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 3e8z_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDIATPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.707 176.600 0.178 0.000 0.988 6 K CA 0.000 56.356 56.287 0.115 0.000 0.838 6 K CB 0.000 32.606 32.500 0.176 0.000 1.064 7 P HA 0.441 nan 4.420 nan 0.000 0.278 7 P C -0.530 176.795 177.300 0.041 0.000 1.266 7 P CA -0.560 62.596 63.100 0.093 0.000 0.807 7 P CB 1.046 32.771 31.700 0.041 0.000 1.094 8 I N 0.379 120.913 120.570 -0.059 0.000 2.460 8 I HA 0.312 4.481 4.170 -0.002 0.000 0.298 8 I C 0.344 176.386 176.117 -0.125 0.000 0.989 8 I CA -0.561 60.617 61.300 -0.203 0.000 1.173 8 I CB 1.542 39.247 38.000 -0.492 0.000 1.338 8 I HN 0.312 nan 8.210 nan 0.000 0.456 9 E N 6.325 126.463 120.200 -0.103 0.000 2.186 9 E HA 0.437 4.786 4.350 -0.002 0.000 0.255 9 E C -1.190 175.381 176.600 -0.048 0.000 0.881 9 E CA -0.333 56.040 56.400 -0.044 0.000 0.752 9 E CB 0.950 30.645 29.700 -0.007 0.000 1.176 9 E HN 0.399 nan 8.360 nan 0.000 0.421 10 I N 6.015 126.564 120.570 -0.035 0.000 2.337 10 I HA 0.286 4.454 4.170 -0.002 0.000 0.291 10 I C -0.122 176.006 176.117 0.020 0.000 1.046 10 I CA -0.316 60.971 61.300 -0.022 0.000 1.324 10 I CB 0.542 38.525 38.000 -0.029 0.000 1.409 10 I HN 0.489 nan 8.210 nan 0.000 0.494 11 I N 5.798 126.369 120.570 0.002 0.000 2.406 11 I HA 0.398 4.566 4.170 -0.002 0.000 0.290 11 I C 0.722 176.853 176.117 0.023 0.000 0.999 11 I CA -0.483 60.812 61.300 -0.009 0.000 1.124 11 I CB 1.768 39.716 38.000 -0.086 0.000 1.289 11 I HN 0.550 nan 8.210 nan 0.000 0.441 12 G N 3.992 112.814 108.800 0.037 0.000 2.476 12 G HA2 0.611 4.570 3.960 -0.002 0.000 0.269 12 G HA3 0.611 4.570 3.960 -0.002 0.000 0.269 12 G C -0.316 174.643 174.900 0.098 0.000 1.195 12 G CA -0.361 44.773 45.100 0.056 0.000 0.843 12 G HN 0.791 nan 8.290 nan 0.000 0.545 13 A N 2.479 125.407 122.820 0.181 0.000 3.474 13 A HA 0.557 4.875 4.320 -0.002 0.000 0.251 13 A C -2.511 175.350 177.584 0.461 0.000 1.062 13 A CA -0.833 51.440 52.037 0.392 0.000 0.945 13 A CB 1.173 20.369 19.000 0.327 0.000 1.296 13 A HN 0.459 nan 8.150 nan 0.000 0.592 14 P HA 0.249 nan 4.420 nan 0.000 0.256 14 P C -1.027 176.586 177.300 0.522 0.000 1.688 14 P CA 0.413 63.729 63.100 0.361 0.000 1.162 14 P CB -0.456 31.379 31.700 0.225 0.000 1.870 15 F N 3.045 123.093 119.950 0.164 0.000 2.539 15 F HA 0.359 4.884 4.527 -0.003 0.000 0.318 15 F C 0.493 176.286 175.800 -0.012 0.000 1.135 15 F CA -0.573 57.415 58.000 -0.021 0.000 0.915 15 F CB 2.096 40.861 39.000 -0.392 0.000 1.176 15 F HN 0.131 nan 8.300 nan 0.000 0.440 16 S N 3.166 118.539 115.700 -0.545 0.000 2.937 16 S HA 0.208 4.677 4.470 -0.002 0.000 0.252 16 S C 0.627 174.906 174.600 -0.535 0.000 1.022 16 S CA -0.505 57.464 58.200 -0.385 0.000 1.079 16 S CB -0.003 63.086 63.200 -0.186 0.000 1.035 16 S HN 0.508 nan 8.310 nan 0.000 0.594 17 K N 1.555 121.323 120.400 -1.053 0.000 2.525 17 K HA 0.213 4.532 4.320 -0.002 0.000 0.192 17 K C 1.710 178.127 176.600 -0.304 0.000 1.029 17 K CA 0.799 56.700 56.287 -0.643 0.000 1.029 17 K CB -0.636 31.451 32.500 -0.689 0.000 0.814 17 K HN 0.555 nan 8.250 nan 0.000 0.503 18 G N 1.097 109.747 108.800 -0.250 0.000 2.511 18 G HA2 -0.122 3.836 3.960 -0.002 0.000 0.217 18 G HA3 -0.122 3.836 3.960 -0.002 0.000 0.217 18 G C 0.249 174.997 174.900 -0.253 0.000 1.133 18 G CA 0.327 45.398 45.100 -0.049 0.000 0.792 18 G HN 0.382 nan 8.290 nan 0.000 0.539 19 Q N -1.694 117.919 119.800 -0.313 0.000 2.391 19 Q HA 0.509 4.848 4.340 -0.002 0.000 0.279 19 Q C -2.722 173.142 176.000 -0.227 0.000 1.028 19 Q CA -1.753 53.803 55.803 -0.411 0.000 0.836 19 Q CB 1.354 29.725 28.738 -0.612 0.000 1.414 19 Q HN -0.098 nan 8.270 nan 0.000 0.397 20 P HA 0.001 nan 4.420 nan 0.000 0.215 20 P C -0.514 176.740 177.300 -0.076 0.000 1.157 20 P CA 0.525 63.562 63.100 -0.105 0.000 0.856 20 P CB 0.281 31.935 31.700 -0.077 0.000 0.786 21 R N 1.016 121.478 120.500 -0.063 0.000 2.466 21 R HA -0.011 4.327 4.340 -0.002 0.000 0.280 21 R C 1.554 177.838 176.300 -0.026 0.000 0.926 21 R CA 1.368 57.450 56.100 -0.029 0.000 1.127 21 R CB -1.456 28.840 30.300 -0.006 0.000 0.871 21 R HN 0.297 nan 8.270 nan 0.000 0.421 22 G N 2.429 111.221 108.800 -0.013 0.000 2.514 22 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.799 22 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.799 22 G C 0.243 175.133 174.900 -0.017 0.000 1.372 22 G CA 0.482 45.577 45.100 -0.009 0.000 0.906 22 G HN 0.832 nan 8.290 nan 0.000 0.525 23 G N -2.550 106.246 108.800 -0.006 0.000 2.814 23 G HA2 0.569 4.528 3.960 -0.002 0.000 0.300 23 G HA3 0.569 4.528 3.960 -0.002 0.000 0.300 23 G C 0.014 174.920 174.900 0.009 0.000 1.406 23 G CA 0.551 45.647 45.100 -0.007 0.000 1.041 23 G HN 1.304 nan 8.290 nan 0.000 0.532 24 V N 2.255 122.173 119.914 0.007 0.000 3.563 24 V HA 0.092 4.210 4.120 -0.002 0.000 0.299 24 V C 1.388 177.514 176.094 0.052 0.000 1.290 24 V CA 0.766 63.085 62.300 0.031 0.000 1.201 24 V CB -0.324 31.521 31.823 0.037 0.000 1.045 24 V HN 0.656 nan 8.190 nan 0.000 0.425 25 E N -0.171 120.059 120.200 0.050 0.000 2.230 25 E HA -0.025 4.323 4.350 -0.002 0.000 0.192 25 E C 1.916 178.560 176.600 0.072 0.000 0.987 25 E CA 0.533 56.983 56.400 0.083 0.000 0.841 25 E CB -0.155 29.595 29.700 0.083 0.000 0.783 25 E HN 0.529 nan 8.360 nan 0.000 0.481 26 K N 0.728 121.158 120.400 0.050 0.000 2.439 26 K HA 0.046 4.364 4.320 -0.002 0.000 0.197 26 K C 2.000 178.626 176.600 0.042 0.000 1.041 26 K CA 0.669 56.981 56.287 0.041 0.000 0.970 26 K CB -0.161 32.357 32.500 0.031 0.000 0.773 26 K HN 0.210 nan 8.250 nan 0.000 0.479 27 G N 3.013 111.843 108.800 0.049 0.000 2.586 27 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.218 27 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.218 27 G C -1.010 173.917 174.900 0.044 0.000 1.216 27 G CA 0.813 45.941 45.100 0.047 0.000 0.786 27 G HN 0.217 nan 8.290 nan 0.000 0.583 28 P HA -0.093 nan 4.420 nan 0.000 0.215 28 P C 2.147 179.468 177.300 0.034 0.000 1.157 28 P CA 2.260 65.390 63.100 0.049 0.000 0.874 28 P CB -0.202 31.538 31.700 0.068 0.000 0.790 29 A N -0.729 122.112 122.820 0.034 0.000 2.066 29 A HA 0.024 4.342 4.320 -0.002 0.000 0.218 29 A C 2.211 179.807 177.584 0.020 0.000 1.157 29 A CA 1.662 53.713 52.037 0.024 0.000 0.670 29 A CB -1.350 17.665 19.000 0.024 0.000 0.804 29 A HN 0.195 nan 8.150 nan 0.000 0.453 30 A N -0.198 122.636 122.820 0.023 0.000 1.898 30 A HA 0.113 4.432 4.320 -0.002 0.000 0.214 30 A C 2.067 179.661 177.584 0.016 0.000 1.183 30 A CA 1.148 53.197 52.037 0.020 0.000 0.622 30 A CB -0.461 18.554 19.000 0.024 0.000 0.824 30 A HN 0.435 nan 8.150 nan 0.000 0.444 31 L N -0.959 120.274 121.223 0.016 0.000 2.093 31 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 31 L C 2.852 179.726 176.870 0.007 0.000 1.085 31 L CA 0.969 55.815 54.840 0.010 0.000 0.755 31 L CB -0.464 41.600 42.059 0.008 0.000 0.904 31 L HN 0.340 nan 8.230 nan 0.000 0.435 32 R N 0.376 120.881 120.500 0.008 0.000 2.062 32 R HA -0.191 4.148 4.340 -0.002 0.000 0.231 32 R C 2.313 178.615 176.300 0.003 0.000 1.136 32 R CA 1.391 57.493 56.100 0.004 0.000 0.948 32 R CB -0.309 29.994 30.300 0.005 0.000 0.845 32 R HN 0.095 nan 8.270 nan 0.000 0.430 33 K N 1.188 121.592 120.400 0.006 0.000 2.113 33 K HA -0.129 4.190 4.320 -0.002 0.000 0.208 33 K C 1.688 178.291 176.600 0.005 0.000 1.047 33 K CA 1.705 57.995 56.287 0.005 0.000 0.928 33 K CB -0.296 32.208 32.500 0.008 0.000 0.716 33 K HN 0.187 nan 8.250 nan 0.000 0.446 34 A N -0.323 122.501 122.820 0.006 0.000 2.248 34 A HA 0.162 4.481 4.320 -0.002 0.000 0.210 34 A C 1.306 178.893 177.584 0.004 0.000 1.174 34 A CA 0.972 53.013 52.037 0.007 0.000 0.750 34 A CB -0.913 18.092 19.000 0.009 0.000 0.780 34 A HN 0.624 nan 8.150 nan 0.000 0.478 35 G N -1.427 107.373 108.800 0.001 0.000 2.171 35 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.238 35 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.238 35 G C 0.601 175.498 174.900 -0.005 0.000 1.039 35 G CA 0.470 45.569 45.100 -0.002 0.000 0.759 35 G HN 0.986 nan 8.290 nan 0.000 0.501 36 L N 0.004 121.223 121.223 -0.006 0.000 2.079 36 L HA 0.042 4.381 4.340 -0.002 0.000 0.210 36 L C 2.640 179.498 176.870 -0.020 0.000 1.081 36 L CA 2.789 57.623 54.840 -0.010 0.000 0.752 36 L CB -0.472 41.581 42.059 -0.009 0.000 0.896 36 L HN 0.311 nan 8.230 nan 0.000 0.433 37 V N -0.548 119.353 119.914 -0.021 0.000 2.323 37 V HA -0.177 3.941 4.120 -0.002 0.000 0.244 37 V C 2.500 178.578 176.094 -0.028 0.000 1.041 37 V CA 1.575 63.857 62.300 -0.031 0.000 1.025 37 V CB -0.656 31.151 31.823 -0.026 0.000 0.656 37 V HN 0.369 nan 8.190 nan 0.000 0.451 38 E N 0.469 120.658 120.200 -0.018 0.000 2.204 38 E HA -0.155 4.193 4.350 -0.002 0.000 0.195 38 E C 2.131 178.725 176.600 -0.011 0.000 0.990 38 E CA 0.991 57.383 56.400 -0.013 0.000 0.821 38 E CB -0.252 29.443 29.700 -0.008 0.000 0.750 38 E HN 0.592 nan 8.360 nan 0.000 0.477 39 K N -0.112 120.281 120.400 -0.011 0.000 2.186 39 K HA 0.095 4.414 4.320 -0.002 0.000 0.202 39 K C 1.983 178.578 176.600 -0.009 0.000 1.052 39 K CA 0.490 56.773 56.287 -0.007 0.000 0.965 39 K CB 0.049 32.547 32.500 -0.004 0.000 0.746 39 K HN 0.091 nan 8.250 nan 0.000 0.457 40 L N 1.229 122.437 121.223 -0.025 0.000 2.156 40 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 40 L C 2.131 178.980 176.870 -0.035 0.000 1.095 40 L CA 1.162 55.973 54.840 -0.047 0.000 0.770 40 L CB -0.203 41.788 42.059 -0.113 0.000 0.914 40 L HN 0.122 nan 8.230 nan 0.000 0.439 41 K N 0.185 120.568 120.400 -0.027 0.000 2.217 41 K HA -0.138 4.180 4.320 -0.002 0.000 0.202 41 K C 1.683 178.286 176.600 0.005 0.000 1.051 41 K CA 0.933 57.213 56.287 -0.012 0.000 0.952 41 K CB 0.029 32.520 32.500 -0.016 0.000 0.736 41 K HN 0.388 nan 8.250 nan 0.000 0.453 42 E N 0.669 120.871 120.200 0.004 0.000 2.418 42 E HA -0.081 4.268 4.350 -0.002 0.000 0.197 42 E C 0.961 177.572 176.600 0.018 0.000 1.026 42 E CA 0.723 57.128 56.400 0.008 0.000 0.862 42 E CB -0.002 29.701 29.700 0.005 0.000 0.799 42 E HN 0.362 nan 8.360 nan 0.000 0.518 43 T N -1.119 113.458 114.554 0.038 0.000 2.793 43 T HA 0.105 4.454 4.350 -0.002 0.000 0.299 43 T C 0.980 175.731 174.700 0.085 0.000 1.038 43 T CA -0.672 61.473 62.100 0.075 0.000 0.948 43 T CB 0.812 69.771 68.868 0.152 0.000 1.231 43 T HN -0.224 nan 8.240 nan 0.000 0.538 44 E N -0.190 120.074 120.200 0.107 0.000 2.494 44 E HA 0.149 4.498 4.350 -0.002 0.000 0.193 44 E C -0.625 175.901 176.600 -0.123 0.000 1.074 44 E CA 0.197 56.580 56.400 -0.028 0.000 0.867 44 E CB -0.374 29.266 29.700 -0.100 0.000 0.924 44 E HN 0.597 nan 8.360 nan 0.000 0.502 45 Y N 0.164 120.457 120.300 -0.012 0.000 2.568 45 Y HA 0.306 4.854 4.550 -0.004 0.000 0.327 45 Y C 0.989 176.851 175.900 -0.063 0.000 1.163 45 Y CA -1.028 57.049 58.100 -0.038 0.000 1.219 45 Y CB 0.838 39.242 38.460 -0.093 0.000 1.308 45 Y HN -0.217 nan 8.280 nan 0.000 0.503 46 N N 0.132 118.895 118.700 0.106 0.000 2.487 46 N HA 0.570 5.309 4.740 -0.002 0.000 0.292 46 N C -1.458 174.052 175.510 -0.000 0.000 1.108 46 N CA -0.322 52.746 53.050 0.032 0.000 0.956 46 N CB 2.051 40.549 38.487 0.017 0.000 1.176 46 N HN 0.251 nan 8.380 nan 0.000 0.484 47 V N 1.496 121.394 119.914 -0.027 0.000 2.760 47 V HA 0.483 4.602 4.120 -0.002 0.000 0.309 47 V C -0.153 175.915 176.094 -0.043 0.000 1.077 47 V CA -0.774 61.489 62.300 -0.061 0.000 0.910 47 V CB 2.402 34.173 31.823 -0.086 0.000 1.008 47 V HN 0.528 nan 8.190 nan 0.000 0.424 48 R N 2.217 122.692 120.500 -0.042 0.000 2.574 48 R HA 0.390 4.729 4.340 -0.002 0.000 0.288 48 R C -1.689 174.602 176.300 -0.015 0.000 1.004 48 R CA -0.559 55.526 56.100 -0.024 0.000 0.895 48 R CB 2.026 32.319 30.300 -0.012 0.000 1.191 48 R HN 0.818 nan 8.270 nan 0.000 0.444 49 D N 2.065 122.457 120.400 -0.013 0.000 2.359 49 D HA 0.062 4.700 4.640 -0.002 0.000 0.230 49 D C 0.817 177.130 176.300 0.022 0.000 1.118 49 D CA -0.028 53.975 54.000 0.005 0.000 0.844 49 D CB 0.650 41.445 40.800 -0.009 0.000 1.059 49 D HN 0.521 nan 8.370 nan 0.000 0.493 50 H N 3.682 122.731 119.070 -0.035 0.000 2.546 50 H HA 0.097 4.652 4.556 -0.003 0.000 0.277 50 H C 0.685 175.988 175.328 -0.041 0.000 1.004 50 H CA 1.362 57.389 56.048 -0.035 0.000 1.231 50 H CB 0.234 29.978 29.762 -0.031 0.000 1.382 50 H HN 0.690 nan 8.280 nan 0.000 0.580 51 G N 1.128 109.985 108.800 0.094 0.000 2.758 51 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.686 51 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.686 51 G C -1.179 173.769 174.900 0.080 0.000 1.389 51 G CA -0.167 44.962 45.100 0.047 0.000 0.845 51 G HN 0.398 nan 8.290 nan 0.000 0.572 52 D N 1.104 121.512 120.400 0.012 0.000 2.317 52 D HA 0.333 4.971 4.640 -0.002 0.000 0.252 52 D C 1.388 177.613 176.300 -0.126 0.000 1.174 52 D CA -0.010 53.972 54.000 -0.031 0.000 0.866 52 D CB 0.937 41.725 40.800 -0.021 0.000 1.127 52 D HN 0.502 nan 8.370 nan 0.000 0.467 53 L N 1.057 122.137 121.223 -0.238 0.000 2.506 53 L HA 0.153 4.492 4.340 -0.002 0.000 0.281 53 L C 0.872 177.314 176.870 -0.713 0.000 1.228 53 L CA -0.205 54.359 54.840 -0.459 0.000 0.850 53 L CB 0.112 41.807 42.059 -0.606 0.000 1.110 53 L HN 0.334 nan 8.230 nan 0.000 0.496 54 A N 3.730 126.248 122.820 -0.504 0.000 2.280 54 A HA 0.582 4.901 4.320 -0.002 0.000 0.320 54 A C -0.703 176.681 177.584 -0.333 0.000 1.366 54 A CA -0.451 51.372 52.037 -0.357 0.000 0.938 54 A CB -0.279 18.626 19.000 -0.158 0.000 1.157 54 A HN 0.437 nan 8.150 nan 0.000 0.536 55 F N 2.856 122.821 119.950 0.024 0.000 2.444 55 F HA 0.341 4.866 4.527 -0.003 0.000 0.360 55 F C 0.826 176.645 175.800 0.033 0.000 1.106 55 F CA -0.727 57.279 58.000 0.009 0.000 1.170 55 F CB 0.952 39.990 39.000 0.063 0.000 1.113 55 F HN 0.428 nan 8.300 nan 0.000 0.521 56 V N 0.624 120.637 119.914 0.164 0.000 2.470 56 V HA 0.212 4.330 4.120 -0.002 0.000 0.276 56 V C 0.180 176.346 176.094 0.120 0.000 1.040 56 V CA -0.723 61.638 62.300 0.102 0.000 1.008 56 V CB 0.640 32.489 31.823 0.042 0.000 0.990 56 V HN 0.568 nan 8.190 nan 0.000 0.477 57 D N 3.850 124.322 120.400 0.120 0.000 2.317 57 D HA 0.267 4.906 4.640 -0.002 0.000 0.252 57 D C -0.030 176.319 176.300 0.081 0.000 1.174 57 D CA 0.032 54.103 54.000 0.119 0.000 0.866 57 D CB 1.924 42.789 40.800 0.108 0.000 1.127 57 D HN 0.552 nan 8.370 nan 0.000 0.467 58 V N 6.368 126.331 119.914 0.081 0.000 2.585 58 V HA -0.002 4.116 4.120 -0.002 0.000 0.296 58 V C -1.170 174.962 176.094 0.062 0.000 1.035 58 V CA -0.949 61.389 62.300 0.064 0.000 1.084 58 V CB 0.860 32.724 31.823 0.069 0.000 0.953 58 V HN 0.542 nan 8.190 nan 0.000 0.483 59 P HA -0.139 nan 4.420 nan 0.000 0.213 59 P C 0.716 178.046 177.300 0.050 0.000 1.090 59 P CA 0.632 63.760 63.100 0.046 0.000 0.875 59 P CB 0.037 31.760 31.700 0.039 0.000 0.553 60 N N -0.037 118.692 118.700 0.049 0.000 2.926 60 N HA -0.036 4.702 4.740 -0.002 0.000 0.284 60 N C -0.517 175.032 175.510 0.065 0.000 1.303 60 N CA 0.001 53.081 53.050 0.052 0.000 1.062 60 N CB -1.344 37.171 38.487 0.047 0.000 1.389 60 N HN 0.079 nan 8.380 nan 0.000 0.538 61 D N 0.316 120.760 120.400 0.072 0.000 2.598 61 D HA -0.060 4.579 4.640 -0.002 0.000 0.231 61 D C -0.372 175.987 176.300 0.098 0.000 1.127 61 D CA -0.075 53.980 54.000 0.091 0.000 1.126 61 D CB -0.421 40.438 40.800 0.098 0.000 1.124 61 D HN 0.336 nan 8.370 nan 0.000 0.485 62 S N 2.595 118.354 115.700 0.099 0.000 2.564 62 S HA 0.382 4.851 4.470 -0.002 0.000 0.278 62 S C -2.178 172.502 174.600 0.134 0.000 1.333 62 S CA -1.344 56.915 58.200 0.099 0.000 1.048 62 S CB 1.082 64.335 63.200 0.087 0.000 0.900 62 S HN 0.188 nan 8.310 nan 0.000 0.505 63 P HA 0.053 nan 4.420 nan 0.000 0.267 63 P C -0.871 176.553 177.300 0.207 0.000 1.195 63 P CA 0.010 63.198 63.100 0.147 0.000 0.773 63 P CB 0.157 31.911 31.700 0.090 0.000 0.837 64 F N 3.399 123.391 119.950 0.069 0.000 2.303 64 F HA 0.193 4.718 4.527 -0.002 0.000 0.368 64 F C 1.307 177.138 175.800 0.052 0.000 1.105 64 F CA 0.215 58.257 58.000 0.070 0.000 1.153 64 F CB -0.225 38.831 39.000 0.093 0.000 1.362 64 F HN 0.507 nan 8.300 nan 0.000 0.511 65 Q N 2.717 122.324 119.800 -0.322 0.000 2.171 65 Q HA -0.356 3.982 4.340 -0.002 0.000 0.177 65 Q C 0.969 176.901 176.000 -0.114 0.000 2.915 65 Q CA 2.579 58.205 55.803 -0.296 0.000 0.195 65 Q CB -1.379 27.080 28.738 -0.465 0.000 0.201 65 Q HN 0.780 nan 8.270 nan 0.000 0.378 66 I N -0.944 119.594 120.570 -0.053 0.000 4.738 66 I HA 0.118 4.287 4.170 -0.002 0.000 0.315 66 I C -0.076 176.071 176.117 0.049 0.000 1.214 66 I CA 0.100 61.398 61.300 -0.003 0.000 1.337 66 I CB 1.401 39.394 38.000 -0.012 0.000 1.433 66 I HN 0.030 nan 8.210 nan 0.000 0.472 67 V N 4.296 124.270 119.914 0.100 0.000 2.617 67 V HA -0.007 4.112 4.120 -0.002 0.000 0.304 67 V C 0.064 176.241 176.094 0.138 0.000 1.040 67 V CA 0.424 62.806 62.300 0.137 0.000 1.149 67 V CB -0.001 31.951 31.823 0.215 0.000 0.914 67 V HN 0.197 nan 8.190 nan 0.000 0.487 68 K N 4.069 124.530 120.400 0.102 0.000 2.123 68 K HA 0.395 4.713 4.320 -0.002 0.000 0.259 68 K C 0.269 176.936 176.600 0.112 0.000 0.960 68 K CA -0.761 55.581 56.287 0.091 0.000 0.872 68 K CB 0.698 33.224 32.500 0.045 0.000 1.079 68 K HN 0.735 nan 8.250 nan 0.000 0.440 69 N N 0.473 119.243 118.700 0.117 0.000 2.725 69 N HA -0.137 4.602 4.740 -0.002 0.000 0.251 69 N C -2.358 173.280 175.510 0.215 0.000 1.031 69 N CA 0.206 53.341 53.050 0.141 0.000 0.720 69 N CB -1.413 37.138 38.487 0.106 0.000 0.930 69 N HN 0.461 nan 8.380 nan 0.000 0.543 70 P HA -0.165 nan 4.420 nan 0.000 0.212 70 P C 1.554 179.099 177.300 0.408 0.000 1.178 70 P CA 1.510 64.811 63.100 0.336 0.000 0.915 70 P CB 0.138 31.990 31.700 0.253 0.000 0.788 71 R N -0.490 120.155 120.500 0.242 0.000 2.083 71 R HA -0.085 4.254 4.340 -0.002 0.000 0.237 71 R C 2.484 178.839 176.300 0.091 0.000 1.137 71 R CA 1.884 58.071 56.100 0.145 0.000 0.951 71 R CB -1.280 29.085 30.300 0.108 0.000 0.851 71 R HN 0.174 nan 8.270 nan 0.000 0.434 72 S N 0.466 116.250 115.700 0.140 0.000 2.359 72 S HA -0.129 4.339 4.470 -0.002 0.000 0.224 72 S C 2.168 176.877 174.600 0.180 0.000 1.035 72 S CA 1.496 59.795 58.200 0.165 0.000 1.018 72 S CB -0.252 63.078 63.200 0.216 0.000 0.876 72 S HN 0.085 nan 8.310 nan 0.000 0.448 73 V N 1.516 121.593 119.914 0.273 0.000 2.270 73 V HA -0.095 4.024 4.120 -0.002 0.000 0.245 73 V C 2.615 178.579 176.094 -0.216 0.000 1.043 73 V CA 1.920 64.359 62.300 0.231 0.000 1.014 73 V CB -1.470 30.625 31.823 0.454 0.000 0.645 73 V HN 0.589 nan 8.190 nan 0.000 0.447 74 G N -0.413 108.122 108.800 -0.442 0.000 2.625 74 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.214 74 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.214 74 G C 1.533 176.125 174.900 -0.513 0.000 1.132 74 G CA 0.991 45.444 45.100 -1.078 0.000 0.782 74 G HN 0.484 nan 8.290 nan 0.000 0.538 75 K N 0.852 121.025 120.400 -0.380 0.000 2.168 75 K HA 0.384 4.703 4.320 -0.002 0.000 0.201 75 K C 2.592 178.972 176.600 -0.366 0.000 1.049 75 K CA 1.131 57.217 56.287 -0.335 0.000 0.974 75 K CB -0.538 31.860 32.500 -0.170 0.000 0.792 75 K HN 0.027 nan 8.250 nan 0.000 0.463 76 A N 1.268 123.795 122.820 -0.488 0.000 1.972 76 A HA -0.149 4.169 4.320 -0.002 0.000 0.219 76 A C 1.898 179.165 177.584 -0.529 0.000 1.169 76 A CA 1.733 53.370 52.037 -0.666 0.000 0.635 76 A CB -0.693 17.089 19.000 -2.030 0.000 0.810 76 A HN 0.427 nan 8.150 nan 0.000 0.446 77 N N -0.633 117.750 118.700 -0.528 0.000 2.331 77 N HA -0.138 4.601 4.740 -0.002 0.000 0.180 77 N C 1.764 177.038 175.510 -0.393 0.000 1.019 77 N CA 1.321 54.198 53.050 -0.288 0.000 0.881 77 N CB -0.115 38.346 38.487 -0.044 0.000 0.972 77 N HN 0.780 nan 8.380 nan 0.000 0.435 78 E N 1.385 121.151 120.200 -0.722 0.000 2.015 78 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 78 E C 1.809 178.137 176.600 -0.452 0.000 0.991 78 E CA 1.086 56.903 56.400 -0.973 0.000 0.802 78 E CB 0.118 29.195 29.700 -1.038 0.000 0.759 78 E HN 0.348 nan 8.360 nan 0.000 0.447 79 Q N 0.205 119.841 119.800 -0.273 0.000 2.096 79 Q HA -0.235 4.103 4.340 -0.002 0.000 0.208 79 Q C 2.415 178.358 176.000 -0.094 0.000 0.993 79 Q CA 1.662 57.385 55.803 -0.134 0.000 0.862 79 Q CB -0.380 28.331 28.738 -0.045 0.000 0.915 79 Q HN 0.299 nan 8.270 nan 0.000 0.416 80 L N 0.810 122.012 121.223 -0.034 0.000 2.017 80 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 80 L C 2.281 179.132 176.870 -0.031 0.000 1.073 80 L CA 2.067 56.905 54.840 -0.003 0.000 0.745 80 L CB -0.766 41.340 42.059 0.078 0.000 0.894 80 L HN 0.169 nan 8.230 nan 0.000 0.432 81 A N -0.580 122.207 122.820 -0.055 0.000 1.972 81 A HA -0.081 4.238 4.320 -0.002 0.000 0.219 81 A C 2.390 179.971 177.584 -0.005 0.000 1.169 81 A CA 1.725 53.771 52.037 0.016 0.000 0.635 81 A CB -1.042 17.985 19.000 0.045 0.000 0.810 81 A HN 0.587 nan 8.150 nan 0.000 0.446 82 A N -0.914 121.859 122.820 -0.077 0.000 1.970 82 A HA 0.162 4.481 4.320 -0.002 0.000 0.216 82 A C 2.117 179.676 177.584 -0.041 0.000 1.170 82 A CA 1.368 53.372 52.037 -0.055 0.000 0.645 82 A CB -0.537 18.410 19.000 -0.089 0.000 0.816 82 A HN 0.325 nan 8.150 nan 0.000 0.447 83 V N -0.461 119.409 119.914 -0.073 0.000 2.548 83 V HA -0.159 3.960 4.120 -0.002 0.000 0.249 83 V C 2.506 178.534 176.094 -0.109 0.000 1.055 83 V CA 1.739 63.963 62.300 -0.128 0.000 1.065 83 V CB -0.311 31.356 31.823 -0.261 0.000 0.681 83 V HN 0.364 nan 8.190 nan 0.000 0.462 84 V N 0.288 120.173 119.914 -0.050 0.000 2.283 84 V HA -0.154 3.965 4.120 -0.002 0.000 0.243 84 V C 2.738 178.853 176.094 0.035 0.000 1.039 84 V CA 1.785 64.083 62.300 -0.004 0.000 1.016 84 V CB -1.113 30.745 31.823 0.057 0.000 0.650 84 V HN 0.519 nan 8.190 nan 0.000 0.449 85 A N -0.142 122.713 122.820 0.059 0.000 1.948 85 A HA -0.320 3.999 4.320 -0.002 0.000 0.220 85 A C 2.126 179.738 177.584 0.046 0.000 1.177 85 A CA 2.380 54.461 52.037 0.073 0.000 0.636 85 A CB -0.556 18.485 19.000 0.067 0.000 0.815 85 A HN 0.584 nan 8.150 nan 0.000 0.449 86 E N -0.171 120.045 120.200 0.026 0.000 2.023 86 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 86 E C 2.324 178.944 176.600 0.034 0.000 1.003 86 E CA 2.533 58.948 56.400 0.026 0.000 0.809 86 E CB -0.536 29.178 29.700 0.023 0.000 0.755 86 E HN 0.724 nan 8.360 nan 0.000 0.449 87 T N -1.331 113.239 114.554 0.027 0.000 2.788 87 T HA -0.169 4.180 4.350 -0.002 0.000 0.268 87 T C 1.795 176.526 174.700 0.051 0.000 1.044 87 T CA 1.128 63.248 62.100 0.034 0.000 1.139 87 T CB -0.306 68.568 68.868 0.011 0.000 0.867 87 T HN 0.034 nan 8.240 nan 0.000 0.454 88 Q N 1.320 121.159 119.800 0.065 0.000 2.181 88 Q HA -0.035 4.304 4.340 -0.002 0.000 0.205 88 Q C 2.300 178.367 176.000 0.111 0.000 0.980 88 Q CA 1.440 57.321 55.803 0.129 0.000 0.862 88 Q CB -0.252 28.607 28.738 0.201 0.000 0.905 88 Q HN 0.673 nan 8.270 nan 0.000 0.429 89 K N 0.295 120.729 120.400 0.056 0.000 2.167 89 K HA 0.011 4.329 4.320 -0.002 0.000 0.203 89 K C 1.358 177.983 176.600 0.042 0.000 1.052 89 K CA 0.441 56.745 56.287 0.028 0.000 0.956 89 K CB 0.071 32.579 32.500 0.013 0.000 0.735 89 K HN 0.149 nan 8.250 nan 0.000 0.451 90 N N 0.898 119.627 118.700 0.048 0.000 2.567 90 N HA -0.041 4.698 4.740 -0.002 0.000 0.195 90 N C 0.461 176.005 175.510 0.056 0.000 1.242 90 N CA 0.910 53.987 53.050 0.045 0.000 0.884 90 N CB 0.423 38.935 38.487 0.041 0.000 1.007 90 N HN 0.354 nan 8.380 nan 0.000 0.450 91 G N 1.513 110.361 108.800 0.079 0.000 2.295 91 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.287 91 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.287 91 G C 0.217 175.170 174.900 0.089 0.000 1.055 91 G CA 0.948 46.106 45.100 0.097 0.000 0.922 91 G HN 0.501 nan 8.290 nan 0.000 0.503 92 T N -2.212 112.392 114.554 0.083 0.000 2.908 92 T HA 0.737 5.086 4.350 -0.002 0.000 0.290 92 T C 0.205 174.935 174.700 0.050 0.000 1.034 92 T CA -1.122 61.014 62.100 0.061 0.000 1.010 92 T CB 2.175 71.065 68.868 0.036 0.000 1.068 92 T HN 0.495 nan 8.240 nan 0.000 0.481 93 I N 3.484 124.075 120.570 0.035 0.000 2.352 93 I HA 0.248 4.417 4.170 -0.002 0.000 0.290 93 I C 0.909 177.008 176.117 -0.030 0.000 1.036 93 I CA -0.590 60.722 61.300 0.019 0.000 1.336 93 I CB 1.174 39.223 38.000 0.080 0.000 1.407 93 I HN 0.856 nan 8.210 nan 0.000 0.497 94 S N 6.112 121.775 115.700 -0.061 0.000 2.523 94 S HA 0.506 4.975 4.470 -0.002 0.000 0.275 94 S C -0.384 174.199 174.600 -0.028 0.000 1.281 94 S CA -0.711 57.455 58.200 -0.056 0.000 1.050 94 S CB 1.537 64.694 63.200 -0.071 0.000 0.937 94 S HN 0.352 nan 8.310 nan 0.000 0.492 95 V N 4.111 124.014 119.914 -0.018 0.000 2.327 95 V HA 0.254 4.372 4.120 -0.002 0.000 0.272 95 V C -0.338 175.762 176.094 0.010 0.000 1.019 95 V CA -0.789 61.519 62.300 0.012 0.000 0.814 95 V CB 1.131 32.961 31.823 0.012 0.000 1.040 95 V HN 0.855 nan 8.190 nan 0.000 0.440 96 V N 6.406 126.335 119.914 0.026 0.000 2.455 96 V HA 0.312 4.430 4.120 -0.002 0.000 0.273 96 V C 0.146 176.266 176.094 0.045 0.000 1.045 96 V CA -0.107 62.219 62.300 0.043 0.000 0.976 96 V CB 1.177 33.046 31.823 0.078 0.000 0.993 96 V HN 0.611 nan 8.190 nan 0.000 0.475 97 L N 5.938 127.190 121.223 0.048 0.000 2.277 97 L HA 0.752 5.090 4.340 -0.002 0.000 0.284 97 L C 0.720 177.638 176.870 0.080 0.000 1.028 97 L CA 0.078 54.946 54.840 0.047 0.000 0.835 97 L CB 0.916 42.995 42.059 0.035 0.000 1.215 97 L HN 0.799 nan 8.230 nan 0.000 0.425 98 G N 1.426 110.278 108.800 0.086 0.000 3.195 98 G HA2 0.683 4.641 3.960 -0.002 0.000 0.217 98 G HA3 0.683 4.641 3.960 -0.002 0.000 0.217 98 G C -0.074 174.897 174.900 0.117 0.000 1.166 98 G CA 0.205 45.384 45.100 0.131 0.000 0.812 98 G HN 0.540 nan 8.290 nan 0.000 0.617 99 G N -0.427 108.462 108.800 0.149 0.000 3.198 99 G HA2 0.430 4.389 3.960 -0.002 0.000 0.203 99 G HA3 0.430 4.389 3.960 -0.002 0.000 0.203 99 G C -0.135 174.838 174.900 0.122 0.000 1.950 99 G CA 0.653 45.825 45.100 0.121 0.000 0.798 99 G HN 0.846 nan 8.290 nan 0.000 0.720 100 D N -1.851 118.635 120.400 0.143 0.000 2.368 100 D HA 0.058 4.696 4.640 -0.002 0.000 0.240 100 D C 0.697 177.157 176.300 0.268 0.000 1.169 100 D CA -0.143 53.976 54.000 0.199 0.000 0.906 100 D CB 0.575 41.484 40.800 0.182 0.000 1.187 100 D HN 0.498 nan 8.370 nan 0.000 0.435 101 H N -0.844 118.344 119.070 0.197 0.000 2.563 101 H HA -0.051 4.504 4.556 -0.002 0.000 0.272 101 H C 1.496 176.964 175.328 0.233 0.000 1.005 101 H CA 0.359 56.511 56.048 0.172 0.000 1.171 101 H CB 0.407 30.260 29.762 0.152 0.000 1.351 101 H HN 0.512 nan 8.280 nan 0.000 0.602 102 S N -0.095 115.826 115.700 0.369 0.000 2.402 102 S HA -0.143 4.325 4.470 -0.002 0.000 0.229 102 S C 1.899 176.648 174.600 0.248 0.000 1.021 102 S CA 0.537 58.909 58.200 0.287 0.000 0.974 102 S CB -0.084 63.288 63.200 0.286 0.000 0.800 102 S HN 0.318 nan 8.310 nan 0.000 0.484 103 M N 1.725 121.471 119.600 0.243 0.000 2.706 103 M HA 0.190 4.669 4.480 -0.002 0.000 0.251 103 M C 2.179 178.608 176.300 0.215 0.000 1.070 103 M CA 0.683 56.077 55.300 0.157 0.000 1.073 103 M CB -1.880 30.799 32.600 0.131 0.000 1.449 103 M HN 0.591 nan 8.290 nan 0.000 0.531 104 A N 0.217 123.217 122.820 0.300 0.000 2.066 104 A HA -0.033 4.286 4.320 -0.002 0.000 0.218 104 A C 2.221 179.969 177.584 0.274 0.000 1.157 104 A CA 0.670 52.899 52.037 0.320 0.000 0.670 104 A CB -0.553 18.653 19.000 0.343 0.000 0.804 104 A HN 0.450 nan 8.150 nan 0.000 0.453 105 I N -0.317 120.402 120.570 0.250 0.000 2.142 105 I HA -0.223 3.945 4.170 -0.002 0.000 0.240 105 I C 2.715 178.995 176.117 0.272 0.000 1.078 105 I CA 1.363 62.800 61.300 0.228 0.000 1.343 105 I CB -0.623 37.506 38.000 0.215 0.000 1.046 105 I HN 0.389 nan 8.210 nan 0.000 0.405 106 G N -0.593 108.370 108.800 0.272 0.000 2.404 106 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.215 106 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.215 106 G C 1.768 176.800 174.900 0.220 0.000 1.174 106 G CA 0.937 46.203 45.100 0.277 0.000 0.780 106 G HN 0.367 nan 8.290 nan 0.000 0.537 107 S N 0.157 115.978 115.700 0.201 0.000 2.353 107 S HA -0.072 4.397 4.470 -0.002 0.000 0.222 107 S C 2.409 177.147 174.600 0.231 0.000 1.035 107 S CA 1.253 59.587 58.200 0.224 0.000 1.025 107 S CB -0.285 63.081 63.200 0.278 0.000 0.902 107 S HN 0.346 nan 8.310 nan 0.000 0.440 108 I N 0.600 121.248 120.570 0.131 0.000 2.233 108 I HA -0.103 4.066 4.170 -0.002 0.000 0.243 108 I C 2.660 178.821 176.117 0.073 0.000 1.093 108 I CA 0.945 62.212 61.300 -0.054 0.000 1.380 108 I CB -0.536 37.395 38.000 -0.116 0.000 1.067 108 I HN 0.281 nan 8.210 nan 0.000 0.413 109 S N 0.854 116.636 115.700 0.137 0.000 2.353 109 S HA -0.167 4.302 4.470 -0.002 0.000 0.222 109 S C 2.087 176.802 174.600 0.192 0.000 1.035 109 S CA 1.678 59.969 58.200 0.153 0.000 1.025 109 S CB -0.744 62.584 63.200 0.213 0.000 0.902 109 S HN 0.643 nan 8.310 nan 0.000 0.440 110 G N -0.109 108.830 108.800 0.231 0.000 2.408 110 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.217 110 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.217 110 G C 1.152 176.187 174.900 0.225 0.000 1.150 110 G CA 0.951 46.169 45.100 0.198 0.000 0.776 110 G HN 0.688 nan 8.290 nan 0.000 0.542 111 H N 0.395 119.541 119.070 0.126 0.000 2.357 111 H HA 0.105 4.659 4.556 -0.002 0.000 0.301 111 H C 2.734 178.154 175.328 0.154 0.000 1.082 111 H CA 0.814 56.960 56.048 0.164 0.000 1.342 111 H CB 0.153 30.036 29.762 0.202 0.000 1.389 111 H HN 0.343 nan 8.280 nan 0.000 0.511 112 A N 1.006 123.895 122.820 0.116 0.000 2.014 112 A HA -0.087 4.231 4.320 -0.002 0.000 0.218 112 A C 2.365 179.982 177.584 0.055 0.000 1.163 112 A CA 0.704 52.752 52.037 0.018 0.000 0.652 112 A CB -0.314 18.682 19.000 -0.006 0.000 0.808 112 A HN 0.425 nan 8.150 nan 0.000 0.449 113 R N -0.721 119.833 120.500 0.089 0.000 2.096 113 R HA -0.081 4.258 4.340 -0.002 0.000 0.235 113 R C 1.790 178.109 176.300 0.031 0.000 1.127 113 R CA 1.591 57.732 56.100 0.068 0.000 0.968 113 R CB -0.309 30.046 30.300 0.092 0.000 0.861 113 R HN 0.420 nan 8.270 nan 0.000 0.440 114 V N -0.995 118.941 119.914 0.037 0.000 2.599 114 V HA -0.070 4.049 4.120 -0.002 0.000 0.245 114 V C 0.174 176.110 176.094 -0.263 0.000 1.046 114 V CA 1.119 63.363 62.300 -0.094 0.000 1.065 114 V CB -0.205 31.578 31.823 -0.065 0.000 0.703 114 V HN 0.294 nan 8.190 nan 0.000 0.464 115 H N 0.588 119.698 119.070 0.067 0.000 2.423 115 H HA 0.260 4.815 4.556 -0.002 0.000 0.237 115 H C -1.943 173.351 175.328 -0.055 0.000 1.391 115 H CA -1.404 54.649 56.048 0.008 0.000 1.453 115 H CB 1.108 30.874 29.762 0.006 0.000 1.484 115 H HN 0.153 nan 8.280 nan 0.000 0.505 116 P HA -0.130 nan 4.420 nan 0.000 0.234 116 P C 0.468 177.774 177.300 0.009 0.000 1.167 116 P CA 0.939 64.048 63.100 0.016 0.000 0.763 116 P CB 0.484 32.190 31.700 0.010 0.000 0.835 117 D N -0.383 120.036 120.400 0.030 0.000 2.342 117 D HA 0.029 4.668 4.640 -0.002 0.000 0.221 117 D C 0.867 177.166 176.300 -0.002 0.000 1.101 117 D CA -0.298 53.711 54.000 0.015 0.000 0.837 117 D CB -0.567 40.250 40.800 0.028 0.000 0.938 117 D HN 0.115 nan 8.370 nan 0.000 0.508 118 L N 0.754 121.961 121.223 -0.027 0.000 2.472 118 L HA 0.409 4.747 4.340 -0.002 0.000 0.260 118 L C 0.338 177.198 176.870 -0.017 0.000 1.209 118 L CA -1.452 53.354 54.840 -0.056 0.000 0.817 118 L CB 0.275 42.218 42.059 -0.193 0.000 1.106 118 L HN 0.177 nan 8.230 nan 0.000 0.479 119 C N -0.667 118.650 119.300 0.027 0.000 2.630 119 C HA 0.979 5.437 4.460 -0.002 0.000 0.346 119 C C -0.135 174.933 174.990 0.130 0.000 1.245 119 C CA -0.887 58.171 59.018 0.066 0.000 1.804 119 C CB 1.171 28.959 27.740 0.080 0.000 2.279 119 C HN 0.804 nan 8.230 nan 0.000 0.498 120 V N 1.406 121.408 119.914 0.147 0.000 2.638 120 V HA 0.511 4.630 4.120 -0.002 0.000 0.306 120 V C -0.479 175.744 176.094 0.215 0.000 1.052 120 V CA -0.294 62.140 62.300 0.222 0.000 0.885 120 V CB 1.546 33.500 31.823 0.217 0.000 0.999 120 V HN 0.833 nan 8.190 nan 0.000 0.424 121 I N 4.051 124.774 120.570 0.254 0.000 2.355 121 I HA 0.332 4.501 4.170 -0.002 0.000 0.288 121 I C -0.946 175.335 176.117 0.274 0.000 0.999 121 I CA -0.235 61.198 61.300 0.222 0.000 1.163 121 I CB 1.423 39.535 38.000 0.187 0.000 1.316 121 I HN 0.661 nan 8.210 nan 0.000 0.454 122 W N 8.223 129.546 121.300 0.038 0.000 2.299 122 W HA 0.457 5.116 4.660 -0.002 0.000 0.319 122 W C -1.432 175.143 176.519 0.092 0.000 1.008 122 W CA -0.552 56.847 57.345 0.090 0.000 1.384 122 W CB 1.523 31.000 29.460 0.029 0.000 1.220 122 W HN 0.089 nan 8.180 nan 0.000 0.402 123 V N 6.994 126.884 119.914 -0.039 0.000 2.408 123 V HA 0.250 4.369 4.120 -0.002 0.000 0.267 123 V C -0.031 175.951 176.094 -0.187 0.000 1.047 123 V CA 0.380 62.527 62.300 -0.256 0.000 0.937 123 V CB 1.015 32.259 31.823 -0.964 0.000 0.999 123 V HN 0.458 nan 8.190 nan 0.000 0.472 124 D N 3.247 123.686 120.400 0.065 0.000 2.683 124 D HA 0.447 5.086 4.640 -0.002 0.000 0.246 124 D C 0.314 176.663 176.300 0.082 0.000 1.238 124 D CA 0.014 54.107 54.000 0.155 0.000 0.759 124 D CB 2.378 43.472 40.800 0.490 0.000 1.349 124 D HN 0.395 nan 8.370 nan 0.000 0.426 125 A N 1.132 123.936 122.820 -0.027 0.000 2.132 125 A HA 0.156 4.474 4.320 -0.002 0.000 0.213 125 A C 0.201 177.526 177.584 -0.431 0.000 1.154 125 A CA 0.958 52.837 52.037 -0.265 0.000 0.753 125 A CB -0.310 18.443 19.000 -0.411 0.000 0.826 125 A HN 0.532 nan 8.150 nan 0.000 0.469 126 H N -2.360 116.746 119.070 0.059 0.000 2.670 126 H HA 0.427 4.981 4.556 -0.002 0.000 0.361 126 H C 1.274 176.571 175.328 -0.052 0.000 1.169 126 H CA 0.074 56.119 56.048 -0.005 0.000 1.198 126 H CB 1.263 31.034 29.762 0.015 0.000 1.700 126 H HN 0.111 nan 8.280 nan 0.000 0.542 127 T N -2.701 111.763 114.554 -0.149 0.000 3.014 127 T HA -0.043 4.306 4.350 -0.002 0.000 0.263 127 T C 0.251 174.806 174.700 -0.242 0.000 1.078 127 T CA 0.591 62.361 62.100 -0.549 0.000 1.135 127 T CB -0.231 68.265 68.868 -0.620 0.000 0.895 127 T HN 0.686 nan 8.240 nan 0.000 0.480 128 D N 0.232 120.599 120.400 -0.056 0.000 2.811 128 D HA -0.141 4.497 4.640 -0.002 0.000 0.231 128 D C -0.025 176.208 176.300 -0.112 0.000 1.157 128 D CA 0.442 54.429 54.000 -0.022 0.000 0.716 128 D CB -1.667 39.235 40.800 0.170 0.000 1.077 128 D HN 0.609 nan 8.370 nan 0.000 0.428 129 I N -0.979 119.507 120.570 -0.140 0.000 3.531 129 I HA 0.317 4.486 4.170 -0.002 0.000 0.341 129 I C 0.236 176.270 176.117 -0.139 0.000 1.550 129 I CA -0.246 60.969 61.300 -0.142 0.000 1.087 129 I CB -0.045 37.878 38.000 -0.128 0.000 1.408 129 I HN 0.091 nan 8.210 nan 0.000 0.484 130 A N 1.302 124.048 122.820 -0.123 0.000 2.366 130 A HA 0.501 4.819 4.320 -0.002 0.000 0.272 130 A C 0.569 178.005 177.584 -0.246 0.000 1.135 130 A CA -0.129 51.827 52.037 -0.134 0.000 0.804 130 A CB 0.153 19.104 19.000 -0.080 0.000 1.064 130 A HN 0.505 nan 8.150 nan 0.000 0.499 131 T N 0.635 114.999 114.554 -0.317 0.000 2.909 131 T HA 0.412 4.761 4.350 -0.002 0.000 0.289 131 T C -2.026 172.415 174.700 -0.432 0.000 1.005 131 T CA -1.633 60.088 62.100 -0.632 0.000 1.084 131 T CB 0.952 69.511 68.868 -0.515 0.000 0.975 131 T HN 0.297 nan 8.240 nan 0.000 0.509 132 P HA -0.005 nan 4.420 nan 0.000 0.225 132 P C 0.849 178.127 177.300 -0.037 0.000 1.141 132 P CA 0.869 63.884 63.100 -0.141 0.000 0.774 132 P CB -0.001 31.709 31.700 0.015 0.000 0.760 133 L N -2.612 118.575 121.223 -0.061 0.000 2.609 133 L HA 0.064 4.403 4.340 -0.002 0.000 0.230 133 L C 2.167 179.014 176.870 -0.038 0.000 1.064 133 L CA 1.192 56.020 54.840 -0.020 0.000 0.873 133 L CB -0.572 41.501 42.059 0.024 0.000 1.139 133 L HN 0.052 nan 8.230 nan 0.000 0.490 134 T N -4.339 110.179 114.554 -0.060 0.000 3.035 134 T HA -0.054 4.294 4.350 -0.002 0.000 0.259 134 T C 1.198 175.870 174.700 -0.046 0.000 1.078 134 T CA 0.277 62.348 62.100 -0.049 0.000 1.132 134 T CB -0.331 68.510 68.868 -0.046 0.000 0.900 134 T HN 0.073 nan 8.240 nan 0.000 0.480 135 T N 2.613 117.134 114.554 -0.055 0.000 2.939 135 T HA 0.086 4.434 4.350 -0.002 0.000 0.312 135 T C 1.194 175.883 174.700 -0.018 0.000 1.064 135 T CA 0.635 62.716 62.100 -0.033 0.000 1.136 135 T CB 0.351 69.205 68.868 -0.023 0.000 1.035 135 T HN 0.558 nan 8.240 nan 0.000 0.538 136 S N 1.557 117.253 115.700 -0.007 0.000 2.539 136 S HA 0.156 4.625 4.470 -0.002 0.000 0.221 136 S C 1.620 176.224 174.600 0.007 0.000 0.987 136 S CA 0.342 58.540 58.200 -0.004 0.000 0.929 136 S CB 0.212 63.409 63.200 -0.005 0.000 0.832 136 S HN 0.764 nan 8.310 nan 0.000 0.492 137 S N -0.024 115.687 115.700 0.018 0.000 2.741 137 S HA 0.562 5.030 4.470 -0.002 0.000 0.245 137 S C 1.667 176.284 174.600 0.029 0.000 1.083 137 S CA 0.586 58.802 58.200 0.027 0.000 0.873 137 S CB -0.239 62.991 63.200 0.050 0.000 0.814 137 S HN 1.437 nan 8.310 nan 0.000 0.476 138 G N 2.087 110.909 108.800 0.038 0.000 2.175 138 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.244 138 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.244 138 G C -0.379 174.558 174.900 0.062 0.000 0.982 138 G CA -0.031 45.097 45.100 0.047 0.000 0.641 138 G HN 0.541 nan 8.290 nan 0.000 0.527 139 N N 0.607 119.349 118.700 0.070 0.000 2.444 139 N HA 0.414 5.152 4.740 -0.002 0.000 0.271 139 N C 1.471 177.081 175.510 0.167 0.000 1.069 139 N CA -0.325 52.766 53.050 0.069 0.000 0.965 139 N CB 1.415 39.891 38.487 -0.018 0.000 1.092 139 N HN 0.163 nan 8.380 nan 0.000 0.476 140 L N 1.397 122.702 121.223 0.136 0.000 2.465 140 L HA -0.117 4.222 4.340 -0.002 0.000 0.224 140 L C 1.936 178.950 176.870 0.240 0.000 1.145 140 L CA 0.746 55.674 54.840 0.147 0.000 0.834 140 L CB -0.511 41.596 42.059 0.080 0.000 0.944 140 L HN 0.709 nan 8.230 nan 0.000 0.451 141 H N -2.225 116.899 119.070 0.089 0.000 2.561 141 H HA 0.024 4.578 4.556 -0.002 0.000 0.278 141 H C 1.509 176.908 175.328 0.119 0.000 1.014 141 H CA 0.463 56.588 56.048 0.129 0.000 1.211 141 H CB 0.003 29.832 29.762 0.111 0.000 1.365 141 H HN 0.198 nan 8.280 nan 0.000 0.594 142 G N 0.101 108.980 108.800 0.131 0.000 3.899 142 G HA2 0.141 4.100 3.960 -0.002 0.000 0.293 142 G HA3 0.141 4.100 3.960 -0.002 0.000 0.293 142 G C 0.387 175.305 174.900 0.031 0.000 1.054 142 G CA -0.327 44.751 45.100 -0.038 0.000 0.846 142 G HN 0.465 nan 8.290 nan 0.000 0.525 143 Q N -0.398 119.460 119.800 0.096 0.000 2.040 143 Q HA 0.075 4.413 4.340 -0.002 0.000 0.212 143 Q C -1.220 174.919 176.000 0.230 0.000 0.766 143 Q CA -0.543 55.335 55.803 0.124 0.000 0.967 143 Q CB 1.159 30.041 28.738 0.240 0.000 1.202 143 Q HN 0.268 nan 8.270 nan 0.000 0.446 144 P HA -0.210 nan 4.420 nan 0.000 0.217 144 P C 1.402 178.792 177.300 0.149 0.000 1.162 144 P CA 1.385 64.614 63.100 0.215 0.000 0.901 144 P CB 0.038 31.898 31.700 0.267 0.000 0.793 145 V N 0.296 120.159 119.914 -0.086 0.000 2.688 145 V HA -0.208 3.910 4.120 -0.002 0.000 0.256 145 V C 2.851 178.902 176.094 -0.072 0.000 1.084 145 V CA 1.940 64.114 62.300 -0.210 0.000 1.103 145 V CB -1.776 29.792 31.823 -0.425 0.000 0.688 145 V HN 0.153 nan 8.190 nan 0.000 0.480 146 A N -0.703 122.093 122.820 -0.041 0.000 1.968 146 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 146 A C 1.815 179.342 177.584 -0.095 0.000 1.169 146 A CA 1.225 53.162 52.037 -0.166 0.000 0.638 146 A CB -0.479 18.252 19.000 -0.448 0.000 0.812 146 A HN 0.506 nan 8.150 nan 0.000 0.446 147 F N -0.846 119.101 119.950 -0.005 0.000 2.765 147 F HA 0.284 4.810 4.527 -0.002 0.000 0.302 147 F C 1.578 177.394 175.800 0.027 0.000 1.111 147 F CA 0.323 58.373 58.000 0.085 0.000 1.359 147 F CB 0.081 39.116 39.000 0.058 0.000 1.097 147 F HN 0.078 nan 8.300 nan 0.000 0.577 148 L N -1.114 120.205 121.223 0.159 0.000 2.500 148 L HA 0.190 4.528 4.340 -0.002 0.000 0.219 148 L C 0.653 177.533 176.870 0.017 0.000 1.057 148 L CA 0.108 54.989 54.840 0.068 0.000 0.854 148 L CB 0.144 42.236 42.059 0.055 0.000 1.078 148 L HN -0.096 nan 8.230 nan 0.000 0.480 149 L N 0.790 122.015 121.223 0.004 0.000 2.416 149 L HA 0.022 4.360 4.340 -0.002 0.000 0.272 149 L C 1.218 178.082 176.870 -0.009 0.000 1.161 149 L CA 0.197 55.028 54.840 -0.015 0.000 0.845 149 L CB 0.947 42.990 42.059 -0.027 0.000 1.119 149 L HN 0.113 nan 8.230 nan 0.000 0.464 150 K N 1.546 121.934 120.400 -0.020 0.000 2.228 150 K HA -0.101 4.217 4.320 -0.002 0.000 0.202 150 K C 1.215 177.797 176.600 -0.031 0.000 1.051 150 K CA 0.918 57.188 56.287 -0.028 0.000 0.960 150 K CB 0.210 32.693 32.500 -0.027 0.000 0.743 150 K HN 0.515 nan 8.250 nan 0.000 0.458 151 E N 0.686 120.871 120.200 -0.025 0.000 2.435 151 E HA -0.003 4.346 4.350 -0.002 0.000 0.195 151 E C 1.365 177.957 176.600 -0.013 0.000 1.029 151 E CA 0.495 56.880 56.400 -0.025 0.000 0.865 151 E CB 0.123 29.806 29.700 -0.028 0.000 0.833 151 E HN 0.189 nan 8.360 nan 0.000 0.510 152 L N 0.178 121.407 121.223 0.011 0.000 2.529 152 L HA 0.130 4.468 4.340 -0.002 0.000 0.223 152 L C 1.032 177.922 176.870 0.034 0.000 1.113 152 L CA -0.049 54.843 54.840 0.087 0.000 0.861 152 L CB 0.059 42.206 42.059 0.147 0.000 1.012 152 L HN -0.032 nan 8.230 nan 0.000 0.461 153 K N 0.943 121.291 120.400 -0.086 0.000 2.416 153 K HA 0.214 4.533 4.320 -0.002 0.000 0.283 153 K C 0.807 177.257 176.600 -0.249 0.000 1.037 153 K CA 0.875 57.010 56.287 -0.253 0.000 0.995 153 K CB 0.386 32.785 32.500 -0.168 0.000 0.938 153 K HN 0.183 nan 8.250 nan 0.000 0.475 154 G N 3.590 112.161 108.800 -0.383 0.000 2.130 154 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.216 154 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.216 154 G C 0.268 175.063 174.900 -0.175 0.000 0.999 154 G CA -0.033 44.922 45.100 -0.242 0.000 0.686 154 G HN 0.633 nan 8.290 nan 0.000 0.515 155 K N -0.968 119.304 120.400 -0.215 0.000 2.440 155 K HA 0.364 4.683 4.320 -0.002 0.000 0.207 155 K C 0.216 176.915 176.600 0.166 0.000 1.112 155 K CA 0.592 56.898 56.287 0.032 0.000 1.036 155 K CB 0.767 33.370 32.500 0.172 0.000 0.935 155 K HN 0.821 nan 8.250 nan 0.000 0.564 156 F N -0.271 119.631 119.950 -0.080 0.000 2.641 156 F HA 0.557 5.083 4.527 -0.002 0.000 0.308 156 F C -3.022 172.766 175.800 -0.020 0.000 1.105 156 F CA -3.065 54.900 58.000 -0.059 0.000 0.964 156 F CB -0.137 38.794 39.000 -0.116 0.000 1.294 156 F HN -0.295 nan 8.300 nan 0.000 0.442 157 P HA 0.066 nan 4.420 nan 0.000 0.265 157 P C -0.543 176.840 177.300 0.137 0.000 1.187 157 P CA 0.182 63.410 63.100 0.212 0.000 0.766 157 P CB 0.513 32.482 31.700 0.448 0.000 0.820 158 D N 0.977 121.365 120.400 -0.021 0.000 2.478 158 D HA 0.019 4.658 4.640 -0.002 0.000 0.234 158 D C -0.109 175.991 176.300 -0.333 0.000 1.154 158 D CA 0.498 54.429 54.000 -0.115 0.000 0.874 158 D CB 0.610 41.363 40.800 -0.079 0.000 1.198 158 D HN -0.019 nan 8.370 nan 0.000 0.455 159 V N 3.830 123.601 119.914 -0.238 0.000 2.459 159 V HA 0.195 4.314 4.120 -0.002 0.000 0.295 159 V C -2.121 173.912 176.094 -0.102 0.000 1.029 159 V CA -1.839 60.180 62.300 -0.469 0.000 0.874 159 V CB 1.676 33.411 31.823 -0.147 0.000 0.985 159 V HN 0.364 nan 8.190 nan 0.000 0.438 160 P HA 0.114 nan 4.420 nan 0.000 0.247 160 P C 0.845 178.286 177.300 0.235 0.000 1.141 160 P CA 1.540 64.665 63.100 0.041 0.000 0.858 160 P CB -0.108 31.622 31.700 0.049 0.000 0.804 161 G N 1.784 110.721 108.800 0.228 0.000 2.148 161 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.203 161 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.203 161 G C 0.179 175.161 174.900 0.136 0.000 0.993 161 G CA -0.612 44.589 45.100 0.169 0.000 0.661 161 G HN 0.413 nan 8.290 nan 0.000 0.518 162 F N 1.284 121.345 119.950 0.184 0.000 2.791 162 F HA 0.265 4.790 4.527 -0.003 0.000 0.316 162 F C 1.990 177.714 175.800 -0.128 0.000 1.134 162 F CA 0.398 58.423 58.000 0.042 0.000 1.222 162 F CB 0.468 39.523 39.000 0.091 0.000 1.034 162 F HN 0.196 nan 8.300 nan 0.000 0.516 163 S N 0.423 116.224 115.700 0.168 0.000 2.383 163 S HA -0.181 4.287 4.470 -0.002 0.000 0.227 163 S C 2.030 176.656 174.600 0.043 0.000 1.026 163 S CA 1.055 59.310 58.200 0.091 0.000 0.981 163 S CB -0.944 62.331 63.200 0.124 0.000 0.818 163 S HN 0.628 nan 8.310 nan 0.000 0.472 164 W N 2.819 124.136 121.300 0.027 0.000 2.338 164 W HA 0.093 4.752 4.660 -0.003 0.000 0.304 164 W C 0.257 176.798 176.519 0.038 0.000 1.212 164 W CA 0.056 57.408 57.345 0.012 0.000 1.264 164 W CB -1.658 27.787 29.460 -0.025 0.000 1.142 164 W HN 0.012 nan 8.180 nan 0.000 0.512 165 V N 3.365 122.661 119.914 -1.029 0.000 2.644 165 V HA -0.021 4.097 4.120 -0.002 0.000 0.305 165 V C 0.388 176.308 176.094 -0.289 0.000 1.053 165 V CA 1.129 62.915 62.300 -0.857 0.000 1.186 165 V CB 0.182 31.513 31.823 -0.820 0.000 0.895 165 V HN 0.083 nan 8.190 nan 0.000 0.490 166 T N 6.953 121.407 114.554 -0.166 0.000 2.864 166 T HA 0.343 4.692 4.350 -0.002 0.000 0.299 166 T C -2.474 172.194 174.700 -0.054 0.000 1.011 166 T CA -1.142 60.914 62.100 -0.073 0.000 0.975 166 T CB 1.450 70.305 68.868 -0.021 0.000 0.962 166 T HN 0.483 nan 8.240 nan 0.000 0.448 167 P HA -0.038 nan 4.420 nan 0.000 0.249 167 P C 0.862 178.149 177.300 -0.022 0.000 1.140 167 P CA 0.076 63.159 63.100 -0.029 0.000 0.803 167 P CB -0.257 31.422 31.700 -0.035 0.000 0.745 168 C N 3.199 122.490 119.300 -0.016 0.000 2.926 168 C HA 0.404 4.862 4.460 -0.002 0.000 0.272 168 C C 0.929 175.909 174.990 -0.018 0.000 1.249 168 C CA -0.570 58.440 59.018 -0.013 0.000 1.691 168 C CB -1.446 26.291 27.740 -0.006 0.000 1.983 168 C HN 0.517 nan 8.230 nan 0.000 0.615 169 I N -1.508 119.051 120.570 -0.019 0.000 2.647 169 I HA 0.657 4.825 4.170 -0.002 0.000 0.295 169 I C -0.160 175.943 176.117 -0.023 0.000 1.078 169 I CA -0.288 60.999 61.300 -0.022 0.000 1.048 169 I CB 1.835 39.821 38.000 -0.025 0.000 1.239 169 I HN -0.023 nan 8.210 nan 0.000 0.421 170 S N 3.032 118.720 115.700 -0.021 0.000 2.607 170 S HA 0.659 5.128 4.470 -0.002 0.000 0.272 170 S C 1.141 175.732 174.600 -0.015 0.000 1.166 170 S CA 0.203 58.392 58.200 -0.019 0.000 1.021 170 S CB 1.341 64.530 63.200 -0.018 0.000 1.113 170 S HN 0.887 nan 8.310 nan 0.000 0.531 171 A N -0.001 122.816 122.820 -0.006 0.000 2.275 171 A HA 0.243 4.562 4.320 -0.002 0.000 0.212 171 A C 1.223 178.843 177.584 0.059 0.000 1.201 171 A CA 0.375 52.416 52.037 0.007 0.000 0.843 171 A CB -0.333 18.666 19.000 -0.003 0.000 0.873 171 A HN 0.758 nan 8.150 nan 0.000 0.492 172 K N -1.327 119.110 120.400 0.062 0.000 2.478 172 K HA 0.248 4.566 4.320 -0.002 0.000 0.205 172 K C -0.803 175.826 176.600 0.048 0.000 1.033 172 K CA -0.053 56.306 56.287 0.120 0.000 1.091 172 K CB 0.408 32.919 32.500 0.017 0.000 0.844 172 K HN 0.044 nan 8.250 nan 0.000 0.507 173 D N 1.008 121.441 120.400 0.056 0.000 2.433 173 D HA 0.175 4.813 4.640 -0.002 0.000 0.211 173 D C -0.070 176.276 176.300 0.075 0.000 1.114 173 D CA 0.001 54.023 54.000 0.037 0.000 0.837 173 D CB 0.997 41.798 40.800 0.003 0.000 0.984 173 D HN 0.338 nan 8.370 nan 0.000 0.505 174 I N 0.674 121.290 120.570 0.077 0.000 2.646 174 I HA 0.367 4.535 4.170 -0.002 0.000 0.299 174 I C -1.562 174.559 176.117 0.006 0.000 1.036 174 I CA -0.760 60.537 61.300 -0.004 0.000 1.074 174 I CB 2.397 40.278 38.000 -0.197 0.000 1.258 174 I HN -0.415 nan 8.210 nan 0.000 0.430 175 V N 6.947 126.859 119.914 -0.004 0.000 2.577 175 V HA 0.396 4.515 4.120 -0.002 0.000 0.303 175 V C -1.190 174.940 176.094 0.061 0.000 1.042 175 V CA -0.475 61.852 62.300 0.046 0.000 0.872 175 V CB 1.676 33.613 31.823 0.191 0.000 0.998 175 V HN 0.537 nan 8.190 nan 0.000 0.423 176 Y N 4.761 125.164 120.300 0.171 0.000 2.334 176 Y HA 0.694 5.243 4.550 -0.003 0.000 0.328 176 Y C 0.266 176.322 175.900 0.260 0.000 1.130 176 Y CA -0.817 57.409 58.100 0.209 0.000 1.163 176 Y CB 1.541 40.084 38.460 0.139 0.000 1.207 176 Y HN 0.415 nan 8.280 nan 0.000 0.471 177 I N 1.751 122.564 120.570 0.404 0.000 2.534 177 I HA 0.446 4.615 4.170 -0.002 0.000 0.286 177 I C 0.364 176.581 176.117 0.167 0.000 1.094 177 I CA -0.402 61.065 61.300 0.277 0.000 1.055 177 I CB 1.954 40.048 38.000 0.157 0.000 1.225 177 I HN 0.798 nan 8.210 nan 0.000 0.435 178 G N 5.161 114.049 108.800 0.147 0.000 2.205 178 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.180 178 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.180 178 G C 0.152 175.074 174.900 0.037 0.000 1.004 178 G CA -0.765 44.378 45.100 0.071 0.000 0.670 178 G HN 0.448 nan 8.290 nan 0.000 0.496 179 L N 0.648 121.897 121.223 0.042 0.000 2.573 179 L HA 0.253 4.592 4.340 -0.002 0.000 0.290 179 L C 1.729 178.563 176.870 -0.060 0.000 1.247 179 L CA 1.524 56.333 54.840 -0.052 0.000 0.876 179 L CB 0.236 42.233 42.059 -0.102 0.000 1.123 179 L HN 0.627 nan 8.230 nan 0.000 0.505 180 R N 0.445 120.876 120.500 -0.114 0.000 2.320 180 R HA 0.092 4.430 4.340 -0.002 0.000 0.218 180 R C -0.657 175.575 176.300 -0.114 0.000 0.694 180 R CA -0.288 55.755 56.100 -0.095 0.000 0.936 180 R CB 0.227 30.487 30.300 -0.067 0.000 1.574 180 R HN 0.579 nan 8.270 nan 0.000 0.463 181 D N 1.435 121.745 120.400 -0.149 0.000 2.823 181 D HA 0.205 4.844 4.640 -0.002 0.000 0.255 181 D C -1.331 174.937 176.300 -0.053 0.000 1.257 181 D CA -0.144 53.799 54.000 -0.095 0.000 0.803 181 D CB 1.609 42.357 40.800 -0.088 0.000 1.384 181 D HN 0.043 nan 8.370 nan 0.000 0.541 182 V N 2.333 122.196 119.914 -0.084 0.000 2.370 182 V HA 0.317 4.436 4.120 -0.002 0.000 0.283 182 V C 0.459 176.522 176.094 -0.051 0.000 1.023 182 V CA -0.898 61.355 62.300 -0.079 0.000 0.857 182 V CB 1.608 33.350 31.823 -0.135 0.000 0.985 182 V HN 0.246 nan 8.190 nan 0.000 0.443 183 D N 6.077 126.463 120.400 -0.023 0.000 2.378 183 D HA 0.133 4.771 4.640 -0.002 0.000 0.238 183 D C -1.383 174.918 176.300 0.001 0.000 1.180 183 D CA -1.422 52.569 54.000 -0.015 0.000 0.895 183 D CB 0.991 41.786 40.800 -0.009 0.000 1.192 183 D HN 0.242 nan 8.370 nan 0.000 0.438 184 P HA -0.137 nan 4.420 nan 0.000 0.215 184 P C 1.384 178.724 177.300 0.066 0.000 1.157 184 P CA 1.718 64.837 63.100 0.031 0.000 0.874 184 P CB 0.129 31.827 31.700 -0.003 0.000 0.790 185 G N -0.022 108.793 108.800 0.025 0.000 2.459 185 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.217 185 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.217 185 G C 1.440 176.376 174.900 0.061 0.000 1.183 185 G CA 0.941 46.061 45.100 0.033 0.000 0.776 185 G HN 0.293 nan 8.290 nan 0.000 0.552 186 E N -0.595 119.611 120.200 0.011 0.000 2.051 186 E HA -0.174 4.174 4.350 -0.002 0.000 0.192 186 E C 2.209 178.788 176.600 -0.036 0.000 0.991 186 E CA 0.870 57.248 56.400 -0.037 0.000 0.799 186 E CB -0.364 29.288 29.700 -0.081 0.000 0.748 186 E HN 0.586 nan 8.360 nan 0.000 0.449 187 H N -0.356 118.662 119.070 -0.088 0.000 2.421 187 H HA -0.186 4.369 4.556 -0.002 0.000 0.298 187 H C 1.969 177.273 175.328 -0.039 0.000 1.087 187 H CA 1.473 57.454 56.048 -0.112 0.000 1.330 187 H CB 0.039 29.744 29.762 -0.096 0.000 1.388 187 H HN 0.244 nan 8.280 nan 0.000 0.526 188 Y N 1.157 121.382 120.300 -0.125 0.000 2.163 188 Y HA -0.144 4.405 4.550 -0.002 0.000 0.288 188 Y C 2.458 178.267 175.900 -0.151 0.000 1.136 188 Y CA 1.510 59.528 58.100 -0.136 0.000 1.147 188 Y CB -0.522 37.905 38.460 -0.055 0.000 0.987 188 Y HN 0.101 nan 8.280 nan 0.000 0.509 189 I N 0.732 121.211 120.570 -0.152 0.000 2.142 189 I HA -0.316 3.853 4.170 -0.002 0.000 0.240 189 I C 2.582 178.558 176.117 -0.235 0.000 1.078 189 I CA 2.004 63.177 61.300 -0.211 0.000 1.343 189 I CB -0.745 37.204 38.000 -0.085 0.000 1.046 189 I HN 0.373 nan 8.210 nan 0.000 0.405 190 I N -0.721 119.721 120.570 -0.214 0.000 2.248 190 I HA -0.269 3.900 4.170 -0.002 0.000 0.248 190 I C 2.405 178.408 176.117 -0.191 0.000 1.107 190 I CA 1.669 62.862 61.300 -0.180 0.000 1.373 190 I CB -0.495 37.348 38.000 -0.262 0.000 1.055 190 I HN 0.109 nan 8.210 nan 0.000 0.418 191 K N 1.399 121.604 120.400 -0.325 0.000 2.044 191 K HA -0.047 4.272 4.320 -0.002 0.000 0.204 191 K C 2.392 178.833 176.600 -0.264 0.000 1.049 191 K CA 2.134 58.251 56.287 -0.283 0.000 0.945 191 K CB -0.904 31.360 32.500 -0.394 0.000 0.724 191 K HN 0.643 nan 8.250 nan 0.000 0.440 192 T N 0.012 114.320 114.554 -0.409 0.000 2.821 192 T HA -0.090 4.259 4.350 -0.002 0.000 0.267 192 T C 1.859 176.420 174.700 -0.232 0.000 1.046 192 T CA 0.821 62.681 62.100 -0.400 0.000 1.139 192 T CB -0.214 68.233 68.868 -0.703 0.000 0.871 192 T HN -0.085 nan 8.240 nan 0.000 0.454 193 L N 1.245 122.350 121.223 -0.197 0.000 2.492 193 L HA 0.411 4.749 4.340 -0.002 0.000 0.223 193 L C 2.013 178.840 176.870 -0.071 0.000 1.132 193 L CA 0.973 55.745 54.840 -0.112 0.000 0.850 193 L CB -1.010 40.995 42.059 -0.090 0.000 0.966 193 L HN 0.664 nan 8.230 nan 0.000 0.454 194 G N 0.135 108.890 108.800 -0.076 0.000 2.198 194 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.257 194 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.257 194 G C 0.398 175.292 174.900 -0.010 0.000 1.042 194 G CA 0.004 45.079 45.100 -0.041 0.000 0.791 194 G HN 0.281 nan 8.290 nan 0.000 0.502 195 I N -0.101 120.480 120.570 0.019 0.000 2.710 195 I HA 0.133 4.301 4.170 -0.002 0.000 0.286 195 I C 0.950 177.104 176.117 0.062 0.000 1.181 195 I CA -0.121 61.218 61.300 0.065 0.000 1.430 195 I CB 0.715 38.790 38.000 0.125 0.000 1.367 195 I HN 0.055 nan 8.210 nan 0.000 0.577 196 K N 7.604 127.945 120.400 -0.098 0.000 2.297 196 K HA 0.267 4.586 4.320 -0.002 0.000 0.286 196 K C -1.201 175.260 176.600 -0.232 0.000 1.053 196 K CA 0.047 56.082 56.287 -0.421 0.000 0.940 196 K CB 0.281 32.235 32.500 -0.910 0.000 1.019 196 K HN 0.410 nan 8.250 nan 0.000 0.475 197 Y N 1.285 121.328 120.300 -0.429 0.000 2.581 197 Y HA 0.603 5.152 4.550 -0.003 0.000 0.337 197 Y C -1.539 174.037 175.900 -0.540 0.000 1.108 197 Y CA -1.605 56.336 58.100 -0.265 0.000 1.033 197 Y CB 0.995 39.441 38.460 -0.023 0.000 1.318 197 Y HN 0.295 nan 8.280 nan 0.000 0.459 198 F N 2.536 122.590 119.950 0.173 0.000 2.552 198 F HA 0.501 5.028 4.527 -0.001 0.000 0.369 198 F C 0.495 176.399 175.800 0.173 0.000 1.112 198 F CA -0.704 57.347 58.000 0.084 0.000 1.129 198 F CB 1.421 40.425 39.000 0.007 0.000 1.360 198 F HN 0.738 nan 8.300 nan 0.000 0.473 199 S N 2.284 118.200 115.700 0.360 0.000 2.626 199 S HA 0.169 4.638 4.470 -0.002 0.000 0.257 199 S C 1.497 176.191 174.600 0.157 0.000 1.288 199 S CA -0.734 57.594 58.200 0.213 0.000 0.980 199 S CB 0.718 64.014 63.200 0.160 0.000 0.975 199 S HN 0.501 nan 8.310 nan 0.000 0.577 200 M N 0.753 120.406 119.600 0.088 0.000 2.213 200 M HA -0.070 4.409 4.480 -0.002 0.000 0.263 200 M C 2.241 178.582 176.300 0.068 0.000 1.062 200 M CA 1.520 56.861 55.300 0.067 0.000 1.105 200 M CB -2.427 30.196 32.600 0.038 0.000 1.385 200 M HN 0.833 nan 8.290 nan 0.000 0.417 201 T N 0.591 115.188 114.554 0.072 0.000 2.652 201 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 201 T C 1.701 176.446 174.700 0.076 0.000 1.039 201 T CA 1.742 63.880 62.100 0.064 0.000 1.153 201 T CB -0.166 68.742 68.868 0.067 0.000 0.863 201 T HN 0.317 nan 8.240 nan 0.000 0.428 202 E N 0.468 120.737 120.200 0.115 0.000 2.153 202 E HA -0.045 4.304 4.350 -0.002 0.000 0.194 202 E C 2.249 178.920 176.600 0.118 0.000 0.988 202 E CA 0.431 56.916 56.400 0.141 0.000 0.811 202 E CB -0.464 29.378 29.700 0.236 0.000 0.746 202 E HN 0.289 nan 8.360 nan 0.000 0.466 203 V N 1.320 121.292 119.914 0.096 0.000 2.453 203 V HA -0.201 3.917 4.120 -0.002 0.000 0.247 203 V C 1.444 177.544 176.094 0.009 0.000 1.048 203 V CA 1.744 64.063 62.300 0.031 0.000 1.049 203 V CB -0.397 31.443 31.823 0.029 0.000 0.672 203 V HN 0.205 nan 8.190 nan 0.000 0.457 204 D N 0.119 120.534 120.400 0.024 0.000 2.117 204 D HA -0.170 4.469 4.640 -0.002 0.000 0.197 204 D C 2.120 178.425 176.300 0.007 0.000 0.987 204 D CA 1.390 55.398 54.000 0.014 0.000 0.829 204 D CB -0.106 40.706 40.800 0.021 0.000 0.961 204 D HN 0.426 nan 8.370 nan 0.000 0.460 205 K N 0.485 120.896 120.400 0.018 0.000 1.984 205 K HA -0.061 4.257 4.320 -0.002 0.000 0.209 205 K C 2.162 178.763 176.600 0.002 0.000 1.046 205 K CA 0.859 57.155 56.287 0.015 0.000 0.934 205 K CB -0.048 32.468 32.500 0.027 0.000 0.717 205 K HN 0.089 nan 8.250 nan 0.000 0.438 206 L N -0.234 120.990 121.223 0.001 0.000 2.307 206 L HA 0.214 4.552 4.340 -0.002 0.000 0.211 206 L C 0.797 177.631 176.870 -0.060 0.000 1.099 206 L CA 0.234 55.060 54.840 -0.023 0.000 0.816 206 L CB -0.232 41.816 42.059 -0.018 0.000 0.952 206 L HN 0.500 nan 8.230 nan 0.000 0.455 207 G N 0.572 109.329 108.800 -0.070 0.000 2.879 207 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.686 207 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.686 207 G C 0.093 174.893 174.900 -0.166 0.000 1.115 207 G CA -0.248 44.786 45.100 -0.110 0.000 0.770 207 G HN 0.038 nan 8.290 nan 0.000 0.601 208 I N 2.380 122.826 120.570 -0.207 0.000 2.502 208 I HA -0.022 4.147 4.170 -0.002 0.000 0.258 208 I C 2.477 178.409 176.117 -0.309 0.000 1.172 208 I CA 3.094 64.247 61.300 -0.245 0.000 1.430 208 I CB -0.460 37.398 38.000 -0.236 0.000 1.086 208 I HN 0.908 nan 8.210 nan 0.000 0.440 209 G N -0.161 108.399 108.800 -0.401 0.000 2.404 209 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.215 209 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.215 209 G C 1.715 176.560 174.900 -0.092 0.000 1.174 209 G CA 0.943 45.878 45.100 -0.275 0.000 0.780 209 G HN 0.353 nan 8.290 nan 0.000 0.537 210 K N 0.361 120.684 120.400 -0.129 0.000 2.155 210 K HA 0.110 4.428 4.320 -0.002 0.000 0.203 210 K C 2.397 178.868 176.600 -0.214 0.000 1.052 210 K CA 0.740 56.961 56.287 -0.111 0.000 0.948 210 K CB -0.511 31.942 32.500 -0.078 0.000 0.728 210 K HN 0.146 nan 8.250 nan 0.000 0.448 211 V N 0.875 120.593 119.914 -0.327 0.000 2.343 211 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 211 V C 2.220 177.898 176.094 -0.693 0.000 1.051 211 V CA 1.637 63.520 62.300 -0.695 0.000 1.036 211 V CB -0.437 31.017 31.823 -0.615 0.000 0.654 211 V HN 0.351 nan 8.190 nan 0.000 0.451 212 M N -0.894 118.463 119.600 -0.405 0.000 2.254 212 M HA -0.065 4.413 4.480 -0.002 0.000 0.265 212 M C 2.093 178.101 176.300 -0.487 0.000 1.066 212 M CA 1.223 56.208 55.300 -0.525 0.000 1.123 212 M CB -1.173 31.237 32.600 -0.317 0.000 1.388 212 M HN 0.429 nan 8.290 nan 0.000 0.425 213 E N 0.251 120.339 120.200 -0.186 0.000 2.077 213 E HA -0.200 4.148 4.350 -0.002 0.000 0.193 213 E C 1.904 178.501 176.600 -0.006 0.000 0.989 213 E CA 1.152 57.538 56.400 -0.023 0.000 0.800 213 E CB -0.046 29.663 29.700 0.015 0.000 0.746 213 E HN 0.594 nan 8.360 nan 0.000 0.452 214 E N -0.123 120.038 120.200 -0.064 0.000 2.112 214 E HA -0.090 4.259 4.350 -0.002 0.000 0.190 214 E C 2.070 178.764 176.600 0.156 0.000 0.979 214 E CA 1.012 57.459 56.400 0.078 0.000 0.814 214 E CB 0.122 29.918 29.700 0.159 0.000 0.762 214 E HN 0.138 nan 8.360 nan 0.000 0.460 215 T N 0.979 115.510 114.554 -0.037 0.000 2.643 215 T HA -0.151 4.198 4.350 -0.002 0.000 0.264 215 T C 1.466 176.277 174.700 0.185 0.000 1.045 215 T CA 1.213 63.353 62.100 0.067 0.000 1.155 215 T CB -0.354 68.368 68.868 -0.243 0.000 0.863 215 T HN 0.074 nan 8.240 nan 0.000 0.420 216 F N 1.474 121.490 119.950 0.111 0.000 2.126 216 F HA -0.063 4.462 4.527 -0.003 0.000 0.299 216 F C 2.940 178.793 175.800 0.089 0.000 1.096 216 F CA 0.641 58.690 58.000 0.082 0.000 1.255 216 F CB -1.470 37.552 39.000 0.036 0.000 0.997 216 F HN 0.139 nan 8.300 nan 0.000 0.479 217 S N -1.015 114.854 115.700 0.281 0.000 2.382 217 S HA -0.263 4.205 4.470 -0.002 0.000 0.228 217 S C 2.107 176.821 174.600 0.190 0.000 1.027 217 S CA 1.127 59.444 58.200 0.194 0.000 0.991 217 S CB -0.674 62.621 63.200 0.160 0.000 0.823 217 S HN 0.437 nan 8.310 nan 0.000 0.469 218 Y N 1.563 121.931 120.300 0.113 0.000 2.133 218 Y HA 0.092 4.641 4.550 -0.003 0.000 0.287 218 Y C 1.902 177.851 175.900 0.081 0.000 1.134 218 Y CA 1.727 59.878 58.100 0.085 0.000 1.133 218 Y CB -0.376 38.139 38.460 0.091 0.000 0.987 218 Y HN 0.233 nan 8.280 nan 0.000 0.502 219 L N -0.504 120.807 121.223 0.146 0.000 2.240 219 L HA -0.074 4.265 4.340 -0.002 0.000 0.211 219 L C 1.452 178.333 176.870 0.018 0.000 1.106 219 L CA 0.804 55.669 54.840 0.042 0.000 0.793 219 L CB -0.135 42.048 42.059 0.207 0.000 0.927 219 L HN 0.291 nan 8.230 nan 0.000 0.446 220 L N -2.084 119.179 121.223 0.066 0.000 2.858 220 L HA 0.278 4.617 4.340 -0.002 0.000 0.251 220 L C 2.320 179.197 176.870 0.011 0.000 1.149 220 L CA 0.149 55.005 54.840 0.027 0.000 0.955 220 L CB -0.222 41.854 42.059 0.028 0.000 1.289 220 L HN 0.083 nan 8.230 nan 0.000 0.542 221 G N 1.449 110.261 108.800 0.020 0.000 2.513 221 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.219 221 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.219 221 G C 1.628 176.522 174.900 -0.009 0.000 1.160 221 G CA 1.047 46.155 45.100 0.014 0.000 0.767 221 G HN 0.299 nan 8.290 nan 0.000 0.571 222 R N 0.085 120.566 120.500 -0.032 0.000 2.094 222 R HA 0.144 4.483 4.340 -0.002 0.000 0.214 222 R C 0.289 176.574 176.300 -0.025 0.000 1.174 222 R CA 0.902 56.983 56.100 -0.032 0.000 0.919 222 R CB -0.224 30.047 30.300 -0.049 0.000 0.795 222 R HN 0.149 nan 8.270 nan 0.000 0.465 223 K N 1.599 121.981 120.400 -0.029 0.000 2.203 223 K HA 0.319 4.638 4.320 -0.002 0.000 0.251 223 K C -0.562 176.023 176.600 -0.025 0.000 0.944 223 K CA -0.881 55.392 56.287 -0.024 0.000 0.829 223 K CB 1.267 33.755 32.500 -0.021 0.000 1.125 223 K HN -0.099 nan 8.250 nan 0.000 0.430 224 K N 2.388 122.772 120.400 -0.027 0.000 2.185 224 K HA 0.331 4.650 4.320 -0.002 0.000 0.271 224 K C 0.491 177.073 176.600 -0.029 0.000 1.013 224 K CA -0.263 56.002 56.287 -0.036 0.000 0.943 224 K CB 0.860 33.331 32.500 -0.048 0.000 0.998 224 K HN 0.768 nan 8.250 nan 0.000 0.468 225 R N 0.299 120.780 120.500 -0.032 0.000 2.733 225 R HA 0.471 4.810 4.340 -0.002 0.000 0.272 225 R C -2.966 173.313 176.300 -0.035 0.000 1.029 225 R CA -2.069 54.016 56.100 -0.025 0.000 0.888 225 R CB -0.011 30.281 30.300 -0.013 0.000 1.251 225 R HN 0.169 nan 8.270 nan 0.000 0.464 226 P HA 0.099 nan 4.420 nan 0.000 0.264 226 P C -0.679 176.629 177.300 0.013 0.000 1.193 226 P CA 0.233 63.296 63.100 -0.062 0.000 0.763 226 P CB 0.405 31.991 31.700 -0.190 0.000 0.810 227 I N 3.053 123.659 120.570 0.059 0.000 2.392 227 I HA 0.268 4.437 4.170 -0.002 0.000 0.295 227 I C 0.419 176.658 176.117 0.204 0.000 0.985 227 I CA -0.603 60.766 61.300 0.116 0.000 1.221 227 I CB 1.022 39.075 38.000 0.088 0.000 1.366 227 I HN 0.413 nan 8.210 nan 0.000 0.467 228 H N 6.119 125.285 119.070 0.160 0.000 2.551 228 H HA 0.491 5.046 4.556 -0.002 0.000 0.321 228 H C -1.343 174.093 175.328 0.180 0.000 1.028 228 H CA -0.655 55.528 56.048 0.226 0.000 1.215 228 H CB 1.367 31.281 29.762 0.253 0.000 1.414 228 H HN 0.414 nan 8.280 nan 0.000 0.480 229 L N 4.663 125.806 121.223 -0.133 0.000 2.276 229 L HA 0.392 4.731 4.340 -0.002 0.000 0.286 229 L C -0.630 176.197 176.870 -0.072 0.000 1.024 229 L CA -0.028 54.806 54.840 -0.011 0.000 0.826 229 L CB 1.276 43.341 42.059 0.010 0.000 1.211 229 L HN 0.568 nan 8.230 nan 0.000 0.422 230 S N 5.277 121.000 115.700 0.038 0.000 2.423 230 S HA 0.443 4.912 4.470 -0.002 0.000 0.317 230 S C -0.891 173.597 174.600 -0.186 0.000 1.065 230 S CA -0.399 57.758 58.200 -0.073 0.000 1.111 230 S CB -0.145 62.934 63.200 -0.201 0.000 0.968 230 S HN 0.428 nan 8.310 nan 0.000 0.474 231 F N 4.749 124.557 119.950 -0.236 0.000 2.334 231 F HA 0.363 4.889 4.527 -0.001 0.000 0.367 231 F C 0.097 175.733 175.800 -0.273 0.000 1.115 231 F CA -1.283 56.596 58.000 -0.202 0.000 1.116 231 F CB 0.823 39.746 39.000 -0.128 0.000 1.230 231 F HN 0.441 nan 8.300 nan 0.000 0.484 232 D N 5.100 125.404 120.400 -0.159 0.000 2.347 232 D HA 0.086 4.724 4.640 -0.002 0.000 0.235 232 D C 1.416 177.822 176.300 0.176 0.000 1.149 232 D CA -0.085 53.861 54.000 -0.090 0.000 0.850 232 D CB 1.480 42.242 40.800 -0.063 0.000 1.061 232 D HN 0.455 nan 8.370 nan 0.000 0.487 233 V N 2.224 122.287 119.914 0.248 0.000 2.527 233 V HA -0.278 3.840 4.120 -0.002 0.000 0.255 233 V C 1.356 177.592 176.094 0.235 0.000 1.081 233 V CA 2.134 64.606 62.300 0.287 0.000 1.092 233 V CB -0.850 31.069 31.823 0.159 0.000 0.673 233 V HN 0.571 nan 8.190 nan 0.000 0.470 234 D N 1.068 121.576 120.400 0.181 0.000 2.371 234 D HA 0.094 4.733 4.640 -0.002 0.000 0.234 234 D C 1.867 178.245 176.300 0.131 0.000 1.049 234 D CA 0.929 55.032 54.000 0.172 0.000 0.907 234 D CB -0.416 40.513 40.800 0.214 0.000 0.891 234 D HN 0.471 nan 8.370 nan 0.000 0.531 235 G N -0.030 108.838 108.800 0.114 0.000 2.464 235 G HA2 0.054 4.012 3.960 -0.002 0.000 0.217 235 G HA3 0.054 4.012 3.960 -0.002 0.000 0.217 235 G C 0.747 175.706 174.900 0.099 0.000 1.138 235 G CA -0.088 45.031 45.100 0.032 0.000 0.793 235 G HN 0.280 nan 8.290 nan 0.000 0.539 236 L N 0.829 122.172 121.223 0.200 0.000 2.399 236 L HA 0.239 4.577 4.340 -0.002 0.000 0.266 236 L C 0.266 177.297 176.870 0.269 0.000 1.114 236 L CA -0.821 54.168 54.840 0.249 0.000 0.804 236 L CB 1.026 43.263 42.059 0.298 0.000 1.146 236 L HN 0.112 nan 8.230 nan 0.000 0.451 237 D N 2.586 123.202 120.400 0.360 0.000 2.506 237 D HA -0.025 4.614 4.640 -0.002 0.000 0.234 237 D C -1.745 174.663 176.300 0.181 0.000 1.143 237 D CA -1.032 53.127 54.000 0.264 0.000 0.871 237 D CB 1.736 42.714 40.800 0.297 0.000 1.190 237 D HN 0.256 nan 8.370 nan 0.000 0.459 238 P HA -0.145 nan 4.420 nan 0.000 0.218 238 P C 1.378 178.647 177.300 -0.052 0.000 1.146 238 P CA 0.562 63.683 63.100 0.034 0.000 0.813 238 P CB 0.257 31.967 31.700 0.017 0.000 0.778 239 V N -2.303 117.483 119.914 -0.213 0.000 2.867 239 V HA -0.186 3.933 4.120 -0.002 0.000 0.260 239 V C 1.587 177.382 176.094 -0.499 0.000 1.099 239 V CA 1.705 63.749 62.300 -0.427 0.000 1.122 239 V CB -1.163 30.251 31.823 -0.681 0.000 0.708 239 V HN 0.066 nan 8.190 nan 0.000 0.490 240 F N -0.090 119.903 119.950 0.071 0.000 2.553 240 F HA 0.131 4.656 4.527 -0.002 0.000 0.282 240 F C 1.620 177.477 175.800 0.095 0.000 1.089 240 F CA 0.786 58.842 58.000 0.094 0.000 1.411 240 F CB -0.315 38.779 39.000 0.157 0.000 1.125 240 F HN 0.120 nan 8.300 nan 0.000 0.610 241 T N -2.131 112.578 114.554 0.258 0.000 3.444 241 T HA 0.326 4.675 4.350 -0.002 0.000 0.265 241 T C -2.263 172.508 174.700 0.119 0.000 1.537 241 T CA -1.741 60.469 62.100 0.182 0.000 1.530 241 T CB 0.570 69.559 68.868 0.203 0.000 0.958 241 T HN -0.167 nan 8.240 nan 0.000 0.684 242 P HA -0.021 nan 4.420 nan 0.000 0.214 242 P C 0.886 178.220 177.300 0.057 0.000 1.163 242 P CA 0.874 64.005 63.100 0.051 0.000 0.889 242 P CB -0.131 31.585 31.700 0.027 0.000 0.790 243 A N -0.354 122.500 122.820 0.058 0.000 3.030 243 A HA 0.311 4.630 4.320 -0.002 0.000 0.273 243 A C 0.345 177.968 177.584 0.066 0.000 1.841 243 A CA 0.751 52.821 52.037 0.054 0.000 1.479 243 A CB -1.449 17.579 19.000 0.047 0.000 1.048 243 A HN 0.142 nan 8.150 nan 0.000 0.612 244 T N -0.500 114.098 114.554 0.073 0.000 2.894 244 T HA 0.509 4.857 4.350 -0.002 0.000 0.309 244 T C 1.356 176.110 174.700 0.090 0.000 1.208 244 T CA 0.240 62.393 62.100 0.088 0.000 1.016 244 T CB 1.293 70.228 68.868 0.111 0.000 1.192 244 T HN 0.556 nan 8.240 nan 0.000 0.491 245 G N 1.216 110.076 108.800 0.101 0.000 2.421 245 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.216 245 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.216 245 G C 0.601 175.570 174.900 0.115 0.000 1.171 245 G CA 1.039 46.199 45.100 0.101 0.000 0.775 245 G HN 0.708 nan 8.290 nan 0.000 0.543 246 T N 2.941 117.583 114.554 0.146 0.000 3.390 246 T HA 0.393 4.741 4.350 -0.002 0.000 0.315 246 T C -2.652 172.178 174.700 0.216 0.000 1.799 246 T CA -0.967 61.235 62.100 0.171 0.000 1.553 246 T CB 1.796 70.737 68.868 0.123 0.000 1.002 246 T HN 0.136 nan 8.240 nan 0.000 0.715 247 P HA 0.297 nan 4.420 nan 0.000 0.271 247 P C -0.775 176.579 177.300 0.091 0.000 1.216 247 P CA -0.212 62.956 63.100 0.113 0.000 0.776 247 P CB 1.144 32.891 31.700 0.079 0.000 0.881 248 V N 3.756 123.706 119.914 0.060 0.000 2.569 248 V HA 0.157 4.276 4.120 -0.002 0.000 0.301 248 V C 0.729 176.834 176.094 0.017 0.000 1.044 248 V CA -1.038 61.275 62.300 0.022 0.000 0.874 248 V CB 1.761 33.559 31.823 -0.042 0.000 1.002 248 V HN 0.541 nan 8.190 nan 0.000 0.424 249 V N 2.032 121.955 119.914 0.014 0.000 3.139 249 V HA 0.695 4.813 4.120 -0.002 0.000 0.307 249 V C 1.233 177.337 176.094 0.016 0.000 1.095 249 V CA 0.814 63.122 62.300 0.013 0.000 1.160 249 V CB 0.533 32.359 31.823 0.005 0.000 1.003 249 V HN 2.055 nan 8.190 nan 0.000 0.489 250 G N 1.608 110.426 108.800 0.029 0.000 2.149 250 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.235 250 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.235 250 G C 0.472 175.402 174.900 0.051 0.000 1.018 250 G CA 0.205 45.327 45.100 0.037 0.000 0.728 250 G HN 1.835 nan 8.290 nan 0.000 0.508 251 G N -1.144 107.703 108.800 0.079 0.000 2.543 251 G HA2 0.665 4.624 3.960 -0.002 0.000 0.290 251 G HA3 0.665 4.624 3.960 -0.002 0.000 0.290 251 G C 0.591 175.568 174.900 0.129 0.000 1.310 251 G CA -0.979 44.177 45.100 0.093 0.000 1.025 251 G HN 0.667 nan 8.290 nan 0.000 0.502 252 L N 0.465 121.756 121.223 0.113 0.000 2.483 252 L HA 0.211 4.550 4.340 -0.002 0.000 0.275 252 L C 1.375 178.318 176.870 0.122 0.000 1.220 252 L CA -0.311 54.585 54.840 0.093 0.000 0.833 252 L CB 0.751 42.849 42.059 0.067 0.000 1.102 252 L HN 0.652 nan 8.230 nan 0.000 0.490 253 S N 0.923 116.639 115.700 0.027 0.000 2.681 253 S HA 0.101 4.570 4.470 -0.002 0.000 0.270 253 S C 0.783 175.114 174.600 -0.449 0.000 1.209 253 S CA -0.494 57.597 58.200 -0.180 0.000 0.988 253 S CB 0.651 63.811 63.200 -0.067 0.000 1.006 253 S HN 0.571 nan 8.310 nan 0.000 0.558 254 Y N 1.577 121.183 120.300 -1.157 0.000 2.128 254 Y HA -0.123 4.424 4.550 -0.004 0.000 0.284 254 Y C 2.561 178.280 175.900 -0.301 0.000 1.154 254 Y CA 1.910 59.585 58.100 -0.708 0.000 1.149 254 Y CB -0.287 37.737 38.460 -0.727 0.000 0.976 254 Y HN 0.699 nan 8.280 nan 0.000 0.505 255 R N 0.175 120.611 120.500 -0.108 0.000 2.081 255 R HA -0.174 4.165 4.340 -0.002 0.000 0.235 255 R C 2.194 178.466 176.300 -0.048 0.000 1.131 255 R CA 1.958 58.034 56.100 -0.041 0.000 0.960 255 R CB -0.342 29.969 30.300 0.018 0.000 0.856 255 R HN 0.478 nan 8.270 nan 0.000 0.436 256 E N -0.457 119.709 120.200 -0.057 0.000 2.150 256 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 256 E C 2.083 178.703 176.600 0.034 0.000 0.985 256 E CA 1.002 57.400 56.400 -0.003 0.000 0.814 256 E CB -0.119 29.569 29.700 -0.020 0.000 0.752 256 E HN 0.509 nan 8.360 nan 0.000 0.466 257 G N 1.089 109.867 108.800 -0.037 0.000 2.418 257 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 257 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 257 G C 1.547 176.411 174.900 -0.059 0.000 1.158 257 G CA 0.338 45.454 45.100 0.026 0.000 0.771 257 G HN 0.100 nan 8.290 nan 0.000 0.545 258 L N -1.134 119.965 121.223 -0.206 0.000 2.141 258 L HA -0.004 4.334 4.340 -0.002 0.000 0.209 258 L C 2.537 179.371 176.870 -0.060 0.000 1.094 258 L CA 0.753 55.474 54.840 -0.198 0.000 0.763 258 L CB -0.333 41.569 42.059 -0.263 0.000 0.908 258 L HN 0.269 nan 8.230 nan 0.000 0.437 259 Y N 0.870 121.118 120.300 -0.086 0.000 2.114 259 Y HA -0.280 4.268 4.550 -0.004 0.000 0.284 259 Y C 2.393 178.284 175.900 -0.015 0.000 1.143 259 Y CA 1.622 59.697 58.100 -0.042 0.000 1.135 259 Y CB -0.160 38.272 38.460 -0.047 0.000 0.980 259 Y HN 0.001 nan 8.280 nan 0.000 0.499 260 I N -0.370 120.254 120.570 0.090 0.000 2.118 260 I HA -0.426 3.743 4.170 -0.002 0.000 0.241 260 I C 2.504 178.628 176.117 0.011 0.000 1.070 260 I CA 2.274 63.603 61.300 0.049 0.000 1.327 260 I CB -0.946 37.123 38.000 0.115 0.000 1.034 260 I HN 0.378 nan 8.210 nan 0.000 0.405 261 T N -1.813 112.742 114.554 0.002 0.000 2.821 261 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 261 T C 1.627 176.295 174.700 -0.054 0.000 1.046 261 T CA 1.285 63.361 62.100 -0.039 0.000 1.139 261 T CB -0.478 68.321 68.868 -0.116 0.000 0.871 261 T HN 0.428 nan 8.240 nan 0.000 0.454 262 E N 0.826 120.968 120.200 -0.096 0.000 2.072 262 E HA -0.111 4.237 4.350 -0.002 0.000 0.191 262 E C 2.538 179.110 176.600 -0.047 0.000 0.985 262 E CA 1.010 57.367 56.400 -0.073 0.000 0.801 262 E CB -0.052 29.565 29.700 -0.139 0.000 0.750 262 E HN 0.449 nan 8.360 nan 0.000 0.452 263 E N 0.671 120.782 120.200 -0.149 0.000 2.106 263 E HA -0.131 4.218 4.350 -0.002 0.000 0.192 263 E C 2.117 178.798 176.600 0.134 0.000 0.984 263 E CA 0.711 57.095 56.400 -0.027 0.000 0.806 263 E CB -0.086 29.588 29.700 -0.043 0.000 0.750 263 E HN 0.360 nan 8.360 nan 0.000 0.458 264 I N 0.204 120.874 120.570 0.166 0.000 2.315 264 I HA -0.270 3.899 4.170 -0.002 0.000 0.248 264 I C 2.447 178.534 176.117 -0.050 0.000 1.117 264 I CA 0.918 62.291 61.300 0.121 0.000 1.404 264 I CB -0.350 37.730 38.000 0.134 0.000 1.071 264 I HN 0.073 nan 8.210 nan 0.000 0.419 265 Y N 2.424 122.657 120.300 -0.112 0.000 2.224 265 Y HA -0.239 4.310 4.550 -0.001 0.000 0.289 265 Y C 2.250 178.101 175.900 -0.082 0.000 1.146 265 Y CA 1.550 59.578 58.100 -0.119 0.000 1.182 265 Y CB -0.317 38.072 38.460 -0.118 0.000 0.983 265 Y HN -0.014 nan 8.280 nan 0.000 0.524 266 K N -0.349 119.881 120.400 -0.282 0.000 2.360 266 K HA -0.112 4.207 4.320 -0.002 0.000 0.201 266 K C 1.989 178.373 176.600 -0.359 0.000 1.046 266 K CA 1.501 57.587 56.287 -0.334 0.000 0.945 266 K CB -0.262 32.167 32.500 -0.119 0.000 0.750 266 K HN 0.585 nan 8.250 nan 0.000 0.464 267 T N -2.787 111.537 114.554 -0.384 0.000 2.942 267 T HA 0.025 4.373 4.350 -0.002 0.000 0.265 267 T C 1.624 176.139 174.700 -0.308 0.000 1.062 267 T CA 0.762 62.620 62.100 -0.404 0.000 1.139 267 T CB -0.199 68.347 68.868 -0.537 0.000 0.883 267 T HN 0.306 nan 8.240 nan 0.000 0.468 268 G N 1.145 109.754 108.800 -0.319 0.000 2.153 268 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.252 268 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.252 268 G C 0.538 175.360 174.900 -0.130 0.000 0.994 268 G CA 0.500 45.463 45.100 -0.229 0.000 0.698 268 G HN 0.594 nan 8.290 nan 0.000 0.521 269 L N -0.965 120.175 121.223 -0.139 0.000 2.701 269 L HA 0.411 4.749 4.340 -0.002 0.000 0.238 269 L C 1.304 178.152 176.870 -0.037 0.000 1.106 269 L CA -0.590 54.197 54.840 -0.088 0.000 0.898 269 L CB 0.202 42.192 42.059 -0.116 0.000 1.188 269 L HN 0.247 nan 8.230 nan 0.000 0.508 270 L N 0.172 121.374 121.223 -0.036 0.000 2.628 270 L HA -0.086 4.252 4.340 -0.002 0.000 0.274 270 L C 1.103 178.003 176.870 0.050 0.000 1.209 270 L CA 0.935 55.773 54.840 -0.004 0.000 0.930 270 L CB 0.909 42.926 42.059 -0.070 0.000 1.183 270 L HN -0.009 nan 8.230 nan 0.000 0.492 271 S N 2.336 118.086 115.700 0.083 0.000 2.619 271 S HA 0.470 4.938 4.470 -0.002 0.000 0.238 271 S C 0.376 174.958 174.600 -0.030 0.000 1.068 271 S CA 0.296 58.550 58.200 0.089 0.000 0.926 271 S CB 0.152 63.446 63.200 0.158 0.000 0.864 271 S HN 0.866 nan 8.310 nan 0.000 0.493 272 G N 1.072 109.880 108.800 0.014 0.000 2.620 272 G HA2 0.669 4.628 3.960 -0.002 0.000 0.301 272 G HA3 0.669 4.628 3.960 -0.002 0.000 0.301 272 G C -2.022 172.689 174.900 -0.314 0.000 1.347 272 G CA -0.425 44.556 45.100 -0.198 0.000 0.971 272 G HN 0.319 nan 8.290 nan 0.000 0.488 273 L N 0.967 122.036 121.223 -0.257 0.000 2.506 273 L HA 0.577 4.916 4.340 -0.002 0.000 0.257 273 L C -1.750 175.058 176.870 -0.103 0.000 0.964 273 L CA -0.845 53.871 54.840 -0.207 0.000 0.836 273 L CB 2.633 44.661 42.059 -0.052 0.000 1.384 273 L HN 0.479 nan 8.230 nan 0.000 0.410 274 D N 5.000 125.357 120.400 -0.072 0.000 2.780 274 D HA 0.484 5.123 4.640 -0.002 0.000 0.242 274 D C -0.658 175.630 176.300 -0.020 0.000 1.135 274 D CA -0.209 53.787 54.000 -0.007 0.000 0.859 274 D CB 3.063 43.888 40.800 0.042 0.000 1.530 274 D HN 0.229 nan 8.370 nan 0.000 0.493 275 I N 2.858 123.416 120.570 -0.022 0.000 2.537 275 I HA 0.213 4.381 4.170 -0.002 0.000 0.276 275 I C -0.195 175.901 176.117 -0.036 0.000 1.063 275 I CA -0.361 60.922 61.300 -0.028 0.000 1.144 275 I CB 0.471 38.443 38.000 -0.046 0.000 1.252 275 I HN 0.179 nan 8.210 nan 0.000 0.480 276 M N 3.564 123.105 119.600 -0.098 0.000 2.792 276 M HA 0.462 4.941 4.480 -0.002 0.000 0.294 276 M C 0.877 177.151 176.300 -0.044 0.000 1.215 276 M CA -0.369 54.869 55.300 -0.103 0.000 0.883 276 M CB 0.606 33.038 32.600 -0.280 0.000 1.620 276 M HN 0.254 nan 8.290 nan 0.000 0.511 277 E N -0.847 119.358 120.200 0.009 0.000 2.791 277 E HA -0.124 4.225 4.350 -0.002 0.000 0.271 277 E C -0.925 175.714 176.600 0.065 0.000 1.044 277 E CA 0.327 56.763 56.400 0.060 0.000 0.814 277 E CB -2.335 27.410 29.700 0.075 0.000 1.400 277 E HN 0.477 nan 8.360 nan 0.000 0.423 278 V N 1.776 121.721 119.914 0.052 0.000 2.322 278 V HA 0.147 4.265 4.120 -0.002 0.000 0.258 278 V C 0.749 176.873 176.094 0.050 0.000 1.074 278 V CA -0.086 62.245 62.300 0.052 0.000 0.909 278 V CB 0.548 32.394 31.823 0.039 0.000 1.090 278 V HN 0.191 nan 8.190 nan 0.000 0.486 279 N N 7.223 125.954 118.700 0.052 0.000 2.609 279 N HA 0.314 5.053 4.740 -0.002 0.000 0.234 279 N C -1.582 173.951 175.510 0.038 0.000 1.001 279 N CA -1.743 51.333 53.050 0.043 0.000 0.926 279 N CB 1.732 40.244 38.487 0.042 0.000 1.130 279 N HN 0.333 nan 8.380 nan 0.000 0.510 280 P HA -0.066 nan 4.420 nan 0.000 0.234 280 P C 0.784 178.098 177.300 0.024 0.000 1.167 280 P CA 0.915 64.032 63.100 0.029 0.000 0.763 280 P CB 0.084 31.800 31.700 0.027 0.000 0.835 281 T N -3.813 110.755 114.554 0.023 0.000 3.086 281 T HA 0.201 4.549 4.350 -0.002 0.000 0.250 281 T C 1.017 175.728 174.700 0.018 0.000 1.074 281 T CA -0.032 62.078 62.100 0.017 0.000 0.988 281 T CB -0.640 68.237 68.868 0.013 0.000 0.988 281 T HN 0.040 nan 8.240 nan 0.000 0.530 282 L N 1.537 122.774 121.223 0.023 0.000 3.108 282 L HA 0.504 4.842 4.340 -0.002 0.000 0.251 282 L C 0.783 177.668 176.870 0.025 0.000 1.315 282 L CA -0.725 54.129 54.840 0.025 0.000 1.048 282 L CB 0.465 42.543 42.059 0.032 0.000 1.432 282 L HN 0.356 nan 8.230 nan 0.000 0.543 283 G N -0.043 108.770 108.800 0.021 0.000 3.102 283 G HA2 0.141 4.099 3.960 -0.002 0.000 0.345 283 G HA3 0.141 4.099 3.960 -0.002 0.000 0.345 283 G C 0.790 175.698 174.900 0.014 0.000 1.200 283 G CA -0.379 44.732 45.100 0.019 0.000 1.163 283 G HN 0.190 nan 8.290 nan 0.000 0.465 284 K N 0.788 121.195 120.400 0.012 0.000 2.128 284 K HA -0.247 4.071 4.320 -0.002 0.000 0.220 284 K C 1.418 178.021 176.600 0.006 0.000 1.049 284 K CA 2.387 58.678 56.287 0.007 0.000 0.948 284 K CB -0.127 32.376 32.500 0.005 0.000 0.742 284 K HN 0.609 nan 8.250 nan 0.000 0.465 285 T N -4.273 110.284 114.554 0.005 0.000 2.926 285 T HA 0.317 4.666 4.350 -0.002 0.000 0.289 285 T C -2.294 172.409 174.700 0.006 0.000 1.054 285 T CA -1.767 60.335 62.100 0.004 0.000 1.015 285 T CB 1.772 70.640 68.868 0.000 0.000 1.167 285 T HN -0.183 nan 8.240 nan 0.000 0.526 286 P HA -0.076 nan 4.420 nan 0.000 0.218 286 P C 0.968 178.273 177.300 0.008 0.000 1.148 286 P CA 1.075 64.179 63.100 0.007 0.000 0.822 286 P CB -0.029 31.674 31.700 0.005 0.000 0.784 287 E N -0.534 119.670 120.200 0.006 0.000 2.502 287 E HA -0.062 4.287 4.350 -0.002 0.000 0.194 287 E C 1.338 177.944 176.600 0.010 0.000 1.062 287 E CA 0.691 57.095 56.400 0.006 0.000 0.867 287 E CB -1.011 28.690 29.700 0.001 0.000 0.888 287 E HN 0.321 nan 8.360 nan 0.000 0.510 288 E N 0.300 120.507 120.200 0.011 0.000 2.276 288 E HA 0.012 4.360 4.350 -0.002 0.000 0.193 288 E C 1.553 178.170 176.600 0.028 0.000 0.983 288 E CA 0.606 57.016 56.400 0.017 0.000 0.861 288 E CB 0.335 30.043 29.700 0.012 0.000 0.817 288 E HN 0.185 nan 8.360 nan 0.000 0.485 289 V N 0.990 120.918 119.914 0.025 0.000 2.407 289 V HA -0.163 3.956 4.120 -0.002 0.000 0.245 289 V C 2.256 178.368 176.094 0.030 0.000 1.041 289 V CA 1.812 64.129 62.300 0.029 0.000 1.040 289 V CB -0.491 31.346 31.823 0.023 0.000 0.671 289 V HN 0.247 nan 8.190 nan 0.000 0.455 290 T N -0.088 114.481 114.554 0.025 0.000 2.708 290 T HA -0.234 4.115 4.350 -0.002 0.000 0.266 290 T C 2.055 176.774 174.700 0.032 0.000 1.037 290 T CA 1.801 63.916 62.100 0.024 0.000 1.146 290 T CB -0.276 68.602 68.868 0.016 0.000 0.865 290 T HN 0.336 nan 8.240 nan 0.000 0.435 291 R N 0.458 120.979 120.500 0.035 0.000 2.091 291 R HA -0.133 4.206 4.340 -0.002 0.000 0.238 291 R C 2.381 178.729 176.300 0.080 0.000 1.136 291 R CA 1.803 57.933 56.100 0.050 0.000 0.959 291 R CB -0.537 29.791 30.300 0.045 0.000 0.856 291 R HN 0.324 nan 8.270 nan 0.000 0.437 292 T N 0.293 114.891 114.554 0.073 0.000 2.777 292 T HA -0.080 4.269 4.350 -0.002 0.000 0.266 292 T C 1.839 176.578 174.700 0.065 0.000 1.040 292 T CA 1.389 63.540 62.100 0.084 0.000 1.141 292 T CB -0.109 68.802 68.868 0.072 0.000 0.868 292 T HN 0.041 nan 8.240 nan 0.000 0.444 293 V N 2.678 122.621 119.914 0.047 0.000 2.358 293 V HA -0.146 3.972 4.120 -0.002 0.000 0.246 293 V C 2.342 178.454 176.094 0.031 0.000 1.047 293 V CA 1.405 63.725 62.300 0.032 0.000 1.035 293 V CB -0.560 31.279 31.823 0.026 0.000 0.658 293 V HN 0.472 nan 8.190 nan 0.000 0.452 294 N N -0.127 118.599 118.700 0.043 0.000 2.309 294 N HA -0.106 4.633 4.740 -0.002 0.000 0.182 294 N C 1.837 177.396 175.510 0.082 0.000 1.018 294 N CA 1.632 54.711 53.050 0.049 0.000 0.876 294 N CB -0.264 38.250 38.487 0.044 0.000 0.972 294 N HN 0.448 nan 8.380 nan 0.000 0.434 295 T N 0.711 115.332 114.554 0.111 0.000 2.896 295 T HA 0.078 4.427 4.350 -0.002 0.000 0.263 295 T C 2.012 176.707 174.700 -0.009 0.000 1.050 295 T CA 0.954 63.153 62.100 0.165 0.000 1.140 295 T CB -0.091 68.912 68.868 0.225 0.000 0.877 295 T HN 0.283 nan 8.240 nan 0.000 0.457 296 A N 0.990 123.793 122.820 -0.028 0.000 1.933 296 A HA -0.025 4.294 4.320 -0.002 0.000 0.218 296 A C 2.514 180.036 177.584 -0.104 0.000 1.175 296 A CA 1.195 53.170 52.037 -0.103 0.000 0.628 296 A CB -0.899 18.072 19.000 -0.049 0.000 0.814 296 A HN 0.350 nan 8.150 nan 0.000 0.444 297 V N -0.252 119.635 119.914 -0.045 0.000 2.379 297 V HA -0.191 3.927 4.120 -0.002 0.000 0.245 297 V C 3.049 179.114 176.094 -0.048 0.000 1.044 297 V CA 1.760 64.040 62.300 -0.034 0.000 1.036 297 V CB -1.175 30.645 31.823 -0.006 0.000 0.664 297 V HN 0.599 nan 8.190 nan 0.000 0.453 298 A N -0.111 122.689 122.820 -0.033 0.000 1.940 298 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 298 A C 2.199 179.694 177.584 -0.149 0.000 1.176 298 A CA 1.814 53.824 52.037 -0.044 0.000 0.631 298 A CB -0.567 18.465 19.000 0.054 0.000 0.814 298 A HN 0.516 nan 8.150 nan 0.000 0.446 299 L N -0.768 120.312 121.223 -0.238 0.000 2.141 299 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 299 L C 2.721 179.422 176.870 -0.281 0.000 1.094 299 L CA 1.637 56.261 54.840 -0.361 0.000 0.763 299 L CB -0.750 40.933 42.059 -0.627 0.000 0.908 299 L HN 0.364 nan 8.230 nan 0.000 0.437 300 T N 0.048 114.490 114.554 -0.187 0.000 2.770 300 T HA -0.082 4.267 4.350 -0.002 0.000 0.263 300 T C 1.982 176.672 174.700 -0.017 0.000 1.039 300 T CA 0.981 63.030 62.100 -0.084 0.000 1.142 300 T CB -0.216 68.649 68.868 -0.004 0.000 0.868 300 T HN 0.162 nan 8.240 nan 0.000 0.435 301 L N 1.023 122.235 121.223 -0.018 0.000 2.042 301 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 301 L C 2.914 179.731 176.870 -0.088 0.000 1.076 301 L CA 1.140 55.981 54.840 0.001 0.000 0.749 301 L CB -0.758 41.289 42.059 -0.018 0.000 0.893 301 L HN 0.290 nan 8.230 nan 0.000 0.432 302 S N -0.629 114.984 115.700 -0.144 0.000 2.365 302 S HA -0.256 4.212 4.470 -0.002 0.000 0.225 302 S C 2.190 176.641 174.600 -0.248 0.000 1.039 302 S CA 1.749 59.838 58.200 -0.185 0.000 1.033 302 S CB -0.399 62.693 63.200 -0.181 0.000 0.887 302 S HN 0.521 nan 8.310 nan 0.000 0.447 303 C N 0.438 119.545 119.300 -0.323 0.000 2.403 303 C HA -0.058 4.400 4.460 -0.002 0.000 0.279 303 C C 1.555 176.112 174.990 -0.721 0.000 1.269 303 C CA 0.587 59.282 59.018 -0.538 0.000 1.774 303 C CB -1.706 25.538 27.740 -0.827 0.000 1.993 303 C HN 0.646 nan 8.230 nan 0.000 0.496 304 F N 0.027 119.862 119.950 -0.192 0.000 2.750 304 F HA 0.425 4.949 4.527 -0.004 0.000 0.297 304 F C 1.531 177.109 175.800 -0.371 0.000 1.138 304 F CA 0.543 58.387 58.000 -0.260 0.000 1.346 304 F CB -0.359 38.377 39.000 -0.440 0.000 0.965 304 F HN 0.288 nan 8.300 nan 0.000 0.514 305 G N -0.626 107.625 108.800 -0.915 0.000 2.278 305 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.210 305 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.210 305 G C 0.473 175.068 174.900 -0.508 0.000 1.000 305 G CA -0.258 44.141 45.100 -1.169 0.000 0.635 305 G HN 0.182 nan 8.290 nan 0.000 0.495 306 T N 3.195 117.582 114.554 -0.278 0.000 2.829 306 T HA 0.444 4.793 4.350 -0.002 0.000 0.293 306 T C 0.243 174.860 174.700 -0.139 0.000 0.970 306 T CA 0.649 62.659 62.100 -0.150 0.000 1.168 306 T CB 0.716 69.532 68.868 -0.086 0.000 0.911 306 T HN 0.405 nan 8.240 nan 0.000 0.535 307 K N 2.735 123.081 120.400 -0.090 0.000 2.259 307 K HA 0.397 4.716 4.320 -0.002 0.000 0.249 307 K C 1.018 177.611 176.600 -0.011 0.000 0.942 307 K CA -1.001 55.257 56.287 -0.049 0.000 0.816 307 K CB 1.945 34.429 32.500 -0.027 0.000 1.155 307 K HN 0.376 nan 8.250 nan 0.000 0.428 308 R N 1.188 121.691 120.500 0.005 0.000 2.189 308 R HA -0.138 4.201 4.340 -0.002 0.000 0.223 308 R C 1.574 177.895 176.300 0.035 0.000 1.092 308 R CA 1.392 57.509 56.100 0.029 0.000 0.989 308 R CB 0.062 30.389 30.300 0.045 0.000 0.876 308 R HN 0.710 nan 8.270 nan 0.000 0.457 309 E N -0.021 120.199 120.200 0.035 0.000 2.427 309 E HA 0.072 4.420 4.350 -0.002 0.000 0.196 309 E C 0.565 177.191 176.600 0.044 0.000 1.028 309 E CA 0.477 56.901 56.400 0.041 0.000 0.864 309 E CB 0.299 30.026 29.700 0.045 0.000 0.813 309 E HN 0.197 nan 8.360 nan 0.000 0.514 310 G N -0.130 108.693 108.800 0.038 0.000 2.440 310 G HA2 -0.024 3.934 3.960 -0.002 0.000 0.684 310 G HA3 -0.024 3.934 3.960 -0.002 0.000 0.684 310 G C -1.513 173.420 174.900 0.054 0.000 1.309 310 G CA -0.510 44.619 45.100 0.048 0.000 0.931 310 G HN 0.215 nan 8.290 nan 0.000 0.612 311 N N -0.011 118.729 118.700 0.068 0.000 2.494 311 N HA 0.828 5.567 4.740 -0.002 0.000 0.270 311 N C -0.698 174.887 175.510 0.126 0.000 1.285 311 N CA -0.551 52.527 53.050 0.046 0.000 0.812 311 N CB 1.898 40.378 38.487 -0.011 0.000 1.557 311 N HN 1.014 nan 8.380 nan 0.000 0.487 312 H N -1.406 117.665 119.070 0.002 0.000 3.060 312 H HA 0.393 4.952 4.556 0.005 0.000 0.330 312 H C -1.304 174.026 175.328 0.003 0.000 1.305 312 H CA -0.786 55.264 56.048 0.003 0.000 1.209 312 H CB 0.733 30.497 29.762 0.004 0.000 1.913 312 H HN 0.212 nan 8.280 nan 0.000 0.534 313 K N 0.000 120.437 120.400 0.062 0.000 2.780 313 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 313 K CA 0.000 56.290 56.287 0.005 0.000 0.838 313 K CB 0.000 32.519 32.500 0.032 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543