.229 0.000 0.985 54 I CA 0.040 61.221 61.300 -0.198 0.000 1.221 54 I CB 1.686 39.586 38.000 -0.167 0.000 1.366 54 I HN 0.668 nan 8.210 nan 0.000 0.467 55 S N 2.563 118.163 115.700 -0.167 0.000 2.672 55 S HA 0.475 4.945 4.470 -0.001 0.000 0.271 55 S C -0.422 174.164 174.600 -0.023 0.000 1.171 55 S CA -0.771 57.338 58.200 -0.151 0.000 0.817 55 S CB 1.367 64.386 63.200 -0.302 0.000 1.150 55 S HN 0.664 nan 8.310 nan 0.000 0.478 56 T N -0.425 114.154 114.554 0.042 0.000 2.926 56 T HA 0.417 4.766 4.350 -0.001 0.000 0.307 56 T C -1.967 172.772 174.700 0.064 0.000 1.059 56 T CA -0.935 61.200 62.100 0.057 0.000 1.122 56 T CB 0.138 69.056 68.868 0.083 0.000 0.972 56 T HN 0.382 nan 8.240 nan 0.000 0.545 57 P HA -0.148 nan 4.420 nan 0.000 0.218 57 P C 1.490 178.819 177.300 0.048 0.000 1.146 57 P CA 1.080 64.203 63.100 0.039 0.000 0.813 57 P CB 0.072 31.789 31.700 0.028 0.000 0.778 58 Q N -0.812 119.023 119.800 0.059 0.000 2.302 58 Q HA -0.078 4.261 4.340 -0.001 0.000 0.202 58 Q C 0.916 176.961 176.000 0.074 0.000 0.936 58 Q CA 1.000 56.836 55.803 0.055 0.000 0.886 58 Q CB -0.152 28.616 28.738 0.050 0.000 0.986 58 Q HN 0.077 nan 8.270 nan 0.000 0.487 59 D N -0.260 120.219 120.400 0.131 0.000 2.360 59 D HA 0.025 4.665 4.640 -0.001 0.000 0.210 59 D C 1.260 177.740 176.300 0.300 0.000 1.047 59 D CA 0.264 54.378 54.000 0.190 0.000 0.854 59 D CB 0.359 41.323 40.800 0.273 0.000 0.936 59 D HN 0.145 nan 8.370 nan 0.000 0.514 60 T N 1.426 116.113 114.554 0.221 0.000 2.665 60 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 60 T C -0.967 173.774 174.700 0.068 0.000 1.035 60 T CA 1.337 63.545 62.100 0.179 0.000 1.151 60 T CB -0.597 68.306 68.868 0.058 0.000 0.862 60 T HN 0.162 nan 8.240 nan 0.000 0.438 61 P HA -0.095 nan 4.420 nan 0.000 0.216 61 P C 1.587 178.852 177.300 -0.058 0.000 1.153 61 P CA 1.239 64.308 63.100 -0.052 0.000 0.858 61 P CB -0.037 31.643 31.700 -0.032 0.000 0.789 62 R N -1.648 118.828 120.500 -0.039 0.000 2.073 62 R HA 0.010 4.349 4.340 -0.001 0.000 0.229 62 R C 2.392 178.601 176.300 -0.152 0.000 1.120 62 R CA 1.089 57.119 56.100 -0.117 0.000 0.967 62 R CB -1.475 28.721 30.300 -0.173 0.000 0.862 62 R HN 0.282 nan 8.270 nan 0.000 0.436 63 F N 1.938 121.883 119.950 -0.008 0.000 2.091 63 F HA -0.242 4.284 4.527 -0.001 0.000 0.299 63 F C 2.774 178.556 175.800 -0.030 0.000 1.103 63 F CA 1.613 59.643 58.000 0.049 0.000 1.228 63 F CB -0.402 38.679 39.000 0.135 0.000 0.984 63 F HN 0.092 nan 8.300 nan 0.000 0.477 64 Q N -0.359 119.383 119.800 -0.097 0.000 2.096 64 Q HA -0.300 4.039 4.340 -0.001 0.000 0.204 64 Q C 2.254 178.179 176.000 -0.126 0.000 0.982 64 Q CA 1.747 57.347 55.803 -0.339 0.000 0.850 64 Q CB -0.379 28.040 28.738 -0.531 0.000 0.901 64 Q HN 0.507 nan 8.270 nan 0.000 0.422 65 Q N 0.293 120.037 119.800 -0.094 0.000 2.181 65 Q HA -0.211 4.128 4.340 -0.001 0.000 0.205 65 Q C 1.971 177.949 176.000 -0.036 0.000 0.980 65 Q CA 1.151 56.914 55.803 -0.067 0.000 0.862 65 Q CB 0.015 28.713 28.738 -0.067 0.000 0.905 65 Q HN 0.319 nan 8.270 nan 0.000 0.429 66 L N -0.541 120.679 121.223 -0.005 0.000 2.102 66 L HA -0.009 4.331 4.340 -0.001 0.000 0.202 66 L C 1.641 178.548 176.870 0.061 0.000 1.076 66 L CA 1.527 56.396 54.840 0.050 0.000 0.761 66 L CB -0.019 42.091 42.059 0.086 0.000 0.921 66 L HN 0.248 nan 8.230 nan 0.000 0.444 67 L N -0.889 120.377 121.223 0.072 0.000 2.513 67 L HA 0.418 4.757 4.340 -0.001 0.000 0.222 67 L C 1.439 178.226 176.870 -0.138 0.000 1.096 67 L CA 0.186 55.002 54.840 -0.039 0.000 0.857 67 L CB -0.937 41.220 42.059 0.163 0.000 1.026 67 L HN 0.455 nan 8.230 nan 0.000 0.469 68 G N 2.223 110.994 108.800 -0.047 0.000 2.575 68 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.267 68 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.267 68 G C 0.315 175.249 174.900 0.055 0.000 1.264 68 G CA 0.444 45.511 45.100 -0.054 0.000 0.935 68 G HN 0.501 nan 8.290 nan 0.000 0.568 69 D N 0.166 120.572 120.400 0.011 0.000 2.349 69 D HA 0.362 5.001 4.640 -0.001 0.000 0.215 69 D C 1.888 178.188 176.300 0.000 0.000 1.016 69 D CA 1.648 55.683 54.000 0.059 0.000 0.870 69 D CB -0.170 40.651 40.800 0.035 0.000 0.917 69 D HN 2.200 nan 8.370 nan 0.000 0.524 70 G N 0.202 108.950 108.800 -0.087 0.000 2.284 70 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.230 70 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.230 70 G C 1.409 176.276 174.900 -0.055 0.000 1.021 70 G CA 0.760 45.803 45.100 -0.094 0.000 0.619 70 G HN 0.620 nan 8.290 nan 0.000 0.510 71 S N 1.189 116.867 115.700 -0.037 0.000 2.428 71 S HA -0.228 4.242 4.470 -0.001 0.000 0.240 71 S C 1.855 176.469 174.600 0.022 0.000 1.036 71 S CA 1.841 60.041 58.200 0.001 0.000 1.009 71 S CB -0.413 62.785 63.200 -0.003 0.000 0.803 71 S HN 0.587 nan 8.310 nan 0.000 0.486 72 N N 0.254 118.916 118.700 -0.063 0.000 2.331 72 N HA -0.027 4.713 4.740 -0.001 0.000 0.180 72 N C 0.320 175.988 175.510 0.263 0.000 1.019 72 N CA 0.983 54.033 53.050 0.001 0.000 0.881 72 N CB -0.266 38.129 38.487 -0.154 0.000 0.972 72 N HN 0.630 nan 8.380 nan 0.000 0.435 73 W N 0.246 121.603 121.300 0.094 0.000 3.102 73 W HA 0.450 5.110 4.660 -0.001 0.000 0.401 73 W C 1.058 177.686 176.519 0.181 0.000 1.070 73 W CA -0.461 56.963 57.345 0.132 0.000 1.921 73 W CB -0.871 28.658 29.460 0.114 0.000 1.118 73 W HN 0.060 nan 8.180 nan 0.000 0.647 74 G N 0.916 109.908 108.800 0.320 0.000 2.153 74 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.252 74 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.252 74 G C -0.018 174.921 174.900 0.066 0.000 0.994 74 G CA 0.382 45.611 45.100 0.214 0.000 0.698 74 G HN 0.219 nan 8.290 nan 0.000 0.521 75 L N -0.825 120.457 121.223 0.098 0.000 2.298 75 L HA 0.795 5.135 4.340 -0.001 0.000 0.268 75 L C -0.257 176.603 176.870 -0.016 0.000 1.010 75 L CA -1.129 53.716 54.840 0.008 0.000 0.812 75 L CB 1.474 43.603 42.059 0.116 0.000 1.331 75 L HN 0.076 nan 8.230 nan 0.000 0.450 76 D N 1.303 121.685 120.400 -0.031 0.000 2.440 76 D HA 0.408 5.048 4.640 -0.001 0.000 0.252 76 D C -1.298 174.993 176.300 -0.015 0.000 1.180 76 D CA -0.205 53.786 54.000 -0.014 0.000 0.894 76 D CB 0.809 41.601 40.800 -0.012 0.000 1.111 76 D HN 0.291 nan 8.370 nan 0.000 0.544 77 L N 3.324 124.523 121.223 -0.040 0.000 2.282 77 L HA 0.441 4.781 4.340 -0.001 0.000 0.288 77 L C 0.584 177.321 176.870 -0.222 0.000 1.033 77 L CA -0.734 54.007 54.840 -0.166 0.000 0.807 77 L CB 1.537 43.492 42.059 -0.174 0.000 1.209 77 L HN 0.277 nan 8.230 nan 0.000 0.423 78 Q N 2.306 121.875 119.800 -0.385 0.000 2.486 78 Q HA 0.594 4.934 4.340 -0.001 0.000 0.274 78 Q C -1.484 174.113 176.000 -0.672 0.000 1.076 78 Q CA -0.744 54.880 55.803 -0.299 0.000 0.872 78 Q CB 2.754 31.400 28.738 -0.153 0.000 1.383 78 Q HN 0.371 nan 8.270 nan 0.000 0.478 79 Y N -1.420 118.800 120.300 -0.133 0.000 2.571 79 Y HA 0.696 5.246 4.550 -0.000 0.000 0.341 79 Y C -0.492 175.333 175.900 -0.126 0.000 1.076 79 Y CA -0.784 57.237 58.100 -0.132 0.000 1.029 79 Y CB 2.440 40.859 38.460 -0.068 0.000 1.308 79 Y HN 0.765 nan 8.280 nan 0.000 0.461 80 A N 0.658 123.488 122.820 0.017 0.000 2.581 80 A HA 0.877 5.196 4.320 -0.001 0.000 0.290 80 A C -2.163 175.408 177.584 -0.022 0.000 1.119 80 A CA -0.732 51.291 52.037 -0.023 0.000 0.670 80 A CB 1.424 20.371 19.000 -0.088 0.000 1.280 80 A HN 0.478 nan 8.150 nan 0.000 0.425 81 V N 0.331 120.232 119.914 -0.021 0.000 2.823 81 V HA 0.649 4.768 4.120 -0.001 0.000 0.312 81 V C -0.639 175.443 176.094 -0.019 0.000 1.072 81 V CA -0.354 61.938 62.300 -0.013 0.000 0.937 81 V CB 1.916 33.742 31.823 0.006 0.000 1.013 81 V HN 0.882 nan 8.190 nan 0.000 0.430 82 Q N 4.928 124.720 119.800 -0.015 0.000 2.490 82 Q HA 0.373 4.712 4.340 -0.001 0.000 0.255 82 Q C -2.129 173.873 176.000 0.004 0.000 0.997 82 Q CA -1.641 54.156 55.803 -0.011 0.000 0.709 82 Q CB 2.323 31.049 28.738 -0.020 0.000 1.255 82 Q HN 0.471 nan 8.270 nan 0.000 0.486 83 P HA -0.090 nan 4.420 nan 0.000 0.218 83 P C -0.066 177.243 177.300 0.015 0.000 1.148 83 P CA 0.844 63.951 63.100 0.013 0.000 0.822 83 P CB 0.374 32.081 31.700 0.011 0.000 0.784 84 S N -1.497 114.209 115.700 0.011 0.000 2.548 84 S HA 0.492 4.961 4.470 -0.001 0.000 0.276 84 S C -2.947 171.659 174.600 0.010 0.000 1.129 84 S CA -1.786 56.421 58.200 0.012 0.000 0.931 84 S CB 1.149 64.355 63.200 0.010 0.000 1.068 84 S HN -0.255 nan 8.310 nan 0.000 0.480 85 P HA 0.313 nan 4.420 nan 0.000 0.244 85 P C -0.674 176.633 177.300 0.013 0.000 1.769 85 P CA -0.146 62.961 63.100 0.012 0.000 1.102 85 P CB -0.136 31.572 31.700 0.013 0.000 1.937 86 D N 1.573 121.980 120.400 0.012 0.000 2.336 86 D HA 0.303 4.942 4.640 -0.001 0.000 0.228 86 D C 1.087 177.397 176.300 0.017 0.000 1.120 86 D CA 0.548 54.556 54.000 0.012 0.000 0.839 86 D CB 0.144 40.950 40.800 0.010 0.000 0.932 86 D HN 0.368 nan 8.370 nan 0.000 0.509 87 G N -0.055 108.759 108.800 0.022 0.000 2.453 87 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.665 87 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.665 87 G C 0.463 175.385 174.900 0.036 0.000 1.411 87 G CA -0.875 44.243 45.100 0.030 0.000 0.889 87 G HN 0.083 nan 8.290 nan 0.000 0.651 88 L N 1.027 122.280 121.223 0.049 0.000 2.079 88 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 88 L C 3.252 180.161 176.870 0.066 0.000 1.081 88 L CA 2.402 57.276 54.840 0.057 0.000 0.752 88 L CB -0.847 41.249 42.059 0.062 0.000 0.896 88 L HN 0.923 nan 8.230 nan 0.000 0.433 89 A N -0.721 122.143 122.820 0.073 0.000 2.019 89 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 89 A C 2.198 179.865 177.584 0.138 0.000 1.164 89 A CA 1.272 53.392 52.037 0.138 0.000 0.644 89 A CB -0.467 18.565 19.000 0.052 0.000 0.805 89 A HN 0.461 nan 8.150 nan 0.000 0.449 90 Q N -0.757 119.078 119.800 0.059 0.000 2.197 90 Q HA -0.218 4.121 4.340 -0.001 0.000 0.207 90 Q C 2.335 178.334 176.000 -0.003 0.000 0.984 90 Q CA 1.207 57.029 55.803 0.032 0.000 0.869 90 Q CB -0.410 28.334 28.738 0.010 0.000 0.906 90 Q HN 0.729 nan 8.270 nan 0.000 0.426 91 A N 0.309 123.091 122.820 -0.062 0.000 1.915 91 A HA -0.243 4.076 4.320 -0.001 0.000 0.220 91 A C 1.678 179.082 177.584 -0.300 0.000 1.198 91 A CA 1.782 53.681 52.037 -0.230 0.000 0.647 91 A CB -1.012 17.759 19.000 -0.383 0.000 0.825 91 A HN 0.429 nan 8.150 nan 0.000 0.456 92 F N -0.199 119.744 119.950 -0.012 0.000 2.206 92 F HA -0.039 4.488 4.527 -0.001 0.000 0.298 92 F C 2.150 177.949 175.800 -0.002 0.000 1.090 92 F CA 1.149 59.145 58.000 -0.007 0.000 1.323 92 F CB -0.403 38.566 39.000 -0.051 0.000 1.028 92 F HN 0.105 nan 8.300 nan 0.000 0.492 93 L N -0.275 121.022 121.223 0.124 0.000 2.017 93 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 93 L C 2.340 179.231 176.870 0.035 0.000 1.073 93 L CA 1.437 56.318 54.840 0.068 0.000 0.745 93 L CB -0.834 41.251 42.059 0.043 0.000 0.894 93 L HN 0.124 nan 8.230 nan 0.000 0.432 94 I N 0.187 120.756 120.570 -0.002 0.000 2.286 94 I HA -0.177 3.992 4.170 -0.001 0.000 0.248 94 I C 2.122 178.231 176.117 -0.013 0.000 1.115 94 I CA 1.467 62.755 61.300 -0.020 0.000 1.392 94 I CB -0.507 37.461 38.000 -0.052 0.000 1.065 94 I HN 0.267 nan 8.210 nan 0.000 0.418 95 G N -0.402 108.385 108.800 -0.022 0.000 3.284 95 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.236 95 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.236 95 G C 1.166 176.153 174.900 0.144 0.000 1.158 95 G CA -0.186 44.942 45.100 0.046 0.000 0.774 95 G HN 0.353 nan 8.290 nan 0.000 0.545 96 E N 1.256 121.521 120.200 0.107 0.000 2.035 96 E HA -0.272 4.077 4.350 -0.001 0.000 0.204 96 E C 2.647 179.305 176.600 0.097 0.000 1.025 96 E CA 1.976 58.441 56.400 0.108 0.000 0.835 96 E CB -0.127 29.618 29.700 0.075 0.000 0.764 96 E HN 0.445 nan 8.360 nan 0.000 0.457 97 S N -0.549 115.205 115.700 0.090 0.000 2.423 97 S HA -0.157 4.313 4.470 -0.001 0.000 0.231 97 S C 1.903 176.559 174.600 0.092 0.000 1.014 97 S CA 0.848 59.091 58.200 0.072 0.000 0.965 97 S CB -0.533 62.703 63.200 0.060 0.000 0.785 97 S HN 0.465 nan 8.310 nan 0.000 0.495 98 F N 2.076 122.023 119.950 -0.005 0.000 2.186 98 F HA 0.161 4.688 4.527 -0.001 0.000 0.299 98 F C 1.790 177.590 175.800 -0.001 0.000 1.090 98 F CA 1.114 59.106 58.000 -0.013 0.000 1.307 98 F CB -0.291 38.688 39.000 -0.034 0.000 1.019 98 F HN 0.198 nan 8.300 nan 0.000 0.489 99 I N -0.132 120.405 120.570 -0.055 0.000 2.286 99 I HA -0.023 4.147 4.170 -0.001 0.000 0.245 99 I C 2.134 178.170 176.117 -0.134 0.000 1.104 99 I CA 0.856 62.075 61.300 -0.136 0.000 1.397 99 I CB -1.231 36.825 38.000 0.093 0.000 1.072 99 I HN 0.422 nan 8.210 nan 0.000 0.417 100 G N 1.539 110.304 108.800 -0.058 0.000 2.622 100 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.307 100 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.307 100 G C 0.456 175.342 174.900 -0.024 0.000 1.226 100 G CA 0.546 45.620 45.100 -0.044 0.000 0.997 100 G HN 0.370 nan 8.290 nan 0.000 0.551 101 N N 2.622 121.303 118.700 -0.032 0.000 2.320 101 N HA 0.221 4.961 4.740 -0.001 0.000 0.237 101 N C -0.500 175.003 175.510 -0.011 0.000 1.129 101 N CA 0.296 53.337 53.050 -0.014 0.000 0.854 101 N CB 0.189 38.668 38.487 -0.014 0.000 1.083 101 N HN 0.487 nan 8.380 nan 0.000 0.504 102 D N 0.167 120.554 120.400 -0.022 0.000 2.385 102 D HA 0.315 4.954 4.640 -0.001 0.000 0.254 102 D C 0.761 177.082 176.300 0.034 0.000 1.053 102 D CA -0.477 53.517 54.000 -0.011 0.000 0.992 102 D CB 1.935 42.702 40.800 -0.056 0.000 1.145 102 D HN -0.071 nan 8.370 nan 0.000 0.523 103 L N 0.607 121.859 121.223 0.050 0.000 2.467 103 L HA 0.222 4.562 4.340 -0.001 0.000 0.270 103 L C 1.043 177.983 176.870 0.117 0.000 1.205 103 L CA 0.208 55.105 54.840 0.096 0.000 0.828 103 L CB 0.382 42.496 42.059 0.091 0.000 1.101 103 L HN 0.464 nan 8.230 nan 0.000 0.479 104 S N 0.472 116.283 115.700 0.185 0.000 2.840 104 S HA 0.970 5.439 4.470 -0.001 0.000 0.307 104 S C -0.989 173.711 174.600 0.166 0.000 1.180 104 S CA -0.424 57.899 58.200 0.205 0.000 0.846 104 S CB 2.150 65.542 63.200 0.320 0.000 1.233 104 S HN 0.901 nan 8.310 nan 0.000 0.548 105 A N 0.053 122.946 122.820 0.123 0.000 2.547 105 A HA 0.652 4.972 4.320 -0.001 0.000 0.298 105 A C -1.815 175.766 177.584 -0.004 0.000 1.062 105 A CA -0.506 51.455 52.037 -0.126 0.000 0.748 105 A CB 1.117 19.821 19.000 -0.493 0.000 1.288 105 A HN 1.351 nan 8.150 nan 0.000 0.396 106 L N 2.750 124.027 121.223 0.090 0.000 2.346 106 L HA 0.908 5.247 4.340 -0.001 0.000 0.276 106 L C -1.055 175.915 176.870 0.167 0.000 1.006 106 L CA -0.582 54.364 54.840 0.176 0.000 0.817 106 L CB 1.764 44.049 42.059 0.376 0.000 1.272 106 L HN 0.959 nan 8.230 nan 0.000 0.421 107 V N 5.772 125.757 119.914 0.118 0.000 2.876 107 V HA 0.543 4.663 4.120 -0.001 0.000 0.312 107 V C -0.647 175.558 176.094 0.186 0.000 1.085 107 V CA -0.795 61.591 62.300 0.143 0.000 0.945 107 V CB 2.322 34.213 31.823 0.114 0.000 1.017 107 V HN 0.751 nan 8.190 nan 0.000 0.428 108 L N 4.930 126.295 121.223 0.237 0.000 2.349 108 L HA 0.399 4.739 4.340 -0.001 0.000 0.275 108 L C 1.752 178.736 176.870 0.190 0.000 1.115 108 L CA 0.438 55.407 54.840 0.215 0.000 0.820 108 L CB 1.213 43.422 42.059 0.251 0.000 1.135 108 L HN 0.859 nan 8.230 nan 0.000 0.445 109 G N 1.070 109.960 108.800 0.149 0.000 2.498 109 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.219 109 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.219 109 G C 0.656 175.663 174.900 0.178 0.000 1.119 109 G CA 0.604 45.802 45.100 0.164 0.000 0.766 109 G HN 0.861 nan 8.290 nan 0.000 0.552 110 D N -1.100 119.384 120.400 0.141 0.000 2.501 110 D HA 0.059 4.699 4.640 -0.001 0.000 0.226 110 D C 0.080 176.402 176.300 0.037 0.000 1.198 110 D CA -0.581 53.473 54.000 0.090 0.000 0.830 110 D CB -0.603 40.232 40.800 0.058 0.000 1.014 110 D HN 0.110 nan 8.370 nan 0.000 0.496 111 N N 0.787 119.544 118.700 0.095 0.000 2.419 111 N HA 0.354 5.093 4.740 -0.001 0.000 0.277 111 N C -1.239 174.278 175.510 0.011 0.000 1.006 111 N CA -0.568 52.498 53.050 0.026 0.000 0.923 111 N CB 2.063 40.677 38.487 0.211 0.000 1.140 111 N HN 0.126 nan 8.380 nan 0.000 0.488 112 L N 4.021 125.121 121.223 -0.205 0.000 2.325 112 L HA 0.457 4.796 4.340 -0.001 0.000 0.281 112 L C -1.515 175.232 176.870 -0.205 0.000 1.004 112 L CA -0.711 54.069 54.840 -0.100 0.000 0.823 112 L CB 0.620 42.546 42.059 -0.221 0.000 1.236 112 L HN 0.516 nan 8.230 nan 0.000 0.415 113 Y N 4.184 124.531 120.300 0.078 0.000 2.393 113 Y HA 0.530 5.080 4.550 -0.001 0.000 0.341 113 Y C -0.971 174.859 175.900 -0.117 0.000 0.988 113 Y CA -0.500 57.493 58.100 -0.177 0.000 1.078 113 Y CB 1.930 40.073 38.460 -0.528 0.000 1.203 113 Y HN 0.446 nan 8.280 nan 0.000 0.453 114 Y N 0.929 121.157 120.300 -0.119 0.000 2.436 114 Y HA 0.686 5.235 4.550 -0.001 0.000 0.327 114 Y C -0.490 175.515 175.900 0.177 0.000 1.138 114 Y CA -0.680 57.455 58.100 0.059 0.000 1.042 114 Y CB 2.042 40.653 38.460 0.252 0.000 1.302 114 Y HN 0.767 nan 8.280 nan 0.000 0.439 115 G N 3.355 111.947 108.800 -0.346 0.000 2.340 115 G HA2 0.112 4.072 3.960 -0.001 0.000 0.298 115 G HA3 0.112 4.072 3.960 -0.001 0.000 0.298 115 G C -2.067 172.846 174.900 0.023 0.000 1.498 115 G CA -1.129 43.966 45.100 -0.007 0.000 0.847 115 G HN 0.893 nan 8.290 nan 0.000 0.594 116 H N 0.909 119.933 119.070 -0.077 0.000 3.070 116 H HA 0.181 4.737 4.556 -0.001 0.000 0.313 116 H C 0.320 175.702 175.328 0.090 0.000 0.997 116 H CA 1.704 57.739 56.048 -0.022 0.000 1.438 116 H CB 0.502 30.232 29.762 -0.054 0.000 1.455 116 H HN 0.580 nan 8.280 nan 0.000 0.575 117 D N 3.671 123.838 120.400 -0.388 0.000 3.076 117 D HA -0.275 4.365 4.640 -0.001 0.000 0.218 117 D C 0.890 177.267 176.300 0.127 0.000 1.156 117 D CA 0.947 54.818 54.000 -0.215 0.000 0.921 117 D CB -1.676 38.898 40.800 -0.377 0.000 1.113 117 D HN 0.539 nan 8.370 nan 0.000 0.418 118 F N 0.524 120.533 119.950 0.099 0.000 2.269 118 F HA -0.129 4.398 4.527 -0.001 0.000 0.301 118 F C 2.228 177.997 175.800 -0.052 0.000 1.082 118 F CA 2.227 60.239 58.000 0.020 0.000 1.360 118 F CB -0.308 38.695 39.000 0.006 0.000 1.041 118 F HN 0.278 nan 8.300 nan 0.000 0.512 119 H N -0.403 118.593 119.070 -0.123 0.000 2.389 119 H HA -0.084 4.472 4.556 -0.001 0.000 0.299 119 H C 1.926 177.131 175.328 -0.206 0.000 1.081 119 H CA 2.184 58.112 56.048 -0.199 0.000 1.345 119 H CB 0.006 29.706 29.762 -0.102 0.000 1.393 119 H HN 0.208 nan 8.280 nan 0.000 0.520 120 E N 0.021 120.148 120.200 -0.122 0.000 2.152 120 E HA -0.053 4.296 4.350 -0.001 0.000 0.192 120 E C 2.065 178.533 176.600 -0.218 0.000 0.983 120 E CA 0.695 56.999 56.400 -0.160 0.000 0.818 120 E CB -0.264 29.403 29.700 -0.056 0.000 0.758 120 E HN 0.365 nan 8.360 nan 0.000 0.467 121 L N 0.457 121.548 121.223 -0.220 0.000 1.970 121 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 121 L C 1.925 178.559 176.870 -0.393 0.000 1.071 121 L CA 1.682 56.366 54.840 -0.261 0.000 0.751 121 L CB -0.602 41.273 42.059 -0.308 0.000 0.889 121 L HN 0.166 nan 8.230 nan 0.000 0.432 122 L N -0.742 120.131 121.223 -0.584 0.000 2.013 122 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 122 L C 2.551 179.160 176.870 -0.435 0.000 1.073 122 L CA 1.548 56.072 54.840 -0.526 0.000 0.753 122 L CB -1.580 40.156 42.059 -0.538 0.000 0.890 122 L HN 0.512 nan 8.230 nan 0.000 0.432 123 G N -0.876 107.665 108.800 -0.432 0.000 2.505 123 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.220 123 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.220 123 G C 1.721 176.458 174.900 -0.272 0.000 1.145 123 G CA 1.195 46.088 45.100 -0.344 0.000 0.761 123 G HN 0.389 nan 8.290 nan 0.000 0.571 124 S N 0.970 116.511 115.700 -0.264 0.000 2.345 124 S HA 0.054 4.523 4.470 -0.001 0.000 0.220 124 S C 2.847 177.266 174.600 -0.302 0.000 1.031 124 S CA 1.196 59.264 58.200 -0.221 0.000 0.996 124 S CB -0.527 62.575 63.200 -0.163 0.000 0.882 124 S HN 0.616 nan 8.310 nan 0.000 0.445 125 A N 1.051 123.603 122.820 -0.447 0.000 1.883 125 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 125 A C 2.310 179.483 177.584 -0.685 0.000 1.186 125 A CA 2.098 53.711 52.037 -0.706 0.000 0.624 125 A CB -1.133 17.118 19.000 -1.248 0.000 0.822 125 A HN 0.442 nan 8.150 nan 0.000 0.444 126 S N -0.974 114.357 115.700 -0.615 0.000 2.399 126 S HA -0.170 4.300 4.470 -0.001 0.000 0.231 126 S C 1.971 176.506 174.600 -0.108 0.000 1.022 126 S CA 1.586 59.648 58.200 -0.229 0.000 0.983 126 S CB -0.267 62.901 63.200 -0.052 0.000 0.803 126 S HN 0.700 nan 8.310 nan 0.000 0.480 127 Q N 0.140 119.854 119.800 -0.144 0.000 2.403 127 Q HA 0.164 4.504 4.340 -0.001 0.000 0.203 127 Q C 0.165 176.118 176.000 -0.078 0.000 0.932 127 Q CA 0.140 55.892 55.803 -0.085 0.000 0.945 127 Q CB 0.268 28.955 28.738 -0.084 0.000 1.045 127 Q HN 0.319 nan 8.270 nan 0.000 0.511 128 R N 0.840 121.275 120.500 -0.108 0.000 2.442 128 R HA 0.052 4.391 4.340 -0.001 0.000 0.291 128 R C 0.530 176.803 176.300 -0.045 0.000 1.069 128 R CA 0.268 56.316 56.100 -0.086 0.000 1.022 128 R CB 0.496 30.721 30.300 -0.124 0.000 0.976 128 R HN 0.274 nan 8.270 nan 0.000 0.443 129 Q N 0.407 120.191 119.800 -0.026 0.000 2.360 129 Q HA 0.018 4.358 4.340 -0.001 0.000 0.202 129 Q C -0.045 175.963 176.000 0.013 0.000 0.915 129 Q CA 0.486 56.288 55.803 -0.002 0.000 0.943 129 Q CB 0.927 29.665 28.738 -0.001 0.000 1.064 129 Q HN 0.682 nan 8.270 nan 0.000 0.511 130 T N -3.915 110.641 114.554 0.004 0.000 2.900 130 T HA 0.704 5.053 4.350 -0.001 0.000 0.303 130 T C 0.234 174.945 174.700 0.018 0.000 1.142 130 T CA -0.297 61.820 62.100 0.028 0.000 1.007 130 T CB 2.131 71.015 68.868 0.027 0.000 1.156 130 T HN 0.289 nan 8.240 nan 0.000 0.490 131 G N 0.713 109.559 108.800 0.078 0.000 2.632 131 G HA2 0.405 4.365 3.960 -0.001 0.000 0.224 131 G HA3 0.405 4.365 3.960 -0.001 0.000 0.224 131 G C -0.216 174.557 174.900 -0.211 0.000 1.341 131 G CA -0.233 44.889 45.100 0.038 0.000 0.880 131 G HN 2.001 nan 8.290 nan 0.000 0.566 132 A N -1.158 121.378 122.820 -0.473 0.000 2.423 132 A HA 0.951 5.270 4.320 -0.001 0.000 0.304 132 A C -0.048 177.303 177.584 -0.389 0.000 1.104 132 A CA 0.592 52.273 52.037 -0.594 0.000 0.757 132 A CB 1.901 20.243 19.000 -1.096 0.000 1.313 132 A HN 1.918 nan 8.150 nan 0.000 0.423 133 S N -0.402 115.072 115.700 -0.377 0.000 2.557 133 S HA 0.689 5.159 4.470 -0.001 0.000 0.291 133 S C -0.286 174.027 174.600 -0.479 0.000 1.116 133 S CA -0.235 57.718 58.200 -0.412 0.000 0.992 133 S CB 1.444 64.367 63.200 -0.461 0.000 1.028 133 S HN 1.724 nan 8.310 nan 0.000 0.484 134 V N 0.143 119.717 119.914 -0.567 0.000 3.119 134 V HA 0.875 4.994 4.120 -0.001 0.000 0.311 134 V C -1.726 173.827 176.094 -0.901 0.000 1.259 134 V CA -0.999 60.949 62.300 -0.586 0.000 1.067 134 V CB 1.411 33.145 31.823 -0.149 0.000 1.123 134 V HN 0.700 nan 8.190 nan 0.000 0.463 135 F N 0.069 119.958 119.950 -0.103 0.000 2.565 135 F HA 0.902 5.428 4.527 -0.001 0.000 0.313 135 F C 0.277 176.044 175.800 -0.056 0.000 1.091 135 F CA -0.300 57.646 58.000 -0.090 0.000 0.915 135 F CB 2.200 41.107 39.000 -0.154 0.000 1.208 135 F HN 0.884 nan 8.300 nan 0.000 0.453 136 A N 2.468 125.445 122.820 0.262 0.000 2.342 136 A HA 0.762 5.082 4.320 -0.001 0.000 0.323 136 A C -2.218 175.648 177.584 0.471 0.000 1.125 136 A CA -0.671 51.557 52.037 0.318 0.000 0.785 136 A CB 0.966 20.210 19.000 0.406 0.000 1.221 136 A HN 0.777 nan 8.150 nan 0.000 0.463 137 Y N 2.409 122.877 120.300 0.280 0.000 2.361 137 Y HA 0.290 4.840 4.550 -0.001 0.000 0.328 137 Y C -0.046 175.910 175.900 0.093 0.000 1.044 137 Y CA -0.550 57.700 58.100 0.250 0.000 1.085 137 Y CB 1.142 39.672 38.460 0.116 0.000 1.194 137 Y HN 0.848 nan 8.280 nan 0.000 0.438 138 H N 5.714 124.582 119.070 -0.336 0.000 3.157 138 H HA 0.347 4.903 4.556 -0.001 0.000 0.299 138 H C -0.624 174.546 175.328 -0.264 0.000 0.961 138 H CA 1.493 57.169 56.048 -0.620 0.000 1.428 138 H CB 0.191 29.598 29.762 -0.591 0.000 1.459 138 H HN 0.612 nan 8.280 nan 0.000 0.566 139 V N 3.073 122.735 119.914 -0.419 0.000 3.167 139 V HA 0.177 4.297 4.120 -0.001 0.000 0.310 139 V C 0.722 176.806 176.094 -0.017 0.000 1.207 139 V CA -1.012 61.285 62.300 -0.005 0.000 1.059 139 V CB 1.563 33.490 31.823 0.173 0.000 1.079 139 V HN 0.551 nan 8.190 nan 0.000 0.446 140 L N 0.255 121.527 121.223 0.083 0.000 2.095 140 L HA 0.321 4.660 4.340 -0.001 0.000 0.204 140 L C 0.905 177.812 176.870 0.062 0.000 1.080 140 L CA 1.858 56.742 54.840 0.074 0.000 0.759 140 L CB -0.407 41.689 42.059 0.062 0.000 0.914 140 L HN 0.864 nan 8.230 nan 0.000 0.439 141 D N 0.321 120.778 120.400 0.096 0.000 2.517 141 D HA 0.208 4.848 4.640 -0.001 0.000 0.301 141 D C -1.824 174.570 176.300 0.156 0.000 1.202 141 D CA -1.098 52.952 54.000 0.084 0.000 0.910 141 D CB 0.927 41.746 40.800 0.032 0.000 1.021 141 D HN 0.216 nan 8.370 nan 0.000 0.499 142 P HA -0.178 nan 4.420 nan 0.000 0.220 142 P C 1.378 178.792 177.300 0.191 0.000 1.148 142 P CA 1.008 64.248 63.100 0.233 0.000 0.803 142 P CB 0.397 32.163 31.700 0.111 0.000 0.782 143 E N 1.136 121.389 120.200 0.088 0.000 2.331 143 E HA -0.191 4.158 4.350 -0.001 0.000 0.199 143 E C 1.751 178.345 176.600 -0.009 0.000 1.008 143 E CA 0.949 57.375 56.400 0.044 0.000 0.843 143 E CB -0.904 28.807 29.700 0.020 0.000 0.761 143 E HN 0.296 nan 8.360 nan 0.000 0.507 144 R N -0.760 119.675 120.500 -0.109 0.000 2.276 144 R HA 0.102 4.442 4.340 -0.001 0.000 0.203 144 R C 0.223 176.319 176.300 -0.340 0.000 1.017 144 R CA 0.583 56.483 56.100 -0.333 0.000 1.010 144 R CB 0.118 30.011 30.300 -0.679 0.000 0.900 144 R HN 0.210 nan 8.270 nan 0.000 0.469 145 Y N -1.746 118.615 120.300 0.102 0.000 2.693 145 Y HA 0.463 5.012 4.550 -0.001 0.000 0.331 145 Y C 0.861 176.833 175.900 0.120 0.000 1.092 145 Y CA -1.514 56.671 58.100 0.141 0.000 1.131 145 Y CB 0.829 39.416 38.460 0.212 0.000 1.318 145 Y HN -0.156 nan 8.280 nan 0.000 0.510 146 G N 0.779 109.782 108.800 0.338 0.000 2.361 146 G HA2 0.439 4.399 3.960 -0.001 0.000 0.260 146 G HA3 0.439 4.399 3.960 -0.001 0.000 0.260 146 G C -1.020 173.990 174.900 0.184 0.000 1.261 146 G CA -0.175 45.049 45.100 0.207 0.000 0.897 146 G HN 0.328 nan 8.290 nan 0.000 0.499 147 V N 2.883 122.876 119.914 0.132 0.000 2.630 147 V HA 0.542 4.662 4.120 -0.001 0.000 0.305 147 V C 0.308 176.428 176.094 0.043 0.000 1.046 147 V CA -0.800 61.569 62.300 0.114 0.000 0.934 147 V CB 1.667 33.555 31.823 0.108 0.000 1.003 147 V HN 0.690 nan 8.190 nan 0.000 0.451 148 V N 3.278 123.201 119.914 0.015 0.000 2.513 148 V HA 0.636 4.756 4.120 -0.001 0.000 0.299 148 V C -0.355 175.552 176.094 -0.313 0.000 1.035 148 V CA -0.299 61.884 62.300 -0.195 0.000 0.889 148 V CB 1.606 33.226 31.823 -0.338 0.000 0.988 148 V HN 1.027 nan 8.190 nan 0.000 0.440 149 E N 4.524 124.521 120.200 -0.337 0.000 2.191 149 E HA 0.546 4.896 4.350 -0.001 0.000 0.278 149 E C -1.656 174.725 176.600 -0.365 0.000 0.972 149 E CA -0.621 55.655 56.400 -0.206 0.000 0.804 149 E CB 1.346 31.006 29.700 -0.067 0.000 1.110 149 E HN 0.708 nan 8.360 nan 0.000 0.394 150 F N 2.193 122.151 119.950 0.013 0.000 2.538 150 F HA 0.231 4.757 4.527 -0.001 0.000 0.325 150 F C 0.409 176.208 175.800 -0.002 0.000 1.066 150 F CA -0.987 57.005 58.000 -0.013 0.000 0.946 150 F CB 1.153 40.122 39.000 -0.052 0.000 1.199 150 F HN 0.434 nan 8.300 nan 0.000 0.473 151 D N 0.281 120.789 120.400 0.181 0.000 2.411 151 D HA 0.071 4.710 4.640 -0.001 0.000 0.251 151 D C 0.750 177.106 176.300 0.094 0.000 1.201 151 D CA -0.411 53.653 54.000 0.107 0.000 0.996 151 D CB 0.532 41.372 40.800 0.066 0.000 1.101 151 D HN 0.354 nan 8.370 nan 0.000 0.504 152 Q N -0.024 119.811 119.800 0.059 0.000 2.308 152 Q HA -0.049 4.291 4.340 -0.001 0.000 0.209 152 Q C 1.718 177.731 176.000 0.020 0.000 0.985 152 Q CA 1.591 57.416 55.803 0.037 0.000 0.881 152 Q CB -0.545 28.210 28.738 0.029 0.000 0.917 152 Q HN 0.783 nan 8.270 nan 0.000 0.443 153 G N -1.023 107.793 108.800 0.026 0.000 3.141 153 G HA2 0.288 4.247 3.960 -0.001 0.000 0.218 153 G HA3 0.288 4.247 3.960 -0.001 0.000 0.218 153 G C 0.855 175.755 174.900 -0.001 0.000 1.170 153 G CA 0.279 45.385 45.100 0.010 0.000 0.769 153 G HN 0.429 nan 8.290 nan 0.000 0.546 154 G N -0.076 108.727 108.800 0.006 0.000 2.136 154 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.242 154 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.242 154 G C 0.292 175.258 174.900 0.110 0.000 0.989 154 G CA 0.435 45.506 45.100 -0.049 0.000 0.682 154 G HN 0.687 nan 8.290 nan 0.000 0.522 155 K N 0.704 121.202 120.400 0.163 0.000 2.183 155 K HA 0.719 5.039 4.320 -0.001 0.000 0.274 155 K C 0.685 177.401 176.600 0.194 0.000 1.009 155 K CA -0.024 56.357 56.287 0.157 0.000 0.888 155 K CB 1.041 33.583 32.500 0.071 0.000 1.078 155 K HN 0.615 nan 8.250 nan 0.000 0.459 156 A N 5.018 127.912 122.820 0.123 0.000 2.520 156 A HA 0.182 4.502 4.320 -0.001 0.000 0.245 156 A C 0.961 178.494 177.584 -0.086 0.000 1.072 156 A CA -0.103 51.852 52.037 -0.137 0.000 0.761 156 A CB -0.402 18.483 19.000 -0.192 0.000 1.004 156 A HN 0.898 nan 8.150 nan 0.000 0.499 157 I N 0.094 120.596 120.570 -0.113 0.000 4.471 157 I HA 0.293 4.463 4.170 -0.001 0.000 0.326 157 I C 0.522 176.602 176.117 -0.062 0.000 1.300 157 I CA 0.474 61.740 61.300 -0.056 0.000 1.237 157 I CB 0.189 38.177 38.000 -0.020 0.000 1.195 157 I HN 0.573 nan 8.210 nan 0.000 0.427 158 S N 1.024 116.666 115.700 -0.097 0.000 2.596 158 S HA 0.790 5.259 4.470 -0.001 0.000 0.270 158 S C -1.261 173.291 174.600 -0.080 0.000 1.155 158 S CA -0.726 57.435 58.200 -0.065 0.000 0.827 158 S CB 2.181 65.359 63.200 -0.037 0.000 1.130 158 S HN 0.227 nan 8.310 nan 0.000 0.467 159 L N 0.707 121.907 121.223 -0.038 0.000 2.422 159 L HA 0.713 5.052 4.340 -0.001 0.000 0.264 159 L C -0.598 176.276 176.870 0.006 0.000 0.984 159 L CA -0.522 54.307 54.840 -0.019 0.000 0.819 159 L CB 2.261 44.320 42.059 -0.001 0.000 1.330 159 L HN 0.786 nan 8.230 nan 0.000 0.410 160 E N 1.212 121.426 120.200 0.024 0.000 2.272 160 E HA 0.319 4.668 4.350 -0.001 0.000 0.269 160 E C -1.555 175.079 176.600 0.056 0.000 0.877 160 E CA -0.781 55.639 56.400 0.034 0.000 0.755 160 E CB 2.981 32.700 29.700 0.032 0.000 1.192 160 E HN 0.485 nan 8.360 nan 0.000 0.422 161 E N 2.949 123.181 120.200 0.055 0.000 2.146 161 E HA 0.138 4.488 4.350 -0.001 0.000 0.282 161 E C -1.122 175.515 176.600 0.060 0.000 0.989 161 E CA -0.227 56.216 56.400 0.071 0.000 0.799 161 E CB 0.481 30.219 29.700 0.063 0.000 1.088 161 E HN 0.402 nan 8.360 nan 0.000 0.397 162 K N 3.760 124.203 120.400 0.072 0.000 3.451 162 K HA -0.137 4.183 4.320 -0.001 0.000 0.273 162 K C -2.210 174.412 176.600 0.036 0.000 0.944 162 K CA 0.600 56.914 56.287 0.046 0.000 0.734 162 K CB -1.259 31.255 32.500 0.024 0.000 1.437 162 K HN 0.566 nan 8.250 nan 0.000 0.454 163 P HA 0.002 nan 4.420 nan 0.000 0.274 163 P C 0.790 178.107 177.300 0.029 0.000 1.231 163 P CA -0.267 62.854 63.100 0.035 0.000 0.790 163 P CB 0.828 32.554 31.700 0.043 0.000 0.951 164 L N 0.414 121.651 121.223 0.023 0.000 2.156 164 L HA -0.018 4.322 4.340 -0.001 0.000 0.208 164 L C 1.029 177.913 176.870 0.024 0.000 1.095 164 L CA 1.458 56.309 54.840 0.019 0.000 0.770 164 L CB -0.138 41.931 42.059 0.015 0.000 0.914 164 L HN 0.443 nan 8.230 nan 0.000 0.439 165 E N 0.341 120.558 120.200 0.028 0.000 2.402 165 E HA 0.263 4.613 4.350 -0.001 0.000 0.244 165 E C -2.338 174.287 176.600 0.041 0.000 0.945 165 E CA -1.915 54.505 56.400 0.033 0.000 0.774 165 E CB 1.272 30.990 29.700 0.029 0.000 1.296 165 E HN -0.009 nan 8.360 nan 0.000 0.414 166 P HA 0.060 nan 4.420 nan 0.000 0.268 166 P C 0.124 177.465 177.300 0.067 0.000 1.204 166 P CA -0.138 62.998 63.100 0.060 0.000 0.768 166 P CB 0.945 32.684 31.700 0.065 0.000 0.842 167 K N 0.497 120.941 120.400 0.073 0.000 2.459 167 K HA 0.117 4.437 4.320 -0.001 0.000 0.193 167 K C 0.636 177.312 176.600 0.127 0.000 1.030 167 K CA 0.334 56.671 56.287 0.084 0.000 1.026 167 K CB 0.195 32.733 32.500 0.065 0.000 0.809 167 K HN 0.670 nan 8.250 nan 0.000 0.504 168 S N -1.611 114.175 115.700 0.144 0.000 2.643 168 S HA 0.212 4.682 4.470 -0.001 0.000 0.266 168 S C -0.935 173.745 174.600 0.132 0.000 1.130 168 S CA -1.034 57.295 58.200 0.216 0.000 0.817 168 S CB 0.550 63.985 63.200 0.392 0.000 1.107 168 S HN 0.007 nan 8.310 nan 0.000 0.471 169 N N 0.127 118.840 118.700 0.023 0.000 2.268 169 N HA 0.191 4.931 4.740 -0.001 0.000 0.204 169 N C -1.204 174.030 175.510 -0.460 0.000 1.124 169 N CA 0.206 53.084 53.050 -0.288 0.000 0.838 169 N CB -0.066 38.049 38.487 -0.619 0.000 0.994 169 N HN 0.556 nan 8.380 nan 0.000 0.489 170 Y N 1.239 121.561 120.300 0.036 0.000 2.504 170 Y HA 0.389 4.939 4.550 -0.001 0.000 0.351 170 Y C 0.688 176.659 175.900 0.119 0.000 0.988 170 Y CA -0.771 57.406 58.100 0.128 0.000 1.239 170 Y CB 0.657 39.336 38.460 0.365 0.000 1.128 170 Y HN -0.060 nan 8.280 nan 0.000 0.525 171 A N 3.196 126.124 122.820 0.180 0.000 2.310 171 A HA 0.615 4.934 4.320 -0.001 0.000 0.299 171 A C -0.546 177.054 177.584 0.026 0.000 1.147 171 A CA -0.714 51.397 52.037 0.123 0.000 0.818 171 A CB 0.474 19.503 19.000 0.048 0.000 1.096 171 A HN 0.522 nan 8.150 nan 0.000 0.495 172 V N 3.051 122.979 119.914 0.023 0.000 2.470 172 V HA 0.277 4.396 4.120 -0.001 0.000 0.276 172 V C 1.306 177.245 176.094 -0.260 0.000 1.040 172 V CA 0.275 62.558 62.300 -0.029 0.000 1.008 172 V CB 0.424 32.314 31.823 0.111 0.000 0.990 172 V HN 1.126 nan 8.190 nan 0.000 0.477 173 T N 2.170 116.385 114.554 -0.565 0.000 2.698 173 T HA 0.316 4.666 4.350 -0.001 0.000 0.295 173 T C 0.953 175.375 174.700 -0.465 0.000 1.007 173 T CA 0.069 61.496 62.100 -1.122 0.000 0.980 173 T CB 1.119 69.038 68.868 -1.582 0.000 1.036 173 T HN 0.833 nan 8.240 nan 0.000 0.526 174 G N 0.469 109.167 108.800 -0.170 0.000 3.943 174 G HA2 0.471 4.430 3.960 -0.001 0.000 0.275 174 G HA3 0.471 4.430 3.960 -0.001 0.000 0.275 174 G C -0.674 174.034 174.900 -0.320 0.000 1.234 174 G CA -0.358 44.690 45.100 -0.087 0.000 1.522 174 G HN 0.668 nan 8.290 nan 0.000 0.636 175 L N 0.524 121.275 121.223 -0.787 0.000 2.439 175 L HA 0.712 5.051 4.340 -0.001 0.000 0.270 175 L C -1.919 174.568 176.870 -0.639 0.000 0.972 175 L CA -1.807 52.749 54.840 -0.473 0.000 0.836 175 L CB 1.172 43.065 42.059 -0.278 0.000 1.255 175 L HN 0.179 nan 8.230 nan 0.000 0.404 176 Y N 4.648 124.876 120.300 -0.120 0.000 2.421 176 Y HA 0.635 5.184 4.550 -0.001 0.000 0.339 176 Y C -0.993 174.534 175.900 -0.622 0.000 0.996 176 Y CA -0.746 57.181 58.100 -0.288 0.000 1.046 176 Y CB 1.783 40.141 38.460 -0.170 0.000 1.226 176 Y HN 0.382 nan 8.280 nan 0.000 0.445 177 F N 2.882 122.550 119.950 -0.470 0.000 2.427 177 F HA 0.579 5.106 4.527 -0.001 0.000 0.346 177 F C -0.665 174.727 175.800 -0.680 0.000 1.120 177 F CA -1.198 56.555 58.000 -0.411 0.000 1.033 177 F CB 0.825 39.669 39.000 -0.261 0.000 1.126 177 F HN 0.382 nan 8.300 nan 0.000 0.462 178 Y N 0.994 121.347 120.300 0.088 0.000 2.570 178 Y HA 0.380 4.930 4.550 -0.001 0.000 0.345 178 Y C -0.022 175.909 175.900 0.053 0.000 1.014 178 Y CA -1.309 56.780 58.100 -0.017 0.000 1.063 178 Y CB 1.526 39.969 38.460 -0.028 0.000 1.272 178 Y HN 0.571 nan 8.280 nan 0.000 0.477 179 D N -0.575 119.975 120.400 0.251 0.000 2.530 179 D HA 0.115 4.755 4.640 -0.001 0.000 0.282 179 D C 0.097 176.504 176.300 0.178 0.000 1.204 179 D CA -0.479 53.629 54.000 0.180 0.000 1.093 179 D CB 0.256 41.150 40.800 0.155 0.000 1.154 179 D HN 0.554 nan 8.370 nan 0.000 0.593 180 Q N -1.197 118.673 119.800 0.115 0.000 2.515 180 Q HA 0.010 4.350 4.340 -0.001 0.000 0.212 180 Q C 1.430 177.450 176.000 0.034 0.000 0.970 180 Q CA 0.681 56.526 55.803 0.071 0.000 0.941 180 Q CB -0.132 28.631 28.738 0.042 0.000 0.998 180 Q HN 0.431 nan 8.270 nan 0.000 0.518 181 Q N -0.698 119.129 119.800 0.045 0.000 2.424 181 Q HA 0.006 4.345 4.340 -0.001 0.000 0.204 181 Q C 1.898 177.791 176.000 -0.178 0.000 0.933 181 Q CA 0.335 56.089 55.803 -0.082 0.000 0.929 181 Q CB 0.288 28.922 28.738 -0.174 0.000 1.037 181 Q HN 0.265 nan 8.270 nan 0.000 0.511 182 V N -0.051 119.771 119.914 -0.153 0.000 2.427 182 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 182 V C 1.920 177.791 176.094 -0.373 0.000 1.051 182 V CA 1.286 63.330 62.300 -0.427 0.000 1.048 182 V CB 0.003 31.334 31.823 -0.819 0.000 0.666 182 V HN 0.175 nan 8.190 nan 0.000 0.456 183 V N 0.484 120.299 119.914 -0.165 0.000 2.295 183 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 183 V C 2.397 178.446 176.094 -0.075 0.000 1.049 183 V CA 2.471 64.742 62.300 -0.049 0.000 1.024 183 V CB -0.788 31.052 31.823 0.028 0.000 0.648 183 V HN 0.567 nan 8.190 nan 0.000 0.447 184 D N -0.085 120.260 120.400 -0.092 0.000 2.117 184 D HA -0.112 4.527 4.640 -0.001 0.000 0.197 184 D C 2.063 178.289 176.300 -0.123 0.000 0.987 184 D CA 1.246 55.193 54.000 -0.088 0.000 0.829 184 D CB -0.262 40.488 40.800 -0.084 0.000 0.961 184 D HN 0.382 nan 8.370 nan 0.000 0.460 185 I N 1.215 121.670 120.570 -0.191 0.000 2.151 185 I HA -0.313 3.857 4.170 -0.001 0.000 0.243 185 I C 2.407 178.421 176.117 -0.172 0.000 1.080 185 I CA 1.338 62.506 61.300 -0.220 0.000 1.339 185 I CB -0.146 37.653 38.000 -0.335 0.000 1.039 185 I HN -0.060 nan 8.210 nan 0.000 0.409 186 A N 0.447 123.162 122.820 -0.175 0.000 1.933 186 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 186 A C 2.342 179.896 177.584 -0.050 0.000 1.175 186 A CA 1.384 53.361 52.037 -0.100 0.000 0.628 186 A CB -0.532 18.441 19.000 -0.044 0.000 0.814 186 A HN 0.339 nan 8.150 nan 0.000 0.444 187 R N -0.190 120.281 120.500 -0.047 0.000 2.189 187 R HA -0.066 4.274 4.340 -0.001 0.000 0.223 187 R C 0.205 176.484 176.300 -0.035 0.000 1.092 187 R CA 1.200 57.283 56.100 -0.028 0.000 0.989 187 R CB -0.143 30.143 30.300 -0.023 0.000 0.876 187 R HN 0.409 nan 8.270 nan 0.000 0.457 188 D N 0.353 120.721 120.400 -0.052 0.000 2.336 188 D HA 0.088 4.728 4.640 -0.001 0.000 0.228 188 D C -0.007 176.266 176.300 -0.046 0.000 1.120 188 D CA 0.279 54.250 54.000 -0.048 0.000 0.839 188 D CB 0.196 40.961 40.800 -0.059 0.000 0.932 188 D HN 0.127 nan 8.370 nan 0.000 0.509 189 L N 0.791 121.988 121.223 -0.042 0.000 2.350 189 L HA 0.268 4.608 4.340 -0.001 0.000 0.275 189 L C 0.743 177.600 176.870 -0.023 0.000 1.099 189 L CA -0.457 54.362 54.840 -0.036 0.000 0.808 189 L CB 1.075 43.113 42.059 -0.036 0.000 1.149 189 L HN -0.385 nan 8.230 nan 0.000 0.442 190 K N 2.437 122.825 120.400 -0.020 0.000 2.164 190 K HA 0.484 4.804 4.320 -0.001 0.000 0.258 190 K C -2.394 174.201 176.600 -0.009 0.000 0.951 190 K CA -1.951 54.328 56.287 -0.013 0.000 0.844 190 K CB 1.450 33.942 32.500 -0.012 0.000 1.099 190 K HN 0.216 nan 8.250 nan 0.000 0.435 191 P HA -0.015 nan 4.420 nan 0.000 0.265 191 P C -0.163 177.137 177.300 -0.000 0.000 1.193 191 P CA 0.121 63.221 63.100 -0.001 0.000 0.765 191 P CB 0.449 32.149 31.700 0.001 0.000 0.823 192 S N 3.798 119.499 115.700 0.002 0.000 2.641 192 S HA 0.230 4.700 4.470 -0.001 0.000 0.261 192 S C -1.572 173.030 174.600 0.004 0.000 1.257 192 S CA -0.912 57.290 58.200 0.004 0.000 0.983 192 S CB -0.536 62.668 63.200 0.008 0.000 0.990 192 S HN 0.263 nan 8.310 nan 0.000 0.572 193 P HA -0.042 nan 4.420 nan 0.000 0.216 193 P C 1.452 178.754 177.300 0.004 0.000 1.150 193 P CA 1.007 64.109 63.100 0.003 0.000 0.837 193 P CB 0.025 31.728 31.700 0.004 0.000 0.786 194 R N -1.512 118.991 120.500 0.006 0.000 2.200 194 R HA -0.049 4.290 4.340 -0.001 0.000 0.234 194 R C 1.365 177.668 176.300 0.005 0.000 1.127 194 R CA 1.344 57.447 56.100 0.005 0.000 0.989 194 R CB -0.881 29.424 30.300 0.009 0.000 0.869 194 R HN 0.276 nan 8.270 nan 0.000 0.459 195 G N 0.907 109.711 108.800 0.006 0.000 2.131 195 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.223 195 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.223 195 G C -0.380 174.524 174.900 0.007 0.000 0.990 195 G CA 0.062 45.165 45.100 0.005 0.000 0.671 195 G HN 0.410 nan 8.290 nan 0.000 0.521 196 E N -0.662 119.543 120.200 0.010 0.000 2.299 196 E HA 0.672 5.021 4.350 -0.001 0.000 0.265 196 E C -0.139 176.468 176.600 0.012 0.000 0.911 196 E CA -1.149 55.259 56.400 0.013 0.000 0.789 196 E CB 1.738 31.449 29.700 0.019 0.000 1.246 196 E HN 0.173 nan 8.360 nan 0.000 0.427 197 L N 2.263 123.494 121.223 0.013 0.000 2.278 197 L HA 0.191 4.531 4.340 -0.001 0.000 0.287 197 L C 0.091 176.969 176.870 0.013 0.000 1.072 197 L CA -0.353 54.492 54.840 0.010 0.000 0.819 197 L CB 0.300 42.366 42.059 0.012 0.000 1.176 197 L HN 0.291 nan 8.230 nan 0.000 0.435 198 E N 3.491 123.695 120.200 0.006 0.000 2.115 198 E HA 0.076 4.426 4.350 -0.001 0.000 0.282 198 E C 0.800 177.396 176.600 -0.007 0.000 0.987 198 E CA -0.457 55.949 56.400 0.011 0.000 0.797 198 E CB 2.259 31.968 29.700 0.016 0.000 1.086 198 E HN 0.479 nan 8.360 nan 0.000 0.397 199 I N 3.130 123.691 120.570 -0.015 0.000 2.530 199 I HA -0.250 3.920 4.170 -0.001 0.000 0.257 199 I C 1.791 177.891 176.117 -0.028 0.000 1.179 199 I CA 1.641 62.898 61.300 -0.072 0.000 1.440 199 I CB -0.072 37.816 38.000 -0.187 0.000 1.087 199 I HN 0.413 nan 8.210 nan 0.000 0.440 200 T N -0.036 114.530 114.554 0.019 0.000 2.857 200 T HA -0.121 4.229 4.350 -0.001 0.000 0.266 200 T C 1.512 176.226 174.700 0.023 0.000 1.048 200 T CA 1.458 63.585 62.100 0.045 0.000 1.139 200 T CB -0.237 68.667 68.868 0.060 0.000 0.874 200 T HN 0.330 nan 8.240 nan 0.000 0.455 201 D N 0.803 121.204 120.400 0.002 0.000 2.178 201 D HA -0.043 4.596 4.640 -0.001 0.000 0.201 201 D C 2.162 178.443 176.300 -0.032 0.000 0.980 201 D CA 0.523 54.514 54.000 -0.015 0.000 0.842 201 D CB -0.385 40.400 40.800 -0.025 0.000 0.948 201 D HN 0.197 nan 8.370 nan 0.000 0.472 202 V N 1.492 121.377 119.914 -0.049 0.000 2.307 202 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 202 V C 2.078 178.210 176.094 0.063 0.000 1.045 202 V CA 1.357 63.606 62.300 -0.084 0.000 1.024 202 V CB -0.367 31.336 31.823 -0.200 0.000 0.651 202 V HN 0.174 nan 8.190 nan 0.000 0.449 203 N N 0.326 119.092 118.700 0.110 0.000 2.058 203 N HA -0.198 4.542 4.740 -0.001 0.000 0.191 203 N C 1.979 177.575 175.510 0.142 0.000 1.037 203 N CA 1.625 54.788 53.050 0.188 0.000 0.848 203 N CB -0.506 38.067 38.487 0.143 0.000 1.021 203 N HN 0.408 nan 8.380 nan 0.000 0.422 204 R N 0.935 121.476 120.500 0.068 0.000 2.103 204 R HA -0.114 4.225 4.340 -0.001 0.000 0.242 204 R C 2.050 178.368 176.300 0.029 0.000 1.142 204 R CA 1.545 57.667 56.100 0.037 0.000 0.960 204 R CB -0.235 30.072 30.300 0.011 0.000 0.858 204 R HN 0.221 nan 8.270 nan 0.000 0.439 205 A N -0.138 122.680 122.820 -0.003 0.000 1.908 205 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 205 A C 1.967 179.515 177.584 -0.060 0.000 1.181 205 A CA 1.435 53.425 52.037 -0.078 0.000 0.627 205 A CB -0.858 18.032 19.000 -0.182 0.000 0.818 205 A HN 0.532 nan 8.150 nan 0.000 0.445 206 Y N -1.231 119.052 120.300 -0.029 0.000 2.242 206 Y HA -0.120 4.430 4.550 -0.001 0.000 0.291 206 Y C 2.254 178.146 175.900 -0.012 0.000 1.137 206 Y CA 1.208 59.302 58.100 -0.011 0.000 1.181 206 Y CB -0.162 38.313 38.460 0.025 0.000 0.989 206 Y HN 0.356 nan 8.280 nan 0.000 0.527 207 L N 0.573 121.888 121.223 0.153 0.000 2.083 207 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 207 L C 1.749 178.642 176.870 0.038 0.000 1.083 207 L CA 1.875 56.757 54.840 0.070 0.000 0.752 207 L CB -0.502 41.579 42.059 0.036 0.000 0.899 207 L HN 0.157 nan 8.230 nan 0.000 0.433 208 E N -0.715 119.498 120.200 0.023 0.000 2.516 208 E HA -0.109 4.241 4.350 -0.001 0.000 0.199 208 E C 1.045 177.644 176.600 -0.003 0.000 1.069 208 E CA 0.284 56.684 56.400 0.000 0.000 0.876 208 E CB 0.086 29.777 29.700 -0.015 0.000 0.843 208 E HN 0.501 nan 8.360 nan 0.000 0.530 209 R N -0.935 119.571 120.500 0.010 0.000 2.577 209 R HA 0.188 4.528 4.340 -0.001 0.000 0.344 209 R C 0.629 176.945 176.300 0.026 0.000 1.037 209 R CA 0.305 56.411 56.100 0.009 0.000 1.102 209 R CB 1.102 31.402 30.300 0.000 0.000 1.313 209 R HN 0.084 nan 8.270 nan 0.000 0.561 210 G N 1.621 110.439 108.800 0.030 0.000 2.249 210 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.273 210 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.273 210 G C 0.350 175.273 174.900 0.038 0.000 1.036 210 G CA 0.296 45.411 45.100 0.026 0.000 0.824 210 G HN 0.467 nan 8.290 nan 0.000 0.504 211 Q N -1.629 118.217 119.800 0.076 0.000 2.118 211 Q HA 0.365 4.705 4.340 -0.001 0.000 0.219 211 Q C 0.280 176.327 176.000 0.079 0.000 0.794 211 Q CA -0.429 55.434 55.803 0.100 0.000 1.035 211 Q CB 0.930 29.780 28.738 0.186 0.000 1.177 211 Q HN 0.480 nan 8.270 nan 0.000 0.478 212 L N 1.068 122.321 121.223 0.050 0.000 2.272 212 L HA 0.458 4.797 4.340 -0.001 0.000 0.289 212 L C -0.547 176.282 176.870 -0.067 0.000 1.032 212 L CA -0.080 54.746 54.840 -0.024 0.000 0.810 212 L CB 1.807 43.884 42.059 0.029 0.000 1.205 212 L HN -0.119 nan 8.230 nan 0.000 0.422 213 S N 4.911 120.531 115.700 -0.132 0.000 2.433 213 S HA 0.649 5.119 4.470 -0.001 0.000 0.310 213 S C -0.821 173.669 174.600 -0.183 0.000 1.097 213 S CA -0.621 57.498 58.200 -0.136 0.000 1.103 213 S CB 0.982 64.086 63.200 -0.160 0.000 0.992 213 S HN 0.477 nan 8.310 nan 0.000 0.469 214 V N 6.068 125.913 119.914 -0.116 0.000 2.294 214 V HA 0.417 4.537 4.120 -0.001 0.000 0.272 214 V C -0.213 175.857 176.094 -0.041 0.000 1.027 214 V CA -0.662 61.576 62.300 -0.103 0.000 0.823 214 V CB 1.027 32.833 31.823 -0.028 0.000 1.030 214 V HN 0.830 nan 8.190 nan 0.000 0.457 215 E N 4.466 124.606 120.200 -0.100 0.000 2.227 215 E HA 0.390 4.739 4.350 -0.001 0.000 0.282 215 E C -0.363 176.353 176.600 0.194 0.000 1.015 215 E CA -0.722 55.712 56.400 0.056 0.000 0.823 215 E CB 2.220 31.988 29.700 0.113 0.000 1.081 215 E HN 0.353 nan 8.360 nan 0.000 0.396 216 I N 2.753 123.415 120.570 0.153 0.000 2.556 216 I HA 0.083 4.252 4.170 -0.001 0.000 0.284 216 I C 0.642 176.913 176.117 0.256 0.000 1.114 216 I CA 0.055 61.458 61.300 0.172 0.000 1.418 216 I CB -0.032 37.984 38.000 0.025 0.000 1.394 216 I HN 0.463 nan 8.210 nan 0.000 0.552 217 M N 5.855 125.656 119.600 0.334 0.000 2.061 217 M HA 0.492 4.971 4.480 -0.001 0.000 0.346 217 M C 0.323 176.902 176.300 0.465 0.000 1.112 217 M CA -0.354 55.169 55.300 0.372 0.000 1.021 217 M CB 0.955 33.735 32.600 0.300 0.000 1.530 217 M HN 0.703 nan 8.290 nan 0.000 0.437 218 G N 3.690 112.768 108.800 0.464 0.000 2.606 218 G HA2 0.169 4.129 3.960 -0.001 0.000 0.252 218 G HA3 0.169 4.129 3.960 -0.001 0.000 0.252 218 G C 0.669 175.704 174.900 0.225 0.000 1.206 218 G CA -0.721 44.546 45.100 0.279 0.000 0.861 218 G HN 0.976 nan 8.290 nan 0.000 0.561 219 R N -0.027 120.511 120.500 0.063 0.000 2.355 219 R HA -0.041 4.298 4.340 -0.001 0.000 0.219 219 R C 1.791 178.129 176.300 0.062 0.000 1.107 219 R CA 1.205 57.299 56.100 -0.010 0.000 1.021 219 R CB -0.432 29.839 30.300 -0.049 0.000 0.852 219 R HN 0.483 nan 8.270 nan 0.000 0.475 220 G N 0.306 109.132 108.800 0.044 0.000 2.464 220 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.217 220 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.217 220 G C 0.054 174.961 174.900 0.012 0.000 1.138 220 G CA -0.042 45.046 45.100 -0.020 0.000 0.793 220 G HN 0.265 nan 8.290 nan 0.000 0.539 221 Y N 0.221 120.655 120.300 0.223 0.000 2.300 221 Y HA 0.516 5.065 4.550 -0.001 0.000 0.328 221 Y C 0.593 176.684 175.900 0.319 0.000 1.270 221 Y CA -0.609 57.632 58.100 0.235 0.000 1.352 221 Y CB 1.299 39.888 38.460 0.214 0.000 1.286 221 Y HN 0.103 nan 8.280 nan 0.000 0.536 222 A N 2.123 125.177 122.820 0.389 0.000 2.288 222 A HA 0.429 4.749 4.320 -0.001 0.000 0.320 222 A C -1.889 175.687 177.584 -0.013 0.000 1.217 222 A CA -0.441 51.698 52.037 0.171 0.000 0.840 222 A CB 0.038 19.032 19.000 -0.011 0.000 1.179 222 A HN 0.770 nan 8.150 nan 0.000 0.504 223 W N 5.049 126.062 121.300 -0.477 0.000 2.393 223 W HA 0.629 5.289 4.660 -0.001 0.000 0.315 223 W C -1.998 174.172 176.519 -0.581 0.000 1.009 223 W CA -0.995 55.851 57.345 -0.831 0.000 1.313 223 W CB 0.696 29.335 29.460 -1.367 0.000 1.269 223 W HN 0.523 nan 8.180 nan 0.000 0.420 224 L N 6.133 126.892 121.223 -0.773 0.000 2.346 224 L HA 0.529 4.869 4.340 -0.001 0.000 0.274 224 L C -0.506 175.910 176.870 -0.758 0.000 1.007 224 L CA -0.974 53.432 54.840 -0.725 0.000 0.818 224 L CB 2.001 43.760 42.059 -0.501 0.000 1.284 224 L HN 0.416 nan 8.230 nan 0.000 0.424 225 D N -0.388 119.616 120.400 -0.661 0.000 2.780 225 D HA 0.297 4.936 4.640 -0.001 0.000 0.242 225 D C -0.371 175.760 176.300 -0.281 0.000 1.135 225 D CA -0.547 53.179 54.000 -0.456 0.000 0.859 225 D CB 2.074 42.572 40.800 -0.503 0.000 1.530 225 D HN 0.445 nan 8.370 nan 0.000 0.493 226 T N 0.332 114.775 114.554 -0.185 0.000 3.598 226 T HA 0.513 4.863 4.350 -0.001 0.000 0.343 226 T C 1.072 175.711 174.700 -0.102 0.000 1.697 226 T CA -0.376 61.642 62.100 -0.135 0.000 1.247 226 T CB 0.285 69.090 68.868 -0.106 0.000 1.210 226 T HN 0.489 nan 8.240 nan 0.000 0.820 227 G N 1.521 110.250 108.800 -0.119 0.000 2.796 227 G HA2 0.319 4.278 3.960 -0.001 0.000 0.210 227 G HA3 0.319 4.278 3.960 -0.001 0.000 0.210 227 G C 0.620 175.438 174.900 -0.136 0.000 1.146 227 G CA 0.393 45.427 45.100 -0.110 0.000 0.779 227 G HN 0.875 nan 8.290 nan 0.000 0.535 228 T N -4.429 110.045 114.554 -0.133 0.000 2.896 228 T HA 0.378 4.727 4.350 -0.001 0.000 0.297 228 T C 0.728 175.359 174.700 -0.115 0.000 1.108 228 T CA -0.477 61.515 62.100 -0.180 0.000 1.004 228 T CB 1.782 70.564 68.868 -0.144 0.000 1.159 228 T HN 0.183 nan 8.240 nan 0.000 0.499 229 H N 0.481 119.536 119.070 -0.025 0.000 2.325 229 H HA -0.143 4.413 4.556 -0.001 0.000 0.293 229 H C 1.594 176.908 175.328 -0.024 0.000 1.106 229 H CA 2.294 58.331 56.048 -0.018 0.000 1.247 229 H CB 0.093 29.849 29.762 -0.010 0.000 1.359 229 H HN 0.652 nan 8.280 nan 0.000 0.488 230 D N -0.086 120.368 120.400 0.090 0.000 2.117 230 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 230 D C 2.384 178.682 176.300 -0.003 0.000 0.982 230 D CA 1.644 55.666 54.000 0.036 0.000 0.828 230 D CB -0.215 40.595 40.800 0.016 0.000 0.967 230 D HN 0.463 nan 8.370 nan 0.000 0.464 231 S N 0.840 116.520 115.700 -0.034 0.000 2.428 231 S HA -0.110 4.360 4.470 -0.001 0.000 0.230 231 S C 2.047 176.604 174.600 -0.071 0.000 1.014 231 S CA 0.232 58.389 58.200 -0.072 0.000 0.957 231 S CB -0.348 62.786 63.200 -0.110 0.000 0.784 231 S HN 0.127 nan 8.310 nan 0.000 0.499 232 L N 0.938 122.138 121.223 -0.038 0.000 2.027 232 L HA 0.142 4.482 4.340 -0.001 0.000 0.206 232 L C 2.189 179.052 176.870 -0.011 0.000 1.074 232 L CA 1.373 56.197 54.840 -0.026 0.000 0.745 232 L CB -1.029 41.041 42.059 0.018 0.000 0.898 232 L HN 0.273 nan 8.230 nan 0.000 0.433 233 L N 0.054 121.283 121.223 0.009 0.000 1.989 233 L HA -0.241 4.099 4.340 -0.001 0.000 0.211 233 L C 2.567 179.438 176.870 0.001 0.000 1.071 233 L CA 1.930 56.777 54.840 0.013 0.000 0.749 233 L CB -0.946 41.124 42.059 0.017 0.000 0.890 233 L HN 0.419 nan 8.230 nan 0.000 0.431 234 E N -1.266 118.926 120.200 -0.013 0.000 2.110 234 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 234 E C 2.158 178.757 176.600 -0.001 0.000 0.988 234 E CA 1.099 57.492 56.400 -0.011 0.000 0.804 234 E CB -0.201 29.479 29.700 -0.034 0.000 0.745 234 E HN 0.587 nan 8.360 nan 0.000 0.458 235 A N 0.945 123.737 122.820 -0.047 0.000 1.858 235 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 235 A C 2.456 180.040 177.584 0.000 0.000 1.190 235 A CA 1.701 53.700 52.037 -0.064 0.000 0.617 235 A CB -1.243 17.666 19.000 -0.152 0.000 0.827 235 A HN 0.379 nan 8.150 nan 0.000 0.443 236 G N -0.933 107.865 108.800 -0.003 0.000 2.442 236 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.219 236 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.219 236 G C 1.629 176.508 174.900 -0.035 0.000 1.141 236 G CA 1.461 46.589 45.100 0.047 0.000 0.763 236 G HN 0.576 nan 8.290 nan 0.000 0.554 237 Q N -0.440 119.342 119.800 -0.030 0.000 2.123 237 Q HA 0.040 4.380 4.340 -0.001 0.000 0.199 237 Q C 2.014 177.958 176.000 -0.094 0.000 0.966 237 Q CA 0.912 56.662 55.803 -0.087 0.000 0.845 237 Q CB -0.505 28.215 28.738 -0.030 0.000 0.907 237 Q HN 0.428 nan 8.270 nan 0.000 0.439 238 F N -0.019 119.840 119.950 -0.153 0.000 2.102 238 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 238 F C 1.569 177.254 175.800 -0.191 0.000 1.105 238 F CA 1.256 59.170 58.000 -0.144 0.000 1.239 238 F CB -0.122 38.807 39.000 -0.118 0.000 0.991 238 F HN 0.101 nan 8.300 nan 0.000 0.474 239 I N 0.774 121.298 120.570 -0.076 0.000 2.202 239 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 239 I C 2.785 178.679 176.117 -0.372 0.000 1.091 239 I CA 1.436 62.632 61.300 -0.172 0.000 1.368 239 I CB -2.103 35.926 38.000 0.049 0.000 1.058 239 I HN 0.252 nan 8.210 nan 0.000 0.410 240 A N 0.457 122.889 122.820 -0.647 0.000 1.917 240 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 240 A C 2.452 179.741 177.584 -0.491 0.000 1.182 240 A CA 2.591 54.012 52.037 -1.027 0.000 0.633 240 A CB -1.118 17.140 19.000 -1.235 0.000 0.819 240 A HN 0.413 nan 8.150 nan 0.000 0.448 241 T N 0.337 114.662 114.554 -0.382 0.000 2.674 241 T HA -0.090 4.260 4.350 -0.001 0.000 0.265 241 T C 1.830 176.365 174.700 -0.275 0.000 1.039 241 T CA 1.518 63.446 62.100 -0.286 0.000 1.150 241 T CB -0.403 68.303 68.868 -0.269 0.000 0.864 241 T HN 0.385 nan 8.240 nan 0.000 0.427 242 L N 0.636 121.642 121.223 -0.361 0.000 2.012 242 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 242 L C 2.770 179.527 176.870 -0.187 0.000 1.073 242 L CA 1.510 56.171 54.840 -0.299 0.000 0.748 242 L CB -0.557 41.243 42.059 -0.431 0.000 0.891 242 L HN 0.335 nan 8.230 nan 0.000 0.431 243 E N -0.035 120.055 120.200 -0.183 0.000 2.077 243 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 243 E C 1.707 178.266 176.600 -0.068 0.000 0.989 243 E CA 0.991 57.330 56.400 -0.102 0.000 0.800 243 E CB -0.057 29.618 29.700 -0.042 0.000 0.746 243 E HN 0.478 nan 8.360 nan 0.000 0.452 244 N N 0.456 119.105 118.700 -0.086 0.000 2.463 244 N HA -0.073 4.666 4.740 -0.001 0.000 0.181 244 N C 1.642 177.126 175.510 -0.044 0.000 1.078 244 N CA 0.495 53.517 53.050 -0.047 0.000 0.902 244 N CB 0.157 38.615 38.487 -0.048 0.000 0.970 244 N HN 0.005 nan 8.380 nan 0.000 0.451 245 R N 1.083 121.547 120.500 -0.061 0.000 2.128 245 R HA 0.182 4.521 4.340 -0.001 0.000 0.211 245 R C 1.793 178.080 176.300 -0.021 0.000 1.067 245 R CA 1.177 57.251 56.100 -0.045 0.000 1.010 245 R CB -0.072 30.190 30.300 -0.064 0.000 0.922 245 R HN 0.167 nan 8.270 nan 0.000 0.457 246 Q N -1.114 118.675 119.800 -0.019 0.000 2.163 246 Q HA 0.203 4.543 4.340 -0.001 0.000 0.198 246 Q C 0.632 176.653 176.000 0.034 0.000 0.954 246 Q CA 0.897 56.707 55.803 0.012 0.000 0.851 246 Q CB 0.413 29.165 28.738 0.022 0.000 0.928 246 Q HN 0.551 nan 8.270 nan 0.000 0.459 247 G N 0.763 109.580 108.800 0.028 0.000 2.136 247 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.242 247 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.242 247 G C -0.169 174.814 174.900 0.138 0.000 0.989 247 G CA 0.090 45.228 45.100 0.064 0.000 0.682 247 G HN 0.160 nan 8.290 nan 0.000 0.522 248 L N -1.199 120.074 121.223 0.084 0.000 2.323 248 L HA 0.767 5.106 4.340 -0.001 0.000 0.265 248 L C 0.295 177.096 176.870 -0.115 0.000 1.012 248 L CA -1.189 53.733 54.840 0.137 0.000 0.820 248 L CB 1.955 44.110 42.059 0.161 0.000 1.334 248 L HN -0.016 nan 8.230 nan 0.000 0.427 249 K N 0.324 120.581 120.400 -0.239 0.000 2.259 249 K HA 0.606 4.925 4.320 -0.001 0.000 0.249 249 K C -1.229 175.346 176.600 -0.042 0.000 0.942 249 K CA -0.745 55.366 56.287 -0.293 0.000 0.816 249 K CB 2.620 34.721 32.500 -0.664 0.000 1.155 249 K HN 0.197 nan 8.250 nan 0.000 0.428 250 V N 2.036 121.956 119.914 0.011 0.000 2.546 250 V HA 0.305 4.425 4.120 -0.001 0.000 0.284 250 V C 0.319 176.428 176.094 0.026 0.000 1.050 250 V CA -0.120 62.246 62.300 0.110 0.000 0.981 250 V CB 0.978 32.881 31.823 0.133 0.000 0.990 250 V HN 1.036 nan 8.190 nan 0.000 0.474 251 A N 3.043 125.899 122.820 0.060 0.000 2.610 251 A HA -0.203 4.116 4.320 -0.001 0.000 0.299 251 A C 0.397 177.946 177.584 -0.058 0.000 1.487 251 A CA 0.682 52.685 52.037 -0.055 0.000 0.743 251 A CB -1.781 17.012 19.000 -0.345 0.000 1.070 251 A HN 1.681 nan 8.150 nan 0.000 0.439 252 C N 0.900 120.197 119.300 -0.004 0.000 2.258 252 C HA 0.706 5.166 4.460 -0.001 0.000 0.321 252 C C -0.431 174.477 174.990 -0.136 0.000 1.168 252 C CA -1.569 57.462 59.018 0.021 0.000 1.531 252 C CB 0.200 27.954 27.740 0.022 0.000 2.095 252 C HN 0.473 nan 8.230 nan 0.000 0.449 253 P HA -0.128 nan 4.420 nan 0.000 0.216 253 P C 1.214 178.171 177.300 -0.572 0.000 1.150 253 P CA 1.649 64.402 63.100 -0.578 0.000 0.837 253 P CB 0.258 31.239 31.700 -1.197 0.000 0.786 254 E N -0.229 119.599 120.200 -0.620 0.000 2.085 254 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 254 E C 2.071 178.586 176.600 -0.142 0.000 0.994 254 E CA 1.357 57.532 56.400 -0.375 0.000 0.801 254 E CB -0.697 28.895 29.700 -0.181 0.000 0.743 254 E HN 0.452 nan 8.360 nan 0.000 0.453 255 E N 0.451 120.593 120.200 -0.097 0.000 2.077 255 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 255 E C 1.992 178.577 176.600 -0.026 0.000 0.989 255 E CA 1.057 57.449 56.400 -0.012 0.000 0.800 255 E CB -0.106 29.614 29.700 0.033 0.000 0.746 255 E HN 0.249 nan 8.360 nan 0.000 0.452 256 I N 1.147 121.667 120.570 -0.084 0.000 2.252 256 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 256 I C 2.593 178.588 176.117 -0.203 0.000 1.102 256 I CA 1.039 62.259 61.300 -0.133 0.000 1.385 256 I CB -0.296 37.638 38.000 -0.111 0.000 1.064 256 I HN 0.208 nan 8.210 nan 0.000 0.414 257 A N 0.117 122.876 122.820 -0.101 0.000 1.908 257 A HA -0.296 4.024 4.320 -0.001 0.000 0.218 257 A C 2.315 179.901 177.584 0.003 0.000 1.181 257 A CA 1.785 53.825 52.037 0.004 0.000 0.627 257 A CB -1.023 18.105 19.000 0.212 0.000 0.818 257 A HN 0.528 nan 8.150 nan 0.000 0.445 258 Y N 0.472 120.713 120.300 -0.098 0.000 2.133 258 Y HA -0.156 4.393 4.550 -0.001 0.000 0.287 258 Y C 2.472 178.289 175.900 -0.139 0.000 1.134 258 Y CA 1.909 59.958 58.100 -0.085 0.000 1.133 258 Y CB -0.482 37.929 38.460 -0.082 0.000 0.987 258 Y HN 0.257 nan 8.280 nan 0.000 0.502 259 R N -0.169 120.166 120.500 -0.275 0.000 2.105 259 R HA -0.163 4.176 4.340 -0.001 0.000 0.239 259 R C 1.857 177.925 176.300 -0.387 0.000 1.135 259 R CA 1.616 57.493 56.100 -0.373 0.000 0.967 259 R CB -0.257 29.893 30.300 -0.250 0.000 0.861 259 R HN 0.486 nan 8.270 nan 0.000 0.442 260 Q N 0.810 120.333 119.800 -0.461 0.000 2.415 260 Q HA 0.011 4.351 4.340 -0.001 0.000 0.206 260 Q C -0.167 175.550 176.000 -0.471 0.000 0.946 260 Q CA 0.256 55.696 55.803 -0.605 0.000 0.951 260 Q CB 0.493 28.480 28.738 -1.253 0.000 1.026 260 Q HN 0.272 nan 8.270 nan 0.000 0.510 261 K N -1.039 119.192 120.400 -0.281 0.000 3.088 261 K HA -0.186 4.133 4.320 -0.001 0.000 0.273 261 K C 0.034 176.728 176.600 0.156 0.000 1.111 261 K CA 0.832 57.076 56.287 -0.072 0.000 0.803 261 K CB -1.671 30.802 32.500 -0.044 0.000 1.226 261 K HN 0.348 nan 8.250 nan 0.000 0.485 262 W N 0.943 122.272 121.300 0.047 0.000 2.658 262 W HA 0.232 4.891 4.660 -0.001 0.000 0.263 262 W C 1.503 178.082 176.519 0.100 0.000 1.274 262 W CA 0.332 57.721 57.345 0.073 0.000 1.343 262 W CB -0.169 29.341 29.460 0.084 0.000 1.106 262 W HN 0.286 nan 8.180 nan 0.000 0.615 263 I N -0.857 119.903 120.570 0.318 0.000 2.934 263 I HA 0.495 4.664 4.170 -0.001 0.000 0.306 263 I C -0.597 175.673 176.117 0.255 0.000 1.110 263 I CA -1.206 60.249 61.300 0.259 0.000 1.019 263 I CB 2.164 40.319 38.000 0.258 0.000 1.227 263 I HN -0.289 nan 8.210 nan 0.000 0.434 264 D N 3.099 123.625 120.400 0.211 0.000 2.384 264 D HA 0.544 5.184 4.640 -0.001 0.000 0.250 264 D C 1.022 177.437 176.300 0.193 0.000 1.029 264 D CA -0.350 53.781 54.000 0.219 0.000 0.990 264 D CB 1.625 42.508 40.800 0.139 0.000 1.175 264 D HN 0.727 nan 8.370 nan 0.000 0.532 265 A N 0.742 123.686 122.820 0.206 0.000 1.915 265 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 265 A C 2.168 179.735 177.584 -0.029 0.000 1.198 265 A CA 3.252 55.301 52.037 0.020 0.000 0.647 265 A CB -1.521 17.516 19.000 0.061 0.000 0.825 265 A HN 0.795 nan 8.150 nan 0.000 0.456 266 A N -1.157 121.678 122.820 0.024 0.000 1.908 266 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 266 A C 2.124 179.718 177.584 0.018 0.000 1.181 266 A CA 1.820 53.867 52.037 0.016 0.000 0.627 266 A CB -0.569 18.451 19.000 0.032 0.000 0.818 266 A HN 0.701 nan 8.150 nan 0.000 0.445 267 Q N -1.258 118.568 119.800 0.043 0.000 2.119 267 Q HA -0.090 4.250 4.340 -0.001 0.000 0.201 267 Q C 2.073 178.101 176.000 0.047 0.000 0.972 267 Q CA 1.230 57.073 55.803 0.066 0.000 0.847 267 Q CB -0.292 28.512 28.738 0.110 0.000 0.903 267 Q HN 0.568 nan 8.270 nan 0.000 0.433 268 L N 1.315 122.525 121.223 -0.020 0.000 2.017 268 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 268 L C 2.064 178.887 176.870 -0.078 0.000 1.073 268 L CA 1.911 56.690 54.840 -0.102 0.000 0.745 268 L CB -0.540 41.294 42.059 -0.375 0.000 0.894 268 L HN 0.184 nan 8.230 nan 0.000 0.432 269 E N -0.389 119.761 120.200 -0.085 0.000 2.033 269 E HA -0.336 4.013 4.350 -0.001 0.000 0.199 269 E C 2.286 178.885 176.600 -0.002 0.000 1.011 269 E CA 1.875 58.244 56.400 -0.051 0.000 0.815 269 E CB -0.199 29.477 29.700 -0.041 0.000 0.755 269 E HN 0.450 nan 8.360 nan 0.000 0.451 270 K N 0.273 120.683 120.400 0.017 0.000 2.160 270 K HA -0.169 4.151 4.320 -0.001 0.000 0.206 270 K C 2.090 178.730 176.600 0.066 0.000 1.047 270 K CA 1.101 57.412 56.287 0.039 0.000 0.930 270 K CB -0.086 32.441 32.500 0.044 0.000 0.720 270 K HN 0.181 nan 8.250 nan 0.000 0.450 271 L N -0.218 121.059 121.223 0.089 0.000 2.291 271 L HA -0.084 4.256 4.340 -0.001 0.000 0.214 271 L C 2.388 179.340 176.870 0.136 0.000 1.120 271 L CA 0.799 55.727 54.840 0.146 0.000 0.799 271 L CB -0.299 41.886 42.059 0.209 0.000 0.925 271 L HN 0.254 nan 8.230 nan 0.000 0.446 272 A N -0.099 122.772 122.820 0.085 0.000 1.975 272 A HA 0.034 4.354 4.320 -0.001 0.000 0.215 272 A C 2.559 180.187 177.584 0.073 0.000 1.170 272 A CA 1.092 53.177 52.037 0.080 0.000 0.656 272 A CB -0.416 18.599 19.000 0.026 0.000 0.821 272 A HN 0.324 nan 8.150 nan 0.000 0.449 273 A N 1.031 123.884 122.820 0.054 0.000 1.869 273 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 273 A C 0.238 177.853 177.584 0.051 0.000 1.203 273 A CA 2.162 54.225 52.037 0.043 0.000 0.638 273 A CB -1.917 17.104 19.000 0.035 0.000 0.831 273 A HN 0.461 nan 8.150 nan 0.000 0.450 274 P HA -0.059 nan 4.420 nan 0.000 0.222 274 P C 0.766 178.102 177.300 0.061 0.000 1.147 274 P CA 0.906 64.038 63.100 0.054 0.000 0.790 274 P CB -0.096 31.640 31.700 0.060 0.000 0.780 275 L N -2.076 119.199 121.223 0.085 0.000 2.769 275 L HA 0.331 4.671 4.340 -0.001 0.000 0.240 275 L C 2.113 179.039 176.870 0.092 0.000 1.163 275 L CA -0.041 54.859 54.840 0.100 0.000 0.962 275 L CB -0.563 41.597 42.059 0.167 0.000 1.258 275 L HN -0.144 nan 8.230 nan 0.000 0.513 276 A N 0.355 123.216 122.820 0.067 0.000 1.940 276 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 276 A C 2.051 179.663 177.584 0.047 0.000 1.176 276 A CA 1.403 53.472 52.037 0.053 0.000 0.631 276 A CB -0.180 18.841 19.000 0.036 0.000 0.814 276 A HN 0.176 nan 8.150 nan 0.000 0.446 277 K N 0.604 121.029 120.400 0.041 0.000 2.574 277 K HA -0.054 4.265 4.320 -0.001 0.000 0.193 277 K C 0.012 176.634 176.600 0.036 0.000 1.035 277 K CA 0.797 57.103 56.287 0.032 0.000 0.982 277 K CB -0.872 31.642 32.500 0.023 0.000 0.795 277 K HN 0.912 nan 8.250 nan 0.000 0.491 278 N N -3.380 115.352 118.700 0.054 0.000 2.697 278 N HA 0.269 5.009 4.740 -0.001 0.000 0.272 278 N C 1.115 176.674 175.510 0.082 0.000 1.381 278 N CA -0.304 52.781 53.050 0.059 0.000 0.797 278 N CB 0.281 38.802 38.487 0.056 0.000 1.523 278 N HN -0.187 nan 8.380 nan 0.000 0.518 279 G N -0.478 108.367 108.800 0.074 0.000 2.476 279 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.218 279 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.218 279 G C 0.937 175.908 174.900 0.119 0.000 1.164 279 G CA 1.070 46.217 45.100 0.077 0.000 0.768 279 G HN 0.603 nan 8.290 nan 0.000 0.560 280 Y N 1.623 121.939 120.300 0.027 0.000 2.145 280 Y HA -0.023 4.527 4.550 -0.001 0.000 0.286 280 Y C 2.922 178.889 175.900 0.110 0.000 1.145 280 Y CA 1.783 59.916 58.100 0.055 0.000 1.148 280 Y CB -0.448 38.032 38.460 0.033 0.000 0.981 280 Y HN 0.157 nan 8.280 nan 0.000 0.507 281 G N -0.838 108.126 108.800 0.274 0.000 2.422 281 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.218 281 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.218 281 G C 1.418 176.374 174.900 0.093 0.000 1.146 281 G CA 0.957 46.164 45.100 0.178 0.000 0.769 281 G HN 0.445 nan 8.290 nan 0.000 0.547 282 Q N -1.107 118.746 119.800 0.089 0.000 2.084 282 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 282 Q C 2.178 178.207 176.000 0.048 0.000 0.978 282 Q CA 1.331 57.167 55.803 0.056 0.000 0.844 282 Q CB -0.327 28.445 28.738 0.057 0.000 0.898 282 Q HN 0.621 nan 8.270 nan 0.000 0.426 283 Y N 1.209 121.461 120.300 -0.081 0.000 2.097 283 Y HA -0.272 4.278 4.550 -0.001 0.000 0.282 283 Y C 1.738 177.554 175.900 -0.139 0.000 1.152 283 Y CA 1.586 59.611 58.100 -0.126 0.000 1.136 283 Y CB -0.314 38.021 38.460 -0.208 0.000 0.975 283 Y HN 0.023 nan 8.280 nan 0.000 0.498 284 L N 0.230 121.384 121.223 -0.114 0.000 2.021 284 L HA -0.329 4.011 4.340 -0.001 0.000 0.215 284 L C 2.483 179.222 176.870 -0.219 0.000 1.074 284 L CA 2.053 56.771 54.840 -0.202 0.000 0.760 284 L CB -0.797 41.220 42.059 -0.070 0.000 0.889 284 L HN 0.249 nan 8.230 nan 0.000 0.433 285 K N 0.011 120.334 120.400 -0.129 0.000 2.063 285 K HA -0.239 4.080 4.320 -0.001 0.000 0.208 285 K C 2.199 178.708 176.600 -0.150 0.000 1.048 285 K CA 1.558 57.774 56.287 -0.118 0.000 0.928 285 K CB -0.318 32.146 32.500 -0.060 0.000 0.713 285 K HN 0.259 nan 8.250 nan 0.000 0.442 286 R N 1.542 121.943 120.500 -0.165 0.000 2.096 286 R HA -0.065 4.275 4.340 -0.001 0.000 0.235 286 R C 2.237 178.408 176.300 -0.215 0.000 1.127 286 R CA 0.858 56.860 56.100 -0.164 0.000 0.968 286 R CB -0.227 29.988 30.300 -0.142 0.000 0.861 286 R HN 0.124 nan 8.270 nan 0.000 0.440 287 L N 0.789 121.819 121.223 -0.322 0.000 2.261 287 L HA -0.179 4.160 4.340 -0.001 0.000 0.216 287 L C 2.054 178.828 176.870 -0.159 0.000 1.114 287 L CA 0.946 55.619 54.840 -0.278 0.000 0.777 287 L CB -0.330 41.524 42.059 -0.341 0.000 0.910 287 L HN 0.333 nan 8.230 nan 0.000 0.440 288 L N -0.588 120.518 121.223 -0.196 0.000 2.275 288 L HA -0.106 4.234 4.340 -0.001 0.000 0.215 288 L C 1.669 178.508 176.870 -0.052 0.000 1.119 288 L CA 1.392 56.147 54.840 -0.142 0.000 0.790 288 L CB -0.473 41.491 42.059 -0.159 0.000 0.919 288 L HN 0.380 nan 8.230 nan 0.000 0.443 289 T N -4.408 110.106 114.554 -0.067 0.000 3.393 289 T HA 0.246 4.595 4.350 -0.001 0.000 0.298 289 T C -0.078 174.588 174.700 -0.057 0.000 1.004 289 T CA -0.512 61.559 62.100 -0.048 0.000 0.956 289 T CB 0.140 68.980 68.868 -0.046 0.000 1.182 289 T HN 0.230 nan 8.240 nan 0.000 0.497 290 E N 0.924 121.079 120.200 -0.075 0.000 2.290 290 E HA 0.401 4.751 4.350 -0.001 0.000 0.274 290 E C -1.355 175.166 176.600 -0.131 0.000 0.889 290 E CA -0.527 55.816 56.400 -0.096 0.000 0.760 290 E CB 1.833 31.472 29.700 -0.102 0.000 1.206 290 E HN 0.057 nan 8.360 nan 0.000 0.419 291 T N 3.074 117.521 114.554 -0.178 0.000 2.761 291 T HA 0.287 4.636 4.350 -0.001 0.000 0.296 291 T C -0.606 173.831 174.700 -0.438 0.000 0.934 291 T CA -0.230 61.688 62.100 -0.303 0.000 1.091 291 T CB 0.704 69.369 68.868 -0.338 0.000 0.896 291 T HN 0.239 nan 8.240 nan 0.000 0.515 292 V N 5.589 125.266 119.914 -0.396 0.000 2.378 292 V HA 0.382 4.501 4.120 -0.001 0.000 0.288 292 V C -0.596 175.298 176.094 -0.332 0.000 1.016 292 V CA -1.026 61.080 62.300 -0.324 0.000 0.840 292 V CB 0.550 32.286 31.823 -0.145 0.000 0.994 292 V HN 0.804 nan 8.190 nan 0.000 0.431 293 Y N 0.000 120.293 120.300 -0.011 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 293 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 293 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758