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 1lbb_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLDE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.629 176.600 0.048 0.000 0.988 4 K CA 0.000 56.306 56.287 0.032 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.510 117.085 114.554 0.035 0.000 2.729 5 T HA 0.526 4.876 4.350 0.000 0.000 0.296 5 T C -0.162 174.550 174.700 0.020 0.000 0.928 5 T CA -0.188 61.941 62.100 0.050 0.000 1.045 5 T CB 0.892 69.780 68.868 0.032 0.000 0.902 5 T HN 0.432 nan 8.240 nan 0.000 0.500 6 V N 5.142 125.070 119.914 0.023 0.000 2.508 6 V HA 0.111 4.231 4.120 0.000 0.000 0.281 6 V C 0.477 176.566 176.094 -0.008 0.000 1.041 6 V CA -0.457 61.783 62.300 -0.100 0.000 1.016 6 V CB 1.116 32.679 31.823 -0.433 0.000 0.984 6 V HN 0.638 nan 8.190 nan 0.000 0.478 7 V N 7.013 126.902 119.914 -0.042 0.000 2.372 7 V HA 0.181 4.302 4.120 0.000 0.000 0.261 7 V C 0.170 176.252 176.094 -0.020 0.000 1.055 7 V CA -0.188 62.105 62.300 -0.011 0.000 0.930 7 V CB 1.260 33.069 31.823 -0.024 0.000 1.031 7 V HN 0.612 nan 8.190 nan 0.000 0.479 8 V N 4.586 124.521 119.914 0.035 0.000 2.407 8 V HA 0.342 4.462 4.120 0.000 0.000 0.278 8 V C 0.496 176.577 176.094 -0.023 0.000 1.037 8 V CA -0.162 62.148 62.300 0.016 0.000 0.900 8 V CB 1.728 33.613 31.823 0.104 0.000 0.983 8 V HN 0.871 nan 8.190 nan 0.000 0.459 9 T N 3.859 118.377 114.554 -0.060 0.000 2.829 9 T HA 0.619 4.970 4.350 0.000 0.000 0.282 9 T C -0.233 174.397 174.700 -0.118 0.000 0.990 9 T CA 0.036 62.085 62.100 -0.086 0.000 1.028 9 T CB 1.326 70.142 68.868 -0.087 0.000 0.951 9 T HN 0.942 nan 8.240 nan 0.000 0.460 10 T N 3.647 118.107 114.554 -0.157 0.000 2.647 10 T HA 0.744 5.095 4.350 0.000 0.000 0.295 10 T C -1.697 172.862 174.700 -0.235 0.000 1.126 10 T CA -0.650 61.333 62.100 -0.195 0.000 1.040 10 T CB 1.130 69.880 68.868 -0.195 0.000 1.472 10 T HN 0.693 nan 8.240 nan 0.000 0.500 11 I N 0.908 121.328 120.570 -0.250 0.000 2.913 11 I HA 0.502 4.672 4.170 0.000 0.000 0.302 11 I C -1.449 174.578 176.117 -0.150 0.000 1.246 11 I CA -1.278 59.883 61.300 -0.233 0.000 1.010 11 I CB 1.883 39.657 38.000 -0.376 0.000 1.259 11 I HN 0.591 nan 8.210 nan 0.000 0.434 12 L N 4.985 126.154 121.223 -0.090 0.000 2.361 12 L HA 0.392 4.732 4.340 0.000 0.000 0.278 12 L C -0.698 176.188 176.870 0.027 0.000 1.113 12 L CA 0.271 55.090 54.840 -0.034 0.000 0.849 12 L CB 0.475 42.529 42.059 -0.009 0.000 1.155 12 L HN 0.476 nan 8.230 nan 0.000 0.452 13 E N 2.269 122.500 120.200 0.051 0.000 2.428 13 E HA 0.223 4.573 4.350 0.000 0.000 0.307 13 E C -1.305 175.328 176.600 0.054 0.000 0.902 13 E CA -0.308 56.167 56.400 0.125 0.000 0.799 13 E CB 1.359 31.204 29.700 0.241 0.000 1.351 13 E HN 0.435 nan 8.360 nan 0.000 0.392 14 S N 5.731 121.383 115.700 -0.080 0.000 2.564 14 S HA 0.278 4.749 4.470 0.000 0.000 0.278 14 S C -1.860 172.170 174.600 -0.950 0.000 1.333 14 S CA -0.714 57.256 58.200 -0.384 0.000 1.048 14 S CB 0.929 64.023 63.200 -0.177 0.000 0.900 14 S HN 0.519 nan 8.310 nan 0.000 0.505 15 P HA 0.205 nan 4.420 nan 0.000 0.266 15 P C -0.098 176.667 177.300 -0.891 0.000 1.561 15 P CA -0.097 62.327 63.100 -1.127 0.000 1.089 15 P CB -0.015 30.927 31.700 -1.264 0.000 1.534 16 Y N 0.193 120.247 120.300 -0.411 0.000 2.133 16 Y HA -0.015 4.535 4.550 0.000 0.000 0.287 16 Y C 1.442 177.176 175.900 -0.278 0.000 1.134 16 Y CA 1.060 59.023 58.100 -0.229 0.000 1.133 16 Y CB -0.451 37.945 38.460 -0.108 0.000 0.987 16 Y HN -0.235 nan 8.280 nan 0.000 0.502 17 V N 1.194 121.055 119.914 -0.089 0.000 2.612 17 V HA 0.370 4.490 4.120 0.000 0.000 0.301 17 V C -0.610 175.432 176.094 -0.087 0.000 1.059 17 V CA -0.939 61.289 62.300 -0.120 0.000 0.886 17 V CB 1.681 33.427 31.823 -0.128 0.000 1.007 17 V HN 0.102 nan 8.190 nan 0.000 0.426 18 M N 4.365 123.931 119.600 -0.057 0.000 2.631 18 M HA 0.675 5.155 4.480 0.000 0.000 0.288 18 M C -1.093 175.248 176.300 0.068 0.000 1.260 18 M CA -0.843 54.452 55.300 -0.008 0.000 0.842 18 M CB 2.421 34.993 32.600 -0.046 0.000 1.743 18 M HN 0.317 nan 8.290 nan 0.000 0.461 19 M N 1.694 121.293 119.600 -0.001 0.000 2.180 19 M HA 0.355 4.835 4.480 0.000 0.000 0.358 19 M C -0.322 175.960 176.300 -0.030 0.000 1.233 19 M CA -0.065 55.161 55.300 -0.123 0.000 1.114 19 M CB 0.231 32.546 32.600 -0.474 0.000 1.594 19 M HN 0.523 nan 8.290 nan 0.000 0.467 20 K N 1.875 122.292 120.400 0.029 0.000 2.380 20 K HA 0.095 4.415 4.320 0.000 0.000 0.267 20 K C 1.391 178.090 176.600 0.164 0.000 0.990 20 K CA 0.269 56.617 56.287 0.102 0.000 0.946 20 K CB 0.389 32.945 32.500 0.094 0.000 0.937 20 K HN 0.721 nan 8.250 nan 0.000 0.491 21 K N 2.132 122.613 120.400 0.136 0.000 2.152 21 K HA -0.147 4.173 4.320 0.000 0.000 0.206 21 K C 1.082 177.755 176.600 0.121 0.000 1.048 21 K CA 2.065 58.435 56.287 0.139 0.000 0.933 21 K CB -0.836 31.716 32.500 0.087 0.000 0.721 21 K HN 0.834 nan 8.250 nan 0.000 0.447 22 N N 0.453 119.198 118.700 0.075 0.000 2.279 22 N HA -0.011 4.729 4.740 0.000 0.000 0.226 22 N C 1.024 176.504 175.510 -0.049 0.000 1.126 22 N CA 0.557 53.603 53.050 -0.007 0.000 0.846 22 N CB -0.585 37.901 38.487 -0.001 0.000 1.050 22 N HN 0.795 nan 8.380 nan 0.000 0.502 23 H N 0.023 119.068 119.070 -0.041 0.000 2.422 23 H HA -0.011 4.545 4.556 -0.001 0.000 0.298 23 H C 1.082 176.365 175.328 -0.076 0.000 1.098 23 H CA 1.570 57.569 56.048 -0.082 0.000 1.315 23 H CB -0.187 29.504 29.762 -0.118 0.000 1.382 23 H HN 0.228 nan 8.280 nan 0.000 0.523 24 E N -0.368 119.389 120.200 -0.738 0.000 2.267 24 E HA -0.118 4.232 4.350 0.000 0.000 0.197 24 E C 1.460 177.942 176.600 -0.196 0.000 0.998 24 E CA 1.178 57.316 56.400 -0.436 0.000 0.830 24 E CB -0.014 29.450 29.700 -0.394 0.000 0.751 24 E HN 0.457 nan 8.360 nan 0.000 0.491 25 M N -0.306 119.201 119.600 -0.154 0.000 2.428 25 M HA 0.192 4.672 4.480 0.000 0.000 0.239 25 M C -0.320 175.943 176.300 -0.062 0.000 1.121 25 M CA 0.368 55.616 55.300 -0.087 0.000 1.019 25 M CB 0.575 33.135 32.600 -0.067 0.000 1.485 25 M HN -0.101 nan 8.290 nan 0.000 0.484 26 L N -0.951 120.233 121.223 -0.065 0.000 2.335 26 L HA 0.560 4.900 4.340 0.000 0.000 0.268 26 L C -0.251 176.587 176.870 -0.054 0.000 1.016 26 L CA -0.837 53.974 54.840 -0.049 0.000 0.805 26 L CB 1.540 43.574 42.059 -0.041 0.000 1.311 26 L HN -0.034 nan 8.230 nan 0.000 0.456 27 E N -0.989 119.181 120.200 -0.050 0.000 2.408 27 E HA 0.519 4.869 4.350 0.000 0.000 0.275 27 E C -0.239 176.333 176.600 -0.046 0.000 0.935 27 E CA -0.319 56.053 56.400 -0.046 0.000 0.775 27 E CB 2.164 31.846 29.700 -0.030 0.000 1.277 27 E HN 0.764 nan 8.360 nan 0.000 0.455 28 G N 1.703 110.485 108.800 -0.030 0.000 2.594 28 G HA2 -0.438 3.523 3.960 0.000 0.000 0.297 28 G HA3 -0.438 3.523 3.960 0.000 0.000 0.297 28 G C 0.525 175.437 174.900 0.019 0.000 1.273 28 G CA 0.790 45.889 45.100 -0.003 0.000 0.974 28 G HN 0.783 nan 8.290 nan 0.000 0.552 29 N N 0.840 119.559 118.700 0.032 0.000 2.205 29 N HA -0.100 4.641 4.740 0.000 0.000 0.186 29 N C 1.839 177.401 175.510 0.086 0.000 1.015 29 N CA 1.189 54.299 53.050 0.100 0.000 0.862 29 N CB -0.109 38.356 38.487 -0.037 0.000 0.986 29 N HN 0.552 nan 8.380 nan 0.000 0.429 30 E N 1.048 121.252 120.200 0.006 0.000 2.331 30 E HA -0.153 4.197 4.350 0.000 0.000 0.199 30 E C 1.605 178.175 176.600 -0.050 0.000 1.008 30 E CA 0.699 57.098 56.400 -0.003 0.000 0.843 30 E CB -0.071 29.622 29.700 -0.012 0.000 0.761 30 E HN 0.461 nan 8.360 nan 0.000 0.507 31 R N -0.294 120.092 120.500 -0.189 0.000 2.148 31 R HA -0.055 4.285 4.340 0.000 0.000 0.227 31 R C 0.377 176.435 176.300 -0.403 0.000 1.103 31 R CA 0.704 56.592 56.100 -0.353 0.000 0.983 31 R CB -0.027 29.894 30.300 -0.632 0.000 0.874 31 R HN 0.132 nan 8.270 nan 0.000 0.451 32 Y N 0.685 121.000 120.300 0.025 0.000 2.453 32 Y HA 0.281 4.830 4.550 -0.002 0.000 0.326 32 Y C 0.293 176.201 175.900 0.013 0.000 1.186 32 Y CA -1.294 56.805 58.100 -0.001 0.000 1.200 32 Y CB 1.053 39.502 38.460 -0.019 0.000 1.247 32 Y HN 0.017 nan 8.280 nan 0.000 0.482 33 E N -0.003 120.282 120.200 0.141 0.000 2.433 33 E HA 0.830 5.180 4.350 0.000 0.000 0.278 33 E C -0.775 175.665 176.600 -0.267 0.000 0.976 33 E CA -1.249 55.190 56.400 0.065 0.000 0.793 33 E CB 2.587 32.417 29.700 0.216 0.000 1.311 33 E HN 0.909 nan 8.360 nan 0.000 0.460 34 G N 0.020 108.377 108.800 -0.738 0.000 2.339 34 G HA2 -0.129 3.832 3.960 0.000 0.000 0.381 34 G HA3 -0.129 3.832 3.960 0.000 0.000 0.381 34 G C -0.561 173.608 174.900 -1.218 0.000 1.400 34 G CA -0.328 43.848 45.100 -1.539 0.000 1.002 34 G HN 0.635 nan 8.290 nan 0.000 0.633 35 Y N 0.022 119.487 120.300 -1.392 0.000 2.081 35 Y HA -0.205 4.345 4.550 -0.000 0.000 0.280 35 Y C 2.995 178.796 175.900 -0.165 0.000 1.163 35 Y CA 3.198 61.009 58.100 -0.482 0.000 1.135 35 Y CB -0.473 37.971 38.460 -0.027 0.000 0.970 35 Y HN 0.578 nan 8.280 nan 0.000 0.498 36 C N -0.871 118.482 119.300 0.088 0.000 2.437 36 C HA -0.062 4.398 4.460 0.000 0.000 0.283 36 C C 2.741 177.659 174.990 -0.120 0.000 1.424 36 C CA 0.816 59.825 59.018 -0.015 0.000 1.782 36 C CB -1.226 26.546 27.740 0.052 0.000 1.833 36 C HN 0.523 nan 8.230 nan 0.000 0.532 37 V N 0.798 120.640 119.914 -0.120 0.000 2.407 37 V HA -0.117 4.003 4.120 0.000 0.000 0.245 37 V C 2.051 178.137 176.094 -0.013 0.000 1.041 37 V CA 1.951 64.229 62.300 -0.037 0.000 1.040 37 V CB -0.527 31.295 31.823 -0.002 0.000 0.671 37 V HN 0.428 nan 8.190 nan 0.000 0.455 38 D N 0.057 120.436 120.400 -0.035 0.000 2.144 38 D HA -0.114 4.526 4.640 0.000 0.000 0.200 38 D C 1.942 178.173 176.300 -0.115 0.000 0.978 38 D CA 0.942 54.944 54.000 0.003 0.000 0.833 38 D CB -0.195 40.674 40.800 0.116 0.000 0.961 38 D HN 0.319 nan 8.370 nan 0.000 0.470 39 L N 1.082 122.156 121.223 -0.250 0.000 2.046 39 L HA -0.055 4.285 4.340 0.000 0.000 0.208 39 L C 2.111 178.838 176.870 -0.239 0.000 1.077 39 L CA 1.720 56.376 54.840 -0.306 0.000 0.747 39 L CB -0.829 40.950 42.059 -0.468 0.000 0.896 39 L HN -0.031 nan 8.230 nan 0.000 0.432 40 A N -0.391 122.299 122.820 -0.215 0.000 1.908 40 A HA -0.149 4.171 4.320 0.000 0.000 0.218 40 A C 2.462 179.830 177.584 -0.360 0.000 1.181 40 A CA 2.007 53.881 52.037 -0.272 0.000 0.627 40 A CB -1.224 17.660 19.000 -0.194 0.000 0.818 40 A HN 0.596 nan 8.150 nan 0.000 0.445 41 A N -0.550 122.179 122.820 -0.152 0.000 1.902 41 A HA -0.145 4.175 4.320 0.000 0.000 0.217 41 A C 1.968 179.472 177.584 -0.134 0.000 1.181 41 A CA 1.696 53.698 52.037 -0.059 0.000 0.623 41 A CB -0.426 18.614 19.000 0.066 0.000 0.818 41 A HN 0.467 nan 8.150 nan 0.000 0.443 42 E N 0.042 120.166 120.200 -0.126 0.000 2.051 42 E HA -0.155 4.195 4.350 0.000 0.000 0.192 42 E C 2.068 178.583 176.600 -0.142 0.000 0.991 42 E CA 1.014 57.350 56.400 -0.107 0.000 0.799 42 E CB -0.419 29.224 29.700 -0.095 0.000 0.748 42 E HN 0.550 nan 8.360 nan 0.000 0.449 43 I N 1.142 121.591 120.570 -0.203 0.000 2.226 43 I HA -0.214 3.956 4.170 0.000 0.000 0.245 43 I C 2.426 178.299 176.117 -0.406 0.000 1.100 43 I CA 1.102 62.276 61.300 -0.210 0.000 1.374 43 I CB -1.518 36.386 38.000 -0.160 0.000 1.057 43 I HN -0.051 nan 8.210 nan 0.000 0.413 44 A N 0.805 123.209 122.820 -0.695 0.000 1.902 44 A HA -0.251 4.069 4.320 0.000 0.000 0.217 44 A C 2.485 179.699 177.584 -0.617 0.000 1.181 44 A CA 1.943 53.246 52.037 -1.224 0.000 0.623 44 A CB -0.599 17.828 19.000 -0.955 0.000 0.818 44 A HN 0.404 nan 8.150 nan 0.000 0.443 45 K N -1.186 119.035 120.400 -0.299 0.000 2.026 45 K HA -0.257 4.063 4.320 0.000 0.000 0.208 45 K C 2.152 178.678 176.600 -0.123 0.000 1.048 45 K CA 1.680 57.875 56.287 -0.153 0.000 0.929 45 K CB -0.427 32.027 32.500 -0.077 0.000 0.713 45 K HN 0.686 nan 8.250 nan 0.000 0.439 46 H N 0.333 119.298 119.070 -0.176 0.000 2.321 46 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 46 H C 1.676 176.943 175.328 -0.101 0.000 1.087 46 H CA 1.838 57.818 56.048 -0.113 0.000 1.319 46 H CB -0.246 29.463 29.762 -0.088 0.000 1.379 46 H HN 0.341 nan 8.280 nan 0.000 0.501 47 C N 0.396 119.727 119.300 0.052 0.000 2.562 47 C HA 0.246 4.706 4.460 0.000 0.000 0.266 47 C C 1.560 176.556 174.990 0.011 0.000 1.382 47 C CA 0.649 59.723 59.018 0.093 0.000 1.742 47 C CB -0.859 27.010 27.740 0.215 0.000 1.812 47 C HN 0.846 nan 8.230 nan 0.000 0.559 48 G N 1.599 110.326 108.800 -0.121 0.000 2.272 48 G HA2 -0.231 3.729 3.960 0.000 0.000 0.280 48 G HA3 -0.231 3.729 3.960 0.000 0.000 0.280 48 G C -0.319 174.616 174.900 0.057 0.000 1.067 48 G CA 0.491 45.557 45.100 -0.055 0.000 0.902 48 G HN 0.744 nan 8.290 nan 0.000 0.500 49 F N -2.246 117.732 119.950 0.047 0.000 2.577 49 F HA 0.961 5.489 4.527 0.002 0.000 0.318 49 F C -0.125 175.761 175.800 0.142 0.000 1.065 49 F CA -1.878 56.163 58.000 0.068 0.000 0.929 49 F CB 0.812 39.842 39.000 0.050 0.000 1.237 49 F HN 0.390 nan 8.300 nan 0.000 0.468 50 K N 1.317 122.006 120.400 0.483 0.000 2.098 50 K HA 0.758 5.079 4.320 0.000 0.000 0.261 50 K C -1.669 175.264 176.600 0.554 0.000 0.987 50 K CA -0.008 56.512 56.287 0.389 0.000 0.916 50 K CB 0.781 33.387 32.500 0.176 0.000 1.039 50 K HN 1.151 nan 8.250 nan 0.000 0.455 51 Y N -1.949 118.486 120.300 0.225 0.000 2.638 51 Y HA 0.675 5.225 4.550 0.001 0.000 0.335 51 Y C -0.716 175.246 175.900 0.103 0.000 1.155 51 Y CA -1.673 56.536 58.100 0.182 0.000 1.046 51 Y CB 1.577 40.232 38.460 0.325 0.000 1.303 51 Y HN 0.611 nan 8.280 nan 0.000 0.460 52 K N 2.882 123.324 120.400 0.070 0.000 2.463 52 K HA 0.585 4.905 4.320 0.000 0.000 0.255 52 K C -1.817 174.834 176.600 0.086 0.000 0.942 52 K CA -0.593 55.688 56.287 -0.011 0.000 0.814 52 K CB 1.178 33.679 32.500 0.001 0.000 1.122 52 K HN 0.887 nan 8.250 nan 0.000 0.425 53 L N 4.073 125.344 121.223 0.079 0.000 2.367 53 L HA 0.302 4.642 4.340 0.000 0.000 0.275 53 L C 0.253 177.123 176.870 -0.001 0.000 1.129 53 L CA -0.195 54.680 54.840 0.059 0.000 0.839 53 L CB 1.106 43.187 42.059 0.036 0.000 1.133 53 L HN 0.795 nan 8.230 nan 0.000 0.453 54 T N 0.627 115.148 114.554 -0.055 0.000 2.900 54 T HA 0.586 4.936 4.350 0.000 0.000 0.295 54 T C -0.467 174.162 174.700 -0.118 0.000 1.044 54 T CA -0.871 61.198 62.100 -0.051 0.000 0.995 54 T CB 1.959 70.815 68.868 -0.019 0.000 1.072 54 T HN 0.143 nan 8.240 nan 0.000 0.473 55 I N 3.005 123.515 120.570 -0.099 0.000 2.325 55 I HA 0.261 4.431 4.170 0.000 0.000 0.291 55 I C 1.027 177.097 176.117 -0.078 0.000 1.019 55 I CA -1.152 60.076 61.300 -0.119 0.000 1.302 55 I CB 1.123 39.075 38.000 -0.081 0.000 1.401 55 I HN 0.710 nan 8.210 nan 0.000 0.485 56 V N 7.805 127.658 119.914 -0.102 0.000 2.681 56 V HA 0.004 4.125 4.120 0.000 0.000 0.306 56 V C 1.624 177.692 176.094 -0.044 0.000 1.077 56 V CA 1.078 63.331 62.300 -0.077 0.000 1.224 56 V CB 0.951 32.706 31.823 -0.113 0.000 0.879 56 V HN 1.034 nan 8.190 nan 0.000 0.494 57 G N 5.079 113.868 108.800 -0.020 0.000 2.545 57 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 57 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 57 G C 0.897 175.798 174.900 0.002 0.000 1.218 57 G CA 0.972 46.070 45.100 -0.003 0.000 0.787 57 G HN 1.048 nan 8.290 nan 0.000 0.571 58 D N 0.031 120.436 120.400 0.008 0.000 2.363 58 D HA 0.203 4.843 4.640 0.000 0.000 0.226 58 D C 1.684 177.993 176.300 0.015 0.000 1.020 58 D CA 0.633 54.644 54.000 0.018 0.000 0.892 58 D CB -0.839 39.980 40.800 0.032 0.000 0.900 58 D HN 0.630 nan 8.370 nan 0.000 0.531 59 G N 0.318 109.113 108.800 -0.009 0.000 2.283 59 G HA2 -0.290 3.670 3.960 0.000 0.000 0.280 59 G HA3 -0.290 3.670 3.960 0.000 0.000 0.280 59 G C 0.056 174.957 174.900 0.002 0.000 1.029 59 G CA 0.355 45.444 45.100 -0.020 0.000 0.840 59 G HN 0.369 nan 8.290 nan 0.000 0.505 60 K N -1.724 118.676 120.400 -0.000 0.000 2.238 60 K HA 0.597 4.918 4.320 0.000 0.000 0.239 60 K C 0.605 177.208 176.600 0.005 0.000 0.987 60 K CA -0.973 55.361 56.287 0.078 0.000 0.857 60 K CB 1.051 33.613 32.500 0.104 0.000 1.154 60 K HN 0.022 nan 8.250 nan 0.000 0.439 61 Y N -0.043 120.288 120.300 0.051 0.000 2.205 61 Y HA 0.183 4.734 4.550 0.003 0.000 0.292 61 Y C 1.127 177.080 175.900 0.089 0.000 1.119 61 Y CA 0.928 59.058 58.100 0.050 0.000 1.117 61 Y CB 0.540 39.028 38.460 0.046 0.000 1.037 61 Y HN 0.785 nan 8.280 nan 0.000 0.510 62 G N -0.619 108.363 108.800 0.303 0.000 1.787 62 G HA2 0.527 4.487 3.960 0.000 0.000 0.235 62 G HA3 0.527 4.487 3.960 0.000 0.000 0.235 62 G C -1.775 173.375 174.900 0.417 0.000 1.736 62 G CA -0.198 45.101 45.100 0.332 0.000 0.927 62 G HN 0.391 nan 8.290 nan 0.000 0.646 63 A N 2.365 125.400 122.820 0.358 0.000 2.549 63 A HA 0.911 5.231 4.320 0.000 0.000 0.297 63 A C -0.396 177.019 177.584 -0.283 0.000 1.061 63 A CA -0.874 51.217 52.037 0.089 0.000 0.690 63 A CB 1.777 20.796 19.000 0.032 0.000 1.287 63 A HN 0.971 nan 8.150 nan 0.000 0.402 64 R N 1.392 121.351 120.500 -0.901 0.000 2.229 64 R HA 0.331 4.671 4.340 0.000 0.000 0.328 64 R C -0.818 175.195 176.300 -0.477 0.000 1.009 64 R CA -0.374 55.075 56.100 -1.085 0.000 0.864 64 R CB 0.530 29.841 30.300 -1.649 0.000 1.085 64 R HN 0.838 nan 8.270 nan 0.000 0.453 65 D N 3.101 123.326 120.400 -0.292 0.000 2.488 65 D HA -0.015 4.625 4.640 0.000 0.000 0.238 65 D C 0.852 177.056 176.300 -0.161 0.000 1.138 65 D CA 0.585 54.487 54.000 -0.164 0.000 0.873 65 D CB 1.275 42.017 40.800 -0.097 0.000 1.183 65 D HN 0.607 nan 8.370 nan 0.000 0.458 66 A N 2.922 125.673 122.820 -0.115 0.000 2.014 66 A HA 0.013 4.334 4.320 0.000 0.000 0.218 66 A C 1.914 179.458 177.584 -0.066 0.000 1.163 66 A CA 1.912 53.894 52.037 -0.092 0.000 0.652 66 A CB -0.821 18.139 19.000 -0.066 0.000 0.808 66 A HN 0.746 nan 8.150 nan 0.000 0.449 67 D N -1.039 119.327 120.400 -0.057 0.000 2.197 67 D HA -0.007 4.633 4.640 0.000 0.000 0.212 67 D C 2.064 178.340 176.300 -0.041 0.000 0.963 67 D CA 1.802 55.778 54.000 -0.041 0.000 0.864 67 D CB -0.896 39.885 40.800 -0.033 0.000 1.009 67 D HN 0.593 nan 8.370 nan 0.000 0.479 68 T N -4.027 110.498 114.554 -0.048 0.000 3.044 68 T HA 0.216 4.566 4.350 0.000 0.000 0.250 68 T C 1.347 176.020 174.700 -0.045 0.000 1.081 68 T CA 1.217 63.292 62.100 -0.041 0.000 1.040 68 T CB 0.284 69.128 68.868 -0.039 0.000 0.962 68 T HN 0.258 nan 8.240 nan 0.000 0.506 69 K N -0.119 120.234 120.400 -0.078 0.000 3.274 69 K HA -0.128 4.193 4.320 0.000 0.000 0.300 69 K C 0.255 176.802 176.600 -0.088 0.000 1.230 69 K CA 0.980 57.204 56.287 -0.104 0.000 0.884 69 K CB -2.832 29.646 32.500 -0.037 0.000 1.242 69 K HN 0.812 nan 8.250 nan 0.000 0.467 70 I N -0.015 120.521 120.570 -0.056 0.000 2.365 70 I HA 0.359 4.529 4.170 0.000 0.000 0.291 70 I C 0.828 176.987 176.117 0.070 0.000 1.004 70 I CA -0.616 60.730 61.300 0.076 0.000 1.311 70 I CB 0.803 38.817 38.000 0.024 0.000 1.401 70 I HN 0.206 nan 8.210 nan 0.000 0.491 71 W N 6.287 127.755 121.300 0.280 0.000 2.272 71 W HA 0.170 4.829 4.660 -0.001 0.000 0.318 71 W C 0.459 177.095 176.519 0.195 0.000 1.255 71 W CA -0.107 57.339 57.345 0.170 0.000 1.200 71 W CB 0.458 29.938 29.460 0.034 0.000 1.170 71 W HN 0.517 nan 8.180 nan 0.000 0.549 72 N N 1.447 120.345 118.700 0.331 0.000 2.813 72 N HA 0.784 5.525 4.740 0.000 0.000 0.320 72 N C 0.595 176.226 175.510 0.201 0.000 1.315 72 N CA -0.018 53.165 53.050 0.223 0.000 0.871 72 N CB -0.133 38.434 38.487 0.132 0.000 1.241 72 N HN 0.679 nan 8.380 nan 0.000 0.602 73 G N -0.656 108.218 108.800 0.124 0.000 2.598 73 G HA2 -0.323 3.637 3.960 0.000 0.000 0.269 73 G HA3 -0.323 3.637 3.960 0.000 0.000 0.269 73 G C 0.648 175.564 174.900 0.026 0.000 1.289 73 G CA 0.605 45.745 45.100 0.067 0.000 0.926 73 G HN 0.678 nan 8.290 nan 0.000 0.567 74 M N -0.606 118.971 119.600 -0.039 0.000 2.159 74 M HA -0.092 4.388 4.480 0.000 0.000 0.263 74 M C 2.779 179.034 176.300 -0.075 0.000 1.063 74 M CA 1.885 57.139 55.300 -0.077 0.000 1.110 74 M CB -0.507 32.015 32.600 -0.131 0.000 1.374 74 M HN 0.370 nan 8.290 nan 0.000 0.411 75 V N 0.269 120.158 119.914 -0.042 0.000 2.332 75 V HA -0.213 3.907 4.120 0.000 0.000 0.248 75 V C 2.567 178.547 176.094 -0.190 0.000 1.055 75 V CA 2.238 64.448 62.300 -0.151 0.000 1.038 75 V CB -1.622 30.128 31.823 -0.121 0.000 0.651 75 V HN 0.632 nan 8.190 nan 0.000 0.450 76 G N -0.573 108.224 108.800 -0.005 0.000 2.432 76 G HA2 -0.192 3.769 3.960 0.000 0.000 0.219 76 G HA3 -0.192 3.769 3.960 0.000 0.000 0.219 76 G C 1.448 176.335 174.900 -0.022 0.000 1.135 76 G CA 0.525 45.637 45.100 0.020 0.000 0.767 76 G HN 0.496 nan 8.290 nan 0.000 0.550 77 E N 0.083 120.277 120.200 -0.010 0.000 2.153 77 E HA -0.063 4.287 4.350 0.000 0.000 0.194 77 E C 2.505 179.056 176.600 -0.081 0.000 0.988 77 E CA 0.577 56.970 56.400 -0.012 0.000 0.811 77 E CB -0.154 29.527 29.700 -0.031 0.000 0.746 77 E HN 0.338 nan 8.360 nan 0.000 0.466 78 L N -0.077 121.047 121.223 -0.165 0.000 2.127 78 L HA -0.080 4.260 4.340 0.000 0.000 0.203 78 L C 2.459 179.169 176.870 -0.267 0.000 1.080 78 L CA 0.785 55.501 54.840 -0.205 0.000 0.768 78 L CB -0.837 41.073 42.059 -0.247 0.000 0.924 78 L HN -0.076 nan 8.230 nan 0.000 0.444 79 V N -1.425 118.232 119.914 -0.429 0.000 2.407 79 V HA -0.269 3.852 4.120 0.000 0.000 0.248 79 V C 1.565 177.364 176.094 -0.492 0.000 1.055 79 V CA 1.471 63.421 62.300 -0.584 0.000 1.049 79 V CB -0.688 30.572 31.823 -0.939 0.000 0.662 79 V HN 0.389 nan 8.190 nan 0.000 0.455 80 Y N 0.268 120.545 120.300 -0.039 0.000 2.532 80 Y HA 0.519 5.068 4.550 -0.001 0.000 0.283 80 Y C 1.736 177.619 175.900 -0.027 0.000 1.181 80 Y CA -0.437 57.652 58.100 -0.017 0.000 1.256 80 Y CB -0.391 38.074 38.460 0.008 0.000 1.112 80 Y HN 0.278 nan 8.280 nan 0.000 0.521 81 G N 0.571 109.384 108.800 0.021 0.000 2.221 81 G HA2 -0.304 3.657 3.960 0.000 0.000 0.265 81 G HA3 -0.304 3.657 3.960 0.000 0.000 0.265 81 G C 1.223 176.128 174.900 0.008 0.000 1.041 81 G CA 0.484 45.584 45.100 0.000 0.000 0.807 81 G HN 0.256 nan 8.290 nan 0.000 0.502 82 K N -0.621 119.787 120.400 0.013 0.000 2.211 82 K HA 0.496 4.816 4.320 0.000 0.000 0.201 82 K C 1.296 177.884 176.600 -0.018 0.000 1.052 82 K CA 1.321 57.614 56.287 0.010 0.000 0.973 82 K CB 0.321 32.839 32.500 0.031 0.000 0.766 82 K HN 1.059 nan 8.250 nan 0.000 0.466 83 A N 0.816 123.610 122.820 -0.042 0.000 2.469 83 A HA 0.454 4.774 4.320 0.000 0.000 0.299 83 A C -0.434 177.099 177.584 -0.086 0.000 1.098 83 A CA -0.623 51.379 52.037 -0.060 0.000 0.737 83 A CB 1.223 20.184 19.000 -0.064 0.000 1.312 83 A HN -0.054 nan 8.150 nan 0.000 0.414 84 D N -0.181 120.160 120.400 -0.099 0.000 2.355 84 D HA 0.203 4.843 4.640 0.000 0.000 0.206 84 D C 0.054 176.264 176.300 -0.149 0.000 1.010 84 D CA 1.088 55.010 54.000 -0.130 0.000 0.875 84 D CB 0.824 41.529 40.800 -0.157 0.000 0.966 84 D HN 0.461 nan 8.370 nan 0.000 0.512 85 I N -0.207 120.283 120.570 -0.134 0.000 2.828 85 I HA 0.431 4.601 4.170 0.000 0.000 0.295 85 I C -2.087 173.971 176.117 -0.098 0.000 1.459 85 I CA -0.791 60.434 61.300 -0.125 0.000 1.015 85 I CB 2.123 40.040 38.000 -0.138 0.000 1.345 85 I HN -0.205 nan 8.210 nan 0.000 0.449 86 A N 7.937 130.703 122.820 -0.089 0.000 2.318 86 A HA 0.808 5.128 4.320 0.000 0.000 0.317 86 A C -1.105 176.461 177.584 -0.029 0.000 1.159 86 A CA -0.433 51.560 52.037 -0.073 0.000 0.799 86 A CB 0.771 19.720 19.000 -0.086 0.000 1.194 86 A HN 0.569 nan 8.150 nan 0.000 0.479 87 I N 2.519 123.060 120.570 -0.048 0.000 2.437 87 I HA 0.609 4.780 4.170 0.000 0.000 0.279 87 I C 0.241 176.325 176.117 -0.056 0.000 1.028 87 I CA 0.072 61.343 61.300 -0.048 0.000 1.142 87 I CB 1.275 39.212 38.000 -0.106 0.000 1.266 87 I HN 0.806 nan 8.210 nan 0.000 0.461 88 A N 7.541 130.370 122.820 0.014 0.000 2.493 88 A HA 0.736 5.057 4.320 0.000 0.000 0.300 88 A C -2.743 174.790 177.584 -0.085 0.000 1.152 88 A CA -0.881 51.122 52.037 -0.057 0.000 0.643 88 A CB 1.186 20.103 19.000 -0.139 0.000 1.316 88 A HN 0.351 nan 8.150 nan 0.000 0.469 89 P HA 0.244 nan 4.420 nan 0.000 0.225 89 P C -0.668 176.198 177.300 -0.723 0.000 1.768 89 P CA 0.114 62.400 63.100 -1.356 0.000 0.943 89 P CB -0.476 30.112 31.700 -1.853 0.000 1.936 90 L N 1.626 122.770 121.223 -0.131 0.000 2.295 90 L HA 0.250 4.590 4.340 0.000 0.000 0.288 90 L C 0.113 177.099 176.870 0.195 0.000 1.079 90 L CA 0.264 55.222 54.840 0.198 0.000 0.830 90 L CB 0.095 42.344 42.059 0.316 0.000 1.200 90 L HN -0.066 nan 8.230 nan 0.000 0.438 91 T N 6.408 121.062 114.554 0.167 0.000 2.902 91 T HA 0.233 4.583 4.350 0.000 0.000 0.301 91 T C 0.601 175.191 174.700 -0.185 0.000 1.012 91 T CA 0.136 62.268 62.100 0.053 0.000 1.151 91 T CB 0.008 68.882 68.868 0.010 0.000 0.946 91 T HN 0.406 nan 8.240 nan 0.000 0.542 92 I N 4.552 124.833 120.570 -0.482 0.000 2.421 92 I HA 0.202 4.373 4.170 0.000 0.000 0.291 92 I C 1.073 176.979 176.117 -0.352 0.000 1.089 92 I CA -0.184 60.602 61.300 -0.857 0.000 1.354 92 I CB 0.096 37.566 38.000 -0.883 0.000 1.413 92 I HN 0.706 nan 8.210 nan 0.000 0.513 93 T N 2.698 117.166 114.554 -0.143 0.000 2.916 93 T HA 0.331 4.681 4.350 0.000 0.000 0.292 93 T C 0.545 175.284 174.700 0.065 0.000 1.055 93 T CA -0.874 61.220 62.100 -0.010 0.000 1.009 93 T CB 2.108 71.010 68.868 0.056 0.000 1.118 93 T HN 0.346 nan 8.240 nan 0.000 0.497 94 L N 2.759 124.011 121.223 0.049 0.000 1.989 94 L HA -0.060 4.280 4.340 0.000 0.000 0.211 94 L C 2.789 179.723 176.870 0.107 0.000 1.071 94 L CA 2.625 57.504 54.840 0.064 0.000 0.749 94 L CB -0.945 41.139 42.059 0.041 0.000 0.890 94 L HN 0.804 nan 8.230 nan 0.000 0.431 95 V N -2.189 117.808 119.914 0.138 0.000 2.332 95 V HA -0.301 3.819 4.120 0.000 0.000 0.248 95 V C 2.563 178.811 176.094 0.257 0.000 1.055 95 V CA 2.129 64.564 62.300 0.225 0.000 1.038 95 V CB -1.118 30.866 31.823 0.269 0.000 0.651 95 V HN 0.483 nan 8.190 nan 0.000 0.450 96 R N 0.264 120.893 120.500 0.215 0.000 2.090 96 R HA -0.044 4.297 4.340 0.000 0.000 0.228 96 R C 2.445 178.743 176.300 -0.002 0.000 1.110 96 R CA 1.583 57.712 56.100 0.049 0.000 0.973 96 R CB -0.408 30.030 30.300 0.231 0.000 0.869 96 R HN 0.631 nan 8.270 nan 0.000 0.440 97 E N 0.722 121.021 120.200 0.165 0.000 2.267 97 E HA -0.207 4.143 4.350 0.000 0.000 0.197 97 E C 1.547 178.150 176.600 0.005 0.000 0.998 97 E CA 1.012 57.492 56.400 0.133 0.000 0.830 97 E CB 0.080 29.879 29.700 0.164 0.000 0.751 97 E HN 0.421 nan 8.360 nan 0.000 0.491 98 E N -0.208 119.994 120.200 0.004 0.000 2.208 98 E HA -0.129 4.221 4.350 0.000 0.000 0.193 98 E C 1.958 178.507 176.600 -0.086 0.000 0.988 98 E CA 1.303 57.699 56.400 -0.006 0.000 0.828 98 E CB 0.322 30.060 29.700 0.064 0.000 0.763 98 E HN 0.249 nan 8.360 nan 0.000 0.478 99 V N -1.693 118.086 119.914 -0.226 0.000 3.645 99 V HA 0.234 4.354 4.120 0.000 0.000 0.275 99 V C 0.370 176.222 176.094 -0.403 0.000 1.356 99 V CA -0.403 61.682 62.300 -0.357 0.000 1.051 99 V CB -0.186 31.239 31.823 -0.664 0.000 0.828 99 V HN 0.082 nan 8.190 nan 0.000 0.441 100 I N -2.874 117.456 120.570 -0.400 0.000 3.191 100 I HA 0.788 4.959 4.170 0.000 0.000 0.313 100 I C -1.377 174.513 176.117 -0.380 0.000 1.193 100 I CA -1.138 59.908 61.300 -0.422 0.000 0.968 100 I CB 1.400 39.064 38.000 -0.559 0.000 1.262 100 I HN -0.203 nan 8.210 nan 0.000 0.456 101 D N 1.666 121.855 120.400 -0.352 0.000 2.181 101 D HA 0.542 5.182 4.640 0.000 0.000 0.248 101 D C -1.298 174.806 176.300 -0.326 0.000 1.020 101 D CA 0.292 54.151 54.000 -0.236 0.000 0.891 101 D CB 1.619 42.342 40.800 -0.128 0.000 1.187 101 D HN 0.303 nan 8.370 nan 0.000 0.443 102 F N 0.358 120.286 119.950 -0.036 0.000 2.546 102 F HA 0.244 4.772 4.527 0.002 0.000 0.320 102 F C 1.066 176.867 175.800 0.002 0.000 1.076 102 F CA -0.747 57.246 58.000 -0.012 0.000 0.928 102 F CB 1.596 40.586 39.000 -0.016 0.000 1.189 102 F HN 0.148 nan 8.300 nan 0.000 0.465 103 S N 1.898 117.757 115.700 0.265 0.000 2.686 103 S HA 0.462 4.932 4.470 0.000 0.000 0.270 103 S C -0.072 174.609 174.600 0.136 0.000 1.194 103 S CA -0.995 57.301 58.200 0.159 0.000 0.990 103 S CB 0.684 63.979 63.200 0.158 0.000 1.029 103 S HN 0.395 nan 8.310 nan 0.000 0.560 104 K N 1.406 121.857 120.400 0.085 0.000 2.336 104 K HA 0.273 4.593 4.320 0.000 0.000 0.262 104 K C -2.527 174.099 176.600 0.043 0.000 0.992 104 K CA -1.547 54.764 56.287 0.041 0.000 0.927 104 K CB -0.431 32.086 32.500 0.028 0.000 0.956 104 K HN 0.444 nan 8.250 nan 0.000 0.495 105 P HA -0.031 nan 4.420 nan 0.000 0.265 105 P C 0.135 177.425 177.300 -0.018 0.000 1.193 105 P CA 0.190 63.211 63.100 -0.131 0.000 0.765 105 P CB 0.107 31.681 31.700 -0.210 0.000 0.823 106 F N 1.233 121.223 119.950 0.066 0.000 2.749 106 F HA 0.501 5.029 4.527 0.001 0.000 0.300 106 F C 0.403 176.276 175.800 0.122 0.000 1.103 106 F CA -0.238 57.831 58.000 0.114 0.000 1.342 106 F CB 0.056 39.165 39.000 0.182 0.000 1.098 106 F HN 0.117 nan 8.300 nan 0.000 0.586 107 M N 0.456 119.922 119.600 -0.224 0.000 2.365 107 M HA 0.466 4.947 4.480 0.000 0.000 0.288 107 M C -1.526 174.541 176.300 -0.388 0.000 1.152 107 M CA -0.252 54.926 55.300 -0.205 0.000 0.948 107 M CB 1.967 34.491 32.600 -0.126 0.000 1.729 107 M HN -0.118 nan 8.290 nan 0.000 0.487 108 S N 4.193 119.712 115.700 -0.302 0.000 2.616 108 S HA 0.923 5.393 4.470 0.000 0.000 0.277 108 S C -0.937 173.435 174.600 -0.380 0.000 1.234 108 S CA -0.709 57.297 58.200 -0.324 0.000 1.028 108 S CB 1.203 64.276 63.200 -0.211 0.000 0.988 108 S HN 0.644 nan 8.310 nan 0.000 0.522 109 L N -0.923 120.064 121.223 -0.393 0.000 2.940 109 L HA 1.024 5.364 4.340 0.000 0.000 0.270 109 L C -0.634 176.049 176.870 -0.311 0.000 1.030 109 L CA -0.883 53.737 54.840 -0.367 0.000 0.928 109 L CB 1.358 43.096 42.059 -0.534 0.000 1.506 109 L HN 0.728 nan 8.230 nan 0.000 0.405 110 G N 0.354 108.994 108.800 -0.266 0.000 2.742 110 G HA2 0.607 4.567 3.960 0.000 0.000 0.296 110 G HA3 0.607 4.567 3.960 0.000 0.000 0.296 110 G C -1.247 173.488 174.900 -0.275 0.000 1.436 110 G CA -0.925 44.008 45.100 -0.277 0.000 0.928 110 G HN 0.777 nan 8.290 nan 0.000 0.520 111 I N 1.896 122.237 120.570 -0.382 0.000 2.752 111 I HA 0.220 4.390 4.170 0.000 0.000 0.289 111 I C 1.053 177.026 176.117 -0.240 0.000 1.197 111 I CA 0.673 61.758 61.300 -0.358 0.000 1.432 111 I CB 0.757 38.390 38.000 -0.611 0.000 1.359 111 I HN 0.606 nan 8.210 nan 0.000 0.571 112 S N 6.512 122.119 115.700 -0.156 0.000 2.732 112 S HA 0.735 5.205 4.470 0.000 0.000 0.293 112 S C -0.704 173.850 174.600 -0.078 0.000 1.159 112 S CA -0.979 57.163 58.200 -0.097 0.000 0.847 112 S CB 1.833 64.992 63.200 -0.069 0.000 1.169 112 S HN 0.397 nan 8.310 nan 0.000 0.501 113 I N 1.316 121.856 120.570 -0.050 0.000 2.404 113 I HA 0.430 4.600 4.170 0.000 0.000 0.293 113 I C -0.488 175.612 176.117 -0.028 0.000 0.992 113 I CA -0.507 60.764 61.300 -0.048 0.000 1.149 113 I CB 1.821 39.798 38.000 -0.039 0.000 1.315 113 I HN 0.621 nan 8.210 nan 0.000 0.446 114 M N 8.444 128.033 119.600 -0.019 0.000 2.243 114 M HA 0.636 5.116 4.480 0.000 0.000 0.324 114 M C -1.246 175.086 176.300 0.055 0.000 1.031 114 M CA -0.519 54.805 55.300 0.039 0.000 0.949 114 M CB 1.495 34.151 32.600 0.093 0.000 1.615 114 M HN 0.634 nan 8.290 nan 0.000 0.430 115 I N 0.369 120.970 120.570 0.052 0.000 3.108 115 I HA 0.622 4.793 4.170 0.000 0.000 0.312 115 I C -0.927 175.230 176.117 0.066 0.000 1.095 115 I CA -1.035 60.296 61.300 0.052 0.000 1.000 115 I CB 1.890 39.907 38.000 0.027 0.000 1.229 115 I HN 0.513 nan 8.210 nan 0.000 0.454 116 K N 2.745 123.187 120.400 0.070 0.000 2.276 116 K HA 0.315 4.635 4.320 0.000 0.000 0.283 116 K C -0.247 176.381 176.600 0.046 0.000 1.044 116 K CA -0.458 55.868 56.287 0.064 0.000 0.944 116 K CB 0.751 33.294 32.500 0.070 0.000 1.012 116 K HN 0.749 nan 8.250 nan 0.000 0.472 117 K N 1.852 122.276 120.400 0.040 0.000 2.504 117 K HA 0.098 4.418 4.320 0.000 0.000 0.278 117 K C 1.205 177.821 176.600 0.028 0.000 1.025 117 K CA 1.423 57.728 56.287 0.031 0.000 1.093 117 K CB 0.177 32.694 32.500 0.028 0.000 0.873 117 K HN 1.017 nan 8.250 nan 0.000 0.483 118 G N 2.201 111.015 108.800 0.023 0.000 2.238 118 G HA2 -0.230 3.731 3.960 0.000 0.000 0.217 118 G HA3 -0.230 3.731 3.960 0.000 0.000 0.217 118 G C 0.178 175.090 174.900 0.020 0.000 0.996 118 G CA -0.184 44.928 45.100 0.020 0.000 0.632 118 G HN 0.570 nan 8.290 nan 0.000 0.503 119 T N 4.033 118.601 114.554 0.023 0.000 2.888 119 T HA 0.454 4.804 4.350 0.000 0.000 0.301 119 T C -1.493 173.214 174.700 0.012 0.000 1.001 119 T CA 0.165 62.278 62.100 0.022 0.000 1.147 119 T CB 1.699 70.583 68.868 0.026 0.000 0.931 119 T HN 0.218 nan 8.240 nan 0.000 0.541 120 P HA 0.264 nan 4.420 nan 0.000 0.228 120 P C -0.857 176.439 177.300 -0.007 0.000 1.748 120 P CA -0.084 63.017 63.100 0.002 0.000 0.909 120 P CB -0.192 31.509 31.700 0.002 0.000 1.882 121 I N 1.034 121.599 120.570 -0.009 0.000 2.498 121 I HA 0.247 4.417 4.170 0.000 0.000 0.290 121 I C 0.909 177.014 176.117 -0.019 0.000 1.032 121 I CA -0.634 60.652 61.300 -0.023 0.000 1.073 121 I CB 2.285 40.263 38.000 -0.037 0.000 1.251 121 I HN 0.034 nan 8.210 nan 0.000 0.426 122 E N 2.841 123.029 120.200 -0.021 0.000 2.606 122 E HA 0.139 4.489 4.350 0.000 0.000 0.224 122 E C -0.070 176.523 176.600 -0.011 0.000 0.930 122 E CA 0.005 56.397 56.400 -0.012 0.000 1.125 122 E CB 1.109 30.805 29.700 -0.008 0.000 1.123 122 E HN 0.713 nan 8.360 nan 0.000 0.522 123 S N -1.478 114.211 115.700 -0.018 0.000 2.655 123 S HA 0.561 5.031 4.470 0.000 0.000 0.266 123 S C 0.655 175.250 174.600 -0.008 0.000 1.149 123 S CA -0.335 57.863 58.200 -0.002 0.000 0.818 123 S CB 0.919 64.124 63.200 0.007 0.000 1.130 123 S HN -0.042 nan 8.310 nan 0.000 0.476 124 A N 0.650 123.501 122.820 0.052 0.000 1.902 124 A HA 0.172 4.492 4.320 0.000 0.000 0.217 124 A C 2.312 179.914 177.584 0.030 0.000 1.181 124 A CA 2.462 54.556 52.037 0.095 0.000 0.623 124 A CB -2.053 17.168 19.000 0.368 0.000 0.818 124 A HN 1.447 nan 8.150 nan 0.000 0.443 125 E N 0.427 120.639 120.200 0.021 0.000 2.058 125 E HA -0.298 4.053 4.350 0.000 0.000 0.194 125 E C 1.595 178.175 176.600 -0.033 0.000 0.997 125 E CA 1.794 58.188 56.400 -0.010 0.000 0.801 125 E CB -1.068 28.621 29.700 -0.018 0.000 0.746 125 E HN 0.668 nan 8.360 nan 0.000 0.450 126 D N 0.329 120.704 120.400 -0.042 0.000 2.106 126 D HA -0.133 4.507 4.640 0.000 0.000 0.191 126 D C 2.085 178.331 176.300 -0.091 0.000 0.997 126 D CA 1.333 55.301 54.000 -0.054 0.000 0.834 126 D CB -0.387 40.383 40.800 -0.049 0.000 0.956 126 D HN 0.445 nan 8.370 nan 0.000 0.448 127 L N 0.773 121.895 121.223 -0.168 0.000 2.017 127 L HA -0.177 4.163 4.340 0.000 0.000 0.208 127 L C 2.522 179.249 176.870 -0.239 0.000 1.073 127 L CA 1.494 56.139 54.840 -0.325 0.000 0.745 127 L CB -0.654 40.968 42.059 -0.727 0.000 0.894 127 L HN 0.104 nan 8.230 nan 0.000 0.432 128 S N -0.911 114.698 115.700 -0.151 0.000 2.442 128 S HA -0.127 4.344 4.470 0.000 0.000 0.236 128 S C 1.927 176.531 174.600 0.007 0.000 1.007 128 S CA 0.672 58.875 58.200 0.004 0.000 0.965 128 S CB -0.125 63.110 63.200 0.059 0.000 0.773 128 S HN 0.288 nan 8.310 nan 0.000 0.504 129 K N 1.054 121.441 120.400 -0.022 0.000 2.166 129 K HA 0.145 4.465 4.320 0.000 0.000 0.201 129 K C 1.187 177.772 176.600 -0.025 0.000 1.052 129 K CA 0.746 57.023 56.287 -0.017 0.000 0.969 129 K CB -0.302 32.187 32.500 -0.018 0.000 0.761 129 K HN 0.799 nan 8.250 nan 0.000 0.459 130 Q N -0.321 119.458 119.800 -0.035 0.000 2.166 130 Q HA 0.263 4.603 4.340 0.000 0.000 0.226 130 Q C 0.754 176.714 176.000 -0.066 0.000 0.989 130 Q CA -0.125 55.656 55.803 -0.037 0.000 0.966 130 Q CB 0.666 29.387 28.738 -0.028 0.000 1.173 130 Q HN 0.031 nan 8.270 nan 0.000 0.509 131 T N -6.749 107.766 114.554 -0.065 0.000 3.080 131 T HA 0.273 4.623 4.350 0.000 0.000 0.280 131 T C 1.397 176.066 174.700 -0.053 0.000 0.926 131 T CA 0.400 62.435 62.100 -0.108 0.000 0.883 131 T CB -0.408 68.412 68.868 -0.080 0.000 1.194 131 T HN 0.581 nan 8.240 nan 0.000 0.541 132 E N 2.077 122.265 120.200 -0.020 0.000 2.047 132 E HA 0.240 4.591 4.350 0.000 0.000 0.191 132 E C 0.976 177.592 176.600 0.028 0.000 0.987 132 E CA 0.952 57.355 56.400 0.005 0.000 0.799 132 E CB -0.702 29.002 29.700 0.008 0.000 0.752 132 E HN 0.814 nan 8.360 nan 0.000 0.449 133 I N 1.394 121.984 120.570 0.034 0.000 2.322 133 I HA 0.474 4.644 4.170 0.000 0.000 0.292 133 I C 0.558 176.749 176.117 0.123 0.000 1.060 133 I CA -0.773 60.572 61.300 0.075 0.000 1.309 133 I CB 1.212 39.246 38.000 0.057 0.000 1.415 133 I HN 0.387 nan 8.210 nan 0.000 0.492 134 A N 7.415 130.332 122.820 0.162 0.000 2.313 134 A HA 0.620 4.940 4.320 0.000 0.000 0.261 134 A C -0.772 176.943 177.584 0.219 0.000 1.090 134 A CA 0.052 52.212 52.037 0.205 0.000 0.807 134 A CB 0.389 19.557 19.000 0.280 0.000 1.055 134 A HN 0.726 nan 8.150 nan 0.000 0.492 135 Y N -2.395 117.986 120.300 0.137 0.000 2.558 135 Y HA 0.715 5.266 4.550 0.000 0.000 0.333 135 Y C -0.090 175.804 175.900 -0.010 0.000 1.125 135 Y CA -0.485 57.526 58.100 -0.148 0.000 1.039 135 Y CB 0.710 39.092 38.460 -0.131 0.000 1.331 135 Y HN 1.122 nan 8.280 nan 0.000 0.456 136 G N 0.196 109.045 108.800 0.081 0.000 2.663 136 G HA2 0.662 4.623 3.960 0.000 0.000 0.299 136 G HA3 0.662 4.623 3.960 0.000 0.000 0.299 136 G C -1.260 173.848 174.900 0.346 0.000 1.372 136 G CA -0.410 44.746 45.100 0.094 0.000 0.781 136 G HN 1.195 nan 8.290 nan 0.000 0.491 137 T N -2.444 112.403 114.554 0.488 0.000 2.742 137 T HA 0.713 5.064 4.350 0.000 0.000 0.282 137 T C -0.002 175.094 174.700 0.660 0.000 1.025 137 T CA -0.766 61.696 62.100 0.603 0.000 1.020 137 T CB 0.934 70.118 68.868 0.527 0.000 1.317 137 T HN 0.464 nan 8.240 nan 0.000 0.538 138 L N 2.041 123.579 121.223 0.525 0.000 2.467 138 L HA 0.191 4.532 4.340 0.000 0.000 0.270 138 L C 1.683 178.708 176.870 0.259 0.000 1.205 138 L CA -0.262 54.795 54.840 0.360 0.000 0.828 138 L CB 0.429 42.642 42.059 0.258 0.000 1.101 138 L HN 0.914 nan 8.230 nan 0.000 0.479 139 D N -0.331 120.159 120.400 0.150 0.000 2.378 139 D HA -0.057 4.583 4.640 0.000 0.000 0.227 139 D C 0.191 176.449 176.300 -0.070 0.000 1.012 139 D CA 0.542 54.515 54.000 -0.045 0.000 0.905 139 D CB 0.096 40.896 40.800 0.000 0.000 0.895 139 D HN 0.443 nan 8.370 nan 0.000 0.532 140 S N -2.460 113.252 115.700 0.020 0.000 2.567 140 S HA 0.630 5.100 4.470 0.000 0.000 0.270 140 S C -0.167 174.462 174.600 0.048 0.000 1.152 140 S CA -0.313 57.899 58.200 0.020 0.000 0.835 140 S CB 1.910 65.126 63.200 0.026 0.000 1.115 140 S HN 0.847 nan 8.310 nan 0.000 0.459 141 G N 0.861 109.684 108.800 0.038 0.000 2.371 141 G HA2 0.193 4.153 3.960 0.000 0.000 0.663 141 G HA3 0.193 4.153 3.960 0.000 0.000 0.663 141 G C 0.374 175.289 174.900 0.025 0.000 1.311 141 G CA -0.064 45.051 45.100 0.024 0.000 0.985 141 G HN 1.385 nan 8.290 nan 0.000 0.566 142 S N -0.675 115.027 115.700 0.003 0.000 2.383 142 S HA -0.129 4.342 4.470 0.000 0.000 0.229 142 S C 2.536 177.143 174.600 0.011 0.000 1.030 142 S CA 2.519 60.719 58.200 0.001 0.000 1.002 142 S CB -0.436 62.745 63.200 -0.030 0.000 0.829 142 S HN 0.877 nan 8.310 nan 0.000 0.467 143 T N 1.843 116.411 114.554 0.022 0.000 2.708 143 T HA -0.094 4.256 4.350 0.000 0.000 0.266 143 T C 1.838 176.686 174.700 0.246 0.000 1.037 143 T CA 1.366 63.510 62.100 0.074 0.000 1.146 143 T CB -0.203 68.729 68.868 0.106 0.000 0.865 143 T HN 0.409 nan 8.240 nan 0.000 0.435 144 K N 0.737 121.276 120.400 0.233 0.000 2.026 144 K HA -0.143 4.177 4.320 0.000 0.000 0.208 144 K C 2.271 178.882 176.600 0.019 0.000 1.048 144 K CA 1.217 57.653 56.287 0.248 0.000 0.929 144 K CB 0.018 32.604 32.500 0.143 0.000 0.713 144 K HN 0.114 nan 8.250 nan 0.000 0.439 145 E N 0.131 120.314 120.200 -0.028 0.000 2.153 145 E HA -0.191 4.159 4.350 0.000 0.000 0.194 145 E C 1.703 178.210 176.600 -0.156 0.000 0.988 145 E CA 0.819 57.144 56.400 -0.125 0.000 0.811 145 E CB -0.272 29.393 29.700 -0.059 0.000 0.746 145 E HN 0.359 nan 8.360 nan 0.000 0.466 146 F N 0.555 120.361 119.950 -0.238 0.000 2.095 146 F HA -0.230 4.297 4.527 0.000 0.000 0.298 146 F C 1.973 177.528 175.800 -0.408 0.000 1.104 146 F CA 1.365 59.154 58.000 -0.351 0.000 1.232 146 F CB -0.395 38.303 39.000 -0.503 0.000 0.987 146 F HN -0.099 nan 8.300 nan 0.000 0.475 147 F N 0.520 120.353 119.950 -0.194 0.000 2.146 147 F HA -0.065 4.462 4.527 0.000 0.000 0.298 147 F C 2.728 178.112 175.800 -0.692 0.000 1.096 147 F CA 1.667 59.507 58.000 -0.268 0.000 1.275 147 F CB -0.941 38.137 39.000 0.130 0.000 1.008 147 F HN -0.122 nan 8.300 nan 0.000 0.480 148 R N 0.269 120.165 120.500 -1.006 0.000 2.105 148 R HA -0.139 4.201 4.340 0.000 0.000 0.239 148 R C 2.005 177.920 176.300 -0.642 0.000 1.135 148 R CA 1.504 56.727 56.100 -1.462 0.000 0.967 148 R CB -0.024 29.629 30.300 -1.077 0.000 0.861 148 R HN 0.076 nan 8.270 nan 0.000 0.442 149 R N -0.666 119.571 120.500 -0.438 0.000 2.362 149 R HA 0.178 4.518 4.340 0.000 0.000 0.227 149 R C 0.757 176.901 176.300 -0.260 0.000 0.905 149 R CA 0.267 56.203 56.100 -0.272 0.000 1.067 149 R CB 0.154 30.328 30.300 -0.210 0.000 1.078 149 R HN 0.204 nan 8.270 nan 0.000 0.516 150 S N 1.039 116.522 115.700 -0.361 0.000 2.558 150 S HA 0.257 4.728 4.470 0.000 0.000 0.288 150 S C 1.359 175.894 174.600 -0.107 0.000 1.318 150 S CA 0.795 58.803 58.200 -0.321 0.000 1.056 150 S CB 0.928 63.886 63.200 -0.404 0.000 0.853 150 S HN 0.556 nan 8.310 nan 0.000 0.505 151 K N 4.027 124.382 120.400 -0.075 0.000 2.358 151 K HA 0.381 4.701 4.320 0.000 0.000 0.200 151 K C 0.527 177.120 176.600 -0.010 0.000 1.030 151 K CA 0.127 56.399 56.287 -0.025 0.000 1.097 151 K CB -0.383 32.099 32.500 -0.030 0.000 0.862 151 K HN 0.795 nan 8.250 nan 0.000 0.534 152 I N 1.356 121.920 120.570 -0.010 0.000 2.496 152 I HA 0.177 4.347 4.170 0.000 0.000 0.285 152 I C 1.970 178.056 176.117 -0.051 0.000 1.080 152 I CA -0.344 60.913 61.300 -0.071 0.000 1.404 152 I CB 1.502 39.388 38.000 -0.191 0.000 1.403 152 I HN 0.305 nan 8.210 nan 0.000 0.539 153 A N 6.602 129.385 122.820 -0.063 0.000 1.869 153 A HA -0.174 4.146 4.320 0.000 0.000 0.218 153 A C 2.187 179.772 177.584 0.003 0.000 1.203 153 A CA 2.172 54.199 52.037 -0.017 0.000 0.638 153 A CB -0.841 18.141 19.000 -0.030 0.000 0.831 153 A HN 0.636 nan 8.150 nan 0.000 0.450 154 V N -0.883 118.972 119.914 -0.099 0.000 2.252 154 V HA -0.286 3.834 4.120 0.000 0.000 0.249 154 V C 2.396 178.601 176.094 0.185 0.000 1.056 154 V CA 2.360 64.633 62.300 -0.046 0.000 1.022 154 V CB -1.146 30.550 31.823 -0.211 0.000 0.641 154 V HN 0.551 nan 8.190 nan 0.000 0.445 155 F N 0.360 120.433 119.950 0.205 0.000 2.216 155 F HA -0.115 4.413 4.527 0.001 0.000 0.300 155 F C 2.379 178.389 175.800 0.351 0.000 1.085 155 F CA 1.132 59.337 58.000 0.343 0.000 1.326 155 F CB -1.025 38.103 39.000 0.213 0.000 1.027 155 F HN 0.289 nan 8.300 nan 0.000 0.497 156 D N 0.572 121.197 120.400 0.376 0.000 2.144 156 D HA -0.176 4.465 4.640 0.000 0.000 0.200 156 D C 2.189 178.690 176.300 0.334 0.000 0.978 156 D CA 0.905 55.101 54.000 0.327 0.000 0.833 156 D CB 0.027 40.942 40.800 0.191 0.000 0.961 156 D HN 0.277 nan 8.370 nan 0.000 0.470 157 K N -0.206 120.359 120.400 0.274 0.000 2.057 157 K HA -0.087 4.234 4.320 0.000 0.000 0.206 157 K C 2.432 179.221 176.600 0.316 0.000 1.050 157 K CA 0.810 57.238 56.287 0.234 0.000 0.935 157 K CB 0.032 32.632 32.500 0.167 0.000 0.715 157 K HN 0.120 nan 8.250 nan 0.000 0.439 158 M N -0.450 119.398 119.600 0.413 0.000 2.132 158 M HA -0.190 4.290 4.480 0.000 0.000 0.263 158 M C 2.069 178.642 176.300 0.454 0.000 1.065 158 M CA 1.488 57.098 55.300 0.518 0.000 1.122 158 M CB -0.416 32.479 32.600 0.490 0.000 1.365 158 M HN 0.407 nan 8.290 nan 0.000 0.411 159 W N 1.068 122.531 121.300 0.272 0.000 2.381 159 W HA -0.171 4.490 4.660 0.000 0.000 0.301 159 W C 1.653 178.260 176.519 0.147 0.000 1.205 159 W CA 1.595 59.064 57.345 0.206 0.000 1.285 159 W CB -0.244 29.371 29.460 0.258 0.000 1.133 159 W HN 0.147 nan 8.180 nan 0.000 0.521 160 T N 0.412 115.022 114.554 0.093 0.000 2.759 160 T HA -0.302 4.048 4.350 0.000 0.000 0.269 160 T C 1.268 175.899 174.700 -0.114 0.000 1.042 160 T CA 2.020 64.086 62.100 -0.056 0.000 1.140 160 T CB -0.716 68.200 68.868 0.080 0.000 0.864 160 T HN 0.404 nan 8.240 nan 0.000 0.455 161 Y N 1.413 121.634 120.300 -0.131 0.000 2.153 161 Y HA 0.044 4.595 4.550 0.001 0.000 0.289 161 Y C 2.270 177.967 175.900 -0.338 0.000 1.119 161 Y CA 1.094 59.076 58.100 -0.197 0.000 1.116 161 Y CB -0.548 37.815 38.460 -0.162 0.000 1.004 161 Y HN 0.058 nan 8.280 nan 0.000 0.501 162 M N 0.345 119.451 119.600 -0.823 0.000 2.144 162 M HA -0.245 4.235 4.480 0.000 0.000 0.260 162 M C 2.454 178.264 176.300 -0.817 0.000 1.067 162 M CA 2.074 56.761 55.300 -1.022 0.000 1.095 162 M CB -0.460 31.819 32.600 -0.534 0.000 1.365 162 M HN 0.275 nan 8.290 nan 0.000 0.406 163 R N 0.541 120.558 120.500 -0.805 0.000 2.103 163 R HA -0.156 4.184 4.340 0.000 0.000 0.242 163 R C 1.020 177.086 176.300 -0.389 0.000 1.142 163 R CA 1.878 57.524 56.100 -0.757 0.000 0.960 163 R CB -0.060 29.641 30.300 -0.998 0.000 0.858 163 R HN 0.439 nan 8.270 nan 0.000 0.439 164 S N -1.485 113.980 115.700 -0.392 0.000 2.668 164 S HA 0.513 4.983 4.470 0.000 0.000 0.244 164 S C -0.363 174.057 174.600 -0.301 0.000 1.140 164 S CA -0.554 57.489 58.200 -0.263 0.000 1.134 164 S CB 1.293 64.387 63.200 -0.177 0.000 0.954 164 S HN 0.363 nan 8.310 nan 0.000 0.490 165 A N 1.225 123.764 122.820 -0.467 0.000 2.310 165 A HA 0.730 5.050 4.320 0.000 0.000 0.299 165 A C 0.008 177.421 177.584 -0.285 0.000 1.147 165 A CA -0.452 51.299 52.037 -0.478 0.000 0.818 165 A CB 0.569 19.018 19.000 -0.917 0.000 1.096 165 A HN 0.621 nan 8.150 nan 0.000 0.495 166 E N 1.750 121.845 120.200 -0.175 0.000 2.256 166 E HA 0.463 4.813 4.350 0.000 0.000 0.268 166 E C -2.326 174.225 176.600 -0.081 0.000 0.877 166 E CA -1.474 54.857 56.400 -0.114 0.000 0.757 166 E CB 1.306 30.958 29.700 -0.080 0.000 1.183 166 E HN 0.644 nan 8.360 nan 0.000 0.418 167 P HA 0.014 nan 4.420 nan 0.000 0.272 167 P C -0.525 176.700 177.300 -0.124 0.000 1.254 167 P CA -0.531 62.519 63.100 -0.084 0.000 0.795 167 P CB 0.471 32.127 31.700 -0.073 0.000 1.022 168 S N -0.030 115.610 115.700 -0.099 0.000 2.544 168 S HA 0.033 4.503 4.470 0.000 0.000 0.290 168 S C 0.996 175.482 174.600 -0.190 0.000 1.276 168 S CA -0.409 57.723 58.200 -0.114 0.000 1.075 168 S CB -0.291 62.929 63.200 0.034 0.000 0.849 168 S HN 0.327 nan 8.310 nan 0.000 0.494 169 V N 3.841 123.515 119.914 -0.400 0.000 3.646 169 V HA 0.395 4.515 4.120 0.000 0.000 0.277 169 V C 0.054 175.997 176.094 -0.252 0.000 1.274 169 V CA -0.113 62.002 62.300 -0.308 0.000 1.164 169 V CB -1.433 30.152 31.823 -0.398 0.000 0.926 169 V HN 0.624 nan 8.190 nan 0.000 0.442 170 F N 1.457 121.423 119.950 0.027 0.000 2.385 170 F HA 0.691 5.218 4.527 0.001 0.000 0.336 170 F C 0.378 176.197 175.800 0.032 0.000 1.100 170 F CA -0.865 57.179 58.000 0.074 0.000 1.116 170 F CB 1.566 40.603 39.000 0.061 0.000 1.166 170 F HN 0.046 nan 8.300 nan 0.000 0.511 171 V N 0.939 121.006 119.914 0.255 0.000 3.019 171 V HA 0.671 4.792 4.120 0.000 0.000 0.317 171 V C 0.158 176.321 176.094 0.116 0.000 1.094 171 V CA -1.002 61.349 62.300 0.085 0.000 1.000 171 V CB 2.128 33.905 31.823 -0.076 0.000 1.060 171 V HN 0.692 nan 8.190 nan 0.000 0.443 172 R N 0.644 121.183 120.500 0.065 0.000 2.282 172 R HA 0.330 4.670 4.340 0.000 0.000 0.195 172 R C 0.767 177.117 176.300 0.083 0.000 0.909 172 R CA 0.875 57.020 56.100 0.075 0.000 1.039 172 R CB 0.090 30.422 30.300 0.054 0.000 1.015 172 R HN 1.067 nan 8.270 nan 0.000 0.513 173 T N -5.409 109.185 114.554 0.067 0.000 2.843 173 T HA 0.263 4.613 4.350 0.000 0.000 0.302 173 T C 0.815 175.570 174.700 0.092 0.000 1.232 173 T CA -0.708 61.446 62.100 0.090 0.000 1.009 173 T CB 1.796 70.708 68.868 0.074 0.000 1.254 173 T HN -0.140 nan 8.240 nan 0.000 0.504 174 T N 1.227 115.875 114.554 0.157 0.000 2.746 174 T HA -0.036 4.314 4.350 0.000 0.000 0.267 174 T C 2.394 177.175 174.700 0.135 0.000 1.039 174 T CA 1.761 63.997 62.100 0.227 0.000 1.142 174 T CB -0.849 68.172 68.868 0.254 0.000 0.866 174 T HN 0.863 nan 8.240 nan 0.000 0.444 175 A N 1.288 124.167 122.820 0.099 0.000 1.908 175 A HA -0.178 4.143 4.320 0.000 0.000 0.218 175 A C 2.216 179.805 177.584 0.009 0.000 1.181 175 A CA 2.018 54.094 52.037 0.065 0.000 0.627 175 A CB -0.644 18.391 19.000 0.059 0.000 0.818 175 A HN 0.622 nan 8.150 nan 0.000 0.445 176 E N -0.690 119.496 120.200 -0.023 0.000 2.051 176 E HA -0.114 4.236 4.350 0.000 0.000 0.192 176 E C 2.118 178.618 176.600 -0.168 0.000 0.991 176 E CA 1.009 57.364 56.400 -0.075 0.000 0.799 176 E CB -0.436 29.226 29.700 -0.063 0.000 0.748 176 E HN 0.516 nan 8.360 nan 0.000 0.449 177 G N 0.487 109.094 108.800 -0.322 0.000 2.440 177 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 177 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 177 G C 1.650 176.397 174.900 -0.255 0.000 1.154 177 G CA 1.078 45.729 45.100 -0.748 0.000 0.767 177 G HN 0.238 nan 8.290 nan 0.000 0.552 178 V N 1.539 121.433 119.914 -0.034 0.000 2.295 178 V HA -0.123 3.997 4.120 0.000 0.000 0.246 178 V C 3.332 179.465 176.094 0.064 0.000 1.049 178 V CA 2.045 64.409 62.300 0.107 0.000 1.024 178 V CB -0.938 30.958 31.823 0.121 0.000 0.648 178 V HN 0.483 nan 8.190 nan 0.000 0.447 179 A N 0.054 122.882 122.820 0.013 0.000 1.902 179 A HA -0.270 4.050 4.320 0.000 0.000 0.217 179 A C 2.394 179.971 177.584 -0.013 0.000 1.181 179 A CA 2.125 54.163 52.037 0.001 0.000 0.623 179 A CB -0.596 18.394 19.000 -0.018 0.000 0.818 179 A HN 0.493 nan 8.150 nan 0.000 0.443 180 R N -0.473 119.990 120.500 -0.063 0.000 2.105 180 R HA -0.107 4.233 4.340 0.000 0.000 0.239 180 R C 1.885 178.209 176.300 0.040 0.000 1.135 180 R CA 1.778 57.794 56.100 -0.138 0.000 0.967 180 R CB -0.391 29.648 30.300 -0.435 0.000 0.861 180 R HN 0.316 nan 8.270 nan 0.000 0.442 181 V N 0.673 120.710 119.914 0.204 0.000 2.270 181 V HA -0.198 3.922 4.120 0.000 0.000 0.245 181 V C 2.298 178.480 176.094 0.146 0.000 1.043 181 V CA 1.951 64.417 62.300 0.276 0.000 1.014 181 V CB -0.477 31.505 31.823 0.265 0.000 0.645 181 V HN 0.366 nan 8.190 nan 0.000 0.447 182 R N -0.031 120.528 120.500 0.098 0.000 2.193 182 R HA -0.071 4.269 4.340 0.000 0.000 0.229 182 R C 1.873 178.201 176.300 0.045 0.000 1.110 182 R CA 0.792 56.930 56.100 0.064 0.000 0.988 182 R CB -0.073 30.255 30.300 0.047 0.000 0.871 182 R HN 0.354 nan 8.270 nan 0.000 0.458 183 K N -0.661 119.760 120.400 0.035 0.000 2.358 183 K HA 0.184 4.504 4.320 0.000 0.000 0.200 183 K C 0.878 177.489 176.600 0.019 0.000 1.030 183 K CA 0.260 56.557 56.287 0.016 0.000 1.097 183 K CB 1.164 33.660 32.500 -0.007 0.000 0.862 183 K HN -0.074 nan 8.250 nan 0.000 0.534 184 S N 1.196 116.924 115.700 0.046 0.000 2.634 184 S HA 0.027 4.497 4.470 0.000 0.000 0.221 184 S C 0.760 175.398 174.600 0.064 0.000 0.952 184 S CA 0.647 58.882 58.200 0.057 0.000 0.930 184 S CB 0.013 63.281 63.200 0.113 0.000 0.780 184 S HN 0.419 nan 8.310 nan 0.000 0.498 185 K N 0.548 120.979 120.400 0.053 0.000 3.035 185 K HA -0.142 4.179 4.320 0.000 0.000 0.262 185 K C 1.105 177.738 176.600 0.054 0.000 1.024 185 K CA 1.248 57.562 56.287 0.045 0.000 0.748 185 K CB -2.950 29.570 32.500 0.033 0.000 1.247 185 K HN 1.499 nan 8.250 nan 0.000 0.482 186 G N -1.454 107.389 108.800 0.071 0.000 2.148 186 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 186 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 186 G C 0.684 175.633 174.900 0.082 0.000 0.981 186 G CA 0.656 45.797 45.100 0.070 0.000 0.670 186 G HN 0.918 nan 8.290 nan 0.000 0.528 187 K N -0.807 119.658 120.400 0.108 0.000 2.437 187 K HA 0.346 4.667 4.320 0.000 0.000 0.205 187 K C -0.362 176.370 176.600 0.220 0.000 1.026 187 K CA -0.321 56.040 56.287 0.124 0.000 1.153 187 K CB 0.405 32.962 32.500 0.096 0.000 0.863 187 K HN 0.563 nan 8.250 nan 0.000 0.502 188 Y N 0.115 120.456 120.300 0.068 0.000 2.441 188 Y HA 0.479 5.029 4.550 0.000 0.000 0.334 188 Y C -1.630 174.347 175.900 0.127 0.000 1.061 188 Y CA -1.393 56.764 58.100 0.095 0.000 1.032 188 Y CB 1.597 40.096 38.460 0.066 0.000 1.266 188 Y HN -0.006 nan 8.280 nan 0.000 0.441 189 A N 5.312 127.848 122.820 -0.473 0.000 2.331 189 A HA 0.583 4.904 4.320 0.000 0.000 0.320 189 A C -2.352 174.946 177.584 -0.477 0.000 1.138 189 A CA -0.549 51.312 52.037 -0.294 0.000 0.790 189 A CB 0.535 19.459 19.000 -0.128 0.000 1.206 189 A HN 0.649 nan 8.150 nan 0.000 0.470 190 Y N 3.278 123.394 120.300 -0.307 0.000 2.331 190 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 190 Y C -0.888 175.011 175.900 -0.002 0.000 0.976 190 Y CA -1.413 56.608 58.100 -0.131 0.000 1.137 190 Y CB 0.978 39.500 38.460 0.104 0.000 1.172 190 Y HN 0.543 nan 8.280 nan 0.000 0.478 191 L N 8.707 129.853 121.223 -0.129 0.000 2.283 191 L HA 0.433 4.774 4.340 0.000 0.000 0.287 191 L C -0.268 176.337 176.870 -0.441 0.000 1.073 191 L CA -0.220 54.516 54.840 -0.174 0.000 0.822 191 L CB 0.091 42.204 42.059 0.090 0.000 1.186 191 L HN 0.690 nan 8.230 nan 0.000 0.436 192 L N -0.006 120.944 121.223 -0.455 0.000 2.389 192 L HA 0.643 4.983 4.340 0.000 0.000 0.249 192 L C -0.777 175.987 176.870 -0.176 0.000 1.083 192 L CA -1.135 53.474 54.840 -0.386 0.000 0.876 192 L CB 1.754 43.465 42.059 -0.580 0.000 1.489 192 L HN 0.306 nan 8.230 nan 0.000 0.412 193 E N 0.763 120.910 120.200 -0.089 0.000 2.344 193 E HA 0.081 4.432 4.350 0.000 0.000 0.270 193 E C 0.924 177.521 176.600 -0.005 0.000 1.021 193 E CA 0.406 56.770 56.400 -0.061 0.000 0.887 193 E CB 1.386 31.087 29.700 0.002 0.000 0.997 193 E HN 0.756 nan 8.360 nan 0.000 0.429 194 S N 2.358 118.029 115.700 -0.049 0.000 2.400 194 S HA -0.318 4.152 4.470 0.000 0.000 0.234 194 S C 1.951 176.615 174.600 0.106 0.000 1.049 194 S CA 2.156 60.356 58.200 -0.001 0.000 1.039 194 S CB -1.020 62.147 63.200 -0.056 0.000 0.856 194 S HN 0.730 nan 8.310 nan 0.000 0.465 195 T N 0.426 115.060 114.554 0.132 0.000 2.652 195 T HA -0.080 4.270 4.350 0.000 0.000 0.267 195 T C 1.756 176.794 174.700 0.563 0.000 1.039 195 T CA 1.676 63.977 62.100 0.336 0.000 1.153 195 T CB -0.622 68.485 68.868 0.400 0.000 0.863 195 T HN 0.299 nan 8.240 nan 0.000 0.428 196 M N 1.944 121.799 119.600 0.425 0.000 2.159 196 M HA 0.066 4.546 4.480 0.000 0.000 0.263 196 M C 2.281 178.772 176.300 0.318 0.000 1.063 196 M CA 0.982 56.507 55.300 0.375 0.000 1.110 196 M CB -1.018 31.761 32.600 0.299 0.000 1.374 196 M HN 0.206 nan 8.290 nan 0.000 0.411 197 N N 0.477 119.314 118.700 0.228 0.000 2.069 197 N HA -0.179 4.562 4.740 0.000 0.000 0.191 197 N C 1.542 177.176 175.510 0.207 0.000 1.031 197 N CA 1.635 54.785 53.050 0.166 0.000 0.852 197 N CB -0.076 38.466 38.487 0.091 0.000 1.018 197 N HN 0.469 nan 8.380 nan 0.000 0.423 198 E N -1.262 119.115 120.200 0.295 0.000 2.110 198 E HA -0.202 4.148 4.350 0.000 0.000 0.193 198 E C 1.655 178.487 176.600 0.388 0.000 0.988 198 E CA 0.864 57.483 56.400 0.366 0.000 0.804 198 E CB -0.221 29.741 29.700 0.437 0.000 0.745 198 E HN 0.453 nan 8.360 nan 0.000 0.458 199 Y N 1.418 121.847 120.300 0.214 0.000 2.114 199 Y HA -0.229 4.322 4.550 0.001 0.000 0.284 199 Y C 1.933 177.771 175.900 -0.103 0.000 1.143 199 Y CA 1.294 59.252 58.100 -0.237 0.000 1.135 199 Y CB -0.209 37.920 38.460 -0.551 0.000 0.980 199 Y HN -0.044 nan 8.280 nan 0.000 0.499 200 I N 0.984 121.443 120.570 -0.185 0.000 2.264 200 I HA -0.299 3.871 4.170 0.000 0.000 0.248 200 I C 2.414 178.443 176.117 -0.146 0.000 1.111 200 I CA 1.793 62.956 61.300 -0.227 0.000 1.382 200 I CB -1.508 36.498 38.000 0.010 0.000 1.060 200 I HN 0.423 nan 8.210 nan 0.000 0.418 201 E N 0.535 120.720 120.200 -0.026 0.000 2.219 201 E HA -0.228 4.122 4.350 0.000 0.000 0.198 201 E C 1.196 177.795 176.600 -0.001 0.000 0.998 201 E CA 0.959 57.373 56.400 0.023 0.000 0.818 201 E CB 0.214 29.971 29.700 0.095 0.000 0.741 201 E HN 0.440 nan 8.360 nan 0.000 0.477 202 Q N 0.425 120.189 119.800 -0.060 0.000 2.212 202 Q HA 0.126 4.467 4.340 0.000 0.000 0.213 202 Q C -0.506 175.400 176.000 -0.156 0.000 0.874 202 Q CA 0.151 55.923 55.803 -0.052 0.000 0.965 202 Q CB 0.662 29.404 28.738 0.007 0.000 1.074 202 Q HN 0.033 nan 8.270 nan 0.000 0.473 203 R N 0.738 121.122 120.500 -0.193 0.000 2.494 203 R HA 0.399 4.739 4.340 0.000 0.000 0.305 203 R C -0.004 176.241 176.300 -0.092 0.000 0.959 203 R CA -0.619 55.365 56.100 -0.194 0.000 0.864 203 R CB 1.537 31.651 30.300 -0.310 0.000 1.159 203 R HN 0.002 nan 8.270 nan 0.000 0.446 204 K N 3.001 123.366 120.400 -0.060 0.000 2.380 204 K HA 0.055 4.375 4.320 0.000 0.000 0.267 204 K C -1.380 175.206 176.600 -0.023 0.000 0.990 204 K CA -0.904 55.367 56.287 -0.028 0.000 0.946 204 K CB 0.460 32.951 32.500 -0.016 0.000 0.937 204 K HN 0.320 nan 8.250 nan 0.000 0.491 205 P HA 0.074 nan 4.420 nan 0.000 0.253 205 P C -0.776 176.525 177.300 0.001 0.000 1.508 205 P CA -0.074 63.025 63.100 -0.001 0.000 0.883 205 P CB -0.549 31.154 31.700 0.005 0.000 1.519 206 c N 1.104 119.701 118.600 -0.006 0.000 3.899 206 c HA -0.118 4.452 4.570 0.000 0.000 0.297 206 c C 1.062 175.160 174.090 0.013 0.000 1.371 206 c CA 0.879 57.209 56.329 0.001 0.000 2.088 206 c CB -3.143 39.370 42.510 0.005 0.000 1.346 206 c HN 0.522 nan 8.230 nan 0.000 0.658 207 D N -0.651 119.760 120.400 0.017 0.000 2.440 207 D HA 0.176 4.816 4.640 0.000 0.000 0.216 207 D C 0.565 176.887 176.300 0.037 0.000 1.150 207 D CA 0.721 54.737 54.000 0.026 0.000 0.832 207 D CB 0.089 40.904 40.800 0.026 0.000 0.992 207 D HN 0.714 nan 8.370 nan 0.000 0.502 208 T N -1.812 112.765 114.554 0.039 0.000 2.926 208 T HA 0.760 5.111 4.350 0.000 0.000 0.289 208 T C -0.007 174.723 174.700 0.050 0.000 1.054 208 T CA -0.930 61.202 62.100 0.053 0.000 1.015 208 T CB 2.333 71.243 68.868 0.069 0.000 1.167 208 T HN 0.248 nan 8.240 nan 0.000 0.526 209 M N -0.586 119.046 119.600 0.055 0.000 2.562 209 M HA 0.565 5.045 4.480 0.000 0.000 0.281 209 M C -1.616 174.713 176.300 0.049 0.000 1.195 209 M CA -1.087 54.244 55.300 0.052 0.000 0.888 209 M CB 2.220 34.845 32.600 0.041 0.000 1.731 209 M HN 0.670 nan 8.290 nan 0.000 0.493 210 K N 2.239 122.670 120.400 0.050 0.000 2.143 210 K HA 0.725 5.045 4.320 0.000 0.000 0.272 210 K C -1.217 175.397 176.600 0.024 0.000 1.001 210 K CA -0.526 55.784 56.287 0.038 0.000 0.915 210 K CB 1.460 33.989 32.500 0.047 0.000 1.047 210 K HN 0.746 nan 8.250 nan 0.000 0.458 211 V N -0.312 119.608 119.914 0.011 0.000 2.962 211 V HA 0.840 4.960 4.120 0.000 0.000 0.313 211 V C 0.044 176.138 176.094 -0.000 0.000 1.099 211 V CA -0.073 62.230 62.300 0.005 0.000 0.971 211 V CB 0.798 32.623 31.823 0.002 0.000 1.028 211 V HN 1.087 nan 8.190 nan 0.000 0.430 212 G N 1.520 110.320 108.800 0.001 0.000 2.855 212 G HA2 0.343 4.303 3.960 0.000 0.000 0.352 212 G HA3 0.343 4.303 3.960 0.000 0.000 0.352 212 G C 0.239 175.139 174.900 -0.000 0.000 1.415 212 G CA 0.009 45.111 45.100 0.003 0.000 0.871 212 G HN 2.148 nan 8.290 nan 0.000 0.543 213 G N -0.423 108.379 108.800 0.004 0.000 2.580 213 G HA2 0.520 4.480 3.960 0.000 0.000 0.278 213 G HA3 0.520 4.480 3.960 0.000 0.000 0.278 213 G C 0.134 175.025 174.900 -0.014 0.000 1.212 213 G CA -0.176 44.920 45.100 -0.006 0.000 0.939 213 G HN 0.840 nan 8.290 nan 0.000 0.513 214 N N -0.763 117.913 118.700 -0.041 0.000 2.525 214 N HA 0.138 4.878 4.740 0.000 0.000 0.271 214 N C 1.119 176.584 175.510 -0.075 0.000 1.194 214 N CA -0.630 52.369 53.050 -0.085 0.000 0.964 214 N CB 1.614 40.026 38.487 -0.124 0.000 1.126 214 N HN 0.130 nan 8.380 nan 0.000 0.452 215 L N 0.479 121.609 121.223 -0.156 0.000 2.291 215 L HA 0.005 4.345 4.340 0.000 0.000 0.214 215 L C 0.673 177.421 176.870 -0.203 0.000 1.120 215 L CA 1.276 56.029 54.840 -0.145 0.000 0.799 215 L CB -0.688 41.068 42.059 -0.506 0.000 0.925 215 L HN 0.681 nan 8.230 nan 0.000 0.446 216 D N -4.147 116.057 120.400 -0.328 0.000 2.838 216 D HA 0.357 4.998 4.640 0.000 0.000 0.334 216 D C -0.885 175.278 176.300 -0.229 0.000 1.315 216 D CA -0.686 53.154 54.000 -0.266 0.000 0.917 216 D CB 0.972 41.503 40.800 -0.449 0.000 1.435 216 D HN -0.264 nan 8.370 nan 0.000 0.517 217 S N -1.004 114.583 115.700 -0.190 0.000 2.614 217 S HA 0.724 5.195 4.470 0.000 0.000 0.288 217 S C -0.724 173.756 174.600 -0.201 0.000 1.137 217 S CA -0.814 57.276 58.200 -0.183 0.000 0.992 217 S CB 1.558 64.680 63.200 -0.130 0.000 1.026 217 S HN 0.478 nan 8.310 nan 0.000 0.486 218 K N 0.615 120.865 120.400 -0.251 0.000 2.395 218 K HA 0.821 5.141 4.320 0.000 0.000 0.272 218 K C -0.470 175.918 176.600 -0.353 0.000 0.984 218 K CA -1.223 54.898 56.287 -0.278 0.000 0.816 218 K CB 1.257 33.583 32.500 -0.290 0.000 1.504 218 K HN 0.686 nan 8.250 nan 0.000 0.375 219 G N -0.257 108.294 108.800 -0.414 0.000 2.649 219 G HA2 0.547 4.507 3.960 0.000 0.000 0.290 219 G HA3 0.547 4.507 3.960 0.000 0.000 0.290 219 G C -2.116 172.449 174.900 -0.559 0.000 1.426 219 G CA -0.500 44.284 45.100 -0.527 0.000 0.794 219 G HN 0.231 nan 8.290 nan 0.000 0.483 220 Y N -0.392 119.540 120.300 -0.615 0.000 2.361 220 Y HA 0.719 5.270 4.550 0.002 0.000 0.332 220 Y C 0.878 176.301 175.900 -0.796 0.000 1.101 220 Y CA -0.747 56.925 58.100 -0.715 0.000 1.137 220 Y CB 2.156 40.060 38.460 -0.927 0.000 1.207 220 Y HN 0.751 nan 8.280 nan 0.000 0.463 221 G N 2.025 110.759 108.800 -0.111 0.000 2.574 221 G HA2 0.631 4.591 3.960 0.000 0.000 0.299 221 G HA3 0.631 4.591 3.960 0.000 0.000 0.299 221 G C -1.315 173.956 174.900 0.619 0.000 1.298 221 G CA -0.971 44.272 45.100 0.240 0.000 0.952 221 G HN 0.562 nan 8.290 nan 0.000 0.477 222 I N 1.358 122.255 120.570 0.544 0.000 2.416 222 I HA 0.404 4.574 4.170 0.000 0.000 0.288 222 I C 0.767 177.010 176.117 0.209 0.000 1.051 222 I CA -0.229 61.266 61.300 0.325 0.000 1.375 222 I CB 1.386 39.495 38.000 0.182 0.000 1.407 222 I HN 0.494 nan 8.210 nan 0.000 0.516 223 A N 5.138 127.987 122.820 0.049 0.000 2.324 223 A HA 0.833 5.154 4.320 0.000 0.000 0.330 223 A C -0.104 177.361 177.584 -0.197 0.000 1.165 223 A CA -0.401 51.500 52.037 -0.226 0.000 0.813 223 A CB 1.119 19.826 19.000 -0.488 0.000 1.197 223 A HN 0.725 nan 8.150 nan 0.000 0.484 224 T N 0.137 114.550 114.554 -0.234 0.000 2.903 224 T HA 0.777 5.127 4.350 0.000 0.000 0.299 224 T C -3.149 171.418 174.700 -0.222 0.000 1.093 224 T CA -1.957 60.030 62.100 -0.188 0.000 1.002 224 T CB 1.824 70.613 68.868 -0.131 0.000 1.127 224 T HN 0.436 nan 8.240 nan 0.000 0.488 225 P HA 0.179 nan 4.420 nan 0.000 0.270 225 P C -0.487 176.711 177.300 -0.170 0.000 1.223 225 P CA -0.463 62.514 63.100 -0.204 0.000 0.785 225 P CB 0.631 32.229 31.700 -0.170 0.000 0.923 226 K N 0.701 120.998 120.400 -0.171 0.000 2.448 226 K HA 0.243 4.563 4.320 0.000 0.000 0.278 226 K C 1.300 177.844 176.600 -0.094 0.000 1.009 226 K CA 0.952 57.163 56.287 -0.128 0.000 0.995 226 K CB -0.360 32.067 32.500 -0.122 0.000 0.917 226 K HN 0.855 nan 8.250 nan 0.000 0.481 227 G N 1.390 110.146 108.800 -0.073 0.000 2.179 227 G HA2 -0.302 3.659 3.960 0.000 0.000 0.260 227 G HA3 -0.302 3.659 3.960 0.000 0.000 0.260 227 G C 0.238 175.104 174.900 -0.056 0.000 0.977 227 G CA 0.446 45.513 45.100 -0.055 0.000 0.641 227 G HN 0.612 nan 8.290 nan 0.000 0.533 228 S N 0.676 116.333 115.700 -0.071 0.000 2.537 228 S HA 0.427 4.898 4.470 0.000 0.000 0.286 228 S C 1.652 176.220 174.600 -0.053 0.000 1.299 228 S CA 0.940 59.097 58.200 -0.071 0.000 1.067 228 S CB 0.697 63.841 63.200 -0.094 0.000 0.864 228 S HN 1.579 nan 8.310 nan 0.000 0.494 229 S N 4.769 120.442 115.700 -0.046 0.000 2.803 229 S HA 0.185 4.655 4.470 0.000 0.000 0.228 229 S C 0.985 175.572 174.600 -0.023 0.000 0.953 229 S CA -0.183 58.001 58.200 -0.027 0.000 0.983 229 S CB -0.326 62.861 63.200 -0.021 0.000 0.784 229 S HN 0.756 nan 8.310 nan 0.000 0.498 230 L N -0.114 121.084 121.223 -0.040 0.000 2.577 230 L HA 0.343 4.684 4.340 0.000 0.000 0.225 230 L C 2.522 179.387 176.870 -0.008 0.000 1.053 230 L CA 0.605 55.424 54.840 -0.034 0.000 0.866 230 L CB -0.597 41.397 42.059 -0.108 0.000 1.132 230 L HN 0.508 nan 8.230 nan 0.000 0.486 231 G N 0.664 109.448 108.800 -0.026 0.000 2.529 231 G HA2 -0.434 3.526 3.960 0.000 0.000 0.219 231 G HA3 -0.434 3.526 3.960 0.000 0.000 0.219 231 G C 1.213 176.119 174.900 0.010 0.000 1.177 231 G CA 1.541 46.632 45.100 -0.015 0.000 0.773 231 G HN 0.410 nan 8.290 nan 0.000 0.573 232 N N 1.128 119.836 118.700 0.013 0.000 2.025 232 N HA -0.022 4.718 4.740 0.000 0.000 0.194 232 N C 2.446 177.980 175.510 0.041 0.000 1.044 232 N CA 2.226 55.291 53.050 0.024 0.000 0.851 232 N CB -0.565 37.936 38.487 0.023 0.000 1.036 232 N HN 0.281 nan 8.380 nan 0.000 0.422 233 A N -0.005 122.851 122.820 0.060 0.000 1.908 233 A HA -0.098 4.222 4.320 0.000 0.000 0.218 233 A C 2.471 180.101 177.584 0.077 0.000 1.181 233 A CA 1.783 53.879 52.037 0.099 0.000 0.627 233 A CB -1.014 18.069 19.000 0.138 0.000 0.818 233 A HN 0.224 nan 8.150 nan 0.000 0.445 234 V N 0.704 120.661 119.914 0.072 0.000 2.407 234 V HA -0.254 3.866 4.120 0.000 0.000 0.248 234 V C 2.428 178.529 176.094 0.013 0.000 1.055 234 V CA 2.332 64.663 62.300 0.053 0.000 1.049 234 V CB -1.056 30.805 31.823 0.063 0.000 0.662 234 V HN 0.782 nan 8.190 nan 0.000 0.455 235 N N 0.257 118.970 118.700 0.023 0.000 2.142 235 N HA -0.117 4.623 4.740 0.000 0.000 0.186 235 N C 1.675 177.176 175.510 -0.014 0.000 1.023 235 N CA 1.503 54.566 53.050 0.022 0.000 0.852 235 N CB -0.249 38.256 38.487 0.030 0.000 0.998 235 N HN 0.434 nan 8.380 nan 0.000 0.424 236 L N -0.382 120.826 121.223 -0.025 0.000 2.141 236 L HA -0.037 4.303 4.340 0.000 0.000 0.209 236 L C 2.385 179.134 176.870 -0.202 0.000 1.094 236 L CA 1.083 55.892 54.840 -0.051 0.000 0.763 236 L CB -0.658 41.411 42.059 0.016 0.000 0.908 236 L HN 0.250 nan 8.230 nan 0.000 0.437 237 A N -0.160 122.453 122.820 -0.344 0.000 1.898 237 A HA -0.114 4.206 4.320 0.000 0.000 0.216 237 A C 2.355 179.768 177.584 -0.285 0.000 1.181 237 A CA 1.418 53.060 52.037 -0.658 0.000 0.620 237 A CB -0.704 17.974 19.000 -0.535 0.000 0.819 237 A HN 0.158 nan 8.150 nan 0.000 0.442 238 V N 0.355 120.194 119.914 -0.125 0.000 2.287 238 V HA -0.281 3.839 4.120 0.000 0.000 0.248 238 V C 2.590 178.674 176.094 -0.016 0.000 1.053 238 V CA 2.060 64.346 62.300 -0.022 0.000 1.027 238 V CB -0.809 31.054 31.823 0.067 0.000 0.646 238 V HN 0.580 nan 8.190 nan 0.000 0.447 239 L N -0.249 120.957 121.223 -0.027 0.000 2.042 239 L HA -0.242 4.098 4.340 0.000 0.000 0.210 239 L C 2.610 179.468 176.870 -0.020 0.000 1.076 239 L CA 1.993 56.826 54.840 -0.012 0.000 0.749 239 L CB -0.665 41.388 42.059 -0.010 0.000 0.893 239 L HN 0.332 nan 8.230 nan 0.000 0.432 240 K N 0.704 121.070 120.400 -0.057 0.000 2.057 240 K HA -0.148 4.172 4.320 0.000 0.000 0.206 240 K C 2.162 178.753 176.600 -0.014 0.000 1.050 240 K CA 1.169 57.437 56.287 -0.031 0.000 0.935 240 K CB -0.044 32.429 32.500 -0.045 0.000 0.715 240 K HN 0.246 nan 8.250 nan 0.000 0.439 241 L N 0.826 122.027 121.223 -0.035 0.000 2.131 241 L HA -0.184 4.156 4.340 0.000 0.000 0.210 241 L C 2.198 179.080 176.870 0.020 0.000 1.092 241 L CA 1.226 56.061 54.840 -0.008 0.000 0.759 241 L CB -0.421 41.622 42.059 -0.026 0.000 0.903 241 L HN 0.257 nan 8.230 nan 0.000 0.435 242 D N 0.219 120.636 120.400 0.027 0.000 2.149 242 D HA -0.150 4.490 4.640 0.000 0.000 0.201 242 D C 2.277 178.595 176.300 0.030 0.000 0.972 242 D CA 1.442 55.468 54.000 0.043 0.000 0.835 242 D CB 0.304 41.133 40.800 0.048 0.000 0.966 242 D HN 0.310 nan 8.370 nan 0.000 0.476 243 E N 0.288 120.500 120.200 0.020 0.000 2.150 243 E HA -0.167 4.183 4.350 0.000 0.000 0.193 243 E C 1.945 178.557 176.600 0.020 0.000 0.985 243 E CA 1.295 57.706 56.400 0.018 0.000 0.814 243 E CB -0.948 28.761 29.700 0.015 0.000 0.752 243 E HN 0.535 nan 8.360 nan 0.000 0.466 244 Q N -1.590 118.223 119.800 0.022 0.000 2.472 244 Q HA 0.262 4.603 4.340 0.000 0.000 0.208 244 Q C 1.501 177.517 176.000 0.026 0.000 0.958 244 Q CA 0.337 56.154 55.803 0.023 0.000 0.932 244 Q CB 0.536 29.289 28.738 0.024 0.000 1.007 244 Q HN 0.697 nan 8.270 nan 0.000 0.508 245 G N 1.165 109.984 108.800 0.031 0.000 2.159 245 G HA2 -0.317 3.643 3.960 0.000 0.000 0.256 245 G HA3 -0.317 3.643 3.960 0.000 0.000 0.256 245 G C 0.542 175.472 174.900 0.049 0.000 0.977 245 G CA 0.413 45.536 45.100 0.039 0.000 0.652 245 G HN 0.426 nan 8.290 nan 0.000 0.531 246 L N 0.036 121.286 121.223 0.044 0.000 2.141 246 L HA 0.175 4.516 4.340 0.000 0.000 0.209 246 L C 2.772 179.682 176.870 0.066 0.000 1.094 246 L CA 1.668 56.534 54.840 0.043 0.000 0.763 246 L CB -0.180 41.892 42.059 0.022 0.000 0.908 246 L HN 0.428 nan 8.230 nan 0.000 0.437 247 L N -0.767 120.509 121.223 0.089 0.000 2.093 247 L HA -0.179 4.161 4.340 0.000 0.000 0.208 247 L C 2.173 179.170 176.870 0.211 0.000 1.085 247 L CA 0.993 55.933 54.840 0.166 0.000 0.755 247 L CB -0.776 41.404 42.059 0.202 0.000 0.904 247 L HN 0.302 nan 8.230 nan 0.000 0.435 248 D N 0.448 120.931 120.400 0.138 0.000 2.097 248 D HA -0.200 4.440 4.640 0.000 0.000 0.197 248 D C 2.074 178.462 176.300 0.148 0.000 0.984 248 D CA 1.163 55.236 54.000 0.122 0.000 0.826 248 D CB -0.032 40.815 40.800 0.078 0.000 0.973 248 D HN 0.268 nan 8.370 nan 0.000 0.460 249 K N 0.657 121.130 120.400 0.122 0.000 2.063 249 K HA -0.181 4.140 4.320 0.000 0.000 0.208 249 K C 2.213 178.908 176.600 0.158 0.000 1.048 249 K CA 0.800 57.157 56.287 0.116 0.000 0.928 249 K CB -0.161 32.384 32.500 0.075 0.000 0.713 249 K HN -0.036 nan 8.250 nan 0.000 0.442 250 L N 1.900 123.235 121.223 0.186 0.000 2.056 250 L HA -0.129 4.211 4.340 0.000 0.000 0.207 250 L C 2.467 179.659 176.870 0.537 0.000 1.078 250 L CA 1.767 56.768 54.840 0.269 0.000 0.749 250 L CB -0.493 41.611 42.059 0.074 0.000 0.901 250 L HN 0.183 nan 8.230 nan 0.000 0.433 251 K N -0.864 119.842 120.400 0.510 0.000 2.057 251 K HA -0.176 4.144 4.320 0.000 0.000 0.207 251 K C 1.838 178.635 176.600 0.329 0.000 1.049 251 K CA 1.502 58.004 56.287 0.359 0.000 0.931 251 K CB -0.053 32.402 32.500 -0.076 0.000 0.714 251 K HN 0.355 nan 8.250 nan 0.000 0.440 252 N N 1.438 120.312 118.700 0.290 0.000 2.223 252 N HA -0.187 4.553 4.740 0.000 0.000 0.185 252 N C 1.583 177.260 175.510 0.278 0.000 1.016 252 N CA 1.032 54.306 53.050 0.375 0.000 0.863 252 N CB -0.153 38.535 38.487 0.335 0.000 0.983 252 N HN 0.338 nan 8.380 nan 0.000 0.429 253 K N 0.186 120.702 120.400 0.194 0.000 1.985 253 K HA -0.143 4.177 4.320 0.000 0.000 0.210 253 K C 1.587 178.136 176.600 -0.084 0.000 1.047 253 K CA 1.358 57.635 56.287 -0.017 0.000 0.932 253 K CB -0.223 32.174 32.500 -0.173 0.000 0.716 253 K HN 0.146 nan 8.250 nan 0.000 0.439 254 W N -0.673 120.781 121.300 0.256 0.000 2.678 254 W HA 0.019 4.680 4.660 0.002 0.000 0.256 254 W C 1.968 178.528 176.519 0.069 0.000 1.280 254 W CA -0.330 57.114 57.345 0.165 0.000 1.345 254 W CB 0.003 29.566 29.460 0.172 0.000 1.118 254 W HN 0.243 nan 8.180 nan 0.000 0.629 255 W N -1.999 119.284 121.300 -0.029 0.000 2.580 255 W HA -0.056 4.604 4.660 -0.000 0.000 0.287 255 W C 1.363 177.591 176.519 -0.484 0.000 1.175 255 W CA 0.971 58.101 57.345 -0.358 0.000 1.409 255 W CB -0.487 28.437 29.460 -0.893 0.000 1.101 255 W HN -0.049 nan 8.180 nan 0.000 0.558 256 Y N -0.312 120.193 120.300 0.341 0.000 2.594 256 Y HA 0.048 4.599 4.550 0.001 0.000 0.283 256 Y C 2.060 178.022 175.900 0.103 0.000 1.140 256 Y CA 0.107 58.319 58.100 0.187 0.000 1.261 256 Y CB -1.154 37.402 38.460 0.161 0.000 1.358 256 Y HN -0.264 nan 8.280 nan 0.000 0.513 257 D N 0.985 121.506 120.400 0.201 0.000 2.144 257 D HA -0.127 4.514 4.640 0.000 0.000 0.199 257 D C 1.096 177.412 176.300 0.027 0.000 0.984 257 D CA 1.383 55.433 54.000 0.084 0.000 0.834 257 D CB -0.148 40.664 40.800 0.021 0.000 0.955 257 D HN 0.325 nan 8.370 nan 0.000 0.465 258 K N 0.622 121.025 120.400 0.006 0.000 2.410 258 K HA 0.205 4.525 4.320 0.000 0.000 0.200 258 K C 0.949 177.572 176.600 0.037 0.000 1.023 258 K CA -0.318 55.962 56.287 -0.010 0.000 1.149 258 K CB 0.894 33.358 32.500 -0.062 0.000 0.859 258 K HN -0.018 nan 8.250 nan 0.000 0.514 259 G N 0.889 109.726 108.800 0.063 0.000 2.664 259 G HA2 -0.065 3.895 3.960 0.000 0.000 0.242 259 G HA3 -0.065 3.895 3.960 0.000 0.000 0.242 259 G C 0.149 175.066 174.900 0.029 0.000 1.225 259 G CA -0.224 44.908 45.100 0.052 0.000 0.849 259 G HN 0.247 nan 8.290 nan 0.000 0.581 260 E N -1.058 119.144 120.200 0.004 0.000 2.490 260 E HA 0.115 4.466 4.350 0.000 0.000 0.209 260 E C 0.400 177.005 176.600 0.008 0.000 0.971 260 E CA -0.245 56.155 56.400 0.000 0.000 0.988 260 E CB 0.623 30.310 29.700 -0.021 0.000 1.029 260 E HN 0.403 nan 8.360 nan 0.000 0.496 261 c N 0.000 118.611 118.600 0.018 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.343 56.329 0.024 0.000 1.963 261 c CB 0.000 42.524 42.510 0.023 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568