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 1wp4_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKVAFIGLGA MGYPMAGHLA RRFPTLVWNR TFEKALRHQE EFGSEAVPLE DATA SEQUENCE RVAEARVIFT CLPTTREVYE VAEALYPYLR EGTYWVDATS GEPEASRRLA DATA SEQUENCE ERLREKGVTY LDAPVSGGTS GAEAGTLTVM LGGPEEAVER VRPFLAYAKK DATA SEQUENCE VVHVGPVGAG HAVKAINNAL LAVNLWAAGE GLLALVKQGV SAEKALEVIN DATA SEQUENCE ASSGRSNATE NLIPQRVLTR AFPKTFALGL LVKDLGIAMG VLDGEKAPSP DATA SEQUENCE LLRLAREVYE MAKRELGPDA DHVEALRLLE RWGGVEIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.693 176.600 0.155 0.000 1.382 2 E CA 0.000 56.508 56.400 0.180 0.000 0.976 2 E CB 0.000 29.816 29.700 0.193 0.000 0.812 3 K N 1.645 122.093 120.400 0.079 0.000 2.249 3 K HA 0.449 4.769 4.320 -0.000 0.000 0.280 3 K C -0.391 176.200 176.600 -0.015 0.000 1.033 3 K CA -0.403 55.922 56.287 0.064 0.000 0.946 3 K CB 0.924 33.452 32.500 0.048 0.000 1.005 3 K HN 0.391 nan 8.250 nan 0.000 0.469 4 V N -0.390 119.545 119.914 0.036 0.000 3.074 4 V HA 0.959 5.079 4.120 -0.000 0.000 0.314 4 V C -1.077 175.070 176.094 0.087 0.000 1.117 4 V CA -0.913 61.403 62.300 0.028 0.000 1.014 4 V CB 1.519 33.412 31.823 0.116 0.000 1.057 4 V HN 0.903 nan 8.190 nan 0.000 0.438 5 A N 1.628 124.516 122.820 0.114 0.000 2.515 5 A HA 0.893 5.213 4.320 -0.000 0.000 0.298 5 A C -1.630 176.049 177.584 0.158 0.000 1.059 5 A CA -0.461 51.634 52.037 0.097 0.000 0.698 5 A CB 1.816 20.816 19.000 0.000 0.000 1.289 5 A HN 1.303 nan 8.150 nan 0.000 0.404 6 F N 1.494 121.446 119.950 0.003 0.000 2.518 6 F HA 0.706 5.233 4.527 -0.000 0.000 0.323 6 F C -0.750 175.063 175.800 0.022 0.000 1.129 6 F CA -0.553 57.443 58.000 -0.007 0.000 0.920 6 F CB 1.478 40.395 39.000 -0.139 0.000 1.160 6 F HN 0.454 nan 8.300 nan 0.000 0.440 7 I N 4.791 125.402 120.570 0.068 0.000 2.362 7 I HA 0.581 4.751 4.170 -0.000 0.000 0.289 7 I C -0.002 176.308 176.117 0.323 0.000 0.994 7 I CA -0.663 60.804 61.300 0.277 0.000 1.158 7 I CB 1.636 39.749 38.000 0.188 0.000 1.315 7 I HN 0.822 nan 8.210 nan 0.000 0.451 8 G N 6.457 115.467 108.800 0.350 0.000 2.858 8 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.272 8 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.272 8 G C -0.556 174.505 174.900 0.268 0.000 1.003 8 G CA -0.876 44.390 45.100 0.278 0.000 1.241 8 G HN 0.557 nan 8.290 nan 0.000 0.569 9 L N 2.161 123.449 121.223 0.108 0.000 2.648 9 L HA 0.455 4.795 4.340 -0.000 0.000 0.238 9 L C 1.567 178.509 176.870 0.120 0.000 1.316 9 L CA 0.124 54.996 54.840 0.053 0.000 1.241 9 L CB -0.244 41.824 42.059 0.016 0.000 1.499 9 L HN 0.556 nan 8.230 nan 0.000 0.411 10 G N -0.120 108.746 108.800 0.109 0.000 2.574 10 G HA2 0.385 4.345 3.960 -0.000 0.000 0.248 10 G HA3 0.385 4.345 3.960 -0.000 0.000 0.248 10 G C 1.084 176.035 174.900 0.084 0.000 1.422 10 G CA 0.251 45.405 45.100 0.090 0.000 1.051 10 G HN 0.354 nan 8.290 nan 0.000 0.560 11 A N -1.228 121.633 122.820 0.069 0.000 1.986 11 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 11 A C 2.317 179.933 177.584 0.053 0.000 1.171 11 A CA 2.148 54.221 52.037 0.060 0.000 0.640 11 A CB -0.318 18.727 19.000 0.075 0.000 0.811 11 A HN 0.398 nan 8.150 nan 0.000 0.451 12 M N -1.674 117.952 119.600 0.043 0.000 2.557 12 M HA 0.088 4.568 4.480 -0.000 0.000 0.262 12 M C 2.408 178.669 176.300 -0.065 0.000 1.168 12 M CA 1.248 56.545 55.300 -0.006 0.000 1.194 12 M CB -1.799 30.796 32.600 -0.009 0.000 1.311 12 M HN 0.413 nan 8.290 nan 0.000 0.489 13 G N -0.579 108.207 108.800 -0.024 0.000 2.446 13 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 13 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 13 G C 1.559 176.173 174.900 -0.476 0.000 1.168 13 G CA 0.866 45.827 45.100 -0.231 0.000 0.771 13 G HN 0.373 nan 8.290 nan 0.000 0.551 14 Y N 2.674 122.820 120.300 -0.256 0.000 2.053 14 Y HA -0.162 4.388 4.550 -0.000 0.000 0.277 14 Y C 0.595 176.379 175.900 -0.193 0.000 1.159 14 Y CA 2.709 60.721 58.100 -0.146 0.000 1.125 14 Y CB -0.643 37.821 38.460 0.007 0.000 0.969 14 Y HN 0.248 nan 8.280 nan 0.000 0.492 15 P HA -0.180 nan 4.420 nan 0.000 0.217 15 P C 1.598 178.726 177.300 -0.286 0.000 1.151 15 P CA 2.031 65.049 63.100 -0.137 0.000 0.828 15 P CB -0.215 31.507 31.700 0.035 0.000 0.788 16 M N -0.066 119.353 119.600 -0.301 0.000 2.108 16 M HA -0.123 4.356 4.480 -0.000 0.000 0.261 16 M C 2.384 178.439 176.300 -0.408 0.000 1.066 16 M CA 2.240 57.354 55.300 -0.310 0.000 1.107 16 M CB -0.928 31.312 32.600 -0.600 0.000 1.356 16 M HN -0.083 nan 8.290 nan 0.000 0.406 17 A N 0.262 122.569 122.820 -0.855 0.000 2.015 17 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 17 A C 2.307 179.594 177.584 -0.496 0.000 1.163 17 A CA 1.666 53.250 52.037 -0.754 0.000 0.646 17 A CB -1.373 16.966 19.000 -1.102 0.000 0.806 17 A HN 0.566 nan 8.150 nan 0.000 0.448 18 G N -1.256 107.056 108.800 -0.814 0.000 2.422 18 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 18 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 18 G C 1.498 175.964 174.900 -0.723 0.000 1.146 18 G CA 1.055 45.226 45.100 -1.548 0.000 0.769 18 G HN 0.667 nan 8.290 nan 0.000 0.547 19 H N 0.288 119.159 119.070 -0.331 0.000 2.389 19 H HA 0.078 4.633 4.556 -0.000 0.000 0.299 19 H C 2.739 178.005 175.328 -0.103 0.000 1.081 19 H CA 0.918 56.883 56.048 -0.139 0.000 1.345 19 H CB -0.170 29.572 29.762 -0.033 0.000 1.393 19 H HN 0.271 nan 8.280 nan 0.000 0.520 20 L N 0.185 121.428 121.223 0.033 0.000 2.046 20 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 20 L C 2.874 179.790 176.870 0.077 0.000 1.077 20 L CA 0.919 55.824 54.840 0.108 0.000 0.747 20 L CB -0.526 41.566 42.059 0.056 0.000 0.896 20 L HN 0.185 nan 8.230 nan 0.000 0.432 21 A N 0.993 123.805 122.820 -0.013 0.000 2.024 21 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 21 A C 2.288 179.874 177.584 0.003 0.000 1.164 21 A CA 1.764 53.813 52.037 0.019 0.000 0.643 21 A CB -0.589 18.419 19.000 0.014 0.000 0.806 21 A HN 0.589 nan 8.150 nan 0.000 0.451 22 R N -2.264 118.211 120.500 -0.042 0.000 2.276 22 R HA 0.155 4.494 4.340 -0.000 0.000 0.196 22 R C 1.369 177.584 176.300 -0.141 0.000 0.961 22 R CA 0.445 56.513 56.100 -0.053 0.000 1.024 22 R CB 0.050 30.331 30.300 -0.032 0.000 0.940 22 R HN 0.247 nan 8.270 nan 0.000 0.480 23 R N -0.295 120.049 120.500 -0.260 0.000 2.342 23 R HA 0.289 4.629 4.340 -0.000 0.000 0.204 23 R C -0.454 175.380 176.300 -0.776 0.000 0.882 23 R CA 0.431 56.160 56.100 -0.619 0.000 1.041 23 R CB 0.548 30.260 30.300 -0.980 0.000 1.188 23 R HN 0.076 nan 8.270 nan 0.000 0.598 24 F N 1.370 121.353 119.950 0.056 0.000 2.613 24 F HA 0.444 4.971 4.527 -0.000 0.000 0.314 24 F C -2.229 173.616 175.800 0.076 0.000 1.075 24 F CA -3.046 55.007 58.000 0.088 0.000 0.945 24 F CB 1.270 40.369 39.000 0.165 0.000 1.310 24 F HN -0.231 nan 8.300 nan 0.000 0.467 25 P HA 0.107 nan 4.420 nan 0.000 0.265 25 P C -0.731 176.676 177.300 0.179 0.000 1.222 25 P CA 0.112 63.316 63.100 0.173 0.000 0.767 25 P CB 0.609 32.393 31.700 0.140 0.000 0.801 26 T N 4.874 119.515 114.554 0.145 0.000 2.792 26 T HA 0.467 4.817 4.350 -0.000 0.000 0.280 26 T C 0.165 174.923 174.700 0.098 0.000 0.990 26 T CA -0.493 61.684 62.100 0.128 0.000 0.960 26 T CB 0.735 69.673 68.868 0.115 0.000 0.939 26 T HN 0.185 nan 8.240 nan 0.000 0.439 27 L N 3.810 125.088 121.223 0.091 0.000 2.295 27 L HA 0.820 5.160 4.340 -0.000 0.000 0.285 27 L C 0.007 176.932 176.870 0.092 0.000 1.035 27 L CA -1.169 53.724 54.840 0.089 0.000 0.806 27 L CB 1.363 43.469 42.059 0.078 0.000 1.214 27 L HN 0.433 nan 8.230 nan 0.000 0.426 28 V N -0.553 119.414 119.914 0.088 0.000 2.876 28 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 28 V C -1.549 174.663 176.094 0.197 0.000 1.085 28 V CA -0.742 61.601 62.300 0.071 0.000 0.945 28 V CB 2.082 33.805 31.823 -0.166 0.000 1.017 28 V HN 0.879 nan 8.190 nan 0.000 0.428 29 W N 3.345 124.671 121.300 0.042 0.000 3.127 29 W HA 0.806 5.466 4.660 -0.000 0.000 0.330 29 W C -1.383 175.204 176.519 0.113 0.000 1.187 29 W CA -0.365 57.059 57.345 0.132 0.000 1.198 29 W CB 2.018 31.569 29.460 0.151 0.000 1.408 29 W HN 0.937 nan 8.180 nan 0.000 0.529 30 N N 2.897 120.993 118.700 -1.008 0.000 2.324 30 N HA 0.257 4.997 4.740 -0.000 0.000 0.285 30 N C 0.672 175.359 175.510 -1.372 0.000 1.076 30 N CA -0.580 51.889 53.050 -0.968 0.000 0.864 30 N CB 1.857 40.106 38.487 -0.397 0.000 1.632 30 N HN 0.586 nan 8.380 nan 0.000 0.478 31 R N 1.019 120.846 120.500 -1.121 0.000 2.112 31 R HA -0.082 4.258 4.340 -0.000 0.000 0.242 31 R C -0.210 175.949 176.300 -0.235 0.000 1.137 31 R CA 1.748 57.540 56.100 -0.515 0.000 0.944 31 R CB -0.473 29.765 30.300 -0.104 0.000 0.857 31 R HN 0.587 nan 8.270 nan 0.000 0.435 32 T N 1.562 116.010 114.554 -0.177 0.000 3.176 32 T HA 0.076 4.426 4.350 -0.000 0.000 0.301 32 T C 0.274 174.930 174.700 -0.073 0.000 1.115 32 T CA -0.297 61.765 62.100 -0.064 0.000 1.027 32 T CB 0.094 68.936 68.868 -0.044 0.000 1.063 32 T HN 0.219 nan 8.240 nan 0.000 0.669 33 F N 2.172 122.005 119.950 -0.195 0.000 2.225 33 F HA -0.219 4.307 4.527 -0.000 0.000 0.302 33 F C 1.963 177.717 175.800 -0.076 0.000 1.068 33 F CA 1.322 59.219 58.000 -0.172 0.000 1.327 33 F CB 0.165 39.111 39.000 -0.089 0.000 1.043 33 F HN 0.422 nan 8.300 nan 0.000 0.506 34 E N 0.399 120.588 120.200 -0.017 0.000 2.130 34 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 34 E C 1.978 178.515 176.600 -0.105 0.000 0.998 34 E CA 1.419 57.789 56.400 -0.051 0.000 0.806 34 E CB -0.241 29.456 29.700 -0.004 0.000 0.738 34 E HN 0.396 nan 8.360 nan 0.000 0.459 35 K N -0.109 120.230 120.400 -0.101 0.000 2.097 35 K HA -0.021 4.298 4.320 -0.000 0.000 0.205 35 K C 2.117 178.706 176.600 -0.018 0.000 1.050 35 K CA 1.057 57.338 56.287 -0.010 0.000 0.938 35 K CB -0.112 32.394 32.500 0.010 0.000 0.718 35 K HN 0.132 nan 8.250 nan 0.000 0.442 36 A N 1.463 124.107 122.820 -0.293 0.000 1.898 36 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 36 A C 2.118 179.511 177.584 -0.318 0.000 1.181 36 A CA 1.058 52.864 52.037 -0.386 0.000 0.620 36 A CB -0.530 18.013 19.000 -0.761 0.000 0.819 36 A HN 0.128 nan 8.150 nan 0.000 0.442 37 L N -1.114 119.850 121.223 -0.432 0.000 2.046 37 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 37 L C 2.806 179.644 176.870 -0.055 0.000 1.077 37 L CA 1.716 56.427 54.840 -0.214 0.000 0.747 37 L CB -0.466 41.503 42.059 -0.150 0.000 0.896 37 L HN 0.440 nan 8.230 nan 0.000 0.432 38 R N -0.963 119.534 120.500 -0.006 0.000 2.096 38 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 38 R C 2.522 178.909 176.300 0.145 0.000 1.127 38 R CA 1.376 57.520 56.100 0.074 0.000 0.968 38 R CB -0.315 30.050 30.300 0.108 0.000 0.861 38 R HN 0.418 nan 8.270 nan 0.000 0.440 39 H N 0.411 119.534 119.070 0.089 0.000 2.389 39 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 39 H C 1.917 177.258 175.328 0.021 0.000 1.081 39 H CA 2.018 58.067 56.048 0.001 0.000 1.345 39 H CB 0.163 29.793 29.762 -0.221 0.000 1.393 39 H HN 0.394 nan 8.280 nan 0.000 0.520 40 Q N 0.269 120.135 119.800 0.109 0.000 2.050 40 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 40 Q C 2.029 178.031 176.000 0.003 0.000 0.980 40 Q CA 1.558 57.401 55.803 0.067 0.000 0.840 40 Q CB 0.189 28.948 28.738 0.035 0.000 0.898 40 Q HN 0.365 nan 8.270 nan 0.000 0.424 41 E N 0.532 120.718 120.200 -0.023 0.000 2.110 41 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 41 E C 1.698 178.218 176.600 -0.134 0.000 0.988 41 E CA 1.435 57.800 56.400 -0.058 0.000 0.804 41 E CB -0.107 29.566 29.700 -0.046 0.000 0.745 41 E HN 0.592 nan 8.360 nan 0.000 0.458 42 E N -0.858 119.211 120.200 -0.218 0.000 2.122 42 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 42 E C 1.218 177.399 176.600 -0.699 0.000 0.977 42 E CA 0.541 56.651 56.400 -0.484 0.000 0.820 42 E CB 0.078 29.405 29.700 -0.622 0.000 0.770 42 E HN 0.186 nan 8.360 nan 0.000 0.462 43 F N -1.240 118.537 119.950 -0.288 0.000 2.724 43 F HA 0.376 4.903 4.527 -0.000 0.000 0.306 43 F C 1.358 177.074 175.800 -0.141 0.000 1.100 43 F CA 0.294 58.133 58.000 -0.268 0.000 1.255 43 F CB 1.636 40.365 39.000 -0.451 0.000 1.072 43 F HN 0.181 nan 8.300 nan 0.000 0.589 44 G N 1.000 109.831 108.800 0.051 0.000 2.131 44 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.223 44 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.223 44 G C 0.300 175.250 174.900 0.082 0.000 0.990 44 G CA 0.202 45.332 45.100 0.049 0.000 0.671 44 G HN 0.457 nan 8.290 nan 0.000 0.521 45 S N -0.984 114.792 115.700 0.127 0.000 2.661 45 S HA 0.667 5.136 4.470 -0.000 0.000 0.265 45 S C 0.018 174.681 174.600 0.106 0.000 1.225 45 S CA -0.135 58.147 58.200 0.136 0.000 0.986 45 S CB 2.222 65.555 63.200 0.221 0.000 1.008 45 S HN 0.482 nan 8.310 nan 0.000 0.565 46 E N 0.011 120.268 120.200 0.095 0.000 2.155 46 E HA 0.510 4.860 4.350 -0.000 0.000 0.264 46 E C -0.911 175.749 176.600 0.100 0.000 0.886 46 E CA -0.868 55.586 56.400 0.090 0.000 0.752 46 E CB 1.348 31.101 29.700 0.088 0.000 1.133 46 E HN 0.832 nan 8.360 nan 0.000 0.414 47 A N 3.902 126.775 122.820 0.089 0.000 2.451 47 A HA 0.413 4.733 4.320 -0.000 0.000 0.266 47 A C -0.005 177.778 177.584 0.330 0.000 1.119 47 A CA -0.291 51.803 52.037 0.096 0.000 0.786 47 A CB 0.016 18.930 19.000 -0.143 0.000 1.061 47 A HN 0.444 nan 8.150 nan 0.000 0.503 48 V N 0.371 120.536 119.914 0.419 0.000 3.102 48 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 48 V C -3.085 173.259 176.094 0.417 0.000 1.135 48 V CA -2.774 59.741 62.300 0.358 0.000 1.022 48 V CB 1.610 33.544 31.823 0.185 0.000 1.056 48 V HN 0.594 nan 8.190 nan 0.000 0.436 49 P HA 0.196 nan 4.420 nan 0.000 0.269 49 P C 0.693 177.964 177.300 -0.049 0.000 1.215 49 P CA -0.225 62.905 63.100 0.049 0.000 0.780 49 P CB 0.645 32.304 31.700 -0.068 0.000 0.898 50 L N 3.436 124.459 121.223 -0.333 0.000 2.013 50 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 50 L C 2.059 178.659 176.870 -0.449 0.000 1.073 50 L CA 1.949 56.366 54.840 -0.705 0.000 0.753 50 L CB -1.256 40.123 42.059 -1.132 0.000 0.890 50 L HN 0.484 nan 8.230 nan 0.000 0.432 51 E N -0.425 119.485 120.200 -0.483 0.000 2.209 51 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 51 E C 2.028 178.367 176.600 -0.436 0.000 0.993 51 E CA 1.349 57.317 56.400 -0.719 0.000 0.819 51 E CB -0.612 28.382 29.700 -1.177 0.000 0.745 51 E HN 0.593 nan 8.360 nan 0.000 0.477 52 R N 0.655 121.004 120.500 -0.251 0.000 2.235 52 R HA 0.031 4.370 4.340 -0.000 0.000 0.213 52 R C 2.382 178.629 176.300 -0.088 0.000 1.059 52 R CA 0.722 56.746 56.100 -0.127 0.000 0.997 52 R CB -0.175 30.096 30.300 -0.049 0.000 0.884 52 R HN 0.062 nan 8.270 nan 0.000 0.462 53 V N 1.138 120.984 119.914 -0.113 0.000 2.568 53 V HA -0.247 3.873 4.120 -0.000 0.000 0.253 53 V C 2.357 178.394 176.094 -0.095 0.000 1.072 53 V CA 1.862 64.106 62.300 -0.093 0.000 1.084 53 V CB -0.595 31.146 31.823 -0.137 0.000 0.676 53 V HN 0.362 nan 8.190 nan 0.000 0.469 54 A N -0.504 122.266 122.820 -0.083 0.000 2.125 54 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 54 A C 2.105 179.669 177.584 -0.034 0.000 1.156 54 A CA 1.492 53.508 52.037 -0.035 0.000 0.671 54 A CB -0.425 18.593 19.000 0.031 0.000 0.794 54 A HN 0.651 nan 8.150 nan 0.000 0.459 55 E N 0.050 120.228 120.200 -0.037 0.000 2.268 55 E HA 0.085 4.435 4.350 -0.000 0.000 0.195 55 E C 1.050 177.634 176.600 -0.027 0.000 0.995 55 E CA 0.254 56.641 56.400 -0.021 0.000 0.836 55 E CB -0.175 29.519 29.700 -0.010 0.000 0.763 55 E HN 0.662 nan 8.360 nan 0.000 0.491 56 A N 1.008 123.800 122.820 -0.047 0.000 2.332 56 A HA 0.201 4.521 4.320 -0.000 0.000 0.258 56 A C 1.070 178.597 177.584 -0.095 0.000 1.087 56 A CA -0.212 51.786 52.037 -0.066 0.000 0.802 56 A CB 0.756 19.708 19.000 -0.080 0.000 1.042 56 A HN 0.043 nan 8.150 nan 0.000 0.489 57 R N 0.172 120.599 120.500 -0.123 0.000 2.127 57 R HA 0.123 4.463 4.340 -0.000 0.000 0.217 57 R C -0.399 175.779 176.300 -0.203 0.000 1.074 57 R CA 1.416 57.438 56.100 -0.130 0.000 0.991 57 R CB -0.108 30.118 30.300 -0.123 0.000 0.895 57 R HN 0.447 nan 8.270 nan 0.000 0.450 58 V N 1.953 121.661 119.914 -0.342 0.000 2.525 58 V HA 0.396 4.515 4.120 -0.000 0.000 0.299 58 V C -0.499 175.355 176.094 -0.400 0.000 1.034 58 V CA -0.842 61.181 62.300 -0.462 0.000 0.863 58 V CB 1.853 33.172 31.823 -0.840 0.000 0.999 58 V HN 0.061 nan 8.190 nan 0.000 0.423 59 I N 4.977 125.248 120.570 -0.498 0.000 2.359 59 I HA 0.512 4.682 4.170 -0.000 0.000 0.294 59 I C -0.872 174.758 176.117 -0.812 0.000 0.987 59 I CA -0.195 60.752 61.300 -0.589 0.000 1.225 59 I CB 1.338 38.831 38.000 -0.845 0.000 1.366 59 I HN 0.402 nan 8.210 nan 0.000 0.466 60 F N 3.177 122.740 119.950 -0.645 0.000 2.480 60 F HA 0.571 5.098 4.527 -0.000 0.000 0.329 60 F C 0.412 175.644 175.800 -0.946 0.000 1.091 60 F CA -0.568 56.991 58.000 -0.734 0.000 0.972 60 F CB 2.240 40.782 39.000 -0.763 0.000 1.150 60 F HN 0.341 nan 8.300 nan 0.000 0.467 61 T N -1.220 113.045 114.554 -0.483 0.000 2.893 61 T HA 0.524 4.874 4.350 -0.000 0.000 0.293 61 T C -1.295 173.338 174.700 -0.111 0.000 1.027 61 T CA -0.845 61.097 62.100 -0.263 0.000 0.988 61 T CB 1.394 70.353 68.868 0.152 0.000 1.043 61 T HN 0.778 nan 8.240 nan 0.000 0.461 62 C N 4.363 123.689 119.300 0.042 0.000 3.362 62 C HA 0.622 5.082 4.460 -0.000 0.000 0.276 62 C C -0.683 174.429 174.990 0.203 0.000 1.102 62 C CA -0.526 58.600 59.018 0.179 0.000 1.361 62 C CB -1.865 26.061 27.740 0.310 0.000 1.822 62 C HN 0.931 nan 8.230 nan 0.000 0.538 63 L N 4.141 125.475 121.223 0.186 0.000 2.298 63 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 63 L C -1.384 175.578 176.870 0.153 0.000 1.010 63 L CA -1.960 52.988 54.840 0.180 0.000 0.812 63 L CB 1.080 43.259 42.059 0.200 0.000 1.331 63 L HN 0.151 nan 8.230 nan 0.000 0.450 64 P HA -0.099 nan 4.420 nan 0.000 0.213 64 P C 0.032 177.395 177.300 0.106 0.000 1.170 64 P CA 1.277 64.449 63.100 0.119 0.000 0.902 64 P CB 0.109 31.869 31.700 0.101 0.000 0.789 65 T N -7.528 107.084 114.554 0.096 0.000 2.812 65 T HA 0.302 4.651 4.350 -0.000 0.000 0.294 65 T C 0.936 175.682 174.700 0.076 0.000 1.159 65 T CA -0.483 61.658 62.100 0.068 0.000 1.008 65 T CB 0.690 69.588 68.868 0.049 0.000 1.289 65 T HN -0.268 nan 8.240 nan 0.000 0.514 66 T N 0.343 114.920 114.554 0.039 0.000 2.849 66 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 66 T C 1.916 176.693 174.700 0.128 0.000 1.066 66 T CA 1.622 63.758 62.100 0.061 0.000 1.130 66 T CB -0.378 68.500 68.868 0.017 0.000 0.864 66 T HN 0.653 nan 8.240 nan 0.000 0.481 67 R N 1.096 121.651 120.500 0.092 0.000 2.083 67 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 67 R C 2.113 178.491 176.300 0.131 0.000 1.137 67 R CA 1.779 57.931 56.100 0.088 0.000 0.951 67 R CB -0.094 30.230 30.300 0.041 0.000 0.851 67 R HN 0.284 nan 8.270 nan 0.000 0.434 68 E N -0.230 120.048 120.200 0.131 0.000 2.150 68 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 68 E C 1.897 178.613 176.600 0.193 0.000 0.985 68 E CA 1.112 57.608 56.400 0.160 0.000 0.814 68 E CB 0.040 29.838 29.700 0.162 0.000 0.752 68 E HN 0.155 nan 8.360 nan 0.000 0.466 69 V N 0.067 120.094 119.914 0.187 0.000 2.358 69 V HA -0.261 3.858 4.120 -0.000 0.000 0.246 69 V C 1.769 177.914 176.094 0.086 0.000 1.047 69 V CA 1.621 64.039 62.300 0.196 0.000 1.035 69 V CB -0.577 31.348 31.823 0.171 0.000 0.658 69 V HN 0.308 nan 8.190 nan 0.000 0.452 70 Y N 0.630 120.916 120.300 -0.025 0.000 2.181 70 Y HA -0.257 4.292 4.550 -0.000 0.000 0.288 70 Y C 2.754 178.633 175.900 -0.035 0.000 1.146 70 Y CA 2.204 60.251 58.100 -0.088 0.000 1.164 70 Y CB 0.043 38.448 38.460 -0.092 0.000 0.982 70 Y HN 0.298 nan 8.280 nan 0.000 0.515 71 E N -0.213 120.107 120.200 0.200 0.000 2.038 71 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 71 E C 2.173 178.852 176.600 0.132 0.000 1.000 71 E CA 2.159 58.647 56.400 0.146 0.000 0.803 71 E CB -0.183 29.600 29.700 0.138 0.000 0.750 71 E HN 0.392 nan 8.360 nan 0.000 0.448 72 V N -1.232 118.781 119.914 0.166 0.000 2.515 72 V HA -0.063 4.057 4.120 -0.000 0.000 0.250 72 V C 2.282 178.510 176.094 0.223 0.000 1.058 72 V CA 1.550 63.950 62.300 0.166 0.000 1.064 72 V CB -0.855 31.104 31.823 0.226 0.000 0.675 72 V HN 0.322 nan 8.190 nan 0.000 0.461 73 A N 0.056 122.975 122.820 0.164 0.000 1.898 73 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 73 A C 2.208 179.841 177.584 0.082 0.000 1.181 73 A CA 1.597 53.644 52.037 0.017 0.000 0.620 73 A CB -0.534 18.155 19.000 -0.520 0.000 0.819 73 A HN 0.527 nan 8.150 nan 0.000 0.442 74 E N 0.024 120.261 120.200 0.061 0.000 2.110 74 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 74 E C 2.303 178.974 176.600 0.118 0.000 0.988 74 E CA 1.202 57.639 56.400 0.062 0.000 0.804 74 E CB -0.530 29.194 29.700 0.040 0.000 0.745 74 E HN 0.568 nan 8.360 nan 0.000 0.458 75 A N 0.745 123.636 122.820 0.118 0.000 1.930 75 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 75 A C 2.280 179.998 177.584 0.223 0.000 1.175 75 A CA 0.898 53.010 52.037 0.125 0.000 0.627 75 A CB -0.470 18.556 19.000 0.044 0.000 0.815 75 A HN 0.186 nan 8.150 nan 0.000 0.443 76 L N -2.394 118.968 121.223 0.232 0.000 2.418 76 L HA -0.039 4.301 4.340 -0.000 0.000 0.218 76 L C 2.273 179.328 176.870 0.309 0.000 1.125 76 L CA 0.450 55.482 54.840 0.320 0.000 0.835 76 L CB -0.474 41.739 42.059 0.257 0.000 0.953 76 L HN 0.516 nan 8.230 nan 0.000 0.454 77 Y N 2.336 122.689 120.300 0.088 0.000 2.062 77 Y HA -0.282 4.268 4.550 -0.000 0.000 0.273 77 Y C -0.524 175.329 175.900 -0.079 0.000 1.206 77 Y CA 2.409 60.508 58.100 -0.001 0.000 1.125 77 Y CB -1.457 36.982 38.460 -0.035 0.000 0.951 77 Y HN 0.163 nan 8.280 nan 0.000 0.501 78 P HA -0.119 nan 4.420 nan 0.000 0.228 78 P C 0.182 177.122 177.300 -0.600 0.000 1.151 78 P CA 1.780 64.609 63.100 -0.450 0.000 0.770 78 P CB -0.203 31.121 31.700 -0.627 0.000 0.786 79 Y N -2.366 117.898 120.300 -0.060 0.000 2.444 79 Y HA 0.234 4.784 4.550 -0.000 0.000 0.252 79 Y C 1.165 177.019 175.900 -0.077 0.000 1.091 79 Y CA -0.601 57.463 58.100 -0.060 0.000 1.276 79 Y CB -0.569 37.866 38.460 -0.042 0.000 1.170 79 Y HN -0.251 nan 8.280 nan 0.000 0.517 80 L N 2.629 123.876 121.223 0.040 0.000 2.559 80 L HA 0.014 4.354 4.340 -0.000 0.000 0.282 80 L C 0.200 177.033 176.870 -0.061 0.000 1.232 80 L CA 0.707 55.543 54.840 -0.006 0.000 0.885 80 L CB 0.255 42.297 42.059 -0.028 0.000 1.131 80 L HN 0.169 nan 8.230 nan 0.000 0.498 81 R N 2.246 122.717 120.500 -0.048 0.000 2.664 81 R HA 0.355 4.695 4.340 -0.000 0.000 0.286 81 R C -0.616 175.634 176.300 -0.084 0.000 0.967 81 R CA -0.933 55.129 56.100 -0.063 0.000 0.933 81 R CB 1.440 31.714 30.300 -0.042 0.000 1.146 81 R HN 0.537 nan 8.270 nan 0.000 0.468 82 E N 0.328 120.476 120.200 -0.088 0.000 2.442 82 E HA 0.067 4.417 4.350 -0.000 0.000 0.262 82 E C 0.733 177.264 176.600 -0.115 0.000 1.004 82 E CA 0.958 57.297 56.400 -0.101 0.000 0.928 82 E CB 0.436 30.087 29.700 -0.082 0.000 0.937 82 E HN 0.887 nan 8.360 nan 0.000 0.446 83 G N 2.644 111.342 108.800 -0.169 0.000 2.175 83 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 83 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 83 G C 0.449 175.153 174.900 -0.327 0.000 0.982 83 G CA 0.250 45.221 45.100 -0.215 0.000 0.641 83 G HN 0.517 nan 8.290 nan 0.000 0.527 84 T N 0.494 114.879 114.554 -0.282 0.000 2.904 84 T HA 0.562 4.912 4.350 -0.000 0.000 0.290 84 T C -0.398 174.051 174.700 -0.418 0.000 1.018 84 T CA 0.303 62.254 62.100 -0.248 0.000 1.075 84 T CB 0.936 69.733 68.868 -0.119 0.000 0.986 84 T HN 0.210 nan 8.240 nan 0.000 0.523 85 Y N 0.561 120.775 120.300 -0.145 0.000 2.409 85 Y HA 0.442 4.992 4.550 -0.000 0.000 0.339 85 Y C -0.395 175.407 175.900 -0.163 0.000 1.033 85 Y CA -0.962 57.046 58.100 -0.154 0.000 1.094 85 Y CB 1.423 39.728 38.460 -0.259 0.000 1.210 85 Y HN 0.583 nan 8.280 nan 0.000 0.456 86 W N 5.205 126.422 121.300 -0.137 0.000 2.393 86 W HA 0.591 5.251 4.660 -0.000 0.000 0.315 86 W C -1.892 174.409 176.519 -0.364 0.000 1.009 86 W CA -1.129 56.093 57.345 -0.206 0.000 1.313 86 W CB 1.327 30.763 29.460 -0.040 0.000 1.269 86 W HN 0.229 nan 8.180 nan 0.000 0.420 87 V N 6.142 125.844 119.914 -0.354 0.000 2.348 87 V HA 0.027 4.147 4.120 -0.000 0.000 0.270 87 V C -0.162 175.827 176.094 -0.175 0.000 1.037 87 V CA -0.160 61.918 62.300 -0.370 0.000 0.872 87 V CB 1.184 32.613 31.823 -0.657 0.000 1.002 87 V HN 0.345 nan 8.190 nan 0.000 0.464 88 D N 4.453 124.800 120.400 -0.090 0.000 2.428 88 D HA 0.467 5.107 4.640 -0.000 0.000 0.221 88 D C 0.778 177.153 176.300 0.126 0.000 1.123 88 D CA -0.218 53.854 54.000 0.121 0.000 0.869 88 D CB 1.732 42.694 40.800 0.269 0.000 1.032 88 D HN 0.560 nan 8.370 nan 0.000 0.506 89 A N 3.199 126.099 122.820 0.133 0.000 2.238 89 A HA 0.102 4.422 4.320 -0.000 0.000 0.208 89 A C 1.068 178.751 177.584 0.164 0.000 1.177 89 A CA 0.041 52.162 52.037 0.140 0.000 0.804 89 A CB -0.259 18.812 19.000 0.117 0.000 0.823 89 A HN 0.481 nan 8.150 nan 0.000 0.482 90 T N 1.247 115.932 114.554 0.218 0.000 2.930 90 T HA 0.191 4.541 4.350 -0.000 0.000 0.306 90 T C 0.487 175.329 174.700 0.237 0.000 1.045 90 T CA 0.262 62.486 62.100 0.206 0.000 1.134 90 T CB 0.808 69.799 68.868 0.204 0.000 0.961 90 T HN 0.187 nan 8.240 nan 0.000 0.545 91 S N 2.573 118.367 115.700 0.156 0.000 2.701 91 S HA 0.410 4.880 4.470 -0.000 0.000 0.317 91 S C 0.884 175.497 174.600 0.020 0.000 1.149 91 S CA -0.845 57.446 58.200 0.152 0.000 1.052 91 S CB -0.019 63.251 63.200 0.116 0.000 1.257 91 S HN 0.845 nan 8.310 nan 0.000 0.532 92 G N 1.852 110.491 108.800 -0.269 0.000 2.642 92 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 92 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 92 G C -0.843 173.769 174.900 -0.481 0.000 1.345 92 G CA -0.862 43.889 45.100 -0.582 0.000 1.043 92 G HN 0.565 nan 8.290 nan 0.000 0.528 93 E N 0.508 120.526 120.200 -0.303 0.000 2.197 93 E HA 0.178 4.528 4.350 -0.000 0.000 0.281 93 E C -1.807 174.771 176.600 -0.037 0.000 0.995 93 E CA -1.560 54.776 56.400 -0.107 0.000 0.808 93 E CB 2.362 32.033 29.700 -0.049 0.000 1.093 93 E HN 0.085 nan 8.360 nan 0.000 0.394 94 P HA -0.249 nan 4.420 nan 0.000 0.213 94 P C 1.277 178.630 177.300 0.088 0.000 1.170 94 P CA 1.235 64.417 63.100 0.136 0.000 0.902 94 P CB 0.333 32.099 31.700 0.110 0.000 0.789 95 E N -0.311 119.917 120.200 0.046 0.000 2.031 95 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 95 E C 2.007 178.619 176.600 0.019 0.000 0.994 95 E CA 1.790 58.206 56.400 0.027 0.000 0.800 95 E CB -1.284 28.424 29.700 0.013 0.000 0.752 95 E HN 0.041 nan 8.360 nan 0.000 0.447 96 A N -0.167 122.664 122.820 0.017 0.000 1.940 96 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 96 A C 2.443 180.053 177.584 0.044 0.000 1.176 96 A CA 2.040 54.105 52.037 0.047 0.000 0.631 96 A CB -0.754 18.269 19.000 0.038 0.000 0.814 96 A HN 0.288 nan 8.150 nan 0.000 0.446 97 S N -0.817 114.874 115.700 -0.015 0.000 2.402 97 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 97 S C 2.042 176.515 174.600 -0.212 0.000 1.021 97 S CA 1.103 59.224 58.200 -0.132 0.000 0.974 97 S CB -0.259 63.037 63.200 0.159 0.000 0.800 97 S HN 0.599 nan 8.310 nan 0.000 0.484 98 R N 0.857 121.326 120.500 -0.052 0.000 2.092 98 R HA 0.082 4.422 4.340 -0.000 0.000 0.231 98 R C 2.497 178.744 176.300 -0.087 0.000 1.119 98 R CA 0.894 56.967 56.100 -0.045 0.000 0.970 98 R CB -0.149 30.157 30.300 0.009 0.000 0.864 98 R HN 0.323 nan 8.270 nan 0.000 0.440 99 R N 0.304 120.772 120.500 -0.052 0.000 2.092 99 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 99 R C 2.245 178.490 176.300 -0.092 0.000 1.119 99 R CA 0.834 56.926 56.100 -0.014 0.000 0.970 99 R CB -0.357 29.987 30.300 0.073 0.000 0.864 99 R HN 0.109 nan 8.270 nan 0.000 0.440 100 L N 0.921 121.972 121.223 -0.286 0.000 2.056 100 L HA -0.052 4.287 4.340 -0.000 0.000 0.207 100 L C 2.249 178.750 176.870 -0.615 0.000 1.078 100 L CA 1.817 56.214 54.840 -0.738 0.000 0.749 100 L CB -0.632 40.750 42.059 -1.129 0.000 0.901 100 L HN 0.092 nan 8.230 nan 0.000 0.433 101 A N -0.857 121.632 122.820 -0.552 0.000 1.940 101 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 101 A C 2.336 179.821 177.584 -0.165 0.000 1.176 101 A CA 1.925 53.775 52.037 -0.313 0.000 0.631 101 A CB -0.712 18.214 19.000 -0.124 0.000 0.814 101 A HN 0.631 nan 8.150 nan 0.000 0.446 102 E N -0.738 119.380 120.200 -0.137 0.000 2.047 102 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 102 E C 2.270 178.829 176.600 -0.067 0.000 0.987 102 E CA 1.249 57.604 56.400 -0.074 0.000 0.799 102 E CB -0.071 29.600 29.700 -0.049 0.000 0.752 102 E HN 0.445 nan 8.360 nan 0.000 0.449 103 R N 0.738 121.177 120.500 -0.101 0.000 2.081 103 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 103 R C 2.206 178.501 176.300 -0.009 0.000 1.131 103 R CA 1.382 57.444 56.100 -0.062 0.000 0.960 103 R CB -0.622 29.603 30.300 -0.124 0.000 0.856 103 R HN 0.250 nan 8.270 nan 0.000 0.436 104 L N -0.103 121.050 121.223 -0.116 0.000 2.201 104 L HA -0.008 4.331 4.340 -0.000 0.000 0.212 104 L C 2.484 179.326 176.870 -0.047 0.000 1.105 104 L CA 1.046 55.835 54.840 -0.084 0.000 0.775 104 L CB -0.321 41.633 42.059 -0.175 0.000 0.913 104 L HN 0.183 nan 8.230 nan 0.000 0.440 105 R N 0.156 120.629 120.500 -0.046 0.000 2.193 105 R HA -0.155 4.185 4.340 -0.000 0.000 0.229 105 R C 1.884 178.166 176.300 -0.030 0.000 1.110 105 R CA 0.881 56.958 56.100 -0.039 0.000 0.988 105 R CB -0.118 30.164 30.300 -0.031 0.000 0.871 105 R HN 0.477 nan 8.270 nan 0.000 0.458 106 E N 0.141 120.342 120.200 0.002 0.000 2.265 106 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 106 E C 1.110 177.675 176.600 -0.058 0.000 0.996 106 E CA 0.810 57.221 56.400 0.018 0.000 0.832 106 E CB 0.259 30.041 29.700 0.137 0.000 0.756 106 E HN 0.023 nan 8.360 nan 0.000 0.491 107 K N -0.648 119.686 120.400 -0.109 0.000 2.399 107 K HA 0.131 4.451 4.320 -0.000 0.000 0.204 107 K C 0.661 177.185 176.600 -0.128 0.000 1.023 107 K CA 0.488 56.664 56.287 -0.186 0.000 1.127 107 K CB 1.226 33.553 32.500 -0.290 0.000 0.856 107 K HN 0.211 nan 8.250 nan 0.000 0.514 108 G N 1.366 110.107 108.800 -0.098 0.000 2.160 108 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.251 108 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.251 108 G C 0.054 174.875 174.900 -0.133 0.000 1.008 108 G CA 0.296 45.334 45.100 -0.103 0.000 0.724 108 G HN 0.118 nan 8.290 nan 0.000 0.514 109 V N 0.824 120.672 119.914 -0.109 0.000 2.427 109 V HA 0.592 4.711 4.120 -0.000 0.000 0.286 109 V C 0.655 176.694 176.094 -0.091 0.000 1.034 109 V CA -0.085 62.150 62.300 -0.109 0.000 0.893 109 V CB 1.776 33.596 31.823 -0.006 0.000 0.982 109 V HN 0.279 nan 8.190 nan 0.000 0.452 110 T N 5.311 119.766 114.554 -0.166 0.000 2.738 110 T HA 0.351 4.701 4.350 -0.000 0.000 0.298 110 T C -0.619 174.141 174.700 0.099 0.000 0.962 110 T CA -0.011 62.054 62.100 -0.057 0.000 0.972 110 T CB 0.085 68.880 68.868 -0.123 0.000 0.928 110 T HN 0.546 nan 8.240 nan 0.000 0.474 111 Y N 4.259 124.554 120.300 -0.008 0.000 2.299 111 Y HA 0.582 5.132 4.550 -0.000 0.000 0.326 111 Y C -1.164 174.753 175.900 0.027 0.000 1.164 111 Y CA -1.048 57.057 58.100 0.010 0.000 1.234 111 Y CB 0.546 38.931 38.460 -0.125 0.000 1.219 111 Y HN 0.454 nan 8.280 nan 0.000 0.497 112 L N 5.848 126.692 121.223 -0.632 0.000 2.470 112 L HA 0.303 4.643 4.340 -0.000 0.000 0.268 112 L C -1.322 175.114 176.870 -0.722 0.000 0.964 112 L CA -0.925 53.647 54.840 -0.447 0.000 0.839 112 L CB 1.980 43.895 42.059 -0.238 0.000 1.276 112 L HN 0.620 nan 8.230 nan 0.000 0.403 113 D N 2.388 122.523 120.400 -0.442 0.000 2.350 113 D HA 0.470 5.109 4.640 -0.000 0.000 0.249 113 D C 0.110 176.215 176.300 -0.326 0.000 1.119 113 D CA -0.432 53.285 54.000 -0.472 0.000 0.886 113 D CB 1.983 42.245 40.800 -0.897 0.000 1.195 113 D HN 0.581 nan 8.370 nan 0.000 0.437 114 A N 2.588 125.286 122.820 -0.204 0.000 3.234 114 A HA 0.331 4.651 4.320 -0.000 0.000 0.247 114 A C -2.567 175.035 177.584 0.030 0.000 0.938 114 A CA -1.016 50.984 52.037 -0.062 0.000 1.039 114 A CB 0.401 19.398 19.000 -0.005 0.000 1.197 114 A HN 0.391 nan 8.150 nan 0.000 0.498 115 P HA 0.325 nan 4.420 nan 0.000 0.270 115 P C 0.217 177.556 177.300 0.066 0.000 1.223 115 P CA 0.362 63.514 63.100 0.088 0.000 0.785 115 P CB 1.406 33.193 31.700 0.144 0.000 0.923 116 V N -2.161 117.780 119.914 0.046 0.000 3.155 116 V HA 0.883 5.003 4.120 -0.000 0.000 0.313 116 V C -0.537 175.545 176.094 -0.020 0.000 1.162 116 V CA -0.948 61.369 62.300 0.030 0.000 1.048 116 V CB 1.683 33.523 31.823 0.029 0.000 1.092 116 V HN 0.667 nan 8.190 nan 0.000 0.447 117 S N -0.451 115.239 115.700 -0.016 0.000 2.540 117 S HA 0.820 5.290 4.470 -0.000 0.000 0.275 117 S C 0.256 174.839 174.600 -0.028 0.000 1.123 117 S CA 0.546 58.719 58.200 -0.044 0.000 0.907 117 S CB 1.297 64.486 63.200 -0.018 0.000 1.081 117 S HN 2.600 nan 8.310 nan 0.000 0.476 118 G N 1.850 110.623 108.800 -0.046 0.000 2.902 118 G HA2 0.352 4.312 3.960 -0.000 0.000 0.215 118 G HA3 0.352 4.312 3.960 -0.000 0.000 0.215 118 G C 1.138 176.022 174.900 -0.025 0.000 0.976 118 G CA 0.532 45.622 45.100 -0.017 0.000 0.794 118 G HN 2.015 nan 8.290 nan 0.000 0.557 119 G N -0.542 108.210 108.800 -0.079 0.000 2.752 119 G HA2 0.101 4.060 3.960 -0.000 0.000 0.234 119 G HA3 0.101 4.060 3.960 -0.000 0.000 0.234 119 G C 1.243 176.124 174.900 -0.032 0.000 1.367 119 G CA 1.356 46.408 45.100 -0.080 0.000 0.879 119 G HN 1.779 nan 8.290 nan 0.000 0.563 120 T N -2.305 112.251 114.554 0.002 0.000 2.867 120 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 120 T C 2.724 177.450 174.700 0.043 0.000 1.057 120 T CA 2.620 64.737 62.100 0.028 0.000 1.136 120 T CB -0.608 68.290 68.868 0.051 0.000 0.874 120 T HN 1.932 nan 8.240 nan 0.000 0.466 121 S N 1.585 117.312 115.700 0.045 0.000 2.383 121 S HA 0.098 4.568 4.470 -0.000 0.000 0.227 121 S C 2.409 177.039 174.600 0.051 0.000 1.026 121 S CA 0.830 59.060 58.200 0.050 0.000 0.981 121 S CB -1.314 61.914 63.200 0.047 0.000 0.818 121 S HN 0.643 nan 8.310 nan 0.000 0.472 122 G N 1.377 110.198 108.800 0.035 0.000 2.408 122 G HA2 0.158 4.118 3.960 -0.000 0.000 0.217 122 G HA3 0.158 4.118 3.960 -0.000 0.000 0.217 122 G C 1.648 176.574 174.900 0.044 0.000 1.150 122 G CA 0.658 45.777 45.100 0.031 0.000 0.776 122 G HN 0.748 nan 8.290 nan 0.000 0.542 123 A N 1.052 123.897 122.820 0.043 0.000 1.902 123 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 123 A C 2.153 179.848 177.584 0.185 0.000 1.181 123 A CA 1.864 53.938 52.037 0.062 0.000 0.623 123 A CB -0.353 18.651 19.000 0.006 0.000 0.818 123 A HN 0.448 nan 8.150 nan 0.000 0.443 124 E N -0.274 120.018 120.200 0.154 0.000 2.072 124 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 124 E C 2.166 178.940 176.600 0.289 0.000 0.985 124 E CA 0.946 57.460 56.400 0.191 0.000 0.801 124 E CB -0.252 29.516 29.700 0.113 0.000 0.750 124 E HN 0.607 nan 8.360 nan 0.000 0.452 125 A N 0.457 123.385 122.820 0.180 0.000 2.067 125 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 125 A C 1.810 179.420 177.584 0.043 0.000 1.156 125 A CA 0.929 53.042 52.037 0.128 0.000 0.683 125 A CB -0.398 18.639 19.000 0.062 0.000 0.808 125 A HN 0.341 nan 8.150 nan 0.000 0.455 126 G N -0.682 108.072 108.800 -0.076 0.000 2.182 126 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 126 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 126 G C 0.504 175.285 174.900 -0.198 0.000 1.042 126 G CA 1.105 45.898 45.100 -0.511 0.000 0.775 126 G HN 1.420 nan 8.290 nan 0.000 0.501 127 T N -1.639 112.877 114.554 -0.065 0.000 3.266 127 T HA 0.609 4.959 4.350 -0.000 0.000 0.278 127 T C 0.855 175.561 174.700 0.010 0.000 1.010 127 T CA -0.471 61.613 62.100 -0.026 0.000 0.909 127 T CB 0.282 69.144 68.868 -0.010 0.000 1.122 127 T HN 0.444 nan 8.240 nan 0.000 0.536 128 L N 1.926 123.175 121.223 0.043 0.000 2.461 128 L HA 0.284 4.624 4.340 -0.000 0.000 0.272 128 L C 0.579 177.493 176.870 0.074 0.000 1.197 128 L CA -0.125 54.758 54.840 0.071 0.000 0.836 128 L CB 0.349 42.483 42.059 0.126 0.000 1.105 128 L HN 0.190 nan 8.230 nan 0.000 0.477 129 T N 2.499 117.085 114.554 0.054 0.000 2.806 129 T HA 0.429 4.778 4.350 -0.000 0.000 0.290 129 T C -0.152 174.589 174.700 0.068 0.000 0.966 129 T CA -0.397 61.733 62.100 0.049 0.000 1.060 129 T CB 1.350 70.237 68.868 0.031 0.000 0.927 129 T HN 0.232 nan 8.240 nan 0.000 0.485 130 V N 5.550 125.508 119.914 0.072 0.000 2.495 130 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 130 V C 0.106 176.231 176.094 0.053 0.000 1.031 130 V CA -0.967 61.384 62.300 0.084 0.000 0.871 130 V CB 1.602 33.495 31.823 0.116 0.000 0.988 130 V HN 0.894 nan 8.190 nan 0.000 0.432 131 M N 5.347 124.972 119.600 0.042 0.000 2.044 131 M HA 0.628 5.108 4.480 -0.000 0.000 0.333 131 M C -1.412 174.895 176.300 0.011 0.000 1.004 131 M CA -0.302 55.018 55.300 0.032 0.000 0.954 131 M CB 0.972 33.589 32.600 0.029 0.000 1.468 131 M HN 0.345 nan 8.290 nan 0.000 0.414 132 L N 3.187 124.429 121.223 0.031 0.000 2.312 132 L HA 0.813 5.153 4.340 -0.000 0.000 0.281 132 L C 0.550 177.473 176.870 0.090 0.000 1.070 132 L CA -0.392 54.451 54.840 0.004 0.000 0.805 132 L CB 1.517 43.542 42.059 -0.058 0.000 1.174 132 L HN 0.931 nan 8.230 nan 0.000 0.434 133 G N 1.018 109.824 108.800 0.010 0.000 2.609 133 G HA2 0.706 4.666 3.960 -0.000 0.000 0.308 133 G HA3 0.706 4.666 3.960 -0.000 0.000 0.308 133 G C -0.503 174.434 174.900 0.061 0.000 1.369 133 G CA -0.081 45.063 45.100 0.075 0.000 0.958 133 G HN 0.927 nan 8.290 nan 0.000 0.499 134 G N 1.933 110.828 108.800 0.159 0.000 2.359 134 G HA2 0.409 4.369 3.960 -0.000 0.000 0.293 134 G HA3 0.409 4.369 3.960 -0.000 0.000 0.293 134 G C -3.431 171.560 174.900 0.151 0.000 1.300 134 G CA -0.817 44.348 45.100 0.108 0.000 0.888 134 G HN 0.598 nan 8.290 nan 0.000 0.541 135 P HA 0.198 nan 4.420 nan 0.000 0.268 135 P C 0.886 178.215 177.300 0.048 0.000 1.204 135 P CA 0.151 63.307 63.100 0.093 0.000 0.768 135 P CB 0.604 32.347 31.700 0.072 0.000 0.842 136 E N 1.857 122.137 120.200 0.133 0.000 2.204 136 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 136 E C 0.623 177.218 176.600 -0.008 0.000 0.990 136 E CA 1.240 57.691 56.400 0.084 0.000 0.821 136 E CB -0.380 29.433 29.700 0.188 0.000 0.750 136 E HN 0.414 nan 8.360 nan 0.000 0.477 137 E N 1.709 121.921 120.200 0.020 0.000 2.106 137 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 137 E C 2.076 178.672 176.600 -0.008 0.000 0.984 137 E CA 1.370 57.779 56.400 0.015 0.000 0.806 137 E CB -0.299 29.428 29.700 0.045 0.000 0.750 137 E HN 0.430 nan 8.360 nan 0.000 0.458 138 A N 0.757 123.583 122.820 0.009 0.000 1.897 138 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 138 A C 2.466 179.939 177.584 -0.185 0.000 1.181 138 A CA 1.055 53.089 52.037 -0.004 0.000 0.620 138 A CB -0.703 18.382 19.000 0.141 0.000 0.821 138 A HN 0.145 nan 8.150 nan 0.000 0.443 139 V N 0.218 120.009 119.914 -0.204 0.000 2.332 139 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 139 V C 2.543 178.519 176.094 -0.196 0.000 1.055 139 V CA 2.436 64.571 62.300 -0.275 0.000 1.038 139 V CB -0.680 30.845 31.823 -0.497 0.000 0.651 139 V HN 0.791 nan 8.190 nan 0.000 0.450 140 E N -0.005 120.107 120.200 -0.147 0.000 2.110 140 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 140 E C 2.332 178.859 176.600 -0.122 0.000 0.988 140 E CA 1.366 57.703 56.400 -0.104 0.000 0.804 140 E CB -0.022 29.641 29.700 -0.063 0.000 0.745 140 E HN 0.440 nan 8.360 nan 0.000 0.458 141 R N 0.128 120.522 120.500 -0.178 0.000 2.115 141 R HA -0.089 4.251 4.340 -0.000 0.000 0.226 141 R C 2.273 178.460 176.300 -0.188 0.000 1.100 141 R CA 1.435 57.402 56.100 -0.223 0.000 0.980 141 R CB -0.148 29.904 30.300 -0.413 0.000 0.875 141 R HN 0.251 nan 8.270 nan 0.000 0.445 142 V N -2.332 117.435 119.914 -0.245 0.000 2.878 142 V HA 0.090 4.210 4.120 -0.000 0.000 0.250 142 V C 2.005 178.116 176.094 0.029 0.000 1.075 142 V CA 0.784 63.026 62.300 -0.097 0.000 1.096 142 V CB -0.502 31.172 31.823 -0.248 0.000 0.724 142 V HN 0.146 nan 8.190 nan 0.000 0.467 143 R N 1.215 121.680 120.500 -0.058 0.000 2.134 143 R HA -0.163 4.177 4.340 -0.000 0.000 0.248 143 R C 0.222 176.490 176.300 -0.053 0.000 1.143 143 R CA 2.713 58.781 56.100 -0.053 0.000 0.957 143 R CB -2.043 28.214 30.300 -0.070 0.000 0.867 143 R HN 0.479 nan 8.270 nan 0.000 0.441 144 P HA -0.147 nan 4.420 nan 0.000 0.221 144 P C 0.554 177.735 177.300 -0.198 0.000 1.145 144 P CA 1.283 64.255 63.100 -0.214 0.000 0.795 144 P CB -0.003 31.468 31.700 -0.381 0.000 0.775 145 F N -1.600 118.341 119.950 -0.015 0.000 2.743 145 F HA 0.108 4.635 4.527 -0.000 0.000 0.297 145 F C 1.218 177.072 175.800 0.090 0.000 1.131 145 F CA 0.246 58.259 58.000 0.021 0.000 1.426 145 F CB -0.663 38.285 39.000 -0.086 0.000 1.116 145 F HN -0.232 nan 8.300 nan 0.000 0.583 146 L N 0.746 122.014 121.223 0.076 0.000 2.416 146 L HA 0.187 4.526 4.340 -0.000 0.000 0.243 146 L C 1.584 178.227 176.870 -0.378 0.000 1.373 146 L CA -0.337 54.328 54.840 -0.291 0.000 1.227 146 L CB -0.586 41.333 42.059 -0.233 0.000 1.428 146 L HN 0.096 nan 8.230 nan 0.000 0.425 147 A N 0.840 123.508 122.820 -0.254 0.000 2.172 147 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 147 A C 1.628 179.075 177.584 -0.228 0.000 1.154 147 A CA 0.911 52.857 52.037 -0.152 0.000 0.701 147 A CB -0.469 18.529 19.000 -0.004 0.000 0.789 147 A HN 0.764 nan 8.150 nan 0.000 0.465 148 Y N -2.938 117.303 120.300 -0.099 0.000 2.457 148 Y HA 0.710 5.260 4.550 -0.000 0.000 0.263 148 Y C 0.614 176.405 175.900 -0.182 0.000 1.164 148 Y CA -1.071 56.871 58.100 -0.264 0.000 1.274 148 Y CB -0.985 37.428 38.460 -0.079 0.000 1.097 148 Y HN 0.230 nan 8.280 nan 0.000 0.523 149 A N 0.882 123.633 122.820 -0.115 0.000 2.322 149 A HA 0.691 5.011 4.320 -0.000 0.000 0.327 149 A C 0.546 178.099 177.584 -0.052 0.000 1.134 149 A CA -0.550 51.484 52.037 -0.005 0.000 0.831 149 A CB 2.052 21.043 19.000 -0.014 0.000 1.288 149 A HN 0.285 nan 8.150 nan 0.000 0.472 150 K N -0.390 120.000 120.400 -0.016 0.000 2.469 150 K HA 0.228 4.548 4.320 -0.000 0.000 0.228 150 K C 0.097 176.691 176.600 -0.011 0.000 1.266 150 K CA -0.002 56.271 56.287 -0.023 0.000 0.775 150 K CB 0.154 32.644 32.500 -0.016 0.000 1.582 150 K HN 0.413 nan 8.250 nan 0.000 0.415 151 K N 2.042 122.445 120.400 0.005 0.000 2.276 151 K HA 0.242 4.562 4.320 -0.000 0.000 0.285 151 K C -1.535 175.075 176.600 0.018 0.000 1.062 151 K CA -0.231 56.062 56.287 0.010 0.000 0.918 151 K CB 1.378 33.886 32.500 0.014 0.000 1.055 151 K HN 0.038 nan 8.250 nan 0.000 0.477 152 V N 5.499 125.421 119.914 0.013 0.000 2.444 152 V HA 0.457 4.577 4.120 -0.000 0.000 0.294 152 V C -0.918 175.192 176.094 0.027 0.000 1.022 152 V CA -0.960 61.351 62.300 0.019 0.000 0.850 152 V CB 1.752 33.576 31.823 0.001 0.000 0.992 152 V HN 0.521 nan 8.190 nan 0.000 0.426 153 V N 3.727 123.665 119.914 0.041 0.000 2.588 153 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 153 V C -0.258 175.900 176.094 0.106 0.000 1.042 153 V CA -0.706 61.630 62.300 0.060 0.000 0.877 153 V CB 1.780 33.630 31.823 0.044 0.000 0.996 153 V HN 0.943 nan 8.190 nan 0.000 0.425 154 H N 3.746 122.812 119.070 -0.008 0.000 2.782 154 H HA 0.360 4.916 4.556 -0.000 0.000 0.285 154 H C 0.687 176.012 175.328 -0.006 0.000 1.093 154 H CA -0.447 55.595 56.048 -0.011 0.000 1.410 154 H CB 1.743 31.498 29.762 -0.011 0.000 1.439 154 H HN 0.630 nan 8.280 nan 0.000 0.469 155 V N 1.907 121.871 119.914 0.085 0.000 3.660 155 V HA 0.507 4.627 4.120 -0.000 0.000 0.276 155 V C 0.870 176.904 176.094 -0.100 0.000 1.317 155 V CA 0.682 62.965 62.300 -0.028 0.000 1.097 155 V CB 0.065 31.898 31.823 0.016 0.000 0.863 155 V HN 0.914 nan 8.190 nan 0.000 0.438 156 G N 0.410 109.115 108.800 -0.159 0.000 2.350 156 G HA2 0.265 4.224 3.960 -0.000 0.000 0.276 156 G HA3 0.265 4.224 3.960 -0.000 0.000 0.276 156 G C -3.384 171.531 174.900 0.026 0.000 1.313 156 G CA -0.109 44.911 45.100 -0.132 0.000 0.903 156 G HN 0.211 nan 8.290 nan 0.000 0.490 157 P HA 0.434 nan 4.420 nan 0.000 0.279 157 P C 0.419 177.778 177.300 0.099 0.000 1.282 157 P CA -0.254 62.901 63.100 0.092 0.000 0.788 157 P CB 0.645 32.380 31.700 0.058 0.000 1.139 158 V N 0.259 120.238 119.914 0.109 0.000 2.644 158 V HA 0.180 4.300 4.120 -0.000 0.000 0.305 158 V C 1.857 178.029 176.094 0.129 0.000 1.053 158 V CA 2.271 64.654 62.300 0.138 0.000 1.186 158 V CB -0.757 31.168 31.823 0.170 0.000 0.895 158 V HN 1.116 nan 8.190 nan 0.000 0.490 159 G N 3.949 112.840 108.800 0.151 0.000 2.279 159 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.223 159 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.223 159 G C 1.003 175.975 174.900 0.120 0.000 1.015 159 G CA 0.456 45.661 45.100 0.175 0.000 0.621 159 G HN 1.306 nan 8.290 nan 0.000 0.506 160 A N 0.723 123.586 122.820 0.072 0.000 1.930 160 A HA 0.378 4.698 4.320 -0.000 0.000 0.217 160 A C 2.749 180.355 177.584 0.037 0.000 1.175 160 A CA 2.351 54.418 52.037 0.051 0.000 0.627 160 A CB -0.994 18.027 19.000 0.035 0.000 0.815 160 A HN 1.636 nan 8.150 nan 0.000 0.443 161 G N -1.209 107.585 108.800 -0.010 0.000 2.421 161 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 161 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 161 G C 1.494 176.386 174.900 -0.014 0.000 1.171 161 G CA 1.073 46.143 45.100 -0.049 0.000 0.775 161 G HN 0.621 nan 8.290 nan 0.000 0.543 162 H N 0.923 120.040 119.070 0.079 0.000 2.387 162 H HA 0.015 4.571 4.556 -0.000 0.000 0.299 162 H C 2.916 178.280 175.328 0.059 0.000 1.090 162 H CA 1.196 57.289 56.048 0.076 0.000 1.332 162 H CB -0.586 29.231 29.762 0.092 0.000 1.386 162 H HN 0.382 nan 8.280 nan 0.000 0.516 163 A N 0.616 123.539 122.820 0.172 0.000 1.877 163 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 163 A C 2.865 180.497 177.584 0.079 0.000 1.186 163 A CA 1.657 53.758 52.037 0.107 0.000 0.620 163 A CB -0.843 18.206 19.000 0.081 0.000 0.822 163 A HN 0.218 nan 8.150 nan 0.000 0.443 164 V N 0.438 120.393 119.914 0.068 0.000 2.343 164 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 164 V C 2.591 178.718 176.094 0.056 0.000 1.051 164 V CA 2.455 64.786 62.300 0.051 0.000 1.036 164 V CB -0.658 31.188 31.823 0.040 0.000 0.654 164 V HN 0.665 nan 8.190 nan 0.000 0.451 165 K N 1.416 121.858 120.400 0.071 0.000 2.063 165 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 165 K C 2.038 178.679 176.600 0.067 0.000 1.048 165 K CA 2.002 58.331 56.287 0.069 0.000 0.928 165 K CB -0.837 31.722 32.500 0.098 0.000 0.713 165 K HN 0.367 nan 8.250 nan 0.000 0.442 166 A N 0.858 123.727 122.820 0.080 0.000 1.902 166 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 166 A C 2.120 179.732 177.584 0.047 0.000 1.181 166 A CA 1.694 53.770 52.037 0.065 0.000 0.623 166 A CB -0.586 18.454 19.000 0.066 0.000 0.818 166 A HN 0.329 nan 8.150 nan 0.000 0.443 167 I N 0.450 121.047 120.570 0.046 0.000 2.315 167 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 167 I C 2.214 178.353 176.117 0.036 0.000 1.117 167 I CA 1.826 63.148 61.300 0.037 0.000 1.404 167 I CB -1.751 36.270 38.000 0.036 0.000 1.071 167 I HN 0.545 nan 8.210 nan 0.000 0.419 168 N N 1.680 120.403 118.700 0.039 0.000 2.069 168 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 168 N C 1.505 177.038 175.510 0.039 0.000 1.031 168 N CA 1.880 54.952 53.050 0.037 0.000 0.852 168 N CB -0.136 38.370 38.487 0.033 0.000 1.018 168 N HN 0.185 nan 8.380 nan 0.000 0.423 169 N N -0.417 118.306 118.700 0.039 0.000 2.381 169 N HA 0.040 4.780 4.740 -0.000 0.000 0.182 169 N C 1.323 176.845 175.510 0.021 0.000 1.025 169 N CA 0.966 54.043 53.050 0.046 0.000 0.888 169 N CB -0.287 38.239 38.487 0.065 0.000 0.965 169 N HN 0.439 nan 8.380 nan 0.000 0.438 170 A N 0.347 123.175 122.820 0.014 0.000 1.929 170 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 170 A C 2.070 179.664 177.584 0.017 0.000 1.176 170 A CA 0.772 52.806 52.037 -0.005 0.000 0.628 170 A CB -0.491 18.513 19.000 0.008 0.000 0.816 170 A HN 0.203 nan 8.150 nan 0.000 0.444 171 L N -0.940 120.305 121.223 0.037 0.000 2.056 171 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 171 L C 2.567 179.482 176.870 0.075 0.000 1.078 171 L CA 1.156 56.029 54.840 0.056 0.000 0.749 171 L CB -0.644 41.446 42.059 0.052 0.000 0.901 171 L HN 0.490 nan 8.230 nan 0.000 0.433 172 L N 0.620 121.887 121.223 0.073 0.000 2.012 172 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 172 L C 2.655 179.601 176.870 0.127 0.000 1.073 172 L CA 2.076 56.979 54.840 0.105 0.000 0.748 172 L CB -0.723 41.407 42.059 0.118 0.000 0.891 172 L HN 0.130 nan 8.230 nan 0.000 0.431 173 A N -0.884 121.964 122.820 0.047 0.000 1.883 173 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 173 A C 2.279 180.020 177.584 0.263 0.000 1.186 173 A CA 2.250 54.265 52.037 -0.037 0.000 0.624 173 A CB -1.261 17.455 19.000 -0.473 0.000 0.822 173 A HN 0.331 nan 8.150 nan 0.000 0.444 174 V N 1.071 121.098 119.914 0.188 0.000 2.255 174 V HA -0.297 3.822 4.120 -0.000 0.000 0.247 174 V C 2.354 178.605 176.094 0.260 0.000 1.051 174 V CA 2.291 64.734 62.300 0.238 0.000 1.018 174 V CB -1.081 30.829 31.823 0.143 0.000 0.641 174 V HN 0.586 nan 8.190 nan 0.000 0.445 175 N N 0.129 118.943 118.700 0.190 0.000 2.069 175 N HA -0.172 4.567 4.740 -0.000 0.000 0.191 175 N C 1.627 177.250 175.510 0.188 0.000 1.031 175 N CA 1.464 54.611 53.050 0.162 0.000 0.852 175 N CB -0.684 37.876 38.487 0.121 0.000 1.018 175 N HN 0.384 nan 8.380 nan 0.000 0.423 176 L N 0.404 121.767 121.223 0.233 0.000 1.994 176 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 176 L C 2.207 179.231 176.870 0.257 0.000 1.071 176 L CA 1.568 56.549 54.840 0.236 0.000 0.745 176 L CB -0.703 41.531 42.059 0.292 0.000 0.892 176 L HN 0.340 nan 8.230 nan 0.000 0.431 177 W N 0.342 121.764 121.300 0.204 0.000 2.379 177 W HA -0.200 4.460 4.660 -0.000 0.000 0.307 177 W C 2.285 178.856 176.519 0.087 0.000 1.200 177 W CA 2.182 59.598 57.345 0.119 0.000 1.297 177 W CB -0.438 29.105 29.460 0.138 0.000 1.140 177 W HN 0.360 nan 8.180 nan 0.000 0.507 178 A N 1.070 124.099 122.820 0.348 0.000 1.908 178 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 178 A C 2.193 179.822 177.584 0.074 0.000 1.181 178 A CA 2.923 55.089 52.037 0.216 0.000 0.627 178 A CB -1.353 17.769 19.000 0.203 0.000 0.818 178 A HN 0.322 nan 8.150 nan 0.000 0.445 179 A N -0.555 122.306 122.820 0.067 0.000 1.940 179 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 179 A C 2.402 179.962 177.584 -0.040 0.000 1.176 179 A CA 1.985 54.036 52.037 0.023 0.000 0.631 179 A CB -1.360 17.663 19.000 0.038 0.000 0.814 179 A HN 0.743 nan 8.150 nan 0.000 0.446 180 G N -0.374 108.360 108.800 -0.110 0.000 2.421 180 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 180 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 180 G C 1.409 176.178 174.900 -0.218 0.000 1.171 180 G CA 0.958 45.929 45.100 -0.214 0.000 0.775 180 G HN 0.665 nan 8.290 nan 0.000 0.543 181 E N 0.159 120.218 120.200 -0.235 0.000 2.077 181 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 181 E C 2.751 179.323 176.600 -0.046 0.000 0.989 181 E CA 0.710 57.036 56.400 -0.124 0.000 0.800 181 E CB -0.300 29.386 29.700 -0.025 0.000 0.746 181 E HN 0.403 nan 8.360 nan 0.000 0.452 182 G N 1.198 109.983 108.800 -0.026 0.000 2.394 182 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 182 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 182 G C 1.599 176.491 174.900 -0.014 0.000 1.165 182 G CA 0.266 45.363 45.100 -0.006 0.000 0.784 182 G HN 0.059 nan 8.290 nan 0.000 0.535 183 L N 0.153 121.360 121.223 -0.027 0.000 2.093 183 L HA -0.003 4.336 4.340 -0.000 0.000 0.208 183 L C 2.720 179.573 176.870 -0.028 0.000 1.085 183 L CA 0.236 55.061 54.840 -0.026 0.000 0.755 183 L CB -0.380 41.659 42.059 -0.033 0.000 0.904 183 L HN 0.145 nan 8.230 nan 0.000 0.435 184 L N 0.444 121.643 121.223 -0.041 0.000 2.012 184 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 184 L C 2.719 179.581 176.870 -0.014 0.000 1.073 184 L CA 2.426 57.246 54.840 -0.033 0.000 0.748 184 L CB -1.093 40.938 42.059 -0.047 0.000 0.891 184 L HN 0.253 nan 8.230 nan 0.000 0.431 185 A N -0.101 122.713 122.820 -0.010 0.000 1.883 185 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 185 A C 2.324 179.908 177.584 -0.001 0.000 1.186 185 A CA 1.873 53.909 52.037 -0.000 0.000 0.624 185 A CB -0.722 18.281 19.000 0.004 0.000 0.822 185 A HN 0.529 nan 8.150 nan 0.000 0.444 186 L N -0.660 120.561 121.223 -0.003 0.000 2.017 186 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 186 L C 2.555 179.423 176.870 -0.003 0.000 1.073 186 L CA 1.200 56.038 54.840 -0.002 0.000 0.745 186 L CB -0.682 41.376 42.059 -0.003 0.000 0.894 186 L HN 0.247 nan 8.230 nan 0.000 0.432 187 V N -0.293 119.617 119.914 -0.006 0.000 2.332 187 V HA -0.286 3.833 4.120 -0.000 0.000 0.248 187 V C 2.625 178.717 176.094 -0.002 0.000 1.055 187 V CA 1.565 63.861 62.300 -0.006 0.000 1.038 187 V CB -0.562 31.255 31.823 -0.009 0.000 0.651 187 V HN 0.374 nan 8.190 nan 0.000 0.450 188 K N 0.608 121.007 120.400 -0.001 0.000 2.152 188 K HA -0.186 4.133 4.320 -0.000 0.000 0.206 188 K C 1.913 178.514 176.600 0.002 0.000 1.048 188 K CA 1.614 57.903 56.287 0.002 0.000 0.933 188 K CB -0.365 32.138 32.500 0.005 0.000 0.721 188 K HN 0.838 nan 8.250 nan 0.000 0.447 189 Q N -1.124 118.677 119.800 0.002 0.000 2.212 189 Q HA 0.237 4.577 4.340 -0.000 0.000 0.213 189 Q C 0.579 176.579 176.000 0.001 0.000 0.874 189 Q CA 0.479 56.283 55.803 0.002 0.000 0.965 189 Q CB 0.395 29.134 28.738 0.002 0.000 1.074 189 Q HN 0.203 nan 8.270 nan 0.000 0.473 190 G N -0.014 108.786 108.800 0.000 0.000 2.175 190 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 190 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 190 G C -0.001 174.898 174.900 -0.002 0.000 0.982 190 G CA 0.011 45.111 45.100 -0.001 0.000 0.641 190 G HN 0.289 nan 8.290 nan 0.000 0.527 191 V N 2.731 122.644 119.914 -0.002 0.000 2.385 191 V HA 0.564 4.684 4.120 -0.000 0.000 0.269 191 V C 1.183 177.274 176.094 -0.005 0.000 1.043 191 V CA -0.087 62.212 62.300 -0.003 0.000 0.906 191 V CB 1.191 33.013 31.823 -0.002 0.000 0.995 191 V HN 0.973 nan 8.190 nan 0.000 0.467 192 S N 4.473 120.169 115.700 -0.006 0.000 2.560 192 S HA 0.275 4.745 4.470 -0.000 0.000 0.284 192 S C 1.373 175.966 174.600 -0.011 0.000 1.327 192 S CA 0.081 58.276 58.200 -0.009 0.000 1.055 192 S CB 1.348 64.542 63.200 -0.009 0.000 0.868 192 S HN 1.062 nan 8.310 nan 0.000 0.506 193 A N 1.829 124.640 122.820 -0.014 0.000 2.067 193 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 193 A C 2.116 179.690 177.584 -0.017 0.000 1.158 193 A CA 1.428 53.455 52.037 -0.017 0.000 0.661 193 A CB -0.834 18.151 19.000 -0.024 0.000 0.801 193 A HN 1.007 nan 8.150 nan 0.000 0.452 194 E N -0.352 119.837 120.200 -0.018 0.000 2.028 194 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 194 E C 1.931 178.524 176.600 -0.012 0.000 0.988 194 E CA 1.403 57.792 56.400 -0.017 0.000 0.799 194 E CB -0.044 29.646 29.700 -0.018 0.000 0.755 194 E HN 0.374 nan 8.360 nan 0.000 0.447 195 K N 0.413 120.807 120.400 -0.009 0.000 2.057 195 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 195 K C 1.752 178.350 176.600 -0.004 0.000 1.050 195 K CA 1.246 57.530 56.287 -0.006 0.000 0.935 195 K CB -0.445 32.052 32.500 -0.005 0.000 0.715 195 K HN 0.197 nan 8.250 nan 0.000 0.439 196 A N 0.455 123.272 122.820 -0.005 0.000 1.883 196 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 196 A C 2.164 179.747 177.584 -0.002 0.000 1.186 196 A CA 1.516 53.551 52.037 -0.003 0.000 0.624 196 A CB -0.719 18.279 19.000 -0.004 0.000 0.822 196 A HN 0.261 nan 8.150 nan 0.000 0.444 197 L N -0.971 120.249 121.223 -0.005 0.000 2.141 197 L HA -0.166 4.173 4.340 -0.000 0.000 0.209 197 L C 2.613 179.482 176.870 -0.001 0.000 1.094 197 L CA 1.512 56.350 54.840 -0.003 0.000 0.763 197 L CB -0.413 41.640 42.059 -0.009 0.000 0.908 197 L HN 0.585 nan 8.230 nan 0.000 0.437 198 E N -0.019 120.180 120.200 -0.003 0.000 2.085 198 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 198 E C 2.162 178.763 176.600 0.002 0.000 0.994 198 E CA 1.503 57.902 56.400 -0.001 0.000 0.801 198 E CB 0.188 29.887 29.700 -0.003 0.000 0.743 198 E HN 0.276 nan 8.360 nan 0.000 0.453 199 V N 1.047 120.962 119.914 0.002 0.000 2.283 199 V HA -0.235 3.885 4.120 -0.000 0.000 0.243 199 V C 2.371 178.469 176.094 0.007 0.000 1.039 199 V CA 1.528 63.831 62.300 0.004 0.000 1.016 199 V CB -0.377 31.449 31.823 0.004 0.000 0.650 199 V HN 0.317 nan 8.190 nan 0.000 0.449 200 I N 0.836 121.410 120.570 0.008 0.000 2.194 200 I HA -0.263 3.907 4.170 -0.000 0.000 0.246 200 I C 2.045 178.169 176.117 0.013 0.000 1.093 200 I CA 1.530 62.837 61.300 0.011 0.000 1.355 200 I CB -0.512 37.495 38.000 0.012 0.000 1.046 200 I HN 0.363 nan 8.210 nan 0.000 0.413 201 N N 0.802 119.508 118.700 0.010 0.000 2.571 201 N HA -0.004 4.736 4.740 -0.000 0.000 0.189 201 N C 1.021 176.537 175.510 0.011 0.000 1.154 201 N CA 0.933 53.990 53.050 0.011 0.000 0.907 201 N CB 0.227 38.719 38.487 0.009 0.000 0.977 201 N HN 0.352 nan 8.380 nan 0.000 0.449 202 A N -1.073 121.753 122.820 0.010 0.000 2.571 202 A HA 0.405 4.725 4.320 -0.000 0.000 0.274 202 A C 0.512 178.102 177.584 0.010 0.000 1.196 202 A CA -0.263 51.780 52.037 0.009 0.000 0.957 202 A CB 0.524 19.528 19.000 0.007 0.000 1.150 202 A HN 0.022 nan 8.150 nan 0.000 0.539 203 S N -1.044 114.663 115.700 0.012 0.000 2.810 203 S HA 0.385 4.854 4.470 -0.000 0.000 0.315 203 S C 1.380 175.990 174.600 0.016 0.000 1.138 203 S CA 0.134 58.342 58.200 0.013 0.000 0.889 203 S CB 1.498 64.706 63.200 0.013 0.000 1.236 203 S HN 0.613 nan 8.310 nan 0.000 0.548 204 S N 0.294 116.004 115.700 0.017 0.000 2.469 204 S HA -0.030 4.440 4.470 -0.000 0.000 0.238 204 S C 1.526 176.141 174.600 0.024 0.000 0.998 204 S CA 1.009 59.221 58.200 0.020 0.000 0.957 204 S CB -0.730 62.482 63.200 0.019 0.000 0.764 204 S HN 0.875 nan 8.310 nan 0.000 0.514 205 G N 2.070 110.885 108.800 0.024 0.000 2.985 205 G HA2 0.119 4.079 3.960 -0.000 0.000 0.209 205 G HA3 0.119 4.079 3.960 -0.000 0.000 0.209 205 G C 0.535 175.454 174.900 0.032 0.000 1.165 205 G CA -0.651 44.467 45.100 0.029 0.000 0.776 205 G HN 0.752 nan 8.290 nan 0.000 0.541 206 R N 0.249 120.765 120.500 0.028 0.000 2.694 206 R HA 0.498 4.838 4.340 -0.000 0.000 0.268 206 R C -0.332 175.989 176.300 0.035 0.000 1.061 206 R CA 0.295 56.412 56.100 0.029 0.000 1.133 206 R CB 0.507 30.821 30.300 0.023 0.000 1.020 206 R HN 0.145 nan 8.270 nan 0.000 0.475 207 S N -0.251 115.472 115.700 0.038 0.000 2.615 207 S HA 0.098 4.568 4.470 -0.000 0.000 0.269 207 S C 0.098 174.725 174.600 0.046 0.000 1.161 207 S CA -0.615 57.612 58.200 0.045 0.000 0.817 207 S CB 1.320 64.555 63.200 0.058 0.000 1.131 207 S HN 0.795 nan 8.310 nan 0.000 0.467 208 N N 1.031 119.761 118.700 0.051 0.000 2.149 208 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 208 N C 1.792 177.338 175.510 0.060 0.000 1.019 208 N CA 2.306 55.387 53.050 0.053 0.000 0.857 208 N CB -0.594 37.927 38.487 0.058 0.000 0.997 208 N HN 0.790 nan 8.380 nan 0.000 0.426 209 A N -0.452 122.411 122.820 0.072 0.000 1.877 209 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 209 A C 2.377 179.991 177.584 0.051 0.000 1.186 209 A CA 2.506 54.590 52.037 0.077 0.000 0.620 209 A CB -1.583 17.476 19.000 0.100 0.000 0.822 209 A HN 0.625 nan 8.150 nan 0.000 0.443 210 T N -2.180 112.400 114.554 0.043 0.000 2.951 210 T HA -0.034 4.316 4.350 -0.000 0.000 0.268 210 T C 1.507 176.217 174.700 0.018 0.000 1.073 210 T CA 1.411 63.527 62.100 0.026 0.000 1.134 210 T CB -0.241 68.642 68.868 0.025 0.000 0.884 210 T HN 0.645 nan 8.240 nan 0.000 0.479 211 E N 1.434 121.648 120.200 0.024 0.000 2.086 211 E HA 0.053 4.403 4.350 -0.000 0.000 0.190 211 E C 1.593 178.203 176.600 0.016 0.000 0.975 211 E CA 0.744 57.155 56.400 0.018 0.000 0.813 211 E CB 0.078 29.791 29.700 0.021 0.000 0.768 211 E HN 0.463 nan 8.360 nan 0.000 0.457 212 N N -0.475 118.240 118.700 0.025 0.000 2.171 212 N HA 0.163 4.903 4.740 -0.000 0.000 0.212 212 N C 1.277 176.803 175.510 0.028 0.000 1.184 212 N CA 0.217 53.282 53.050 0.026 0.000 0.888 212 N CB 1.236 39.745 38.487 0.036 0.000 1.038 212 N HN 0.104 nan 8.380 nan 0.000 0.517 213 L N -0.058 121.181 121.223 0.026 0.000 2.541 213 L HA 0.325 4.665 4.340 -0.000 0.000 0.187 213 L C 1.914 178.769 176.870 -0.025 0.000 1.098 213 L CA 0.179 55.029 54.840 0.016 0.000 0.846 213 L CB 0.005 42.086 42.059 0.038 0.000 1.151 213 L HN -0.106 nan 8.230 nan 0.000 0.492 214 I N 0.799 121.357 120.570 -0.020 0.000 2.179 214 I HA -0.188 3.981 4.170 -0.000 0.000 0.242 214 I C -0.517 175.555 176.117 -0.076 0.000 1.088 214 I CA 1.586 62.859 61.300 -0.046 0.000 1.357 214 I CB -1.347 36.639 38.000 -0.024 0.000 1.051 214 I HN 0.192 nan 8.210 nan 0.000 0.409 215 P HA -0.163 nan 4.420 nan 0.000 0.216 215 P C 1.398 178.648 177.300 -0.083 0.000 1.153 215 P CA 1.375 64.439 63.100 -0.060 0.000 0.848 215 P CB 0.032 31.711 31.700 -0.035 0.000 0.787 216 Q N -0.986 118.770 119.800 -0.072 0.000 2.123 216 Q HA -0.011 4.329 4.340 -0.000 0.000 0.199 216 Q C 2.085 178.006 176.000 -0.133 0.000 0.966 216 Q CA 1.367 57.123 55.803 -0.078 0.000 0.845 216 Q CB -0.326 28.388 28.738 -0.040 0.000 0.907 216 Q HN 0.273 nan 8.270 nan 0.000 0.439 217 R N -1.076 119.317 120.500 -0.178 0.000 2.195 217 R HA 0.187 4.527 4.340 -0.000 0.000 0.197 217 R C 1.846 177.725 176.300 -0.701 0.000 0.990 217 R CA 0.528 56.440 56.100 -0.312 0.000 1.048 217 R CB 0.355 30.550 30.300 -0.175 0.000 0.997 217 R HN 0.043 nan 8.270 nan 0.000 0.502 218 V N 0.938 120.543 119.914 -0.515 0.000 2.403 218 V HA -0.087 4.032 4.120 -0.000 0.000 0.239 218 V C 1.902 177.771 176.094 -0.374 0.000 1.041 218 V CA 1.052 63.006 62.300 -0.576 0.000 1.051 218 V CB -0.225 31.483 31.823 -0.191 0.000 0.704 218 V HN 0.068 nan 8.190 nan 0.000 0.472 219 L N 1.190 122.284 121.223 -0.215 0.000 2.191 219 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 219 L C 2.625 179.411 176.870 -0.140 0.000 1.103 219 L CA 2.474 57.233 54.840 -0.136 0.000 0.769 219 L CB -1.242 40.763 42.059 -0.090 0.000 0.908 219 L HN 0.641 nan 8.230 nan 0.000 0.438 220 T N -4.958 109.483 114.554 -0.189 0.000 3.067 220 T HA -0.025 4.325 4.350 -0.000 0.000 0.261 220 T C 1.114 175.715 174.700 -0.165 0.000 1.110 220 T CA -0.073 61.937 62.100 -0.150 0.000 1.113 220 T CB 0.060 68.844 68.868 -0.140 0.000 0.917 220 T HN 0.196 nan 8.240 nan 0.000 0.499 221 R N -0.349 119.976 120.500 -0.292 0.000 3.989 221 R HA -0.173 4.167 4.340 -0.000 0.000 0.377 221 R C 1.380 177.595 176.300 -0.141 0.000 1.158 221 R CA 0.939 56.912 56.100 -0.211 0.000 1.035 221 R CB -2.509 27.793 30.300 0.003 0.000 1.557 221 R HN 0.652 nan 8.270 nan 0.000 0.551 222 A N 0.435 123.108 122.820 -0.244 0.000 1.898 222 A HA 0.099 4.418 4.320 -0.000 0.000 0.216 222 A C 0.658 178.258 177.584 0.026 0.000 1.181 222 A CA 1.100 53.084 52.037 -0.088 0.000 0.620 222 A CB -0.377 18.567 19.000 -0.093 0.000 0.819 222 A HN 0.321 nan 8.150 nan 0.000 0.442 223 F N -0.496 119.449 119.950 -0.009 0.000 2.738 223 F HA -0.130 4.397 4.527 -0.000 0.000 0.232 223 F C -1.795 174.011 175.800 0.010 0.000 1.025 223 F CA 0.084 58.080 58.000 -0.007 0.000 0.895 223 F CB -1.933 37.057 39.000 -0.017 0.000 0.839 223 F HN 0.259 nan 8.300 nan 0.000 0.850 224 P HA 0.153 nan 4.420 nan 0.000 0.272 224 P C -0.253 177.131 177.300 0.140 0.000 1.223 224 P CA -0.406 62.760 63.100 0.111 0.000 0.784 224 P CB 1.192 32.936 31.700 0.073 0.000 0.923 225 K N 1.521 121.991 120.400 0.117 0.000 2.268 225 K HA 0.298 4.618 4.320 -0.000 0.000 0.276 225 K C 0.696 177.378 176.600 0.136 0.000 1.080 225 K CA 0.047 56.409 56.287 0.125 0.000 0.910 225 K CB -0.419 32.132 32.500 0.085 0.000 1.163 225 K HN 0.557 nan 8.250 nan 0.000 0.465 226 T N 1.078 115.751 114.554 0.198 0.000 2.966 226 T HA 0.274 4.623 4.350 -0.000 0.000 0.254 226 T C -0.428 174.432 174.700 0.268 0.000 0.961 226 T CA -0.258 61.960 62.100 0.197 0.000 0.915 226 T CB -0.098 68.885 68.868 0.191 0.000 1.186 226 T HN 0.274 nan 8.240 nan 0.000 0.505 227 F N 2.742 122.747 119.950 0.092 0.000 2.831 227 F HA 0.768 5.295 4.527 -0.000 0.000 0.346 227 F C -0.413 175.420 175.800 0.055 0.000 1.224 227 F CA -2.020 55.964 58.000 -0.027 0.000 1.048 227 F CB 0.987 39.786 39.000 -0.335 0.000 1.339 227 F HN 0.337 nan 8.300 nan 0.000 0.514 228 A N 5.233 127.965 122.820 -0.147 0.000 2.567 228 A HA 0.201 4.521 4.320 -0.000 0.000 0.240 228 A C 1.142 178.476 177.584 -0.418 0.000 1.053 228 A CA 0.063 51.976 52.037 -0.205 0.000 0.755 228 A CB 0.099 19.042 19.000 -0.096 0.000 0.978 228 A HN 1.085 nan 8.150 nan 0.000 0.507 229 L N 3.895 125.009 121.223 -0.182 0.000 2.079 229 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 229 L C 2.238 179.028 176.870 -0.135 0.000 1.081 229 L CA 2.831 57.602 54.840 -0.115 0.000 0.752 229 L CB -1.008 41.054 42.059 0.005 0.000 0.896 229 L HN 0.775 nan 8.230 nan 0.000 0.433 230 G N -0.427 108.308 108.800 -0.108 0.000 2.442 230 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 230 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 230 G C 1.595 176.440 174.900 -0.092 0.000 1.141 230 G CA 1.131 46.190 45.100 -0.069 0.000 0.763 230 G HN 0.463 nan 8.290 nan 0.000 0.554 231 L N -0.453 120.666 121.223 -0.173 0.000 2.109 231 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 231 L C 2.625 179.419 176.870 -0.126 0.000 1.086 231 L CA 0.257 55.030 54.840 -0.111 0.000 0.760 231 L CB -0.323 41.720 42.059 -0.027 0.000 0.910 231 L HN 0.227 nan 8.230 nan 0.000 0.437 232 L N -0.534 120.461 121.223 -0.379 0.000 2.093 232 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 232 L C 2.314 179.135 176.870 -0.083 0.000 1.085 232 L CA 1.596 56.324 54.840 -0.187 0.000 0.755 232 L CB -0.355 41.550 42.059 -0.256 0.000 0.904 232 L HN -0.087 nan 8.230 nan 0.000 0.435 233 V N 0.312 120.186 119.914 -0.066 0.000 2.407 233 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 233 V C 2.732 178.821 176.094 -0.008 0.000 1.055 233 V CA 1.890 64.180 62.300 -0.017 0.000 1.049 233 V CB -0.862 30.971 31.823 0.016 0.000 0.662 233 V HN 0.521 nan 8.190 nan 0.000 0.455 234 K N 0.239 120.636 120.400 -0.003 0.000 2.057 234 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 234 K C 1.751 178.368 176.600 0.028 0.000 1.049 234 K CA 1.996 58.292 56.287 0.016 0.000 0.931 234 K CB -0.432 32.084 32.500 0.028 0.000 0.714 234 K HN 0.434 nan 8.250 nan 0.000 0.440 235 D N 1.138 121.565 120.400 0.046 0.000 2.117 235 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 235 D C 2.134 178.449 176.300 0.025 0.000 0.987 235 D CA 0.855 54.891 54.000 0.059 0.000 0.829 235 D CB -0.192 40.673 40.800 0.109 0.000 0.961 235 D HN 0.217 nan 8.370 nan 0.000 0.460 236 L N 0.591 121.811 121.223 -0.005 0.000 2.083 236 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 236 L C 2.547 179.416 176.870 -0.002 0.000 1.083 236 L CA 1.295 56.123 54.840 -0.021 0.000 0.752 236 L CB -0.594 41.434 42.059 -0.053 0.000 0.899 236 L HN 0.085 nan 8.230 nan 0.000 0.433 237 G N 0.207 109.009 108.800 0.003 0.000 2.418 237 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 237 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 237 G C 1.576 176.481 174.900 0.010 0.000 1.158 237 G CA 0.610 45.714 45.100 0.006 0.000 0.771 237 G HN 0.300 nan 8.290 nan 0.000 0.545 238 I N 1.291 121.870 120.570 0.015 0.000 2.315 238 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 238 I C 3.270 179.402 176.117 0.024 0.000 1.117 238 I CA 0.851 62.163 61.300 0.019 0.000 1.404 238 I CB -0.215 37.801 38.000 0.026 0.000 1.071 238 I HN 0.241 nan 8.210 nan 0.000 0.419 239 A N 0.894 123.728 122.820 0.024 0.000 1.933 239 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 239 A C 2.316 179.911 177.584 0.018 0.000 1.175 239 A CA 1.420 53.471 52.037 0.023 0.000 0.628 239 A CB -0.407 18.604 19.000 0.018 0.000 0.814 239 A HN 0.271 nan 8.150 nan 0.000 0.444 240 M N -0.413 119.195 119.600 0.012 0.000 2.213 240 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 240 M C 2.239 178.546 176.300 0.011 0.000 1.062 240 M CA 1.358 56.664 55.300 0.010 0.000 1.105 240 M CB -1.935 30.669 32.600 0.006 0.000 1.385 240 M HN 0.472 nan 8.290 nan 0.000 0.417 241 G N -0.443 108.365 108.800 0.013 0.000 2.422 241 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.218 241 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.218 241 G C 1.681 176.592 174.900 0.018 0.000 1.140 241 G CA 0.668 45.776 45.100 0.013 0.000 0.775 241 G HN 0.359 nan 8.290 nan 0.000 0.545 242 V N 0.972 120.900 119.914 0.023 0.000 2.358 242 V HA -0.069 4.051 4.120 -0.000 0.000 0.246 242 V C 2.855 178.961 176.094 0.021 0.000 1.047 242 V CA 1.187 63.503 62.300 0.027 0.000 1.035 242 V CB -0.361 31.482 31.823 0.033 0.000 0.658 242 V HN 0.340 nan 8.190 nan 0.000 0.452 243 L N -0.173 121.061 121.223 0.018 0.000 2.191 243 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 243 L C 2.065 178.943 176.870 0.013 0.000 1.103 243 L CA 1.213 56.062 54.840 0.015 0.000 0.769 243 L CB -0.687 41.380 42.059 0.014 0.000 0.908 243 L HN 0.331 nan 8.230 nan 0.000 0.438 244 D N 0.188 120.595 120.400 0.012 0.000 2.350 244 D HA -0.079 4.561 4.640 -0.000 0.000 0.216 244 D C 2.059 178.365 176.300 0.009 0.000 0.968 244 D CA 0.994 54.999 54.000 0.009 0.000 0.894 244 D CB -0.063 40.741 40.800 0.007 0.000 0.909 244 D HN 0.315 nan 8.370 nan 0.000 0.520 245 G N 0.770 109.578 108.800 0.012 0.000 2.433 245 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 245 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 245 G C 1.657 176.563 174.900 0.010 0.000 1.186 245 G CA 0.886 45.993 45.100 0.012 0.000 0.779 245 G HN 0.262 nan 8.290 nan 0.000 0.543 246 E N -0.566 119.640 120.200 0.010 0.000 2.372 246 E HA 0.124 4.474 4.350 -0.000 0.000 0.201 246 E C 1.014 177.619 176.600 0.008 0.000 0.938 246 E CA 0.011 56.417 56.400 0.009 0.000 0.944 246 E CB -0.042 29.663 29.700 0.010 0.000 0.937 246 E HN 0.252 nan 8.360 nan 0.000 0.495 247 K N -0.147 120.259 120.400 0.009 0.000 3.071 247 K HA -0.196 4.124 4.320 -0.000 0.000 0.265 247 K C -0.434 176.170 176.600 0.008 0.000 1.060 247 K CA 0.317 56.609 56.287 0.008 0.000 0.767 247 K CB -2.157 30.347 32.500 0.006 0.000 1.241 247 K HN 0.293 nan 8.250 nan 0.000 0.486 248 A N 1.122 123.948 122.820 0.009 0.000 2.386 248 A HA 0.383 4.703 4.320 -0.000 0.000 0.248 248 A C -1.982 175.608 177.584 0.010 0.000 1.082 248 A CA -0.995 51.048 52.037 0.010 0.000 0.789 248 A CB -0.034 18.972 19.000 0.011 0.000 1.025 248 A HN 0.007 nan 8.150 nan 0.000 0.490 249 P HA 0.074 nan 4.420 nan 0.000 0.256 249 P C -0.471 176.837 177.300 0.013 0.000 1.173 249 P CA 0.806 63.912 63.100 0.011 0.000 0.768 249 P CB 0.388 32.094 31.700 0.011 0.000 0.758 250 S N 5.254 120.961 115.700 0.013 0.000 2.399 250 S HA 0.177 4.647 4.470 -0.000 0.000 0.198 250 S C -1.358 173.251 174.600 0.015 0.000 1.294 250 S CA -0.798 57.411 58.200 0.016 0.000 1.237 250 S CB 0.526 63.735 63.200 0.015 0.000 1.286 250 S HN 0.453 nan 8.310 nan 0.000 0.404 251 P HA -0.145 nan 4.420 nan 0.000 0.215 251 P C 1.393 178.704 177.300 0.018 0.000 1.157 251 P CA 1.030 64.139 63.100 0.015 0.000 0.874 251 P CB 0.083 31.793 31.700 0.016 0.000 0.790 252 L N -1.075 120.163 121.223 0.025 0.000 2.017 252 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 252 L C 2.948 179.835 176.870 0.028 0.000 1.073 252 L CA 1.352 56.212 54.840 0.033 0.000 0.745 252 L CB -1.029 41.057 42.059 0.045 0.000 0.894 252 L HN -0.080 nan 8.230 nan 0.000 0.432 253 L N -0.826 120.412 121.223 0.026 0.000 2.093 253 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 253 L C 2.961 179.837 176.870 0.010 0.000 1.085 253 L CA 0.776 55.629 54.840 0.021 0.000 0.755 253 L CB -0.534 41.537 42.059 0.021 0.000 0.904 253 L HN 0.261 nan 8.230 nan 0.000 0.435 254 R N 0.002 120.507 120.500 0.008 0.000 2.081 254 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 254 R C 2.159 178.454 176.300 -0.008 0.000 1.131 254 R CA 1.182 57.282 56.100 0.002 0.000 0.960 254 R CB -0.965 29.337 30.300 0.003 0.000 0.856 254 R HN 0.241 nan 8.270 nan 0.000 0.436 255 L N 1.018 122.234 121.223 -0.011 0.000 2.141 255 L HA -0.013 4.326 4.340 -0.000 0.000 0.209 255 L C 2.179 179.009 176.870 -0.066 0.000 1.094 255 L CA 1.755 56.575 54.840 -0.033 0.000 0.763 255 L CB -0.742 41.304 42.059 -0.023 0.000 0.908 255 L HN 0.138 nan 8.230 nan 0.000 0.437 256 A N -0.402 122.397 122.820 -0.035 0.000 1.908 256 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 256 A C 2.553 180.156 177.584 0.031 0.000 1.181 256 A CA 1.803 53.833 52.037 -0.012 0.000 0.627 256 A CB -0.681 18.344 19.000 0.042 0.000 0.818 256 A HN 0.484 nan 8.150 nan 0.000 0.445 257 R N -0.542 119.962 120.500 0.007 0.000 2.120 257 R HA -0.131 4.208 4.340 -0.000 0.000 0.234 257 R C 1.635 177.938 176.300 0.006 0.000 1.123 257 R CA 1.522 57.633 56.100 0.017 0.000 0.975 257 R CB -0.156 30.145 30.300 0.002 0.000 0.866 257 R HN 0.488 nan 8.270 nan 0.000 0.446 258 E N 0.190 120.370 120.200 -0.034 0.000 2.107 258 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 258 E C 2.036 178.576 176.600 -0.100 0.000 0.982 258 E CA 1.372 57.745 56.400 -0.046 0.000 0.809 258 E CB -0.177 29.497 29.700 -0.042 0.000 0.756 258 E HN 0.387 nan 8.360 nan 0.000 0.459 259 V N -1.680 118.092 119.914 -0.237 0.000 2.591 259 V HA -0.127 3.993 4.120 -0.000 0.000 0.249 259 V C 1.985 177.750 176.094 -0.549 0.000 1.053 259 V CA 1.058 63.060 62.300 -0.495 0.000 1.068 259 V CB -0.968 30.208 31.823 -1.079 0.000 0.689 259 V HN 0.038 nan 8.190 nan 0.000 0.462 260 Y N 1.266 121.354 120.300 -0.353 0.000 2.373 260 Y HA 0.003 4.553 4.550 -0.000 0.000 0.293 260 Y C 2.658 178.508 175.900 -0.083 0.000 1.129 260 Y CA 1.806 59.807 58.100 -0.164 0.000 1.226 260 Y CB -0.085 38.321 38.460 -0.089 0.000 1.000 260 Y HN 0.378 nan 8.280 nan 0.000 0.549 261 E N 0.287 120.509 120.200 0.036 0.000 2.106 261 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 261 E C 1.944 178.549 176.600 0.008 0.000 0.984 261 E CA 1.483 57.899 56.400 0.026 0.000 0.806 261 E CB -0.257 29.452 29.700 0.015 0.000 0.750 261 E HN 0.418 nan 8.360 nan 0.000 0.458 262 M N -0.115 119.479 119.600 -0.010 0.000 2.080 262 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 262 M C 2.375 178.671 176.300 -0.007 0.000 1.068 262 M CA 1.768 57.084 55.300 0.027 0.000 1.109 262 M CB -0.410 32.252 32.600 0.103 0.000 1.342 262 M HN 0.243 nan 8.290 nan 0.000 0.405 263 A N 0.531 123.323 122.820 -0.046 0.000 1.908 263 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 263 A C 2.172 179.737 177.584 -0.032 0.000 1.181 263 A CA 2.144 54.146 52.037 -0.058 0.000 0.627 263 A CB -0.758 18.216 19.000 -0.043 0.000 0.818 263 A HN 0.492 nan 8.150 nan 0.000 0.445 264 K N -0.616 119.786 120.400 0.003 0.000 2.032 264 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 264 K C 2.232 178.828 176.600 -0.007 0.000 1.048 264 K CA 1.384 57.674 56.287 0.006 0.000 0.927 264 K CB -0.200 32.313 32.500 0.022 0.000 0.712 264 K HN 0.351 nan 8.250 nan 0.000 0.441 265 R N 0.674 121.173 120.500 -0.001 0.000 2.096 265 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 265 R C 2.083 178.378 176.300 -0.009 0.000 1.127 265 R CA 1.611 57.712 56.100 0.001 0.000 0.968 265 R CB -0.269 30.040 30.300 0.015 0.000 0.861 265 R HN 0.491 nan 8.270 nan 0.000 0.440 266 E N 0.191 120.377 120.200 -0.023 0.000 2.190 266 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 266 E C 1.940 178.502 176.600 -0.064 0.000 0.978 266 E CA 0.495 56.870 56.400 -0.042 0.000 0.839 266 E CB 0.223 29.883 29.700 -0.066 0.000 0.787 266 E HN 0.259 nan 8.360 nan 0.000 0.473 267 L N -0.466 120.714 121.223 -0.072 0.000 2.556 267 L HA 0.271 4.611 4.340 -0.000 0.000 0.226 267 L C 0.855 177.691 176.870 -0.057 0.000 1.089 267 L CA 0.183 54.974 54.840 -0.083 0.000 0.864 267 L CB 0.268 42.262 42.059 -0.108 0.000 1.067 267 L HN 0.078 nan 8.230 nan 0.000 0.477 268 G N 0.860 109.637 108.800 -0.038 0.000 2.712 268 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 268 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 268 G C -2.279 172.608 174.900 -0.022 0.000 1.181 268 G CA -0.395 44.689 45.100 -0.026 0.000 0.762 268 G HN -0.048 nan 8.290 nan 0.000 0.641 269 P HA 0.012 nan 4.420 nan 0.000 0.223 269 P C 0.678 177.963 177.300 -0.024 0.000 1.151 269 P CA 1.363 64.451 63.100 -0.019 0.000 0.787 269 P CB 0.218 31.910 31.700 -0.013 0.000 0.788 270 D N -0.085 120.305 120.400 -0.016 0.000 2.355 270 D HA 0.109 4.749 4.640 -0.000 0.000 0.218 270 D C 1.141 177.436 176.300 -0.007 0.000 1.004 270 D CA 0.204 54.199 54.000 -0.009 0.000 0.880 270 D CB 0.035 40.834 40.800 -0.003 0.000 0.911 270 D HN 0.157 nan 8.370 nan 0.000 0.528 271 A N 0.926 123.735 122.820 -0.018 0.000 2.386 271 A HA 0.110 4.430 4.320 -0.000 0.000 0.246 271 A C 0.243 177.835 177.584 0.013 0.000 1.089 271 A CA -0.274 51.752 52.037 -0.018 0.000 0.790 271 A CB 0.364 19.333 19.000 -0.051 0.000 1.042 271 A HN -0.004 nan 8.150 nan 0.000 0.497 272 D N -1.044 119.386 120.400 0.050 0.000 2.362 272 D HA 0.139 4.778 4.640 -0.000 0.000 0.242 272 D C 1.649 178.037 176.300 0.146 0.000 1.132 272 D CA 0.291 54.373 54.000 0.136 0.000 0.907 272 D CB 0.444 41.356 40.800 0.186 0.000 1.195 272 D HN 0.620 nan 8.370 nan 0.000 0.429 273 H N 2.111 121.188 119.070 0.012 0.000 2.387 273 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 273 H C 1.590 177.025 175.328 0.178 0.000 1.099 273 H CA 1.385 57.457 56.048 0.041 0.000 1.315 273 H CB -0.862 28.885 29.762 -0.026 0.000 1.380 273 H HN 0.239 nan 8.280 nan 0.000 0.513 274 V N 1.589 121.319 119.914 -0.307 0.000 2.913 274 V HA -0.152 3.968 4.120 -0.000 0.000 0.260 274 V C 2.128 178.270 176.094 0.079 0.000 1.098 274 V CA 1.579 63.796 62.300 -0.139 0.000 1.121 274 V CB -0.529 31.200 31.823 -0.157 0.000 0.714 274 V HN 0.413 nan 8.190 nan 0.000 0.487 275 E N 0.409 120.639 120.200 0.050 0.000 2.472 275 E HA -0.096 4.254 4.350 -0.000 0.000 0.200 275 E C 2.231 178.755 176.600 -0.127 0.000 1.046 275 E CA 0.729 57.053 56.400 -0.127 0.000 0.871 275 E CB -0.142 29.427 29.700 -0.218 0.000 0.806 275 E HN 0.645 nan 8.360 nan 0.000 0.533 276 A N 0.795 123.610 122.820 -0.009 0.000 1.978 276 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 276 A C 1.957 179.457 177.584 -0.139 0.000 1.170 276 A CA 0.976 53.004 52.037 -0.016 0.000 0.636 276 A CB -0.255 18.797 19.000 0.088 0.000 0.810 276 A HN 0.154 nan 8.150 nan 0.000 0.448 277 L N -0.253 120.886 121.223 -0.140 0.000 2.362 277 L HA -0.073 4.267 4.340 -0.000 0.000 0.219 277 L C 2.437 179.152 176.870 -0.259 0.000 1.134 277 L CA 1.320 56.009 54.840 -0.252 0.000 0.807 277 L CB -0.584 41.412 42.059 -0.105 0.000 0.927 277 L HN 0.359 nan 8.230 nan 0.000 0.447 278 R N -1.373 118.971 120.500 -0.259 0.000 2.189 278 R HA -0.107 4.233 4.340 -0.000 0.000 0.218 278 R C 2.006 178.102 176.300 -0.341 0.000 1.074 278 R CA 0.638 56.560 56.100 -0.297 0.000 0.991 278 R CB -0.396 29.653 30.300 -0.419 0.000 0.883 278 R HN 0.220 nan 8.270 nan 0.000 0.457 279 L N 1.118 122.092 121.223 -0.415 0.000 2.056 279 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 279 L C 1.874 178.271 176.870 -0.788 0.000 1.078 279 L CA 1.581 56.036 54.840 -0.642 0.000 0.749 279 L CB -0.313 41.359 42.059 -0.646 0.000 0.901 279 L HN 0.113 nan 8.230 nan 0.000 0.433 280 L N -0.771 120.104 121.223 -0.580 0.000 2.083 280 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 280 L C 2.488 179.264 176.870 -0.156 0.000 1.083 280 L CA 1.397 56.039 54.840 -0.330 0.000 0.752 280 L CB -0.529 41.263 42.059 -0.444 0.000 0.899 280 L HN 0.354 nan 8.230 nan 0.000 0.433 281 E N -0.220 119.867 120.200 -0.189 0.000 2.106 281 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 281 E C 2.332 178.888 176.600 -0.072 0.000 0.984 281 E CA 0.790 57.132 56.400 -0.097 0.000 0.806 281 E CB -0.001 29.648 29.700 -0.084 0.000 0.750 281 E HN 0.430 nan 8.360 nan 0.000 0.458 282 R N 0.045 120.456 120.500 -0.149 0.000 2.075 282 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 282 R C 2.154 178.484 176.300 0.050 0.000 1.126 282 R CA 1.244 57.284 56.100 -0.100 0.000 0.963 282 R CB -0.150 30.028 30.300 -0.203 0.000 0.858 282 R HN 0.274 nan 8.270 nan 0.000 0.435 283 W N 0.126 121.407 121.300 -0.031 0.000 2.379 283 W HA 0.044 4.704 4.660 -0.000 0.000 0.307 283 W C 2.290 178.795 176.519 -0.023 0.000 1.200 283 W CA 1.198 58.532 57.345 -0.019 0.000 1.297 283 W CB -1.244 28.211 29.460 -0.009 0.000 1.140 283 W HN 0.211 nan 8.180 nan 0.000 0.507 284 G N -0.516 108.410 108.800 0.210 0.000 2.509 284 G HA2 0.122 4.082 3.960 -0.000 0.000 0.218 284 G HA3 0.122 4.082 3.960 -0.000 0.000 0.218 284 G C 1.344 176.283 174.900 0.064 0.000 1.124 284 G CA 0.850 46.013 45.100 0.106 0.000 0.776 284 G HN 0.523 nan 8.290 nan 0.000 0.547 285 G N -1.722 107.112 108.800 0.058 0.000 2.221 285 G HA2 0.008 3.968 3.960 -0.000 0.000 0.265 285 G HA3 0.008 3.968 3.960 -0.000 0.000 0.265 285 G C -0.072 174.839 174.900 0.019 0.000 1.041 285 G CA 0.523 45.644 45.100 0.035 0.000 0.807 285 G HN 1.444 nan 8.290 nan 0.000 0.502 286 V N -1.278 118.643 119.914 0.012 0.000 3.147 286 V HA 0.588 4.708 4.120 -0.000 0.000 0.299 286 V C -0.669 175.425 176.094 0.001 0.000 1.302 286 V CA -0.924 61.380 62.300 0.006 0.000 1.015 286 V CB 1.992 33.819 31.823 0.006 0.000 1.086 286 V HN 0.371 nan 8.190 nan 0.000 0.437 287 E N 4.227 124.430 120.200 0.006 0.000 2.266 287 E HA 0.467 4.816 4.350 -0.000 0.000 0.277 287 E C -0.634 175.971 176.600 0.007 0.000 1.018 287 E CA -0.524 55.886 56.400 0.016 0.000 0.840 287 E CB 1.919 31.637 29.700 0.029 0.000 1.082 287 E HN 0.554 nan 8.360 nan 0.000 0.395 288 I N 4.556 125.131 120.570 0.009 0.000 2.311 288 I HA 0.117 4.286 4.170 -0.000 0.000 0.297 288 I C 0.388 176.494 176.117 -0.017 0.000 1.131 288 I CA 0.452 61.746 61.300 -0.010 0.000 1.289 288 I CB -0.235 37.753 38.000 -0.019 0.000 1.446 288 I HN 0.315 nan 8.210 nan 0.000 0.524 289 R N 0.000 120.489 120.500 -0.018 0.000 2.786 289 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 289 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 289 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535