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 1sg6_1_B DATA FIRST_RESID 3 DATA SEQUENCE NPTKISILGR ESIIADFGLW RNYVAKDLIS DCSSTTYVLV TDTNIGSIYT DATA SEQUENCE PSFEEAFRKR AAEITPSPRL LIYNRPPGEV SKSRQTKADI EDWMLSQNPP DATA SEQUENCE CGRDTVVIAL GGGVIGDLTG FVASTYMRGV RYVQVPTTLL AMVDSSIGGK DATA SEQUENCE TAIDTPLGKN LIGAIWQPTK IYIDLEFLET LPVREFINGM AEVIKTAAIS DATA SEQUENCE SEEEFTALEE NAETILKAVR REVTPGEHRF EGTEEILKAR ILASARHKAY DATA SEQUENCE VVSAXXXXGG LRNLLNWGHS IGHAIEAILT PQILHGECVA IGMVKEAELA DATA SEQUENCE RHLGILKGVA VSRIVKCLAA YGLPTSLKDA RIRKLTAGKH CSVDQLMFNM DATA SEQUENCE ALXXXXXXXX KKIVLLSAIG TPYETRASVV ANEDIRVVLA 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.516 175.510 0.010 0.000 1.280 3 N CA 0.000 53.074 53.050 0.040 0.000 0.885 3 N CB 0.000 38.516 38.487 0.049 0.000 1.341 4 P HA 0.229 nan 4.420 nan 0.000 0.271 4 P C -0.851 176.425 177.300 -0.040 0.000 1.220 4 P CA 0.407 63.454 63.100 -0.089 0.000 0.768 4 P CB 0.977 32.529 31.700 -0.247 0.000 0.848 5 T N 3.865 118.398 114.554 -0.036 0.000 2.870 5 T HA 0.191 4.541 4.350 0.000 0.000 0.300 5 T C 0.203 174.887 174.700 -0.027 0.000 0.989 5 T CA -0.176 61.913 62.100 -0.019 0.000 1.139 5 T CB 0.269 69.129 68.868 -0.014 0.000 0.920 5 T HN 0.260 nan 8.240 nan 0.000 0.537 6 K N 2.802 123.192 120.400 -0.016 0.000 2.259 6 K HA 0.655 4.975 4.320 0.000 0.000 0.252 6 K C -0.722 175.866 176.600 -0.019 0.000 0.936 6 K CA -0.691 55.585 56.287 -0.019 0.000 0.810 6 K CB 2.050 34.546 32.500 -0.006 0.000 1.143 6 K HN 0.468 nan 8.250 nan 0.000 0.427 7 I N 1.295 121.848 120.570 -0.028 0.000 2.545 7 I HA 0.199 4.369 4.170 0.000 0.000 0.292 7 I C -0.433 175.666 176.117 -0.029 0.000 1.040 7 I CA -0.673 60.613 61.300 -0.023 0.000 1.068 7 I CB 2.333 40.320 38.000 -0.023 0.000 1.251 7 I HN 0.514 nan 8.210 nan 0.000 0.424 8 S N 6.220 121.909 115.700 -0.019 0.000 2.585 8 S HA 0.617 5.087 4.470 0.000 0.000 0.277 8 S C -0.460 174.123 174.600 -0.029 0.000 1.241 8 S CA -0.474 57.711 58.200 -0.025 0.000 1.041 8 S CB 1.521 64.712 63.200 -0.015 0.000 0.987 8 S HN 0.510 nan 8.310 nan 0.000 0.512 9 I N 3.075 123.618 120.570 -0.044 0.000 2.512 9 I HA 0.358 4.528 4.170 0.000 0.000 0.287 9 I C -0.593 175.491 176.117 -0.056 0.000 1.069 9 I CA -0.902 60.367 61.300 -0.051 0.000 1.056 9 I CB 0.599 38.561 38.000 -0.064 0.000 1.229 9 I HN 0.753 nan 8.210 nan 0.000 0.429 10 L N 7.853 129.044 121.223 -0.053 0.000 3.717 10 L HA -0.260 4.080 4.340 0.000 0.000 0.414 10 L C 1.077 177.920 176.870 -0.045 0.000 1.228 10 L CA 0.824 55.633 54.840 -0.053 0.000 0.918 10 L CB -1.904 40.119 42.059 -0.059 0.000 1.865 10 L HN 1.153 nan 8.230 nan 0.000 0.922 11 G N -0.893 107.885 108.800 -0.036 0.000 2.205 11 G HA2 -0.298 3.662 3.960 0.000 0.000 0.261 11 G HA3 -0.298 3.662 3.960 0.000 0.000 0.261 11 G C 0.319 175.201 174.900 -0.030 0.000 0.980 11 G CA 0.557 45.641 45.100 -0.028 0.000 0.632 11 G HN 0.490 nan 8.290 nan 0.000 0.533 12 R N 0.328 120.804 120.500 -0.040 0.000 2.589 12 R HA 0.519 4.859 4.340 0.000 0.000 0.293 12 R C -0.408 175.865 176.300 -0.044 0.000 0.963 12 R CA -0.757 55.318 56.100 -0.043 0.000 0.905 12 R CB 1.391 31.655 30.300 -0.059 0.000 1.144 12 R HN 0.249 nan 8.270 nan 0.000 0.459 13 E N 1.611 121.789 120.200 -0.036 0.000 1.852 13 E HA -0.007 4.344 4.350 0.000 0.000 0.276 13 E C 0.416 176.982 176.600 -0.057 0.000 1.163 13 E CA -0.087 56.291 56.400 -0.036 0.000 1.117 13 E CB 0.457 30.147 29.700 -0.017 0.000 1.124 13 E HN 0.633 nan 8.360 nan 0.000 0.458 14 S N 1.615 117.265 115.700 -0.083 0.000 2.486 14 S HA 0.080 4.550 4.470 0.000 0.000 0.220 14 S C 0.875 175.379 174.600 -0.161 0.000 1.011 14 S CA -0.160 57.963 58.200 -0.128 0.000 0.921 14 S CB 0.158 63.270 63.200 -0.147 0.000 0.785 14 S HN 0.269 nan 8.310 nan 0.000 0.517 15 I N 2.154 122.653 120.570 -0.118 0.000 2.371 15 I HA 0.352 4.522 4.170 0.000 0.000 0.290 15 I C -1.104 174.957 176.117 -0.093 0.000 1.028 15 I CA -0.658 60.573 61.300 -0.115 0.000 1.345 15 I CB 1.151 39.104 38.000 -0.078 0.000 1.407 15 I HN 0.158 nan 8.210 nan 0.000 0.501 16 I N 6.522 127.032 120.570 -0.100 0.000 2.447 16 I HA 0.560 4.730 4.170 0.000 0.000 0.287 16 I C -0.094 175.997 176.117 -0.043 0.000 1.023 16 I CA -0.074 61.190 61.300 -0.060 0.000 1.083 16 I CB 1.824 39.819 38.000 -0.008 0.000 1.245 16 I HN 0.559 nan 8.210 nan 0.000 0.434 17 A N 4.017 126.797 122.820 -0.066 0.000 2.414 17 A HA 0.937 5.258 4.320 0.000 0.000 0.306 17 A C -1.254 176.283 177.584 -0.078 0.000 1.054 17 A CA -0.321 51.677 52.037 -0.066 0.000 0.724 17 A CB 1.597 20.560 19.000 -0.061 0.000 1.267 17 A HN 0.639 nan 8.150 nan 0.000 0.418 18 D N -0.413 119.935 120.400 -0.087 0.000 2.983 18 D HA 0.272 4.913 4.640 0.000 0.000 0.269 18 D C -1.596 174.676 176.300 -0.047 0.000 1.121 18 D CA -0.359 53.620 54.000 -0.034 0.000 0.724 18 D CB 0.335 41.110 40.800 -0.041 0.000 1.381 18 D HN 0.320 nan 8.370 nan 0.000 0.442 19 F N 1.630 121.548 119.950 -0.053 0.000 2.495 19 F HA 0.440 4.967 4.527 0.000 0.000 0.365 19 F C 1.885 177.647 175.800 -0.063 0.000 1.090 19 F CA 1.847 59.809 58.000 -0.064 0.000 1.235 19 F CB 1.315 40.274 39.000 -0.069 0.000 1.119 19 F HN 0.614 nan 8.300 nan 0.000 0.562 20 G N 3.146 111.992 108.800 0.077 0.000 2.157 20 G HA2 -0.276 3.684 3.960 0.000 0.000 0.239 20 G HA3 -0.276 3.684 3.960 0.000 0.000 0.239 20 G C 1.002 175.950 174.900 0.079 0.000 0.982 20 G CA 0.207 45.351 45.100 0.073 0.000 0.650 20 G HN 0.649 nan 8.290 nan 0.000 0.527 21 L N -0.874 120.377 121.223 0.046 0.000 2.079 21 L HA -0.063 4.277 4.340 0.000 0.000 0.210 21 L C 2.626 179.607 176.870 0.185 0.000 1.081 21 L CA 2.020 56.917 54.840 0.095 0.000 0.752 21 L CB -0.355 41.730 42.059 0.042 0.000 0.896 21 L HN 0.579 nan 8.230 nan 0.000 0.433 22 W N 1.470 122.729 121.300 -0.068 0.000 2.363 22 W HA -0.197 4.463 4.660 0.000 0.000 0.296 22 W C 2.529 179.123 176.519 0.125 0.000 1.212 22 W CA 1.286 58.635 57.345 0.006 0.000 1.260 22 W CB -0.021 29.351 29.460 -0.148 0.000 1.131 22 W HN 0.123 nan 8.180 nan 0.000 0.530 23 R N -0.089 120.510 120.500 0.165 0.000 2.090 23 R HA -0.086 4.254 4.340 0.000 0.000 0.228 23 R C 1.092 177.410 176.300 0.030 0.000 1.110 23 R CA 1.596 57.747 56.100 0.085 0.000 0.973 23 R CB -0.385 30.000 30.300 0.141 0.000 0.869 23 R HN 0.384 nan 8.270 nan 0.000 0.440 24 N N -2.203 116.537 118.700 0.067 0.000 2.301 24 N HA -0.014 4.726 4.740 0.000 0.000 0.247 24 N C -0.157 175.414 175.510 0.102 0.000 1.347 24 N CA -0.085 52.996 53.050 0.052 0.000 0.844 24 N CB 0.559 39.083 38.487 0.061 0.000 1.332 24 N HN 0.126 nan 8.380 nan 0.000 0.494 25 Y N 0.373 120.647 120.300 -0.044 0.000 2.844 25 Y HA 0.248 4.798 4.550 0.000 0.000 0.256 25 Y C 1.836 177.675 175.900 -0.102 0.000 1.134 25 Y CA 0.274 58.349 58.100 -0.042 0.000 1.209 25 Y CB 0.152 38.615 38.460 0.005 0.000 1.418 25 Y HN -0.138 nan 8.280 nan 0.000 0.459 26 V N 1.539 121.488 119.914 0.059 0.000 2.231 26 V HA -0.372 3.748 4.120 0.000 0.000 0.248 26 V C 2.633 178.676 176.094 -0.084 0.000 1.054 26 V CA 2.419 64.606 62.300 -0.189 0.000 1.015 26 V CB -1.643 30.050 31.823 -0.217 0.000 0.638 26 V HN 0.525 nan 8.190 nan 0.000 0.444 27 A N -0.171 122.623 122.820 -0.044 0.000 1.884 27 A HA -0.344 3.976 4.320 0.000 0.000 0.219 27 A C 2.256 179.698 177.584 -0.236 0.000 1.197 27 A CA 2.671 54.601 52.037 -0.179 0.000 0.637 27 A CB -0.626 18.121 19.000 -0.422 0.000 0.827 27 A HN 0.545 nan 8.150 nan 0.000 0.450 28 K N -0.737 119.513 120.400 -0.250 0.000 2.057 28 K HA -0.156 4.164 4.320 0.000 0.000 0.207 28 K C 1.857 178.329 176.600 -0.213 0.000 1.049 28 K CA 1.594 57.731 56.287 -0.251 0.000 0.931 28 K CB -0.264 32.082 32.500 -0.256 0.000 0.714 28 K HN 0.578 nan 8.250 nan 0.000 0.440 29 D N 0.212 120.466 120.400 -0.243 0.000 2.144 29 D HA -0.097 4.543 4.640 0.000 0.000 0.200 29 D C 1.605 177.943 176.300 0.064 0.000 0.978 29 D CA 0.853 54.777 54.000 -0.126 0.000 0.833 29 D CB 0.111 40.861 40.800 -0.083 0.000 0.961 29 D HN 0.058 nan 8.370 nan 0.000 0.470 30 L N 0.084 121.358 121.223 0.085 0.000 2.056 30 L HA -0.137 4.203 4.340 0.000 0.000 0.207 30 L C 2.228 179.202 176.870 0.174 0.000 1.078 30 L CA 0.446 55.407 54.840 0.202 0.000 0.749 30 L CB -0.292 41.869 42.059 0.170 0.000 0.901 30 L HN 0.191 nan 8.230 nan 0.000 0.433 31 I N -0.200 120.359 120.570 -0.017 0.000 2.315 31 I HA -0.227 3.944 4.170 0.000 0.000 0.248 31 I C 2.756 178.904 176.117 0.051 0.000 1.117 31 I CA 1.910 63.210 61.300 -0.000 0.000 1.404 31 I CB -1.125 36.761 38.000 -0.191 0.000 1.071 31 I HN 0.364 nan 8.210 nan 0.000 0.419 32 S N -0.473 115.233 115.700 0.009 0.000 2.439 32 S HA -0.034 4.436 4.470 0.000 0.000 0.224 32 S C 1.455 176.086 174.600 0.051 0.000 1.029 32 S CA 0.618 58.826 58.200 0.013 0.000 0.946 32 S CB -0.050 63.132 63.200 -0.030 0.000 0.797 32 S HN 0.284 nan 8.310 nan 0.000 0.504 33 D N -0.062 120.386 120.400 0.081 0.000 2.355 33 D HA 0.272 4.912 4.640 0.000 0.000 0.206 33 D C 0.028 176.404 176.300 0.128 0.000 1.010 33 D CA 0.318 54.377 54.000 0.098 0.000 0.875 33 D CB 0.477 41.345 40.800 0.112 0.000 0.966 33 D HN 0.399 nan 8.370 nan 0.000 0.512 34 C N 0.967 120.381 119.300 0.191 0.000 2.814 34 C HA 0.386 4.846 4.460 0.000 0.000 0.242 34 C C 0.481 175.623 174.990 0.254 0.000 1.704 34 C CA -1.139 58.010 59.018 0.218 0.000 1.608 34 C CB -1.285 26.633 27.740 0.297 0.000 2.939 34 C HN 0.124 nan 8.230 nan 0.000 0.512 35 S N 1.814 117.628 115.700 0.189 0.000 2.642 35 S HA 0.271 4.741 4.470 0.000 0.000 0.308 35 S C 0.116 174.779 174.600 0.105 0.000 1.255 35 S CA 1.090 59.399 58.200 0.182 0.000 1.057 35 S CB 0.246 63.510 63.200 0.107 0.000 0.785 35 S HN 0.826 nan 8.310 nan 0.000 0.500 36 S N 2.038 117.792 115.700 0.090 0.000 2.615 36 S HA 0.489 4.959 4.470 0.000 0.000 0.268 36 S C 0.682 175.281 174.600 -0.002 0.000 1.146 36 S CA 0.020 58.169 58.200 -0.085 0.000 0.818 36 S CB 0.802 63.765 63.200 -0.395 0.000 1.111 36 S HN 0.975 nan 8.310 nan 0.000 0.465 37 T N -0.624 113.918 114.554 -0.019 0.000 3.051 37 T HA 0.303 4.653 4.350 0.000 0.000 0.255 37 T C 0.457 175.201 174.700 0.073 0.000 1.085 37 T CA 0.525 62.663 62.100 0.063 0.000 1.109 37 T CB -0.216 68.676 68.868 0.039 0.000 0.921 37 T HN 0.560 nan 8.240 nan 0.000 0.488 38 T N 1.573 116.078 114.554 -0.083 0.000 2.879 38 T HA 0.575 4.925 4.350 0.000 0.000 0.290 38 T C -1.859 172.687 174.700 -0.257 0.000 0.993 38 T CA -0.553 61.510 62.100 -0.061 0.000 0.975 38 T CB 1.276 70.114 68.868 -0.050 0.000 0.981 38 T HN 0.199 nan 8.240 nan 0.000 0.439 39 Y N 1.108 121.453 120.300 0.076 0.000 2.376 39 Y HA 0.605 5.155 4.550 0.000 0.000 0.340 39 Y C -0.226 175.703 175.900 0.048 0.000 0.965 39 Y CA -1.089 57.057 58.100 0.077 0.000 1.078 39 Y CB 1.656 40.155 38.460 0.066 0.000 1.193 39 Y HN 0.332 nan 8.280 nan 0.000 0.452 40 V N 5.461 125.502 119.914 0.211 0.000 2.378 40 V HA 0.349 4.469 4.120 0.000 0.000 0.288 40 V C -0.573 175.664 176.094 0.239 0.000 1.016 40 V CA -0.852 61.585 62.300 0.227 0.000 0.840 40 V CB 1.701 33.629 31.823 0.175 0.000 0.994 40 V HN 0.659 nan 8.190 nan 0.000 0.431 41 L N 6.476 127.846 121.223 0.244 0.000 2.272 41 L HA 0.704 5.044 4.340 0.000 0.000 0.289 41 L C -0.885 176.074 176.870 0.149 0.000 1.032 41 L CA -0.303 54.655 54.840 0.196 0.000 0.810 41 L CB 1.501 43.686 42.059 0.210 0.000 1.205 41 L HN 0.442 nan 8.230 nan 0.000 0.422 42 V N 4.403 124.378 119.914 0.101 0.000 2.495 42 V HA 0.692 4.812 4.120 0.000 0.000 0.298 42 V C 0.024 176.135 176.094 0.029 0.000 1.031 42 V CA -0.260 62.078 62.300 0.063 0.000 0.871 42 V CB 1.692 33.522 31.823 0.012 0.000 0.988 42 V HN 0.896 nan 8.190 nan 0.000 0.432 43 T N 2.280 116.850 114.554 0.028 0.000 2.665 43 T HA 0.474 4.824 4.350 0.000 0.000 0.303 43 T C -1.994 172.705 174.700 -0.002 0.000 1.334 43 T CA -0.420 61.671 62.100 -0.016 0.000 1.011 43 T CB 1.921 70.771 68.868 -0.031 0.000 1.573 43 T HN 0.911 nan 8.240 nan 0.000 0.492 44 D N -0.848 119.540 120.400 -0.020 0.000 2.384 44 D HA 0.387 5.027 4.640 0.000 0.000 0.250 44 D C 1.505 177.797 176.300 -0.014 0.000 1.029 44 D CA 0.195 54.187 54.000 -0.014 0.000 0.990 44 D CB 0.659 41.450 40.800 -0.014 0.000 1.175 44 D HN 0.587 nan 8.370 nan 0.000 0.532 45 T N -1.924 112.618 114.554 -0.020 0.000 2.881 45 T HA -0.158 4.192 4.350 0.000 0.000 0.270 45 T C 1.187 175.890 174.700 0.004 0.000 1.068 45 T CA 0.924 63.015 62.100 -0.015 0.000 1.131 45 T CB -0.433 68.419 68.868 -0.027 0.000 0.871 45 T HN 0.301 nan 8.240 nan 0.000 0.479 46 N N 1.682 120.387 118.700 0.008 0.000 2.080 46 N HA 0.101 4.841 4.740 0.000 0.000 0.189 46 N C 1.956 177.494 175.510 0.047 0.000 1.036 46 N CA 1.348 54.412 53.050 0.023 0.000 0.846 46 N CB -0.415 38.086 38.487 0.023 0.000 1.015 46 N HN 0.441 nan 8.380 nan 0.000 0.423 47 I N 0.745 121.344 120.570 0.048 0.000 2.179 47 I HA -0.141 4.029 4.170 0.000 0.000 0.242 47 I C 2.486 178.689 176.117 0.142 0.000 1.088 47 I CA 1.336 62.695 61.300 0.098 0.000 1.357 47 I CB -0.755 37.231 38.000 -0.022 0.000 1.051 47 I HN 0.138 nan 8.210 nan 0.000 0.409 48 G N 0.717 109.563 108.800 0.078 0.000 2.440 48 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 48 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 48 G C 1.796 176.759 174.900 0.105 0.000 1.154 48 G CA 1.180 46.342 45.100 0.103 0.000 0.767 48 G HN 0.510 nan 8.290 nan 0.000 0.552 49 S N 0.239 115.973 115.700 0.057 0.000 2.440 49 S HA -0.010 4.460 4.470 0.000 0.000 0.238 49 S C 2.200 176.807 174.600 0.011 0.000 1.010 49 S CA 1.247 59.467 58.200 0.035 0.000 0.972 49 S CB -0.266 62.943 63.200 0.014 0.000 0.774 49 S HN 0.416 nan 8.310 nan 0.000 0.501 50 I N -1.485 119.074 120.570 -0.018 0.000 2.810 50 I HA 0.123 4.294 4.170 0.000 0.000 0.262 50 I C 1.599 177.536 176.117 -0.300 0.000 1.131 50 I CA 0.723 61.893 61.300 -0.216 0.000 1.453 50 I CB -0.034 37.721 38.000 -0.407 0.000 1.161 50 I HN 0.215 nan 8.210 nan 0.000 0.444 51 Y N -0.121 120.296 120.300 0.195 0.000 2.442 51 Y HA 0.114 4.664 4.550 0.000 0.000 0.250 51 Y C 2.494 178.725 175.900 0.551 0.000 1.113 51 Y CA 0.241 58.555 58.100 0.356 0.000 1.273 51 Y CB -0.228 38.346 38.460 0.190 0.000 1.138 51 Y HN -0.062 nan 8.280 nan 0.000 0.522 52 T N 1.100 115.939 114.554 0.474 0.000 2.812 52 T HA -0.070 4.280 4.350 0.000 0.000 0.264 52 T C -0.646 174.283 174.700 0.382 0.000 1.042 52 T CA 1.228 63.606 62.100 0.463 0.000 1.140 52 T CB -1.010 68.032 68.868 0.290 0.000 0.870 52 T HN 0.150 nan 8.240 nan 0.000 0.445 53 P HA -0.132 nan 4.420 nan 0.000 0.215 53 P C 2.005 179.413 177.300 0.180 0.000 1.157 53 P CA 1.592 64.801 63.100 0.181 0.000 0.874 53 P CB -0.218 31.556 31.700 0.124 0.000 0.790 54 S N -1.662 114.174 115.700 0.226 0.000 2.382 54 S HA -0.188 4.282 4.470 0.000 0.000 0.228 54 S C 1.940 176.600 174.600 0.100 0.000 1.027 54 S CA 0.866 59.164 58.200 0.165 0.000 0.991 54 S CB -1.709 61.620 63.200 0.215 0.000 0.823 54 S HN 0.021 nan 8.310 nan 0.000 0.469 55 F N 2.735 122.680 119.950 -0.008 0.000 2.206 55 F HA 0.096 4.623 4.527 -0.000 0.000 0.298 55 F C 2.313 178.076 175.800 -0.061 0.000 1.090 55 F CA 1.436 59.295 58.000 -0.235 0.000 1.323 55 F CB -0.415 38.389 39.000 -0.327 0.000 1.028 55 F HN 0.221 nan 8.300 nan 0.000 0.492 56 E N -0.297 119.946 120.200 0.071 0.000 2.118 56 E HA -0.291 4.059 4.350 0.000 0.000 0.195 56 E C 1.985 178.553 176.600 -0.053 0.000 0.992 56 E CA 1.486 57.889 56.400 0.005 0.000 0.804 56 E CB -0.252 29.501 29.700 0.089 0.000 0.741 56 E HN 0.373 nan 8.360 nan 0.000 0.458 57 E N 1.090 121.260 120.200 -0.049 0.000 2.046 57 E HA -0.105 4.245 4.350 0.000 0.000 0.190 57 E C 1.895 178.411 176.600 -0.139 0.000 0.982 57 E CA 1.377 57.741 56.400 -0.061 0.000 0.800 57 E CB -0.274 29.410 29.700 -0.027 0.000 0.756 57 E HN 0.197 nan 8.360 nan 0.000 0.449 58 A N -0.073 122.614 122.820 -0.221 0.000 1.908 58 A HA -0.143 4.177 4.320 0.000 0.000 0.218 58 A C 2.256 179.606 177.584 -0.391 0.000 1.181 58 A CA 1.499 53.357 52.037 -0.298 0.000 0.627 58 A CB -1.005 17.781 19.000 -0.356 0.000 0.818 58 A HN 0.452 nan 8.150 nan 0.000 0.445 59 F N 0.362 119.901 119.950 -0.685 0.000 2.113 59 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 59 F C 2.404 177.999 175.800 -0.342 0.000 1.103 59 F CA 1.884 59.507 58.000 -0.629 0.000 1.248 59 F CB -0.229 38.322 39.000 -0.749 0.000 0.999 59 F HN 0.102 nan 8.300 nan 0.000 0.475 60 R N 0.428 120.883 120.500 -0.074 0.000 2.096 60 R HA -0.234 4.106 4.340 0.000 0.000 0.240 60 R C 2.367 178.564 176.300 -0.173 0.000 1.139 60 R CA 2.115 58.174 56.100 -0.068 0.000 0.952 60 R CB -0.514 29.780 30.300 -0.010 0.000 0.854 60 R HN 0.260 nan 8.270 nan 0.000 0.436 61 K N 0.231 120.523 120.400 -0.180 0.000 2.032 61 K HA -0.223 4.097 4.320 0.000 0.000 0.209 61 K C 2.219 178.684 176.600 -0.224 0.000 1.048 61 K CA 1.604 57.790 56.287 -0.169 0.000 0.927 61 K CB -0.012 32.400 32.500 -0.146 0.000 0.712 61 K HN -0.108 nan 8.250 nan 0.000 0.441 62 R N 0.705 121.010 120.500 -0.326 0.000 2.092 62 R HA 0.025 4.366 4.340 0.000 0.000 0.231 62 R C 1.788 177.846 176.300 -0.403 0.000 1.119 62 R CA 1.731 57.614 56.100 -0.363 0.000 0.970 62 R CB -0.787 29.250 30.300 -0.438 0.000 0.864 62 R HN 0.284 nan 8.270 nan 0.000 0.440 63 A N 0.098 122.584 122.820 -0.558 0.000 2.066 63 A HA 0.139 4.459 4.320 0.000 0.000 0.218 63 A C 2.239 179.687 177.584 -0.227 0.000 1.157 63 A CA 1.218 52.977 52.037 -0.465 0.000 0.670 63 A CB -0.697 17.945 19.000 -0.597 0.000 0.804 63 A HN 0.444 nan 8.150 nan 0.000 0.453 64 A N 0.007 122.712 122.820 -0.191 0.000 1.972 64 A HA -0.191 4.129 4.320 0.000 0.000 0.219 64 A C 1.978 179.505 177.584 -0.095 0.000 1.169 64 A CA 1.695 53.664 52.037 -0.113 0.000 0.635 64 A CB -0.436 18.505 19.000 -0.098 0.000 0.810 64 A HN 0.666 nan 8.150 nan 0.000 0.446 65 E N -1.049 119.083 120.200 -0.114 0.000 2.208 65 E HA -0.074 4.277 4.350 0.000 0.000 0.193 65 E C -0.359 176.197 176.600 -0.073 0.000 0.988 65 E CA 0.139 56.486 56.400 -0.088 0.000 0.828 65 E CB -0.047 29.594 29.700 -0.098 0.000 0.763 65 E HN 0.499 nan 8.360 nan 0.000 0.478 66 I N 0.367 120.887 120.570 -0.084 0.000 2.499 66 I HA 0.146 4.316 4.170 0.000 0.000 0.296 66 I C 0.138 176.235 176.117 -0.033 0.000 0.992 66 I CA 0.101 61.368 61.300 -0.055 0.000 1.297 66 I CB 1.950 39.916 38.000 -0.057 0.000 1.410 66 I HN -0.213 nan 8.210 nan 0.000 0.507 67 T N 5.690 120.236 114.554 -0.015 0.000 3.071 67 T HA 0.582 4.932 4.350 0.000 0.000 0.311 67 T C -2.601 172.103 174.700 0.007 0.000 1.042 67 T CA -1.154 60.944 62.100 -0.004 0.000 1.028 67 T CB 0.793 69.657 68.868 -0.008 0.000 1.068 67 T HN 0.560 nan 8.240 nan 0.000 0.451 68 P HA 0.354 nan 4.420 nan 0.000 0.271 68 P C -0.447 176.870 177.300 0.028 0.000 1.216 68 P CA -0.405 62.708 63.100 0.021 0.000 0.776 68 P CB 0.703 32.419 31.700 0.027 0.000 0.881 69 S N 3.667 119.382 115.700 0.025 0.000 2.531 69 S HA 0.238 4.708 4.470 0.000 0.000 0.279 69 S C -1.566 173.088 174.600 0.090 0.000 1.305 69 S CA -0.642 57.575 58.200 0.028 0.000 1.058 69 S CB -0.029 63.177 63.200 0.010 0.000 0.899 69 S HN 0.500 nan 8.310 nan 0.000 0.493 70 P HA 0.266 nan 4.420 nan 0.000 0.274 70 P C -0.804 176.740 177.300 0.406 0.000 1.256 70 P CA -0.663 62.616 63.100 0.299 0.000 0.795 70 P CB 0.604 32.591 31.700 0.479 0.000 1.038 71 R N 0.180 120.912 120.500 0.387 0.000 2.732 71 R HA 0.761 5.101 4.340 0.000 0.000 0.278 71 R C -1.082 175.311 176.300 0.154 0.000 0.976 71 R CA -1.186 55.079 56.100 0.275 0.000 0.963 71 R CB 0.850 31.233 30.300 0.139 0.000 1.150 71 R HN 0.293 nan 8.270 nan 0.000 0.478 72 L N 3.023 124.190 121.223 -0.093 0.000 2.343 72 L HA 0.457 4.797 4.340 0.000 0.000 0.278 72 L C -1.574 175.282 176.870 -0.023 0.000 0.996 72 L CA -0.615 54.034 54.840 -0.318 0.000 0.831 72 L CB 1.533 43.058 42.059 -0.891 0.000 1.232 72 L HN 0.661 nan 8.230 nan 0.000 0.413 73 L N 6.095 127.380 121.223 0.102 0.000 2.317 73 L HA 0.601 4.941 4.340 0.000 0.000 0.281 73 L C -0.614 176.498 176.870 0.403 0.000 1.024 73 L CA -0.575 54.425 54.840 0.266 0.000 0.810 73 L CB 1.853 44.035 42.059 0.205 0.000 1.240 73 L HN 0.529 nan 8.230 nan 0.000 0.427 74 I N 2.322 123.131 120.570 0.398 0.000 2.465 74 I HA 0.313 4.483 4.170 0.000 0.000 0.291 74 I C -1.306 174.785 176.117 -0.043 0.000 1.014 74 I CA -0.676 60.752 61.300 0.213 0.000 1.093 74 I CB 2.040 40.125 38.000 0.142 0.000 1.267 74 I HN 0.429 nan 8.210 nan 0.000 0.431 75 Y N 6.343 126.437 120.300 -0.344 0.000 2.328 75 Y HA 0.449 4.999 4.550 0.000 0.000 0.336 75 Y C -0.694 175.015 175.900 -0.318 0.000 0.960 75 Y CA -0.777 56.930 58.100 -0.655 0.000 1.134 75 Y CB 1.162 39.055 38.460 -0.946 0.000 1.166 75 Y HN 0.463 nan 8.280 nan 0.000 0.464 76 N N 6.494 124.888 118.700 -0.509 0.000 2.469 76 N HA 0.305 5.045 4.740 0.000 0.000 0.253 76 N C -0.592 174.762 175.510 -0.260 0.000 0.970 76 N CA -0.548 52.355 53.050 -0.246 0.000 0.940 76 N CB 1.223 39.593 38.487 -0.195 0.000 1.128 76 N HN 0.518 nan 8.380 nan 0.000 0.503 77 R N 1.524 122.013 120.500 -0.018 0.000 2.549 77 R HA 0.540 4.880 4.340 0.000 0.000 0.267 77 R C -2.244 174.050 176.300 -0.011 0.000 1.045 77 R CA -1.862 54.264 56.100 0.043 0.000 1.115 77 R CB 0.358 30.740 30.300 0.137 0.000 1.121 77 R HN 0.284 nan 8.270 nan 0.000 0.543 78 P HA 0.157 nan 4.420 nan 0.000 0.275 78 P C -2.269 175.029 177.300 -0.004 0.000 1.228 78 P CA -1.002 62.090 63.100 -0.012 0.000 0.786 78 P CB 0.250 31.945 31.700 -0.008 0.000 0.927 79 P HA 0.295 nan 4.420 nan 0.000 0.274 79 P C -0.097 177.202 177.300 -0.001 0.000 1.246 79 P CA 0.358 63.456 63.100 -0.004 0.000 0.795 79 P CB 0.481 32.180 31.700 -0.002 0.000 1.006 80 G N 1.030 109.829 108.800 -0.002 0.000 2.650 80 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 80 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 80 G C 0.658 175.557 174.900 -0.002 0.000 1.205 80 G CA 0.070 45.170 45.100 -0.000 0.000 0.781 80 G HN 0.613 nan 8.290 nan 0.000 0.648 81 E N -0.239 119.960 120.200 -0.002 0.000 2.333 81 E HA -0.146 4.204 4.350 0.000 0.000 0.198 81 E C 2.430 179.029 176.600 -0.002 0.000 1.007 81 E CA 1.769 58.166 56.400 -0.005 0.000 0.845 81 E CB -0.268 29.428 29.700 -0.007 0.000 0.766 81 E HN 1.407 nan 8.360 nan 0.000 0.507 82 V N -0.698 119.216 119.914 0.001 0.000 2.568 82 V HA -0.225 3.895 4.120 0.000 0.000 0.253 82 V C 2.098 178.196 176.094 0.006 0.000 1.072 82 V CA 1.929 64.231 62.300 0.003 0.000 1.084 82 V CB -0.565 31.261 31.823 0.004 0.000 0.676 82 V HN 0.161 nan 8.190 nan 0.000 0.469 83 S N -0.632 115.072 115.700 0.006 0.000 2.522 83 S HA 0.045 4.515 4.470 0.000 0.000 0.227 83 S C 1.235 175.840 174.600 0.008 0.000 0.986 83 S CA 0.543 58.750 58.200 0.011 0.000 0.929 83 S CB -0.369 62.840 63.200 0.015 0.000 0.769 83 S HN 0.674 nan 8.310 nan 0.000 0.529 84 K N 3.137 123.540 120.400 0.005 0.000 2.278 84 K HA 0.131 4.452 4.320 0.000 0.000 0.237 84 K C -0.321 176.289 176.600 0.017 0.000 1.229 84 K CA -0.257 56.035 56.287 0.009 0.000 1.155 84 K CB -0.202 32.297 32.500 -0.001 0.000 1.590 84 K HN 0.371 nan 8.250 nan 0.000 0.290 85 S N -0.148 115.565 115.700 0.021 0.000 2.697 85 S HA 0.378 4.848 4.470 0.000 0.000 0.289 85 S C 0.720 175.338 174.600 0.030 0.000 1.149 85 S CA -1.061 57.154 58.200 0.025 0.000 0.850 85 S CB 1.607 64.816 63.200 0.015 0.000 1.151 85 S HN 0.439 nan 8.310 nan 0.000 0.491 86 R N 0.005 120.524 120.500 0.032 0.000 2.081 86 R HA -0.119 4.222 4.340 0.000 0.000 0.235 86 R C 2.319 178.618 176.300 -0.001 0.000 1.131 86 R CA 1.832 57.946 56.100 0.023 0.000 0.960 86 R CB -0.500 29.814 30.300 0.023 0.000 0.856 86 R HN 0.739 nan 8.270 nan 0.000 0.436 87 Q N 0.210 120.013 119.800 0.005 0.000 2.050 87 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 87 Q C 1.779 177.779 176.000 0.001 0.000 0.980 87 Q CA 2.272 58.078 55.803 0.005 0.000 0.840 87 Q CB -0.302 28.444 28.738 0.013 0.000 0.898 87 Q HN 0.189 nan 8.270 nan 0.000 0.424 88 T N 0.406 114.959 114.554 -0.001 0.000 2.821 88 T HA -0.125 4.225 4.350 0.000 0.000 0.267 88 T C 1.577 176.230 174.700 -0.078 0.000 1.046 88 T CA 1.429 63.520 62.100 -0.015 0.000 1.139 88 T CB -0.225 68.641 68.868 -0.004 0.000 0.871 88 T HN 0.372 nan 8.240 nan 0.000 0.454 89 K N 1.190 121.547 120.400 -0.072 0.000 2.032 89 K HA -0.059 4.261 4.320 0.000 0.000 0.209 89 K C 2.481 179.009 176.600 -0.121 0.000 1.048 89 K CA 1.341 57.554 56.287 -0.123 0.000 0.927 89 K CB -0.343 32.079 32.500 -0.129 0.000 0.712 89 K HN 0.260 nan 8.250 nan 0.000 0.441 90 A N 1.478 124.254 122.820 -0.075 0.000 1.902 90 A HA -0.190 4.130 4.320 0.000 0.000 0.217 90 A C 1.700 179.277 177.584 -0.011 0.000 1.181 90 A CA 1.997 54.008 52.037 -0.044 0.000 0.623 90 A CB -0.625 18.360 19.000 -0.024 0.000 0.818 90 A HN 0.431 nan 8.150 nan 0.000 0.443 91 D N 0.137 120.535 120.400 -0.003 0.000 2.117 91 D HA -0.131 4.509 4.640 0.000 0.000 0.197 91 D C 1.866 178.187 176.300 0.036 0.000 0.987 91 D CA 1.255 55.290 54.000 0.058 0.000 0.829 91 D CB -0.372 40.491 40.800 0.105 0.000 0.961 91 D HN 0.536 nan 8.370 nan 0.000 0.460 92 I N 1.115 121.557 120.570 -0.214 0.000 2.226 92 I HA -0.239 3.931 4.170 0.000 0.000 0.245 92 I C 2.245 178.361 176.117 -0.001 0.000 1.100 92 I CA 1.115 62.173 61.300 -0.404 0.000 1.374 92 I CB -0.249 37.387 38.000 -0.606 0.000 1.057 92 I HN 0.006 nan 8.210 nan 0.000 0.413 93 E N 0.873 121.069 120.200 -0.007 0.000 2.031 93 E HA -0.238 4.112 4.350 0.000 0.000 0.193 93 E C 1.770 178.465 176.600 0.160 0.000 0.994 93 E CA 1.506 57.966 56.400 0.101 0.000 0.800 93 E CB -0.178 29.565 29.700 0.072 0.000 0.752 93 E HN 0.452 nan 8.360 nan 0.000 0.447 94 D N 0.234 120.710 120.400 0.128 0.000 2.123 94 D HA -0.182 4.458 4.640 0.000 0.000 0.196 94 D C 1.502 177.908 176.300 0.177 0.000 0.992 94 D CA 0.838 54.916 54.000 0.130 0.000 0.833 94 D CB -0.491 40.378 40.800 0.115 0.000 0.954 94 D HN 0.302 nan 8.370 nan 0.000 0.455 95 W N 1.135 122.469 121.300 0.056 0.000 2.358 95 W HA -0.137 4.523 4.660 0.001 0.000 0.303 95 W C 2.271 178.826 176.519 0.061 0.000 1.208 95 W CA 1.360 58.760 57.345 0.091 0.000 1.274 95 W CB -0.320 29.261 29.460 0.201 0.000 1.138 95 W HN -0.129 nan 8.180 nan 0.000 0.515 96 M N 0.005 119.583 119.600 -0.036 0.000 2.132 96 M HA -0.187 4.293 4.480 0.000 0.000 0.263 96 M C 2.099 178.314 176.300 -0.142 0.000 1.065 96 M CA 1.600 56.715 55.300 -0.309 0.000 1.122 96 M CB -0.694 31.744 32.600 -0.269 0.000 1.365 96 M HN 0.018 nan 8.290 nan 0.000 0.411 97 L N -0.957 120.295 121.223 0.048 0.000 2.291 97 L HA -0.098 4.242 4.340 0.000 0.000 0.214 97 L C 2.084 178.938 176.870 -0.027 0.000 1.120 97 L CA 0.583 55.460 54.840 0.062 0.000 0.799 97 L CB -0.316 41.788 42.059 0.075 0.000 0.925 97 L HN 0.188 nan 8.230 nan 0.000 0.446 98 S N -1.381 114.273 115.700 -0.077 0.000 2.558 98 S HA 0.040 4.510 4.470 0.000 0.000 0.217 98 S C 0.795 175.313 174.600 -0.136 0.000 0.975 98 S CA -0.024 58.128 58.200 -0.080 0.000 0.912 98 S CB -0.014 63.162 63.200 -0.039 0.000 0.776 98 S HN 0.296 nan 8.310 nan 0.000 0.526 99 Q N 1.956 121.624 119.800 -0.221 0.000 2.492 99 Q HA 0.226 4.566 4.340 0.000 0.000 0.238 99 Q C -0.505 175.429 176.000 -0.110 0.000 1.045 99 Q CA 0.425 56.099 55.803 -0.215 0.000 0.934 99 Q CB 0.112 28.670 28.738 -0.300 0.000 1.276 99 Q HN 0.268 nan 8.270 nan 0.000 0.521 100 N N 1.842 120.493 118.700 -0.082 0.000 2.569 100 N HA 0.312 5.052 4.740 0.000 0.000 0.254 100 N C -2.262 173.228 175.510 -0.032 0.000 1.004 100 N CA -0.902 52.121 53.050 -0.045 0.000 0.904 100 N CB 1.148 39.618 38.487 -0.028 0.000 1.165 100 N HN 0.351 nan 8.380 nan 0.000 0.513 101 P HA 0.407 nan 4.420 nan 0.000 0.276 101 P C -2.818 174.455 177.300 -0.044 0.000 1.261 101 P CA -1.293 61.791 63.100 -0.027 0.000 0.800 101 P CB 0.332 32.024 31.700 -0.013 0.000 1.066 102 P HA 0.029 nan 4.420 nan 0.000 0.269 102 P C -0.245 177.050 177.300 -0.008 0.000 1.215 102 P CA -0.133 62.948 63.100 -0.032 0.000 0.780 102 P CB 0.204 31.899 31.700 -0.007 0.000 0.898 103 C N 2.658 121.958 119.300 -0.000 0.000 2.648 103 C HA 0.436 4.896 4.460 0.000 0.000 0.415 103 C C 1.492 176.594 174.990 0.187 0.000 1.366 103 C CA 0.409 59.441 59.018 0.023 0.000 1.756 103 C CB -0.749 26.923 27.740 -0.112 0.000 2.549 103 C HN 0.677 nan 8.230 nan 0.000 0.597 104 G N 2.471 111.344 108.800 0.122 0.000 2.702 104 G HA2 0.343 4.303 3.960 0.000 0.000 0.254 104 G HA3 0.343 4.303 3.960 0.000 0.000 0.254 104 G C 0.689 175.686 174.900 0.161 0.000 1.380 104 G CA -0.614 44.560 45.100 0.123 0.000 1.042 104 G HN 0.737 nan 8.290 nan 0.000 0.557 105 R N -0.064 120.491 120.500 0.090 0.000 2.237 105 R HA -0.038 4.302 4.340 0.000 0.000 0.219 105 R C 1.461 177.817 176.300 0.094 0.000 1.080 105 R CA 1.277 57.435 56.100 0.097 0.000 0.995 105 R CB 0.085 30.416 30.300 0.053 0.000 0.875 105 R HN 0.658 nan 8.270 nan 0.000 0.462 106 D N -0.191 120.244 120.400 0.059 0.000 2.340 106 D HA -0.043 4.597 4.640 0.000 0.000 0.220 106 D C 0.011 176.304 176.300 -0.012 0.000 1.039 106 D CA 0.147 54.163 54.000 0.027 0.000 0.866 106 D CB -0.111 40.692 40.800 0.005 0.000 0.913 106 D HN -0.207 nan 8.370 nan 0.000 0.523 107 T N 0.696 115.257 114.554 0.011 0.000 2.934 107 T HA 0.165 4.516 4.350 0.000 0.000 0.306 107 T C 0.072 174.756 174.700 -0.026 0.000 1.042 107 T CA -0.067 62.006 62.100 -0.045 0.000 1.145 107 T CB 1.630 70.478 68.868 -0.033 0.000 0.982 107 T HN -0.099 nan 8.240 nan 0.000 0.544 108 V N 4.996 124.847 119.914 -0.104 0.000 2.334 108 V HA 0.286 4.406 4.120 0.000 0.000 0.281 108 V C 0.150 176.334 176.094 0.151 0.000 1.016 108 V CA -0.727 61.593 62.300 0.035 0.000 0.832 108 V CB 1.585 33.404 31.823 -0.007 0.000 0.999 108 V HN 0.703 nan 8.190 nan 0.000 0.439 109 V N 6.727 126.769 119.914 0.213 0.000 2.509 109 V HA 0.464 4.584 4.120 0.000 0.000 0.284 109 V C 0.014 176.290 176.094 0.303 0.000 1.047 109 V CA -0.347 62.087 62.300 0.224 0.000 0.952 109 V CB 1.653 33.575 31.823 0.165 0.000 0.988 109 V HN 0.654 nan 8.190 nan 0.000 0.469 110 I N 3.719 124.447 120.570 0.263 0.000 2.382 110 I HA 0.540 4.710 4.170 0.000 0.000 0.286 110 I C 0.366 176.589 176.117 0.176 0.000 1.002 110 I CA -0.510 60.942 61.300 0.253 0.000 1.135 110 I CB 1.626 39.775 38.000 0.249 0.000 1.288 110 I HN 0.658 nan 8.210 nan 0.000 0.448 111 A N 7.409 130.336 122.820 0.178 0.000 2.650 111 A HA 0.472 4.792 4.320 0.000 0.000 0.320 111 A C -0.549 177.021 177.584 -0.024 0.000 1.466 111 A CA -0.331 51.763 52.037 0.096 0.000 1.099 111 A CB 0.002 19.101 19.000 0.164 0.000 1.136 111 A HN 0.629 nan 8.150 nan 0.000 0.532 112 L N 3.651 124.814 121.223 -0.100 0.000 2.288 112 L HA 0.715 5.056 4.340 0.000 0.000 0.283 112 L C 0.371 177.062 176.870 -0.299 0.000 1.072 112 L CA 1.072 55.733 54.840 -0.298 0.000 0.862 112 L CB 0.172 42.019 42.059 -0.353 0.000 1.245 112 L HN 0.869 nan 8.230 nan 0.000 0.432 113 G N 2.124 110.721 108.800 -0.338 0.000 2.323 113 G HA2 0.420 4.380 3.960 0.000 0.000 0.291 113 G HA3 0.420 4.380 3.960 0.000 0.000 0.291 113 G C -0.527 174.236 174.900 -0.227 0.000 1.278 113 G CA -0.283 44.656 45.100 -0.268 0.000 0.860 113 G HN 0.774 nan 8.290 nan 0.000 0.504 114 G N -1.136 107.574 108.800 -0.151 0.000 2.531 114 G HA2 0.516 4.476 3.960 0.000 0.000 0.253 114 G HA3 0.516 4.476 3.960 0.000 0.000 0.253 114 G C 1.455 176.308 174.900 -0.077 0.000 1.439 114 G CA 0.667 45.698 45.100 -0.114 0.000 1.056 114 G HN 1.655 nan 8.290 nan 0.000 0.555 115 G N -1.313 107.453 108.800 -0.058 0.000 2.432 115 G HA2 -0.089 3.871 3.960 0.000 0.000 0.219 115 G HA3 -0.089 3.871 3.960 0.000 0.000 0.219 115 G C 1.614 176.493 174.900 -0.035 0.000 1.135 115 G CA 1.317 46.391 45.100 -0.043 0.000 0.767 115 G HN 0.370 nan 8.290 nan 0.000 0.550 116 V N 1.468 121.360 119.914 -0.036 0.000 2.237 116 V HA -0.136 3.984 4.120 0.000 0.000 0.245 116 V C 2.753 178.834 176.094 -0.021 0.000 1.046 116 V CA 1.246 63.531 62.300 -0.027 0.000 1.007 116 V CB -0.350 31.459 31.823 -0.023 0.000 0.638 116 V HN 0.253 nan 8.190 nan 0.000 0.445 117 I N 0.928 121.480 120.570 -0.030 0.000 2.286 117 I HA -0.166 4.004 4.170 0.000 0.000 0.248 117 I C 2.605 178.717 176.117 -0.008 0.000 1.115 117 I CA 1.964 63.248 61.300 -0.026 0.000 1.392 117 I CB -1.875 36.097 38.000 -0.047 0.000 1.065 117 I HN 0.418 nan 8.210 nan 0.000 0.418 118 G N 0.760 109.556 108.800 -0.006 0.000 2.459 118 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 118 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 118 G C 1.317 176.250 174.900 0.055 0.000 1.183 118 G CA 0.915 46.038 45.100 0.038 0.000 0.776 118 G HN 0.291 nan 8.290 nan 0.000 0.552 119 D N -0.023 120.391 120.400 0.024 0.000 2.097 119 D HA -0.094 4.546 4.640 0.000 0.000 0.195 119 D C 2.389 178.712 176.300 0.038 0.000 0.989 119 D CA 0.738 54.750 54.000 0.019 0.000 0.827 119 D CB -0.477 40.315 40.800 -0.013 0.000 0.966 119 D HN 0.230 nan 8.370 nan 0.000 0.456 120 L N 0.663 121.903 121.223 0.029 0.000 1.989 120 L HA -0.160 4.180 4.340 0.000 0.000 0.211 120 L C 2.124 178.997 176.870 0.005 0.000 1.071 120 L CA 1.938 56.801 54.840 0.037 0.000 0.749 120 L CB -1.078 40.982 42.059 0.001 0.000 0.890 120 L HN -0.025 nan 8.230 nan 0.000 0.431 121 T N -0.406 114.134 114.554 -0.024 0.000 2.746 121 T HA -0.096 4.254 4.350 0.000 0.000 0.267 121 T C 1.706 176.303 174.700 -0.173 0.000 1.039 121 T CA 1.223 63.284 62.100 -0.064 0.000 1.142 121 T CB -1.008 67.860 68.868 0.000 0.000 0.866 121 T HN 0.612 nan 8.240 nan 0.000 0.444 122 G N 0.685 109.377 108.800 -0.180 0.000 2.422 122 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 122 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 122 G C 1.334 176.074 174.900 -0.266 0.000 1.146 122 G CA 0.295 45.076 45.100 -0.532 0.000 0.769 122 G HN 0.424 nan 8.290 nan 0.000 0.547 123 F N 1.457 121.263 119.950 -0.240 0.000 2.146 123 F HA 0.011 4.538 4.527 0.000 0.000 0.298 123 F C 2.647 178.302 175.800 -0.242 0.000 1.096 123 F CA 0.465 58.341 58.000 -0.207 0.000 1.275 123 F CB -0.588 38.334 39.000 -0.132 0.000 1.008 123 F HN 0.014 nan 8.300 nan 0.000 0.480 124 V N 0.665 120.439 119.914 -0.233 0.000 2.287 124 V HA -0.335 3.785 4.120 0.000 0.000 0.248 124 V C 2.802 178.739 176.094 -0.262 0.000 1.053 124 V CA 2.003 64.125 62.300 -0.298 0.000 1.027 124 V CB -1.615 30.079 31.823 -0.216 0.000 0.646 124 V HN 0.430 nan 8.190 nan 0.000 0.447 125 A N 0.513 123.171 122.820 -0.270 0.000 1.933 125 A HA -0.210 4.110 4.320 0.000 0.000 0.218 125 A C 2.531 179.883 177.584 -0.387 0.000 1.175 125 A CA 2.218 54.138 52.037 -0.194 0.000 0.628 125 A CB -0.768 18.127 19.000 -0.175 0.000 0.814 125 A HN 0.713 nan 8.150 nan 0.000 0.444 126 S N -0.446 114.808 115.700 -0.744 0.000 2.419 126 S HA -0.129 4.341 4.470 0.000 0.000 0.233 126 S C 1.577 175.635 174.600 -0.903 0.000 1.016 126 S CA 1.922 59.257 58.200 -1.442 0.000 0.974 126 S CB -0.856 61.868 63.200 -0.792 0.000 0.786 126 S HN 0.824 nan 8.310 nan 0.000 0.492 127 T N -3.696 110.546 114.554 -0.519 0.000 3.040 127 T HA 0.267 4.617 4.350 0.000 0.000 0.266 127 T C 0.108 174.663 174.700 -0.240 0.000 1.005 127 T CA -0.582 61.292 62.100 -0.375 0.000 0.906 127 T CB -0.597 68.034 68.868 -0.395 0.000 1.082 127 T HN 0.318 nan 8.240 nan 0.000 0.531 128 Y N 3.640 123.768 120.300 -0.287 0.000 2.697 128 Y HA 0.363 4.913 4.550 0.000 0.000 0.349 128 Y C 0.982 176.805 175.900 -0.128 0.000 1.120 128 Y CA -0.770 57.222 58.100 -0.180 0.000 1.468 128 Y CB -0.524 37.857 38.460 -0.132 0.000 1.182 128 Y HN 0.248 nan 8.280 nan 0.000 0.525 129 M N 5.800 125.088 119.600 -0.519 0.000 2.461 129 M HA -0.441 4.039 4.480 0.000 0.000 0.203 129 M C 0.597 176.788 176.300 -0.181 0.000 0.428 129 M CA 1.254 56.335 55.300 -0.365 0.000 0.509 129 M CB -1.043 31.331 32.600 -0.376 0.000 1.851 129 M HN 0.898 nan 8.290 nan 0.000 0.834 130 R N -2.953 117.436 120.500 -0.185 0.000 3.919 130 R HA -0.095 4.245 4.340 0.000 0.000 0.412 130 R C 0.401 176.596 176.300 -0.175 0.000 1.102 130 R CA 0.773 56.780 56.100 -0.155 0.000 1.082 130 R CB -2.288 27.959 30.300 -0.087 0.000 1.671 130 R HN 1.298 nan 8.270 nan 0.000 0.540 131 G N -0.499 108.200 108.800 -0.167 0.000 3.088 131 G HA2 0.259 4.219 3.960 0.000 0.000 0.620 131 G HA3 0.259 4.219 3.960 0.000 0.000 0.620 131 G C -0.588 174.474 174.900 0.269 0.000 1.375 131 G CA -0.468 44.552 45.100 -0.134 0.000 1.016 131 G HN 0.768 nan 8.290 nan 0.000 0.590 132 V N -0.224 119.918 119.914 0.381 0.000 3.102 132 V HA 0.898 5.018 4.120 0.000 0.000 0.312 132 V C 0.487 176.897 176.094 0.526 0.000 1.135 132 V CA -1.696 60.836 62.300 0.387 0.000 1.022 132 V CB 1.782 33.770 31.823 0.275 0.000 1.056 132 V HN 0.982 nan 8.190 nan 0.000 0.436 133 R N 1.286 121.993 120.500 0.346 0.000 2.694 133 R HA 0.547 4.887 4.340 0.000 0.000 0.268 133 R C -0.968 175.576 176.300 0.406 0.000 1.061 133 R CA 0.081 56.366 56.100 0.308 0.000 1.133 133 R CB 0.559 30.956 30.300 0.162 0.000 1.020 133 R HN 0.970 nan 8.270 nan 0.000 0.475 134 Y N -1.669 118.726 120.300 0.160 0.000 2.592 134 Y HA 0.535 5.085 4.550 -0.000 0.000 0.334 134 Y C -1.418 174.559 175.900 0.128 0.000 1.136 134 Y CA -1.484 56.715 58.100 0.165 0.000 1.042 134 Y CB 0.785 39.364 38.460 0.198 0.000 1.325 134 Y HN 0.338 nan 8.280 nan 0.000 0.457 135 V N 0.389 120.333 119.914 0.050 0.000 2.864 135 V HA 0.671 4.791 4.120 0.000 0.000 0.314 135 V C -1.012 175.087 176.094 0.008 0.000 1.073 135 V CA -0.893 61.364 62.300 -0.072 0.000 0.956 135 V CB 2.021 33.948 31.823 0.174 0.000 1.023 135 V HN 0.884 nan 8.190 nan 0.000 0.435 136 Q N 1.772 121.527 119.800 -0.074 0.000 2.271 136 Q HA 0.620 4.960 4.340 0.000 0.000 0.258 136 Q C -1.046 174.991 176.000 0.061 0.000 0.936 136 Q CA -0.458 55.350 55.803 0.009 0.000 0.909 136 Q CB 2.264 30.976 28.738 -0.043 0.000 1.253 136 Q HN 0.788 nan 8.270 nan 0.000 0.440 137 V N 4.782 124.711 119.914 0.024 0.000 2.313 137 V HA 0.198 4.318 4.120 0.000 0.000 0.262 137 V C -2.199 173.744 176.094 -0.251 0.000 1.011 137 V CA -1.465 60.823 62.300 -0.019 0.000 0.858 137 V CB 1.051 32.838 31.823 -0.061 0.000 1.104 137 V HN 0.574 nan 8.190 nan 0.000 0.456 138 P HA 0.074 nan 4.420 nan 0.000 0.263 138 P C 0.790 177.855 177.300 -0.392 0.000 1.195 138 P CA 0.457 63.420 63.100 -0.227 0.000 0.762 138 P CB 1.167 32.796 31.700 -0.119 0.000 0.799 139 T N -1.142 113.109 114.554 -0.504 0.000 3.023 139 T HA 0.101 4.451 4.350 0.000 0.000 0.253 139 T C 0.770 175.322 174.700 -0.246 0.000 1.038 139 T CA 0.116 61.830 62.100 -0.644 0.000 0.962 139 T CB -0.384 67.957 68.868 -0.880 0.000 1.018 139 T HN 0.505 nan 8.240 nan 0.000 0.521 140 T N -0.294 114.157 114.554 -0.171 0.000 2.940 140 T HA 0.621 4.971 4.350 0.000 0.000 0.288 140 T C 0.899 175.535 174.700 -0.107 0.000 1.033 140 T CA -0.949 61.096 62.100 -0.091 0.000 1.033 140 T CB 1.719 70.543 68.868 -0.073 0.000 1.079 140 T HN -0.055 nan 8.240 nan 0.000 0.496 141 L N 1.630 122.771 121.223 -0.136 0.000 2.056 141 L HA 0.162 4.502 4.340 0.000 0.000 0.207 141 L C 2.271 179.043 176.870 -0.163 0.000 1.078 141 L CA 1.534 56.239 54.840 -0.224 0.000 0.749 141 L CB -1.288 40.499 42.059 -0.455 0.000 0.901 141 L HN 0.868 nan 8.230 nan 0.000 0.433 142 L N -0.571 120.581 121.223 -0.118 0.000 2.042 142 L HA -0.183 4.157 4.340 0.000 0.000 0.210 142 L C 2.434 179.270 176.870 -0.057 0.000 1.076 142 L CA 1.738 56.540 54.840 -0.064 0.000 0.749 142 L CB -0.478 41.569 42.059 -0.020 0.000 0.893 142 L HN 0.325 nan 8.230 nan 0.000 0.432 143 A N -0.479 122.299 122.820 -0.070 0.000 1.969 143 A HA -0.209 4.111 4.320 0.000 0.000 0.218 143 A C 2.217 179.758 177.584 -0.071 0.000 1.169 143 A CA 1.885 53.880 52.037 -0.069 0.000 0.635 143 A CB -0.504 18.441 19.000 -0.091 0.000 0.810 143 A HN 0.549 nan 8.150 nan 0.000 0.445 144 M N -0.364 119.184 119.600 -0.086 0.000 2.175 144 M HA -0.114 4.366 4.480 0.000 0.000 0.264 144 M C 1.979 178.238 176.300 -0.067 0.000 1.063 144 M CA 1.869 57.120 55.300 -0.081 0.000 1.119 144 M CB -0.222 32.318 32.600 -0.099 0.000 1.377 144 M HN 0.452 nan 8.290 nan 0.000 0.415 145 V N -4.079 115.795 119.914 -0.066 0.000 3.565 145 V HA 0.091 4.211 4.120 0.000 0.000 0.260 145 V C 0.921 177.006 176.094 -0.015 0.000 1.231 145 V CA 1.257 63.532 62.300 -0.042 0.000 1.100 145 V CB 0.023 31.815 31.823 -0.052 0.000 0.807 145 V HN 0.291 nan 8.190 nan 0.000 0.454 146 D N 1.077 121.467 120.400 -0.016 0.000 3.106 146 D HA 0.036 4.676 4.640 0.000 0.000 0.216 146 D C 2.189 178.484 176.300 -0.009 0.000 1.540 146 D CA 1.484 55.484 54.000 0.001 0.000 1.389 146 D CB 0.288 41.104 40.800 0.028 0.000 1.080 146 D HN 0.345 nan 8.370 nan 0.000 0.270 147 S N 0.024 115.715 115.700 -0.015 0.000 2.402 147 S HA -0.199 4.271 4.470 0.000 0.000 0.233 147 S C 2.019 176.613 174.600 -0.009 0.000 1.030 147 S CA 1.995 60.184 58.200 -0.018 0.000 1.003 147 S CB -0.954 62.229 63.200 -0.028 0.000 0.813 147 S HN 0.318 nan 8.310 nan 0.000 0.477 148 S N 0.677 116.366 115.700 -0.018 0.000 2.561 148 S HA 0.288 4.758 4.470 0.000 0.000 0.225 148 S C 0.516 175.104 174.600 -0.019 0.000 0.977 148 S CA -0.358 57.834 58.200 -0.012 0.000 0.926 148 S CB -0.712 62.467 63.200 -0.034 0.000 0.769 148 S HN 0.577 nan 8.310 nan 0.000 0.533 149 I N 1.214 121.771 120.570 -0.022 0.000 2.377 149 I HA 0.599 4.769 4.170 0.000 0.000 0.293 149 I C 1.229 177.334 176.117 -0.020 0.000 0.987 149 I CA 0.054 61.336 61.300 -0.030 0.000 1.185 149 I CB 1.552 39.533 38.000 -0.031 0.000 1.341 149 I HN 0.340 nan 8.210 nan 0.000 0.455 150 G N 3.541 112.327 108.800 -0.024 0.000 2.284 150 G HA2 -0.133 3.827 3.960 0.000 0.000 0.201 150 G HA3 -0.133 3.827 3.960 0.000 0.000 0.201 150 G C 0.980 175.885 174.900 0.009 0.000 0.998 150 G CA -0.164 44.925 45.100 -0.017 0.000 0.651 150 G HN 1.415 nan 8.290 nan 0.000 0.489 151 G N -0.142 108.683 108.800 0.042 0.000 2.184 151 G HA2 -0.288 3.672 3.960 0.000 0.000 0.264 151 G HA3 -0.288 3.672 3.960 0.000 0.000 0.264 151 G C 0.258 175.231 174.900 0.122 0.000 0.975 151 G CA 1.212 46.378 45.100 0.109 0.000 0.642 151 G HN 0.966 nan 8.290 nan 0.000 0.536 152 K N 1.830 122.267 120.400 0.062 0.000 2.349 152 K HA 0.461 4.781 4.320 0.000 0.000 0.289 152 K C 0.659 177.270 176.600 0.019 0.000 1.064 152 K CA 0.692 56.993 56.287 0.024 0.000 0.947 152 K CB 0.676 33.169 32.500 -0.012 0.000 1.007 152 K HN 0.428 nan 8.250 nan 0.000 0.478 153 T N -0.592 113.953 114.554 -0.015 0.000 2.916 153 T HA 0.877 5.227 4.350 0.000 0.000 0.292 153 T C -0.625 173.926 174.700 -0.248 0.000 1.055 153 T CA -0.840 61.230 62.100 -0.051 0.000 1.009 153 T CB 2.093 70.984 68.868 0.039 0.000 1.118 153 T HN 0.629 nan 8.240 nan 0.000 0.497 154 A N 0.964 123.629 122.820 -0.258 0.000 2.441 154 A HA 0.642 4.963 4.320 0.000 0.000 0.295 154 A C -1.476 176.016 177.584 -0.154 0.000 0.992 154 A CA -0.755 51.021 52.037 -0.434 0.000 0.603 154 A CB 0.109 18.915 19.000 -0.325 0.000 1.385 154 A HN 1.725 nan 8.150 nan 0.000 0.470 155 I N -1.965 118.537 120.570 -0.113 0.000 3.145 155 I HA 0.807 4.977 4.170 0.000 0.000 0.313 155 I C -1.356 174.746 176.117 -0.026 0.000 1.122 155 I CA -0.955 60.353 61.300 0.014 0.000 0.987 155 I CB 2.197 40.279 38.000 0.137 0.000 1.236 155 I HN 0.436 nan 8.210 nan 0.000 0.453 156 D N 1.902 122.296 120.400 -0.011 0.000 2.217 156 D HA 0.552 5.192 4.640 0.000 0.000 0.248 156 D C -0.268 176.029 176.300 -0.005 0.000 1.008 156 D CA 0.016 54.004 54.000 -0.020 0.000 0.914 156 D CB 2.244 43.031 40.800 -0.022 0.000 1.182 156 D HN 0.834 nan 8.370 nan 0.000 0.451 157 T N -2.750 111.799 114.554 -0.010 0.000 2.907 157 T HA 0.476 4.826 4.350 0.000 0.000 0.290 157 T C -2.106 172.591 174.700 -0.005 0.000 1.066 157 T CA -1.743 60.356 62.100 -0.002 0.000 1.012 157 T CB 1.764 70.632 68.868 -0.000 0.000 1.184 157 T HN -0.110 nan 8.240 nan 0.000 0.522 158 P HA 0.055 nan 4.420 nan 0.000 0.216 158 P C 1.433 178.731 177.300 -0.002 0.000 1.150 158 P CA 0.908 64.007 63.100 -0.001 0.000 0.837 158 P CB -0.083 31.618 31.700 0.002 0.000 0.786 159 L N -2.463 118.758 121.223 -0.004 0.000 2.551 159 L HA 0.178 4.518 4.340 0.000 0.000 0.228 159 L C 1.037 177.900 176.870 -0.011 0.000 1.153 159 L CA 0.276 55.113 54.840 -0.005 0.000 0.851 159 L CB -0.769 41.287 42.059 -0.005 0.000 0.959 159 L HN 0.086 nan 8.230 nan 0.000 0.451 160 G N -0.497 108.293 108.800 -0.017 0.000 2.358 160 G HA2 0.080 4.040 3.960 0.000 0.000 0.303 160 G HA3 0.080 4.040 3.960 0.000 0.000 0.303 160 G C -1.368 173.509 174.900 -0.038 0.000 1.537 160 G CA -0.957 44.126 45.100 -0.028 0.000 0.928 160 G HN -0.135 nan 8.290 nan 0.000 0.656 161 K N 1.122 121.492 120.400 -0.050 0.000 2.185 161 K HA 0.307 4.627 4.320 0.000 0.000 0.271 161 K C 0.336 176.889 176.600 -0.078 0.000 1.013 161 K CA -0.555 55.696 56.287 -0.061 0.000 0.943 161 K CB 0.460 32.918 32.500 -0.070 0.000 0.998 161 K HN 0.548 nan 8.250 nan 0.000 0.468 162 N N 1.909 120.557 118.700 -0.087 0.000 2.707 162 N HA -0.221 4.519 4.740 0.000 0.000 0.253 162 N C 0.146 175.585 175.510 -0.119 0.000 0.998 162 N CA 0.622 53.603 53.050 -0.115 0.000 0.751 162 N CB -1.040 37.378 38.487 -0.114 0.000 0.920 162 N HN 0.553 nan 8.380 nan 0.000 0.539 163 L N -1.083 120.078 121.223 -0.102 0.000 2.463 163 L HA 0.197 4.537 4.340 0.000 0.000 0.219 163 L C 0.541 177.347 176.870 -0.107 0.000 1.088 163 L CA 0.599 55.386 54.840 -0.088 0.000 0.849 163 L CB 0.198 42.223 42.059 -0.057 0.000 1.012 163 L HN 0.125 nan 8.230 nan 0.000 0.468 164 I N 0.344 120.829 120.570 -0.142 0.000 2.418 164 I HA 0.637 4.807 4.170 0.000 0.000 0.287 164 I C 0.316 176.121 176.117 -0.521 0.000 1.008 164 I CA -0.164 61.031 61.300 -0.174 0.000 1.104 164 I CB 0.794 38.785 38.000 -0.015 0.000 1.264 164 I HN 0.021 nan 8.210 nan 0.000 0.438 165 G N 4.037 112.421 108.800 -0.695 0.000 2.435 165 G HA2 0.821 4.781 3.960 0.000 0.000 0.296 165 G HA3 0.821 4.781 3.960 0.000 0.000 0.296 165 G C -2.084 172.426 174.900 -0.649 0.000 1.240 165 G CA 0.088 44.390 45.100 -1.330 0.000 0.872 165 G HN 0.833 nan 8.290 nan 0.000 0.480 166 A N -1.078 121.499 122.820 -0.404 0.000 2.601 166 A HA 0.671 4.992 4.320 0.000 0.000 0.291 166 A C -1.560 176.052 177.584 0.047 0.000 1.075 166 A CA -0.552 51.450 52.037 -0.059 0.000 0.671 166 A CB 1.240 20.294 19.000 0.090 0.000 1.277 166 A HN 0.858 nan 8.150 nan 0.000 0.417 167 I N 1.508 122.154 120.570 0.127 0.000 2.312 167 I HA 0.292 4.462 4.170 0.000 0.000 0.291 167 I C -0.683 175.663 176.117 0.381 0.000 1.031 167 I CA 0.009 61.415 61.300 0.176 0.000 1.293 167 I CB 0.336 38.406 38.000 0.115 0.000 1.403 167 I HN 0.716 nan 8.210 nan 0.000 0.484 168 W N 7.058 128.416 121.300 0.097 0.000 2.934 168 W HA 0.252 4.911 4.660 -0.000 0.000 0.333 168 W C -0.853 175.819 176.519 0.256 0.000 1.035 168 W CA -0.676 56.769 57.345 0.166 0.000 1.256 168 W CB 1.897 31.451 29.460 0.156 0.000 1.306 168 W HN 0.418 nan 8.180 nan 0.000 0.430 169 Q N 5.798 125.554 119.800 -0.073 0.000 2.304 169 Q HA 0.228 4.568 4.340 0.000 0.000 0.260 169 Q C -1.907 173.937 176.000 -0.260 0.000 0.965 169 Q CA -1.661 54.071 55.803 -0.118 0.000 0.898 169 Q CB 0.863 29.496 28.738 -0.175 0.000 1.196 169 Q HN 0.222 nan 8.270 nan 0.000 0.402 170 P HA 0.084 nan 4.420 nan 0.000 0.275 170 P C 0.133 177.177 177.300 -0.427 0.000 1.228 170 P CA -0.119 62.505 63.100 -0.794 0.000 0.786 170 P CB 0.866 32.088 31.700 -0.797 0.000 0.927 171 T N 0.956 115.297 114.554 -0.355 0.000 2.867 171 T HA -0.024 4.326 4.350 0.000 0.000 0.268 171 T C 0.742 175.321 174.700 -0.202 0.000 1.057 171 T CA 1.329 63.308 62.100 -0.202 0.000 1.136 171 T CB -0.064 68.746 68.868 -0.096 0.000 0.874 171 T HN 0.445 nan 8.240 nan 0.000 0.466 172 K N 0.009 120.247 120.400 -0.270 0.000 2.536 172 K HA 0.590 4.910 4.320 0.000 0.000 0.269 172 K C -1.564 174.786 176.600 -0.418 0.000 0.965 172 K CA -0.677 55.386 56.287 -0.375 0.000 0.860 172 K CB 2.607 34.783 32.500 -0.538 0.000 1.423 172 K HN -0.020 nan 8.250 nan 0.000 0.438 173 I N 2.583 122.896 120.570 -0.427 0.000 2.493 173 I HA 0.228 4.398 4.170 0.000 0.000 0.279 173 I C -1.315 174.643 176.117 -0.265 0.000 1.045 173 I CA -0.735 60.401 61.300 -0.275 0.000 1.106 173 I CB 0.833 38.731 38.000 -0.169 0.000 1.216 173 I HN 0.432 nan 8.210 nan 0.000 0.459 174 Y N 6.485 126.803 120.300 0.031 0.000 2.404 174 Y HA 0.422 4.972 4.550 0.000 0.000 0.344 174 Y C 0.381 176.304 175.900 0.040 0.000 0.995 174 Y CA -0.456 57.680 58.100 0.059 0.000 1.201 174 Y CB 0.692 39.249 38.460 0.161 0.000 1.151 174 Y HN 0.365 nan 8.280 nan 0.000 0.517 175 I N 4.112 124.756 120.570 0.123 0.000 2.337 175 I HA 0.141 4.311 4.170 0.000 0.000 0.285 175 I C -0.547 175.574 176.117 0.007 0.000 1.041 175 I CA -0.441 60.887 61.300 0.047 0.000 1.199 175 I CB 0.813 38.795 38.000 -0.030 0.000 1.370 175 I HN 0.515 nan 8.210 nan 0.000 0.470 176 D N 6.984 127.411 120.400 0.045 0.000 2.427 176 D HA 0.251 4.891 4.640 0.000 0.000 0.226 176 D C 0.916 177.060 176.300 -0.259 0.000 1.076 176 D CA -0.369 53.546 54.000 -0.141 0.000 0.849 176 D CB 1.345 41.995 40.800 -0.249 0.000 1.052 176 D HN 0.414 nan 8.370 nan 0.000 0.515 177 L N 2.720 123.632 121.223 -0.519 0.000 2.349 177 L HA -0.109 4.231 4.340 0.000 0.000 0.220 177 L C 1.891 178.510 176.870 -0.418 0.000 1.130 177 L CA 0.833 55.251 54.840 -0.702 0.000 0.791 177 L CB -0.142 40.970 42.059 -1.579 0.000 0.918 177 L HN 0.473 nan 8.230 nan 0.000 0.444 178 E N -0.217 119.803 120.200 -0.300 0.000 2.204 178 E HA -0.192 4.158 4.350 0.000 0.000 0.195 178 E C 2.007 178.660 176.600 0.088 0.000 0.990 178 E CA 0.884 57.310 56.400 0.043 0.000 0.821 178 E CB -0.073 29.642 29.700 0.025 0.000 0.750 178 E HN 0.400 nan 8.360 nan 0.000 0.477 179 F N 0.738 120.674 119.950 -0.022 0.000 2.250 179 F HA -0.144 4.383 4.527 0.000 0.000 0.301 179 F C 1.954 177.822 175.800 0.112 0.000 1.077 179 F CA 0.863 58.794 58.000 -0.114 0.000 1.348 179 F CB -0.329 38.465 39.000 -0.342 0.000 1.040 179 F HN 0.012 nan 8.300 nan 0.000 0.509 180 L N -0.440 120.996 121.223 0.356 0.000 2.551 180 L HA -0.133 4.207 4.340 0.000 0.000 0.228 180 L C 1.921 179.159 176.870 0.614 0.000 1.153 180 L CA 0.772 55.900 54.840 0.480 0.000 0.851 180 L CB -0.664 41.672 42.059 0.461 0.000 0.959 180 L HN 0.217 nan 8.230 nan 0.000 0.451 181 E N -0.090 120.424 120.200 0.524 0.000 2.150 181 E HA -0.165 4.185 4.350 0.000 0.000 0.193 181 E C 1.874 178.601 176.600 0.211 0.000 0.985 181 E CA 1.761 58.339 56.400 0.297 0.000 0.814 181 E CB 0.024 29.891 29.700 0.278 0.000 0.752 181 E HN 0.547 nan 8.360 nan 0.000 0.466 182 T N -1.376 113.355 114.554 0.296 0.000 3.023 182 T HA 0.142 4.492 4.350 0.000 0.000 0.253 182 T C 0.554 175.384 174.700 0.218 0.000 1.038 182 T CA -0.510 61.727 62.100 0.228 0.000 0.962 182 T CB 0.016 69.037 68.868 0.254 0.000 1.018 182 T HN -0.079 nan 8.240 nan 0.000 0.521 183 L N 3.721 125.102 121.223 0.263 0.000 2.499 183 L HA 0.349 4.689 4.340 0.000 0.000 0.273 183 L C -2.446 174.543 176.870 0.199 0.000 1.195 183 L CA -1.638 53.338 54.840 0.227 0.000 0.882 183 L CB 0.007 42.230 42.059 0.273 0.000 1.133 183 L HN -0.039 nan 8.230 nan 0.000 0.483 184 P HA -0.029 nan 4.420 nan 0.000 0.265 184 P C 0.944 178.336 177.300 0.154 0.000 1.187 184 P CA -0.232 62.941 63.100 0.120 0.000 0.766 184 P CB 0.558 32.312 31.700 0.091 0.000 0.820 185 V N 3.616 123.602 119.914 0.119 0.000 2.278 185 V HA -0.298 3.822 4.120 0.000 0.000 0.251 185 V C 2.462 178.657 176.094 0.169 0.000 1.062 185 V CA 2.116 64.492 62.300 0.127 0.000 1.038 185 V CB -0.915 30.947 31.823 0.064 0.000 0.646 185 V HN 0.654 nan 8.190 nan 0.000 0.447 186 R N -0.310 120.263 120.500 0.122 0.000 2.105 186 R HA -0.179 4.161 4.340 0.000 0.000 0.239 186 R C 2.327 178.703 176.300 0.127 0.000 1.135 186 R CA 1.637 57.804 56.100 0.111 0.000 0.967 186 R CB -0.138 30.207 30.300 0.075 0.000 0.861 186 R HN 0.551 nan 8.270 nan 0.000 0.442 187 E N -0.155 120.124 120.200 0.131 0.000 2.106 187 E HA -0.192 4.158 4.350 0.000 0.000 0.192 187 E C 1.683 178.364 176.600 0.134 0.000 0.984 187 E CA 0.830 57.296 56.400 0.110 0.000 0.806 187 E CB -0.350 29.406 29.700 0.093 0.000 0.750 187 E HN 0.314 nan 8.360 nan 0.000 0.458 188 F N 1.694 121.685 119.950 0.068 0.000 2.075 188 F HA -0.141 4.386 4.527 0.000 0.000 0.297 188 F C 2.218 178.057 175.800 0.065 0.000 1.113 188 F CA 1.185 59.232 58.000 0.078 0.000 1.218 188 F CB -0.262 38.813 39.000 0.125 0.000 0.984 188 F HN -0.119 nan 8.300 nan 0.000 0.472 189 I N 0.323 121.134 120.570 0.403 0.000 2.264 189 I HA -0.350 3.820 4.170 0.000 0.000 0.248 189 I C 2.210 178.386 176.117 0.100 0.000 1.111 189 I CA 1.691 63.157 61.300 0.276 0.000 1.382 189 I CB -0.742 37.392 38.000 0.224 0.000 1.060 189 I HN 0.262 nan 8.210 nan 0.000 0.418 190 N N 1.483 120.225 118.700 0.071 0.000 2.061 190 N HA -0.172 4.568 4.740 0.000 0.000 0.193 190 N C 1.888 177.384 175.510 -0.023 0.000 1.030 190 N CA 2.049 55.113 53.050 0.023 0.000 0.856 190 N CB -0.485 38.024 38.487 0.038 0.000 1.023 190 N HN 0.291 nan 8.380 nan 0.000 0.424 191 G N -0.297 108.458 108.800 -0.075 0.000 2.443 191 G HA2 -0.169 3.792 3.960 0.000 0.000 0.219 191 G HA3 -0.169 3.792 3.960 0.000 0.000 0.219 191 G C 1.352 176.147 174.900 -0.175 0.000 1.131 191 G CA 0.527 45.547 45.100 -0.133 0.000 0.775 191 G HN 0.230 nan 8.290 nan 0.000 0.547 192 M N 1.198 120.678 119.600 -0.201 0.000 2.358 192 M HA 0.050 4.530 4.480 0.000 0.000 0.264 192 M C 2.890 179.089 176.300 -0.168 0.000 1.064 192 M CA 0.872 56.028 55.300 -0.241 0.000 1.093 192 M CB -1.046 31.422 32.600 -0.221 0.000 1.401 192 M HN 0.332 nan 8.290 nan 0.000 0.440 193 A N 0.266 123.029 122.820 -0.094 0.000 1.908 193 A HA -0.160 4.160 4.320 0.000 0.000 0.218 193 A C 2.066 179.631 177.584 -0.031 0.000 1.181 193 A CA 1.490 53.485 52.037 -0.069 0.000 0.627 193 A CB -0.427 18.516 19.000 -0.095 0.000 0.818 193 A HN 0.421 nan 8.150 nan 0.000 0.445 194 E N -0.164 120.028 120.200 -0.013 0.000 2.150 194 E HA -0.080 4.270 4.350 0.000 0.000 0.193 194 E C 2.201 178.813 176.600 0.021 0.000 0.985 194 E CA 1.168 57.597 56.400 0.048 0.000 0.814 194 E CB -0.605 29.131 29.700 0.061 0.000 0.752 194 E HN 0.422 nan 8.360 nan 0.000 0.466 195 V N 1.581 121.458 119.914 -0.061 0.000 2.307 195 V HA -0.212 3.908 4.120 0.000 0.000 0.245 195 V C 2.417 178.470 176.094 -0.068 0.000 1.045 195 V CA 1.350 63.593 62.300 -0.094 0.000 1.024 195 V CB -0.428 31.275 31.823 -0.200 0.000 0.651 195 V HN 0.171 nan 8.190 nan 0.000 0.449 196 I N -0.119 120.401 120.570 -0.082 0.000 2.315 196 I HA -0.239 3.931 4.170 0.000 0.000 0.248 196 I C 2.576 178.817 176.117 0.207 0.000 1.117 196 I CA 1.625 62.924 61.300 -0.002 0.000 1.404 196 I CB -0.412 37.579 38.000 -0.014 0.000 1.071 196 I HN 0.284 nan 8.210 nan 0.000 0.419 197 K N 0.738 121.269 120.400 0.219 0.000 2.002 197 K HA -0.200 4.120 4.320 0.000 0.000 0.209 197 K C 2.122 178.875 176.600 0.255 0.000 1.048 197 K CA 2.070 58.588 56.287 0.386 0.000 0.930 197 K CB -0.200 32.488 32.500 0.314 0.000 0.714 197 K HN 0.166 nan 8.250 nan 0.000 0.438 198 T N 0.795 115.425 114.554 0.126 0.000 2.720 198 T HA -0.166 4.184 4.350 0.000 0.000 0.268 198 T C 1.796 176.425 174.700 -0.118 0.000 1.037 198 T CA 1.541 63.639 62.100 -0.004 0.000 1.144 198 T CB -0.301 68.582 68.868 0.027 0.000 0.864 198 T HN 0.477 nan 8.240 nan 0.000 0.444 199 A N 1.191 124.010 122.820 -0.002 0.000 1.898 199 A HA 0.198 4.518 4.320 0.000 0.000 0.216 199 A C 2.623 180.250 177.584 0.072 0.000 1.181 199 A CA 1.788 53.846 52.037 0.036 0.000 0.620 199 A CB -1.072 17.992 19.000 0.107 0.000 0.819 199 A HN 0.509 nan 8.150 nan 0.000 0.442 200 A N 0.430 123.342 122.820 0.153 0.000 2.019 200 A HA -0.055 4.265 4.320 0.000 0.000 0.219 200 A C 1.982 179.364 177.584 -0.336 0.000 1.164 200 A CA 1.467 53.453 52.037 -0.086 0.000 0.644 200 A CB -0.762 18.197 19.000 -0.070 0.000 0.805 200 A HN 1.010 nan 8.150 nan 0.000 0.449 201 I N -3.201 117.207 120.570 -0.271 0.000 3.793 201 I HA 0.147 4.317 4.170 0.000 0.000 0.315 201 I C 1.381 177.375 176.117 -0.205 0.000 1.275 201 I CA 1.152 62.283 61.300 -0.282 0.000 1.214 201 I CB 0.316 38.224 38.000 -0.155 0.000 1.018 201 I HN 0.261 nan 8.210 nan 0.000 0.439 202 S N -0.958 114.605 115.700 -0.228 0.000 2.648 202 S HA 0.226 4.697 4.470 0.000 0.000 0.270 202 S C 0.587 175.115 174.600 -0.120 0.000 1.082 202 S CA 0.093 58.176 58.200 -0.195 0.000 1.116 202 S CB 0.403 63.335 63.200 -0.446 0.000 1.040 202 S HN 0.329 nan 8.310 nan 0.000 0.572 203 S N 0.612 116.255 115.700 -0.096 0.000 2.649 203 S HA 0.396 4.866 4.470 0.000 0.000 0.274 203 S C 0.065 174.669 174.600 0.007 0.000 1.176 203 S CA -0.405 57.770 58.200 -0.043 0.000 0.988 203 S CB 1.769 64.949 63.200 -0.033 0.000 1.071 203 S HN 0.223 nan 8.310 nan 0.000 0.478 204 E N 3.237 123.432 120.200 -0.007 0.000 2.106 204 E HA -0.108 4.242 4.350 0.000 0.000 0.192 204 E C 1.173 177.824 176.600 0.084 0.000 0.984 204 E CA 1.351 57.763 56.400 0.020 0.000 0.806 204 E CB 0.098 29.788 29.700 -0.018 0.000 0.750 204 E HN 0.866 nan 8.360 nan 0.000 0.458 205 E N 0.134 120.363 120.200 0.050 0.000 2.072 205 E HA -0.194 4.156 4.350 0.000 0.000 0.191 205 E C 1.968 178.607 176.600 0.065 0.000 0.985 205 E CA 1.032 57.463 56.400 0.051 0.000 0.801 205 E CB -0.004 29.710 29.700 0.023 0.000 0.750 205 E HN 0.090 nan 8.360 nan 0.000 0.452 206 E N 0.545 120.780 120.200 0.058 0.000 2.072 206 E HA -0.174 4.176 4.350 0.000 0.000 0.191 206 E C 1.629 178.271 176.600 0.070 0.000 0.985 206 E CA 0.848 57.275 56.400 0.044 0.000 0.801 206 E CB -0.331 29.380 29.700 0.018 0.000 0.750 206 E HN 0.193 nan 8.360 nan 0.000 0.452 207 F N 0.544 120.488 119.950 -0.011 0.000 2.134 207 F HA -0.179 4.348 4.527 0.000 0.000 0.299 207 F C 2.154 177.977 175.800 0.040 0.000 1.097 207 F CA 1.936 59.943 58.000 0.012 0.000 1.264 207 F CB -0.489 38.510 39.000 -0.002 0.000 1.001 207 F HN 0.006 nan 8.300 nan 0.000 0.479 208 T N 0.249 114.937 114.554 0.223 0.000 2.788 208 T HA -0.142 4.208 4.350 0.000 0.000 0.268 208 T C 2.201 176.931 174.700 0.051 0.000 1.044 208 T CA 1.166 63.350 62.100 0.142 0.000 1.139 208 T CB -0.702 68.240 68.868 0.122 0.000 0.867 208 T HN 0.356 nan 8.240 nan 0.000 0.454 209 A N 1.261 124.103 122.820 0.037 0.000 1.902 209 A HA 0.006 4.326 4.320 0.000 0.000 0.217 209 A C 2.286 179.884 177.584 0.023 0.000 1.181 209 A CA 1.175 53.228 52.037 0.027 0.000 0.623 209 A CB -0.833 18.181 19.000 0.023 0.000 0.818 209 A HN 0.468 nan 8.150 nan 0.000 0.443 210 L N -0.726 120.482 121.223 -0.025 0.000 2.046 210 L HA -0.225 4.115 4.340 0.000 0.000 0.208 210 L C 2.642 179.568 176.870 0.093 0.000 1.077 210 L CA 1.766 56.617 54.840 0.019 0.000 0.747 210 L CB -0.618 41.325 42.059 -0.194 0.000 0.896 210 L HN 0.480 nan 8.230 nan 0.000 0.432 211 E N -0.004 120.165 120.200 -0.051 0.000 2.058 211 E HA -0.248 4.103 4.350 0.000 0.000 0.194 211 E C 2.068 178.664 176.600 -0.007 0.000 0.997 211 E CA 1.445 57.830 56.400 -0.026 0.000 0.801 211 E CB -0.083 29.623 29.700 0.009 0.000 0.746 211 E HN 0.552 nan 8.360 nan 0.000 0.450 212 E N 0.442 120.651 120.200 0.014 0.000 2.150 212 E HA -0.117 4.233 4.350 0.000 0.000 0.193 212 E C 1.209 177.816 176.600 0.010 0.000 0.985 212 E CA 0.894 57.301 56.400 0.013 0.000 0.814 212 E CB -0.113 29.601 29.700 0.024 0.000 0.752 212 E HN 0.269 nan 8.360 nan 0.000 0.466 213 N N 0.191 118.913 118.700 0.037 0.000 2.280 213 N HA 0.116 4.857 4.740 0.000 0.000 0.192 213 N C 1.328 176.852 175.510 0.024 0.000 1.109 213 N CA 0.297 53.379 53.050 0.054 0.000 0.855 213 N CB 0.470 39.017 38.487 0.098 0.000 0.974 213 N HN 0.067 nan 8.380 nan 0.000 0.482 214 A N 1.368 124.118 122.820 -0.117 0.000 1.873 214 A HA -0.263 4.057 4.320 0.000 0.000 0.218 214 A C 2.148 179.560 177.584 -0.286 0.000 1.193 214 A CA 1.770 53.499 52.037 -0.512 0.000 0.629 214 A CB -0.507 18.029 19.000 -0.773 0.000 0.826 214 A HN 0.307 nan 8.150 nan 0.000 0.447 215 E N -0.341 119.760 120.200 -0.165 0.000 2.058 215 E HA -0.141 4.209 4.350 0.000 0.000 0.194 215 E C 2.018 178.590 176.600 -0.045 0.000 0.997 215 E CA 2.276 58.618 56.400 -0.097 0.000 0.801 215 E CB -0.769 28.893 29.700 -0.063 0.000 0.746 215 E HN 0.503 nan 8.360 nan 0.000 0.450 216 T N 0.717 115.263 114.554 -0.013 0.000 2.684 216 T HA -0.116 4.234 4.350 0.000 0.000 0.267 216 T C 1.943 176.681 174.700 0.064 0.000 1.036 216 T CA 1.635 63.752 62.100 0.027 0.000 1.148 216 T CB -0.302 68.592 68.868 0.044 0.000 0.863 216 T HN 0.164 nan 8.240 nan 0.000 0.436 217 I N 0.265 120.887 120.570 0.087 0.000 2.202 217 I HA -0.109 4.061 4.170 0.000 0.000 0.242 217 I C 2.296 178.462 176.117 0.081 0.000 1.091 217 I CA 0.829 62.221 61.300 0.154 0.000 1.368 217 I CB -0.298 37.870 38.000 0.280 0.000 1.058 217 I HN 0.150 nan 8.210 nan 0.000 0.410 218 L N 0.956 122.188 121.223 0.015 0.000 2.083 218 L HA -0.183 4.158 4.340 0.000 0.000 0.209 218 L C 2.390 179.236 176.870 -0.040 0.000 1.083 218 L CA 1.846 56.668 54.840 -0.031 0.000 0.752 218 L CB -0.584 41.434 42.059 -0.067 0.000 0.899 218 L HN 0.071 nan 8.230 nan 0.000 0.433 219 K N -0.971 119.413 120.400 -0.026 0.000 2.032 219 K HA -0.155 4.166 4.320 0.000 0.000 0.209 219 K C 2.083 178.662 176.600 -0.035 0.000 1.048 219 K CA 1.429 57.700 56.287 -0.027 0.000 0.927 219 K CB -0.394 32.096 32.500 -0.016 0.000 0.712 219 K HN 0.427 nan 8.250 nan 0.000 0.441 220 A N 0.910 123.727 122.820 -0.005 0.000 1.902 220 A HA -0.126 4.194 4.320 0.000 0.000 0.217 220 A C 2.354 179.848 177.584 -0.150 0.000 1.181 220 A CA 1.453 53.464 52.037 -0.043 0.000 0.623 220 A CB -0.614 18.461 19.000 0.125 0.000 0.818 220 A HN 0.085 nan 8.150 nan 0.000 0.443 221 V N -0.159 119.687 119.914 -0.113 0.000 2.358 221 V HA -0.215 3.905 4.120 0.000 0.000 0.246 221 V C 2.532 178.542 176.094 -0.140 0.000 1.047 221 V CA 2.157 64.331 62.300 -0.210 0.000 1.035 221 V CB -0.736 30.840 31.823 -0.412 0.000 0.658 221 V HN 0.526 nan 8.190 nan 0.000 0.452 222 R N -0.680 119.762 120.500 -0.096 0.000 2.240 222 R HA 0.071 4.411 4.340 0.000 0.000 0.203 222 R C 1.441 177.705 176.300 -0.060 0.000 1.011 222 R CA -0.159 55.905 56.100 -0.061 0.000 1.007 222 R CB 0.007 30.282 30.300 -0.040 0.000 0.911 222 R HN 0.308 nan 8.270 nan 0.000 0.468 223 R N 2.930 123.383 120.500 -0.077 0.000 2.734 223 R HA -0.050 4.290 4.340 0.000 0.000 0.266 223 R C -0.463 175.792 176.300 -0.075 0.000 1.044 223 R CA 0.375 56.432 56.100 -0.072 0.000 1.128 223 R CB 0.554 30.805 30.300 -0.081 0.000 1.010 223 R HN 0.228 nan 8.270 nan 0.000 0.461 224 E N 2.466 122.631 120.200 -0.058 0.000 2.081 224 E HA 0.243 4.594 4.350 0.000 0.000 0.281 224 E C -0.919 175.647 176.600 -0.058 0.000 0.986 224 E CA -0.826 55.543 56.400 -0.052 0.000 0.796 224 E CB 1.509 31.188 29.700 -0.036 0.000 1.085 224 E HN 0.169 nan 8.360 nan 0.000 0.398 225 V N 4.084 123.958 119.914 -0.067 0.000 2.461 225 V HA 0.158 4.279 4.120 0.000 0.000 0.275 225 V C 0.730 176.791 176.094 -0.054 0.000 1.047 225 V CA -0.471 61.787 62.300 -0.070 0.000 0.955 225 V CB 0.976 32.746 31.823 -0.088 0.000 0.988 225 V HN 0.898 nan 8.190 nan 0.000 0.471 226 T N 4.167 118.690 114.554 -0.052 0.000 2.899 226 T HA 0.358 4.708 4.350 0.000 0.000 0.295 226 T C -2.511 172.158 174.700 -0.053 0.000 1.033 226 T CA -1.676 60.396 62.100 -0.045 0.000 1.084 226 T CB 0.719 69.563 68.868 -0.040 0.000 0.979 226 T HN 0.453 nan 8.240 nan 0.000 0.532 227 P HA 0.268 nan 4.420 nan 0.000 0.262 227 P C 1.173 178.435 177.300 -0.064 0.000 1.182 227 P CA 1.248 64.319 63.100 -0.048 0.000 0.761 227 P CB 0.136 31.815 31.700 -0.035 0.000 0.795 228 G N 2.217 110.966 108.800 -0.085 0.000 2.308 228 G HA2 -0.193 3.767 3.960 0.000 0.000 0.221 228 G HA3 -0.193 3.767 3.960 0.000 0.000 0.221 228 G C 0.141 174.918 174.900 -0.204 0.000 1.032 228 G CA 0.222 45.253 45.100 -0.115 0.000 0.623 228 G HN 0.667 nan 8.290 nan 0.000 0.506 229 E N 0.945 121.035 120.200 -0.182 0.000 2.280 229 E HA 0.654 5.004 4.350 0.000 0.000 0.264 229 E C -0.597 175.843 176.600 -0.266 0.000 1.064 229 E CA -1.026 55.242 56.400 -0.220 0.000 0.900 229 E CB 0.824 30.461 29.700 -0.104 0.000 1.123 229 E HN 0.364 nan 8.360 nan 0.000 0.418 230 H N 1.041 120.105 119.070 -0.012 0.000 2.473 230 H HA 0.131 4.687 4.556 0.000 0.000 0.327 230 H C 0.677 175.958 175.328 -0.078 0.000 1.105 230 H CA -0.401 55.644 56.048 -0.005 0.000 1.280 230 H CB 1.722 31.506 29.762 0.036 0.000 1.450 230 H HN 0.708 nan 8.280 nan 0.000 0.492 231 R N 2.336 122.807 120.500 -0.050 0.000 2.091 231 R HA -0.121 4.220 4.340 0.000 0.000 0.238 231 R C 0.219 176.251 176.300 -0.447 0.000 1.136 231 R CA 1.654 57.534 56.100 -0.367 0.000 0.959 231 R CB 0.067 29.953 30.300 -0.691 0.000 0.856 231 R HN 0.325 nan 8.270 nan 0.000 0.437 232 F N 1.079 121.102 119.950 0.121 0.000 2.660 232 F HA 0.241 4.768 4.527 0.000 0.000 0.297 232 F C 1.535 177.313 175.800 -0.037 0.000 1.132 232 F CA -0.338 57.702 58.000 0.067 0.000 1.372 232 F CB -0.073 39.035 39.000 0.179 0.000 1.003 232 F HN 0.166 nan 8.300 nan 0.000 0.524 233 E N 1.138 121.386 120.200 0.080 0.000 2.172 233 E HA -0.259 4.091 4.350 0.000 0.000 0.213 233 E C 2.264 178.859 176.600 -0.008 0.000 1.051 233 E CA 1.779 58.198 56.400 0.032 0.000 0.860 233 E CB -0.298 29.426 29.700 0.040 0.000 0.755 233 E HN 0.497 nan 8.360 nan 0.000 0.462 234 G N -1.300 107.510 108.800 0.017 0.000 3.233 234 G HA2 0.015 3.975 3.960 0.000 0.000 0.234 234 G HA3 0.015 3.975 3.960 0.000 0.000 0.234 234 G C 0.616 175.525 174.900 0.014 0.000 1.137 234 G CA 0.526 45.629 45.100 0.005 0.000 0.763 234 G HN 0.309 nan 8.290 nan 0.000 0.549 235 T N -2.975 111.601 114.554 0.036 0.000 3.516 235 T HA 0.302 4.652 4.350 0.000 0.000 0.300 235 T C 0.889 175.610 174.700 0.036 0.000 0.995 235 T CA -0.261 61.871 62.100 0.055 0.000 0.982 235 T CB 0.660 69.596 68.868 0.112 0.000 1.199 235 T HN 0.035 nan 8.240 nan 0.000 0.481 236 E N 1.791 121.927 120.200 -0.106 0.000 2.058 236 E HA -0.124 4.226 4.350 0.000 0.000 0.194 236 E C 2.091 178.725 176.600 0.056 0.000 0.997 236 E CA 1.425 57.661 56.400 -0.273 0.000 0.801 236 E CB -0.011 29.232 29.700 -0.761 0.000 0.746 236 E HN 0.467 nan 8.360 nan 0.000 0.450 237 E N 0.203 120.414 120.200 0.018 0.000 2.106 237 E HA -0.133 4.217 4.350 0.000 0.000 0.192 237 E C 2.242 178.884 176.600 0.070 0.000 0.984 237 E CA 0.703 57.139 56.400 0.060 0.000 0.806 237 E CB -0.162 29.555 29.700 0.028 0.000 0.750 237 E HN 0.370 nan 8.360 nan 0.000 0.458 238 I N 0.619 121.227 120.570 0.063 0.000 2.202 238 I HA -0.263 3.907 4.170 0.000 0.000 0.242 238 I C 2.503 178.663 176.117 0.072 0.000 1.091 238 I CA 0.608 61.946 61.300 0.063 0.000 1.368 238 I CB -0.201 37.839 38.000 0.066 0.000 1.058 238 I HN 0.074 nan 8.210 nan 0.000 0.410 239 L N 1.195 122.471 121.223 0.089 0.000 2.017 239 L HA -0.236 4.104 4.340 0.000 0.000 0.208 239 L C 2.491 179.384 176.870 0.038 0.000 1.073 239 L CA 1.926 56.798 54.840 0.052 0.000 0.745 239 L CB -0.642 41.412 42.059 -0.008 0.000 0.894 239 L HN 0.104 nan 8.230 nan 0.000 0.432 240 K N -0.721 119.751 120.400 0.120 0.000 2.057 240 K HA -0.182 4.138 4.320 0.000 0.000 0.207 240 K C 1.993 178.603 176.600 0.017 0.000 1.049 240 K CA 1.377 57.699 56.287 0.059 0.000 0.931 240 K CB -0.273 32.316 32.500 0.149 0.000 0.714 240 K HN 0.441 nan 8.250 nan 0.000 0.440 241 A N 1.735 124.575 122.820 0.034 0.000 1.883 241 A HA -0.166 4.154 4.320 0.000 0.000 0.217 241 A C 2.096 179.680 177.584 -0.001 0.000 1.186 241 A CA 1.333 53.380 52.037 0.017 0.000 0.624 241 A CB -0.464 18.551 19.000 0.025 0.000 0.822 241 A HN 0.248 nan 8.150 nan 0.000 0.444 242 R N -0.310 120.188 120.500 -0.003 0.000 2.073 242 R HA -0.023 4.317 4.340 0.000 0.000 0.234 242 R C 2.046 178.312 176.300 -0.057 0.000 1.134 242 R CA 1.481 57.564 56.100 -0.028 0.000 0.952 242 R CB -0.989 29.298 30.300 -0.020 0.000 0.850 242 R HN 0.655 nan 8.270 nan 0.000 0.433 243 I N 0.566 121.094 120.570 -0.070 0.000 2.252 243 I HA -0.246 3.924 4.170 0.000 0.000 0.245 243 I C 2.003 178.081 176.117 -0.065 0.000 1.102 243 I CA 0.840 62.083 61.300 -0.095 0.000 1.385 243 I CB -0.224 37.697 38.000 -0.130 0.000 1.064 243 I HN 0.009 nan 8.210 nan 0.000 0.414 244 L N 0.665 121.860 121.223 -0.047 0.000 2.201 244 L HA -0.112 4.228 4.340 0.000 0.000 0.212 244 L C 2.605 179.470 176.870 -0.009 0.000 1.105 244 L CA 1.701 56.523 54.840 -0.029 0.000 0.775 244 L CB -0.953 41.092 42.059 -0.022 0.000 0.913 244 L HN 0.178 nan 8.230 nan 0.000 0.440 245 A N -1.827 120.988 122.820 -0.010 0.000 1.902 245 A HA -0.239 4.081 4.320 0.000 0.000 0.217 245 A C 2.603 180.206 177.584 0.032 0.000 1.181 245 A CA 2.062 54.103 52.037 0.006 0.000 0.623 245 A CB -0.838 18.157 19.000 -0.008 0.000 0.818 245 A HN 0.391 nan 8.150 nan 0.000 0.443 246 S N -0.727 114.980 115.700 0.012 0.000 2.357 246 S HA 0.046 4.516 4.470 0.000 0.000 0.221 246 S C 2.215 176.854 174.600 0.064 0.000 1.031 246 S CA 1.383 59.607 58.200 0.039 0.000 0.982 246 S CB -0.474 62.720 63.200 -0.009 0.000 0.853 246 S HN 0.792 nan 8.310 nan 0.000 0.458 247 A N 1.871 124.702 122.820 0.019 0.000 1.902 247 A HA -0.108 4.212 4.320 0.000 0.000 0.217 247 A C 2.166 179.770 177.584 0.033 0.000 1.181 247 A CA 1.796 53.839 52.037 0.011 0.000 0.623 247 A CB -0.754 18.233 19.000 -0.020 0.000 0.818 247 A HN 0.634 nan 8.150 nan 0.000 0.443 248 R N -1.430 119.096 120.500 0.043 0.000 2.081 248 R HA -0.229 4.111 4.340 0.000 0.000 0.235 248 R C 2.173 178.536 176.300 0.104 0.000 1.131 248 R CA 2.052 58.184 56.100 0.053 0.000 0.960 248 R CB -0.501 29.821 30.300 0.036 0.000 0.856 248 R HN 0.710 nan 8.270 nan 0.000 0.436 249 H N 0.488 119.593 119.070 0.057 0.000 2.321 249 H HA -0.111 4.445 4.556 0.000 0.000 0.300 249 H C 2.025 177.445 175.328 0.152 0.000 1.087 249 H CA 2.353 58.477 56.048 0.126 0.000 1.319 249 H CB 0.026 29.841 29.762 0.088 0.000 1.379 249 H HN 0.170 nan 8.280 nan 0.000 0.501 250 K N -0.156 120.289 120.400 0.074 0.000 2.057 250 K HA -0.114 4.206 4.320 0.000 0.000 0.207 250 K C 2.266 178.832 176.600 -0.056 0.000 1.049 250 K CA 1.190 57.472 56.287 -0.008 0.000 0.931 250 K CB -0.298 32.218 32.500 0.026 0.000 0.714 250 K HN 0.341 nan 8.250 nan 0.000 0.440 251 A N 0.322 123.133 122.820 -0.016 0.000 1.933 251 A HA -0.189 4.131 4.320 0.000 0.000 0.218 251 A C 2.069 179.638 177.584 -0.026 0.000 1.175 251 A CA 1.491 53.514 52.037 -0.024 0.000 0.628 251 A CB -0.910 18.087 19.000 -0.004 0.000 0.814 251 A HN 0.637 nan 8.150 nan 0.000 0.444 252 Y N 0.723 120.940 120.300 -0.138 0.000 2.145 252 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 252 Y C 2.197 177.990 175.900 -0.177 0.000 1.145 252 Y CA 1.922 59.931 58.100 -0.152 0.000 1.148 252 Y CB -0.629 37.724 38.460 -0.178 0.000 0.981 252 Y HN 0.040 nan 8.280 nan 0.000 0.507 253 V N -0.438 119.152 119.914 -0.540 0.000 2.295 253 V HA -0.297 3.823 4.120 0.000 0.000 0.246 253 V C 2.461 178.354 176.094 -0.334 0.000 1.049 253 V CA 1.829 63.796 62.300 -0.555 0.000 1.024 253 V CB -0.919 30.691 31.823 -0.355 0.000 0.648 253 V HN 0.384 nan 8.190 nan 0.000 0.447 254 V N -0.084 119.703 119.914 -0.212 0.000 2.407 254 V HA -0.216 3.904 4.120 0.000 0.000 0.248 254 V C 2.422 178.434 176.094 -0.138 0.000 1.055 254 V CA 2.286 64.502 62.300 -0.141 0.000 1.049 254 V CB -0.535 31.232 31.823 -0.093 0.000 0.662 254 V HN 0.568 nan 8.190 nan 0.000 0.455 255 S N -0.454 115.155 115.700 -0.152 0.000 2.489 255 S HA 0.223 4.693 4.470 0.000 0.000 0.228 255 S C 1.223 175.739 174.600 -0.140 0.000 0.995 255 S CA 0.467 58.597 58.200 -0.117 0.000 0.934 255 S CB -0.219 62.937 63.200 -0.074 0.000 0.771 255 S HN 0.614 nan 8.310 nan 0.000 0.522 262 G N 0.479 109.264 108.800 -0.025 0.000 4.045 262 G HA2 -0.182 3.778 3.960 0.000 0.000 0.261 262 G HA3 -0.182 3.778 3.960 0.000 0.000 0.261 262 G C 1.191 176.077 174.900 -0.023 0.000 1.772 262 G CA 0.396 45.483 45.100 -0.023 0.000 1.264 262 G HN 1.113 nan 8.290 nan 0.000 0.609 263 L N 1.771 122.968 121.223 -0.043 0.000 2.127 263 L HA 0.216 4.557 4.340 0.000 0.000 0.211 263 L C 2.647 179.490 176.870 -0.045 0.000 1.089 263 L CA 3.021 57.832 54.840 -0.048 0.000 0.757 263 L CB -0.487 41.505 42.059 -0.112 0.000 0.899 263 L HN 0.566 nan 8.230 nan 0.000 0.434 264 R N -0.601 119.864 120.500 -0.059 0.000 2.189 264 R HA -0.086 4.254 4.340 0.000 0.000 0.218 264 R C 2.007 178.297 176.300 -0.016 0.000 1.074 264 R CA 1.397 57.467 56.100 -0.050 0.000 0.991 264 R CB -0.292 29.972 30.300 -0.059 0.000 0.883 264 R HN 0.574 nan 8.270 nan 0.000 0.457 265 N N -0.039 118.660 118.700 -0.002 0.000 2.166 265 N HA -0.159 4.581 4.740 0.000 0.000 0.186 265 N C 1.431 176.970 175.510 0.048 0.000 1.019 265 N CA 1.197 54.259 53.050 0.019 0.000 0.856 265 N CB -0.094 38.408 38.487 0.025 0.000 0.993 265 N HN 0.201 nan 8.380 nan 0.000 0.426 266 L N 1.041 122.299 121.223 0.058 0.000 2.127 266 L HA -0.173 4.167 4.340 0.000 0.000 0.211 266 L C 1.961 178.911 176.870 0.133 0.000 1.089 266 L CA 0.831 55.730 54.840 0.099 0.000 0.757 266 L CB -0.437 41.680 42.059 0.098 0.000 0.899 266 L HN 0.274 nan 8.230 nan 0.000 0.434 267 L N -0.472 120.803 121.223 0.086 0.000 2.456 267 L HA -0.154 4.186 4.340 0.000 0.000 0.224 267 L C 1.399 178.242 176.870 -0.046 0.000 1.148 267 L CA 0.969 55.846 54.840 0.062 0.000 0.825 267 L CB -0.527 41.540 42.059 0.014 0.000 0.937 267 L HN 0.400 nan 8.230 nan 0.000 0.450 268 N N -1.297 117.386 118.700 -0.028 0.000 2.322 268 N HA -0.067 4.673 4.740 0.000 0.000 0.194 268 N C 0.087 175.680 175.510 0.138 0.000 1.126 268 N CA -0.424 52.559 53.050 -0.112 0.000 0.845 268 N CB 0.180 38.646 38.487 -0.036 0.000 0.976 268 N HN 0.221 nan 8.380 nan 0.000 0.475 269 W N 1.479 122.811 121.300 0.052 0.000 2.257 269 W HA 0.108 4.768 4.660 0.000 0.000 0.337 269 W C 1.330 177.944 176.519 0.159 0.000 1.321 269 W CA 1.370 58.766 57.345 0.085 0.000 1.267 269 W CB 0.053 29.549 29.460 0.061 0.000 1.187 269 W HN 0.269 nan 8.180 nan 0.000 0.565 270 G N 3.301 111.751 108.800 -0.584 0.000 2.234 270 G HA2 -0.429 3.531 3.960 0.000 0.000 0.260 270 G HA3 -0.429 3.531 3.960 0.000 0.000 0.260 270 G C 0.812 175.464 174.900 -0.414 0.000 0.987 270 G CA 0.752 45.463 45.100 -0.648 0.000 0.625 270 G HN 0.720 nan 8.290 nan 0.000 0.532 271 H N 0.442 119.306 119.070 -0.344 0.000 2.544 271 H HA 0.351 4.907 4.556 0.000 0.000 0.269 271 H C 2.696 177.818 175.328 -0.343 0.000 0.970 271 H CA 1.346 57.108 56.048 -0.476 0.000 1.219 271 H CB 0.191 29.629 29.762 -0.540 0.000 1.421 271 H HN 0.413 nan 8.280 nan 0.000 0.555 272 S N 0.014 115.680 115.700 -0.058 0.000 2.345 272 S HA -0.080 4.390 4.470 0.000 0.000 0.220 272 S C 2.089 176.673 174.600 -0.027 0.000 1.031 272 S CA 1.183 59.382 58.200 -0.001 0.000 0.996 272 S CB -0.074 63.135 63.200 0.015 0.000 0.882 272 S HN 0.316 nan 8.310 nan 0.000 0.445 273 I N 1.115 121.635 120.570 -0.083 0.000 2.480 273 I HA -0.011 4.159 4.170 0.000 0.000 0.251 273 I C 2.644 178.693 176.117 -0.113 0.000 1.124 273 I CA 0.750 61.998 61.300 -0.085 0.000 1.444 273 I CB -0.801 37.136 38.000 -0.104 0.000 1.098 273 I HN 0.353 nan 8.210 nan 0.000 0.428 274 G N 0.221 108.895 108.800 -0.210 0.000 2.446 274 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 274 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 274 G C 1.441 176.269 174.900 -0.119 0.000 1.168 274 G CA 0.909 45.848 45.100 -0.269 0.000 0.771 274 G HN 0.443 nan 8.290 nan 0.000 0.551 275 H N 0.228 119.256 119.070 -0.069 0.000 2.423 275 H HA 0.112 4.668 4.556 0.000 0.000 0.297 275 H C 2.915 178.241 175.328 -0.004 0.000 1.075 275 H CA 0.425 56.477 56.048 0.006 0.000 1.342 275 H CB 0.194 29.992 29.762 0.061 0.000 1.395 275 H HN 0.449 nan 8.280 nan 0.000 0.530 276 A N 0.895 123.777 122.820 0.104 0.000 1.898 276 A HA -0.124 4.196 4.320 0.000 0.000 0.216 276 A C 2.312 179.914 177.584 0.030 0.000 1.181 276 A CA 1.146 53.217 52.037 0.056 0.000 0.620 276 A CB -0.513 18.503 19.000 0.027 0.000 0.819 276 A HN 0.301 nan 8.150 nan 0.000 0.442 277 I N -0.764 119.804 120.570 -0.003 0.000 2.202 277 I HA -0.236 3.935 4.170 0.000 0.000 0.242 277 I C 2.548 178.662 176.117 -0.004 0.000 1.091 277 I CA 1.711 62.996 61.300 -0.025 0.000 1.368 277 I CB -0.335 37.627 38.000 -0.062 0.000 1.058 277 I HN 0.513 nan 8.210 nan 0.000 0.410 278 E N 1.385 121.596 120.200 0.019 0.000 2.118 278 E HA -0.266 4.084 4.350 0.000 0.000 0.195 278 E C 2.251 178.878 176.600 0.044 0.000 0.992 278 E CA 1.348 57.774 56.400 0.045 0.000 0.804 278 E CB -0.050 29.718 29.700 0.115 0.000 0.741 278 E HN 0.482 nan 8.360 nan 0.000 0.458 279 A N 0.608 123.456 122.820 0.048 0.000 1.986 279 A HA -0.185 4.136 4.320 0.000 0.000 0.220 279 A C 2.045 179.648 177.584 0.033 0.000 1.171 279 A CA 1.504 53.565 52.037 0.040 0.000 0.640 279 A CB -0.470 18.561 19.000 0.052 0.000 0.811 279 A HN 0.368 nan 8.150 nan 0.000 0.451 280 I N -1.361 119.223 120.570 0.024 0.000 2.556 280 I HA -0.039 4.131 4.170 0.000 0.000 0.251 280 I C 1.912 178.034 176.117 0.008 0.000 1.105 280 I CA 0.590 61.898 61.300 0.012 0.000 1.436 280 I CB -0.193 37.804 38.000 -0.005 0.000 1.139 280 I HN 0.175 nan 8.210 nan 0.000 0.438 281 L N 0.060 121.286 121.223 0.004 0.000 2.492 281 L HA 0.047 4.387 4.340 0.000 0.000 0.223 281 L C 1.322 178.200 176.870 0.012 0.000 1.132 281 L CA 0.160 55.002 54.840 0.005 0.000 0.850 281 L CB -0.435 41.620 42.059 -0.005 0.000 0.966 281 L HN 0.193 nan 8.230 nan 0.000 0.454 282 T N 1.179 115.744 114.554 0.019 0.000 2.918 282 T HA 0.123 4.473 4.350 0.000 0.000 0.302 282 T C -1.384 173.326 174.700 0.017 0.000 1.045 282 T CA -1.253 60.861 62.100 0.024 0.000 1.114 282 T CB 1.117 70.004 68.868 0.031 0.000 0.965 282 T HN 0.014 nan 8.240 nan 0.000 0.540 283 P HA 0.105 nan 4.420 nan 0.000 0.251 283 P C 0.737 178.048 177.300 0.019 0.000 1.223 283 P CA 0.270 63.381 63.100 0.018 0.000 0.796 283 P CB 0.384 32.093 31.700 0.014 0.000 1.068 284 Q N -0.059 119.750 119.800 0.016 0.000 2.135 284 Q HA -0.026 4.314 4.340 0.000 0.000 0.204 284 Q C 0.966 176.976 176.000 0.017 0.000 0.981 284 Q CA 1.102 56.915 55.803 0.016 0.000 0.856 284 Q CB -0.367 28.379 28.738 0.014 0.000 0.902 284 Q HN 0.285 nan 8.270 nan 0.000 0.425 285 I N 1.050 121.629 120.570 0.015 0.000 2.377 285 I HA 0.213 4.383 4.170 0.000 0.000 0.293 285 I C 0.064 176.194 176.117 0.021 0.000 0.987 285 I CA -0.906 60.402 61.300 0.012 0.000 1.185 285 I CB 0.830 38.830 38.000 0.000 0.000 1.341 285 I HN 0.086 nan 8.210 nan 0.000 0.455 286 L N 4.295 125.533 121.223 0.024 0.000 2.472 286 L HA 0.121 4.461 4.340 0.000 0.000 0.260 286 L C 1.791 178.690 176.870 0.049 0.000 1.209 286 L CA -0.345 54.523 54.840 0.045 0.000 0.817 286 L CB 0.133 42.218 42.059 0.044 0.000 1.106 286 L HN 0.619 nan 8.230 nan 0.000 0.479 287 H N 1.424 120.490 119.070 -0.007 0.000 2.290 287 H HA -0.147 4.409 4.556 0.000 0.000 0.298 287 H C 1.793 177.087 175.328 -0.057 0.000 1.087 287 H CA 2.102 58.142 56.048 -0.013 0.000 1.291 287 H CB -0.104 29.668 29.762 0.017 0.000 1.369 287 H HN 0.768 nan 8.280 nan 0.000 0.492 288 G N -0.134 108.607 108.800 -0.098 0.000 2.422 288 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 288 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 288 G C 1.530 176.325 174.900 -0.173 0.000 1.146 288 G CA 0.833 45.832 45.100 -0.168 0.000 0.769 288 G HN 0.573 nan 8.290 nan 0.000 0.547 289 E N -0.368 119.770 120.200 -0.103 0.000 2.077 289 E HA -0.124 4.226 4.350 0.000 0.000 0.193 289 E C 2.606 179.127 176.600 -0.131 0.000 0.989 289 E CA 1.094 57.444 56.400 -0.082 0.000 0.800 289 E CB -0.253 29.426 29.700 -0.035 0.000 0.746 289 E HN 0.445 nan 8.360 nan 0.000 0.452 290 C N 0.449 119.648 119.300 -0.168 0.000 2.446 290 C HA -0.057 4.403 4.460 0.000 0.000 0.277 290 C C 2.755 177.565 174.990 -0.300 0.000 1.275 290 C CA 0.165 59.068 59.018 -0.192 0.000 1.727 290 C CB -0.589 27.058 27.740 -0.155 0.000 2.010 290 C HN 0.250 nan 8.230 nan 0.000 0.486 291 V N 1.419 121.059 119.914 -0.456 0.000 2.515 291 V HA -0.185 3.935 4.120 0.000 0.000 0.250 291 V C 2.682 178.535 176.094 -0.402 0.000 1.058 291 V CA 2.047 64.002 62.300 -0.574 0.000 1.064 291 V CB -1.157 30.188 31.823 -0.797 0.000 0.675 291 V HN 0.596 nan 8.190 nan 0.000 0.461 292 A N 0.199 122.853 122.820 -0.277 0.000 1.877 292 A HA -0.188 4.132 4.320 0.000 0.000 0.216 292 A C 2.150 179.623 177.584 -0.186 0.000 1.186 292 A CA 2.001 53.924 52.037 -0.190 0.000 0.620 292 A CB -0.517 18.421 19.000 -0.104 0.000 0.822 292 A HN 0.514 nan 8.150 nan 0.000 0.443 293 I N -0.339 120.129 120.570 -0.170 0.000 2.315 293 I HA -0.169 4.001 4.170 0.000 0.000 0.248 293 I C 2.668 178.672 176.117 -0.188 0.000 1.117 293 I CA 1.006 62.221 61.300 -0.141 0.000 1.404 293 I CB -0.650 37.283 38.000 -0.112 0.000 1.071 293 I HN 0.394 nan 8.210 nan 0.000 0.419 294 G N 0.767 109.412 108.800 -0.257 0.000 2.422 294 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 294 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 294 G C 1.750 176.410 174.900 -0.399 0.000 1.146 294 G CA 0.502 45.422 45.100 -0.301 0.000 0.769 294 G HN 0.219 nan 8.290 nan 0.000 0.547 295 M N -0.008 119.279 119.600 -0.521 0.000 2.117 295 M HA -0.061 4.419 4.480 0.000 0.000 0.262 295 M C 2.699 178.764 176.300 -0.393 0.000 1.065 295 M CA 0.943 55.754 55.300 -0.815 0.000 1.114 295 M CB -0.318 31.774 32.600 -0.848 0.000 1.361 295 M HN 0.119 nan 8.290 nan 0.000 0.408 296 V N 0.447 120.240 119.914 -0.201 0.000 2.295 296 V HA -0.265 3.855 4.120 0.000 0.000 0.246 296 V C 2.419 178.483 176.094 -0.050 0.000 1.049 296 V CA 1.580 63.842 62.300 -0.063 0.000 1.024 296 V CB -0.732 31.066 31.823 -0.042 0.000 0.648 296 V HN 0.371 nan 8.190 nan 0.000 0.447 297 K N 0.160 120.504 120.400 -0.093 0.000 2.057 297 K HA -0.148 4.172 4.320 0.000 0.000 0.207 297 K C 2.048 178.624 176.600 -0.041 0.000 1.049 297 K CA 1.370 57.617 56.287 -0.066 0.000 0.931 297 K CB -0.391 32.058 32.500 -0.085 0.000 0.714 297 K HN 0.583 nan 8.250 nan 0.000 0.440 298 E N 0.294 120.448 120.200 -0.077 0.000 2.204 298 E HA -0.081 4.269 4.350 0.000 0.000 0.194 298 E C 1.888 178.588 176.600 0.168 0.000 0.989 298 E CA 0.782 57.191 56.400 0.014 0.000 0.824 298 E CB 0.016 29.665 29.700 -0.085 0.000 0.756 298 E HN 0.274 nan 8.360 nan 0.000 0.477 299 A N 1.392 124.326 122.820 0.191 0.000 1.897 299 A HA -0.177 4.143 4.320 0.000 0.000 0.215 299 A C 1.852 179.512 177.584 0.126 0.000 1.181 299 A CA 1.055 53.243 52.037 0.251 0.000 0.620 299 A CB -0.240 18.931 19.000 0.285 0.000 0.821 299 A HN 0.121 nan 8.150 nan 0.000 0.443 300 E N -0.642 119.607 120.200 0.081 0.000 2.204 300 E HA -0.155 4.195 4.350 0.000 0.000 0.194 300 E C 1.838 178.482 176.600 0.073 0.000 0.989 300 E CA 0.999 57.434 56.400 0.059 0.000 0.824 300 E CB -0.189 29.528 29.700 0.029 0.000 0.756 300 E HN 0.519 nan 8.360 nan 0.000 0.477 301 L N 0.845 122.109 121.223 0.068 0.000 2.072 301 L HA -0.028 4.312 4.340 0.000 0.000 0.205 301 L C 2.200 179.131 176.870 0.101 0.000 1.079 301 L CA 1.790 56.678 54.840 0.080 0.000 0.752 301 L CB -0.520 41.571 42.059 0.054 0.000 0.906 301 L HN 0.002 nan 8.230 nan 0.000 0.436 302 A N -0.327 122.540 122.820 0.077 0.000 1.933 302 A HA -0.237 4.083 4.320 0.000 0.000 0.218 302 A C 2.556 180.137 177.584 -0.004 0.000 1.175 302 A CA 1.779 53.827 52.037 0.019 0.000 0.628 302 A CB -0.649 18.370 19.000 0.031 0.000 0.814 302 A HN 0.514 nan 8.150 nan 0.000 0.444 303 R N -1.359 119.161 120.500 0.035 0.000 2.075 303 R HA -0.194 4.146 4.340 0.000 0.000 0.232 303 R C 2.184 178.500 176.300 0.026 0.000 1.126 303 R CA 1.820 57.932 56.100 0.020 0.000 0.963 303 R CB -0.472 29.850 30.300 0.037 0.000 0.858 303 R HN 0.748 nan 8.270 nan 0.000 0.435 304 H N 0.525 119.582 119.070 -0.022 0.000 2.352 304 H HA -0.088 4.468 4.556 0.000 0.000 0.299 304 H C 1.706 177.013 175.328 -0.035 0.000 1.097 304 H CA 2.027 58.062 56.048 -0.022 0.000 1.311 304 H CB -0.220 29.534 29.762 -0.014 0.000 1.377 304 H HN 0.195 nan 8.280 nan 0.000 0.504 305 L N -0.634 120.528 121.223 -0.101 0.000 2.551 305 L HA 0.102 4.442 4.340 0.000 0.000 0.228 305 L C 1.760 178.522 176.870 -0.179 0.000 1.153 305 L CA 0.618 55.354 54.840 -0.173 0.000 0.851 305 L CB -0.146 41.852 42.059 -0.102 0.000 0.959 305 L HN 0.712 nan 8.230 nan 0.000 0.451 306 G N 0.046 108.758 108.800 -0.145 0.000 2.143 306 G HA2 -0.293 3.668 3.960 0.000 0.000 0.249 306 G HA3 -0.293 3.668 3.960 0.000 0.000 0.249 306 G C 0.740 175.564 174.900 -0.127 0.000 0.981 306 G CA 0.450 45.478 45.100 -0.120 0.000 0.665 306 G HN 0.394 nan 8.290 nan 0.000 0.528 307 I N -1.111 119.358 120.570 -0.167 0.000 2.703 307 I HA 0.287 4.457 4.170 0.000 0.000 0.259 307 I C 1.021 177.067 176.117 -0.118 0.000 1.151 307 I CA 0.373 61.544 61.300 -0.216 0.000 1.470 307 I CB 0.159 37.900 38.000 -0.432 0.000 1.112 307 I HN 0.219 nan 8.210 nan 0.000 0.437 308 L N 0.897 122.070 121.223 -0.082 0.000 2.346 308 L HA 0.449 4.789 4.340 0.000 0.000 0.276 308 L C -0.275 176.573 176.870 -0.037 0.000 1.006 308 L CA -0.627 54.182 54.840 -0.053 0.000 0.817 308 L CB 1.269 43.308 42.059 -0.034 0.000 1.272 308 L HN -0.186 nan 8.230 nan 0.000 0.421 309 K N 2.135 122.513 120.400 -0.037 0.000 2.295 309 K HA 0.405 4.725 4.320 0.000 0.000 0.270 309 K C 1.149 177.740 176.600 -0.015 0.000 1.011 309 K CA 0.958 57.229 56.287 -0.027 0.000 0.953 309 K CB 1.123 33.606 32.500 -0.029 0.000 0.956 309 K HN 0.773 nan 8.250 nan 0.000 0.477 310 G N 1.135 109.932 108.800 -0.006 0.000 2.442 310 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 310 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 310 G C 1.183 176.086 174.900 0.006 0.000 1.141 310 G CA 0.867 45.970 45.100 0.005 0.000 0.763 310 G HN 0.421 nan 8.290 nan 0.000 0.554 311 V N 1.397 121.310 119.914 -0.001 0.000 2.407 311 V HA -0.143 3.977 4.120 0.000 0.000 0.248 311 V C 3.260 179.350 176.094 -0.006 0.000 1.055 311 V CA 1.936 64.237 62.300 0.001 0.000 1.049 311 V CB -0.756 31.066 31.823 -0.003 0.000 0.662 311 V HN 0.485 nan 8.190 nan 0.000 0.455 312 A N -0.161 122.643 122.820 -0.027 0.000 1.898 312 A HA -0.119 4.201 4.320 0.000 0.000 0.216 312 A C 2.377 179.943 177.584 -0.030 0.000 1.181 312 A CA 1.810 53.810 52.037 -0.062 0.000 0.620 312 A CB -0.594 18.351 19.000 -0.092 0.000 0.819 312 A HN 0.336 nan 8.150 nan 0.000 0.442 313 V N 0.131 120.049 119.914 0.006 0.000 2.343 313 V HA -0.237 3.883 4.120 0.000 0.000 0.247 313 V C 2.763 178.893 176.094 0.060 0.000 1.051 313 V CA 2.336 64.664 62.300 0.046 0.000 1.036 313 V CB -0.903 30.948 31.823 0.047 0.000 0.654 313 V HN 0.552 nan 8.190 nan 0.000 0.451 314 S N -0.497 115.232 115.700 0.047 0.000 2.368 314 S HA -0.194 4.276 4.470 0.000 0.000 0.225 314 S C 2.105 176.758 174.600 0.088 0.000 1.030 314 S CA 1.469 59.704 58.200 0.058 0.000 0.999 314 S CB -0.320 62.906 63.200 0.043 0.000 0.844 314 S HN 0.537 nan 8.310 nan 0.000 0.459 315 R N 0.527 121.080 120.500 0.089 0.000 2.081 315 R HA 0.024 4.364 4.340 0.000 0.000 0.235 315 R C 2.212 178.684 176.300 0.286 0.000 1.131 315 R CA 1.266 57.464 56.100 0.163 0.000 0.960 315 R CB -0.476 29.889 30.300 0.109 0.000 0.856 315 R HN 0.402 nan 8.270 nan 0.000 0.436 316 I N 0.108 120.805 120.570 0.212 0.000 2.142 316 I HA -0.266 3.904 4.170 0.000 0.000 0.240 316 I C 2.282 178.561 176.117 0.269 0.000 1.078 316 I CA 1.173 62.672 61.300 0.331 0.000 1.343 316 I CB -0.315 37.834 38.000 0.249 0.000 1.046 316 I HN -0.024 nan 8.210 nan 0.000 0.405 317 V N 1.064 121.079 119.914 0.168 0.000 2.287 317 V HA -0.321 3.799 4.120 0.000 0.000 0.248 317 V C 2.422 178.588 176.094 0.120 0.000 1.053 317 V CA 1.968 64.338 62.300 0.117 0.000 1.027 317 V CB -0.731 31.139 31.823 0.078 0.000 0.646 317 V HN 0.397 nan 8.190 nan 0.000 0.447 318 K N -0.997 119.480 120.400 0.128 0.000 2.097 318 K HA -0.194 4.126 4.320 0.000 0.000 0.206 318 K C 2.278 178.949 176.600 0.117 0.000 1.049 318 K CA 1.615 57.966 56.287 0.106 0.000 0.933 318 K CB -0.548 32.011 32.500 0.098 0.000 0.717 318 K HN 0.553 nan 8.250 nan 0.000 0.442 319 C N 1.137 120.546 119.300 0.182 0.000 2.446 319 C HA -0.017 4.443 4.460 0.000 0.000 0.277 319 C C 2.431 177.537 174.990 0.194 0.000 1.275 319 C CA 0.433 59.540 59.018 0.149 0.000 1.727 319 C CB -0.897 26.884 27.740 0.069 0.000 2.010 319 C HN 0.390 nan 8.230 nan 0.000 0.486 320 L N 1.252 122.585 121.223 0.183 0.000 2.012 320 L HA -0.131 4.209 4.340 0.000 0.000 0.210 320 L C 3.009 179.961 176.870 0.138 0.000 1.073 320 L CA 1.886 56.818 54.840 0.154 0.000 0.748 320 L CB -0.789 41.332 42.059 0.103 0.000 0.891 320 L HN 0.432 nan 8.230 nan 0.000 0.431 321 A N -0.200 122.678 122.820 0.097 0.000 1.933 321 A HA -0.156 4.164 4.320 0.000 0.000 0.218 321 A C 2.516 180.126 177.584 0.043 0.000 1.175 321 A CA 1.611 53.687 52.037 0.064 0.000 0.628 321 A CB -0.686 18.341 19.000 0.046 0.000 0.814 321 A HN 0.422 nan 8.150 nan 0.000 0.444 322 A N -1.546 121.287 122.820 0.022 0.000 1.940 322 A HA -0.113 4.207 4.320 0.000 0.000 0.219 322 A C 1.821 179.296 177.584 -0.181 0.000 1.176 322 A CA 1.461 53.439 52.037 -0.098 0.000 0.631 322 A CB -0.698 18.204 19.000 -0.165 0.000 0.814 322 A HN 0.592 nan 8.150 nan 0.000 0.446 323 Y N -0.637 119.681 120.300 0.029 0.000 2.471 323 Y HA 0.341 4.892 4.550 0.000 0.000 0.286 323 Y C 1.757 177.696 175.900 0.066 0.000 1.188 323 Y CA 0.311 58.445 58.100 0.057 0.000 1.286 323 Y CB -0.084 38.412 38.460 0.061 0.000 1.072 323 Y HN 0.463 nan 8.280 nan 0.000 0.517 324 G N 0.242 109.119 108.800 0.128 0.000 2.143 324 G HA2 -0.284 3.676 3.960 0.000 0.000 0.249 324 G HA3 -0.284 3.676 3.960 0.000 0.000 0.249 324 G C -0.033 174.921 174.900 0.090 0.000 0.981 324 G CA -0.081 45.076 45.100 0.096 0.000 0.665 324 G HN 0.256 nan 8.290 nan 0.000 0.528 325 L N 2.023 123.305 121.223 0.098 0.000 2.375 325 L HA 0.495 4.835 4.340 0.000 0.000 0.271 325 L C -1.175 175.716 176.870 0.034 0.000 1.107 325 L CA -2.186 52.689 54.840 0.059 0.000 0.806 325 L CB 1.053 43.143 42.059 0.052 0.000 1.146 325 L HN -0.016 nan 8.230 nan 0.000 0.447 326 P HA 0.090 nan 4.420 nan 0.000 0.274 326 P C -0.147 177.147 177.300 -0.010 0.000 1.231 326 P CA -0.261 62.839 63.100 0.001 0.000 0.790 326 P CB 1.102 32.796 31.700 -0.011 0.000 0.951 327 T N -2.880 111.670 114.554 -0.006 0.000 3.111 327 T HA 0.271 4.621 4.350 0.000 0.000 0.284 327 T C 0.324 175.013 174.700 -0.018 0.000 0.983 327 T CA -0.284 61.809 62.100 -0.010 0.000 0.900 327 T CB -0.204 68.671 68.868 0.012 0.000 1.132 327 T HN 0.479 nan 8.240 nan 0.000 0.531 328 S N -0.282 115.407 115.700 -0.018 0.000 2.537 328 S HA 0.558 5.028 4.470 0.000 0.000 0.270 328 S C 0.293 174.880 174.600 -0.020 0.000 1.142 328 S CA -0.802 57.387 58.200 -0.019 0.000 0.870 328 S CB 1.162 64.359 63.200 -0.006 0.000 1.112 328 S HN 0.218 nan 8.310 nan 0.000 0.466 329 L N 2.772 123.981 121.223 -0.024 0.000 2.275 329 L HA 0.096 4.436 4.340 0.000 0.000 0.215 329 L C 1.723 178.593 176.870 0.000 0.000 1.119 329 L CA 0.972 55.798 54.840 -0.023 0.000 0.790 329 L CB -0.198 41.838 42.059 -0.038 0.000 0.919 329 L HN 0.641 nan 8.230 nan 0.000 0.443 330 K N -0.421 119.984 120.400 0.007 0.000 2.476 330 K HA -0.002 4.318 4.320 0.000 0.000 0.196 330 K C 0.306 176.914 176.600 0.013 0.000 1.025 330 K CA -0.194 56.104 56.287 0.019 0.000 1.138 330 K CB -0.101 32.411 32.500 0.021 0.000 0.860 330 K HN 0.174 nan 8.250 nan 0.000 0.515 331 D N 1.077 121.481 120.400 0.007 0.000 2.472 331 D HA -0.063 4.577 4.640 0.000 0.000 0.248 331 D C 1.039 177.345 176.300 0.010 0.000 1.174 331 D CA 0.043 54.047 54.000 0.007 0.000 0.883 331 D CB 1.104 41.906 40.800 0.003 0.000 1.149 331 D HN 0.195 nan 8.370 nan 0.000 0.488 332 A N 6.043 128.870 122.820 0.011 0.000 1.896 332 A HA -0.269 4.051 4.320 0.000 0.000 0.220 332 A C 2.232 179.823 177.584 0.011 0.000 1.206 332 A CA 1.828 53.872 52.037 0.011 0.000 0.647 332 A CB -0.397 18.609 19.000 0.010 0.000 0.828 332 A HN 0.790 nan 8.150 nan 0.000 0.455 333 R N -0.765 119.742 120.500 0.012 0.000 2.092 333 R HA -0.088 4.253 4.340 0.000 0.000 0.231 333 R C 1.960 178.267 176.300 0.012 0.000 1.119 333 R CA 1.425 57.533 56.100 0.013 0.000 0.970 333 R CB -0.278 30.030 30.300 0.015 0.000 0.864 333 R HN 0.505 nan 8.270 nan 0.000 0.440 334 I N 1.096 121.672 120.570 0.010 0.000 2.179 334 I HA -0.264 3.906 4.170 0.000 0.000 0.242 334 I C 2.323 178.447 176.117 0.012 0.000 1.088 334 I CA 1.372 62.676 61.300 0.007 0.000 1.357 334 I CB -1.066 36.934 38.000 0.001 0.000 1.051 334 I HN 0.194 nan 8.210 nan 0.000 0.409 335 R N 1.472 121.981 120.500 0.015 0.000 2.096 335 R HA -0.171 4.169 4.340 0.000 0.000 0.235 335 R C 2.075 178.385 176.300 0.017 0.000 1.127 335 R CA 1.290 57.402 56.100 0.020 0.000 0.968 335 R CB -0.588 29.725 30.300 0.021 0.000 0.861 335 R HN 0.579 nan 8.270 nan 0.000 0.440 336 K N 0.309 120.718 120.400 0.014 0.000 2.432 336 K HA 0.027 4.347 4.320 0.000 0.000 0.196 336 K C 1.816 178.424 176.600 0.012 0.000 1.038 336 K CA 0.759 57.053 56.287 0.012 0.000 0.986 336 K CB 0.016 32.523 32.500 0.011 0.000 0.782 336 K HN 0.122 nan 8.250 nan 0.000 0.485 337 L N 1.440 122.671 121.223 0.013 0.000 2.416 337 L HA 0.052 4.393 4.340 0.000 0.000 0.216 337 L C 0.974 177.852 176.870 0.014 0.000 1.098 337 L CA 0.741 55.589 54.840 0.013 0.000 0.840 337 L CB 0.395 42.462 42.059 0.014 0.000 0.981 337 L HN 0.351 nan 8.230 nan 0.000 0.462 338 T N -2.626 111.937 114.554 0.015 0.000 3.483 338 T HA 0.528 4.878 4.350 0.000 0.000 0.258 338 T C 0.266 174.978 174.700 0.021 0.000 1.013 338 T CA -0.445 61.665 62.100 0.017 0.000 1.078 338 T CB 0.375 69.253 68.868 0.016 0.000 1.111 338 T HN 0.076 nan 8.240 nan 0.000 0.538 339 A N 0.419 123.249 122.820 0.017 0.000 2.524 339 A HA 0.569 4.889 4.320 0.000 0.000 0.250 339 A C 1.645 179.239 177.584 0.017 0.000 1.078 339 A CA 0.472 52.519 52.037 0.017 0.000 0.761 339 A CB -0.958 18.049 19.000 0.011 0.000 1.012 339 A HN 1.855 nan 8.150 nan 0.000 0.500 340 G N 1.728 110.540 108.800 0.021 0.000 2.159 340 G HA2 -0.171 3.790 3.960 0.000 0.000 0.227 340 G HA3 -0.171 3.790 3.960 0.000 0.000 0.227 340 G C 0.050 174.969 174.900 0.032 0.000 0.986 340 G CA 0.447 45.559 45.100 0.020 0.000 0.651 340 G HN 0.821 nan 8.290 nan 0.000 0.523 341 K N 0.110 120.538 120.400 0.047 0.000 2.371 341 K HA 0.650 4.970 4.320 0.000 0.000 0.251 341 K C -1.103 175.567 176.600 0.118 0.000 0.934 341 K CA -0.891 55.432 56.287 0.060 0.000 0.798 341 K CB 2.128 34.648 32.500 0.033 0.000 1.204 341 K HN 0.318 nan 8.250 nan 0.000 0.427 342 H N 1.117 120.183 119.070 -0.006 0.000 3.029 342 H HA 0.263 4.819 4.556 0.000 0.000 0.358 342 H C -1.568 173.756 175.328 -0.006 0.000 1.129 342 H CA -0.603 55.441 56.048 -0.007 0.000 1.230 342 H CB 1.364 31.121 29.762 -0.009 0.000 1.827 342 H HN 0.683 nan 8.280 nan 0.000 0.530 343 C N 4.580 123.498 119.300 -0.637 0.000 2.225 343 C HA 0.322 4.782 4.460 0.000 0.000 0.323 343 C C 0.954 175.594 174.990 -0.583 0.000 1.164 343 C CA -0.611 58.145 59.018 -0.437 0.000 1.565 343 C CB -0.937 26.660 27.740 -0.238 0.000 2.124 343 C HN 0.650 nan 8.230 nan 0.000 0.461 344 S N 2.354 117.856 115.700 -0.329 0.000 2.632 344 S HA 0.383 4.853 4.470 0.000 0.000 0.267 344 S C 1.036 175.595 174.600 -0.068 0.000 1.276 344 S CA -0.571 57.559 58.200 -0.117 0.000 0.998 344 S CB 0.797 64.022 63.200 0.041 0.000 0.953 344 S HN 0.440 nan 8.310 nan 0.000 0.547 345 V N 1.179 121.081 119.914 -0.021 0.000 2.343 345 V HA -0.153 3.968 4.120 0.000 0.000 0.247 345 V C 2.248 178.347 176.094 0.009 0.000 1.051 345 V CA 2.176 64.469 62.300 -0.012 0.000 1.036 345 V CB -0.982 30.839 31.823 -0.004 0.000 0.654 345 V HN 0.851 nan 8.190 nan 0.000 0.451 346 D N -0.528 119.884 120.400 0.019 0.000 2.123 346 D HA -0.216 4.424 4.640 0.000 0.000 0.196 346 D C 2.202 178.541 176.300 0.065 0.000 0.992 346 D CA 1.548 55.572 54.000 0.040 0.000 0.833 346 D CB -0.126 40.689 40.800 0.026 0.000 0.954 346 D HN 0.496 nan 8.370 nan 0.000 0.455 347 Q N 0.217 120.034 119.800 0.028 0.000 2.050 347 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 347 Q C 2.347 178.402 176.000 0.092 0.000 0.980 347 Q CA 0.976 56.799 55.803 0.034 0.000 0.840 347 Q CB -0.154 28.571 28.738 -0.022 0.000 0.898 347 Q HN 0.263 nan 8.270 nan 0.000 0.424 348 L N -0.715 120.531 121.223 0.038 0.000 2.027 348 L HA -0.178 4.162 4.340 0.000 0.000 0.206 348 L C 2.366 179.271 176.870 0.058 0.000 1.074 348 L CA 0.750 55.610 54.840 0.033 0.000 0.745 348 L CB -0.428 41.623 42.059 -0.013 0.000 0.898 348 L HN 0.372 nan 8.230 nan 0.000 0.433 349 M N -0.998 118.639 119.600 0.061 0.000 2.159 349 M HA -0.228 4.252 4.480 0.000 0.000 0.263 349 M C 2.351 178.699 176.300 0.079 0.000 1.063 349 M CA 1.712 57.045 55.300 0.055 0.000 1.110 349 M CB -1.205 31.425 32.600 0.051 0.000 1.374 349 M HN 0.186 nan 8.290 nan 0.000 0.411 350 F N 2.126 122.071 119.950 -0.007 0.000 2.102 350 F HA -0.212 4.315 4.527 0.000 0.000 0.298 350 F C 2.050 177.850 175.800 -0.000 0.000 1.105 350 F CA 1.616 59.615 58.000 -0.003 0.000 1.239 350 F CB -0.378 38.620 39.000 -0.004 0.000 0.991 350 F HN 0.216 nan 8.300 nan 0.000 0.474 351 N N 0.258 119.047 118.700 0.148 0.000 2.309 351 N HA -0.152 4.588 4.740 0.000 0.000 0.182 351 N C 1.863 177.351 175.510 -0.037 0.000 1.018 351 N CA 1.437 54.514 53.050 0.046 0.000 0.876 351 N CB -0.358 38.201 38.487 0.119 0.000 0.972 351 N HN 0.429 nan 8.380 nan 0.000 0.434 352 M N 0.276 119.860 119.600 -0.026 0.000 2.319 352 M HA 0.028 4.508 4.480 0.000 0.000 0.265 352 M C 0.971 177.233 176.300 -0.064 0.000 1.068 352 M CA 0.466 55.754 55.300 -0.021 0.000 1.118 352 M CB -0.054 32.542 32.600 -0.006 0.000 1.395 352 M HN -0.030 nan 8.290 nan 0.000 0.435 353 A N 1.828 124.565 122.820 -0.139 0.000 3.004 353 A HA 0.411 4.732 4.320 0.000 0.000 0.252 353 A C 0.014 177.481 177.584 -0.194 0.000 1.802 353 A CA 0.353 52.286 52.037 -0.175 0.000 1.424 353 A CB -1.048 17.801 19.000 -0.251 0.000 1.005 353 A HN 0.405 nan 8.150 nan 0.000 0.631 364 K N 1.827 122.248 120.400 0.036 0.000 2.293 364 K HA 0.531 4.851 4.320 0.000 0.000 0.267 364 K C -0.796 175.841 176.600 0.063 0.000 1.010 364 K CA -0.380 55.936 56.287 0.049 0.000 0.875 364 K CB 0.814 33.339 32.500 0.042 0.000 1.106 364 K HN 0.367 nan 8.250 nan 0.000 0.450 365 I N 2.349 122.967 120.570 0.081 0.000 2.545 365 I HA 0.212 4.382 4.170 0.000 0.000 0.292 365 I C -0.135 176.071 176.117 0.149 0.000 1.040 365 I CA -1.416 59.947 61.300 0.105 0.000 1.068 365 I CB 2.352 40.407 38.000 0.090 0.000 1.251 365 I HN 0.165 nan 8.210 nan 0.000 0.424 366 V N 6.738 126.776 119.914 0.207 0.000 2.470 366 V HA 0.190 4.310 4.120 0.000 0.000 0.276 366 V C 0.163 176.427 176.094 0.283 0.000 1.040 366 V CA 0.019 62.466 62.300 0.245 0.000 1.008 366 V CB 0.586 32.604 31.823 0.325 0.000 0.990 366 V HN 0.404 nan 8.190 nan 0.000 0.477 367 L N 6.379 127.711 121.223 0.182 0.000 2.329 367 L HA 0.586 4.926 4.340 0.000 0.000 0.279 367 L C -0.404 176.493 176.870 0.046 0.000 1.014 367 L CA -0.482 54.439 54.840 0.135 0.000 0.814 367 L CB 1.659 43.779 42.059 0.102 0.000 1.257 367 L HN 0.403 nan 8.230 nan 0.000 0.424 368 L N 1.793 122.982 121.223 -0.056 0.000 2.309 368 L HA 0.344 4.684 4.340 0.000 0.000 0.282 368 L C 1.014 177.842 176.870 -0.069 0.000 1.036 368 L CA -0.258 54.490 54.840 -0.153 0.000 0.806 368 L CB 1.977 43.817 42.059 -0.365 0.000 1.220 368 L HN 0.780 nan 8.230 nan 0.000 0.429 369 S N 0.848 116.530 115.700 -0.029 0.000 2.517 369 S HA 0.477 4.947 4.470 0.000 0.000 0.214 369 S C 0.427 174.994 174.600 -0.054 0.000 0.991 369 S CA 0.175 58.372 58.200 -0.004 0.000 0.906 369 S CB 0.476 63.732 63.200 0.093 0.000 0.789 369 S HN 0.744 nan 8.310 nan 0.000 0.513 370 A N 0.359 123.118 122.820 -0.103 0.000 2.583 370 A HA 0.569 4.889 4.320 0.000 0.000 0.292 370 A C -1.098 176.361 177.584 -0.208 0.000 1.045 370 A CA -0.966 50.992 52.037 -0.130 0.000 0.672 370 A CB 0.087 19.031 19.000 -0.093 0.000 1.283 370 A HN 0.298 nan 8.150 nan 0.000 0.419 371 I N 1.745 122.163 120.570 -0.253 0.000 2.662 371 I HA 0.323 4.493 4.170 0.000 0.000 0.285 371 I C 1.520 177.480 176.117 -0.261 0.000 1.161 371 I CA 2.105 63.182 61.300 -0.371 0.000 1.415 371 I CB 0.434 38.115 38.000 -0.531 0.000 1.385 371 I HN 1.526 nan 8.210 nan 0.000 0.552 372 G N 4.006 112.650 108.800 -0.260 0.000 2.195 372 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 372 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 372 G C 0.339 175.152 174.900 -0.144 0.000 0.984 372 G CA -0.017 44.980 45.100 -0.170 0.000 0.633 372 G HN 0.545 nan 8.290 nan 0.000 0.525 373 T N 2.845 117.305 114.554 -0.157 0.000 2.930 373 T HA 0.561 4.911 4.350 0.000 0.000 0.313 373 T C -2.792 171.843 174.700 -0.109 0.000 1.019 373 T CA -0.878 61.157 62.100 -0.107 0.000 1.004 373 T CB 2.906 71.730 68.868 -0.073 0.000 0.987 373 T HN 0.050 nan 8.240 nan 0.000 0.456 374 P HA 0.106 nan 4.420 nan 0.000 0.271 374 P C 0.164 177.472 177.300 0.014 0.000 1.218 374 P CA -0.464 62.596 63.100 -0.067 0.000 0.780 374 P CB 0.596 32.265 31.700 -0.052 0.000 0.901 375 Y N 2.603 122.859 120.300 -0.073 0.000 2.181 375 Y HA -0.077 4.473 4.550 0.000 0.000 0.288 375 Y C 0.423 176.306 175.900 -0.028 0.000 1.146 375 Y CA 1.632 59.706 58.100 -0.044 0.000 1.164 375 Y CB 0.297 38.740 38.460 -0.028 0.000 0.982 375 Y HN 0.370 nan 8.280 nan 0.000 0.515 376 E N -1.538 118.576 120.200 -0.142 0.000 2.416 376 E HA 0.215 4.565 4.350 0.000 0.000 0.273 376 E C -0.288 176.267 176.600 -0.074 0.000 0.935 376 E CA -0.032 56.246 56.400 -0.204 0.000 0.784 376 E CB 1.635 31.218 29.700 -0.194 0.000 1.301 376 E HN 0.054 nan 8.360 nan 0.000 0.454 377 T N -0.482 114.031 114.554 -0.068 0.000 3.418 377 T HA 0.247 4.597 4.350 0.000 0.000 0.239 377 T C 0.067 174.757 174.700 -0.016 0.000 0.905 377 T CA -0.355 61.727 62.100 -0.029 0.000 0.929 377 T CB -0.716 68.135 68.868 -0.028 0.000 1.121 377 T HN 0.545 nan 8.240 nan 0.000 0.608 378 R N -1.738 118.759 120.500 -0.004 0.000 2.829 378 R HA 0.629 4.969 4.340 0.000 0.000 0.284 378 R C -1.447 174.877 176.300 0.040 0.000 1.006 378 R CA -1.147 54.960 56.100 0.013 0.000 0.844 378 R CB 0.211 30.511 30.300 -0.000 0.000 1.309 378 R HN 0.081 nan 8.270 nan 0.000 0.494 379 A N 1.400 124.251 122.820 0.051 0.000 2.462 379 A HA 0.479 4.799 4.320 0.000 0.000 0.243 379 A C -0.239 177.392 177.584 0.078 0.000 1.076 379 A CA -0.161 51.922 52.037 0.078 0.000 0.773 379 A CB 0.393 19.436 19.000 0.070 0.000 1.010 379 A HN 0.572 nan 8.150 nan 0.000 0.493 380 S N 0.345 116.112 115.700 0.111 0.000 2.617 380 S HA 0.436 4.906 4.470 0.000 0.000 0.283 380 S C -0.025 174.632 174.600 0.094 0.000 1.189 380 S CA -0.656 57.618 58.200 0.124 0.000 1.036 380 S CB 1.471 64.797 63.200 0.210 0.000 1.014 380 S HN 0.559 nan 8.310 nan 0.000 0.522 381 V N 3.162 123.125 119.914 0.082 0.000 2.470 381 V HA 0.280 4.400 4.120 0.000 0.000 0.276 381 V C -0.131 176.001 176.094 0.064 0.000 1.040 381 V CA -0.165 62.171 62.300 0.061 0.000 1.008 381 V CB 0.551 32.403 31.823 0.049 0.000 0.990 381 V HN 0.625 nan 8.190 nan 0.000 0.477 382 V N 4.072 124.018 119.914 0.054 0.000 2.735 382 V HA 0.734 4.855 4.120 0.000 0.000 0.310 382 V C 0.395 176.513 176.094 0.040 0.000 1.061 382 V CA -0.782 61.549 62.300 0.051 0.000 0.913 382 V CB 2.007 33.862 31.823 0.054 0.000 1.005 382 V HN 0.972 nan 8.190 nan 0.000 0.428 383 A N 2.813 125.658 122.820 0.041 0.000 2.388 383 A HA 0.353 4.673 4.320 0.000 0.000 0.257 383 A C 1.134 178.735 177.584 0.027 0.000 1.095 383 A CA -0.341 51.716 52.037 0.034 0.000 0.791 383 A CB 0.028 19.051 19.000 0.038 0.000 1.029 383 A HN 0.876 nan 8.150 nan 0.000 0.489 384 N N 1.279 119.991 118.700 0.020 0.000 2.149 384 N HA -0.170 4.570 4.740 0.000 0.000 0.188 384 N C 1.358 176.873 175.510 0.007 0.000 1.019 384 N CA 1.890 54.948 53.050 0.013 0.000 0.857 384 N CB -0.204 38.291 38.487 0.013 0.000 0.997 384 N HN 0.840 nan 8.380 nan 0.000 0.426 385 E N 0.493 120.702 120.200 0.015 0.000 2.118 385 E HA -0.147 4.203 4.350 0.000 0.000 0.195 385 E C 0.952 177.551 176.600 -0.002 0.000 0.992 385 E CA 0.875 57.282 56.400 0.012 0.000 0.804 385 E CB 0.002 29.718 29.700 0.026 0.000 0.741 385 E HN 0.388 nan 8.360 nan 0.000 0.458 386 D N 0.437 120.847 120.400 0.017 0.000 2.194 386 D HA -0.063 4.577 4.640 0.000 0.000 0.204 386 D C 2.032 178.259 176.300 -0.120 0.000 0.964 386 D CA 0.677 54.671 54.000 -0.011 0.000 0.846 386 D CB 0.032 40.914 40.800 0.136 0.000 0.962 386 D HN 0.220 nan 8.370 nan 0.000 0.490 387 I N 0.875 121.414 120.570 -0.051 0.000 2.252 387 I HA -0.199 3.971 4.170 0.000 0.000 0.245 387 I C 2.486 178.556 176.117 -0.078 0.000 1.102 387 I CA 0.840 62.107 61.300 -0.056 0.000 1.385 387 I CB -0.142 37.846 38.000 -0.021 0.000 1.064 387 I HN -0.147 nan 8.210 nan 0.000 0.414 388 R N 0.522 120.984 120.500 -0.062 0.000 2.120 388 R HA -0.142 4.198 4.340 0.000 0.000 0.234 388 R C 2.382 178.631 176.300 -0.084 0.000 1.123 388 R CA 1.704 57.772 56.100 -0.054 0.000 0.975 388 R CB -0.446 29.837 30.300 -0.028 0.000 0.866 388 R HN 0.441 nan 8.270 nan 0.000 0.446 389 V N -2.127 117.699 119.914 -0.146 0.000 2.427 389 V HA -0.123 3.997 4.120 0.000 0.000 0.248 389 V C 2.033 178.020 176.094 -0.180 0.000 1.051 389 V CA 1.461 63.652 62.300 -0.181 0.000 1.048 389 V CB -0.564 31.067 31.823 -0.320 0.000 0.666 389 V HN 0.012 nan 8.190 nan 0.000 0.456 390 V N 0.410 120.197 119.914 -0.211 0.000 2.515 390 V HA -0.092 4.029 4.120 0.000 0.000 0.250 390 V C 2.494 178.540 176.094 -0.080 0.000 1.058 390 V CA 2.052 64.269 62.300 -0.137 0.000 1.064 390 V CB -0.554 31.198 31.823 -0.119 0.000 0.675 390 V HN 0.511 nan 8.190 nan 0.000 0.461 391 L N -0.199 120.981 121.223 -0.072 0.000 2.558 391 L HA 0.250 4.590 4.340 0.000 0.000 0.225 391 L C 1.621 178.469 176.870 -0.037 0.000 1.128 391 L CA 0.068 54.878 54.840 -0.051 0.000 0.868 391 L CB -0.570 41.461 42.059 -0.046 0.000 1.006 391 L HN 0.313 nan 8.230 nan 0.000 0.454 392 A N 0.000 122.797 122.820 -0.038 0.000 2.254 392 A HA 0.000 4.320 4.320 0.000 0.000 0.244 392 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 392 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486