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 2pj3_1_C DATA FIRST_RESID 5 DATA SEQUENCE TGHSYEKYNN WETIEAWTKQ VTSENPDLIS RTAIGTTFLG NNIYLLKVGK DATA SEQUENCE PGPNKPAIFM DcGFHAREWI SHAFcQWFVR EAVLTYGYES HMTEFLNKLD DATA SEQUENCE FYVLPVLNID GYIYTWTKNR MWRKTRSTNA GTTcIGTDPN RNFDAGWcTT DATA SEQUENCE GASTDPcDET YcGSAAESEK ETKALADFIR NNSSIKAYLT IHSYSQMILY DATA SEQUENCE PYSYDYKLPE NNAELNNLAK AAVKELATLY GTKYTYGPGA TTIYPAAGGS DATA SEQUENCE DDWAYDQGIK YSFTFELRDK GRYGFILPES QIQATCEETM LAIKYVTNYV DATA SEQUENCE LGHL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.682 174.700 -0.029 0.000 1.109 5 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 5 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 6 G N 1.396 110.190 108.800 -0.010 0.000 2.441 6 G HA2 0.364 4.324 3.960 -0.000 0.000 0.243 6 G HA3 0.364 4.324 3.960 -0.000 0.000 0.243 6 G C -0.129 174.770 174.900 -0.002 0.000 1.281 6 G CA -0.055 45.048 45.100 0.006 0.000 0.854 6 G HN 0.824 nan 8.290 nan 0.000 0.560 7 H N 0.612 119.634 119.070 -0.080 0.000 2.652 7 H HA 0.424 4.980 4.556 -0.000 0.000 0.349 7 H C -0.546 174.686 175.328 -0.160 0.000 1.099 7 H CA 0.440 56.397 56.048 -0.151 0.000 1.417 7 H CB 1.377 31.039 29.762 -0.166 0.000 1.457 7 H HN 0.420 nan 8.280 nan 0.000 0.568 8 S N 3.763 118.986 115.700 -0.794 0.000 2.548 8 S HA 0.204 4.674 4.470 -0.000 0.000 0.276 8 S C -0.255 173.955 174.600 -0.649 0.000 1.129 8 S CA -0.669 57.241 58.200 -0.484 0.000 0.931 8 S CB 0.668 63.752 63.200 -0.193 0.000 1.068 8 S HN 0.595 nan 8.310 nan 0.000 0.480 9 Y N 2.182 122.372 120.300 -0.183 0.000 2.561 9 Y HA 0.123 4.673 4.550 -0.000 0.000 0.291 9 Y C 1.927 177.910 175.900 0.139 0.000 1.141 9 Y CA 0.941 59.038 58.100 -0.005 0.000 1.303 9 Y CB 0.264 38.745 38.460 0.036 0.000 1.015 9 Y HN 0.817 nan 8.280 nan 0.000 0.547 10 E N -0.497 119.804 120.200 0.168 0.000 2.569 10 E HA 0.238 4.588 4.350 -0.000 0.000 0.205 10 E C -0.354 176.195 176.600 -0.084 0.000 1.006 10 E CA -0.196 56.258 56.400 0.090 0.000 0.985 10 E CB 0.274 30.051 29.700 0.129 0.000 1.060 10 E HN 0.150 nan 8.360 nan 0.000 0.460 11 K N 0.488 120.799 120.400 -0.148 0.000 2.480 11 K HA 0.350 4.670 4.320 -0.000 0.000 0.258 11 K C -1.335 175.145 176.600 -0.200 0.000 0.990 11 K CA -1.050 55.119 56.287 -0.197 0.000 0.857 11 K CB 1.448 33.904 32.500 -0.074 0.000 1.384 11 K HN -0.059 nan 8.250 nan 0.000 0.446 12 Y N 1.135 121.530 120.300 0.159 0.000 2.335 12 Y HA 0.146 4.695 4.550 -0.000 0.000 0.331 12 Y C 0.454 176.500 175.900 0.244 0.000 1.094 12 Y CA -0.319 57.913 58.100 0.220 0.000 1.253 12 Y CB 0.385 39.050 38.460 0.342 0.000 1.203 12 Y HN 0.277 nan 8.280 nan 0.000 0.508 13 N N 3.862 122.693 118.700 0.218 0.000 2.399 13 N HA 0.147 4.887 4.740 -0.000 0.000 0.295 13 N C -0.464 174.836 175.510 -0.349 0.000 1.048 13 N CA -0.679 52.329 53.050 -0.069 0.000 0.886 13 N CB 1.369 39.761 38.487 -0.158 0.000 1.185 13 N HN 0.761 nan 8.380 nan 0.000 0.487 14 N N 0.401 118.493 118.700 -1.013 0.000 2.354 14 N HA -0.024 4.716 4.740 -0.000 0.000 0.246 14 N C 0.851 176.099 175.510 -0.435 0.000 1.285 14 N CA -0.674 51.491 53.050 -1.475 0.000 0.925 14 N CB 1.457 39.019 38.487 -1.542 0.000 1.174 14 N HN 0.635 nan 8.380 nan 0.000 0.478 15 W N 0.797 121.866 121.300 -0.386 0.000 2.358 15 W HA -0.203 4.457 4.660 -0.000 0.000 0.303 15 W C 1.684 178.181 176.519 -0.036 0.000 1.208 15 W CA 1.471 58.800 57.345 -0.027 0.000 1.274 15 W CB -0.029 29.476 29.460 0.074 0.000 1.138 15 W HN 0.810 nan 8.180 nan 0.000 0.515 16 E N -0.290 119.751 120.200 -0.265 0.000 2.085 16 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 16 E C 1.984 178.388 176.600 -0.327 0.000 0.994 16 E CA 2.352 58.564 56.400 -0.313 0.000 0.801 16 E CB -0.253 29.355 29.700 -0.154 0.000 0.743 16 E HN 0.068 nan 8.360 nan 0.000 0.453 17 T N 0.869 115.263 114.554 -0.268 0.000 2.777 17 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 17 T C 1.869 176.490 174.700 -0.131 0.000 1.040 17 T CA 1.113 63.112 62.100 -0.168 0.000 1.141 17 T CB -0.107 68.676 68.868 -0.142 0.000 0.868 17 T HN 0.186 nan 8.240 nan 0.000 0.444 18 I N 0.934 121.380 120.570 -0.207 0.000 2.252 18 I HA -0.141 4.028 4.170 -0.000 0.000 0.245 18 I C 2.745 178.686 176.117 -0.293 0.000 1.102 18 I CA 1.307 62.521 61.300 -0.143 0.000 1.385 18 I CB -0.376 37.585 38.000 -0.065 0.000 1.064 18 I HN 0.343 nan 8.210 nan 0.000 0.414 19 E N 1.512 121.218 120.200 -0.823 0.000 2.058 19 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 19 E C 2.274 178.635 176.600 -0.399 0.000 0.997 19 E CA 1.554 57.501 56.400 -0.756 0.000 0.801 19 E CB -0.051 29.117 29.700 -0.887 0.000 0.746 19 E HN 0.471 nan 8.360 nan 0.000 0.450 20 A N 0.498 123.140 122.820 -0.297 0.000 1.933 20 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 20 A C 1.864 179.350 177.584 -0.164 0.000 1.175 20 A CA 1.407 53.325 52.037 -0.199 0.000 0.628 20 A CB -1.155 17.762 19.000 -0.139 0.000 0.814 20 A HN 0.717 nan 8.150 nan 0.000 0.444 21 W N 1.776 122.879 121.300 -0.329 0.000 2.388 21 W HA -0.211 4.449 4.660 -0.000 0.000 0.294 21 W C 2.438 178.770 176.519 -0.312 0.000 1.212 21 W CA 2.810 59.927 57.345 -0.380 0.000 1.271 21 W CB -0.472 28.649 29.460 -0.565 0.000 1.126 21 W HN 0.401 nan 8.180 nan 0.000 0.535 22 T N -1.157 113.198 114.554 -0.332 0.000 2.788 22 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 22 T C 1.867 176.245 174.700 -0.538 0.000 1.044 22 T CA 1.688 63.455 62.100 -0.554 0.000 1.139 22 T CB -0.592 68.095 68.868 -0.301 0.000 0.867 22 T HN 0.315 nan 8.240 nan 0.000 0.454 23 K N 0.740 120.874 120.400 -0.443 0.000 2.057 23 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 23 K C 2.660 179.066 176.600 -0.324 0.000 1.050 23 K CA 1.269 57.344 56.287 -0.353 0.000 0.935 23 K CB -0.218 32.110 32.500 -0.286 0.000 0.715 23 K HN 0.560 nan 8.250 nan 0.000 0.439 24 Q N 0.383 119.976 119.800 -0.346 0.000 2.046 24 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 24 Q C 2.006 177.796 176.000 -0.350 0.000 0.975 24 Q CA 1.381 57.009 55.803 -0.291 0.000 0.836 24 Q CB 0.014 28.610 28.738 -0.238 0.000 0.896 24 Q HN 0.231 nan 8.270 nan 0.000 0.428 25 V N 0.528 120.093 119.914 -0.581 0.000 2.626 25 V HA -0.196 3.924 4.120 -0.000 0.000 0.252 25 V C 1.826 177.689 176.094 -0.386 0.000 1.067 25 V CA 2.289 64.258 62.300 -0.551 0.000 1.081 25 V CB -0.421 30.820 31.823 -0.970 0.000 0.686 25 V HN 0.533 nan 8.190 nan 0.000 0.468 26 T N 0.300 114.625 114.554 -0.383 0.000 2.770 26 T HA -0.135 4.214 4.350 -0.000 0.000 0.263 26 T C 2.031 176.621 174.700 -0.184 0.000 1.039 26 T CA 1.791 63.738 62.100 -0.255 0.000 1.142 26 T CB -0.359 68.368 68.868 -0.235 0.000 0.868 26 T HN 0.788 nan 8.240 nan 0.000 0.435 27 S N 1.907 117.497 115.700 -0.183 0.000 2.399 27 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 27 S C 1.802 176.334 174.600 -0.113 0.000 1.022 27 S CA 0.922 59.043 58.200 -0.131 0.000 0.983 27 S CB -0.417 62.708 63.200 -0.124 0.000 0.803 27 S HN 0.575 nan 8.310 nan 0.000 0.480 28 E N 1.525 121.646 120.200 -0.132 0.000 2.285 28 E HA 0.088 4.437 4.350 -0.000 0.000 0.194 28 E C 0.080 176.627 176.600 -0.088 0.000 0.997 28 E CA 0.441 56.781 56.400 -0.101 0.000 0.845 28 E CB -0.018 29.619 29.700 -0.104 0.000 0.782 28 E HN 0.553 nan 8.360 nan 0.000 0.491 29 N N 0.796 119.432 118.700 -0.107 0.000 2.757 29 N HA 0.117 4.856 4.740 -0.000 0.000 0.296 29 N C -2.333 173.122 175.510 -0.092 0.000 1.874 29 N CA -0.878 52.116 53.050 -0.093 0.000 0.885 29 N CB 1.328 39.751 38.487 -0.106 0.000 1.242 29 N HN -0.003 nan 8.380 nan 0.000 0.488 30 P HA -0.076 nan 4.420 nan 0.000 0.218 30 P C 0.462 177.723 177.300 -0.065 0.000 1.148 30 P CA 1.298 64.358 63.100 -0.067 0.000 0.822 30 P CB 0.372 32.040 31.700 -0.053 0.000 0.784 31 D N -2.057 118.302 120.400 -0.068 0.000 2.342 31 D HA 0.119 4.759 4.640 -0.000 0.000 0.221 31 D C 1.141 177.366 176.300 -0.124 0.000 1.101 31 D CA 0.189 54.145 54.000 -0.075 0.000 0.837 31 D CB 0.327 41.095 40.800 -0.053 0.000 0.938 31 D HN 0.131 nan 8.370 nan 0.000 0.508 32 L N -0.655 120.489 121.223 -0.132 0.000 3.154 32 L HA 0.351 4.691 4.340 -0.000 0.000 0.280 32 L C -0.458 176.334 176.870 -0.130 0.000 1.134 32 L CA 0.372 55.103 54.840 -0.181 0.000 1.037 32 L CB 1.144 43.078 42.059 -0.208 0.000 1.571 32 L HN -0.231 nan 8.230 nan 0.000 0.576 33 I N -0.043 120.464 120.570 -0.106 0.000 2.533 33 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 33 I C -0.677 175.396 176.117 -0.073 0.000 1.056 33 I CA -0.516 60.729 61.300 -0.091 0.000 1.057 33 I CB 2.146 40.072 38.000 -0.125 0.000 1.240 33 I HN 0.046 nan 8.210 nan 0.000 0.423 34 S N 5.495 121.172 115.700 -0.038 0.000 2.568 34 S HA 0.732 5.201 4.470 -0.000 0.000 0.293 34 S C -0.762 173.846 174.600 0.013 0.000 1.089 34 S CA -0.962 57.230 58.200 -0.014 0.000 0.945 34 S CB 2.687 65.900 63.200 0.021 0.000 1.077 34 S HN 0.707 nan 8.310 nan 0.000 0.485 35 R N 0.776 121.284 120.500 0.014 0.000 2.534 35 R HA 0.670 5.010 4.340 -0.000 0.000 0.301 35 R C -0.737 175.634 176.300 0.119 0.000 0.961 35 R CA -0.261 55.867 56.100 0.046 0.000 0.871 35 R CB 1.609 31.877 30.300 -0.053 0.000 1.170 35 R HN 1.013 nan 8.270 nan 0.000 0.446 36 T N 0.007 114.672 114.554 0.185 0.000 2.831 36 T HA 0.813 5.163 4.350 -0.000 0.000 0.287 36 T C -0.777 174.072 174.700 0.248 0.000 1.070 36 T CA -0.929 61.292 62.100 0.202 0.000 1.010 36 T CB 1.845 70.819 68.868 0.177 0.000 1.264 36 T HN 0.572 nan 8.240 nan 0.000 0.532 37 A N 0.702 123.611 122.820 0.149 0.000 2.342 37 A HA 0.709 5.029 4.320 -0.000 0.000 0.323 37 A C 0.828 178.415 177.584 0.006 0.000 1.125 37 A CA -1.139 50.900 52.037 0.004 0.000 0.785 37 A CB 0.349 19.258 19.000 -0.150 0.000 1.221 37 A HN 1.151 nan 8.150 nan 0.000 0.463 38 I N -0.294 120.259 120.570 -0.028 0.000 3.883 38 I HA 0.580 4.750 4.170 -0.000 0.000 0.326 38 I C 0.613 176.735 176.117 0.008 0.000 1.283 38 I CA 0.367 61.673 61.300 0.011 0.000 1.161 38 I CB 0.066 38.036 38.000 -0.050 0.000 1.012 38 I HN 0.771 nan 8.210 nan 0.000 0.421 39 G N 1.010 109.787 108.800 -0.038 0.000 2.333 39 G HA2 0.355 4.315 3.960 -0.000 0.000 0.288 39 G HA3 0.355 4.315 3.960 -0.000 0.000 0.288 39 G C -0.934 173.918 174.900 -0.081 0.000 1.286 39 G CA -0.063 45.010 45.100 -0.044 0.000 0.865 39 G HN 0.306 nan 8.290 nan 0.000 0.506 40 T N -2.191 112.321 114.554 -0.070 0.000 2.916 40 T HA 0.795 5.145 4.350 -0.000 0.000 0.292 40 T C 0.601 175.261 174.700 -0.065 0.000 1.064 40 T CA 0.410 62.462 62.100 -0.080 0.000 1.011 40 T CB 1.471 70.298 68.868 -0.069 0.000 1.152 40 T HN 1.660 nan 8.240 nan 0.000 0.510 41 T N -0.588 113.927 114.554 -0.065 0.000 2.770 41 T HA 0.362 4.711 4.350 -0.000 0.000 0.281 41 T C 0.956 175.670 174.700 0.023 0.000 0.981 41 T CA -0.722 61.363 62.100 -0.024 0.000 0.955 41 T CB 0.236 69.080 68.868 -0.040 0.000 1.060 41 T HN 0.530 nan 8.240 nan 0.000 0.531 42 F N 0.551 120.466 119.950 -0.058 0.000 2.120 42 F HA -0.001 4.526 4.527 -0.000 0.000 0.300 42 F C 1.766 177.544 175.800 -0.036 0.000 1.095 42 F CA 1.493 59.468 58.000 -0.043 0.000 1.249 42 F CB -0.484 38.496 39.000 -0.033 0.000 0.995 42 F HN 0.428 nan 8.300 nan 0.000 0.480 43 L N -0.363 120.838 121.223 -0.036 0.000 2.591 43 L HA 0.222 4.562 4.340 -0.000 0.000 0.228 43 L C 1.564 178.369 176.870 -0.110 0.000 1.133 43 L CA 0.625 55.394 54.840 -0.119 0.000 0.880 43 L CB -0.812 41.264 42.059 0.028 0.000 1.033 43 L HN 0.471 nan 8.230 nan 0.000 0.450 44 G N -0.185 108.555 108.800 -0.100 0.000 2.131 44 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.223 44 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.223 44 G C -0.013 174.866 174.900 -0.035 0.000 0.990 44 G CA -0.452 44.602 45.100 -0.076 0.000 0.671 44 G HN 0.340 nan 8.290 nan 0.000 0.521 45 N N 0.600 119.281 118.700 -0.032 0.000 2.518 45 N HA 0.201 4.941 4.740 -0.000 0.000 0.283 45 N C 0.111 175.585 175.510 -0.061 0.000 1.119 45 N CA -0.237 52.814 53.050 0.001 0.000 0.983 45 N CB 0.481 38.949 38.487 -0.030 0.000 1.139 45 N HN 0.445 nan 8.380 nan 0.000 0.465 46 N N 0.996 119.655 118.700 -0.069 0.000 2.475 46 N HA 0.139 4.879 4.740 -0.000 0.000 0.267 46 N C -0.159 175.126 175.510 -0.375 0.000 1.169 46 N CA -0.112 52.747 53.050 -0.318 0.000 0.947 46 N CB 0.934 39.037 38.487 -0.641 0.000 1.061 46 N HN 0.365 nan 8.380 nan 0.000 0.466 47 I N 4.041 124.436 120.570 -0.292 0.000 2.278 47 I HA 0.076 4.246 4.170 -0.000 0.000 0.296 47 I C -0.407 175.635 176.117 -0.125 0.000 1.121 47 I CA -0.302 60.901 61.300 -0.163 0.000 1.267 47 I CB -0.420 37.516 38.000 -0.107 0.000 1.447 47 I HN 0.370 nan 8.210 nan 0.000 0.509 48 Y N 5.913 126.332 120.300 0.198 0.000 2.304 48 Y HA 0.415 4.964 4.550 -0.000 0.000 0.327 48 Y C 0.000 175.971 175.900 0.118 0.000 1.209 48 Y CA -0.408 57.792 58.100 0.167 0.000 1.299 48 Y CB 0.950 39.540 38.460 0.217 0.000 1.249 48 Y HN 0.397 nan 8.280 nan 0.000 0.519 49 L N 4.093 125.467 121.223 0.251 0.000 2.410 49 L HA 0.576 4.916 4.340 -0.000 0.000 0.270 49 L C -1.699 175.272 176.870 0.167 0.000 0.983 49 L CA -0.535 54.388 54.840 0.137 0.000 0.822 49 L CB 1.297 43.340 42.059 -0.027 0.000 1.285 49 L HN 0.513 nan 8.230 nan 0.000 0.409 50 L N 4.502 125.820 121.223 0.157 0.000 2.295 50 L HA 0.524 4.864 4.340 -0.000 0.000 0.285 50 L C -0.165 176.803 176.870 0.163 0.000 1.035 50 L CA -0.590 54.323 54.840 0.121 0.000 0.806 50 L CB 1.450 43.555 42.059 0.077 0.000 1.214 50 L HN 0.599 nan 8.230 nan 0.000 0.426 51 K N 3.223 123.688 120.400 0.108 0.000 2.334 51 K HA 0.469 4.789 4.320 -0.000 0.000 0.265 51 K C -1.290 175.290 176.600 -0.034 0.000 1.039 51 K CA -0.498 55.781 56.287 -0.014 0.000 0.920 51 K CB 1.212 33.711 32.500 -0.001 0.000 1.160 51 K HN 0.362 nan 8.250 nan 0.000 0.451 52 V N 3.380 123.296 119.914 0.003 0.000 2.370 52 V HA 0.766 4.886 4.120 -0.000 0.000 0.279 52 V C 0.413 176.512 176.094 0.010 0.000 1.029 52 V CA -0.219 62.100 62.300 0.031 0.000 0.870 52 V CB 0.967 32.877 31.823 0.144 0.000 0.984 52 V HN 1.012 nan 8.190 nan 0.000 0.451 53 G N 3.790 112.544 108.800 -0.075 0.000 2.347 53 G HA2 0.333 4.293 3.960 -0.000 0.000 0.303 53 G HA3 0.333 4.293 3.960 -0.000 0.000 0.303 53 G C -1.550 173.244 174.900 -0.177 0.000 1.481 53 G CA -1.085 43.954 45.100 -0.101 0.000 0.914 53 G HN 0.641 nan 8.290 nan 0.000 0.638 54 K N 1.301 121.578 120.400 -0.204 0.000 2.349 54 K HA 0.574 4.893 4.320 -0.000 0.000 0.289 54 K C -2.152 174.406 176.600 -0.071 0.000 1.064 54 K CA -1.623 54.557 56.287 -0.177 0.000 0.947 54 K CB 0.618 33.036 32.500 -0.135 0.000 1.007 54 K HN 0.216 nan 8.250 nan 0.000 0.478 55 P HA 0.159 nan 4.420 nan 0.000 0.265 55 P C -0.571 176.726 177.300 -0.006 0.000 1.193 55 P CA -0.034 63.051 63.100 -0.026 0.000 0.765 55 P CB 1.050 32.736 31.700 -0.023 0.000 0.823 56 G N 2.709 111.512 108.800 0.006 0.000 2.523 56 G HA2 0.516 4.476 3.960 -0.000 0.000 0.291 56 G HA3 0.516 4.476 3.960 -0.000 0.000 0.291 56 G C -3.246 171.667 174.900 0.022 0.000 1.450 56 G CA -0.869 44.240 45.100 0.015 0.000 0.790 56 G HN 0.328 nan 8.290 nan 0.000 0.496 57 P HA 0.293 nan 4.420 nan 0.000 0.277 57 P C -0.039 177.279 177.300 0.029 0.000 1.240 57 P CA -0.226 62.889 63.100 0.026 0.000 0.798 57 P CB 0.661 32.374 31.700 0.021 0.000 0.979 58 N N -0.851 117.869 118.700 0.033 0.000 2.721 58 N HA -0.172 4.567 4.740 -0.000 0.000 0.249 58 N C -0.566 174.968 175.510 0.039 0.000 1.072 58 N CA 0.598 53.668 53.050 0.033 0.000 0.710 58 N CB -1.210 37.292 38.487 0.025 0.000 0.993 58 N HN 0.479 nan 8.380 nan 0.000 0.547 59 K N 0.754 121.182 120.400 0.046 0.000 2.297 59 K HA 0.261 4.581 4.320 -0.000 0.000 0.286 59 K C -2.144 174.495 176.600 0.064 0.000 1.053 59 K CA -1.400 54.917 56.287 0.050 0.000 0.940 59 K CB 0.724 33.249 32.500 0.042 0.000 1.019 59 K HN -0.018 nan 8.250 nan 0.000 0.475 60 P HA 0.111 nan 4.420 nan 0.000 0.273 60 P C -1.252 176.098 177.300 0.083 0.000 1.250 60 P CA -0.386 62.758 63.100 0.074 0.000 0.793 60 P CB 0.780 32.516 31.700 0.061 0.000 1.011 61 A N 0.469 123.353 122.820 0.108 0.000 2.587 61 A HA 0.716 5.036 4.320 -0.000 0.000 0.293 61 A C -1.215 176.412 177.584 0.072 0.000 1.087 61 A CA -0.622 51.478 52.037 0.104 0.000 0.692 61 A CB 0.962 20.113 19.000 0.251 0.000 1.291 61 A HN 0.392 nan 8.150 nan 0.000 0.407 62 I N 0.796 121.303 120.570 -0.105 0.000 2.441 62 I HA 0.426 4.596 4.170 -0.000 0.000 0.295 62 I C -1.112 174.887 176.117 -0.197 0.000 0.994 62 I CA -0.381 60.770 61.300 -0.249 0.000 1.144 62 I CB 1.753 39.331 38.000 -0.702 0.000 1.314 62 I HN 0.677 nan 8.210 nan 0.000 0.445 63 F N 7.380 127.295 119.950 -0.058 0.000 2.444 63 F HA 0.607 5.134 4.527 -0.000 0.000 0.342 63 F C -0.450 175.355 175.800 0.007 0.000 1.121 63 F CA -0.584 57.492 58.000 0.125 0.000 0.997 63 F CB 1.428 40.634 39.000 0.344 0.000 1.130 63 F HN 0.362 nan 8.300 nan 0.000 0.454 64 M N 6.718 126.077 119.600 -0.401 0.000 2.326 64 M HA 0.351 4.830 4.480 -0.000 0.000 0.306 64 M C -2.017 174.107 176.300 -0.293 0.000 1.054 64 M CA -0.478 54.689 55.300 -0.221 0.000 0.922 64 M CB 1.501 34.080 32.600 -0.035 0.000 1.632 64 M HN 0.718 nan 8.290 nan 0.000 0.436 65 D N 3.278 123.654 120.400 -0.040 0.000 2.340 65 D HA 0.699 5.338 4.640 -0.000 0.000 0.240 65 D C -1.304 175.056 176.300 0.100 0.000 1.001 65 D CA -0.491 53.569 54.000 0.100 0.000 0.888 65 D CB 1.816 42.874 40.800 0.430 0.000 1.310 65 D HN 0.614 nan 8.370 nan 0.000 0.474 66 c N -0.416 118.228 118.600 0.074 0.000 2.913 66 c HA 0.897 5.467 4.570 -0.000 0.000 0.322 66 c C 1.170 175.168 174.090 -0.153 0.000 1.292 66 c CA 0.046 56.367 56.329 -0.015 0.000 1.649 66 c CB 0.884 43.394 42.510 0.001 0.000 2.139 66 c HN 1.124 nan 8.230 nan 0.000 0.475 67 G N 0.297 108.854 108.800 -0.406 0.000 2.176 67 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 67 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 67 G C 0.357 175.179 174.900 -0.130 0.000 1.024 67 G CA 0.487 45.187 45.100 -0.667 0.000 0.755 67 G HN 0.660 nan 8.290 nan 0.000 0.507 68 F N 0.388 120.173 119.950 -0.275 0.000 2.091 68 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 68 F C 1.894 177.596 175.800 -0.164 0.000 1.103 68 F CA 2.017 59.870 58.000 -0.245 0.000 1.228 68 F CB -0.043 38.703 39.000 -0.424 0.000 0.984 68 F HN 0.461 nan 8.300 nan 0.000 0.477 69 H N -1.913 117.309 119.070 0.252 0.000 2.481 69 H HA 0.460 5.016 4.556 -0.000 0.000 0.333 69 H C 0.847 176.377 175.328 0.337 0.000 1.066 69 H CA -0.257 55.941 56.048 0.252 0.000 1.209 69 H CB 1.623 31.525 29.762 0.232 0.000 1.445 69 H HN 0.067 nan 8.280 nan 0.000 0.488 70 A N 3.739 126.856 122.820 0.495 0.000 1.902 70 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 70 A C 2.147 180.146 177.584 0.691 0.000 1.181 70 A CA 1.472 53.893 52.037 0.640 0.000 0.623 70 A CB -0.299 19.088 19.000 0.646 0.000 0.818 70 A HN 0.864 nan 8.150 nan 0.000 0.443 71 R N 0.191 120.907 120.500 0.360 0.000 2.307 71 R HA 0.050 4.390 4.340 -0.000 0.000 0.199 71 R C -0.289 176.116 176.300 0.174 0.000 1.000 71 R CA 0.813 56.978 56.100 0.107 0.000 1.023 71 R CB -0.311 29.827 30.300 -0.270 0.000 0.908 71 R HN 0.480 nan 8.270 nan 0.000 0.473 72 E N 1.077 121.541 120.200 0.439 0.000 2.110 72 E HA -0.010 4.340 4.350 -0.000 0.000 0.300 72 E C -0.298 176.719 176.600 0.695 0.000 1.278 72 E CA -0.510 56.218 56.400 0.547 0.000 1.365 72 E CB 0.029 30.042 29.700 0.522 0.000 1.283 72 E HN 0.342 nan 8.360 nan 0.000 0.490 73 W N 0.507 121.933 121.300 0.210 0.000 2.392 73 W HA -0.130 4.530 4.660 -0.000 0.000 0.279 73 W C 1.783 178.483 176.519 0.302 0.000 1.225 73 W CA 0.071 57.448 57.345 0.054 0.000 1.233 73 W CB -0.401 28.778 29.460 -0.469 0.000 1.122 73 W HN 0.430 nan 8.180 nan 0.000 0.561 74 I N 0.983 121.896 120.570 0.570 0.000 2.614 74 I HA -0.243 3.927 4.170 -0.000 0.000 0.258 74 I C 2.583 179.012 176.117 0.519 0.000 1.189 74 I CA 1.854 63.513 61.300 0.598 0.000 1.462 74 I CB -0.751 37.524 38.000 0.458 0.000 1.092 74 I HN -0.070 nan 8.210 nan 0.000 0.442 75 S N -0.035 115.968 115.700 0.506 0.000 2.348 75 S HA -0.267 4.203 4.470 -0.000 0.000 0.221 75 S C 2.062 176.874 174.600 0.352 0.000 1.033 75 S CA 1.577 60.005 58.200 0.381 0.000 1.010 75 S CB -1.020 62.325 63.200 0.242 0.000 0.891 75 S HN 0.571 nan 8.310 nan 0.000 0.442 76 H N 2.636 121.831 119.070 0.210 0.000 2.352 76 H HA 0.191 4.746 4.556 -0.000 0.000 0.299 76 H C 2.536 177.962 175.328 0.164 0.000 1.097 76 H CA 1.339 57.445 56.048 0.097 0.000 1.311 76 H CB -1.009 28.673 29.762 -0.134 0.000 1.377 76 H HN 0.604 nan 8.280 nan 0.000 0.504 77 A N 0.432 123.511 122.820 0.432 0.000 1.933 77 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 77 A C 2.178 179.972 177.584 0.350 0.000 1.175 77 A CA 1.433 53.683 52.037 0.355 0.000 0.628 77 A CB -0.942 18.310 19.000 0.420 0.000 0.814 77 A HN 0.418 nan 8.150 nan 0.000 0.444 78 F N 0.137 120.244 119.950 0.262 0.000 2.146 78 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 78 F C 2.433 178.411 175.800 0.297 0.000 1.096 78 F CA 1.313 59.466 58.000 0.256 0.000 1.275 78 F CB -0.702 38.406 39.000 0.179 0.000 1.008 78 F HN 0.287 nan 8.300 nan 0.000 0.480 79 c N 0.456 119.126 118.600 0.116 0.000 2.413 79 c HA -0.210 4.359 4.570 -0.000 0.000 0.277 79 c C 2.757 176.910 174.090 0.106 0.000 1.265 79 c CA 1.464 57.824 56.329 0.051 0.000 1.752 79 c CB -1.224 41.365 42.510 0.133 0.000 1.998 79 c HN 0.566 nan 8.230 nan 0.000 0.489 80 Q N -1.283 118.552 119.800 0.059 0.000 2.079 80 Q HA -0.200 4.140 4.340 -0.000 0.000 0.200 80 Q C 2.275 178.440 176.000 0.274 0.000 0.974 80 Q CA 1.538 57.305 55.803 -0.061 0.000 0.840 80 Q CB -0.298 28.181 28.738 -0.430 0.000 0.898 80 Q HN 0.828 nan 8.270 nan 0.000 0.430 81 W N 0.614 121.945 121.300 0.052 0.000 2.338 81 W HA -0.255 4.405 4.660 -0.000 0.000 0.304 81 W C 1.860 178.277 176.519 -0.169 0.000 1.212 81 W CA 1.313 58.640 57.345 -0.030 0.000 1.264 81 W CB -0.445 28.989 29.460 -0.043 0.000 1.142 81 W HN 0.174 nan 8.180 nan 0.000 0.512 82 F N 1.063 120.872 119.950 -0.235 0.000 2.095 82 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 82 F C 2.193 177.886 175.800 -0.179 0.000 1.104 82 F CA 2.582 60.393 58.000 -0.314 0.000 1.232 82 F CB -0.839 37.848 39.000 -0.523 0.000 0.987 82 F HN -0.312 nan 8.300 nan 0.000 0.475 83 V N 1.191 121.162 119.914 0.095 0.000 2.343 83 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 83 V C 2.612 178.649 176.094 -0.094 0.000 1.051 83 V CA 2.280 64.627 62.300 0.078 0.000 1.036 83 V CB -0.852 31.201 31.823 0.384 0.000 0.654 83 V HN 0.361 nan 8.190 nan 0.000 0.451 84 R N -0.104 120.321 120.500 -0.124 0.000 2.096 84 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 84 R C 2.284 178.317 176.300 -0.445 0.000 1.127 84 R CA 1.484 57.365 56.100 -0.365 0.000 0.968 84 R CB -0.121 29.617 30.300 -0.936 0.000 0.861 84 R HN 0.458 nan 8.270 nan 0.000 0.440 85 E N 0.436 120.329 120.200 -0.511 0.000 2.106 85 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 85 E C 1.841 178.234 176.600 -0.344 0.000 0.984 85 E CA 1.179 57.329 56.400 -0.418 0.000 0.806 85 E CB -0.242 29.249 29.700 -0.349 0.000 0.750 85 E HN 0.445 nan 8.360 nan 0.000 0.458 86 A N 1.203 123.754 122.820 -0.448 0.000 1.908 86 A HA -0.166 4.153 4.320 -0.000 0.000 0.218 86 A C 2.522 180.035 177.584 -0.119 0.000 1.181 86 A CA 2.105 53.950 52.037 -0.320 0.000 0.627 86 A CB -0.772 17.997 19.000 -0.386 0.000 0.818 86 A HN 0.224 nan 8.150 nan 0.000 0.445 87 V N -2.535 117.300 119.914 -0.131 0.000 2.591 87 V HA -0.037 4.082 4.120 -0.000 0.000 0.249 87 V C 2.154 178.239 176.094 -0.016 0.000 1.053 87 V CA 1.606 63.876 62.300 -0.050 0.000 1.068 87 V CB -0.775 31.003 31.823 -0.074 0.000 0.689 87 V HN 0.416 nan 8.190 nan 0.000 0.462 88 L N 1.410 122.568 121.223 -0.108 0.000 2.291 88 L HA -0.023 4.317 4.340 -0.000 0.000 0.214 88 L C 2.559 179.391 176.870 -0.063 0.000 1.120 88 L CA 1.854 56.615 54.840 -0.132 0.000 0.799 88 L CB -0.424 41.497 42.059 -0.230 0.000 0.925 88 L HN 0.694 nan 8.230 nan 0.000 0.446 89 T N -5.731 108.836 114.554 0.021 0.000 2.959 89 T HA 0.003 4.353 4.350 -0.000 0.000 0.254 89 T C 0.413 175.210 174.700 0.162 0.000 1.003 89 T CA -0.303 61.849 62.100 0.087 0.000 0.950 89 T CB -0.278 68.583 68.868 -0.013 0.000 1.090 89 T HN 0.039 nan 8.240 nan 0.000 0.503 90 Y N 2.860 123.188 120.300 0.047 0.000 2.632 90 Y HA 0.396 4.946 4.550 -0.000 0.000 0.329 90 Y C 1.454 177.316 175.900 -0.064 0.000 1.174 90 Y CA 0.906 59.000 58.100 -0.011 0.000 1.469 90 Y CB -0.034 38.406 38.460 -0.033 0.000 1.242 90 Y HN 0.467 nan 8.280 nan 0.000 0.540 91 G N 3.684 111.884 108.800 -1.000 0.000 2.176 91 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.253 91 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.253 91 G C 0.280 174.731 174.900 -0.749 0.000 0.979 91 G CA 0.683 45.248 45.100 -0.892 0.000 0.641 91 G HN 0.724 nan 8.290 nan 0.000 0.530 92 Y N 0.738 120.888 120.300 -0.249 0.000 2.673 92 Y HA 0.367 4.917 4.550 -0.000 0.000 0.278 92 Y C 1.459 177.266 175.900 -0.154 0.000 1.127 92 Y CA 0.512 58.514 58.100 -0.163 0.000 1.261 92 Y CB 0.337 38.727 38.460 -0.117 0.000 1.412 92 Y HN 0.476 nan 8.280 nan 0.000 0.496 93 E N 0.353 120.554 120.200 0.003 0.000 2.214 93 E HA 0.291 4.640 4.350 -0.000 0.000 0.274 93 E C 0.756 177.264 176.600 -0.153 0.000 0.977 93 E CA 0.023 56.391 56.400 -0.053 0.000 0.827 93 E CB 1.803 31.491 29.700 -0.019 0.000 1.130 93 E HN 0.129 nan 8.360 nan 0.000 0.394 94 S N 2.569 118.157 115.700 -0.187 0.000 2.368 94 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 94 S C 1.525 175.887 174.600 -0.397 0.000 1.030 94 S CA 1.183 59.209 58.200 -0.291 0.000 0.999 94 S CB -0.780 62.215 63.200 -0.341 0.000 0.844 94 S HN 0.646 nan 8.310 nan 0.000 0.459 95 H N 0.529 119.382 119.070 -0.360 0.000 2.276 95 H HA 0.069 4.625 4.556 -0.000 0.000 0.301 95 H C 2.238 176.833 175.328 -1.221 0.000 1.073 95 H CA 1.902 57.489 56.048 -0.769 0.000 1.311 95 H CB -0.564 28.815 29.762 -0.639 0.000 1.379 95 H HN 0.444 nan 8.280 nan 0.000 0.494 96 M N 0.811 120.078 119.600 -0.555 0.000 2.213 96 M HA -0.116 4.363 4.480 -0.000 0.000 0.263 96 M C 1.998 178.277 176.300 -0.036 0.000 1.062 96 M CA 1.377 56.526 55.300 -0.253 0.000 1.105 96 M CB -0.409 32.169 32.600 -0.036 0.000 1.385 96 M HN 0.059 nan 8.290 nan 0.000 0.417 97 T N 0.802 115.263 114.554 -0.154 0.000 2.737 97 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 97 T C 1.517 176.239 174.700 0.037 0.000 1.038 97 T CA 1.773 63.787 62.100 -0.144 0.000 1.144 97 T CB -0.386 68.263 68.868 -0.365 0.000 0.866 97 T HN 0.710 nan 8.240 nan 0.000 0.434 98 E N 0.818 120.983 120.200 -0.058 0.000 2.150 98 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 98 E C 1.893 178.652 176.600 0.265 0.000 0.985 98 E CA 0.896 57.331 56.400 0.059 0.000 0.814 98 E CB -0.736 28.963 29.700 -0.000 0.000 0.752 98 E HN 0.561 nan 8.360 nan 0.000 0.466 99 F N 1.408 121.448 119.950 0.150 0.000 2.046 99 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 99 F C 2.316 178.225 175.800 0.182 0.000 1.123 99 F CA 0.636 58.745 58.000 0.182 0.000 1.199 99 F CB -0.118 39.018 39.000 0.227 0.000 0.972 99 F HN -0.012 nan 8.300 nan 0.000 0.474 100 L N -0.435 121.036 121.223 0.413 0.000 2.492 100 L HA -0.074 4.266 4.340 -0.000 0.000 0.223 100 L C 1.656 178.628 176.870 0.169 0.000 1.132 100 L CA 0.100 55.090 54.840 0.249 0.000 0.850 100 L CB -0.561 41.580 42.059 0.136 0.000 0.966 100 L HN 0.138 nan 8.230 nan 0.000 0.454 101 N N 0.165 119.010 118.700 0.241 0.000 2.171 101 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 101 N C 1.876 177.456 175.510 0.117 0.000 1.021 101 N CA 0.976 54.127 53.050 0.169 0.000 0.854 101 N CB 0.074 38.661 38.487 0.166 0.000 0.994 101 N HN 0.116 nan 8.380 nan 0.000 0.426 102 K N 0.555 121.037 120.400 0.137 0.000 2.128 102 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 102 K C 0.291 176.947 176.600 0.094 0.000 1.050 102 K CA 0.454 56.804 56.287 0.105 0.000 0.966 102 K CB 0.071 32.638 32.500 0.112 0.000 0.759 102 K HN 0.180 nan 8.250 nan 0.000 0.454 103 L N -0.950 120.345 121.223 0.120 0.000 2.301 103 L HA 0.598 4.938 4.340 -0.000 0.000 0.264 103 L C -0.652 176.271 176.870 0.088 0.000 1.016 103 L CA -0.985 53.911 54.840 0.094 0.000 0.821 103 L CB 0.910 43.023 42.059 0.089 0.000 1.346 103 L HN -0.255 nan 8.230 nan 0.000 0.429 104 D N 0.275 120.693 120.400 0.030 0.000 2.229 104 D HA 0.387 5.027 4.640 -0.000 0.000 0.249 104 D C -1.406 174.899 176.300 0.009 0.000 1.027 104 D CA 0.268 54.249 54.000 -0.031 0.000 0.923 104 D CB 2.070 42.736 40.800 -0.224 0.000 1.174 104 D HN 0.502 nan 8.370 nan 0.000 0.443 105 F N 1.766 121.685 119.950 -0.053 0.000 2.347 105 F HA 0.246 4.773 4.527 -0.000 0.000 0.366 105 F C -0.487 175.278 175.800 -0.058 0.000 1.107 105 F CA -0.752 57.262 58.000 0.022 0.000 1.058 105 F CB 0.558 39.679 39.000 0.201 0.000 1.236 105 F HN 0.223 nan 8.300 nan 0.000 0.456 106 Y N 4.509 124.864 120.300 0.092 0.000 2.402 106 Y HA 0.429 4.979 4.550 -0.000 0.000 0.333 106 Y C -0.203 175.605 175.900 -0.153 0.000 1.076 106 Y CA -0.440 57.664 58.100 0.006 0.000 1.299 106 Y CB 0.969 39.459 38.460 0.050 0.000 1.197 106 Y HN 0.141 nan 8.280 nan 0.000 0.517 107 V N 6.467 126.438 119.914 0.094 0.000 2.409 107 V HA 0.216 4.336 4.120 -0.000 0.000 0.290 107 V C -0.521 175.573 176.094 -0.001 0.000 1.017 107 V CA -0.906 61.407 62.300 0.020 0.000 0.841 107 V CB 1.669 33.593 31.823 0.168 0.000 1.003 107 V HN 0.615 nan 8.190 nan 0.000 0.426 108 L N 8.119 129.276 121.223 -0.110 0.000 2.287 108 L HA 0.411 4.751 4.340 -0.000 0.000 0.280 108 L C -1.548 175.382 176.870 0.100 0.000 1.055 108 L CA -1.857 52.995 54.840 0.020 0.000 0.863 108 L CB 2.157 44.234 42.059 0.029 0.000 1.245 108 L HN 0.418 nan 8.230 nan 0.000 0.432 109 P HA -0.101 nan 4.420 nan 0.000 0.216 109 P C -0.408 176.971 177.300 0.131 0.000 1.153 109 P CA 0.929 64.160 63.100 0.219 0.000 0.848 109 P CB 0.261 32.187 31.700 0.376 0.000 0.787 110 V N -0.346 119.659 119.914 0.153 0.000 2.532 110 V HA 0.126 4.246 4.120 -0.000 0.000 0.294 110 V C 0.747 176.801 176.094 -0.066 0.000 1.036 110 V CA -0.457 61.836 62.300 -0.010 0.000 0.876 110 V CB 1.734 33.578 31.823 0.036 0.000 1.012 110 V HN -0.140 nan 8.190 nan 0.000 0.432 111 L N 3.956 125.123 121.223 -0.093 0.000 2.049 111 L HA 0.283 4.623 4.340 -0.000 0.000 0.203 111 L C 1.375 178.140 176.870 -0.175 0.000 1.074 111 L CA 1.799 56.558 54.840 -0.135 0.000 0.749 111 L CB -0.128 41.785 42.059 -0.242 0.000 0.907 111 L HN 0.706 nan 8.230 nan 0.000 0.439 112 N N 0.260 118.879 118.700 -0.135 0.000 3.188 112 N HA 0.108 4.848 4.740 -0.000 0.000 0.279 112 N C 0.967 176.477 175.510 0.001 0.000 1.213 112 N CA 0.165 53.187 53.050 -0.046 0.000 1.138 112 N CB -0.345 38.174 38.487 0.052 0.000 1.417 112 N HN 0.398 nan 8.380 nan 0.000 0.526 113 I N 0.002 120.463 120.570 -0.181 0.000 2.252 113 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 113 I C 1.284 177.324 176.117 -0.128 0.000 1.102 113 I CA 0.847 61.925 61.300 -0.370 0.000 1.385 113 I CB 0.050 37.528 38.000 -0.870 0.000 1.064 113 I HN 0.254 nan 8.210 nan 0.000 0.414 114 D N 1.004 121.373 120.400 -0.052 0.000 2.123 114 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 114 D C 2.232 178.615 176.300 0.137 0.000 0.992 114 D CA 1.658 55.682 54.000 0.041 0.000 0.833 114 D CB -0.653 40.187 40.800 0.066 0.000 0.954 114 D HN 0.395 nan 8.370 nan 0.000 0.455 115 G N -0.546 108.388 108.800 0.223 0.000 2.408 115 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 115 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 115 G C 1.587 176.792 174.900 0.507 0.000 1.150 115 G CA 0.478 45.827 45.100 0.415 0.000 0.776 115 G HN 0.246 nan 8.290 nan 0.000 0.542 116 Y N 1.382 121.867 120.300 0.309 0.000 2.145 116 Y HA -0.056 4.494 4.550 -0.000 0.000 0.286 116 Y C 2.603 178.716 175.900 0.354 0.000 1.145 116 Y CA 1.052 59.355 58.100 0.339 0.000 1.148 116 Y CB -0.288 38.315 38.460 0.240 0.000 0.981 116 Y HN 0.181 nan 8.280 nan 0.000 0.507 117 I N -1.215 119.484 120.570 0.216 0.000 2.208 117 I HA -0.380 3.790 4.170 -0.000 0.000 0.245 117 I C 2.034 178.272 176.117 0.201 0.000 1.097 117 I CA 1.754 63.136 61.300 0.136 0.000 1.363 117 I CB -0.587 37.495 38.000 0.138 0.000 1.051 117 I HN 0.213 nan 8.210 nan 0.000 0.413 118 Y N 1.765 122.119 120.300 0.090 0.000 2.293 118 Y HA -0.265 4.284 4.550 -0.000 0.000 0.291 118 Y C 2.917 178.895 175.900 0.129 0.000 1.137 118 Y CA 1.933 60.048 58.100 0.025 0.000 1.202 118 Y CB -0.443 37.903 38.460 -0.190 0.000 0.990 118 Y HN 0.310 nan 8.280 nan 0.000 0.537 119 T N -4.135 110.623 114.554 0.341 0.000 2.995 119 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 119 T C 1.536 176.390 174.700 0.257 0.000 1.091 119 T CA 1.150 63.449 62.100 0.333 0.000 1.128 119 T CB -0.647 68.568 68.868 0.578 0.000 0.891 119 T HN 0.432 nan 8.240 nan 0.000 0.492 120 W N 2.068 123.402 121.300 0.056 0.000 2.576 120 W HA 0.148 4.808 4.660 -0.000 0.000 0.275 120 W C 2.901 179.402 176.519 -0.030 0.000 1.241 120 W CA 1.097 58.452 57.345 0.015 0.000 1.328 120 W CB -0.146 29.203 29.460 -0.184 0.000 1.092 120 W HN 0.434 nan 8.180 nan 0.000 0.586 121 T N -3.548 111.072 114.554 0.110 0.000 3.031 121 T HA 0.136 4.486 4.350 -0.000 0.000 0.254 121 T C 1.566 176.172 174.700 -0.157 0.000 1.060 121 T CA 0.737 62.831 62.100 -0.010 0.000 1.135 121 T CB 0.186 69.034 68.868 -0.032 0.000 0.896 121 T HN -0.218 nan 8.240 nan 0.000 0.472 122 K N 0.499 120.696 120.400 -0.338 0.000 2.641 122 K HA 0.301 4.621 4.320 -0.000 0.000 0.222 122 K C -0.100 176.322 176.600 -0.296 0.000 1.474 122 K CA 0.038 56.047 56.287 -0.463 0.000 0.873 122 K CB -0.231 31.625 32.500 -1.074 0.000 1.817 122 K HN 0.197 nan 8.250 nan 0.000 0.419 123 N N 1.848 120.370 118.700 -0.297 0.000 2.569 123 N HA 0.105 4.845 4.740 -0.000 0.000 0.254 123 N C 0.454 176.032 175.510 0.113 0.000 1.004 123 N CA 0.048 53.109 53.050 0.018 0.000 0.904 123 N CB 1.498 40.153 38.487 0.280 0.000 1.165 123 N HN -0.064 nan 8.380 nan 0.000 0.513 124 R N 3.203 123.704 120.500 0.001 0.000 2.159 124 R HA 0.101 4.441 4.340 -0.000 0.000 0.237 124 R C 0.972 177.235 176.300 -0.061 0.000 1.131 124 R CA 1.569 57.610 56.100 -0.098 0.000 0.982 124 R CB 0.006 30.158 30.300 -0.246 0.000 0.868 124 R HN 0.531 nan 8.270 nan 0.000 0.453 125 M N -0.464 119.156 119.600 0.034 0.000 2.453 125 M HA 0.082 4.561 4.480 -0.000 0.000 0.239 125 M C -0.365 175.969 176.300 0.056 0.000 1.151 125 M CA -0.418 54.882 55.300 0.001 0.000 0.989 125 M CB -0.686 31.922 32.600 0.013 0.000 1.548 125 M HN 0.182 nan 8.290 nan 0.000 0.479 126 W N 1.778 123.112 121.300 0.058 0.000 2.181 126 W HA 0.005 4.664 4.660 -0.000 0.000 0.335 126 W C 1.047 177.615 176.519 0.081 0.000 1.310 126 W CA 0.690 58.105 57.345 0.118 0.000 1.226 126 W CB 0.781 30.406 29.460 0.275 0.000 1.155 126 W HN 0.327 nan 8.180 nan 0.000 0.565 127 R N 2.719 122.814 120.500 -0.675 0.000 2.302 127 R HA 0.097 4.437 4.340 -0.000 0.000 0.187 127 R C 0.489 176.696 176.300 -0.156 0.000 0.904 127 R CA 0.098 56.002 56.100 -0.327 0.000 1.105 127 R CB 0.210 30.264 30.300 -0.411 0.000 1.239 127 R HN 0.311 nan 8.270 nan 0.000 0.620 128 K N 1.060 121.161 120.400 -0.499 0.000 2.273 128 K HA 0.109 4.429 4.320 -0.000 0.000 0.240 128 K C 0.330 177.131 176.600 0.335 0.000 1.056 128 K CA 0.255 56.523 56.287 -0.032 0.000 0.910 128 K CB 0.572 33.015 32.500 -0.095 0.000 1.196 128 K HN 0.186 nan 8.250 nan 0.000 0.509 129 T N -0.900 113.812 114.554 0.263 0.000 2.652 129 T HA 0.114 4.463 4.350 -0.000 0.000 0.319 129 T C 0.798 175.668 174.700 0.283 0.000 1.029 129 T CA -0.296 61.941 62.100 0.228 0.000 0.990 129 T CB 0.425 69.338 68.868 0.075 0.000 1.098 129 T HN 0.377 nan 8.240 nan 0.000 0.520 130 R N 0.340 120.867 120.500 0.044 0.000 2.629 130 R HA 0.259 4.599 4.340 -0.000 0.000 0.386 130 R C 0.622 176.662 176.300 -0.433 0.000 1.071 130 R CA -0.211 55.799 56.100 -0.149 0.000 1.104 130 R CB -0.148 30.034 30.300 -0.198 0.000 1.370 130 R HN 0.855 nan 8.270 nan 0.000 0.574 131 S N 0.346 115.667 115.700 -0.631 0.000 2.603 131 S HA 0.215 4.685 4.470 -0.000 0.000 0.268 131 S C 0.681 174.805 174.600 -0.792 0.000 1.317 131 S CA -0.453 56.869 58.200 -1.463 0.000 1.012 131 S CB 1.182 63.855 63.200 -0.878 0.000 0.926 131 S HN 0.246 nan 8.310 nan 0.000 0.539 132 T N 0.798 114.900 114.554 -0.753 0.000 2.899 132 T HA 0.399 4.749 4.350 -0.000 0.000 0.295 132 T C -0.408 174.223 174.700 -0.115 0.000 1.033 132 T CA -0.893 61.066 62.100 -0.235 0.000 1.084 132 T CB 0.045 68.893 68.868 -0.033 0.000 0.979 132 T HN 0.661 nan 8.240 nan 0.000 0.532 133 N N 0.666 119.334 118.700 -0.054 0.000 2.321 133 N HA 0.493 5.233 4.740 -0.000 0.000 0.299 133 N C -0.561 174.945 175.510 -0.007 0.000 1.048 133 N CA -0.578 52.465 53.050 -0.012 0.000 0.836 133 N CB 1.974 40.431 38.487 -0.049 0.000 1.269 133 N HN 0.974 nan 8.380 nan 0.000 0.486 134 A N 0.616 123.446 122.820 0.017 0.000 2.522 134 A HA 0.447 4.767 4.320 -0.000 0.000 0.256 134 A C 1.309 178.894 177.584 0.002 0.000 1.086 134 A CA 0.838 52.885 52.037 0.016 0.000 0.763 134 A CB -0.735 18.282 19.000 0.029 0.000 1.024 134 A HN 0.972 nan 8.150 nan 0.000 0.502 135 G N 1.390 110.189 108.800 -0.000 0.000 2.143 135 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.249 135 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.249 135 G C 0.361 175.251 174.900 -0.018 0.000 0.981 135 G CA 0.827 45.924 45.100 -0.006 0.000 0.665 135 G HN 1.880 nan 8.290 nan 0.000 0.528 136 T N -1.607 112.931 114.554 -0.026 0.000 2.900 136 T HA 0.602 4.952 4.350 -0.000 0.000 0.303 136 T C 1.490 176.172 174.700 -0.030 0.000 1.142 136 T CA 1.104 63.181 62.100 -0.037 0.000 1.007 136 T CB 1.235 70.062 68.868 -0.069 0.000 1.156 136 T HN 0.801 nan 8.240 nan 0.000 0.490 137 T N -0.296 114.244 114.554 -0.024 0.000 3.088 137 T HA 0.140 4.490 4.350 -0.000 0.000 0.259 137 T C 1.058 175.748 174.700 -0.016 0.000 1.122 137 T CA 0.087 62.178 62.100 -0.015 0.000 1.095 137 T CB -0.772 68.094 68.868 -0.004 0.000 0.930 137 T HN 0.574 nan 8.240 nan 0.000 0.508 138 c N 2.962 121.545 118.600 -0.028 0.000 2.648 138 c HA 0.447 5.017 4.570 -0.000 0.000 0.419 138 c C 0.643 174.725 174.090 -0.013 0.000 1.352 138 c CA -1.177 55.143 56.329 -0.015 0.000 1.816 138 c CB -1.049 41.427 42.510 -0.058 0.000 2.598 138 c HN 0.474 nan 8.230 nan 0.000 0.598 139 I N 3.099 123.706 120.570 0.062 0.000 2.437 139 I HA 0.642 4.812 4.170 -0.000 0.000 0.298 139 I C 0.683 176.920 176.117 0.200 0.000 0.984 139 I CA 0.835 62.168 61.300 0.055 0.000 1.214 139 I CB 0.654 38.626 38.000 -0.046 0.000 1.365 139 I HN 1.021 nan 8.210 nan 0.000 0.469 140 G N 4.294 113.161 108.800 0.111 0.000 2.675 140 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.686 140 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.686 140 G C -0.710 174.325 174.900 0.224 0.000 1.215 140 G CA -0.952 44.264 45.100 0.193 0.000 0.777 140 G HN 0.641 nan 8.290 nan 0.000 0.638 141 T N 1.129 115.793 114.554 0.183 0.000 2.893 141 T HA 0.522 4.871 4.350 -0.000 0.000 0.291 141 T C -0.528 174.248 174.700 0.126 0.000 1.028 141 T CA -0.410 61.798 62.100 0.180 0.000 0.995 141 T CB 1.871 70.768 68.868 0.050 0.000 1.051 141 T HN 0.745 nan 8.240 nan 0.000 0.470 142 D N 3.544 124.019 120.400 0.125 0.000 2.346 142 D HA 0.134 4.774 4.640 -0.000 0.000 0.260 142 D C -1.141 175.300 176.300 0.234 0.000 1.252 142 D CA -2.084 52.031 54.000 0.192 0.000 0.895 142 D CB 1.341 42.248 40.800 0.180 0.000 1.097 142 D HN 0.103 nan 8.370 nan 0.000 0.489 143 P HA -0.130 nan 4.420 nan 0.000 0.218 143 P C 0.691 178.318 177.300 0.544 0.000 1.149 143 P CA 0.702 63.946 63.100 0.239 0.000 0.817 143 P CB 0.370 32.081 31.700 0.018 0.000 0.785 144 N N -0.366 118.697 118.700 0.606 0.000 2.322 144 N HA 0.018 4.758 4.740 -0.000 0.000 0.216 144 N C 0.827 176.585 175.510 0.414 0.000 1.144 144 N CA 0.073 53.464 53.050 0.569 0.000 0.830 144 N CB -0.247 38.490 38.487 0.417 0.000 1.034 144 N HN -0.125 nan 8.380 nan 0.000 0.484 145 R N -0.832 119.884 120.500 0.361 0.000 2.565 145 R HA 0.233 4.573 4.340 -0.000 0.000 0.347 145 R C 0.341 176.836 176.300 0.325 0.000 1.010 145 R CA -0.061 56.192 56.100 0.254 0.000 1.126 145 R CB -0.292 30.078 30.300 0.117 0.000 1.331 145 R HN 0.267 nan 8.270 nan 0.000 0.552 146 N N -0.020 118.893 118.700 0.354 0.000 2.187 146 N HA 0.119 4.858 4.740 -0.000 0.000 0.212 146 N C -0.653 174.798 175.510 -0.099 0.000 1.152 146 N CA -0.044 53.109 53.050 0.170 0.000 0.872 146 N CB 0.480 38.943 38.487 -0.040 0.000 1.025 146 N HN -0.112 nan 8.380 nan 0.000 0.514 147 F N 0.737 120.732 119.950 0.075 0.000 2.378 147 F HA 0.188 4.715 4.527 -0.000 0.000 0.325 147 F C 0.983 176.769 175.800 -0.024 0.000 1.097 147 F CA -0.815 57.110 58.000 -0.125 0.000 1.079 147 F CB 0.747 39.676 39.000 -0.119 0.000 1.240 147 F HN -0.141 nan 8.300 nan 0.000 0.519 148 D N 1.749 122.151 120.400 0.005 0.000 2.801 148 D HA 0.352 4.992 4.640 -0.000 0.000 0.232 148 D C -0.852 175.619 176.300 0.284 0.000 1.128 148 D CA 0.200 54.270 54.000 0.116 0.000 1.003 148 D CB -0.448 40.392 40.800 0.067 0.000 1.110 148 D HN 0.517 nan 8.370 nan 0.000 0.477 149 A N 0.782 123.725 122.820 0.204 0.000 2.483 149 A HA 0.593 4.913 4.320 -0.000 0.000 0.308 149 A C 1.057 178.361 177.584 -0.467 0.000 1.291 149 A CA -0.339 51.642 52.037 -0.093 0.000 0.774 149 A CB 0.597 19.684 19.000 0.145 0.000 1.134 149 A HN 0.397 nan 8.150 nan 0.000 0.471 150 G N 1.239 109.659 108.800 -0.634 0.000 2.390 150 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.299 150 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.299 150 G C 0.250 175.101 174.900 -0.082 0.000 1.002 150 G CA 0.635 45.495 45.100 -0.400 0.000 0.979 150 G HN 1.553 nan 8.290 nan 0.000 0.513 151 W N -0.891 120.328 121.300 -0.136 0.000 2.476 151 W HA 0.259 4.919 4.660 -0.000 0.000 0.338 151 W C 1.316 177.805 176.519 -0.049 0.000 1.328 151 W CA 0.593 57.896 57.345 -0.070 0.000 1.300 151 W CB -0.191 29.229 29.460 -0.068 0.000 1.252 151 W HN 0.975 nan 8.180 nan 0.000 0.568 152 c N 4.755 122.872 118.600 -0.805 0.000 4.326 152 c HA -0.324 4.246 4.570 -0.000 0.000 0.284 152 c C 2.157 175.994 174.090 -0.422 0.000 1.419 152 c CA 2.149 57.972 56.329 -0.843 0.000 1.920 152 c CB -2.526 39.053 42.510 -1.552 0.000 1.306 152 c HN 0.939 nan 8.230 nan 0.000 0.786 153 T N -4.196 110.218 114.554 -0.233 0.000 3.043 153 T HA 0.288 4.638 4.350 -0.000 0.000 0.263 153 T C 0.624 175.273 174.700 -0.084 0.000 1.094 153 T CA 1.516 63.542 62.100 -0.122 0.000 1.127 153 T CB 0.322 69.162 68.868 -0.046 0.000 0.905 153 T HN 0.868 nan 8.240 nan 0.000 0.490 154 T N -0.926 113.581 114.554 -0.079 0.000 2.885 154 T HA 0.490 4.840 4.350 -0.000 0.000 0.322 154 T C 0.404 175.067 174.700 -0.060 0.000 1.387 154 T CA 0.296 62.360 62.100 -0.059 0.000 1.041 154 T CB 0.979 69.824 68.868 -0.039 0.000 1.287 154 T HN 0.842 nan 8.240 nan 0.000 0.491 155 G N 1.220 109.980 108.800 -0.066 0.000 2.258 155 G HA2 0.183 4.143 3.960 -0.000 0.000 0.274 155 G HA3 0.183 4.143 3.960 -0.000 0.000 0.274 155 G C 0.163 175.010 174.900 -0.087 0.000 1.021 155 G CA 0.439 45.491 45.100 -0.080 0.000 0.798 155 G HN 1.383 nan 8.290 nan 0.000 0.507 156 A N -1.408 121.352 122.820 -0.099 0.000 2.572 156 A HA 0.902 5.222 4.320 -0.000 0.000 0.295 156 A C -0.127 177.397 177.584 -0.099 0.000 1.072 156 A CA 0.527 52.501 52.037 -0.105 0.000 0.691 156 A CB 1.623 20.527 19.000 -0.160 0.000 1.291 156 A HN 1.538 nan 8.150 nan 0.000 0.404 157 S N -0.454 115.217 115.700 -0.049 0.000 2.565 157 S HA 0.537 5.007 4.470 -0.000 0.000 0.290 157 S C 1.085 175.732 174.600 0.079 0.000 1.150 157 S CA 0.319 58.520 58.200 0.001 0.000 1.058 157 S CB 0.920 64.136 63.200 0.027 0.000 1.032 157 S HN 1.361 nan 8.310 nan 0.000 0.510 158 T N 0.059 114.655 114.554 0.069 0.000 3.107 158 T HA 0.184 4.534 4.350 -0.000 0.000 0.249 158 T C 0.132 174.946 174.700 0.191 0.000 1.096 158 T CA -0.198 61.997 62.100 0.157 0.000 1.012 158 T CB -0.149 68.745 68.868 0.045 0.000 0.977 158 T HN 0.490 nan 8.240 nan 0.000 0.527 159 D N 2.343 122.788 120.400 0.074 0.000 2.274 159 D HA 0.276 4.916 4.640 -0.000 0.000 0.239 159 D C -1.918 174.164 176.300 -0.362 0.000 1.104 159 D CA -2.493 51.442 54.000 -0.110 0.000 0.840 159 D CB 2.173 42.931 40.800 -0.070 0.000 1.100 159 D HN -0.041 nan 8.370 nan 0.000 0.477 160 P HA -0.031 nan 4.420 nan 0.000 0.225 160 P C 0.969 178.013 177.300 -0.427 0.000 1.148 160 P CA 0.616 63.043 63.100 -1.121 0.000 0.779 160 P CB 0.243 31.473 31.700 -0.784 0.000 0.780 161 c N -1.571 116.882 118.600 -0.246 0.000 2.618 161 c HA 0.147 4.717 4.570 -0.000 0.000 0.264 161 c C 0.794 174.833 174.090 -0.084 0.000 1.334 161 c CA -0.154 56.105 56.329 -0.117 0.000 1.731 161 c CB -1.333 41.128 42.510 -0.082 0.000 1.852 161 c HN 0.194 nan 8.230 nan 0.000 0.566 162 D N 0.901 121.252 120.400 -0.082 0.000 2.253 162 D HA 0.135 4.775 4.640 -0.000 0.000 0.249 162 D C 1.078 177.347 176.300 -0.051 0.000 1.049 162 D CA -0.223 53.745 54.000 -0.053 0.000 0.929 162 D CB 0.552 41.336 40.800 -0.027 0.000 1.176 162 D HN 0.521 nan 8.370 nan 0.000 0.437 163 E N -1.305 118.837 120.200 -0.096 0.000 2.481 163 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 163 E C 0.459 177.010 176.600 -0.082 0.000 1.047 163 E CA 0.437 56.746 56.400 -0.152 0.000 0.867 163 E CB -0.140 29.423 29.700 -0.228 0.000 0.858 163 E HN 0.348 nan 8.360 nan 0.000 0.513 164 T N -1.925 112.612 114.554 -0.029 0.000 3.214 164 T HA 0.054 4.403 4.350 -0.000 0.000 0.264 164 T C -0.043 174.697 174.700 0.066 0.000 1.012 164 T CA -0.752 61.352 62.100 0.006 0.000 0.901 164 T CB -0.584 68.258 68.868 -0.043 0.000 1.070 164 T HN 0.201 nan 8.240 nan 0.000 0.561 165 Y N 2.546 122.823 120.300 -0.038 0.000 2.881 165 Y HA 0.110 4.660 4.550 -0.000 0.000 0.335 165 Y C 1.581 177.498 175.900 0.028 0.000 1.263 165 Y CA -1.327 56.762 58.100 -0.018 0.000 1.572 165 Y CB 0.188 38.642 38.460 -0.010 0.000 1.237 165 Y HN 0.541 nan 8.280 nan 0.000 0.568 166 c N 4.201 122.563 118.600 -0.397 0.000 2.618 166 c HA 0.649 5.218 4.570 -0.000 0.000 0.264 166 c C 1.105 175.032 174.090 -0.272 0.000 1.334 166 c CA 0.051 56.205 56.329 -0.292 0.000 1.731 166 c CB -1.512 40.740 42.510 -0.429 0.000 1.852 166 c HN 1.440 nan 8.230 nan 0.000 0.566 167 G N 0.939 109.056 108.800 -1.138 0.000 2.655 167 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.680 167 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.680 167 G C 0.484 175.310 174.900 -0.123 0.000 1.302 167 G CA 0.292 44.985 45.100 -0.677 0.000 0.872 167 G HN 1.136 nan 8.290 nan 0.000 0.540 168 S N -0.646 115.081 115.700 0.044 0.000 2.436 168 S HA 0.565 5.035 4.470 -0.000 0.000 0.228 168 S C 1.140 175.779 174.600 0.064 0.000 1.014 168 S CA 1.868 60.153 58.200 0.142 0.000 0.950 168 S CB 0.116 63.368 63.200 0.086 0.000 0.784 168 S HN 2.503 nan 8.310 nan 0.000 0.504 169 A N 0.107 122.788 122.820 -0.232 0.000 2.586 169 A HA 0.764 5.083 4.320 -0.000 0.000 0.291 169 A C -0.563 176.331 177.584 -1.150 0.000 1.062 169 A CA -0.562 50.952 52.037 -0.871 0.000 0.666 169 A CB 0.165 18.867 19.000 -0.497 0.000 1.281 169 A HN 0.987 nan 8.150 nan 0.000 0.421 170 A N 0.339 122.131 122.820 -1.713 0.000 2.540 170 A HA 0.475 4.795 4.320 -0.000 0.000 0.239 170 A C 0.659 177.834 177.584 -0.681 0.000 1.061 170 A CA 1.183 52.506 52.037 -1.190 0.000 0.758 170 A CB -0.756 17.681 19.000 -0.938 0.000 0.991 170 A HN 1.480 nan 8.150 nan 0.000 0.502 171 E N 0.714 120.553 120.200 -0.602 0.000 2.722 171 E HA -0.256 4.094 4.350 -0.000 0.000 0.265 171 E C 1.176 177.558 176.600 -0.362 0.000 1.081 171 E CA 0.724 56.811 56.400 -0.522 0.000 0.781 171 E CB -2.048 27.353 29.700 -0.498 0.000 1.372 171 E HN 1.045 nan 8.360 nan 0.000 0.423 172 S N -0.638 114.867 115.700 -0.324 0.000 2.447 172 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 172 S C 0.812 175.323 174.600 -0.148 0.000 1.006 172 S CA 0.539 58.612 58.200 -0.210 0.000 0.957 172 S CB 0.248 63.345 63.200 -0.172 0.000 0.773 172 S HN 0.183 nan 8.310 nan 0.000 0.507 173 E N 1.628 121.725 120.200 -0.172 0.000 2.283 173 E HA 0.298 4.648 4.350 -0.000 0.000 0.278 173 E C 0.517 177.043 176.600 -0.125 0.000 1.027 173 E CA -0.255 56.074 56.400 -0.119 0.000 0.843 173 E CB 0.996 30.623 29.700 -0.122 0.000 1.062 173 E HN 0.345 nan 8.360 nan 0.000 0.401 174 K N 1.750 122.117 120.400 -0.055 0.000 2.103 174 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 174 K C 1.467 178.012 176.600 -0.092 0.000 1.048 174 K CA 1.502 57.755 56.287 -0.058 0.000 0.930 174 K CB 0.136 32.632 32.500 -0.007 0.000 0.716 174 K HN 0.333 nan 8.250 nan 0.000 0.444 175 E N -0.298 119.844 120.200 -0.097 0.000 2.072 175 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 175 E C 2.107 178.608 176.600 -0.164 0.000 0.985 175 E CA 1.893 58.219 56.400 -0.122 0.000 0.801 175 E CB -0.274 29.346 29.700 -0.134 0.000 0.750 175 E HN 0.455 nan 8.360 nan 0.000 0.452 176 T N -1.018 113.389 114.554 -0.245 0.000 2.896 176 T HA -0.049 4.300 4.350 -0.000 0.000 0.263 176 T C 1.861 176.290 174.700 -0.452 0.000 1.050 176 T CA 1.030 62.886 62.100 -0.408 0.000 1.140 176 T CB -0.093 68.354 68.868 -0.702 0.000 0.877 176 T HN 0.017 nan 8.240 nan 0.000 0.457 177 K N 1.577 121.769 120.400 -0.347 0.000 2.057 177 K HA 0.013 4.333 4.320 -0.000 0.000 0.207 177 K C 2.587 179.090 176.600 -0.161 0.000 1.049 177 K CA 1.225 57.347 56.287 -0.275 0.000 0.931 177 K CB -0.624 31.754 32.500 -0.203 0.000 0.714 177 K HN 0.397 nan 8.250 nan 0.000 0.440 178 A N 1.254 124.010 122.820 -0.107 0.000 1.902 178 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 178 A C 2.041 179.644 177.584 0.032 0.000 1.181 178 A CA 1.375 53.395 52.037 -0.029 0.000 0.623 178 A CB -0.580 18.402 19.000 -0.031 0.000 0.818 178 A HN 0.398 nan 8.150 nan 0.000 0.443 179 L N -0.354 120.883 121.223 0.025 0.000 2.027 179 L HA 0.026 4.366 4.340 -0.000 0.000 0.206 179 L C 2.660 179.598 176.870 0.113 0.000 1.074 179 L CA 2.168 57.084 54.840 0.127 0.000 0.745 179 L CB -0.846 41.354 42.059 0.235 0.000 0.898 179 L HN 0.321 nan 8.230 nan 0.000 0.433 180 A N -0.788 122.013 122.820 -0.031 0.000 1.902 180 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 180 A C 2.009 179.619 177.584 0.043 0.000 1.181 180 A CA 1.877 53.804 52.037 -0.183 0.000 0.623 180 A CB -0.875 17.769 19.000 -0.593 0.000 0.818 180 A HN 0.523 nan 8.150 nan 0.000 0.443 181 D N -1.122 119.282 120.400 0.006 0.000 2.104 181 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 181 D C 1.613 177.952 176.300 0.064 0.000 0.994 181 D CA 1.307 55.328 54.000 0.036 0.000 0.830 181 D CB -0.448 40.362 40.800 0.017 0.000 0.959 181 D HN 0.463 nan 8.370 nan 0.000 0.452 182 F N 1.122 121.059 119.950 -0.023 0.000 2.102 182 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 182 F C 2.188 177.944 175.800 -0.073 0.000 1.105 182 F CA 1.159 59.132 58.000 -0.045 0.000 1.239 182 F CB -0.192 38.779 39.000 -0.048 0.000 0.991 182 F HN -0.108 nan 8.300 nan 0.000 0.474 183 I N -0.041 120.542 120.570 0.021 0.000 2.202 183 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 183 I C 2.551 178.627 176.117 -0.069 0.000 1.091 183 I CA 1.252 62.511 61.300 -0.068 0.000 1.368 183 I CB -0.517 37.539 38.000 0.094 0.000 1.058 183 I HN 0.052 nan 8.210 nan 0.000 0.410 184 R N 0.678 121.226 120.500 0.080 0.000 2.105 184 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 184 R C 1.818 178.072 176.300 -0.078 0.000 1.135 184 R CA 1.349 57.465 56.100 0.028 0.000 0.967 184 R CB -0.365 30.006 30.300 0.118 0.000 0.861 184 R HN 0.397 nan 8.270 nan 0.000 0.442 185 N N 0.415 119.032 118.700 -0.139 0.000 2.494 185 N HA -0.027 4.713 4.740 -0.000 0.000 0.182 185 N C -0.334 175.022 175.510 -0.257 0.000 1.076 185 N CA 0.632 53.575 53.050 -0.179 0.000 0.908 185 N CB 0.155 38.532 38.487 -0.183 0.000 0.967 185 N HN 0.179 nan 8.380 nan 0.000 0.449 186 N N 0.051 118.545 118.700 -0.342 0.000 2.573 186 N HA 0.103 4.843 4.740 -0.000 0.000 0.262 186 N C -0.115 175.298 175.510 -0.163 0.000 1.029 186 N CA -0.049 52.812 53.050 -0.315 0.000 0.882 186 N CB 1.730 39.847 38.487 -0.616 0.000 1.204 186 N HN -0.194 nan 8.380 nan 0.000 0.519 187 S N 0.092 115.764 115.700 -0.046 0.000 2.409 187 S HA -0.306 4.164 4.470 -0.000 0.000 0.235 187 S C 1.609 176.219 174.600 0.017 0.000 1.289 187 S CA 2.406 60.596 58.200 -0.016 0.000 1.702 187 S CB -0.744 62.447 63.200 -0.015 0.000 2.277 187 S HN 0.798 nan 8.310 nan 0.000 0.660 188 S N -0.161 115.564 115.700 0.041 0.000 2.599 188 S HA 0.379 4.849 4.470 -0.000 0.000 0.236 188 S C 0.469 175.141 174.600 0.120 0.000 1.077 188 S CA -0.262 57.997 58.200 0.099 0.000 0.906 188 S CB -0.110 63.195 63.200 0.175 0.000 0.804 188 S HN 0.500 nan 8.310 nan 0.000 0.497 189 I N 3.141 123.782 120.570 0.118 0.000 2.494 189 I HA 0.212 4.381 4.170 -0.000 0.000 0.289 189 I C 0.696 176.877 176.117 0.107 0.000 1.106 189 I CA -0.307 61.087 61.300 0.157 0.000 1.369 189 I CB 0.780 38.873 38.000 0.155 0.000 1.410 189 I HN 0.117 nan 8.210 nan 0.000 0.523 190 K N 5.042 125.522 120.400 0.132 0.000 2.373 190 K HA 0.456 4.776 4.320 -0.000 0.000 0.200 190 K C 0.036 176.773 176.600 0.227 0.000 1.054 190 K CA 0.089 56.462 56.287 0.143 0.000 1.065 190 K CB 1.052 33.639 32.500 0.145 0.000 0.886 190 K HN 0.622 nan 8.250 nan 0.000 0.546 191 A N 0.564 123.518 122.820 0.223 0.000 2.549 191 A HA 0.612 4.932 4.320 -0.000 0.000 0.297 191 A C -2.057 175.718 177.584 0.317 0.000 1.061 191 A CA -0.661 51.550 52.037 0.290 0.000 0.690 191 A CB 1.262 20.428 19.000 0.277 0.000 1.287 191 A HN 0.128 nan 8.150 nan 0.000 0.402 192 Y N 1.853 122.284 120.300 0.219 0.000 2.338 192 Y HA 0.708 5.258 4.550 -0.000 0.000 0.333 192 Y C -1.589 174.489 175.900 0.296 0.000 0.968 192 Y CA -1.009 57.244 58.100 0.256 0.000 1.123 192 Y CB 1.438 40.009 38.460 0.186 0.000 1.165 192 Y HN 0.595 nan 8.280 nan 0.000 0.452 193 L N 6.187 127.228 121.223 -0.304 0.000 2.376 193 L HA 0.534 4.874 4.340 -0.000 0.000 0.275 193 L C -0.406 176.242 176.870 -0.370 0.000 0.987 193 L CA -0.793 53.951 54.840 -0.160 0.000 0.828 193 L CB 2.164 44.210 42.059 -0.023 0.000 1.249 193 L HN 0.636 nan 8.230 nan 0.000 0.409 194 T N 4.390 118.815 114.554 -0.215 0.000 2.809 194 T HA 0.591 4.941 4.350 -0.000 0.000 0.284 194 T C -0.516 174.288 174.700 0.173 0.000 0.992 194 T CA -0.460 61.580 62.100 -0.102 0.000 0.957 194 T CB 0.571 69.364 68.868 -0.125 0.000 0.942 194 T HN 0.246 nan 8.240 nan 0.000 0.439 195 I N 6.345 126.987 120.570 0.119 0.000 2.321 195 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 195 I C 0.641 176.837 176.117 0.131 0.000 0.998 195 I CA -0.515 60.893 61.300 0.179 0.000 1.227 195 I CB 0.727 38.807 38.000 0.134 0.000 1.368 195 I HN 0.706 nan 8.210 nan 0.000 0.466 196 H N 3.338 122.528 119.070 0.201 0.000 2.906 196 H HA 0.694 5.250 4.556 -0.000 0.000 0.337 196 H C -0.416 175.077 175.328 0.274 0.000 1.257 196 H CA -0.628 55.568 56.048 0.248 0.000 1.192 196 H CB 2.638 32.533 29.762 0.222 0.000 1.912 196 H HN 0.625 nan 8.280 nan 0.000 0.573 197 S N 0.002 115.984 115.700 0.471 0.000 2.607 197 S HA 0.534 5.003 4.470 -0.000 0.000 0.273 197 S C -1.461 173.388 174.600 0.414 0.000 1.148 197 S CA -0.891 57.552 58.200 0.405 0.000 0.833 197 S CB 1.873 65.339 63.200 0.444 0.000 1.130 197 S HN 0.617 nan 8.310 nan 0.000 0.470 198 Y N -1.490 118.894 120.300 0.138 0.000 2.630 198 Y HA 0.927 5.477 4.550 -0.000 0.000 0.337 198 Y C 0.667 176.531 175.900 -0.060 0.000 1.051 198 Y CA -0.930 57.174 58.100 0.007 0.000 1.121 198 Y CB 1.549 39.943 38.460 -0.110 0.000 1.299 198 Y HN 0.715 nan 8.280 nan 0.000 0.498 199 S N -1.301 114.387 115.700 -0.020 0.000 3.917 199 S HA -0.087 4.383 4.470 -0.000 0.000 0.094 199 S C -0.607 173.846 174.600 -0.245 0.000 0.815 199 S CA 0.071 58.193 58.200 -0.129 0.000 1.362 199 S CB -0.712 62.347 63.200 -0.235 0.000 0.819 199 S HN 0.793 nan 8.310 nan 0.000 0.731 200 Q N 0.379 119.928 119.800 -0.419 0.000 2.457 200 Q HA -0.136 4.203 4.340 -0.000 0.000 0.333 200 Q C -0.750 174.651 176.000 -0.998 0.000 1.448 200 Q CA 1.045 56.169 55.803 -1.133 0.000 0.891 200 Q CB -1.167 27.099 28.738 -0.786 0.000 1.142 200 Q HN 0.599 nan 8.270 nan 0.000 0.375 201 M N 0.785 120.036 119.600 -0.581 0.000 2.531 201 M HA 0.602 5.082 4.480 -0.000 0.000 0.286 201 M C -0.679 175.605 176.300 -0.026 0.000 1.232 201 M CA -0.757 54.441 55.300 -0.170 0.000 0.877 201 M CB 2.200 34.694 32.600 -0.176 0.000 1.726 201 M HN 0.148 nan 8.290 nan 0.000 0.463 202 I N 3.606 124.156 120.570 -0.033 0.000 2.382 202 I HA 0.392 4.562 4.170 -0.000 0.000 0.286 202 I C -1.177 174.916 176.117 -0.040 0.000 1.002 202 I CA -0.851 60.304 61.300 -0.242 0.000 1.135 202 I CB 1.278 39.006 38.000 -0.453 0.000 1.288 202 I HN 0.328 nan 8.210 nan 0.000 0.448 203 L N 7.168 128.377 121.223 -0.025 0.000 2.325 203 L HA 0.525 4.865 4.340 -0.000 0.000 0.278 203 L C -0.333 176.598 176.870 0.101 0.000 1.023 203 L CA -0.785 54.011 54.840 -0.074 0.000 0.811 203 L CB 1.036 42.998 42.059 -0.163 0.000 1.249 203 L HN 0.478 nan 8.230 nan 0.000 0.431 204 Y N 0.440 120.757 120.300 0.029 0.000 2.659 204 Y HA 0.819 5.369 4.550 -0.000 0.000 0.333 204 Y C -2.666 173.075 175.900 -0.266 0.000 1.064 204 Y CA -3.465 54.542 58.100 -0.155 0.000 1.141 204 Y CB -0.184 38.143 38.460 -0.221 0.000 1.316 204 Y HN 0.368 nan 8.280 nan 0.000 0.509 205 P HA 0.090 nan 4.420 nan 0.000 0.270 205 P C -1.431 175.620 177.300 -0.416 0.000 1.223 205 P CA 0.346 63.112 63.100 -0.557 0.000 0.785 205 P CB 0.289 31.231 31.700 -1.263 0.000 0.923 206 Y N -0.629 119.523 120.300 -0.247 0.000 2.496 206 Y HA 0.318 4.868 4.550 -0.000 0.000 0.331 206 Y C 1.673 177.412 175.900 -0.267 0.000 1.140 206 Y CA 0.164 58.080 58.100 -0.305 0.000 1.166 206 Y CB 1.512 39.666 38.460 -0.511 0.000 1.249 206 Y HN 0.239 nan 8.280 nan 0.000 0.479 207 S N -0.356 115.336 115.700 -0.013 0.000 2.514 207 S HA -0.066 4.403 4.470 -0.000 0.000 0.223 207 S C 1.274 175.854 174.600 -0.032 0.000 1.046 207 S CA -0.001 58.171 58.200 -0.046 0.000 0.914 207 S CB -0.081 63.123 63.200 0.006 0.000 0.807 207 S HN 0.779 nan 8.310 nan 0.000 0.497 208 Y N 1.816 122.124 120.300 0.014 0.000 2.544 208 Y HA 0.507 5.057 4.550 -0.000 0.000 0.286 208 Y C 0.226 176.052 175.900 -0.124 0.000 1.141 208 Y CA -0.163 57.916 58.100 -0.035 0.000 1.299 208 Y CB -0.218 38.261 38.460 0.031 0.000 1.030 208 Y HN 0.079 nan 8.280 nan 0.000 0.543 209 D N -2.211 117.913 120.400 -0.460 0.000 2.609 209 D HA 0.222 4.861 4.640 -0.000 0.000 0.239 209 D C -0.620 175.449 176.300 -0.384 0.000 1.229 209 D CA -0.806 52.946 54.000 -0.413 0.000 0.808 209 D CB 0.666 41.174 40.800 -0.486 0.000 1.448 209 D HN -0.029 nan 8.370 nan 0.000 0.433 210 Y N 0.494 120.722 120.300 -0.119 0.000 2.529 210 Y HA 0.067 4.617 4.550 -0.000 0.000 0.290 210 Y C 1.013 176.868 175.900 -0.074 0.000 1.177 210 Y CA 0.010 58.063 58.100 -0.079 0.000 1.305 210 Y CB 0.129 38.558 38.460 -0.052 0.000 1.047 210 Y HN 0.185 nan 8.280 nan 0.000 0.522 211 K N 0.935 121.328 120.400 -0.013 0.000 2.336 211 K HA 0.219 4.539 4.320 -0.000 0.000 0.262 211 K C -0.697 175.950 176.600 0.079 0.000 0.992 211 K CA -0.141 56.135 56.287 -0.018 0.000 0.927 211 K CB 0.769 33.185 32.500 -0.139 0.000 0.956 211 K HN 0.117 nan 8.250 nan 0.000 0.495 212 L N 2.177 123.468 121.223 0.113 0.000 2.334 212 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 212 L C -1.929 175.053 176.870 0.187 0.000 1.036 212 L CA -2.690 52.241 54.840 0.151 0.000 0.807 212 L CB 1.539 43.657 42.059 0.099 0.000 1.231 212 L HN 0.704 nan 8.230 nan 0.000 0.438 213 P HA 0.045 nan 4.420 nan 0.000 0.272 213 P C -0.002 177.332 177.300 0.056 0.000 1.223 213 P CA -0.179 62.888 63.100 -0.055 0.000 0.784 213 P CB 1.066 32.392 31.700 -0.624 0.000 0.923 214 E N 1.395 121.679 120.200 0.142 0.000 2.118 214 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 214 E C 1.040 177.672 176.600 0.053 0.000 0.992 214 E CA 1.467 57.924 56.400 0.096 0.000 0.804 214 E CB -0.340 29.420 29.700 0.099 0.000 0.741 214 E HN 0.636 nan 8.360 nan 0.000 0.458 215 N N -0.146 118.582 118.700 0.045 0.000 2.575 215 N HA -0.001 4.739 4.740 -0.000 0.000 0.275 215 N C 0.405 175.870 175.510 -0.076 0.000 1.202 215 N CA 0.199 53.248 53.050 -0.002 0.000 0.945 215 N CB 0.041 38.523 38.487 -0.007 0.000 1.247 215 N HN 0.120 nan 8.380 nan 0.000 0.510 216 N N 0.615 119.271 118.700 -0.074 0.000 2.223 216 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 216 N C 1.734 177.161 175.510 -0.137 0.000 1.016 216 N CA 1.123 54.091 53.050 -0.137 0.000 0.863 216 N CB -0.095 38.393 38.487 0.002 0.000 0.983 216 N HN 0.349 nan 8.380 nan 0.000 0.429 217 A N 0.687 123.477 122.820 -0.051 0.000 1.898 217 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 217 A C 2.205 179.759 177.584 -0.051 0.000 1.181 217 A CA 1.468 53.490 52.037 -0.024 0.000 0.620 217 A CB -0.804 18.202 19.000 0.010 0.000 0.819 217 A HN 0.532 nan 8.150 nan 0.000 0.442 218 E N -0.073 120.097 120.200 -0.050 0.000 2.051 218 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 218 E C 1.913 178.446 176.600 -0.111 0.000 0.991 218 E CA 1.151 57.528 56.400 -0.040 0.000 0.799 218 E CB -0.199 29.531 29.700 0.049 0.000 0.748 218 E HN 0.625 nan 8.360 nan 0.000 0.449 219 L N 1.064 122.163 121.223 -0.207 0.000 2.093 219 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 219 L C 2.681 179.339 176.870 -0.353 0.000 1.085 219 L CA 0.851 55.506 54.840 -0.309 0.000 0.755 219 L CB -0.587 41.012 42.059 -0.767 0.000 0.904 219 L HN 0.284 nan 8.230 nan 0.000 0.435 220 N N 0.381 118.866 118.700 -0.357 0.000 2.142 220 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 220 N C 1.561 177.065 175.510 -0.011 0.000 1.023 220 N CA 1.165 54.218 53.050 0.007 0.000 0.852 220 N CB 0.043 38.617 38.487 0.145 0.000 0.998 220 N HN 0.326 nan 8.380 nan 0.000 0.424 221 N N 1.290 119.949 118.700 -0.067 0.000 2.120 221 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 221 N C 1.724 177.128 175.510 -0.177 0.000 1.024 221 N CA 0.452 53.444 53.050 -0.096 0.000 0.852 221 N CB -0.505 37.940 38.487 -0.069 0.000 1.003 221 N HN 0.251 nan 8.380 nan 0.000 0.424 222 L N 1.109 122.211 121.223 -0.202 0.000 2.056 222 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 222 L C 2.063 178.770 176.870 -0.272 0.000 1.078 222 L CA 1.490 56.193 54.840 -0.230 0.000 0.749 222 L CB -1.071 40.849 42.059 -0.232 0.000 0.901 222 L HN 0.110 nan 8.230 nan 0.000 0.433 223 A N -0.547 122.106 122.820 -0.278 0.000 1.898 223 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 223 A C 2.441 179.550 177.584 -0.792 0.000 1.181 223 A CA 1.856 53.630 52.037 -0.439 0.000 0.620 223 A CB -0.614 18.324 19.000 -0.104 0.000 0.819 223 A HN 0.514 nan 8.150 nan 0.000 0.442 224 K N -0.148 119.704 120.400 -0.914 0.000 2.032 224 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 224 K C 2.109 178.384 176.600 -0.542 0.000 1.048 224 K CA 1.459 57.190 56.287 -0.927 0.000 0.927 224 K CB -0.370 31.881 32.500 -0.414 0.000 0.712 224 K HN 0.337 nan 8.250 nan 0.000 0.441 225 A N 0.827 123.367 122.820 -0.468 0.000 1.930 225 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 225 A C 2.287 179.399 177.584 -0.787 0.000 1.175 225 A CA 1.682 53.371 52.037 -0.580 0.000 0.627 225 A CB -0.652 17.993 19.000 -0.592 0.000 0.815 225 A HN 0.515 nan 8.150 nan 0.000 0.443 226 A N -0.018 122.407 122.820 -0.658 0.000 1.930 226 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 226 A C 2.270 179.622 177.584 -0.387 0.000 1.175 226 A CA 1.915 53.657 52.037 -0.491 0.000 0.627 226 A CB -1.089 17.728 19.000 -0.305 0.000 0.815 226 A HN 1.112 nan 8.150 nan 0.000 0.443 227 V N -1.697 117.984 119.914 -0.389 0.000 2.667 227 V HA -0.124 3.996 4.120 -0.000 0.000 0.252 227 V C 2.131 178.096 176.094 -0.215 0.000 1.065 227 V CA 2.274 64.404 62.300 -0.282 0.000 1.083 227 V CB -0.823 30.913 31.823 -0.145 0.000 0.692 227 V HN 0.542 nan 8.190 nan 0.000 0.468 228 K N 0.665 120.917 120.400 -0.247 0.000 2.057 228 K HA -0.250 4.070 4.320 -0.000 0.000 0.206 228 K C 2.261 178.751 176.600 -0.183 0.000 1.050 228 K CA 1.940 58.116 56.287 -0.185 0.000 0.935 228 K CB -0.173 32.207 32.500 -0.200 0.000 0.715 228 K HN 0.533 nan 8.250 nan 0.000 0.439 229 E N 1.122 121.169 120.200 -0.254 0.000 2.077 229 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 229 E C 1.931 178.452 176.600 -0.133 0.000 0.989 229 E CA 1.161 57.452 56.400 -0.183 0.000 0.800 229 E CB -0.273 29.304 29.700 -0.205 0.000 0.746 229 E HN 0.387 nan 8.360 nan 0.000 0.452 230 L N -0.359 120.763 121.223 -0.169 0.000 2.083 230 L HA -0.121 4.218 4.340 -0.000 0.000 0.209 230 L C 2.158 178.966 176.870 -0.103 0.000 1.083 230 L CA 1.668 56.410 54.840 -0.163 0.000 0.752 230 L CB -0.350 41.509 42.059 -0.333 0.000 0.899 230 L HN 0.259 nan 8.230 nan 0.000 0.433 231 A N -0.968 121.799 122.820 -0.089 0.000 2.119 231 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 231 A C 2.236 179.795 177.584 -0.041 0.000 1.153 231 A CA 1.494 53.513 52.037 -0.030 0.000 0.692 231 A CB -0.972 18.020 19.000 -0.014 0.000 0.799 231 A HN 0.628 nan 8.150 nan 0.000 0.458 232 T N -2.558 111.953 114.554 -0.072 0.000 2.962 232 T HA -0.067 4.283 4.350 -0.000 0.000 0.270 232 T C 1.605 176.229 174.700 -0.128 0.000 1.088 232 T CA 1.397 63.449 62.100 -0.079 0.000 1.127 232 T CB -0.229 68.594 68.868 -0.074 0.000 0.883 232 T HN 0.160 nan 8.240 nan 0.000 0.493 233 L N -0.622 120.488 121.223 -0.188 0.000 2.130 233 L HA 0.324 4.664 4.340 -0.000 0.000 0.200 233 L C 1.222 177.728 176.870 -0.606 0.000 1.075 233 L CA 1.398 55.973 54.840 -0.441 0.000 0.768 233 L CB -0.220 41.534 42.059 -0.509 0.000 0.933 233 L HN 0.278 nan 8.230 nan 0.000 0.451 234 Y N -1.245 119.062 120.300 0.012 0.000 2.626 234 Y HA 0.487 5.037 4.550 -0.000 0.000 0.248 234 Y C 1.462 177.376 175.900 0.023 0.000 1.147 234 Y CA -0.142 57.969 58.100 0.018 0.000 1.219 234 Y CB 0.316 38.789 38.460 0.022 0.000 1.279 234 Y HN 0.159 nan 8.280 nan 0.000 0.541 235 G N 0.575 109.440 108.800 0.108 0.000 2.148 235 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 235 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 235 G C 0.211 175.173 174.900 0.104 0.000 0.981 235 G CA 0.404 45.554 45.100 0.083 0.000 0.670 235 G HN 0.238 nan 8.290 nan 0.000 0.528 236 T N 2.141 116.781 114.554 0.144 0.000 2.888 236 T HA 0.396 4.745 4.350 -0.000 0.000 0.301 236 T C 0.416 175.232 174.700 0.193 0.000 1.001 236 T CA 0.273 62.478 62.100 0.175 0.000 1.147 236 T CB 1.045 70.054 68.868 0.235 0.000 0.931 236 T HN 0.159 nan 8.240 nan 0.000 0.541 237 K N 3.493 124.003 120.400 0.183 0.000 2.263 237 K HA 0.294 4.614 4.320 -0.000 0.000 0.272 237 K C -0.948 175.799 176.600 0.245 0.000 1.033 237 K CA -0.414 55.977 56.287 0.173 0.000 0.884 237 K CB 1.010 33.563 32.500 0.090 0.000 1.107 237 K HN 0.523 nan 8.250 nan 0.000 0.460 238 Y N 0.619 120.931 120.300 0.021 0.000 2.420 238 Y HA 0.188 4.738 4.550 -0.000 0.000 0.334 238 Y C 1.230 177.162 175.900 0.055 0.000 1.094 238 Y CA -0.573 57.538 58.100 0.017 0.000 1.126 238 Y CB 1.498 39.952 38.460 -0.011 0.000 1.217 238 Y HN 0.552 nan 8.280 nan 0.000 0.462 239 T N 0.077 114.699 114.554 0.113 0.000 2.923 239 T HA 0.782 5.132 4.350 -0.000 0.000 0.281 239 T C -1.213 173.570 174.700 0.137 0.000 0.995 239 T CA -0.572 61.568 62.100 0.067 0.000 0.985 239 T CB 1.667 70.479 68.868 -0.095 0.000 1.114 239 T HN 0.562 nan 8.240 nan 0.000 0.548 240 Y N -2.824 117.446 120.300 -0.051 0.000 2.677 240 Y HA 0.778 5.328 4.550 -0.000 0.000 0.334 240 Y C -0.317 175.530 175.900 -0.089 0.000 1.196 240 Y CA -0.781 57.282 58.100 -0.061 0.000 1.059 240 Y CB 0.966 39.425 38.460 -0.002 0.000 1.315 240 Y HN 1.283 nan 8.280 nan 0.000 0.455 241 G N 0.039 108.772 108.800 -0.113 0.000 2.359 241 G HA2 0.360 4.320 3.960 -0.000 0.000 0.293 241 G HA3 0.360 4.320 3.960 -0.000 0.000 0.293 241 G C -3.560 170.725 174.900 -1.026 0.000 1.300 241 G CA -0.953 43.897 45.100 -0.417 0.000 0.888 241 G HN 0.545 nan 8.290 nan 0.000 0.541 242 P HA 0.202 nan 4.420 nan 0.000 0.268 242 P C 1.290 178.344 177.300 -0.410 0.000 1.204 242 P CA 0.823 63.485 63.100 -0.729 0.000 0.768 242 P CB 0.962 32.490 31.700 -0.287 0.000 0.842 243 G N 3.213 111.809 108.800 -0.339 0.000 2.476 243 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 243 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 243 G C 1.614 176.390 174.900 -0.206 0.000 1.164 243 G CA 1.051 45.995 45.100 -0.260 0.000 0.768 243 G HN 0.581 nan 8.290 nan 0.000 0.560 244 A N 0.412 123.137 122.820 -0.160 0.000 1.933 244 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 244 A C 2.583 180.179 177.584 0.020 0.000 1.175 244 A CA 2.813 54.763 52.037 -0.145 0.000 0.628 244 A CB -0.807 17.984 19.000 -0.347 0.000 0.814 244 A HN 0.590 nan 8.150 nan 0.000 0.444 245 T N -5.104 109.476 114.554 0.042 0.000 3.037 245 T HA 0.062 4.412 4.350 -0.000 0.000 0.251 245 T C 1.528 176.201 174.700 -0.046 0.000 1.079 245 T CA 1.301 63.446 62.100 0.074 0.000 1.067 245 T CB -0.033 68.871 68.868 0.060 0.000 0.948 245 T HN 0.250 nan 8.240 nan 0.000 0.496 246 T N 0.971 115.447 114.554 -0.129 0.000 3.031 246 T HA 0.336 4.686 4.350 -0.000 0.000 0.254 246 T C 1.383 175.970 174.700 -0.189 0.000 1.060 246 T CA 0.515 62.510 62.100 -0.176 0.000 1.135 246 T CB 0.060 68.785 68.868 -0.237 0.000 0.896 246 T HN 0.299 nan 8.240 nan 0.000 0.472 247 I N -0.611 119.811 120.570 -0.247 0.000 3.669 247 I HA 0.328 4.497 4.170 -0.000 0.000 0.255 247 I C -1.448 174.517 176.117 -0.253 0.000 1.144 247 I CA 0.020 61.108 61.300 -0.353 0.000 1.447 247 I CB 0.971 38.590 38.000 -0.635 0.000 1.622 247 I HN 0.265 nan 8.210 nan 0.000 0.435 248 Y N -0.875 119.384 120.300 -0.068 0.000 2.638 248 Y HA 0.614 5.164 4.550 -0.000 0.000 0.334 248 Y C -3.126 172.723 175.900 -0.084 0.000 1.182 248 Y CA -3.065 55.004 58.100 -0.053 0.000 1.102 248 Y CB -0.726 37.706 38.460 -0.048 0.000 1.343 248 Y HN -0.099 nan 8.280 nan 0.000 0.463 249 P HA 0.493 nan 4.420 nan 0.000 0.271 249 P C -0.832 176.526 177.300 0.096 0.000 1.216 249 P CA 0.388 63.471 63.100 -0.028 0.000 0.771 249 P CB 1.290 32.873 31.700 -0.195 0.000 0.864 250 A N 2.030 124.901 122.820 0.085 0.000 2.512 250 A HA 0.632 4.952 4.320 -0.000 0.000 0.294 250 A C -0.742 176.917 177.584 0.125 0.000 1.054 250 A CA -0.535 51.568 52.037 0.110 0.000 0.756 250 A CB 1.010 20.140 19.000 0.217 0.000 1.293 250 A HN 0.577 nan 8.150 nan 0.000 0.395 251 A N 0.716 123.592 122.820 0.095 0.000 2.264 251 A HA 0.820 5.140 4.320 -0.000 0.000 0.304 251 A C 1.351 179.019 177.584 0.140 0.000 1.100 251 A CA 0.255 52.373 52.037 0.134 0.000 0.839 251 A CB 0.321 19.341 19.000 0.034 0.000 1.121 251 A HN 2.855 nan 8.150 nan 0.000 0.496 252 G N -0.781 108.136 108.800 0.195 0.000 2.136 252 G HA2 0.071 4.031 3.960 -0.000 0.000 0.242 252 G HA3 0.071 4.031 3.960 -0.000 0.000 0.242 252 G C 0.701 175.825 174.900 0.374 0.000 0.989 252 G CA 0.541 45.830 45.100 0.315 0.000 0.682 252 G HN 1.804 nan 8.290 nan 0.000 0.522 253 G N -0.252 108.718 108.800 0.284 0.000 2.448 253 G HA2 0.612 4.572 3.960 -0.000 0.000 0.285 253 G HA3 0.612 4.572 3.960 -0.000 0.000 0.285 253 G C 1.162 176.093 174.900 0.051 0.000 1.176 253 G CA 0.846 46.058 45.100 0.186 0.000 0.852 253 G HN 1.189 nan 8.290 nan 0.000 0.530 254 S N 0.349 115.876 115.700 -0.289 0.000 2.406 254 S HA -0.139 4.330 4.470 -0.000 0.000 0.228 254 S C 1.720 176.235 174.600 -0.142 0.000 1.020 254 S CA 1.523 59.347 58.200 -0.625 0.000 0.965 254 S CB -0.165 62.494 63.200 -0.901 0.000 0.798 254 S HN 0.678 nan 8.310 nan 0.000 0.488 255 D N 2.111 122.557 120.400 0.076 0.000 2.117 255 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 255 D C 1.181 177.561 176.300 0.132 0.000 0.987 255 D CA 1.420 55.543 54.000 0.205 0.000 0.829 255 D CB -0.857 40.049 40.800 0.177 0.000 0.961 255 D HN 0.279 nan 8.370 nan 0.000 0.460 256 D N -0.379 120.123 120.400 0.171 0.000 2.117 256 D HA -0.090 4.549 4.640 -0.000 0.000 0.198 256 D C 1.701 178.208 176.300 0.345 0.000 0.982 256 D CA 0.631 54.804 54.000 0.289 0.000 0.828 256 D CB -0.673 40.455 40.800 0.547 0.000 0.967 256 D HN 0.396 nan 8.370 nan 0.000 0.464 257 W N 2.051 123.416 121.300 0.109 0.000 2.355 257 W HA -0.101 4.559 4.660 -0.000 0.000 0.309 257 W C 2.331 178.846 176.519 -0.006 0.000 1.206 257 W CA 2.265 59.654 57.345 0.074 0.000 1.284 257 W CB -0.351 29.155 29.460 0.077 0.000 1.145 257 W HN -0.051 nan 8.180 nan 0.000 0.502 258 A N -0.589 122.131 122.820 -0.166 0.000 1.902 258 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 258 A C 1.897 179.280 177.584 -0.335 0.000 1.181 258 A CA 1.744 53.495 52.037 -0.475 0.000 0.623 258 A CB -1.633 17.072 19.000 -0.492 0.000 0.818 258 A HN 0.596 nan 8.150 nan 0.000 0.443 259 Y N 0.915 121.077 120.300 -0.229 0.000 2.181 259 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 259 Y C 1.457 177.247 175.900 -0.184 0.000 1.146 259 Y CA 2.085 60.064 58.100 -0.201 0.000 1.164 259 Y CB -0.051 38.277 38.460 -0.221 0.000 0.982 259 Y HN 0.321 nan 8.280 nan 0.000 0.515 260 D N -0.426 119.962 120.400 -0.021 0.000 2.363 260 D HA -0.100 4.540 4.640 -0.000 0.000 0.220 260 D C 1.523 177.655 176.300 -0.280 0.000 0.994 260 D CA 0.589 54.560 54.000 -0.049 0.000 0.890 260 D CB -0.061 40.812 40.800 0.122 0.000 0.906 260 D HN 0.470 nan 8.370 nan 0.000 0.530 261 Q N -0.593 118.917 119.800 -0.483 0.000 2.444 261 Q HA 0.140 4.480 4.340 -0.000 0.000 0.206 261 Q C 1.276 177.060 176.000 -0.359 0.000 0.948 261 Q CA 0.553 56.060 55.803 -0.494 0.000 0.946 261 Q CB 0.831 29.125 28.738 -0.741 0.000 1.027 261 Q HN 0.350 nan 8.270 nan 0.000 0.513 262 G N 0.999 109.566 108.800 -0.388 0.000 2.163 262 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.213 262 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.213 262 G C 0.158 174.835 174.900 -0.372 0.000 0.991 262 G CA -0.334 44.547 45.100 -0.365 0.000 0.653 262 G HN 0.315 nan 8.290 nan 0.000 0.518 263 I N 1.531 121.876 120.570 -0.374 0.000 2.311 263 I HA 0.182 4.352 4.170 -0.000 0.000 0.297 263 I C 1.588 177.494 176.117 -0.352 0.000 1.131 263 I CA -0.198 60.951 61.300 -0.252 0.000 1.289 263 I CB 0.830 38.753 38.000 -0.128 0.000 1.446 263 I HN 0.062 nan 8.210 nan 0.000 0.524 264 K N 4.383 124.517 120.400 -0.443 0.000 2.283 264 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 264 K C -0.434 175.807 176.600 -0.598 0.000 1.048 264 K CA 1.130 57.022 56.287 -0.659 0.000 0.948 264 K CB 0.019 32.029 32.500 -0.818 0.000 0.742 264 K HN 0.415 nan 8.250 nan 0.000 0.458 265 Y N 0.245 120.557 120.300 0.020 0.000 2.587 265 Y HA 0.299 4.849 4.550 -0.000 0.000 0.328 265 Y C -0.327 175.556 175.900 -0.029 0.000 0.980 265 Y CA -0.898 57.202 58.100 -0.001 0.000 1.272 265 Y CB 1.520 40.094 38.460 0.190 0.000 1.094 265 Y HN -0.251 nan 8.280 nan 0.000 0.503 266 S N 4.346 119.929 115.700 -0.194 0.000 2.647 266 S HA 0.803 5.273 4.470 -0.000 0.000 0.300 266 S C -1.454 172.962 174.600 -0.306 0.000 1.129 266 S CA -0.418 57.774 58.200 -0.013 0.000 1.029 266 S CB 0.193 63.480 63.200 0.145 0.000 1.007 266 S HN 0.345 nan 8.310 nan 0.000 0.484 267 F N 1.808 121.924 119.950 0.276 0.000 2.569 267 F HA 0.422 4.949 4.527 -0.000 0.000 0.312 267 F C 0.443 176.379 175.800 0.227 0.000 1.109 267 F CA -0.628 57.519 58.000 0.244 0.000 0.919 267 F CB 2.384 41.582 39.000 0.330 0.000 1.211 267 F HN 0.294 nan 8.300 nan 0.000 0.446 268 T N 3.655 118.400 114.554 0.318 0.000 2.744 268 T HA 0.449 4.799 4.350 -0.000 0.000 0.291 268 T C -0.763 174.094 174.700 0.261 0.000 0.957 268 T CA -0.218 62.023 62.100 0.234 0.000 1.002 268 T CB 0.056 68.929 68.868 0.008 0.000 0.919 268 T HN 0.140 nan 8.240 nan 0.000 0.468 269 F N 2.641 122.673 119.950 0.136 0.000 2.408 269 F HA 0.361 4.888 4.527 -0.000 0.000 0.344 269 F C 0.962 176.850 175.800 0.147 0.000 1.112 269 F CA -0.915 57.166 58.000 0.135 0.000 1.096 269 F CB 1.116 40.165 39.000 0.081 0.000 1.129 269 F HN 0.341 nan 8.300 nan 0.000 0.486 270 E N 5.224 125.552 120.200 0.213 0.000 2.141 270 E HA 0.327 4.677 4.350 -0.000 0.000 0.259 270 E C -0.210 176.459 176.600 0.114 0.000 0.883 270 E CA -0.256 56.226 56.400 0.137 0.000 0.744 270 E CB 1.534 31.213 29.700 -0.036 0.000 1.150 270 E HN 0.526 nan 8.360 nan 0.000 0.420 271 L N 1.410 122.765 121.223 0.221 0.000 2.682 271 L HA 0.399 4.738 4.340 -0.000 0.000 0.209 271 L C 1.267 178.222 176.870 0.141 0.000 1.195 271 L CA -0.811 54.173 54.840 0.241 0.000 0.869 271 L CB 0.184 42.392 42.059 0.249 0.000 1.599 271 L HN 0.245 nan 8.230 nan 0.000 0.518 272 R N 0.378 120.979 120.500 0.167 0.000 2.756 272 R HA 0.001 4.340 4.340 -0.000 0.000 0.264 272 R C -0.660 175.726 176.300 0.144 0.000 1.026 272 R CA -0.165 56.006 56.100 0.120 0.000 1.121 272 R CB 0.185 30.559 30.300 0.123 0.000 0.999 272 R HN 0.628 nan 8.270 nan 0.000 0.449 273 D N 0.579 121.017 120.400 0.064 0.000 2.489 273 D HA 0.117 4.757 4.640 -0.000 0.000 0.232 273 D C 0.033 176.365 176.300 0.053 0.000 1.230 273 D CA -0.330 53.685 54.000 0.026 0.000 1.101 273 D CB 0.305 41.103 40.800 -0.003 0.000 1.198 273 D HN 0.243 nan 8.370 nan 0.000 0.611 274 K N -1.404 118.994 120.400 -0.004 0.000 2.455 274 K HA 0.437 4.757 4.320 -0.000 0.000 0.206 274 K C 0.230 176.841 176.600 0.019 0.000 1.027 274 K CA 0.223 56.541 56.287 0.052 0.000 1.113 274 K CB 1.171 33.666 32.500 -0.010 0.000 0.850 274 K HN 0.637 nan 8.250 nan 0.000 0.503 275 G N 1.377 110.040 108.800 -0.228 0.000 2.318 275 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.172 275 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.172 275 G C 0.799 175.478 174.900 -0.369 0.000 1.002 275 G CA 0.003 44.885 45.100 -0.363 0.000 0.697 275 G HN 0.245 nan 8.290 nan 0.000 0.483 276 R N -0.430 119.868 120.500 -0.336 0.000 2.070 276 R HA 0.025 4.365 4.340 -0.000 0.000 0.233 276 R C 1.930 177.875 176.300 -0.592 0.000 1.137 276 R CA 2.085 57.919 56.100 -0.443 0.000 0.945 276 R CB -0.204 29.803 30.300 -0.488 0.000 0.845 276 R HN 0.506 nan 8.270 nan 0.000 0.430 277 Y N -0.825 119.323 120.300 -0.254 0.000 2.507 277 Y HA 0.252 4.802 4.550 -0.000 0.000 0.263 277 Y C 1.572 177.232 175.900 -0.400 0.000 1.093 277 Y CA 0.096 58.049 58.100 -0.245 0.000 1.285 277 Y CB 0.734 39.100 38.460 -0.157 0.000 1.115 277 Y HN 0.459 nan 8.280 nan 0.000 0.533 278 G N 1.279 109.703 108.800 -0.626 0.000 2.591 278 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.298 278 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.298 278 G C 0.620 175.094 174.900 -0.710 0.000 1.195 278 G CA 0.836 45.110 45.100 -1.377 0.000 0.989 278 G HN 0.223 nan 8.290 nan 0.000 0.551 279 F N 0.634 120.510 119.950 -0.124 0.000 2.407 279 F HA 0.274 4.801 4.527 -0.000 0.000 0.299 279 F C 2.079 177.797 175.800 -0.135 0.000 1.097 279 F CA 0.592 58.597 58.000 0.008 0.000 1.422 279 F CB 0.036 39.050 39.000 0.024 0.000 1.067 279 F HN 0.121 nan 8.300 nan 0.000 0.539 280 I N 2.121 122.679 120.570 -0.019 0.000 2.664 280 I HA 0.089 4.259 4.170 -0.000 0.000 0.291 280 I C -0.050 176.040 176.117 -0.045 0.000 1.120 280 I CA -0.551 60.682 61.300 -0.112 0.000 1.503 280 I CB -1.313 36.627 38.000 -0.099 0.000 1.506 280 I HN -0.071 nan 8.210 nan 0.000 0.621 281 L N 5.655 126.888 121.223 0.016 0.000 2.455 281 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 281 L C -2.046 174.865 176.870 0.069 0.000 1.174 281 L CA -0.940 53.934 54.840 0.056 0.000 0.869 281 L CB 0.101 42.267 42.059 0.178 0.000 1.130 281 L HN 0.105 nan 8.230 nan 0.000 0.474 282 P HA 0.032 nan 4.420 nan 0.000 0.266 282 P C 0.090 177.387 177.300 -0.004 0.000 1.195 282 P CA 0.030 63.035 63.100 -0.158 0.000 0.768 282 P CB 0.450 31.916 31.700 -0.389 0.000 0.838 283 E N 1.073 121.279 120.200 0.010 0.000 2.209 283 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 283 E C 1.507 178.028 176.600 -0.131 0.000 0.993 283 E CA 1.577 57.885 56.400 -0.153 0.000 0.819 283 E CB -0.208 29.413 29.700 -0.133 0.000 0.745 283 E HN 0.536 nan 8.360 nan 0.000 0.477 284 S N 0.339 115.982 115.700 -0.096 0.000 2.515 284 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 284 S C 1.642 176.182 174.600 -0.099 0.000 0.987 284 S CA 0.566 58.714 58.200 -0.087 0.000 0.936 284 S CB 0.068 63.221 63.200 -0.078 0.000 0.766 284 S HN 0.238 nan 8.310 nan 0.000 0.528 285 Q N -0.073 119.668 119.800 -0.099 0.000 2.282 285 Q HA 0.357 4.697 4.340 -0.000 0.000 0.206 285 Q C 1.543 177.485 176.000 -0.097 0.000 0.878 285 Q CA -0.084 55.661 55.803 -0.096 0.000 0.944 285 Q CB -0.064 28.640 28.738 -0.056 0.000 1.100 285 Q HN 0.588 nan 8.270 nan 0.000 0.509 286 I N 0.929 121.435 120.570 -0.107 0.000 2.127 286 I HA -0.363 3.806 4.170 -0.000 0.000 0.241 286 I C 2.640 178.606 176.117 -0.251 0.000 1.075 286 I CA 1.550 62.778 61.300 -0.121 0.000 1.334 286 I CB -0.248 37.652 38.000 -0.167 0.000 1.040 286 I HN 0.311 nan 8.210 nan 0.000 0.405 287 Q N 1.091 120.737 119.800 -0.258 0.000 2.030 287 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 287 Q C 2.320 178.072 176.000 -0.414 0.000 0.986 287 Q CA 2.284 57.825 55.803 -0.437 0.000 0.843 287 Q CB -0.162 28.529 28.738 -0.078 0.000 0.904 287 Q HN 0.537 nan 8.270 nan 0.000 0.420 288 A N -0.058 122.600 122.820 -0.270 0.000 1.902 288 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 288 A C 2.237 179.747 177.584 -0.123 0.000 1.181 288 A CA 1.910 53.775 52.037 -0.287 0.000 0.623 288 A CB -0.998 17.581 19.000 -0.702 0.000 0.818 288 A HN 0.528 nan 8.150 nan 0.000 0.443 289 T N -0.707 113.766 114.554 -0.135 0.000 2.708 289 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 289 T C 1.918 176.589 174.700 -0.048 0.000 1.037 289 T CA 1.683 63.767 62.100 -0.027 0.000 1.146 289 T CB -0.664 68.219 68.868 0.026 0.000 0.865 289 T HN 0.579 nan 8.240 nan 0.000 0.435 290 C N 1.311 120.479 119.300 -0.220 0.000 2.440 290 C HA -0.000 4.460 4.460 -0.000 0.000 0.278 290 C C 2.768 177.641 174.990 -0.195 0.000 1.295 290 C CA 0.271 59.147 59.018 -0.237 0.000 1.738 290 C CB -0.986 26.181 27.740 -0.954 0.000 1.987 290 C HN 0.625 nan 8.230 nan 0.000 0.492 291 E N 1.020 121.063 120.200 -0.262 0.000 2.077 291 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 291 E C 2.239 178.922 176.600 0.139 0.000 0.989 291 E CA 1.578 58.023 56.400 0.076 0.000 0.800 291 E CB -0.254 29.559 29.700 0.188 0.000 0.746 291 E HN 0.800 nan 8.360 nan 0.000 0.452 292 E N 0.359 120.640 120.200 0.136 0.000 2.107 292 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 292 E C 1.841 178.454 176.600 0.022 0.000 0.982 292 E CA 1.365 57.816 56.400 0.085 0.000 0.809 292 E CB -0.277 29.506 29.700 0.137 0.000 0.756 292 E HN 0.008 nan 8.360 nan 0.000 0.459 293 T N 1.277 115.837 114.554 0.009 0.000 2.788 293 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 293 T C 1.822 176.558 174.700 0.060 0.000 1.044 293 T CA 1.322 63.364 62.100 -0.097 0.000 1.139 293 T CB -0.096 68.518 68.868 -0.423 0.000 0.867 293 T HN 0.130 nan 8.240 nan 0.000 0.454 294 M N 0.892 120.672 119.600 0.299 0.000 2.144 294 M HA -0.016 4.464 4.480 -0.000 0.000 0.260 294 M C 2.190 178.640 176.300 0.249 0.000 1.067 294 M CA 1.341 56.883 55.300 0.405 0.000 1.095 294 M CB -1.202 31.637 32.600 0.398 0.000 1.365 294 M HN 0.307 nan 8.290 nan 0.000 0.406 295 L N -0.899 120.416 121.223 0.153 0.000 2.093 295 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 295 L C 2.677 179.617 176.870 0.116 0.000 1.085 295 L CA 1.055 55.961 54.840 0.111 0.000 0.755 295 L CB -0.969 41.114 42.059 0.040 0.000 0.904 295 L HN 0.247 nan 8.230 nan 0.000 0.435 296 A N 0.309 123.176 122.820 0.077 0.000 1.897 296 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 296 A C 2.180 179.878 177.584 0.191 0.000 1.181 296 A CA 1.034 53.129 52.037 0.097 0.000 0.620 296 A CB -0.356 18.700 19.000 0.092 0.000 0.821 296 A HN 0.222 nan 8.150 nan 0.000 0.443 297 I N 0.269 120.930 120.570 0.152 0.000 2.179 297 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 297 I C 2.156 178.416 176.117 0.239 0.000 1.088 297 I CA 1.529 62.916 61.300 0.145 0.000 1.357 297 I CB -1.096 37.021 38.000 0.195 0.000 1.051 297 I HN 0.363 nan 8.210 nan 0.000 0.409 298 K N -0.332 120.236 120.400 0.280 0.000 2.148 298 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 298 K C 2.186 178.924 176.600 0.229 0.000 1.050 298 K CA 1.092 57.569 56.287 0.315 0.000 0.942 298 K CB -0.346 32.364 32.500 0.350 0.000 0.724 298 K HN 0.279 nan 8.250 nan 0.000 0.446 299 Y N 1.684 122.040 120.300 0.093 0.000 2.200 299 Y HA -0.232 4.318 4.550 -0.000 0.000 0.290 299 Y C 2.097 178.021 175.900 0.040 0.000 1.137 299 Y CA 1.035 59.163 58.100 0.047 0.000 1.163 299 Y CB -0.113 38.340 38.460 -0.012 0.000 0.988 299 Y HN -0.270 nan 8.280 nan 0.000 0.518 300 V N -0.548 119.466 119.914 0.166 0.000 2.343 300 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 300 V C 2.235 178.333 176.094 0.006 0.000 1.051 300 V CA 2.414 64.761 62.300 0.080 0.000 1.036 300 V CB -1.076 30.808 31.823 0.101 0.000 0.654 300 V HN 0.468 nan 8.190 nan 0.000 0.451 301 T N 0.173 114.710 114.554 -0.029 0.000 2.746 301 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 301 T C 1.843 176.288 174.700 -0.426 0.000 1.039 301 T CA 1.955 63.922 62.100 -0.221 0.000 1.142 301 T CB -0.461 68.220 68.868 -0.311 0.000 0.866 301 T HN 0.526 nan 8.240 nan 0.000 0.444 302 N N 0.152 118.649 118.700 -0.337 0.000 2.166 302 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 302 N C 1.586 177.065 175.510 -0.052 0.000 1.019 302 N CA 1.089 54.101 53.050 -0.064 0.000 0.856 302 N CB -0.337 38.256 38.487 0.176 0.000 0.993 302 N HN 0.491 nan 8.380 nan 0.000 0.426 303 Y N 0.170 120.324 120.300 -0.243 0.000 2.163 303 Y HA -0.082 4.468 4.550 -0.000 0.000 0.288 303 Y C 2.077 177.905 175.900 -0.120 0.000 1.136 303 Y CA 1.335 59.319 58.100 -0.192 0.000 1.147 303 Y CB -0.409 37.862 38.460 -0.314 0.000 0.987 303 Y HN -0.069 nan 8.280 nan 0.000 0.509 304 V N 0.340 120.167 119.914 -0.145 0.000 2.490 304 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 304 V C 2.366 178.388 176.094 -0.120 0.000 1.061 304 V CA 1.638 63.803 62.300 -0.225 0.000 1.064 304 V CB -0.940 30.799 31.823 -0.141 0.000 0.670 304 V HN 0.479 nan 8.190 nan 0.000 0.461 305 L N 1.556 122.715 121.223 -0.106 0.000 2.081 305 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 305 L C 2.044 178.879 176.870 -0.059 0.000 1.080 305 L CA 2.422 57.236 54.840 -0.043 0.000 0.754 305 L CB -0.996 41.078 42.059 0.025 0.000 0.893 305 L HN 0.296 nan 8.230 nan 0.000 0.433 306 G N -2.847 105.881 108.800 -0.120 0.000 3.189 306 G HA2 0.018 3.978 3.960 -0.000 0.000 0.225 306 G HA3 0.018 3.978 3.960 -0.000 0.000 0.225 306 G C 0.402 174.980 174.900 -0.537 0.000 1.159 306 G CA -0.084 44.861 45.100 -0.259 0.000 0.763 306 G HN 0.600 nan 8.290 nan 0.000 0.549 307 H N 0.129 119.052 119.070 -0.246 0.000 2.779 307 H HA 0.284 4.840 4.556 -0.000 0.000 0.230 307 H C 0.106 175.443 175.328 0.014 0.000 1.365 307 H CA -0.381 55.575 56.048 -0.154 0.000 1.086 307 H CB 0.403 29.986 29.762 -0.299 0.000 2.038 307 H HN 0.126 nan 8.280 nan 0.000 0.558 308 L N 0.000 121.256 121.223 0.055 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.889 54.840 0.082 0.000 0.813 308 L CB 0.000 42.082 42.059 0.038 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502