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 3pdi_1_D DATA FIRST_RESID 4 DATA SEQUENCE IINRNKALAV SPLKASQTMG AALAILGLAR SMPLFHGSQG CTAFAKVFFV DATA SEQUENCE RHFREPVPLQ TTAMDQVSSV MGADENVVEA LKTICERQNP SVIGLLTTGL DATA SEQUENCE SETQGCDLHT ALHEFRTQYE EYKDVPIVPV NTPDFSGCFE SGFAAAVKAI DATA SEQUENCE VETLVPERRD QVGKRPRQVN VLCSANLTPG DLEYIAESIE SFGLRPLLIP DATA SEQUENCE DLSGSLDGHL DENRFNALTT GGLSVAELAT AGQSVATLVV GQSLAGAADA DATA SEQUENCE LAERTGVPDR RFGMLYGLDA VDAWLMALAE ISGNPVPDRY KRQRAQLQDA DATA SEQUENCE MLDTHFMLSS ARTAIAADPD LLLGFDALLR SMGAHTVAAV VPARAAALVD DATA SEQUENCE SPLPSVRVGD LEDLEHAARA GQAQLVIGNS HALASARRLG VPLLRAGFPQ DATA SEQUENCE YDLLGGFQRC WSGYRGSSQV LFDLANLLVE HH 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 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.122 176.117 0.009 0.000 1.063 4 I CA 0.000 61.304 61.300 0.008 0.000 1.566 4 I CB 0.000 38.004 38.000 0.007 0.000 1.214 5 I N 1.814 122.389 120.570 0.009 0.000 2.312 5 I HA 0.832 5.008 4.170 0.011 0.000 0.291 5 I C 0.318 176.442 176.117 0.010 0.000 1.031 5 I CA -0.164 61.142 61.300 0.010 0.000 1.293 5 I CB 0.115 38.121 38.000 0.011 0.000 1.403 5 I HN 2.203 nan 8.210 nan 0.000 0.484 6 N N 3.734 122.441 118.700 0.011 0.000 2.473 6 N HA 0.973 5.719 4.740 0.011 0.000 0.291 6 N C 0.062 175.579 175.510 0.012 0.000 1.083 6 N CA 0.262 53.319 53.050 0.011 0.000 0.951 6 N CB 0.982 39.475 38.487 0.011 0.000 1.164 6 N HN 1.639 nan 8.380 nan 0.000 0.480 7 R N -1.491 119.016 120.500 0.011 0.000 2.947 7 R HA 0.941 5.288 4.340 0.011 0.000 0.253 7 R C 0.658 176.964 176.300 0.010 0.000 1.208 7 R CA 0.604 56.711 56.100 0.012 0.000 1.012 7 R CB -0.223 30.084 30.300 0.012 0.000 1.267 7 R HN 1.531 nan 8.270 nan 0.000 0.473 8 N N -2.363 116.343 118.700 0.010 0.000 2.451 8 N HA 0.588 5.334 4.740 0.011 0.000 0.308 8 N C 0.633 176.147 175.510 0.006 0.000 0.699 8 N CA 1.729 54.784 53.050 0.008 0.000 1.060 8 N CB -0.183 38.309 38.487 0.009 0.000 1.865 8 N HN 2.270 nan 8.380 nan 0.000 1.333 9 K N -2.441 117.963 120.400 0.007 0.000 10.751 9 K HA 0.644 4.971 4.320 0.011 0.000 1.182 9 K C 0.332 176.935 176.600 0.005 0.000 2.378 9 K CA 0.804 57.094 56.287 0.004 0.000 0.730 9 K CB -1.607 30.893 32.500 0.001 0.000 1.302 9 K HN 2.132 nan 8.250 nan 0.000 0.443 10 A N -0.785 122.037 122.820 0.003 0.000 2.480 10 A HA 0.598 4.925 4.320 0.011 0.000 0.191 10 A C 0.305 177.888 177.584 -0.001 0.000 1.503 10 A CA 1.163 53.200 52.037 0.000 0.000 1.110 10 A CB 0.321 19.320 19.000 -0.002 0.000 1.401 10 A HN 2.113 nan 8.150 nan 0.000 0.533 11 L N 0.706 121.930 121.223 0.001 0.000 2.313 11 L HA 0.851 5.197 4.340 0.011 0.000 0.283 11 L C -0.179 176.691 176.870 -0.001 0.000 1.013 11 L CA -0.444 54.395 54.840 -0.001 0.000 0.816 11 L CB 1.581 43.640 42.059 -0.000 0.000 1.236 11 L HN 0.228 nan 8.230 nan 0.000 0.419 12 A N 5.269 128.085 122.820 -0.007 0.000 2.276 12 A HA 0.629 4.955 4.320 0.011 0.000 0.300 12 A C -0.756 176.817 177.584 -0.018 0.000 1.235 12 A CA -0.459 51.571 52.037 -0.011 0.000 0.867 12 A CB 0.495 19.486 19.000 -0.016 0.000 1.137 12 A HN 0.539 nan 8.150 nan 0.000 0.527 13 V N 3.056 122.962 119.914 -0.013 0.000 2.328 13 V HA 0.312 4.438 4.120 0.011 0.000 0.278 13 V C 0.247 176.319 176.094 -0.037 0.000 1.021 13 V CA 0.017 62.306 62.300 -0.017 0.000 0.838 13 V CB 0.451 32.277 31.823 0.004 0.000 0.999 13 V HN 1.182 nan 8.190 nan 0.000 0.447 14 S N 5.899 121.564 115.700 -0.058 0.000 3.430 14 S HA -0.103 4.373 4.470 0.011 0.000 0.442 14 S C -1.874 172.667 174.600 -0.099 0.000 0.845 14 S CA -0.302 57.841 58.200 -0.094 0.000 1.357 14 S CB -1.223 61.934 63.200 -0.071 0.000 0.925 14 S HN 0.755 nan 8.310 nan 0.000 0.642 15 P HA 0.111 nan 4.420 nan 0.000 0.268 15 P C 0.935 178.193 177.300 -0.070 0.000 1.204 15 P CA -0.488 62.565 63.100 -0.078 0.000 0.768 15 P CB 0.696 32.349 31.700 -0.079 0.000 0.842 16 L N 3.192 124.398 121.223 -0.028 0.000 2.156 16 L HA 0.047 4.393 4.340 0.011 0.000 0.208 16 L C 1.003 177.881 176.870 0.013 0.000 1.095 16 L CA 1.634 56.477 54.840 0.004 0.000 0.770 16 L CB -0.784 41.281 42.059 0.010 0.000 0.914 16 L HN 0.307 nan 8.230 nan 0.000 0.439 17 K N 0.187 120.585 120.400 -0.003 0.000 2.174 17 K HA 0.558 4.885 4.320 0.011 0.000 0.275 17 K C -0.639 175.948 176.600 -0.021 0.000 1.015 17 K CA 0.056 56.345 56.287 0.004 0.000 0.933 17 K CB 1.145 33.649 32.500 0.008 0.000 1.025 17 K HN 0.229 nan 8.250 nan 0.000 0.463 18 A N 1.562 124.372 122.820 -0.015 0.000 2.346 18 A HA 0.466 4.793 4.320 0.011 0.000 0.313 18 A C -0.738 176.849 177.584 0.005 0.000 1.140 18 A CA -0.741 51.252 52.037 -0.073 0.000 0.826 18 A CB 1.034 19.906 19.000 -0.214 0.000 1.332 18 A HN 0.766 nan 8.150 nan 0.000 0.457 19 S N -0.190 115.481 115.700 -0.047 0.000 2.548 19 S HA 0.207 4.684 4.470 0.011 0.000 0.277 19 S C 0.878 175.442 174.600 -0.060 0.000 1.315 19 S CA 0.294 58.456 58.200 -0.065 0.000 1.050 19 S CB 1.168 64.295 63.200 -0.121 0.000 0.918 19 S HN 0.857 nan 8.310 nan 0.000 0.497 20 Q N 1.997 121.745 119.800 -0.087 0.000 2.103 20 Q HA -0.272 4.075 4.340 0.011 0.000 0.213 20 Q C 2.016 177.915 176.000 -0.168 0.000 1.008 20 Q CA 2.620 58.349 55.803 -0.123 0.000 0.879 20 Q CB -0.831 27.824 28.738 -0.139 0.000 0.946 20 Q HN 0.994 nan 8.270 nan 0.000 0.413 21 T N -1.433 112.989 114.554 -0.219 0.000 3.072 21 T HA -0.045 4.312 4.350 0.011 0.000 0.266 21 T C 1.604 176.225 174.700 -0.132 0.000 1.127 21 T CA 1.005 62.925 62.100 -0.300 0.000 1.107 21 T CB -0.071 68.441 68.868 -0.594 0.000 0.910 21 T HN 0.317 nan 8.240 nan 0.000 0.513 22 M N 0.218 119.804 119.600 -0.023 0.000 2.216 22 M HA 0.178 4.665 4.480 0.011 0.000 0.264 22 M C 2.760 179.074 176.300 0.023 0.000 1.080 22 M CA 1.453 56.859 55.300 0.177 0.000 1.153 22 M CB -0.686 31.932 32.600 0.029 0.000 1.356 22 M HN 0.474 nan 8.290 nan 0.000 0.432 23 G N 0.252 108.770 108.800 -0.471 0.000 2.418 23 G HA2 -0.171 3.796 3.960 0.011 0.000 0.217 23 G HA3 -0.171 3.796 3.960 0.011 0.000 0.217 23 G C 1.559 176.322 174.900 -0.229 0.000 1.158 23 G CA 1.009 45.517 45.100 -0.986 0.000 0.771 23 G HN 0.530 nan 8.290 nan 0.000 0.545 24 A N 0.840 123.580 122.820 -0.133 0.000 2.076 24 A HA 0.290 4.616 4.320 0.011 0.000 0.220 24 A C 2.655 180.253 177.584 0.023 0.000 1.160 24 A CA 2.090 54.084 52.037 -0.070 0.000 0.653 24 A CB -0.445 18.505 19.000 -0.083 0.000 0.801 24 A HN 0.757 nan 8.150 nan 0.000 0.455 25 A N -0.207 122.691 122.820 0.129 0.000 2.021 25 A HA 0.205 4.532 4.320 0.011 0.000 0.216 25 A C 1.849 179.495 177.584 0.103 0.000 1.163 25 A CA 1.276 53.437 52.037 0.208 0.000 0.676 25 A CB -0.346 18.905 19.000 0.419 0.000 0.818 25 A HN 0.925 nan 8.150 nan 0.000 0.453 26 L N -2.450 118.813 121.223 0.066 0.000 2.446 26 L HA 0.398 4.745 4.340 0.011 0.000 0.219 26 L C 2.005 178.968 176.870 0.156 0.000 1.116 26 L CA 1.241 56.046 54.840 -0.057 0.000 0.844 26 L CB -1.792 40.064 42.059 -0.339 0.000 0.970 26 L HN 0.150 nan 8.230 nan 0.000 0.457 27 A N 1.815 124.783 122.820 0.247 0.000 1.845 27 A HA -0.190 4.137 4.320 0.011 0.000 0.215 27 A C 2.283 179.846 177.584 -0.035 0.000 1.195 27 A CA 2.372 54.408 52.037 -0.001 0.000 0.616 27 A CB -1.001 17.666 19.000 -0.554 0.000 0.832 27 A HN 0.636 nan 8.150 nan 0.000 0.443 28 I N -1.018 119.527 120.570 -0.041 0.000 2.208 28 I HA -0.237 3.939 4.170 0.011 0.000 0.245 28 I C 1.930 178.032 176.117 -0.025 0.000 1.097 28 I CA 1.717 62.998 61.300 -0.031 0.000 1.363 28 I CB -0.476 37.514 38.000 -0.017 0.000 1.051 28 I HN 0.272 nan 8.210 nan 0.000 0.413 29 L N 1.004 122.209 121.223 -0.030 0.000 2.357 29 L HA -0.159 4.187 4.340 0.011 0.000 0.220 29 L C 2.235 179.067 176.870 -0.063 0.000 1.123 29 L CA 1.213 56.012 54.840 -0.068 0.000 0.782 29 L CB -1.089 40.883 42.059 -0.145 0.000 0.910 29 L HN 0.640 nan 8.230 nan 0.000 0.442 30 G N -1.344 107.447 108.800 -0.016 0.000 3.126 30 G HA2 0.212 4.178 3.960 0.011 0.000 0.224 30 G HA3 0.212 4.178 3.960 0.011 0.000 0.224 30 G C 0.355 175.251 174.900 -0.006 0.000 1.142 30 G CA -0.333 44.769 45.100 0.004 0.000 0.759 30 G HN -0.037 nan 8.290 nan 0.000 0.550 31 L N 1.384 122.596 121.223 -0.018 0.000 2.375 31 L HA 0.655 5.002 4.340 0.011 0.000 0.271 31 L C 0.828 177.683 176.870 -0.024 0.000 1.107 31 L CA -1.228 53.600 54.840 -0.020 0.000 0.806 31 L CB 1.089 43.136 42.059 -0.021 0.000 1.146 31 L HN 0.076 nan 8.230 nan 0.000 0.447 32 A N 2.809 125.615 122.820 -0.022 0.000 2.351 32 A HA 0.404 4.731 4.320 0.011 0.000 0.257 32 A C 0.679 178.254 177.584 -0.014 0.000 1.087 32 A CA -0.355 51.667 52.037 -0.025 0.000 0.798 32 A CB -0.155 18.830 19.000 -0.026 0.000 1.033 32 A HN 0.746 nan 8.150 nan 0.000 0.488 33 R N -0.619 119.876 120.500 -0.010 0.000 3.225 33 R HA -0.170 4.176 4.340 0.011 0.000 0.245 33 R C 0.163 176.461 176.300 -0.002 0.000 0.928 33 R CA 0.910 57.011 56.100 0.001 0.000 0.632 33 R CB -1.894 28.410 30.300 0.007 0.000 1.038 33 R HN 1.104 nan 8.270 nan 0.000 0.461 34 S N -0.315 115.380 115.700 -0.009 0.000 2.715 34 S HA 0.817 5.293 4.470 0.011 0.000 0.307 34 S C -0.392 174.197 174.600 -0.018 0.000 1.119 34 S CA -1.012 57.179 58.200 -0.014 0.000 0.937 34 S CB 2.517 65.706 63.200 -0.018 0.000 1.150 34 S HN 0.290 nan 8.310 nan 0.000 0.521 35 M N 1.260 120.847 119.600 -0.022 0.000 2.215 35 M HA 0.548 5.034 4.480 0.011 0.000 0.251 35 M C -3.216 173.068 176.300 -0.027 0.000 0.987 35 M CA -1.310 53.972 55.300 -0.029 0.000 1.025 35 M CB 1.942 34.521 32.600 -0.036 0.000 2.064 35 M HN 0.405 nan 8.290 nan 0.000 0.473 36 P HA 0.459 nan 4.420 nan 0.000 0.278 36 P C -1.611 175.681 177.300 -0.013 0.000 1.238 36 P CA -0.461 62.640 63.100 0.002 0.000 0.794 36 P CB 0.977 32.689 31.700 0.020 0.000 0.955 37 L N 3.596 124.851 121.223 0.052 0.000 2.406 37 L HA 0.495 4.842 4.340 0.011 0.000 0.270 37 L C -1.382 175.636 176.870 0.247 0.000 0.982 37 L CA -0.576 54.305 54.840 0.068 0.000 0.843 37 L CB 0.365 42.431 42.059 0.011 0.000 1.225 37 L HN 0.068 nan 8.230 nan 0.000 0.412 38 F N 3.813 123.778 119.950 0.026 0.000 2.456 38 F HA 0.205 4.739 4.527 0.011 0.000 0.358 38 F C 0.886 176.736 175.800 0.083 0.000 1.095 38 F CA -0.154 57.870 58.000 0.040 0.000 1.216 38 F CB 0.228 39.243 39.000 0.027 0.000 1.125 38 F HN 0.516 nan 8.300 nan 0.000 0.549 39 H N 3.004 122.141 119.070 0.113 0.000 2.908 39 H HA 0.521 5.084 4.556 0.011 0.000 0.269 39 H C 0.106 175.452 175.328 0.028 0.000 1.303 39 H CA -0.031 56.044 56.048 0.046 0.000 1.341 39 H CB -0.176 29.591 29.762 0.008 0.000 1.519 39 H HN 0.804 nan 8.280 nan 0.000 0.505 40 G N 2.091 110.851 108.800 -0.067 0.000 2.428 40 G HA2 0.062 4.029 3.960 0.011 0.000 0.304 40 G HA3 0.062 4.029 3.960 0.011 0.000 0.304 40 G C -1.372 173.517 174.900 -0.020 0.000 1.303 40 G CA -0.683 44.354 45.100 -0.105 0.000 0.825 40 G HN 0.449 nan 8.290 nan 0.000 0.484 41 S N -1.098 114.596 115.700 -0.010 0.000 2.624 41 S HA 0.248 4.724 4.470 0.011 0.000 0.263 41 S C 1.884 176.502 174.600 0.030 0.000 1.287 41 S CA 0.623 58.826 58.200 0.006 0.000 0.990 41 S CB 1.116 64.315 63.200 -0.002 0.000 0.950 41 S HN 0.744 nan 8.310 nan 0.000 0.561 42 Q N 1.689 121.491 119.800 0.003 0.000 2.167 42 Q HA 0.002 4.349 4.340 0.011 0.000 0.202 42 Q C 1.854 177.826 176.000 -0.048 0.000 0.970 42 Q CA 1.545 57.340 55.803 -0.012 0.000 0.855 42 Q CB -0.817 27.901 28.738 -0.033 0.000 0.911 42 Q HN 0.784 nan 8.270 nan 0.000 0.438 43 G N 1.055 109.804 108.800 -0.084 0.000 2.442 43 G HA2 -0.270 3.697 3.960 0.011 0.000 0.219 43 G HA3 -0.270 3.697 3.960 0.011 0.000 0.219 43 G C 1.428 176.268 174.900 -0.099 0.000 1.141 43 G CA 0.884 45.850 45.100 -0.224 0.000 0.763 43 G HN 0.493 nan 8.290 nan 0.000 0.554 44 C N 0.997 120.357 119.300 0.099 0.000 2.403 44 C HA -0.099 4.368 4.460 0.011 0.000 0.277 44 C C 3.407 178.622 174.990 0.375 0.000 1.248 44 C CA 2.049 61.229 59.018 0.270 0.000 1.762 44 C CB -0.992 26.896 27.740 0.246 0.000 2.014 44 C HN 0.685 nan 8.230 nan 0.000 0.486 45 T N -1.275 113.403 114.554 0.207 0.000 2.976 45 T HA 0.134 4.491 4.350 0.011 0.000 0.257 45 T C 1.923 176.605 174.700 -0.031 0.000 1.051 45 T CA 1.153 63.229 62.100 -0.040 0.000 1.141 45 T CB -0.420 68.337 68.868 -0.184 0.000 0.881 45 T HN 0.428 nan 8.240 nan 0.000 0.461 46 A N 0.462 123.246 122.820 -0.059 0.000 2.019 46 A HA 0.178 4.504 4.320 0.011 0.000 0.219 46 A C 1.900 179.471 177.584 -0.020 0.000 1.164 46 A CA 0.874 52.853 52.037 -0.097 0.000 0.644 46 A CB -0.963 17.918 19.000 -0.198 0.000 0.805 46 A HN 0.455 nan 8.150 nan 0.000 0.449 47 F N -0.141 119.840 119.950 0.052 0.000 2.118 47 F HA 0.100 4.634 4.527 0.011 0.000 0.293 47 F C 2.788 178.631 175.800 0.070 0.000 1.102 47 F CA 0.233 58.270 58.000 0.062 0.000 1.247 47 F CB -1.096 37.938 39.000 0.057 0.000 1.017 47 F HN 0.242 nan 8.300 nan 0.000 0.475 48 A N -0.251 122.729 122.820 0.266 0.000 1.948 48 A HA -0.262 4.065 4.320 0.011 0.000 0.220 48 A C 2.317 179.982 177.584 0.136 0.000 1.177 48 A CA 2.032 54.142 52.037 0.120 0.000 0.636 48 A CB -0.789 18.310 19.000 0.165 0.000 0.815 48 A HN 0.353 nan 8.150 nan 0.000 0.449 49 K N -0.519 119.968 120.400 0.145 0.000 2.001 49 K HA -0.066 4.261 4.320 0.011 0.000 0.208 49 K C 1.905 178.639 176.600 0.224 0.000 1.048 49 K CA 1.477 57.871 56.287 0.178 0.000 0.932 49 K CB -0.343 32.205 32.500 0.081 0.000 0.715 49 K HN 0.199 nan 8.250 nan 0.000 0.437 50 V N 1.474 121.505 119.914 0.195 0.000 2.282 50 V HA -0.286 3.841 4.120 0.011 0.000 0.249 50 V C 2.079 178.301 176.094 0.212 0.000 1.057 50 V CA 2.194 64.606 62.300 0.187 0.000 1.032 50 V CB -0.591 31.349 31.823 0.194 0.000 0.645 50 V HN 0.364 nan 8.190 nan 0.000 0.447 51 F N 0.118 120.101 119.950 0.055 0.000 2.043 51 F HA -0.283 4.251 4.527 0.011 0.000 0.297 51 F C 2.058 177.912 175.800 0.089 0.000 1.118 51 F CA 2.220 60.212 58.000 -0.012 0.000 1.202 51 F CB -0.432 38.451 39.000 -0.196 0.000 0.965 51 F HN 0.138 nan 8.300 nan 0.000 0.482 52 F N 0.190 120.411 119.950 0.452 0.000 2.084 52 F HA -0.128 4.405 4.527 0.011 0.000 0.296 52 F C 2.679 178.661 175.800 0.304 0.000 1.111 52 F CA 1.496 59.747 58.000 0.418 0.000 1.224 52 F CB -1.658 37.650 39.000 0.513 0.000 0.991 52 F HN 0.030 nan 8.300 nan 0.000 0.471 53 V N 0.457 120.622 119.914 0.417 0.000 2.324 53 V HA -0.296 3.831 4.120 0.011 0.000 0.250 53 V C 2.405 178.604 176.094 0.174 0.000 1.060 53 V CA 2.102 64.559 62.300 0.261 0.000 1.042 53 V CB -0.611 31.311 31.823 0.165 0.000 0.650 53 V HN 0.343 nan 8.190 nan 0.000 0.450 54 R N -1.330 119.249 120.500 0.131 0.000 2.152 54 R HA -0.157 4.190 4.340 0.011 0.000 0.232 54 R C 2.251 178.584 176.300 0.055 0.000 1.117 54 R CA 1.773 57.919 56.100 0.078 0.000 0.981 54 R CB -0.412 29.913 30.300 0.042 0.000 0.870 54 R HN 0.853 nan 8.270 nan 0.000 0.451 55 H N -0.671 118.346 119.070 -0.089 0.000 2.265 55 H HA -0.070 4.492 4.556 0.011 0.000 0.305 55 H C 1.287 176.460 175.328 -0.258 0.000 1.054 55 H CA 2.036 57.932 56.048 -0.253 0.000 1.296 55 H CB -0.182 29.316 29.762 -0.441 0.000 1.395 55 H HN 0.030 nan 8.280 nan 0.000 0.502 56 F N 0.351 120.313 119.950 0.019 0.000 2.604 56 F HA 0.133 4.667 4.527 0.011 0.000 0.298 56 F C 0.846 176.340 175.800 -0.510 0.000 1.131 56 F CA 0.716 58.337 58.000 -0.633 0.000 1.457 56 F CB -0.181 38.558 39.000 -0.436 0.000 1.095 56 F HN 0.080 nan 8.300 nan 0.000 0.574 57 R N 0.764 121.264 120.500 0.000 0.000 3.251 57 R HA -0.208 4.139 4.340 0.011 0.000 0.249 57 R C -0.882 175.440 176.300 0.037 0.000 0.949 57 R CA 0.397 56.524 56.100 0.045 0.000 0.645 57 R CB -1.791 28.560 30.300 0.084 0.000 1.065 57 R HN 0.260 nan 8.270 nan 0.000 0.452 58 E N -0.904 119.328 120.200 0.053 0.000 2.407 58 E HA 0.379 4.736 4.350 0.011 0.000 0.279 58 E C -2.606 174.022 176.600 0.046 0.000 1.012 58 E CA -1.764 54.661 56.400 0.040 0.000 0.800 58 E CB 1.540 31.248 29.700 0.014 0.000 1.276 58 E HN -0.118 nan 8.360 nan 0.000 0.452 59 P HA 0.267 nan 4.420 nan 0.000 0.272 59 P C -0.827 176.482 177.300 0.016 0.000 1.230 59 P CA -0.336 62.754 63.100 -0.017 0.000 0.788 59 P CB 0.634 32.259 31.700 -0.125 0.000 0.949 60 V N 2.334 122.272 119.914 0.040 0.000 2.623 60 V HA 0.327 4.454 4.120 0.011 0.000 0.304 60 V C -2.270 173.837 176.094 0.023 0.000 1.054 60 V CA -1.631 60.697 62.300 0.047 0.000 0.882 60 V CB 1.882 33.789 31.823 0.141 0.000 1.002 60 V HN 0.597 nan 8.190 nan 0.000 0.424 61 P HA 0.538 nan 4.420 nan 0.000 0.281 61 P C -1.311 175.967 177.300 -0.036 0.000 1.252 61 P CA -0.267 62.819 63.100 -0.023 0.000 0.778 61 P CB 1.887 33.573 31.700 -0.023 0.000 0.895 62 L N 2.617 123.802 121.223 -0.063 0.000 2.705 62 L HA 0.337 4.684 4.340 0.011 0.000 0.260 62 L C -1.023 175.768 176.870 -0.131 0.000 0.921 62 L CA -0.245 54.518 54.840 -0.130 0.000 0.948 62 L CB 1.865 43.827 42.059 -0.162 0.000 1.427 62 L HN 0.360 nan 8.230 nan 0.000 0.432 63 Q N 1.278 120.997 119.800 -0.134 0.000 2.633 63 Q HA 0.800 5.146 4.340 0.011 0.000 0.292 63 Q C -1.115 174.847 176.000 -0.063 0.000 1.089 63 Q CA -0.646 55.105 55.803 -0.087 0.000 0.811 63 Q CB 2.439 31.140 28.738 -0.062 0.000 1.472 63 Q HN 0.665 nan 8.270 nan 0.000 0.464 64 T N -0.051 114.490 114.554 -0.022 0.000 2.879 64 T HA 0.238 4.595 4.350 0.011 0.000 0.290 64 T C 0.860 175.586 174.700 0.043 0.000 0.993 64 T CA -0.436 61.681 62.100 0.029 0.000 0.975 64 T CB 1.383 70.259 68.868 0.014 0.000 0.981 64 T HN 0.413 nan 8.240 nan 0.000 0.439 65 T N 2.284 116.897 114.554 0.099 0.000 2.778 65 T HA -0.066 4.291 4.350 0.011 0.000 0.269 65 T C 1.620 176.365 174.700 0.075 0.000 1.050 65 T CA 1.603 63.778 62.100 0.124 0.000 1.137 65 T CB -0.481 68.580 68.868 0.321 0.000 0.860 65 T HN 1.179 nan 8.240 nan 0.000 0.468 66 A N 0.367 123.217 122.820 0.050 0.000 2.925 66 A HA -0.185 4.142 4.320 0.011 0.000 0.265 66 A C 0.591 178.184 177.584 0.016 0.000 1.419 66 A CA 0.492 52.542 52.037 0.022 0.000 0.807 66 A CB -2.616 16.390 19.000 0.010 0.000 1.043 66 A HN 0.561 nan 8.150 nan 0.000 0.600 67 M N 0.483 120.089 119.600 0.010 0.000 2.226 67 M HA -0.017 4.469 4.480 0.011 0.000 0.377 67 M C 0.694 176.991 176.300 -0.006 0.000 1.309 67 M CA 1.012 56.308 55.300 -0.008 0.000 0.874 67 M CB -0.071 32.491 32.600 -0.063 0.000 1.902 67 M HN 0.560 nan 8.290 nan 0.000 0.485 68 D N 1.731 122.131 120.400 0.000 0.000 2.529 68 D HA 0.134 4.781 4.640 0.011 0.000 0.273 68 D C 0.755 177.053 176.300 -0.002 0.000 1.197 68 D CA -0.189 53.811 54.000 -0.000 0.000 1.070 68 D CB 0.790 41.592 40.800 0.004 0.000 1.134 68 D HN 0.528 nan 8.370 nan 0.000 0.590 69 Q N -0.627 119.172 119.800 -0.001 0.000 2.291 69 Q HA -0.060 4.286 4.340 0.011 0.000 0.206 69 Q C 1.523 177.523 176.000 0.001 0.000 0.976 69 Q CA 0.867 56.670 55.803 -0.000 0.000 0.875 69 Q CB -0.482 28.256 28.738 0.000 0.000 0.927 69 Q HN 0.309 nan 8.270 nan 0.000 0.450 70 V N -1.372 118.544 119.914 0.004 0.000 3.563 70 V HA 0.125 4.252 4.120 0.011 0.000 0.299 70 V C 1.377 177.476 176.094 0.009 0.000 1.290 70 V CA 0.511 62.814 62.300 0.007 0.000 1.201 70 V CB -0.718 31.110 31.823 0.009 0.000 1.045 70 V HN 0.338 nan 8.190 nan 0.000 0.425 71 S N 0.597 116.300 115.700 0.004 0.000 2.660 71 S HA -0.051 4.426 4.470 0.011 0.000 0.228 71 S C 1.736 176.338 174.600 0.004 0.000 0.966 71 S CA 0.702 58.903 58.200 0.002 0.000 0.940 71 S CB -0.515 62.675 63.200 -0.017 0.000 0.773 71 S HN 0.951 nan 8.310 nan 0.000 0.535 72 S N 0.470 116.173 115.700 0.005 0.000 2.456 72 S HA 0.149 4.626 4.470 0.011 0.000 0.224 72 S C 1.285 175.892 174.600 0.010 0.000 1.035 72 S CA 0.348 58.552 58.200 0.006 0.000 0.940 72 S CB -0.554 62.648 63.200 0.004 0.000 0.799 72 S HN 0.341 nan 8.310 nan 0.000 0.508 73 V N 1.556 121.477 119.914 0.012 0.000 2.865 73 V HA 0.247 4.374 4.120 0.011 0.000 0.163 73 V C 1.353 177.459 176.094 0.019 0.000 1.150 73 V CA -0.165 62.144 62.300 0.014 0.000 1.413 73 V CB -0.511 31.320 31.823 0.012 0.000 1.014 73 V HN 0.387 nan 8.190 nan 0.000 0.453 74 M N 2.062 121.675 119.600 0.021 0.000 2.685 74 M HA 0.059 4.546 4.480 0.011 0.000 0.344 74 M C 1.529 177.853 176.300 0.039 0.000 1.754 74 M CA 0.548 55.865 55.300 0.027 0.000 1.263 74 M CB -0.781 31.835 32.600 0.026 0.000 2.042 74 M HN 0.743 nan 8.290 nan 0.000 0.459 75 G N 4.421 113.248 108.800 0.044 0.000 2.942 75 G HA2 -0.280 3.687 3.960 0.011 0.000 0.244 75 G HA3 -0.280 3.687 3.960 0.011 0.000 0.244 75 G C 0.813 175.773 174.900 0.099 0.000 1.096 75 G CA 1.876 47.016 45.100 0.065 0.000 0.731 75 G HN 1.203 nan 8.290 nan 0.000 0.653 76 A N -2.699 120.186 122.820 0.109 0.000 2.454 76 A HA 0.095 4.422 4.320 0.011 0.000 0.219 76 A C 1.081 178.725 177.584 0.100 0.000 2.875 76 A CA 1.200 53.331 52.037 0.156 0.000 1.571 76 A CB -1.194 18.020 19.000 0.357 0.000 0.160 76 A HN 0.262 nan 8.150 nan 0.000 0.550 77 D N 0.953 121.385 120.400 0.052 0.000 2.984 77 D HA -0.297 4.349 4.640 0.011 0.000 0.266 77 D C 1.708 178.015 176.300 0.013 0.000 1.083 77 D CA 2.088 56.097 54.000 0.014 0.000 0.985 77 D CB -0.052 40.760 40.800 0.019 0.000 1.137 77 D HN 0.630 nan 8.370 nan 0.000 0.495 78 E N 0.606 120.821 120.200 0.025 0.000 2.070 78 E HA -0.218 4.139 4.350 0.011 0.000 0.197 78 E C 1.838 178.447 176.600 0.015 0.000 1.004 78 E CA 1.718 58.132 56.400 0.022 0.000 0.805 78 E CB -0.415 29.300 29.700 0.024 0.000 0.744 78 E HN 0.466 nan 8.360 nan 0.000 0.451 79 N N -0.133 118.586 118.700 0.032 0.000 2.058 79 N HA -0.152 4.594 4.740 0.011 0.000 0.191 79 N C 2.098 177.608 175.510 -0.000 0.000 1.037 79 N CA 1.894 54.966 53.050 0.037 0.000 0.848 79 N CB -0.229 38.312 38.487 0.091 0.000 1.021 79 N HN -0.019 nan 8.380 nan 0.000 0.422 80 V N 0.656 120.547 119.914 -0.038 0.000 2.287 80 V HA -0.197 3.930 4.120 0.011 0.000 0.248 80 V C 2.268 178.262 176.094 -0.167 0.000 1.053 80 V CA 1.356 63.560 62.300 -0.160 0.000 1.027 80 V CB -0.681 30.952 31.823 -0.316 0.000 0.646 80 V HN 0.164 nan 8.190 nan 0.000 0.447 81 V N -0.041 119.810 119.914 -0.106 0.000 2.261 81 V HA -0.308 3.818 4.120 0.011 0.000 0.246 81 V C 2.506 178.524 176.094 -0.126 0.000 1.047 81 V CA 2.456 64.704 62.300 -0.087 0.000 1.015 81 V CB -0.559 31.292 31.823 0.046 0.000 0.642 81 V HN 0.662 nan 8.190 nan 0.000 0.446 82 E N -0.285 119.876 120.200 -0.065 0.000 2.265 82 E HA -0.178 4.179 4.350 0.011 0.000 0.196 82 E C 2.128 178.662 176.600 -0.110 0.000 0.996 82 E CA 1.042 57.407 56.400 -0.058 0.000 0.832 82 E CB -0.142 29.544 29.700 -0.022 0.000 0.756 82 E HN 0.602 nan 8.360 nan 0.000 0.491 83 A N 0.639 123.376 122.820 -0.138 0.000 1.872 83 A HA -0.106 4.221 4.320 0.011 0.000 0.214 83 A C 2.100 179.534 177.584 -0.249 0.000 1.187 83 A CA 0.862 52.810 52.037 -0.148 0.000 0.614 83 A CB -0.494 18.441 19.000 -0.109 0.000 0.826 83 A HN 0.278 nan 8.150 nan 0.000 0.442 84 L N -1.093 119.871 121.223 -0.431 0.000 2.056 84 L HA -0.160 4.187 4.340 0.011 0.000 0.207 84 L C 2.591 179.064 176.870 -0.661 0.000 1.078 84 L CA 1.720 56.125 54.840 -0.724 0.000 0.749 84 L CB -0.360 40.865 42.059 -1.390 0.000 0.901 84 L HN 0.262 nan 8.230 nan 0.000 0.433 85 K N -0.445 119.663 120.400 -0.487 0.000 2.057 85 K HA -0.120 4.206 4.320 0.011 0.000 0.207 85 K C 2.056 178.599 176.600 -0.096 0.000 1.049 85 K CA 1.668 57.892 56.287 -0.104 0.000 0.931 85 K CB -0.208 32.336 32.500 0.074 0.000 0.714 85 K HN 0.215 nan 8.250 nan 0.000 0.440 86 T N 0.917 115.403 114.554 -0.114 0.000 2.652 86 T HA -0.140 4.217 4.350 0.011 0.000 0.267 86 T C 1.825 176.473 174.700 -0.087 0.000 1.039 86 T CA 1.621 63.673 62.100 -0.081 0.000 1.153 86 T CB -0.270 68.553 68.868 -0.075 0.000 0.863 86 T HN 0.104 nan 8.240 nan 0.000 0.428 87 I N 0.700 121.202 120.570 -0.113 0.000 2.142 87 I HA -0.198 3.978 4.170 0.011 0.000 0.240 87 I C 2.821 178.879 176.117 -0.098 0.000 1.078 87 I CA 0.883 62.123 61.300 -0.099 0.000 1.343 87 I CB -0.521 37.412 38.000 -0.113 0.000 1.046 87 I HN 0.325 nan 8.210 nan 0.000 0.405 88 C N 0.814 120.040 119.300 -0.123 0.000 2.385 88 C HA -0.194 4.273 4.460 0.011 0.000 0.275 88 C C 2.702 177.608 174.990 -0.140 0.000 1.207 88 C CA 1.093 60.039 59.018 -0.121 0.000 1.760 88 C CB -1.040 26.645 27.740 -0.090 0.000 2.051 88 C HN 0.509 nan 8.230 nan 0.000 0.467 89 E N -0.155 119.978 120.200 -0.113 0.000 2.299 89 E HA -0.062 4.294 4.350 0.011 0.000 0.193 89 E C 2.116 178.680 176.600 -0.060 0.000 0.998 89 E CA 0.589 56.930 56.400 -0.098 0.000 0.851 89 E CB -0.340 29.323 29.700 -0.062 0.000 0.795 89 E HN 0.515 nan 8.360 nan 0.000 0.492 90 R N 1.047 121.515 120.500 -0.054 0.000 2.075 90 R HA 0.022 4.369 4.340 0.011 0.000 0.220 90 R C 1.414 177.699 176.300 -0.025 0.000 1.118 90 R CA 1.452 57.532 56.100 -0.034 0.000 0.986 90 R CB 0.113 30.392 30.300 -0.034 0.000 0.884 90 R HN -0.002 nan 8.270 nan 0.000 0.439 91 Q N -0.872 118.909 119.800 -0.032 0.000 2.245 91 Q HA 0.276 4.622 4.340 0.011 0.000 0.236 91 Q C -0.598 175.393 176.000 -0.015 0.000 0.842 91 Q CA 0.244 56.037 55.803 -0.016 0.000 0.945 91 Q CB 0.665 29.395 28.738 -0.013 0.000 1.122 91 Q HN 0.259 nan 8.270 nan 0.000 0.506 92 N N 1.022 119.698 118.700 -0.039 0.000 2.699 92 N HA -0.096 4.651 4.740 0.011 0.000 0.257 92 N C -2.654 172.850 175.510 -0.009 0.000 1.077 92 N CA 0.234 53.261 53.050 -0.039 0.000 0.702 92 N CB -0.181 38.300 38.487 -0.011 0.000 0.886 92 N HN 0.145 nan 8.380 nan 0.000 0.549 93 P HA 0.032 nan 4.420 nan 0.000 0.269 93 P C 0.430 177.737 177.300 0.012 0.000 1.217 93 P CA -0.146 62.951 63.100 -0.005 0.000 0.783 93 P CB 0.713 32.402 31.700 -0.019 0.000 0.898 94 S N -0.399 115.309 115.700 0.014 0.000 2.461 94 S HA 0.099 4.575 4.470 0.011 0.000 0.228 94 S C 0.710 175.319 174.600 0.015 0.000 1.005 94 S CA 0.336 58.548 58.200 0.020 0.000 0.942 94 S CB -0.067 63.142 63.200 0.014 0.000 0.776 94 S HN 0.358 nan 8.310 nan 0.000 0.514 95 V N 0.768 120.685 119.914 0.004 0.000 3.147 95 V HA 0.478 4.605 4.120 0.011 0.000 0.299 95 V C -1.170 174.917 176.094 -0.011 0.000 1.302 95 V CA -0.856 61.444 62.300 0.000 0.000 1.015 95 V CB 2.143 33.963 31.823 -0.005 0.000 1.086 95 V HN 0.078 nan 8.190 nan 0.000 0.437 96 I N 1.332 121.894 120.570 -0.014 0.000 2.689 96 I HA 0.728 4.904 4.170 0.011 0.000 0.299 96 I C 0.382 176.488 176.117 -0.020 0.000 1.059 96 I CA -0.632 60.652 61.300 -0.027 0.000 1.055 96 I CB 2.426 40.394 38.000 -0.054 0.000 1.243 96 I HN 0.794 nan 8.210 nan 0.000 0.425 97 G N 4.920 113.712 108.800 -0.013 0.000 2.370 97 G HA2 0.589 4.555 3.960 0.011 0.000 0.317 97 G HA3 0.589 4.555 3.960 0.011 0.000 0.317 97 G C -1.435 173.475 174.900 0.017 0.000 1.162 97 G CA -0.323 44.780 45.100 0.004 0.000 0.922 97 G HN 0.370 nan 8.290 nan 0.000 0.454 98 L N 3.429 124.658 121.223 0.010 0.000 2.295 98 L HA 0.649 4.995 4.340 0.011 0.000 0.281 98 L C -0.857 176.032 176.870 0.031 0.000 1.018 98 L CA -0.534 54.313 54.840 0.011 0.000 0.841 98 L CB 1.007 43.051 42.059 -0.025 0.000 1.218 98 L HN 0.373 nan 8.230 nan 0.000 0.424 99 L N 3.783 125.052 121.223 0.077 0.000 2.362 99 L HA 0.535 4.882 4.340 0.011 0.000 0.275 99 L C 0.334 177.210 176.870 0.011 0.000 0.998 99 L CA -0.428 54.433 54.840 0.035 0.000 0.820 99 L CB 1.972 44.069 42.059 0.063 0.000 1.270 99 L HN 0.422 nan 8.230 nan 0.000 0.415 100 T N 1.337 115.870 114.554 -0.036 0.000 2.856 100 T HA 0.437 4.793 4.350 0.011 0.000 0.292 100 T C 0.324 174.915 174.700 -0.182 0.000 0.980 100 T CA -0.304 61.779 62.100 -0.029 0.000 1.091 100 T CB 0.564 69.427 68.868 -0.007 0.000 0.936 100 T HN 0.800 nan 8.240 nan 0.000 0.503 101 T N 1.700 116.140 114.554 -0.190 0.000 2.880 101 T HA 0.515 4.871 4.350 0.011 0.000 0.279 101 T C 1.765 176.326 174.700 -0.232 0.000 0.990 101 T CA -0.152 61.788 62.100 -0.266 0.000 0.938 101 T CB 0.601 69.339 68.868 -0.216 0.000 1.206 101 T HN 0.531 nan 8.240 nan 0.000 0.573 102 G N -0.532 108.145 108.800 -0.205 0.000 2.422 102 G HA2 -0.071 3.896 3.960 0.011 0.000 0.218 102 G HA3 -0.071 3.896 3.960 0.011 0.000 0.218 102 G C 1.393 176.430 174.900 0.228 0.000 1.146 102 G CA 0.507 45.589 45.100 -0.030 0.000 0.769 102 G HN 0.660 nan 8.290 nan 0.000 0.547 103 L N 1.198 122.459 121.223 0.063 0.000 1.976 103 L HA -0.141 4.205 4.340 0.011 0.000 0.209 103 L C 3.289 180.157 176.870 -0.003 0.000 1.071 103 L CA 2.314 57.172 54.840 0.029 0.000 0.746 103 L CB -0.459 41.580 42.059 -0.033 0.000 0.890 103 L HN 0.467 nan 8.230 nan 0.000 0.432 104 S N -1.323 114.318 115.700 -0.098 0.000 2.402 104 S HA -0.235 4.242 4.470 0.011 0.000 0.229 104 S C 1.738 176.351 174.600 0.022 0.000 1.021 104 S CA 1.194 59.314 58.200 -0.133 0.000 0.974 104 S CB -0.290 62.635 63.200 -0.458 0.000 0.800 104 S HN 0.454 nan 8.310 nan 0.000 0.484 105 E N 1.320 121.549 120.200 0.049 0.000 2.333 105 E HA -0.031 4.326 4.350 0.011 0.000 0.198 105 E C 1.700 178.418 176.600 0.196 0.000 1.007 105 E CA 1.198 57.667 56.400 0.114 0.000 0.845 105 E CB -0.880 28.855 29.700 0.057 0.000 0.766 105 E HN 0.578 nan 8.360 nan 0.000 0.507 106 T N 0.168 114.833 114.554 0.185 0.000 2.977 106 T HA -0.134 4.222 4.350 0.011 0.000 0.271 106 T C 1.197 175.936 174.700 0.066 0.000 1.105 106 T CA 1.306 63.476 62.100 0.116 0.000 1.116 106 T CB -0.062 68.841 68.868 0.059 0.000 0.878 106 T HN 0.206 nan 8.240 nan 0.000 0.509 107 Q N -0.762 119.080 119.800 0.070 0.000 2.304 107 Q HA 0.373 4.719 4.340 0.011 0.000 0.204 107 Q C 2.058 178.100 176.000 0.070 0.000 0.936 107 Q CA 0.966 56.804 55.803 0.058 0.000 0.878 107 Q CB 0.201 28.972 28.738 0.056 0.000 0.983 107 Q HN 0.489 nan 8.270 nan 0.000 0.516 108 G N -0.208 108.645 108.800 0.089 0.000 2.796 108 G HA2 -0.267 3.700 3.960 0.011 0.000 0.198 108 G HA3 -0.267 3.700 3.960 0.011 0.000 0.198 108 G C 0.698 175.664 174.900 0.109 0.000 1.062 108 G CA -0.093 45.063 45.100 0.094 0.000 0.752 108 G HN 0.869 nan 8.290 nan 0.000 0.487 109 C N 0.991 120.356 119.300 0.108 0.000 4.497 109 C HA -0.050 4.417 4.460 0.011 0.000 0.292 109 C C 0.906 175.960 174.990 0.106 0.000 1.366 109 C CA 0.436 59.535 59.018 0.136 0.000 1.987 109 C CB -2.599 25.256 27.740 0.192 0.000 1.241 109 C HN 2.652 nan 8.230 nan 0.000 0.788 110 D N -1.494 118.953 120.400 0.079 0.000 2.730 110 D HA -0.290 4.356 4.640 0.011 0.000 0.227 110 D C 0.492 176.733 176.300 -0.098 0.000 1.196 110 D CA 1.132 55.115 54.000 -0.029 0.000 0.620 110 D CB -0.990 39.771 40.800 -0.064 0.000 1.012 110 D HN 0.866 nan 8.370 nan 0.000 0.411 111 L N 1.306 122.570 121.223 0.067 0.000 1.924 111 L HA -0.224 4.122 4.340 0.011 0.000 0.222 111 L C 2.754 179.631 176.870 0.012 0.000 1.081 111 L CA 2.836 57.707 54.840 0.052 0.000 0.780 111 L CB -1.399 40.734 42.059 0.124 0.000 0.891 111 L HN 0.605 nan 8.230 nan 0.000 0.434 112 H N -3.116 115.965 119.070 0.018 0.000 2.368 112 H HA -0.218 4.345 4.556 0.011 0.000 0.292 112 H C 1.829 177.201 175.328 0.074 0.000 1.117 112 H CA 2.007 58.075 56.048 0.032 0.000 1.231 112 H CB -1.389 28.383 29.762 0.017 0.000 1.359 112 H HN 0.374 nan 8.280 nan 0.000 0.490 113 T N 0.459 114.609 114.554 -0.673 0.000 2.668 113 T HA -0.065 4.292 4.350 0.011 0.000 0.262 113 T C 2.476 177.125 174.700 -0.085 0.000 1.045 113 T CA 1.529 63.420 62.100 -0.347 0.000 1.152 113 T CB -0.718 67.904 68.868 -0.411 0.000 0.864 113 T HN 0.644 nan 8.240 nan 0.000 0.419 114 A N 0.913 123.669 122.820 -0.106 0.000 2.032 114 A HA -0.041 4.286 4.320 0.011 0.000 0.221 114 A C 2.215 179.816 177.584 0.027 0.000 1.165 114 A CA 1.195 53.203 52.037 -0.049 0.000 0.645 114 A CB -0.781 18.149 19.000 -0.117 0.000 0.807 114 A HN 0.508 nan 8.150 nan 0.000 0.453 115 L N -2.182 119.070 121.223 0.049 0.000 2.375 115 L HA -0.020 4.326 4.340 0.011 0.000 0.215 115 L C 2.238 179.255 176.870 0.244 0.000 1.108 115 L CA 1.261 56.183 54.840 0.136 0.000 0.830 115 L CB -0.214 41.906 42.059 0.102 0.000 0.959 115 L HN 0.633 nan 8.230 nan 0.000 0.457 116 H N -0.371 118.751 119.070 0.087 0.000 2.563 116 H HA 0.031 4.593 4.556 0.011 0.000 0.264 116 H C 1.878 177.289 175.328 0.139 0.000 0.957 116 H CA 0.663 56.774 56.048 0.105 0.000 1.173 116 H CB 0.445 30.235 29.762 0.046 0.000 1.420 116 H HN 0.277 nan 8.280 nan 0.000 0.551 117 E N -0.810 119.452 120.200 0.104 0.000 2.230 117 E HA -0.094 4.263 4.350 0.011 0.000 0.192 117 E C 0.323 177.100 176.600 0.296 0.000 0.987 117 E CA 0.320 56.770 56.400 0.084 0.000 0.841 117 E CB 0.145 29.876 29.700 0.052 0.000 0.783 117 E HN 0.405 nan 8.360 nan 0.000 0.481 118 F N 0.739 120.770 119.950 0.136 0.000 2.730 118 F HA 0.210 4.743 4.527 0.011 0.000 0.295 118 F C 0.626 176.434 175.800 0.013 0.000 1.143 118 F CA -0.181 57.722 58.000 -0.163 0.000 1.367 118 F CB 0.312 39.107 39.000 -0.341 0.000 0.970 118 F HN -0.297 nan 8.300 nan 0.000 0.514 119 R N -0.414 120.457 120.500 0.619 0.000 2.662 119 R HA 0.320 4.667 4.340 0.011 0.000 0.396 119 R C 0.594 176.809 176.300 -0.141 0.000 1.096 119 R CA 0.219 56.758 56.100 0.731 0.000 1.081 119 R CB -0.262 30.298 30.300 0.433 0.000 1.382 119 R HN 0.176 nan 8.270 nan 0.000 0.580 120 T N -1.463 112.521 114.554 -0.950 0.000 3.393 120 T HA 0.073 4.430 4.350 0.011 0.000 0.231 120 T C 1.067 174.841 174.700 -1.544 0.000 0.983 120 T CA -0.136 61.330 62.100 -1.056 0.000 1.272 120 T CB 0.038 68.594 68.868 -0.520 0.000 1.214 120 T HN -0.048 nan 8.240 nan 0.000 0.368 121 Q N 1.077 120.287 119.800 -0.983 0.000 1.706 121 Q HA -0.155 4.191 4.340 0.011 0.000 0.379 121 Q C -0.033 175.931 176.000 -0.060 0.000 1.032 121 Q CA 2.081 57.745 55.803 -0.232 0.000 0.883 121 Q CB -0.633 28.236 28.738 0.218 0.000 0.968 121 Q HN 0.586 nan 8.270 nan 0.000 0.403 122 Y N -1.640 118.549 120.300 -0.186 0.000 3.689 122 Y HA -0.245 4.312 4.550 0.011 0.000 0.221 122 Y C 0.756 176.589 175.900 -0.112 0.000 1.247 122 Y CA 0.588 58.537 58.100 -0.252 0.000 1.671 122 Y CB -2.943 35.280 38.460 -0.395 0.000 1.521 122 Y HN 0.347 nan 8.280 nan 0.000 0.632 123 E N 0.313 120.582 120.200 0.115 0.000 2.169 123 E HA -0.224 4.133 4.350 0.011 0.000 0.202 123 E C 1.205 177.874 176.600 0.116 0.000 1.016 123 E CA 1.433 57.888 56.400 0.093 0.000 0.817 123 E CB -0.003 29.741 29.700 0.074 0.000 0.736 123 E HN 0.490 nan 8.360 nan 0.000 0.462 124 E N 0.522 120.766 120.200 0.073 0.000 2.652 124 E HA -0.168 4.188 4.350 0.011 0.000 0.255 124 E C 0.217 176.883 176.600 0.111 0.000 0.952 124 E CA 0.009 56.417 56.400 0.013 0.000 0.947 124 E CB 0.243 29.945 29.700 0.004 0.000 0.912 124 E HN 0.174 nan 8.360 nan 0.000 0.489 125 Y N 4.094 124.418 120.300 0.039 0.000 2.024 125 Y HA -0.367 4.189 4.550 0.011 0.000 0.257 125 Y C 1.723 177.639 175.900 0.026 0.000 1.233 125 Y CA 2.073 60.191 58.100 0.031 0.000 1.087 125 Y CB -1.302 37.178 38.460 0.034 0.000 0.905 125 Y HN 0.779 nan 8.280 nan 0.000 0.503 126 K N -1.327 119.180 120.400 0.178 0.000 2.646 126 K HA -0.256 4.071 4.320 0.011 0.000 0.854 126 K C -0.018 176.680 176.600 0.164 0.000 2.141 126 K CA 0.989 57.350 56.287 0.123 0.000 1.426 126 K CB -1.321 31.242 32.500 0.104 0.000 2.695 126 K HN 0.346 nan 8.250 nan 0.000 0.191 127 D N -2.623 117.848 120.400 0.118 0.000 2.792 127 D HA -0.152 4.494 4.640 0.011 0.000 0.192 127 D C -0.633 175.733 176.300 0.110 0.000 1.007 127 D CA 1.430 55.493 54.000 0.106 0.000 1.020 127 D CB -0.786 40.080 40.800 0.110 0.000 1.089 127 D HN 0.330 nan 8.370 nan 0.000 0.438 128 V N 2.762 122.748 119.914 0.119 0.000 2.356 128 V HA 0.238 4.364 4.120 0.011 0.000 0.258 128 V C -1.701 174.439 176.094 0.077 0.000 1.065 128 V CA -0.914 61.441 62.300 0.090 0.000 0.935 128 V CB 1.082 32.950 31.823 0.074 0.000 1.061 128 V HN -0.023 nan 8.190 nan 0.000 0.484 129 P HA 0.267 nan 4.420 nan 0.000 0.270 129 P C -0.515 176.810 177.300 0.042 0.000 1.227 129 P CA -0.008 63.120 63.100 0.047 0.000 0.788 129 P CB 0.814 32.532 31.700 0.030 0.000 0.926 130 I N 0.365 120.960 120.570 0.041 0.000 2.512 130 I HA 0.172 4.348 4.170 0.011 0.000 0.287 130 I C -0.800 175.325 176.117 0.015 0.000 1.069 130 I CA -1.034 60.282 61.300 0.025 0.000 1.056 130 I CB 2.132 40.157 38.000 0.041 0.000 1.229 130 I HN -0.056 nan 8.210 nan 0.000 0.429 131 V N 8.107 128.021 119.914 -0.001 0.000 2.406 131 V HA 0.359 4.486 4.120 0.011 0.000 0.272 131 V C -2.298 173.792 176.094 -0.007 0.000 1.043 131 V CA -1.518 60.778 62.300 -0.008 0.000 0.915 131 V CB 0.873 32.683 31.823 -0.022 0.000 0.988 131 V HN 0.510 nan 8.190 nan 0.000 0.466 132 P HA 0.543 nan 4.420 nan 0.000 0.304 132 P C -1.075 176.218 177.300 -0.011 0.000 1.360 132 P CA -0.556 62.544 63.100 0.001 0.000 0.869 132 P CB 1.816 33.528 31.700 0.020 0.000 0.988 133 V N 3.741 123.645 119.914 -0.016 0.000 2.735 133 V HA 0.396 4.523 4.120 0.011 0.000 0.310 133 V C -0.128 175.942 176.094 -0.040 0.000 1.061 133 V CA -0.641 61.637 62.300 -0.036 0.000 0.913 133 V CB 2.288 34.079 31.823 -0.052 0.000 1.005 133 V HN 0.430 nan 8.190 nan 0.000 0.428 134 N N 3.012 121.682 118.700 -0.050 0.000 2.485 134 N HA 0.436 5.183 4.740 0.011 0.000 0.243 134 N C -0.201 175.245 175.510 -0.107 0.000 0.987 134 N CA -0.037 52.976 53.050 -0.063 0.000 0.940 134 N CB 1.522 39.984 38.487 -0.041 0.000 1.122 134 N HN 0.917 nan 8.380 nan 0.000 0.509 135 T N -0.757 113.705 114.554 -0.153 0.000 3.583 135 T HA 0.315 4.672 4.350 0.011 0.000 0.266 135 T C -2.982 171.534 174.700 -0.308 0.000 1.296 135 T CA -1.641 60.336 62.100 -0.205 0.000 1.668 135 T CB 1.027 69.782 68.868 -0.188 0.000 0.832 135 T HN 0.044 nan 8.240 nan 0.000 0.649 136 P HA 0.144 nan 4.420 nan 0.000 0.262 136 P C 0.836 177.756 177.300 -0.633 0.000 1.199 136 P CA 0.011 62.673 63.100 -0.730 0.000 0.763 136 P CB 0.606 31.559 31.700 -1.244 0.000 0.790 137 D N 3.468 123.579 120.400 -0.481 0.000 2.244 137 D HA -0.237 4.410 4.640 0.011 0.000 0.197 137 D C 1.369 177.564 176.300 -0.175 0.000 1.006 137 D CA 1.716 55.561 54.000 -0.257 0.000 0.888 137 D CB -0.591 40.132 40.800 -0.129 0.000 0.912 137 D HN 0.558 nan 8.370 nan 0.000 0.452 138 F N 0.692 120.611 119.950 -0.051 0.000 2.802 138 F HA 0.189 4.723 4.527 0.011 0.000 0.300 138 F C 0.797 176.580 175.800 -0.029 0.000 1.168 138 F CA -0.359 57.619 58.000 -0.036 0.000 1.433 138 F CB -0.277 38.705 39.000 -0.030 0.000 1.115 138 F HN -0.212 nan 8.300 nan 0.000 0.582 139 S N -0.998 114.671 115.700 -0.052 0.000 2.632 139 S HA 0.802 5.279 4.470 0.011 0.000 0.289 139 S C 0.278 174.857 174.600 -0.035 0.000 1.115 139 S CA -0.618 57.584 58.200 0.003 0.000 0.889 139 S CB 1.222 64.437 63.200 0.026 0.000 1.116 139 S HN 0.807 nan 8.310 nan 0.000 0.486 140 G N 0.078 108.875 108.800 -0.006 0.000 2.578 140 G HA2 -0.152 3.815 3.960 0.011 0.000 0.284 140 G HA3 -0.152 3.815 3.960 0.011 0.000 0.284 140 G C 0.259 175.160 174.900 0.001 0.000 1.283 140 G CA 0.549 45.646 45.100 -0.004 0.000 0.944 140 G HN 2.326 nan 8.290 nan 0.000 0.558 141 C N -4.396 114.912 119.300 0.012 0.000 3.293 141 C HA 0.712 5.179 4.460 0.011 0.000 0.362 141 C C 1.257 176.293 174.990 0.076 0.000 1.539 141 C CA 0.036 59.084 59.018 0.050 0.000 1.201 141 C CB 0.534 28.320 27.740 0.077 0.000 1.770 141 C HN 1.353 nan 8.230 nan 0.000 0.440 142 F N 1.621 121.549 119.950 -0.036 0.000 2.063 142 F HA -0.160 4.373 4.527 0.011 0.000 0.298 142 F C 2.474 178.289 175.800 0.026 0.000 1.109 142 F CA 2.722 60.702 58.000 -0.034 0.000 1.212 142 F CB -0.098 38.865 39.000 -0.061 0.000 0.973 142 F HN 0.914 nan 8.300 nan 0.000 0.480 143 E N -0.233 120.113 120.200 0.243 0.000 2.072 143 E HA -0.199 4.157 4.350 0.011 0.000 0.191 143 E C 2.262 178.937 176.600 0.125 0.000 0.985 143 E CA 1.529 58.042 56.400 0.189 0.000 0.801 143 E CB -0.262 29.553 29.700 0.192 0.000 0.750 143 E HN 0.525 nan 8.360 nan 0.000 0.452 144 S N -0.063 115.683 115.700 0.076 0.000 2.368 144 S HA -0.051 4.426 4.470 0.011 0.000 0.224 144 S C 2.224 176.822 174.600 -0.003 0.000 1.029 144 S CA 0.931 59.154 58.200 0.038 0.000 0.988 144 S CB -1.015 62.199 63.200 0.022 0.000 0.838 144 S HN 0.407 nan 8.310 nan 0.000 0.462 145 G N 1.391 110.168 108.800 -0.038 0.000 2.553 145 G HA2 -0.269 3.697 3.960 0.011 0.000 0.218 145 G HA3 -0.269 3.697 3.960 0.011 0.000 0.218 145 G C 1.197 176.047 174.900 -0.084 0.000 1.195 145 G CA 1.164 46.208 45.100 -0.093 0.000 0.779 145 G HN 0.525 nan 8.290 nan 0.000 0.577 146 F N 2.446 122.245 119.950 -0.252 0.000 2.046 146 F HA 0.002 4.536 4.527 0.011 0.000 0.297 146 F C 2.891 178.623 175.800 -0.113 0.000 1.123 146 F CA 1.817 59.682 58.000 -0.226 0.000 1.199 146 F CB -0.581 38.250 39.000 -0.282 0.000 0.972 146 F HN 0.242 nan 8.300 nan 0.000 0.474 147 A N 0.195 123.004 122.820 -0.020 0.000 2.042 147 A HA -0.168 4.159 4.320 0.011 0.000 0.222 147 A C 2.276 179.781 177.584 -0.133 0.000 1.167 147 A CA 1.971 53.959 52.037 -0.082 0.000 0.649 147 A CB -1.557 17.471 19.000 0.046 0.000 0.809 147 A HN 0.589 nan 8.150 nan 0.000 0.457 148 A N -0.963 121.784 122.820 -0.121 0.000 2.021 148 A HA 0.431 4.758 4.320 0.011 0.000 0.216 148 A C 2.223 179.724 177.584 -0.138 0.000 1.163 148 A CA 1.297 53.270 52.037 -0.107 0.000 0.676 148 A CB -0.524 18.425 19.000 -0.084 0.000 0.818 148 A HN 1.013 nan 8.150 nan 0.000 0.453 149 A N -0.729 121.973 122.820 -0.197 0.000 2.208 149 A HA 0.312 4.639 4.320 0.011 0.000 0.209 149 A C 1.816 179.260 177.584 -0.234 0.000 1.161 149 A CA 1.015 52.937 52.037 -0.193 0.000 0.782 149 A CB -0.272 18.617 19.000 -0.184 0.000 0.816 149 A HN 0.261 nan 8.150 nan 0.000 0.477 150 V N -0.352 119.385 119.914 -0.296 0.000 2.649 150 V HA -0.117 4.010 4.120 0.011 0.000 0.248 150 V C 2.367 178.375 176.094 -0.143 0.000 1.054 150 V CA 1.722 63.873 62.300 -0.249 0.000 1.073 150 V CB -0.348 31.299 31.823 -0.294 0.000 0.699 150 V HN 0.528 nan 8.190 nan 0.000 0.463 151 K N 0.449 120.776 120.400 -0.121 0.000 2.009 151 K HA -0.191 4.136 4.320 0.011 0.000 0.210 151 K C 2.270 178.828 176.600 -0.071 0.000 1.049 151 K CA 1.674 57.913 56.287 -0.080 0.000 0.929 151 K CB -0.348 32.112 32.500 -0.066 0.000 0.714 151 K HN 0.431 nan 8.250 nan 0.000 0.440 152 A N 1.245 124.019 122.820 -0.078 0.000 1.908 152 A HA -0.168 4.159 4.320 0.011 0.000 0.218 152 A C 2.080 179.629 177.584 -0.059 0.000 1.181 152 A CA 1.435 53.435 52.037 -0.062 0.000 0.627 152 A CB -0.557 18.407 19.000 -0.061 0.000 0.818 152 A HN 0.292 nan 8.150 nan 0.000 0.445 153 I N -0.788 119.735 120.570 -0.078 0.000 2.179 153 I HA -0.217 3.960 4.170 0.011 0.000 0.242 153 I C 2.399 178.485 176.117 -0.050 0.000 1.088 153 I CA 1.129 62.389 61.300 -0.067 0.000 1.357 153 I CB -0.417 37.530 38.000 -0.087 0.000 1.051 153 I HN 0.158 nan 8.210 nan 0.000 0.409 154 V N 0.959 120.840 119.914 -0.055 0.000 2.252 154 V HA -0.337 3.789 4.120 0.011 0.000 0.249 154 V C 2.368 178.443 176.094 -0.032 0.000 1.056 154 V CA 2.258 64.533 62.300 -0.041 0.000 1.022 154 V CB -0.657 31.140 31.823 -0.043 0.000 0.641 154 V HN 0.470 nan 8.190 nan 0.000 0.445 155 E N -0.682 119.497 120.200 -0.034 0.000 2.152 155 E HA -0.143 4.214 4.350 0.011 0.000 0.192 155 E C 2.177 178.766 176.600 -0.020 0.000 0.983 155 E CA 1.525 57.909 56.400 -0.027 0.000 0.818 155 E CB -0.238 29.445 29.700 -0.029 0.000 0.758 155 E HN 0.575 nan 8.360 nan 0.000 0.467 156 T N 0.871 115.413 114.554 -0.020 0.000 2.995 156 T HA -0.016 4.340 4.350 0.011 0.000 0.269 156 T C 0.263 174.960 174.700 -0.006 0.000 1.091 156 T CA 0.610 62.704 62.100 -0.010 0.000 1.128 156 T CB 0.181 69.044 68.868 -0.008 0.000 0.891 156 T HN -0.101 nan 8.240 nan 0.000 0.492 157 L N 1.773 122.989 121.223 -0.011 0.000 2.356 157 L HA 0.448 4.795 4.340 0.011 0.000 0.264 157 L C 0.753 177.618 176.870 -0.008 0.000 1.029 157 L CA -0.669 54.167 54.840 -0.008 0.000 0.897 157 L CB 0.276 42.330 42.059 -0.009 0.000 1.256 157 L HN -0.079 nan 8.230 nan 0.000 0.444 158 V N 3.006 122.917 119.914 -0.005 0.000 2.348 158 V HA -0.240 3.886 4.120 0.011 0.000 0.127 158 V C -0.623 175.466 176.094 -0.008 0.000 0.718 158 V CA 1.390 63.687 62.300 -0.005 0.000 1.447 158 V CB -0.910 30.911 31.823 -0.004 0.000 1.517 158 V HN 0.612 nan 8.190 nan 0.000 0.999 159 P HA -0.192 nan 4.420 nan 0.000 0.220 159 P C 1.233 178.525 177.300 -0.013 0.000 1.144 159 P CA 2.313 65.405 63.100 -0.014 0.000 0.800 159 P CB 0.147 31.837 31.700 -0.017 0.000 0.772 160 E N -0.005 120.188 120.200 -0.011 0.000 2.068 160 E HA -0.044 4.313 4.350 0.011 0.000 0.201 160 E C 2.153 178.747 176.600 -0.010 0.000 0.947 160 E CA 0.193 56.586 56.400 -0.011 0.000 0.909 160 E CB -1.201 28.493 29.700 -0.011 0.000 1.015 160 E HN -0.190 nan 8.360 nan 0.000 0.484 161 R N 1.255 121.750 120.500 -0.008 0.000 2.222 161 R HA -0.132 4.215 4.340 0.011 0.000 0.235 161 R C 0.890 177.185 176.300 -0.008 0.000 1.112 161 R CA 1.523 57.618 56.100 -0.008 0.000 0.897 161 R CB -0.688 29.609 30.300 -0.006 0.000 0.882 161 R HN 0.171 nan 8.270 nan 0.000 0.429 162 R N 1.367 121.862 120.500 -0.008 0.000 2.774 162 R HA 0.135 4.481 4.340 0.011 0.000 0.269 162 R C 0.288 176.582 176.300 -0.010 0.000 1.068 162 R CA 0.163 56.258 56.100 -0.008 0.000 1.180 162 R CB 0.041 30.337 30.300 -0.008 0.000 1.077 162 R HN 0.477 nan 8.270 nan 0.000 0.513 163 D N -1.273 119.121 120.400 -0.011 0.000 2.769 163 D HA -0.021 4.626 4.640 0.011 0.000 0.309 163 D C 0.381 176.674 176.300 -0.012 0.000 1.315 163 D CA -0.413 53.580 54.000 -0.012 0.000 0.780 163 D CB 0.984 41.776 40.800 -0.012 0.000 1.312 163 D HN 0.471 nan 8.370 nan 0.000 0.437 164 Q N -0.599 119.192 119.800 -0.014 0.000 1.790 164 Q HA -0.378 3.969 4.340 0.011 0.000 0.172 164 Q C 1.157 177.150 176.000 -0.013 0.000 2.943 164 Q CA 3.210 59.005 55.803 -0.013 0.000 0.194 164 Q CB -1.258 27.473 28.738 -0.012 0.000 0.229 164 Q HN 0.337 nan 8.270 nan 0.000 0.360 165 V N -0.133 119.774 119.914 -0.011 0.000 3.306 165 V HA 0.111 4.238 4.120 0.011 0.000 0.264 165 V C 1.359 177.448 176.094 -0.010 0.000 1.149 165 V CA 1.125 63.419 62.300 -0.010 0.000 1.143 165 V CB 0.161 31.979 31.823 -0.009 0.000 0.767 165 V HN 0.463 nan 8.190 nan 0.000 0.476 166 G N 2.414 111.208 108.800 -0.011 0.000 3.209 166 G HA2 0.436 4.402 3.960 0.011 0.000 0.274 166 G HA3 0.436 4.402 3.960 0.011 0.000 0.274 166 G C 0.266 175.159 174.900 -0.012 0.000 0.850 166 G CA -0.327 44.767 45.100 -0.010 0.000 1.907 166 G HN 0.727 nan 8.290 nan 0.000 0.591 167 K N 0.374 120.767 120.400 -0.012 0.000 3.204 167 K HA 0.267 4.594 4.320 0.011 0.000 0.196 167 K C 0.484 177.076 176.600 -0.014 0.000 1.229 167 K CA -0.757 55.522 56.287 -0.015 0.000 0.820 167 K CB 0.376 32.865 32.500 -0.017 0.000 1.130 167 K HN 0.320 nan 8.250 nan 0.000 0.569 168 R N -0.183 120.310 120.500 -0.012 0.000 2.009 168 R HA 0.280 4.627 4.340 0.011 0.000 0.206 168 R C -1.203 175.091 176.300 -0.010 0.000 1.356 168 R CA -0.256 55.839 56.100 -0.010 0.000 1.088 168 R CB -1.840 28.456 30.300 -0.007 0.000 0.959 168 R HN 0.204 nan 8.270 nan 0.000 0.469 169 P HA -0.088 nan 4.420 nan 0.000 0.316 169 P C -0.053 177.241 177.300 -0.010 0.000 1.413 169 P CA 0.433 63.529 63.100 -0.007 0.000 0.828 169 P CB 0.222 31.919 31.700 -0.005 0.000 1.787 170 R N -0.829 119.666 120.500 -0.009 0.000 2.592 170 R HA 0.162 4.509 4.340 0.011 0.000 0.439 170 R C -0.096 176.195 176.300 -0.014 0.000 0.995 170 R CA -0.154 55.939 56.100 -0.012 0.000 1.141 170 R CB -0.598 29.699 30.300 -0.004 0.000 1.495 170 R HN 0.450 nan 8.270 nan 0.000 0.579 171 Q N 1.944 121.736 119.800 -0.013 0.000 2.288 171 Q HA 0.298 4.645 4.340 0.011 0.000 0.258 171 Q C -0.664 175.323 176.000 -0.021 0.000 0.957 171 Q CA -0.416 55.380 55.803 -0.011 0.000 0.919 171 Q CB 1.401 30.135 28.738 -0.006 0.000 1.185 171 Q HN 0.233 nan 8.270 nan 0.000 0.408 172 V N 2.621 122.520 119.914 -0.025 0.000 2.347 172 V HA 0.395 4.522 4.120 0.011 0.000 0.280 172 V C -0.295 175.791 176.094 -0.013 0.000 1.021 172 V CA -1.246 61.032 62.300 -0.037 0.000 0.847 172 V CB 1.100 32.878 31.823 -0.075 0.000 0.990 172 V HN 0.720 nan 8.190 nan 0.000 0.444 173 N N 2.935 121.629 118.700 -0.010 0.000 2.520 173 N HA 0.442 5.188 4.740 0.011 0.000 0.273 173 N C -0.565 174.961 175.510 0.028 0.000 1.155 173 N CA -0.092 52.962 53.050 0.008 0.000 0.967 173 N CB 1.935 40.422 38.487 0.000 0.000 1.092 173 N HN 0.621 nan 8.380 nan 0.000 0.457 174 V N 3.433 123.379 119.914 0.053 0.000 2.444 174 V HA 0.318 4.445 4.120 0.011 0.000 0.294 174 V C 0.241 176.383 176.094 0.080 0.000 1.022 174 V CA -0.725 61.630 62.300 0.090 0.000 0.850 174 V CB 1.637 33.545 31.823 0.142 0.000 0.992 174 V HN 0.437 nan 8.190 nan 0.000 0.426 175 L N 4.542 125.810 121.223 0.076 0.000 2.268 175 L HA 0.378 4.725 4.340 0.011 0.000 0.289 175 L C -0.262 176.671 176.870 0.104 0.000 1.064 175 L CA -0.104 54.777 54.840 0.068 0.000 0.824 175 L CB 0.784 42.868 42.059 0.042 0.000 1.202 175 L HN 0.668 nan 8.230 nan 0.000 0.433 176 C N 2.079 121.460 119.300 0.134 0.000 2.401 176 C HA 0.483 4.949 4.460 0.011 0.000 0.365 176 C C 1.028 176.194 174.990 0.293 0.000 1.250 176 C CA -0.721 58.407 59.018 0.184 0.000 2.131 176 C CB 0.933 28.793 27.740 0.200 0.000 2.445 176 C HN 0.878 nan 8.230 nan 0.000 0.550 177 S N 2.115 117.968 115.700 0.255 0.000 2.719 177 S HA 0.617 5.093 4.470 0.011 0.000 0.285 177 S C 0.916 175.599 174.600 0.138 0.000 1.137 177 S CA 0.004 58.408 58.200 0.339 0.000 1.012 177 S CB 0.932 64.233 63.200 0.169 0.000 1.134 177 S HN 0.910 nan 8.310 nan 0.000 0.544 178 A N 0.472 123.185 122.820 -0.179 0.000 2.015 178 A HA 0.038 4.365 4.320 0.011 0.000 0.219 178 A C 1.526 179.040 177.584 -0.117 0.000 1.163 178 A CA 1.274 52.820 52.037 -0.818 0.000 0.646 178 A CB -1.125 17.555 19.000 -0.533 0.000 0.806 178 A HN 0.871 nan 8.150 nan 0.000 0.448 179 N N -0.874 117.848 118.700 0.036 0.000 2.230 179 N HA 0.224 4.971 4.740 0.011 0.000 0.202 179 N C -0.951 174.603 175.510 0.074 0.000 1.119 179 N CA -0.355 52.764 53.050 0.115 0.000 0.851 179 N CB 0.343 38.858 38.487 0.047 0.000 0.990 179 N HN 0.180 nan 8.380 nan 0.000 0.497 180 L N 1.911 123.188 121.223 0.090 0.000 2.433 180 L HA 0.113 4.460 4.340 0.011 0.000 0.275 180 L C 1.078 178.080 176.870 0.220 0.000 1.128 180 L CA 0.092 55.012 54.840 0.134 0.000 0.875 180 L CB -0.135 41.994 42.059 0.117 0.000 1.171 180 L HN 0.173 nan 8.230 nan 0.000 0.463 181 T N 1.794 116.502 114.554 0.257 0.000 2.816 181 T HA 0.336 4.693 4.350 0.011 0.000 0.282 181 T C -1.732 173.142 174.700 0.291 0.000 0.993 181 T CA -1.690 60.601 62.100 0.319 0.000 0.994 181 T CB 0.730 69.806 68.868 0.346 0.000 1.025 181 T HN 0.371 nan 8.240 nan 0.000 0.529 182 P HA -0.053 nan 4.420 nan 0.000 0.217 182 P C 1.743 179.174 177.300 0.217 0.000 1.151 182 P CA 1.451 64.713 63.100 0.269 0.000 0.849 182 P CB -0.437 31.458 31.700 0.324 0.000 0.787 183 G N -1.009 107.908 108.800 0.195 0.000 2.484 183 G HA2 -0.190 3.777 3.960 0.011 0.000 0.218 183 G HA3 -0.190 3.777 3.960 0.011 0.000 0.218 183 G C 1.258 176.261 174.900 0.171 0.000 1.130 183 G CA 0.500 45.687 45.100 0.146 0.000 0.784 183 G HN 0.187 nan 8.290 nan 0.000 0.543 184 D N 0.440 120.960 120.400 0.199 0.000 2.162 184 D HA 0.005 4.652 4.640 0.011 0.000 0.203 184 D C 2.637 179.054 176.300 0.195 0.000 0.967 184 D CA 0.360 54.477 54.000 0.194 0.000 0.840 184 D CB 0.041 40.956 40.800 0.190 0.000 0.972 184 D HN 0.284 nan 8.370 nan 0.000 0.482 185 L N 0.727 122.060 121.223 0.184 0.000 2.109 185 L HA -0.070 4.277 4.340 0.011 0.000 0.207 185 L C 2.394 179.361 176.870 0.161 0.000 1.086 185 L CA 0.843 55.781 54.840 0.163 0.000 0.760 185 L CB -0.250 41.907 42.059 0.164 0.000 0.910 185 L HN -0.035 nan 8.230 nan 0.000 0.437 186 E N -0.372 119.934 120.200 0.176 0.000 2.051 186 E HA -0.281 4.076 4.350 0.011 0.000 0.192 186 E C 2.081 178.794 176.600 0.189 0.000 0.991 186 E CA 1.589 58.091 56.400 0.170 0.000 0.799 186 E CB -0.179 29.622 29.700 0.167 0.000 0.748 186 E HN 0.407 nan 8.360 nan 0.000 0.449 187 Y N 1.126 121.484 120.300 0.096 0.000 2.165 187 Y HA -0.228 4.329 4.550 0.011 0.000 0.286 187 Y C 1.963 177.928 175.900 0.107 0.000 1.155 187 Y CA 1.491 59.647 58.100 0.092 0.000 1.164 187 Y CB -0.234 38.244 38.460 0.030 0.000 0.978 187 Y HN -0.014 nan 8.280 nan 0.000 0.513 188 I N -0.094 120.503 120.570 0.047 0.000 2.394 188 I HA -0.292 3.885 4.170 0.011 0.000 0.251 188 I C 2.535 178.763 176.117 0.185 0.000 1.136 188 I CA 1.185 62.493 61.300 0.013 0.000 1.425 188 I CB -0.449 37.572 38.000 0.035 0.000 1.079 188 I HN 0.396 nan 8.210 nan 0.000 0.425 189 A N 0.162 123.056 122.820 0.123 0.000 1.861 189 A HA -0.103 4.224 4.320 0.011 0.000 0.212 189 A C 2.172 179.816 177.584 0.099 0.000 1.199 189 A CA 0.922 53.029 52.037 0.117 0.000 0.613 189 A CB -0.331 18.734 19.000 0.109 0.000 0.846 189 A HN 0.261 nan 8.150 nan 0.000 0.446 190 E N 0.281 120.537 120.200 0.093 0.000 2.085 190 E HA -0.158 4.199 4.350 0.011 0.000 0.194 190 E C 2.208 178.880 176.600 0.121 0.000 0.994 190 E CA 1.342 57.809 56.400 0.113 0.000 0.801 190 E CB -0.949 28.837 29.700 0.142 0.000 0.743 190 E HN 0.498 nan 8.360 nan 0.000 0.453 191 S N 0.334 116.034 115.700 -0.001 0.000 2.370 191 S HA -0.139 4.338 4.470 0.011 0.000 0.226 191 S C 2.039 176.726 174.600 0.145 0.000 1.033 191 S CA 0.965 59.155 58.200 -0.017 0.000 1.011 191 S CB -0.205 62.843 63.200 -0.253 0.000 0.852 191 S HN 0.180 nan 8.310 nan 0.000 0.457 192 I N 1.211 121.829 120.570 0.081 0.000 2.110 192 I HA -0.152 4.025 4.170 0.011 0.000 0.236 192 I C 2.537 178.731 176.117 0.128 0.000 1.068 192 I CA 1.545 62.853 61.300 0.013 0.000 1.333 192 I CB -0.585 37.404 38.000 -0.018 0.000 1.054 192 I HN 0.363 nan 8.210 nan 0.000 0.402 193 E N 0.600 120.866 120.200 0.109 0.000 2.253 193 E HA -0.291 4.066 4.350 0.011 0.000 0.202 193 E C 2.074 178.751 176.600 0.128 0.000 1.014 193 E CA 1.776 58.239 56.400 0.106 0.000 0.823 193 E CB -0.263 29.489 29.700 0.087 0.000 0.736 193 E HN 0.540 nan 8.360 nan 0.000 0.478 194 S N -0.321 115.487 115.700 0.180 0.000 2.515 194 S HA -0.053 4.424 4.470 0.011 0.000 0.231 194 S C 1.331 175.946 174.600 0.024 0.000 0.987 194 S CA 0.312 58.585 58.200 0.122 0.000 0.936 194 S CB -0.153 63.171 63.200 0.207 0.000 0.766 194 S HN 0.186 nan 8.310 nan 0.000 0.528 195 F N 1.523 121.490 119.950 0.029 0.000 2.727 195 F HA 0.400 4.933 4.527 0.011 0.000 0.302 195 F C 1.902 177.696 175.800 -0.009 0.000 1.097 195 F CA 0.224 58.225 58.000 0.001 0.000 1.330 195 F CB 0.329 39.299 39.000 -0.049 0.000 1.084 195 F HN 0.393 nan 8.300 nan 0.000 0.578 196 G N 0.763 109.645 108.800 0.137 0.000 2.159 196 G HA2 -0.297 3.670 3.960 0.011 0.000 0.256 196 G HA3 -0.297 3.670 3.960 0.011 0.000 0.256 196 G C 0.429 175.370 174.900 0.069 0.000 0.977 196 G CA 0.146 45.293 45.100 0.079 0.000 0.652 196 G HN 0.264 nan 8.290 nan 0.000 0.531 197 L N -0.617 120.655 121.223 0.082 0.000 2.505 197 L HA 0.707 5.054 4.340 0.011 0.000 0.226 197 L C 1.108 177.997 176.870 0.031 0.000 1.211 197 L CA -0.356 54.503 54.840 0.032 0.000 0.828 197 L CB 0.500 42.552 42.059 -0.013 0.000 1.331 197 L HN 0.438 nan 8.230 nan 0.000 0.513 198 R N 0.396 120.905 120.500 0.014 0.000 2.502 198 R HA 0.463 4.810 4.340 0.011 0.000 0.298 198 R C -2.950 173.360 176.300 0.017 0.000 1.018 198 R CA -1.554 54.559 56.100 0.022 0.000 0.899 198 R CB 1.231 31.543 30.300 0.020 0.000 1.181 198 R HN 0.126 nan 8.270 nan 0.000 0.444 199 P HA 0.101 nan 4.420 nan 0.000 0.280 199 P C -0.811 176.510 177.300 0.035 0.000 1.244 199 P CA -0.452 62.669 63.100 0.035 0.000 0.784 199 P CB 1.255 32.992 31.700 0.062 0.000 0.913 200 L N 5.030 126.271 121.223 0.030 0.000 2.313 200 L HA 0.341 4.688 4.340 0.011 0.000 0.273 200 L C -0.364 176.530 176.870 0.040 0.000 1.028 200 L CA -0.889 53.968 54.840 0.029 0.000 0.871 200 L CB 0.204 42.272 42.059 0.016 0.000 1.242 200 L HN 0.294 nan 8.230 nan 0.000 0.434 201 L N 5.877 127.131 121.223 0.052 0.000 2.360 201 L HA 0.321 4.667 4.340 0.011 0.000 0.276 201 L C -0.284 176.619 176.870 0.055 0.000 1.121 201 L CA 0.069 54.950 54.840 0.068 0.000 0.845 201 L CB 1.062 43.171 42.059 0.083 0.000 1.143 201 L HN 0.548 nan 8.230 nan 0.000 0.452 202 I N 6.096 126.700 120.570 0.056 0.000 2.410 202 I HA 0.345 4.522 4.170 0.011 0.000 0.286 202 I C -2.062 174.082 176.117 0.046 0.000 1.009 202 I CA -1.706 59.614 61.300 0.034 0.000 1.111 202 I CB 1.985 39.990 38.000 0.009 0.000 1.262 202 I HN 0.403 nan 8.210 nan 0.000 0.443 203 P HA 0.237 nan 4.420 nan 0.000 0.338 203 P C -1.028 176.328 177.300 0.093 0.000 1.308 203 P CA -0.187 62.943 63.100 0.049 0.000 0.753 203 P CB 1.009 32.724 31.700 0.024 0.000 1.579 204 D N -0.687 119.757 120.400 0.074 0.000 2.346 204 D HA 0.231 4.877 4.640 0.011 0.000 0.255 204 D C 0.849 177.185 176.300 0.059 0.000 1.276 204 D CA -0.281 53.764 54.000 0.074 0.000 0.941 204 D CB -0.021 40.807 40.800 0.047 0.000 1.199 204 D HN 0.049 nan 8.370 nan 0.000 0.537 205 L N 1.211 122.491 121.223 0.096 0.000 2.291 205 L HA -0.066 4.280 4.340 0.011 0.000 0.214 205 L C 2.191 179.101 176.870 0.066 0.000 1.120 205 L CA 0.520 55.397 54.840 0.061 0.000 0.799 205 L CB -0.091 42.039 42.059 0.119 0.000 0.925 205 L HN 0.212 nan 8.230 nan 0.000 0.446 206 S N 0.274 116.037 115.700 0.105 0.000 2.383 206 S HA -0.168 4.309 4.470 0.011 0.000 0.229 206 S C 2.054 176.689 174.600 0.059 0.000 1.030 206 S CA 1.408 59.688 58.200 0.134 0.000 1.002 206 S CB -0.594 62.690 63.200 0.140 0.000 0.829 206 S HN 0.629 nan 8.310 nan 0.000 0.467 207 G N 1.135 109.906 108.800 -0.047 0.000 2.408 207 G HA2 -0.099 3.867 3.960 0.011 0.000 0.215 207 G HA3 -0.099 3.867 3.960 0.011 0.000 0.215 207 G C 1.626 176.338 174.900 -0.313 0.000 1.156 207 G CA 1.016 45.979 45.100 -0.230 0.000 0.793 207 G HN 0.658 nan 8.290 nan 0.000 0.535 208 S N -0.441 115.172 115.700 -0.145 0.000 2.427 208 S HA 0.287 4.763 4.470 0.011 0.000 0.224 208 S C 0.905 175.450 174.600 -0.092 0.000 1.047 208 S CA -0.087 58.040 58.200 -0.122 0.000 0.953 208 S CB -0.010 63.119 63.200 -0.119 0.000 0.824 208 S HN 0.083 nan 8.310 nan 0.000 0.502 209 L N 2.911 124.080 121.223 -0.090 0.000 2.387 209 L HA 0.610 4.956 4.340 0.011 0.000 0.259 209 L C -0.863 176.063 176.870 0.094 0.000 1.050 209 L CA -0.311 54.432 54.840 -0.162 0.000 0.922 209 L CB 0.642 42.283 42.059 -0.696 0.000 1.280 209 L HN 0.308 nan 8.230 nan 0.000 0.449 210 D N 1.235 121.757 120.400 0.204 0.000 3.650 210 D HA 0.171 4.818 4.640 0.011 0.000 0.341 210 D C -0.288 176.133 176.300 0.201 0.000 1.479 210 D CA -0.717 53.448 54.000 0.276 0.000 0.963 210 D CB 1.225 42.213 40.800 0.313 0.000 1.449 210 D HN 0.262 nan 8.370 nan 0.000 0.601 211 G N -0.112 108.782 108.800 0.155 0.000 2.391 211 G HA2 0.332 4.299 3.960 0.011 0.000 0.305 211 G HA3 0.332 4.299 3.960 0.011 0.000 0.305 211 G C -0.152 174.768 174.900 0.033 0.000 1.072 211 G CA 0.201 45.373 45.100 0.119 0.000 1.016 211 G HN 0.384 nan 8.290 nan 0.000 0.418 212 H N 2.390 121.493 119.070 0.055 0.000 3.398 212 H HA 0.324 4.886 4.556 0.011 0.000 0.260 212 H C 0.026 175.294 175.328 -0.101 0.000 1.189 212 H CA 0.013 56.060 56.048 -0.002 0.000 1.145 212 H CB 0.735 30.506 29.762 0.014 0.000 1.599 212 H HN 0.337 nan 8.280 nan 0.000 0.615 213 L N 0.478 121.641 121.223 -0.100 0.000 2.303 213 L HA 0.231 4.578 4.340 0.011 0.000 0.256 213 L C 0.084 176.757 176.870 -0.328 0.000 1.034 213 L CA -0.417 54.197 54.840 -0.378 0.000 0.832 213 L CB 2.174 43.610 42.059 -1.038 0.000 1.403 213 L HN 0.062 nan 8.230 nan 0.000 0.419 214 D N -1.994 118.216 120.400 -0.316 0.000 2.520 214 D HA 0.117 4.764 4.640 0.011 0.000 0.223 214 D C -0.094 176.129 176.300 -0.127 0.000 1.186 214 D CA -0.255 53.650 54.000 -0.158 0.000 0.821 214 D CB 0.360 41.108 40.800 -0.088 0.000 1.072 214 D HN 0.212 nan 8.370 nan 0.000 0.518 215 E N 0.173 120.244 120.200 -0.215 0.000 2.349 215 E HA 0.315 4.672 4.350 0.011 0.000 0.262 215 E C 0.599 177.285 176.600 0.144 0.000 1.088 215 E CA -0.364 56.012 56.400 -0.040 0.000 0.899 215 E CB 0.742 30.444 29.700 0.003 0.000 1.044 215 E HN -0.139 nan 8.360 nan 0.000 0.420 216 N N 0.913 119.730 118.700 0.195 0.000 2.309 216 N HA -0.074 4.672 4.740 0.011 0.000 0.182 216 N C -0.196 175.536 175.510 0.369 0.000 1.018 216 N CA 0.915 54.114 53.050 0.248 0.000 0.876 216 N CB 0.242 38.806 38.487 0.127 0.000 0.972 216 N HN 0.161 nan 8.380 nan 0.000 0.434 217 R N -0.198 120.554 120.500 0.421 0.000 2.604 217 R HA 0.193 4.540 4.340 0.011 0.000 0.281 217 R C -1.344 175.298 176.300 0.570 0.000 1.020 217 R CA -0.408 55.862 56.100 0.283 0.000 0.899 217 R CB 0.625 30.979 30.300 0.089 0.000 1.205 217 R HN 0.069 nan 8.270 nan 0.000 0.450 218 F N 4.014 123.970 119.950 0.010 0.000 2.810 218 F HA 0.106 4.640 4.527 0.011 0.000 0.353 218 F C 1.387 177.187 175.800 -0.000 0.000 1.227 218 F CA -0.854 57.150 58.000 0.007 0.000 1.210 218 F CB 0.215 39.221 39.000 0.010 0.000 1.039 218 F HN 0.522 nan 8.300 nan 0.000 0.509 219 N N 2.688 121.430 118.700 0.069 0.000 2.438 219 N HA -0.404 4.342 4.740 0.011 0.000 0.146 219 N C 0.802 176.326 175.510 0.023 0.000 0.176 219 N CA 2.488 55.556 53.050 0.030 0.000 1.822 219 N CB -1.139 37.371 38.487 0.038 0.000 1.048 219 N HN 0.481 nan 8.380 nan 0.000 0.624 220 A N -0.379 122.469 122.820 0.048 0.000 2.705 220 A HA 0.710 5.037 4.320 0.011 0.000 0.294 220 A C 1.158 178.763 177.584 0.034 0.000 1.039 220 A CA 0.277 52.328 52.037 0.025 0.000 1.005 220 A CB -0.372 18.635 19.000 0.012 0.000 1.192 220 A HN 1.306 nan 8.150 nan 0.000 0.513 221 L N -2.368 118.894 121.223 0.065 0.000 4.892 221 L HA -0.302 4.044 4.340 0.011 0.000 0.403 221 L C 1.317 178.216 176.870 0.049 0.000 0.913 221 L CA 1.873 56.745 54.840 0.054 0.000 1.653 221 L CB -2.571 39.489 42.059 0.002 0.000 1.780 221 L HN 0.431 nan 8.230 nan 0.000 0.597 222 T N -1.420 113.168 114.554 0.058 0.000 2.924 222 T HA -0.331 4.026 4.350 0.011 0.000 0.256 222 T C 1.103 175.793 174.700 -0.017 0.000 1.033 222 T CA 2.205 64.319 62.100 0.023 0.000 1.165 222 T CB -1.313 67.575 68.868 0.033 0.000 0.814 222 T HN 0.792 nan 8.240 nan 0.000 0.509 223 T N 1.486 116.033 114.554 -0.012 0.000 4.029 223 T HA 0.463 4.820 4.350 0.011 0.000 0.226 223 T C 0.911 175.540 174.700 -0.118 0.000 0.838 223 T CA -0.216 61.840 62.100 -0.073 0.000 0.907 223 T CB -0.305 68.557 68.868 -0.009 0.000 1.296 223 T HN 0.553 nan 8.240 nan 0.000 0.711 224 G N -0.073 108.671 108.800 -0.094 0.000 2.537 224 G HA2 0.610 4.576 3.960 0.011 0.000 0.297 224 G HA3 0.610 4.576 3.960 0.011 0.000 0.297 224 G C 0.683 175.526 174.900 -0.095 0.000 1.310 224 G CA -0.432 44.620 45.100 -0.080 0.000 1.027 224 G HN 0.382 nan 8.290 nan 0.000 0.505 225 G N -1.342 107.422 108.800 -0.060 0.000 2.549 225 G HA2 0.250 4.217 3.960 0.011 0.000 0.219 225 G HA3 0.250 4.217 3.960 0.011 0.000 0.219 225 G C 0.309 175.196 174.900 -0.022 0.000 1.677 225 G CA -0.372 44.706 45.100 -0.037 0.000 0.929 225 G HN 0.413 nan 8.290 nan 0.000 0.549 226 L N 2.038 123.254 121.223 -0.010 0.000 2.360 226 L HA 0.320 4.667 4.340 0.011 0.000 0.276 226 L C 0.154 177.019 176.870 -0.009 0.000 1.121 226 L CA 0.120 54.956 54.840 -0.005 0.000 0.845 226 L CB 1.169 43.226 42.059 -0.003 0.000 1.143 226 L HN 0.133 nan 8.230 nan 0.000 0.452 227 S N 1.781 117.478 115.700 -0.005 0.000 2.499 227 S HA 0.115 4.591 4.470 0.011 0.000 0.275 227 S C 1.399 175.999 174.600 -0.000 0.000 1.257 227 S CA -0.661 57.537 58.200 -0.003 0.000 1.050 227 S CB 1.469 64.668 63.200 -0.001 0.000 0.937 227 S HN 0.510 nan 8.310 nan 0.000 0.490 228 V N 3.984 123.899 119.914 0.001 0.000 2.282 228 V HA -0.224 3.903 4.120 0.011 0.000 0.249 228 V C 2.258 178.354 176.094 0.004 0.000 1.057 228 V CA 2.151 64.453 62.300 0.003 0.000 1.032 228 V CB -1.752 30.076 31.823 0.008 0.000 0.645 228 V HN 0.900 nan 8.190 nan 0.000 0.447 229 A N 0.601 123.425 122.820 0.006 0.000 1.882 229 A HA -0.392 3.935 4.320 0.011 0.000 0.220 229 A C 2.207 179.793 177.584 0.004 0.000 1.253 229 A CA 3.055 55.096 52.037 0.006 0.000 0.664 229 A CB -1.026 17.979 19.000 0.007 0.000 0.838 229 A HN 0.713 nan 8.150 nan 0.000 0.460 230 E N -1.132 119.070 120.200 0.003 0.000 2.371 230 E HA 0.006 4.363 4.350 0.011 0.000 0.194 230 E C 1.616 178.217 176.600 0.002 0.000 1.012 230 E CA 0.517 56.919 56.400 0.003 0.000 0.860 230 E CB -0.173 29.530 29.700 0.005 0.000 0.811 230 E HN 0.451 nan 8.360 nan 0.000 0.502 231 L N 0.091 121.314 121.223 0.001 0.000 2.109 231 L HA 0.113 4.460 4.340 0.011 0.000 0.207 231 L C 2.036 178.904 176.870 -0.003 0.000 1.086 231 L CA 1.888 56.727 54.840 -0.002 0.000 0.760 231 L CB -0.986 41.069 42.059 -0.006 0.000 0.910 231 L HN 0.125 nan 8.230 nan 0.000 0.437 232 A N -0.955 121.864 122.820 -0.001 0.000 1.997 232 A HA -0.289 4.038 4.320 0.011 0.000 0.221 232 A C 2.230 179.813 177.584 -0.002 0.000 1.172 232 A CA 2.366 54.403 52.037 -0.001 0.000 0.645 232 A CB -1.405 17.596 19.000 0.001 0.000 0.813 232 A HN 0.636 nan 8.150 nan 0.000 0.454 233 T N -3.591 110.962 114.554 -0.002 0.000 3.169 233 T HA 0.489 4.845 4.350 0.011 0.000 0.250 233 T C 1.357 176.055 174.700 -0.004 0.000 1.111 233 T CA 0.903 63.002 62.100 -0.002 0.000 1.010 233 T CB -0.035 68.833 68.868 -0.000 0.000 0.984 233 T HN 0.513 nan 8.240 nan 0.000 0.537 234 A N 0.962 123.780 122.820 -0.005 0.000 2.119 234 A HA 0.392 4.718 4.320 0.011 0.000 0.217 234 A C 2.438 180.016 177.584 -0.010 0.000 1.153 234 A CA 0.941 52.974 52.037 -0.006 0.000 0.692 234 A CB -1.292 17.704 19.000 -0.007 0.000 0.799 234 A HN 0.600 nan 8.150 nan 0.000 0.458 235 G N 0.303 109.098 108.800 -0.009 0.000 2.491 235 G HA2 -0.171 3.795 3.960 0.011 0.000 0.218 235 G HA3 -0.171 3.795 3.960 0.011 0.000 0.218 235 G C 0.963 175.855 174.900 -0.012 0.000 1.180 235 G CA 0.948 46.042 45.100 -0.011 0.000 0.774 235 G HN 0.731 nan 8.290 nan 0.000 0.562 236 Q N 0.174 119.967 119.800 -0.010 0.000 2.256 236 Q HA 0.531 4.878 4.340 0.011 0.000 0.257 236 Q C -1.263 174.729 176.000 -0.012 0.000 0.936 236 Q CA -0.283 55.513 55.803 -0.011 0.000 0.903 236 Q CB 1.777 30.509 28.738 -0.009 0.000 1.263 236 Q HN 0.461 nan 8.270 nan 0.000 0.440 237 S N -0.001 115.690 115.700 -0.015 0.000 2.754 237 S HA 0.052 4.529 4.470 0.011 0.000 0.302 237 S C 0.323 174.908 174.600 -0.025 0.000 0.922 237 S CA -0.377 57.812 58.200 -0.018 0.000 0.822 237 S CB -0.039 63.150 63.200 -0.017 0.000 1.020 237 S HN 0.304 nan 8.310 nan 0.000 0.475 238 V N 1.043 120.939 119.914 -0.029 0.000 2.220 238 V HA 0.072 4.199 4.120 0.011 0.000 0.250 238 V C 1.498 177.567 176.094 -0.043 0.000 1.056 238 V CA 2.661 64.940 62.300 -0.036 0.000 1.016 238 V CB -0.997 30.800 31.823 -0.042 0.000 0.639 238 V HN 1.410 nan 8.190 nan 0.000 0.446 239 A N -1.146 121.644 122.820 -0.051 0.000 2.569 239 A HA 0.715 5.042 4.320 0.011 0.000 0.290 239 A C -0.313 177.241 177.584 -0.049 0.000 1.136 239 A CA 0.173 52.176 52.037 -0.056 0.000 0.710 239 A CB 1.728 20.682 19.000 -0.077 0.000 1.303 239 A HN 0.372 nan 8.150 nan 0.000 0.413 240 T N -0.242 114.285 114.554 -0.044 0.000 2.812 240 T HA 0.656 5.013 4.350 0.011 0.000 0.282 240 T C -0.621 174.064 174.700 -0.025 0.000 0.990 240 T CA -0.419 61.664 62.100 -0.029 0.000 0.960 240 T CB 0.416 69.271 68.868 -0.021 0.000 0.948 240 T HN 0.501 nan 8.240 nan 0.000 0.438 241 L N 3.186 124.409 121.223 0.000 0.000 2.292 241 L HA 0.572 4.918 4.340 0.011 0.000 0.284 241 L C -0.322 176.599 176.870 0.085 0.000 1.065 241 L CA -1.207 53.661 54.840 0.046 0.000 0.806 241 L CB 1.500 43.615 42.059 0.093 0.000 1.175 241 L HN 0.477 nan 8.230 nan 0.000 0.431 242 V N 4.691 124.650 119.914 0.075 0.000 2.328 242 V HA 0.215 4.341 4.120 0.011 0.000 0.278 242 V C 0.124 176.288 176.094 0.117 0.000 1.021 242 V CA -0.542 61.800 62.300 0.071 0.000 0.838 242 V CB 1.666 33.495 31.823 0.011 0.000 0.999 242 V HN 0.429 nan 8.190 nan 0.000 0.447 243 V N 4.861 124.843 119.914 0.113 0.000 2.288 243 V HA 0.816 4.943 4.120 0.011 0.000 0.266 243 V C 0.651 176.779 176.094 0.056 0.000 1.048 243 V CA 0.350 62.694 62.300 0.074 0.000 0.842 243 V CB 0.504 32.339 31.823 0.021 0.000 1.064 243 V HN 1.210 nan 8.190 nan 0.000 0.472 244 G N 3.912 112.752 108.800 0.068 0.000 3.363 244 G HA2 -0.119 3.848 3.960 0.011 0.000 0.685 244 G HA3 -0.119 3.848 3.960 0.011 0.000 0.685 244 G C -0.052 174.916 174.900 0.114 0.000 1.199 244 G CA 0.024 45.148 45.100 0.040 0.000 0.946 244 G HN 0.607 nan 8.290 nan 0.000 0.558 245 Q N 1.338 121.201 119.800 0.106 0.000 2.297 245 Q HA -0.124 4.223 4.340 0.011 0.000 0.208 245 Q C 2.762 178.839 176.000 0.128 0.000 0.981 245 Q CA 2.349 58.261 55.803 0.182 0.000 0.876 245 Q CB -0.104 28.684 28.738 0.084 0.000 0.921 245 Q HN 1.359 nan 8.270 nan 0.000 0.446 246 S N -0.442 115.311 115.700 0.089 0.000 2.462 246 S HA -0.140 4.337 4.470 0.011 0.000 0.243 246 S C 1.373 176.025 174.600 0.087 0.000 1.003 246 S CA 0.845 59.097 58.200 0.087 0.000 0.970 246 S CB -0.182 63.080 63.200 0.104 0.000 0.762 246 S HN 0.495 nan 8.310 nan 0.000 0.510 247 L N 0.392 121.670 121.223 0.093 0.000 2.741 247 L HA 0.402 4.748 4.340 0.011 0.000 0.237 247 L C 2.382 179.278 176.870 0.044 0.000 1.178 247 L CA 0.321 55.200 54.840 0.065 0.000 0.973 247 L CB -0.410 41.693 42.059 0.074 0.000 1.255 247 L HN 0.414 nan 8.230 nan 0.000 0.498 248 A N 0.673 123.527 122.820 0.056 0.000 1.858 248 A HA -0.119 4.207 4.320 0.011 0.000 0.216 248 A C 2.294 179.882 177.584 0.006 0.000 1.190 248 A CA 1.772 53.829 52.037 0.032 0.000 0.617 248 A CB -0.939 18.096 19.000 0.059 0.000 0.827 248 A HN 0.427 nan 8.150 nan 0.000 0.443 249 G N -0.996 107.809 108.800 0.009 0.000 2.501 249 G HA2 0.036 4.002 3.960 0.011 0.000 0.220 249 G HA3 0.036 4.002 3.960 0.011 0.000 0.220 249 G C 1.418 176.307 174.900 -0.018 0.000 1.114 249 G CA 1.409 46.505 45.100 -0.006 0.000 0.757 249 G HN 0.835 nan 8.290 nan 0.000 0.559 250 A N 0.400 123.209 122.820 -0.018 0.000 1.997 250 A HA 0.621 4.947 4.320 0.011 0.000 0.212 250 A C 2.644 180.212 177.584 -0.026 0.000 1.178 250 A CA 1.350 53.369 52.037 -0.031 0.000 0.698 250 A CB -0.340 18.634 19.000 -0.043 0.000 0.842 250 A HN 0.563 nan 8.150 nan 0.000 0.458 251 A N 0.554 123.361 122.820 -0.020 0.000 1.972 251 A HA -0.146 4.180 4.320 0.011 0.000 0.219 251 A C 1.632 179.195 177.584 -0.034 0.000 1.169 251 A CA 1.759 53.779 52.037 -0.029 0.000 0.635 251 A CB -0.412 18.565 19.000 -0.038 0.000 0.810 251 A HN 0.460 nan 8.150 nan 0.000 0.446 252 D N 0.340 120.722 120.400 -0.030 0.000 2.103 252 D HA -0.023 4.623 4.640 0.011 0.000 0.199 252 D C 2.291 178.575 176.300 -0.028 0.000 0.978 252 D CA 1.455 55.437 54.000 -0.030 0.000 0.829 252 D CB -0.564 40.221 40.800 -0.024 0.000 0.981 252 D HN 0.409 nan 8.370 nan 0.000 0.464 253 A N 2.296 125.100 122.820 -0.028 0.000 1.845 253 A HA -0.144 4.182 4.320 0.011 0.000 0.215 253 A C 2.176 179.743 177.584 -0.028 0.000 1.195 253 A CA 1.020 53.040 52.037 -0.028 0.000 0.616 253 A CB -0.997 17.983 19.000 -0.032 0.000 0.832 253 A HN 0.251 nan 8.150 nan 0.000 0.443 254 L N -0.247 120.958 121.223 -0.029 0.000 2.034 254 L HA -0.268 4.079 4.340 0.011 0.000 0.217 254 L C 2.518 179.372 176.870 -0.026 0.000 1.077 254 L CA 3.002 57.826 54.840 -0.027 0.000 0.769 254 L CB -1.267 40.777 42.059 -0.026 0.000 0.890 254 L HN 0.427 nan 8.230 nan 0.000 0.435 255 A N -0.806 121.997 122.820 -0.029 0.000 1.970 255 A HA -0.111 4.215 4.320 0.011 0.000 0.216 255 A C 1.949 179.517 177.584 -0.027 0.000 1.170 255 A CA 0.981 52.999 52.037 -0.030 0.000 0.645 255 A CB -0.262 18.717 19.000 -0.036 0.000 0.816 255 A HN 0.561 nan 8.150 nan 0.000 0.447 256 E N 0.690 120.875 120.200 -0.025 0.000 2.046 256 E HA -0.182 4.174 4.350 0.011 0.000 0.190 256 E C 2.195 178.782 176.600 -0.021 0.000 0.982 256 E CA 1.448 57.834 56.400 -0.023 0.000 0.800 256 E CB -0.526 29.161 29.700 -0.022 0.000 0.756 256 E HN 0.836 nan 8.360 nan 0.000 0.449 257 R N 1.223 121.710 120.500 -0.021 0.000 2.148 257 R HA -0.006 4.341 4.340 0.011 0.000 0.223 257 R C 1.550 177.839 176.300 -0.018 0.000 1.088 257 R CA 1.288 57.377 56.100 -0.019 0.000 0.985 257 R CB -0.751 29.537 30.300 -0.019 0.000 0.880 257 R HN 0.216 nan 8.270 nan 0.000 0.451 258 T N -3.517 111.025 114.554 -0.019 0.000 2.876 258 T HA 0.542 4.898 4.350 0.011 0.000 0.277 258 T C 0.940 175.628 174.700 -0.020 0.000 0.997 258 T CA -0.348 61.741 62.100 -0.018 0.000 0.966 258 T CB 1.905 70.762 68.868 -0.019 0.000 1.312 258 T HN 0.105 nan 8.240 nan 0.000 0.598 259 G N -0.182 108.605 108.800 -0.020 0.000 3.228 259 G HA2 0.377 4.344 3.960 0.011 0.000 0.245 259 G HA3 0.377 4.344 3.960 0.011 0.000 0.245 259 G C 0.158 175.043 174.900 -0.025 0.000 1.051 259 G CA -0.225 44.862 45.100 -0.022 0.000 0.809 259 G HN 0.788 nan 8.290 nan 0.000 0.531 260 V N 2.569 122.467 119.914 -0.026 0.000 2.539 260 V HA 0.143 4.270 4.120 0.011 0.000 0.300 260 V C -1.966 174.107 176.094 -0.035 0.000 1.019 260 V CA -1.067 61.216 62.300 -0.029 0.000 1.160 260 V CB 0.451 32.258 31.823 -0.028 0.000 0.901 260 V HN 0.119 nan 8.190 nan 0.000 0.481 261 P HA 0.291 nan 4.420 nan 0.000 0.287 261 P C -0.606 176.661 177.300 -0.054 0.000 1.294 261 P CA -0.418 62.654 63.100 -0.046 0.000 0.776 261 P CB 0.586 32.259 31.700 -0.045 0.000 0.889 262 D N 3.561 123.924 120.400 -0.061 0.000 2.345 262 D HA 0.173 4.820 4.640 0.011 0.000 0.247 262 D C 0.062 176.310 176.300 -0.086 0.000 1.108 262 D CA 0.055 54.013 54.000 -0.070 0.000 0.894 262 D CB 1.469 42.220 40.800 -0.082 0.000 1.203 262 D HN 0.285 nan 8.370 nan 0.000 0.430 263 R N 1.270 121.721 120.500 -0.081 0.000 2.472 263 R HA 0.196 4.542 4.340 0.011 0.000 0.294 263 R C -0.453 175.808 176.300 -0.066 0.000 1.243 263 R CA -0.614 55.435 56.100 -0.085 0.000 1.023 263 R CB 0.946 31.199 30.300 -0.079 0.000 1.157 263 R HN 0.489 nan 8.270 nan 0.000 0.530 264 R N 2.282 122.697 120.500 -0.143 0.000 2.758 264 R HA 0.658 5.005 4.340 0.011 0.000 0.265 264 R C -0.567 175.745 176.300 0.020 0.000 1.016 264 R CA -0.593 55.437 56.100 -0.117 0.000 1.040 264 R CB 0.886 31.016 30.300 -0.284 0.000 1.152 264 R HN 0.265 nan 8.270 nan 0.000 0.503 265 F N -1.472 118.503 119.950 0.041 0.000 3.039 265 F HA 0.083 4.618 4.527 0.012 0.000 0.290 265 F C 0.049 175.825 175.800 -0.040 0.000 0.795 265 F CA 0.182 58.184 58.000 0.003 0.000 0.858 265 F CB -0.915 38.086 39.000 0.001 0.000 3.495 265 F HN 0.809 nan 8.300 nan 0.000 0.206 266 G N 2.229 111.114 108.800 0.140 0.000 2.562 266 G HA2 0.297 4.264 3.960 0.011 0.000 0.233 266 G HA3 0.297 4.264 3.960 0.011 0.000 0.233 266 G C 0.022 174.802 174.900 -0.200 0.000 1.266 266 G CA -0.124 44.910 45.100 -0.110 0.000 0.852 266 G HN 0.388 nan 8.290 nan 0.000 0.581 267 M N 0.379 119.763 119.600 -0.360 0.000 2.235 267 M HA 0.029 4.516 4.480 0.011 0.000 0.336 267 M C 0.747 176.670 176.300 -0.628 0.000 1.146 267 M CA 0.171 55.088 55.300 -0.639 0.000 1.018 267 M CB 0.218 32.195 32.600 -1.038 0.000 1.694 267 M HN 0.320 nan 8.290 nan 0.000 0.451 268 L N 6.596 127.502 121.223 -0.528 0.000 2.583 268 L HA 0.166 4.513 4.340 0.011 0.000 0.239 268 L C -1.112 175.785 176.870 0.045 0.000 1.347 268 L CA -0.397 54.277 54.840 -0.278 0.000 1.246 268 L CB -1.098 40.724 42.059 -0.396 0.000 1.496 268 L HN 0.445 nan 8.230 nan 0.000 0.413 269 Y N 0.532 120.706 120.300 -0.210 0.000 2.364 269 Y HA 0.748 5.305 4.550 0.010 0.000 0.340 269 Y C 0.833 176.662 175.900 -0.119 0.000 0.975 269 Y CA -1.425 56.569 58.100 -0.177 0.000 1.089 269 Y CB 1.640 39.977 38.460 -0.204 0.000 1.192 269 Y HN 0.451 nan 8.280 nan 0.000 0.454 270 G N 1.678 110.510 108.800 0.054 0.000 2.655 270 G HA2 -0.177 3.789 3.960 0.011 0.000 0.680 270 G HA3 -0.177 3.789 3.960 0.011 0.000 0.680 270 G C 0.225 175.158 174.900 0.055 0.000 1.302 270 G CA -0.418 44.710 45.100 0.047 0.000 0.872 270 G HN 0.615 nan 8.290 nan 0.000 0.540 271 L N -0.021 121.259 121.223 0.095 0.000 1.937 271 L HA -0.074 4.272 4.340 0.011 0.000 0.213 271 L C 2.842 179.781 176.870 0.114 0.000 1.077 271 L CA 2.244 57.180 54.840 0.161 0.000 0.758 271 L CB -0.675 41.464 42.059 0.134 0.000 0.888 271 L HN 0.748 nan 8.230 nan 0.000 0.433 272 D N 0.196 120.645 120.400 0.081 0.000 2.157 272 D HA -0.261 4.385 4.640 0.011 0.000 0.191 272 D C 2.050 178.385 176.300 0.058 0.000 1.004 272 D CA 1.759 55.800 54.000 0.069 0.000 0.854 272 D CB -0.231 40.598 40.800 0.048 0.000 0.936 272 D HN 0.421 nan 8.370 nan 0.000 0.446 273 A N 0.667 123.505 122.820 0.029 0.000 1.908 273 A HA -0.166 4.161 4.320 0.011 0.000 0.218 273 A C 2.585 180.175 177.584 0.011 0.000 1.181 273 A CA 1.986 54.026 52.037 0.006 0.000 0.627 273 A CB -0.624 18.353 19.000 -0.038 0.000 0.818 273 A HN 0.215 nan 8.150 nan 0.000 0.445 274 V N -0.253 119.629 119.914 -0.054 0.000 2.599 274 V HA -0.116 4.010 4.120 0.011 0.000 0.245 274 V C 1.997 178.102 176.094 0.019 0.000 1.046 274 V CA 1.493 63.718 62.300 -0.125 0.000 1.065 274 V CB -0.924 30.533 31.823 -0.610 0.000 0.703 274 V HN 0.380 nan 8.190 nan 0.000 0.464 275 D N 1.754 122.211 120.400 0.094 0.000 2.177 275 D HA -0.246 4.400 4.640 0.011 0.000 0.189 275 D C 2.228 178.614 176.300 0.144 0.000 1.002 275 D CA 2.292 56.402 54.000 0.183 0.000 0.845 275 D CB -0.547 40.354 40.800 0.167 0.000 0.960 275 D HN 0.414 nan 8.370 nan 0.000 0.447 276 A N -0.520 122.374 122.820 0.124 0.000 2.024 276 A HA -0.181 4.146 4.320 0.011 0.000 0.220 276 A C 2.096 179.764 177.584 0.138 0.000 1.164 276 A CA 1.424 53.528 52.037 0.111 0.000 0.643 276 A CB -1.054 18.011 19.000 0.108 0.000 0.806 276 A HN 0.401 nan 8.150 nan 0.000 0.451 277 W N 0.394 121.670 121.300 -0.040 0.000 2.381 277 W HA -0.052 4.614 4.660 0.011 0.000 0.301 277 W C 1.924 178.370 176.519 -0.120 0.000 1.205 277 W CA 1.521 58.821 57.345 -0.075 0.000 1.285 277 W CB -0.361 29.055 29.460 -0.072 0.000 1.133 277 W HN 0.262 nan 8.180 nan 0.000 0.521 278 L N -0.561 120.713 121.223 0.085 0.000 2.005 278 L HA -0.295 4.052 4.340 0.011 0.000 0.207 278 L C 2.508 179.305 176.870 -0.121 0.000 1.072 278 L CA 1.047 55.873 54.840 -0.023 0.000 0.744 278 L CB -1.134 41.073 42.059 0.247 0.000 0.895 278 L HN -0.056 nan 8.230 nan 0.000 0.433 279 M N 0.242 119.838 119.600 -0.006 0.000 2.151 279 M HA -0.276 4.210 4.480 0.011 0.000 0.256 279 M C 2.559 178.775 176.300 -0.140 0.000 1.072 279 M CA 2.356 57.639 55.300 -0.028 0.000 1.090 279 M CB -1.684 30.926 32.600 0.016 0.000 1.294 279 M HN 0.330 nan 8.290 nan 0.000 0.415 280 A N -0.608 122.102 122.820 -0.184 0.000 2.024 280 A HA -0.138 4.189 4.320 0.011 0.000 0.220 280 A C 2.404 179.755 177.584 -0.387 0.000 1.164 280 A CA 1.419 53.312 52.037 -0.240 0.000 0.643 280 A CB -0.843 18.016 19.000 -0.235 0.000 0.806 280 A HN 0.513 nan 8.150 nan 0.000 0.451 281 L N -1.526 119.334 121.223 -0.605 0.000 2.162 281 L HA -0.039 4.308 4.340 0.011 0.000 0.205 281 L C 3.013 179.448 176.870 -0.724 0.000 1.086 281 L CA 0.769 55.064 54.840 -0.907 0.000 0.778 281 L CB -0.352 40.758 42.059 -1.582 0.000 0.928 281 L HN 0.419 nan 8.230 nan 0.000 0.446 282 A N -0.333 122.237 122.820 -0.418 0.000 1.930 282 A HA -0.245 4.082 4.320 0.011 0.000 0.217 282 A C 2.179 179.754 177.584 -0.015 0.000 1.175 282 A CA 1.741 53.795 52.037 0.029 0.000 0.627 282 A CB -0.361 18.742 19.000 0.172 0.000 0.815 282 A HN 0.438 nan 8.150 nan 0.000 0.443 283 E N -0.300 119.849 120.200 -0.085 0.000 2.028 283 E HA -0.119 4.238 4.350 0.011 0.000 0.191 283 E C 1.832 178.385 176.600 -0.079 0.000 0.988 283 E CA 0.988 57.349 56.400 -0.064 0.000 0.799 283 E CB -0.209 29.447 29.700 -0.074 0.000 0.755 283 E HN 0.602 nan 8.360 nan 0.000 0.447 284 I N 0.239 120.726 120.570 -0.138 0.000 2.315 284 I HA -0.243 3.934 4.170 0.011 0.000 0.251 284 I C 2.149 178.216 176.117 -0.084 0.000 1.125 284 I CA 1.067 62.289 61.300 -0.130 0.000 1.392 284 I CB 0.040 37.923 38.000 -0.194 0.000 1.065 284 I HN 0.072 nan 8.210 nan 0.000 0.424 285 S N -1.234 114.429 115.700 -0.062 0.000 2.666 285 S HA 0.292 4.769 4.470 0.011 0.000 0.239 285 S C 1.231 175.856 174.600 0.042 0.000 1.031 285 S CA 0.469 58.671 58.200 0.005 0.000 1.015 285 S CB 0.293 63.525 63.200 0.053 0.000 0.981 285 S HN 0.644 nan 8.310 nan 0.000 0.547 286 G N 2.938 111.758 108.800 0.033 0.000 3.639 286 G HA2 -0.390 3.577 3.960 0.011 0.000 0.224 286 G HA3 -0.390 3.577 3.960 0.011 0.000 0.224 286 G C 0.118 175.060 174.900 0.071 0.000 1.339 286 G CA 0.376 45.501 45.100 0.041 0.000 0.933 286 G HN 0.771 nan 8.290 nan 0.000 0.568 287 N N 2.944 121.697 118.700 0.087 0.000 2.273 287 N HA 0.338 5.085 4.740 0.011 0.000 0.227 287 N C -2.362 173.228 175.510 0.134 0.000 1.292 287 N CA -0.130 52.971 53.050 0.085 0.000 0.875 287 N CB 0.440 38.964 38.487 0.061 0.000 1.105 287 N HN 0.458 nan 8.380 nan 0.000 0.434 288 P HA 0.097 nan 4.420 nan 0.000 0.284 288 P C -0.290 177.016 177.300 0.010 0.000 1.287 288 P CA -0.632 62.517 63.100 0.082 0.000 0.824 288 P CB 0.798 32.517 31.700 0.033 0.000 1.180 289 V N -2.361 117.617 119.914 0.107 0.000 2.458 289 V HA 0.168 4.295 4.120 0.011 0.000 0.287 289 V C -2.266 173.789 176.094 -0.066 0.000 1.009 289 V CA -1.541 60.797 62.300 0.064 0.000 1.091 289 V CB -1.244 30.740 31.823 0.268 0.000 0.960 289 V HN 0.417 nan 8.190 nan 0.000 0.476 290 P HA 0.086 nan 4.420 nan 0.000 0.266 290 P C 0.460 177.704 177.300 -0.093 0.000 1.193 290 P CA 0.049 63.040 63.100 -0.181 0.000 0.770 290 P CB 0.508 32.067 31.700 -0.236 0.000 0.836 291 D N 1.799 122.140 120.400 -0.100 0.000 2.182 291 D HA -0.154 4.493 4.640 0.011 0.000 0.201 291 D C 1.821 178.061 176.300 -0.100 0.000 0.986 291 D CA 1.289 55.246 54.000 -0.072 0.000 0.847 291 D CB -0.113 40.648 40.800 -0.065 0.000 0.942 291 D HN 0.411 nan 8.370 nan 0.000 0.467 292 R N -0.099 120.281 120.500 -0.200 0.000 2.082 292 R HA -0.170 4.176 4.340 0.011 0.000 0.234 292 R C 2.232 178.390 176.300 -0.238 0.000 1.136 292 R CA 1.222 57.147 56.100 -0.292 0.000 0.935 292 R CB -0.576 29.419 30.300 -0.509 0.000 0.842 292 R HN 0.326 nan 8.270 nan 0.000 0.430 293 Y N 1.201 121.564 120.300 0.105 0.000 2.571 293 Y HA -0.001 4.556 4.550 0.011 0.000 0.294 293 Y C 2.027 177.969 175.900 0.070 0.000 1.141 293 Y CA 0.437 58.655 58.100 0.196 0.000 1.308 293 Y CB -0.144 38.540 38.460 0.373 0.000 1.002 293 Y HN -0.080 nan 8.280 nan 0.000 0.551 294 K N 0.389 120.855 120.400 0.111 0.000 2.148 294 K HA -0.137 4.190 4.320 0.011 0.000 0.204 294 K C 2.107 178.681 176.600 -0.044 0.000 1.050 294 K CA 1.003 57.309 56.287 0.032 0.000 0.942 294 K CB -0.114 32.398 32.500 0.020 0.000 0.724 294 K HN 0.353 nan 8.250 nan 0.000 0.446 295 R N 1.380 121.854 120.500 -0.043 0.000 2.112 295 R HA -0.025 4.322 4.340 0.011 0.000 0.216 295 R C 2.093 178.345 176.300 -0.080 0.000 1.080 295 R CA 0.753 56.820 56.100 -0.054 0.000 0.996 295 R CB 0.168 30.443 30.300 -0.042 0.000 0.902 295 R HN 0.183 nan 8.270 nan 0.000 0.449 296 Q N -0.074 119.683 119.800 -0.072 0.000 2.119 296 Q HA -0.139 4.207 4.340 0.011 0.000 0.201 296 Q C 2.133 177.910 176.000 -0.371 0.000 0.972 296 Q CA 1.243 56.999 55.803 -0.078 0.000 0.847 296 Q CB -0.114 28.720 28.738 0.160 0.000 0.903 296 Q HN 0.251 nan 8.270 nan 0.000 0.433 297 R N 0.590 120.627 120.500 -0.772 0.000 2.103 297 R HA -0.190 4.156 4.340 0.011 0.000 0.242 297 R C 2.133 178.232 176.300 -0.336 0.000 1.142 297 R CA 1.406 56.947 56.100 -0.931 0.000 0.960 297 R CB -0.225 29.647 30.300 -0.715 0.000 0.858 297 R HN 0.263 nan 8.270 nan 0.000 0.439 298 A N 0.281 122.980 122.820 -0.201 0.000 1.930 298 A HA -0.175 4.152 4.320 0.011 0.000 0.217 298 A C 1.992 179.539 177.584 -0.062 0.000 1.175 298 A CA 1.182 53.162 52.037 -0.095 0.000 0.627 298 A CB -0.318 18.645 19.000 -0.060 0.000 0.815 298 A HN 0.454 nan 8.150 nan 0.000 0.443 299 Q N -1.046 118.716 119.800 -0.063 0.000 2.046 299 Q HA -0.152 4.195 4.340 0.011 0.000 0.200 299 Q C 2.110 178.101 176.000 -0.016 0.000 0.975 299 Q CA 1.391 57.188 55.803 -0.011 0.000 0.836 299 Q CB -0.380 28.364 28.738 0.011 0.000 0.896 299 Q HN 0.564 nan 8.270 nan 0.000 0.428 300 L N 1.356 122.549 121.223 -0.050 0.000 2.013 300 L HA -0.256 4.091 4.340 0.011 0.000 0.212 300 L C 2.070 178.922 176.870 -0.030 0.000 1.073 300 L CA 1.911 56.729 54.840 -0.036 0.000 0.753 300 L CB -0.720 41.369 42.059 0.050 0.000 0.890 300 L HN 0.202 nan 8.230 nan 0.000 0.432 301 Q N -0.888 118.893 119.800 -0.031 0.000 2.135 301 Q HA -0.278 4.068 4.340 0.011 0.000 0.204 301 Q C 1.960 177.960 176.000 -0.001 0.000 0.981 301 Q CA 2.005 57.799 55.803 -0.015 0.000 0.856 301 Q CB -0.261 28.465 28.738 -0.020 0.000 0.902 301 Q HN 0.680 nan 8.270 nan 0.000 0.425 302 D N -0.060 120.347 120.400 0.011 0.000 2.117 302 D HA -0.098 4.548 4.640 0.011 0.000 0.198 302 D C 1.751 178.095 176.300 0.074 0.000 0.982 302 D CA 1.187 55.215 54.000 0.045 0.000 0.828 302 D CB -0.041 40.794 40.800 0.057 0.000 0.967 302 D HN 0.241 nan 8.370 nan 0.000 0.464 303 A N -0.143 122.709 122.820 0.054 0.000 2.024 303 A HA -0.174 4.153 4.320 0.011 0.000 0.220 303 A C 2.171 179.757 177.584 0.004 0.000 1.164 303 A CA 1.410 53.464 52.037 0.027 0.000 0.643 303 A CB -0.602 18.239 19.000 -0.264 0.000 0.806 303 A HN 0.349 nan 8.150 nan 0.000 0.451 304 M N -1.116 118.481 119.600 -0.004 0.000 2.287 304 M HA 0.071 4.558 4.480 0.011 0.000 0.266 304 M C 1.971 178.292 176.300 0.035 0.000 1.079 304 M CA 0.882 56.182 55.300 0.001 0.000 1.146 304 M CB -0.315 32.276 32.600 -0.014 0.000 1.374 304 M HN 0.322 nan 8.290 nan 0.000 0.435 305 L N 0.172 121.421 121.223 0.042 0.000 2.046 305 L HA -0.224 4.122 4.340 0.011 0.000 0.208 305 L C 1.764 178.696 176.870 0.103 0.000 1.077 305 L CA 1.010 55.894 54.840 0.073 0.000 0.747 305 L CB -0.659 41.434 42.059 0.055 0.000 0.896 305 L HN 0.270 nan 8.230 nan 0.000 0.432 306 D N -1.070 119.414 120.400 0.139 0.000 2.269 306 D HA -0.105 4.542 4.640 0.011 0.000 0.208 306 D C 2.026 178.451 176.300 0.207 0.000 0.963 306 D CA 1.636 55.770 54.000 0.222 0.000 0.864 306 D CB -0.002 40.935 40.800 0.228 0.000 0.936 306 D HN 0.390 nan 8.370 nan 0.000 0.505 307 T N -2.248 112.377 114.554 0.117 0.000 3.069 307 T HA -0.006 4.350 4.350 0.011 0.000 0.252 307 T C 1.626 176.325 174.700 -0.003 0.000 1.053 307 T CA 0.133 62.288 62.100 0.093 0.000 0.964 307 T CB -0.279 68.645 68.868 0.094 0.000 1.005 307 T HN 0.226 nan 8.240 nan 0.000 0.532 308 H N 0.846 119.842 119.070 -0.124 0.000 2.421 308 H HA 0.077 4.639 4.556 0.010 0.000 0.298 308 H C 1.436 176.649 175.328 -0.192 0.000 1.087 308 H CA 1.130 57.052 56.048 -0.211 0.000 1.330 308 H CB -0.997 28.573 29.762 -0.319 0.000 1.388 308 H HN 0.368 nan 8.280 nan 0.000 0.526 309 F N 1.430 120.916 119.950 -0.773 0.000 2.069 309 F HA -0.252 4.281 4.527 0.010 0.000 0.298 309 F C 2.751 178.443 175.800 -0.180 0.000 1.113 309 F CA 1.797 59.513 58.000 -0.472 0.000 1.214 309 F CB -0.532 38.239 39.000 -0.382 0.000 0.978 309 F HN 0.279 nan 8.300 nan 0.000 0.474 310 M N -0.351 119.293 119.600 0.074 0.000 2.193 310 M HA -0.008 4.479 4.480 0.011 0.000 0.265 310 M C 2.046 178.360 176.300 0.022 0.000 1.071 310 M CA 1.870 57.189 55.300 0.032 0.000 1.140 310 M CB -1.550 31.067 32.600 0.027 0.000 1.369 310 M HN 0.250 nan 8.290 nan 0.000 0.423 311 L N 0.743 121.977 121.223 0.019 0.000 2.270 311 L HA 0.103 4.449 4.340 0.011 0.000 0.210 311 L C 1.584 178.456 176.870 0.004 0.000 1.104 311 L CA -0.031 54.816 54.840 0.011 0.000 0.804 311 L CB -0.497 41.566 42.059 0.007 0.000 0.937 311 L HN 0.279 nan 8.230 nan 0.000 0.450 312 S N 0.151 115.863 115.700 0.020 0.000 2.714 312 S HA -0.023 4.454 4.470 0.011 0.000 0.318 312 S C 1.114 175.723 174.600 0.015 0.000 1.219 312 S CA 0.715 58.925 58.200 0.017 0.000 1.175 312 S CB -0.206 63.042 63.200 0.081 0.000 0.961 312 S HN 0.402 nan 8.310 nan 0.000 0.518 313 S N 1.862 117.538 115.700 -0.041 0.000 2.827 313 S HA -0.173 4.303 4.470 0.011 0.000 0.269 313 S C 0.288 174.953 174.600 0.108 0.000 1.323 313 S CA 0.399 58.622 58.200 0.038 0.000 1.176 313 S CB -2.053 61.221 63.200 0.122 0.000 1.436 313 S HN 1.671 nan 8.310 nan 0.000 0.673 314 A N 1.106 123.953 122.820 0.045 0.000 2.548 314 A HA 0.492 4.819 4.320 0.011 0.000 0.247 314 A C 0.436 178.072 177.584 0.087 0.000 1.067 314 A CA 0.547 52.618 52.037 0.056 0.000 0.757 314 A CB 0.082 19.096 19.000 0.022 0.000 0.996 314 A HN 0.506 nan 8.150 nan 0.000 0.504 315 R N 1.709 122.264 120.500 0.091 0.000 2.316 315 R HA 0.418 4.765 4.340 0.011 0.000 0.314 315 R C 0.592 176.915 176.300 0.038 0.000 1.069 315 R CA 0.799 56.948 56.100 0.082 0.000 0.959 315 R CB 0.706 31.043 30.300 0.061 0.000 0.987 315 R HN 0.855 nan 8.270 nan 0.000 0.446 316 T N -0.845 113.729 114.554 0.032 0.000 2.930 316 T HA 0.853 5.209 4.350 0.011 0.000 0.290 316 T C -0.682 174.014 174.700 -0.007 0.000 1.052 316 T CA -1.058 61.039 62.100 -0.005 0.000 1.017 316 T CB 2.174 71.031 68.868 -0.020 0.000 1.137 316 T HN 0.475 nan 8.240 nan 0.000 0.511 317 A N 1.579 124.379 122.820 -0.034 0.000 2.381 317 A HA 0.756 5.082 4.320 0.011 0.000 0.299 317 A C -0.853 176.697 177.584 -0.055 0.000 1.049 317 A CA -0.913 51.106 52.037 -0.030 0.000 0.715 317 A CB 0.863 19.846 19.000 -0.028 0.000 1.222 317 A HN 0.885 nan 8.150 nan 0.000 0.428 318 I N 1.713 122.257 120.570 -0.042 0.000 2.465 318 I HA 0.617 4.794 4.170 0.011 0.000 0.291 318 I C 0.272 176.370 176.117 -0.032 0.000 1.014 318 I CA -0.672 60.591 61.300 -0.061 0.000 1.093 318 I CB 2.243 40.221 38.000 -0.037 0.000 1.267 318 I HN 0.734 nan 8.210 nan 0.000 0.431 319 A N 5.419 128.215 122.820 -0.040 0.000 2.586 319 A HA 0.877 5.203 4.320 0.011 0.000 0.320 319 A C -0.464 177.117 177.584 -0.005 0.000 1.281 319 A CA -0.305 51.723 52.037 -0.016 0.000 0.775 319 A CB 0.679 19.668 19.000 -0.019 0.000 1.122 319 A HN 0.848 nan 8.150 nan 0.000 0.470 320 A N 1.597 124.427 122.820 0.018 0.000 2.602 320 A HA 0.721 5.047 4.320 0.011 0.000 0.290 320 A C -1.172 176.440 177.584 0.046 0.000 1.114 320 A CA -0.744 51.314 52.037 0.035 0.000 0.683 320 A CB 0.656 19.698 19.000 0.069 0.000 1.281 320 A HN 0.498 nan 8.150 nan 0.000 0.416 321 D N 1.046 121.479 120.400 0.054 0.000 2.419 321 D HA 0.210 4.857 4.640 0.011 0.000 0.236 321 D C -1.456 174.873 176.300 0.048 0.000 1.165 321 D CA -0.876 53.162 54.000 0.063 0.000 0.882 321 D CB 0.426 41.282 40.800 0.092 0.000 1.201 321 D HN 0.148 nan 8.370 nan 0.000 0.443 322 P HA -0.154 nan 4.420 nan 0.000 0.215 322 P C 0.802 178.099 177.300 -0.004 0.000 1.157 322 P CA 1.187 64.299 63.100 0.021 0.000 0.874 322 P CB 0.300 32.012 31.700 0.020 0.000 0.790 323 D N -0.369 120.024 120.400 -0.012 0.000 2.108 323 D HA -0.158 4.489 4.640 0.011 0.000 0.190 323 D C 2.121 178.356 176.300 -0.107 0.000 0.995 323 D CA 1.198 55.158 54.000 -0.067 0.000 0.834 323 D CB -0.981 39.785 40.800 -0.058 0.000 0.967 323 D HN 0.127 nan 8.370 nan 0.000 0.446 324 L N 0.694 121.874 121.223 -0.072 0.000 2.089 324 L HA -0.199 4.147 4.340 0.011 0.000 0.213 324 L C 2.676 179.611 176.870 0.109 0.000 1.079 324 L CA 0.557 55.368 54.840 -0.048 0.000 0.758 324 L CB -0.375 41.724 42.059 0.067 0.000 0.891 324 L HN 0.105 nan 8.230 nan 0.000 0.433 325 L N -0.346 120.936 121.223 0.098 0.000 1.955 325 L HA -0.271 4.076 4.340 0.011 0.000 0.213 325 L C 2.535 179.455 176.870 0.082 0.000 1.072 325 L CA 1.587 56.498 54.840 0.119 0.000 0.755 325 L CB -0.187 41.908 42.059 0.060 0.000 0.888 325 L HN 0.229 nan 8.230 nan 0.000 0.432 326 L N -0.686 120.534 121.223 -0.005 0.000 2.079 326 L HA -0.172 4.174 4.340 0.011 0.000 0.210 326 L C 2.616 179.441 176.870 -0.075 0.000 1.081 326 L CA 1.420 56.231 54.840 -0.049 0.000 0.752 326 L CB -1.453 40.542 42.059 -0.107 0.000 0.896 326 L HN 0.438 nan 8.230 nan 0.000 0.433 327 G N -0.527 108.176 108.800 -0.162 0.000 2.422 327 G HA2 -0.250 3.717 3.960 0.011 0.000 0.218 327 G HA3 -0.250 3.717 3.960 0.011 0.000 0.218 327 G C 1.325 176.246 174.900 0.035 0.000 1.146 327 G CA 0.381 45.310 45.100 -0.284 0.000 0.769 327 G HN 0.208 nan 8.290 nan 0.000 0.547 328 F N 0.506 120.549 119.950 0.154 0.000 2.569 328 F HA 0.166 4.699 4.527 0.010 0.000 0.295 328 F C 2.141 177.979 175.800 0.064 0.000 1.115 328 F CA 0.509 58.592 58.000 0.137 0.000 1.450 328 F CB 0.096 39.135 39.000 0.065 0.000 1.107 328 F HN 0.123 nan 8.300 nan 0.000 0.563 329 D N 0.292 120.818 120.400 0.211 0.000 2.097 329 D HA -0.127 4.520 4.640 0.011 0.000 0.197 329 D C 2.260 178.611 176.300 0.084 0.000 0.984 329 D CA 1.435 55.506 54.000 0.118 0.000 0.826 329 D CB -0.210 40.631 40.800 0.070 0.000 0.973 329 D HN 0.110 nan 8.370 nan 0.000 0.460 330 A N 1.505 124.362 122.820 0.061 0.000 1.845 330 A HA -0.122 4.205 4.320 0.011 0.000 0.215 330 A C 2.398 180.016 177.584 0.056 0.000 1.195 330 A CA 1.552 53.610 52.037 0.035 0.000 0.616 330 A CB -1.212 17.788 19.000 0.000 0.000 0.832 330 A HN 0.423 nan 8.150 nan 0.000 0.443 331 L N -0.143 121.138 121.223 0.096 0.000 1.991 331 L HA -0.239 4.107 4.340 0.011 0.000 0.221 331 L C 2.451 179.362 176.870 0.068 0.000 1.079 331 L CA 2.482 57.378 54.840 0.094 0.000 0.778 331 L CB -0.863 41.274 42.059 0.131 0.000 0.893 331 L HN 0.497 nan 8.230 nan 0.000 0.437 332 L N -0.397 120.880 121.223 0.089 0.000 2.083 332 L HA -0.235 4.112 4.340 0.011 0.000 0.209 332 L C 2.861 179.733 176.870 0.003 0.000 1.083 332 L CA 1.477 56.345 54.840 0.047 0.000 0.752 332 L CB -0.525 41.569 42.059 0.057 0.000 0.899 332 L HN 0.385 nan 8.230 nan 0.000 0.433 333 R N 0.089 120.595 120.500 0.009 0.000 2.189 333 R HA -0.113 4.234 4.340 0.011 0.000 0.218 333 R C 2.334 178.621 176.300 -0.021 0.000 1.074 333 R CA 1.212 57.301 56.100 -0.017 0.000 0.991 333 R CB -0.021 30.281 30.300 0.002 0.000 0.883 333 R HN 0.389 nan 8.270 nan 0.000 0.457 334 S N -0.642 115.056 115.700 -0.004 0.000 2.603 334 S HA -0.021 4.455 4.470 0.011 0.000 0.229 334 S C 1.516 176.104 174.600 -0.020 0.000 0.972 334 S CA 0.456 58.652 58.200 -0.007 0.000 0.935 334 S CB 0.230 63.436 63.200 0.009 0.000 0.769 334 S HN 0.242 nan 8.310 nan 0.000 0.536 335 M N -0.040 119.542 119.600 -0.029 0.000 2.331 335 M HA 0.330 4.817 4.480 0.011 0.000 0.266 335 M C 1.596 177.860 176.300 -0.060 0.000 1.055 335 M CA 0.821 56.101 55.300 -0.034 0.000 1.048 335 M CB -0.084 32.505 32.600 -0.019 0.000 1.460 335 M HN 0.597 nan 8.290 nan 0.000 0.519 336 G N 1.047 109.786 108.800 -0.101 0.000 2.176 336 G HA2 -0.152 3.815 3.960 0.011 0.000 0.232 336 G HA3 -0.152 3.815 3.960 0.011 0.000 0.232 336 G C 0.312 175.027 174.900 -0.308 0.000 0.986 336 G CA 0.184 45.180 45.100 -0.172 0.000 0.643 336 G HN 0.718 nan 8.290 nan 0.000 0.522 337 A N 1.014 123.708 122.820 -0.209 0.000 2.388 337 A HA 0.629 4.955 4.320 0.011 0.000 0.257 337 A C 0.196 177.619 177.584 -0.268 0.000 1.095 337 A CA -0.226 51.697 52.037 -0.191 0.000 0.791 337 A CB 0.196 19.159 19.000 -0.063 0.000 1.029 337 A HN 0.447 nan 8.150 nan 0.000 0.489 338 H N 1.501 120.582 119.070 0.019 0.000 2.519 338 H HA 0.279 4.840 4.556 0.008 0.000 0.316 338 H C 0.259 175.596 175.328 0.014 0.000 1.065 338 H CA 0.242 56.300 56.048 0.017 0.000 1.264 338 H CB 1.367 31.138 29.762 0.016 0.000 1.413 338 H HN 0.676 nan 8.280 nan 0.000 0.465 339 T N 1.361 115.990 114.554 0.124 0.000 2.739 339 T HA 0.137 4.494 4.350 0.011 0.000 0.298 339 T C 1.070 175.813 174.700 0.071 0.000 0.929 339 T CA -0.591 61.555 62.100 0.077 0.000 1.014 339 T CB -0.288 68.613 68.868 0.055 0.000 0.914 339 T HN 0.289 nan 8.240 nan 0.000 0.509 340 V N 3.446 123.394 119.914 0.058 0.000 3.573 340 V HA 0.447 4.574 4.120 0.011 0.000 0.270 340 V C 1.125 177.232 176.094 0.021 0.000 1.221 340 V CA 0.812 63.133 62.300 0.036 0.000 1.163 340 V CB -1.318 30.523 31.823 0.031 0.000 0.847 340 V HN 1.175 nan 8.190 nan 0.000 0.468 341 A N 0.028 122.860 122.820 0.020 0.000 2.401 341 A HA 0.728 5.055 4.320 0.011 0.000 0.313 341 A C -0.747 176.843 177.584 0.010 0.000 1.013 341 A CA 0.283 52.328 52.037 0.013 0.000 1.034 341 A CB 0.251 19.256 19.000 0.007 0.000 1.324 341 A HN 0.560 nan 8.150 nan 0.000 0.366 342 A N 1.746 124.574 122.820 0.014 0.000 2.335 342 A HA 0.785 5.111 4.320 0.011 0.000 0.304 342 A C -0.912 176.680 177.584 0.013 0.000 1.118 342 A CA -0.534 51.511 52.037 0.014 0.000 0.757 342 A CB 1.368 20.381 19.000 0.022 0.000 1.188 342 A HN 1.580 nan 8.150 nan 0.000 0.460 343 V N 3.102 123.022 119.914 0.010 0.000 2.487 343 V HA 0.543 4.669 4.120 0.011 0.000 0.298 343 V C -0.312 175.791 176.094 0.014 0.000 1.028 343 V CA -0.529 61.777 62.300 0.010 0.000 0.860 343 V CB 1.510 33.335 31.823 0.003 0.000 0.991 343 V HN 0.748 nan 8.190 nan 0.000 0.427 344 V N 7.063 126.988 119.914 0.018 0.000 2.919 344 V HA 0.533 4.660 4.120 0.011 0.000 0.316 344 V C -1.562 174.545 176.094 0.023 0.000 1.077 344 V CA -1.746 60.568 62.300 0.023 0.000 0.977 344 V CB 3.158 34.996 31.823 0.024 0.000 1.039 344 V HN 0.742 nan 8.190 nan 0.000 0.441 345 P HA 0.167 nan 4.420 nan 0.000 0.221 345 P C -0.163 177.153 177.300 0.028 0.000 1.155 345 P CA 0.877 63.994 63.100 0.029 0.000 0.812 345 P CB 0.542 32.266 31.700 0.040 0.000 0.801 346 A N -1.717 121.121 122.820 0.030 0.000 2.608 346 A HA 0.472 4.799 4.320 0.011 0.000 0.292 346 A C 0.912 178.512 177.584 0.026 0.000 1.066 346 A CA -0.509 51.544 52.037 0.028 0.000 0.676 346 A CB 0.479 19.498 19.000 0.030 0.000 1.277 346 A HN -0.148 nan 8.150 nan 0.000 0.413 347 R N 1.136 121.649 120.500 0.023 0.000 2.143 347 R HA 0.075 4.422 4.340 0.011 0.000 0.239 347 R C 0.989 177.302 176.300 0.021 0.000 1.126 347 R CA 2.848 58.961 56.100 0.020 0.000 0.927 347 R CB -0.699 29.612 30.300 0.018 0.000 0.860 347 R HN 2.667 nan 8.270 nan 0.000 0.433 348 A N -2.101 120.733 122.820 0.024 0.000 2.443 348 A HA -0.035 4.291 4.320 0.011 0.000 0.685 348 A C 0.948 178.545 177.584 0.022 0.000 0.261 348 A CA 0.492 52.545 52.037 0.026 0.000 0.268 348 A CB -1.595 17.423 19.000 0.030 0.000 3.947 348 A HN 0.929 nan 8.150 nan 0.000 0.548 349 A N 3.319 126.155 122.820 0.025 0.000 3.172 349 A HA 0.430 4.757 4.320 0.011 0.000 0.192 349 A C 2.431 180.023 177.584 0.013 0.000 0.754 349 A CA 2.864 54.916 52.037 0.025 0.000 1.183 349 A CB -1.375 17.649 19.000 0.040 0.000 0.751 349 A HN 2.969 nan 8.150 nan 0.000 0.513 350 A N -2.294 120.528 122.820 0.003 0.000 2.500 350 A HA -0.044 4.283 4.320 0.011 0.000 0.296 350 A C 0.465 178.041 177.584 -0.014 0.000 1.469 350 A CA 1.244 53.265 52.037 -0.026 0.000 0.793 350 A CB -2.497 16.482 19.000 -0.037 0.000 1.042 350 A HN 1.499 nan 8.150 nan 0.000 0.409 351 L N -3.318 117.904 121.223 -0.002 0.000 2.598 351 L HA 0.651 4.998 4.340 0.011 0.000 0.202 351 L C 2.008 178.877 176.870 -0.003 0.000 1.190 351 L CA 0.174 55.015 54.840 0.003 0.000 0.869 351 L CB -0.649 41.417 42.059 0.011 0.000 1.529 351 L HN 0.983 nan 8.230 nan 0.000 0.520 352 V N -0.480 119.436 119.914 0.002 0.000 1.705 352 V HA -0.462 3.665 4.120 0.011 0.000 0.053 352 V C 0.800 176.892 176.094 -0.003 0.000 0.495 352 V CA 2.059 64.359 62.300 0.001 0.000 1.481 352 V CB -1.418 30.404 31.823 -0.001 0.000 1.731 352 V HN 1.044 nan 8.190 nan 0.000 0.795 353 D N -0.928 119.469 120.400 -0.005 0.000 2.946 353 D HA -0.244 4.403 4.640 0.011 0.000 0.202 353 D C 0.562 176.853 176.300 -0.014 0.000 1.068 353 D CA 1.901 55.898 54.000 -0.005 0.000 1.011 353 D CB -1.640 39.161 40.800 0.002 0.000 1.105 353 D HN 2.198 nan 8.370 nan 0.000 0.425 354 S N -1.457 114.228 115.700 -0.025 0.000 3.701 354 S HA -0.182 4.295 4.470 0.011 0.000 0.633 354 S C -2.217 172.374 174.600 -0.015 0.000 2.263 354 S CA 0.637 58.817 58.200 -0.034 0.000 2.658 354 S CB -1.511 61.664 63.200 -0.041 0.000 0.323 354 S HN 0.068 nan 8.310 nan 0.000 1.605 355 P HA 0.321 nan 4.420 nan 0.000 0.245 355 P C 0.341 177.648 177.300 0.013 0.000 1.206 355 P CA 0.093 63.195 63.100 0.004 0.000 0.781 355 P CB -0.256 31.448 31.700 0.007 0.000 0.994 356 L N 2.106 123.337 121.223 0.014 0.000 2.499 356 L HA 0.068 4.415 4.340 0.011 0.000 0.273 356 L C -0.946 175.933 176.870 0.015 0.000 1.195 356 L CA -1.196 53.656 54.840 0.020 0.000 0.882 356 L CB -0.579 41.492 42.059 0.021 0.000 1.133 356 L HN -0.107 nan 8.230 nan 0.000 0.483 357 P HA -0.104 nan 4.420 nan 0.000 0.217 357 P C -0.231 177.076 177.300 0.010 0.000 1.148 357 P CA 1.041 64.148 63.100 0.012 0.000 0.828 357 P CB 0.321 32.027 31.700 0.010 0.000 0.783 358 S N -3.331 112.376 115.700 0.012 0.000 2.595 358 S HA 0.562 5.039 4.470 0.011 0.000 0.270 358 S C -1.283 173.325 174.600 0.013 0.000 1.145 358 S CA -0.737 57.470 58.200 0.011 0.000 0.825 358 S CB 1.629 64.835 63.200 0.010 0.000 1.107 358 S HN -0.000 nan 8.310 nan 0.000 0.461 359 V N 0.245 120.167 119.914 0.013 0.000 3.087 359 V HA 0.781 4.908 4.120 0.011 0.000 0.306 359 V C -1.691 174.412 176.094 0.014 0.000 1.187 359 V CA -0.818 61.491 62.300 0.015 0.000 0.999 359 V CB 2.210 34.042 31.823 0.015 0.000 1.049 359 V HN 1.122 nan 8.190 nan 0.000 0.431 360 R N 2.220 122.729 120.500 0.015 0.000 2.664 360 R HA 0.734 5.080 4.340 0.011 0.000 0.286 360 R C -1.146 175.164 176.300 0.016 0.000 0.967 360 R CA -0.595 55.515 56.100 0.016 0.000 0.933 360 R CB 2.180 32.491 30.300 0.017 0.000 1.146 360 R HN 0.813 nan 8.270 nan 0.000 0.468 361 V N 0.977 120.901 119.914 0.016 0.000 2.334 361 V HA 0.718 4.845 4.120 0.011 0.000 0.281 361 V C 0.232 176.335 176.094 0.015 0.000 1.016 361 V CA 0.346 62.656 62.300 0.016 0.000 0.832 361 V CB 0.800 32.633 31.823 0.017 0.000 0.999 361 V HN 1.022 nan 8.190 nan 0.000 0.439 362 G N 3.695 112.503 108.800 0.013 0.000 4.665 362 G HA2 0.229 4.195 3.960 0.011 0.000 0.219 362 G HA3 0.229 4.195 3.960 0.011 0.000 0.219 362 G C -0.269 174.635 174.900 0.007 0.000 0.664 362 G CA 0.190 45.297 45.100 0.012 0.000 0.907 362 G HN 1.020 nan 8.290 nan 0.000 0.689 363 D N -1.256 119.146 120.400 0.003 0.000 4.808 363 D HA -0.202 4.445 4.640 0.011 0.000 0.304 363 D C 1.428 177.719 176.300 -0.016 0.000 2.360 363 D CA 0.801 54.798 54.000 -0.006 0.000 1.222 363 D CB -0.800 39.992 40.800 -0.012 0.000 1.085 363 D HN 0.139 nan 8.370 nan 0.000 1.266 364 L N -0.094 121.112 121.223 -0.028 0.000 2.201 364 L HA -0.084 4.263 4.340 0.011 0.000 0.212 364 L C 2.419 179.243 176.870 -0.077 0.000 1.105 364 L CA 1.250 56.065 54.840 -0.042 0.000 0.775 364 L CB -0.327 41.713 42.059 -0.032 0.000 0.913 364 L HN 0.413 nan 8.230 nan 0.000 0.440 365 E N 0.498 120.659 120.200 -0.065 0.000 2.110 365 E HA -0.240 4.117 4.350 0.011 0.000 0.193 365 E C 1.399 177.938 176.600 -0.101 0.000 0.988 365 E CA 1.456 57.797 56.400 -0.097 0.000 0.804 365 E CB 0.156 29.858 29.700 0.003 0.000 0.745 365 E HN 0.465 nan 8.360 nan 0.000 0.458 366 D N 0.765 121.160 120.400 -0.009 0.000 2.178 366 D HA -0.143 4.504 4.640 0.011 0.000 0.202 366 D C 1.837 178.134 176.300 -0.005 0.000 0.974 366 D CA 0.323 54.345 54.000 0.037 0.000 0.841 366 D CB -0.202 40.617 40.800 0.032 0.000 0.953 366 D HN 0.180 nan 8.370 nan 0.000 0.478 367 L N 0.998 122.193 121.223 -0.047 0.000 2.005 367 L HA -0.125 4.221 4.340 0.011 0.000 0.207 367 L C 2.089 178.910 176.870 -0.082 0.000 1.072 367 L CA 1.747 56.558 54.840 -0.047 0.000 0.744 367 L CB -0.597 41.435 42.059 -0.045 0.000 0.895 367 L HN 0.049 nan 8.230 nan 0.000 0.433 368 E N -0.845 119.250 120.200 -0.174 0.000 2.097 368 E HA -0.293 4.064 4.350 0.011 0.000 0.196 368 E C 1.953 178.447 176.600 -0.177 0.000 1.000 368 E CA 1.951 58.215 56.400 -0.227 0.000 0.804 368 E CB -0.101 29.375 29.700 -0.372 0.000 0.740 368 E HN 0.687 nan 8.360 nan 0.000 0.454 369 H N -1.105 117.965 119.070 -0.001 0.000 2.415 369 H HA 0.133 4.695 4.556 0.010 0.000 0.297 369 H C 1.981 177.309 175.328 -0.001 0.000 1.048 369 H CA 0.665 56.713 56.048 -0.001 0.000 1.365 369 H CB 0.103 29.865 29.762 -0.001 0.000 1.421 369 H HN 0.236 nan 8.280 nan 0.000 0.533 370 A N 1.351 124.231 122.820 0.100 0.000 1.902 370 A HA -0.124 4.203 4.320 0.011 0.000 0.217 370 A C 2.507 180.111 177.584 0.032 0.000 1.181 370 A CA 1.409 53.479 52.037 0.054 0.000 0.623 370 A CB -1.027 17.994 19.000 0.035 0.000 0.818 370 A HN 0.454 nan 8.150 nan 0.000 0.443 371 A N -0.184 122.644 122.820 0.014 0.000 1.908 371 A HA -0.222 4.105 4.320 0.011 0.000 0.218 371 A C 2.266 179.859 177.584 0.015 0.000 1.181 371 A CA 1.949 53.989 52.037 0.004 0.000 0.627 371 A CB -0.516 18.474 19.000 -0.017 0.000 0.818 371 A HN 0.569 nan 8.150 nan 0.000 0.445 372 R N -0.536 119.981 120.500 0.029 0.000 2.148 372 R HA -0.022 4.324 4.340 0.011 0.000 0.227 372 R C 2.211 178.534 176.300 0.037 0.000 1.103 372 R CA 1.255 57.379 56.100 0.039 0.000 0.983 372 R CB -0.362 29.979 30.300 0.068 0.000 0.874 372 R HN 0.456 nan 8.270 nan 0.000 0.451 373 A N 0.149 122.994 122.820 0.041 0.000 1.841 373 A HA -0.040 4.287 4.320 0.011 0.000 0.214 373 A C 2.179 179.774 177.584 0.017 0.000 1.195 373 A CA 1.572 53.627 52.037 0.030 0.000 0.611 373 A CB -1.093 17.925 19.000 0.031 0.000 0.835 373 A HN 0.512 nan 8.150 nan 0.000 0.443 374 G N -2.160 106.648 108.800 0.015 0.000 2.985 374 G HA2 0.329 4.296 3.960 0.011 0.000 0.209 374 G HA3 0.329 4.296 3.960 0.011 0.000 0.209 374 G C 0.301 175.207 174.900 0.010 0.000 1.165 374 G CA 0.535 45.639 45.100 0.007 0.000 0.776 374 G HN 0.599 nan 8.290 nan 0.000 0.541 375 Q N -1.227 118.581 119.800 0.014 0.000 2.434 375 Q HA -0.130 4.217 4.340 0.011 0.000 0.288 375 Q C 0.522 176.533 176.000 0.018 0.000 1.372 375 Q CA -0.122 55.691 55.803 0.017 0.000 0.731 375 Q CB -2.093 26.655 28.738 0.017 0.000 1.126 375 Q HN 0.676 nan 8.270 nan 0.000 0.398 376 A N 0.623 123.450 122.820 0.012 0.000 2.587 376 A HA -0.032 4.294 4.320 0.011 0.000 0.235 376 A C 0.975 178.563 177.584 0.007 0.000 1.044 376 A CA 0.978 53.019 52.037 0.006 0.000 0.754 376 A CB 0.323 19.318 19.000 -0.008 0.000 0.968 376 A HN 0.546 nan 8.150 nan 0.000 0.509 377 Q N -0.096 119.708 119.800 0.006 0.000 2.352 377 Q HA 0.324 4.670 4.340 0.011 0.000 0.212 377 Q C -0.322 175.660 176.000 -0.031 0.000 0.888 377 Q CA 0.126 55.933 55.803 0.006 0.000 0.934 377 Q CB 0.684 29.438 28.738 0.027 0.000 1.093 377 Q HN 0.594 nan 8.270 nan 0.000 0.523 378 L N -0.175 121.020 121.223 -0.046 0.000 2.592 378 L HA 0.449 4.796 4.340 0.011 0.000 0.258 378 L C -1.978 174.844 176.870 -0.079 0.000 0.926 378 L CA -0.661 54.129 54.840 -0.084 0.000 0.885 378 L CB 1.973 43.986 42.059 -0.077 0.000 1.380 378 L HN -0.301 nan 8.230 nan 0.000 0.415 379 V N 5.676 125.532 119.914 -0.097 0.000 2.444 379 V HA 0.529 4.656 4.120 0.011 0.000 0.294 379 V C 0.139 176.156 176.094 -0.129 0.000 1.022 379 V CA -0.419 61.823 62.300 -0.097 0.000 0.850 379 V CB 1.952 33.730 31.823 -0.075 0.000 0.992 379 V HN 0.605 nan 8.190 nan 0.000 0.426 380 I N 4.640 125.109 120.570 -0.169 0.000 2.353 380 I HA 0.844 5.020 4.170 0.011 0.000 0.293 380 I C 0.779 176.781 176.117 -0.193 0.000 0.992 380 I CA 0.199 61.350 61.300 -0.248 0.000 1.268 380 I CB 1.478 39.199 38.000 -0.466 0.000 1.387 380 I HN 0.786 nan 8.210 nan 0.000 0.478 381 G N 5.143 113.847 108.800 -0.159 0.000 2.321 381 G HA2 0.127 4.094 3.960 0.011 0.000 0.296 381 G HA3 0.127 4.094 3.960 0.011 0.000 0.296 381 G C -1.805 173.043 174.900 -0.087 0.000 1.287 381 G CA -0.928 44.113 45.100 -0.098 0.000 0.846 381 G HN 0.700 nan 8.290 nan 0.000 0.508 382 N N -1.034 117.628 118.700 -0.063 0.000 2.491 382 N HA 0.313 5.060 4.740 0.011 0.000 0.279 382 N C 1.133 176.549 175.510 -0.158 0.000 1.236 382 N CA 0.066 53.054 53.050 -0.102 0.000 0.982 382 N CB 1.561 40.007 38.487 -0.068 0.000 1.194 382 N HN 0.291 nan 8.380 nan 0.000 0.582 383 S N -0.244 115.257 115.700 -0.332 0.000 2.428 383 S HA -0.199 4.278 4.470 0.011 0.000 0.240 383 S C 1.348 175.787 174.600 -0.269 0.000 1.036 383 S CA 1.035 58.933 58.200 -0.502 0.000 1.009 383 S CB -0.683 61.770 63.200 -1.244 0.000 0.803 383 S HN 0.509 nan 8.310 nan 0.000 0.486 384 H N 0.665 119.705 119.070 -0.050 0.000 2.491 384 H HA 0.184 4.747 4.556 0.011 0.000 0.290 384 H C 2.212 177.542 175.328 0.003 0.000 1.050 384 H CA 0.913 56.992 56.048 0.052 0.000 1.309 384 H CB -0.442 29.369 29.762 0.082 0.000 1.392 384 H HN 0.456 nan 8.280 nan 0.000 0.554 385 A N 0.780 123.641 122.820 0.068 0.000 2.119 385 A HA 0.010 4.337 4.320 0.011 0.000 0.216 385 A C 2.511 180.093 177.584 -0.002 0.000 1.152 385 A CA 0.019 52.067 52.037 0.019 0.000 0.708 385 A CB -0.498 18.491 19.000 -0.018 0.000 0.805 385 A HN 0.289 nan 8.150 nan 0.000 0.460 386 L N -0.338 120.878 121.223 -0.011 0.000 1.965 386 L HA -0.339 4.007 4.340 0.011 0.000 0.226 386 L C 3.003 179.877 176.870 0.007 0.000 1.083 386 L CA 2.040 56.872 54.840 -0.013 0.000 0.790 386 L CB -0.684 41.368 42.059 -0.011 0.000 0.898 386 L HN 0.460 nan 8.230 nan 0.000 0.439 387 A N -0.924 121.914 122.820 0.030 0.000 1.915 387 A HA -0.308 4.018 4.320 0.011 0.000 0.220 387 A C 2.346 179.932 177.584 0.004 0.000 1.198 387 A CA 2.604 54.657 52.037 0.027 0.000 0.647 387 A CB -0.952 18.075 19.000 0.044 0.000 0.825 387 A HN 0.606 nan 8.150 nan 0.000 0.456 388 S N -0.391 115.305 115.700 -0.007 0.000 2.343 388 S HA -0.054 4.423 4.470 0.011 0.000 0.219 388 S C 2.391 176.972 174.600 -0.031 0.000 1.033 388 S CA 1.415 59.595 58.200 -0.034 0.000 1.014 388 S CB -0.723 62.449 63.200 -0.046 0.000 0.915 388 S HN 0.916 nan 8.310 nan 0.000 0.435 389 A N 1.820 124.624 122.820 -0.027 0.000 1.873 389 A HA -0.201 4.125 4.320 0.011 0.000 0.218 389 A C 2.143 179.723 177.584 -0.007 0.000 1.193 389 A CA 1.843 53.865 52.037 -0.025 0.000 0.629 389 A CB -0.617 18.362 19.000 -0.034 0.000 0.826 389 A HN 0.423 nan 8.150 nan 0.000 0.447 390 R N -1.500 119.001 120.500 0.002 0.000 2.148 390 R HA -0.011 4.336 4.340 0.011 0.000 0.227 390 R C 2.398 178.704 176.300 0.011 0.000 1.103 390 R CA 1.257 57.366 56.100 0.014 0.000 0.983 390 R CB -0.162 30.148 30.300 0.017 0.000 0.874 390 R HN 0.487 nan 8.270 nan 0.000 0.451 391 R N -0.292 120.209 120.500 0.002 0.000 2.200 391 R HA 0.058 4.404 4.340 0.011 0.000 0.208 391 R C 0.290 176.590 176.300 0.001 0.000 1.033 391 R CA 0.273 56.373 56.100 0.001 0.000 1.000 391 R CB 0.311 30.606 30.300 -0.009 0.000 0.906 391 R HN -0.025 nan 8.270 nan 0.000 0.462 392 L N -1.331 119.889 121.223 -0.005 0.000 2.600 392 L HA 0.259 4.606 4.340 0.011 0.000 0.221 392 L C 1.221 178.099 176.870 0.013 0.000 1.197 392 L CA 0.375 55.216 54.840 0.002 0.000 0.838 392 L CB 0.032 42.087 42.059 -0.007 0.000 1.474 392 L HN 0.066 nan 8.230 nan 0.000 0.514 393 G N -0.087 108.725 108.800 0.020 0.000 4.464 393 G HA2 0.465 4.432 3.960 0.011 0.000 0.297 393 G HA3 0.465 4.432 3.960 0.011 0.000 0.297 393 G C -0.679 174.257 174.900 0.060 0.000 1.342 393 G CA 0.044 45.166 45.100 0.037 0.000 1.335 393 G HN 0.188 nan 8.290 nan 0.000 0.609 394 V N 0.728 120.667 119.914 0.042 0.000 2.971 394 V HA 0.510 4.637 4.120 0.011 0.000 0.309 394 V C -2.348 173.703 176.094 -0.072 0.000 1.130 394 V CA -1.749 60.548 62.300 -0.005 0.000 0.964 394 V CB 3.635 35.442 31.823 -0.026 0.000 1.029 394 V HN 0.216 nan 8.190 nan 0.000 0.427 395 P HA 0.319 nan 4.420 nan 0.000 0.274 395 P C -1.189 176.002 177.300 -0.181 0.000 1.231 395 P CA -0.247 62.638 63.100 -0.358 0.000 0.790 395 P CB 0.686 31.975 31.700 -0.686 0.000 0.951 396 L N 3.009 124.155 121.223 -0.128 0.000 2.346 396 L HA 0.550 4.897 4.340 0.011 0.000 0.274 396 L C -1.320 175.494 176.870 -0.093 0.000 1.007 396 L CA -1.123 53.658 54.840 -0.099 0.000 0.818 396 L CB 1.852 43.867 42.059 -0.072 0.000 1.284 396 L HN 0.229 nan 8.230 nan 0.000 0.424 397 L N 5.825 126.990 121.223 -0.096 0.000 2.388 397 L HA 0.458 4.805 4.340 0.011 0.000 0.267 397 L C -0.177 176.663 176.870 -0.050 0.000 0.995 397 L CA -0.405 54.396 54.840 -0.065 0.000 0.864 397 L CB 0.968 42.980 42.059 -0.078 0.000 1.216 397 L HN 0.591 nan 8.230 nan 0.000 0.430 398 R N 3.974 124.465 120.500 -0.016 0.000 2.531 398 R HA 0.899 5.245 4.340 0.011 0.000 0.273 398 R C -0.625 175.737 176.300 0.103 0.000 1.070 398 R CA -0.283 55.805 56.100 -0.019 0.000 1.112 398 R CB 0.968 31.227 30.300 -0.069 0.000 1.049 398 R HN 0.650 nan 8.270 nan 0.000 0.508 399 A N 0.348 123.157 122.820 -0.017 0.000 2.599 399 A HA 0.754 5.081 4.320 0.011 0.000 0.290 399 A C -0.265 177.217 177.584 -0.170 0.000 1.101 399 A CA -0.291 51.648 52.037 -0.163 0.000 0.674 399 A CB 1.485 20.326 19.000 -0.264 0.000 1.277 399 A HN 1.253 nan 8.150 nan 0.000 0.419 400 G N -1.510 107.150 108.800 -0.233 0.000 2.655 400 G HA2 0.137 4.104 3.960 0.011 0.000 0.680 400 G HA3 0.137 4.104 3.960 0.011 0.000 0.680 400 G C -0.140 174.703 174.900 -0.095 0.000 1.302 400 G CA 0.295 45.334 45.100 -0.101 0.000 0.872 400 G HN 1.661 nan 8.290 nan 0.000 0.540 401 F N 1.046 120.895 119.950 -0.167 0.000 2.682 401 F HA 0.351 4.885 4.527 0.011 0.000 0.308 401 F C -1.706 173.889 175.800 -0.342 0.000 1.093 401 F CA -0.196 57.615 58.000 -0.316 0.000 1.244 401 F CB 1.177 39.860 39.000 -0.527 0.000 1.052 401 F HN 0.270 nan 8.300 nan 0.000 0.573 402 P HA 0.190 nan 4.420 nan 0.000 0.284 402 P C -1.660 175.528 177.300 -0.187 0.000 1.459 402 P CA -0.171 62.828 63.100 -0.169 0.000 0.982 402 P CB 0.901 32.591 31.700 -0.017 0.000 1.184 403 Q N 2.561 122.322 119.800 -0.065 0.000 2.907 403 Q HA 0.239 4.585 4.340 0.011 0.000 0.262 403 Q C -0.361 175.396 176.000 -0.405 0.000 0.997 403 Q CA -0.829 54.744 55.803 -0.384 0.000 0.797 403 Q CB 0.040 28.596 28.738 -0.304 0.000 1.228 403 Q HN 0.457 nan 8.270 nan 0.000 0.466 404 Y N 0.044 120.216 120.300 -0.213 0.000 2.546 404 Y HA 0.095 4.652 4.550 0.011 0.000 0.287 404 Y C 0.977 176.806 175.900 -0.118 0.000 1.158 404 Y CA 0.481 58.481 58.100 -0.168 0.000 1.307 404 Y CB 0.119 38.481 38.460 -0.163 0.000 1.036 404 Y HN 0.451 nan 8.280 nan 0.000 0.532 405 D N 0.069 120.291 120.400 -0.297 0.000 2.398 405 D HA 0.097 4.743 4.640 0.011 0.000 0.210 405 D C -0.323 175.907 176.300 -0.115 0.000 1.094 405 D CA -0.007 53.919 54.000 -0.123 0.000 0.839 405 D CB 0.177 40.873 40.800 -0.174 0.000 0.963 405 D HN 0.332 nan 8.370 nan 0.000 0.506 406 L N 1.448 122.583 121.223 -0.147 0.000 2.372 406 L HA 0.212 4.559 4.340 0.011 0.000 0.273 406 L C 0.792 177.603 176.870 -0.099 0.000 0.989 406 L CA -0.758 54.008 54.840 -0.124 0.000 0.841 406 L CB 1.612 43.577 42.059 -0.156 0.000 1.225 406 L HN -0.232 nan 8.230 nan 0.000 0.414 407 L N 3.674 124.859 121.223 -0.063 0.000 2.013 407 L HA -0.124 4.222 4.340 0.011 0.000 0.212 407 L C 1.953 178.773 176.870 -0.084 0.000 1.073 407 L CA 2.378 57.199 54.840 -0.033 0.000 0.753 407 L CB -1.403 40.644 42.059 -0.020 0.000 0.890 407 L HN 0.882 nan 8.230 nan 0.000 0.432 408 G N -1.347 107.364 108.800 -0.149 0.000 2.572 408 G HA2 -0.062 3.905 3.960 0.011 0.000 0.216 408 G HA3 -0.062 3.905 3.960 0.011 0.000 0.216 408 G C 1.572 176.234 174.900 -0.396 0.000 1.133 408 G CA 0.612 45.561 45.100 -0.252 0.000 0.791 408 G HN 0.505 nan 8.290 nan 0.000 0.538 409 G N 1.447 110.067 108.800 -0.300 0.000 2.422 409 G HA2 -0.156 3.811 3.960 0.011 0.000 0.218 409 G HA3 -0.156 3.811 3.960 0.011 0.000 0.218 409 G C 1.561 176.320 174.900 -0.235 0.000 1.146 409 G CA 0.916 45.872 45.100 -0.240 0.000 0.769 409 G HN 0.623 nan 8.290 nan 0.000 0.547 410 F N -0.082 119.711 119.950 -0.261 0.000 2.722 410 F HA 0.181 4.714 4.527 0.011 0.000 0.298 410 F C 1.889 177.745 175.800 0.094 0.000 1.175 410 F CA 1.135 58.998 58.000 -0.229 0.000 1.462 410 F CB 0.142 38.948 39.000 -0.324 0.000 1.111 410 F HN 0.316 nan 8.300 nan 0.000 0.592 411 Q N 0.972 120.515 119.800 -0.428 0.000 2.140 411 Q HA 0.164 4.510 4.340 0.011 0.000 0.227 411 Q C 0.486 176.400 176.000 -0.144 0.000 0.798 411 Q CA -0.405 55.218 55.803 -0.300 0.000 0.987 411 Q CB 0.316 28.535 28.738 -0.865 0.000 1.161 411 Q HN 0.472 nan 8.270 nan 0.000 0.480 412 R N 0.734 121.134 120.500 -0.166 0.000 2.449 412 R HA 0.063 4.410 4.340 0.011 0.000 0.296 412 R C -0.808 175.388 176.300 -0.174 0.000 1.047 412 R CA 0.056 55.955 56.100 -0.335 0.000 1.018 412 R CB 0.523 30.353 30.300 -0.783 0.000 0.962 412 R HN 0.295 nan 8.270 nan 0.000 0.428 413 C N 7.870 127.067 119.300 -0.173 0.000 2.492 413 C HA 0.159 4.625 4.460 0.011 0.000 0.362 413 C C 1.219 176.117 174.990 -0.154 0.000 1.207 413 C CA -0.728 58.254 59.018 -0.060 0.000 1.626 413 C CB -1.230 26.485 27.740 -0.042 0.000 2.239 413 C HN 0.983 nan 8.230 nan 0.000 0.547 414 W N 3.193 124.435 121.300 -0.097 0.000 2.658 414 W HA 0.073 4.739 4.660 0.010 0.000 0.263 414 W C 1.153 177.493 176.519 -0.298 0.000 1.274 414 W CA 0.043 57.260 57.345 -0.212 0.000 1.343 414 W CB -0.117 29.201 29.460 -0.236 0.000 1.106 414 W HN 0.581 nan 8.180 nan 0.000 0.615 415 S N -0.501 115.203 115.700 0.007 0.000 2.610 415 S HA 0.578 5.055 4.470 0.011 0.000 0.273 415 S C 0.494 174.737 174.600 -0.595 0.000 1.274 415 S CA 0.381 58.498 58.200 -0.138 0.000 1.023 415 S CB 1.499 64.630 63.200 -0.114 0.000 0.962 415 S HN 0.401 nan 8.310 nan 0.000 0.523 416 G N 0.898 109.347 108.800 -0.585 0.000 2.660 416 G HA2 -0.236 3.731 3.960 0.011 0.000 0.247 416 G HA3 -0.236 3.731 3.960 0.011 0.000 0.247 416 G C 0.098 174.773 174.900 -0.377 0.000 1.328 416 G CA -0.014 44.628 45.100 -0.763 0.000 0.884 416 G HN 0.676 nan 8.290 nan 0.000 0.531 417 Y N 0.219 120.448 120.300 -0.119 0.000 2.114 417 Y HA -0.133 4.424 4.550 0.010 0.000 0.284 417 Y C 3.334 179.188 175.900 -0.077 0.000 1.143 417 Y CA 1.854 59.936 58.100 -0.031 0.000 1.135 417 Y CB -0.145 38.368 38.460 0.089 0.000 0.980 417 Y HN 0.349 nan 8.280 nan 0.000 0.499 418 R N 0.020 120.584 120.500 0.106 0.000 2.066 418 R HA -0.082 4.265 4.340 0.011 0.000 0.232 418 R C 2.539 178.778 176.300 -0.101 0.000 1.131 418 R CA 1.090 57.198 56.100 0.012 0.000 0.955 418 R CB -1.526 28.802 30.300 0.047 0.000 0.851 418 R HN 0.474 nan 8.270 nan 0.000 0.432 419 G N 0.737 109.432 108.800 -0.174 0.000 2.553 419 G HA2 -0.320 3.646 3.960 0.011 0.000 0.218 419 G HA3 -0.320 3.646 3.960 0.011 0.000 0.218 419 G C 1.679 176.438 174.900 -0.235 0.000 1.195 419 G CA 1.440 46.398 45.100 -0.238 0.000 0.779 419 G HN 0.301 nan 8.290 nan 0.000 0.577 420 S N 0.794 116.372 115.700 -0.205 0.000 2.359 420 S HA -0.220 4.257 4.470 0.011 0.000 0.223 420 S C 2.833 177.315 174.600 -0.197 0.000 1.039 420 S CA 2.207 60.300 58.200 -0.177 0.000 1.042 420 S CB -0.495 62.648 63.200 -0.094 0.000 0.915 420 S HN 0.735 nan 8.310 nan 0.000 0.439 421 S N 1.176 116.749 115.700 -0.211 0.000 2.368 421 S HA -0.174 4.303 4.470 0.011 0.000 0.225 421 S C 1.892 176.108 174.600 -0.639 0.000 1.030 421 S CA 1.376 59.330 58.200 -0.410 0.000 0.999 421 S CB -0.588 62.395 63.200 -0.361 0.000 0.844 421 S HN 0.344 nan 8.310 nan 0.000 0.459 422 Q N 1.444 121.031 119.800 -0.354 0.000 2.135 422 Q HA -0.014 4.333 4.340 0.011 0.000 0.204 422 Q C 2.063 177.971 176.000 -0.154 0.000 0.981 422 Q CA 1.813 57.514 55.803 -0.170 0.000 0.856 422 Q CB -0.958 27.711 28.738 -0.115 0.000 0.902 422 Q HN 0.505 nan 8.270 nan 0.000 0.425 423 V N 0.138 119.938 119.914 -0.190 0.000 2.490 423 V HA -0.241 3.886 4.120 0.011 0.000 0.250 423 V C 2.070 178.121 176.094 -0.072 0.000 1.061 423 V CA 1.432 63.675 62.300 -0.094 0.000 1.064 423 V CB -0.491 31.323 31.823 -0.016 0.000 0.670 423 V HN 0.277 nan 8.190 nan 0.000 0.461 424 L N -1.499 119.624 121.223 -0.166 0.000 2.072 424 L HA -0.050 4.296 4.340 0.011 0.000 0.205 424 L C 2.314 179.176 176.870 -0.013 0.000 1.079 424 L CA 1.596 56.362 54.840 -0.123 0.000 0.752 424 L CB -0.779 41.166 42.059 -0.189 0.000 0.906 424 L HN 0.171 nan 8.230 nan 0.000 0.436 425 F N 0.481 120.418 119.950 -0.022 0.000 2.091 425 F HA -0.277 4.257 4.527 0.011 0.000 0.299 425 F C 2.407 178.188 175.800 -0.032 0.000 1.103 425 F CA 1.249 59.233 58.000 -0.026 0.000 1.228 425 F CB -1.143 37.835 39.000 -0.037 0.000 0.984 425 F HN 0.170 nan 8.300 nan 0.000 0.477 426 D N 0.164 120.646 120.400 0.137 0.000 2.084 426 D HA -0.124 4.523 4.640 0.011 0.000 0.196 426 D C 2.547 178.865 176.300 0.030 0.000 0.985 426 D CA 1.080 55.112 54.000 0.054 0.000 0.826 426 D CB -0.677 40.124 40.800 0.002 0.000 0.978 426 D HN 0.204 nan 8.370 nan 0.000 0.456 427 L N 0.815 122.048 121.223 0.018 0.000 2.042 427 L HA -0.170 4.177 4.340 0.011 0.000 0.210 427 L C 2.597 179.478 176.870 0.019 0.000 1.076 427 L CA 1.224 56.063 54.840 -0.001 0.000 0.749 427 L CB -0.599 41.455 42.059 -0.009 0.000 0.893 427 L HN -0.038 nan 8.230 nan 0.000 0.432 428 A N 0.467 123.319 122.820 0.053 0.000 1.883 428 A HA -0.240 4.086 4.320 0.011 0.000 0.217 428 A C 2.142 179.757 177.584 0.051 0.000 1.186 428 A CA 2.139 54.214 52.037 0.064 0.000 0.624 428 A CB -0.640 18.429 19.000 0.115 0.000 0.822 428 A HN 0.469 nan 8.150 nan 0.000 0.444 429 N N -0.120 118.613 118.700 0.055 0.000 2.188 429 N HA -0.065 4.681 4.740 0.011 0.000 0.184 429 N C 1.739 177.282 175.510 0.054 0.000 1.018 429 N CA 1.348 54.424 53.050 0.042 0.000 0.858 429 N CB -0.391 38.114 38.487 0.030 0.000 0.989 429 N HN 0.522 nan 8.380 nan 0.000 0.426 430 L N 0.723 121.964 121.223 0.029 0.000 2.005 430 L HA -0.080 4.266 4.340 0.011 0.000 0.207 430 L C 2.357 179.237 176.870 0.017 0.000 1.072 430 L CA 0.758 55.599 54.840 0.001 0.000 0.744 430 L CB -0.563 41.431 42.059 -0.109 0.000 0.895 430 L HN 0.069 nan 8.230 nan 0.000 0.433 431 L N -0.776 120.447 121.223 -0.001 0.000 2.043 431 L HA -0.241 4.106 4.340 0.011 0.000 0.212 431 L C 2.551 179.475 176.870 0.090 0.000 1.075 431 L CA 1.066 55.924 54.840 0.030 0.000 0.752 431 L CB -0.582 41.488 42.059 0.017 0.000 0.891 431 L HN 0.072 nan 8.230 nan 0.000 0.432 432 V N 0.550 120.504 119.914 0.066 0.000 2.295 432 V HA -0.288 3.838 4.120 0.011 0.000 0.246 432 V C 2.472 178.635 176.094 0.114 0.000 1.049 432 V CA 2.270 64.602 62.300 0.053 0.000 1.024 432 V CB -0.676 31.156 31.823 0.016 0.000 0.648 432 V HN 0.673 nan 8.190 nan 0.000 0.447 433 E N -0.891 119.395 120.200 0.143 0.000 2.285 433 E HA -0.178 4.179 4.350 0.011 0.000 0.194 433 E C 1.538 178.196 176.600 0.098 0.000 0.997 433 E CA 1.099 57.568 56.400 0.115 0.000 0.845 433 E CB -0.348 29.405 29.700 0.088 0.000 0.782 433 E HN 0.747 nan 8.360 nan 0.000 0.491 434 H N -0.524 118.577 119.070 0.052 0.000 2.524 434 H HA 0.130 4.693 4.556 0.011 0.000 0.280 434 H C -0.101 175.270 175.328 0.071 0.000 1.018 434 H CA 0.011 56.086 56.048 0.043 0.000 1.165 434 H CB 0.129 29.909 29.762 0.029 0.000 1.411 434 H HN 0.298 nan 8.280 nan 0.000 0.569 435 H N 0.000 119.123 119.070 0.089 0.000 2.539 435 H HA 0.000 4.562 4.556 0.010 0.000 0.296 435 H CA 0.000 56.078 56.048 0.050 0.000 1.023 435 H CB 0.000 29.788 29.762 0.043 0.000 1.292 435 H HN 0.000 nan 8.280 nan 0.000 0.496