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 3hyc_1_H DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.889 176.870 0.032 0.000 1.165 8 L CA 0.000 54.853 54.840 0.022 0.000 0.813 8 L CB 0.000 42.074 42.059 0.025 0.000 0.961 9 A N 1.623 124.462 122.820 0.031 0.000 2.362 9 A HA 0.593 4.913 4.320 0.000 0.000 0.276 9 A C 0.503 178.114 177.584 0.046 0.000 1.153 9 A CA 0.568 52.628 52.037 0.039 0.000 0.813 9 A CB 0.342 19.359 19.000 0.029 0.000 1.081 9 A HN 0.266 nan 8.150 nan 0.000 0.507 10 T N -1.519 113.076 114.554 0.069 0.000 2.841 10 T HA 0.338 4.688 4.350 0.000 0.000 0.276 10 T C 1.105 175.845 174.700 0.068 0.000 1.003 10 T CA 0.083 62.238 62.100 0.091 0.000 0.995 10 T CB 0.663 69.627 68.868 0.160 0.000 1.260 10 T HN 1.270 nan 8.240 nan 0.000 0.581 11 C N -0.955 118.367 119.300 0.037 0.000 2.594 11 C HA 0.383 4.843 4.460 0.000 0.000 0.265 11 C C 1.738 176.611 174.990 -0.196 0.000 1.351 11 C CA -0.466 58.487 59.018 -0.107 0.000 1.744 11 C CB -2.202 25.417 27.740 -0.202 0.000 1.890 11 C HN 0.790 nan 8.230 nan 0.000 0.551 12 Y N 2.171 122.503 120.300 0.053 0.000 2.462 12 Y HA 0.469 5.019 4.550 0.000 0.000 0.261 12 Y C 1.613 177.553 175.900 0.067 0.000 1.146 12 Y CA 0.925 59.064 58.100 0.066 0.000 1.283 12 Y CB -0.067 38.452 38.460 0.098 0.000 1.090 12 Y HN 0.625 nan 8.280 nan 0.000 0.526 13 G N -0.203 108.710 108.800 0.188 0.000 2.381 13 G HA2 -0.027 3.933 3.960 0.000 0.000 0.672 13 G HA3 -0.027 3.933 3.960 0.000 0.000 0.672 13 G C -3.217 171.765 174.900 0.137 0.000 1.324 13 G CA -1.600 43.581 45.100 0.135 0.000 0.975 13 G HN -0.225 nan 8.290 nan 0.000 0.593 14 P HA 0.427 nan 4.420 nan 0.000 0.268 14 P C 0.382 177.753 177.300 0.120 0.000 1.204 14 P CA -0.132 63.023 63.100 0.090 0.000 0.768 14 P CB 1.219 32.959 31.700 0.067 0.000 0.842 15 V N 0.376 120.349 119.914 0.099 0.000 2.881 15 V HA 0.705 4.825 4.120 0.000 0.000 0.316 15 V C 0.158 176.294 176.094 0.070 0.000 1.070 15 V CA -1.032 61.333 62.300 0.109 0.000 0.976 15 V CB 1.584 33.418 31.823 0.020 0.000 1.038 15 V HN 0.592 nan 8.190 nan 0.000 0.446 16 S N 2.591 118.340 115.700 0.082 0.000 2.572 16 S HA 0.481 4.951 4.470 0.000 0.000 0.279 16 S C 1.409 176.030 174.600 0.035 0.000 1.341 16 S CA 0.101 58.336 58.200 0.059 0.000 1.043 16 S CB 1.126 64.367 63.200 0.069 0.000 0.887 16 S HN 1.970 nan 8.310 nan 0.000 0.516 17 A N 1.845 124.682 122.820 0.029 0.000 1.948 17 A HA -0.149 4.171 4.320 0.000 0.000 0.220 17 A C 1.838 179.432 177.584 0.017 0.000 1.177 17 A CA 2.101 54.150 52.037 0.019 0.000 0.636 17 A CB -1.277 17.734 19.000 0.019 0.000 0.815 17 A HN 0.987 nan 8.150 nan 0.000 0.449 18 D N -0.571 119.844 120.400 0.024 0.000 2.097 18 D HA -0.109 4.531 4.640 0.000 0.000 0.195 18 D C 1.824 178.137 176.300 0.021 0.000 0.989 18 D CA 1.486 55.501 54.000 0.025 0.000 0.827 18 D CB -0.158 40.663 40.800 0.035 0.000 0.966 18 D HN 0.139 nan 8.370 nan 0.000 0.456 19 V N 0.360 120.288 119.914 0.023 0.000 2.407 19 V HA -0.240 3.881 4.120 0.000 0.000 0.248 19 V C 2.438 178.507 176.094 -0.042 0.000 1.055 19 V CA 1.744 64.042 62.300 -0.002 0.000 1.049 19 V CB -0.486 31.337 31.823 0.000 0.000 0.662 19 V HN 0.274 nan 8.190 nan 0.000 0.455 20 M N 0.386 119.966 119.600 -0.033 0.000 2.175 20 M HA 0.004 4.484 4.480 0.000 0.000 0.264 20 M C 2.025 178.313 176.300 -0.019 0.000 1.063 20 M CA 1.975 57.253 55.300 -0.036 0.000 1.119 20 M CB -0.602 31.986 32.600 -0.021 0.000 1.377 20 M HN 0.258 nan 8.290 nan 0.000 0.415 21 A N -0.365 122.452 122.820 -0.006 0.000 1.930 21 A HA -0.167 4.153 4.320 0.000 0.000 0.217 21 A C 2.152 179.736 177.584 0.000 0.000 1.175 21 A CA 1.772 53.809 52.037 -0.000 0.000 0.627 21 A CB -0.565 18.438 19.000 0.006 0.000 0.815 21 A HN 0.540 nan 8.150 nan 0.000 0.443 22 K N -0.253 120.148 120.400 0.002 0.000 2.057 22 K HA -0.054 4.266 4.320 0.000 0.000 0.207 22 K C 2.206 178.805 176.600 -0.002 0.000 1.049 22 K CA 1.203 57.494 56.287 0.006 0.000 0.931 22 K CB -0.302 32.208 32.500 0.015 0.000 0.714 22 K HN 0.428 nan 8.250 nan 0.000 0.440 23 A N 1.267 124.074 122.820 -0.021 0.000 2.015 23 A HA -0.166 4.154 4.320 0.000 0.000 0.219 23 A C 2.033 179.607 177.584 -0.017 0.000 1.163 23 A CA 1.173 53.192 52.037 -0.030 0.000 0.646 23 A CB -0.259 18.701 19.000 -0.066 0.000 0.806 23 A HN 0.234 nan 8.150 nan 0.000 0.448 24 E N 0.647 120.840 120.200 -0.012 0.000 2.150 24 E HA -0.158 4.192 4.350 0.000 0.000 0.193 24 E C 0.995 177.594 176.600 -0.001 0.000 0.985 24 E CA 1.240 57.636 56.400 -0.006 0.000 0.814 24 E CB -0.235 29.463 29.700 -0.004 0.000 0.752 24 E HN 0.761 nan 8.360 nan 0.000 0.466 25 N N -0.154 118.547 118.700 0.002 0.000 2.336 25 N HA 0.043 4.783 4.740 0.000 0.000 0.189 25 N C -0.211 175.304 175.510 0.008 0.000 1.113 25 N CA -0.345 52.708 53.050 0.005 0.000 0.858 25 N CB 0.464 38.956 38.487 0.007 0.000 0.970 25 N HN 0.036 nan 8.380 nan 0.000 0.471 26 I N 1.475 122.050 120.570 0.008 0.000 2.517 26 I HA 0.002 4.172 4.170 0.000 0.000 0.285 26 I C 1.177 177.300 176.117 0.010 0.000 1.106 26 I CA 0.636 61.944 61.300 0.013 0.000 1.402 26 I CB 0.761 38.769 38.000 0.013 0.000 1.399 26 I HN 0.180 nan 8.210 nan 0.000 0.535 27 R N 4.484 124.991 120.500 0.012 0.000 2.373 27 R HA 0.290 4.630 4.340 0.000 0.000 0.221 27 R C -0.421 175.882 176.300 0.006 0.000 0.893 27 R CA -0.207 55.896 56.100 0.005 0.000 1.049 27 R CB 0.701 31.002 30.300 0.000 0.000 1.119 27 R HN 0.405 nan 8.270 nan 0.000 0.535 28 L N 0.907 122.139 121.223 0.016 0.000 2.436 28 L HA 0.496 4.836 4.340 0.000 0.000 0.268 28 L C -1.718 175.173 176.870 0.035 0.000 0.974 28 L CA -1.042 53.809 54.840 0.019 0.000 0.826 28 L CB 2.041 44.109 42.059 0.015 0.000 1.291 28 L HN -0.133 nan 8.230 nan 0.000 0.406 29 L N 5.930 127.168 121.223 0.025 0.000 2.298 29 L HA 0.655 4.995 4.340 0.000 0.000 0.284 29 L C -1.138 175.730 176.870 -0.003 0.000 1.013 29 L CA -0.026 54.823 54.840 0.014 0.000 0.824 29 L CB 1.120 43.181 42.059 0.003 0.000 1.221 29 L HN 0.567 nan 8.230 nan 0.000 0.418 30 I N 6.106 126.654 120.570 -0.036 0.000 2.377 30 I HA 0.400 4.570 4.170 0.000 0.000 0.293 30 I C -0.711 175.178 176.117 -0.380 0.000 0.987 30 I CA -0.567 60.658 61.300 -0.125 0.000 1.185 30 I CB 1.430 39.413 38.000 -0.028 0.000 1.341 30 I HN 0.479 nan 8.210 nan 0.000 0.455 31 L N 4.705 125.751 121.223 -0.296 0.000 2.362 31 L HA 0.470 4.810 4.340 0.000 0.000 0.271 31 L C -0.505 176.215 176.870 -0.251 0.000 1.002 31 L CA -0.766 53.895 54.840 -0.299 0.000 0.818 31 L CB 2.078 44.075 42.059 -0.103 0.000 1.298 31 L HN 0.508 nan 8.230 nan 0.000 0.420 32 D N 0.705 120.975 120.400 -0.216 0.000 2.312 32 D HA 0.332 4.973 4.640 0.000 0.000 0.248 32 D C 0.276 176.602 176.300 0.043 0.000 1.086 32 D CA -0.356 53.636 54.000 -0.013 0.000 0.948 32 D CB 1.937 42.788 40.800 0.086 0.000 1.162 32 D HN 0.171 nan 8.370 nan 0.000 0.446 33 V N 0.782 120.749 119.914 0.088 0.000 2.502 33 V HA 0.051 4.171 4.120 0.000 0.000 0.234 33 V C 0.267 176.411 176.094 0.084 0.000 1.072 33 V CA 0.583 62.960 62.300 0.128 0.000 1.094 33 V CB -0.330 31.598 31.823 0.174 0.000 0.761 33 V HN 0.600 nan 8.190 nan 0.000 0.489 34 D N 1.133 121.571 120.400 0.062 0.000 2.346 34 D HA 0.371 5.011 4.640 0.000 0.000 0.260 34 D C 1.056 177.377 176.300 0.035 0.000 1.252 34 D CA 1.333 55.350 54.000 0.029 0.000 0.895 34 D CB 0.849 41.664 40.800 0.026 0.000 1.097 34 D HN 0.592 nan 8.370 nan 0.000 0.489 35 G N 1.247 110.060 108.800 0.022 0.000 2.194 35 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 35 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 35 G C 0.787 175.712 174.900 0.041 0.000 0.987 35 G CA 0.191 45.309 45.100 0.029 0.000 0.635 35 G HN 0.475 nan 8.290 nan 0.000 0.520 36 V N -0.208 119.735 119.914 0.048 0.000 3.054 36 V HA 0.351 4.471 4.120 0.000 0.000 0.227 36 V C 2.278 178.410 176.094 0.064 0.000 1.252 36 V CA 1.234 63.566 62.300 0.054 0.000 1.279 36 V CB -0.046 31.808 31.823 0.052 0.000 1.118 36 V HN 0.181 nan 8.190 nan 0.000 0.504 37 L N 1.142 122.420 121.223 0.091 0.000 2.492 37 L HA 0.184 4.525 4.340 0.000 0.000 0.223 37 L C 1.042 177.975 176.870 0.105 0.000 1.132 37 L CA 0.722 55.655 54.840 0.156 0.000 0.850 37 L CB 0.093 42.323 42.059 0.285 0.000 0.966 37 L HN 0.509 nan 8.230 nan 0.000 0.454 38 S N -2.506 113.202 115.700 0.015 0.000 2.740 38 S HA 0.245 4.715 4.470 0.000 0.000 0.300 38 S C 0.167 174.760 174.600 -0.012 0.000 1.147 38 S CA -0.441 57.727 58.200 -0.054 0.000 0.871 38 S CB 1.456 64.566 63.200 -0.151 0.000 1.173 38 S HN 0.164 nan 8.310 nan 0.000 0.510 39 D N -0.997 119.396 120.400 -0.013 0.000 2.340 39 D HA 0.243 4.883 4.640 0.000 0.000 0.220 39 D C 1.355 177.646 176.300 -0.015 0.000 1.039 39 D CA 0.689 54.688 54.000 -0.003 0.000 0.866 39 D CB -0.497 40.306 40.800 0.006 0.000 0.913 39 D HN 1.373 nan 8.370 nan 0.000 0.523 40 G N -0.077 108.708 108.800 -0.025 0.000 2.176 40 G HA2 -0.222 3.739 3.960 0.000 0.000 0.232 40 G HA3 -0.222 3.739 3.960 0.000 0.000 0.232 40 G C 0.033 174.897 174.900 -0.060 0.000 0.986 40 G CA 0.052 45.134 45.100 -0.029 0.000 0.643 40 G HN 0.372 nan 8.290 nan 0.000 0.522 41 L N 1.548 122.716 121.223 -0.091 0.000 2.371 41 L HA 0.551 4.892 4.340 0.000 0.000 0.272 41 L C 0.336 177.098 176.870 -0.180 0.000 1.124 41 L CA -0.759 53.967 54.840 -0.190 0.000 0.816 41 L CB 0.965 42.830 42.059 -0.322 0.000 1.129 41 L HN -0.019 nan 8.230 nan 0.000 0.448 42 I N 2.945 123.386 120.570 -0.216 0.000 2.382 42 I HA 0.227 4.397 4.170 0.000 0.000 0.286 42 I C -0.593 175.418 176.117 -0.176 0.000 1.002 42 I CA -0.560 60.671 61.300 -0.115 0.000 1.135 42 I CB 1.114 39.083 38.000 -0.051 0.000 1.288 42 I HN 0.368 nan 8.210 nan 0.000 0.448 43 Y N 6.498 126.780 120.300 -0.029 0.000 2.404 43 Y HA 0.467 5.017 4.550 0.000 0.000 0.344 43 Y C 0.505 176.398 175.900 -0.011 0.000 0.995 43 Y CA -0.102 57.986 58.100 -0.019 0.000 1.201 43 Y CB 0.904 39.351 38.460 -0.022 0.000 1.151 43 Y HN 0.409 nan 8.280 nan 0.000 0.517 44 M N 2.618 122.277 119.600 0.098 0.000 2.465 44 M HA 0.672 5.152 4.480 0.000 0.000 0.316 44 M C 0.253 176.588 176.300 0.060 0.000 1.121 44 M CA -0.607 54.731 55.300 0.064 0.000 0.934 44 M CB 2.444 35.060 32.600 0.028 0.000 1.692 44 M HN 0.794 nan 8.290 nan 0.000 0.444 45 G N 0.303 109.132 108.800 0.049 0.000 2.714 45 G HA2 0.341 4.301 3.960 0.000 0.000 0.292 45 G HA3 0.341 4.301 3.960 0.000 0.000 0.292 45 G C -0.010 174.906 174.900 0.027 0.000 1.308 45 G CA -0.581 44.542 45.100 0.039 0.000 0.964 45 G HN 0.699 nan 8.290 nan 0.000 0.484 46 N N -0.467 118.246 118.700 0.023 0.000 2.520 46 N HA -0.063 4.677 4.740 0.000 0.000 0.185 46 N C 1.078 176.597 175.510 0.016 0.000 1.068 46 N CA 0.677 53.738 53.050 0.017 0.000 0.911 46 N CB 0.135 38.632 38.487 0.015 0.000 0.961 46 N HN 0.582 nan 8.380 nan 0.000 0.446 47 N N -1.109 117.602 118.700 0.018 0.000 2.177 47 N HA 0.184 4.924 4.740 0.000 0.000 0.218 47 N C 0.474 175.995 175.510 0.017 0.000 1.182 47 N CA 0.242 53.301 53.050 0.016 0.000 0.882 47 N CB 1.197 39.693 38.487 0.014 0.000 1.052 47 N HN 0.082 nan 8.380 nan 0.000 0.519 48 G N 1.437 110.249 108.800 0.020 0.000 2.141 48 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 48 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 48 G C -0.424 174.492 174.900 0.027 0.000 0.982 48 G CA -0.307 44.807 45.100 0.023 0.000 0.662 48 G HN 0.323 nan 8.290 nan 0.000 0.527 49 E N 0.669 120.886 120.200 0.028 0.000 2.376 49 E HA 0.502 4.852 4.350 0.000 0.000 0.266 49 E C 0.301 176.928 176.600 0.045 0.000 1.009 49 E CA 0.224 56.643 56.400 0.032 0.000 0.902 49 E CB 1.044 30.761 29.700 0.029 0.000 0.972 49 E HN 0.479 nan 8.360 nan 0.000 0.439 50 E N 3.186 123.415 120.200 0.048 0.000 2.248 50 E HA 0.438 4.789 4.350 0.000 0.000 0.267 50 E C -1.337 175.303 176.600 0.067 0.000 0.877 50 E CA -0.612 55.828 56.400 0.066 0.000 0.759 50 E CB 0.990 30.725 29.700 0.057 0.000 1.182 50 E HN 0.392 nan 8.360 nan 0.000 0.418 51 L N 3.069 124.352 121.223 0.100 0.000 2.354 51 L HA 0.628 4.968 4.340 0.000 0.000 0.264 51 L C -0.522 176.410 176.870 0.104 0.000 1.008 51 L CA -0.785 54.087 54.840 0.053 0.000 0.819 51 L CB 2.216 44.227 42.059 -0.080 0.000 1.339 51 L HN 0.400 nan 8.230 nan 0.000 0.420 52 K N 1.066 121.464 120.400 -0.005 0.000 2.501 52 K HA 0.748 5.068 4.320 0.000 0.000 0.252 52 K C -1.529 174.904 176.600 -0.278 0.000 0.934 52 K CA -0.622 55.593 56.287 -0.119 0.000 0.797 52 K CB 2.351 34.694 32.500 -0.262 0.000 1.270 52 K HN 0.648 nan 8.250 nan 0.000 0.431 53 A N 3.896 126.555 122.820 -0.268 0.000 2.276 53 A HA 0.654 4.975 4.320 0.000 0.000 0.316 53 A C -1.097 176.268 177.584 -0.364 0.000 1.229 53 A CA -0.435 51.473 52.037 -0.215 0.000 0.851 53 A CB -0.030 18.931 19.000 -0.066 0.000 1.165 53 A HN 0.536 nan 8.150 nan 0.000 0.513 54 F N 0.747 120.718 119.950 0.035 0.000 2.497 54 F HA 0.429 4.956 4.527 0.000 0.000 0.331 54 F C 0.639 176.459 175.800 0.034 0.000 1.060 54 F CA -0.620 57.402 58.000 0.036 0.000 0.989 54 F CB 1.741 40.759 39.000 0.030 0.000 1.245 54 F HN 0.655 nan 8.300 nan 0.000 0.486 55 N N -0.029 118.816 118.700 0.241 0.000 2.425 55 N HA 0.321 5.061 4.740 0.000 0.000 0.268 55 N C 0.672 176.264 175.510 0.136 0.000 0.991 55 N CA -0.517 52.621 53.050 0.147 0.000 0.931 55 N CB 1.578 40.136 38.487 0.118 0.000 1.130 55 N HN 0.543 nan 8.380 nan 0.000 0.493 56 V N 2.582 122.560 119.914 0.106 0.000 2.427 56 V HA -0.095 4.025 4.120 0.000 0.000 0.248 56 V C 1.891 178.047 176.094 0.104 0.000 1.051 56 V CA 1.265 63.620 62.300 0.093 0.000 1.048 56 V CB -0.479 31.385 31.823 0.069 0.000 0.666 56 V HN 0.653 nan 8.190 nan 0.000 0.456 57 R N 0.157 120.711 120.500 0.091 0.000 2.148 57 R HA -0.095 4.246 4.340 0.000 0.000 0.227 57 R C 2.039 178.429 176.300 0.150 0.000 1.103 57 R CA 1.492 57.652 56.100 0.100 0.000 0.983 57 R CB -0.479 29.859 30.300 0.062 0.000 0.874 57 R HN 0.575 nan 8.270 nan 0.000 0.451 58 D N -0.052 120.426 120.400 0.130 0.000 2.097 58 D HA -0.095 4.545 4.640 0.000 0.000 0.195 58 D C 1.896 178.265 176.300 0.114 0.000 0.989 58 D CA 1.493 55.567 54.000 0.123 0.000 0.827 58 D CB -0.504 40.367 40.800 0.119 0.000 0.966 58 D HN 0.306 nan 8.370 nan 0.000 0.456 59 G N -0.110 108.753 108.800 0.106 0.000 2.476 59 G HA2 -0.349 3.611 3.960 0.000 0.000 0.218 59 G HA3 -0.349 3.611 3.960 0.000 0.000 0.218 59 G C 1.645 176.602 174.900 0.095 0.000 1.164 59 G CA 1.047 46.191 45.100 0.073 0.000 0.768 59 G HN 0.333 nan 8.290 nan 0.000 0.560 60 Y N 1.982 122.295 120.300 0.021 0.000 2.165 60 Y HA -0.067 4.483 4.550 0.000 0.000 0.286 60 Y C 2.773 178.688 175.900 0.024 0.000 1.155 60 Y CA 1.730 59.843 58.100 0.021 0.000 1.164 60 Y CB -0.474 38.002 38.460 0.027 0.000 0.978 60 Y HN 0.135 nan 8.280 nan 0.000 0.513 61 G N 0.258 109.172 108.800 0.190 0.000 2.421 61 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 61 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 61 G C 1.708 176.609 174.900 0.001 0.000 1.171 61 G CA 1.298 46.458 45.100 0.100 0.000 0.775 61 G HN 0.485 nan 8.290 nan 0.000 0.543 62 I N 0.147 120.722 120.570 0.008 0.000 2.163 62 I HA -0.164 4.006 4.170 0.000 0.000 0.243 62 I C 2.993 179.078 176.117 -0.054 0.000 1.085 62 I CA 0.855 62.145 61.300 -0.017 0.000 1.347 62 I CB -0.134 37.860 38.000 -0.011 0.000 1.044 62 I HN -0.017 nan 8.210 nan 0.000 0.408 63 R N 0.197 120.646 120.500 -0.084 0.000 2.103 63 R HA -0.180 4.161 4.340 0.000 0.000 0.242 63 R C 2.345 178.547 176.300 -0.164 0.000 1.142 63 R CA 1.504 57.529 56.100 -0.125 0.000 0.960 63 R CB -1.520 28.688 30.300 -0.154 0.000 0.858 63 R HN 0.436 nan 8.270 nan 0.000 0.439 64 C N -0.105 119.060 119.300 -0.226 0.000 2.453 64 C HA -0.010 4.450 4.460 0.000 0.000 0.277 64 C C 2.877 177.809 174.990 -0.096 0.000 1.262 64 C CA 0.657 59.555 59.018 -0.201 0.000 1.718 64 C CB -1.092 26.512 27.740 -0.228 0.000 2.031 64 C HN 0.564 nan 8.230 nan 0.000 0.480 65 A N 0.336 123.118 122.820 -0.063 0.000 1.883 65 A HA -0.143 4.177 4.320 0.000 0.000 0.217 65 A C 2.097 179.664 177.584 -0.029 0.000 1.186 65 A CA 1.594 53.612 52.037 -0.032 0.000 0.624 65 A CB -0.683 18.308 19.000 -0.015 0.000 0.822 65 A HN 0.615 nan 8.150 nan 0.000 0.444 66 L N -0.153 121.049 121.223 -0.036 0.000 2.083 66 L HA -0.149 4.191 4.340 0.000 0.000 0.209 66 L C 2.762 179.613 176.870 -0.030 0.000 1.083 66 L CA 1.771 56.596 54.840 -0.026 0.000 0.752 66 L CB -0.654 41.386 42.059 -0.031 0.000 0.899 66 L HN 0.656 nan 8.230 nan 0.000 0.433 67 T N -5.638 108.888 114.554 -0.048 0.000 3.148 67 T HA 0.037 4.388 4.350 0.000 0.000 0.253 67 T C 1.068 175.747 174.700 -0.035 0.000 1.134 67 T CA 0.265 62.338 62.100 -0.044 0.000 1.051 67 T CB 0.075 68.906 68.868 -0.062 0.000 0.959 67 T HN 0.069 nan 8.240 nan 0.000 0.525 68 S N 1.909 117.590 115.700 -0.031 0.000 2.525 68 S HA 0.309 4.779 4.470 0.000 0.000 0.242 68 S C -0.067 174.525 174.600 -0.013 0.000 1.164 68 S CA -0.520 57.667 58.200 -0.021 0.000 1.154 68 S CB -0.297 62.889 63.200 -0.023 0.000 0.875 68 S HN 0.575 nan 8.310 nan 0.000 0.482 69 D N 1.555 121.949 120.400 -0.010 0.000 2.737 69 D HA -0.198 4.442 4.640 0.000 0.000 0.233 69 D C -0.646 175.652 176.300 -0.002 0.000 1.155 69 D CA 0.818 54.816 54.000 -0.004 0.000 0.667 69 D CB -1.166 39.632 40.800 -0.004 0.000 1.060 69 D HN 0.547 nan 8.370 nan 0.000 0.427 70 I N 0.809 121.378 120.570 -0.002 0.000 2.448 70 I HA 0.179 4.349 4.170 0.000 0.000 0.281 70 I C 0.542 176.664 176.117 0.007 0.000 1.027 70 I CA -0.976 60.325 61.300 0.002 0.000 1.111 70 I CB 1.401 39.401 38.000 -0.000 0.000 1.236 70 I HN -0.092 nan 8.210 nan 0.000 0.452 71 E N 4.559 124.767 120.200 0.013 0.000 2.415 71 E HA 0.242 4.593 4.350 0.000 0.000 0.262 71 E C -0.730 175.890 176.600 0.033 0.000 1.038 71 E CA 0.083 56.501 56.400 0.030 0.000 0.921 71 E CB 1.895 31.607 29.700 0.020 0.000 0.950 71 E HN 0.219 nan 8.360 nan 0.000 0.438 72 V N 1.557 121.507 119.914 0.059 0.000 2.540 72 V HA 0.692 4.812 4.120 0.000 0.000 0.302 72 V C -0.155 175.995 176.094 0.093 0.000 1.035 72 V CA -0.686 61.644 62.300 0.049 0.000 0.873 72 V CB 1.671 33.508 31.823 0.023 0.000 0.992 72 V HN 0.753 nan 8.190 nan 0.000 0.428 73 A N 5.064 127.930 122.820 0.076 0.000 2.515 73 A HA 0.967 5.287 4.320 0.000 0.000 0.296 73 A C -1.270 176.367 177.584 0.089 0.000 1.094 73 A CA -0.595 51.518 52.037 0.126 0.000 0.718 73 A CB 1.634 20.725 19.000 0.152 0.000 1.307 73 A HN 0.723 nan 8.150 nan 0.000 0.408 74 I N 1.274 121.924 120.570 0.133 0.000 2.533 74 I HA 0.431 4.601 4.170 0.000 0.000 0.290 74 I C -1.171 175.076 176.117 0.217 0.000 1.056 74 I CA -0.309 61.058 61.300 0.111 0.000 1.057 74 I CB 1.922 39.966 38.000 0.074 0.000 1.240 74 I HN 0.495 nan 8.210 nan 0.000 0.423 75 I N 4.877 125.550 120.570 0.173 0.000 2.418 75 I HA 0.448 4.618 4.170 0.000 0.000 0.287 75 I C -0.252 175.962 176.117 0.161 0.000 1.008 75 I CA -0.362 61.066 61.300 0.214 0.000 1.104 75 I CB 2.065 40.183 38.000 0.196 0.000 1.264 75 I HN 0.440 nan 8.210 nan 0.000 0.438 76 T N 2.791 117.439 114.554 0.157 0.000 2.909 76 T HA 0.470 4.820 4.350 0.000 0.000 0.299 76 T C 0.932 175.697 174.700 0.110 0.000 1.073 76 T CA -0.224 61.952 62.100 0.126 0.000 0.999 76 T CB 1.803 70.742 68.868 0.118 0.000 1.098 76 T HN 0.749 nan 8.240 nan 0.000 0.477 77 G N 2.486 111.340 108.800 0.090 0.000 2.484 77 G HA2 0.096 4.056 3.960 0.000 0.000 0.218 77 G HA3 0.096 4.056 3.960 0.000 0.000 0.218 77 G C 0.701 175.639 174.900 0.064 0.000 1.130 77 G CA 0.301 45.443 45.100 0.071 0.000 0.784 77 G HN 0.621 nan 8.290 nan 0.000 0.543 78 R N -0.676 119.865 120.500 0.068 0.000 2.607 78 R HA 0.631 4.971 4.340 0.000 0.000 0.261 78 R C -0.641 175.700 176.300 0.068 0.000 1.051 78 R CA -0.642 55.494 56.100 0.061 0.000 1.110 78 R CB 1.098 31.431 30.300 0.055 0.000 1.158 78 R HN -0.010 nan 8.270 nan 0.000 0.543 79 K N 0.544 120.980 120.400 0.059 0.000 2.578 79 K HA 0.571 4.891 4.320 0.000 0.000 0.250 79 K C -2.033 174.600 176.600 0.055 0.000 0.955 79 K CA -0.376 55.946 56.287 0.058 0.000 0.825 79 K CB 1.843 34.373 32.500 0.050 0.000 1.151 79 K HN 0.718 nan 8.250 nan 0.000 0.432 80 A N 3.518 126.374 122.820 0.061 0.000 2.517 80 A HA 0.265 4.585 4.320 0.000 0.000 0.297 80 A C 0.025 177.645 177.584 0.059 0.000 1.050 80 A CA -0.718 51.356 52.037 0.062 0.000 0.694 80 A CB 1.680 20.726 19.000 0.076 0.000 1.277 80 A HN 0.786 nan 8.150 nan 0.000 0.400 81 K N 1.677 122.104 120.400 0.046 0.000 2.113 81 K HA -0.200 4.120 4.320 0.000 0.000 0.208 81 K C 1.665 178.294 176.600 0.047 0.000 1.047 81 K CA 2.718 59.026 56.287 0.036 0.000 0.928 81 K CB -0.727 31.789 32.500 0.028 0.000 0.716 81 K HN 1.018 nan 8.250 nan 0.000 0.446 82 L N -1.513 119.754 121.223 0.073 0.000 2.127 82 L HA -0.092 4.248 4.340 0.000 0.000 0.211 82 L C 1.823 178.772 176.870 0.131 0.000 1.089 82 L CA 1.536 56.441 54.840 0.108 0.000 0.757 82 L CB -1.037 41.107 42.059 0.142 0.000 0.899 82 L HN -0.057 nan 8.230 nan 0.000 0.434 83 V N 0.214 120.212 119.914 0.139 0.000 2.358 83 V HA -0.213 3.907 4.120 0.000 0.000 0.246 83 V C 2.662 178.756 176.094 -0.000 0.000 1.047 83 V CA 2.006 64.378 62.300 0.120 0.000 1.035 83 V CB -0.832 31.076 31.823 0.142 0.000 0.658 83 V HN 0.526 nan 8.190 nan 0.000 0.452 84 E N 0.135 120.338 120.200 0.004 0.000 2.077 84 E HA -0.241 4.109 4.350 0.000 0.000 0.193 84 E C 1.973 178.544 176.600 -0.048 0.000 0.989 84 E CA 1.539 57.922 56.400 -0.028 0.000 0.800 84 E CB -0.201 29.488 29.700 -0.018 0.000 0.746 84 E HN 0.595 nan 8.360 nan 0.000 0.452 85 D N 0.081 120.462 120.400 -0.032 0.000 2.104 85 D HA -0.168 4.472 4.640 0.000 0.000 0.194 85 D C 1.934 178.179 176.300 -0.093 0.000 0.994 85 D CA 0.964 54.939 54.000 -0.042 0.000 0.830 85 D CB -0.145 40.650 40.800 -0.009 0.000 0.959 85 D HN -0.067 nan 8.370 nan 0.000 0.452 86 R N 0.670 121.075 120.500 -0.159 0.000 2.080 86 R HA -0.079 4.261 4.340 0.000 0.000 0.236 86 R C 2.250 178.398 176.300 -0.254 0.000 1.137 86 R CA 1.463 57.366 56.100 -0.328 0.000 0.943 86 R CB -1.132 28.688 30.300 -0.801 0.000 0.846 86 R HN 0.218 nan 8.270 nan 0.000 0.431 87 C N -0.029 119.151 119.300 -0.200 0.000 2.413 87 C HA -0.026 4.434 4.460 0.000 0.000 0.277 87 C C 2.757 177.681 174.990 -0.111 0.000 1.265 87 C CA 0.791 59.726 59.018 -0.139 0.000 1.752 87 C CB -1.407 26.270 27.740 -0.104 0.000 1.998 87 C HN 0.660 nan 8.230 nan 0.000 0.489 88 A N 0.163 122.923 122.820 -0.099 0.000 1.930 88 A HA -0.134 4.186 4.320 0.000 0.000 0.217 88 A C 2.191 179.732 177.584 -0.073 0.000 1.175 88 A CA 2.333 54.323 52.037 -0.078 0.000 0.627 88 A CB -0.914 18.047 19.000 -0.064 0.000 0.815 88 A HN 0.565 nan 8.150 nan 0.000 0.443 89 T N 0.515 115.019 114.554 -0.083 0.000 2.737 89 T HA -0.043 4.307 4.350 0.000 0.000 0.265 89 T C 1.757 176.415 174.700 -0.069 0.000 1.038 89 T CA 1.472 63.530 62.100 -0.070 0.000 1.144 89 T CB -0.329 68.493 68.868 -0.076 0.000 0.866 89 T HN 0.365 nan 8.240 nan 0.000 0.434 90 L N 0.148 121.317 121.223 -0.090 0.000 2.240 90 L HA 0.209 4.549 4.340 0.000 0.000 0.211 90 L C 1.999 178.829 176.870 -0.066 0.000 1.106 90 L CA 0.753 55.547 54.840 -0.077 0.000 0.793 90 L CB -0.522 41.481 42.059 -0.093 0.000 0.927 90 L HN 0.563 nan 8.230 nan 0.000 0.446 91 G N 0.729 109.486 108.800 -0.071 0.000 2.134 91 G HA2 -0.236 3.725 3.960 0.000 0.000 0.209 91 G HA3 -0.236 3.725 3.960 0.000 0.000 0.209 91 G C 0.112 174.972 174.900 -0.067 0.000 0.993 91 G CA -0.468 44.593 45.100 -0.065 0.000 0.669 91 G HN 0.237 nan 8.290 nan 0.000 0.519 92 I N 2.282 122.810 120.570 -0.070 0.000 2.494 92 I HA 0.212 4.382 4.170 0.000 0.000 0.289 92 I C 1.922 177.975 176.117 -0.106 0.000 1.106 92 I CA 0.721 61.986 61.300 -0.059 0.000 1.369 92 I CB 1.000 38.973 38.000 -0.045 0.000 1.410 92 I HN 0.293 nan 8.210 nan 0.000 0.523 93 T N 0.771 115.221 114.554 -0.173 0.000 3.057 93 T HA 0.059 4.409 4.350 0.000 0.000 0.254 93 T C 0.517 174.945 174.700 -0.453 0.000 1.094 93 T CA 0.303 62.203 62.100 -0.332 0.000 1.088 93 T CB -0.267 68.343 68.868 -0.430 0.000 0.934 93 T HN 0.518 nan 8.240 nan 0.000 0.497 94 H N 0.801 119.829 119.070 -0.070 0.000 2.623 94 H HA 0.692 5.248 4.556 0.000 0.000 0.299 94 H C -1.004 174.256 175.328 -0.113 0.000 1.052 94 H CA -0.809 55.183 56.048 -0.094 0.000 1.231 94 H CB 1.165 30.929 29.762 0.003 0.000 1.389 94 H HN 0.154 nan 8.280 nan 0.000 0.469 95 L N 3.839 124.937 121.223 -0.207 0.000 2.464 95 L HA 0.454 4.794 4.340 0.000 0.000 0.266 95 L C -2.002 174.636 176.870 -0.385 0.000 0.965 95 L CA -0.651 54.091 54.840 -0.163 0.000 0.833 95 L CB 1.111 43.108 42.059 -0.104 0.000 1.296 95 L HN 0.488 nan 8.230 nan 0.000 0.405 96 Y N 3.312 123.651 120.300 0.065 0.000 2.329 96 Y HA 0.616 5.166 4.550 0.000 0.000 0.328 96 Y C -0.189 175.747 175.900 0.060 0.000 0.992 96 Y CA -0.546 57.592 58.100 0.063 0.000 1.151 96 Y CB 1.899 40.404 38.460 0.075 0.000 1.150 96 Y HN 0.525 nan 8.280 nan 0.000 0.450 97 Q N 0.642 120.543 119.800 0.168 0.000 2.297 97 Q HA 0.542 4.882 4.340 0.000 0.000 0.269 97 Q C 0.495 176.562 176.000 0.112 0.000 1.051 97 Q CA -0.729 55.148 55.803 0.122 0.000 0.869 97 Q CB 2.118 30.904 28.738 0.081 0.000 1.346 97 Q HN 0.988 nan 8.270 nan 0.000 0.457 98 G N 1.479 110.333 108.800 0.089 0.000 2.356 98 G HA2 -0.298 3.662 3.960 0.000 0.000 0.296 98 G HA3 -0.298 3.662 3.960 0.000 0.000 0.296 98 G C -0.199 174.746 174.900 0.075 0.000 1.022 98 G CA 0.871 46.015 45.100 0.072 0.000 0.961 98 G HN 0.384 nan 8.290 nan 0.000 0.510 99 Q N -0.328 119.524 119.800 0.086 0.000 2.464 99 Q HA 0.692 5.032 4.340 0.000 0.000 0.256 99 Q C 0.939 176.976 176.000 0.061 0.000 1.020 99 Q CA -0.026 55.824 55.803 0.078 0.000 0.716 99 Q CB 1.078 29.879 28.738 0.105 0.000 1.230 99 Q HN 0.078 nan 8.270 nan 0.000 0.494 100 S N 2.378 118.104 115.700 0.043 0.000 2.470 100 S HA 0.073 4.543 4.470 0.000 0.000 0.222 100 S C 0.537 175.148 174.600 0.018 0.000 1.024 100 S CA -0.032 58.188 58.200 0.033 0.000 0.931 100 S CB 0.135 63.351 63.200 0.027 0.000 0.791 100 S HN 0.630 nan 8.310 nan 0.000 0.513 101 N N 2.480 121.188 118.700 0.013 0.000 2.508 101 N HA 0.126 4.866 4.740 0.000 0.000 0.253 101 N C 0.470 175.977 175.510 -0.006 0.000 1.145 101 N CA 0.129 53.178 53.050 -0.001 0.000 0.973 101 N CB 0.218 38.704 38.487 -0.002 0.000 1.305 101 N HN 0.179 nan 8.380 nan 0.000 0.506 102 K N 2.321 122.713 120.400 -0.013 0.000 2.432 102 K HA 0.057 4.377 4.320 0.000 0.000 0.196 102 K C 1.387 177.980 176.600 -0.012 0.000 1.038 102 K CA 0.389 56.672 56.287 -0.007 0.000 0.986 102 K CB 0.294 32.799 32.500 0.009 0.000 0.782 102 K HN 0.489 nan 8.250 nan 0.000 0.485 103 L N 0.843 122.055 121.223 -0.019 0.000 2.131 103 L HA -0.174 4.166 4.340 0.000 0.000 0.210 103 L C 2.171 179.070 176.870 0.048 0.000 1.092 103 L CA 1.104 55.967 54.840 0.038 0.000 0.759 103 L CB -0.359 41.703 42.059 0.004 0.000 0.903 103 L HN 0.173 nan 8.230 nan 0.000 0.435 104 I N -0.276 120.286 120.570 -0.013 0.000 2.226 104 I HA -0.277 3.894 4.170 0.000 0.000 0.245 104 I C 2.775 178.816 176.117 -0.127 0.000 1.100 104 I CA 1.222 62.495 61.300 -0.046 0.000 1.374 104 I CB -0.498 37.483 38.000 -0.032 0.000 1.057 104 I HN 0.194 nan 8.210 nan 0.000 0.413 105 A N 0.526 123.210 122.820 -0.227 0.000 1.930 105 A HA -0.228 4.092 4.320 0.000 0.000 0.217 105 A C 2.288 179.638 177.584 -0.390 0.000 1.175 105 A CA 1.187 52.847 52.037 -0.629 0.000 0.627 105 A CB -0.976 17.517 19.000 -0.846 0.000 0.815 105 A HN 0.469 nan 8.150 nan 0.000 0.443 106 F N 0.976 120.769 119.950 -0.262 0.000 2.134 106 F HA -0.194 4.333 4.527 0.000 0.000 0.299 106 F C 2.585 178.314 175.800 -0.119 0.000 1.097 106 F CA 1.781 59.695 58.000 -0.143 0.000 1.264 106 F CB -0.037 38.906 39.000 -0.096 0.000 1.001 106 F HN 0.218 nan 8.300 nan 0.000 0.479 107 S N -0.153 115.437 115.700 -0.184 0.000 2.370 107 S HA -0.271 4.199 4.470 0.000 0.000 0.226 107 S C 1.557 176.037 174.600 -0.200 0.000 1.033 107 S CA 1.724 59.786 58.200 -0.230 0.000 1.011 107 S CB -0.536 62.600 63.200 -0.106 0.000 0.852 107 S HN 0.538 nan 8.310 nan 0.000 0.457 108 D N 0.876 121.185 120.400 -0.152 0.000 2.144 108 D HA -0.016 4.624 4.640 0.000 0.000 0.200 108 D C 1.861 178.137 176.300 -0.040 0.000 0.978 108 D CA 0.733 54.694 54.000 -0.066 0.000 0.833 108 D CB -0.153 40.645 40.800 -0.003 0.000 0.961 108 D HN 0.262 nan 8.370 nan 0.000 0.470 109 L N -0.168 120.998 121.223 -0.094 0.000 2.005 109 L HA -0.133 4.207 4.340 0.000 0.000 0.207 109 L C 2.493 179.270 176.870 -0.155 0.000 1.072 109 L CA 0.762 55.564 54.840 -0.064 0.000 0.744 109 L CB -0.314 41.731 42.059 -0.023 0.000 0.895 109 L HN 0.178 nan 8.230 nan 0.000 0.433 110 L N -0.931 120.123 121.223 -0.283 0.000 2.042 110 L HA -0.223 4.117 4.340 0.000 0.000 0.210 110 L C 2.674 179.443 176.870 -0.169 0.000 1.076 110 L CA 1.131 55.808 54.840 -0.272 0.000 0.749 110 L CB -0.708 41.098 42.059 -0.422 0.000 0.893 110 L HN 0.305 nan 8.230 nan 0.000 0.432 111 E N 0.600 120.711 120.200 -0.148 0.000 2.077 111 E HA -0.207 4.143 4.350 0.000 0.000 0.193 111 E C 2.186 178.753 176.600 -0.056 0.000 0.989 111 E CA 1.293 57.639 56.400 -0.089 0.000 0.800 111 E CB -0.010 29.648 29.700 -0.071 0.000 0.746 111 E HN 0.478 nan 8.360 nan 0.000 0.452 112 K N -0.024 120.350 120.400 -0.044 0.000 2.167 112 K HA 0.058 4.378 4.320 0.000 0.000 0.203 112 K C 2.008 178.590 176.600 -0.030 0.000 1.052 112 K CA 0.432 56.711 56.287 -0.013 0.000 0.956 112 K CB 0.145 32.666 32.500 0.033 0.000 0.735 112 K HN 0.069 nan 8.250 nan 0.000 0.451 113 L N 0.366 121.547 121.223 -0.070 0.000 2.607 113 L HA 0.226 4.566 4.340 0.000 0.000 0.228 113 L C 0.254 177.090 176.870 -0.056 0.000 1.123 113 L CA -0.259 54.537 54.840 -0.073 0.000 0.890 113 L CB 0.153 42.137 42.059 -0.125 0.000 1.103 113 L HN 0.078 nan 8.230 nan 0.000 0.468 114 A N 1.318 124.104 122.820 -0.057 0.000 2.466 114 A HA -0.239 4.081 4.320 0.000 0.000 0.295 114 A C -0.123 177.430 177.584 -0.052 0.000 1.465 114 A CA 0.832 52.839 52.037 -0.051 0.000 0.744 114 A CB -1.916 17.064 19.000 -0.033 0.000 1.098 114 A HN 0.440 nan 8.150 nan 0.000 0.402 115 I N -0.640 119.888 120.570 -0.070 0.000 2.686 115 I HA 0.690 4.860 4.170 0.000 0.000 0.295 115 I C 0.365 176.439 176.117 -0.072 0.000 1.114 115 I CA -0.388 60.876 61.300 -0.061 0.000 1.038 115 I CB 1.927 39.893 38.000 -0.056 0.000 1.238 115 I HN 0.770 nan 8.210 nan 0.000 0.420 116 A N 8.177 130.972 122.820 -0.043 0.000 2.322 116 A HA 0.562 4.882 4.320 0.000 0.000 0.269 116 A C -1.972 175.609 177.584 -0.006 0.000 1.094 116 A CA -1.275 50.742 52.037 -0.034 0.000 0.807 116 A CB 0.046 19.036 19.000 -0.016 0.000 1.047 116 A HN 0.624 nan 8.150 nan 0.000 0.487 117 P HA -0.170 nan 4.420 nan 0.000 0.220 117 P C 0.906 178.270 177.300 0.107 0.000 1.148 117 P CA 1.328 64.506 63.100 0.130 0.000 0.803 117 P CB 0.095 31.905 31.700 0.184 0.000 0.782 118 E N -0.136 120.098 120.200 0.055 0.000 2.418 118 E HA -0.113 4.237 4.350 0.000 0.000 0.197 118 E C 0.832 177.455 176.600 0.038 0.000 1.026 118 E CA 0.710 57.134 56.400 0.041 0.000 0.862 118 E CB -0.870 28.844 29.700 0.025 0.000 0.799 118 E HN 0.260 nan 8.360 nan 0.000 0.518 119 N N 0.802 119.525 118.700 0.038 0.000 2.280 119 N HA 0.087 4.827 4.740 0.000 0.000 0.192 119 N C -0.274 175.264 175.510 0.048 0.000 1.109 119 N CA 0.071 53.140 53.050 0.031 0.000 0.855 119 N CB 1.273 39.769 38.487 0.015 0.000 0.974 119 N HN -0.013 nan 8.380 nan 0.000 0.482 120 V N 1.115 121.078 119.914 0.082 0.000 2.472 120 V HA 0.648 4.769 4.120 0.000 0.000 0.290 120 V C 0.055 176.215 176.094 0.111 0.000 1.037 120 V CA -0.994 61.378 62.300 0.119 0.000 0.908 120 V CB 1.483 33.443 31.823 0.228 0.000 0.985 120 V HN 0.106 nan 8.190 nan 0.000 0.454 121 A N 4.421 127.301 122.820 0.100 0.000 2.337 121 A HA 0.802 5.122 4.320 0.000 0.000 0.329 121 A C -1.447 176.216 177.584 0.131 0.000 1.146 121 A CA -0.525 51.571 52.037 0.098 0.000 0.800 121 A CB 0.979 20.015 19.000 0.059 0.000 1.220 121 A HN 0.853 nan 8.150 nan 0.000 0.472 122 Y N 1.844 122.151 120.300 0.011 0.000 2.373 122 Y HA 0.530 5.080 4.550 0.000 0.000 0.336 122 Y C -0.963 174.958 175.900 0.034 0.000 0.979 122 Y CA -0.690 57.412 58.100 0.002 0.000 1.080 122 Y CB 1.991 40.409 38.460 -0.070 0.000 1.190 122 Y HN 0.488 nan 8.280 nan 0.000 0.446 123 V N 5.988 125.894 119.914 -0.013 0.000 2.370 123 V HA 0.773 4.893 4.120 0.000 0.000 0.283 123 V C 0.255 176.439 176.094 0.150 0.000 1.023 123 V CA -0.149 62.208 62.300 0.096 0.000 0.857 123 V CB 0.844 32.677 31.823 0.017 0.000 0.985 123 V HN 0.932 nan 8.190 nan 0.000 0.443 124 G N 2.448 111.440 108.800 0.320 0.000 2.730 124 G HA2 0.647 4.607 3.960 0.000 0.000 0.289 124 G HA3 0.647 4.607 3.960 0.000 0.000 0.289 124 G C -0.202 174.806 174.900 0.181 0.000 1.341 124 G CA 0.068 45.369 45.100 0.335 0.000 0.932 124 G HN 0.631 nan 8.290 nan 0.000 0.481 125 D N -1.720 118.770 120.400 0.150 0.000 2.449 125 D HA 0.101 4.741 4.640 0.000 0.000 0.255 125 D C -0.681 175.679 176.300 0.100 0.000 1.121 125 D CA 0.100 54.162 54.000 0.103 0.000 0.830 125 D CB 1.075 41.922 40.800 0.080 0.000 1.280 125 D HN 0.237 nan 8.370 nan 0.000 0.522 126 D N 0.026 120.482 120.400 0.093 0.000 2.533 126 D HA 0.345 4.985 4.640 0.000 0.000 0.247 126 D C 1.526 177.841 176.300 0.026 0.000 1.056 126 D CA -0.685 53.344 54.000 0.048 0.000 1.054 126 D CB 2.401 43.219 40.800 0.030 0.000 1.400 126 D HN -0.163 nan 8.370 nan 0.000 0.533 127 L N 0.974 122.165 121.223 -0.053 0.000 2.131 127 L HA -0.104 4.236 4.340 0.000 0.000 0.210 127 L C 2.311 179.202 176.870 0.034 0.000 1.092 127 L CA 0.638 55.458 54.840 -0.034 0.000 0.759 127 L CB -0.263 41.722 42.059 -0.125 0.000 0.903 127 L HN 0.449 nan 8.230 nan 0.000 0.435 128 I N 0.123 120.699 120.570 0.011 0.000 2.700 128 I HA -0.278 3.892 4.170 0.000 0.000 0.261 128 I C 1.685 177.804 176.117 0.004 0.000 1.219 128 I CA 1.511 62.819 61.300 0.014 0.000 1.463 128 I CB -0.320 37.689 38.000 0.015 0.000 1.092 128 I HN 0.210 nan 8.210 nan 0.000 0.452 129 D N -0.930 119.485 120.400 0.025 0.000 2.348 129 D HA -0.153 4.487 4.640 0.000 0.000 0.211 129 D C 1.682 177.869 176.300 -0.189 0.000 0.998 129 D CA 0.355 54.317 54.000 -0.063 0.000 0.873 129 D CB -0.242 40.625 40.800 0.112 0.000 0.925 129 D HN 0.582 nan 8.370 nan 0.000 0.524 130 W N 2.011 123.176 121.300 -0.224 0.000 2.407 130 W HA -0.070 4.590 4.660 0.000 0.000 0.305 130 W C -1.273 175.095 176.519 -0.252 0.000 1.196 130 W CA 0.585 57.798 57.345 -0.220 0.000 1.311 130 W CB -0.783 28.596 29.460 -0.134 0.000 1.135 130 W HN -0.028 nan 8.180 nan 0.000 0.514 131 P HA -0.191 nan 4.420 nan 0.000 0.218 131 P C 1.648 178.591 177.300 -0.595 0.000 1.146 131 P CA 1.736 64.557 63.100 -0.466 0.000 0.813 131 P CB -0.159 31.407 31.700 -0.222 0.000 0.778 132 V N -1.545 117.971 119.914 -0.664 0.000 2.379 132 V HA -0.125 3.995 4.120 0.000 0.000 0.243 132 V C 2.376 177.894 176.094 -0.960 0.000 1.035 132 V CA 1.449 63.215 62.300 -0.889 0.000 1.035 132 V CB -1.056 30.211 31.823 -0.927 0.000 0.673 132 V HN 0.050 nan 8.190 nan 0.000 0.457 133 M N -0.060 118.977 119.600 -0.939 0.000 2.195 133 M HA -0.250 4.230 4.480 0.000 0.000 0.260 133 M C 2.213 178.041 176.300 -0.786 0.000 1.066 133 M CA 1.893 56.779 55.300 -0.690 0.000 1.089 133 M CB -0.406 32.000 32.600 -0.323 0.000 1.377 133 M HN 0.405 nan 8.290 nan 0.000 0.411 134 E N 0.469 119.889 120.200 -1.299 0.000 2.204 134 E HA -0.186 4.164 4.350 0.000 0.000 0.194 134 E C 1.486 177.769 176.600 -0.527 0.000 0.989 134 E CA 0.988 56.679 56.400 -1.182 0.000 0.824 134 E CB 0.215 29.121 29.700 -1.324 0.000 0.756 134 E HN 0.495 nan 8.360 nan 0.000 0.477 135 K N 0.364 120.483 120.400 -0.468 0.000 2.334 135 K HA 0.061 4.381 4.320 0.000 0.000 0.195 135 K C 0.961 177.501 176.600 -0.100 0.000 1.045 135 K CA 0.342 56.495 56.287 -0.223 0.000 1.004 135 K CB 0.863 33.280 32.500 -0.139 0.000 0.837 135 K HN 0.043 nan 8.250 nan 0.000 0.510 136 V N -1.692 118.122 119.914 -0.168 0.000 3.264 136 V HA 0.311 4.431 4.120 0.000 0.000 0.304 136 V C 1.354 177.451 176.094 0.005 0.000 1.086 136 V CA -0.091 62.197 62.300 -0.020 0.000 1.090 136 V CB 1.088 32.898 31.823 -0.022 0.000 1.112 136 V HN 0.178 nan 8.190 nan 0.000 0.472 137 G N 0.860 109.687 108.800 0.044 0.000 2.430 137 G HA2 0.086 4.046 3.960 0.000 0.000 0.216 137 G HA3 0.086 4.046 3.960 0.000 0.000 0.216 137 G C 0.288 175.214 174.900 0.043 0.000 1.146 137 G CA 0.876 45.999 45.100 0.038 0.000 0.793 137 G HN 0.777 nan 8.290 nan 0.000 0.537 138 L N 1.845 123.101 121.223 0.055 0.000 2.471 138 L HA 0.521 4.861 4.340 0.000 0.000 0.263 138 L C -0.111 176.820 176.870 0.102 0.000 0.985 138 L CA -0.882 53.999 54.840 0.069 0.000 0.868 138 L CB 1.731 43.820 42.059 0.049 0.000 1.203 138 L HN 0.041 nan 8.230 nan 0.000 0.429 139 S N 3.567 119.339 115.700 0.121 0.000 2.499 139 S HA 0.835 5.305 4.470 0.000 0.000 0.279 139 S C -0.420 174.305 174.600 0.207 0.000 1.219 139 S CA -0.649 57.649 58.200 0.163 0.000 1.062 139 S CB 1.656 64.960 63.200 0.173 0.000 0.978 139 S HN 0.368 nan 8.310 nan 0.000 0.489 140 V N 2.337 122.386 119.914 0.225 0.000 2.483 140 V HA 0.740 4.860 4.120 0.000 0.000 0.297 140 V C 0.184 176.383 176.094 0.174 0.000 1.027 140 V CA -0.680 61.751 62.300 0.218 0.000 0.855 140 V CB 1.303 33.261 31.823 0.225 0.000 0.995 140 V HN 1.196 nan 8.190 nan 0.000 0.424 141 A N 4.489 127.370 122.820 0.101 0.000 2.312 141 A HA 0.833 5.153 4.320 0.000 0.000 0.326 141 A C -0.034 177.552 177.584 0.004 0.000 1.172 141 A CA -0.522 51.550 52.037 0.059 0.000 0.821 141 A CB 1.393 20.405 19.000 0.020 0.000 1.166 141 A HN 1.352 nan 8.150 nan 0.000 0.493 142 V N 0.478 120.403 119.914 0.020 0.000 2.924 142 V HA 0.504 4.624 4.120 0.000 0.000 0.305 142 V C 1.429 177.500 176.094 -0.038 0.000 1.073 142 V CA 0.184 62.480 62.300 -0.007 0.000 1.098 142 V CB 0.223 32.057 31.823 0.018 0.000 1.000 142 V HN 1.477 nan 8.190 nan 0.000 0.484 143 A N 2.700 125.486 122.820 -0.056 0.000 1.927 143 A HA -0.211 4.110 4.320 0.000 0.000 0.220 143 A C 1.489 179.048 177.584 -0.043 0.000 1.185 143 A CA 2.187 54.188 52.037 -0.061 0.000 0.639 143 A CB -0.811 18.161 19.000 -0.047 0.000 0.820 143 A HN 1.221 nan 8.150 nan 0.000 0.451 144 D N -0.938 119.447 120.400 -0.025 0.000 2.615 144 D HA 0.506 5.146 4.640 0.000 0.000 0.236 144 D C 0.382 176.676 176.300 -0.010 0.000 1.233 144 D CA 0.295 54.282 54.000 -0.023 0.000 0.829 144 D CB -0.654 40.136 40.800 -0.016 0.000 1.024 144 D HN 0.409 nan 8.370 nan 0.000 0.490 145 A N 0.556 123.375 122.820 -0.002 0.000 2.409 145 A HA 0.072 4.392 4.320 0.000 0.000 0.246 145 A C 0.472 178.075 177.584 0.031 0.000 1.099 145 A CA -0.313 51.742 52.037 0.030 0.000 0.789 145 A CB -0.064 18.958 19.000 0.036 0.000 1.053 145 A HN 0.532 nan 8.150 nan 0.000 0.503 146 H N 0.843 119.900 119.070 -0.021 0.000 3.001 146 H HA 0.038 4.594 4.556 0.000 0.000 0.334 146 H C -1.649 173.650 175.328 -0.049 0.000 1.034 146 H CA -0.883 55.146 56.048 -0.031 0.000 1.420 146 H CB 0.775 30.520 29.762 -0.028 0.000 1.405 146 H HN 0.222 nan 8.280 nan 0.000 0.593 147 P HA -0.168 nan 4.420 nan 0.000 0.217 147 P C 1.677 178.959 177.300 -0.029 0.000 1.148 147 P CA 1.164 64.154 63.100 -0.182 0.000 0.834 147 P CB 0.169 31.710 31.700 -0.265 0.000 0.783 148 L N -2.262 119.077 121.223 0.193 0.000 2.395 148 L HA -0.067 4.273 4.340 0.000 0.000 0.218 148 L C 2.145 178.986 176.870 -0.049 0.000 1.130 148 L CA 0.480 55.377 54.840 0.096 0.000 0.826 148 L CB -0.465 41.670 42.059 0.128 0.000 0.941 148 L HN -0.001 nan 8.230 nan 0.000 0.451 149 L N -0.472 120.750 121.223 -0.001 0.000 2.209 149 L HA -0.032 4.308 4.340 0.000 0.000 0.207 149 L C 2.176 178.973 176.870 -0.122 0.000 1.094 149 L CA 1.294 56.072 54.840 -0.104 0.000 0.790 149 L CB -0.078 41.978 42.059 -0.004 0.000 0.932 149 L HN 0.062 nan 8.230 nan 0.000 0.447 150 I N 0.600 121.126 120.570 -0.074 0.000 2.118 150 I HA -0.250 3.920 4.170 0.000 0.000 0.241 150 I C -0.430 175.628 176.117 -0.098 0.000 1.070 150 I CA 1.545 62.800 61.300 -0.076 0.000 1.327 150 I CB -1.386 36.572 38.000 -0.070 0.000 1.034 150 I HN 0.293 nan 8.210 nan 0.000 0.405 151 P HA -0.033 nan 4.420 nan 0.000 0.233 151 P C 1.192 178.402 177.300 -0.149 0.000 1.167 151 P CA 0.990 64.023 63.100 -0.112 0.000 0.770 151 P CB -0.055 31.582 31.700 -0.105 0.000 0.837 152 R N -0.196 120.144 120.500 -0.267 0.000 2.153 152 R HA 0.199 4.539 4.340 0.000 0.000 0.218 152 R C 1.074 177.292 176.300 -0.137 0.000 1.072 152 R CA 0.343 56.173 56.100 -0.451 0.000 0.990 152 R CB -0.394 29.187 30.300 -1.199 0.000 0.889 152 R HN 0.128 nan 8.270 nan 0.000 0.452 153 A N 1.305 124.112 122.820 -0.021 0.000 2.371 153 A HA 0.078 4.398 4.320 0.000 0.000 0.257 153 A C 0.248 177.905 177.584 0.121 0.000 1.089 153 A CA -0.558 51.560 52.037 0.136 0.000 0.794 153 A CB 0.481 19.550 19.000 0.115 0.000 1.029 153 A HN 0.051 nan 8.150 nan 0.000 0.488 154 D N -0.691 119.809 120.400 0.167 0.000 2.123 154 D HA -0.088 4.553 4.640 0.000 0.000 0.196 154 D C -0.139 176.280 176.300 0.198 0.000 0.992 154 D CA 2.135 56.229 54.000 0.157 0.000 0.833 154 D CB -0.029 40.862 40.800 0.152 0.000 0.954 154 D HN 0.556 nan 8.370 nan 0.000 0.455 155 Y N -0.129 120.201 120.300 0.050 0.000 2.492 155 Y HA 0.400 4.950 4.550 0.000 0.000 0.346 155 Y C -1.349 174.567 175.900 0.027 0.000 0.997 155 Y CA -0.989 57.130 58.100 0.032 0.000 1.025 155 Y CB 1.740 40.216 38.460 0.027 0.000 1.263 155 Y HN -0.389 nan 8.280 nan 0.000 0.454 156 V N 5.241 124.736 119.914 -0.698 0.000 2.409 156 V HA 0.326 4.446 4.120 0.000 0.000 0.291 156 V C -0.058 175.498 176.094 -0.897 0.000 1.020 156 V CA -0.652 61.314 62.300 -0.557 0.000 0.848 156 V CB 1.560 33.207 31.823 -0.292 0.000 0.990 156 V HN 0.912 nan 8.190 nan 0.000 0.430 157 T N 2.536 116.779 114.554 -0.519 0.000 2.855 157 T HA 0.179 4.529 4.350 0.000 0.000 0.314 157 T C 1.015 175.587 174.700 -0.214 0.000 1.077 157 T CA -0.106 61.808 62.100 -0.310 0.000 1.095 157 T CB 0.938 69.750 68.868 -0.092 0.000 0.987 157 T HN 0.519 nan 8.240 nan 0.000 0.546 158 R N 0.470 120.901 120.500 -0.116 0.000 2.161 158 R HA 0.275 4.616 4.340 0.000 0.000 0.213 158 R C 0.538 176.841 176.300 0.005 0.000 1.055 158 R CA 0.546 56.634 56.100 -0.020 0.000 0.996 158 R CB -0.106 30.253 30.300 0.099 0.000 0.901 158 R HN 0.613 nan 8.270 nan 0.000 0.456 159 I N 0.726 121.290 120.570 -0.011 0.000 2.440 159 I HA 0.309 4.479 4.170 0.000 0.000 0.294 159 I C 0.586 176.704 176.117 0.002 0.000 0.995 159 I CA -1.421 59.893 61.300 0.024 0.000 1.306 159 I CB 0.901 38.932 38.000 0.052 0.000 1.407 159 I HN 0.039 nan 8.210 nan 0.000 0.501 160 A N 4.114 126.944 122.820 0.015 0.000 2.366 160 A HA 0.522 4.843 4.320 0.000 0.000 0.249 160 A C 0.803 178.398 177.584 0.019 0.000 1.084 160 A CA -0.058 51.985 52.037 0.010 0.000 0.794 160 A CB -0.121 18.886 19.000 0.012 0.000 1.034 160 A HN 0.922 nan 8.150 nan 0.000 0.491 161 G N -0.838 107.973 108.800 0.018 0.000 2.313 161 G HA2 0.503 4.463 3.960 0.000 0.000 0.250 161 G HA3 0.503 4.463 3.960 0.000 0.000 0.250 161 G C 1.185 176.104 174.900 0.031 0.000 1.281 161 G CA 0.532 45.649 45.100 0.028 0.000 0.917 161 G HN 2.308 nan 8.290 nan 0.000 0.501 162 G N 2.311 111.137 108.800 0.044 0.000 2.179 162 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 162 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 162 G C 1.265 176.197 174.900 0.053 0.000 0.977 162 G CA 0.494 45.623 45.100 0.048 0.000 0.641 162 G HN 0.697 nan 8.290 nan 0.000 0.533 163 R N -0.196 120.335 120.500 0.053 0.000 2.437 163 R HA 0.420 4.760 4.340 0.000 0.000 0.257 163 R C 1.624 177.969 176.300 0.075 0.000 0.927 163 R CA 1.006 57.141 56.100 0.058 0.000 1.078 163 R CB 0.672 31.002 30.300 0.049 0.000 1.161 163 R HN 1.346 nan 8.270 nan 0.000 0.529 164 G N -0.070 108.776 108.800 0.076 0.000 2.215 164 G HA2 -0.146 3.815 3.960 0.000 0.000 0.187 164 G HA3 -0.146 3.815 3.960 0.000 0.000 0.187 164 G C 0.806 175.740 174.900 0.056 0.000 1.039 164 G CA 0.085 45.240 45.100 0.092 0.000 0.771 164 G HN 0.259 nan 8.290 nan 0.000 0.507 165 A N -0.180 122.659 122.820 0.032 0.000 1.933 165 A HA 0.264 4.584 4.320 0.000 0.000 0.218 165 A C 2.493 180.076 177.584 -0.001 0.000 1.175 165 A CA 2.488 54.523 52.037 -0.004 0.000 0.628 165 A CB -0.326 18.680 19.000 0.011 0.000 0.814 165 A HN 1.010 nan 8.150 nan 0.000 0.444 166 V N 0.007 119.940 119.914 0.032 0.000 2.453 166 V HA -0.190 3.930 4.120 0.000 0.000 0.247 166 V C 2.652 178.771 176.094 0.042 0.000 1.048 166 V CA 2.201 64.523 62.300 0.037 0.000 1.049 166 V CB -0.757 31.098 31.823 0.053 0.000 0.672 166 V HN 0.663 nan 8.190 nan 0.000 0.457 167 R N 1.085 121.626 120.500 0.068 0.000 2.081 167 R HA -0.203 4.137 4.340 0.000 0.000 0.235 167 R C 2.198 178.552 176.300 0.090 0.000 1.131 167 R CA 2.254 58.421 56.100 0.112 0.000 0.960 167 R CB -0.718 29.680 30.300 0.164 0.000 0.856 167 R HN 0.646 nan 8.270 nan 0.000 0.436 168 E N -0.525 119.647 120.200 -0.047 0.000 2.058 168 E HA -0.168 4.182 4.350 0.000 0.000 0.194 168 E C 1.693 178.199 176.600 -0.156 0.000 0.997 168 E CA 1.863 58.033 56.400 -0.384 0.000 0.801 168 E CB 0.013 29.220 29.700 -0.822 0.000 0.746 168 E HN 0.246 nan 8.360 nan 0.000 0.450 169 V N 0.416 120.292 119.914 -0.063 0.000 2.427 169 V HA -0.293 3.827 4.120 0.000 0.000 0.248 169 V C 2.542 178.630 176.094 -0.009 0.000 1.051 169 V CA 1.535 63.820 62.300 -0.024 0.000 1.048 169 V CB -0.425 31.410 31.823 0.019 0.000 0.666 169 V HN 0.542 nan 8.190 nan 0.000 0.456 170 C N 0.179 119.491 119.300 0.020 0.000 2.429 170 C HA -0.155 4.305 4.460 0.000 0.000 0.277 170 C C 2.529 177.550 174.990 0.052 0.000 1.262 170 C CA 0.862 59.901 59.018 0.035 0.000 1.733 170 C CB -1.032 26.739 27.740 0.052 0.000 2.010 170 C HN 0.594 nan 8.230 nan 0.000 0.483 171 D N 0.525 120.981 120.400 0.093 0.000 2.178 171 D HA -0.109 4.531 4.640 0.000 0.000 0.201 171 D C 1.898 178.246 176.300 0.079 0.000 0.980 171 D CA 0.924 55.004 54.000 0.132 0.000 0.842 171 D CB -0.441 40.524 40.800 0.274 0.000 0.948 171 D HN 0.364 nan 8.370 nan 0.000 0.472 172 L N 0.621 121.858 121.223 0.024 0.000 2.044 172 L HA -0.072 4.269 4.340 0.000 0.000 0.205 172 L C 2.231 179.077 176.870 -0.039 0.000 1.075 172 L CA 1.271 56.087 54.840 -0.041 0.000 0.747 172 L CB -0.543 41.418 42.059 -0.162 0.000 0.903 172 L HN -0.033 nan 8.230 nan 0.000 0.435 173 L N -1.170 120.035 121.223 -0.030 0.000 1.994 173 L HA -0.257 4.083 4.340 0.000 0.000 0.208 173 L C 2.558 179.425 176.870 -0.005 0.000 1.071 173 L CA 1.518 56.347 54.840 -0.020 0.000 0.745 173 L CB -0.825 41.227 42.059 -0.011 0.000 0.892 173 L HN 0.274 nan 8.230 nan 0.000 0.431 174 L N -0.550 120.677 121.223 0.008 0.000 2.043 174 L HA -0.260 4.080 4.340 0.000 0.000 0.212 174 L C 2.628 179.507 176.870 0.016 0.000 1.075 174 L CA 1.001 55.849 54.840 0.014 0.000 0.752 174 L CB -0.541 41.533 42.059 0.026 0.000 0.891 174 L HN 0.271 nan 8.230 nan 0.000 0.432 175 L N 0.170 121.405 121.223 0.020 0.000 2.027 175 L HA -0.115 4.225 4.340 0.000 0.000 0.206 175 L C 2.641 179.515 176.870 0.006 0.000 1.074 175 L CA 1.957 56.809 54.840 0.019 0.000 0.745 175 L CB -0.644 41.431 42.059 0.028 0.000 0.898 175 L HN 0.132 nan 8.230 nan 0.000 0.433 176 A N -1.238 121.580 122.820 -0.004 0.000 2.019 176 A HA -0.220 4.100 4.320 0.000 0.000 0.219 176 A C 2.054 179.636 177.584 -0.004 0.000 1.164 176 A CA 1.785 53.816 52.037 -0.009 0.000 0.644 176 A CB -0.485 18.502 19.000 -0.022 0.000 0.805 176 A HN 0.707 nan 8.150 nan 0.000 0.449 177 Q N -1.681 118.119 119.800 -0.001 0.000 2.247 177 Q HA 0.311 4.652 4.340 0.000 0.000 0.204 177 Q C 0.955 176.957 176.000 0.003 0.000 0.872 177 Q CA 0.216 56.020 55.803 0.000 0.000 0.951 177 Q CB 0.337 29.074 28.738 -0.001 0.000 1.099 177 Q HN 0.795 nan 8.270 nan 0.000 0.501 178 G N 1.887 110.691 108.800 0.005 0.000 2.168 178 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 178 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 178 G C 0.652 175.557 174.900 0.009 0.000 0.997 178 G CA 0.786 45.890 45.100 0.008 0.000 0.708 178 G HN 0.342 nan 8.290 nan 0.000 0.520 179 K N -0.978 119.428 120.400 0.009 0.000 2.358 179 K HA 0.396 4.716 4.320 0.000 0.000 0.197 179 K C 2.163 178.772 176.600 0.014 0.000 1.025 179 K CA 0.116 56.407 56.287 0.007 0.000 1.104 179 K CB 0.305 32.806 32.500 0.002 0.000 0.855 179 K HN 0.302 nan 8.250 nan 0.000 0.531 180 L N 1.604 122.841 121.223 0.023 0.000 2.027 180 L HA -0.142 4.198 4.340 0.000 0.000 0.206 180 L C 1.215 178.110 176.870 0.043 0.000 1.074 180 L CA 2.020 56.883 54.840 0.038 0.000 0.745 180 L CB -0.128 41.958 42.059 0.045 0.000 0.898 180 L HN 0.043 nan 8.230 nan 0.000 0.433 181 D N -0.450 119.970 120.400 0.033 0.000 2.117 181 D HA -0.155 4.485 4.640 0.000 0.000 0.197 181 D C 1.996 178.316 176.300 0.033 0.000 0.987 181 D CA 1.214 55.233 54.000 0.032 0.000 0.829 181 D CB 0.002 40.816 40.800 0.023 0.000 0.961 181 D HN 0.385 nan 8.370 nan 0.000 0.460 182 E N 0.004 120.218 120.200 0.024 0.000 2.447 182 E HA 0.181 4.531 4.350 0.000 0.000 0.195 182 E C 0.399 177.007 176.600 0.013 0.000 1.028 182 E CA -0.022 56.389 56.400 0.018 0.000 0.876 182 E CB -0.003 29.702 29.700 0.010 0.000 0.885 182 E HN 0.121 nan 8.360 nan 0.000 0.500 183 A N 2.645 125.472 122.820 0.011 0.000 2.537 183 A HA 0.026 4.346 4.320 0.000 0.000 0.260 183 A C 0.176 177.736 177.584 -0.040 0.000 1.082 183 A CA 0.295 52.320 52.037 -0.019 0.000 0.765 183 A CB 0.023 19.012 19.000 -0.019 0.000 1.019 183 A HN -0.196 nan 8.150 nan 0.000 0.507 184 K N 2.189 122.541 120.400 -0.080 0.000 2.206 184 K HA 0.675 4.995 4.320 0.000 0.000 0.264 184 K C 0.353 176.797 176.600 -0.259 0.000 0.967 184 K CA 0.079 56.303 56.287 -0.105 0.000 0.844 184 K CB 1.869 34.346 32.500 -0.039 0.000 1.099 184 K HN 0.842 nan 8.250 nan 0.000 0.441 185 G N 1.252 109.764 108.800 -0.481 0.000 2.870 185 G HA2 0.547 4.507 3.960 0.000 0.000 0.299 185 G HA3 0.547 4.507 3.960 0.000 0.000 0.299 185 G C -1.559 173.195 174.900 -0.242 0.000 1.324 185 G CA -0.489 44.263 45.100 -0.579 0.000 0.808 185 G HN 0.332 nan 8.290 nan 0.000 0.535 186 Q N -0.418 119.353 119.800 -0.048 0.000 2.285 186 Q HA 0.567 4.907 4.340 0.000 0.000 0.269 186 Q C -0.494 175.687 176.000 0.301 0.000 1.030 186 Q CA -0.524 55.401 55.803 0.203 0.000 0.788 186 Q CB 2.139 30.923 28.738 0.077 0.000 1.266 186 Q HN 0.437 nan 8.270 nan 0.000 0.438 187 S N 3.582 119.479 115.700 0.328 0.000 3.517 187 S HA 0.456 4.926 4.470 0.000 0.000 0.284 187 S C -0.172 174.492 174.600 0.106 0.000 1.260 187 S CA -0.262 58.053 58.200 0.192 0.000 0.975 187 S CB -1.022 62.205 63.200 0.045 0.000 1.540 187 S HN 0.526 nan 8.310 nan 0.000 0.506 188 I N 0.000 120.628 120.570 0.096 0.000 2.984 188 I HA 0.000 4.170 4.170 0.000 0.000 0.288 188 I CA 0.000 61.333 61.300 0.056 0.000 1.566 188 I CB 0.000 38.022 38.000 0.037 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494