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 2iir_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLVINSGS SSIKYQLIEM EGEKVLCKGI AERIGIEGSR LVHRVGDEKH DATA SEQUENCE VIERELPDHE EALKLILNTL VDEKLGVIKD LKEIDAVGHR VVHGGERFKE DATA SEQUENCE SVLVDEEVLK AIEEVSPLAP LHNPANLMGI KAAMKLLPGV PNVAVFDTAF DATA SEQUENCE HQTIPQKAYL YAIPYEYYEK YKIRRYGFHG TSHRYVSKRA AEILGKKLEE DATA SEQUENCE LKIITCHIGN GASVAAVKYG KCVDTSMGFT PLEGLVMGTR SGDLDPAIPF DATA SEQUENCE FIMEKEGISP QEMYDILNKK SGVYGLSKGF SSDMRDIEEA ALKGDEWCKL DATA SEQUENCE VLEIYDYRIA KYIGAYAAAM NGVDAIVFTA GVGENSPITR EDVCSYLEFL DATA SEQUENCE GVKLDKQKNE ETIRGKEGII STPDSRVKVL VVPTNEELMI ARDTKEIVEK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 R N 2.563 123.058 120.500 -0.009 0.000 2.320 2 R HA 0.647 4.987 4.340 -0.000 0.000 0.319 2 R C -1.249 175.040 176.300 -0.018 0.000 0.969 2 R CA -0.560 55.534 56.100 -0.011 0.000 0.857 2 R CB 1.871 32.167 30.300 -0.008 0.000 1.160 2 R HN 0.416 nan 8.270 nan 0.000 0.491 3 V N 4.799 124.699 119.914 -0.022 0.000 2.427 3 V HA 0.268 4.388 4.120 -0.000 0.000 0.286 3 V C -0.316 175.755 176.094 -0.038 0.000 1.034 3 V CA -0.864 61.414 62.300 -0.036 0.000 0.893 3 V CB 1.535 33.332 31.823 -0.043 0.000 0.982 3 V HN 0.499 nan 8.190 nan 0.000 0.452 4 L N 6.932 128.121 121.223 -0.056 0.000 2.257 4 L HA 0.560 4.900 4.340 -0.000 0.000 0.290 4 L C -0.324 176.486 176.870 -0.100 0.000 1.044 4 L CA 0.319 55.126 54.840 -0.057 0.000 0.810 4 L CB 1.316 43.332 42.059 -0.072 0.000 1.193 4 L HN 0.451 nan 8.230 nan 0.000 0.425 5 V N 7.108 126.983 119.914 -0.065 0.000 2.394 5 V HA 0.446 4.566 4.120 -0.000 0.000 0.282 5 V C 0.284 176.334 176.094 -0.072 0.000 1.031 5 V CA -0.333 61.908 62.300 -0.099 0.000 0.881 5 V CB 1.279 33.058 31.823 -0.074 0.000 0.982 5 V HN 0.644 nan 8.190 nan 0.000 0.451 6 I N 4.495 124.974 120.570 -0.152 0.000 2.530 6 I HA 0.455 4.625 4.170 -0.000 0.000 0.297 6 I C -0.057 176.056 176.117 -0.007 0.000 1.011 6 I CA -0.346 60.914 61.300 -0.066 0.000 1.107 6 I CB 1.873 39.797 38.000 -0.126 0.000 1.285 6 I HN 0.676 nan 8.210 nan 0.000 0.436 7 N N 4.183 122.912 118.700 0.049 0.000 2.609 7 N HA 0.232 4.972 4.740 -0.000 0.000 0.268 7 N C -1.315 174.252 175.510 0.095 0.000 1.106 7 N CA -0.360 52.725 53.050 0.058 0.000 0.823 7 N CB 1.032 39.538 38.487 0.032 0.000 1.263 7 N HN 0.593 nan 8.380 nan 0.000 0.533 8 S N 1.426 117.194 115.700 0.114 0.000 2.410 8 S HA 0.554 5.024 4.470 -0.000 0.000 0.304 8 S C 0.631 175.306 174.600 0.125 0.000 1.095 8 S CA -0.753 57.534 58.200 0.145 0.000 1.089 8 S CB 1.500 64.788 63.200 0.146 0.000 0.968 8 S HN 0.501 nan 8.310 nan 0.000 0.480 9 G N 1.424 110.320 108.800 0.160 0.000 2.531 9 G HA2 0.451 4.411 3.960 -0.000 0.000 0.313 9 G HA3 0.451 4.411 3.960 -0.000 0.000 0.313 9 G C 0.908 175.925 174.900 0.196 0.000 1.238 9 G CA -0.428 44.760 45.100 0.147 0.000 0.994 9 G HN 0.808 nan 8.290 nan 0.000 0.493 10 S N -1.102 114.665 115.700 0.111 0.000 2.402 10 S HA -0.142 4.327 4.470 -0.000 0.000 0.233 10 S C 1.987 176.683 174.600 0.160 0.000 1.030 10 S CA 1.945 60.217 58.200 0.120 0.000 1.003 10 S CB -0.129 63.078 63.200 0.012 0.000 0.813 10 S HN 0.430 nan 8.310 nan 0.000 0.477 11 S N 0.346 116.101 115.700 0.092 0.000 2.526 11 S HA 0.397 4.867 4.470 -0.000 0.000 0.220 11 S C 0.242 174.828 174.600 -0.024 0.000 1.017 11 S CA 0.089 58.300 58.200 0.017 0.000 0.930 11 S CB 0.150 63.356 63.200 0.010 0.000 0.856 11 S HN 0.817 nan 8.310 nan 0.000 0.497 12 S N 0.200 115.919 115.700 0.031 0.000 2.547 12 S HA 0.651 5.121 4.470 -0.000 0.000 0.270 12 S C -1.277 173.381 174.600 0.097 0.000 1.150 12 S CA -0.892 57.319 58.200 0.019 0.000 0.850 12 S CB 1.072 64.291 63.200 0.031 0.000 1.118 12 S HN 0.188 nan 8.310 nan 0.000 0.461 13 I N 2.016 122.641 120.570 0.091 0.000 2.404 13 I HA 0.493 4.663 4.170 -0.000 0.000 0.293 13 I C -0.300 175.900 176.117 0.139 0.000 0.992 13 I CA -0.687 60.702 61.300 0.148 0.000 1.149 13 I CB 1.959 40.060 38.000 0.168 0.000 1.315 13 I HN 0.796 nan 8.210 nan 0.000 0.446 14 K N 6.469 126.936 120.400 0.112 0.000 2.345 14 K HA 0.622 4.942 4.320 -0.000 0.000 0.255 14 K C -1.544 175.096 176.600 0.067 0.000 0.934 14 K CA -0.774 55.541 56.287 0.046 0.000 0.801 14 K CB 1.857 34.341 32.500 -0.026 0.000 1.137 14 K HN 0.566 nan 8.250 nan 0.000 0.424 15 Y N -0.861 119.435 120.300 -0.007 0.000 2.536 15 Y HA 0.490 5.040 4.550 -0.000 0.000 0.347 15 Y C -1.104 174.786 175.900 -0.017 0.000 1.000 15 Y CA -1.111 56.974 58.100 -0.025 0.000 1.051 15 Y CB 2.001 40.440 38.460 -0.035 0.000 1.259 15 Y HN 0.583 nan 8.280 nan 0.000 0.468 16 Q N 2.522 122.389 119.800 0.112 0.000 2.372 16 Q HA 0.509 4.849 4.340 -0.000 0.000 0.273 16 Q C -1.987 174.081 176.000 0.113 0.000 1.078 16 Q CA -1.219 54.628 55.803 0.073 0.000 0.806 16 Q CB 3.308 32.038 28.738 -0.013 0.000 1.332 16 Q HN 0.781 nan 8.270 nan 0.000 0.435 17 L N 3.727 125.021 121.223 0.119 0.000 2.301 17 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 17 L C -1.367 175.525 176.870 0.036 0.000 1.022 17 L CA -0.039 54.844 54.840 0.072 0.000 0.854 17 L CB 0.667 42.779 42.059 0.087 0.000 1.226 17 L HN 0.539 nan 8.230 nan 0.000 0.429 18 I N 3.498 124.073 120.570 0.009 0.000 2.392 18 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 18 I C 0.245 176.360 176.117 -0.004 0.000 0.985 18 I CA -0.585 60.714 61.300 -0.003 0.000 1.221 18 I CB 1.578 39.566 38.000 -0.021 0.000 1.366 18 I HN 0.446 nan 8.210 nan 0.000 0.467 19 E N 6.731 126.930 120.200 -0.001 0.000 2.028 19 E HA 0.166 4.516 4.350 -0.000 0.000 0.266 19 E C 0.682 177.280 176.600 -0.003 0.000 0.962 19 E CA -0.492 55.907 56.400 -0.001 0.000 0.784 19 E CB 0.905 30.607 29.700 0.003 0.000 1.114 19 E HN 0.569 nan 8.360 nan 0.000 0.414 20 M N 2.306 121.902 119.600 -0.006 0.000 2.204 20 M HA -0.281 4.199 4.480 -0.000 0.000 0.255 20 M C 1.467 177.766 176.300 -0.001 0.000 1.073 20 M CA 1.953 57.250 55.300 -0.005 0.000 1.084 20 M CB -1.015 31.581 32.600 -0.006 0.000 1.289 20 M HN 0.501 nan 8.290 nan 0.000 0.419 21 E N -0.569 119.632 120.200 0.001 0.000 2.049 21 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 21 E C 2.036 178.639 176.600 0.004 0.000 1.007 21 E CA 1.541 57.943 56.400 0.003 0.000 0.809 21 E CB -0.471 29.231 29.700 0.003 0.000 0.749 21 E HN 0.684 nan 8.360 nan 0.000 0.450 22 G N -0.152 108.650 108.800 0.003 0.000 2.777 22 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.211 22 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.211 22 G C 0.150 175.053 174.900 0.004 0.000 1.149 22 G CA -0.077 45.026 45.100 0.005 0.000 0.785 22 G HN 0.207 nan 8.290 nan 0.000 0.536 23 E N -0.587 119.614 120.200 0.002 0.000 2.360 23 E HA -0.172 4.178 4.350 -0.000 0.000 0.238 23 E C -0.280 176.318 176.600 -0.003 0.000 1.186 23 E CA 0.532 56.931 56.400 -0.001 0.000 0.719 23 E CB -0.851 28.852 29.700 0.005 0.000 1.236 23 E HN 0.465 nan 8.360 nan 0.000 0.386 24 K N 0.243 120.642 120.400 -0.002 0.000 2.206 24 K HA 0.402 4.722 4.320 -0.000 0.000 0.264 24 K C -0.179 176.422 176.600 0.000 0.000 0.967 24 K CA -0.652 55.635 56.287 -0.000 0.000 0.844 24 K CB 2.039 34.541 32.500 0.003 0.000 1.099 24 K HN -0.135 nan 8.250 nan 0.000 0.441 25 V N 5.689 125.602 119.914 -0.001 0.000 2.415 25 V HA -0.038 4.082 4.120 -0.000 0.000 0.267 25 V C 1.060 177.164 176.094 0.017 0.000 1.042 25 V CA 0.029 62.332 62.300 0.004 0.000 1.000 25 V CB 0.608 32.427 31.823 -0.007 0.000 1.015 25 V HN 0.695 nan 8.190 nan 0.000 0.478 26 L N 5.521 126.763 121.223 0.032 0.000 2.109 26 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 26 L C 0.950 177.859 176.870 0.065 0.000 1.086 26 L CA 1.235 56.100 54.840 0.042 0.000 0.760 26 L CB -0.477 41.610 42.059 0.046 0.000 0.910 26 L HN 0.955 nan 8.230 nan 0.000 0.437 27 C N -2.533 116.827 119.300 0.099 0.000 3.292 27 C HA 0.660 5.120 4.460 -0.000 0.000 0.338 27 C C -0.764 174.316 174.990 0.149 0.000 1.323 27 C CA -1.388 57.717 59.018 0.144 0.000 1.232 27 C CB 1.511 29.428 27.740 0.295 0.000 1.517 27 C HN 0.455 nan 8.230 nan 0.000 0.470 28 K N 1.804 122.253 120.400 0.082 0.000 2.522 28 K HA 0.981 5.301 4.320 -0.000 0.000 0.275 28 K C -0.288 176.096 176.600 -0.361 0.000 1.006 28 K CA -0.001 56.194 56.287 -0.153 0.000 0.890 28 K CB 1.793 34.202 32.500 -0.152 0.000 1.475 28 K HN 2.297 nan 8.250 nan 0.000 0.441 29 G N 0.183 108.398 108.800 -0.975 0.000 2.341 29 G HA2 0.453 4.413 3.960 -0.000 0.000 0.299 29 G HA3 0.453 4.413 3.960 -0.000 0.000 0.299 29 G C -2.057 172.458 174.900 -0.641 0.000 1.274 29 G CA -0.714 43.975 45.100 -0.684 0.000 0.853 29 G HN 0.724 nan 8.290 nan 0.000 0.493 30 I N -0.186 120.271 120.570 -0.189 0.000 2.692 30 I HA 0.668 4.838 4.170 -0.000 0.000 0.293 30 I C -0.519 175.657 176.117 0.098 0.000 1.200 30 I CA -1.102 60.185 61.300 -0.022 0.000 1.036 30 I CB 1.955 39.934 38.000 -0.035 0.000 1.258 30 I HN 0.997 nan 8.210 nan 0.000 0.421 31 A N 6.641 129.535 122.820 0.124 0.000 2.260 31 A HA 0.572 4.892 4.320 -0.000 0.000 0.312 31 A C -0.469 177.129 177.584 0.024 0.000 1.321 31 A CA -0.306 51.776 52.037 0.074 0.000 0.928 31 A CB 0.422 19.459 19.000 0.061 0.000 1.158 31 A HN 0.797 nan 8.150 nan 0.000 0.542 32 E N 0.893 121.100 120.200 0.012 0.000 2.222 32 E HA 0.527 4.877 4.350 -0.000 0.000 0.267 32 E C -0.304 176.284 176.600 -0.021 0.000 0.963 32 E CA -0.905 55.493 56.400 -0.003 0.000 0.837 32 E CB 0.931 30.634 29.700 0.004 0.000 1.183 32 E HN 0.632 nan 8.360 nan 0.000 0.403 33 R N 0.809 121.294 120.500 -0.025 0.000 3.525 33 R HA -0.204 4.136 4.340 -0.000 0.000 0.276 33 R C -0.407 175.863 176.300 -0.049 0.000 1.116 33 R CA 0.161 56.243 56.100 -0.029 0.000 0.745 33 R CB -2.045 28.244 30.300 -0.018 0.000 1.185 33 R HN 0.516 nan 8.270 nan 0.000 0.454 34 I N 0.456 120.974 120.570 -0.086 0.000 2.668 34 I HA -0.008 4.162 4.170 -0.000 0.000 0.285 34 I C 1.768 177.828 176.117 -0.094 0.000 1.168 34 I CA 1.634 62.856 61.300 -0.131 0.000 1.424 34 I CB 0.642 38.468 38.000 -0.290 0.000 1.377 34 I HN 0.580 nan 8.210 nan 0.000 0.560 35 G N 5.835 114.595 108.800 -0.066 0.000 2.336 35 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.233 35 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.233 35 G C 0.306 175.191 174.900 -0.024 0.000 1.053 35 G CA -0.208 44.870 45.100 -0.036 0.000 0.625 35 G HN 0.509 nan 8.290 nan 0.000 0.511 36 I N 1.264 121.818 120.570 -0.026 0.000 2.934 36 I HA 0.482 4.652 4.170 -0.000 0.000 0.315 36 I C 0.866 176.973 176.117 -0.016 0.000 0.997 36 I CA -0.809 60.480 61.300 -0.018 0.000 1.184 36 I CB 1.077 39.068 38.000 -0.016 0.000 1.400 36 I HN 0.245 nan 8.210 nan 0.000 0.549 37 E N 1.386 121.579 120.200 -0.012 0.000 2.390 37 E HA 0.251 4.601 4.350 -0.000 0.000 0.261 37 E C 0.592 177.186 176.600 -0.009 0.000 1.076 37 E CA 0.595 56.989 56.400 -0.010 0.000 0.905 37 E CB 0.620 30.316 29.700 -0.007 0.000 0.984 37 E HN 0.808 nan 8.360 nan 0.000 0.427 38 G N 2.964 111.760 108.800 -0.007 0.000 2.295 38 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.287 38 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.287 38 G C 0.005 174.901 174.900 -0.006 0.000 1.055 38 G CA 0.449 45.547 45.100 -0.005 0.000 0.922 38 G HN 0.629 nan 8.290 nan 0.000 0.503 39 S N -0.774 114.920 115.700 -0.011 0.000 2.579 39 S HA 0.738 5.208 4.470 -0.000 0.000 0.275 39 S C 0.423 175.020 174.600 -0.005 0.000 1.345 39 S CA 0.443 58.635 58.200 -0.014 0.000 1.031 39 S CB 1.626 64.810 63.200 -0.026 0.000 0.892 39 S HN 1.502 nan 8.310 nan 0.000 0.529 40 R N -0.082 120.418 120.500 0.001 0.000 2.712 40 R HA 0.678 5.018 4.340 -0.000 0.000 0.272 40 R C -2.095 174.223 176.300 0.030 0.000 1.032 40 R CA -1.130 54.979 56.100 0.015 0.000 0.874 40 R CB 0.763 31.075 30.300 0.019 0.000 1.256 40 R HN 0.551 nan 8.270 nan 0.000 0.468 41 L N 1.429 122.681 121.223 0.050 0.000 2.305 41 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 41 L C -1.365 175.573 176.870 0.114 0.000 1.013 41 L CA -0.649 54.242 54.840 0.086 0.000 0.819 41 L CB 2.124 44.232 42.059 0.082 0.000 1.227 41 L HN 0.537 nan 8.230 nan 0.000 0.417 42 V N 5.542 125.523 119.914 0.113 0.000 2.350 42 V HA 0.337 4.457 4.120 -0.000 0.000 0.276 42 V C -0.427 175.777 176.094 0.184 0.000 1.028 42 V CA -0.376 61.992 62.300 0.113 0.000 0.860 42 V CB 0.871 32.721 31.823 0.046 0.000 0.990 42 V HN 0.800 nan 8.190 nan 0.000 0.453 43 H N 6.123 125.256 119.070 0.106 0.000 2.589 43 H HA 0.587 5.143 4.556 -0.000 0.000 0.335 43 H C -0.510 174.897 175.328 0.131 0.000 1.019 43 H CA -1.017 55.123 56.048 0.153 0.000 1.213 43 H CB 1.097 30.991 29.762 0.221 0.000 1.472 43 H HN 0.568 nan 8.280 nan 0.000 0.508 44 R N 4.006 124.511 120.500 0.008 0.000 2.387 44 R HA 0.367 4.707 4.340 -0.000 0.000 0.314 44 R C -1.121 175.083 176.300 -0.161 0.000 0.958 44 R CA -0.805 55.235 56.100 -0.101 0.000 0.846 44 R CB 2.204 32.468 30.300 -0.059 0.000 1.147 44 R HN 0.245 nan 8.270 nan 0.000 0.447 45 V N 3.701 123.517 119.914 -0.163 0.000 2.320 45 V HA 0.422 4.542 4.120 -0.000 0.000 0.268 45 V C 0.909 176.975 176.094 -0.045 0.000 1.021 45 V CA 0.041 62.284 62.300 -0.096 0.000 0.813 45 V CB 0.453 32.213 31.823 -0.104 0.000 1.054 45 V HN 1.119 nan 8.190 nan 0.000 0.444 46 G N 4.556 113.335 108.800 -0.034 0.000 2.565 46 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.295 46 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.295 46 G C 0.520 175.395 174.900 -0.043 0.000 1.165 46 G CA 0.745 45.828 45.100 -0.029 0.000 0.977 46 G HN 0.537 nan 8.290 nan 0.000 0.546 47 D N 2.104 122.479 120.400 -0.042 0.000 2.224 47 D HA 0.144 4.784 4.640 -0.000 0.000 0.205 47 D C 1.303 177.552 176.300 -0.086 0.000 0.965 47 D CA 1.235 55.203 54.000 -0.053 0.000 0.852 47 D CB -0.075 40.700 40.800 -0.042 0.000 0.947 47 D HN 0.684 nan 8.370 nan 0.000 0.494 48 E N 0.744 120.881 120.200 -0.106 0.000 2.331 48 E HA 0.224 4.574 4.350 -0.000 0.000 0.272 48 E C 0.094 176.524 176.600 -0.284 0.000 1.036 48 E CA -0.177 56.092 56.400 -0.219 0.000 0.864 48 E CB 1.326 30.911 29.700 -0.193 0.000 1.035 48 E HN -0.113 nan 8.360 nan 0.000 0.408 49 K N 3.301 123.477 120.400 -0.374 0.000 2.483 49 K HA 0.188 4.508 4.320 -0.000 0.000 0.256 49 K C -1.255 175.135 176.600 -0.350 0.000 0.961 49 K CA -0.553 55.577 56.287 -0.261 0.000 0.873 49 K CB 0.625 33.043 32.500 -0.137 0.000 1.107 49 K HN 0.543 nan 8.250 nan 0.000 0.432 50 H N 2.533 121.596 119.070 -0.012 0.000 2.459 50 H HA 0.269 4.825 4.556 -0.000 0.000 0.332 50 H C -0.691 174.674 175.328 0.061 0.000 1.094 50 H CA -0.751 55.313 56.048 0.027 0.000 1.224 50 H CB 1.903 31.691 29.762 0.043 0.000 1.449 50 H HN 0.190 nan 8.280 nan 0.000 0.484 51 V N 5.976 125.977 119.914 0.145 0.000 2.370 51 V HA 0.235 4.355 4.120 -0.000 0.000 0.283 51 V C 0.328 176.480 176.094 0.097 0.000 1.023 51 V CA -0.472 61.888 62.300 0.099 0.000 0.857 51 V CB 1.079 32.933 31.823 0.052 0.000 0.985 51 V HN 0.566 nan 8.190 nan 0.000 0.443 52 I N 5.007 125.630 120.570 0.088 0.000 2.355 52 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 52 I C 0.098 176.237 176.117 0.038 0.000 0.999 52 I CA -0.611 60.724 61.300 0.060 0.000 1.163 52 I CB 1.469 39.501 38.000 0.054 0.000 1.316 52 I HN 0.505 nan 8.210 nan 0.000 0.454 53 E N 7.378 127.595 120.200 0.027 0.000 2.289 53 E HA 0.495 4.844 4.350 -0.000 0.000 0.278 53 E C -0.431 176.174 176.600 0.009 0.000 1.032 53 E CA -0.265 56.145 56.400 0.016 0.000 0.854 53 E CB 2.218 31.926 29.700 0.014 0.000 1.046 53 E HN 0.511 nan 8.360 nan 0.000 0.409 54 R N 1.815 122.317 120.500 0.004 0.000 2.824 54 R HA 0.060 4.400 4.340 -0.000 0.000 0.267 54 R C -1.247 175.048 176.300 -0.008 0.000 1.035 54 R CA -0.493 55.605 56.100 -0.003 0.000 0.887 54 R CB 1.220 31.517 30.300 -0.005 0.000 1.262 54 R HN 0.461 nan 8.270 nan 0.000 0.487 55 E N 2.981 123.175 120.200 -0.010 0.000 2.351 55 E HA 0.133 4.483 4.350 -0.000 0.000 0.266 55 E C -0.690 175.898 176.600 -0.019 0.000 1.031 55 E CA 0.321 56.712 56.400 -0.014 0.000 0.911 55 E CB 0.644 30.337 29.700 -0.011 0.000 0.986 55 E HN 0.246 nan 8.360 nan 0.000 0.446 56 L N 6.733 127.940 121.223 -0.027 0.000 2.417 56 L HA 0.251 4.591 4.340 -0.000 0.000 0.259 56 L C -1.680 175.163 176.870 -0.045 0.000 1.023 56 L CA -1.594 53.223 54.840 -0.038 0.000 0.901 56 L CB 1.411 43.439 42.059 -0.051 0.000 1.227 56 L HN 0.422 nan 8.230 nan 0.000 0.454 57 P HA -0.081 nan 4.420 nan 0.000 0.219 57 P C -0.273 177.012 177.300 -0.026 0.000 1.150 57 P CA 1.141 64.227 63.100 -0.024 0.000 0.814 57 P CB 0.221 31.915 31.700 -0.011 0.000 0.787 58 D N -2.969 117.415 120.400 -0.027 0.000 2.752 58 D HA 0.062 4.702 4.640 -0.000 0.000 0.313 58 D C 0.662 176.940 176.300 -0.036 0.000 1.225 58 D CA -0.744 53.253 54.000 -0.005 0.000 0.976 58 D CB -0.160 40.678 40.800 0.064 0.000 1.443 58 D HN -0.178 nan 8.370 nan 0.000 0.515 59 H N -0.655 118.416 119.070 0.001 0.000 2.423 59 H HA 0.024 4.580 4.556 -0.000 0.000 0.297 59 H C 1.617 176.945 175.328 0.001 0.000 1.075 59 H CA 1.913 57.965 56.048 0.006 0.000 1.342 59 H CB 0.271 30.039 29.762 0.010 0.000 1.395 59 H HN 0.595 nan 8.280 nan 0.000 0.530 60 E N 0.658 120.924 120.200 0.111 0.000 2.015 60 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 60 E C 1.637 178.249 176.600 0.019 0.000 0.991 60 E CA 0.961 57.392 56.400 0.053 0.000 0.802 60 E CB 0.222 29.943 29.700 0.035 0.000 0.759 60 E HN 0.330 nan 8.360 nan 0.000 0.447 61 E N 0.288 120.493 120.200 0.007 0.000 2.160 61 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 61 E C 1.769 178.355 176.600 -0.023 0.000 0.991 61 E CA 1.008 57.402 56.400 -0.011 0.000 0.810 61 E CB -0.305 29.387 29.700 -0.013 0.000 0.742 61 E HN 0.393 nan 8.360 nan 0.000 0.466 62 A N 0.769 123.573 122.820 -0.026 0.000 1.873 62 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 62 A C 2.206 179.770 177.584 -0.033 0.000 1.186 62 A CA 1.097 53.112 52.037 -0.037 0.000 0.616 62 A CB -0.531 18.430 19.000 -0.066 0.000 0.823 62 A HN 0.263 nan 8.150 nan 0.000 0.442 63 L N -0.102 121.114 121.223 -0.012 0.000 2.141 63 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 63 L C 2.181 179.008 176.870 -0.071 0.000 1.094 63 L CA 2.353 57.172 54.840 -0.034 0.000 0.763 63 L CB -0.600 41.463 42.059 0.007 0.000 0.908 63 L HN 0.450 nan 8.230 nan 0.000 0.437 64 K N -0.778 119.592 120.400 -0.050 0.000 1.991 64 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 64 K C 2.126 178.678 176.600 -0.081 0.000 1.049 64 K CA 2.091 58.344 56.287 -0.057 0.000 0.932 64 K CB -0.487 31.990 32.500 -0.037 0.000 0.717 64 K HN 0.290 nan 8.250 nan 0.000 0.441 65 L N 1.430 122.609 121.223 -0.074 0.000 2.081 65 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 65 L C 1.887 178.672 176.870 -0.143 0.000 1.080 65 L CA 1.605 56.395 54.840 -0.083 0.000 0.754 65 L CB -0.262 41.764 42.059 -0.055 0.000 0.893 65 L HN 0.304 nan 8.230 nan 0.000 0.433 66 I N -1.320 119.134 120.570 -0.193 0.000 2.142 66 I HA -0.333 3.837 4.170 -0.000 0.000 0.240 66 I C 2.360 178.254 176.117 -0.371 0.000 1.078 66 I CA 1.460 62.533 61.300 -0.379 0.000 1.343 66 I CB -0.384 37.318 38.000 -0.497 0.000 1.046 66 I HN 0.232 nan 8.210 nan 0.000 0.405 67 L N 0.412 121.485 121.223 -0.251 0.000 2.017 67 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 67 L C 2.413 179.192 176.870 -0.151 0.000 1.073 67 L CA 1.275 56.001 54.840 -0.191 0.000 0.745 67 L CB -0.870 41.114 42.059 -0.126 0.000 0.894 67 L HN 0.338 nan 8.230 nan 0.000 0.432 68 N N -0.088 118.537 118.700 -0.125 0.000 2.061 68 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 68 N C 1.839 177.289 175.510 -0.100 0.000 1.030 68 N CA 2.308 55.302 53.050 -0.093 0.000 0.856 68 N CB -0.527 37.916 38.487 -0.074 0.000 1.023 68 N HN 0.485 nan 8.380 nan 0.000 0.424 69 T N -1.089 113.379 114.554 -0.144 0.000 3.067 69 T HA 0.156 4.505 4.350 -0.000 0.000 0.261 69 T C 2.052 176.670 174.700 -0.137 0.000 1.110 69 T CA 0.104 62.123 62.100 -0.135 0.000 1.113 69 T CB -0.252 68.523 68.868 -0.154 0.000 0.917 69 T HN 0.085 nan 8.240 nan 0.000 0.499 70 L N 0.404 121.516 121.223 -0.186 0.000 2.265 70 L HA 0.028 4.367 4.340 -0.000 0.000 0.215 70 L C 2.360 179.207 176.870 -0.037 0.000 1.117 70 L CA 0.709 55.484 54.840 -0.108 0.000 0.782 70 L CB -0.200 41.771 42.059 -0.146 0.000 0.914 70 L HN 0.245 nan 8.230 nan 0.000 0.441 71 V N -1.896 117.989 119.914 -0.049 0.000 3.307 71 V HA -0.017 4.103 4.120 -0.000 0.000 0.244 71 V C 0.446 176.526 176.094 -0.023 0.000 1.196 71 V CA -0.072 62.209 62.300 -0.031 0.000 1.132 71 V CB 0.226 32.025 31.823 -0.039 0.000 0.875 71 V HN 0.335 nan 8.190 nan 0.000 0.468 72 D N 2.092 122.475 120.400 -0.029 0.000 2.662 72 D HA -0.151 4.489 4.640 -0.000 0.000 0.233 72 D C 1.198 177.487 176.300 -0.017 0.000 1.129 72 D CA 0.450 54.435 54.000 -0.025 0.000 0.851 72 D CB 0.493 41.275 40.800 -0.031 0.000 1.152 72 D HN 0.666 nan 8.370 nan 0.000 0.507 73 E N 2.769 122.958 120.200 -0.018 0.000 2.365 73 E HA 0.001 4.351 4.350 -0.000 0.000 0.188 73 E C 0.765 177.353 176.600 -0.020 0.000 1.102 73 E CA -0.009 56.383 56.400 -0.014 0.000 0.927 73 E CB 0.277 29.971 29.700 -0.011 0.000 1.073 73 E HN 0.425 nan 8.360 nan 0.000 0.467 74 K N 0.318 120.697 120.400 -0.035 0.000 2.286 74 K HA 0.194 4.514 4.320 -0.000 0.000 0.203 74 K C 1.327 177.868 176.600 -0.099 0.000 1.078 74 K CA 0.263 56.517 56.287 -0.054 0.000 0.957 74 K CB 0.440 32.905 32.500 -0.059 0.000 1.018 74 K HN 0.148 nan 8.250 nan 0.000 0.484 75 L N 0.331 121.484 121.223 -0.116 0.000 2.769 75 L HA 0.296 4.636 4.340 -0.000 0.000 0.240 75 L C 0.920 177.822 176.870 0.054 0.000 1.163 75 L CA -0.627 54.115 54.840 -0.164 0.000 0.962 75 L CB 0.890 42.812 42.059 -0.227 0.000 1.258 75 L HN 0.011 nan 8.230 nan 0.000 0.513 76 G N -0.489 108.334 108.800 0.038 0.000 2.535 76 G HA2 0.446 4.406 3.960 -0.000 0.000 0.303 76 G HA3 0.446 4.406 3.960 -0.000 0.000 0.303 76 G C 0.272 175.212 174.900 0.067 0.000 1.237 76 G CA -0.181 44.962 45.100 0.071 0.000 0.986 76 G HN -0.164 nan 8.290 nan 0.000 0.494 77 V N -0.529 119.421 119.914 0.060 0.000 3.283 77 V HA 0.243 4.363 4.120 -0.000 0.000 0.265 77 V C -0.039 176.072 176.094 0.028 0.000 1.672 77 V CA 0.263 62.594 62.300 0.052 0.000 1.020 77 V CB -0.122 31.754 31.823 0.087 0.000 0.854 77 V HN 0.648 nan 8.190 nan 0.000 0.408 78 I N -3.390 117.190 120.570 0.017 0.000 2.686 78 I HA 0.527 4.697 4.170 -0.000 0.000 0.295 78 I C 0.787 176.903 176.117 -0.003 0.000 1.114 78 I CA -0.723 60.580 61.300 0.004 0.000 1.038 78 I CB 2.101 40.100 38.000 -0.002 0.000 1.238 78 I HN -0.217 nan 8.210 nan 0.000 0.420 79 K N 1.728 122.126 120.400 -0.004 0.000 2.002 79 K HA -0.016 4.304 4.320 -0.000 0.000 0.209 79 K C -0.227 176.367 176.600 -0.011 0.000 1.048 79 K CA 1.446 57.729 56.287 -0.007 0.000 0.930 79 K CB -0.149 32.347 32.500 -0.005 0.000 0.714 79 K HN 0.673 nan 8.250 nan 0.000 0.438 80 D N -0.895 119.498 120.400 -0.012 0.000 2.494 80 D HA 0.230 4.870 4.640 -0.000 0.000 0.259 80 D C 0.766 177.053 176.300 -0.021 0.000 1.109 80 D CA -0.460 53.531 54.000 -0.016 0.000 1.040 80 D CB 1.214 42.006 40.800 -0.013 0.000 1.175 80 D HN -0.170 nan 8.370 nan 0.000 0.584 81 L N 0.313 121.522 121.223 -0.024 0.000 2.529 81 L HA 0.136 4.476 4.340 -0.000 0.000 0.223 81 L C 1.931 178.787 176.870 -0.023 0.000 1.113 81 L CA 0.387 55.209 54.840 -0.030 0.000 0.861 81 L CB 0.023 42.061 42.059 -0.034 0.000 1.012 81 L HN 0.275 nan 8.230 nan 0.000 0.461 82 K N 0.189 120.579 120.400 -0.018 0.000 2.362 82 K HA -0.123 4.197 4.320 -0.000 0.000 0.200 82 K C 1.685 178.277 176.600 -0.013 0.000 1.046 82 K CA 0.645 56.923 56.287 -0.014 0.000 0.952 82 K CB 0.284 32.778 32.500 -0.011 0.000 0.753 82 K HN 0.263 nan 8.250 nan 0.000 0.466 83 E N 0.515 120.707 120.200 -0.014 0.000 2.150 83 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 83 E C 0.455 177.047 176.600 -0.014 0.000 0.985 83 E CA 0.662 57.055 56.400 -0.012 0.000 0.814 83 E CB -0.067 29.626 29.700 -0.010 0.000 0.752 83 E HN 0.347 nan 8.360 nan 0.000 0.466 84 I N 3.246 123.804 120.570 -0.019 0.000 2.576 84 I HA -0.085 4.085 4.170 -0.000 0.000 0.288 84 I C 1.182 177.287 176.117 -0.019 0.000 1.126 84 I CA 0.112 61.398 61.300 -0.023 0.000 1.362 84 I CB 0.314 38.294 38.000 -0.034 0.000 1.419 84 I HN -0.145 nan 8.210 nan 0.000 0.533 85 D N 5.515 125.905 120.400 -0.017 0.000 2.249 85 D HA 0.134 4.774 4.640 -0.000 0.000 0.205 85 D C 0.624 176.915 176.300 -0.014 0.000 0.962 85 D CA 0.710 54.702 54.000 -0.013 0.000 0.860 85 D CB 0.592 41.386 40.800 -0.010 0.000 0.955 85 D HN 0.641 nan 8.370 nan 0.000 0.505 86 A N -0.298 122.509 122.820 -0.022 0.000 2.601 86 A HA 0.534 4.854 4.320 -0.000 0.000 0.291 86 A C -1.542 176.014 177.584 -0.046 0.000 1.075 86 A CA -0.560 51.462 52.037 -0.025 0.000 0.671 86 A CB 1.588 20.575 19.000 -0.021 0.000 1.277 86 A HN -0.123 nan 8.150 nan 0.000 0.417 87 V N 0.602 120.483 119.914 -0.054 0.000 2.483 87 V HA 0.704 4.824 4.120 -0.000 0.000 0.297 87 V C 0.538 176.523 176.094 -0.183 0.000 1.027 87 V CA -0.004 62.218 62.300 -0.131 0.000 0.855 87 V CB 1.717 33.467 31.823 -0.121 0.000 0.995 87 V HN 1.435 nan 8.190 nan 0.000 0.424 88 G N 2.915 111.564 108.800 -0.252 0.000 2.368 88 G HA2 0.620 4.580 3.960 -0.000 0.000 0.320 88 G HA3 0.620 4.580 3.960 -0.000 0.000 0.320 88 G C -0.748 173.943 174.900 -0.348 0.000 1.158 88 G CA -0.354 44.614 45.100 -0.221 0.000 0.912 88 G HN 0.689 nan 8.290 nan 0.000 0.456 89 H N 1.476 120.471 119.070 -0.124 0.000 2.469 89 H HA 0.326 4.882 4.556 -0.000 0.000 0.342 89 H C -0.248 174.974 175.328 -0.176 0.000 1.115 89 H CA -0.594 55.376 56.048 -0.130 0.000 1.204 89 H CB 2.434 32.111 29.762 -0.141 0.000 1.492 89 H HN 0.451 nan 8.280 nan 0.000 0.499 90 R N 2.737 123.228 120.500 -0.015 0.000 2.248 90 R HA 0.291 4.631 4.340 -0.000 0.000 0.328 90 R C -1.227 175.039 176.300 -0.057 0.000 1.067 90 R CA -0.412 55.654 56.100 -0.058 0.000 0.924 90 R CB 0.181 30.468 30.300 -0.022 0.000 1.013 90 R HN 0.274 nan 8.270 nan 0.000 0.454 91 V N 6.290 126.117 119.914 -0.145 0.000 2.384 91 V HA 0.095 4.215 4.120 -0.000 0.000 0.287 91 V C 1.250 177.389 176.094 0.076 0.000 1.020 91 V CA -0.524 61.735 62.300 -0.068 0.000 0.850 91 V CB 1.620 33.319 31.823 -0.207 0.000 0.987 91 V HN 0.729 nan 8.190 nan 0.000 0.436 92 V N 3.378 123.367 119.914 0.125 0.000 2.233 92 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 92 V C 0.940 177.199 176.094 0.276 0.000 1.050 92 V CA 1.681 64.076 62.300 0.157 0.000 1.010 92 V CB -0.369 31.490 31.823 0.059 0.000 0.637 92 V HN 0.836 nan 8.190 nan 0.000 0.444 93 H N -1.019 118.187 119.070 0.228 0.000 2.505 93 H HA 0.471 5.027 4.556 -0.000 0.000 0.338 93 H C 0.664 176.083 175.328 0.152 0.000 1.057 93 H CA 0.340 56.490 56.048 0.170 0.000 1.202 93 H CB 1.747 31.563 29.762 0.090 0.000 1.466 93 H HN 0.166 nan 8.280 nan 0.000 0.499 94 G N 2.208 111.149 108.800 0.236 0.000 2.850 94 G HA2 0.311 4.271 3.960 -0.000 0.000 0.211 94 G HA3 0.311 4.271 3.960 -0.000 0.000 0.211 94 G C 0.778 175.695 174.900 0.028 0.000 1.124 94 G CA 0.445 45.505 45.100 -0.067 0.000 0.769 94 G HN 1.020 nan 8.290 nan 0.000 0.535 95 G N 0.718 109.585 108.800 0.113 0.000 2.569 95 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.259 95 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.259 95 G C 0.610 175.523 174.900 0.023 0.000 1.263 95 G CA 0.390 45.439 45.100 -0.085 0.000 0.928 95 G HN 0.291 nan 8.290 nan 0.000 0.572 96 E N 0.181 120.421 120.200 0.066 0.000 2.371 96 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 96 E C 2.760 179.308 176.600 -0.088 0.000 1.012 96 E CA 0.553 56.980 56.400 0.045 0.000 0.860 96 E CB 0.087 29.834 29.700 0.078 0.000 0.811 96 E HN 0.466 nan 8.360 nan 0.000 0.502 97 R N 0.248 120.620 120.500 -0.214 0.000 2.070 97 R HA -0.058 4.281 4.340 -0.000 0.000 0.232 97 R C 0.267 176.300 176.300 -0.445 0.000 1.138 97 R CA 0.903 56.750 56.100 -0.421 0.000 0.936 97 R CB -0.186 29.650 30.300 -0.774 0.000 0.839 97 R HN -0.016 nan 8.270 nan 0.000 0.429 98 F N 2.049 121.832 119.950 -0.278 0.000 2.405 98 F HA 0.167 4.694 4.527 -0.000 0.000 0.358 98 F C 1.151 176.835 175.800 -0.194 0.000 1.151 98 F CA -0.171 57.615 58.000 -0.356 0.000 1.161 98 F CB 0.983 39.363 39.000 -1.034 0.000 1.245 98 F HN -0.168 nan 8.300 nan 0.000 0.545 99 K N 2.490 122.942 120.400 0.086 0.000 2.262 99 K HA 0.031 4.351 4.320 -0.000 0.000 0.200 99 K C 0.359 177.046 176.600 0.146 0.000 1.049 99 K CA 0.590 56.928 56.287 0.085 0.000 0.979 99 K CB 0.328 32.862 32.500 0.056 0.000 0.773 99 K HN 0.740 nan 8.250 nan 0.000 0.474 100 E N -0.231 120.094 120.200 0.208 0.000 2.445 100 E HA 0.283 4.633 4.350 -0.000 0.000 0.279 100 E C -1.169 175.611 176.600 0.301 0.000 1.018 100 E CA -0.809 55.724 56.400 0.222 0.000 0.816 100 E CB 0.897 30.691 29.700 0.156 0.000 1.356 100 E HN -0.230 nan 8.360 nan 0.000 0.462 101 S N 0.154 115.985 115.700 0.217 0.000 2.563 101 S HA 0.270 4.740 4.470 -0.000 0.000 0.284 101 S C -0.070 174.622 174.600 0.153 0.000 1.331 101 S CA -0.369 57.918 58.200 0.146 0.000 1.047 101 S CB 0.520 63.737 63.200 0.028 0.000 0.859 101 S HN 0.373 nan 8.310 nan 0.000 0.514 102 V N 2.708 122.690 119.914 0.114 0.000 2.925 102 V HA 0.384 4.504 4.120 -0.000 0.000 0.311 102 V C -0.414 175.709 176.094 0.049 0.000 1.104 102 V CA -1.061 61.316 62.300 0.129 0.000 0.954 102 V CB 1.868 33.837 31.823 0.243 0.000 1.022 102 V HN 0.753 nan 8.190 nan 0.000 0.427 103 L N 4.213 125.472 121.223 0.060 0.000 2.410 103 L HA 0.408 4.748 4.340 -0.000 0.000 0.273 103 L C -0.129 176.768 176.870 0.046 0.000 1.144 103 L CA 0.584 55.448 54.840 0.040 0.000 0.863 103 L CB 0.997 43.081 42.059 0.041 0.000 1.140 103 L HN 0.472 nan 8.230 nan 0.000 0.463 104 V N 6.045 125.972 119.914 0.022 0.000 2.455 104 V HA 0.307 4.427 4.120 -0.000 0.000 0.273 104 V C 0.056 176.167 176.094 0.027 0.000 1.045 104 V CA -0.359 61.951 62.300 0.017 0.000 0.976 104 V CB 0.507 32.314 31.823 -0.026 0.000 0.993 104 V HN 0.980 nan 8.190 nan 0.000 0.475 105 D N 3.487 123.913 120.400 0.044 0.000 2.727 105 D HA 0.297 4.937 4.640 -0.000 0.000 0.264 105 D C 0.743 177.066 176.300 0.038 0.000 1.101 105 D CA -0.732 53.290 54.000 0.037 0.000 1.122 105 D CB 0.776 41.600 40.800 0.041 0.000 1.390 105 D HN 0.149 nan 8.370 nan 0.000 0.606 106 E N -0.075 120.144 120.200 0.031 0.000 2.085 106 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 106 E C 1.605 178.232 176.600 0.044 0.000 0.994 106 E CA 1.097 57.514 56.400 0.029 0.000 0.801 106 E CB -0.041 29.671 29.700 0.021 0.000 0.743 106 E HN 0.467 nan 8.360 nan 0.000 0.453 107 E N 0.470 120.702 120.200 0.053 0.000 2.038 107 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 107 E C 2.348 179.014 176.600 0.110 0.000 1.000 107 E CA 0.841 57.280 56.400 0.065 0.000 0.803 107 E CB -0.355 29.381 29.700 0.061 0.000 0.750 107 E HN 0.105 nan 8.360 nan 0.000 0.448 108 V N 1.411 121.414 119.914 0.148 0.000 2.343 108 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 108 V C 2.524 178.743 176.094 0.210 0.000 1.051 108 V CA 1.273 63.727 62.300 0.257 0.000 1.036 108 V CB -0.459 31.493 31.823 0.215 0.000 0.654 108 V HN 0.137 nan 8.190 nan 0.000 0.451 109 L N 0.112 121.398 121.223 0.105 0.000 2.046 109 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 109 L C 2.452 179.364 176.870 0.071 0.000 1.077 109 L CA 2.144 57.021 54.840 0.060 0.000 0.747 109 L CB -0.689 41.382 42.059 0.019 0.000 0.896 109 L HN 0.268 nan 8.230 nan 0.000 0.432 110 K N -1.106 119.336 120.400 0.069 0.000 2.057 110 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 110 K C 1.970 178.615 176.600 0.074 0.000 1.050 110 K CA 1.223 57.543 56.287 0.054 0.000 0.935 110 K CB -0.177 32.346 32.500 0.038 0.000 0.715 110 K HN 0.363 nan 8.250 nan 0.000 0.439 111 A N 0.837 123.728 122.820 0.119 0.000 2.015 111 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 111 A C 1.971 179.694 177.584 0.232 0.000 1.163 111 A CA 1.081 53.196 52.037 0.131 0.000 0.646 111 A CB -0.435 18.642 19.000 0.127 0.000 0.806 111 A HN 0.329 nan 8.150 nan 0.000 0.448 112 I N -0.719 120.018 120.570 0.278 0.000 2.333 112 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 112 I C 2.399 178.593 176.117 0.128 0.000 1.106 112 I CA 1.162 62.614 61.300 0.254 0.000 1.411 112 I CB -0.395 37.715 38.000 0.182 0.000 1.082 112 I HN 0.406 nan 8.210 nan 0.000 0.420 113 E N 0.861 121.109 120.200 0.079 0.000 2.085 113 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 113 E C 1.969 178.584 176.600 0.025 0.000 0.994 113 E CA 1.239 57.662 56.400 0.038 0.000 0.801 113 E CB -0.106 29.608 29.700 0.023 0.000 0.743 113 E HN 0.504 nan 8.360 nan 0.000 0.453 114 E N 0.183 120.399 120.200 0.028 0.000 2.204 114 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 114 E C 1.915 178.504 176.600 -0.018 0.000 0.990 114 E CA 0.850 57.251 56.400 0.002 0.000 0.821 114 E CB 0.188 29.884 29.700 -0.007 0.000 0.750 114 E HN 0.078 nan 8.360 nan 0.000 0.477 115 V N 0.181 120.092 119.914 -0.005 0.000 3.235 115 V HA -0.100 4.020 4.120 -0.000 0.000 0.259 115 V C 1.993 178.028 176.094 -0.098 0.000 1.133 115 V CA 0.810 63.074 62.300 -0.061 0.000 1.128 115 V CB 0.219 32.039 31.823 -0.006 0.000 0.757 115 V HN 0.172 nan 8.190 nan 0.000 0.469 116 S N 1.011 116.694 115.700 -0.029 0.000 2.392 116 S HA -0.153 4.317 4.470 -0.000 0.000 0.232 116 S C -0.247 174.319 174.600 -0.057 0.000 1.041 116 S CA 2.062 60.248 58.200 -0.024 0.000 1.026 116 S CB -1.167 62.033 63.200 0.000 0.000 0.845 116 S HN 0.525 nan 8.310 nan 0.000 0.465 117 P HA 0.020 nan 4.420 nan 0.000 0.228 117 P C 0.800 178.048 177.300 -0.087 0.000 1.151 117 P CA 0.739 63.811 63.100 -0.047 0.000 0.770 117 P CB -0.119 31.574 31.700 -0.011 0.000 0.786 118 L N -1.921 119.173 121.223 -0.215 0.000 2.599 118 L HA 0.205 4.545 4.340 -0.000 0.000 0.230 118 L C 0.935 177.592 176.870 -0.355 0.000 1.141 118 L CA 0.195 54.787 54.840 -0.413 0.000 0.877 118 L CB -0.164 41.376 42.059 -0.866 0.000 1.009 118 L HN -0.077 nan 8.230 nan 0.000 0.447 119 A N -0.990 121.746 122.820 -0.139 0.000 3.464 119 A HA 0.399 4.719 4.320 -0.000 0.000 0.243 119 A C -2.096 175.522 177.584 0.056 0.000 1.100 119 A CA -0.467 51.602 52.037 0.053 0.000 0.957 119 A CB -0.032 19.104 19.000 0.226 0.000 1.340 119 A HN -0.067 nan 8.150 nan 0.000 0.645 120 P HA -0.119 nan 4.420 nan 0.000 0.221 120 P C 1.170 178.440 177.300 -0.049 0.000 1.145 120 P CA 0.920 64.007 63.100 -0.023 0.000 0.795 120 P CB 0.188 31.868 31.700 -0.034 0.000 0.775 121 L N -2.567 118.604 121.223 -0.088 0.000 2.558 121 L HA 0.007 4.347 4.340 -0.000 0.000 0.225 121 L C 2.019 178.612 176.870 -0.462 0.000 1.128 121 L CA 0.694 55.374 54.840 -0.266 0.000 0.868 121 L CB -0.393 41.473 42.059 -0.322 0.000 1.006 121 L HN 0.203 nan 8.230 nan 0.000 0.454 122 H N -2.150 116.917 119.070 -0.005 0.000 2.179 122 H HA 0.148 4.704 4.556 -0.000 0.000 0.246 122 H C 1.426 176.757 175.328 0.006 0.000 0.904 122 H CA 0.122 56.172 56.048 0.003 0.000 1.113 122 H CB 0.070 29.836 29.762 0.006 0.000 1.396 122 H HN 0.103 nan 8.280 nan 0.000 0.484 123 N N 1.855 120.647 118.700 0.153 0.000 2.037 123 N HA -0.118 4.622 4.740 -0.000 0.000 0.196 123 N C -1.121 174.401 175.510 0.019 0.000 1.034 123 N CA 1.542 54.646 53.050 0.091 0.000 0.861 123 N CB -1.332 37.211 38.487 0.092 0.000 1.039 123 N HN 0.240 nan 8.380 nan 0.000 0.427 124 P HA -0.171 nan 4.420 nan 0.000 0.215 124 P C 0.894 178.135 177.300 -0.097 0.000 1.163 124 P CA 2.085 65.159 63.100 -0.044 0.000 0.894 124 P CB -0.148 31.527 31.700 -0.042 0.000 0.791 125 A N -1.149 121.605 122.820 -0.109 0.000 2.067 125 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 125 A C 2.015 179.476 177.584 -0.205 0.000 1.158 125 A CA 1.539 53.438 52.037 -0.231 0.000 0.661 125 A CB -1.143 17.779 19.000 -0.130 0.000 0.801 125 A HN 0.145 nan 8.150 nan 0.000 0.452 126 N N 0.502 119.152 118.700 -0.083 0.000 2.080 126 N HA -0.088 4.652 4.740 -0.000 0.000 0.189 126 N C 1.666 177.099 175.510 -0.129 0.000 1.036 126 N CA 1.352 54.364 53.050 -0.064 0.000 0.846 126 N CB -0.633 37.844 38.487 -0.017 0.000 1.015 126 N HN 0.471 nan 8.380 nan 0.000 0.423 127 L N 0.879 122.031 121.223 -0.118 0.000 2.043 127 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 127 L C 2.445 179.222 176.870 -0.155 0.000 1.075 127 L CA 1.159 55.919 54.840 -0.133 0.000 0.752 127 L CB -0.389 41.622 42.059 -0.080 0.000 0.891 127 L HN 0.176 nan 8.230 nan 0.000 0.432 128 M N -0.833 118.661 119.600 -0.177 0.000 2.144 128 M HA -0.197 4.282 4.480 -0.000 0.000 0.260 128 M C 2.255 178.471 176.300 -0.139 0.000 1.067 128 M CA 2.003 57.189 55.300 -0.190 0.000 1.095 128 M CB -0.919 31.456 32.600 -0.375 0.000 1.365 128 M HN 0.420 nan 8.290 nan 0.000 0.406 129 G N 0.289 109.002 108.800 -0.144 0.000 2.394 129 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.215 129 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.215 129 G C 1.449 176.301 174.900 -0.080 0.000 1.165 129 G CA 0.465 45.555 45.100 -0.016 0.000 0.784 129 G HN 0.380 nan 8.290 nan 0.000 0.535 130 I N 0.522 120.860 120.570 -0.385 0.000 2.113 130 I HA -0.187 3.983 4.170 -0.000 0.000 0.238 130 I C 2.824 178.813 176.117 -0.214 0.000 1.070 130 I CA 1.408 62.344 61.300 -0.605 0.000 1.332 130 I CB -0.230 37.413 38.000 -0.594 0.000 1.044 130 I HN 0.099 nan 8.210 nan 0.000 0.402 131 K N 0.887 121.201 120.400 -0.143 0.000 2.103 131 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 131 K C 2.241 178.820 176.600 -0.035 0.000 1.048 131 K CA 1.593 57.836 56.287 -0.073 0.000 0.930 131 K CB -0.312 32.152 32.500 -0.059 0.000 0.716 131 K HN 0.353 nan 8.250 nan 0.000 0.444 132 A N 1.475 124.283 122.820 -0.020 0.000 1.933 132 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 132 A C 2.363 179.960 177.584 0.022 0.000 1.175 132 A CA 1.782 53.825 52.037 0.012 0.000 0.628 132 A CB -0.568 18.456 19.000 0.039 0.000 0.814 132 A HN 0.337 nan 8.150 nan 0.000 0.444 133 A N -0.412 122.436 122.820 0.045 0.000 1.898 133 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 133 A C 2.235 179.845 177.584 0.043 0.000 1.181 133 A CA 1.643 53.725 52.037 0.076 0.000 0.620 133 A CB -0.530 18.597 19.000 0.211 0.000 0.819 133 A HN 0.526 nan 8.150 nan 0.000 0.442 134 M N -0.737 118.876 119.600 0.022 0.000 2.229 134 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 134 M C 2.226 178.528 176.300 0.003 0.000 1.063 134 M CA 1.909 57.215 55.300 0.010 0.000 1.114 134 M CB -0.353 32.242 32.600 -0.007 0.000 1.387 134 M HN 0.473 nan 8.290 nan 0.000 0.420 135 K N 1.383 121.783 120.400 -0.000 0.000 2.001 135 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 135 K C 1.681 178.279 176.600 -0.003 0.000 1.048 135 K CA 1.226 57.512 56.287 -0.002 0.000 0.932 135 K CB -0.030 32.468 32.500 -0.003 0.000 0.715 135 K HN 0.286 nan 8.250 nan 0.000 0.437 136 L N 0.684 121.905 121.223 -0.002 0.000 2.418 136 L HA 0.067 4.407 4.340 -0.000 0.000 0.218 136 L C 0.697 177.561 176.870 -0.011 0.000 1.125 136 L CA 0.277 55.112 54.840 -0.009 0.000 0.835 136 L CB 0.196 42.247 42.059 -0.014 0.000 0.953 136 L HN 0.131 nan 8.230 nan 0.000 0.454 137 L N 1.553 122.773 121.223 -0.005 0.000 2.637 137 L HA 0.334 4.674 4.340 -0.000 0.000 0.241 137 L C -2.326 174.544 176.870 -0.001 0.000 1.398 137 L CA -1.662 53.174 54.840 -0.006 0.000 0.895 137 L CB 0.553 42.608 42.059 -0.007 0.000 1.183 137 L HN -0.139 nan 8.230 nan 0.000 0.497 138 P HA 0.080 nan 4.420 nan 0.000 0.265 138 P C 1.036 178.336 177.300 0.000 0.000 1.193 138 P CA 1.035 64.135 63.100 -0.000 0.000 0.765 138 P CB 1.274 32.972 31.700 -0.002 0.000 0.823 139 G N 1.616 110.418 108.800 0.003 0.000 2.299 139 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.237 139 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.237 139 G C 0.017 174.920 174.900 0.004 0.000 1.027 139 G CA 0.033 45.135 45.100 0.003 0.000 0.619 139 G HN 0.553 nan 8.290 nan 0.000 0.513 140 V N 4.515 124.431 119.914 0.004 0.000 2.479 140 V HA 0.385 4.505 4.120 -0.000 0.000 0.281 140 V C -1.017 175.084 176.094 0.011 0.000 1.031 140 V CA -0.777 61.525 62.300 0.004 0.000 1.038 140 V CB 0.905 32.728 31.823 -0.000 0.000 0.981 140 V HN 0.368 nan 8.190 nan 0.000 0.478 141 P HA 0.182 nan 4.420 nan 0.000 0.271 141 P C -0.871 176.444 177.300 0.025 0.000 1.216 141 P CA -0.264 62.846 63.100 0.016 0.000 0.776 141 P CB 0.656 32.363 31.700 0.011 0.000 0.881 142 N N 0.900 119.625 118.700 0.042 0.000 2.362 142 N HA 0.450 5.190 4.740 -0.000 0.000 0.298 142 N C -1.017 174.527 175.510 0.055 0.000 1.048 142 N CA -0.733 52.367 53.050 0.085 0.000 0.858 142 N CB 1.693 40.267 38.487 0.143 0.000 1.218 142 N HN 0.072 nan 8.380 nan 0.000 0.488 143 V N 1.011 120.956 119.914 0.052 0.000 2.495 143 V HA 0.758 4.878 4.120 -0.000 0.000 0.298 143 V C -0.330 175.731 176.094 -0.055 0.000 1.031 143 V CA -0.878 61.415 62.300 -0.011 0.000 0.871 143 V CB 1.488 33.293 31.823 -0.030 0.000 0.988 143 V HN 0.815 nan 8.190 nan 0.000 0.432 144 A N 4.902 127.608 122.820 -0.189 0.000 2.274 144 A HA 0.785 5.105 4.320 -0.000 0.000 0.309 144 A C -0.647 176.555 177.584 -0.636 0.000 1.226 144 A CA -0.418 51.342 52.037 -0.462 0.000 0.853 144 A CB 0.947 19.530 19.000 -0.696 0.000 1.146 144 A HN 0.697 nan 8.150 nan 0.000 0.518 145 V N 3.096 122.666 119.914 -0.573 0.000 2.409 145 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 145 V C -0.953 174.875 176.094 -0.444 0.000 1.020 145 V CA -0.265 61.790 62.300 -0.407 0.000 0.848 145 V CB 0.730 32.446 31.823 -0.178 0.000 0.990 145 V HN 0.700 nan 8.190 nan 0.000 0.430 146 F N 2.275 122.203 119.950 -0.038 0.000 2.405 146 F HA 0.373 4.900 4.527 -0.000 0.000 0.355 146 F C 1.425 177.224 175.800 -0.003 0.000 1.121 146 F CA -0.510 57.476 58.000 -0.023 0.000 1.112 146 F CB 1.004 39.995 39.000 -0.015 0.000 1.126 146 F HN 0.456 nan 8.300 nan 0.000 0.481 147 D N 0.870 121.372 120.400 0.171 0.000 2.271 147 D HA -0.156 4.484 4.640 -0.000 0.000 0.207 147 D C 2.177 178.524 176.300 0.079 0.000 0.983 147 D CA 1.855 55.935 54.000 0.133 0.000 0.878 147 D CB 0.033 40.944 40.800 0.185 0.000 0.920 147 D HN 0.632 nan 8.370 nan 0.000 0.479 148 T N -3.146 111.423 114.554 0.026 0.000 3.044 148 T HA 0.360 4.710 4.350 -0.000 0.000 0.250 148 T C 1.917 176.620 174.700 0.005 0.000 1.081 148 T CA 0.526 62.566 62.100 -0.099 0.000 1.040 148 T CB 0.377 69.054 68.868 -0.318 0.000 0.962 148 T HN 0.009 nan 8.240 nan 0.000 0.506 149 A N 1.498 124.369 122.820 0.086 0.000 1.898 149 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 149 A C 1.874 179.513 177.584 0.090 0.000 1.181 149 A CA 1.174 53.280 52.037 0.115 0.000 0.620 149 A CB -1.182 17.955 19.000 0.228 0.000 0.819 149 A HN 0.486 nan 8.150 nan 0.000 0.442 150 F N 0.805 120.669 119.950 -0.144 0.000 2.250 150 F HA -0.201 4.326 4.527 -0.000 0.000 0.301 150 F C 2.030 177.720 175.800 -0.185 0.000 1.077 150 F CA 1.773 59.656 58.000 -0.194 0.000 1.348 150 F CB -0.294 38.538 39.000 -0.280 0.000 1.040 150 F HN 0.415 nan 8.300 nan 0.000 0.509 151 H N -0.875 118.123 119.070 -0.120 0.000 2.539 151 H HA 0.115 4.670 4.556 -0.000 0.000 0.267 151 H C 1.808 177.023 175.328 -0.188 0.000 0.982 151 H CA 0.415 56.317 56.048 -0.244 0.000 1.146 151 H CB -0.132 29.525 29.762 -0.175 0.000 1.382 151 H HN 0.326 nan 8.280 nan 0.000 0.577 152 Q N 0.562 120.341 119.800 -0.035 0.000 2.500 152 Q HA -0.047 4.293 4.340 -0.000 0.000 0.213 152 Q C 1.648 177.613 176.000 -0.058 0.000 0.974 152 Q CA 0.958 56.736 55.803 -0.042 0.000 0.918 152 Q CB -0.192 28.540 28.738 -0.011 0.000 0.980 152 Q HN 0.604 nan 8.270 nan 0.000 0.505 153 T N -2.856 111.643 114.554 -0.091 0.000 3.081 153 T HA 0.158 4.508 4.350 -0.000 0.000 0.255 153 T C 1.084 175.748 174.700 -0.060 0.000 1.113 153 T CA -0.242 61.811 62.100 -0.077 0.000 1.082 153 T CB 0.011 68.812 68.868 -0.112 0.000 0.939 153 T HN 0.048 nan 8.240 nan 0.000 0.506 154 I N 4.510 125.043 120.570 -0.063 0.000 2.741 154 I HA 0.096 4.266 4.170 -0.000 0.000 0.288 154 I C -1.653 174.531 176.117 0.112 0.000 1.192 154 I CA -1.657 59.631 61.300 -0.020 0.000 1.426 154 I CB 0.316 38.301 38.000 -0.025 0.000 1.367 154 I HN 0.130 nan 8.210 nan 0.000 0.563 155 P HA 0.025 nan 4.420 nan 0.000 0.273 155 P C -0.052 177.155 177.300 -0.154 0.000 1.250 155 P CA -0.277 62.822 63.100 -0.003 0.000 0.793 155 P CB 0.637 32.294 31.700 -0.072 0.000 1.011 156 Q N 0.455 120.050 119.800 -0.342 0.000 2.084 156 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 156 Q C 2.023 177.614 176.000 -0.681 0.000 0.978 156 Q CA 1.767 57.045 55.803 -0.875 0.000 0.844 156 Q CB -0.335 28.094 28.738 -0.516 0.000 0.898 156 Q HN 0.575 nan 8.270 nan 0.000 0.426 157 K N -0.201 119.977 120.400 -0.370 0.000 2.362 157 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 157 K C 1.508 177.951 176.600 -0.263 0.000 1.045 157 K CA 1.485 57.611 56.287 -0.268 0.000 0.936 157 K CB -0.044 32.353 32.500 -0.172 0.000 0.747 157 K HN 0.095 nan 8.250 nan 0.000 0.467 158 A N 0.487 123.130 122.820 -0.295 0.000 2.192 158 A HA 0.113 4.433 4.320 -0.000 0.000 0.208 158 A C 1.450 178.900 177.584 -0.222 0.000 1.220 158 A CA -0.234 51.680 52.037 -0.206 0.000 0.900 158 A CB -0.141 18.776 19.000 -0.139 0.000 0.937 158 A HN 0.549 nan 8.150 nan 0.000 0.487 159 Y N -1.335 118.808 120.300 -0.262 0.000 2.458 159 Y HA 0.601 5.151 4.550 -0.000 0.000 0.254 159 Y C 0.115 175.760 175.900 -0.424 0.000 1.120 159 Y CA -0.986 56.908 58.100 -0.343 0.000 1.282 159 Y CB -0.397 37.897 38.460 -0.278 0.000 1.109 159 Y HN -0.015 nan 8.280 nan 0.000 0.526 160 L N 2.127 123.072 121.223 -0.464 0.000 2.290 160 L HA 0.258 4.598 4.340 -0.000 0.000 0.284 160 L C -0.786 175.926 176.870 -0.263 0.000 1.078 160 L CA -0.759 53.906 54.840 -0.292 0.000 0.815 160 L CB 0.442 42.328 42.059 -0.288 0.000 1.162 160 L HN 0.084 nan 8.230 nan 0.000 0.435 161 Y N 1.216 121.541 120.300 0.041 0.000 2.301 161 Y HA 0.223 4.773 4.550 -0.000 0.000 0.328 161 Y C 0.901 176.833 175.900 0.054 0.000 1.242 161 Y CA -0.446 57.683 58.100 0.049 0.000 1.323 161 Y CB 1.001 39.498 38.460 0.062 0.000 1.266 161 Y HN 0.612 nan 8.280 nan 0.000 0.527 162 A N 4.447 127.394 122.820 0.212 0.000 2.958 162 A HA 0.330 4.650 4.320 -0.000 0.000 0.247 162 A C 0.034 177.708 177.584 0.150 0.000 1.679 162 A CA -0.037 52.080 52.037 0.133 0.000 1.345 162 A CB -1.979 17.075 19.000 0.091 0.000 1.013 162 A HN 0.624 nan 8.150 nan 0.000 0.641 163 I N -4.150 116.539 120.570 0.199 0.000 3.067 163 I HA 0.665 4.835 4.170 -0.000 0.000 0.312 163 I C -2.771 173.493 176.117 0.244 0.000 1.073 163 I CA -3.244 58.187 61.300 0.218 0.000 1.016 163 I CB 1.118 39.260 38.000 0.237 0.000 1.227 163 I HN -0.115 nan 8.210 nan 0.000 0.456 164 P HA -0.087 nan 4.420 nan 0.000 0.261 164 P C -0.257 177.146 177.300 0.172 0.000 1.173 164 P CA 0.385 63.563 63.100 0.130 0.000 0.760 164 P CB 0.107 31.773 31.700 -0.056 0.000 0.783 165 Y N 3.551 123.879 120.300 0.046 0.000 2.274 165 Y HA -0.225 4.325 4.550 -0.000 0.000 0.290 165 Y C 1.822 177.785 175.900 0.106 0.000 1.145 165 Y CA 1.638 59.794 58.100 0.094 0.000 1.203 165 Y CB -0.265 38.229 38.460 0.057 0.000 0.984 165 Y HN 0.371 nan 8.280 nan 0.000 0.533 166 E N -0.653 119.523 120.200 -0.041 0.000 2.169 166 E HA -0.293 4.057 4.350 -0.000 0.000 0.202 166 E C 1.748 178.254 176.600 -0.157 0.000 1.016 166 E CA 2.144 58.441 56.400 -0.173 0.000 0.817 166 E CB -0.682 28.856 29.700 -0.270 0.000 0.736 166 E HN 0.586 nan 8.360 nan 0.000 0.462 167 Y N -1.467 118.863 120.300 0.051 0.000 2.352 167 Y HA -0.159 4.391 4.550 -0.000 0.000 0.292 167 Y C 2.088 178.039 175.900 0.084 0.000 1.136 167 Y CA 0.962 59.134 58.100 0.121 0.000 1.227 167 Y CB -0.589 37.931 38.460 0.101 0.000 0.991 167 Y HN 0.219 nan 8.280 nan 0.000 0.545 168 Y N 0.602 120.884 120.300 -0.031 0.000 2.269 168 Y HA -0.076 4.474 4.550 -0.000 0.000 0.294 168 Y C 2.084 177.863 175.900 -0.202 0.000 1.120 168 Y CA 1.422 59.447 58.100 -0.125 0.000 1.159 168 Y CB -0.313 37.987 38.460 -0.267 0.000 1.024 168 Y HN 0.081 nan 8.280 nan 0.000 0.532 169 E N 0.405 120.362 120.200 -0.405 0.000 2.049 169 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 169 E C 2.121 178.527 176.600 -0.322 0.000 1.007 169 E CA 1.851 58.032 56.400 -0.365 0.000 0.809 169 E CB -0.131 29.431 29.700 -0.229 0.000 0.749 169 E HN 0.387 nan 8.360 nan 0.000 0.450 170 K N -0.493 119.740 120.400 -0.278 0.000 2.098 170 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 170 K C 1.015 177.295 176.600 -0.534 0.000 1.051 170 K CA 1.025 57.059 56.287 -0.422 0.000 0.957 170 K CB 0.202 32.402 32.500 -0.501 0.000 0.738 170 K HN 0.120 nan 8.250 nan 0.000 0.447 171 Y N 0.381 120.657 120.300 -0.041 0.000 2.500 171 Y HA 0.285 4.835 4.550 -0.000 0.000 0.246 171 Y C -0.372 175.541 175.900 0.022 0.000 1.146 171 Y CA -0.591 57.513 58.100 0.006 0.000 1.230 171 Y CB 1.022 39.510 38.460 0.047 0.000 1.214 171 Y HN -0.138 nan 8.280 nan 0.000 0.526 172 K N 0.773 121.161 120.400 -0.019 0.000 3.150 172 K HA -0.202 4.118 4.320 -0.000 0.000 0.267 172 K C -0.612 176.202 176.600 0.356 0.000 1.028 172 K CA 0.584 56.850 56.287 -0.035 0.000 0.753 172 K CB -2.001 30.542 32.500 0.072 0.000 1.288 172 K HN 0.481 nan 8.250 nan 0.000 0.473 173 I N 2.342 123.068 120.570 0.259 0.000 2.329 173 I HA 0.078 4.248 4.170 -0.000 0.000 0.295 173 I C 1.180 177.503 176.117 0.344 0.000 1.109 173 I CA 0.083 61.433 61.300 0.082 0.000 1.297 173 I CB 0.197 38.047 38.000 -0.249 0.000 1.433 173 I HN 0.213 nan 8.210 nan 0.000 0.509 174 R N 5.589 126.312 120.500 0.372 0.000 2.810 174 R HA 0.546 4.886 4.340 -0.000 0.000 0.266 174 R C -0.780 175.600 176.300 0.133 0.000 1.061 174 R CA -1.152 55.068 56.100 0.200 0.000 0.943 174 R CB 1.199 31.535 30.300 0.060 0.000 1.237 174 R HN 0.377 nan 8.270 nan 0.000 0.459 175 R N 0.911 121.369 120.500 -0.070 0.000 2.347 175 R HA 0.106 4.445 4.340 -0.000 0.000 0.304 175 R C -0.538 175.595 176.300 -0.279 0.000 1.072 175 R CA 0.157 56.240 56.100 -0.029 0.000 0.980 175 R CB 0.343 30.569 30.300 -0.123 0.000 0.986 175 R HN 0.684 nan 8.270 nan 0.000 0.448 176 Y N 3.298 123.607 120.300 0.016 0.000 2.464 176 Y HA 0.271 4.821 4.550 -0.000 0.000 0.288 176 Y C 1.269 176.908 175.900 -0.435 0.000 1.133 176 Y CA 0.931 58.896 58.100 -0.226 0.000 1.223 176 Y CB 0.259 38.521 38.460 -0.331 0.000 1.187 176 Y HN 0.978 nan 8.280 nan 0.000 0.539 177 G N 0.273 108.832 108.800 -0.401 0.000 2.755 177 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 177 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 177 G C -0.974 173.499 174.900 -0.712 0.000 1.427 177 G CA -0.636 44.136 45.100 -0.547 0.000 0.873 177 G HN 0.098 nan 8.290 nan 0.000 0.580 178 F N -1.451 118.511 119.950 0.019 0.000 2.824 178 F HA 0.698 5.225 4.527 -0.000 0.000 0.330 178 F C 1.105 177.001 175.800 0.160 0.000 1.175 178 F CA 0.134 58.150 58.000 0.027 0.000 0.974 178 F CB 1.266 40.117 39.000 -0.248 0.000 1.430 178 F HN 0.867 nan 8.300 nan 0.000 0.507 179 H N -1.437 117.815 119.070 0.303 0.000 2.899 179 H HA -0.169 4.387 4.556 -0.000 0.000 0.282 179 H C 1.399 176.824 175.328 0.161 0.000 1.198 179 H CA 0.020 56.082 56.048 0.023 0.000 1.140 179 H CB -1.336 28.263 29.762 -0.272 0.000 1.317 179 H HN 0.847 nan 8.280 nan 0.000 0.375 180 G N 0.374 109.334 108.800 0.267 0.000 2.459 180 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 180 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 180 G C 1.820 176.743 174.900 0.038 0.000 1.183 180 G CA 1.594 46.719 45.100 0.042 0.000 0.776 180 G HN 0.585 nan 8.290 nan 0.000 0.552 181 T N -2.023 112.538 114.554 0.011 0.000 3.072 181 T HA 0.060 4.410 4.350 -0.000 0.000 0.266 181 T C 2.289 176.960 174.700 -0.047 0.000 1.127 181 T CA 1.725 63.796 62.100 -0.049 0.000 1.107 181 T CB -0.035 68.812 68.868 -0.034 0.000 0.910 181 T HN 0.192 nan 8.240 nan 0.000 0.513 182 S N -0.007 115.670 115.700 -0.039 0.000 2.387 182 S HA -0.046 4.424 4.470 -0.000 0.000 0.221 182 S C 1.983 176.562 174.600 -0.035 0.000 1.041 182 S CA 0.270 58.451 58.200 -0.032 0.000 0.959 182 S CB -0.527 62.584 63.200 -0.149 0.000 0.843 182 S HN 0.689 nan 8.310 nan 0.000 0.488 183 H N 1.145 120.247 119.070 0.054 0.000 2.387 183 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 183 H C 2.392 177.588 175.328 -0.220 0.000 1.099 183 H CA 1.715 57.807 56.048 0.074 0.000 1.315 183 H CB -0.279 29.672 29.762 0.315 0.000 1.380 183 H HN 0.382 nan 8.280 nan 0.000 0.513 184 R N 0.021 120.201 120.500 -0.533 0.000 2.075 184 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 184 R C 2.293 178.377 176.300 -0.359 0.000 1.126 184 R CA 1.259 56.741 56.100 -1.030 0.000 0.963 184 R CB -0.400 29.223 30.300 -1.128 0.000 0.858 184 R HN 0.240 nan 8.270 nan 0.000 0.435 185 Y N 0.984 121.128 120.300 -0.259 0.000 2.145 185 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 185 Y C 1.986 177.831 175.900 -0.091 0.000 1.145 185 Y CA 1.810 59.824 58.100 -0.144 0.000 1.148 185 Y CB -0.397 38.004 38.460 -0.097 0.000 0.981 185 Y HN 0.021 nan 8.280 nan 0.000 0.507 186 V N -1.178 118.606 119.914 -0.218 0.000 2.488 186 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 186 V C 2.297 178.279 176.094 -0.186 0.000 1.046 186 V CA 1.839 63.978 62.300 -0.269 0.000 1.053 186 V CB -1.408 30.377 31.823 -0.064 0.000 0.679 186 V HN 0.514 nan 8.190 nan 0.000 0.458 187 S N 1.149 116.789 115.700 -0.100 0.000 2.368 187 S HA -0.303 4.167 4.470 -0.000 0.000 0.225 187 S C 2.092 176.646 174.600 -0.077 0.000 1.030 187 S CA 1.939 60.114 58.200 -0.041 0.000 0.999 187 S CB -0.663 62.566 63.200 0.048 0.000 0.844 187 S HN 0.746 nan 8.310 nan 0.000 0.459 188 K N 1.265 121.585 120.400 -0.133 0.000 2.025 188 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 188 K C 2.526 179.035 176.600 -0.152 0.000 1.049 188 K CA 1.227 57.444 56.287 -0.116 0.000 0.933 188 K CB -0.203 32.231 32.500 -0.111 0.000 0.714 188 K HN 0.279 nan 8.250 nan 0.000 0.438 189 R N 0.605 120.933 120.500 -0.287 0.000 2.096 189 R HA -0.043 4.296 4.340 -0.000 0.000 0.235 189 R C 1.956 178.158 176.300 -0.164 0.000 1.127 189 R CA 1.705 57.629 56.100 -0.293 0.000 0.968 189 R CB -0.685 29.284 30.300 -0.551 0.000 0.861 189 R HN 0.342 nan 8.270 nan 0.000 0.440 190 A N 0.282 123.019 122.820 -0.139 0.000 1.877 190 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 190 A C 2.396 179.953 177.584 -0.045 0.000 1.186 190 A CA 1.811 53.804 52.037 -0.073 0.000 0.620 190 A CB -1.166 17.801 19.000 -0.055 0.000 0.822 190 A HN 0.490 nan 8.150 nan 0.000 0.443 191 A N -0.306 122.490 122.820 -0.040 0.000 1.908 191 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 191 A C 1.911 179.484 177.584 -0.018 0.000 1.181 191 A CA 1.865 53.892 52.037 -0.017 0.000 0.627 191 A CB -0.581 18.416 19.000 -0.004 0.000 0.818 191 A HN 0.647 nan 8.150 nan 0.000 0.445 192 E N -0.396 119.785 120.200 -0.033 0.000 2.077 192 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 192 E C 1.833 178.421 176.600 -0.019 0.000 0.989 192 E CA 1.345 57.730 56.400 -0.025 0.000 0.800 192 E CB -0.282 29.397 29.700 -0.034 0.000 0.746 192 E HN 0.715 nan 8.360 nan 0.000 0.452 193 I N 0.697 121.252 120.570 -0.026 0.000 2.361 193 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 193 I C 1.900 178.013 176.117 -0.007 0.000 1.133 193 I CA 0.918 62.209 61.300 -0.016 0.000 1.413 193 I CB -0.071 37.917 38.000 -0.019 0.000 1.073 193 I HN 0.114 nan 8.210 nan 0.000 0.424 194 L N 0.447 121.666 121.223 -0.007 0.000 2.554 194 L HA 0.160 4.500 4.340 -0.000 0.000 0.226 194 L C 1.475 178.347 176.870 0.002 0.000 1.137 194 L CA 0.425 55.265 54.840 -0.000 0.000 0.863 194 L CB -0.554 41.507 42.059 0.002 0.000 0.985 194 L HN 0.449 nan 8.230 nan 0.000 0.451 195 G N 1.044 109.844 108.800 -0.000 0.000 2.221 195 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.265 195 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.265 195 G C 0.064 174.966 174.900 0.004 0.000 1.041 195 G CA 0.289 45.390 45.100 0.002 0.000 0.807 195 G HN 0.406 nan 8.290 nan 0.000 0.502 196 K N -0.561 119.842 120.400 0.006 0.000 2.426 196 K HA 0.429 4.749 4.320 -0.000 0.000 0.251 196 K C 0.211 176.819 176.600 0.014 0.000 0.941 196 K CA -1.014 55.280 56.287 0.011 0.000 0.808 196 K CB 1.845 34.354 32.500 0.016 0.000 1.265 196 K HN 0.110 nan 8.250 nan 0.000 0.432 197 K N 1.766 122.175 120.400 0.016 0.000 2.448 197 K HA -0.015 4.305 4.320 -0.000 0.000 0.278 197 K C 1.053 177.675 176.600 0.037 0.000 1.009 197 K CA -0.157 56.142 56.287 0.020 0.000 0.995 197 K CB 0.482 32.990 32.500 0.013 0.000 0.917 197 K HN 0.345 nan 8.250 nan 0.000 0.481 198 L N 3.644 124.893 121.223 0.042 0.000 2.131 198 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 198 L C 1.023 177.958 176.870 0.108 0.000 1.092 198 L CA 1.913 56.792 54.840 0.065 0.000 0.759 198 L CB -0.298 41.796 42.059 0.058 0.000 0.903 198 L HN 0.603 nan 8.230 nan 0.000 0.435 199 E N 0.037 120.290 120.200 0.089 0.000 2.511 199 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 199 E C 0.828 177.476 176.600 0.081 0.000 1.066 199 E CA 0.755 57.215 56.400 0.101 0.000 0.871 199 E CB -0.176 29.540 29.700 0.027 0.000 0.863 199 E HN 0.740 nan 8.360 nan 0.000 0.520 200 E N 0.397 120.664 120.200 0.111 0.000 2.887 200 E HA 0.216 4.566 4.350 -0.000 0.000 0.206 200 E C -0.408 176.327 176.600 0.225 0.000 0.983 200 E CA -0.150 56.319 56.400 0.116 0.000 1.141 200 E CB 0.256 29.960 29.700 0.007 0.000 1.061 200 E HN 0.075 nan 8.360 nan 0.000 0.468 201 L N 1.233 122.614 121.223 0.264 0.000 2.408 201 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 201 L C -0.532 176.375 176.870 0.061 0.000 0.986 201 L CA -1.018 53.908 54.840 0.143 0.000 0.820 201 L CB 2.490 44.596 42.059 0.077 0.000 1.303 201 L HN 0.012 nan 8.230 nan 0.000 0.411 202 K N 4.551 124.934 120.400 -0.028 0.000 2.292 202 K HA 0.571 4.891 4.320 -0.000 0.000 0.270 202 K C -0.992 175.575 176.600 -0.055 0.000 1.062 202 K CA -0.211 56.001 56.287 -0.124 0.000 0.916 202 K CB 1.149 33.547 32.500 -0.171 0.000 1.166 202 K HN 0.397 nan 8.250 nan 0.000 0.458 203 I N 4.212 124.760 120.570 -0.036 0.000 2.404 203 I HA 0.364 4.534 4.170 -0.000 0.000 0.293 203 I C -0.146 175.970 176.117 -0.001 0.000 0.992 203 I CA -0.852 60.443 61.300 -0.010 0.000 1.149 203 I CB 1.599 39.608 38.000 0.014 0.000 1.315 203 I HN 0.369 nan 8.210 nan 0.000 0.446 204 I N 5.272 125.842 120.570 0.000 0.000 2.330 204 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 204 I C 0.115 176.244 176.117 0.019 0.000 1.001 204 I CA -0.321 60.998 61.300 0.032 0.000 1.193 204 I CB 1.529 39.559 38.000 0.050 0.000 1.345 204 I HN 0.586 nan 8.210 nan 0.000 0.461 205 T N 2.258 116.871 114.554 0.100 0.000 2.794 205 T HA 0.425 4.775 4.350 -0.000 0.000 0.280 205 T C -0.459 174.382 174.700 0.235 0.000 0.987 205 T CA -0.673 61.523 62.100 0.160 0.000 0.993 205 T CB 0.943 70.006 68.868 0.325 0.000 0.939 205 T HN 0.544 nan 8.240 nan 0.000 0.449 206 C N 5.077 124.438 119.300 0.102 0.000 2.242 206 C HA 0.349 4.809 4.460 -0.000 0.000 0.317 206 C C 0.467 175.560 174.990 0.172 0.000 1.087 206 C CA -0.937 58.164 59.018 0.138 0.000 1.535 206 C CB -1.683 26.050 27.740 -0.012 0.000 1.893 206 C HN 0.981 nan 8.230 nan 0.000 0.426 207 H N 3.790 122.919 119.070 0.098 0.000 3.067 207 H HA 0.376 4.932 4.556 -0.000 0.000 0.265 207 H C -0.751 174.562 175.328 -0.025 0.000 1.234 207 H CA 0.242 56.235 56.048 -0.091 0.000 1.452 207 H CB 0.178 29.693 29.762 -0.412 0.000 1.527 207 H HN 0.665 nan 8.280 nan 0.000 0.486 208 I N 5.788 126.272 120.570 -0.144 0.000 2.428 208 I HA 0.308 4.477 4.170 -0.000 0.000 0.279 208 I C 0.642 176.720 176.117 -0.065 0.000 1.040 208 I CA -0.204 61.094 61.300 -0.004 0.000 1.171 208 I CB 1.453 39.535 38.000 0.137 0.000 1.312 208 I HN 0.605 nan 8.210 nan 0.000 0.470 209 G N 3.500 112.270 108.800 -0.051 0.000 3.107 209 G HA2 0.090 4.050 3.960 -0.000 0.000 0.233 209 G HA3 0.090 4.050 3.960 -0.000 0.000 0.233 209 G C 0.368 175.327 174.900 0.098 0.000 1.168 209 G CA -0.362 44.725 45.100 -0.021 0.000 0.801 209 G HN 0.436 nan 8.290 nan 0.000 0.605 210 N N -0.232 118.520 118.700 0.087 0.000 2.223 210 N HA -0.034 4.706 4.740 -0.000 0.000 0.185 210 N C 1.010 176.613 175.510 0.154 0.000 1.016 210 N CA 1.093 54.211 53.050 0.113 0.000 0.863 210 N CB -0.104 38.433 38.487 0.083 0.000 0.983 210 N HN 0.472 nan 8.380 nan 0.000 0.429 211 G N -0.685 108.238 108.800 0.204 0.000 2.417 211 G HA2 0.669 4.629 3.960 -0.000 0.000 0.334 211 G HA3 0.669 4.629 3.960 -0.000 0.000 0.334 211 G C -1.483 173.627 174.900 0.350 0.000 1.150 211 G CA -0.307 44.966 45.100 0.289 0.000 0.923 211 G HN 0.302 nan 8.290 nan 0.000 0.485 212 A N 0.531 123.565 122.820 0.357 0.000 2.455 212 A HA 0.868 5.188 4.320 -0.000 0.000 0.300 212 A C -0.208 177.566 177.584 0.316 0.000 1.040 212 A CA -0.126 52.095 52.037 0.307 0.000 0.697 212 A CB 1.654 20.729 19.000 0.125 0.000 1.265 212 A HN 1.947 nan 8.150 nan 0.000 0.407 213 S N 0.374 116.323 115.700 0.416 0.000 2.579 213 S HA 0.815 5.285 4.470 -0.000 0.000 0.272 213 S C -1.060 173.753 174.600 0.355 0.000 1.141 213 S CA -0.675 57.725 58.200 0.334 0.000 0.843 213 S CB 1.418 64.899 63.200 0.468 0.000 1.122 213 S HN 1.159 nan 8.310 nan 0.000 0.468 214 V N 1.043 121.048 119.914 0.152 0.000 2.581 214 V HA 0.897 5.017 4.120 -0.000 0.000 0.303 214 V C 0.256 176.386 176.094 0.060 0.000 1.041 214 V CA -0.361 62.063 62.300 0.206 0.000 0.907 214 V CB 1.452 33.364 31.823 0.148 0.000 0.994 214 V HN 1.311 nan 8.190 nan 0.000 0.442 215 A N 2.903 125.654 122.820 -0.114 0.000 2.365 215 A HA 0.912 5.232 4.320 -0.000 0.000 0.318 215 A C -0.223 177.269 177.584 -0.153 0.000 1.091 215 A CA -0.466 51.392 52.037 -0.298 0.000 0.763 215 A CB 1.618 20.308 19.000 -0.516 0.000 1.248 215 A HN 1.324 nan 8.150 nan 0.000 0.442 216 A N 1.737 124.330 122.820 -0.378 0.000 2.280 216 A HA 0.573 4.893 4.320 -0.000 0.000 0.320 216 A C -0.605 176.856 177.584 -0.206 0.000 1.366 216 A CA -0.342 51.513 52.037 -0.304 0.000 0.938 216 A CB 0.059 18.732 19.000 -0.545 0.000 1.157 216 A HN 1.100 nan 8.150 nan 0.000 0.536 217 V N 4.167 124.029 119.914 -0.086 0.000 2.240 217 V HA 0.210 4.330 4.120 -0.000 0.000 0.265 217 V C 0.413 176.465 176.094 -0.069 0.000 1.073 217 V CA -0.429 61.855 62.300 -0.026 0.000 0.857 217 V CB 0.504 32.418 31.823 0.152 0.000 1.114 217 V HN 0.830 nan 8.190 nan 0.000 0.469 218 K N 4.181 124.494 120.400 -0.145 0.000 2.273 218 K HA 0.265 4.585 4.320 -0.000 0.000 0.287 218 K C -0.475 176.030 176.600 -0.159 0.000 1.089 218 K CA -0.441 55.679 56.287 -0.279 0.000 0.909 218 K CB 0.082 32.383 32.500 -0.331 0.000 1.123 218 K HN 0.551 nan 8.250 nan 0.000 0.473 219 Y N 2.025 122.329 120.300 0.008 0.000 3.689 219 Y HA -0.276 4.274 4.550 -0.000 0.000 0.221 219 Y C 1.024 176.942 175.900 0.030 0.000 1.247 219 Y CA 1.250 59.359 58.100 0.014 0.000 1.671 219 Y CB -2.225 36.238 38.460 0.004 0.000 1.521 219 Y HN 1.033 nan 8.280 nan 0.000 0.632 220 G N -1.449 107.450 108.800 0.166 0.000 2.241 220 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 220 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 220 G C 0.321 175.331 174.900 0.182 0.000 0.998 220 G CA 0.167 45.369 45.100 0.170 0.000 0.621 220 G HN 0.433 nan 8.290 nan 0.000 0.519 221 K N -0.011 120.438 120.400 0.082 0.000 2.164 221 K HA 0.570 4.890 4.320 -0.000 0.000 0.258 221 K C -0.010 176.473 176.600 -0.194 0.000 0.951 221 K CA -0.520 55.741 56.287 -0.045 0.000 0.844 221 K CB 2.302 34.786 32.500 -0.027 0.000 1.099 221 K HN 0.230 nan 8.250 nan 0.000 0.435 222 C N 2.951 121.960 119.300 -0.485 0.000 2.585 222 C HA 0.157 4.617 4.460 -0.000 0.000 0.406 222 C C 1.472 176.284 174.990 -0.297 0.000 1.312 222 C CA -0.250 58.476 59.018 -0.487 0.000 1.924 222 C CB -0.518 26.746 27.740 -0.793 0.000 2.578 222 C HN 0.717 nan 8.230 nan 0.000 0.580 223 V N 4.347 124.102 119.914 -0.266 0.000 3.635 223 V HA 0.302 4.422 4.120 -0.000 0.000 0.266 223 V C 0.277 176.213 176.094 -0.263 0.000 1.316 223 V CA 0.944 63.110 62.300 -0.223 0.000 1.060 223 V CB -0.142 31.564 31.823 -0.194 0.000 0.820 223 V HN 0.919 nan 8.190 nan 0.000 0.447 224 D N -1.618 118.550 120.400 -0.387 0.000 2.685 224 D HA 0.402 5.042 4.640 -0.000 0.000 0.236 224 D C -1.174 174.784 176.300 -0.569 0.000 1.233 224 D CA 0.101 53.823 54.000 -0.463 0.000 0.760 224 D CB 2.580 43.020 40.800 -0.600 0.000 1.410 224 D HN 0.020 nan 8.370 nan 0.000 0.439 225 T N -0.630 113.702 114.554 -0.371 0.000 2.900 225 T HA 0.377 4.727 4.350 -0.000 0.000 0.303 225 T C 1.091 175.804 174.700 0.022 0.000 1.142 225 T CA 0.269 62.202 62.100 -0.277 0.000 1.007 225 T CB 1.375 69.874 68.868 -0.615 0.000 1.156 225 T HN 0.280 nan 8.240 nan 0.000 0.490 226 S N 3.866 119.611 115.700 0.074 0.000 2.368 226 S HA 0.070 4.540 4.470 -0.000 0.000 0.224 226 S C 1.127 175.751 174.600 0.039 0.000 1.029 226 S CA 0.597 58.782 58.200 -0.025 0.000 0.988 226 S CB -0.538 62.418 63.200 -0.407 0.000 0.838 226 S HN 0.709 nan 8.310 nan 0.000 0.462 227 M N 1.174 120.803 119.600 0.048 0.000 2.198 227 M HA 0.432 4.912 4.480 -0.000 0.000 0.315 227 M C 1.169 177.579 176.300 0.184 0.000 1.134 227 M CA 0.244 55.631 55.300 0.145 0.000 1.171 227 M CB 0.711 33.447 32.600 0.227 0.000 1.413 227 M HN 0.467 nan 8.290 nan 0.000 0.467 228 G N -0.105 108.882 108.800 0.312 0.000 3.341 228 G HA2 0.224 4.184 3.960 -0.000 0.000 0.177 228 G HA3 0.224 4.184 3.960 -0.000 0.000 0.177 228 G C 0.056 175.261 174.900 0.508 0.000 1.236 228 G CA -0.321 45.028 45.100 0.415 0.000 0.888 228 G HN 0.685 nan 8.290 nan 0.000 0.644 229 F N 1.970 122.189 119.950 0.448 0.000 2.202 229 F HA 0.087 4.614 4.527 -0.000 0.000 0.301 229 F C 1.483 177.637 175.800 0.590 0.000 1.082 229 F CA 1.796 60.106 58.000 0.517 0.000 1.313 229 F CB -0.081 39.140 39.000 0.370 0.000 1.024 229 F HN 0.460 nan 8.300 nan 0.000 0.495 230 T N -4.219 110.629 114.554 0.488 0.000 2.838 230 T HA 0.419 4.769 4.350 -0.000 0.000 0.292 230 T C -2.462 172.382 174.700 0.240 0.000 1.113 230 T CA -1.721 60.557 62.100 0.295 0.000 1.008 230 T CB 1.561 70.561 68.868 0.220 0.000 1.259 230 T HN -0.295 nan 8.240 nan 0.000 0.520 231 P HA 0.289 nan 4.420 nan 0.000 0.253 231 P C 0.889 178.199 177.300 0.017 0.000 1.281 231 P CA -0.032 63.010 63.100 -0.098 0.000 0.792 231 P CB -0.216 31.289 31.700 -0.325 0.000 1.193 232 L N -0.818 120.449 121.223 0.074 0.000 2.270 232 L HA 0.050 4.390 4.340 -0.000 0.000 0.210 232 L C 1.367 178.289 176.870 0.087 0.000 1.104 232 L CA 0.901 55.779 54.840 0.064 0.000 0.804 232 L CB -0.401 41.696 42.059 0.064 0.000 0.937 232 L HN 0.021 nan 8.230 nan 0.000 0.450 233 E N -1.037 119.242 120.200 0.131 0.000 2.390 233 E HA 0.372 4.721 4.350 -0.000 0.000 0.261 233 E C 0.717 177.376 176.600 0.098 0.000 1.076 233 E CA 0.598 57.083 56.400 0.142 0.000 0.905 233 E CB 0.446 30.271 29.700 0.208 0.000 0.984 233 E HN 0.201 nan 8.360 nan 0.000 0.427 234 G N 2.449 111.312 108.800 0.104 0.000 2.545 234 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.240 234 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.240 234 G C -0.305 174.578 174.900 -0.030 0.000 1.172 234 G CA -0.257 44.835 45.100 -0.014 0.000 0.949 234 G HN 0.569 nan 8.290 nan 0.000 0.574 235 L N 0.840 121.958 121.223 -0.175 0.000 2.482 235 L HA 0.351 4.691 4.340 -0.000 0.000 0.273 235 L C 1.352 178.187 176.870 -0.059 0.000 1.228 235 L CA -0.604 54.155 54.840 -0.135 0.000 0.827 235 L CB 0.285 42.225 42.059 -0.198 0.000 1.099 235 L HN 0.449 nan 8.230 nan 0.000 0.494 236 V N 2.905 122.762 119.914 -0.094 0.000 2.529 236 V HA 0.022 4.142 4.120 -0.000 0.000 0.292 236 V C 0.547 176.671 176.094 0.051 0.000 1.028 236 V CA 0.576 62.878 62.300 0.004 0.000 1.074 236 V CB 0.670 32.529 31.823 0.061 0.000 0.958 236 V HN 0.625 nan 8.190 nan 0.000 0.481 237 M N 2.951 122.636 119.600 0.142 0.000 2.861 237 M HA 0.488 4.968 4.480 -0.000 0.000 0.294 237 M C 1.605 178.036 176.300 0.218 0.000 1.185 237 M CA -0.037 55.379 55.300 0.192 0.000 0.809 237 M CB 1.147 33.827 32.600 0.133 0.000 1.722 237 M HN 0.604 nan 8.290 nan 0.000 0.496 238 G N -0.323 108.587 108.800 0.182 0.000 2.459 238 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 238 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 238 G C 1.172 176.158 174.900 0.143 0.000 1.183 238 G CA 1.859 47.049 45.100 0.150 0.000 0.776 238 G HN 0.769 nan 8.290 nan 0.000 0.552 239 T N -3.250 111.362 114.554 0.096 0.000 3.058 239 T HA 0.394 4.744 4.350 -0.000 0.000 0.278 239 T C 0.805 175.523 174.700 0.031 0.000 0.974 239 T CA -0.495 61.638 62.100 0.055 0.000 0.893 239 T CB 0.506 69.354 68.868 -0.034 0.000 1.138 239 T HN 0.142 nan 8.240 nan 0.000 0.529 240 R N 1.621 122.148 120.500 0.045 0.000 2.474 240 R HA 0.515 4.855 4.340 -0.000 0.000 0.295 240 R C 1.255 177.584 176.300 0.048 0.000 0.980 240 R CA 0.178 56.289 56.100 0.018 0.000 0.934 240 R CB 1.409 31.716 30.300 0.011 0.000 1.101 240 R HN 0.324 nan 8.270 nan 0.000 0.469 241 S N 1.123 116.841 115.700 0.029 0.000 2.489 241 S HA 0.023 4.493 4.470 -0.000 0.000 0.228 241 S C 1.165 175.803 174.600 0.063 0.000 0.995 241 S CA 0.297 58.528 58.200 0.052 0.000 0.934 241 S CB -0.255 62.966 63.200 0.035 0.000 0.771 241 S HN 1.000 nan 8.310 nan 0.000 0.522 242 G N 1.666 110.500 108.800 0.057 0.000 2.601 242 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.261 242 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.261 242 G C -0.980 173.968 174.900 0.080 0.000 1.289 242 G CA -0.127 45.012 45.100 0.066 0.000 0.920 242 G HN 0.469 nan 8.290 nan 0.000 0.571 243 D N 0.849 121.312 120.400 0.105 0.000 2.531 243 D HA 0.377 5.017 4.640 -0.000 0.000 0.239 243 D C 0.618 176.970 176.300 0.087 0.000 1.144 243 D CA 1.470 55.536 54.000 0.112 0.000 0.869 243 D CB 0.662 41.544 40.800 0.137 0.000 1.160 243 D HN 0.919 nan 8.370 nan 0.000 0.484 244 L N -0.307 120.963 121.223 0.078 0.000 2.479 244 L HA 0.426 4.766 4.340 -0.000 0.000 0.255 244 L C -0.338 176.574 176.870 0.070 0.000 1.026 244 L CA -1.223 53.659 54.840 0.070 0.000 0.842 244 L CB 0.793 42.892 42.059 0.066 0.000 1.444 244 L HN -0.032 nan 8.230 nan 0.000 0.409 245 D N 2.198 122.637 120.400 0.064 0.000 2.660 245 D HA 0.013 4.653 4.640 -0.000 0.000 0.253 245 D C -1.513 174.845 176.300 0.098 0.000 1.256 245 D CA -0.600 53.440 54.000 0.066 0.000 0.914 245 D CB 1.051 41.880 40.800 0.048 0.000 1.137 245 D HN 0.472 nan 8.370 nan 0.000 0.542 246 P HA -0.215 nan 4.420 nan 0.000 0.218 246 P C 0.830 178.303 177.300 0.289 0.000 1.150 246 P CA 1.909 65.109 63.100 0.168 0.000 0.841 246 P CB 0.177 31.955 31.700 0.131 0.000 0.784 247 A N -1.599 121.354 122.820 0.221 0.000 2.016 247 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 247 A C 2.131 179.912 177.584 0.328 0.000 1.162 247 A CA 0.680 52.890 52.037 0.288 0.000 0.662 247 A CB -1.279 17.800 19.000 0.133 0.000 0.812 247 A HN 0.105 nan 8.150 nan 0.000 0.450 248 I N 0.287 120.976 120.570 0.199 0.000 2.118 248 I HA -0.224 3.946 4.170 -0.000 0.000 0.241 248 I C -0.549 175.688 176.117 0.200 0.000 1.070 248 I CA 1.762 63.165 61.300 0.172 0.000 1.327 248 I CB -1.084 36.977 38.000 0.101 0.000 1.034 248 I HN 0.201 nan 8.210 nan 0.000 0.405 249 P HA -0.187 nan 4.420 nan 0.000 0.216 249 P C 1.586 178.841 177.300 -0.075 0.000 1.153 249 P CA 1.694 64.758 63.100 -0.061 0.000 0.858 249 P CB -0.116 31.434 31.700 -0.250 0.000 0.789 250 F N -2.381 117.635 119.950 0.110 0.000 2.186 250 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 250 F C 2.259 178.130 175.800 0.119 0.000 1.090 250 F CA 1.067 59.123 58.000 0.095 0.000 1.307 250 F CB -1.295 37.757 39.000 0.086 0.000 1.019 250 F HN -0.148 nan 8.300 nan 0.000 0.489 251 F N 0.958 121.030 119.950 0.202 0.000 2.075 251 F HA -0.189 4.338 4.527 -0.000 0.000 0.297 251 F C 2.200 178.045 175.800 0.075 0.000 1.113 251 F CA 1.560 59.631 58.000 0.118 0.000 1.218 251 F CB -0.521 38.537 39.000 0.098 0.000 0.984 251 F HN -0.138 nan 8.300 nan 0.000 0.472 252 I N -0.166 120.525 120.570 0.202 0.000 2.226 252 I HA -0.363 3.807 4.170 -0.000 0.000 0.245 252 I C 2.428 178.526 176.117 -0.031 0.000 1.100 252 I CA 1.583 62.926 61.300 0.072 0.000 1.374 252 I CB -0.549 37.524 38.000 0.121 0.000 1.057 252 I HN 0.237 nan 8.210 nan 0.000 0.413 253 M N -0.046 119.545 119.600 -0.015 0.000 2.080 253 M HA -0.240 4.240 4.480 -0.000 0.000 0.260 253 M C 2.352 178.624 176.300 -0.046 0.000 1.068 253 M CA 1.836 57.119 55.300 -0.028 0.000 1.109 253 M CB -0.459 32.125 32.600 -0.027 0.000 1.342 253 M HN 0.198 nan 8.290 nan 0.000 0.405 254 E N 0.218 120.381 120.200 -0.062 0.000 2.072 254 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 254 E C 1.798 178.303 176.600 -0.158 0.000 0.982 254 E CA 0.874 57.222 56.400 -0.086 0.000 0.803 254 E CB 0.229 29.891 29.700 -0.063 0.000 0.755 254 E HN 0.268 nan 8.360 nan 0.000 0.453 255 K N 0.394 120.622 120.400 -0.287 0.000 2.365 255 K HA -0.062 4.258 4.320 -0.000 0.000 0.199 255 K C 1.315 177.827 176.600 -0.145 0.000 1.045 255 K CA 0.769 56.884 56.287 -0.288 0.000 0.962 255 K CB 0.166 32.376 32.500 -0.484 0.000 0.759 255 K HN 0.251 nan 8.250 nan 0.000 0.469 256 E N -0.708 119.430 120.200 -0.102 0.000 2.539 256 E HA 0.097 4.447 4.350 -0.000 0.000 0.215 256 E C -0.067 176.512 176.600 -0.035 0.000 0.965 256 E CA 0.037 56.405 56.400 -0.052 0.000 1.019 256 E CB 0.844 30.526 29.700 -0.031 0.000 1.059 256 E HN 0.283 nan 8.360 nan 0.000 0.496 257 G N 2.600 111.378 108.800 -0.037 0.000 2.385 257 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.294 257 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.294 257 G C -0.227 174.665 174.900 -0.014 0.000 1.070 257 G CA 0.123 45.210 45.100 -0.022 0.000 1.172 257 G HN 0.181 nan 8.290 nan 0.000 0.516 258 I N 1.017 121.579 120.570 -0.014 0.000 2.499 258 I HA 0.361 4.530 4.170 -0.000 0.000 0.288 258 I C 0.915 177.027 176.117 -0.009 0.000 1.048 258 I CA -0.724 60.571 61.300 -0.009 0.000 1.062 258 I CB 2.066 40.061 38.000 -0.009 0.000 1.238 258 I HN 0.481 nan 8.210 nan 0.000 0.426 259 S N 5.513 121.210 115.700 -0.004 0.000 2.589 259 S HA 0.276 4.746 4.470 -0.000 0.000 0.265 259 S C -1.963 172.631 174.600 -0.010 0.000 1.342 259 S CA -0.837 57.360 58.200 -0.005 0.000 1.005 259 S CB 0.813 64.011 63.200 -0.003 0.000 0.909 259 S HN 0.409 nan 8.310 nan 0.000 0.555 260 P HA -0.114 nan 4.420 nan 0.000 0.218 260 P C 1.638 178.944 177.300 0.010 0.000 1.148 260 P CA 1.076 64.157 63.100 -0.031 0.000 0.822 260 P CB 0.026 31.697 31.700 -0.049 0.000 0.784 261 Q N 0.772 120.577 119.800 0.009 0.000 2.020 261 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 261 Q C 2.052 178.098 176.000 0.077 0.000 0.982 261 Q CA 1.877 57.704 55.803 0.040 0.000 0.838 261 Q CB -0.893 27.853 28.738 0.012 0.000 0.899 261 Q HN 0.275 nan 8.270 nan 0.000 0.423 262 E N -0.561 119.662 120.200 0.038 0.000 2.130 262 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 262 E C 1.868 178.487 176.600 0.031 0.000 0.998 262 E CA 1.448 57.866 56.400 0.030 0.000 0.806 262 E CB -0.232 29.476 29.700 0.014 0.000 0.738 262 E HN 0.360 nan 8.360 nan 0.000 0.459 263 M N 0.008 119.626 119.600 0.030 0.000 2.123 263 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 263 M C 2.072 178.393 176.300 0.036 0.000 1.069 263 M CA 1.403 56.712 55.300 0.015 0.000 1.133 263 M CB -0.435 32.151 32.600 -0.023 0.000 1.356 263 M HN 0.124 nan 8.290 nan 0.000 0.415 264 Y N 0.886 121.155 120.300 -0.051 0.000 2.165 264 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 264 Y C 1.724 177.610 175.900 -0.023 0.000 1.155 264 Y CA 2.336 60.412 58.100 -0.040 0.000 1.164 264 Y CB -0.565 37.872 38.460 -0.038 0.000 0.978 264 Y HN 0.318 nan 8.280 nan 0.000 0.513 265 D N 0.397 120.821 120.400 0.041 0.000 2.104 265 D HA -0.230 4.410 4.640 -0.000 0.000 0.194 265 D C 2.304 178.540 176.300 -0.107 0.000 0.994 265 D CA 2.099 56.071 54.000 -0.047 0.000 0.830 265 D CB -0.482 40.334 40.800 0.026 0.000 0.959 265 D HN 0.475 nan 8.370 nan 0.000 0.452 266 I N 0.457 120.992 120.570 -0.058 0.000 2.208 266 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 266 I C 2.273 178.352 176.117 -0.063 0.000 1.097 266 I CA 0.698 61.974 61.300 -0.041 0.000 1.363 266 I CB -0.121 37.877 38.000 -0.003 0.000 1.051 266 I HN 0.003 nan 8.210 nan 0.000 0.413 267 L N 0.031 121.190 121.223 -0.107 0.000 2.362 267 L HA -0.169 4.171 4.340 -0.000 0.000 0.219 267 L C 2.075 178.844 176.870 -0.168 0.000 1.134 267 L CA 1.166 55.936 54.840 -0.117 0.000 0.807 267 L CB -0.522 41.456 42.059 -0.134 0.000 0.927 267 L HN 0.425 nan 8.230 nan 0.000 0.447 268 N N -0.692 117.859 118.700 -0.248 0.000 2.460 268 N HA -0.008 4.732 4.740 -0.000 0.000 0.193 268 N C 1.480 176.896 175.510 -0.156 0.000 1.080 268 N CA 0.177 53.066 53.050 -0.268 0.000 0.869 268 N CB 0.594 38.781 38.487 -0.500 0.000 1.201 268 N HN 0.240 nan 8.380 nan 0.000 0.457 269 K N 0.046 120.359 120.400 -0.145 0.000 2.387 269 K HA 0.189 4.509 4.320 -0.000 0.000 0.197 269 K C 0.974 177.450 176.600 -0.207 0.000 1.127 269 K CA 0.320 56.519 56.287 -0.148 0.000 0.950 269 K CB 0.671 33.090 32.500 -0.135 0.000 1.017 269 K HN -0.112 nan 8.250 nan 0.000 0.519 270 K N 0.461 120.777 120.400 -0.139 0.000 2.374 270 K HA 0.237 4.557 4.320 -0.000 0.000 0.202 270 K C 0.193 176.872 176.600 0.132 0.000 1.040 270 K CA -0.096 56.131 56.287 -0.099 0.000 1.085 270 K CB 1.137 33.630 32.500 -0.011 0.000 0.873 270 K HN -0.058 nan 8.250 nan 0.000 0.539 271 S N -0.709 115.040 115.700 0.082 0.000 2.496 271 S HA 0.557 5.027 4.470 -0.000 0.000 0.260 271 S C 0.826 175.523 174.600 0.163 0.000 1.122 271 S CA -0.212 58.065 58.200 0.127 0.000 1.019 271 S CB 0.403 63.642 63.200 0.065 0.000 1.226 271 S HN 0.437 nan 8.310 nan 0.000 0.502 272 G N 0.573 109.456 108.800 0.137 0.000 2.627 272 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.312 272 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.312 272 G C 0.933 175.949 174.900 0.193 0.000 1.299 272 G CA 0.359 45.554 45.100 0.159 0.000 0.989 272 G HN 0.713 nan 8.290 nan 0.000 0.547 273 V N 0.090 120.129 119.914 0.208 0.000 2.282 273 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 273 V C 2.260 178.469 176.094 0.191 0.000 1.057 273 V CA 3.106 65.514 62.300 0.180 0.000 1.032 273 V CB -1.010 30.893 31.823 0.133 0.000 0.645 273 V HN 0.596 nan 8.190 nan 0.000 0.447 274 Y N 1.456 121.813 120.300 0.095 0.000 2.128 274 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 274 Y C 2.344 178.313 175.900 0.115 0.000 1.154 274 Y CA 2.055 60.212 58.100 0.094 0.000 1.149 274 Y CB -0.796 37.701 38.460 0.060 0.000 0.976 274 Y HN 0.216 nan 8.280 nan 0.000 0.505 275 G N 0.282 109.284 108.800 0.337 0.000 2.446 275 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 275 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 275 G C 1.655 176.657 174.900 0.170 0.000 1.168 275 G CA 1.265 46.512 45.100 0.245 0.000 0.771 275 G HN 0.456 nan 8.290 nan 0.000 0.551 276 L N 1.413 122.743 121.223 0.178 0.000 2.083 276 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 276 L C 2.713 179.773 176.870 0.317 0.000 1.083 276 L CA 1.484 56.450 54.840 0.210 0.000 0.752 276 L CB -0.246 41.896 42.059 0.138 0.000 0.899 276 L HN 0.398 nan 8.230 nan 0.000 0.433 277 S N -1.285 114.546 115.700 0.218 0.000 2.679 277 S HA 0.100 4.570 4.470 -0.000 0.000 0.233 277 S C 0.685 175.353 174.600 0.113 0.000 0.951 277 S CA -0.430 57.929 58.200 0.266 0.000 0.973 277 S CB -0.210 63.130 63.200 0.234 0.000 0.778 277 S HN 0.360 nan 8.310 nan 0.000 0.477 278 K N 0.204 120.630 120.400 0.044 0.000 3.130 278 K HA -0.193 4.127 4.320 -0.000 0.000 0.282 278 K C 0.805 177.308 176.600 -0.162 0.000 1.145 278 K CA 0.481 56.740 56.287 -0.048 0.000 0.831 278 K CB -2.230 30.223 32.500 -0.077 0.000 1.226 278 K HN 1.095 nan 8.250 nan 0.000 0.478 279 G N -0.446 108.081 108.800 -0.455 0.000 2.131 279 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.201 279 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.201 279 G C 0.321 174.970 174.900 -0.418 0.000 1.000 279 G CA 0.178 44.744 45.100 -0.890 0.000 0.680 279 G HN 0.264 nan 8.290 nan 0.000 0.514 280 F N 1.260 121.001 119.950 -0.347 0.000 2.053 280 F HA 0.538 5.065 4.527 -0.000 0.000 0.292 280 F C 1.283 177.024 175.800 -0.098 0.000 1.125 280 F CA 1.923 59.835 58.000 -0.146 0.000 1.193 280 F CB 0.187 39.151 39.000 -0.060 0.000 0.996 280 F HN 0.491 nan 8.300 nan 0.000 0.470 281 S N -1.959 113.654 115.700 -0.145 0.000 2.588 281 S HA 0.405 4.875 4.470 -0.000 0.000 0.269 281 S C 0.124 174.775 174.600 0.086 0.000 1.157 281 S CA -0.113 58.017 58.200 -0.116 0.000 0.824 281 S CB 0.997 64.028 63.200 -0.281 0.000 1.126 281 S HN 0.319 nan 8.310 nan 0.000 0.464 282 S N 0.692 116.480 115.700 0.147 0.000 2.526 282 S HA 0.255 4.725 4.470 -0.000 0.000 0.220 282 S C -0.041 174.602 174.600 0.071 0.000 1.017 282 S CA -0.025 58.274 58.200 0.165 0.000 0.930 282 S CB -0.062 63.252 63.200 0.189 0.000 0.856 282 S HN 0.626 nan 8.310 nan 0.000 0.497 283 D N 1.938 122.352 120.400 0.023 0.000 2.336 283 D HA 0.237 4.877 4.640 -0.000 0.000 0.249 283 D C 1.102 177.378 176.300 -0.039 0.000 1.213 283 D CA -0.262 53.732 54.000 -0.011 0.000 0.870 283 D CB 0.721 41.505 40.800 -0.027 0.000 1.076 283 D HN -0.036 nan 8.370 nan 0.000 0.483 284 M N 3.797 123.346 119.600 -0.084 0.000 2.202 284 M HA -0.181 4.298 4.480 -0.000 0.000 0.262 284 M C 1.813 178.040 176.300 -0.122 0.000 1.063 284 M CA 1.352 56.543 55.300 -0.182 0.000 1.097 284 M CB -0.460 31.922 32.600 -0.362 0.000 1.382 284 M HN 0.559 nan 8.290 nan 0.000 0.413 285 R N -1.354 119.100 120.500 -0.075 0.000 2.236 285 R HA -0.065 4.275 4.340 -0.000 0.000 0.208 285 R C 1.119 177.410 176.300 -0.014 0.000 1.036 285 R CA 1.044 57.116 56.100 -0.047 0.000 1.001 285 R CB -0.645 29.631 30.300 -0.038 0.000 0.896 285 R HN 0.200 nan 8.270 nan 0.000 0.464 286 D N 1.418 121.812 120.400 -0.009 0.000 2.178 286 D HA -0.037 4.603 4.640 -0.000 0.000 0.201 286 D C 1.864 178.252 176.300 0.147 0.000 0.980 286 D CA 0.938 54.953 54.000 0.026 0.000 0.842 286 D CB 0.029 40.787 40.800 -0.070 0.000 0.948 286 D HN 0.280 nan 8.370 nan 0.000 0.472 287 I N 0.309 120.942 120.570 0.105 0.000 2.400 287 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 287 I C 2.343 178.480 176.117 0.033 0.000 1.109 287 I CA 0.553 61.919 61.300 0.111 0.000 1.425 287 I CB 0.005 38.029 38.000 0.041 0.000 1.094 287 I HN -0.073 nan 8.210 nan 0.000 0.425 288 E N 1.258 121.450 120.200 -0.012 0.000 2.049 288 E HA -0.349 4.001 4.350 -0.000 0.000 0.198 288 E C 2.052 178.653 176.600 0.002 0.000 1.007 288 E CA 2.051 58.437 56.400 -0.023 0.000 0.809 288 E CB -0.068 29.608 29.700 -0.040 0.000 0.749 288 E HN 0.458 nan 8.360 nan 0.000 0.450 289 E N -0.174 120.039 120.200 0.021 0.000 2.070 289 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 289 E C 1.909 178.535 176.600 0.043 0.000 1.004 289 E CA 1.456 57.876 56.400 0.032 0.000 0.805 289 E CB -0.276 29.450 29.700 0.043 0.000 0.744 289 E HN 0.344 nan 8.360 nan 0.000 0.451 290 A N 0.842 123.706 122.820 0.074 0.000 1.969 290 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 290 A C 2.373 179.955 177.584 -0.004 0.000 1.169 290 A CA 1.547 53.611 52.037 0.045 0.000 0.635 290 A CB -0.670 18.358 19.000 0.047 0.000 0.810 290 A HN 0.444 nan 8.150 nan 0.000 0.445 291 A N -0.188 122.628 122.820 -0.007 0.000 1.898 291 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 291 A C 2.075 179.650 177.584 -0.015 0.000 1.181 291 A CA 1.389 53.412 52.037 -0.022 0.000 0.620 291 A CB -0.567 18.414 19.000 -0.032 0.000 0.819 291 A HN 0.449 nan 8.150 nan 0.000 0.442 292 L N -0.861 120.357 121.223 -0.008 0.000 2.275 292 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 292 L C 2.018 178.886 176.870 -0.004 0.000 1.119 292 L CA 1.126 55.962 54.840 -0.007 0.000 0.790 292 L CB -0.197 41.859 42.059 -0.005 0.000 0.919 292 L HN 0.307 nan 8.230 nan 0.000 0.443 293 K N -0.319 120.080 120.400 -0.001 0.000 2.487 293 K HA 0.124 4.444 4.320 -0.000 0.000 0.192 293 K C 1.217 177.814 176.600 -0.006 0.000 1.027 293 K CA 0.572 56.859 56.287 0.000 0.000 1.054 293 K CB 0.315 32.819 32.500 0.008 0.000 0.824 293 K HN 0.380 nan 8.250 nan 0.000 0.510 294 G N 1.773 110.568 108.800 -0.009 0.000 2.179 294 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 294 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 294 G C -0.232 174.662 174.900 -0.011 0.000 0.990 294 G CA -0.071 45.023 45.100 -0.010 0.000 0.646 294 G HN 0.464 nan 8.290 nan 0.000 0.517 295 D N 0.982 121.370 120.400 -0.020 0.000 2.389 295 D HA 0.131 4.771 4.640 -0.000 0.000 0.263 295 D C 1.464 177.764 176.300 0.001 0.000 1.255 295 D CA -0.009 53.978 54.000 -0.023 0.000 0.914 295 D CB 0.527 41.286 40.800 -0.068 0.000 1.116 295 D HN 0.261 nan 8.370 nan 0.000 0.502 296 E N 3.791 124.010 120.200 0.032 0.000 2.118 296 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 296 E C 1.584 178.230 176.600 0.078 0.000 0.992 296 E CA 0.771 57.202 56.400 0.052 0.000 0.804 296 E CB -0.205 29.542 29.700 0.078 0.000 0.741 296 E HN 0.749 nan 8.360 nan 0.000 0.458 297 W N 0.465 121.716 121.300 -0.081 0.000 2.381 297 W HA -0.196 4.464 4.660 -0.000 0.000 0.301 297 W C 2.036 178.511 176.519 -0.073 0.000 1.205 297 W CA 0.963 58.260 57.345 -0.080 0.000 1.285 297 W CB -0.191 29.206 29.460 -0.106 0.000 1.133 297 W HN 0.088 nan 8.180 nan 0.000 0.521 298 C N 0.655 119.905 119.300 -0.084 0.000 2.446 298 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 298 C C 2.589 177.484 174.990 -0.160 0.000 1.275 298 C CA 1.110 60.044 59.018 -0.139 0.000 1.727 298 C CB -1.104 26.592 27.740 -0.072 0.000 2.010 298 C HN 0.283 nan 8.230 nan 0.000 0.486 299 K N 0.233 120.560 120.400 -0.121 0.000 2.127 299 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 299 K C 1.799 178.307 176.600 -0.153 0.000 1.047 299 K CA 1.349 57.574 56.287 -0.103 0.000 0.927 299 K CB -0.346 32.112 32.500 -0.070 0.000 0.716 299 K HN 0.359 nan 8.250 nan 0.000 0.450 300 L N 0.437 121.493 121.223 -0.277 0.000 2.044 300 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 300 L C 1.988 178.664 176.870 -0.323 0.000 1.075 300 L CA 1.338 55.961 54.840 -0.362 0.000 0.747 300 L CB -0.277 41.395 42.059 -0.644 0.000 0.903 300 L HN -0.098 nan 8.230 nan 0.000 0.435 301 V N -0.398 119.283 119.914 -0.389 0.000 2.282 301 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 301 V C 2.496 178.554 176.094 -0.060 0.000 1.057 301 V CA 1.800 63.973 62.300 -0.211 0.000 1.032 301 V CB -0.963 30.759 31.823 -0.168 0.000 0.645 301 V HN 0.475 nan 8.190 nan 0.000 0.447 302 L N 0.458 121.637 121.223 -0.074 0.000 1.990 302 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 302 L C 2.467 179.386 176.870 0.081 0.000 1.072 302 L CA 2.100 56.935 54.840 -0.009 0.000 0.755 302 L CB -1.063 40.974 42.059 -0.036 0.000 0.889 302 L HN 0.405 nan 8.230 nan 0.000 0.432 303 E N -0.695 119.524 120.200 0.032 0.000 2.118 303 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 303 E C 2.282 178.956 176.600 0.124 0.000 0.992 303 E CA 1.706 58.153 56.400 0.079 0.000 0.804 303 E CB -0.220 29.483 29.700 0.006 0.000 0.741 303 E HN 0.575 nan 8.360 nan 0.000 0.458 304 I N 0.055 120.669 120.570 0.074 0.000 2.179 304 I HA -0.296 3.873 4.170 -0.000 0.000 0.242 304 I C 2.317 178.550 176.117 0.194 0.000 1.088 304 I CA 1.109 62.477 61.300 0.112 0.000 1.357 304 I CB -0.286 37.743 38.000 0.049 0.000 1.051 304 I HN 0.131 nan 8.210 nan 0.000 0.409 305 Y N 2.044 122.380 120.300 0.059 0.000 2.030 305 Y HA -0.389 4.161 4.550 -0.000 0.000 0.274 305 Y C 2.367 178.317 175.900 0.085 0.000 1.153 305 Y CA 2.192 60.332 58.100 0.067 0.000 1.115 305 Y CB -0.368 38.120 38.460 0.047 0.000 0.969 305 Y HN 0.228 nan 8.280 nan 0.000 0.488 306 D N -0.921 119.654 120.400 0.291 0.000 2.106 306 D HA -0.271 4.369 4.640 -0.000 0.000 0.191 306 D C 1.997 178.352 176.300 0.091 0.000 0.997 306 D CA 1.873 55.997 54.000 0.206 0.000 0.834 306 D CB -1.160 39.795 40.800 0.259 0.000 0.956 306 D HN 0.468 nan 8.370 nan 0.000 0.448 307 Y N 1.823 122.093 120.300 -0.050 0.000 2.062 307 Y HA -0.289 4.261 4.550 -0.000 0.000 0.276 307 Y C 2.462 178.210 175.900 -0.254 0.000 1.189 307 Y CA 1.963 59.896 58.100 -0.277 0.000 1.130 307 Y CB -0.265 38.117 38.460 -0.130 0.000 0.959 307 Y HN -0.148 nan 8.280 nan 0.000 0.499 308 R N -0.128 120.275 120.500 -0.161 0.000 2.115 308 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 308 R C 2.319 178.560 176.300 -0.098 0.000 1.111 308 R CA 1.561 57.543 56.100 -0.197 0.000 0.976 308 R CB -0.383 29.899 30.300 -0.030 0.000 0.870 308 R HN 0.477 nan 8.270 nan 0.000 0.445 309 I N 0.425 120.940 120.570 -0.091 0.000 2.127 309 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 309 I C 2.546 178.642 176.117 -0.037 0.000 1.075 309 I CA 1.464 62.750 61.300 -0.024 0.000 1.334 309 I CB -0.394 37.615 38.000 0.016 0.000 1.040 309 I HN 0.214 nan 8.210 nan 0.000 0.405 310 A N 0.610 123.347 122.820 -0.138 0.000 1.908 310 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 310 A C 2.308 179.756 177.584 -0.228 0.000 1.181 310 A CA 1.868 53.802 52.037 -0.171 0.000 0.627 310 A CB -0.521 18.231 19.000 -0.413 0.000 0.818 310 A HN 0.351 nan 8.150 nan 0.000 0.445 311 K N -1.880 118.276 120.400 -0.405 0.000 2.097 311 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 311 K C 1.848 178.220 176.600 -0.380 0.000 1.050 311 K CA 1.597 57.623 56.287 -0.436 0.000 0.938 311 K CB -0.322 31.806 32.500 -0.621 0.000 0.718 311 K HN 0.597 nan 8.250 nan 0.000 0.442 312 Y N 1.101 121.200 120.300 -0.334 0.000 2.200 312 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 312 Y C 2.019 177.683 175.900 -0.393 0.000 1.137 312 Y CA 1.189 59.016 58.100 -0.455 0.000 1.163 312 Y CB -0.178 38.026 38.460 -0.427 0.000 0.988 312 Y HN -0.029 nan 8.280 nan 0.000 0.518 313 I N -0.789 119.757 120.570 -0.041 0.000 2.163 313 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 313 I C 2.680 178.804 176.117 0.011 0.000 1.085 313 I CA 1.615 62.921 61.300 0.010 0.000 1.347 313 I CB -1.027 36.990 38.000 0.029 0.000 1.044 313 I HN 0.272 nan 8.210 nan 0.000 0.408 314 G N 0.425 109.222 108.800 -0.005 0.000 2.446 314 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 314 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 314 G C 1.867 176.764 174.900 -0.005 0.000 1.168 314 G CA 0.923 46.054 45.100 0.052 0.000 0.771 314 G HN 0.510 nan 8.290 nan 0.000 0.551 315 A N -0.073 122.666 122.820 -0.135 0.000 1.908 315 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 315 A C 2.299 179.915 177.584 0.054 0.000 1.181 315 A CA 1.670 53.620 52.037 -0.144 0.000 0.627 315 A CB -0.583 18.184 19.000 -0.389 0.000 0.818 315 A HN 0.378 nan 8.150 nan 0.000 0.445 316 Y N -0.443 119.855 120.300 -0.004 0.000 2.337 316 Y HA 0.115 4.665 4.550 -0.000 0.000 0.293 316 Y C 2.915 178.799 175.900 -0.025 0.000 1.123 316 Y CA -0.103 57.994 58.100 -0.004 0.000 1.201 316 Y CB -1.195 37.277 38.460 0.020 0.000 1.011 316 Y HN 0.339 nan 8.280 nan 0.000 0.545 317 A N 0.330 123.232 122.820 0.137 0.000 1.917 317 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 317 A C 2.538 180.147 177.584 0.041 0.000 1.182 317 A CA 2.228 54.299 52.037 0.056 0.000 0.633 317 A CB -1.101 17.920 19.000 0.035 0.000 0.819 317 A HN 0.366 nan 8.150 nan 0.000 0.448 318 A N -0.374 122.480 122.820 0.057 0.000 1.898 318 A HA 0.213 4.533 4.320 -0.000 0.000 0.216 318 A C 2.507 180.107 177.584 0.027 0.000 1.181 318 A CA 1.942 54.002 52.037 0.039 0.000 0.620 318 A CB -0.998 18.023 19.000 0.035 0.000 0.819 318 A HN 1.097 nan 8.150 nan 0.000 0.442 319 A N -0.564 122.288 122.820 0.053 0.000 1.908 319 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 319 A C 2.126 179.689 177.584 -0.035 0.000 1.181 319 A CA 1.938 53.986 52.037 0.019 0.000 0.627 319 A CB -0.469 18.558 19.000 0.045 0.000 0.818 319 A HN 0.519 nan 8.150 nan 0.000 0.445 320 M N -1.677 117.895 119.600 -0.047 0.000 2.502 320 M HA 0.119 4.599 4.480 -0.000 0.000 0.243 320 M C 0.662 176.912 176.300 -0.084 0.000 1.130 320 M CA 0.362 55.599 55.300 -0.105 0.000 1.055 320 M CB 0.171 32.682 32.600 -0.147 0.000 1.457 320 M HN 0.467 nan 8.290 nan 0.000 0.488 321 N N 1.511 120.187 118.700 -0.039 0.000 2.740 321 N HA -0.115 4.625 4.740 -0.000 0.000 0.248 321 N C -0.561 174.933 175.510 -0.025 0.000 1.062 321 N CA 1.116 54.153 53.050 -0.021 0.000 0.704 321 N CB -0.955 37.525 38.487 -0.013 0.000 0.968 321 N HN 0.668 nan 8.380 nan 0.000 0.547 322 G N -2.426 106.354 108.800 -0.034 0.000 2.352 322 G HA2 0.432 4.392 3.960 -0.000 0.000 0.305 322 G HA3 0.432 4.392 3.960 -0.000 0.000 0.305 322 G C -1.583 173.288 174.900 -0.048 0.000 1.537 322 G CA -0.294 44.784 45.100 -0.037 0.000 0.959 322 G HN 0.804 nan 8.290 nan 0.000 0.668 323 V N 0.568 120.455 119.914 -0.045 0.000 2.638 323 V HA 0.576 4.695 4.120 -0.000 0.000 0.306 323 V C -0.292 175.780 176.094 -0.037 0.000 1.052 323 V CA -0.711 61.563 62.300 -0.044 0.000 0.885 323 V CB 1.999 33.794 31.823 -0.046 0.000 0.999 323 V HN 0.775 nan 8.190 nan 0.000 0.424 324 D N 2.058 122.441 120.400 -0.027 0.000 2.379 324 D HA 0.438 5.078 4.640 -0.000 0.000 0.218 324 D C 0.546 176.838 176.300 -0.014 0.000 1.006 324 D CA 1.116 55.109 54.000 -0.012 0.000 0.893 324 D CB 1.571 42.376 40.800 0.007 0.000 1.019 324 D HN 0.730 nan 8.370 nan 0.000 0.503 325 A N 0.289 123.097 122.820 -0.020 0.000 2.594 325 A HA 0.662 4.982 4.320 -0.000 0.000 0.295 325 A C -1.535 176.022 177.584 -0.044 0.000 1.071 325 A CA -0.553 51.470 52.037 -0.023 0.000 0.685 325 A CB 1.319 20.310 19.000 -0.014 0.000 1.285 325 A HN 0.003 nan 8.150 nan 0.000 0.405 326 I N 1.214 121.744 120.570 -0.067 0.000 2.465 326 I HA 0.527 4.697 4.170 -0.000 0.000 0.291 326 I C -0.916 175.081 176.117 -0.200 0.000 1.014 326 I CA -0.999 60.211 61.300 -0.151 0.000 1.093 326 I CB 2.174 40.057 38.000 -0.196 0.000 1.267 326 I HN 0.337 nan 8.210 nan 0.000 0.431 327 V N 6.058 125.829 119.914 -0.239 0.000 2.448 327 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 327 V C -0.621 175.307 176.094 -0.277 0.000 1.025 327 V CA -0.601 61.599 62.300 -0.167 0.000 0.859 327 V CB 1.496 33.288 31.823 -0.051 0.000 0.988 327 V HN 0.353 nan 8.190 nan 0.000 0.431 328 F N 2.533 122.508 119.950 0.042 0.000 2.421 328 F HA 0.767 5.294 4.527 -0.000 0.000 0.337 328 F C 0.609 176.415 175.800 0.009 0.000 1.105 328 F CA -0.027 57.992 58.000 0.033 0.000 1.049 328 F CB 2.071 41.089 39.000 0.031 0.000 1.139 328 F HN 0.535 nan 8.300 nan 0.000 0.479 329 T N 1.281 115.934 114.554 0.165 0.000 2.711 329 T HA 0.716 5.066 4.350 -0.000 0.000 0.302 329 T C -1.016 173.613 174.700 -0.118 0.000 1.373 329 T CA 0.220 62.344 62.100 0.040 0.000 1.000 329 T CB 1.042 69.935 68.868 0.041 0.000 1.483 329 T HN 1.550 nan 8.240 nan 0.000 0.499 330 A N -0.503 122.204 122.820 -0.188 0.000 3.682 330 A HA 0.198 4.518 4.320 -0.000 0.000 0.628 330 A C 1.419 178.903 177.584 -0.167 0.000 0.718 330 A CA 0.849 52.683 52.037 -0.339 0.000 0.282 330 A CB -1.921 16.496 19.000 -0.971 0.000 3.621 330 A HN 2.228 nan 8.150 nan 0.000 0.523 331 G N -1.294 107.422 108.800 -0.140 0.000 2.679 331 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.222 331 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.222 331 G C 1.504 176.378 174.900 -0.043 0.000 1.164 331 G CA 2.859 47.920 45.100 -0.066 0.000 0.769 331 G HN 1.800 nan 8.290 nan 0.000 0.610 332 V N 0.881 120.777 119.914 -0.030 0.000 2.500 332 V HA 0.133 4.253 4.120 -0.000 0.000 0.243 332 V C 3.113 179.206 176.094 -0.001 0.000 1.039 332 V CA 1.519 63.819 62.300 -0.000 0.000 1.053 332 V CB -0.789 31.073 31.823 0.065 0.000 0.695 332 V HN 0.478 nan 8.190 nan 0.000 0.463 333 G N 0.062 108.876 108.800 0.023 0.000 2.475 333 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.220 333 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.220 333 G C 1.390 176.312 174.900 0.036 0.000 1.125 333 G CA 1.032 46.177 45.100 0.075 0.000 0.755 333 G HN 0.607 nan 8.290 nan 0.000 0.565 334 E N -0.121 120.084 120.200 0.010 0.000 2.318 334 E HA 0.052 4.402 4.350 -0.000 0.000 0.193 334 E C 1.247 177.840 176.600 -0.012 0.000 0.998 334 E CA 0.302 56.707 56.400 0.009 0.000 0.859 334 E CB 0.207 29.909 29.700 0.002 0.000 0.812 334 E HN 0.327 nan 8.360 nan 0.000 0.492 335 N N -0.214 118.469 118.700 -0.027 0.000 2.143 335 N HA 0.019 4.759 4.740 -0.000 0.000 0.222 335 N C -0.421 175.063 175.510 -0.042 0.000 1.264 335 N CA 0.156 53.188 53.050 -0.031 0.000 0.897 335 N CB 1.600 40.071 38.487 -0.026 0.000 1.092 335 N HN -0.149 nan 8.380 nan 0.000 0.516 336 S N 1.957 117.621 115.700 -0.061 0.000 2.516 336 S HA 0.393 4.863 4.470 -0.000 0.000 0.268 336 S C -2.024 172.515 174.600 -0.102 0.000 1.251 336 S CA -1.544 56.614 58.200 -0.070 0.000 1.153 336 S CB 1.150 64.312 63.200 -0.063 0.000 1.009 336 S HN -0.132 nan 8.310 nan 0.000 0.479 337 P HA 0.012 nan 4.420 nan 0.000 0.220 337 P C 1.194 178.444 177.300 -0.083 0.000 1.148 337 P CA 0.716 63.765 63.100 -0.085 0.000 0.803 337 P CB 0.110 31.780 31.700 -0.050 0.000 0.782 338 I N -1.235 119.299 120.570 -0.061 0.000 2.202 338 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 338 I C 2.106 178.200 176.117 -0.038 0.000 1.091 338 I CA 1.583 62.859 61.300 -0.040 0.000 1.368 338 I CB -1.116 36.867 38.000 -0.028 0.000 1.058 338 I HN -0.033 nan 8.210 nan 0.000 0.410 339 T N 0.473 114.996 114.554 -0.052 0.000 2.746 339 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 339 T C 2.038 176.668 174.700 -0.116 0.000 1.039 339 T CA 1.215 63.300 62.100 -0.025 0.000 1.142 339 T CB -0.185 68.689 68.868 0.010 0.000 0.866 339 T HN 0.268 nan 8.240 nan 0.000 0.444 340 R N 0.750 121.069 120.500 -0.300 0.000 2.081 340 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 340 R C 2.569 178.757 176.300 -0.187 0.000 1.131 340 R CA 1.066 56.830 56.100 -0.559 0.000 0.960 340 R CB -0.189 29.719 30.300 -0.654 0.000 0.856 340 R HN 0.374 nan 8.270 nan 0.000 0.436 341 E N 1.138 121.286 120.200 -0.087 0.000 2.046 341 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 341 E C 1.391 178.020 176.600 0.049 0.000 0.982 341 E CA 1.410 57.807 56.400 -0.005 0.000 0.800 341 E CB -0.046 29.647 29.700 -0.012 0.000 0.756 341 E HN 0.146 nan 8.360 nan 0.000 0.449 342 D N -0.241 120.196 120.400 0.062 0.000 2.097 342 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 342 D C 2.057 178.522 176.300 0.276 0.000 0.989 342 D CA 1.325 55.404 54.000 0.132 0.000 0.827 342 D CB 0.045 40.933 40.800 0.146 0.000 0.966 342 D HN 0.023 nan 8.370 nan 0.000 0.456 343 V N -0.272 119.799 119.914 0.261 0.000 2.407 343 V HA -0.264 3.855 4.120 -0.000 0.000 0.248 343 V C 2.570 178.899 176.094 0.393 0.000 1.055 343 V CA 1.491 64.001 62.300 0.350 0.000 1.049 343 V CB -0.358 31.648 31.823 0.304 0.000 0.662 343 V HN 0.443 nan 8.190 nan 0.000 0.455 344 C N 0.502 119.972 119.300 0.284 0.000 2.481 344 C HA -0.040 4.420 4.460 -0.000 0.000 0.275 344 C C 3.121 178.231 174.990 0.201 0.000 1.419 344 C CA 0.804 59.969 59.018 0.245 0.000 1.773 344 C CB -1.136 26.721 27.740 0.195 0.000 1.862 344 C HN 0.776 nan 8.230 nan 0.000 0.530 345 S N 0.022 115.814 115.700 0.153 0.000 2.419 345 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 345 S C 1.346 175.964 174.600 0.030 0.000 1.016 345 S CA 1.276 59.495 58.200 0.031 0.000 0.974 345 S CB -0.839 62.305 63.200 -0.093 0.000 0.786 345 S HN 0.697 nan 8.310 nan 0.000 0.492 346 Y N 1.206 121.597 120.300 0.151 0.000 2.583 346 Y HA 0.362 4.911 4.550 -0.000 0.000 0.293 346 Y C 1.562 177.647 175.900 0.309 0.000 1.157 346 Y CA 0.311 58.520 58.100 0.182 0.000 1.315 346 Y CB -0.133 38.427 38.460 0.167 0.000 1.021 346 Y HN 0.264 nan 8.280 nan 0.000 0.536 347 L N -0.122 121.338 121.223 0.395 0.000 2.906 347 L HA 0.114 4.454 4.340 -0.000 0.000 0.255 347 L C 1.734 178.678 176.870 0.124 0.000 1.166 347 L CA 0.074 55.099 54.840 0.309 0.000 0.977 347 L CB 0.051 42.215 42.059 0.176 0.000 1.313 347 L HN 0.266 nan 8.230 nan 0.000 0.549 348 E N 1.138 121.453 120.200 0.192 0.000 2.268 348 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 348 E C 1.936 178.594 176.600 0.098 0.000 0.995 348 E CA 0.997 57.458 56.400 0.102 0.000 0.836 348 E CB -0.375 29.382 29.700 0.095 0.000 0.763 348 E HN 0.620 nan 8.360 nan 0.000 0.491 349 F N 0.751 120.726 119.950 0.042 0.000 2.333 349 F HA 0.034 4.561 4.527 -0.000 0.000 0.300 349 F C 1.704 177.523 175.800 0.032 0.000 1.083 349 F CA 0.599 58.619 58.000 0.034 0.000 1.395 349 F CB -0.152 38.870 39.000 0.037 0.000 1.056 349 F HN -0.100 nan 8.300 nan 0.000 0.529 350 L N 0.664 121.397 121.223 -0.816 0.000 2.567 350 L HA 0.340 4.680 4.340 -0.000 0.000 0.225 350 L C 1.602 178.316 176.870 -0.260 0.000 1.119 350 L CA 0.625 55.081 54.840 -0.640 0.000 0.871 350 L CB -0.393 41.246 42.059 -0.700 0.000 1.036 350 L HN 0.547 nan 8.230 nan 0.000 0.459 351 G N 0.451 109.158 108.800 -0.155 0.000 2.130 351 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 351 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 351 G C -0.037 174.837 174.900 -0.044 0.000 0.999 351 G CA -0.206 44.854 45.100 -0.068 0.000 0.686 351 G HN 0.055 nan 8.290 nan 0.000 0.515 352 V N 0.806 120.695 119.914 -0.042 0.000 2.406 352 V HA 0.554 4.674 4.120 -0.000 0.000 0.272 352 V C 0.459 176.570 176.094 0.028 0.000 1.043 352 V CA 0.013 62.313 62.300 -0.000 0.000 0.915 352 V CB 1.366 33.198 31.823 0.014 0.000 0.988 352 V HN 0.321 nan 8.190 nan 0.000 0.466 353 K N 4.718 125.137 120.400 0.031 0.000 2.443 353 K HA 0.602 4.922 4.320 -0.000 0.000 0.252 353 K C -1.439 175.186 176.600 0.042 0.000 0.933 353 K CA -0.880 55.429 56.287 0.035 0.000 0.792 353 K CB 2.350 34.865 32.500 0.025 0.000 1.185 353 K HN 0.315 nan 8.250 nan 0.000 0.425 354 L N 1.647 122.897 121.223 0.045 0.000 2.379 354 L HA 0.243 4.583 4.340 -0.000 0.000 0.269 354 L C -0.143 176.746 176.870 0.030 0.000 1.084 354 L CA -0.089 54.778 54.840 0.045 0.000 0.802 354 L CB 0.961 43.049 42.059 0.048 0.000 1.175 354 L HN 0.531 nan 8.230 nan 0.000 0.448 355 D N 1.353 121.769 120.400 0.028 0.000 2.428 355 D HA 0.160 4.800 4.640 -0.000 0.000 0.221 355 D C 0.879 177.188 176.300 0.015 0.000 1.123 355 D CA -0.110 53.902 54.000 0.020 0.000 0.869 355 D CB 0.689 41.500 40.800 0.019 0.000 1.032 355 D HN 0.390 nan 8.370 nan 0.000 0.506 356 K N 2.064 122.470 120.400 0.011 0.000 2.107 356 K HA -0.283 4.037 4.320 -0.000 0.000 0.211 356 K C 1.764 178.366 176.600 0.003 0.000 1.049 356 K CA 1.679 57.970 56.287 0.005 0.000 0.927 356 K CB 0.119 32.620 32.500 0.003 0.000 0.714 356 K HN 0.570 nan 8.250 nan 0.000 0.452 357 Q N 0.765 120.568 119.800 0.005 0.000 2.002 357 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 357 Q C 2.097 178.100 176.000 0.005 0.000 0.988 357 Q CA 1.529 57.335 55.803 0.004 0.000 0.843 357 Q CB -0.199 28.542 28.738 0.005 0.000 0.908 357 Q HN 0.255 nan 8.270 nan 0.000 0.420 358 K N 0.666 121.071 120.400 0.009 0.000 2.147 358 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 358 K C 1.860 178.467 176.600 0.010 0.000 1.049 358 K CA 1.135 57.429 56.287 0.012 0.000 0.936 358 K CB -0.187 32.323 32.500 0.017 0.000 0.722 358 K HN 0.274 nan 8.250 nan 0.000 0.446 359 N N 0.881 119.585 118.700 0.008 0.000 2.142 359 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 359 N C 1.368 176.872 175.510 -0.011 0.000 1.023 359 N CA 1.000 54.049 53.050 -0.001 0.000 0.852 359 N CB 0.198 38.681 38.487 -0.006 0.000 0.998 359 N HN 0.226 nan 8.380 nan 0.000 0.424 360 E N 0.211 120.406 120.200 -0.009 0.000 2.216 360 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 360 E C 1.576 178.171 176.600 -0.008 0.000 0.988 360 E CA 0.554 56.947 56.400 -0.012 0.000 0.834 360 E CB 0.115 29.809 29.700 -0.010 0.000 0.772 360 E HN 0.439 nan 8.360 nan 0.000 0.479 361 E N 0.451 120.649 120.200 -0.003 0.000 2.072 361 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 361 E C 0.534 177.134 176.600 0.000 0.000 0.982 361 E CA 1.153 57.552 56.400 -0.001 0.000 0.803 361 E CB 0.164 29.866 29.700 0.003 0.000 0.755 361 E HN 0.157 nan 8.360 nan 0.000 0.453 362 T N 0.614 115.170 114.554 0.003 0.000 3.781 362 T HA 0.404 4.754 4.350 -0.000 0.000 0.286 362 T C -0.017 174.684 174.700 0.001 0.000 1.277 362 T CA -0.070 62.035 62.100 0.007 0.000 1.136 362 T CB -0.283 68.596 68.868 0.017 0.000 1.202 362 T HN 0.035 nan 8.240 nan 0.000 0.884 363 I N 0.689 121.258 120.570 -0.002 0.000 3.042 363 I HA 0.508 4.678 4.170 -0.000 0.000 0.310 363 I C -0.067 176.047 176.117 -0.005 0.000 1.117 363 I CA -1.640 59.656 61.300 -0.008 0.000 1.003 363 I CB 1.641 39.634 38.000 -0.012 0.000 1.228 363 I HN 0.432 nan 8.210 nan 0.000 0.443 364 R N 3.949 124.444 120.500 -0.008 0.000 3.502 364 R HA -0.220 4.120 4.340 -0.000 0.000 0.266 364 R C 0.678 176.976 176.300 -0.003 0.000 1.077 364 R CA 0.741 56.836 56.100 -0.008 0.000 0.718 364 R CB -2.119 28.176 30.300 -0.009 0.000 1.120 364 R HN 1.210 nan 8.270 nan 0.000 0.457 365 G N -0.980 107.821 108.800 0.002 0.000 2.218 365 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 365 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 365 G C 0.211 175.121 174.900 0.016 0.000 0.994 365 G CA 0.179 45.284 45.100 0.009 0.000 0.637 365 G HN 0.296 nan 8.290 nan 0.000 0.505 366 K N 1.105 121.513 120.400 0.013 0.000 2.230 366 K HA 0.470 4.790 4.320 -0.000 0.000 0.253 366 K C 0.415 177.029 176.600 0.023 0.000 1.008 366 K CA 0.561 56.858 56.287 0.016 0.000 0.910 366 K CB 0.501 33.008 32.500 0.012 0.000 0.994 366 K HN 0.611 nan 8.250 nan 0.000 0.495 367 E N -0.206 120.008 120.200 0.024 0.000 2.340 367 E HA 0.659 5.009 4.350 -0.000 0.000 0.273 367 E C -0.612 176.001 176.600 0.023 0.000 0.891 367 E CA -1.062 55.354 56.400 0.027 0.000 0.757 367 E CB 2.079 31.796 29.700 0.028 0.000 1.231 367 E HN 0.660 nan 8.360 nan 0.000 0.439 368 G N 1.699 110.515 108.800 0.027 0.000 2.320 368 G HA2 0.272 4.232 3.960 -0.000 0.000 0.296 368 G HA3 0.272 4.232 3.960 -0.000 0.000 0.296 368 G C -1.338 173.581 174.900 0.032 0.000 1.306 368 G CA -1.014 44.101 45.100 0.024 0.000 0.836 368 G HN 0.530 nan 8.290 nan 0.000 0.517 369 I N 0.881 121.469 120.570 0.029 0.000 2.472 369 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 369 I C 0.978 177.120 176.117 0.042 0.000 1.016 369 I CA -0.418 60.903 61.300 0.035 0.000 1.348 369 I CB 1.365 39.380 38.000 0.025 0.000 1.417 369 I HN 0.493 nan 8.210 nan 0.000 0.521 370 I N 1.597 122.202 120.570 0.058 0.000 4.187 370 I HA 0.089 4.259 4.170 -0.000 0.000 0.326 370 I C 0.907 177.056 176.117 0.053 0.000 1.302 370 I CA -0.109 61.225 61.300 0.057 0.000 1.196 370 I CB -0.152 37.892 38.000 0.073 0.000 1.095 370 I HN 0.527 nan 8.210 nan 0.000 0.411 371 S N 2.160 117.892 115.700 0.055 0.000 2.568 371 S HA 0.187 4.657 4.470 -0.000 0.000 0.282 371 S C 0.664 175.282 174.600 0.030 0.000 1.338 371 S CA -0.341 57.885 58.200 0.044 0.000 1.045 371 S CB 0.183 63.406 63.200 0.038 0.000 0.873 371 S HN 0.415 nan 8.310 nan 0.000 0.516 372 T N -0.334 114.235 114.554 0.026 0.000 2.926 372 T HA 0.264 4.614 4.350 -0.000 0.000 0.307 372 T C -1.652 173.057 174.700 0.016 0.000 1.059 372 T CA -1.400 60.711 62.100 0.019 0.000 1.122 372 T CB -0.021 68.857 68.868 0.017 0.000 0.972 372 T HN 0.392 nan 8.240 nan 0.000 0.545 373 P HA -0.250 nan 4.420 nan 0.000 0.222 373 P C 1.273 178.579 177.300 0.009 0.000 1.157 373 P CA 1.837 64.944 63.100 0.011 0.000 0.905 373 P CB -0.066 31.640 31.700 0.009 0.000 0.792 374 D N -1.716 118.689 120.400 0.009 0.000 2.347 374 D HA -0.033 4.607 4.640 -0.000 0.000 0.213 374 D C 0.599 176.903 176.300 0.006 0.000 0.985 374 D CA 0.188 54.192 54.000 0.008 0.000 0.879 374 D CB -0.395 40.410 40.800 0.008 0.000 0.919 374 D HN 0.087 nan 8.370 nan 0.000 0.526 375 S N 0.513 116.218 115.700 0.008 0.000 2.544 375 S HA 0.006 4.476 4.470 -0.000 0.000 0.290 375 S C 1.133 175.733 174.600 -0.001 0.000 1.276 375 S CA -0.416 57.788 58.200 0.006 0.000 1.075 375 S CB 0.755 63.962 63.200 0.013 0.000 0.849 375 S HN 0.136 nan 8.310 nan 0.000 0.494 376 R N 2.847 123.341 120.500 -0.010 0.000 2.189 376 R HA 0.107 4.447 4.340 -0.000 0.000 0.218 376 R C -0.089 176.198 176.300 -0.021 0.000 1.074 376 R CA 0.614 56.704 56.100 -0.016 0.000 0.991 376 R CB 0.159 30.444 30.300 -0.025 0.000 0.883 376 R HN 0.457 nan 8.270 nan 0.000 0.457 377 V N 2.158 122.057 119.914 -0.025 0.000 2.448 377 V HA 0.196 4.316 4.120 -0.000 0.000 0.295 377 V C -0.345 175.746 176.094 -0.006 0.000 1.025 377 V CA -1.013 61.272 62.300 -0.024 0.000 0.859 377 V CB 1.874 33.670 31.823 -0.046 0.000 0.988 377 V HN 0.065 nan 8.190 nan 0.000 0.431 378 K N 3.507 123.905 120.400 -0.002 0.000 2.249 378 K HA 0.613 4.933 4.320 -0.000 0.000 0.280 378 K C -0.923 175.686 176.600 0.015 0.000 1.033 378 K CA -0.434 55.859 56.287 0.010 0.000 0.946 378 K CB 2.029 34.534 32.500 0.008 0.000 1.005 378 K HN 0.399 nan 8.250 nan 0.000 0.469 379 V N 4.547 124.485 119.914 0.040 0.000 2.487 379 V HA 0.397 4.517 4.120 -0.000 0.000 0.298 379 V C -0.615 175.532 176.094 0.088 0.000 1.028 379 V CA -0.963 61.380 62.300 0.071 0.000 0.860 379 V CB 1.290 33.199 31.823 0.143 0.000 0.991 379 V HN 0.544 nan 8.190 nan 0.000 0.427 380 L N 4.836 126.110 121.223 0.084 0.000 2.370 380 L HA 0.693 5.033 4.340 -0.000 0.000 0.266 380 L C -0.451 176.501 176.870 0.136 0.000 1.002 380 L CA -0.677 54.212 54.840 0.082 0.000 0.818 380 L CB 2.215 44.292 42.059 0.030 0.000 1.325 380 L HN 0.348 nan 8.230 nan 0.000 0.418 381 V N 2.788 122.774 119.914 0.120 0.000 2.328 381 V HA 0.454 4.574 4.120 -0.000 0.000 0.278 381 V C -0.411 175.725 176.094 0.071 0.000 1.021 381 V CA -0.552 61.825 62.300 0.127 0.000 0.838 381 V CB 1.559 33.441 31.823 0.099 0.000 0.999 381 V HN 0.461 nan 8.190 nan 0.000 0.447 382 V N 8.053 128.004 119.914 0.062 0.000 2.305 382 V HA 0.321 4.441 4.120 -0.000 0.000 0.275 382 V C -2.244 173.885 176.094 0.058 0.000 1.020 382 V CA -1.856 60.460 62.300 0.027 0.000 0.811 382 V CB 1.755 33.556 31.823 -0.037 0.000 1.031 382 V HN 0.692 nan 8.190 nan 0.000 0.439 383 P HA 0.007 nan 4.420 nan 0.000 0.262 383 P C 0.238 177.636 177.300 0.164 0.000 1.182 383 P CA 0.608 63.758 63.100 0.085 0.000 0.761 383 P CB 0.548 32.287 31.700 0.066 0.000 0.795 384 T N 2.815 117.456 114.554 0.146 0.000 2.913 384 T HA 0.175 4.525 4.350 -0.000 0.000 0.297 384 T C 0.231 174.984 174.700 0.088 0.000 1.029 384 T CA -0.172 62.063 62.100 0.225 0.000 1.104 384 T CB -0.352 68.617 68.868 0.168 0.000 0.964 384 T HN 0.328 nan 8.240 nan 0.000 0.532 385 N N 2.792 121.419 118.700 -0.122 0.000 2.726 385 N HA 0.180 4.920 4.740 -0.000 0.000 0.253 385 N C 0.614 175.823 175.510 -0.502 0.000 1.530 385 N CA -0.333 52.514 53.050 -0.339 0.000 0.772 385 N CB 0.732 38.986 38.487 -0.387 0.000 1.220 385 N HN 0.726 nan 8.380 nan 0.000 0.508 386 E N 0.133 120.185 120.200 -0.247 0.000 2.153 386 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 386 E C 0.539 177.023 176.600 -0.194 0.000 0.988 386 E CA 1.258 57.541 56.400 -0.195 0.000 0.811 386 E CB 0.422 30.074 29.700 -0.080 0.000 0.746 386 E HN 0.493 nan 8.360 nan 0.000 0.466 387 E N 0.760 120.856 120.200 -0.173 0.000 2.028 387 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 387 E C 1.914 178.418 176.600 -0.160 0.000 0.988 387 E CA 0.534 56.851 56.400 -0.138 0.000 0.799 387 E CB -0.225 29.412 29.700 -0.106 0.000 0.755 387 E HN 0.087 nan 8.360 nan 0.000 0.447 388 L N 0.226 121.321 121.223 -0.213 0.000 2.042 388 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 388 L C 2.185 178.935 176.870 -0.200 0.000 1.076 388 L CA 1.735 56.454 54.840 -0.202 0.000 0.749 388 L CB -0.461 41.453 42.059 -0.243 0.000 0.893 388 L HN 0.212 nan 8.230 nan 0.000 0.432 389 M N -0.479 118.945 119.600 -0.293 0.000 2.108 389 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 389 M C 2.089 178.325 176.300 -0.105 0.000 1.066 389 M CA 1.875 57.068 55.300 -0.178 0.000 1.107 389 M CB -0.601 31.887 32.600 -0.187 0.000 1.356 389 M HN 0.329 nan 8.290 nan 0.000 0.406 390 I N -0.292 120.208 120.570 -0.117 0.000 2.179 390 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 390 I C 2.395 178.463 176.117 -0.082 0.000 1.088 390 I CA 1.210 62.453 61.300 -0.096 0.000 1.357 390 I CB -0.837 37.100 38.000 -0.106 0.000 1.051 390 I HN 0.392 nan 8.210 nan 0.000 0.409 391 A N 0.788 123.557 122.820 -0.084 0.000 1.917 391 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 391 A C 2.392 179.949 177.584 -0.046 0.000 1.182 391 A CA 1.765 53.763 52.037 -0.065 0.000 0.633 391 A CB -0.651 18.311 19.000 -0.062 0.000 0.819 391 A HN 0.345 nan 8.150 nan 0.000 0.448 392 R N -0.815 119.660 120.500 -0.043 0.000 2.092 392 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 392 R C 1.544 177.836 176.300 -0.013 0.000 1.119 392 R CA 1.446 57.534 56.100 -0.020 0.000 0.970 392 R CB -0.331 29.965 30.300 -0.006 0.000 0.864 392 R HN 0.483 nan 8.270 nan 0.000 0.440 393 D N -0.581 119.807 120.400 -0.020 0.000 2.123 393 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 393 D C 1.740 178.032 176.300 -0.013 0.000 0.976 393 D CA 1.330 55.323 54.000 -0.011 0.000 0.831 393 D CB -0.207 40.584 40.800 -0.016 0.000 0.974 393 D HN 0.098 nan 8.370 nan 0.000 0.469 394 T N 0.580 115.117 114.554 -0.028 0.000 2.652 394 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 394 T C 1.813 176.505 174.700 -0.015 0.000 1.039 394 T CA 1.626 63.710 62.100 -0.027 0.000 1.153 394 T CB -0.213 68.628 68.868 -0.045 0.000 0.863 394 T HN 0.160 nan 8.240 nan 0.000 0.428 395 K N 1.213 121.604 120.400 -0.015 0.000 2.020 395 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 395 K C 2.265 178.866 176.600 0.001 0.000 1.050 395 K CA 1.809 58.091 56.287 -0.007 0.000 0.929 395 K CB -0.120 32.376 32.500 -0.007 0.000 0.714 395 K HN 0.411 nan 8.250 nan 0.000 0.443 396 E N 0.328 120.531 120.200 0.004 0.000 2.038 396 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 396 E C 2.187 178.796 176.600 0.014 0.000 1.000 396 E CA 1.785 58.192 56.400 0.011 0.000 0.803 396 E CB -0.223 29.487 29.700 0.016 0.000 0.750 396 E HN 0.393 nan 8.360 nan 0.000 0.448 397 I N 0.766 121.345 120.570 0.015 0.000 2.127 397 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 397 I C 2.501 178.628 176.117 0.016 0.000 1.075 397 I CA 0.879 62.191 61.300 0.020 0.000 1.334 397 I CB -0.334 37.679 38.000 0.023 0.000 1.040 397 I HN -0.016 nan 8.210 nan 0.000 0.405 398 V N 0.492 120.412 119.914 0.009 0.000 2.343 398 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 398 V C 0.850 176.949 176.094 0.008 0.000 1.051 398 V CA 1.380 63.684 62.300 0.007 0.000 1.036 398 V CB -0.707 31.116 31.823 0.001 0.000 0.654 398 V HN 0.412 nan 8.190 nan 0.000 0.451 399 E N 1.038 121.243 120.200 0.008 0.000 2.037 399 E HA 0.283 4.633 4.350 -0.000 0.000 0.253 399 E C 0.017 176.624 176.600 0.012 0.000 1.265 399 E CA 0.346 56.751 56.400 0.009 0.000 0.972 399 E CB 0.039 29.744 29.700 0.008 0.000 1.054 399 E HN 0.385 nan 8.360 nan 0.000 0.432 400 K N 0.000 120.407 120.400 0.012 0.000 2.780 400 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 400 K CA 0.000 56.295 56.287 0.014 0.000 0.838 400 K CB 0.000 32.511 32.500 0.017 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543