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 1mcw_1_W DATA FIRST_RESID 2 DATA SEQUENCE SALTQPASVS GSPGQSITVS CAGHTSDVAD SNSISWFQQH PDKAPKLLIY DATA SEQUENCE AVTFRPSGIP LRFSGSKSGN TASLTISGLL PDDEADYFCM SYLSDASFVF DATA SEQUENCE GSGTKVTVLR QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVEA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGSTVEKTVA PTECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.650 174.600 0.084 0.000 1.055 2 S CA 0.000 58.247 58.200 0.078 0.000 1.107 2 S CB 0.000 63.226 63.200 0.043 0.000 0.593 3 A N 1.777 124.641 122.820 0.073 0.000 1.883 3 A HA 0.317 4.637 4.320 0.000 0.000 0.244 3 A C -1.667 175.953 177.584 0.060 0.000 1.880 3 A CA -0.421 51.654 52.037 0.063 0.000 2.061 3 A CB -1.496 17.555 19.000 0.085 0.000 0.609 3 A HN 1.042 nan 8.150 nan 0.000 0.939 4 L N 1.828 123.080 121.223 0.048 0.000 2.568 4 L HA 0.501 4.841 4.340 0.000 0.000 0.262 4 L C 0.074 176.963 176.870 0.031 0.000 0.980 4 L CA 0.016 54.880 54.840 0.040 0.000 0.882 4 L CB 2.265 44.349 42.059 0.041 0.000 1.198 4 L HN 0.543 nan 8.230 nan 0.000 0.425 5 T N 2.788 117.361 114.554 0.032 0.000 2.729 5 T HA 0.408 4.758 4.350 0.000 0.000 0.296 5 T C -0.335 174.396 174.700 0.052 0.000 0.928 5 T CA -0.364 61.759 62.100 0.038 0.000 1.045 5 T CB 0.604 69.492 68.868 0.034 0.000 0.902 5 T HN 0.558 nan 8.240 nan 0.000 0.500 6 Q N 2.951 122.786 119.800 0.057 0.000 2.375 6 Q HA 0.533 4.873 4.340 0.000 0.000 0.271 6 Q C -3.149 172.913 176.000 0.105 0.000 1.074 6 Q CA -2.726 53.133 55.803 0.094 0.000 0.808 6 Q CB 1.772 30.533 28.738 0.038 0.000 1.327 6 Q HN 0.185 nan 8.270 nan 0.000 0.441 7 P HA 0.010 nan 4.420 nan 0.000 0.265 7 P C -0.927 176.410 177.300 0.061 0.000 1.193 7 P CA 0.224 63.369 63.100 0.075 0.000 0.765 7 P CB 0.589 32.326 31.700 0.061 0.000 0.823 8 A N 2.792 125.627 122.820 0.025 0.000 2.915 8 A HA 0.449 4.769 4.320 0.000 0.000 0.292 8 A C 1.079 178.623 177.584 -0.067 0.000 1.632 8 A CA 0.935 52.971 52.037 -0.002 0.000 1.337 8 A CB -1.075 17.926 19.000 0.001 0.000 1.111 8 A HN 0.516 nan 8.150 nan 0.000 0.569 9 S N 0.184 115.856 115.700 -0.047 0.000 5.679 9 S HA -0.193 4.277 4.470 0.000 0.000 0.165 9 S C 0.240 174.810 174.600 -0.049 0.000 1.283 9 S CA 0.712 58.860 58.200 -0.087 0.000 1.331 9 S CB -2.008 61.070 63.200 -0.204 0.000 0.639 9 S HN 2.577 nan 8.310 nan 0.000 0.515 10 V N 1.335 121.218 119.914 -0.051 0.000 3.585 10 V HA -0.036 4.084 4.120 0.000 0.000 0.489 10 V C -0.449 175.628 176.094 -0.027 0.000 0.682 10 V CA 0.770 63.045 62.300 -0.041 0.000 2.013 10 V CB -2.078 29.707 31.823 -0.062 0.000 2.442 10 V HN 1.139 nan 8.190 nan 0.000 0.504 11 S N 5.615 121.308 115.700 -0.011 0.000 2.488 11 S HA 0.623 5.093 4.470 0.000 0.000 0.278 11 S C 0.828 175.448 174.600 0.033 0.000 1.259 11 S CA 0.268 58.485 58.200 0.028 0.000 1.061 11 S CB 1.017 64.246 63.200 0.049 0.000 0.910 11 S HN 1.845 nan 8.310 nan 0.000 0.491 12 G N 2.510 111.348 108.800 0.062 0.000 2.420 12 G HA2 0.492 4.452 3.960 0.000 0.000 0.284 12 G HA3 0.492 4.452 3.960 0.000 0.000 0.284 12 G C 0.280 175.225 174.900 0.075 0.000 1.177 12 G CA -0.414 44.723 45.100 0.061 0.000 0.841 12 G HN 0.648 nan 8.290 nan 0.000 0.527 13 S N 1.304 117.032 115.700 0.046 0.000 3.375 13 S HA 0.564 5.034 4.470 0.000 0.000 0.178 13 S C -1.687 172.932 174.600 0.032 0.000 0.868 13 S CA 0.085 58.310 58.200 0.042 0.000 1.129 13 S CB 1.184 64.400 63.200 0.026 0.000 1.035 13 S HN 0.580 nan 8.310 nan 0.000 0.840 14 P HA 0.322 nan 4.420 nan 0.000 0.321 14 P C -0.687 176.613 177.300 -0.001 0.000 1.123 14 P CA 0.273 63.379 63.100 0.010 0.000 1.307 14 P CB -0.373 31.330 31.700 0.006 0.000 1.616 15 G N 0.319 109.115 108.800 -0.007 0.000 2.370 15 G HA2 0.543 4.503 3.960 0.000 0.000 0.272 15 G HA3 0.543 4.503 3.960 0.000 0.000 0.272 15 G C -0.610 174.278 174.900 -0.020 0.000 1.208 15 G CA 0.238 45.327 45.100 -0.018 0.000 0.856 15 G HN 0.453 nan 8.290 nan 0.000 0.500 16 Q N 0.198 119.980 119.800 -0.031 0.000 2.973 16 Q HA 0.387 4.727 4.340 0.000 0.000 0.313 16 Q C -1.323 174.645 176.000 -0.055 0.000 0.860 16 Q CA -0.665 55.118 55.803 -0.034 0.000 0.780 16 Q CB 1.001 29.728 28.738 -0.020 0.000 1.485 16 Q HN 0.617 nan 8.270 nan 0.000 0.453 17 S N 1.208 116.871 115.700 -0.062 0.000 2.566 17 S HA 0.805 5.275 4.470 0.000 0.000 0.298 17 S C -0.794 173.754 174.600 -0.087 0.000 1.083 17 S CA -0.756 57.391 58.200 -0.089 0.000 0.978 17 S CB 1.784 64.927 63.200 -0.094 0.000 1.073 17 S HN 0.546 nan 8.310 nan 0.000 0.491 18 I N 0.059 120.559 120.570 -0.117 0.000 2.865 18 I HA 0.761 4.931 4.170 0.000 0.000 0.302 18 I C -1.292 174.727 176.117 -0.164 0.000 1.140 18 I CA -0.205 61.022 61.300 -0.122 0.000 1.021 18 I CB 1.646 39.584 38.000 -0.103 0.000 1.233 18 I HN 0.620 nan 8.210 nan 0.000 0.427 19 T N 4.675 119.142 114.554 -0.145 0.000 2.909 19 T HA 0.661 5.011 4.350 0.000 0.000 0.299 19 T C -0.915 173.711 174.700 -0.123 0.000 1.073 19 T CA -0.257 61.749 62.100 -0.155 0.000 0.999 19 T CB 2.305 71.109 68.868 -0.105 0.000 1.098 19 T HN 0.642 nan 8.240 nan 0.000 0.477 20 V N 1.580 121.417 119.914 -0.128 0.000 3.139 20 V HA 1.001 5.121 4.120 0.000 0.000 0.310 20 V C -0.784 175.359 176.094 0.081 0.000 1.260 20 V CA -0.210 62.093 62.300 0.005 0.000 1.064 20 V CB 2.295 34.163 31.823 0.074 0.000 1.160 20 V HN 0.974 nan 8.190 nan 0.000 0.470 21 S N -0.159 115.659 115.700 0.196 0.000 2.625 21 S HA 0.797 5.267 4.470 0.000 0.000 0.271 21 S C -1.567 173.192 174.600 0.264 0.000 1.161 21 S CA -0.255 58.066 58.200 0.201 0.000 0.820 21 S CB 1.477 64.746 63.200 0.115 0.000 1.137 21 S HN 1.290 nan 8.310 nan 0.000 0.470 22 C N 1.251 120.662 119.300 0.184 0.000 3.199 22 C HA 0.936 5.396 4.460 0.000 0.000 0.392 22 C C -0.622 174.417 174.990 0.082 0.000 1.050 22 C CA -0.249 58.833 59.018 0.106 0.000 1.222 22 C CB 0.588 28.359 27.740 0.051 0.000 1.595 22 C HN 1.473 nan 8.230 nan 0.000 0.560 23 A N 1.554 124.407 122.820 0.054 0.000 2.547 23 A HA 0.932 5.252 4.320 0.000 0.000 0.298 23 A C -0.465 177.136 177.584 0.028 0.000 1.062 23 A CA 0.419 52.483 52.037 0.045 0.000 0.748 23 A CB 0.916 19.940 19.000 0.040 0.000 1.288 23 A HN 1.865 nan 8.150 nan 0.000 0.396 24 G N 0.460 109.279 108.800 0.032 0.000 3.183 24 G HA2 0.600 4.560 3.960 0.000 0.000 0.247 24 G HA3 0.600 4.560 3.960 0.000 0.000 0.247 24 G C -0.792 174.110 174.900 0.004 0.000 1.211 24 G CA -0.525 44.585 45.100 0.017 0.000 0.835 24 G HN 0.758 nan 8.290 nan 0.000 0.604 25 H N 0.652 119.746 119.070 0.039 0.000 2.615 25 H HA 0.212 4.768 4.556 0.000 0.000 0.363 25 H C 1.775 177.125 175.328 0.036 0.000 1.148 25 H CA 0.722 56.790 56.048 0.034 0.000 1.401 25 H CB 1.427 31.207 29.762 0.030 0.000 1.461 25 H HN 0.713 nan 8.280 nan 0.000 0.588 26 T N 1.394 116.087 114.554 0.231 0.000 2.265 26 T HA -0.279 4.071 4.350 0.000 0.000 0.133 26 T C 1.470 176.235 174.700 0.108 0.000 1.962 26 T CA 1.640 63.823 62.100 0.138 0.000 1.112 26 T CB -0.926 68.028 68.868 0.143 0.000 0.869 26 T HN 0.785 nan 8.240 nan 0.000 0.363 27 S N 1.622 117.360 115.700 0.064 0.000 4.101 27 S HA -0.350 4.120 4.470 0.000 0.000 0.538 27 S C 1.204 175.838 174.600 0.057 0.000 1.093 27 S CA 1.344 59.561 58.200 0.028 0.000 3.504 27 S CB -1.849 61.339 63.200 -0.020 0.000 2.218 27 S HN 0.811 nan 8.310 nan 0.000 0.541 28 D N 0.858 121.298 120.400 0.066 0.000 2.248 28 D HA -0.179 4.461 4.640 0.000 0.000 0.245 28 D C 2.167 178.526 176.300 0.099 0.000 1.217 28 D CA 1.960 56.015 54.000 0.092 0.000 1.039 28 D CB -0.714 40.148 40.800 0.104 0.000 1.615 28 D HN 0.462 nan 8.370 nan 0.000 0.568 29 V N 0.834 120.815 119.914 0.111 0.000 2.277 29 V HA -0.321 3.800 4.120 0.000 0.000 0.253 29 V C 1.980 178.123 176.094 0.081 0.000 1.067 29 V CA 3.342 65.700 62.300 0.097 0.000 1.047 29 V CB -0.655 31.225 31.823 0.095 0.000 0.649 29 V HN 0.406 nan 8.190 nan 0.000 0.447 30 A N -1.146 121.722 122.820 0.079 0.000 1.997 30 A HA 0.124 4.444 4.320 0.000 0.000 0.212 30 A C 1.161 178.776 177.584 0.053 0.000 1.178 30 A CA 0.841 52.916 52.037 0.063 0.000 0.698 30 A CB -0.302 18.736 19.000 0.063 0.000 0.842 30 A HN 0.605 nan 8.150 nan 0.000 0.458 31 D N 0.865 121.298 120.400 0.054 0.000 2.522 31 D HA 0.468 5.108 4.640 0.000 0.000 0.218 31 D C -0.150 176.177 176.300 0.047 0.000 1.149 31 D CA 1.227 55.253 54.000 0.043 0.000 0.981 31 D CB 0.096 40.918 40.800 0.037 0.000 1.041 31 D HN 0.364 nan 8.370 nan 0.000 0.518 32 S N 2.457 118.183 115.700 0.043 0.000 2.920 32 S HA -0.069 4.401 4.470 0.000 0.000 0.451 32 S C -1.920 172.707 174.600 0.044 0.000 0.625 32 S CA -0.989 57.236 58.200 0.042 0.000 1.404 32 S CB -0.413 62.819 63.200 0.053 0.000 1.597 32 S HN 0.236 nan 8.310 nan 0.000 0.428 33 N N 1.444 120.164 118.700 0.034 0.000 2.372 33 N HA 0.722 5.462 4.740 0.000 0.000 0.285 33 N C -1.356 174.168 175.510 0.022 0.000 1.008 33 N CA -0.558 52.514 53.050 0.036 0.000 0.880 33 N CB 1.600 40.107 38.487 0.034 0.000 1.239 33 N HN 0.695 nan 8.380 nan 0.000 0.484 34 S N 1.427 117.152 115.700 0.042 0.000 2.583 34 S HA 0.640 5.110 4.470 0.000 0.000 0.294 34 S C -1.900 172.752 174.600 0.087 0.000 1.121 34 S CA -0.604 57.622 58.200 0.043 0.000 0.910 34 S CB 0.215 63.451 63.200 0.060 0.000 1.102 34 S HN 0.587 nan 8.310 nan 0.000 0.451 35 I N 0.299 120.919 120.570 0.084 0.000 1.698 35 I HA 0.492 4.662 4.170 0.000 0.000 0.316 35 I C -0.999 175.119 176.117 0.001 0.000 3.024 35 I CA -0.758 60.569 61.300 0.045 0.000 1.026 35 I CB -0.085 37.948 38.000 0.056 0.000 2.404 35 I HN 0.625 nan 8.210 nan 0.000 0.680 36 S N 3.468 119.097 115.700 -0.120 0.000 2.584 36 S HA 0.675 5.146 4.470 0.000 0.000 0.282 36 S C -1.910 172.382 174.600 -0.514 0.000 1.138 36 S CA -0.543 57.526 58.200 -0.218 0.000 0.987 36 S CB 0.322 63.394 63.200 -0.214 0.000 1.137 36 S HN 0.844 nan 8.310 nan 0.000 0.457 37 W N 3.686 124.692 121.300 -0.490 0.000 2.303 37 W HA 0.729 5.389 4.660 0.000 0.000 0.334 37 W C -0.514 175.651 176.519 -0.589 0.000 1.197 37 W CA -0.489 56.599 57.345 -0.429 0.000 1.262 37 W CB 0.753 30.129 29.460 -0.141 0.000 1.153 37 W HN 0.535 nan 8.180 nan 0.000 0.596 38 F N 0.924 121.004 119.950 0.216 0.000 2.540 38 F HA 0.253 4.780 4.527 0.000 0.000 0.317 38 F C 0.065 175.864 175.800 -0.002 0.000 1.104 38 F CA -1.609 56.428 58.000 0.062 0.000 0.913 38 F CB 1.591 40.616 39.000 0.042 0.000 1.170 38 F HN 0.133 nan 8.300 nan 0.000 0.450 39 Q N 2.973 122.818 119.800 0.076 0.000 2.294 39 Q HA 0.327 4.667 4.340 0.000 0.000 0.257 39 Q C -0.970 174.909 176.000 -0.202 0.000 0.955 39 Q CA -0.109 55.531 55.803 -0.272 0.000 0.936 39 Q CB 1.050 29.627 28.738 -0.268 0.000 1.188 39 Q HN 0.700 nan 8.270 nan 0.000 0.420 40 Q N 3.834 123.427 119.800 -0.345 0.000 2.365 40 Q HA 0.404 4.744 4.340 0.000 0.000 0.269 40 Q C -1.542 174.324 176.000 -0.224 0.000 1.061 40 Q CA -0.805 54.868 55.803 -0.217 0.000 0.816 40 Q CB 1.181 29.914 28.738 -0.008 0.000 1.325 40 Q HN 0.951 nan 8.270 nan 0.000 0.446 41 H N 1.214 120.208 119.070 -0.126 0.000 2.930 41 H HA 0.371 4.927 4.556 0.000 0.000 0.371 41 H C -2.660 172.644 175.328 -0.040 0.000 1.169 41 H CA -2.009 53.975 56.048 -0.106 0.000 1.157 41 H CB 1.677 31.373 29.762 -0.111 0.000 1.789 41 H HN 0.551 nan 8.280 nan 0.000 0.547 42 P HA -0.273 nan 4.420 nan 0.000 0.016 42 P C -0.798 176.547 177.300 0.076 0.000 0.572 42 P CA 1.771 64.936 63.100 0.108 0.000 1.031 42 P CB -1.484 30.288 31.700 0.119 0.000 1.899 43 D N -2.688 117.740 120.400 0.047 0.000 3.729 43 D HA -0.172 4.468 4.640 0.000 0.000 0.242 43 D C -0.338 175.952 176.300 -0.016 0.000 1.091 43 D CA 0.930 54.941 54.000 0.018 0.000 1.096 43 D CB -1.401 39.410 40.800 0.018 0.000 0.901 43 D HN 0.476 nan 8.370 nan 0.000 0.416 44 K N -0.181 120.176 120.400 -0.072 0.000 2.522 44 K HA 0.793 5.114 4.320 0.000 0.000 0.275 44 K C -1.029 175.502 176.600 -0.114 0.000 1.006 44 K CA -0.852 55.365 56.287 -0.116 0.000 0.890 44 K CB 1.867 34.260 32.500 -0.179 0.000 1.475 44 K HN 0.393 nan 8.250 nan 0.000 0.441 45 A N 3.215 125.968 122.820 -0.112 0.000 2.396 45 A HA 0.347 4.668 4.320 0.000 0.000 0.279 45 A C -2.261 175.233 177.584 -0.150 0.000 1.165 45 A CA -0.959 51.011 52.037 -0.113 0.000 0.824 45 A CB -0.481 18.459 19.000 -0.100 0.000 1.100 45 A HN 0.380 nan 8.150 nan 0.000 0.516 46 P HA -0.071 nan 4.420 nan 0.000 0.274 46 P C 0.412 177.618 177.300 -0.157 0.000 1.224 46 P CA 0.492 63.498 63.100 -0.158 0.000 0.803 46 P CB 0.465 32.045 31.700 -0.199 0.000 0.876 47 K N -0.188 120.169 120.400 -0.071 0.000 2.264 47 K HA 0.654 4.974 4.320 0.000 0.000 0.272 47 K C -0.872 175.848 176.600 0.201 0.000 1.003 47 K CA -0.647 55.638 56.287 -0.003 0.000 1.266 47 K CB 0.128 32.603 32.500 -0.042 0.000 1.820 47 K HN 0.140 nan 8.250 nan 0.000 0.818 48 L N 1.964 123.280 121.223 0.156 0.000 2.555 48 L HA 0.233 4.573 4.340 0.000 0.000 0.264 48 L C -0.790 176.110 176.870 0.049 0.000 0.972 48 L CA -0.044 54.910 54.840 0.190 0.000 0.876 48 L CB 1.338 43.491 42.059 0.156 0.000 1.216 48 L HN 0.509 nan 8.230 nan 0.000 0.415 49 L N 4.821 126.047 121.223 0.006 0.000 2.189 49 L HA 0.358 4.698 4.340 0.000 0.000 0.199 49 L C 0.731 177.587 176.870 -0.024 0.000 1.074 49 L CA 1.199 55.991 54.840 -0.080 0.000 0.783 49 L CB 0.031 42.002 42.059 -0.147 0.000 0.955 49 L HN 0.632 nan 8.230 nan 0.000 0.460 50 I N -2.722 117.837 120.570 -0.019 0.000 2.525 50 I HA 0.330 4.500 4.170 0.000 0.000 0.301 50 I C -0.956 175.103 176.117 -0.097 0.000 0.992 50 I CA -0.848 60.413 61.300 -0.065 0.000 1.162 50 I CB 1.794 39.767 38.000 -0.045 0.000 1.332 50 I HN 0.246 nan 8.210 nan 0.000 0.458 51 Y N 4.777 124.898 120.300 -0.298 0.000 2.490 51 Y HA 0.783 5.333 4.550 0.000 0.000 0.346 51 Y C 0.086 175.557 175.900 -0.715 0.000 1.023 51 Y CA -0.552 57.305 58.100 -0.405 0.000 1.142 51 Y CB 0.482 38.738 38.460 -0.341 0.000 1.126 51 Y HN 1.043 nan 8.280 nan 0.000 0.647 52 A N -0.173 122.373 122.820 -0.457 0.000 4.066 52 A HA 0.110 4.430 4.320 0.000 0.000 0.179 52 A C 0.673 178.216 177.584 -0.068 0.000 1.062 52 A CA 0.608 52.475 52.037 -0.283 0.000 1.866 52 A CB -1.734 17.048 19.000 -0.364 0.000 0.633 52 A HN 1.876 nan 8.150 nan 0.000 0.649 53 V N -2.155 117.675 119.914 -0.139 0.000 0.670 53 V HA -0.216 3.904 4.120 0.000 0.000 0.092 53 V C 1.236 177.364 176.094 0.056 0.000 1.095 53 V CA 2.414 64.719 62.300 0.007 0.000 3.166 53 V CB -1.277 30.590 31.823 0.074 0.000 0.361 53 V HN 1.202 nan 8.190 nan 0.000 0.339 54 T N 3.447 118.124 114.554 0.205 0.000 3.438 54 T HA 0.216 4.566 4.350 0.000 0.000 0.263 54 T C -0.209 174.703 174.700 0.354 0.000 1.199 54 T CA 1.473 63.686 62.100 0.189 0.000 1.019 54 T CB -1.480 67.417 68.868 0.050 0.000 0.942 54 T HN 0.698 nan 8.240 nan 0.000 0.562 55 F N -0.842 118.926 119.950 -0.303 0.000 2.591 55 F HA 0.671 5.198 4.527 0.000 0.000 0.309 55 F C -0.340 175.262 175.800 -0.330 0.000 1.098 55 F CA -2.061 55.723 58.000 -0.360 0.000 0.937 55 F CB 1.464 40.196 39.000 -0.446 0.000 1.250 55 F HN -0.380 nan 8.300 nan 0.000 0.447 56 R N 1.646 122.172 120.500 0.044 0.000 2.349 56 R HA 0.376 4.716 4.340 0.000 0.000 0.299 56 R C -2.777 173.706 176.300 0.306 0.000 1.027 56 R CA -1.876 54.297 56.100 0.121 0.000 0.958 56 R CB 0.569 30.954 30.300 0.142 0.000 1.047 56 R HN 0.283 nan 8.270 nan 0.000 0.468 57 P HA -0.050 nan 4.420 nan 0.000 0.263 57 P C -0.200 177.176 177.300 0.127 0.000 1.276 57 P CA 0.003 63.240 63.100 0.230 0.000 0.986 57 P CB 0.210 31.978 31.700 0.114 0.000 1.105 58 S N 2.678 118.459 115.700 0.134 0.000 2.691 58 S HA 0.011 4.481 4.470 0.000 0.000 0.320 58 S C 1.311 175.954 174.600 0.071 0.000 1.241 58 S CA 0.524 58.787 58.200 0.105 0.000 1.028 58 S CB -0.727 62.522 63.200 0.082 0.000 0.726 58 S HN 0.921 nan 8.310 nan 0.000 0.488 59 G N 1.910 110.755 108.800 0.074 0.000 2.160 59 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 59 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 59 G C -0.185 174.764 174.900 0.081 0.000 1.022 59 G CA 0.189 45.328 45.100 0.065 0.000 0.741 59 G HN 1.611 nan 8.290 nan 0.000 0.508 60 I N 0.868 121.502 120.570 0.107 0.000 2.411 60 I HA 0.469 4.639 4.170 0.000 0.000 0.284 60 I C -1.879 174.347 176.117 0.182 0.000 1.012 60 I CA -2.745 58.641 61.300 0.144 0.000 1.119 60 I CB 1.622 39.701 38.000 0.131 0.000 1.261 60 I HN -0.097 nan 8.210 nan 0.000 0.448 61 P HA -0.132 nan 4.420 nan 0.000 0.261 61 P C -0.285 177.115 177.300 0.166 0.000 1.158 61 P CA -0.055 63.147 63.100 0.170 0.000 0.758 61 P CB 0.297 32.114 31.700 0.196 0.000 0.763 62 L N 4.250 125.519 121.223 0.078 0.000 2.437 62 L HA 0.141 4.481 4.340 0.000 0.000 0.243 62 L C 1.336 178.178 176.870 -0.046 0.000 1.346 62 L CA 0.415 55.283 54.840 0.047 0.000 1.233 62 L CB -0.798 41.284 42.059 0.039 0.000 1.436 62 L HN 0.313 nan 8.230 nan 0.000 0.416 63 R N 0.356 120.758 120.500 -0.162 0.000 2.167 63 R HA 0.251 4.591 4.340 0.000 0.000 0.195 63 R C 0.032 176.166 176.300 -0.276 0.000 1.027 63 R CA -0.411 55.501 56.100 -0.312 0.000 1.114 63 R CB -0.507 29.504 30.300 -0.481 0.000 1.075 63 R HN 0.258 nan 8.270 nan 0.000 0.538 64 F N 3.796 123.714 119.950 -0.054 0.000 2.612 64 F HA 0.081 4.608 4.527 0.000 0.000 0.389 64 F C 0.756 176.488 175.800 -0.113 0.000 1.055 64 F CA 0.359 58.301 58.000 -0.096 0.000 1.232 64 F CB 0.452 39.424 39.000 -0.046 0.000 1.044 64 F HN 0.219 nan 8.300 nan 0.000 0.560 65 S N 1.326 117.020 115.700 -0.009 0.000 2.550 65 S HA 0.871 5.341 4.470 0.000 0.000 0.270 65 S C -0.630 173.894 174.600 -0.128 0.000 1.145 65 S CA -0.731 57.438 58.200 -0.051 0.000 0.852 65 S CB 1.686 64.854 63.200 -0.054 0.000 1.119 65 S HN 0.901 nan 8.310 nan 0.000 0.465 66 G N 0.178 108.925 108.800 -0.087 0.000 2.452 66 G HA2 0.641 4.601 3.960 0.000 0.000 0.324 66 G HA3 0.641 4.601 3.960 0.000 0.000 0.324 66 G C -1.046 173.840 174.900 -0.023 0.000 1.214 66 G CA -0.919 44.132 45.100 -0.081 0.000 0.947 66 G HN 1.060 nan 8.290 nan 0.000 0.478 67 S N 0.513 116.214 115.700 0.002 0.000 2.536 67 S HA 0.267 4.737 4.470 0.000 0.000 0.246 67 S C -0.513 174.111 174.600 0.040 0.000 1.077 67 S CA -1.020 57.189 58.200 0.015 0.000 1.091 67 S CB 1.157 64.349 63.200 -0.013 0.000 1.148 67 S HN 0.935 nan 8.310 nan 0.000 0.447 68 K N 0.106 120.535 120.400 0.049 0.000 2.118 68 K HA 0.704 5.024 4.320 0.000 0.000 0.267 68 K C 0.577 177.199 176.600 0.036 0.000 0.991 68 K CA -0.736 55.583 56.287 0.054 0.000 0.916 68 K CB 1.054 33.591 32.500 0.062 0.000 1.041 68 K HN 0.161 nan 8.250 nan 0.000 0.455 69 S N 0.689 116.410 115.700 0.035 0.000 2.486 69 S HA 0.166 4.636 4.470 0.000 0.000 0.220 69 S C 1.096 175.711 174.600 0.026 0.000 1.011 69 S CA 0.493 58.708 58.200 0.025 0.000 0.921 69 S CB -0.039 63.174 63.200 0.023 0.000 0.785 69 S HN 0.997 nan 8.310 nan 0.000 0.517 70 G N 0.872 109.693 108.800 0.034 0.000 3.033 70 G HA2 -0.141 3.819 3.960 0.000 0.000 0.208 70 G HA3 -0.141 3.819 3.960 0.000 0.000 0.208 70 G C 0.651 175.577 174.900 0.043 0.000 1.006 70 G CA 0.214 45.335 45.100 0.036 0.000 0.808 70 G HN 0.409 nan 8.290 nan 0.000 0.499 71 N N 0.428 119.153 118.700 0.042 0.000 2.388 71 N HA 0.266 5.006 4.740 0.000 0.000 0.176 71 N C 0.841 176.381 175.510 0.050 0.000 1.062 71 N CA 1.828 54.904 53.050 0.044 0.000 0.895 71 N CB 0.749 39.257 38.487 0.034 0.000 1.018 71 N HN 0.655 nan 8.380 nan 0.000 0.456 72 T N -3.555 111.031 114.554 0.054 0.000 2.762 72 T HA 0.799 5.149 4.350 0.000 0.000 0.301 72 T C -1.380 173.370 174.700 0.083 0.000 1.299 72 T CA -0.756 61.385 62.100 0.068 0.000 1.005 72 T CB 1.474 70.378 68.868 0.059 0.000 1.377 72 T HN -0.002 nan 8.240 nan 0.000 0.504 73 A N 0.468 123.358 122.820 0.117 0.000 2.469 73 A HA 0.944 5.264 4.320 0.000 0.000 0.299 73 A C -0.061 177.638 177.584 0.192 0.000 1.098 73 A CA -0.324 51.805 52.037 0.153 0.000 0.737 73 A CB 1.667 20.791 19.000 0.205 0.000 1.312 73 A HN 1.673 nan 8.150 nan 0.000 0.414 74 S N 0.141 115.918 115.700 0.129 0.000 2.751 74 S HA 0.911 5.381 4.470 0.000 0.000 0.310 74 S C -0.978 173.544 174.600 -0.131 0.000 1.128 74 S CA -0.274 57.951 58.200 0.041 0.000 0.931 74 S CB 1.462 64.651 63.200 -0.017 0.000 1.177 74 S HN 2.129 nan 8.310 nan 0.000 0.530 75 L N 1.061 122.121 121.223 -0.272 0.000 2.591 75 L HA 0.720 5.060 4.340 0.000 0.000 0.257 75 L C -1.187 175.484 176.870 -0.332 0.000 0.935 75 L CA -0.064 54.501 54.840 -0.459 0.000 0.873 75 L CB 1.862 43.301 42.059 -1.033 0.000 1.397 75 L HN 0.977 nan 8.230 nan 0.000 0.414 76 T N 3.326 117.735 114.554 -0.243 0.000 2.893 76 T HA 0.736 5.086 4.350 0.000 0.000 0.293 76 T C -1.004 173.590 174.700 -0.177 0.000 1.027 76 T CA -0.433 61.554 62.100 -0.188 0.000 0.988 76 T CB 1.374 70.158 68.868 -0.140 0.000 1.043 76 T HN 0.929 nan 8.240 nan 0.000 0.461 77 I N 2.027 122.468 120.570 -0.216 0.000 2.439 77 I HA 0.672 4.843 4.170 0.000 0.000 0.285 77 I C -0.211 175.742 176.117 -0.274 0.000 1.021 77 I CA -0.482 60.595 61.300 -0.372 0.000 1.091 77 I CB 2.142 39.885 38.000 -0.429 0.000 1.242 77 I HN 0.570 nan 8.210 nan 0.000 0.439 78 S N 5.699 121.229 115.700 -0.282 0.000 2.835 78 S HA 0.780 5.251 4.470 0.000 0.000 0.286 78 S C 0.247 174.747 174.600 -0.167 0.000 1.194 78 S CA 0.305 58.396 58.200 -0.181 0.000 1.031 78 S CB -0.644 62.470 63.200 -0.143 0.000 1.216 78 S HN 1.915 nan 8.310 nan 0.000 0.502 79 G N 4.873 113.591 108.800 -0.137 0.000 2.594 79 G HA2 -0.017 3.943 3.960 0.000 0.000 0.422 79 G HA3 -0.017 3.943 3.960 0.000 0.000 0.422 79 G C -0.483 174.364 174.900 -0.090 0.000 1.190 79 G CA -0.798 44.243 45.100 -0.098 0.000 1.234 79 G HN 0.657 nan 8.290 nan 0.000 0.584 80 L N 1.240 122.427 121.223 -0.059 0.000 2.332 80 L HA 0.722 5.062 4.340 0.000 0.000 0.219 80 L C 1.026 177.889 176.870 -0.011 0.000 1.199 80 L CA 0.381 55.203 54.840 -0.030 0.000 0.830 80 L CB 0.843 42.894 42.059 -0.013 0.000 1.192 80 L HN 1.006 nan 8.230 nan 0.000 0.571 81 L N -2.015 119.218 121.223 0.017 0.000 3.153 81 L HA 0.143 4.483 4.340 0.000 0.000 0.265 81 L C -2.551 174.340 176.870 0.035 0.000 0.964 81 L CA -0.940 53.913 54.840 0.023 0.000 1.048 81 L CB 0.946 43.014 42.059 0.014 0.000 1.543 81 L HN 0.212 nan 8.230 nan 0.000 0.395 82 P HA -0.047 nan 4.420 nan 0.000 0.212 82 P C 0.278 177.570 177.300 -0.013 0.000 1.179 82 P CA 1.531 64.636 63.100 0.008 0.000 0.898 82 P CB -0.446 31.255 31.700 0.003 0.000 0.775 83 D N -0.349 120.043 120.400 -0.014 0.000 2.621 83 D HA -0.084 4.556 4.640 0.000 0.000 0.261 83 D C 0.032 176.333 176.300 0.002 0.000 1.324 83 D CA 0.460 54.431 54.000 -0.049 0.000 0.965 83 D CB -1.131 39.665 40.800 -0.006 0.000 1.061 83 D HN 0.137 nan 8.370 nan 0.000 0.471 84 D N -0.731 119.687 120.400 0.030 0.000 2.502 84 D HA 0.036 4.676 4.640 0.000 0.000 0.232 84 D C -0.035 176.366 176.300 0.168 0.000 1.137 84 D CA -0.288 53.808 54.000 0.159 0.000 0.827 84 D CB 0.232 41.165 40.800 0.221 0.000 1.141 84 D HN 0.252 nan 8.370 nan 0.000 0.517 85 E N 0.268 120.501 120.200 0.056 0.000 2.376 85 E HA 0.428 4.778 4.350 0.000 0.000 0.266 85 E C 0.215 176.823 176.600 0.013 0.000 1.009 85 E CA -0.032 56.405 56.400 0.062 0.000 0.902 85 E CB 0.867 30.576 29.700 0.015 0.000 0.972 85 E HN 0.140 nan 8.360 nan 0.000 0.439 86 A N 3.990 126.832 122.820 0.036 0.000 1.634 86 A HA 0.301 4.621 4.320 0.000 0.000 0.133 86 A C -0.869 176.650 177.584 -0.109 0.000 1.478 86 A CA -0.008 51.993 52.037 -0.060 0.000 2.214 86 A CB 0.700 19.448 19.000 -0.421 0.000 2.224 86 A HN 0.625 nan 8.150 nan 0.000 1.292 87 D N -1.033 119.243 120.400 -0.206 0.000 3.385 87 D HA -0.006 4.634 4.640 0.000 0.000 0.128 87 D C -1.923 173.976 176.300 -0.668 0.000 0.834 87 D CA 0.164 53.990 54.000 -0.289 0.000 1.906 87 D CB -1.002 39.657 40.800 -0.236 0.000 1.914 87 D HN 0.354 nan 8.370 nan 0.000 0.878 88 Y N 1.549 121.628 120.300 -0.368 0.000 2.320 88 Y HA 0.559 5.109 4.550 0.000 0.000 0.334 88 Y C 0.690 176.399 175.900 -0.318 0.000 1.055 88 Y CA -0.500 57.543 58.100 -0.096 0.000 1.143 88 Y CB 1.086 39.846 38.460 0.501 0.000 1.193 88 Y HN 0.113 nan 8.280 nan 0.000 0.477 89 F N 1.785 121.853 119.950 0.195 0.000 2.492 89 F HA 0.617 5.144 4.527 0.000 0.000 0.327 89 F C -0.445 175.061 175.800 -0.490 0.000 1.079 89 F CA -0.875 57.107 58.000 -0.029 0.000 0.967 89 F CB 1.460 40.663 39.000 0.339 0.000 1.169 89 F HN 0.348 nan 8.300 nan 0.000 0.472 90 C N 4.690 123.838 119.300 -0.254 0.000 2.397 90 C HA 0.619 5.079 4.460 0.000 0.000 0.325 90 C C -0.337 174.451 174.990 -0.337 0.000 1.201 90 C CA -1.070 57.567 59.018 -0.635 0.000 1.377 90 C CB 0.971 28.012 27.740 -1.165 0.000 2.038 90 C HN 0.700 nan 8.230 nan 0.000 0.457 91 M N 1.570 120.925 119.600 -0.408 0.000 2.253 91 M HA 0.577 5.057 4.480 0.000 0.000 0.314 91 M C -0.377 175.972 176.300 0.082 0.000 1.019 91 M CA 0.199 55.414 55.300 -0.141 0.000 0.932 91 M CB 1.324 33.754 32.600 -0.283 0.000 1.606 91 M HN 0.588 nan 8.290 nan 0.000 0.430 92 S N 2.905 118.720 115.700 0.191 0.000 2.634 92 S HA 0.523 4.993 4.470 0.000 0.000 0.261 92 S C -0.222 174.713 174.600 0.558 0.000 1.271 92 S CA -0.497 57.866 58.200 0.271 0.000 0.985 92 S CB 0.284 63.602 63.200 0.198 0.000 0.968 92 S HN 0.762 nan 8.310 nan 0.000 0.568 93 Y N -0.462 119.897 120.300 0.098 0.000 2.645 93 Y HA 0.891 5.441 4.550 0.000 0.000 0.341 93 Y C -0.666 175.116 175.900 -0.197 0.000 1.234 93 Y CA -1.962 55.833 58.100 -0.507 0.000 1.352 93 Y CB -0.304 37.412 38.460 -1.241 0.000 1.556 93 Y HN 0.597 nan 8.280 nan 0.000 0.607 94 L N -0.640 120.198 121.223 -0.640 0.000 3.041 94 L HA 0.221 4.561 4.340 0.000 0.000 0.278 94 L C -0.169 176.330 176.870 -0.618 0.000 1.051 94 L CA -0.606 53.929 54.840 -0.508 0.000 0.957 94 L CB 1.845 43.825 42.059 -0.131 0.000 1.538 94 L HN 0.770 nan 8.230 nan 0.000 0.393 95 S N 0.859 116.346 115.700 -0.355 0.000 3.279 95 S HA -0.082 4.388 4.470 0.000 0.000 0.206 95 S C 0.099 174.572 174.600 -0.212 0.000 0.737 95 S CA 0.958 59.007 58.200 -0.252 0.000 1.587 95 S CB -1.190 61.926 63.200 -0.139 0.000 1.385 95 S HN 0.728 nan 8.310 nan 0.000 0.556 96 D N -0.557 119.657 120.400 -0.312 0.000 2.837 96 D HA -0.241 4.399 4.640 0.000 0.000 0.195 96 D C 0.554 176.793 176.300 -0.101 0.000 1.033 96 D CA 1.653 55.546 54.000 -0.179 0.000 1.021 96 D CB -1.773 38.954 40.800 -0.122 0.000 1.101 96 D HN 1.286 nan 8.370 nan 0.000 0.431 97 A N -1.668 121.091 122.820 -0.102 0.000 2.370 97 A HA 0.398 4.718 4.320 0.000 0.000 0.219 97 A C 0.277 177.851 177.584 -0.017 0.000 2.776 97 A CA 0.666 52.687 52.037 -0.025 0.000 1.633 97 A CB -0.052 18.934 19.000 -0.023 0.000 0.390 97 A HN 0.233 nan 8.150 nan 0.000 0.611 98 S N -1.051 114.613 115.700 -0.059 0.000 2.786 98 S HA 0.967 5.437 4.470 0.000 0.000 0.302 98 S C -1.293 173.375 174.600 0.113 0.000 1.080 98 S CA -0.257 57.953 58.200 0.016 0.000 0.925 98 S CB 1.121 64.316 63.200 -0.007 0.000 1.325 98 S HN 1.344 nan 8.310 nan 0.000 0.576 99 F N 0.657 120.626 119.950 0.031 0.000 2.943 99 F HA 0.162 4.689 4.527 0.000 0.000 0.241 99 F C -1.234 174.664 175.800 0.164 0.000 0.800 99 F CA -0.644 57.421 58.000 0.107 0.000 1.363 99 F CB -0.795 38.290 39.000 0.142 0.000 1.421 99 F HN 0.385 nan 8.300 nan 0.000 0.851 100 V N 2.057 122.266 119.914 0.492 0.000 2.680 100 V HA 0.845 4.965 4.120 0.000 0.000 0.309 100 V C -0.668 175.599 176.094 0.289 0.000 1.052 100 V CA -0.796 61.697 62.300 0.321 0.000 0.908 100 V CB 2.255 34.197 31.823 0.199 0.000 1.001 100 V HN 0.327 nan 8.190 nan 0.000 0.431 101 F N 1.676 121.615 119.950 -0.017 0.000 2.458 101 F HA 0.864 5.391 4.527 0.000 0.000 0.330 101 F C 0.933 176.691 175.800 -0.070 0.000 1.082 101 F CA -1.386 56.570 58.000 -0.074 0.000 0.995 101 F CB 1.837 40.767 39.000 -0.117 0.000 1.170 101 F HN 0.830 nan 8.300 nan 0.000 0.478 102 G N 0.858 109.743 108.800 0.141 0.000 2.522 102 G HA2 0.469 4.429 3.960 0.000 0.000 0.318 102 G HA3 0.469 4.429 3.960 0.000 0.000 0.318 102 G C 0.249 175.211 174.900 0.102 0.000 1.192 102 G CA -0.006 45.126 45.100 0.054 0.000 0.988 102 G HN 0.684 nan 8.290 nan 0.000 0.480 103 S N 0.968 116.720 115.700 0.087 0.000 4.159 103 S HA -0.198 4.272 4.470 0.000 0.000 0.538 103 S C 1.298 176.106 174.600 0.347 0.000 1.816 103 S CA 2.487 60.768 58.200 0.136 0.000 4.197 103 S CB -1.299 61.964 63.200 0.104 0.000 0.648 103 S HN 2.498 nan 8.310 nan 0.000 0.454 104 G N -2.019 106.993 108.800 0.353 0.000 2.361 104 G HA2 0.444 4.404 3.960 0.000 0.000 0.305 104 G HA3 0.444 4.404 3.960 0.000 0.000 0.305 104 G C -0.307 174.700 174.900 0.177 0.000 1.367 104 G CA 0.723 46.022 45.100 0.332 0.000 0.951 104 G HN 0.878 nan 8.290 nan 0.000 0.615 105 T N -1.168 113.483 114.554 0.161 0.000 3.482 105 T HA 0.571 4.921 4.350 0.000 0.000 0.195 105 T C 0.049 174.836 174.700 0.145 0.000 0.940 105 T CA 1.841 64.041 62.100 0.167 0.000 1.044 105 T CB -0.277 68.722 68.868 0.219 0.000 1.209 105 T HN 1.704 nan 8.240 nan 0.000 0.318 106 K N -0.202 120.355 120.400 0.263 0.000 10.642 106 K HA 0.155 4.475 4.320 0.000 0.000 1.164 106 K C -1.690 175.037 176.600 0.212 0.000 2.521 106 K CA 0.579 56.997 56.287 0.218 0.000 0.818 106 K CB -0.797 31.745 32.500 0.070 0.000 1.353 106 K HN 0.474 nan 8.250 nan 0.000 0.437 107 V N 0.197 120.230 119.914 0.199 0.000 3.130 107 V HA 0.957 5.077 4.120 0.000 0.000 0.308 107 V C -1.651 174.498 176.094 0.092 0.000 1.413 107 V CA 0.671 63.048 62.300 0.130 0.000 1.053 107 V CB 2.417 34.313 31.823 0.121 0.000 1.075 107 V HN 1.156 nan 8.190 nan 0.000 0.465 108 T N -0.070 114.532 114.554 0.080 0.000 2.840 108 T HA 0.721 5.071 4.350 0.000 0.000 0.317 108 T C -1.135 173.614 174.700 0.082 0.000 1.401 108 T CA -0.435 61.716 62.100 0.085 0.000 1.028 108 T CB 1.682 70.622 68.868 0.120 0.000 1.317 108 T HN 1.286 nan 8.240 nan 0.000 0.495 109 V N 1.657 121.622 119.914 0.085 0.000 5.549 109 V HA 0.249 4.369 4.120 0.000 0.000 0.430 109 V C -0.786 175.342 176.094 0.056 0.000 1.357 109 V CA -0.217 62.121 62.300 0.064 0.000 2.341 109 V CB 0.391 32.241 31.823 0.044 0.000 0.200 109 V HN 0.913 nan 8.190 nan 0.000 0.478 110 L N 1.370 122.635 121.223 0.069 0.000 3.119 110 L HA 0.681 5.021 4.340 0.000 0.000 0.223 110 L C -0.280 176.614 176.870 0.041 0.000 1.878 110 L CA -0.466 54.405 54.840 0.052 0.000 2.294 110 L CB 1.089 43.181 42.059 0.056 0.000 2.194 110 L HN 0.385 nan 8.230 nan 0.000 0.610 111 R N 0.941 121.467 120.500 0.043 0.000 2.229 111 R HA 0.557 4.897 4.340 0.000 0.000 0.332 111 R C -1.577 174.750 176.300 0.044 0.000 0.989 111 R CA -0.340 55.774 56.100 0.024 0.000 0.842 111 R CB 0.909 31.218 30.300 0.016 0.000 1.119 111 R HN 0.335 nan 8.270 nan 0.000 0.456 112 Q N 2.092 121.881 119.800 -0.018 0.000 2.313 112 Q HA 0.337 4.677 4.340 0.000 0.000 0.255 112 Q C -2.626 173.082 176.000 -0.486 0.000 0.944 112 Q CA -1.888 53.859 55.803 -0.094 0.000 0.881 112 Q CB 1.469 30.329 28.738 0.202 0.000 1.375 112 Q HN 0.222 nan 8.270 nan 0.000 0.422 113 P HA -0.129 nan 4.420 nan 0.000 0.271 113 P C -0.667 176.054 177.300 -0.966 0.000 1.382 113 P CA 0.264 62.882 63.100 -0.803 0.000 0.790 113 P CB 0.288 31.601 31.700 -0.644 0.000 1.380 114 K N -1.638 118.354 120.400 -0.680 0.000 2.197 114 K HA 0.461 4.781 4.320 0.000 0.000 0.256 114 K C -1.710 174.966 176.600 0.126 0.000 1.774 114 K CA -0.070 56.163 56.287 -0.090 0.000 0.780 114 K CB -0.633 31.842 32.500 -0.041 0.000 1.398 114 K HN 0.563 nan 8.250 nan 0.000 0.381 115 A N 1.417 124.414 122.820 0.295 0.000 2.564 115 A HA 0.666 4.986 4.320 0.000 0.000 0.288 115 A C -1.331 176.359 177.584 0.175 0.000 1.164 115 A CA -0.911 51.241 52.037 0.192 0.000 0.712 115 A CB 1.102 20.172 19.000 0.117 0.000 1.303 115 A HN 0.399 nan 8.150 nan 0.000 0.418 116 N N 1.314 120.055 118.700 0.069 0.000 2.419 116 N HA 0.444 5.184 4.740 0.000 0.000 0.264 116 N C -2.542 172.891 175.510 -0.129 0.000 1.031 116 N CA -0.767 52.267 53.050 -0.026 0.000 0.951 116 N CB 1.092 39.580 38.487 0.000 0.000 1.101 116 N HN 0.338 nan 8.380 nan 0.000 0.488 117 P HA 0.190 nan 4.420 nan 0.000 0.293 117 P C -0.225 176.886 177.300 -0.316 0.000 1.298 117 P CA -0.143 62.675 63.100 -0.471 0.000 0.757 117 P CB 0.592 31.699 31.700 -0.988 0.000 1.262 118 T N -0.236 114.100 114.554 -0.364 0.000 3.160 118 T HA 0.275 4.625 4.350 0.000 0.000 0.344 118 T C -0.979 173.621 174.700 -0.168 0.000 0.981 118 T CA -0.383 61.594 62.100 -0.205 0.000 1.170 118 T CB -0.212 68.569 68.868 -0.146 0.000 1.016 118 T HN 0.147 nan 8.240 nan 0.000 0.492 119 V N 5.162 124.992 119.914 -0.139 0.000 2.775 119 V HA 0.841 4.961 4.120 0.000 0.000 0.299 119 V C -0.206 175.844 176.094 -0.073 0.000 1.062 119 V CA 0.426 62.666 62.300 -0.099 0.000 1.063 119 V CB 1.385 33.144 31.823 -0.106 0.000 0.994 119 V HN 1.018 nan 8.190 nan 0.000 0.483 120 T N 4.816 119.353 114.554 -0.029 0.000 3.295 120 T HA 0.388 4.738 4.350 0.000 0.000 0.331 120 T C -1.005 173.728 174.700 0.056 0.000 1.142 120 T CA -0.499 61.579 62.100 -0.036 0.000 1.078 120 T CB 0.799 69.631 68.868 -0.061 0.000 1.150 120 T HN 0.537 nan 8.240 nan 0.000 0.465 121 L N 4.086 125.292 121.223 -0.028 0.000 2.277 121 L HA 0.585 4.925 4.340 0.000 0.000 0.284 121 L C -1.211 175.736 176.870 0.129 0.000 1.028 121 L CA -0.900 53.994 54.840 0.090 0.000 0.835 121 L CB 0.220 42.279 42.059 -0.001 0.000 1.215 121 L HN 0.612 nan 8.230 nan 0.000 0.425 122 F N 4.895 124.886 119.950 0.069 0.000 2.427 122 F HA 0.576 5.103 4.527 0.000 0.000 0.346 122 F C -1.943 173.874 175.800 0.028 0.000 1.120 122 F CA -3.341 54.681 58.000 0.036 0.000 1.033 122 F CB 0.055 39.061 39.000 0.010 0.000 1.126 122 F HN 0.254 nan 8.300 nan 0.000 0.462 123 P HA 0.348 nan 4.420 nan 0.000 0.302 123 P C -2.589 174.517 177.300 -0.324 0.000 1.393 123 P CA -0.006 63.006 63.100 -0.147 0.000 0.818 123 P CB -0.163 31.488 31.700 -0.081 0.000 1.974 124 P HA 0.272 nan 4.420 nan 0.000 0.293 124 P C -1.038 176.097 177.300 -0.276 0.000 1.303 124 P CA -0.533 62.273 63.100 -0.490 0.000 0.972 124 P CB 1.773 32.974 31.700 -0.832 0.000 1.377 125 S N -1.513 114.077 115.700 -0.183 0.000 2.664 125 S HA 0.383 4.853 4.470 0.000 0.000 0.304 125 S C 1.292 175.845 174.600 -0.078 0.000 1.099 125 S CA -0.259 57.888 58.200 -0.087 0.000 1.003 125 S CB 0.778 63.947 63.200 -0.051 0.000 1.092 125 S HN 0.322 nan 8.310 nan 0.000 0.525 126 S N 1.308 116.995 115.700 -0.022 0.000 2.392 126 S HA -0.248 4.223 4.470 0.000 0.000 0.225 126 S C 1.938 176.528 174.600 -0.016 0.000 1.041 126 S CA 2.354 60.554 58.200 0.001 0.000 1.100 126 S CB -1.062 62.149 63.200 0.017 0.000 1.029 126 S HN 1.019 nan 8.310 nan 0.000 0.424 127 E N 1.701 121.888 120.200 -0.021 0.000 2.132 127 E HA -0.281 4.069 4.350 0.000 0.000 0.218 127 E C 1.774 178.352 176.600 -0.036 0.000 1.058 127 E CA 2.210 58.595 56.400 -0.025 0.000 0.882 127 E CB -0.827 28.855 29.700 -0.030 0.000 0.774 127 E HN 0.490 nan 8.360 nan 0.000 0.467 128 E N 0.298 120.462 120.200 -0.060 0.000 2.017 128 E HA -0.123 4.227 4.350 0.000 0.000 0.193 128 E C 2.409 178.968 176.600 -0.069 0.000 0.997 128 E CA 1.436 57.789 56.400 -0.079 0.000 0.804 128 E CB -0.382 29.244 29.700 -0.122 0.000 0.757 128 E HN 0.404 nan 8.360 nan 0.000 0.448 129 L N 0.657 121.832 121.223 -0.081 0.000 2.103 129 L HA -0.229 4.111 4.340 0.000 0.000 0.215 129 L C 1.651 178.532 176.870 0.017 0.000 1.080 129 L CA 0.986 55.810 54.840 -0.027 0.000 0.764 129 L CB -0.604 41.468 42.059 0.021 0.000 0.890 129 L HN 0.125 nan 8.230 nan 0.000 0.435 130 Q N -0.194 119.611 119.800 0.008 0.000 2.381 130 Q HA 0.379 4.720 4.340 0.000 0.000 0.243 130 Q C 0.177 176.179 176.000 0.004 0.000 1.154 130 Q CA 0.750 56.560 55.803 0.013 0.000 0.899 130 Q CB 0.626 29.370 28.738 0.011 0.000 1.396 130 Q HN 0.311 nan 8.270 nan 0.000 0.485 131 A N 3.870 126.697 122.820 0.011 0.000 2.813 131 A HA -0.132 4.188 4.320 0.000 0.000 0.198 131 A C -0.321 177.269 177.584 0.011 0.000 1.278 131 A CA 0.301 52.343 52.037 0.008 0.000 1.175 131 A CB -1.723 17.276 19.000 -0.001 0.000 1.137 131 A HN 1.159 nan 8.150 nan 0.000 0.561 132 N N -1.646 117.058 118.700 0.006 0.000 4.308 132 N HA 0.426 5.166 4.740 0.000 0.000 0.168 132 N C -1.217 174.290 175.510 -0.004 0.000 1.348 132 N CA -0.019 53.037 53.050 0.010 0.000 0.882 132 N CB 0.851 39.344 38.487 0.011 0.000 1.713 132 N HN 0.663 nan 8.380 nan 0.000 0.818 133 K N 1.125 121.519 120.400 -0.010 0.000 2.994 133 K HA 0.500 4.820 4.320 0.000 0.000 0.344 133 K C -1.649 174.906 176.600 -0.077 0.000 1.242 133 K CA 0.272 56.537 56.287 -0.037 0.000 0.985 133 K CB 0.894 33.366 32.500 -0.047 0.000 1.310 133 K HN 0.666 nan 8.250 nan 0.000 0.413 134 A N 1.157 123.916 122.820 -0.102 0.000 3.671 134 A HA 0.928 5.248 4.320 0.000 0.000 0.178 134 A C 0.257 177.739 177.584 -0.171 0.000 0.921 134 A CA 0.942 52.864 52.037 -0.190 0.000 1.117 134 A CB 0.647 19.533 19.000 -0.191 0.000 1.632 134 A HN 1.246 nan 8.150 nan 0.000 0.722 135 T N -2.848 111.587 114.554 -0.197 0.000 2.595 135 T HA 0.342 4.692 4.350 0.000 0.000 0.143 135 T C -2.425 172.108 174.700 -0.278 0.000 2.475 135 T CA 0.334 62.325 62.100 -0.181 0.000 1.033 135 T CB -1.400 67.399 68.868 -0.114 0.000 2.556 135 T HN 2.352 nan 8.240 nan 0.000 0.258 136 L N -1.044 120.032 121.223 -0.244 0.000 4.631 136 L HA 0.655 4.995 4.340 0.000 0.000 0.251 136 L C -0.778 176.077 176.870 -0.024 0.000 1.055 136 L CA -0.955 53.796 54.840 -0.149 0.000 1.047 136 L CB 0.155 42.117 42.059 -0.162 0.000 1.795 136 L HN 1.014 nan 8.230 nan 0.000 0.467 137 V N 0.247 120.285 119.914 0.207 0.000 2.448 137 V HA 0.886 5.006 4.120 0.000 0.000 0.295 137 V C -0.061 176.337 176.094 0.507 0.000 1.025 137 V CA -0.331 62.146 62.300 0.294 0.000 0.859 137 V CB 1.456 33.275 31.823 -0.006 0.000 0.988 137 V HN 1.396 nan 8.190 nan 0.000 0.431 138 c N 8.401 127.376 118.600 0.625 0.000 2.321 138 c HA 0.809 5.379 4.570 0.000 0.000 0.323 138 c C -0.233 174.017 174.090 0.268 0.000 1.191 138 c CA -0.731 55.801 56.329 0.338 0.000 1.455 138 c CB -0.339 42.119 42.510 -0.086 0.000 2.083 138 c HN 1.323 nan 8.230 nan 0.000 0.442 139 L N 5.010 126.368 121.223 0.225 0.000 2.375 139 L HA 0.813 5.153 4.340 0.000 0.000 0.268 139 L C -0.623 176.295 176.870 0.079 0.000 1.058 139 L CA -0.570 54.372 54.840 0.169 0.000 0.803 139 L CB 1.165 43.334 42.059 0.183 0.000 1.212 139 L HN 0.673 nan 8.230 nan 0.000 0.451 140 I N 2.741 123.340 120.570 0.048 0.000 2.621 140 I HA 0.261 4.431 4.170 0.000 0.000 0.276 140 I C 0.240 176.151 176.117 -0.343 0.000 1.118 140 I CA -0.116 61.096 61.300 -0.146 0.000 1.159 140 I CB 1.078 39.032 38.000 -0.076 0.000 1.357 140 I HN 0.724 nan 8.210 nan 0.000 0.513 141 S N 3.093 118.646 115.700 -0.246 0.000 2.624 141 S HA 0.125 4.595 4.470 0.000 0.000 0.263 141 S C -0.181 174.240 174.600 -0.298 0.000 1.287 141 S CA -0.521 57.582 58.200 -0.161 0.000 0.990 141 S CB 0.401 63.578 63.200 -0.038 0.000 0.950 141 S HN 0.794 nan 8.310 nan 0.000 0.561 142 D N 1.024 121.413 120.400 -0.018 0.000 5.698 142 D HA -0.152 4.488 4.640 0.000 0.000 0.147 142 D C -0.112 176.201 176.300 0.022 0.000 1.063 142 D CA 1.130 55.214 54.000 0.139 0.000 0.693 142 D CB -0.811 40.065 40.800 0.126 0.000 1.316 142 D HN 0.379 nan 8.370 nan 0.000 0.740 143 F N 0.668 120.673 119.950 0.091 0.000 2.635 143 F HA 0.463 4.990 4.527 0.000 0.000 0.362 143 F C 1.319 177.245 175.800 0.210 0.000 1.182 143 F CA -1.126 56.875 58.000 0.002 0.000 1.119 143 F CB 0.209 39.149 39.000 -0.100 0.000 1.713 143 F HN 0.434 nan 8.300 nan 0.000 0.512 144 Y N -0.189 120.346 120.300 0.392 0.000 2.820 144 Y HA 0.337 4.887 4.550 0.000 0.000 0.261 144 Y C -1.993 174.117 175.900 0.349 0.000 1.123 144 Y CA -0.095 58.203 58.100 0.330 0.000 1.217 144 Y CB -0.601 37.987 38.460 0.212 0.000 1.432 144 Y HN 0.146 nan 8.280 nan 0.000 0.461 145 P HA 0.242 nan 4.420 nan 0.000 0.204 145 P C -0.268 176.589 177.300 -0.738 0.000 1.214 145 P CA 1.995 64.760 63.100 -0.557 0.000 0.902 145 P CB -0.069 31.501 31.700 -0.217 0.000 0.733 146 G N -0.462 108.145 108.800 -0.321 0.000 3.313 146 G HA2 0.243 4.203 3.960 0.000 0.000 0.563 146 G HA3 0.243 4.203 3.960 0.000 0.000 0.563 146 G C -0.134 174.344 174.900 -0.703 0.000 1.037 146 G CA -0.309 44.155 45.100 -1.061 0.000 0.848 146 G HN 0.600 nan 8.290 nan 0.000 0.416 147 A N 1.358 123.997 122.820 -0.303 0.000 2.778 147 A HA 0.653 4.973 4.320 0.000 0.000 0.249 147 A C 0.025 177.593 177.584 -0.028 0.000 1.317 147 A CA 0.261 52.195 52.037 -0.172 0.000 1.170 147 A CB 0.008 18.912 19.000 -0.161 0.000 1.341 147 A HN 2.135 nan 8.150 nan 0.000 0.785 148 V N 0.370 120.383 119.914 0.166 0.000 2.481 148 V HA 0.856 4.976 4.120 0.000 0.000 0.286 148 V C 0.587 176.802 176.094 0.201 0.000 1.042 148 V CA 0.065 62.593 62.300 0.379 0.000 0.928 148 V CB 1.131 33.343 31.823 0.648 0.000 0.986 148 V HN 0.952 nan 8.190 nan 0.000 0.462 149 T N 1.195 115.838 114.554 0.148 0.000 2.895 149 T HA 0.703 5.054 4.350 0.000 0.000 0.283 149 T C -0.584 174.184 174.700 0.113 0.000 1.014 149 T CA -0.706 61.462 62.100 0.113 0.000 1.037 149 T CB 1.826 70.742 68.868 0.081 0.000 1.006 149 T HN 0.793 nan 8.240 nan 0.000 0.468 150 V N 1.699 121.687 119.914 0.123 0.000 2.513 150 V HA 0.841 4.962 4.120 0.000 0.000 0.299 150 V C -0.327 175.855 176.094 0.146 0.000 1.035 150 V CA -0.484 61.891 62.300 0.125 0.000 0.889 150 V CB 0.937 32.874 31.823 0.190 0.000 0.988 150 V HN 1.436 nan 8.190 nan 0.000 0.440 151 A N 5.747 128.613 122.820 0.077 0.000 2.435 151 A HA 0.916 5.236 4.320 0.000 0.000 0.304 151 A C -1.975 175.667 177.584 0.096 0.000 1.064 151 A CA -0.590 51.522 52.037 0.124 0.000 0.727 151 A CB 1.394 20.432 19.000 0.065 0.000 1.284 151 A HN 0.891 nan 8.150 nan 0.000 0.415 152 W N 1.114 122.466 121.300 0.086 0.000 2.830 152 W HA 0.639 5.299 4.660 0.000 0.000 0.335 152 W C -0.598 176.005 176.519 0.140 0.000 1.043 152 W CA -0.295 57.127 57.345 0.128 0.000 1.239 152 W CB 2.107 31.645 29.460 0.131 0.000 1.378 152 W HN 0.624 nan 8.180 nan 0.000 0.456 153 K N 2.480 123.088 120.400 0.347 0.000 2.535 153 K HA 0.881 5.201 4.320 0.000 0.000 0.251 153 K C -0.988 175.704 176.600 0.153 0.000 0.942 153 K CA -1.024 55.387 56.287 0.207 0.000 0.798 153 K CB 2.426 34.993 32.500 0.112 0.000 1.267 153 K HN 0.367 nan 8.250 nan 0.000 0.434 154 A N 2.005 124.824 122.820 -0.003 0.000 2.393 154 A HA 0.603 4.923 4.320 0.000 0.000 0.306 154 A C -0.434 177.056 177.584 -0.157 0.000 1.050 154 A CA -0.442 51.442 52.037 -0.255 0.000 0.724 154 A CB 0.565 18.773 19.000 -1.321 0.000 1.248 154 A HN 0.845 nan 8.150 nan 0.000 0.424 155 D N 0.454 120.783 120.400 -0.119 0.000 3.046 155 D HA -0.208 4.433 4.640 0.000 0.000 0.210 155 D C 1.010 177.274 176.300 -0.060 0.000 1.124 155 D CA 3.211 57.157 54.000 -0.089 0.000 0.986 155 D CB -1.168 39.552 40.800 -0.133 0.000 1.118 155 D HN 1.852 nan 8.370 nan 0.000 0.416 156 G N -0.581 108.196 108.800 -0.039 0.000 4.020 156 G HA2 -0.116 3.844 3.960 0.000 0.000 0.195 156 G HA3 -0.116 3.844 3.960 0.000 0.000 0.195 156 G C 0.071 174.971 174.900 -0.001 0.000 1.819 156 G CA 0.524 45.613 45.100 -0.018 0.000 1.109 156 G HN 0.898 nan 8.290 nan 0.000 0.385 157 S N 4.648 120.344 115.700 -0.006 0.000 2.575 157 S HA 0.420 4.890 4.470 0.000 0.000 0.295 157 S C -0.990 173.643 174.600 0.055 0.000 1.267 157 S CA 0.294 58.505 58.200 0.017 0.000 1.074 157 S CB 0.698 63.903 63.200 0.007 0.000 0.829 157 S HN 0.502 nan 8.310 nan 0.000 0.497 158 P HA 0.240 nan 4.420 nan 0.000 0.272 158 P C -0.454 176.915 177.300 0.114 0.000 1.248 158 P CA -0.340 62.814 63.100 0.089 0.000 0.799 158 P CB 0.479 32.219 31.700 0.067 0.000 0.997 159 V N -0.466 119.533 119.914 0.142 0.000 3.174 159 V HA 0.250 4.371 4.120 0.000 0.000 0.280 159 V C -0.981 175.190 176.094 0.129 0.000 1.554 159 V CA -0.311 62.073 62.300 0.141 0.000 1.016 159 V CB 2.046 33.977 31.823 0.179 0.000 1.197 159 V HN 0.708 nan 8.190 nan 0.000 0.453 160 E N 2.476 122.722 120.200 0.077 0.000 2.772 160 E HA 0.278 4.628 4.350 0.000 0.000 0.123 160 E C 0.698 177.299 176.600 0.000 0.000 0.834 160 E CA 0.484 56.904 56.400 0.034 0.000 1.437 160 E CB 0.659 30.381 29.700 0.036 0.000 0.941 160 E HN 0.818 nan 8.360 nan 0.000 0.416 161 A N 0.551 123.381 122.820 0.017 0.000 1.930 161 A HA 0.067 4.387 4.320 0.000 0.000 0.217 161 A C 1.903 179.466 177.584 -0.035 0.000 1.175 161 A CA 1.658 53.698 52.037 0.005 0.000 0.627 161 A CB -0.209 18.814 19.000 0.038 0.000 0.815 161 A HN 0.254 nan 8.150 nan 0.000 0.443 162 G N -1.055 107.711 108.800 -0.056 0.000 3.651 162 G HA2 0.425 4.385 3.960 0.000 0.000 0.279 162 G HA3 0.425 4.385 3.960 0.000 0.000 0.279 162 G C -0.097 174.637 174.900 -0.277 0.000 1.024 162 G CA 0.728 45.745 45.100 -0.138 0.000 0.813 162 G HN 1.039 nan 8.290 nan 0.000 0.518 163 V N -1.810 117.942 119.914 -0.272 0.000 2.789 163 V HA 0.789 4.909 4.120 0.000 0.000 0.311 163 V C -1.485 174.393 176.094 -0.359 0.000 1.073 163 V CA -0.983 61.074 62.300 -0.406 0.000 0.921 163 V CB 2.639 34.248 31.823 -0.356 0.000 1.009 163 V HN -0.004 nan 8.190 nan 0.000 0.426 164 E N 2.524 122.394 120.200 -0.550 0.000 2.249 164 E HA 0.636 4.986 4.350 0.000 0.000 0.263 164 E C -0.626 175.912 176.600 -0.103 0.000 0.950 164 E CA -0.552 55.649 56.400 -0.332 0.000 0.827 164 E CB 2.235 31.714 29.700 -0.368 0.000 1.220 164 E HN 0.856 nan 8.360 nan 0.000 0.411 165 T N 0.126 114.695 114.554 0.025 0.000 2.942 165 T HA 0.420 4.770 4.350 0.000 0.000 0.289 165 T C -0.590 174.195 174.700 0.141 0.000 1.044 165 T CA -0.423 61.748 62.100 0.119 0.000 1.023 165 T CB 1.539 70.486 68.868 0.132 0.000 1.123 165 T HN 0.231 nan 8.240 nan 0.000 0.512 166 T N 2.070 116.719 114.554 0.159 0.000 2.934 166 T HA 0.350 4.700 4.350 0.000 0.000 0.328 166 T C -0.299 174.481 174.700 0.133 0.000 1.068 166 T CA -0.648 61.533 62.100 0.136 0.000 1.018 166 T CB 0.166 69.110 68.868 0.126 0.000 1.009 166 T HN 0.493 nan 8.240 nan 0.000 0.471 167 K N 5.829 126.292 120.400 0.105 0.000 2.550 167 K HA 0.069 4.389 4.320 0.000 0.000 0.280 167 K C -1.962 174.707 176.600 0.115 0.000 0.987 167 K CA -1.118 55.225 56.287 0.093 0.000 1.048 167 K CB 0.490 33.029 32.500 0.065 0.000 0.879 167 K HN 0.313 nan 8.250 nan 0.000 0.491 168 P HA -0.059 nan 4.420 nan 0.000 0.252 168 P C -1.157 176.267 177.300 0.206 0.000 1.183 168 P CA 0.305 63.496 63.100 0.153 0.000 0.973 168 P CB 0.413 31.994 31.700 -0.198 0.000 0.990 169 S N 3.325 119.133 115.700 0.181 0.000 2.489 169 S HA 0.260 4.730 4.470 0.000 0.000 0.291 169 S C 0.274 174.931 174.600 0.095 0.000 1.151 169 S CA -0.766 57.506 58.200 0.121 0.000 1.082 169 S CB 0.939 64.184 63.200 0.075 0.000 1.019 169 S HN 0.280 nan 8.310 nan 0.000 0.492 170 K N 2.663 123.045 120.400 -0.030 0.000 2.561 170 K HA -0.051 4.269 4.320 0.000 0.000 0.280 170 K C 0.558 177.125 176.600 -0.055 0.000 0.975 170 K CA 0.340 56.525 56.287 -0.171 0.000 1.024 170 K CB 0.249 32.607 32.500 -0.237 0.000 0.883 170 K HN 0.483 nan 8.250 nan 0.000 0.496 171 Q N 2.012 121.780 119.800 -0.053 0.000 2.506 171 Q HA 0.130 4.470 4.340 0.000 0.000 0.242 171 Q C -1.073 174.911 176.000 -0.027 0.000 1.060 171 Q CA -0.510 55.289 55.803 -0.006 0.000 0.826 171 Q CB 0.986 29.745 28.738 0.036 0.000 1.169 171 Q HN 0.536 nan 8.270 nan 0.000 0.521 172 S N 3.831 119.512 115.700 -0.032 0.000 3.366 172 S HA -0.205 4.265 4.470 0.000 0.000 0.256 172 S C 0.661 175.256 174.600 -0.009 0.000 0.525 172 S CA 1.215 59.401 58.200 -0.023 0.000 1.853 172 S CB -1.548 61.645 63.200 -0.011 0.000 1.078 172 S HN 1.008 nan 8.310 nan 0.000 0.492 173 N N 0.016 118.710 118.700 -0.009 0.000 1.926 173 N HA -0.134 4.607 4.740 0.000 0.000 0.236 173 N C -0.190 175.326 175.510 0.011 0.000 1.483 173 N CA 0.230 53.285 53.050 0.008 0.000 0.857 173 N CB -0.310 38.189 38.487 0.020 0.000 1.084 173 N HN 0.363 nan 8.380 nan 0.000 0.647 174 N N -0.151 118.535 118.700 -0.023 0.000 2.936 174 N HA -0.181 4.560 4.740 0.000 0.000 0.236 174 N C -0.278 175.193 175.510 -0.066 0.000 0.930 174 N CA 1.751 54.769 53.050 -0.053 0.000 0.966 174 N CB -1.442 37.044 38.487 -0.002 0.000 1.090 174 N HN 0.584 nan 8.380 nan 0.000 0.592 175 K N -0.757 119.647 120.400 0.006 0.000 2.829 175 K HA 0.484 4.804 4.320 0.000 0.000 0.302 175 K C -0.118 176.524 176.600 0.070 0.000 1.028 175 K CA -0.030 56.340 56.287 0.139 0.000 1.054 175 K CB 0.257 32.870 32.500 0.189 0.000 1.279 175 K HN 0.100 nan 8.250 nan 0.000 0.485 176 Y N -1.710 118.773 120.300 0.305 0.000 2.665 176 Y HA 0.608 5.158 4.550 0.000 0.000 0.336 176 Y C -0.949 175.300 175.900 0.583 0.000 1.085 176 Y CA -0.794 57.526 58.100 0.366 0.000 1.096 176 Y CB 2.524 40.996 38.460 0.020 0.000 1.301 176 Y HN 0.595 nan 8.280 nan 0.000 0.493 177 A N 0.660 123.985 122.820 0.842 0.000 2.590 177 A HA 0.870 5.191 4.320 0.000 0.000 0.294 177 A C -1.917 175.973 177.584 0.511 0.000 1.046 177 A CA 0.031 52.451 52.037 0.638 0.000 0.684 177 A CB 0.836 20.009 19.000 0.289 0.000 1.279 177 A HN 1.422 nan 8.150 nan 0.000 0.415 178 A N 0.092 123.160 122.820 0.413 0.000 2.540 178 A HA 0.957 5.277 4.320 0.000 0.000 0.291 178 A C -0.465 177.258 177.584 0.232 0.000 1.083 178 A CA 0.182 52.398 52.037 0.298 0.000 0.650 178 A CB 0.840 20.036 19.000 0.326 0.000 1.292 178 A HN 1.834 nan 8.150 nan 0.000 0.435 179 S N -0.946 114.876 115.700 0.203 0.000 2.697 179 S HA 0.882 5.352 4.470 0.000 0.000 0.289 179 S C -0.679 174.071 174.600 0.249 0.000 1.149 179 S CA -0.354 57.970 58.200 0.205 0.000 0.850 179 S CB 1.855 65.150 63.200 0.159 0.000 1.151 179 S HN 1.163 nan 8.310 nan 0.000 0.491 180 S N 0.820 116.716 115.700 0.327 0.000 2.536 180 S HA 0.683 5.153 4.470 0.000 0.000 0.287 180 S C -2.079 172.718 174.600 0.330 0.000 1.101 180 S CA -0.470 57.971 58.200 0.402 0.000 0.950 180 S CB 1.027 64.673 63.200 0.743 0.000 1.056 180 S HN 0.658 nan 8.310 nan 0.000 0.481 181 Y N 5.040 125.308 120.300 -0.054 0.000 2.445 181 Y HA 0.632 5.182 4.550 0.000 0.000 0.332 181 Y C -1.705 173.952 175.900 -0.405 0.000 1.037 181 Y CA -1.100 56.873 58.100 -0.212 0.000 1.296 181 Y CB 0.376 38.766 38.460 -0.116 0.000 1.099 181 Y HN 0.578 nan 8.280 nan 0.000 0.496 182 L N 4.872 125.694 121.223 -0.669 0.000 2.272 182 L HA 0.754 5.094 4.340 0.000 0.000 0.289 182 L C -0.854 175.751 176.870 -0.441 0.000 1.032 182 L CA -0.199 54.177 54.840 -0.773 0.000 0.810 182 L CB 1.286 42.519 42.059 -1.378 0.000 1.205 182 L HN 0.677 nan 8.230 nan 0.000 0.422 183 S N 4.207 119.725 115.700 -0.303 0.000 2.519 183 S HA 0.557 5.027 4.470 0.000 0.000 0.309 183 S C 0.575 175.096 174.600 -0.131 0.000 1.100 183 S CA -0.753 57.350 58.200 -0.162 0.000 1.059 183 S CB 1.332 64.517 63.200 -0.026 0.000 1.008 183 S HN 0.744 nan 8.310 nan 0.000 0.478 184 L N 3.067 124.221 121.223 -0.115 0.000 2.296 184 L HA 0.284 4.624 4.340 0.000 0.000 0.193 184 L C 1.530 178.396 176.870 -0.007 0.000 1.123 184 L CA 0.505 55.315 54.840 -0.050 0.000 0.805 184 L CB -1.101 40.928 42.059 -0.049 0.000 1.004 184 L HN 0.901 nan 8.230 nan 0.000 0.478 185 T N -5.219 109.327 114.554 -0.012 0.000 13.079 185 T HA -0.095 4.256 4.350 0.000 0.000 0.397 185 T C -2.269 172.453 174.700 0.037 0.000 1.605 185 T CA 0.380 62.482 62.100 0.002 0.000 2.642 185 T CB -1.977 66.901 68.868 0.017 0.000 2.514 185 T HN 0.243 nan 8.240 nan 0.000 0.256 186 P HA 0.388 nan 4.420 nan 0.000 0.535 186 P C 1.031 178.449 177.300 0.196 0.000 0.863 186 P CA 0.660 63.865 63.100 0.175 0.000 2.508 186 P CB 0.541 32.308 31.700 0.112 0.000 1.141 187 E N 1.065 121.346 120.200 0.136 0.000 2.049 187 E HA -0.190 4.160 4.350 0.000 0.000 0.198 187 E C 2.014 178.717 176.600 0.173 0.000 1.007 187 E CA 1.743 58.221 56.400 0.130 0.000 0.809 187 E CB -0.445 29.318 29.700 0.104 0.000 0.749 187 E HN 0.423 nan 8.360 nan 0.000 0.450 188 Q N 0.023 119.930 119.800 0.178 0.000 2.033 188 Q HA -0.134 4.206 4.340 0.000 0.000 0.196 188 Q C 2.319 178.390 176.000 0.118 0.000 0.970 188 Q CA 1.006 56.913 55.803 0.174 0.000 0.828 188 Q CB -1.374 27.446 28.738 0.137 0.000 0.895 188 Q HN 0.488 nan 8.270 nan 0.000 0.440 189 W N 2.453 123.745 121.300 -0.012 0.000 2.290 189 W HA -0.284 4.376 4.660 0.000 0.000 0.318 189 W C 1.118 177.707 176.519 0.115 0.000 1.248 189 W CA 2.256 59.603 57.345 0.004 0.000 1.263 189 W CB -0.024 29.392 29.460 -0.075 0.000 1.147 189 W HN 0.200 nan 8.180 nan 0.000 0.494 190 K N -0.303 120.022 120.400 -0.124 0.000 2.323 190 K HA 0.019 4.339 4.320 0.000 0.000 0.197 190 K C 2.080 178.672 176.600 -0.013 0.000 1.043 190 K CA 0.654 56.833 56.287 -0.180 0.000 0.997 190 K CB -0.052 32.422 32.500 -0.044 0.000 0.807 190 K HN -0.181 nan 8.250 nan 0.000 0.497 191 S N 0.200 115.977 115.700 0.129 0.000 2.660 191 S HA 0.045 4.515 4.470 0.000 0.000 0.223 191 S C -0.043 174.725 174.600 0.280 0.000 0.963 191 S CA 0.228 58.542 58.200 0.189 0.000 0.932 191 S CB -0.188 63.131 63.200 0.199 0.000 0.775 191 S HN 0.284 nan 8.310 nan 0.000 0.531 192 H N -1.068 117.977 119.070 -0.042 0.000 2.995 192 H HA 0.425 4.981 4.556 0.000 0.000 0.305 192 H C 0.777 176.027 175.328 -0.131 0.000 1.510 192 H CA -1.093 54.894 56.048 -0.102 0.000 1.376 192 H CB 1.106 30.751 29.762 -0.195 0.000 1.918 192 H HN -0.059 nan 8.280 nan 0.000 0.709 193 R N 0.095 120.599 120.500 0.006 0.000 2.142 193 R HA 0.114 4.455 4.340 0.000 0.000 0.204 193 R C 0.261 176.533 176.300 -0.047 0.000 1.059 193 R CA 0.550 56.624 56.100 -0.044 0.000 1.055 193 R CB 0.631 30.903 30.300 -0.047 0.000 0.976 193 R HN 0.499 nan 8.270 nan 0.000 0.483 194 S N -1.393 114.290 115.700 -0.029 0.000 2.587 194 S HA 0.443 4.913 4.470 0.000 0.000 0.269 194 S C -1.563 173.076 174.600 0.065 0.000 1.154 194 S CA -0.887 57.334 58.200 0.036 0.000 0.824 194 S CB 1.140 64.359 63.200 0.033 0.000 1.118 194 S HN 0.088 nan 8.310 nan 0.000 0.462 195 Y N 0.309 120.675 120.300 0.110 0.000 2.914 195 Y HA 0.873 5.423 4.550 0.000 0.000 0.315 195 Y C 0.497 176.478 175.900 0.135 0.000 1.345 195 Y CA -0.342 57.865 58.100 0.179 0.000 1.121 195 Y CB 2.007 40.638 38.460 0.284 0.000 1.363 195 Y HN 0.949 nan 8.280 nan 0.000 0.566 196 S N -0.588 115.328 115.700 0.361 0.000 2.614 196 S HA 0.483 4.953 4.470 0.000 0.000 0.280 196 S C -1.965 172.534 174.600 -0.169 0.000 1.111 196 S CA -0.736 57.504 58.200 0.065 0.000 0.847 196 S CB 0.269 63.495 63.200 0.043 0.000 1.079 196 S HN 0.899 nan 8.310 nan 0.000 0.452 197 c N 2.843 121.132 118.600 -0.518 0.000 2.626 197 c HA 0.947 5.517 4.570 0.000 0.000 0.310 197 c C -1.002 172.853 174.090 -0.392 0.000 1.191 197 c CA -0.262 55.534 56.329 -0.888 0.000 1.517 197 c CB 1.157 42.666 42.510 -1.668 0.000 2.102 197 c HN 0.939 nan 8.230 nan 0.000 0.479 198 Q N 2.118 121.757 119.800 -0.269 0.000 2.379 198 Q HA 0.668 5.008 4.340 0.000 0.000 0.278 198 Q C -2.053 173.912 176.000 -0.059 0.000 1.068 198 Q CA -0.449 55.283 55.803 -0.119 0.000 0.816 198 Q CB 2.565 31.261 28.738 -0.069 0.000 1.387 198 Q HN 1.519 nan 8.270 nan 0.000 0.413 199 V N 2.440 122.340 119.914 -0.024 0.000 2.447 199 V HA 0.490 4.610 4.120 0.000 0.000 0.292 199 V C -0.866 175.269 176.094 0.068 0.000 1.021 199 V CA -0.029 62.291 62.300 0.034 0.000 0.850 199 V CB 1.557 33.396 31.823 0.027 0.000 1.005 199 V HN 0.847 nan 8.190 nan 0.000 0.426 200 T N 5.026 119.632 114.554 0.086 0.000 2.899 200 T HA 0.500 4.850 4.350 0.000 0.000 0.295 200 T C -1.024 173.772 174.700 0.160 0.000 1.033 200 T CA 0.329 62.483 62.100 0.090 0.000 1.084 200 T CB 0.193 69.095 68.868 0.057 0.000 0.979 200 T HN 1.006 nan 8.240 nan 0.000 0.532 201 H N 1.459 120.561 119.070 0.053 0.000 3.188 201 H HA 0.257 4.813 4.556 0.000 0.000 0.325 201 H C -0.738 174.626 175.328 0.060 0.000 1.033 201 H CA -0.415 55.677 56.048 0.072 0.000 1.443 201 H CB 0.701 30.521 29.762 0.097 0.000 1.968 201 H HN 0.734 nan 8.280 nan 0.000 0.449 202 E N 3.528 123.514 120.200 -0.358 0.000 0.773 202 E HA -0.140 4.210 4.350 0.000 0.000 0.322 202 E C 0.574 177.183 176.600 0.015 0.000 0.646 202 E CA 1.588 57.903 56.400 -0.142 0.000 1.177 202 E CB -0.780 28.849 29.700 -0.119 0.000 0.624 202 E HN 0.977 nan 8.360 nan 0.000 0.334 203 G N 3.302 112.113 108.800 0.017 0.000 2.256 203 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 203 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 203 G C -0.382 174.563 174.900 0.076 0.000 0.485 203 G CA 0.626 45.751 45.100 0.042 0.000 1.003 203 G HN 0.764 nan 8.290 nan 0.000 0.360 204 S N -0.869 114.879 115.700 0.079 0.000 2.758 204 S HA 0.635 5.105 4.470 0.000 0.000 0.278 204 S C -0.073 174.585 174.600 0.097 0.000 0.905 204 S CA 0.390 58.655 58.200 0.109 0.000 0.960 204 S CB 1.367 64.683 63.200 0.192 0.000 1.211 204 S HN 2.423 nan 8.310 nan 0.000 0.462 205 T N -0.111 114.491 114.554 0.079 0.000 3.859 205 T HA 0.127 4.477 4.350 0.000 0.000 0.151 205 T C -1.114 173.602 174.700 0.026 0.000 0.485 205 T CA -0.202 61.932 62.100 0.056 0.000 0.886 205 T CB -1.137 67.757 68.868 0.042 0.000 1.393 205 T HN 0.675 nan 8.240 nan 0.000 0.524 206 V N 2.270 122.193 119.914 0.015 0.000 2.743 206 V HA 0.793 4.913 4.120 0.000 0.000 0.301 206 V C 0.426 176.501 176.094 -0.032 0.000 1.057 206 V CA -0.441 61.852 62.300 -0.012 0.000 1.006 206 V CB 1.839 33.646 31.823 -0.027 0.000 1.024 206 V HN 0.728 nan 8.190 nan 0.000 0.473 207 E N 2.008 122.182 120.200 -0.042 0.000 2.331 207 E HA 0.445 4.795 4.350 0.000 0.000 0.275 207 E C -1.391 175.167 176.600 -0.071 0.000 0.895 207 E CA -0.801 55.562 56.400 -0.062 0.000 0.753 207 E CB 2.368 32.044 29.700 -0.041 0.000 1.216 207 E HN 0.585 nan 8.360 nan 0.000 0.434 208 K N 1.334 121.671 120.400 -0.105 0.000 2.123 208 K HA 0.447 4.767 4.320 0.000 0.000 0.259 208 K C -0.175 176.382 176.600 -0.071 0.000 0.960 208 K CA -0.480 55.752 56.287 -0.092 0.000 0.872 208 K CB 2.071 34.503 32.500 -0.113 0.000 1.079 208 K HN 0.404 nan 8.250 nan 0.000 0.440 209 T N 0.151 114.689 114.554 -0.027 0.000 2.765 209 T HA 0.580 4.930 4.350 0.000 0.000 0.251 209 T C -0.690 174.042 174.700 0.054 0.000 1.027 209 T CA -0.515 61.594 62.100 0.015 0.000 1.030 209 T CB 1.135 70.012 68.868 0.014 0.000 1.935 209 T HN 0.383 nan 8.240 nan 0.000 0.563 210 V N -1.671 118.297 119.914 0.090 0.000 3.087 210 V HA 0.544 4.664 4.120 0.000 0.000 0.274 210 V C -1.753 174.427 176.094 0.142 0.000 1.956 210 V CA -0.121 62.257 62.300 0.131 0.000 0.933 210 V CB 0.854 32.802 31.823 0.210 0.000 1.301 210 V HN 1.216 nan 8.190 nan 0.000 0.438 211 A N 1.185 124.107 122.820 0.170 0.000 2.681 211 A HA 1.104 5.424 4.320 0.000 0.000 0.278 211 A C -2.964 174.636 177.584 0.026 0.000 1.272 211 A CA -0.399 51.689 52.037 0.084 0.000 0.750 211 A CB 1.504 20.541 19.000 0.062 0.000 1.351 211 A HN 0.677 nan 8.150 nan 0.000 0.514 212 P HA 0.662 nan 4.420 nan 0.000 0.269 212 P C -0.610 176.721 177.300 0.052 0.000 1.285 212 P CA 1.054 63.865 63.100 -0.481 0.000 0.777 212 P CB 0.718 31.952 31.700 -0.777 0.000 1.938 213 T N -2.130 112.425 114.554 0.002 0.000 2.577 213 T HA -0.041 4.309 4.350 0.000 0.000 0.163 213 T C 0.143 174.908 174.700 0.108 0.000 1.923 213 T CA -0.286 61.866 62.100 0.086 0.000 1.025 213 T CB -1.388 67.572 68.868 0.152 0.000 2.473 213 T HN 0.173 nan 8.240 nan 0.000 0.314 214 E N -0.659 119.603 120.200 0.103 0.000 2.288 214 E HA 0.489 4.839 4.350 0.000 0.000 0.200 214 E C 0.365 177.029 176.600 0.107 0.000 0.880 214 E CA 0.865 57.324 56.400 0.098 0.000 0.971 214 E CB 0.936 30.674 29.700 0.062 0.000 0.954 214 E HN 1.003 nan 8.360 nan 0.000 0.489 215 C N -0.182 119.174 119.300 0.093 0.000 0.168 215 C HA 0.010 4.470 4.460 0.000 0.000 0.017 215 C C -0.214 174.810 174.990 0.058 0.000 0.171 215 C CA 0.077 59.144 59.018 0.081 0.000 0.499 215 C CB -1.190 26.603 27.740 0.088 0.000 3.212 215 C HN 0.362 nan 8.230 nan 0.000 1.118 216 S N 0.000 115.729 115.700 0.048 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.222 58.200 0.036 0.000 1.107 216 S CB 0.000 63.220 63.200 0.033 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517