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 1mfz_1_B DATA FIRST_RESID 2 DATA SEQUENCE RISIFGLGYV GAVCAGCLSA RGHEVIGVDV SSTKIDLINQ GKSPIVEPGL DATA SEQUENCE EALLQQGRQT GRLSGTTDFK KAVLDSDVSF ICVGTPSKKN GDLDLGYIET DATA SEQUENCE VCREIGFAIR EKSERHTVVV RSTVLPGTVN NVVIPLIEDC SGKKAGVDFG DATA SEQUENCE VGTNPEFLRE STAIKDYDFP PXTVIGELDK QTGDLLEEIY RELDAPIIRK DATA SEQUENCE TVEVAEXIKY TCNVWHAAKV TFANEIGNIA KAVGVDGREV XDVICQDHKL DATA SEQUENCE NLSRYYXRPG FAFGGSCLPK DVRALTYRAS QLDVEHPXLG SLXRSNSNQV DATA SEQUENCE QKAFDLITSH DTRKVGLLGL SFKAGTDDLR ESPLVELAEX LIGKGYELRI DATA SEQUENCE FDRNVEYARV HGANKEYIES KIPHVSSLLV SDLDEVVASS DVLVLGNGDE DATA SEQUENCE LFVDLVNKTP SGKKLVDLVG FXPHTTTAQA EGICW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.318 176.300 0.030 0.000 0.893 2 R CA 0.000 56.132 56.100 0.054 0.000 0.921 2 R CB 0.000 30.333 30.300 0.055 0.000 0.687 3 I N 1.831 122.425 120.570 0.040 0.000 2.465 3 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 3 I C 0.195 176.370 176.117 0.097 0.000 1.014 3 I CA -0.773 60.560 61.300 0.054 0.000 1.093 3 I CB 2.293 40.329 38.000 0.059 0.000 1.267 3 I HN 0.540 nan 8.210 nan 0.000 0.431 4 S N 6.330 122.116 115.700 0.144 0.000 2.525 4 S HA 0.784 5.254 4.470 -0.000 0.000 0.290 4 S C -0.642 174.105 174.600 0.244 0.000 1.152 4 S CA -0.686 57.605 58.200 0.153 0.000 1.072 4 S CB 1.652 64.982 63.200 0.217 0.000 1.027 4 S HN 0.488 nan 8.310 nan 0.000 0.500 5 I N 2.625 123.267 120.570 0.120 0.000 2.439 5 I HA 0.367 4.537 4.170 -0.000 0.000 0.285 5 I C -1.372 174.771 176.117 0.043 0.000 1.021 5 I CA -0.583 60.827 61.300 0.183 0.000 1.091 5 I CB 1.234 39.294 38.000 0.099 0.000 1.242 5 I HN 0.582 nan 8.210 nan 0.000 0.439 6 F N 4.567 124.505 119.950 -0.021 0.000 2.371 6 F HA 0.623 5.150 4.527 -0.000 0.000 0.363 6 F C 0.868 176.652 175.800 -0.026 0.000 1.122 6 F CA -0.944 57.000 58.000 -0.093 0.000 1.129 6 F CB 1.413 40.355 39.000 -0.097 0.000 1.173 6 F HN 0.568 nan 8.300 nan 0.000 0.489 7 G N 4.435 113.271 108.800 0.059 0.000 2.662 7 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.558 7 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.558 7 G C -0.615 174.295 174.900 0.017 0.000 1.081 7 G CA -1.045 44.089 45.100 0.057 0.000 1.261 7 G HN 0.653 nan 8.290 nan 0.000 0.559 8 L N 2.335 123.546 121.223 -0.019 0.000 2.934 8 L HA 0.401 4.741 4.340 -0.000 0.000 0.233 8 L C 1.660 178.506 176.870 -0.038 0.000 1.358 8 L CA 0.240 55.058 54.840 -0.037 0.000 1.233 8 L CB -0.355 41.668 42.059 -0.061 0.000 1.594 8 L HN 0.613 nan 8.230 nan 0.000 0.439 9 G N -1.109 107.690 108.800 -0.002 0.000 2.582 9 G HA2 0.047 4.007 3.960 -0.000 0.000 0.232 9 G HA3 0.047 4.007 3.960 -0.000 0.000 0.232 9 G C 0.372 175.276 174.900 0.007 0.000 1.458 9 G CA -0.140 44.976 45.100 0.027 0.000 1.062 9 G HN 0.108 nan 8.290 nan 0.000 0.566 10 Y N -0.983 119.309 120.300 -0.013 0.000 2.145 10 Y HA -0.104 4.446 4.550 -0.000 0.000 0.286 10 Y C 3.053 178.951 175.900 -0.003 0.000 1.145 10 Y CA 1.312 59.408 58.100 -0.007 0.000 1.148 10 Y CB -0.751 37.708 38.460 -0.002 0.000 0.981 10 Y HN 0.044 nan 8.280 nan 0.000 0.507 11 V N -0.775 119.237 119.914 0.164 0.000 2.379 11 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 11 V C 2.428 178.551 176.094 0.049 0.000 1.044 11 V CA 1.960 64.315 62.300 0.092 0.000 1.036 11 V CB -1.242 30.620 31.823 0.065 0.000 0.664 11 V HN 0.558 nan 8.190 nan 0.000 0.453 12 G N -0.724 108.099 108.800 0.038 0.000 2.403 12 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.216 12 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.216 12 G C 1.735 176.622 174.900 -0.023 0.000 1.154 12 G CA 0.896 46.005 45.100 0.014 0.000 0.784 12 G HN 0.571 nan 8.290 nan 0.000 0.538 13 A N 0.230 123.027 122.820 -0.038 0.000 1.898 13 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 13 A C 2.568 180.106 177.584 -0.077 0.000 1.181 13 A CA 1.594 53.589 52.037 -0.069 0.000 0.620 13 A CB -0.592 18.348 19.000 -0.100 0.000 0.819 13 A HN 0.212 nan 8.150 nan 0.000 0.442 14 V N -0.780 119.099 119.914 -0.058 0.000 2.343 14 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 14 V C 2.678 178.681 176.094 -0.151 0.000 1.051 14 V CA 2.112 64.367 62.300 -0.075 0.000 1.036 14 V CB -0.981 30.840 31.823 -0.002 0.000 0.654 14 V HN 0.721 nan 8.190 nan 0.000 0.451 15 C N -0.131 119.110 119.300 -0.098 0.000 2.432 15 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 15 C C 3.084 177.975 174.990 -0.165 0.000 1.249 15 C CA 0.769 59.704 59.018 -0.138 0.000 1.725 15 C CB -1.372 26.315 27.740 -0.089 0.000 2.028 15 C HN 0.650 nan 8.230 nan 0.000 0.477 16 A N 0.852 123.609 122.820 -0.105 0.000 1.884 16 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 16 A C 2.374 179.896 177.584 -0.102 0.000 1.197 16 A CA 2.575 54.563 52.037 -0.082 0.000 0.637 16 A CB -1.460 17.500 19.000 -0.067 0.000 0.827 16 A HN 0.580 nan 8.150 nan 0.000 0.450 17 G N -1.156 107.567 108.800 -0.128 0.000 2.453 17 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 17 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 17 G C 1.641 176.433 174.900 -0.179 0.000 1.201 17 G CA 1.327 46.348 45.100 -0.131 0.000 0.784 17 G HN 0.557 nan 8.290 nan 0.000 0.545 18 C N 0.227 119.333 119.300 -0.322 0.000 2.413 18 C HA 0.019 4.479 4.460 -0.000 0.000 0.276 18 C C 2.904 177.728 174.990 -0.277 0.000 1.236 18 C CA 0.575 59.315 59.018 -0.463 0.000 1.735 18 C CB -1.201 25.806 27.740 -1.222 0.000 2.031 18 C HN 0.427 nan 8.230 nan 0.000 0.474 19 L N 1.465 122.561 121.223 -0.212 0.000 2.042 19 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 19 L C 2.807 179.734 176.870 0.095 0.000 1.076 19 L CA 2.198 57.056 54.840 0.030 0.000 0.749 19 L CB -0.569 41.495 42.059 0.009 0.000 0.893 19 L HN 0.550 nan 8.230 nan 0.000 0.432 20 S N -0.553 115.151 115.700 0.005 0.000 2.428 20 S HA -0.055 4.415 4.470 -0.000 0.000 0.230 20 S C 2.012 176.596 174.600 -0.026 0.000 1.014 20 S CA 0.616 58.821 58.200 0.008 0.000 0.957 20 S CB -0.182 63.009 63.200 -0.014 0.000 0.784 20 S HN 0.332 nan 8.310 nan 0.000 0.499 21 A N 1.625 124.414 122.820 -0.052 0.000 2.119 21 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 21 A C 2.173 179.723 177.584 -0.057 0.000 1.153 21 A CA 0.590 52.594 52.037 -0.055 0.000 0.692 21 A CB -0.398 18.561 19.000 -0.068 0.000 0.799 21 A HN 0.548 nan 8.150 nan 0.000 0.458 22 R N -1.344 119.121 120.500 -0.059 0.000 2.356 22 R HA 0.244 4.584 4.340 -0.000 0.000 0.234 22 R C 1.142 177.308 176.300 -0.223 0.000 0.929 22 R CA 0.531 56.572 56.100 -0.099 0.000 1.084 22 R CB 0.008 30.283 30.300 -0.041 0.000 1.105 22 R HN 0.619 nan 8.270 nan 0.000 0.515 23 G N 0.148 108.848 108.800 -0.166 0.000 2.175 23 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 23 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 23 G C -0.096 174.694 174.900 -0.183 0.000 0.982 23 G CA -0.113 44.880 45.100 -0.179 0.000 0.641 23 G HN 0.478 nan 8.290 nan 0.000 0.527 24 H N 0.444 119.508 119.070 -0.010 0.000 2.544 24 H HA 0.584 5.140 4.556 -0.000 0.000 0.365 24 H C 0.259 175.586 175.328 -0.002 0.000 1.268 24 H CA -0.061 55.986 56.048 -0.001 0.000 1.400 24 H CB 0.737 30.503 29.762 0.007 0.000 1.538 24 H HN 0.286 nan 8.280 nan 0.000 0.597 25 E N 0.968 121.264 120.200 0.159 0.000 2.146 25 E HA 0.292 4.642 4.350 -0.000 0.000 0.282 25 E C -1.139 175.505 176.600 0.073 0.000 0.989 25 E CA -0.503 55.946 56.400 0.082 0.000 0.799 25 E CB 1.226 30.963 29.700 0.062 0.000 1.088 25 E HN 0.167 nan 8.360 nan 0.000 0.397 26 V N 5.564 125.505 119.914 0.045 0.000 2.487 26 V HA 0.365 4.485 4.120 -0.000 0.000 0.298 26 V C -0.170 175.923 176.094 -0.001 0.000 1.028 26 V CA -0.687 61.630 62.300 0.028 0.000 0.860 26 V CB 1.445 33.279 31.823 0.018 0.000 0.991 26 V HN 0.594 nan 8.190 nan 0.000 0.427 27 I N 4.232 124.796 120.570 -0.010 0.000 2.330 27 I HA 0.455 4.625 4.170 -0.000 0.000 0.286 27 I C 1.006 177.060 176.117 -0.105 0.000 1.025 27 I CA -0.244 61.024 61.300 -0.053 0.000 1.197 27 I CB 1.353 39.320 38.000 -0.056 0.000 1.358 27 I HN 0.728 nan 8.210 nan 0.000 0.467 28 G N 5.900 114.636 108.800 -0.107 0.000 2.380 28 G HA2 0.490 4.450 3.960 -0.000 0.000 0.262 28 G HA3 0.490 4.450 3.960 -0.000 0.000 0.262 28 G C -0.423 174.343 174.900 -0.225 0.000 1.243 28 G CA -0.117 44.900 45.100 -0.139 0.000 0.865 28 G HN 0.374 nan 8.290 nan 0.000 0.513 29 V N 2.814 122.523 119.914 -0.341 0.000 2.789 29 V HA 0.658 4.778 4.120 -0.000 0.000 0.311 29 V C -0.639 175.246 176.094 -0.347 0.000 1.073 29 V CA -0.850 61.159 62.300 -0.486 0.000 0.921 29 V CB 2.120 33.298 31.823 -1.075 0.000 1.009 29 V HN 0.865 nan 8.190 nan 0.000 0.426 30 D N 1.546 121.830 120.400 -0.193 0.000 2.663 30 D HA 0.420 5.060 4.640 -0.000 0.000 0.233 30 D C 0.475 176.844 176.300 0.116 0.000 1.240 30 D CA 0.028 54.011 54.000 -0.028 0.000 0.774 30 D CB 2.782 43.567 40.800 -0.025 0.000 1.443 30 D HN 0.438 nan 8.370 nan 0.000 0.441 31 V N 1.410 121.440 119.914 0.193 0.000 2.667 31 V HA -0.029 4.091 4.120 -0.000 0.000 0.252 31 V C 1.254 177.417 176.094 0.116 0.000 1.065 31 V CA 1.907 64.332 62.300 0.209 0.000 1.083 31 V CB -0.222 31.731 31.823 0.216 0.000 0.692 31 V HN 0.335 nan 8.190 nan 0.000 0.468 32 S N 0.358 116.103 115.700 0.076 0.000 2.448 32 S HA 0.274 4.743 4.470 -0.000 0.000 0.279 32 S C 1.475 176.092 174.600 0.030 0.000 1.195 32 S CA 0.213 58.441 58.200 0.046 0.000 1.051 32 S CB 0.937 64.155 63.200 0.030 0.000 0.948 32 S HN 0.826 nan 8.310 nan 0.000 0.493 33 S N 3.656 119.373 115.700 0.029 0.000 2.399 33 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 33 S C 1.906 176.510 174.600 0.006 0.000 1.022 33 S CA 1.592 59.802 58.200 0.017 0.000 0.983 33 S CB -1.137 62.074 63.200 0.017 0.000 0.803 33 S HN 0.821 nan 8.310 nan 0.000 0.480 34 T N 0.862 115.420 114.554 0.006 0.000 2.915 34 T HA 0.021 4.371 4.350 -0.000 0.000 0.269 34 T C 1.686 176.379 174.700 -0.011 0.000 1.071 34 T CA 1.335 63.434 62.100 -0.002 0.000 1.132 34 T CB -0.306 68.562 68.868 0.001 0.000 0.878 34 T HN 0.473 nan 8.240 nan 0.000 0.479 35 K N 0.123 120.516 120.400 -0.011 0.000 2.031 35 K HA 0.065 4.385 4.320 -0.000 0.000 0.205 35 K C 2.112 178.693 176.600 -0.031 0.000 1.049 35 K CA 1.055 57.327 56.287 -0.025 0.000 0.939 35 K CB -0.083 32.402 32.500 -0.025 0.000 0.717 35 K HN 0.248 nan 8.250 nan 0.000 0.438 36 I N 2.101 122.656 120.570 -0.025 0.000 2.335 36 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 36 I C 1.445 177.545 176.117 -0.028 0.000 1.129 36 I CA 1.588 62.870 61.300 -0.032 0.000 1.402 36 I CB -1.074 36.911 38.000 -0.024 0.000 1.069 36 I HN 0.180 nan 8.210 nan 0.000 0.424 37 D N 0.625 121.012 120.400 -0.021 0.000 2.149 37 D HA -0.058 4.582 4.640 -0.000 0.000 0.201 37 D C 2.427 178.714 176.300 -0.023 0.000 0.972 37 D CA 0.816 54.805 54.000 -0.019 0.000 0.835 37 D CB -0.164 40.629 40.800 -0.013 0.000 0.966 37 D HN 0.271 nan 8.370 nan 0.000 0.476 38 L N 0.470 121.677 121.223 -0.027 0.000 2.201 38 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 38 L C 2.307 179.155 176.870 -0.037 0.000 1.105 38 L CA 0.500 55.322 54.840 -0.031 0.000 0.775 38 L CB -0.095 41.941 42.059 -0.037 0.000 0.913 38 L HN 0.046 nan 8.230 nan 0.000 0.440 39 I N -0.302 120.244 120.570 -0.040 0.000 2.439 39 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 39 I C 1.743 177.838 176.117 -0.037 0.000 1.139 39 I CA 0.892 62.166 61.300 -0.044 0.000 1.438 39 I CB -0.418 37.551 38.000 -0.052 0.000 1.085 39 I HN 0.357 nan 8.210 nan 0.000 0.427 40 N N 0.987 119.669 118.700 -0.032 0.000 2.457 40 N HA -0.104 4.636 4.740 -0.000 0.000 0.180 40 N C 1.275 176.771 175.510 -0.023 0.000 1.050 40 N CA 0.777 53.811 53.050 -0.026 0.000 0.906 40 N CB 0.025 38.498 38.487 -0.023 0.000 0.968 40 N HN 0.531 nan 8.380 nan 0.000 0.445 41 Q N -0.576 119.210 119.800 -0.023 0.000 2.246 41 Q HA 0.250 4.590 4.340 -0.000 0.000 0.202 41 Q C 0.706 176.692 176.000 -0.023 0.000 0.883 41 Q CA 0.044 55.834 55.803 -0.021 0.000 0.952 41 Q CB 0.526 29.253 28.738 -0.019 0.000 1.078 41 Q HN 0.246 nan 8.270 nan 0.000 0.493 42 G N 0.446 109.230 108.800 -0.028 0.000 2.166 42 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.260 42 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.260 42 G C 0.318 175.198 174.900 -0.034 0.000 0.986 42 G CA 0.725 45.806 45.100 -0.031 0.000 0.683 42 G HN 0.474 nan 8.290 nan 0.000 0.527 43 K N -0.159 120.221 120.400 -0.034 0.000 2.118 43 K HA 0.841 5.161 4.320 -0.000 0.000 0.264 43 K C 0.485 177.055 176.600 -0.049 0.000 1.000 43 K CA 0.376 56.641 56.287 -0.037 0.000 0.929 43 K CB 1.302 33.784 32.500 -0.031 0.000 1.021 43 K HN 1.199 nan 8.250 nan 0.000 0.463 44 S N 1.521 117.188 115.700 -0.054 0.000 2.480 44 S HA 0.480 4.950 4.470 -0.000 0.000 0.286 44 S C -1.706 172.842 174.600 -0.086 0.000 1.180 44 S CA -1.554 56.601 58.200 -0.075 0.000 1.075 44 S CB 1.066 64.221 63.200 -0.076 0.000 0.996 44 S HN 0.530 nan 8.310 nan 0.000 0.487 45 P HA 0.165 nan 4.420 nan 0.000 0.225 45 P C 0.179 177.388 177.300 -0.152 0.000 1.156 45 P CA 0.517 63.548 63.100 -0.114 0.000 0.787 45 P CB -0.152 31.473 31.700 -0.125 0.000 0.802 46 I N -5.441 114.998 120.570 -0.218 0.000 3.067 46 I HA 0.493 4.663 4.170 -0.000 0.000 0.312 46 I C -0.658 175.377 176.117 -0.138 0.000 1.073 46 I CA -1.677 59.460 61.300 -0.271 0.000 1.016 46 I CB 2.251 39.835 38.000 -0.694 0.000 1.227 46 I HN -0.524 nan 8.210 nan 0.000 0.456 47 V N 2.457 122.336 119.914 -0.058 0.000 2.334 47 V HA 0.420 4.540 4.120 -0.000 0.000 0.267 47 V C -0.461 175.650 176.094 0.029 0.000 1.040 47 V CA 0.167 62.465 62.300 -0.002 0.000 0.866 47 V CB 0.209 32.050 31.823 0.030 0.000 1.019 47 V HN 0.781 nan 8.190 nan 0.000 0.468 48 E N 6.954 127.158 120.200 0.006 0.000 2.313 48 E HA 0.470 4.820 4.350 -0.000 0.000 0.280 48 E C -2.952 173.657 176.600 0.016 0.000 0.898 48 E CA -1.814 54.603 56.400 0.029 0.000 0.803 48 E CB 2.240 31.947 29.700 0.012 0.000 1.286 48 E HN 0.316 nan 8.360 nan 0.000 0.401 49 P HA 0.133 nan 4.420 nan 0.000 0.260 49 P C 0.676 177.985 177.300 0.016 0.000 1.172 49 P CA 1.511 64.624 63.100 0.022 0.000 0.760 49 P CB 0.599 32.318 31.700 0.031 0.000 0.773 50 G N 2.275 111.079 108.800 0.006 0.000 2.196 50 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.268 50 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.268 50 G C 0.690 175.581 174.900 -0.014 0.000 0.975 50 G CA 0.377 45.477 45.100 0.000 0.000 0.648 50 G HN 0.550 nan 8.290 nan 0.000 0.538 51 L N 0.530 121.740 121.223 -0.021 0.000 2.044 51 L HA 0.339 4.679 4.340 -0.000 0.000 0.205 51 L C 2.889 179.732 176.870 -0.045 0.000 1.075 51 L CA 3.199 58.015 54.840 -0.041 0.000 0.747 51 L CB -1.212 40.816 42.059 -0.051 0.000 0.903 51 L HN 0.622 nan 8.230 nan 0.000 0.435 52 E N -0.024 120.153 120.200 -0.039 0.000 2.033 52 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 52 E C 2.256 178.837 176.600 -0.032 0.000 1.011 52 E CA 2.152 58.530 56.400 -0.037 0.000 0.815 52 E CB -1.545 28.137 29.700 -0.030 0.000 0.755 52 E HN 0.708 nan 8.360 nan 0.000 0.451 53 A N 0.307 123.112 122.820 -0.025 0.000 1.948 53 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 53 A C 2.542 180.109 177.584 -0.028 0.000 1.177 53 A CA 1.761 53.785 52.037 -0.022 0.000 0.636 53 A CB -0.475 18.516 19.000 -0.015 0.000 0.815 53 A HN 0.505 nan 8.150 nan 0.000 0.449 54 L N -1.363 119.839 121.223 -0.036 0.000 2.093 54 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 54 L C 2.387 179.228 176.870 -0.049 0.000 1.085 54 L CA 0.599 55.411 54.840 -0.047 0.000 0.755 54 L CB -0.469 41.551 42.059 -0.065 0.000 0.904 54 L HN 0.297 nan 8.230 nan 0.000 0.435 55 L N -0.356 120.838 121.223 -0.049 0.000 2.093 55 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 55 L C 2.564 179.411 176.870 -0.038 0.000 1.085 55 L CA 1.639 56.451 54.840 -0.048 0.000 0.755 55 L CB -0.921 41.107 42.059 -0.052 0.000 0.904 55 L HN 0.294 nan 8.230 nan 0.000 0.435 56 Q N -1.311 118.470 119.800 -0.033 0.000 2.083 56 Q HA -0.199 4.141 4.340 -0.000 0.000 0.198 56 Q C 2.177 178.162 176.000 -0.024 0.000 0.969 56 Q CA 1.200 56.987 55.803 -0.026 0.000 0.838 56 Q CB -0.070 28.655 28.738 -0.022 0.000 0.900 56 Q HN 0.574 nan 8.270 nan 0.000 0.436 57 Q N -0.229 119.555 119.800 -0.026 0.000 2.096 57 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 57 Q C 2.167 178.151 176.000 -0.025 0.000 0.982 57 Q CA 1.276 57.065 55.803 -0.024 0.000 0.850 57 Q CB -0.332 28.390 28.738 -0.026 0.000 0.901 57 Q HN 0.491 nan 8.270 nan 0.000 0.422 58 G N 0.945 109.727 108.800 -0.030 0.000 2.442 58 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 58 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 58 G C 1.512 176.398 174.900 -0.023 0.000 1.141 58 G CA 0.531 45.614 45.100 -0.029 0.000 0.763 58 G HN 0.095 nan 8.290 nan 0.000 0.554 59 R N -0.008 120.478 120.500 -0.024 0.000 2.062 59 R HA 0.065 4.405 4.340 -0.000 0.000 0.226 59 R C 2.659 178.949 176.300 -0.016 0.000 1.125 59 R CA 0.949 57.036 56.100 -0.020 0.000 0.966 59 R CB -0.924 29.363 30.300 -0.021 0.000 0.861 59 R HN 0.453 nan 8.270 nan 0.000 0.433 60 Q N 0.045 119.835 119.800 -0.016 0.000 2.364 60 Q HA -0.079 4.261 4.340 -0.000 0.000 0.209 60 Q C 1.055 177.048 176.000 -0.013 0.000 0.977 60 Q CA 1.749 57.543 55.803 -0.014 0.000 0.885 60 Q CB 0.129 28.859 28.738 -0.014 0.000 0.941 60 Q HN 0.451 nan 8.270 nan 0.000 0.464 61 T N -5.361 109.185 114.554 -0.014 0.000 3.054 61 T HA 0.317 4.667 4.350 -0.000 0.000 0.255 61 T C 1.243 175.937 174.700 -0.010 0.000 1.035 61 T CA 0.213 62.306 62.100 -0.012 0.000 0.941 61 T CB 0.754 69.613 68.868 -0.015 0.000 1.026 61 T HN 0.298 nan 8.240 nan 0.000 0.533 62 G N 2.070 110.864 108.800 -0.010 0.000 2.187 62 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.261 62 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.261 62 G C 0.839 175.736 174.900 -0.005 0.000 1.000 62 G CA 0.575 45.671 45.100 -0.007 0.000 0.718 62 G HN 0.570 nan 8.290 nan 0.000 0.519 63 R N -1.283 119.214 120.500 -0.005 0.000 2.300 63 R HA 0.459 4.799 4.340 -0.000 0.000 0.199 63 R C 0.588 176.889 176.300 0.002 0.000 0.920 63 R CA 0.423 56.523 56.100 0.002 0.000 1.046 63 R CB 0.193 30.493 30.300 -0.000 0.000 0.984 63 R HN 0.452 nan 8.270 nan 0.000 0.493 64 L N 0.103 121.321 121.223 -0.008 0.000 2.438 64 L HA 0.432 4.772 4.340 -0.000 0.000 0.270 64 L C -0.805 176.051 176.870 -0.022 0.000 0.972 64 L CA -0.248 54.582 54.840 -0.016 0.000 0.831 64 L CB 1.958 44.002 42.059 -0.024 0.000 1.273 64 L HN 0.012 nan 8.230 nan 0.000 0.405 65 S N 2.677 118.361 115.700 -0.027 0.000 2.794 65 S HA 1.033 5.503 4.470 -0.000 0.000 0.299 65 S C -0.522 174.050 174.600 -0.047 0.000 1.179 65 S CA -0.212 57.969 58.200 -0.032 0.000 0.838 65 S CB 1.544 64.729 63.200 -0.024 0.000 1.206 65 S HN 1.083 nan 8.310 nan 0.000 0.523 66 G N -0.892 107.878 108.800 -0.049 0.000 2.660 66 G HA2 0.707 4.667 3.960 -0.000 0.000 0.294 66 G HA3 0.707 4.667 3.960 -0.000 0.000 0.294 66 G C -1.027 173.836 174.900 -0.061 0.000 1.369 66 G CA -0.198 44.861 45.100 -0.068 0.000 0.912 66 G HN 1.111 nan 8.290 nan 0.000 0.479 67 T N -2.255 112.249 114.554 -0.082 0.000 2.733 67 T HA 0.534 4.884 4.350 -0.000 0.000 0.312 67 T C 0.682 175.354 174.700 -0.047 0.000 1.590 67 T CA 0.735 62.803 62.100 -0.052 0.000 1.005 67 T CB 1.234 70.076 68.868 -0.042 0.000 1.528 67 T HN 1.307 nan 8.240 nan 0.000 0.496 68 T N -1.262 113.310 114.554 0.030 0.000 3.044 68 T HA 0.272 4.622 4.350 -0.000 0.000 0.260 68 T C 0.284 175.139 174.700 0.258 0.000 1.019 68 T CA 0.048 62.234 62.100 0.143 0.000 0.921 68 T CB 0.015 68.960 68.868 0.128 0.000 1.053 68 T HN 0.467 nan 8.240 nan 0.000 0.533 69 D N 1.147 121.632 120.400 0.141 0.000 2.551 69 D HA 0.179 4.819 4.640 -0.000 0.000 0.223 69 D C 0.480 176.907 176.300 0.211 0.000 1.144 69 D CA -0.946 53.147 54.000 0.156 0.000 1.025 69 D CB -0.611 40.231 40.800 0.070 0.000 1.085 69 D HN 0.092 nan 8.370 nan 0.000 0.506 70 F N 2.188 122.138 119.950 0.000 0.000 2.048 70 F HA -0.335 4.192 4.527 -0.000 0.000 0.296 70 F C 2.780 178.638 175.800 0.096 0.000 1.109 70 F CA 2.156 60.197 58.000 0.068 0.000 1.214 70 F CB -1.230 37.894 39.000 0.205 0.000 0.963 70 F HN 0.412 nan 8.300 nan 0.000 0.491 71 K N 0.120 120.691 120.400 0.286 0.000 2.089 71 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 71 K C 2.121 178.775 176.600 0.090 0.000 1.048 71 K CA 1.947 58.326 56.287 0.154 0.000 0.926 71 K CB -0.970 31.589 32.500 0.098 0.000 0.714 71 K HN 0.143 nan 8.250 nan 0.000 0.448 72 K N -0.277 120.169 120.400 0.077 0.000 2.057 72 K HA 0.085 4.405 4.320 -0.000 0.000 0.206 72 K C 2.484 179.101 176.600 0.029 0.000 1.050 72 K CA 1.340 57.651 56.287 0.041 0.000 0.935 72 K CB -0.586 31.932 32.500 0.030 0.000 0.715 72 K HN 0.431 nan 8.250 nan 0.000 0.439 73 A N 0.625 123.456 122.820 0.019 0.000 1.902 73 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 73 A C 2.366 179.991 177.584 0.069 0.000 1.181 73 A CA 1.761 53.794 52.037 -0.007 0.000 0.623 73 A CB -0.532 18.370 19.000 -0.163 0.000 0.818 73 A HN 0.106 nan 8.150 nan 0.000 0.443 74 V N -0.300 119.657 119.914 0.071 0.000 2.453 74 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 74 V C 2.429 178.449 176.094 -0.122 0.000 1.048 74 V CA 1.555 63.795 62.300 -0.099 0.000 1.049 74 V CB -0.694 31.002 31.823 -0.213 0.000 0.672 74 V HN 0.533 nan 8.190 nan 0.000 0.457 75 L N -0.239 120.965 121.223 -0.031 0.000 2.201 75 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 75 L C 1.151 178.042 176.870 0.035 0.000 1.105 75 L CA 1.146 55.985 54.840 -0.002 0.000 0.775 75 L CB -0.205 41.860 42.059 0.011 0.000 0.913 75 L HN 0.327 nan 8.230 nan 0.000 0.440 76 D N -0.724 119.705 120.400 0.049 0.000 2.559 76 D HA 0.137 4.777 4.640 -0.000 0.000 0.234 76 D C -0.061 176.289 176.300 0.083 0.000 1.226 76 D CA 0.163 54.196 54.000 0.056 0.000 0.830 76 D CB 0.499 41.320 40.800 0.036 0.000 1.028 76 D HN 0.170 nan 8.370 nan 0.000 0.492 77 S N -1.534 114.251 115.700 0.141 0.000 2.607 77 S HA 0.393 4.863 4.470 -0.000 0.000 0.273 77 S C 0.025 174.770 174.600 0.241 0.000 1.148 77 S CA -0.830 57.474 58.200 0.173 0.000 0.833 77 S CB 2.383 65.700 63.200 0.196 0.000 1.130 77 S HN -0.167 nan 8.310 nan 0.000 0.470 78 D N -0.095 120.345 120.400 0.067 0.000 2.388 78 D HA 0.196 4.836 4.640 -0.000 0.000 0.208 78 D C 0.252 176.272 176.300 -0.466 0.000 1.035 78 D CA 0.656 54.622 54.000 -0.055 0.000 0.875 78 D CB 0.996 41.772 40.800 -0.040 0.000 0.984 78 D HN 0.330 nan 8.370 nan 0.000 0.508 79 V N 0.377 120.032 119.914 -0.431 0.000 2.888 79 V HA 0.429 4.549 4.120 -0.000 0.000 0.309 79 V C -1.460 174.440 176.094 -0.323 0.000 1.114 79 V CA -0.407 61.563 62.300 -0.550 0.000 0.940 79 V CB 2.351 33.936 31.823 -0.397 0.000 1.021 79 V HN -0.098 nan 8.190 nan 0.000 0.426 80 S N 5.597 121.117 115.700 -0.299 0.000 2.503 80 S HA 0.762 5.232 4.470 -0.000 0.000 0.301 80 S C -1.160 173.322 174.600 -0.198 0.000 1.087 80 S CA -0.272 57.918 58.200 -0.016 0.000 1.042 80 S CB 1.531 64.830 63.200 0.165 0.000 1.043 80 S HN 0.555 nan 8.310 nan 0.000 0.489 81 F N 1.776 121.785 119.950 0.097 0.000 2.444 81 F HA 0.511 5.038 4.527 -0.000 0.000 0.342 81 F C 0.132 175.991 175.800 0.098 0.000 1.121 81 F CA -0.737 57.306 58.000 0.071 0.000 0.997 81 F CB 0.904 39.948 39.000 0.073 0.000 1.130 81 F HN 0.360 nan 8.300 nan 0.000 0.454 82 I N 3.919 124.616 120.570 0.211 0.000 2.312 82 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 82 I C -0.275 175.944 176.117 0.170 0.000 1.031 82 I CA -0.011 61.374 61.300 0.142 0.000 1.293 82 I CB 0.781 38.802 38.000 0.034 0.000 1.403 82 I HN 0.697 nan 8.210 nan 0.000 0.484 83 C N 5.762 125.166 119.300 0.174 0.000 3.098 83 C HA 0.154 4.614 4.460 -0.000 0.000 0.265 83 C C 0.743 175.795 174.990 0.103 0.000 1.572 83 C CA -0.556 58.537 59.018 0.125 0.000 1.788 83 C CB -0.851 26.955 27.740 0.110 0.000 2.982 83 C HN 0.626 nan 8.230 nan 0.000 0.532 84 V N 0.726 120.713 119.914 0.123 0.000 2.843 84 V HA 0.647 4.767 4.120 -0.000 0.000 0.305 84 V C 0.898 177.025 176.094 0.054 0.000 1.065 84 V CA 0.257 62.614 62.300 0.096 0.000 1.116 84 V CB -0.084 31.840 31.823 0.169 0.000 0.968 84 V HN 0.431 nan 8.190 nan 0.000 0.487 85 G N 2.484 111.264 108.800 -0.033 0.000 2.594 85 G HA2 0.490 4.450 3.960 -0.000 0.000 0.243 85 G HA3 0.490 4.450 3.960 -0.000 0.000 0.243 85 G C 0.166 175.096 174.900 0.049 0.000 1.229 85 G CA 0.220 45.301 45.100 -0.033 0.000 0.843 85 G HN 1.530 nan 8.290 nan 0.000 0.578 86 T N 0.276 114.876 114.554 0.077 0.000 2.991 86 T HA 0.586 4.936 4.350 -0.000 0.000 0.347 86 T C -2.635 172.134 174.700 0.116 0.000 1.122 86 T CA -1.409 60.772 62.100 0.135 0.000 1.062 86 T CB 1.765 70.707 68.868 0.123 0.000 1.043 86 T HN 0.371 nan 8.240 nan 0.000 0.491 87 P HA 0.546 nan 4.420 nan 0.000 0.280 87 P C -0.400 176.964 177.300 0.107 0.000 1.272 87 P CA -0.683 62.487 63.100 0.117 0.000 0.819 87 P CB 0.749 32.544 31.700 0.158 0.000 1.122 88 S N 0.083 115.833 115.700 0.084 0.000 2.565 88 S HA 0.271 4.741 4.470 -0.000 0.000 0.274 88 S C 0.129 174.770 174.600 0.067 0.000 1.309 88 S CA -0.709 57.535 58.200 0.073 0.000 1.043 88 S CB 0.400 63.636 63.200 0.061 0.000 0.939 88 S HN 0.251 nan 8.310 nan 0.000 0.504 89 K N 1.518 121.952 120.400 0.057 0.000 2.090 89 K HA 0.385 4.705 4.320 -0.000 0.000 0.249 89 K C 1.556 178.178 176.600 0.038 0.000 0.995 89 K CA -0.576 55.738 56.287 0.045 0.000 0.914 89 K CB 0.275 32.797 32.500 0.037 0.000 1.057 89 K HN 0.555 nan 8.250 nan 0.000 0.462 90 K N 1.265 121.684 120.400 0.031 0.000 2.228 90 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 90 K C 1.201 177.815 176.600 0.025 0.000 1.045 90 K CA 2.369 58.672 56.287 0.027 0.000 0.931 90 K CB -1.037 31.476 32.500 0.022 0.000 0.727 90 K HN 0.783 nan 8.250 nan 0.000 0.458 91 N N -1.541 117.173 118.700 0.024 0.000 2.270 91 N HA 0.199 4.939 4.740 -0.000 0.000 0.198 91 N C 1.296 176.821 175.510 0.025 0.000 1.117 91 N CA 1.004 54.067 53.050 0.022 0.000 0.845 91 N CB 0.450 38.948 38.487 0.018 0.000 0.980 91 N HN 0.656 nan 8.380 nan 0.000 0.486 92 G N -0.286 108.533 108.800 0.032 0.000 2.284 92 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.230 92 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.230 92 G C -0.124 174.802 174.900 0.044 0.000 1.021 92 G CA 0.231 45.354 45.100 0.039 0.000 0.619 92 G HN 0.629 nan 8.290 nan 0.000 0.510 93 D N 0.324 120.744 120.400 0.035 0.000 2.363 93 D HA 0.441 5.081 4.640 -0.000 0.000 0.240 93 D C 0.639 176.970 176.300 0.051 0.000 1.236 93 D CA -0.364 53.656 54.000 0.033 0.000 0.927 93 D CB 0.507 41.319 40.800 0.021 0.000 1.150 93 D HN 0.172 nan 8.370 nan 0.000 0.458 94 L N 1.641 122.897 121.223 0.056 0.000 2.375 94 L HA 0.203 4.543 4.340 -0.000 0.000 0.271 94 L C -0.091 176.821 176.870 0.070 0.000 1.107 94 L CA 0.004 54.892 54.840 0.079 0.000 0.806 94 L CB 1.201 43.317 42.059 0.096 0.000 1.146 94 L HN 0.295 nan 8.230 nan 0.000 0.447 95 D N 3.632 124.086 120.400 0.089 0.000 2.467 95 D HA 0.153 4.793 4.640 -0.000 0.000 0.220 95 D C 0.441 176.798 176.300 0.095 0.000 1.103 95 D CA -0.121 53.927 54.000 0.079 0.000 0.886 95 D CB 0.577 41.435 40.800 0.096 0.000 1.025 95 D HN 0.454 nan 8.370 nan 0.000 0.514 96 L N 3.037 124.297 121.223 0.062 0.000 2.660 96 L HA 0.180 4.520 4.340 -0.000 0.000 0.238 96 L C 2.227 179.119 176.870 0.036 0.000 1.161 96 L CA -0.093 54.788 54.840 0.068 0.000 0.937 96 L CB -0.075 42.015 42.059 0.050 0.000 1.122 96 L HN 0.424 nan 8.230 nan 0.000 0.435 97 G N 0.367 109.151 108.800 -0.026 0.000 2.514 97 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 97 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 97 G C 1.201 176.009 174.900 -0.153 0.000 1.198 97 G CA 0.936 45.939 45.100 -0.161 0.000 0.780 97 G HN 0.298 nan 8.290 nan 0.000 0.565 98 Y N 0.491 120.831 120.300 0.066 0.000 2.181 98 Y HA -0.023 4.527 4.550 -0.000 0.000 0.288 98 Y C 2.900 178.855 175.900 0.093 0.000 1.146 98 Y CA 0.528 58.681 58.100 0.088 0.000 1.164 98 Y CB -0.306 38.212 38.460 0.096 0.000 0.982 98 Y HN 0.066 nan 8.280 nan 0.000 0.515 99 I N 0.519 121.220 120.570 0.217 0.000 2.127 99 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 99 I C 2.139 178.311 176.117 0.092 0.000 1.075 99 I CA 1.728 63.113 61.300 0.141 0.000 1.334 99 I CB -1.135 36.931 38.000 0.109 0.000 1.040 99 I HN 0.380 nan 8.210 nan 0.000 0.405 100 E N 0.270 120.508 120.200 0.063 0.000 2.049 100 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 100 E C 2.073 178.699 176.600 0.043 0.000 1.007 100 E CA 2.208 58.628 56.400 0.033 0.000 0.809 100 E CB -0.244 29.463 29.700 0.012 0.000 0.749 100 E HN 0.444 nan 8.360 nan 0.000 0.450 101 T N 0.966 115.554 114.554 0.056 0.000 2.597 101 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 101 T C 2.062 176.838 174.700 0.127 0.000 1.053 101 T CA 1.769 63.914 62.100 0.074 0.000 1.165 101 T CB -0.359 68.559 68.868 0.083 0.000 0.863 101 T HN -0.006 nan 8.240 nan 0.000 0.427 102 V N 0.526 120.557 119.914 0.196 0.000 2.594 102 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 102 V C 2.729 178.852 176.094 0.048 0.000 1.069 102 V CA 1.132 63.576 62.300 0.240 0.000 1.082 102 V CB -0.932 31.028 31.823 0.228 0.000 0.680 102 V HN 0.633 nan 8.190 nan 0.000 0.469 103 C N -0.322 118.985 119.300 0.012 0.000 2.466 103 C HA -0.064 4.396 4.460 -0.000 0.000 0.278 103 C C 2.944 177.895 174.990 -0.065 0.000 1.288 103 C CA 0.619 59.602 59.018 -0.060 0.000 1.722 103 C CB -0.931 26.781 27.740 -0.047 0.000 2.017 103 C HN 0.510 nan 8.230 nan 0.000 0.488 104 R N 0.851 121.346 120.500 -0.008 0.000 2.080 104 R HA -0.122 4.218 4.340 -0.000 0.000 0.236 104 R C 2.474 178.839 176.300 0.109 0.000 1.137 104 R CA 2.171 58.271 56.100 0.001 0.000 0.943 104 R CB -0.725 29.635 30.300 0.099 0.000 0.846 104 R HN 0.700 nan 8.270 nan 0.000 0.431 105 E N 1.591 121.902 120.200 0.185 0.000 2.038 105 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 105 E C 1.882 178.602 176.600 0.200 0.000 1.000 105 E CA 1.647 58.203 56.400 0.260 0.000 0.803 105 E CB -0.792 29.077 29.700 0.281 0.000 0.750 105 E HN 0.366 nan 8.360 nan 0.000 0.448 106 I N 0.767 121.377 120.570 0.067 0.000 2.091 106 I HA -0.216 3.954 4.170 -0.000 0.000 0.239 106 I C 3.011 179.048 176.117 -0.134 0.000 1.061 106 I CA 1.567 62.820 61.300 -0.079 0.000 1.317 106 I CB -0.944 36.911 38.000 -0.242 0.000 1.031 106 I HN 0.445 nan 8.210 nan 0.000 0.401 107 G N 0.897 109.571 108.800 -0.210 0.000 2.513 107 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 107 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 107 G C 1.497 176.269 174.900 -0.214 0.000 1.160 107 G CA 0.865 45.785 45.100 -0.301 0.000 0.767 107 G HN 0.214 nan 8.290 nan 0.000 0.571 108 F N 1.696 121.606 119.950 -0.065 0.000 2.216 108 F HA 0.081 4.608 4.527 -0.000 0.000 0.300 108 F C 2.937 178.714 175.800 -0.038 0.000 1.085 108 F CA 0.700 58.677 58.000 -0.039 0.000 1.326 108 F CB -0.383 38.602 39.000 -0.024 0.000 1.027 108 F HN 0.268 nan 8.300 nan 0.000 0.497 109 A N 0.518 123.411 122.820 0.122 0.000 1.898 109 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 109 A C 2.162 179.727 177.584 -0.031 0.000 1.183 109 A CA 1.389 53.451 52.037 0.042 0.000 0.622 109 A CB -1.122 17.889 19.000 0.019 0.000 0.824 109 A HN 0.459 nan 8.150 nan 0.000 0.444 110 I N -3.125 117.390 120.570 -0.092 0.000 2.830 110 I HA 0.002 4.172 4.170 -0.000 0.000 0.263 110 I C 2.409 178.516 176.117 -0.017 0.000 1.230 110 I CA 1.110 62.359 61.300 -0.086 0.000 1.480 110 I CB -0.699 37.221 38.000 -0.133 0.000 1.095 110 I HN 0.266 nan 8.210 nan 0.000 0.455 111 R N 1.791 122.288 120.500 -0.005 0.000 2.075 111 R HA -0.087 4.253 4.340 -0.000 0.000 0.230 111 R C 2.388 178.711 176.300 0.039 0.000 1.140 111 R CA 2.157 58.273 56.100 0.027 0.000 0.928 111 R CB -2.042 28.287 30.300 0.048 0.000 0.834 111 R HN 0.654 nan 8.270 nan 0.000 0.429 112 E N 1.215 121.442 120.200 0.045 0.000 2.401 112 E HA -0.038 4.312 4.350 -0.000 0.000 0.199 112 E C 1.134 177.751 176.600 0.029 0.000 1.023 112 E CA 1.168 57.591 56.400 0.039 0.000 0.859 112 E CB -0.359 29.365 29.700 0.040 0.000 0.780 112 E HN 0.691 nan 8.360 nan 0.000 0.523 113 K N 0.020 120.433 120.400 0.023 0.000 2.183 113 K HA 0.340 4.660 4.320 -0.000 0.000 0.274 113 K C 1.211 177.834 176.600 0.039 0.000 1.009 113 K CA 0.392 56.693 56.287 0.024 0.000 0.888 113 K CB 1.463 33.965 32.500 0.004 0.000 1.078 113 K HN 0.143 nan 8.250 nan 0.000 0.459 114 S N 3.094 118.819 115.700 0.041 0.000 2.348 114 S HA -0.050 4.420 4.470 -0.000 0.000 0.219 114 S C 0.100 174.732 174.600 0.054 0.000 1.033 114 S CA 0.545 58.771 58.200 0.043 0.000 0.974 114 S CB -0.071 63.151 63.200 0.035 0.000 0.868 114 S HN 0.716 nan 8.310 nan 0.000 0.459 115 E N 2.027 122.262 120.200 0.058 0.000 2.343 115 E HA 0.144 4.494 4.350 -0.000 0.000 0.269 115 E C -0.169 176.489 176.600 0.096 0.000 1.047 115 E CA -0.620 55.820 56.400 0.066 0.000 0.874 115 E CB 0.176 29.911 29.700 0.058 0.000 1.033 115 E HN 0.407 nan 8.360 nan 0.000 0.409 116 R N 2.159 122.712 120.500 0.088 0.000 2.501 116 R HA -0.101 4.239 4.340 -0.000 0.000 0.319 116 R C -0.772 175.610 176.300 0.137 0.000 0.913 116 R CA 0.299 56.465 56.100 0.111 0.000 1.104 116 R CB -0.180 30.157 30.300 0.062 0.000 0.901 116 R HN 0.553 nan 8.270 nan 0.000 0.407 117 H N 1.968 121.081 119.070 0.072 0.000 2.463 117 H HA 0.314 4.870 4.556 -0.000 0.000 0.332 117 H C -0.920 174.438 175.328 0.051 0.000 1.127 117 H CA -0.144 55.926 56.048 0.037 0.000 1.238 117 H CB 1.631 31.399 29.762 0.009 0.000 1.478 117 H HN 0.546 nan 8.280 nan 0.000 0.499 118 T N 4.764 119.091 114.554 -0.379 0.000 2.779 118 T HA 0.369 4.719 4.350 -0.000 0.000 0.280 118 T C -0.751 173.791 174.700 -0.265 0.000 0.987 118 T CA -0.746 61.226 62.100 -0.214 0.000 0.966 118 T CB 0.840 69.580 68.868 -0.214 0.000 0.933 118 T HN 0.311 nan 8.240 nan 0.000 0.442 119 V N 4.223 124.082 119.914 -0.092 0.000 2.370 119 V HA 0.507 4.627 4.120 -0.000 0.000 0.283 119 V C -0.136 175.878 176.094 -0.134 0.000 1.023 119 V CA -0.694 61.536 62.300 -0.116 0.000 0.857 119 V CB 1.465 33.252 31.823 -0.059 0.000 0.985 119 V HN 0.711 nan 8.190 nan 0.000 0.443 120 V N 5.361 125.139 119.914 -0.226 0.000 2.540 120 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 120 V C -0.182 175.909 176.094 -0.004 0.000 1.035 120 V CA -0.743 61.464 62.300 -0.155 0.000 0.873 120 V CB 2.125 33.733 31.823 -0.359 0.000 0.992 120 V HN 0.575 nan 8.190 nan 0.000 0.428 121 V N 5.852 125.801 119.914 0.057 0.000 2.383 121 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 121 V C 0.958 177.130 176.094 0.130 0.000 1.036 121 V CA -0.290 62.062 62.300 0.087 0.000 0.889 121 V CB 1.232 33.091 31.823 0.060 0.000 0.985 121 V HN 0.839 nan 8.190 nan 0.000 0.459 122 R N 1.603 122.195 120.500 0.153 0.000 2.307 122 R HA 0.188 4.528 4.340 -0.000 0.000 0.200 122 R C 0.678 177.005 176.300 0.045 0.000 0.893 122 R CA -0.063 56.103 56.100 0.111 0.000 1.042 122 R CB 0.582 30.963 30.300 0.135 0.000 1.059 122 R HN 0.626 nan 8.270 nan 0.000 0.530 123 S N 1.439 117.178 115.700 0.064 0.000 2.560 123 S HA 0.029 4.499 4.470 -0.000 0.000 0.284 123 S C 0.200 174.820 174.600 0.033 0.000 1.327 123 S CA 0.301 58.529 58.200 0.047 0.000 1.055 123 S CB 1.286 64.531 63.200 0.073 0.000 0.868 123 S HN 0.040 nan 8.310 nan 0.000 0.506 124 T N 3.651 118.207 114.554 0.003 0.000 2.752 124 T HA 0.414 4.764 4.350 -0.000 0.000 0.295 124 T C 0.120 174.894 174.700 0.122 0.000 0.923 124 T CA -0.364 61.730 62.100 -0.010 0.000 1.112 124 T CB -0.359 68.418 68.868 -0.152 0.000 0.884 124 T HN 0.524 nan 8.240 nan 0.000 0.525 125 V N 2.370 122.410 119.914 0.210 0.000 3.007 125 V HA 0.631 4.751 4.120 -0.000 0.000 0.311 125 V C -0.402 175.862 176.094 0.285 0.000 1.120 125 V CA -1.521 60.925 62.300 0.244 0.000 0.980 125 V CB 1.438 33.341 31.823 0.133 0.000 1.033 125 V HN 0.388 nan 8.190 nan 0.000 0.429 126 L N 2.415 123.706 121.223 0.112 0.000 2.482 126 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 126 L C -2.120 174.736 176.870 -0.022 0.000 1.228 126 L CA -1.477 53.294 54.840 -0.114 0.000 0.827 126 L CB -0.528 41.421 42.059 -0.183 0.000 1.099 126 L HN 0.565 nan 8.230 nan 0.000 0.494 127 P HA 0.183 nan 4.420 nan 0.000 0.263 127 P C 0.674 177.973 177.300 -0.001 0.000 1.195 127 P CA 0.939 64.038 63.100 -0.003 0.000 0.762 127 P CB 0.499 32.190 31.700 -0.014 0.000 0.799 128 G N 2.244 111.054 108.800 0.016 0.000 2.213 128 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 128 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 128 G C 1.275 176.187 174.900 0.019 0.000 0.991 128 G CA 0.524 45.633 45.100 0.015 0.000 0.629 128 G HN 0.435 nan 8.290 nan 0.000 0.517 129 T N 0.947 115.516 114.554 0.025 0.000 2.607 129 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 129 T C 2.509 177.229 174.700 0.034 0.000 1.049 129 T CA 2.269 64.389 62.100 0.032 0.000 1.162 129 T CB -0.394 68.503 68.868 0.048 0.000 0.863 129 T HN 0.386 nan 8.240 nan 0.000 0.424 130 V N 2.570 122.508 119.914 0.040 0.000 2.392 130 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 130 V C 2.359 178.476 176.094 0.037 0.000 1.059 130 V CA 1.525 63.849 62.300 0.041 0.000 1.051 130 V CB -0.577 31.273 31.823 0.045 0.000 0.658 130 V HN 0.510 nan 8.190 nan 0.000 0.455 131 N N 0.757 119.476 118.700 0.030 0.000 2.300 131 N HA -0.064 4.676 4.740 -0.000 0.000 0.179 131 N C 1.095 176.619 175.510 0.022 0.000 1.016 131 N CA 1.085 54.150 53.050 0.025 0.000 0.876 131 N CB -0.188 38.311 38.487 0.019 0.000 0.979 131 N HN 0.509 nan 8.380 nan 0.000 0.432 132 N N -0.165 118.547 118.700 0.020 0.000 2.203 132 N HA 0.136 4.876 4.740 -0.000 0.000 0.207 132 N C 0.856 176.375 175.510 0.016 0.000 1.130 132 N CA 0.096 53.156 53.050 0.016 0.000 0.861 132 N CB 1.353 39.847 38.487 0.012 0.000 1.005 132 N HN 0.025 nan 8.380 nan 0.000 0.507 133 V N -1.342 118.584 119.914 0.020 0.000 3.359 133 V HA 0.066 4.186 4.120 -0.000 0.000 0.204 133 V C 1.869 177.972 176.094 0.016 0.000 1.410 133 V CA 0.129 62.440 62.300 0.017 0.000 1.303 133 V CB 0.234 32.069 31.823 0.020 0.000 1.198 133 V HN -0.148 nan 8.190 nan 0.000 0.531 134 V N 1.126 121.054 119.914 0.024 0.000 2.244 134 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 134 V C 2.826 178.939 176.094 0.033 0.000 1.042 134 V CA 2.818 65.130 62.300 0.020 0.000 1.006 134 V CB -0.719 31.121 31.823 0.028 0.000 0.641 134 V HN 0.578 nan 8.190 nan 0.000 0.446 135 I N 0.257 120.866 120.570 0.065 0.000 2.127 135 I HA -0.135 4.035 4.170 -0.000 0.000 0.241 135 I C 0.759 176.932 176.117 0.092 0.000 1.075 135 I CA 2.886 64.255 61.300 0.115 0.000 1.334 135 I CB -2.793 35.261 38.000 0.090 0.000 1.040 135 I HN 0.390 nan 8.210 nan 0.000 0.405 136 P HA -0.109 nan 4.420 nan 0.000 0.216 136 P C 1.955 179.254 177.300 -0.001 0.000 1.153 136 P CA 1.083 64.197 63.100 0.024 0.000 0.848 136 P CB -0.159 31.549 31.700 0.012 0.000 0.787 137 L N -1.420 119.792 121.223 -0.017 0.000 2.141 137 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 137 L C 2.322 179.127 176.870 -0.109 0.000 1.094 137 L CA 1.197 56.003 54.840 -0.057 0.000 0.763 137 L CB -0.543 41.487 42.059 -0.048 0.000 0.908 137 L HN -0.048 nan 8.230 nan 0.000 0.437 138 I N -0.915 119.599 120.570 -0.093 0.000 2.333 138 I HA -0.185 3.985 4.170 -0.000 0.000 0.246 138 I C 2.321 178.372 176.117 -0.110 0.000 1.106 138 I CA 0.830 62.016 61.300 -0.191 0.000 1.411 138 I CB -0.294 37.522 38.000 -0.307 0.000 1.082 138 I HN 0.249 nan 8.210 nan 0.000 0.420 139 E N 1.258 121.500 120.200 0.070 0.000 2.023 139 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 139 E C 1.747 178.351 176.600 0.007 0.000 1.003 139 E CA 1.742 58.221 56.400 0.131 0.000 0.809 139 E CB -0.085 29.683 29.700 0.114 0.000 0.755 139 E HN 0.398 nan 8.360 nan 0.000 0.449 140 D N 0.149 120.524 120.400 -0.040 0.000 2.103 140 D HA -0.176 4.464 4.640 -0.000 0.000 0.190 140 D C 2.035 178.235 176.300 -0.167 0.000 0.997 140 D CA 1.134 55.086 54.000 -0.080 0.000 0.833 140 D CB -0.567 40.185 40.800 -0.080 0.000 0.961 140 D HN 0.237 nan 8.370 nan 0.000 0.447 141 C N 0.360 119.480 119.300 -0.300 0.000 2.432 141 C HA -0.026 4.434 4.460 -0.000 0.000 0.282 141 C C 2.742 177.468 174.990 -0.440 0.000 1.388 141 C CA 1.182 59.834 59.018 -0.610 0.000 1.777 141 C CB -1.008 26.186 27.740 -0.910 0.000 1.882 141 C HN 0.427 nan 8.230 nan 0.000 0.520 142 S N -0.807 114.754 115.700 -0.232 0.000 2.497 142 S HA 0.348 4.818 4.470 -0.000 0.000 0.218 142 S C 1.685 176.273 174.600 -0.021 0.000 1.023 142 S CA 1.161 59.292 58.200 -0.116 0.000 0.913 142 S CB -0.125 63.009 63.200 -0.110 0.000 0.800 142 S HN 0.928 nan 8.310 nan 0.000 0.505 143 G N 0.885 109.678 108.800 -0.011 0.000 2.245 143 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.264 143 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.264 143 G C 0.260 175.191 174.900 0.052 0.000 0.985 143 G CA 0.640 45.751 45.100 0.018 0.000 0.625 143 G HN 1.128 nan 8.290 nan 0.000 0.536 144 K N -0.174 120.288 120.400 0.104 0.000 2.098 144 K HA 0.911 5.231 4.320 -0.000 0.000 0.261 144 K C 0.139 176.837 176.600 0.164 0.000 0.987 144 K CA 0.744 57.120 56.287 0.149 0.000 0.916 144 K CB 0.453 33.102 32.500 0.248 0.000 1.039 144 K HN 1.590 nan 8.250 nan 0.000 0.455 145 K N 0.715 121.127 120.400 0.020 0.000 2.227 145 K HA 0.712 5.032 4.320 -0.000 0.000 0.280 145 K C 0.416 176.781 176.600 -0.391 0.000 1.041 145 K CA -0.127 56.110 56.287 -0.083 0.000 0.905 145 K CB 0.778 33.231 32.500 -0.079 0.000 1.068 145 K HN 1.667 nan 8.250 nan 0.000 0.470 146 A N 1.291 123.842 122.820 -0.448 0.000 2.548 146 A HA 0.514 4.834 4.320 -0.000 0.000 0.247 146 A C 1.649 178.897 177.584 -0.560 0.000 1.067 146 A CA 1.302 52.819 52.037 -0.867 0.000 0.757 146 A CB -0.858 17.999 19.000 -0.240 0.000 0.996 146 A HN 2.385 nan 8.150 nan 0.000 0.504 147 G N 0.758 109.180 108.800 -0.630 0.000 3.047 147 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.203 147 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.203 147 G C 1.304 176.053 174.900 -0.251 0.000 1.444 147 G CA 0.756 45.669 45.100 -0.313 0.000 1.020 147 G HN 2.056 nan 8.290 nan 0.000 0.563 148 V N -1.109 118.665 119.914 -0.233 0.000 2.407 148 V HA 0.161 4.281 4.120 -0.000 0.000 0.245 148 V C 2.006 178.020 176.094 -0.132 0.000 1.041 148 V CA 2.802 65.014 62.300 -0.145 0.000 1.040 148 V CB -0.478 31.283 31.823 -0.103 0.000 0.671 148 V HN 0.369 nan 8.190 nan 0.000 0.455 149 D N 0.799 121.089 120.400 -0.184 0.000 2.201 149 D HA 0.172 4.812 4.640 -0.000 0.000 0.209 149 D C 0.560 176.881 176.300 0.035 0.000 0.961 149 D CA 1.166 55.133 54.000 -0.055 0.000 0.861 149 D CB 0.152 40.968 40.800 0.028 0.000 0.997 149 D HN 0.699 nan 8.370 nan 0.000 0.486 150 F N -0.445 119.504 119.950 -0.001 0.000 2.588 150 F HA 0.714 5.241 4.527 -0.000 0.000 0.310 150 F C 0.136 175.925 175.800 -0.017 0.000 1.082 150 F CA -1.765 56.236 58.000 0.002 0.000 0.929 150 F CB 1.155 40.166 39.000 0.019 0.000 1.254 150 F HN -0.182 nan 8.300 nan 0.000 0.455 151 G N 1.386 110.279 108.800 0.155 0.000 2.467 151 G HA2 0.528 4.488 3.960 -0.000 0.000 0.257 151 G HA3 0.528 4.488 3.960 -0.000 0.000 0.257 151 G C -1.534 173.458 174.900 0.153 0.000 1.227 151 G CA -0.639 44.492 45.100 0.052 0.000 0.835 151 G HN 0.747 nan 8.290 nan 0.000 0.556 152 V N 0.589 120.541 119.914 0.064 0.000 2.925 152 V HA 0.955 5.075 4.120 -0.000 0.000 0.311 152 V C 0.398 176.508 176.094 0.028 0.000 1.104 152 V CA 0.337 62.691 62.300 0.090 0.000 0.954 152 V CB 2.214 34.120 31.823 0.137 0.000 1.022 152 V HN 1.365 nan 8.190 nan 0.000 0.427 153 G N 1.475 110.289 108.800 0.023 0.000 2.579 153 G HA2 0.536 4.496 3.960 -0.000 0.000 0.292 153 G HA3 0.536 4.496 3.960 -0.000 0.000 0.292 153 G C -1.331 173.591 174.900 0.036 0.000 1.484 153 G CA -0.377 44.737 45.100 0.023 0.000 0.813 153 G HN 0.589 nan 8.290 nan 0.000 0.515 154 T N 0.296 114.882 114.554 0.052 0.000 2.855 154 T HA 0.638 4.988 4.350 -0.000 0.000 0.281 154 T C -0.280 174.472 174.700 0.087 0.000 1.007 154 T CA -0.666 61.474 62.100 0.066 0.000 1.009 154 T CB 0.905 69.808 68.868 0.058 0.000 0.983 154 T HN 0.584 nan 8.240 nan 0.000 0.455 155 N N 4.262 123.024 118.700 0.103 0.000 2.751 155 N HA 0.258 4.998 4.740 -0.000 0.000 0.238 155 N C -2.990 172.538 175.510 0.029 0.000 1.351 155 N CA -1.207 51.912 53.050 0.116 0.000 0.751 155 N CB 1.372 40.020 38.487 0.268 0.000 1.342 155 N HN 0.264 nan 8.380 nan 0.000 0.540 156 P HA 0.047 nan 4.420 nan 0.000 0.272 156 P C -0.957 176.076 177.300 -0.446 0.000 1.248 156 P CA 0.368 63.310 63.100 -0.265 0.000 0.799 156 P CB 0.531 32.022 31.700 -0.349 0.000 0.997 157 E N -0.918 118.909 120.200 -0.621 0.000 2.367 157 E HA 0.557 4.907 4.350 -0.000 0.000 0.273 157 E C -1.301 174.839 176.600 -0.766 0.000 0.903 157 E CA -0.503 55.567 56.400 -0.549 0.000 0.764 157 E CB 0.695 30.270 29.700 -0.208 0.000 1.252 157 E HN 0.196 nan 8.360 nan 0.000 0.446 158 F N 0.438 120.380 119.950 -0.013 0.000 2.775 158 F HA 0.338 4.865 4.527 -0.000 0.000 0.313 158 F C -0.279 175.545 175.800 0.040 0.000 1.121 158 F CA -0.637 57.380 58.000 0.028 0.000 1.206 158 F CB 0.307 39.327 39.000 0.034 0.000 1.052 158 F HN 0.194 nan 8.300 nan 0.000 0.524 159 L N 1.700 123.003 121.223 0.132 0.000 2.485 159 L HA 0.255 4.595 4.340 -0.000 0.000 0.275 159 L C 0.327 177.263 176.870 0.110 0.000 1.207 159 L CA 0.228 55.146 54.840 0.129 0.000 0.855 159 L CB 0.279 42.411 42.059 0.122 0.000 1.114 159 L HN 0.129 nan 8.230 nan 0.000 0.485 160 R N 1.981 122.542 120.500 0.102 0.000 2.445 160 R HA 0.323 4.663 4.340 -0.000 0.000 0.308 160 R C -0.636 175.706 176.300 0.070 0.000 0.961 160 R CA -0.807 55.337 56.100 0.073 0.000 0.862 160 R CB 1.495 31.828 30.300 0.055 0.000 1.144 160 R HN 0.552 nan 8.270 nan 0.000 0.447 161 E N 1.103 121.334 120.200 0.051 0.000 2.467 161 E HA -0.137 4.213 4.350 -0.000 0.000 0.264 161 E C 0.378 177.020 176.600 0.069 0.000 1.020 161 E CA 1.170 57.614 56.400 0.073 0.000 0.945 161 E CB 0.504 30.213 29.700 0.014 0.000 0.942 161 E HN 0.878 nan 8.360 nan 0.000 0.449 162 S N 0.272 116.027 115.700 0.092 0.000 2.000 162 S HA -0.235 4.235 4.470 -0.000 0.000 0.243 162 S C 0.801 175.439 174.600 0.063 0.000 1.092 162 S CA 1.525 59.767 58.200 0.070 0.000 1.426 162 S CB -1.816 61.414 63.200 0.049 0.000 1.779 162 S HN 0.811 nan 8.310 nan 0.000 0.565 163 T N -1.723 112.874 114.554 0.070 0.000 3.275 163 T HA 0.803 5.153 4.350 -0.000 0.000 0.298 163 T C 1.679 176.439 174.700 0.100 0.000 0.988 163 T CA 0.916 63.062 62.100 0.076 0.000 0.936 163 T CB 0.419 69.326 68.868 0.066 0.000 1.159 163 T HN 1.351 nan 8.240 nan 0.000 0.519 164 A N 2.336 125.219 122.820 0.104 0.000 1.896 164 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 164 A C 2.060 179.729 177.584 0.142 0.000 1.206 164 A CA 2.035 54.146 52.037 0.123 0.000 0.647 164 A CB -0.938 18.131 19.000 0.115 0.000 0.828 164 A HN 0.613 nan 8.150 nan 0.000 0.455 165 I N -0.328 120.307 120.570 0.108 0.000 2.179 165 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 165 I C 3.119 179.340 176.117 0.173 0.000 1.088 165 I CA 1.894 63.258 61.300 0.107 0.000 1.357 165 I CB -0.431 37.601 38.000 0.053 0.000 1.051 165 I HN 0.461 nan 8.210 nan 0.000 0.409 166 K N 0.182 120.685 120.400 0.170 0.000 2.063 166 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 166 K C 1.688 178.450 176.600 0.270 0.000 1.048 166 K CA 2.194 58.624 56.287 0.240 0.000 0.928 166 K CB -1.147 31.456 32.500 0.173 0.000 0.713 166 K HN 0.355 nan 8.250 nan 0.000 0.442 167 D N -1.404 119.117 120.400 0.203 0.000 2.178 167 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 167 D C 1.741 178.148 176.300 0.179 0.000 0.974 167 D CA 1.123 55.232 54.000 0.182 0.000 0.841 167 D CB -0.205 40.684 40.800 0.149 0.000 0.953 167 D HN 0.611 nan 8.370 nan 0.000 0.478 168 Y N 1.755 122.099 120.300 0.072 0.000 2.220 168 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 168 Y C 1.568 177.458 175.900 -0.016 0.000 1.129 168 Y CA 1.286 59.407 58.100 0.036 0.000 1.161 168 Y CB 0.024 38.500 38.460 0.026 0.000 0.997 168 Y HN -0.201 nan 8.280 nan 0.000 0.522 169 D N -0.647 119.891 120.400 0.230 0.000 2.269 169 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 169 D C -0.340 175.600 176.300 -0.600 0.000 0.963 169 D CA 1.274 55.188 54.000 -0.143 0.000 0.864 169 D CB -0.061 40.627 40.800 -0.186 0.000 0.936 169 D HN 0.259 nan 8.370 nan 0.000 0.505 170 F N 0.613 120.607 119.950 0.073 0.000 2.794 170 F HA 0.272 4.799 4.527 -0.000 0.000 0.353 170 F C -2.230 173.574 175.800 0.007 0.000 1.371 170 F CA -1.809 56.210 58.000 0.032 0.000 1.173 170 F CB 1.373 40.393 39.000 0.033 0.000 1.693 170 F HN -0.245 nan 8.300 nan 0.000 0.606 171 P HA 0.419 nan 4.420 nan 0.000 0.278 171 P C -2.438 174.861 177.300 -0.002 0.000 1.258 171 P CA -1.325 61.790 63.100 0.026 0.000 0.811 171 P CB 0.766 32.431 31.700 -0.059 0.000 1.063 175 V N 4.863 124.827 119.914 0.082 0.000 2.384 175 V HA 0.582 4.702 4.120 -0.000 0.000 0.287 175 V C -0.163 175.975 176.094 0.072 0.000 1.020 175 V CA -0.655 61.709 62.300 0.107 0.000 0.850 175 V CB 1.324 33.279 31.823 0.221 0.000 0.987 175 V HN 0.756 nan 8.190 nan 0.000 0.436 176 I N 3.951 124.564 120.570 0.072 0.000 2.378 176 I HA 0.549 4.719 4.170 -0.000 0.000 0.291 176 I C 0.796 176.953 176.117 0.067 0.000 0.992 176 I CA -0.272 61.078 61.300 0.084 0.000 1.154 176 I CB 1.816 39.874 38.000 0.096 0.000 1.315 176 I HN 0.705 nan 8.210 nan 0.000 0.448 177 G N 5.594 114.434 108.800 0.066 0.000 2.356 177 G HA2 0.469 4.429 3.960 -0.000 0.000 0.312 177 G HA3 0.469 4.429 3.960 -0.000 0.000 0.312 177 G C -0.538 174.389 174.900 0.045 0.000 1.096 177 G CA -0.318 44.814 45.100 0.053 0.000 0.950 177 G HN 0.731 nan 8.290 nan 0.000 0.428 178 E N 2.203 122.424 120.200 0.035 0.000 2.207 178 E HA 0.547 4.897 4.350 -0.000 0.000 0.270 178 E C -0.307 176.301 176.600 0.013 0.000 0.927 178 E CA -0.947 55.467 56.400 0.024 0.000 0.799 178 E CB 2.153 31.866 29.700 0.022 0.000 1.172 178 E HN 0.265 nan 8.360 nan 0.000 0.404 179 L N 2.014 123.239 121.223 0.003 0.000 2.453 179 L HA 0.184 4.524 4.340 -0.000 0.000 0.190 179 L C -0.145 176.712 176.870 -0.021 0.000 1.093 179 L CA 0.849 55.683 54.840 -0.010 0.000 0.834 179 L CB 0.322 42.371 42.059 -0.017 0.000 1.090 179 L HN 0.808 nan 8.230 nan 0.000 0.489 180 D N -0.962 119.420 120.400 -0.029 0.000 2.256 180 D HA 0.193 4.833 4.640 -0.000 0.000 0.240 180 D C 0.825 177.113 176.300 -0.022 0.000 1.062 180 D CA 0.423 54.402 54.000 -0.035 0.000 0.832 180 D CB 1.786 42.551 40.800 -0.058 0.000 1.135 180 D HN 0.100 nan 8.370 nan 0.000 0.484 181 K N 3.230 123.620 120.400 -0.016 0.000 2.127 181 K HA -0.319 4.001 4.320 -0.000 0.000 0.212 181 K C 1.990 178.585 176.600 -0.008 0.000 1.050 181 K CA 2.455 58.737 56.287 -0.008 0.000 0.929 181 K CB -1.350 31.145 32.500 -0.007 0.000 0.715 181 K HN 0.762 nan 8.250 nan 0.000 0.457 182 Q N -0.455 119.335 119.800 -0.016 0.000 2.077 182 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 182 Q C 2.520 178.509 176.000 -0.020 0.000 0.989 182 Q CA 2.186 57.978 55.803 -0.018 0.000 0.853 182 Q CB -0.453 28.271 28.738 -0.024 0.000 0.907 182 Q HN 0.680 nan 8.270 nan 0.000 0.418 183 T N 0.155 114.695 114.554 -0.023 0.000 2.857 183 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 183 T C 1.859 176.554 174.700 -0.008 0.000 1.048 183 T CA 1.083 63.166 62.100 -0.029 0.000 1.139 183 T CB -0.553 68.296 68.868 -0.031 0.000 0.874 183 T HN 0.575 nan 8.240 nan 0.000 0.455 184 G N 1.595 110.398 108.800 0.006 0.000 2.440 184 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 184 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 184 G C 1.314 176.233 174.900 0.032 0.000 1.154 184 G CA 0.891 46.008 45.100 0.027 0.000 0.767 184 G HN 0.366 nan 8.290 nan 0.000 0.552 185 D N -0.015 120.395 120.400 0.017 0.000 2.117 185 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 185 D C 2.430 178.739 176.300 0.015 0.000 0.982 185 D CA -0.009 54.002 54.000 0.018 0.000 0.828 185 D CB -0.241 40.565 40.800 0.009 0.000 0.967 185 D HN 0.107 nan 8.370 nan 0.000 0.464 186 L N 0.642 121.863 121.223 -0.003 0.000 1.989 186 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 186 L C 2.071 178.931 176.870 -0.016 0.000 1.071 186 L CA 1.373 56.200 54.840 -0.022 0.000 0.749 186 L CB -0.681 41.345 42.059 -0.055 0.000 0.890 186 L HN 0.073 nan 8.230 nan 0.000 0.431 187 L N 0.251 121.482 121.223 0.014 0.000 2.012 187 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 187 L C 2.643 179.572 176.870 0.099 0.000 1.073 187 L CA 1.820 56.702 54.840 0.070 0.000 0.748 187 L CB -1.334 40.834 42.059 0.183 0.000 0.891 187 L HN 0.410 nan 8.230 nan 0.000 0.431 188 E N -0.417 119.848 120.200 0.108 0.000 2.110 188 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 188 E C 2.105 178.752 176.600 0.078 0.000 0.988 188 E CA 1.237 57.708 56.400 0.117 0.000 0.804 188 E CB 0.031 29.781 29.700 0.084 0.000 0.745 188 E HN 0.531 nan 8.360 nan 0.000 0.458 189 E N 0.123 120.347 120.200 0.040 0.000 2.150 189 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 189 E C 1.968 178.583 176.600 0.025 0.000 0.985 189 E CA 0.882 57.301 56.400 0.033 0.000 0.814 189 E CB -0.001 29.714 29.700 0.025 0.000 0.752 189 E HN 0.376 nan 8.360 nan 0.000 0.466 190 I N -0.173 120.372 120.570 -0.041 0.000 2.233 190 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 190 I C 1.231 177.265 176.117 -0.140 0.000 1.093 190 I CA 0.854 62.072 61.300 -0.136 0.000 1.380 190 I CB -0.008 37.750 38.000 -0.403 0.000 1.067 190 I HN 0.170 nan 8.210 nan 0.000 0.413 191 Y N 0.115 120.456 120.300 0.068 0.000 2.461 191 Y HA 0.122 4.672 4.550 -0.000 0.000 0.277 191 Y C 2.165 178.076 175.900 0.017 0.000 1.182 191 Y CA -0.136 57.979 58.100 0.025 0.000 1.276 191 Y CB -0.635 37.824 38.460 -0.002 0.000 1.087 191 Y HN 0.029 nan 8.280 nan 0.000 0.519 192 R N 0.863 121.444 120.500 0.135 0.000 2.119 192 R HA -0.190 4.150 4.340 -0.000 0.000 0.246 192 R C 1.141 177.483 176.300 0.069 0.000 1.146 192 R CA 1.853 58.005 56.100 0.088 0.000 0.962 192 R CB 0.126 30.462 30.300 0.060 0.000 0.863 192 R HN 0.201 nan 8.270 nan 0.000 0.442 193 E N 0.368 120.607 120.200 0.065 0.000 2.502 193 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 193 E C 0.073 176.687 176.600 0.022 0.000 1.062 193 E CA 0.214 56.637 56.400 0.039 0.000 0.867 193 E CB 0.050 29.766 29.700 0.027 0.000 0.888 193 E HN 0.399 nan 8.360 nan 0.000 0.510 194 L N 1.912 123.158 121.223 0.038 0.000 2.319 194 L HA 0.105 4.445 4.340 -0.000 0.000 0.280 194 L C 0.735 177.605 176.870 0.000 0.000 1.099 194 L CA -0.422 54.412 54.840 -0.010 0.000 0.828 194 L CB 0.487 42.542 42.059 -0.007 0.000 1.150 194 L HN -0.206 nan 8.230 nan 0.000 0.442 195 D N 3.573 123.974 120.400 0.001 0.000 2.671 195 D HA 0.403 5.043 4.640 -0.000 0.000 0.228 195 D C -0.338 175.992 176.300 0.050 0.000 1.102 195 D CA 0.206 54.239 54.000 0.054 0.000 1.044 195 D CB 0.050 40.924 40.800 0.124 0.000 1.113 195 D HN 0.593 nan 8.370 nan 0.000 0.480 196 A N 1.893 124.724 122.820 0.018 0.000 2.612 196 A HA 0.622 4.942 4.320 -0.000 0.000 0.293 196 A C -2.737 174.841 177.584 -0.009 0.000 1.075 196 A CA -1.237 50.800 52.037 0.001 0.000 0.680 196 A CB 0.745 19.733 19.000 -0.020 0.000 1.279 196 A HN 0.188 nan 8.150 nan 0.000 0.411 197 P HA 0.483 nan 4.420 nan 0.000 0.271 197 P C -0.874 176.414 177.300 -0.019 0.000 1.218 197 P CA 0.125 63.216 63.100 -0.016 0.000 0.780 197 P CB 0.360 32.045 31.700 -0.025 0.000 0.901 198 I N 3.004 123.573 120.570 -0.001 0.000 2.354 198 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 198 I C 0.025 176.149 176.117 0.011 0.000 0.989 198 I CA -0.654 60.651 61.300 0.008 0.000 1.188 198 I CB 0.980 39.003 38.000 0.038 0.000 1.342 198 I HN 0.142 nan 8.210 nan 0.000 0.457 199 I N 6.741 127.319 120.570 0.014 0.000 2.382 199 I HA 0.399 4.569 4.170 -0.000 0.000 0.286 199 I C -0.168 175.969 176.117 0.033 0.000 1.002 199 I CA -0.457 60.854 61.300 0.018 0.000 1.135 199 I CB 1.263 39.271 38.000 0.012 0.000 1.288 199 I HN 0.426 nan 8.210 nan 0.000 0.448 200 R N 6.194 126.711 120.500 0.030 0.000 2.338 200 R HA 0.656 4.996 4.340 -0.000 0.000 0.317 200 R C -0.680 175.637 176.300 0.028 0.000 0.968 200 R CA -0.857 55.264 56.100 0.034 0.000 0.849 200 R CB 1.581 31.901 30.300 0.033 0.000 1.128 200 R HN 0.418 nan 8.270 nan 0.000 0.448 201 K N 0.554 120.973 120.400 0.033 0.000 2.466 201 K HA 0.271 4.591 4.320 -0.000 0.000 0.277 201 K C -0.534 176.084 176.600 0.030 0.000 1.039 201 K CA -0.749 55.554 56.287 0.028 0.000 0.904 201 K CB 1.568 34.088 32.500 0.032 0.000 1.506 201 K HN 0.682 nan 8.250 nan 0.000 0.441 202 T N -1.901 112.668 114.554 0.026 0.000 2.918 202 T HA 0.134 4.484 4.350 -0.000 0.000 0.302 202 T C 1.629 176.349 174.700 0.033 0.000 1.045 202 T CA -0.556 61.559 62.100 0.026 0.000 1.114 202 T CB 0.640 69.522 68.868 0.023 0.000 0.965 202 T HN 0.193 nan 8.240 nan 0.000 0.540 203 V N 2.855 122.788 119.914 0.032 0.000 2.233 203 V HA -0.275 3.845 4.120 -0.000 0.000 0.252 203 V C 2.730 178.850 176.094 0.044 0.000 1.063 203 V CA 2.629 64.952 62.300 0.039 0.000 1.032 203 V CB -1.109 30.734 31.823 0.035 0.000 0.645 203 V HN 0.989 nan 8.190 nan 0.000 0.446 204 E N -0.239 119.984 120.200 0.038 0.000 2.097 204 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 204 E C 2.016 178.644 176.600 0.047 0.000 1.000 204 E CA 1.647 58.070 56.400 0.039 0.000 0.804 204 E CB -0.567 29.151 29.700 0.031 0.000 0.740 204 E HN 0.503 nan 8.360 nan 0.000 0.454 205 V N 0.854 120.795 119.914 0.045 0.000 2.358 205 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 205 V C 2.218 178.350 176.094 0.063 0.000 1.047 205 V CA 1.752 64.082 62.300 0.050 0.000 1.035 205 V CB -0.845 31.002 31.823 0.040 0.000 0.658 205 V HN 0.381 nan 8.190 nan 0.000 0.452 206 A N -0.729 122.130 122.820 0.065 0.000 1.933 206 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 206 A C 1.399 179.037 177.584 0.090 0.000 1.175 206 A CA 0.882 52.965 52.037 0.077 0.000 0.628 206 A CB -0.322 18.718 19.000 0.068 0.000 0.814 206 A HN 0.630 nan 8.150 nan 0.000 0.444 210 K N 1.526 122.015 120.400 0.148 0.000 2.032 210 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 210 K C 1.881 178.492 176.600 0.018 0.000 1.048 210 K CA 2.245 58.579 56.287 0.079 0.000 0.927 210 K CB -0.606 31.849 32.500 -0.075 0.000 0.712 210 K HN 0.326 nan 8.250 nan 0.000 0.441 211 Y N 1.068 121.391 120.300 0.039 0.000 2.128 211 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 211 Y C 2.352 178.274 175.900 0.037 0.000 1.154 211 Y CA 2.393 60.512 58.100 0.032 0.000 1.149 211 Y CB -0.630 37.850 38.460 0.033 0.000 0.976 211 Y HN 0.160 nan 8.280 nan 0.000 0.505 212 T N -1.236 113.436 114.554 0.196 0.000 2.720 212 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 212 T C 2.070 176.830 174.700 0.100 0.000 1.037 212 T CA 1.515 63.697 62.100 0.136 0.000 1.144 212 T CB -0.952 67.968 68.868 0.087 0.000 0.864 212 T HN 0.424 nan 8.240 nan 0.000 0.444 213 C N 1.674 121.006 119.300 0.054 0.000 2.429 213 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 213 C C 2.823 177.570 174.990 -0.406 0.000 1.262 213 C CA 0.318 59.302 59.018 -0.057 0.000 1.733 213 C CB -1.258 26.526 27.740 0.073 0.000 2.010 213 C HN 0.536 nan 8.230 nan 0.000 0.483 214 N N 0.830 119.386 118.700 -0.240 0.000 2.171 214 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 214 N C 1.635 177.089 175.510 -0.093 0.000 1.021 214 N CA 0.994 53.897 53.050 -0.245 0.000 0.854 214 N CB -0.443 37.939 38.487 -0.174 0.000 0.994 214 N HN 0.307 nan 8.380 nan 0.000 0.426 215 V N 0.457 120.390 119.914 0.032 0.000 2.809 215 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 215 V C 1.921 178.117 176.094 0.170 0.000 1.080 215 V CA 0.809 63.177 62.300 0.113 0.000 1.102 215 V CB -0.432 31.490 31.823 0.165 0.000 0.705 215 V HN 0.504 nan 8.190 nan 0.000 0.475 216 W N 0.679 121.954 121.300 -0.041 0.000 2.409 216 W HA -0.141 4.519 4.660 -0.000 0.000 0.299 216 W C 2.310 178.896 176.519 0.112 0.000 1.203 216 W CA 1.538 58.894 57.345 0.019 0.000 1.298 216 W CB -0.270 29.195 29.460 0.008 0.000 1.127 216 W HN 0.425 nan 8.180 nan 0.000 0.528 217 H N 0.246 119.289 119.070 -0.046 0.000 2.321 217 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 217 H C 2.499 177.731 175.328 -0.161 0.000 1.087 217 H CA 1.311 57.259 56.048 -0.167 0.000 1.319 217 H CB -0.366 29.380 29.762 -0.028 0.000 1.379 217 H HN 0.146 nan 8.280 nan 0.000 0.501 218 A N 1.110 123.963 122.820 0.055 0.000 2.019 218 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 218 A C 2.459 180.033 177.584 -0.018 0.000 1.164 218 A CA 1.264 53.316 52.037 0.024 0.000 0.644 218 A CB -0.602 18.425 19.000 0.046 0.000 0.805 218 A HN 0.483 nan 8.150 nan 0.000 0.449 219 A N -0.392 122.388 122.820 -0.067 0.000 2.021 219 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 219 A C 2.044 179.513 177.584 -0.191 0.000 1.163 219 A CA 1.333 53.320 52.037 -0.084 0.000 0.676 219 A CB -0.212 18.778 19.000 -0.017 0.000 0.818 219 A HN 0.515 nan 8.150 nan 0.000 0.453 220 K N -0.305 119.863 120.400 -0.387 0.000 2.001 220 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 220 K C 1.846 178.383 176.600 -0.103 0.000 1.048 220 K CA 1.392 57.464 56.287 -0.358 0.000 0.932 220 K CB -0.440 31.767 32.500 -0.487 0.000 0.715 220 K HN 0.221 nan 8.250 nan 0.000 0.437 221 V N 1.526 121.387 119.914 -0.088 0.000 2.324 221 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 221 V C 2.211 178.302 176.094 -0.006 0.000 1.060 221 V CA 2.158 64.437 62.300 -0.035 0.000 1.042 221 V CB -0.656 31.150 31.823 -0.028 0.000 0.650 221 V HN 0.444 nan 8.190 nan 0.000 0.450 222 T N -0.403 114.153 114.554 0.003 0.000 2.708 222 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 222 T C 1.627 176.353 174.700 0.044 0.000 1.037 222 T CA 1.984 64.097 62.100 0.022 0.000 1.146 222 T CB -0.355 68.534 68.868 0.035 0.000 0.865 222 T HN 0.509 nan 8.240 nan 0.000 0.435 223 F N 2.077 121.983 119.950 -0.074 0.000 2.102 223 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 223 F C 2.434 178.201 175.800 -0.056 0.000 1.105 223 F CA 1.190 59.153 58.000 -0.060 0.000 1.239 223 F CB -0.606 38.342 39.000 -0.087 0.000 0.991 223 F HN 0.136 nan 8.300 nan 0.000 0.474 224 A N 0.485 123.372 122.820 0.113 0.000 1.940 224 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 224 A C 2.029 179.557 177.584 -0.092 0.000 1.176 224 A CA 2.042 54.086 52.037 0.012 0.000 0.631 224 A CB -0.937 18.094 19.000 0.052 0.000 0.814 224 A HN 0.531 nan 8.150 nan 0.000 0.446 225 N N -0.153 118.504 118.700 -0.072 0.000 2.171 225 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 225 N C 1.658 177.106 175.510 -0.104 0.000 1.021 225 N CA 1.457 54.465 53.050 -0.070 0.000 0.854 225 N CB -0.411 38.051 38.487 -0.042 0.000 0.994 225 N HN 0.647 nan 8.380 nan 0.000 0.426 226 E N 0.205 120.322 120.200 -0.138 0.000 2.150 226 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 226 E C 1.640 178.100 176.600 -0.232 0.000 0.985 226 E CA 0.399 56.711 56.400 -0.147 0.000 0.814 226 E CB 0.118 29.747 29.700 -0.117 0.000 0.752 226 E HN 0.251 nan 8.360 nan 0.000 0.466 227 I N 0.640 120.983 120.570 -0.380 0.000 2.286 227 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 227 I C 2.483 178.483 176.117 -0.194 0.000 1.104 227 I CA 1.175 62.254 61.300 -0.369 0.000 1.397 227 I CB -1.320 36.366 38.000 -0.522 0.000 1.072 227 I HN 0.108 nan 8.210 nan 0.000 0.417 228 G N 1.047 109.758 108.800 -0.148 0.000 2.422 228 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 228 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 228 G C 1.464 176.318 174.900 -0.076 0.000 1.146 228 G CA 0.593 45.639 45.100 -0.090 0.000 0.769 228 G HN 0.323 nan 8.290 nan 0.000 0.547 229 N N 0.801 119.454 118.700 -0.079 0.000 2.043 229 N HA -0.070 4.670 4.740 -0.000 0.000 0.193 229 N C 2.217 177.692 175.510 -0.059 0.000 1.037 229 N CA 0.974 53.989 53.050 -0.057 0.000 0.851 229 N CB -0.379 38.081 38.487 -0.045 0.000 1.027 229 N HN 0.368 nan 8.380 nan 0.000 0.422 230 I N 0.925 121.446 120.570 -0.082 0.000 2.226 230 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 230 I C 2.295 178.370 176.117 -0.070 0.000 1.100 230 I CA 0.991 62.242 61.300 -0.083 0.000 1.374 230 I CB -0.399 37.529 38.000 -0.120 0.000 1.057 230 I HN 0.073 nan 8.210 nan 0.000 0.413 231 A N 1.075 123.849 122.820 -0.075 0.000 1.869 231 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 231 A C 2.421 179.979 177.584 -0.043 0.000 1.203 231 A CA 2.403 54.406 52.037 -0.057 0.000 0.638 231 A CB -0.737 18.230 19.000 -0.056 0.000 0.831 231 A HN 0.401 nan 8.150 nan 0.000 0.450 232 K N -0.406 119.969 120.400 -0.041 0.000 2.103 232 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 232 K C 1.999 178.581 176.600 -0.029 0.000 1.048 232 K CA 1.331 57.598 56.287 -0.032 0.000 0.930 232 K CB -0.330 32.152 32.500 -0.030 0.000 0.716 232 K HN 0.387 nan 8.250 nan 0.000 0.444 233 A N 0.488 123.288 122.820 -0.033 0.000 2.119 233 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 233 A C 1.822 179.388 177.584 -0.029 0.000 1.153 233 A CA 0.897 52.916 52.037 -0.030 0.000 0.692 233 A CB 0.072 19.053 19.000 -0.033 0.000 0.799 233 A HN 0.200 nan 8.150 nan 0.000 0.458 234 V N -1.301 118.595 119.914 -0.031 0.000 3.621 234 V HA 0.345 4.465 4.120 -0.000 0.000 0.285 234 V C 1.580 177.661 176.094 -0.021 0.000 1.346 234 V CA 1.066 63.350 62.300 -0.026 0.000 1.104 234 V CB -0.125 31.680 31.823 -0.030 0.000 0.913 234 V HN 0.987 nan 8.190 nan 0.000 0.432 235 G N 0.457 109.245 108.800 -0.021 0.000 2.176 235 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.232 235 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.232 235 G C 0.241 175.131 174.900 -0.016 0.000 0.986 235 G CA 0.318 45.407 45.100 -0.017 0.000 0.643 235 G HN 1.122 nan 8.290 nan 0.000 0.522 236 V N -2.520 117.382 119.914 -0.020 0.000 3.113 236 V HA 0.850 4.970 4.120 -0.000 0.000 0.316 236 V C -0.299 175.782 176.094 -0.020 0.000 1.125 236 V CA -0.842 61.447 62.300 -0.018 0.000 1.026 236 V CB 2.118 33.931 31.823 -0.017 0.000 1.080 236 V HN 0.111 nan 8.190 nan 0.000 0.444 237 D N 1.396 121.785 120.400 -0.018 0.000 2.336 237 D HA 0.325 4.965 4.640 -0.000 0.000 0.249 237 D C 1.281 177.568 176.300 -0.021 0.000 1.213 237 D CA 0.722 54.711 54.000 -0.018 0.000 0.870 237 D CB 1.392 42.184 40.800 -0.014 0.000 1.076 237 D HN 0.904 nan 8.370 nan 0.000 0.483 238 G N 4.035 112.818 108.800 -0.027 0.000 2.501 238 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 238 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 238 G C 1.550 176.437 174.900 -0.023 0.000 1.114 238 G CA 0.363 45.443 45.100 -0.033 0.000 0.757 238 G HN 0.479 nan 8.290 nan 0.000 0.559 239 R N -0.373 120.116 120.500 -0.017 0.000 2.080 239 R HA 0.095 4.435 4.340 -0.000 0.000 0.222 239 R C 2.372 178.668 176.300 -0.007 0.000 1.107 239 R CA 0.962 57.056 56.100 -0.011 0.000 0.980 239 R CB -0.232 30.062 30.300 -0.011 0.000 0.879 239 R HN 0.447 nan 8.270 nan 0.000 0.439 240 E N 0.668 120.863 120.200 -0.008 0.000 2.085 240 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 240 E C 0.358 176.956 176.600 -0.003 0.000 0.994 240 E CA 0.745 57.142 56.400 -0.005 0.000 0.801 240 E CB 0.202 29.898 29.700 -0.006 0.000 0.743 240 E HN -0.039 nan 8.360 nan 0.000 0.453 244 V N 2.717 122.631 119.914 0.001 0.000 2.343 244 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 244 V C 2.486 178.574 176.094 -0.009 0.000 1.051 244 V CA 1.282 63.582 62.300 -0.001 0.000 1.036 244 V CB -0.377 31.447 31.823 0.002 0.000 0.654 244 V HN 0.256 nan 8.190 nan 0.000 0.451 245 I N -0.224 120.345 120.570 -0.001 0.000 2.248 245 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 245 I C 2.249 178.337 176.117 -0.048 0.000 1.107 245 I CA 1.557 62.853 61.300 -0.006 0.000 1.373 245 I CB -1.540 36.479 38.000 0.032 0.000 1.055 245 I HN 0.378 nan 8.210 nan 0.000 0.418 246 C N 0.252 119.521 119.300 -0.052 0.000 2.573 246 C HA 0.042 4.502 4.460 -0.000 0.000 0.273 246 C C 2.262 177.162 174.990 -0.150 0.000 1.346 246 C CA -0.029 58.926 59.018 -0.105 0.000 1.702 246 C CB -1.393 26.316 27.740 -0.053 0.000 1.751 246 C HN 0.504 nan 8.230 nan 0.000 0.583 247 Q N 0.295 120.040 119.800 -0.092 0.000 2.319 247 Q HA 0.026 4.366 4.340 -0.000 0.000 0.202 247 Q C -0.112 175.853 176.000 -0.059 0.000 0.896 247 Q CA 0.344 56.123 55.803 -0.041 0.000 0.942 247 Q CB 0.214 28.956 28.738 0.007 0.000 1.083 247 Q HN 0.569 nan 8.270 nan 0.000 0.510 248 D N -0.383 119.927 120.400 -0.148 0.000 2.454 248 D HA 0.035 4.675 4.640 -0.000 0.000 0.225 248 D C 0.194 176.381 176.300 -0.188 0.000 1.081 248 D CA -0.251 53.691 54.000 -0.096 0.000 0.864 248 D CB 0.462 41.237 40.800 -0.042 0.000 1.040 248 D HN 0.086 nan 8.370 nan 0.000 0.517 249 H N 2.729 121.811 119.070 0.020 0.000 2.529 249 H HA 0.160 4.716 4.556 -0.000 0.000 0.277 249 H C 0.855 176.194 175.328 0.019 0.000 1.004 249 H CA 0.122 56.184 56.048 0.023 0.000 1.167 249 H CB 0.941 30.711 29.762 0.014 0.000 1.445 249 H HN 0.402 nan 8.280 nan 0.000 0.554 250 K N 0.072 120.523 120.400 0.086 0.000 2.190 250 K HA 0.142 4.462 4.320 -0.000 0.000 0.202 250 K C 1.643 178.260 176.600 0.027 0.000 1.045 250 K CA 0.384 56.693 56.287 0.036 0.000 0.976 250 K CB 0.791 33.290 32.500 -0.002 0.000 0.849 250 K HN 0.094 nan 8.250 nan 0.000 0.468 251 L N 0.132 121.388 121.223 0.056 0.000 2.453 251 L HA 0.068 4.408 4.340 -0.000 0.000 0.190 251 L C 1.763 178.751 176.870 0.196 0.000 1.093 251 L CA 0.106 55.039 54.840 0.154 0.000 0.834 251 L CB -0.522 41.645 42.059 0.181 0.000 1.090 251 L HN 0.011 nan 8.230 nan 0.000 0.489 252 N N 1.235 119.989 118.700 0.090 0.000 2.013 252 N HA -0.109 4.631 4.740 -0.000 0.000 0.195 252 N C 1.008 176.546 175.510 0.045 0.000 1.051 252 N CA 1.390 54.463 53.050 0.039 0.000 0.851 252 N CB -0.274 38.194 38.487 -0.031 0.000 1.044 252 N HN 0.175 nan 8.380 nan 0.000 0.422 253 L N 1.185 122.403 121.223 -0.008 0.000 2.783 253 L HA 0.289 4.629 4.340 -0.000 0.000 0.235 253 L C 0.181 177.111 176.870 0.101 0.000 1.260 253 L CA -0.353 54.502 54.840 0.024 0.000 1.184 253 L CB -0.240 41.755 42.059 -0.106 0.000 1.472 253 L HN 0.146 nan 8.230 nan 0.000 0.426 254 S N -0.765 115.006 115.700 0.118 0.000 2.794 254 S HA 0.428 4.898 4.470 -0.000 0.000 0.299 254 S C 0.717 175.375 174.600 0.096 0.000 1.179 254 S CA -0.941 57.327 58.200 0.113 0.000 0.838 254 S CB 1.536 64.803 63.200 0.113 0.000 1.206 254 S HN 0.493 nan 8.310 nan 0.000 0.523 255 R N -0.676 119.865 120.500 0.067 0.000 2.275 255 R HA 0.160 4.500 4.340 -0.000 0.000 0.199 255 R C 0.176 176.499 176.300 0.039 0.000 0.989 255 R CA -0.030 56.083 56.100 0.022 0.000 1.016 255 R CB -0.676 29.616 30.300 -0.014 0.000 0.918 255 R HN 0.551 nan 8.270 nan 0.000 0.473 256 Y N 1.867 122.138 120.300 -0.048 0.000 2.578 256 Y HA 0.003 4.553 4.550 -0.000 0.000 0.339 256 Y C -0.237 175.656 175.900 -0.011 0.000 1.231 256 Y CA 0.400 58.421 58.100 -0.131 0.000 1.461 256 Y CB 0.129 38.442 38.460 -0.245 0.000 1.323 256 Y HN 0.159 nan 8.280 nan 0.000 0.590 260 P HA 0.364 nan 4.420 nan 0.000 0.266 260 P C 0.144 177.618 177.300 0.290 0.000 1.195 260 P CA -0.010 63.188 63.100 0.164 0.000 0.768 260 P CB 0.965 32.791 31.700 0.210 0.000 0.838 261 G N 0.575 109.539 108.800 0.273 0.000 2.609 261 G HA2 0.173 4.133 3.960 -0.000 0.000 0.082 261 G HA3 0.173 4.133 3.960 -0.000 0.000 0.082 261 G C -1.607 173.478 174.900 0.309 0.000 1.075 261 G CA -0.509 44.782 45.100 0.319 0.000 1.172 261 G HN 0.401 nan 8.290 nan 0.000 0.532 262 F N 2.299 122.310 119.950 0.101 0.000 2.408 262 F HA 0.812 5.339 4.527 -0.000 0.000 0.325 262 F C 1.021 176.861 175.800 0.067 0.000 1.082 262 F CA -0.677 57.365 58.000 0.070 0.000 1.032 262 F CB 1.457 40.506 39.000 0.081 0.000 1.259 262 F HN 0.797 nan 8.300 nan 0.000 0.503 263 A N 3.104 125.579 122.820 -0.574 0.000 2.536 263 A HA 0.277 4.597 4.320 -0.000 0.000 0.234 263 A C -0.538 176.893 177.584 -0.255 0.000 1.076 263 A CA -0.086 51.638 52.037 -0.521 0.000 0.769 263 A CB -0.720 17.816 19.000 -0.774 0.000 1.020 263 A HN 0.624 nan 8.150 nan 0.000 0.508 264 F N -0.119 119.804 119.950 -0.046 0.000 2.370 264 F HA 0.787 5.314 4.527 -0.000 0.000 0.324 264 F C 0.613 176.452 175.800 0.064 0.000 1.116 264 F CA -0.608 57.431 58.000 0.065 0.000 1.123 264 F CB 0.459 39.514 39.000 0.091 0.000 1.238 264 F HN 0.766 nan 8.300 nan 0.000 0.536 265 G N -1.101 107.986 108.800 0.478 0.000 2.846 265 G HA2 0.679 4.639 3.960 -0.000 0.000 0.299 265 G HA3 0.679 4.639 3.960 -0.000 0.000 0.299 265 G C -0.564 174.460 174.900 0.206 0.000 1.242 265 G CA -0.413 44.872 45.100 0.308 0.000 0.800 265 G HN 1.797 nan 8.290 nan 0.000 0.538 266 G N -1.574 107.113 108.800 -0.188 0.000 2.603 266 G HA2 0.342 4.302 3.960 -0.000 0.000 0.686 266 G HA3 0.342 4.302 3.960 -0.000 0.000 0.686 266 G C 0.564 175.215 174.900 -0.416 0.000 1.286 266 G CA 0.580 45.127 45.100 -0.923 0.000 0.871 266 G HN 2.017 nan 8.290 nan 0.000 0.568 267 S N -1.542 113.900 115.700 -0.429 0.000 2.622 267 S HA 0.429 4.898 4.470 -0.000 0.000 0.236 267 S C 1.177 175.699 174.600 -0.131 0.000 0.956 267 S CA 1.019 59.091 58.200 -0.213 0.000 0.971 267 S CB -0.214 62.870 63.200 -0.193 0.000 0.782 267 S HN 1.139 nan 8.310 nan 0.000 0.468 268 C N -0.781 118.452 119.300 -0.112 0.000 2.845 268 C HA 0.378 4.838 4.460 -0.000 0.000 0.393 268 C C 2.033 176.996 174.990 -0.045 0.000 1.712 268 C CA -0.203 58.781 59.018 -0.058 0.000 2.337 268 C CB -1.136 26.583 27.740 -0.036 0.000 2.312 268 C HN 0.497 nan 8.230 nan 0.000 0.623 269 L N 2.482 123.671 121.223 -0.055 0.000 1.963 269 L HA -0.117 4.223 4.340 -0.000 0.000 0.220 269 L C -0.642 176.200 176.870 -0.046 0.000 1.076 269 L CA 2.780 57.525 54.840 -0.158 0.000 0.772 269 L CB -1.933 39.911 42.059 -0.359 0.000 0.892 269 L HN 0.242 nan 8.230 nan 0.000 0.435 270 P HA -0.199 nan 4.420 nan 0.000 0.216 270 P C 1.524 178.888 177.300 0.106 0.000 1.153 270 P CA 1.446 64.708 63.100 0.271 0.000 0.848 270 P CB -0.096 31.744 31.700 0.233 0.000 0.787 271 K N -0.028 120.398 120.400 0.043 0.000 2.097 271 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 271 K C 1.246 177.850 176.600 0.007 0.000 1.049 271 K CA 1.780 58.074 56.287 0.011 0.000 0.933 271 K CB -0.463 32.027 32.500 -0.017 0.000 0.717 271 K HN -0.048 nan 8.250 nan 0.000 0.442 272 D N 0.365 120.763 120.400 -0.004 0.000 2.194 272 D HA -0.081 4.559 4.640 -0.000 0.000 0.204 272 D C 1.973 178.272 176.300 -0.001 0.000 0.964 272 D CA 0.597 54.590 54.000 -0.011 0.000 0.846 272 D CB -0.003 40.779 40.800 -0.030 0.000 0.962 272 D HN 0.023 nan 8.370 nan 0.000 0.490 273 V N 1.107 121.030 119.914 0.014 0.000 2.343 273 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 273 V C 2.438 178.562 176.094 0.050 0.000 1.051 273 V CA 1.593 63.918 62.300 0.042 0.000 1.036 273 V CB -0.312 31.581 31.823 0.116 0.000 0.654 273 V HN 0.152 nan 8.190 nan 0.000 0.451 274 R N -0.231 120.306 120.500 0.061 0.000 2.092 274 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 274 R C 2.425 178.770 176.300 0.076 0.000 1.119 274 R CA 1.332 57.473 56.100 0.068 0.000 0.970 274 R CB -0.499 29.833 30.300 0.053 0.000 0.864 274 R HN 0.543 nan 8.270 nan 0.000 0.440 275 A N 1.258 124.106 122.820 0.046 0.000 1.855 275 A HA -0.149 4.170 4.320 -0.000 0.000 0.215 275 A C 2.070 179.701 177.584 0.078 0.000 1.191 275 A CA 0.953 53.026 52.037 0.060 0.000 0.613 275 A CB -0.529 18.481 19.000 0.018 0.000 0.829 275 A HN 0.185 nan 8.150 nan 0.000 0.442 276 L N 0.553 121.783 121.223 0.012 0.000 2.012 276 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 276 L C 2.867 179.669 176.870 -0.114 0.000 1.073 276 L CA 2.954 57.767 54.840 -0.044 0.000 0.748 276 L CB -0.949 41.067 42.059 -0.071 0.000 0.891 276 L HN 0.613 nan 8.230 nan 0.000 0.431 277 T N -3.507 110.971 114.554 -0.127 0.000 2.788 277 T HA -0.301 4.049 4.350 -0.000 0.000 0.268 277 T C 1.875 176.513 174.700 -0.103 0.000 1.044 277 T CA 1.578 63.516 62.100 -0.271 0.000 1.139 277 T CB -1.091 67.726 68.868 -0.085 0.000 0.867 277 T HN 0.449 nan 8.240 nan 0.000 0.454 278 Y N 2.525 122.788 120.300 -0.062 0.000 2.114 278 Y HA -0.080 4.470 4.550 -0.000 0.000 0.284 278 Y C 2.835 178.720 175.900 -0.026 0.000 1.143 278 Y CA 1.693 59.783 58.100 -0.017 0.000 1.135 278 Y CB -0.384 38.071 38.460 -0.009 0.000 0.980 278 Y HN 0.047 nan 8.280 nan 0.000 0.499 279 R N 1.009 121.497 120.500 -0.020 0.000 2.080 279 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 279 R C 2.437 178.636 176.300 -0.168 0.000 1.137 279 R CA 1.911 57.957 56.100 -0.090 0.000 0.943 279 R CB -1.351 28.948 30.300 -0.001 0.000 0.846 279 R HN 0.456 nan 8.270 nan 0.000 0.431 280 A N -0.413 122.304 122.820 -0.170 0.000 1.940 280 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 280 A C 2.312 179.866 177.584 -0.050 0.000 1.190 280 A CA 2.456 54.397 52.037 -0.160 0.000 0.647 280 A CB -1.033 17.715 19.000 -0.421 0.000 0.821 280 A HN 0.485 nan 8.150 nan 0.000 0.457 281 S N -0.980 114.682 115.700 -0.062 0.000 2.355 281 S HA -0.187 4.283 4.470 -0.000 0.000 0.222 281 S C 2.067 176.569 174.600 -0.163 0.000 1.031 281 S CA 1.323 59.492 58.200 -0.053 0.000 0.993 281 S CB -0.337 62.812 63.200 -0.084 0.000 0.859 281 S HN 0.690 nan 8.310 nan 0.000 0.453 282 Q N -0.214 119.401 119.800 -0.307 0.000 2.248 282 Q HA -0.074 4.266 4.340 -0.000 0.000 0.208 282 Q C 0.830 176.757 176.000 -0.121 0.000 0.984 282 Q CA 0.870 56.526 55.803 -0.244 0.000 0.875 282 Q CB -0.070 28.505 28.738 -0.273 0.000 0.910 282 Q HN 0.281 nan 8.270 nan 0.000 0.433 283 L N 0.553 121.719 121.223 -0.096 0.000 2.628 283 L HA 0.042 4.382 4.340 -0.000 0.000 0.229 283 L C -0.450 176.397 176.870 -0.038 0.000 1.137 283 L CA 0.745 55.551 54.840 -0.057 0.000 0.909 283 L CB 0.159 42.188 42.059 -0.051 0.000 1.137 283 L HN 0.150 nan 8.230 nan 0.000 0.470 284 D N -0.662 119.716 120.400 -0.037 0.000 2.800 284 D HA -0.151 4.489 4.640 -0.000 0.000 0.232 284 D C -0.094 176.203 176.300 -0.006 0.000 1.137 284 D CA 0.365 54.351 54.000 -0.023 0.000 0.718 284 D CB -1.511 39.274 40.800 -0.025 0.000 1.084 284 D HN 0.072 nan 8.370 nan 0.000 0.432 285 V N -0.002 119.926 119.914 0.024 0.000 2.313 285 V HA 0.495 4.615 4.120 -0.000 0.000 0.278 285 V C 0.924 177.106 176.094 0.146 0.000 1.017 285 V CA -0.176 62.157 62.300 0.056 0.000 0.823 285 V CB 1.347 33.194 31.823 0.041 0.000 1.010 285 V HN 0.324 nan 8.190 nan 0.000 0.443 286 E N 3.771 123.985 120.200 0.023 0.000 2.392 286 E HA 0.347 4.697 4.350 -0.000 0.000 0.264 286 E C 0.265 176.842 176.600 -0.039 0.000 1.024 286 E CA -0.243 56.092 56.400 -0.108 0.000 0.903 286 E CB 0.271 29.910 29.700 -0.103 0.000 0.963 286 E HN 1.000 nan 8.360 nan 0.000 0.432 287 H N 0.639 119.689 119.070 -0.033 0.000 2.643 287 H HA 0.347 4.903 4.556 -0.000 0.000 0.229 287 H C -3.030 172.289 175.328 -0.014 0.000 1.410 287 H CA -1.978 54.049 56.048 -0.035 0.000 1.458 287 H CB -0.095 29.640 29.762 -0.046 0.000 1.792 287 H HN 0.352 nan 8.280 nan 0.000 0.563 291 G N 0.470 109.444 108.800 0.290 0.000 2.708 291 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.210 291 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.210 291 G C 1.297 176.279 174.900 0.137 0.000 1.141 291 G CA 1.215 46.477 45.100 0.270 0.000 0.788 291 G HN 0.462 nan 8.290 nan 0.000 0.531 292 S N -0.710 115.060 115.700 0.116 0.000 2.526 292 S HA 0.334 4.804 4.470 -0.000 0.000 0.220 292 S C 1.131 175.787 174.600 0.094 0.000 1.017 292 S CA -0.577 57.674 58.200 0.085 0.000 0.930 292 S CB 0.063 63.304 63.200 0.069 0.000 0.856 292 S HN 0.163 nan 8.310 nan 0.000 0.497 296 S N 0.532 116.229 115.700 -0.005 0.000 2.370 296 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 296 S C 1.586 176.146 174.600 -0.067 0.000 1.033 296 S CA 2.059 60.253 58.200 -0.010 0.000 1.011 296 S CB -0.488 62.731 63.200 0.032 0.000 0.852 296 S HN 0.499 nan 8.310 nan 0.000 0.457 297 N N 0.721 119.347 118.700 -0.123 0.000 2.084 297 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 297 N C 1.910 177.252 175.510 -0.280 0.000 1.030 297 N CA 2.013 54.882 53.050 -0.301 0.000 0.849 297 N CB -0.543 37.594 38.487 -0.583 0.000 1.012 297 N HN 0.427 nan 8.380 nan 0.000 0.423 298 S N -0.410 115.171 115.700 -0.198 0.000 2.423 298 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 298 S C 1.551 176.084 174.600 -0.111 0.000 1.014 298 S CA 0.905 59.011 58.200 -0.157 0.000 0.965 298 S CB -0.489 62.648 63.200 -0.105 0.000 0.785 298 S HN 0.361 nan 8.310 nan 0.000 0.495 299 N N 1.004 119.654 118.700 -0.083 0.000 2.512 299 N HA 0.037 4.777 4.740 -0.000 0.000 0.183 299 N C 1.641 177.131 175.510 -0.033 0.000 1.073 299 N CA 0.665 53.687 53.050 -0.045 0.000 0.911 299 N CB -0.372 38.100 38.487 -0.024 0.000 0.964 299 N HN 0.541 nan 8.380 nan 0.000 0.447 300 Q N 0.048 119.802 119.800 -0.076 0.000 2.123 300 Q HA 0.104 4.444 4.340 -0.000 0.000 0.196 300 Q C 1.834 177.850 176.000 0.027 0.000 0.958 300 Q CA 0.618 56.397 55.803 -0.039 0.000 0.841 300 Q CB -0.035 28.634 28.738 -0.113 0.000 0.915 300 Q HN 0.042 nan 8.270 nan 0.000 0.455 301 V N 0.799 120.645 119.914 -0.113 0.000 2.255 301 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 301 V C 2.307 178.511 176.094 0.184 0.000 1.051 301 V CA 2.218 64.543 62.300 0.042 0.000 1.018 301 V CB -0.774 31.003 31.823 -0.076 0.000 0.641 301 V HN 0.445 nan 8.190 nan 0.000 0.445 302 Q N 0.683 120.525 119.800 0.070 0.000 2.181 302 Q HA -0.256 4.084 4.340 -0.000 0.000 0.205 302 Q C 2.032 178.119 176.000 0.145 0.000 0.980 302 Q CA 2.238 58.084 55.803 0.072 0.000 0.862 302 Q CB -0.376 28.354 28.738 -0.013 0.000 0.905 302 Q HN 0.624 nan 8.270 nan 0.000 0.429 303 K N -0.348 120.122 120.400 0.118 0.000 2.057 303 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 303 K C 1.813 178.476 176.600 0.106 0.000 1.049 303 K CA 1.499 57.843 56.287 0.095 0.000 0.931 303 K CB -0.619 31.924 32.500 0.071 0.000 0.714 303 K HN 0.245 nan 8.250 nan 0.000 0.440 304 A N -0.014 122.915 122.820 0.181 0.000 1.930 304 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 304 A C 2.118 179.735 177.584 0.054 0.000 1.175 304 A CA 1.315 53.407 52.037 0.092 0.000 0.627 304 A CB -0.866 18.202 19.000 0.113 0.000 0.815 304 A HN 0.491 nan 8.150 nan 0.000 0.443 305 F N 1.455 121.401 119.950 -0.007 0.000 2.069 305 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 305 F C 1.836 177.582 175.800 -0.091 0.000 1.113 305 F CA 2.326 60.291 58.000 -0.058 0.000 1.214 305 F CB -0.170 38.812 39.000 -0.030 0.000 0.978 305 F HN 0.255 nan 8.300 nan 0.000 0.474 306 D N 0.563 121.064 120.400 0.167 0.000 2.182 306 D HA -0.190 4.450 4.640 -0.000 0.000 0.201 306 D C 2.422 178.646 176.300 -0.128 0.000 0.986 306 D CA 1.432 55.457 54.000 0.042 0.000 0.847 306 D CB -0.567 40.278 40.800 0.075 0.000 0.942 306 D HN 0.351 nan 8.370 nan 0.000 0.467 307 L N 0.244 121.389 121.223 -0.129 0.000 1.994 307 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 307 L C 2.560 179.263 176.870 -0.278 0.000 1.071 307 L CA 0.867 55.599 54.840 -0.181 0.000 0.745 307 L CB -0.352 41.631 42.059 -0.126 0.000 0.892 307 L HN -0.011 nan 8.230 nan 0.000 0.431 308 I N -0.238 120.171 120.570 -0.268 0.000 2.179 308 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 308 I C 2.076 177.968 176.117 -0.375 0.000 1.088 308 I CA 1.801 62.931 61.300 -0.283 0.000 1.357 308 I CB -0.496 37.290 38.000 -0.357 0.000 1.051 308 I HN 0.378 nan 8.210 nan 0.000 0.409 309 T N -2.620 111.610 114.554 -0.540 0.000 3.324 309 T HA 0.095 4.445 4.350 -0.000 0.000 0.250 309 T C 1.134 175.702 174.700 -0.221 0.000 1.059 309 T CA 0.364 62.204 62.100 -0.432 0.000 0.951 309 T CB -0.432 68.043 68.868 -0.655 0.000 1.030 309 T HN 0.375 nan 8.240 nan 0.000 0.576 310 S N -0.210 115.282 115.700 -0.347 0.000 2.554 310 S HA 0.140 4.610 4.470 -0.000 0.000 0.226 310 S C 0.779 175.176 174.600 -0.337 0.000 0.980 310 S CA -0.629 57.374 58.200 -0.328 0.000 0.939 310 S CB -0.377 62.589 63.200 -0.390 0.000 0.832 310 S HN 0.589 nan 8.310 nan 0.000 0.486 311 H N 1.699 120.750 119.070 -0.031 0.000 2.505 311 H HA 0.281 4.837 4.556 -0.000 0.000 0.289 311 H C -0.190 175.138 175.328 -0.000 0.000 1.052 311 H CA 0.039 56.074 56.048 -0.021 0.000 1.156 311 H CB -0.470 29.269 29.762 -0.038 0.000 1.507 311 H HN 0.536 nan 8.280 nan 0.000 0.548 312 D N 1.284 121.736 120.400 0.086 0.000 2.890 312 D HA -0.194 4.446 4.640 -0.000 0.000 0.226 312 D C -0.729 175.611 176.300 0.066 0.000 1.207 312 D CA 1.331 55.368 54.000 0.062 0.000 0.764 312 D CB -0.632 40.193 40.800 0.042 0.000 0.948 312 D HN 0.450 nan 8.370 nan 0.000 0.404 313 T N 0.784 115.392 114.554 0.091 0.000 3.559 313 T HA 0.273 4.623 4.350 -0.000 0.000 0.391 313 T C 0.187 174.971 174.700 0.140 0.000 1.522 313 T CA -0.796 61.350 62.100 0.076 0.000 1.159 313 T CB 0.889 69.798 68.868 0.069 0.000 1.384 313 T HN 0.068 nan 8.240 nan 0.000 0.475 314 R N 2.302 122.830 120.500 0.045 0.000 2.297 314 R HA 0.199 4.539 4.340 -0.000 0.000 0.197 314 R C 0.233 176.652 176.300 0.199 0.000 0.943 314 R CA 0.209 56.330 56.100 0.034 0.000 1.038 314 R CB -0.048 30.110 30.300 -0.237 0.000 0.957 314 R HN 0.503 nan 8.270 nan 0.000 0.484 315 K N 1.308 121.775 120.400 0.111 0.000 2.250 315 K HA 0.250 4.570 4.320 -0.000 0.000 0.285 315 K C -0.778 175.860 176.600 0.062 0.000 1.097 315 K CA -0.034 56.297 56.287 0.074 0.000 0.913 315 K CB 1.357 33.874 32.500 0.029 0.000 1.179 315 K HN -0.242 nan 8.250 nan 0.000 0.462 316 V N 1.952 121.901 119.914 0.060 0.000 2.588 316 V HA 0.514 4.634 4.120 -0.000 0.000 0.304 316 V C 0.172 176.255 176.094 -0.018 0.000 1.042 316 V CA -0.976 61.324 62.300 -0.000 0.000 0.877 316 V CB 2.069 33.863 31.823 -0.048 0.000 0.996 316 V HN 0.836 nan 8.190 nan 0.000 0.425 317 G N 4.438 113.209 108.800 -0.049 0.000 2.437 317 G HA2 0.554 4.514 3.960 -0.000 0.000 0.315 317 G HA3 0.554 4.514 3.960 -0.000 0.000 0.315 317 G C -0.857 173.992 174.900 -0.085 0.000 1.210 317 G CA -0.399 44.668 45.100 -0.056 0.000 0.943 317 G HN 0.572 nan 8.290 nan 0.000 0.471 318 L N 5.033 126.223 121.223 -0.055 0.000 2.272 318 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 318 L C -0.472 176.366 176.870 -0.053 0.000 1.045 318 L CA -0.513 54.290 54.840 -0.062 0.000 0.842 318 L CB 0.516 42.563 42.059 -0.019 0.000 1.224 318 L HN 0.344 nan 8.230 nan 0.000 0.430 319 L N 5.605 126.718 121.223 -0.182 0.000 2.278 319 L HA 0.608 4.948 4.340 -0.000 0.000 0.287 319 L C 0.703 177.557 176.870 -0.026 0.000 1.072 319 L CA -0.344 54.319 54.840 -0.296 0.000 0.819 319 L CB 0.662 42.009 42.059 -1.188 0.000 1.176 319 L HN 0.820 nan 8.230 nan 0.000 0.435 320 G N 2.577 111.539 108.800 0.271 0.000 3.225 320 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.686 320 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.686 320 G C -0.660 174.345 174.900 0.174 0.000 1.105 320 G CA -0.432 44.861 45.100 0.321 0.000 0.831 320 G HN 0.496 nan 8.290 nan 0.000 0.578 321 L N 2.091 123.402 121.223 0.147 0.000 2.678 321 L HA 0.498 4.838 4.340 -0.000 0.000 0.211 321 L C 1.926 178.892 176.870 0.160 0.000 1.043 321 L CA 1.863 56.780 54.840 0.127 0.000 0.881 321 L CB -0.167 41.943 42.059 0.084 0.000 1.361 321 L HN 1.424 nan 8.230 nan 0.000 0.484 322 S N -0.101 115.692 115.700 0.155 0.000 2.576 322 S HA 0.003 4.473 4.470 -0.000 0.000 0.272 322 S C 1.390 176.136 174.600 0.243 0.000 1.352 322 S CA 0.199 58.521 58.200 0.203 0.000 1.021 322 S CB -0.095 63.203 63.200 0.165 0.000 0.887 322 S HN 0.361 nan 8.310 nan 0.000 0.542 323 F N 1.056 121.079 119.950 0.121 0.000 2.192 323 F HA 0.082 4.609 4.527 -0.000 0.000 0.301 323 F C 0.576 176.468 175.800 0.152 0.000 1.079 323 F CA 0.804 58.889 58.000 0.142 0.000 1.303 323 F CB -0.629 38.449 39.000 0.130 0.000 1.024 323 F HN 0.759 nan 8.300 nan 0.000 0.494 324 K N -0.140 119.957 120.400 -0.505 0.000 2.495 324 K HA 0.769 5.089 4.320 -0.000 0.000 0.268 324 K C -0.872 175.626 176.600 -0.169 0.000 1.008 324 K CA -0.761 55.301 56.287 -0.375 0.000 0.882 324 K CB 1.329 33.477 32.500 -0.587 0.000 1.443 324 K HN 0.016 nan 8.250 nan 0.000 0.447 325 A N -0.053 122.710 122.820 -0.094 0.000 2.406 325 A HA 0.477 4.797 4.320 -0.000 0.000 0.243 325 A C 1.209 178.744 177.584 -0.082 0.000 1.082 325 A CA 0.797 52.800 52.037 -0.056 0.000 0.786 325 A CB -0.964 18.010 19.000 -0.044 0.000 1.029 325 A HN 1.418 nan 8.150 nan 0.000 0.495 326 G N -0.897 107.864 108.800 -0.065 0.000 2.159 326 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.256 326 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.256 326 G C 0.430 175.302 174.900 -0.045 0.000 0.977 326 G CA 1.293 46.355 45.100 -0.063 0.000 0.652 326 G HN 2.089 nan 8.290 nan 0.000 0.531 327 T N -1.083 113.455 114.554 -0.027 0.000 2.792 327 T HA 0.532 4.882 4.350 -0.000 0.000 0.303 327 T C -0.247 174.489 174.700 0.061 0.000 1.310 327 T CA 0.515 62.631 62.100 0.025 0.000 1.007 327 T CB 1.556 70.467 68.868 0.072 0.000 1.335 327 T HN 0.294 nan 8.240 nan 0.000 0.504 328 D N 0.571 121.029 120.400 0.097 0.000 2.440 328 D HA 0.113 4.753 4.640 -0.000 0.000 0.216 328 D C -0.070 176.320 176.300 0.150 0.000 1.150 328 D CA -0.331 53.739 54.000 0.116 0.000 0.832 328 D CB 0.123 40.993 40.800 0.118 0.000 0.992 328 D HN 0.411 nan 8.370 nan 0.000 0.502 329 D N 1.287 121.805 120.400 0.197 0.000 2.412 329 D HA 0.011 4.651 4.640 -0.000 0.000 0.257 329 D C 0.920 177.354 176.300 0.222 0.000 1.217 329 D CA -0.008 54.111 54.000 0.198 0.000 0.897 329 D CB 0.997 41.975 40.800 0.297 0.000 1.132 329 D HN 0.153 nan 8.370 nan 0.000 0.493 330 L N 3.392 124.678 121.223 0.106 0.000 2.616 330 L HA 0.184 4.524 4.340 -0.000 0.000 0.229 330 L C 1.151 178.061 176.870 0.067 0.000 1.110 330 L CA -0.196 54.731 54.840 0.145 0.000 0.884 330 L CB 0.118 42.319 42.059 0.237 0.000 1.115 330 L HN 0.145 nan 8.230 nan 0.000 0.481 331 R N 1.577 122.028 120.500 -0.082 0.000 2.473 331 R HA -0.061 4.279 4.340 -0.000 0.000 0.315 331 R C 0.161 176.414 176.300 -0.079 0.000 0.972 331 R CA 0.259 56.279 56.100 -0.132 0.000 1.047 331 R CB -0.159 30.017 30.300 -0.206 0.000 0.932 331 R HN 0.128 nan 8.270 nan 0.000 0.411 332 E N 0.468 120.666 120.200 -0.003 0.000 2.440 332 E HA -0.239 4.111 4.350 -0.000 0.000 0.246 332 E C -0.657 175.983 176.600 0.067 0.000 1.165 332 E CA 0.736 57.150 56.400 0.024 0.000 0.726 332 E CB -0.622 29.075 29.700 -0.005 0.000 1.271 332 E HN 0.522 nan 8.360 nan 0.000 0.397 333 S N -0.051 115.723 115.700 0.123 0.000 2.510 333 S HA 0.209 4.679 4.470 -0.000 0.000 0.279 333 S C -1.382 173.325 174.600 0.179 0.000 1.284 333 S CA -1.315 57.010 58.200 0.208 0.000 1.059 333 S CB 0.968 64.316 63.200 0.247 0.000 0.901 333 S HN -0.045 nan 8.310 nan 0.000 0.491 334 P HA -0.068 nan 4.420 nan 0.000 0.220 334 P C 1.222 178.724 177.300 0.337 0.000 1.148 334 P CA 0.482 63.674 63.100 0.153 0.000 0.803 334 P CB 0.123 31.818 31.700 -0.008 0.000 0.782 335 L N -1.196 120.233 121.223 0.343 0.000 2.072 335 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 335 L C 2.418 179.400 176.870 0.187 0.000 1.079 335 L CA 1.461 56.466 54.840 0.275 0.000 0.752 335 L CB -1.779 40.410 42.059 0.217 0.000 0.906 335 L HN -0.104 nan 8.230 nan 0.000 0.436 336 V N -0.206 119.809 119.914 0.168 0.000 2.261 336 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 336 V C 2.587 178.753 176.094 0.120 0.000 1.047 336 V CA 1.842 64.215 62.300 0.121 0.000 1.015 336 V CB -0.492 31.405 31.823 0.123 0.000 0.642 336 V HN 0.486 nan 8.190 nan 0.000 0.446 337 E N -0.306 119.973 120.200 0.132 0.000 2.070 337 E HA -0.299 4.051 4.350 -0.000 0.000 0.197 337 E C 2.178 178.861 176.600 0.138 0.000 1.004 337 E CA 1.751 58.220 56.400 0.115 0.000 0.805 337 E CB -0.196 29.553 29.700 0.082 0.000 0.744 337 E HN 0.376 nan 8.360 nan 0.000 0.451 338 L N 1.002 122.338 121.223 0.189 0.000 1.990 338 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 338 L C 2.328 179.293 176.870 0.159 0.000 1.072 338 L CA 2.458 57.423 54.840 0.209 0.000 0.755 338 L CB -1.237 40.950 42.059 0.212 0.000 0.889 338 L HN 0.221 nan 8.230 nan 0.000 0.432 339 A N -1.064 121.827 122.820 0.117 0.000 1.892 339 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 339 A C 1.459 179.111 177.584 0.113 0.000 1.188 339 A CA 1.316 53.406 52.037 0.088 0.000 0.631 339 A CB -0.745 18.289 19.000 0.056 0.000 0.822 339 A HN 0.618 nan 8.150 nan 0.000 0.447 343 I N 1.033 121.728 120.570 0.208 0.000 2.163 343 I HA -0.146 4.024 4.170 -0.000 0.000 0.240 343 I C 2.414 178.639 176.117 0.180 0.000 1.081 343 I CA 2.020 63.433 61.300 0.188 0.000 1.353 343 I CB -0.479 37.627 38.000 0.176 0.000 1.054 343 I HN 0.373 nan 8.210 nan 0.000 0.407 344 G N 0.667 109.565 108.800 0.164 0.000 2.479 344 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 344 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 344 G C 1.587 176.577 174.900 0.151 0.000 1.115 344 G CA 0.602 45.776 45.100 0.124 0.000 0.757 344 G HN 0.176 nan 8.290 nan 0.000 0.560 345 K N 0.121 120.672 120.400 0.253 0.000 2.374 345 K HA 0.179 4.499 4.320 -0.000 0.000 0.196 345 K C 1.361 178.090 176.600 0.215 0.000 1.023 345 K CA 0.394 56.864 56.287 0.304 0.000 1.103 345 K CB 0.288 33.125 32.500 0.561 0.000 0.848 345 K HN 0.323 nan 8.250 nan 0.000 0.528 346 G N 1.785 110.691 108.800 0.177 0.000 2.256 346 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.272 346 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.272 346 G C -0.496 174.388 174.900 -0.026 0.000 1.076 346 G CA -0.088 45.045 45.100 0.056 0.000 0.882 346 G HN 0.207 nan 8.290 nan 0.000 0.497 347 Y N -0.350 119.974 120.300 0.039 0.000 2.307 347 Y HA 0.453 5.003 4.550 -0.000 0.000 0.324 347 Y C 1.051 176.960 175.900 0.015 0.000 1.238 347 Y CA -0.620 57.490 58.100 0.017 0.000 1.280 347 Y CB 0.991 39.452 38.460 0.001 0.000 1.248 347 Y HN 0.258 nan 8.280 nan 0.000 0.508 348 E N 3.141 123.417 120.200 0.127 0.000 1.932 348 E HA 0.197 4.547 4.350 -0.000 0.000 0.275 348 E C -1.529 175.131 176.600 0.100 0.000 1.159 348 E CA -0.413 56.036 56.400 0.081 0.000 0.905 348 E CB 0.075 29.800 29.700 0.042 0.000 1.059 348 E HN 0.398 nan 8.360 nan 0.000 0.400 349 L N 4.804 126.083 121.223 0.093 0.000 2.295 349 L HA 0.443 4.783 4.340 -0.000 0.000 0.285 349 L C -0.846 176.052 176.870 0.047 0.000 1.035 349 L CA -0.245 54.638 54.840 0.070 0.000 0.806 349 L CB 1.141 43.245 42.059 0.076 0.000 1.214 349 L HN 0.386 nan 8.230 nan 0.000 0.426 350 R N 5.541 126.062 120.500 0.035 0.000 2.670 350 R HA 0.732 5.072 4.340 -0.000 0.000 0.289 350 R C -1.337 174.987 176.300 0.039 0.000 0.965 350 R CA -0.754 55.368 56.100 0.037 0.000 0.899 350 R CB 2.104 32.422 30.300 0.031 0.000 1.173 350 R HN 0.610 nan 8.270 nan 0.000 0.456 351 I N 2.464 123.069 120.570 0.059 0.000 2.533 351 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 351 I C -1.133 175.064 176.117 0.133 0.000 1.056 351 I CA -0.786 60.557 61.300 0.071 0.000 1.057 351 I CB 1.880 39.905 38.000 0.041 0.000 1.240 351 I HN 0.451 nan 8.210 nan 0.000 0.423 352 F N 6.031 125.988 119.950 0.011 0.000 2.469 352 F HA 0.622 5.149 4.527 -0.000 0.000 0.332 352 F C -0.796 175.083 175.800 0.132 0.000 1.103 352 F CA -0.133 57.903 58.000 0.060 0.000 0.979 352 F CB 1.275 40.306 39.000 0.052 0.000 1.137 352 F HN 0.407 nan 8.300 nan 0.000 0.463 353 D N 5.535 125.409 120.400 -0.876 0.000 2.251 353 D HA 0.087 4.727 4.640 -0.000 0.000 0.210 353 D C 0.263 176.181 176.300 -0.636 0.000 1.304 353 D CA -0.323 53.357 54.000 -0.533 0.000 0.912 353 D CB 0.939 41.664 40.800 -0.125 0.000 1.553 353 D HN 0.838 nan 8.370 nan 0.000 0.526 354 R N 2.405 122.502 120.500 -0.672 0.000 2.189 354 R HA -0.016 4.324 4.340 -0.000 0.000 0.223 354 R C 1.013 177.270 176.300 -0.071 0.000 1.092 354 R CA 0.719 56.646 56.100 -0.289 0.000 0.989 354 R CB -0.097 30.184 30.300 -0.032 0.000 0.876 354 R HN 0.163 nan 8.270 nan 0.000 0.457 355 N N 1.056 119.721 118.700 -0.058 0.000 2.135 355 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 355 N C 1.928 177.489 175.510 0.085 0.000 1.027 355 N CA 1.646 54.707 53.050 0.017 0.000 0.849 355 N CB -0.128 38.361 38.487 0.003 0.000 1.002 355 N HN 0.098 nan 8.380 nan 0.000 0.425 356 V N 1.583 121.523 119.914 0.044 0.000 2.427 356 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 356 V C 2.373 178.505 176.094 0.064 0.000 1.051 356 V CA 1.442 63.783 62.300 0.069 0.000 1.048 356 V CB -0.572 31.281 31.823 0.049 0.000 0.666 356 V HN 0.213 nan 8.190 nan 0.000 0.456 357 E N 0.047 120.259 120.200 0.020 0.000 2.058 357 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 357 E C 2.071 178.718 176.600 0.079 0.000 0.997 357 E CA 1.803 58.215 56.400 0.020 0.000 0.801 357 E CB -0.476 29.211 29.700 -0.022 0.000 0.746 357 E HN 0.682 nan 8.360 nan 0.000 0.450 358 Y N 0.308 120.620 120.300 0.021 0.000 2.145 358 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 358 Y C 2.076 178.037 175.900 0.102 0.000 1.145 358 Y CA 1.920 60.071 58.100 0.084 0.000 1.148 358 Y CB -0.827 37.678 38.460 0.075 0.000 0.981 358 Y HN 0.109 nan 8.280 nan 0.000 0.507 359 A N 1.596 124.615 122.820 0.332 0.000 1.948 359 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 359 A C 2.214 179.835 177.584 0.063 0.000 1.177 359 A CA 1.985 54.159 52.037 0.227 0.000 0.636 359 A CB -0.927 18.188 19.000 0.192 0.000 0.815 359 A HN 0.651 nan 8.150 nan 0.000 0.449 360 R N -0.499 120.014 120.500 0.023 0.000 2.346 360 R HA 0.145 4.485 4.340 -0.000 0.000 0.199 360 R C 0.487 176.722 176.300 -0.108 0.000 1.015 360 R CA 1.152 57.240 56.100 -0.021 0.000 1.058 360 R CB -0.219 30.076 30.300 -0.008 0.000 0.921 360 R HN 0.309 nan 8.270 nan 0.000 0.475 361 V N -0.631 119.158 119.914 -0.209 0.000 3.058 361 V HA 0.148 4.268 4.120 -0.000 0.000 0.233 361 V C -0.157 175.545 176.094 -0.655 0.000 1.255 361 V CA 0.424 62.459 62.300 -0.441 0.000 1.267 361 V CB 0.198 31.701 31.823 -0.534 0.000 1.049 361 V HN 0.342 nan 8.190 nan 0.000 0.486 362 H N -0.437 118.436 119.070 -0.330 0.000 2.529 362 H HA 0.746 5.302 4.556 -0.000 0.000 0.348 362 H C 0.325 175.651 175.328 -0.003 0.000 1.079 362 H CA 0.259 56.191 56.048 -0.193 0.000 1.198 362 H CB 1.602 31.180 29.762 -0.306 0.000 1.521 362 H HN 0.489 nan 8.280 nan 0.000 0.514 363 G N 0.207 109.086 108.800 0.131 0.000 2.325 363 G HA2 0.295 4.255 3.960 -0.000 0.000 0.285 363 G HA3 0.295 4.255 3.960 -0.000 0.000 0.285 363 G C -0.285 174.659 174.900 0.073 0.000 1.303 363 G CA -0.133 45.042 45.100 0.124 0.000 0.970 363 G HN 0.766 nan 8.290 nan 0.000 0.490 364 A N -1.839 121.023 122.820 0.069 0.000 2.358 364 A HA 0.607 4.927 4.320 -0.000 0.000 0.223 364 A C 1.670 179.286 177.584 0.053 0.000 1.218 364 A CA 1.692 53.760 52.037 0.051 0.000 0.942 364 A CB -0.395 18.631 19.000 0.043 0.000 1.005 364 A HN 2.219 nan 8.150 nan 0.000 0.514 365 N N 1.328 120.068 118.700 0.066 0.000 2.378 365 N HA 0.142 4.882 4.740 -0.000 0.000 0.243 365 N C 1.191 176.772 175.510 0.118 0.000 1.137 365 N CA 0.436 53.535 53.050 0.083 0.000 0.862 365 N CB -0.840 37.684 38.487 0.061 0.000 1.116 365 N HN 0.740 nan 8.380 nan 0.000 0.499 366 K N -1.575 118.873 120.400 0.081 0.000 2.167 366 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 366 K C 2.139 178.780 176.600 0.067 0.000 1.052 366 K CA 1.254 57.578 56.287 0.062 0.000 0.956 366 K CB -0.278 32.233 32.500 0.017 0.000 0.735 366 K HN 0.356 nan 8.250 nan 0.000 0.451 367 E N 2.036 122.281 120.200 0.076 0.000 2.038 367 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 367 E C 1.779 178.437 176.600 0.096 0.000 1.000 367 E CA 1.622 58.065 56.400 0.071 0.000 0.803 367 E CB -1.329 28.414 29.700 0.072 0.000 0.750 367 E HN 0.544 nan 8.360 nan 0.000 0.448 368 Y N 1.102 121.413 120.300 0.018 0.000 2.040 368 Y HA -0.244 4.306 4.550 -0.000 0.000 0.275 368 Y C 2.407 178.320 175.900 0.022 0.000 1.171 368 Y CA 2.465 60.579 58.100 0.023 0.000 1.123 368 Y CB -0.377 38.097 38.460 0.025 0.000 0.963 368 Y HN 0.247 nan 8.280 nan 0.000 0.493 369 I N -0.168 120.465 120.570 0.105 0.000 2.208 369 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 369 I C 2.220 178.303 176.117 -0.057 0.000 1.097 369 I CA 1.598 62.900 61.300 0.002 0.000 1.363 369 I CB -0.454 37.592 38.000 0.077 0.000 1.051 369 I HN 0.319 nan 8.210 nan 0.000 0.413 370 E N 0.412 120.599 120.200 -0.023 0.000 2.060 370 E HA -0.016 4.334 4.350 -0.000 0.000 0.189 370 E C 2.112 178.692 176.600 -0.033 0.000 0.974 370 E CA 1.028 57.413 56.400 -0.025 0.000 0.808 370 E CB 0.019 29.714 29.700 -0.009 0.000 0.768 370 E HN 0.312 nan 8.360 nan 0.000 0.453 371 S N -0.548 115.133 115.700 -0.033 0.000 2.559 371 S HA 0.128 4.598 4.470 -0.000 0.000 0.226 371 S C 1.657 176.230 174.600 -0.045 0.000 1.000 371 S CA 0.569 58.754 58.200 -0.025 0.000 0.948 371 S CB 0.836 64.035 63.200 -0.002 0.000 0.870 371 S HN 0.292 nan 8.310 nan 0.000 0.497 372 K N 1.489 121.816 120.400 -0.123 0.000 2.329 372 K HA 0.457 4.777 4.320 -0.000 0.000 0.198 372 K C 0.948 177.411 176.600 -0.229 0.000 1.085 372 K CA 0.634 56.814 56.287 -0.177 0.000 0.961 372 K CB -0.453 31.912 32.500 -0.225 0.000 0.971 372 K HN 0.576 nan 8.250 nan 0.000 0.502 373 I N -2.893 117.474 120.570 -0.338 0.000 2.998 373 I HA 0.371 4.541 4.170 -0.000 0.000 0.338 373 I C -2.404 173.603 176.117 -0.183 0.000 1.413 373 I CA -1.784 59.363 61.300 -0.255 0.000 0.880 373 I CB 1.843 39.571 38.000 -0.452 0.000 2.051 373 I HN -0.171 nan 8.210 nan 0.000 0.561 374 P HA -0.195 nan 4.420 nan 0.000 0.217 374 P C 1.519 178.825 177.300 0.010 0.000 1.150 374 P CA 1.655 64.752 63.100 -0.005 0.000 0.832 374 P CB -0.252 31.470 31.700 0.036 0.000 0.787 375 H N -1.503 117.547 119.070 -0.034 0.000 2.543 375 H HA 0.035 4.591 4.556 -0.000 0.000 0.286 375 H C 1.277 176.605 175.328 0.001 0.000 1.037 375 H CA 0.840 56.882 56.048 -0.011 0.000 1.250 375 H CB -1.091 28.668 29.762 -0.006 0.000 1.373 375 H HN 0.034 nan 8.280 nan 0.000 0.580 376 V N 1.039 120.687 119.914 -0.443 0.000 2.690 376 V HA -0.121 3.999 4.120 -0.000 0.000 0.240 376 V C 2.658 178.677 176.094 -0.124 0.000 1.078 376 V CA 1.237 63.369 62.300 -0.279 0.000 1.102 376 V CB 0.062 31.688 31.823 -0.328 0.000 0.800 376 V HN 0.572 nan 8.190 nan 0.000 0.479 377 S N 1.245 116.874 115.700 -0.119 0.000 2.447 377 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 377 S C 1.809 176.393 174.600 -0.027 0.000 1.006 377 S CA 1.245 59.411 58.200 -0.057 0.000 0.957 377 S CB -0.475 62.693 63.200 -0.052 0.000 0.773 377 S HN 0.661 nan 8.310 nan 0.000 0.507 378 S N 0.669 116.356 115.700 -0.021 0.000 2.593 378 S HA 0.273 4.743 4.470 -0.000 0.000 0.217 378 S C 1.005 175.611 174.600 0.010 0.000 0.966 378 S CA -0.196 58.004 58.200 -0.000 0.000 0.914 378 S CB -0.293 62.912 63.200 0.009 0.000 0.776 378 S HN 0.320 nan 8.310 nan 0.000 0.523 379 L N 1.139 122.366 121.223 0.006 0.000 2.628 379 L HA 0.498 4.838 4.340 -0.000 0.000 0.229 379 L C 0.440 177.326 176.870 0.026 0.000 1.137 379 L CA -0.061 54.791 54.840 0.020 0.000 0.909 379 L CB -1.009 41.063 42.059 0.021 0.000 1.137 379 L HN 0.366 nan 8.230 nan 0.000 0.470 380 L N -0.618 120.616 121.223 0.018 0.000 2.452 380 L HA 0.279 4.619 4.340 -0.000 0.000 0.267 380 L C -0.321 176.578 176.870 0.049 0.000 1.188 380 L CA -0.062 54.793 54.840 0.025 0.000 0.821 380 L CB 1.125 43.186 42.059 0.003 0.000 1.102 380 L HN -0.261 nan 8.230 nan 0.000 0.470 381 V N 0.826 120.790 119.914 0.085 0.000 2.668 381 V HA 0.097 4.216 4.120 -0.000 0.000 0.304 381 V C 0.539 176.749 176.094 0.193 0.000 1.071 381 V CA -0.214 62.159 62.300 0.121 0.000 0.894 381 V CB 2.012 33.913 31.823 0.131 0.000 1.008 381 V HN 0.951 nan 8.190 nan 0.000 0.425 382 S N 2.110 117.903 115.700 0.156 0.000 2.387 382 S HA -0.068 4.402 4.470 -0.000 0.000 0.226 382 S C 0.579 175.375 174.600 0.326 0.000 1.026 382 S CA 0.991 59.307 58.200 0.193 0.000 0.972 382 S CB -0.095 63.177 63.200 0.120 0.000 0.814 382 S HN 0.832 nan 8.310 nan 0.000 0.477 383 D N 0.472 121.007 120.400 0.224 0.000 2.280 383 D HA 0.349 4.989 4.640 -0.000 0.000 0.243 383 D C 0.794 177.117 176.300 0.037 0.000 1.129 383 D CA -0.531 53.553 54.000 0.140 0.000 0.848 383 D CB 1.109 41.948 40.800 0.065 0.000 1.107 383 D HN 0.063 nan 8.370 nan 0.000 0.471 384 L N 4.148 125.241 121.223 -0.216 0.000 2.079 384 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 384 L C 1.265 177.975 176.870 -0.266 0.000 1.081 384 L CA 1.891 56.379 54.840 -0.587 0.000 0.752 384 L CB -0.381 41.153 42.059 -0.874 0.000 0.896 384 L HN 0.540 nan 8.230 nan 0.000 0.433 385 D N -0.633 119.675 120.400 -0.153 0.000 2.117 385 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 385 D C 1.924 178.183 176.300 -0.069 0.000 0.987 385 D CA 1.435 55.376 54.000 -0.099 0.000 0.829 385 D CB 0.048 40.809 40.800 -0.064 0.000 0.961 385 D HN 0.485 nan 8.370 nan 0.000 0.460 386 E N 1.269 121.445 120.200 -0.040 0.000 2.118 386 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 386 E C 2.014 178.603 176.600 -0.018 0.000 0.992 386 E CA 0.821 57.213 56.400 -0.014 0.000 0.804 386 E CB -0.304 29.405 29.700 0.015 0.000 0.741 386 E HN 0.031 nan 8.360 nan 0.000 0.458 387 V N -0.558 119.340 119.914 -0.027 0.000 2.323 387 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 387 V C 2.373 178.430 176.094 -0.063 0.000 1.041 387 V CA 1.364 63.648 62.300 -0.026 0.000 1.025 387 V CB -0.154 31.666 31.823 -0.005 0.000 0.656 387 V HN 0.205 nan 8.190 nan 0.000 0.451 388 V N 0.343 120.197 119.914 -0.101 0.000 2.295 388 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 388 V C 2.698 178.746 176.094 -0.076 0.000 1.049 388 V CA 2.202 64.437 62.300 -0.108 0.000 1.024 388 V CB -1.095 30.651 31.823 -0.128 0.000 0.648 388 V HN 0.566 nan 8.190 nan 0.000 0.447 389 A N -0.600 122.183 122.820 -0.061 0.000 1.877 389 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 389 A C 2.257 179.820 177.584 -0.036 0.000 1.186 389 A CA 2.142 54.152 52.037 -0.046 0.000 0.620 389 A CB -0.581 18.397 19.000 -0.037 0.000 0.822 389 A HN 0.513 nan 8.150 nan 0.000 0.443 390 S N 0.105 115.788 115.700 -0.029 0.000 2.701 390 S HA 0.219 4.689 4.470 -0.000 0.000 0.220 390 S C 0.229 174.818 174.600 -0.018 0.000 0.954 390 S CA 0.100 58.289 58.200 -0.018 0.000 0.936 390 S CB -0.135 63.060 63.200 -0.008 0.000 0.777 390 S HN 0.433 nan 8.310 nan 0.000 0.518 391 S N 1.081 116.763 115.700 -0.031 0.000 2.536 391 S HA 0.364 4.834 4.470 -0.000 0.000 0.298 391 S C -0.160 174.416 174.600 -0.040 0.000 1.083 391 S CA -0.823 57.359 58.200 -0.030 0.000 0.995 391 S CB 1.616 64.792 63.200 -0.041 0.000 1.058 391 S HN 0.113 nan 8.310 nan 0.000 0.488 392 D N 0.540 120.921 120.400 -0.032 0.000 2.338 392 D HA 0.132 4.772 4.640 -0.000 0.000 0.208 392 D C 0.004 176.261 176.300 -0.071 0.000 0.997 392 D CA 0.738 54.712 54.000 -0.045 0.000 0.880 392 D CB 0.367 41.152 40.800 -0.025 0.000 0.980 392 D HN 0.216 nan 8.370 nan 0.000 0.509 393 V N 2.055 121.934 119.914 -0.059 0.000 2.443 393 V HA 0.308 4.428 4.120 -0.000 0.000 0.293 393 V C -0.382 175.657 176.094 -0.091 0.000 1.021 393 V CA -0.658 61.594 62.300 -0.079 0.000 0.848 393 V CB 2.049 33.856 31.823 -0.027 0.000 0.998 393 V HN -0.062 nan 8.190 nan 0.000 0.424 394 L N 5.411 126.563 121.223 -0.117 0.000 2.309 394 L HA 0.656 4.996 4.340 -0.000 0.000 0.282 394 L C -0.484 176.295 176.870 -0.153 0.000 1.036 394 L CA -0.748 54.005 54.840 -0.145 0.000 0.806 394 L CB 1.936 43.891 42.059 -0.174 0.000 1.220 394 L HN 0.335 nan 8.230 nan 0.000 0.429 395 V N 4.461 124.273 119.914 -0.171 0.000 2.384 395 V HA 0.266 4.386 4.120 -0.000 0.000 0.287 395 V C -0.070 175.906 176.094 -0.196 0.000 1.020 395 V CA -0.639 61.562 62.300 -0.165 0.000 0.850 395 V CB 1.730 33.459 31.823 -0.156 0.000 0.987 395 V HN 0.388 nan 8.190 nan 0.000 0.436 396 L N 5.163 126.307 121.223 -0.131 0.000 2.356 396 L HA 0.356 4.696 4.340 -0.000 0.000 0.282 396 L C 1.406 178.332 176.870 0.093 0.000 1.132 396 L CA 0.600 55.423 54.840 -0.028 0.000 0.923 396 L CB -0.048 42.109 42.059 0.163 0.000 1.278 396 L HN 0.802 nan 8.230 nan 0.000 0.436 397 G N 3.157 111.999 108.800 0.071 0.000 2.595 397 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.213 397 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.213 397 G C 0.579 175.599 174.900 0.200 0.000 1.141 397 G CA 0.139 45.274 45.100 0.059 0.000 0.806 397 G HN 0.623 nan 8.290 nan 0.000 0.530 398 N N -1.687 117.220 118.700 0.345 0.000 2.525 398 N HA 0.421 5.161 4.740 -0.000 0.000 0.270 398 N C 0.234 175.983 175.510 0.399 0.000 1.321 398 N CA -0.394 52.836 53.050 0.300 0.000 0.797 398 N CB 0.885 39.498 38.487 0.210 0.000 1.529 398 N HN -0.082 nan 8.380 nan 0.000 0.491 399 G N -0.558 108.350 108.800 0.181 0.000 3.452 399 G HA2 0.021 3.981 3.960 -0.000 0.000 0.258 399 G HA3 0.021 3.981 3.960 -0.000 0.000 0.258 399 G C -0.403 174.558 174.900 0.101 0.000 1.305 399 G CA -0.234 44.934 45.100 0.113 0.000 1.514 399 G HN 0.682 nan 8.290 nan 0.000 0.593 400 D N 0.742 121.150 120.400 0.014 0.000 2.338 400 D HA 0.293 4.933 4.640 -0.000 0.000 0.255 400 D C 1.581 177.689 176.300 -0.319 0.000 1.237 400 D CA 0.352 54.154 54.000 -0.330 0.000 0.883 400 D CB 0.770 41.102 40.800 -0.780 0.000 1.087 400 D HN 0.350 nan 8.370 nan 0.000 0.485 401 E N 4.164 124.305 120.200 -0.099 0.000 2.284 401 E HA -0.195 4.155 4.350 -0.000 0.000 0.200 401 E C 2.110 178.666 176.600 -0.072 0.000 1.008 401 E CA 1.196 57.597 56.400 0.003 0.000 0.829 401 E CB -0.775 28.923 29.700 -0.005 0.000 0.744 401 E HN 0.744 nan 8.360 nan 0.000 0.491 402 L N -1.008 120.074 121.223 -0.235 0.000 2.261 402 L HA -0.094 4.246 4.340 -0.000 0.000 0.216 402 L C 1.888 178.749 176.870 -0.016 0.000 1.114 402 L CA 0.917 55.668 54.840 -0.149 0.000 0.777 402 L CB -0.280 41.696 42.059 -0.140 0.000 0.910 402 L HN 0.344 nan 8.230 nan 0.000 0.440 403 F N -1.846 118.038 119.950 -0.110 0.000 2.789 403 F HA 0.026 4.553 4.527 -0.000 0.000 0.300 403 F C 2.115 177.667 175.800 -0.414 0.000 1.132 403 F CA -0.252 57.539 58.000 -0.349 0.000 1.404 403 F CB -1.307 37.328 39.000 -0.609 0.000 1.114 403 F HN -0.199 nan 8.300 nan 0.000 0.584 404 V N 0.858 120.761 119.914 -0.019 0.000 2.295 404 V HA -0.307 3.812 4.120 -0.000 0.000 0.246 404 V C 2.496 178.590 176.094 -0.000 0.000 1.049 404 V CA 2.422 64.751 62.300 0.048 0.000 1.024 404 V CB -1.443 30.459 31.823 0.131 0.000 0.648 404 V HN 0.441 nan 8.190 nan 0.000 0.447 405 D N -0.338 120.058 120.400 -0.006 0.000 2.116 405 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 405 D C 2.192 178.468 176.300 -0.039 0.000 0.998 405 D CA 1.785 55.775 54.000 -0.018 0.000 0.836 405 D CB -0.450 40.338 40.800 -0.020 0.000 0.951 405 D HN 0.350 nan 8.370 nan 0.000 0.449 406 L N 0.191 121.374 121.223 -0.065 0.000 2.081 406 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 406 L C 2.859 179.677 176.870 -0.087 0.000 1.080 406 L CA 2.472 57.255 54.840 -0.096 0.000 0.754 406 L CB -0.153 41.816 42.059 -0.150 0.000 0.893 406 L HN 0.404 nan 8.230 nan 0.000 0.433 407 V N -1.149 118.715 119.914 -0.083 0.000 2.878 407 V HA -0.107 4.013 4.120 -0.000 0.000 0.250 407 V C 2.005 178.098 176.094 -0.002 0.000 1.075 407 V CA 1.385 63.663 62.300 -0.037 0.000 1.096 407 V CB -0.320 31.500 31.823 -0.005 0.000 0.724 407 V HN 0.454 nan 8.190 nan 0.000 0.467 408 N N 1.674 120.374 118.700 0.001 0.000 2.207 408 N HA 0.075 4.815 4.740 -0.000 0.000 0.182 408 N C 1.005 176.512 175.510 -0.005 0.000 1.020 408 N CA 1.775 54.829 53.050 0.007 0.000 0.858 408 N CB -0.241 38.253 38.487 0.011 0.000 0.991 408 N HN 0.695 nan 8.380 nan 0.000 0.427 409 K N 0.719 121.109 120.400 -0.016 0.000 2.646 409 K HA 0.411 4.731 4.320 -0.000 0.000 0.210 409 K C -0.628 175.953 176.600 -0.032 0.000 1.020 409 K CA -0.502 55.773 56.287 -0.021 0.000 1.040 409 K CB -0.019 32.470 32.500 -0.019 0.000 1.253 409 K HN -0.096 nan 8.250 nan 0.000 0.532 410 T N 4.553 119.087 114.554 -0.034 0.000 2.771 410 T HA 0.424 4.774 4.350 -0.000 0.000 0.291 410 T C -2.183 172.490 174.700 -0.045 0.000 0.954 410 T CA -1.024 61.047 62.100 -0.047 0.000 1.045 410 T CB 0.864 69.701 68.868 -0.051 0.000 0.917 410 T HN 0.460 nan 8.240 nan 0.000 0.484 411 P HA 0.077 nan 4.420 nan 0.000 0.261 411 P C 0.044 177.315 177.300 -0.048 0.000 1.183 411 P CA -0.160 62.912 63.100 -0.047 0.000 0.761 411 P CB 0.228 31.896 31.700 -0.053 0.000 0.785 412 S N 2.326 118.002 115.700 -0.040 0.000 2.572 412 S HA 0.306 4.776 4.470 -0.000 0.000 0.267 412 S C 1.351 175.923 174.600 -0.045 0.000 1.361 412 S CA 0.222 58.398 58.200 -0.040 0.000 1.009 412 S CB -0.032 63.149 63.200 -0.032 0.000 0.888 412 S HN 1.032 nan 8.310 nan 0.000 0.553 413 G N 0.429 109.200 108.800 -0.049 0.000 2.159 413 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.256 413 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.256 413 G C -0.175 174.684 174.900 -0.067 0.000 0.977 413 G CA 0.387 45.456 45.100 -0.052 0.000 0.652 413 G HN 0.784 nan 8.290 nan 0.000 0.531 414 K N 0.089 120.442 120.400 -0.079 0.000 2.259 414 K HA 0.615 4.934 4.320 -0.000 0.000 0.252 414 K C -0.265 176.256 176.600 -0.131 0.000 0.936 414 K CA -0.914 55.314 56.287 -0.099 0.000 0.810 414 K CB 1.792 34.237 32.500 -0.092 0.000 1.143 414 K HN 0.001 nan 8.250 nan 0.000 0.427 415 K N 2.123 122.416 120.400 -0.179 0.000 2.213 415 K HA 0.381 4.701 4.320 -0.000 0.000 0.270 415 K C -0.274 176.214 176.600 -0.185 0.000 1.002 415 K CA -1.025 55.107 56.287 -0.258 0.000 0.868 415 K CB 0.951 33.134 32.500 -0.529 0.000 1.093 415 K HN 0.323 nan 8.250 nan 0.000 0.454 416 L N 2.713 123.852 121.223 -0.139 0.000 2.289 416 L HA 0.325 4.665 4.340 -0.000 0.000 0.285 416 L C -0.559 176.272 176.870 -0.066 0.000 1.049 416 L CA -0.536 54.248 54.840 -0.093 0.000 0.804 416 L CB 1.723 43.749 42.059 -0.056 0.000 1.195 416 L HN 0.243 nan 8.230 nan 0.000 0.428 417 V N 3.102 122.976 119.914 -0.067 0.000 2.325 417 V HA 0.270 4.390 4.120 -0.000 0.000 0.280 417 V C -0.696 175.362 176.094 -0.061 0.000 1.016 417 V CA -0.758 61.501 62.300 -0.068 0.000 0.818 417 V CB 1.432 33.208 31.823 -0.078 0.000 1.019 417 V HN 0.600 nan 8.190 nan 0.000 0.434 418 D N 4.463 124.847 120.400 -0.027 0.000 2.411 418 D HA 0.311 4.951 4.640 -0.000 0.000 0.225 418 D C 0.786 177.113 176.300 0.045 0.000 1.156 418 D CA -0.090 53.986 54.000 0.126 0.000 0.874 418 D CB 1.248 42.265 40.800 0.361 0.000 1.034 418 D HN 0.436 nan 8.370 nan 0.000 0.502 419 L N 3.181 124.431 121.223 0.045 0.000 2.567 419 L HA 0.048 4.388 4.340 -0.000 0.000 0.225 419 L C 1.831 178.820 176.870 0.197 0.000 1.119 419 L CA 0.057 54.878 54.840 -0.032 0.000 0.871 419 L CB 0.216 42.071 42.059 -0.341 0.000 1.036 419 L HN 0.371 nan 8.230 nan 0.000 0.459 420 V N -3.234 116.869 119.914 0.316 0.000 3.359 420 V HA 0.531 4.651 4.120 -0.000 0.000 0.245 420 V C 1.021 177.192 176.094 0.129 0.000 1.247 420 V CA 0.771 63.197 62.300 0.210 0.000 1.145 420 V CB 0.904 32.762 31.823 0.057 0.000 0.906 420 V HN 0.308 nan 8.190 nan 0.000 0.464 421 G N 0.132 109.056 108.800 0.207 0.000 2.157 421 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.114 421 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.114 421 G C -0.393 174.382 174.900 -0.208 0.000 1.041 421 G CA -0.120 44.860 45.100 -0.199 0.000 0.714 421 G HN 0.435 nan 8.290 nan 0.000 0.492 425 H N -0.625 118.452 119.070 0.013 0.000 3.476 425 H HA 0.802 5.358 4.556 -0.000 0.000 0.317 425 H C 0.409 175.810 175.328 0.121 0.000 1.674 425 H CA 0.039 56.106 56.048 0.031 0.000 1.247 425 H CB 0.280 30.064 29.762 0.037 0.000 1.740 425 H HN 0.146 nan 8.280 nan 0.000 0.667 426 T N -0.934 113.702 114.554 0.137 0.000 2.732 426 T HA 0.410 4.760 4.350 -0.000 0.000 0.287 426 T C 0.627 175.446 174.700 0.198 0.000 0.993 426 T CA 0.254 62.484 62.100 0.216 0.000 0.966 426 T CB -0.251 68.701 68.868 0.141 0.000 1.047 426 T HN 1.158 nan 8.240 nan 0.000 0.527 427 T N 0.806 115.455 114.554 0.159 0.000 2.930 427 T HA 0.474 4.824 4.350 -0.000 0.000 0.306 427 T C 0.585 175.320 174.700 0.058 0.000 1.045 427 T CA -0.485 61.664 62.100 0.082 0.000 1.134 427 T CB 0.140 69.019 68.868 0.017 0.000 0.961 427 T HN 1.038 nan 8.240 nan 0.000 0.545 428 T N -1.639 112.941 114.554 0.043 0.000 2.831 428 T HA 0.702 5.052 4.350 -0.000 0.000 0.287 428 T C 1.442 176.149 174.700 0.011 0.000 1.070 428 T CA -0.564 61.551 62.100 0.026 0.000 1.010 428 T CB 1.220 70.103 68.868 0.025 0.000 1.264 428 T HN 0.594 nan 8.240 nan 0.000 0.532 429 A N -0.122 122.700 122.820 0.003 0.000 2.121 429 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 429 A C 2.049 179.610 177.584 -0.039 0.000 1.154 429 A CA 1.017 53.049 52.037 -0.007 0.000 0.679 429 A CB -0.669 18.327 19.000 -0.007 0.000 0.795 429 A HN 0.679 nan 8.150 nan 0.000 0.458 430 Q N -1.229 118.547 119.800 -0.040 0.000 2.396 430 Q HA 0.381 4.721 4.340 -0.000 0.000 0.220 430 Q C 0.400 176.357 176.000 -0.072 0.000 0.900 430 Q CA 1.032 56.793 55.803 -0.070 0.000 0.925 430 Q CB 0.069 28.775 28.738 -0.052 0.000 1.065 430 Q HN 0.524 nan 8.270 nan 0.000 0.535 431 A N 1.362 124.165 122.820 -0.029 0.000 2.375 431 A HA 0.505 4.825 4.320 -0.000 0.000 0.291 431 A C -1.157 176.434 177.584 0.011 0.000 1.160 431 A CA -0.502 51.531 52.037 -0.007 0.000 0.747 431 A CB 1.031 20.049 19.000 0.030 0.000 1.170 431 A HN 0.037 nan 8.150 nan 0.000 0.458 432 E N 2.504 122.694 120.200 -0.016 0.000 2.166 432 E HA 0.585 4.935 4.350 -0.000 0.000 0.275 432 E C 0.286 176.785 176.600 -0.169 0.000 0.941 432 E CA -0.461 55.905 56.400 -0.057 0.000 0.784 432 E CB 1.461 31.146 29.700 -0.024 0.000 1.115 432 E HN 0.731 nan 8.360 nan 0.000 0.399 433 G N 3.488 112.056 108.800 -0.386 0.000 2.412 433 G HA2 0.229 4.189 3.960 -0.000 0.000 0.318 433 G HA3 0.229 4.189 3.960 -0.000 0.000 0.318 433 G C 0.420 174.678 174.900 -1.070 0.000 1.146 433 G CA -0.642 43.809 45.100 -1.083 0.000 0.882 433 G HN 0.795 nan 8.290 nan 0.000 0.501 434 I N -0.251 119.610 120.570 -1.182 0.000 2.761 434 I HA 0.018 4.188 4.170 -0.000 0.000 0.261 434 I C 0.845 176.660 176.117 -0.503 0.000 1.198 434 I CA 0.702 61.630 61.300 -0.619 0.000 1.482 434 I CB 0.330 38.129 38.000 -0.336 0.000 1.100 434 I HN 0.356 nan 8.210 nan 0.000 0.445 435 C N 0.664 119.520 119.300 -0.741 0.000 3.101 435 C HA 0.354 4.814 4.460 -0.000 0.000 0.253 435 C C -0.563 174.603 174.990 0.293 0.000 1.754 435 C CA -0.805 58.192 59.018 -0.034 0.000 1.756 435 C CB -1.734 26.174 27.740 0.281 0.000 3.227 435 C HN 0.677 nan 8.230 nan 0.000 0.483 436 W N 0.000 121.313 121.300 0.021 0.000 2.388 436 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 436 W CA 0.000 57.355 57.345 0.017 0.000 1.226 436 W CB 0.000 29.469 29.460 0.014 0.000 1.126 436 W HN 0.000 nan 8.180 nan 0.000 0.535