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 2rjg_1_C DATA FIRST_RESID 3 DATA SEQUENCE AATVVINRRA LRHNLQRLRE LAPASKMVAV VKANAYGHGL LETARTLPDA DATA SEQUENCE DAFGVARLEE ALRLRAGGIT KPVLLLEGFF DARDLPTISA QHFHTAVHNE DATA SEQUENCE EQLAALEEAS LDEPVTVWMX LDTGMHRLGV RPEQAEAFYH RLTQCKNVRQ DATA SEQUENCE PVNIVSHFAR ADEPKCGATE KQLAIFNTFC EGKPGQRSIA ASGGILLWPQ DATA SEQUENCE SHFDWVRPGI ILYGVSPLED RSTGADFGCQ PVMSLTSSLI AVREHKAGEP DATA SEQUENCE VGYGGTWVSE RDTRLGVVAM GYGDGYPRAA PSGTPVLVNG REVPIVGRVA DATA SEQUENCE MDMICVDLGP QAQDKAGDPV ILWGEGLPVE RIXXXXKVSA YELITRLTSR DATA SEQUENCE VAMKYVD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.528 177.584 -0.093 0.000 1.274 3 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 3 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 4 A N 0.406 123.169 122.820 -0.096 0.000 2.526 4 A HA 0.534 4.854 4.320 0.001 0.000 0.267 4 A C 0.157 177.677 177.584 -0.107 0.000 1.095 4 A CA 1.410 53.380 52.037 -0.112 0.000 0.775 4 A CB -1.076 17.865 19.000 -0.097 0.000 1.036 4 A HN 1.238 nan 8.150 nan 0.000 0.510 5 T N 1.845 116.320 114.554 -0.133 0.000 2.956 5 T HA 0.460 4.811 4.350 0.001 0.000 0.312 5 T C -0.882 173.719 174.700 -0.165 0.000 1.151 5 T CA -0.436 61.587 62.100 -0.128 0.000 1.024 5 T CB 1.682 70.485 68.868 -0.108 0.000 1.140 5 T HN 0.410 nan 8.240 nan 0.000 0.473 6 V N 3.055 122.871 119.914 -0.164 0.000 2.384 6 V HA 0.463 4.584 4.120 0.001 0.000 0.287 6 V C -0.307 175.669 176.094 -0.197 0.000 1.020 6 V CA -0.605 61.584 62.300 -0.185 0.000 0.850 6 V CB 1.663 33.380 31.823 -0.177 0.000 0.987 6 V HN 0.738 nan 8.190 nan 0.000 0.436 7 V N 6.589 126.408 119.914 -0.159 0.000 2.370 7 V HA 0.449 4.570 4.120 0.001 0.000 0.279 7 V C -0.092 175.932 176.094 -0.116 0.000 1.029 7 V CA -0.511 61.699 62.300 -0.150 0.000 0.870 7 V CB 1.537 33.309 31.823 -0.085 0.000 0.984 7 V HN 0.555 nan 8.190 nan 0.000 0.451 8 I N 4.518 124.969 120.570 -0.198 0.000 2.330 8 I HA 0.320 4.490 4.170 0.001 0.000 0.289 8 I C 0.243 176.406 176.117 0.077 0.000 1.001 8 I CA -0.453 60.821 61.300 -0.042 0.000 1.193 8 I CB 1.291 39.209 38.000 -0.137 0.000 1.345 8 I HN 0.538 nan 8.210 nan 0.000 0.461 9 N N 6.620 125.394 118.700 0.125 0.000 2.415 9 N HA 0.164 4.905 4.740 0.001 0.000 0.246 9 N C 1.048 176.647 175.510 0.148 0.000 1.078 9 N CA -0.103 53.018 53.050 0.117 0.000 0.942 9 N CB 0.844 39.386 38.487 0.092 0.000 1.140 9 N HN 0.439 nan 8.380 nan 0.000 0.501 10 R N 2.384 122.980 120.500 0.159 0.000 2.189 10 R HA -0.070 4.271 4.340 0.001 0.000 0.223 10 R C 1.784 178.147 176.300 0.105 0.000 1.092 10 R CA 0.815 57.006 56.100 0.151 0.000 0.989 10 R CB 0.164 30.551 30.300 0.145 0.000 0.876 10 R HN 0.527 nan 8.270 nan 0.000 0.457 11 R N 0.979 121.533 120.500 0.090 0.000 2.093 11 R HA 0.010 4.350 4.340 0.001 0.000 0.224 11 R C 2.027 178.378 176.300 0.085 0.000 1.101 11 R CA 1.232 57.377 56.100 0.075 0.000 0.979 11 R CB -0.096 30.238 30.300 0.056 0.000 0.877 11 R HN 0.160 nan 8.270 nan 0.000 0.441 12 A N 0.929 123.797 122.820 0.079 0.000 1.968 12 A HA -0.049 4.272 4.320 0.001 0.000 0.217 12 A C 1.927 179.573 177.584 0.103 0.000 1.169 12 A CA 0.647 52.733 52.037 0.081 0.000 0.638 12 A CB -0.364 18.674 19.000 0.064 0.000 0.812 12 A HN 0.337 nan 8.150 nan 0.000 0.446 13 L N 0.119 121.390 121.223 0.080 0.000 2.027 13 L HA -0.089 4.252 4.340 0.001 0.000 0.206 13 L C 2.487 179.365 176.870 0.014 0.000 1.074 13 L CA 1.803 56.660 54.840 0.027 0.000 0.745 13 L CB -0.690 41.403 42.059 0.057 0.000 0.898 13 L HN 0.353 nan 8.230 nan 0.000 0.433 14 R N -1.850 118.679 120.500 0.048 0.000 2.092 14 R HA -0.201 4.140 4.340 0.001 0.000 0.231 14 R C 2.247 178.563 176.300 0.026 0.000 1.119 14 R CA 1.360 57.478 56.100 0.030 0.000 0.970 14 R CB -0.684 29.642 30.300 0.044 0.000 0.864 14 R HN 0.521 nan 8.270 nan 0.000 0.440 15 H N 1.307 120.368 119.070 -0.014 0.000 2.353 15 H HA -0.061 4.495 4.556 0.001 0.000 0.300 15 H C 1.647 176.957 175.328 -0.030 0.000 1.090 15 H CA 1.932 57.971 56.048 -0.015 0.000 1.327 15 H CB 0.019 29.780 29.762 -0.002 0.000 1.383 15 H HN 0.096 nan 8.280 nan 0.000 0.508 16 N N 0.455 119.160 118.700 0.009 0.000 2.188 16 N HA -0.134 4.607 4.740 0.001 0.000 0.184 16 N C 2.147 177.569 175.510 -0.147 0.000 1.018 16 N CA 0.997 54.007 53.050 -0.067 0.000 0.858 16 N CB -0.391 38.071 38.487 -0.040 0.000 0.989 16 N HN 0.404 nan 8.380 nan 0.000 0.426 17 L N 0.704 121.846 121.223 -0.136 0.000 2.056 17 L HA -0.204 4.137 4.340 0.001 0.000 0.207 17 L C 2.348 179.129 176.870 -0.148 0.000 1.078 17 L CA 1.493 56.248 54.840 -0.143 0.000 0.749 17 L CB -0.139 41.851 42.059 -0.115 0.000 0.901 17 L HN 0.134 nan 8.230 nan 0.000 0.433 18 Q N 0.282 119.989 119.800 -0.155 0.000 2.079 18 Q HA -0.260 4.080 4.340 0.001 0.000 0.200 18 Q C 2.150 178.036 176.000 -0.191 0.000 0.974 18 Q CA 1.728 57.435 55.803 -0.159 0.000 0.840 18 Q CB -0.213 28.435 28.738 -0.150 0.000 0.898 18 Q HN 0.218 nan 8.270 nan 0.000 0.430 19 R N -0.227 120.107 120.500 -0.278 0.000 2.096 19 R HA -0.008 4.332 4.340 0.001 0.000 0.235 19 R C 1.927 178.143 176.300 -0.140 0.000 1.127 19 R CA 1.411 57.365 56.100 -0.243 0.000 0.968 19 R CB -0.621 29.489 30.300 -0.317 0.000 0.861 19 R HN 0.436 nan 8.270 nan 0.000 0.440 20 L N -0.120 121.017 121.223 -0.143 0.000 2.291 20 L HA 0.009 4.350 4.340 0.001 0.000 0.214 20 L C 2.268 179.056 176.870 -0.138 0.000 1.120 20 L CA 1.011 55.773 54.840 -0.132 0.000 0.799 20 L CB -0.218 41.752 42.059 -0.147 0.000 0.925 20 L HN 0.157 nan 8.230 nan 0.000 0.446 21 R N -0.081 120.339 120.500 -0.134 0.000 2.148 21 R HA -0.099 4.241 4.340 0.001 0.000 0.223 21 R C 1.811 178.053 176.300 -0.098 0.000 1.088 21 R CA 0.841 56.866 56.100 -0.125 0.000 0.985 21 R CB -0.112 30.117 30.300 -0.118 0.000 0.880 21 R HN 0.466 nan 8.270 nan 0.000 0.451 22 E N 0.628 120.776 120.200 -0.087 0.000 2.216 22 E HA -0.055 4.295 4.350 0.001 0.000 0.192 22 E C 1.816 178.397 176.600 -0.032 0.000 0.988 22 E CA 0.647 57.013 56.400 -0.056 0.000 0.834 22 E CB 0.155 29.821 29.700 -0.055 0.000 0.772 22 E HN 0.287 nan 8.360 nan 0.000 0.479 23 L N -0.156 121.043 121.223 -0.041 0.000 2.249 23 L HA 0.107 4.447 4.340 0.001 0.000 0.207 23 L C 1.256 178.127 176.870 0.003 0.000 1.090 23 L CA 0.284 55.123 54.840 -0.001 0.000 0.802 23 L CB 0.227 42.283 42.059 -0.005 0.000 0.947 23 L HN -0.037 nan 8.230 nan 0.000 0.453 24 A N 0.012 122.754 122.820 -0.131 0.000 3.218 24 A HA 0.361 4.682 4.320 0.001 0.000 0.321 24 A C -1.649 175.869 177.584 -0.110 0.000 1.012 24 A CA -0.933 50.958 52.037 -0.243 0.000 0.948 24 A CB -0.202 18.457 19.000 -0.569 0.000 1.050 24 A HN -0.027 nan 8.150 nan 0.000 0.492 25 P HA -0.125 nan 4.420 nan 0.000 0.223 25 P C 0.857 178.135 177.300 -0.037 0.000 1.144 25 P CA 1.693 64.771 63.100 -0.036 0.000 0.783 25 P CB 0.321 32.014 31.700 -0.012 0.000 0.771 26 A N -1.161 121.652 122.820 -0.011 0.000 2.535 26 A HA 0.392 4.712 4.320 0.001 0.000 0.273 26 A C 0.510 178.070 177.584 -0.039 0.000 1.267 26 A CA -0.065 51.965 52.037 -0.013 0.000 0.940 26 A CB 0.083 19.101 19.000 0.029 0.000 1.101 26 A HN 0.075 nan 8.150 nan 0.000 0.521 27 S N 0.285 115.929 115.700 -0.093 0.000 2.526 27 S HA 0.444 4.915 4.470 0.001 0.000 0.293 27 S C -0.333 174.089 174.600 -0.297 0.000 1.092 27 S CA -0.759 57.349 58.200 -0.154 0.000 0.980 27 S CB 1.695 64.843 63.200 -0.087 0.000 1.048 27 S HN 0.436 nan 8.310 nan 0.000 0.483 28 K N 0.930 120.988 120.400 -0.571 0.000 2.138 28 K HA 0.408 4.728 4.320 0.001 0.000 0.251 28 K C -0.686 175.643 176.600 -0.451 0.000 1.015 28 K CA -0.520 55.302 56.287 -0.775 0.000 0.917 28 K CB 0.356 31.802 32.500 -1.756 0.000 1.021 28 K HN 0.352 nan 8.250 nan 0.000 0.485 29 M N 1.554 120.982 119.600 -0.287 0.000 2.205 29 M HA 0.184 4.664 4.480 0.001 0.000 0.344 29 M C -1.355 174.991 176.300 0.077 0.000 1.085 29 M CA -0.510 54.740 55.300 -0.083 0.000 1.001 29 M CB 1.743 34.256 32.600 -0.144 0.000 1.626 29 M HN 0.183 nan 8.290 nan 0.000 0.442 30 V N 4.617 124.597 119.914 0.110 0.000 2.275 30 V HA 0.563 4.683 4.120 0.001 0.000 0.272 30 V C 0.099 176.166 176.094 -0.045 0.000 1.028 30 V CA -1.064 61.269 62.300 0.054 0.000 0.810 30 V CB 0.573 32.410 31.823 0.024 0.000 1.043 30 V HN 0.936 nan 8.190 nan 0.000 0.453 31 A N 5.256 128.001 122.820 -0.125 0.000 2.476 31 A HA 0.447 4.768 4.320 0.001 0.000 0.275 31 A C 0.099 177.731 177.584 0.079 0.000 1.133 31 A CA -0.055 51.941 52.037 -0.068 0.000 0.797 31 A CB 0.004 18.953 19.000 -0.085 0.000 1.081 31 A HN 0.634 nan 8.150 nan 0.000 0.510 32 V N 4.673 124.610 119.914 0.040 0.000 2.405 32 V HA 0.187 4.308 4.120 0.001 0.000 0.264 32 V C 0.937 177.159 176.094 0.214 0.000 1.048 32 V CA 0.478 62.850 62.300 0.121 0.000 0.966 32 V CB 0.880 32.771 31.823 0.114 0.000 1.015 32 V HN 0.955 nan 8.190 nan 0.000 0.477 33 V N 2.537 122.613 119.914 0.269 0.000 2.988 33 V HA 0.317 4.438 4.120 0.001 0.000 0.356 33 V C 0.649 176.900 176.094 0.262 0.000 1.380 33 V CA -0.675 61.808 62.300 0.304 0.000 1.184 33 V CB -0.506 31.442 31.823 0.210 0.000 1.204 33 V HN 0.835 nan 8.190 nan 0.000 0.530 34 K N 0.940 121.509 120.400 0.282 0.000 2.180 34 K HA 0.649 4.970 4.320 0.001 0.000 0.251 34 K C 0.648 177.329 176.600 0.135 0.000 1.014 34 K CA 0.271 56.657 56.287 0.165 0.000 0.913 34 K CB 0.741 33.316 32.500 0.125 0.000 1.008 34 K HN 1.296 nan 8.250 nan 0.000 0.490 35 A N 1.666 124.516 122.820 0.050 0.000 2.667 35 A HA -0.230 4.090 4.320 0.001 0.000 0.298 35 A C 0.353 177.965 177.584 0.046 0.000 1.483 35 A CA 0.992 53.034 52.037 0.008 0.000 0.738 35 A CB -2.473 16.474 19.000 -0.089 0.000 1.067 35 A HN 1.099 nan 8.150 nan 0.000 0.451 36 N N -2.193 116.549 118.700 0.070 0.000 2.740 36 N HA 0.050 4.791 4.740 0.001 0.000 0.248 36 N C 0.524 176.119 175.510 0.142 0.000 1.062 36 N CA 2.427 55.529 53.050 0.087 0.000 0.704 36 N CB -1.531 36.995 38.487 0.064 0.000 0.968 36 N HN 2.418 nan 8.380 nan 0.000 0.547 37 A N -0.376 122.562 122.820 0.197 0.000 2.739 37 A HA -0.215 4.106 4.320 0.001 0.000 0.296 37 A C 0.682 178.390 177.584 0.207 0.000 1.488 37 A CA 1.367 53.571 52.037 0.279 0.000 0.746 37 A CB -2.389 16.776 19.000 0.275 0.000 1.047 37 A HN 1.371 nan 8.150 nan 0.000 0.477 38 Y N -3.219 117.036 120.300 -0.075 0.000 3.929 38 Y HA -0.113 4.437 4.550 0.001 0.000 0.225 38 Y C 1.972 177.853 175.900 -0.032 0.000 1.200 38 Y CA 1.937 59.962 58.100 -0.124 0.000 1.791 38 Y CB -1.701 36.483 38.460 -0.460 0.000 1.561 38 Y HN 2.409 nan 8.280 nan 0.000 0.657 39 G N -1.636 107.218 108.800 0.091 0.000 2.176 39 G HA2 -0.385 3.575 3.960 0.001 0.000 0.253 39 G HA3 -0.385 3.575 3.960 0.001 0.000 0.253 39 G C 0.464 175.309 174.900 -0.093 0.000 0.979 39 G CA 0.571 45.662 45.100 -0.015 0.000 0.641 39 G HN 0.641 nan 8.290 nan 0.000 0.530 40 H N 0.009 119.078 119.070 -0.000 0.000 2.592 40 H HA 0.478 5.034 4.556 0.001 0.000 0.265 40 H C 1.484 176.923 175.328 0.185 0.000 0.955 40 H CA 1.137 57.229 56.048 0.073 0.000 1.175 40 H CB 0.880 30.702 29.762 0.100 0.000 1.433 40 H HN 1.464 nan 8.280 nan 0.000 0.537 41 G N 0.687 109.644 108.800 0.261 0.000 3.373 41 G HA2 -0.171 3.789 3.960 0.001 0.000 0.685 41 G HA3 -0.171 3.789 3.960 0.001 0.000 0.685 41 G C 0.338 175.344 174.900 0.178 0.000 1.166 41 G CA -0.100 45.144 45.100 0.241 0.000 1.063 41 G HN 0.254 nan 8.290 nan 0.000 0.481 42 L N 2.922 124.209 121.223 0.107 0.000 1.963 42 L HA -0.040 4.301 4.340 0.001 0.000 0.220 42 L C 2.662 179.513 176.870 -0.031 0.000 1.076 42 L CA 3.201 58.070 54.840 0.047 0.000 0.772 42 L CB -0.541 41.530 42.059 0.020 0.000 0.892 42 L HN 0.834 nan 8.230 nan 0.000 0.435 43 L N -0.688 120.508 121.223 -0.044 0.000 2.056 43 L HA -0.124 4.216 4.340 0.001 0.000 0.207 43 L C 2.475 179.271 176.870 -0.122 0.000 1.078 43 L CA 1.601 56.380 54.840 -0.101 0.000 0.749 43 L CB -0.844 41.170 42.059 -0.074 0.000 0.901 43 L HN 0.324 nan 8.230 nan 0.000 0.433 44 E N -0.824 119.304 120.200 -0.120 0.000 2.110 44 E HA -0.159 4.192 4.350 0.001 0.000 0.193 44 E C 2.117 178.662 176.600 -0.092 0.000 0.988 44 E CA 1.648 57.898 56.400 -0.249 0.000 0.804 44 E CB -0.561 28.733 29.700 -0.677 0.000 0.745 44 E HN 0.482 nan 8.360 nan 0.000 0.458 45 T N 1.027 115.610 114.554 0.048 0.000 2.867 45 T HA -0.056 4.294 4.350 0.001 0.000 0.268 45 T C 1.863 176.592 174.700 0.049 0.000 1.057 45 T CA 1.236 63.411 62.100 0.125 0.000 1.136 45 T CB -0.078 68.931 68.868 0.235 0.000 0.874 45 T HN 0.261 nan 8.240 nan 0.000 0.466 46 A N 1.888 124.633 122.820 -0.124 0.000 1.872 46 A HA -0.029 4.291 4.320 0.001 0.000 0.214 46 A C 2.324 179.866 177.584 -0.071 0.000 1.187 46 A CA 0.921 52.734 52.037 -0.374 0.000 0.614 46 A CB -0.378 18.110 19.000 -0.853 0.000 0.826 46 A HN 0.356 nan 8.150 nan 0.000 0.442 47 R N -0.613 119.837 120.500 -0.083 0.000 2.241 47 R HA -0.060 4.281 4.340 0.001 0.000 0.224 47 R C 1.505 177.815 176.300 0.016 0.000 1.101 47 R CA 1.518 57.600 56.100 -0.030 0.000 0.995 47 R CB -0.491 29.764 30.300 -0.075 0.000 0.870 47 R HN 0.480 nan 8.270 nan 0.000 0.463 48 T N 0.594 115.167 114.554 0.032 0.000 3.067 48 T HA 0.134 4.484 4.350 0.001 0.000 0.261 48 T C 0.935 175.684 174.700 0.082 0.000 1.110 48 T CA 0.620 62.753 62.100 0.054 0.000 1.113 48 T CB 0.232 69.143 68.868 0.073 0.000 0.917 48 T HN 0.094 nan 8.240 nan 0.000 0.499 49 L N 2.325 123.632 121.223 0.140 0.000 2.892 49 L HA 0.258 4.599 4.340 0.001 0.000 0.251 49 L C -1.652 175.328 176.870 0.183 0.000 1.339 49 L CA -1.397 53.531 54.840 0.147 0.000 0.900 49 L CB 0.971 43.129 42.059 0.165 0.000 1.246 49 L HN -0.073 nan 8.230 nan 0.000 0.524 50 P HA -0.142 nan 4.420 nan 0.000 0.236 50 P C 0.639 177.970 177.300 0.052 0.000 1.172 50 P CA 0.958 64.130 63.100 0.120 0.000 0.759 50 P CB 0.390 32.137 31.700 0.078 0.000 0.843 51 D N -0.159 120.249 120.400 0.014 0.000 2.354 51 D HA 0.119 4.760 4.640 0.001 0.000 0.209 51 D C 0.592 176.838 176.300 -0.089 0.000 1.015 51 D CA -0.090 53.892 54.000 -0.031 0.000 0.867 51 D CB -0.173 40.606 40.800 -0.034 0.000 0.933 51 D HN -0.006 nan 8.370 nan 0.000 0.520 52 A N 0.499 123.227 122.820 -0.154 0.000 2.477 52 A HA 0.060 4.381 4.320 0.001 0.000 0.246 52 A C 1.090 178.516 177.584 -0.262 0.000 1.078 52 A CA -0.079 51.776 52.037 -0.304 0.000 0.770 52 A CB 0.306 18.910 19.000 -0.660 0.000 1.011 52 A HN 0.204 nan 8.150 nan 0.000 0.494 53 D N 0.859 121.164 120.400 -0.159 0.000 2.178 53 D HA 0.167 4.807 4.640 0.001 0.000 0.202 53 D C 0.800 177.147 176.300 0.079 0.000 0.974 53 D CA 1.962 55.965 54.000 0.004 0.000 0.841 53 D CB 0.154 40.957 40.800 0.004 0.000 0.953 53 D HN 0.756 nan 8.370 nan 0.000 0.478 54 A N -0.614 122.151 122.820 -0.092 0.000 2.564 54 A HA 0.578 4.899 4.320 0.001 0.000 0.291 54 A C -1.872 175.451 177.584 -0.435 0.000 1.102 54 A CA -0.723 51.219 52.037 -0.157 0.000 0.660 54 A CB 0.727 19.734 19.000 0.011 0.000 1.283 54 A HN -0.013 nan 8.150 nan 0.000 0.430 55 F N -0.034 119.917 119.950 0.001 0.000 2.540 55 F HA 0.623 5.151 4.527 0.001 0.000 0.317 55 F C 0.863 176.631 175.800 -0.054 0.000 1.104 55 F CA -0.206 57.785 58.000 -0.015 0.000 0.913 55 F CB 2.768 41.762 39.000 -0.010 0.000 1.170 55 F HN 0.818 nan 8.300 nan 0.000 0.450 56 G N 1.607 110.494 108.800 0.144 0.000 2.379 56 G HA2 0.644 4.605 3.960 0.001 0.000 0.327 56 G HA3 0.644 4.605 3.960 0.001 0.000 0.327 56 G C -1.294 173.642 174.900 0.060 0.000 1.145 56 G CA -0.755 44.367 45.100 0.038 0.000 0.905 56 G HN 0.696 nan 8.290 nan 0.000 0.466 57 V N -0.848 119.064 119.914 -0.002 0.000 3.130 57 V HA 0.846 4.967 4.120 0.001 0.000 0.310 57 V C 0.788 176.871 176.094 -0.018 0.000 1.158 57 V CA -0.253 62.044 62.300 -0.005 0.000 1.029 57 V CB 1.331 33.115 31.823 -0.065 0.000 1.057 57 V HN 1.010 nan 8.190 nan 0.000 0.436 58 A N 1.403 124.228 122.820 0.008 0.000 1.935 58 A HA 0.448 4.768 4.320 0.001 0.000 0.214 58 A C 1.226 178.826 177.584 0.026 0.000 1.178 58 A CA 0.818 52.874 52.037 0.031 0.000 0.640 58 A CB -0.111 18.922 19.000 0.054 0.000 0.825 58 A HN 0.857 nan 8.150 nan 0.000 0.447 59 R N -2.257 118.232 120.500 -0.019 0.000 2.808 59 R HA 0.514 4.854 4.340 0.001 0.000 0.272 59 R C 0.538 176.748 176.300 -0.150 0.000 0.995 59 R CA -0.429 55.630 56.100 -0.069 0.000 0.917 59 R CB 1.372 31.717 30.300 0.074 0.000 1.217 59 R HN 0.210 nan 8.270 nan 0.000 0.471 60 L N 1.133 122.229 121.223 -0.212 0.000 2.095 60 L HA 0.081 4.421 4.340 0.001 0.000 0.204 60 L C 0.990 177.783 176.870 -0.129 0.000 1.080 60 L CA 1.478 56.195 54.840 -0.205 0.000 0.759 60 L CB -0.222 41.739 42.059 -0.164 0.000 0.914 60 L HN 0.724 nan 8.230 nan 0.000 0.439 61 E N 0.709 120.880 120.200 -0.048 0.000 2.549 61 E HA -0.401 3.950 4.350 0.001 0.000 0.249 61 E C 1.924 178.504 176.600 -0.033 0.000 1.084 61 E CA 2.820 59.212 56.400 -0.013 0.000 1.243 61 E CB -0.703 29.005 29.700 0.014 0.000 1.105 61 E HN 0.735 nan 8.360 nan 0.000 0.477 62 E N -0.120 120.044 120.200 -0.059 0.000 2.106 62 E HA -0.102 4.248 4.350 0.001 0.000 0.192 62 E C 2.164 178.695 176.600 -0.115 0.000 0.984 62 E CA 0.825 57.187 56.400 -0.062 0.000 0.806 62 E CB -0.173 29.499 29.700 -0.048 0.000 0.750 62 E HN 0.375 nan 8.360 nan 0.000 0.458 63 A N 1.389 124.069 122.820 -0.234 0.000 1.873 63 A HA -0.135 4.185 4.320 0.001 0.000 0.215 63 A C 2.211 179.696 177.584 -0.166 0.000 1.186 63 A CA 0.972 52.754 52.037 -0.425 0.000 0.616 63 A CB -0.634 17.717 19.000 -1.082 0.000 0.823 63 A HN 0.118 nan 8.150 nan 0.000 0.442 64 L N -1.171 120.041 121.223 -0.020 0.000 2.083 64 L HA -0.159 4.181 4.340 0.001 0.000 0.209 64 L C 2.770 179.702 176.870 0.103 0.000 1.083 64 L CA 1.634 56.591 54.840 0.194 0.000 0.752 64 L CB -0.382 41.767 42.059 0.151 0.000 0.899 64 L HN 0.437 nan 8.230 nan 0.000 0.433 65 R N 0.265 120.785 120.500 0.033 0.000 2.115 65 R HA -0.128 4.212 4.340 0.001 0.000 0.230 65 R C 2.259 178.561 176.300 0.004 0.000 1.111 65 R CA 1.045 57.155 56.100 0.016 0.000 0.976 65 R CB -0.057 30.242 30.300 -0.001 0.000 0.870 65 R HN 0.316 nan 8.270 nan 0.000 0.445 66 L N 0.034 121.250 121.223 -0.011 0.000 2.027 66 L HA -0.123 4.217 4.340 0.001 0.000 0.206 66 L C 2.583 179.468 176.870 0.025 0.000 1.074 66 L CA 0.973 55.790 54.840 -0.038 0.000 0.745 66 L CB -0.374 41.632 42.059 -0.088 0.000 0.898 66 L HN 0.124 nan 8.230 nan 0.000 0.433 67 R N 0.247 120.815 120.500 0.113 0.000 2.096 67 R HA -0.109 4.231 4.340 0.001 0.000 0.235 67 R C 2.259 178.598 176.300 0.065 0.000 1.127 67 R CA 1.438 57.613 56.100 0.124 0.000 0.968 67 R CB -0.875 29.541 30.300 0.193 0.000 0.861 67 R HN 0.355 nan 8.270 nan 0.000 0.440 68 A N 0.380 123.234 122.820 0.056 0.000 1.972 68 A HA -0.058 4.263 4.320 0.001 0.000 0.219 68 A C 2.213 179.806 177.584 0.015 0.000 1.169 68 A CA 1.727 53.784 52.037 0.033 0.000 0.635 68 A CB -0.735 18.283 19.000 0.031 0.000 0.810 68 A HN 0.419 nan 8.150 nan 0.000 0.446 69 G N -2.205 106.597 108.800 0.004 0.000 2.920 69 G HA2 0.363 4.323 3.960 0.001 0.000 0.208 69 G HA3 0.363 4.323 3.960 0.001 0.000 0.208 69 G C 1.083 175.975 174.900 -0.013 0.000 1.159 69 G CA 0.555 45.646 45.100 -0.014 0.000 0.784 69 G HN 1.656 nan 8.290 nan 0.000 0.535 70 G N -0.572 108.229 108.800 0.002 0.000 2.159 70 G HA2 -0.233 3.728 3.960 0.001 0.000 0.227 70 G HA3 -0.233 3.728 3.960 0.001 0.000 0.227 70 G C 0.129 175.037 174.900 0.013 0.000 0.986 70 G CA -0.159 44.946 45.100 0.007 0.000 0.651 70 G HN 0.288 nan 8.290 nan 0.000 0.523 71 I N 2.043 122.618 120.570 0.008 0.000 2.471 71 I HA 0.359 4.530 4.170 0.001 0.000 0.286 71 I C 1.685 177.850 176.117 0.080 0.000 1.079 71 I CA 1.023 62.336 61.300 0.022 0.000 1.398 71 I CB 1.435 39.396 38.000 -0.066 0.000 1.403 71 I HN 0.108 nan 8.210 nan 0.000 0.530 72 T N 3.669 118.283 114.554 0.099 0.000 3.037 72 T HA 0.125 4.475 4.350 0.001 0.000 0.251 72 T C 0.941 175.716 174.700 0.125 0.000 1.079 72 T CA -0.150 62.006 62.100 0.093 0.000 1.067 72 T CB -0.057 68.844 68.868 0.056 0.000 0.948 72 T HN 0.242 nan 8.240 nan 0.000 0.496 73 K N 2.458 122.974 120.400 0.193 0.000 2.455 73 K HA 0.165 4.486 4.320 0.001 0.000 0.269 73 K C -2.647 174.057 176.600 0.173 0.000 0.972 73 K CA -1.388 55.017 56.287 0.197 0.000 0.938 73 K CB -0.270 32.409 32.500 0.299 0.000 0.931 73 K HN 0.059 nan 8.250 nan 0.000 0.507 74 P HA 0.072 nan 4.420 nan 0.000 0.271 74 P C -1.102 176.189 177.300 -0.015 0.000 1.216 74 P CA -0.226 62.819 63.100 -0.092 0.000 0.776 74 P CB 0.764 32.287 31.700 -0.296 0.000 0.881 75 V N 4.407 124.330 119.914 0.015 0.000 2.487 75 V HA 0.301 4.422 4.120 0.001 0.000 0.298 75 V C -0.221 175.843 176.094 -0.051 0.000 1.028 75 V CA -0.713 61.604 62.300 0.029 0.000 0.860 75 V CB 1.714 33.526 31.823 -0.019 0.000 0.991 75 V HN 0.339 nan 8.190 nan 0.000 0.427 76 L N 6.316 127.502 121.223 -0.062 0.000 2.257 76 L HA 0.512 4.853 4.340 0.001 0.000 0.290 76 L C -0.309 176.516 176.870 -0.075 0.000 1.044 76 L CA 0.099 54.905 54.840 -0.057 0.000 0.810 76 L CB 0.893 42.852 42.059 -0.166 0.000 1.193 76 L HN 0.559 nan 8.230 nan 0.000 0.425 77 L N 7.079 128.280 121.223 -0.036 0.000 2.385 77 L HA 0.115 4.455 4.340 0.001 0.000 0.285 77 L C 1.255 178.114 176.870 -0.019 0.000 1.125 77 L CA -0.151 54.655 54.840 -0.056 0.000 0.890 77 L CB 0.276 42.319 42.059 -0.028 0.000 1.251 77 L HN 0.793 nan 8.230 nan 0.000 0.445 78 L N 1.917 123.112 121.223 -0.047 0.000 2.187 78 L HA -0.177 4.163 4.340 0.001 0.000 0.213 78 L C 1.630 178.515 176.870 0.026 0.000 1.100 78 L CA 1.465 56.276 54.840 -0.049 0.000 0.765 78 L CB -0.177 41.834 42.059 -0.081 0.000 0.904 78 L HN 0.664 nan 8.230 nan 0.000 0.437 79 E N -0.812 119.436 120.200 0.080 0.000 2.498 79 E HA 0.254 4.604 4.350 0.001 0.000 0.203 79 E C 0.968 177.728 176.600 0.267 0.000 1.013 79 E CA 0.308 56.841 56.400 0.221 0.000 0.927 79 E CB 0.658 30.551 29.700 0.320 0.000 1.012 79 E HN 0.417 nan 8.360 nan 0.000 0.482 80 G N 1.943 110.800 108.800 0.095 0.000 2.632 80 G HA2 -0.277 3.684 3.960 0.001 0.000 0.224 80 G HA3 -0.277 3.684 3.960 0.001 0.000 0.224 80 G C -0.380 174.466 174.900 -0.089 0.000 1.341 80 G CA -0.262 44.853 45.100 0.024 0.000 0.880 80 G HN 0.260 nan 8.290 nan 0.000 0.566 81 F N -1.917 117.945 119.950 -0.147 0.000 2.458 81 F HA 0.806 5.334 4.527 0.001 0.000 0.330 81 F C 0.618 176.394 175.800 -0.039 0.000 1.082 81 F CA -1.467 56.387 58.000 -0.242 0.000 0.995 81 F CB 1.029 39.969 39.000 -0.099 0.000 1.170 81 F HN 0.199 nan 8.300 nan 0.000 0.478 82 F N -0.277 119.748 119.950 0.125 0.000 2.749 82 F HA 0.244 4.771 4.527 0.001 0.000 0.300 82 F C 0.380 176.236 175.800 0.092 0.000 1.103 82 F CA -0.352 57.675 58.000 0.044 0.000 1.342 82 F CB -0.196 38.836 39.000 0.054 0.000 1.098 82 F HN 0.526 nan 8.300 nan 0.000 0.586 83 D N -0.670 119.940 120.400 0.350 0.000 2.934 83 D HA 0.422 5.063 4.640 0.001 0.000 0.230 83 D C 0.698 177.209 176.300 0.353 0.000 1.204 83 D CA -0.064 54.102 54.000 0.277 0.000 0.873 83 D CB 2.531 43.445 40.800 0.191 0.000 1.645 83 D HN -0.013 nan 8.370 nan 0.000 0.502 84 A N 3.706 126.693 122.820 0.279 0.000 2.019 84 A HA -0.143 4.177 4.320 0.001 0.000 0.219 84 A C 1.720 179.347 177.584 0.072 0.000 1.164 84 A CA 1.041 53.217 52.037 0.231 0.000 0.644 84 A CB -0.165 18.933 19.000 0.165 0.000 0.805 84 A HN 0.614 nan 8.150 nan 0.000 0.449 85 R N -0.173 120.369 120.500 0.070 0.000 2.339 85 R HA -0.016 4.324 4.340 0.001 0.000 0.199 85 R C 0.339 176.635 176.300 -0.006 0.000 1.018 85 R CA 0.808 56.921 56.100 0.022 0.000 1.036 85 R CB -0.080 30.241 30.300 0.034 0.000 0.899 85 R HN 0.437 nan 8.270 nan 0.000 0.473 86 D N 0.557 120.952 120.400 -0.010 0.000 2.305 86 D HA -0.003 4.637 4.640 0.001 0.000 0.206 86 D C 1.845 178.042 176.300 -0.171 0.000 0.974 86 D CA 0.372 54.343 54.000 -0.047 0.000 0.871 86 D CB 0.152 40.963 40.800 0.019 0.000 0.947 86 D HN 0.155 nan 8.370 nan 0.000 0.516 87 L N 1.023 122.063 121.223 -0.304 0.000 2.051 87 L HA -0.176 4.165 4.340 0.001 0.000 0.214 87 L C -0.460 176.273 176.870 -0.228 0.000 1.076 87 L CA 1.576 56.186 54.840 -0.383 0.000 0.758 87 L CB -1.457 40.371 42.059 -0.385 0.000 0.890 87 L HN 0.054 nan 8.230 nan 0.000 0.433 88 P HA -0.170 nan 4.420 nan 0.000 0.216 88 P C 1.766 178.981 177.300 -0.142 0.000 1.153 88 P CA 1.624 64.645 63.100 -0.132 0.000 0.848 88 P CB -0.023 31.621 31.700 -0.093 0.000 0.787 89 T N -1.672 112.811 114.554 -0.118 0.000 2.857 89 T HA -0.054 4.297 4.350 0.001 0.000 0.266 89 T C 1.728 176.314 174.700 -0.190 0.000 1.048 89 T CA 0.844 62.871 62.100 -0.122 0.000 1.139 89 T CB -0.831 68.011 68.868 -0.043 0.000 0.874 89 T HN -0.102 nan 8.240 nan 0.000 0.455 90 I N 1.022 121.517 120.570 -0.125 0.000 2.315 90 I HA -0.107 4.063 4.170 0.001 0.000 0.248 90 I C 2.848 178.839 176.117 -0.211 0.000 1.117 90 I CA 1.282 62.538 61.300 -0.073 0.000 1.404 90 I CB -0.452 37.536 38.000 -0.021 0.000 1.071 90 I HN 0.324 nan 8.210 nan 0.000 0.419 91 S N 0.757 116.319 115.700 -0.231 0.000 2.355 91 S HA -0.126 4.345 4.470 0.001 0.000 0.222 91 S C 2.232 176.570 174.600 -0.435 0.000 1.031 91 S CA 1.323 59.364 58.200 -0.265 0.000 0.993 91 S CB -0.170 62.904 63.200 -0.210 0.000 0.859 91 S HN 0.437 nan 8.310 nan 0.000 0.453 92 A N 0.922 123.515 122.820 -0.379 0.000 1.930 92 A HA -0.015 4.305 4.320 0.001 0.000 0.217 92 A C 2.152 179.440 177.584 -0.493 0.000 1.175 92 A CA 1.222 53.021 52.037 -0.398 0.000 0.627 92 A CB -0.521 18.342 19.000 -0.228 0.000 0.815 92 A HN 0.596 nan 8.150 nan 0.000 0.443 93 Q N -1.024 118.442 119.800 -0.556 0.000 2.451 93 Q HA -0.007 4.333 4.340 0.001 0.000 0.206 93 Q C -0.620 175.056 176.000 -0.540 0.000 0.947 93 Q CA 0.545 55.934 55.803 -0.691 0.000 0.937 93 Q CB -0.209 27.644 28.738 -1.476 0.000 1.025 93 Q HN 0.878 nan 8.270 nan 0.000 0.511 94 H N -1.341 117.527 119.070 -0.337 0.000 2.756 94 H HA -0.160 4.397 4.556 0.001 0.000 0.315 94 H C -0.928 174.458 175.328 0.097 0.000 1.210 94 H CA 0.371 56.377 56.048 -0.071 0.000 1.150 94 H CB -2.562 27.193 29.762 -0.013 0.000 1.463 94 H HN 0.204 nan 8.280 nan 0.000 0.427 95 F N 0.373 120.400 119.950 0.130 0.000 2.394 95 F HA 0.296 4.824 4.527 0.001 0.000 0.340 95 F C 1.402 177.359 175.800 0.261 0.000 1.105 95 F CA -0.799 57.271 58.000 0.118 0.000 1.124 95 F CB 0.865 39.894 39.000 0.047 0.000 1.145 95 F HN 0.264 nan 8.300 nan 0.000 0.505 96 H N 0.826 120.061 119.070 0.275 0.000 2.481 96 H HA 0.322 4.879 4.556 0.001 0.000 0.339 96 H C -0.220 175.230 175.328 0.204 0.000 1.131 96 H CA -0.692 55.486 56.048 0.217 0.000 1.301 96 H CB 2.150 32.053 29.762 0.236 0.000 1.476 96 H HN 0.455 nan 8.280 nan 0.000 0.529 97 T N 0.750 115.510 114.554 0.342 0.000 2.906 97 T HA 0.588 4.939 4.350 0.001 0.000 0.295 97 T C -0.866 174.015 174.700 0.301 0.000 1.075 97 T CA -0.593 61.678 62.100 0.283 0.000 1.005 97 T CB 1.210 70.263 68.868 0.309 0.000 1.136 97 T HN 0.715 nan 8.240 nan 0.000 0.498 98 A N 1.875 124.833 122.820 0.231 0.000 2.279 98 A HA 0.780 5.101 4.320 0.001 0.000 0.303 98 A C -0.882 176.803 177.584 0.170 0.000 1.108 98 A CA -0.485 51.687 52.037 0.226 0.000 0.830 98 A CB 0.826 19.928 19.000 0.170 0.000 1.106 98 A HN 0.744 nan 8.150 nan 0.000 0.493 99 V N 2.117 122.134 119.914 0.171 0.000 2.488 99 V HA 0.324 4.445 4.120 0.001 0.000 0.293 99 V C -0.134 176.028 176.094 0.114 0.000 1.027 99 V CA -0.164 62.201 62.300 0.109 0.000 0.862 99 V CB 1.027 33.004 31.823 0.257 0.000 1.008 99 V HN 1.163 nan 8.190 nan 0.000 0.428 100 H N 2.012 121.113 119.070 0.052 0.000 3.046 100 H HA 0.382 4.938 4.556 0.001 0.000 0.262 100 H C 0.347 175.614 175.328 -0.100 0.000 1.044 100 H CA 0.035 56.025 56.048 -0.096 0.000 1.209 100 H CB 0.312 30.032 29.762 -0.071 0.000 1.507 100 H HN 0.607 nan 8.280 nan 0.000 0.507 101 N N -0.521 118.215 118.700 0.061 0.000 2.629 101 N HA 0.101 4.842 4.740 0.001 0.000 0.279 101 N C 0.753 176.451 175.510 0.313 0.000 1.344 101 N CA -0.629 52.541 53.050 0.200 0.000 0.789 101 N CB 1.486 40.062 38.487 0.150 0.000 1.508 101 N HN 0.004 nan 8.380 nan 0.000 0.516 102 E N 0.147 120.496 120.200 0.249 0.000 2.077 102 E HA -0.187 4.164 4.350 0.001 0.000 0.193 102 E C 0.893 177.524 176.600 0.052 0.000 0.989 102 E CA 1.745 58.234 56.400 0.150 0.000 0.800 102 E CB -0.141 29.624 29.700 0.109 0.000 0.746 102 E HN 0.678 nan 8.360 nan 0.000 0.452 103 E N 0.350 120.571 120.200 0.035 0.000 2.058 103 E HA -0.223 4.127 4.350 0.001 0.000 0.194 103 E C 2.247 178.842 176.600 -0.007 0.000 0.997 103 E CA 1.821 58.227 56.400 0.011 0.000 0.801 103 E CB -0.190 29.511 29.700 0.002 0.000 0.746 103 E HN 0.409 nan 8.360 nan 0.000 0.450 104 Q N -0.206 119.522 119.800 -0.121 0.000 2.050 104 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 104 Q C 2.265 178.317 176.000 0.088 0.000 0.980 104 Q CA 1.087 56.768 55.803 -0.202 0.000 0.840 104 Q CB -0.216 28.182 28.738 -0.567 0.000 0.898 104 Q HN 0.206 nan 8.270 nan 0.000 0.424 105 L N 0.652 121.872 121.223 -0.004 0.000 2.083 105 L HA -0.090 4.251 4.340 0.001 0.000 0.209 105 L C 2.093 178.918 176.870 -0.075 0.000 1.083 105 L CA 2.072 56.840 54.840 -0.120 0.000 0.752 105 L CB -0.725 41.049 42.059 -0.475 0.000 0.899 105 L HN 0.118 nan 8.230 nan 0.000 0.433 106 A N -0.623 122.175 122.820 -0.036 0.000 1.929 106 A HA 0.062 4.383 4.320 0.001 0.000 0.216 106 A C 2.468 180.067 177.584 0.024 0.000 1.176 106 A CA 1.302 53.330 52.037 -0.016 0.000 0.628 106 A CB -1.057 17.940 19.000 -0.006 0.000 0.816 106 A HN 0.549 nan 8.150 nan 0.000 0.444 107 A N 0.008 122.878 122.820 0.084 0.000 1.940 107 A HA -0.188 4.133 4.320 0.001 0.000 0.221 107 A C 2.087 179.716 177.584 0.075 0.000 1.190 107 A CA 1.849 53.967 52.037 0.135 0.000 0.647 107 A CB -0.611 18.593 19.000 0.342 0.000 0.821 107 A HN 0.493 nan 8.150 nan 0.000 0.457 108 L N -1.327 119.940 121.223 0.074 0.000 2.375 108 L HA -0.038 4.303 4.340 0.001 0.000 0.215 108 L C 2.312 179.160 176.870 -0.036 0.000 1.108 108 L CA 0.694 55.539 54.840 0.009 0.000 0.830 108 L CB -0.350 41.726 42.059 0.028 0.000 0.959 108 L HN 0.491 nan 8.230 nan 0.000 0.457 109 E N 0.497 120.674 120.200 -0.039 0.000 2.158 109 E HA -0.151 4.199 4.350 0.001 0.000 0.191 109 E C 1.181 177.757 176.600 -0.040 0.000 0.982 109 E CA 0.982 57.350 56.400 -0.053 0.000 0.823 109 E CB 0.227 29.890 29.700 -0.062 0.000 0.766 109 E HN 0.582 nan 8.360 nan 0.000 0.468 110 E N 0.523 120.707 120.200 -0.027 0.000 2.583 110 E HA 0.326 4.677 4.350 0.001 0.000 0.213 110 E C 0.332 176.917 176.600 -0.026 0.000 0.989 110 E CA -0.243 56.142 56.400 -0.024 0.000 0.991 110 E CB 0.638 30.329 29.700 -0.015 0.000 1.040 110 E HN -0.009 nan 8.360 nan 0.000 0.481 111 A N 1.804 124.604 122.820 -0.034 0.000 2.327 111 A HA 0.415 4.736 4.320 0.001 0.000 0.255 111 A C 0.302 177.855 177.584 -0.050 0.000 1.099 111 A CA -0.104 51.906 52.037 -0.045 0.000 0.801 111 A CB 0.502 19.461 19.000 -0.069 0.000 1.062 111 A HN 0.280 nan 8.150 nan 0.000 0.496 112 S N 0.299 115.967 115.700 -0.053 0.000 2.774 112 S HA 0.657 5.127 4.470 0.001 0.000 0.297 112 S C -0.810 173.753 174.600 -0.062 0.000 1.143 112 S CA -0.548 57.621 58.200 -0.051 0.000 1.090 112 S CB 0.165 63.340 63.200 -0.041 0.000 1.019 112 S HN 0.554 nan 8.310 nan 0.000 0.482 113 L N 2.120 123.301 121.223 -0.071 0.000 2.354 113 L HA 0.555 4.896 4.340 0.001 0.000 0.269 113 L C 0.216 177.042 176.870 -0.074 0.000 1.005 113 L CA -1.047 53.743 54.840 -0.084 0.000 0.819 113 L CB 1.508 43.504 42.059 -0.105 0.000 1.311 113 L HN 0.441 nan 8.230 nan 0.000 0.423 114 D N 0.542 120.895 120.400 -0.077 0.000 2.264 114 D HA -0.031 4.610 4.640 0.001 0.000 0.208 114 D C 0.010 176.271 176.300 -0.064 0.000 0.966 114 D CA 1.279 55.241 54.000 -0.064 0.000 0.864 114 D CB 0.433 41.196 40.800 -0.062 0.000 0.933 114 D HN 0.548 nan 8.370 nan 0.000 0.499 115 E N -0.101 120.048 120.200 -0.086 0.000 2.340 115 E HA 0.310 4.661 4.350 0.001 0.000 0.273 115 E C -2.524 174.022 176.600 -0.089 0.000 0.891 115 E CA -1.888 54.465 56.400 -0.078 0.000 0.757 115 E CB 3.102 32.747 29.700 -0.090 0.000 1.231 115 E HN -0.098 nan 8.360 nan 0.000 0.439 116 P HA 0.097 nan 4.420 nan 0.000 0.274 116 P C -0.592 176.658 177.300 -0.084 0.000 1.256 116 P CA -0.419 62.633 63.100 -0.080 0.000 0.795 116 P CB 0.801 32.458 31.700 -0.072 0.000 1.038 117 V N -2.992 116.869 119.914 -0.088 0.000 2.628 117 V HA 0.507 4.628 4.120 0.001 0.000 0.306 117 V C -0.016 176.019 176.094 -0.098 0.000 1.045 117 V CA -0.608 61.647 62.300 -0.075 0.000 0.905 117 V CB 1.210 32.993 31.823 -0.066 0.000 0.997 117 V HN 0.425 nan 8.190 nan 0.000 0.436 118 T N 3.842 118.304 114.554 -0.154 0.000 2.851 118 T HA 0.532 4.882 4.350 0.001 0.000 0.298 118 T C -0.150 174.460 174.700 -0.150 0.000 0.977 118 T CA 0.141 62.059 62.100 -0.302 0.000 1.126 118 T CB 0.898 69.292 68.868 -0.790 0.000 0.916 118 T HN 0.705 nan 8.240 nan 0.000 0.529 119 V N 3.701 123.521 119.914 -0.155 0.000 2.864 119 V HA 0.538 4.658 4.120 0.001 0.000 0.314 119 V C -1.229 174.809 176.094 -0.093 0.000 1.073 119 V CA -1.007 61.287 62.300 -0.009 0.000 0.956 119 V CB 2.229 34.061 31.823 0.016 0.000 1.023 119 V HN 0.917 nan 8.190 nan 0.000 0.435 120 W N 3.945 125.267 121.300 0.036 0.000 2.463 120 W HA 0.625 5.286 4.660 0.001 0.000 0.316 120 W C 0.260 176.842 176.519 0.104 0.000 1.004 120 W CA -0.357 57.020 57.345 0.054 0.000 1.309 120 W CB 1.611 31.087 29.460 0.026 0.000 1.288 120 W HN 0.489 nan 8.180 nan 0.000 0.423 124 D N 2.197 122.523 120.400 -0.124 0.000 2.352 124 D HA 0.389 5.030 4.640 0.001 0.000 0.245 124 D C 0.820 177.054 176.300 -0.110 0.000 1.224 124 D CA 0.675 54.610 54.000 -0.109 0.000 0.879 124 D CB 1.146 41.897 40.800 -0.082 0.000 1.057 124 D HN 0.652 nan 8.370 nan 0.000 0.491 125 T N 0.407 114.900 114.554 -0.102 0.000 3.092 125 T HA 0.450 4.801 4.350 0.001 0.000 0.258 125 T C 1.194 175.815 174.700 -0.132 0.000 1.031 125 T CA 0.134 62.197 62.100 -0.061 0.000 0.925 125 T CB 0.561 69.455 68.868 0.043 0.000 1.036 125 T HN 0.455 nan 8.240 nan 0.000 0.544 126 G N 1.120 109.726 108.800 -0.324 0.000 3.465 126 G HA2 -0.122 3.839 3.960 0.001 0.000 0.219 126 G HA3 -0.122 3.839 3.960 0.001 0.000 0.219 126 G C 0.700 175.256 174.900 -0.573 0.000 0.984 126 G CA 0.213 45.039 45.100 -0.456 0.000 0.864 126 G HN 0.326 nan 8.290 nan 0.000 0.485 127 M N 0.826 120.210 119.600 -0.360 0.000 2.229 127 M HA 0.174 4.655 4.480 0.001 0.000 0.264 127 M C 1.181 177.385 176.300 -0.160 0.000 1.063 127 M CA 1.864 57.041 55.300 -0.206 0.000 1.114 127 M CB -0.444 32.091 32.600 -0.108 0.000 1.387 127 M HN 0.345 nan 8.290 nan 0.000 0.420 128 H N -0.434 118.613 119.070 -0.039 0.000 2.770 128 H HA -0.213 4.343 4.556 0.001 0.000 0.309 128 H C 0.960 176.253 175.328 -0.058 0.000 1.206 128 H CA 1.304 57.323 56.048 -0.049 0.000 1.147 128 H CB -1.646 28.091 29.762 -0.041 0.000 1.422 128 H HN 0.608 nan 8.280 nan 0.000 0.420 129 R N -0.412 120.084 120.500 -0.006 0.000 2.055 129 R HA 0.406 4.747 4.340 0.001 0.000 0.190 129 R C 0.300 176.539 176.300 -0.102 0.000 1.443 129 R CA 0.141 56.216 56.100 -0.042 0.000 1.188 129 R CB 0.866 31.141 30.300 -0.042 0.000 1.068 129 R HN 0.128 nan 8.270 nan 0.000 0.475 130 L N 0.082 121.221 121.223 -0.140 0.000 2.323 130 L HA 0.629 4.969 4.340 0.001 0.000 0.265 130 L C -0.580 176.188 176.870 -0.170 0.000 1.012 130 L CA -0.452 54.232 54.840 -0.261 0.000 0.820 130 L CB 2.287 44.123 42.059 -0.371 0.000 1.334 130 L HN 0.731 nan 8.230 nan 0.000 0.427 131 G N 0.460 109.165 108.800 -0.158 0.000 2.484 131 G HA2 0.006 3.966 3.960 0.001 0.000 0.685 131 G HA3 0.006 3.966 3.960 0.001 0.000 0.685 131 G C -1.433 173.378 174.900 -0.149 0.000 1.294 131 G CA -1.048 43.992 45.100 -0.099 0.000 0.879 131 G HN 0.376 nan 8.290 nan 0.000 0.646 132 V N 1.890 121.647 119.914 -0.262 0.000 2.530 132 V HA 0.412 4.533 4.120 0.001 0.000 0.282 132 V C 1.328 177.284 176.094 -0.230 0.000 1.048 132 V CA -0.341 61.753 62.300 -0.343 0.000 0.997 132 V CB 1.130 32.559 31.823 -0.656 0.000 0.987 132 V HN 0.753 nan 8.190 nan 0.000 0.477 133 R N 4.897 125.311 120.500 -0.142 0.000 2.594 133 R HA 0.156 4.496 4.340 0.001 0.000 0.272 133 R C -1.531 174.699 176.300 -0.117 0.000 1.074 133 R CA -1.277 54.772 56.100 -0.085 0.000 1.105 133 R CB 0.154 30.439 30.300 -0.024 0.000 1.008 133 R HN 0.449 nan 8.270 nan 0.000 0.472 134 P HA -0.245 nan 4.420 nan 0.000 0.218 134 P C 0.280 177.553 177.300 -0.046 0.000 1.154 134 P CA 1.501 64.541 63.100 -0.100 0.000 0.872 134 P CB 0.174 31.853 31.700 -0.035 0.000 0.790 135 E N -1.520 118.671 120.200 -0.015 0.000 2.511 135 E HA -0.099 4.251 4.350 0.001 0.000 0.196 135 E C 1.200 177.816 176.600 0.027 0.000 1.066 135 E CA 0.570 56.978 56.400 0.013 0.000 0.871 135 E CB 0.006 29.714 29.700 0.014 0.000 0.863 135 E HN 0.302 nan 8.360 nan 0.000 0.520 136 Q N -1.487 118.320 119.800 0.013 0.000 2.185 136 Q HA 0.232 4.573 4.340 0.001 0.000 0.234 136 Q C 1.437 177.487 176.000 0.083 0.000 0.819 136 Q CA 0.306 56.142 55.803 0.054 0.000 0.961 136 Q CB 0.765 29.529 28.738 0.043 0.000 1.140 136 Q HN 0.160 nan 8.270 nan 0.000 0.492 137 A N 0.516 123.329 122.820 -0.010 0.000 1.969 137 A HA -0.186 4.135 4.320 0.001 0.000 0.218 137 A C 1.934 179.695 177.584 0.295 0.000 1.169 137 A CA 1.723 53.732 52.037 -0.048 0.000 0.635 137 A CB -0.158 18.520 19.000 -0.538 0.000 0.810 137 A HN 0.244 nan 8.150 nan 0.000 0.445 138 E N 0.136 120.529 120.200 0.321 0.000 2.072 138 E HA -0.000 4.350 4.350 0.001 0.000 0.191 138 E C 2.051 178.873 176.600 0.370 0.000 0.985 138 E CA 1.396 58.032 56.400 0.394 0.000 0.801 138 E CB -0.390 29.451 29.700 0.234 0.000 0.750 138 E HN 0.472 nan 8.360 nan 0.000 0.452 139 A N -0.307 122.682 122.820 0.282 0.000 1.897 139 A HA -0.100 4.221 4.320 0.001 0.000 0.215 139 A C 2.152 179.913 177.584 0.295 0.000 1.181 139 A CA 1.190 53.374 52.037 0.245 0.000 0.620 139 A CB -0.868 18.233 19.000 0.169 0.000 0.821 139 A HN 0.412 nan 8.150 nan 0.000 0.443 140 F N -0.869 119.181 119.950 0.167 0.000 2.102 140 F HA -0.185 4.343 4.527 0.001 0.000 0.298 140 F C 2.167 178.065 175.800 0.165 0.000 1.105 140 F CA 1.958 60.038 58.000 0.133 0.000 1.239 140 F CB -0.592 38.470 39.000 0.103 0.000 0.991 140 F HN 0.393 nan 8.300 nan 0.000 0.474 141 Y N -0.115 120.464 120.300 0.465 0.000 2.128 141 Y HA -0.330 4.221 4.550 0.001 0.000 0.284 141 Y C 2.750 178.753 175.900 0.172 0.000 1.154 141 Y CA 2.431 60.748 58.100 0.361 0.000 1.149 141 Y CB -1.059 37.676 38.460 0.457 0.000 0.976 141 Y HN 0.279 nan 8.280 nan 0.000 0.505 142 H N 0.160 119.373 119.070 0.238 0.000 2.387 142 H HA -0.093 4.464 4.556 0.001 0.000 0.299 142 H C 2.219 177.506 175.328 -0.068 0.000 1.099 142 H CA 1.968 58.062 56.048 0.077 0.000 1.315 142 H CB -0.062 29.775 29.762 0.124 0.000 1.380 142 H HN 0.265 nan 8.280 nan 0.000 0.513 143 R N -0.303 120.145 120.500 -0.088 0.000 2.115 143 R HA -0.074 4.266 4.340 0.001 0.000 0.230 143 R C 2.272 178.406 176.300 -0.277 0.000 1.111 143 R CA 1.259 57.247 56.100 -0.187 0.000 0.976 143 R CB -0.141 30.048 30.300 -0.184 0.000 0.870 143 R HN 0.381 nan 8.270 nan 0.000 0.445 144 L N 0.255 121.291 121.223 -0.311 0.000 2.156 144 L HA -0.095 4.246 4.340 0.001 0.000 0.208 144 L C 2.241 178.909 176.870 -0.337 0.000 1.095 144 L CA 1.364 56.025 54.840 -0.298 0.000 0.770 144 L CB -0.480 41.422 42.059 -0.261 0.000 0.914 144 L HN 0.292 nan 8.230 nan 0.000 0.439 145 T N -4.077 110.206 114.554 -0.452 0.000 3.118 145 T HA -0.063 4.288 4.350 0.001 0.000 0.260 145 T C 1.555 176.069 174.700 -0.310 0.000 1.139 145 T CA 0.406 62.273 62.100 -0.387 0.000 1.085 145 T CB 0.015 68.644 68.868 -0.399 0.000 0.934 145 T HN 0.190 nan 8.240 nan 0.000 0.518 146 Q N -0.128 119.478 119.800 -0.323 0.000 2.282 146 Q HA 0.294 4.635 4.340 0.001 0.000 0.206 146 Q C 0.378 176.282 176.000 -0.160 0.000 0.878 146 Q CA -0.167 55.497 55.803 -0.232 0.000 0.944 146 Q CB -0.160 28.438 28.738 -0.233 0.000 1.100 146 Q HN 0.518 nan 8.270 nan 0.000 0.509 147 C N 2.135 121.335 119.300 -0.167 0.000 2.527 147 C HA 0.209 4.670 4.460 0.001 0.000 0.396 147 C C 1.706 176.631 174.990 -0.109 0.000 1.289 147 C CA -0.479 58.463 59.018 -0.127 0.000 2.047 147 C CB 0.561 28.224 27.740 -0.128 0.000 2.568 147 C HN 0.265 nan 8.230 nan 0.000 0.573 148 K N 2.120 122.467 120.400 -0.088 0.000 2.305 148 K HA 0.010 4.331 4.320 0.001 0.000 0.199 148 K C 1.127 177.681 176.600 -0.077 0.000 1.047 148 K CA 0.825 57.067 56.287 -0.076 0.000 0.976 148 K CB -0.059 32.404 32.500 -0.062 0.000 0.765 148 K HN 0.606 nan 8.250 nan 0.000 0.474 149 N N 0.684 119.335 118.700 -0.081 0.000 2.398 149 N HA -0.015 4.726 4.740 0.001 0.000 0.188 149 N C -0.156 175.301 175.510 -0.088 0.000 1.122 149 N CA 0.183 53.183 53.050 -0.083 0.000 0.866 149 N CB 0.673 39.111 38.487 -0.083 0.000 0.970 149 N HN -0.130 nan 8.380 nan 0.000 0.462 150 V N 1.540 121.397 119.914 -0.096 0.000 2.370 150 V HA 0.240 4.360 4.120 0.001 0.000 0.283 150 V C 0.572 176.598 176.094 -0.113 0.000 1.023 150 V CA -0.930 61.307 62.300 -0.105 0.000 0.857 150 V CB 2.089 33.840 31.823 -0.120 0.000 0.985 150 V HN 0.012 nan 8.190 nan 0.000 0.443 151 R N 4.489 124.919 120.500 -0.117 0.000 2.288 151 R HA 0.191 4.531 4.340 0.001 0.000 0.330 151 R C -0.050 176.169 176.300 -0.135 0.000 1.069 151 R CA -0.500 55.532 56.100 -0.113 0.000 0.941 151 R CB 0.379 30.613 30.300 -0.110 0.000 0.998 151 R HN 0.649 nan 8.270 nan 0.000 0.452 152 Q N 4.430 124.158 119.800 -0.119 0.000 2.394 152 Q HA 0.200 4.540 4.340 0.001 0.000 0.248 152 Q C -1.758 174.174 176.000 -0.113 0.000 0.992 152 Q CA -1.275 54.453 55.803 -0.125 0.000 0.888 152 Q CB 0.497 29.172 28.738 -0.105 0.000 1.257 152 Q HN 0.606 nan 8.270 nan 0.000 0.462 153 P HA 0.240 nan 4.420 nan 0.000 0.278 153 P C -0.657 176.536 177.300 -0.179 0.000 1.258 153 P CA -0.549 62.476 63.100 -0.125 0.000 0.811 153 P CB 0.799 32.449 31.700 -0.084 0.000 1.063 154 V N 2.850 122.663 119.914 -0.169 0.000 2.508 154 V HA 0.087 4.207 4.120 0.001 0.000 0.281 154 V C 0.848 176.861 176.094 -0.135 0.000 1.041 154 V CA -0.302 61.888 62.300 -0.184 0.000 1.016 154 V CB -0.252 31.401 31.823 -0.284 0.000 0.984 154 V HN 0.526 nan 8.190 nan 0.000 0.478 155 N N 4.662 123.165 118.700 -0.329 0.000 2.493 155 N HA 0.571 5.312 4.740 0.001 0.000 0.275 155 N C -0.613 174.850 175.510 -0.079 0.000 1.186 155 N CA -0.378 52.371 53.050 -0.502 0.000 0.978 155 N CB 2.088 39.614 38.487 -1.602 0.000 1.184 155 N HN 0.474 nan 8.380 nan 0.000 0.487 156 I N 0.723 121.367 120.570 0.124 0.000 2.418 156 I HA 0.323 4.493 4.170 0.001 0.000 0.287 156 I C -0.302 176.206 176.117 0.653 0.000 1.008 156 I CA -0.839 60.683 61.300 0.370 0.000 1.104 156 I CB 2.018 40.132 38.000 0.190 0.000 1.264 156 I HN 0.024 nan 8.210 nan 0.000 0.438 157 V N 5.068 125.334 119.914 0.587 0.000 2.864 157 V HA 0.808 4.929 4.120 0.001 0.000 0.314 157 V C -0.644 175.619 176.094 0.281 0.000 1.073 157 V CA 0.020 62.573 62.300 0.422 0.000 0.956 157 V CB 2.375 34.319 31.823 0.203 0.000 1.023 157 V HN 0.836 nan 8.190 nan 0.000 0.435 158 S N 2.531 118.275 115.700 0.072 0.000 2.615 158 S HA 0.679 5.150 4.470 0.001 0.000 0.269 158 S C -2.045 172.452 174.600 -0.171 0.000 1.161 158 S CA -0.459 57.714 58.200 -0.044 0.000 0.817 158 S CB 1.639 64.815 63.200 -0.039 0.000 1.131 158 S HN 1.095 nan 8.310 nan 0.000 0.467 159 H N 0.234 119.117 119.070 -0.311 0.000 2.894 159 H HA 0.579 5.136 4.556 0.001 0.000 0.367 159 H C -1.502 173.654 175.328 -0.287 0.000 1.144 159 H CA -0.588 55.263 56.048 -0.328 0.000 1.180 159 H CB 0.810 30.473 29.762 -0.165 0.000 1.758 159 H HN 0.502 nan 8.280 nan 0.000 0.541 160 F N 2.301 121.962 119.950 -0.483 0.000 2.399 160 F HA 0.372 4.900 4.527 0.001 0.000 0.342 160 F C 1.277 176.805 175.800 -0.452 0.000 1.106 160 F CA 0.104 57.846 58.000 -0.430 0.000 1.196 160 F CB 1.405 40.163 39.000 -0.404 0.000 1.163 160 F HN 0.733 nan 8.300 nan 0.000 0.547 161 A N 3.051 125.826 122.820 -0.076 0.000 2.115 161 A HA 0.212 4.533 4.320 0.001 0.000 0.211 161 A C 1.046 178.570 177.584 -0.100 0.000 1.169 161 A CA 0.199 52.171 52.037 -0.109 0.000 0.787 161 A CB 0.130 19.078 19.000 -0.087 0.000 0.858 161 A HN 0.809 nan 8.150 nan 0.000 0.474 162 R N -1.157 119.273 120.500 -0.117 0.000 2.635 162 R HA 0.333 4.674 4.340 0.001 0.000 0.393 162 R C 0.784 176.997 176.300 -0.145 0.000 1.070 162 R CA 0.469 56.506 56.100 -0.105 0.000 1.118 162 R CB 0.431 30.680 30.300 -0.084 0.000 1.341 162 R HN 0.261 nan 8.270 nan 0.000 0.628 163 A N 1.284 123.993 122.820 -0.185 0.000 2.121 163 A HA -0.153 4.167 4.320 0.001 0.000 0.218 163 A C 1.471 179.145 177.584 0.150 0.000 1.154 163 A CA 1.399 53.306 52.037 -0.217 0.000 0.679 163 A CB -0.101 18.747 19.000 -0.253 0.000 0.795 163 A HN 0.434 nan 8.150 nan 0.000 0.458 164 D N -0.122 120.332 120.400 0.089 0.000 2.336 164 D HA -0.018 4.623 4.640 0.001 0.000 0.229 164 D C -0.048 176.314 176.300 0.104 0.000 1.061 164 D CA 0.261 54.331 54.000 0.117 0.000 0.875 164 D CB -0.254 40.600 40.800 0.091 0.000 0.904 164 D HN 0.539 nan 8.370 nan 0.000 0.525 165 E N 1.370 121.633 120.200 0.106 0.000 3.303 165 E HA 0.135 4.485 4.350 0.001 0.000 0.215 165 E C -1.808 174.883 176.600 0.151 0.000 1.181 165 E CA -1.608 54.845 56.400 0.088 0.000 0.998 165 E CB 1.489 31.213 29.700 0.041 0.000 1.312 165 E HN 0.064 nan 8.360 nan 0.000 0.412 166 P HA -0.219 nan 4.420 nan 0.000 0.220 166 P C 0.711 178.101 177.300 0.150 0.000 1.144 166 P CA 1.130 64.368 63.100 0.230 0.000 0.800 166 P CB 0.317 31.995 31.700 -0.038 0.000 0.772 167 K N -0.536 119.914 120.400 0.084 0.000 2.305 167 K HA 0.017 4.338 4.320 0.001 0.000 0.199 167 K C 1.292 177.927 176.600 0.058 0.000 1.047 167 K CA 0.475 56.795 56.287 0.055 0.000 0.976 167 K CB -0.317 32.201 32.500 0.029 0.000 0.765 167 K HN 0.346 nan 8.250 nan 0.000 0.474 168 C N -0.803 118.534 119.300 0.060 0.000 2.405 168 C HA 0.579 5.039 4.460 0.001 0.000 0.365 168 C C 1.502 176.515 174.990 0.038 0.000 1.233 168 C CA -1.093 57.946 59.018 0.035 0.000 2.230 168 C CB 0.677 28.426 27.740 0.014 0.000 2.443 168 C HN 0.399 nan 8.230 nan 0.000 0.556 169 G N 1.073 109.885 108.800 0.020 0.000 3.279 169 G HA2 0.375 4.336 3.960 0.001 0.000 0.230 169 G HA3 0.375 4.336 3.960 0.001 0.000 0.230 169 G C 1.146 176.018 174.900 -0.048 0.000 1.230 169 G CA 0.595 45.701 45.100 0.009 0.000 0.891 169 G HN 1.301 nan 8.290 nan 0.000 0.518 170 A N 0.526 123.298 122.820 -0.081 0.000 1.858 170 A HA -0.059 4.262 4.320 0.001 0.000 0.216 170 A C 2.522 179.972 177.584 -0.224 0.000 1.190 170 A CA 2.322 54.287 52.037 -0.120 0.000 0.617 170 A CB -0.806 18.125 19.000 -0.115 0.000 0.827 170 A HN 0.288 nan 8.150 nan 0.000 0.443 171 T N 0.068 114.349 114.554 -0.455 0.000 2.746 171 T HA -0.122 4.228 4.350 0.001 0.000 0.267 171 T C 1.780 176.144 174.700 -0.560 0.000 1.039 171 T CA 1.843 63.417 62.100 -0.876 0.000 1.142 171 T CB -0.313 67.395 68.868 -1.933 0.000 0.866 171 T HN 0.606 nan 8.240 nan 0.000 0.444 172 E N 1.085 121.079 120.200 -0.343 0.000 2.153 172 E HA -0.057 4.294 4.350 0.001 0.000 0.194 172 E C 2.224 178.812 176.600 -0.019 0.000 0.988 172 E CA 0.940 57.283 56.400 -0.094 0.000 0.811 172 E CB -0.117 29.598 29.700 0.026 0.000 0.746 172 E HN 0.447 nan 8.360 nan 0.000 0.466 173 K N 0.366 120.745 120.400 -0.034 0.000 2.057 173 K HA -0.098 4.223 4.320 0.001 0.000 0.206 173 K C 2.222 178.847 176.600 0.043 0.000 1.050 173 K CA 1.107 57.401 56.287 0.011 0.000 0.935 173 K CB -0.049 32.450 32.500 -0.001 0.000 0.715 173 K HN 0.165 nan 8.250 nan 0.000 0.439 174 Q N 0.386 120.209 119.800 0.038 0.000 2.079 174 Q HA -0.126 4.215 4.340 0.001 0.000 0.200 174 Q C 2.044 178.169 176.000 0.208 0.000 0.974 174 Q CA 0.837 56.707 55.803 0.111 0.000 0.840 174 Q CB -0.054 28.789 28.738 0.175 0.000 0.898 174 Q HN 0.135 nan 8.270 nan 0.000 0.430 175 L N 0.660 122.020 121.223 0.227 0.000 2.046 175 L HA -0.118 4.222 4.340 0.001 0.000 0.208 175 L C 2.272 179.313 176.870 0.286 0.000 1.077 175 L CA 1.869 56.896 54.840 0.312 0.000 0.747 175 L CB -1.270 40.933 42.059 0.240 0.000 0.896 175 L HN 0.139 nan 8.230 nan 0.000 0.432 176 A N -0.542 122.387 122.820 0.182 0.000 1.902 176 A HA -0.192 4.128 4.320 0.001 0.000 0.217 176 A C 2.296 179.970 177.584 0.149 0.000 1.181 176 A CA 1.901 54.027 52.037 0.148 0.000 0.623 176 A CB -0.644 18.415 19.000 0.098 0.000 0.818 176 A HN 0.418 nan 8.150 nan 0.000 0.443 177 I N -2.185 118.474 120.570 0.147 0.000 2.252 177 I HA -0.184 3.987 4.170 0.001 0.000 0.245 177 I C 2.342 178.566 176.117 0.178 0.000 1.102 177 I CA 1.294 62.672 61.300 0.130 0.000 1.385 177 I CB -0.344 37.712 38.000 0.094 0.000 1.064 177 I HN 0.407 nan 8.210 nan 0.000 0.414 178 F N 2.348 122.340 119.950 0.070 0.000 2.102 178 F HA -0.237 4.290 4.527 0.001 0.000 0.298 178 F C 2.421 178.261 175.800 0.067 0.000 1.105 178 F CA 1.738 59.776 58.000 0.065 0.000 1.239 178 F CB -0.424 38.604 39.000 0.048 0.000 0.991 178 F HN 0.072 nan 8.300 nan 0.000 0.474 179 N N -0.249 118.573 118.700 0.203 0.000 2.120 179 N HA -0.158 4.583 4.740 0.001 0.000 0.188 179 N C 1.809 177.316 175.510 -0.005 0.000 1.024 179 N CA 2.066 55.167 53.050 0.086 0.000 0.852 179 N CB -0.900 37.709 38.487 0.203 0.000 1.003 179 N HN 0.308 nan 8.380 nan 0.000 0.424 180 T N 0.806 115.386 114.554 0.043 0.000 2.746 180 T HA -0.123 4.228 4.350 0.001 0.000 0.267 180 T C 1.664 176.358 174.700 -0.009 0.000 1.039 180 T CA 0.802 62.916 62.100 0.024 0.000 1.142 180 T CB -0.407 68.496 68.868 0.057 0.000 0.866 180 T HN 0.275 nan 8.240 nan 0.000 0.444 181 F N 0.807 120.656 119.950 -0.168 0.000 2.259 181 F HA -0.052 4.476 4.527 0.001 0.000 0.298 181 F C 2.048 177.649 175.800 -0.330 0.000 1.088 181 F CA 0.569 58.430 58.000 -0.231 0.000 1.358 181 F CB -0.189 38.674 39.000 -0.229 0.000 1.040 181 F HN 0.133 nan 8.300 nan 0.000 0.505 182 C N 0.979 120.001 119.300 -0.465 0.000 2.514 182 C HA 0.016 4.477 4.460 0.001 0.000 0.271 182 C C 0.785 175.528 174.990 -0.411 0.000 1.399 182 C CA -0.277 58.398 59.018 -0.572 0.000 1.765 182 C CB -1.629 25.762 27.740 -0.581 0.000 1.893 182 C HN 0.305 nan 8.230 nan 0.000 0.531 183 E N 0.640 120.665 120.200 -0.292 0.000 2.558 183 E HA 0.274 4.625 4.350 0.001 0.000 0.255 183 E C 1.290 177.757 176.600 -0.221 0.000 0.968 183 E CA 0.865 57.150 56.400 -0.192 0.000 0.939 183 E CB 0.003 29.628 29.700 -0.126 0.000 0.921 183 E HN 0.574 nan 8.360 nan 0.000 0.477 184 G N 3.257 111.962 108.800 -0.158 0.000 2.189 184 G HA2 -0.345 3.616 3.960 0.001 0.000 0.267 184 G HA3 -0.345 3.616 3.960 0.001 0.000 0.267 184 G C 0.015 174.814 174.900 -0.169 0.000 0.975 184 G CA 0.399 45.416 45.100 -0.139 0.000 0.644 184 G HN 0.436 nan 8.290 nan 0.000 0.537 185 K N 1.126 121.383 120.400 -0.239 0.000 2.164 185 K HA 0.541 4.862 4.320 0.001 0.000 0.258 185 K C -1.656 174.864 176.600 -0.132 0.000 0.951 185 K CA -1.516 54.631 56.287 -0.234 0.000 0.844 185 K CB 2.149 34.367 32.500 -0.470 0.000 1.099 185 K HN 0.158 nan 8.250 nan 0.000 0.435 186 P HA 0.296 nan 4.420 nan 0.000 0.312 186 P C -0.222 177.053 177.300 -0.042 0.000 1.308 186 P CA -0.229 62.849 63.100 -0.037 0.000 0.743 186 P CB 0.324 32.012 31.700 -0.020 0.000 1.364 187 G N -0.686 108.086 108.800 -0.047 0.000 2.722 187 G HA2 -0.094 3.866 3.960 0.001 0.000 0.686 187 G HA3 -0.094 3.866 3.960 0.001 0.000 0.686 187 G C -0.533 174.322 174.900 -0.074 0.000 1.282 187 G CA -0.769 44.273 45.100 -0.097 0.000 0.817 187 G HN 0.615 nan 8.290 nan 0.000 0.605 188 Q N 0.747 120.470 119.800 -0.128 0.000 2.432 188 Q HA 0.339 4.680 4.340 0.001 0.000 0.264 188 Q C 0.931 177.020 176.000 0.148 0.000 1.035 188 Q CA 0.456 56.295 55.803 0.060 0.000 0.908 188 Q CB 0.702 29.492 28.738 0.086 0.000 1.280 188 Q HN 0.636 nan 8.270 nan 0.000 0.455 189 R N 0.316 121.055 120.500 0.398 0.000 2.599 189 R HA 0.587 4.927 4.340 0.001 0.000 0.295 189 R C -0.734 175.957 176.300 0.653 0.000 0.963 189 R CA -0.490 55.885 56.100 0.458 0.000 0.883 189 R CB 1.984 32.350 30.300 0.111 0.000 1.171 189 R HN 0.525 nan 8.270 nan 0.000 0.450 190 S N 2.669 118.748 115.700 0.633 0.000 2.603 190 S HA 0.420 4.891 4.470 0.001 0.000 0.274 190 S C -0.543 174.051 174.600 -0.010 0.000 1.168 190 S CA -0.583 57.819 58.200 0.337 0.000 0.963 190 S CB 1.147 64.428 63.200 0.135 0.000 1.078 190 S HN 0.784 nan 8.310 nan 0.000 0.477 191 I N 3.366 123.832 120.570 -0.173 0.000 4.864 191 I HA 0.504 4.675 4.170 0.001 0.000 0.337 191 I C 0.332 176.155 176.117 -0.490 0.000 1.283 191 I CA -0.029 60.935 61.300 -0.560 0.000 1.350 191 I CB 0.391 37.694 38.000 -1.162 0.000 1.412 191 I HN 0.684 nan 8.210 nan 0.000 0.487 192 A N 1.672 124.410 122.820 -0.137 0.000 2.301 192 A HA 0.807 5.127 4.320 0.001 0.000 0.298 192 A C 0.144 177.782 177.584 0.090 0.000 1.185 192 A CA 0.313 52.377 52.037 0.045 0.000 0.830 192 A CB 0.597 19.729 19.000 0.220 0.000 1.112 192 A HN 0.386 nan 8.150 nan 0.000 0.508 193 A N 1.599 124.514 122.820 0.157 0.000 3.521 193 A HA 0.679 5.000 4.320 0.001 0.000 0.181 193 A C 1.573 179.236 177.584 0.132 0.000 1.386 193 A CA 0.491 52.629 52.037 0.168 0.000 0.873 193 A CB -0.472 18.726 19.000 0.329 0.000 1.634 193 A HN 0.811 nan 8.150 nan 0.000 0.551 194 S N -0.354 115.417 115.700 0.119 0.000 2.359 194 S HA -0.154 4.316 4.470 0.001 0.000 0.223 194 S C 1.986 176.610 174.600 0.040 0.000 1.039 194 S CA 2.089 60.314 58.200 0.041 0.000 1.042 194 S CB -0.800 62.424 63.200 0.040 0.000 0.915 194 S HN 1.009 nan 8.310 nan 0.000 0.439 195 G N 0.939 109.808 108.800 0.116 0.000 2.433 195 G HA2 -0.072 3.889 3.960 0.001 0.000 0.216 195 G HA3 -0.072 3.889 3.960 0.001 0.000 0.216 195 G C 1.479 176.540 174.900 0.268 0.000 1.186 195 G CA 0.982 46.169 45.100 0.145 0.000 0.779 195 G HN 0.582 nan 8.290 nan 0.000 0.543 196 G N 0.861 109.861 108.800 0.333 0.000 2.442 196 G HA2 -0.167 3.794 3.960 0.001 0.000 0.219 196 G HA3 -0.167 3.794 3.960 0.001 0.000 0.219 196 G C 1.769 176.920 174.900 0.419 0.000 1.141 196 G CA 0.822 46.203 45.100 0.467 0.000 0.763 196 G HN 0.459 nan 8.290 nan 0.000 0.554 197 I N 0.125 120.849 120.570 0.257 0.000 2.202 197 I HA -0.114 4.057 4.170 0.001 0.000 0.242 197 I C 2.645 178.887 176.117 0.209 0.000 1.091 197 I CA 0.844 62.248 61.300 0.172 0.000 1.368 197 I CB -0.180 37.795 38.000 -0.041 0.000 1.058 197 I HN 0.136 nan 8.210 nan 0.000 0.410 198 L N -0.178 121.073 121.223 0.047 0.000 2.131 198 L HA -0.086 4.254 4.340 0.001 0.000 0.206 198 L C 2.144 179.016 176.870 0.004 0.000 1.087 198 L CA 1.000 55.812 54.840 -0.047 0.000 0.767 198 L CB -0.254 41.568 42.059 -0.396 0.000 0.917 198 L HN 0.233 nan 8.230 nan 0.000 0.441 199 L N -2.632 118.589 121.223 -0.003 0.000 2.556 199 L HA 0.078 4.418 4.340 0.001 0.000 0.226 199 L C -0.189 176.318 176.870 -0.605 0.000 1.089 199 L CA -0.019 54.651 54.840 -0.283 0.000 0.864 199 L CB 0.181 42.031 42.059 -0.347 0.000 1.067 199 L HN 0.244 nan 8.230 nan 0.000 0.477 200 W N 0.974 122.245 121.300 -0.048 0.000 2.433 200 W HA 0.365 5.025 4.660 0.001 0.000 0.288 200 W C -1.836 174.545 176.519 -0.230 0.000 0.986 200 W CA -1.648 55.630 57.345 -0.113 0.000 1.680 200 W CB 0.182 29.567 29.460 -0.126 0.000 1.615 200 W HN -0.230 nan 8.180 nan 0.000 0.416 201 P HA -0.201 nan 4.420 nan 0.000 0.225 201 P C 0.831 177.752 177.300 -0.631 0.000 1.148 201 P CA 1.516 64.122 63.100 -0.823 0.000 0.779 201 P CB 0.487 31.928 31.700 -0.432 0.000 0.780 202 Q N -0.008 119.627 119.800 -0.274 0.000 2.472 202 Q HA 0.004 4.344 4.340 0.001 0.000 0.208 202 Q C 1.793 177.538 176.000 -0.426 0.000 0.958 202 Q CA 1.164 56.827 55.803 -0.234 0.000 0.932 202 Q CB -0.131 28.569 28.738 -0.063 0.000 1.007 202 Q HN 0.348 nan 8.270 nan 0.000 0.508 203 S N -2.025 113.495 115.700 -0.300 0.000 2.557 203 S HA 0.075 4.545 4.470 0.001 0.000 0.223 203 S C 0.949 175.410 174.600 -0.233 0.000 0.969 203 S CA -0.340 57.674 58.200 -0.311 0.000 0.927 203 S CB -0.132 63.252 63.200 0.305 0.000 0.806 203 S HN 0.407 nan 8.310 nan 0.000 0.489 204 H N 0.748 119.630 119.070 -0.315 0.000 2.357 204 H HA 0.057 4.614 4.556 0.001 0.000 0.301 204 H C 0.499 175.855 175.328 0.047 0.000 1.082 204 H CA 0.926 56.920 56.048 -0.091 0.000 1.342 204 H CB -0.203 29.520 29.762 -0.065 0.000 1.389 204 H HN 0.372 nan 8.280 nan 0.000 0.511 205 F N 0.102 120.214 119.950 0.271 0.000 1.897 205 F HA -0.460 4.068 4.527 0.001 0.000 0.219 205 F C 1.756 177.685 175.800 0.214 0.000 0.336 205 F CA 1.107 59.254 58.000 0.245 0.000 0.735 205 F CB -0.706 38.478 39.000 0.307 0.000 2.719 205 F HN 0.216 nan 8.300 nan 0.000 0.502 206 D N -1.781 118.942 120.400 0.538 0.000 2.162 206 D HA -0.021 4.619 4.640 0.001 0.000 0.205 206 D C -0.141 176.275 176.300 0.193 0.000 0.964 206 D CA 1.603 55.821 54.000 0.365 0.000 0.847 206 D CB 0.014 41.134 40.800 0.533 0.000 0.988 206 D HN 0.208 nan 8.370 nan 0.000 0.480 207 W N 0.870 122.333 121.300 0.271 0.000 2.883 207 W HA 0.395 5.056 4.660 0.001 0.000 0.335 207 W C -0.515 176.050 176.519 0.077 0.000 1.083 207 W CA -0.948 56.487 57.345 0.150 0.000 1.233 207 W CB 1.313 30.863 29.460 0.149 0.000 1.412 207 W HN -0.347 nan 8.180 nan 0.000 0.490 208 V N 0.504 120.531 119.914 0.189 0.000 2.815 208 V HA 0.719 4.840 4.120 0.001 0.000 0.314 208 V C -0.283 175.845 176.094 0.056 0.000 1.064 208 V CA -1.676 60.670 62.300 0.077 0.000 0.952 208 V CB 2.006 33.793 31.823 -0.060 0.000 1.020 208 V HN 0.599 nan 8.190 nan 0.000 0.439 209 R N 2.982 123.495 120.500 0.022 0.000 2.477 209 R HA 0.395 4.736 4.340 0.001 0.000 0.285 209 R C -2.795 173.500 176.300 -0.008 0.000 1.415 209 R CA -1.549 54.548 56.100 -0.004 0.000 1.446 209 R CB 1.154 31.430 30.300 -0.039 0.000 1.110 209 R HN 0.613 nan 8.270 nan 0.000 0.590 210 P HA 0.056 nan 4.420 nan 0.000 0.271 210 P C -0.228 176.999 177.300 -0.122 0.000 1.226 210 P CA 0.252 63.298 63.100 -0.089 0.000 0.765 210 P CB 1.937 33.551 31.700 -0.144 0.000 0.835 211 G N 2.832 111.570 108.800 -0.104 0.000 2.560 211 G HA2 0.050 4.011 3.960 0.001 0.000 0.212 211 G HA3 0.050 4.011 3.960 0.001 0.000 0.212 211 G C 1.156 175.839 174.900 -0.363 0.000 2.038 211 G CA -0.221 44.748 45.100 -0.218 0.000 0.728 211 G HN 0.440 nan 8.290 nan 0.000 0.784 212 I N 0.537 120.984 120.570 -0.205 0.000 2.113 212 I HA -0.198 3.973 4.170 0.001 0.000 0.242 212 I C 2.567 178.624 176.117 -0.099 0.000 1.064 212 I CA 1.451 62.667 61.300 -0.140 0.000 1.320 212 I CB 0.007 37.805 38.000 -0.336 0.000 1.028 212 I HN 0.247 nan 8.210 nan 0.000 0.406 213 I N 0.344 120.833 120.570 -0.134 0.000 2.800 213 I HA -0.272 3.899 4.170 0.001 0.000 0.266 213 I C 1.984 177.989 176.117 -0.187 0.000 1.249 213 I CA 1.153 62.372 61.300 -0.134 0.000 1.458 213 I CB -0.215 37.687 38.000 -0.163 0.000 1.093 213 I HN 0.319 nan 8.210 nan 0.000 0.466 214 L N -0.515 120.503 121.223 -0.342 0.000 2.201 214 L HA -0.169 4.172 4.340 0.001 0.000 0.212 214 L C 1.114 177.602 176.870 -0.637 0.000 1.105 214 L CA 1.431 55.956 54.840 -0.525 0.000 0.775 214 L CB -0.306 41.301 42.059 -0.754 0.000 0.913 214 L HN 0.317 nan 8.230 nan 0.000 0.440 215 Y N -0.589 119.575 120.300 -0.226 0.000 2.493 215 Y HA 0.313 4.864 4.550 0.001 0.000 0.275 215 Y C 1.549 177.411 175.900 -0.063 0.000 1.183 215 Y CA 0.300 58.265 58.100 -0.225 0.000 1.258 215 Y CB 0.017 38.223 38.460 -0.423 0.000 1.108 215 Y HN 0.264 nan 8.280 nan 0.000 0.521 216 G N 0.702 109.516 108.800 0.023 0.000 2.221 216 G HA2 -0.241 3.720 3.960 0.001 0.000 0.265 216 G HA3 -0.241 3.720 3.960 0.001 0.000 0.265 216 G C -0.489 174.462 174.900 0.084 0.000 1.041 216 G CA 0.279 45.422 45.100 0.071 0.000 0.807 216 G HN 0.180 nan 8.290 nan 0.000 0.502 217 V N 0.015 119.963 119.914 0.055 0.000 2.604 217 V HA 0.720 4.840 4.120 0.001 0.000 0.305 217 V C 0.737 176.832 176.094 0.001 0.000 1.043 217 V CA -0.201 62.114 62.300 0.026 0.000 0.888 217 V CB 1.850 33.666 31.823 -0.012 0.000 0.995 217 V HN 0.561 nan 8.190 nan 0.000 0.429 218 S N 5.515 121.247 115.700 0.053 0.000 2.549 218 S HA 0.299 4.769 4.470 0.001 0.000 0.279 218 S C -1.151 173.464 174.600 0.024 0.000 1.321 218 S CA -0.900 57.350 58.200 0.082 0.000 1.054 218 S CB 1.082 64.420 63.200 0.230 0.000 0.899 218 S HN 0.722 nan 8.310 nan 0.000 0.497 219 P HA 0.161 nan 4.420 nan 0.000 0.249 219 P C -0.255 177.182 177.300 0.229 0.000 1.229 219 P CA 0.223 63.429 63.100 0.176 0.000 0.788 219 P CB 0.083 31.893 31.700 0.183 0.000 1.072 220 L N 0.150 121.465 121.223 0.154 0.000 2.360 220 L HA 0.333 4.673 4.340 0.001 0.000 0.271 220 L C 1.129 178.071 176.870 0.121 0.000 1.057 220 L CA -0.571 54.354 54.840 0.140 0.000 0.803 220 L CB 0.984 43.131 42.059 0.147 0.000 1.207 220 L HN -0.245 nan 8.230 nan 0.000 0.445 221 E N 0.755 121.011 120.200 0.094 0.000 2.423 221 E HA -0.015 4.335 4.350 0.001 0.000 0.198 221 E C -0.449 176.184 176.600 0.054 0.000 1.038 221 E CA -0.049 56.393 56.400 0.069 0.000 1.011 221 E CB 0.218 29.950 29.700 0.054 0.000 1.118 221 E HN 0.581 nan 8.360 nan 0.000 0.451 222 D N 0.579 121.017 120.400 0.063 0.000 2.395 222 D HA -0.048 4.593 4.640 0.001 0.000 0.226 222 D C 0.447 176.771 176.300 0.040 0.000 1.146 222 D CA -0.430 53.598 54.000 0.048 0.000 0.830 222 D CB -0.405 40.427 40.800 0.053 0.000 0.958 222 D HN 0.179 nan 8.370 nan 0.000 0.501 223 R N -1.034 119.490 120.500 0.041 0.000 3.758 223 R HA -0.229 4.112 4.340 0.001 0.000 0.299 223 R C -0.467 175.850 176.300 0.028 0.000 1.182 223 R CA 1.094 57.212 56.100 0.030 0.000 0.809 223 R CB -3.327 26.984 30.300 0.018 0.000 1.249 223 R HN 0.312 nan 8.270 nan 0.000 0.497 224 S N -0.691 115.040 115.700 0.051 0.000 2.652 224 S HA 0.676 5.146 4.470 0.001 0.000 0.270 224 S C 0.507 175.153 174.600 0.078 0.000 1.243 224 S CA -0.042 58.182 58.200 0.041 0.000 0.999 224 S CB 2.021 65.266 63.200 0.075 0.000 0.973 224 S HN 0.561 nan 8.310 nan 0.000 0.544 225 T N -2.640 111.948 114.554 0.056 0.000 2.807 225 T HA 0.660 5.011 4.350 0.001 0.000 0.277 225 T C 1.321 176.124 174.700 0.171 0.000 1.006 225 T CA -0.355 61.797 62.100 0.087 0.000 1.006 225 T CB 0.738 69.630 68.868 0.039 0.000 1.274 225 T HN 0.734 nan 8.240 nan 0.000 0.569 226 G N -0.324 108.574 108.800 0.163 0.000 2.470 226 G HA2 0.105 4.066 3.960 0.001 0.000 0.220 226 G HA3 0.105 4.066 3.960 0.001 0.000 0.220 226 G C 1.523 176.543 174.900 0.199 0.000 1.121 226 G CA 0.632 45.870 45.100 0.231 0.000 0.766 226 G HN 1.103 nan 8.290 nan 0.000 0.553 227 A N 0.618 123.489 122.820 0.083 0.000 2.168 227 A HA 0.096 4.416 4.320 0.001 0.000 0.215 227 A C 1.833 179.375 177.584 -0.069 0.000 1.152 227 A CA 1.577 53.628 52.037 0.023 0.000 0.716 227 A CB -0.159 18.842 19.000 0.001 0.000 0.794 227 A HN 0.277 nan 8.150 nan 0.000 0.465 228 D N -1.388 118.894 120.400 -0.196 0.000 2.312 228 D HA 0.010 4.651 4.640 0.001 0.000 0.211 228 D C 0.448 176.271 176.300 -0.794 0.000 0.964 228 D CA 1.033 54.711 54.000 -0.538 0.000 0.877 228 D CB -0.106 40.209 40.800 -0.808 0.000 0.924 228 D HN 0.579 nan 8.370 nan 0.000 0.515 229 F N -1.710 118.249 119.950 0.014 0.000 2.729 229 F HA 0.343 4.871 4.527 0.001 0.000 0.315 229 F C 1.627 177.443 175.800 0.026 0.000 1.102 229 F CA -0.230 57.778 58.000 0.013 0.000 1.204 229 F CB 0.870 39.875 39.000 0.008 0.000 1.052 229 F HN -0.076 nan 8.300 nan 0.000 0.551 230 G N 0.340 109.222 108.800 0.137 0.000 2.136 230 G HA2 -0.283 3.677 3.960 0.001 0.000 0.242 230 G HA3 -0.283 3.677 3.960 0.001 0.000 0.242 230 G C -0.106 174.950 174.900 0.260 0.000 0.989 230 G CA -0.087 45.111 45.100 0.163 0.000 0.682 230 G HN 0.339 nan 8.290 nan 0.000 0.522 231 C N 1.023 120.453 119.300 0.216 0.000 2.319 231 C HA 0.659 5.119 4.460 0.001 0.000 0.335 231 C C 0.625 175.703 174.990 0.147 0.000 1.274 231 C CA -0.663 58.480 59.018 0.208 0.000 1.806 231 C CB 1.062 28.887 27.740 0.142 0.000 2.329 231 C HN 0.589 nan 8.230 nan 0.000 0.524 232 Q N 4.217 124.097 119.800 0.133 0.000 2.241 232 Q HA 0.329 4.670 4.340 0.001 0.000 0.254 232 Q C -2.309 173.736 176.000 0.075 0.000 0.917 232 Q CA -1.512 54.316 55.803 0.042 0.000 0.919 232 Q CB 1.208 29.905 28.738 -0.068 0.000 1.237 232 Q HN 0.512 nan 8.270 nan 0.000 0.434 233 P HA -0.057 nan 4.420 nan 0.000 0.267 233 P C -0.044 177.345 177.300 0.148 0.000 1.205 233 P CA 0.194 63.368 63.100 0.124 0.000 0.765 233 P CB 1.098 32.868 31.700 0.118 0.000 0.828 234 V N 3.551 123.595 119.914 0.217 0.000 2.685 234 V HA 0.049 4.170 4.120 0.001 0.000 0.244 234 V C 1.486 177.752 176.094 0.288 0.000 1.054 234 V CA 1.185 63.635 62.300 0.249 0.000 1.076 234 V CB -0.363 31.631 31.823 0.284 0.000 0.725 234 V HN 0.552 nan 8.190 nan 0.000 0.467 235 M N 0.335 120.147 119.600 0.354 0.000 2.318 235 M HA 0.420 4.901 4.480 0.001 0.000 0.347 235 M C -0.869 175.565 176.300 0.224 0.000 1.175 235 M CA 0.271 55.710 55.300 0.232 0.000 1.075 235 M CB 1.547 34.213 32.600 0.111 0.000 1.614 235 M HN 0.143 nan 8.290 nan 0.000 0.456 236 S N 4.667 120.418 115.700 0.086 0.000 2.707 236 S HA 0.442 4.912 4.470 0.001 0.000 0.303 236 S C -1.209 173.275 174.600 -0.193 0.000 1.132 236 S CA -0.681 57.526 58.200 0.013 0.000 1.046 236 S CB 1.342 64.541 63.200 -0.002 0.000 1.004 236 S HN 0.691 nan 8.310 nan 0.000 0.483 237 L N 5.524 126.439 121.223 -0.513 0.000 2.283 237 L HA 0.593 4.934 4.340 0.001 0.000 0.287 237 L C 0.322 176.926 176.870 -0.443 0.000 1.073 237 L CA 0.474 54.904 54.840 -0.684 0.000 0.822 237 L CB 0.151 41.310 42.059 -1.501 0.000 1.186 237 L HN 0.739 nan 8.230 nan 0.000 0.436 238 T N 1.204 115.585 114.554 -0.288 0.000 2.926 238 T HA 0.891 5.242 4.350 0.001 0.000 0.289 238 T C -0.207 174.384 174.700 -0.182 0.000 1.054 238 T CA -0.346 61.631 62.100 -0.204 0.000 1.015 238 T CB 1.888 70.672 68.868 -0.141 0.000 1.167 238 T HN 0.618 nan 8.240 nan 0.000 0.526 239 S N -0.494 115.115 115.700 -0.151 0.000 2.862 239 S HA 0.767 5.237 4.470 0.001 0.000 0.300 239 S C -1.614 172.921 174.600 -0.109 0.000 1.240 239 S CA -0.612 57.508 58.200 -0.133 0.000 1.025 239 S CB 0.865 63.971 63.200 -0.156 0.000 1.340 239 S HN 1.063 nan 8.310 nan 0.000 0.544 240 S N 0.132 115.771 115.700 -0.103 0.000 2.596 240 S HA 0.610 5.080 4.470 0.001 0.000 0.270 240 S C -1.566 172.982 174.600 -0.088 0.000 1.155 240 S CA -0.699 57.450 58.200 -0.085 0.000 0.827 240 S CB 1.168 64.327 63.200 -0.069 0.000 1.130 240 S HN 0.613 nan 8.310 nan 0.000 0.467 241 L N 2.361 123.537 121.223 -0.077 0.000 2.371 241 L HA 0.462 4.803 4.340 0.001 0.000 0.272 241 L C 0.861 177.691 176.870 -0.066 0.000 1.124 241 L CA -0.184 54.610 54.840 -0.077 0.000 0.816 241 L CB 0.492 42.510 42.059 -0.068 0.000 1.129 241 L HN 0.765 nan 8.230 nan 0.000 0.448 242 I N -0.295 120.235 120.570 -0.067 0.000 4.025 242 I HA 0.618 4.789 4.170 0.001 0.000 0.336 242 I C 0.260 176.347 176.117 -0.050 0.000 1.390 242 I CA -0.187 61.079 61.300 -0.057 0.000 1.099 242 I CB 0.573 38.537 38.000 -0.060 0.000 1.049 242 I HN 0.508 nan 8.210 nan 0.000 0.394 243 A N 0.463 123.251 122.820 -0.052 0.000 2.585 243 A HA 0.665 4.985 4.320 0.001 0.000 0.299 243 A C -1.544 176.013 177.584 -0.046 0.000 1.047 243 A CA -0.409 51.601 52.037 -0.044 0.000 0.723 243 A CB 1.378 20.352 19.000 -0.043 0.000 1.275 243 A HN -0.043 nan 8.150 nan 0.000 0.408 244 V N 2.916 122.810 119.914 -0.034 0.000 2.447 244 V HA 0.566 4.687 4.120 0.001 0.000 0.292 244 V C -0.104 175.981 176.094 -0.015 0.000 1.021 244 V CA -0.323 61.960 62.300 -0.029 0.000 0.850 244 V CB 1.494 33.301 31.823 -0.025 0.000 1.005 244 V HN 0.921 nan 8.190 nan 0.000 0.426 245 R N 2.693 123.188 120.500 -0.008 0.000 2.854 245 R HA 0.639 4.980 4.340 0.001 0.000 0.271 245 R C -0.781 175.545 176.300 0.044 0.000 0.996 245 R CA -1.010 55.099 56.100 0.015 0.000 0.961 245 R CB 2.029 32.338 30.300 0.015 0.000 1.182 245 R HN 0.507 nan 8.270 nan 0.000 0.479 246 E N 1.311 121.547 120.200 0.059 0.000 2.373 246 E HA 0.138 4.489 4.350 0.001 0.000 0.263 246 E C -0.749 175.948 176.600 0.162 0.000 1.073 246 E CA 0.027 56.477 56.400 0.084 0.000 0.894 246 E CB 1.000 30.731 29.700 0.052 0.000 1.008 246 E HN 0.418 nan 8.360 nan 0.000 0.420 247 H N -0.061 119.031 119.070 0.037 0.000 3.012 247 H HA 0.402 4.958 4.556 0.001 0.000 0.367 247 H C -1.125 174.230 175.328 0.045 0.000 1.211 247 H CA -0.579 55.501 56.048 0.053 0.000 1.139 247 H CB 1.264 31.085 29.762 0.099 0.000 1.838 247 H HN 0.211 nan 8.280 nan 0.000 0.550 248 K N 1.717 121.884 120.400 -0.388 0.000 2.340 248 K HA 0.714 5.035 4.320 0.001 0.000 0.244 248 K C -0.771 175.671 176.600 -0.263 0.000 0.973 248 K CA -1.065 55.084 56.287 -0.229 0.000 0.828 248 K CB 2.331 34.737 32.500 -0.156 0.000 1.226 248 K HN 0.693 nan 8.250 nan 0.000 0.437 249 A N 0.380 123.125 122.820 -0.126 0.000 2.561 249 A HA 0.330 4.651 4.320 0.001 0.000 0.234 249 A C 1.195 178.690 177.584 -0.148 0.000 1.055 249 A CA 1.389 53.359 52.037 -0.112 0.000 0.756 249 A CB -0.875 18.084 19.000 -0.068 0.000 0.986 249 A HN 0.981 nan 8.150 nan 0.000 0.505 250 G N 0.998 109.702 108.800 -0.160 0.000 2.179 250 G HA2 -0.229 3.732 3.960 0.001 0.000 0.260 250 G HA3 -0.229 3.732 3.960 0.001 0.000 0.260 250 G C 0.102 174.907 174.900 -0.158 0.000 0.977 250 G CA 0.630 45.641 45.100 -0.149 0.000 0.641 250 G HN 0.932 nan 8.290 nan 0.000 0.533 251 E N 2.013 122.087 120.200 -0.210 0.000 2.081 251 E HA 0.371 4.721 4.350 0.001 0.000 0.276 251 E C -1.978 174.660 176.600 0.062 0.000 0.950 251 E CA -2.061 54.230 56.400 -0.180 0.000 0.776 251 E CB 1.866 31.297 29.700 -0.448 0.000 1.094 251 E HN 0.280 nan 8.360 nan 0.000 0.402 252 P HA 0.045 nan 4.420 nan 0.000 0.273 252 P C -0.613 176.849 177.300 0.270 0.000 1.250 252 P CA -0.233 62.942 63.100 0.125 0.000 0.793 252 P CB 1.081 32.822 31.700 0.068 0.000 1.011 253 V N -0.343 119.741 119.914 0.284 0.000 2.760 253 V HA 0.654 4.775 4.120 0.001 0.000 0.309 253 V C 0.483 176.649 176.094 0.120 0.000 1.077 253 V CA 0.275 62.697 62.300 0.204 0.000 0.910 253 V CB 0.936 32.896 31.823 0.229 0.000 1.008 253 V HN 1.156 nan 8.190 nan 0.000 0.424 254 G N 3.064 111.864 108.800 0.001 0.000 2.828 254 G HA2 -0.194 3.766 3.960 0.001 0.000 0.463 254 G HA3 -0.194 3.766 3.960 0.001 0.000 0.463 254 G C -0.801 174.080 174.900 -0.031 0.000 1.394 254 G CA -0.550 44.500 45.100 -0.084 0.000 0.862 254 G HN 0.753 nan 8.290 nan 0.000 0.540 255 Y N 0.868 121.212 120.300 0.073 0.000 2.597 255 Y HA 0.315 4.866 4.550 0.001 0.000 0.336 255 Y C 1.972 177.915 175.900 0.071 0.000 1.216 255 Y CA 1.625 59.766 58.100 0.069 0.000 1.463 255 Y CB 0.664 39.167 38.460 0.072 0.000 1.303 255 Y HN 2.123 nan 8.280 nan 0.000 0.576 256 G N 1.307 110.250 108.800 0.238 0.000 2.189 256 G HA2 -0.203 3.758 3.960 0.001 0.000 0.267 256 G HA3 -0.203 3.758 3.960 0.001 0.000 0.267 256 G C 1.062 176.034 174.900 0.120 0.000 0.975 256 G CA 0.540 45.729 45.100 0.149 0.000 0.644 256 G HN 1.838 nan 8.290 nan 0.000 0.537 257 G N -1.158 107.715 108.800 0.123 0.000 2.341 257 G HA2 -0.182 3.779 3.960 0.001 0.000 0.292 257 G HA3 -0.182 3.779 3.960 0.001 0.000 0.292 257 G C 1.197 176.165 174.900 0.113 0.000 1.021 257 G CA 1.528 46.690 45.100 0.104 0.000 0.905 257 G HN 1.429 nan 8.290 nan 0.000 0.508 258 T N -1.747 112.895 114.554 0.147 0.000 2.721 258 T HA -0.120 4.230 4.350 0.001 0.000 0.268 258 T C 0.808 175.642 174.700 0.222 0.000 1.038 258 T CA 1.844 64.043 62.100 0.165 0.000 1.145 258 T CB 0.040 69.013 68.868 0.175 0.000 0.858 258 T HN 0.655 nan 8.240 nan 0.000 0.459 259 W N 0.793 122.117 121.300 0.040 0.000 2.785 259 W HA 0.549 5.209 4.660 0.001 0.000 0.333 259 W C -1.973 174.579 176.519 0.054 0.000 1.062 259 W CA -1.011 56.357 57.345 0.038 0.000 1.233 259 W CB 1.384 30.859 29.460 0.025 0.000 1.413 259 W HN -0.322 nan 8.180 nan 0.000 0.489 260 V N 4.971 124.428 119.914 -0.763 0.000 2.540 260 V HA 0.384 4.504 4.120 0.001 0.000 0.302 260 V C 0.012 175.355 176.094 -1.252 0.000 1.035 260 V CA -0.947 60.928 62.300 -0.708 0.000 0.873 260 V CB 1.412 33.027 31.823 -0.347 0.000 0.992 260 V HN 0.540 nan 8.190 nan 0.000 0.428 261 S N 2.285 117.368 115.700 -1.028 0.000 2.565 261 S HA 0.236 4.707 4.470 0.001 0.000 0.276 261 S C 0.855 175.265 174.600 -0.316 0.000 1.326 261 S CA -0.319 57.439 58.200 -0.736 0.000 1.045 261 S CB 0.752 63.901 63.200 -0.085 0.000 0.918 261 S HN 0.830 nan 8.310 nan 0.000 0.505 262 E N 1.980 122.078 120.200 -0.171 0.000 2.474 262 E HA 0.097 4.448 4.350 0.001 0.000 0.195 262 E C -0.134 176.449 176.600 -0.028 0.000 1.039 262 E CA 0.017 56.364 56.400 -0.087 0.000 0.881 262 E CB 0.369 30.041 29.700 -0.048 0.000 0.970 262 E HN 0.576 nan 8.360 nan 0.000 0.486 263 R N -0.495 120.011 120.500 0.010 0.000 2.710 263 R HA 0.320 4.661 4.340 0.001 0.000 0.270 263 R C -1.473 174.863 176.300 0.061 0.000 1.021 263 R CA -0.902 55.218 56.100 0.034 0.000 0.889 263 R CB 0.137 30.470 30.300 0.054 0.000 1.243 263 R HN -0.305 nan 8.270 nan 0.000 0.464 264 D N 0.363 120.787 120.400 0.039 0.000 2.424 264 D HA 0.406 5.046 4.640 0.001 0.000 0.244 264 D C -0.320 176.036 176.300 0.092 0.000 1.134 264 D CA 0.646 54.675 54.000 0.047 0.000 0.881 264 D CB 1.437 42.251 40.800 0.022 0.000 1.191 264 D HN 0.558 nan 8.370 nan 0.000 0.445 265 T N 1.295 115.932 114.554 0.140 0.000 2.648 265 T HA 0.511 4.862 4.350 0.001 0.000 0.304 265 T C -1.334 173.446 174.700 0.134 0.000 1.312 265 T CA -0.716 61.467 62.100 0.138 0.000 1.023 265 T CB 0.973 69.953 68.868 0.187 0.000 1.612 265 T HN 0.266 nan 8.240 nan 0.000 0.487 266 R N 1.222 121.775 120.500 0.088 0.000 2.534 266 R HA 0.652 4.993 4.340 0.001 0.000 0.301 266 R C -0.993 175.314 176.300 0.011 0.000 0.961 266 R CA -0.697 55.435 56.100 0.054 0.000 0.871 266 R CB 1.547 31.863 30.300 0.026 0.000 1.170 266 R HN 0.428 nan 8.270 nan 0.000 0.446 267 L N 1.639 122.852 121.223 -0.018 0.000 2.317 267 L HA 0.589 4.930 4.340 0.001 0.000 0.281 267 L C 0.680 177.499 176.870 -0.085 0.000 1.024 267 L CA -0.819 53.965 54.840 -0.093 0.000 0.810 267 L CB 1.918 43.878 42.059 -0.165 0.000 1.240 267 L HN 0.706 nan 8.230 nan 0.000 0.427 268 G N 1.881 110.617 108.800 -0.107 0.000 2.388 268 G HA2 0.581 4.542 3.960 0.001 0.000 0.330 268 G HA3 0.581 4.542 3.960 0.001 0.000 0.330 268 G C -0.992 173.839 174.900 -0.115 0.000 1.142 268 G CA -0.352 44.691 45.100 -0.096 0.000 0.908 268 G HN 0.291 nan 8.290 nan 0.000 0.473 269 V N 2.136 121.990 119.914 -0.101 0.000 2.384 269 V HA 0.363 4.484 4.120 0.001 0.000 0.287 269 V C 0.024 176.051 176.094 -0.112 0.000 1.020 269 V CA -0.648 61.586 62.300 -0.110 0.000 0.850 269 V CB 1.428 33.195 31.823 -0.093 0.000 0.987 269 V HN 0.555 nan 8.190 nan 0.000 0.436 270 V N 3.568 123.401 119.914 -0.134 0.000 2.481 270 V HA 0.545 4.665 4.120 0.001 0.000 0.286 270 V C 0.835 176.845 176.094 -0.140 0.000 1.042 270 V CA -0.516 61.698 62.300 -0.145 0.000 0.928 270 V CB 1.660 33.370 31.823 -0.188 0.000 0.986 270 V HN 0.965 nan 8.190 nan 0.000 0.462 271 A N 5.711 128.455 122.820 -0.126 0.000 3.063 271 A HA 0.636 4.957 4.320 0.001 0.000 0.263 271 A C -0.140 177.363 177.584 -0.134 0.000 1.736 271 A CA 0.097 52.066 52.037 -0.115 0.000 1.408 271 A CB -0.834 18.109 19.000 -0.095 0.000 1.108 271 A HN 0.836 nan 8.150 nan 0.000 0.621 272 M N 0.844 120.350 119.600 -0.156 0.000 2.365 272 M HA 0.628 5.108 4.480 0.001 0.000 0.288 272 M C -0.409 175.796 176.300 -0.158 0.000 1.152 272 M CA 0.143 55.339 55.300 -0.173 0.000 0.948 272 M CB 1.551 33.994 32.600 -0.263 0.000 1.729 272 M HN 0.562 nan 8.290 nan 0.000 0.487 273 G N 2.132 110.875 108.800 -0.096 0.000 2.706 273 G HA2 0.391 4.352 3.960 0.001 0.000 0.307 273 G HA3 0.391 4.352 3.960 0.001 0.000 0.307 273 G C -0.840 174.082 174.900 0.037 0.000 1.307 273 G CA -0.079 44.974 45.100 -0.078 0.000 0.790 273 G HN 0.964 nan 8.290 nan 0.000 0.503 274 Y N -0.872 119.500 120.300 0.121 0.000 2.529 274 Y HA 0.342 4.892 4.550 0.001 0.000 0.290 274 Y C 1.961 177.900 175.900 0.066 0.000 1.177 274 Y CA 0.502 58.668 58.100 0.109 0.000 1.305 274 Y CB 0.002 38.517 38.460 0.092 0.000 1.047 274 Y HN 0.442 nan 8.280 nan 0.000 0.522 275 G N 0.185 108.912 108.800 -0.122 0.000 2.744 275 G HA2 -0.089 3.872 3.960 0.001 0.000 0.211 275 G HA3 -0.089 3.872 3.960 0.001 0.000 0.211 275 G C 1.042 175.948 174.900 0.010 0.000 1.143 275 G CA 0.641 45.721 45.100 -0.034 0.000 0.788 275 G HN 0.431 nan 8.290 nan 0.000 0.534 276 D N -0.564 119.849 120.400 0.021 0.000 2.423 276 D HA 0.164 4.804 4.640 0.001 0.000 0.212 276 D C 1.852 178.188 176.300 0.061 0.000 1.060 276 D CA 0.944 54.955 54.000 0.019 0.000 0.872 276 D CB 0.973 41.765 40.800 -0.013 0.000 1.012 276 D HN 0.372 nan 8.370 nan 0.000 0.503 277 G N 0.817 109.691 108.800 0.123 0.000 2.227 277 G HA2 -0.224 3.737 3.960 0.001 0.000 0.168 277 G HA3 -0.224 3.737 3.960 0.001 0.000 0.168 277 G C -0.153 174.858 174.900 0.186 0.000 1.006 277 G CA -0.527 44.658 45.100 0.141 0.000 0.684 277 G HN 0.271 nan 8.290 nan 0.000 0.489 278 Y N 3.973 124.342 120.300 0.115 0.000 2.402 278 Y HA 0.472 5.023 4.550 0.001 0.000 0.333 278 Y C -1.595 174.421 175.900 0.193 0.000 1.076 278 Y CA -1.626 56.564 58.100 0.149 0.000 1.299 278 Y CB 0.907 39.406 38.460 0.065 0.000 1.197 278 Y HN 0.076 nan 8.280 nan 0.000 0.517 279 P HA -0.073 nan 4.420 nan 0.000 0.261 279 P C 0.015 177.376 177.300 0.103 0.000 1.183 279 P CA 0.339 63.392 63.100 -0.078 0.000 0.761 279 P CB 0.700 32.286 31.700 -0.190 0.000 0.785 280 R N 3.790 124.357 120.500 0.111 0.000 2.189 280 R HA -0.056 4.285 4.340 0.001 0.000 0.218 280 R C 1.853 178.204 176.300 0.086 0.000 1.074 280 R CA 1.228 57.410 56.100 0.136 0.000 0.991 280 R CB -0.403 29.811 30.300 -0.143 0.000 0.883 280 R HN 0.505 nan 8.270 nan 0.000 0.457 281 A N 0.751 123.591 122.820 0.034 0.000 2.168 281 A HA 0.215 4.536 4.320 0.001 0.000 0.215 281 A C 0.961 178.578 177.584 0.055 0.000 1.152 281 A CA 0.587 52.640 52.037 0.027 0.000 0.716 281 A CB -0.241 18.756 19.000 -0.006 0.000 0.794 281 A HN 0.398 nan 8.150 nan 0.000 0.465 282 A N 2.084 124.957 122.820 0.089 0.000 2.553 282 A HA 0.417 4.738 4.320 0.001 0.000 0.258 282 A C -1.868 175.785 177.584 0.115 0.000 1.069 282 A CA -0.629 51.484 52.037 0.125 0.000 0.767 282 A CB -0.406 18.764 19.000 0.283 0.000 0.997 282 A HN 0.397 nan 8.150 nan 0.000 0.512 283 P HA 0.188 nan 4.420 nan 0.000 0.276 283 P C -0.124 177.212 177.300 0.059 0.000 1.244 283 P CA -0.399 62.746 63.100 0.074 0.000 0.801 283 P CB 0.814 32.553 31.700 0.064 0.000 1.006 284 S N 0.151 115.882 115.700 0.051 0.000 2.558 284 S HA 0.331 4.802 4.470 0.001 0.000 0.288 284 S C 1.525 176.122 174.600 -0.004 0.000 1.318 284 S CA 1.260 59.449 58.200 -0.019 0.000 1.056 284 S CB -0.410 62.804 63.200 0.023 0.000 0.853 284 S HN 0.940 nan 8.310 nan 0.000 0.505 285 G N 2.183 110.948 108.800 -0.058 0.000 2.254 285 G HA2 -0.245 3.715 3.960 0.001 0.000 0.225 285 G HA3 -0.245 3.715 3.960 0.001 0.000 0.225 285 G C 0.259 175.162 174.900 0.005 0.000 1.003 285 G CA 0.009 45.101 45.100 -0.015 0.000 0.622 285 G HN 0.771 nan 8.290 nan 0.000 0.507 286 T N 5.063 119.632 114.554 0.025 0.000 2.908 286 T HA 0.424 4.774 4.350 0.001 0.000 0.301 286 T C -1.758 172.973 174.700 0.051 0.000 1.019 286 T CA 0.487 62.625 62.100 0.063 0.000 1.152 286 T CB 1.385 70.326 68.868 0.122 0.000 0.966 286 T HN 0.359 nan 8.240 nan 0.000 0.540 287 P HA 0.327 nan 4.420 nan 0.000 0.276 287 P C -0.867 176.471 177.300 0.064 0.000 1.230 287 P CA -0.305 62.824 63.100 0.048 0.000 0.776 287 P CB 1.020 32.752 31.700 0.053 0.000 0.888 288 V N 4.716 124.641 119.914 0.018 0.000 2.851 288 V HA 0.380 4.501 4.120 0.001 0.000 0.307 288 V C -1.199 174.885 176.094 -0.018 0.000 1.129 288 V CA -1.067 61.232 62.300 -0.002 0.000 0.932 288 V CB 2.009 33.793 31.823 -0.066 0.000 1.024 288 V HN 0.296 nan 8.190 nan 0.000 0.426 289 L N 6.444 127.658 121.223 -0.014 0.000 2.265 289 L HA 0.613 4.953 4.340 0.001 0.000 0.288 289 L C -0.656 176.189 176.870 -0.041 0.000 1.058 289 L CA -0.642 54.186 54.840 -0.019 0.000 0.809 289 L CB 1.608 43.665 42.059 -0.003 0.000 1.179 289 L HN 0.460 nan 8.230 nan 0.000 0.429 290 V N 3.911 123.801 119.914 -0.040 0.000 2.378 290 V HA 0.277 4.398 4.120 0.001 0.000 0.288 290 V C 0.209 176.282 176.094 -0.035 0.000 1.016 290 V CA -0.673 61.598 62.300 -0.048 0.000 0.840 290 V CB 1.240 33.030 31.823 -0.055 0.000 0.994 290 V HN 0.885 nan 8.190 nan 0.000 0.431 291 N N 4.043 122.722 118.700 -0.034 0.000 2.735 291 N HA -0.204 4.536 4.740 0.001 0.000 0.248 291 N C 1.172 176.670 175.510 -0.019 0.000 1.083 291 N CA 1.341 54.376 53.050 -0.026 0.000 0.703 291 N CB -0.873 37.599 38.487 -0.024 0.000 1.005 291 N HN 1.527 nan 8.380 nan 0.000 0.550 292 G N -0.447 108.341 108.800 -0.018 0.000 2.168 292 G HA2 -0.356 3.604 3.960 0.001 0.000 0.257 292 G HA3 -0.356 3.604 3.960 0.001 0.000 0.257 292 G C -0.031 174.864 174.900 -0.007 0.000 0.997 292 G CA 0.755 45.848 45.100 -0.010 0.000 0.708 292 G HN 0.652 nan 8.290 nan 0.000 0.520 293 R N 0.565 121.058 120.500 -0.011 0.000 2.561 293 R HA 0.442 4.783 4.340 0.001 0.000 0.297 293 R C -0.449 175.844 176.300 -0.011 0.000 0.969 293 R CA -0.653 55.442 56.100 -0.009 0.000 0.879 293 R CB 1.132 31.425 30.300 -0.011 0.000 1.178 293 R HN 0.371 nan 8.270 nan 0.000 0.445 294 E N 3.777 123.974 120.200 -0.005 0.000 2.324 294 E HA 0.213 4.563 4.350 0.001 0.000 0.271 294 E C -0.639 175.952 176.600 -0.015 0.000 1.028 294 E CA -0.396 56.002 56.400 -0.005 0.000 0.890 294 E CB 0.804 30.508 29.700 0.006 0.000 1.004 294 E HN 0.418 nan 8.360 nan 0.000 0.431 295 V N 2.143 122.040 119.914 -0.029 0.000 2.962 295 V HA 0.706 4.827 4.120 0.001 0.000 0.313 295 V C -2.654 173.403 176.094 -0.063 0.000 1.099 295 V CA -2.383 59.888 62.300 -0.048 0.000 0.971 295 V CB 1.654 33.439 31.823 -0.064 0.000 1.028 295 V HN 0.624 nan 8.190 nan 0.000 0.430 296 P HA 0.511 nan 4.420 nan 0.000 0.284 296 P C -0.465 176.725 177.300 -0.184 0.000 1.258 296 P CA -0.547 62.488 63.100 -0.107 0.000 0.824 296 P CB 1.664 33.303 31.700 -0.102 0.000 1.038 297 I N 2.045 122.521 120.570 -0.158 0.000 2.529 297 I HA 0.132 4.303 4.170 0.001 0.000 0.284 297 I C 0.513 176.428 176.117 -0.337 0.000 1.082 297 I CA -0.395 60.788 61.300 -0.196 0.000 1.406 297 I CB 1.049 38.999 38.000 -0.083 0.000 1.405 297 I HN 0.152 nan 8.210 nan 0.000 0.548 298 V N 3.150 122.774 119.914 -0.483 0.000 2.483 298 V HA 0.990 5.111 4.120 0.001 0.000 0.297 298 V C 0.020 175.889 176.094 -0.376 0.000 1.027 298 V CA -0.267 61.529 62.300 -0.840 0.000 0.855 298 V CB 0.671 31.415 31.823 -1.799 0.000 0.995 298 V HN 1.134 nan 8.190 nan 0.000 0.424 299 G N 3.239 111.982 108.800 -0.096 0.000 2.661 299 G HA2 0.005 3.966 3.960 0.001 0.000 0.685 299 G HA3 0.005 3.966 3.960 0.001 0.000 0.685 299 G C -0.635 174.303 174.900 0.064 0.000 1.298 299 G CA -0.331 44.819 45.100 0.083 0.000 0.855 299 G HN 1.415 nan 8.290 nan 0.000 0.560 300 R N -0.475 120.095 120.500 0.116 0.000 2.347 300 R HA 0.511 4.851 4.340 0.001 0.000 0.304 300 R C 0.648 177.049 176.300 0.168 0.000 1.072 300 R CA -0.238 55.953 56.100 0.151 0.000 0.980 300 R CB 0.748 31.166 30.300 0.197 0.000 0.986 300 R HN 0.775 nan 8.270 nan 0.000 0.448 301 V N 5.373 125.399 119.914 0.187 0.000 2.493 301 V HA 0.168 4.289 4.120 0.001 0.000 0.292 301 V C 0.832 177.109 176.094 0.305 0.000 1.016 301 V CA 0.624 63.050 62.300 0.210 0.000 1.097 301 V CB 0.248 32.254 31.823 0.304 0.000 0.947 301 V HN 0.969 nan 8.190 nan 0.000 0.479 302 A N 5.330 128.263 122.820 0.188 0.000 2.274 302 A HA 0.555 4.875 4.320 0.001 0.000 0.297 302 A C 1.237 178.654 177.584 -0.278 0.000 1.191 302 A CA -0.314 51.836 52.037 0.189 0.000 0.889 302 A CB 0.504 19.607 19.000 0.170 0.000 1.294 302 A HN 0.852 nan 8.150 nan 0.000 0.506 303 M N -0.931 118.317 119.600 -0.587 0.000 2.159 303 M HA -0.114 4.367 4.480 0.001 0.000 0.263 303 M C 0.089 176.080 176.300 -0.514 0.000 1.063 303 M CA 2.199 56.824 55.300 -1.124 0.000 1.110 303 M CB -0.102 32.143 32.600 -0.592 0.000 1.374 303 M HN 0.737 nan 8.290 nan 0.000 0.411 304 D N -1.111 119.133 120.400 -0.260 0.000 2.498 304 D HA 0.242 4.883 4.640 0.001 0.000 0.223 304 D C 0.166 176.388 176.300 -0.130 0.000 1.125 304 D CA 0.310 54.212 54.000 -0.163 0.000 0.835 304 D CB 0.806 41.539 40.800 -0.111 0.000 1.086 304 D HN 0.365 nan 8.370 nan 0.000 0.510 305 M N 0.614 120.143 119.600 -0.119 0.000 2.631 305 M HA 0.521 5.002 4.480 0.001 0.000 0.288 305 M C -1.289 174.945 176.300 -0.110 0.000 1.260 305 M CA -0.634 54.598 55.300 -0.114 0.000 0.842 305 M CB 3.486 36.025 32.600 -0.102 0.000 1.743 305 M HN -0.309 nan 8.290 nan 0.000 0.461 306 I N 0.554 121.040 120.570 -0.140 0.000 2.571 306 I HA 0.384 4.555 4.170 0.001 0.000 0.289 306 I C -1.272 174.748 176.117 -0.161 0.000 1.115 306 I CA -0.641 60.568 61.300 -0.152 0.000 1.045 306 I CB 2.176 40.034 38.000 -0.237 0.000 1.238 306 I HN 0.677 nan 8.210 nan 0.000 0.424 307 C N 5.727 124.930 119.300 -0.161 0.000 2.365 307 C HA 0.762 5.223 4.460 0.001 0.000 0.351 307 C C 0.244 175.093 174.990 -0.235 0.000 1.240 307 C CA -0.573 58.332 59.018 -0.190 0.000 2.062 307 C CB 0.998 28.620 27.740 -0.197 0.000 2.387 307 C HN 0.544 nan 8.230 nan 0.000 0.537 308 V N -0.178 119.598 119.914 -0.231 0.000 2.962 308 V HA 0.615 4.735 4.120 0.001 0.000 0.313 308 V C -0.985 174.960 176.094 -0.248 0.000 1.099 308 V CA -0.466 61.689 62.300 -0.242 0.000 0.971 308 V CB 1.955 33.674 31.823 -0.174 0.000 1.028 308 V HN 0.726 nan 8.190 nan 0.000 0.430 309 D N 2.092 122.331 120.400 -0.267 0.000 2.347 309 D HA 0.462 5.102 4.640 0.001 0.000 0.235 309 D C 0.669 176.911 176.300 -0.096 0.000 1.149 309 D CA -0.057 53.826 54.000 -0.195 0.000 0.850 309 D CB 1.419 42.090 40.800 -0.215 0.000 1.061 309 D HN 0.640 nan 8.370 nan 0.000 0.487 310 L N 2.558 123.744 121.223 -0.061 0.000 2.298 310 L HA 0.359 4.700 4.340 0.001 0.000 0.209 310 L C 1.307 178.173 176.870 -0.006 0.000 1.084 310 L CA 0.324 55.143 54.840 -0.035 0.000 0.816 310 L CB -0.201 41.837 42.059 -0.035 0.000 0.967 310 L HN 0.603 nan 8.230 nan 0.000 0.460 311 G N -0.537 108.272 108.800 0.015 0.000 2.525 311 G HA2 -0.085 3.875 3.960 0.001 0.000 0.685 311 G HA3 -0.085 3.875 3.960 0.001 0.000 0.685 311 G C -2.457 172.465 174.900 0.037 0.000 1.285 311 G CA -0.415 44.705 45.100 0.033 0.000 0.849 311 G HN -0.171 nan 8.290 nan 0.000 0.653 312 P HA -0.152 nan 4.420 nan 0.000 0.217 312 P C 0.849 178.165 177.300 0.028 0.000 1.151 312 P CA 1.623 64.748 63.100 0.042 0.000 0.849 312 P CB 0.247 31.970 31.700 0.039 0.000 0.787 313 Q N -1.209 118.603 119.800 0.020 0.000 2.155 313 Q HA 0.444 4.785 4.340 0.001 0.000 0.273 313 Q C -0.098 175.906 176.000 0.008 0.000 0.857 313 Q CA -0.359 55.452 55.803 0.013 0.000 1.116 313 Q CB 0.406 29.151 28.738 0.011 0.000 1.209 313 Q HN 0.135 nan 8.270 nan 0.000 0.460 314 A N 0.510 123.335 122.820 0.007 0.000 2.477 314 A HA 0.085 4.405 4.320 0.001 0.000 0.246 314 A C 0.490 178.072 177.584 -0.003 0.000 1.078 314 A CA 0.179 52.216 52.037 0.000 0.000 0.770 314 A CB 0.406 19.403 19.000 -0.004 0.000 1.011 314 A HN 0.399 nan 8.150 nan 0.000 0.494 315 Q N 0.731 120.527 119.800 -0.006 0.000 2.188 315 Q HA 0.053 4.393 4.340 0.001 0.000 0.212 315 Q C -0.623 175.370 176.000 -0.012 0.000 0.846 315 Q CA -0.210 55.589 55.803 -0.007 0.000 0.989 315 Q CB 0.302 29.037 28.738 -0.006 0.000 1.114 315 Q HN 0.808 nan 8.270 nan 0.000 0.488 316 D N 1.547 121.938 120.400 -0.016 0.000 2.368 316 D HA 0.148 4.789 4.640 0.001 0.000 0.240 316 D C 0.062 176.348 176.300 -0.023 0.000 1.169 316 D CA 0.712 54.699 54.000 -0.023 0.000 0.906 316 D CB 0.948 41.730 40.800 -0.030 0.000 1.187 316 D HN -0.028 nan 8.370 nan 0.000 0.435 317 K N -0.326 120.058 120.400 -0.027 0.000 2.533 317 K HA 0.526 4.847 4.320 0.001 0.000 0.272 317 K C -1.019 175.562 176.600 -0.032 0.000 0.985 317 K CA -0.979 55.292 56.287 -0.026 0.000 0.876 317 K CB 1.917 34.405 32.500 -0.020 0.000 1.452 317 K HN 0.439 nan 8.250 nan 0.000 0.439 318 A N 0.365 123.166 122.820 -0.032 0.000 2.584 318 A HA 0.357 4.677 4.320 0.001 0.000 0.239 318 A C 1.209 178.772 177.584 -0.035 0.000 1.043 318 A CA 1.682 53.697 52.037 -0.036 0.000 0.756 318 A CB -0.950 18.030 19.000 -0.032 0.000 0.963 318 A HN 1.031 nan 8.150 nan 0.000 0.511 319 G N 1.955 110.731 108.800 -0.041 0.000 2.254 319 G HA2 -0.185 3.776 3.960 0.001 0.000 0.225 319 G HA3 -0.185 3.776 3.960 0.001 0.000 0.225 319 G C -0.010 174.866 174.900 -0.040 0.000 1.003 319 G CA 0.237 45.314 45.100 -0.038 0.000 0.622 319 G HN 0.836 nan 8.290 nan 0.000 0.507 320 D N 3.267 123.642 120.400 -0.041 0.000 2.414 320 D HA 0.402 5.043 4.640 0.001 0.000 0.242 320 D C -1.715 174.555 176.300 -0.050 0.000 1.129 320 D CA -0.677 53.298 54.000 -0.041 0.000 0.885 320 D CB 0.975 41.752 40.800 -0.038 0.000 1.198 320 D HN 0.275 nan 8.370 nan 0.000 0.437 321 P HA 0.014 nan 4.420 nan 0.000 0.268 321 P C -0.658 176.605 177.300 -0.062 0.000 1.204 321 P CA -0.119 62.949 63.100 -0.054 0.000 0.768 321 P CB 0.750 32.424 31.700 -0.044 0.000 0.842 322 V N 5.058 124.925 119.914 -0.078 0.000 2.656 322 V HA 0.439 4.559 4.120 0.001 0.000 0.307 322 V C 0.351 176.385 176.094 -0.101 0.000 1.051 322 V CA -0.642 61.603 62.300 -0.091 0.000 0.893 322 V CB 2.136 33.889 31.823 -0.117 0.000 0.999 322 V HN 0.411 nan 8.190 nan 0.000 0.426 323 I N 4.774 125.292 120.570 -0.085 0.000 2.410 323 I HA 0.273 4.444 4.170 0.001 0.000 0.286 323 I C 0.447 176.521 176.117 -0.072 0.000 1.009 323 I CA -0.502 60.748 61.300 -0.083 0.000 1.111 323 I CB 1.964 39.945 38.000 -0.031 0.000 1.262 323 I HN 0.456 nan 8.210 nan 0.000 0.443 324 L N 5.597 126.732 121.223 -0.146 0.000 2.179 324 L HA 0.060 4.401 4.340 0.001 0.000 0.208 324 L C -0.080 176.911 176.870 0.202 0.000 1.096 324 L CA 1.409 56.206 54.840 -0.072 0.000 0.779 324 L CB -0.803 41.098 42.059 -0.263 0.000 0.922 324 L HN 0.775 nan 8.230 nan 0.000 0.443 325 W N -2.886 118.450 121.300 0.060 0.000 3.499 325 W HA 0.540 5.201 4.660 0.001 0.000 0.288 325 W C -0.263 176.274 176.519 0.030 0.000 1.258 325 W CA -0.447 56.928 57.345 0.051 0.000 1.203 325 W CB 0.025 29.523 29.460 0.064 0.000 1.325 325 W HN 0.082 nan 8.180 nan 0.000 0.564 326 G N 0.193 109.205 108.800 0.353 0.000 2.374 326 G HA2 -0.103 3.857 3.960 0.001 0.000 0.067 326 G HA3 -0.103 3.857 3.960 0.001 0.000 0.067 326 G C 0.489 175.473 174.900 0.140 0.000 1.023 326 G CA 0.270 45.510 45.100 0.233 0.000 1.131 326 G HN 0.887 nan 8.290 nan 0.000 0.436 327 E N 0.205 120.457 120.200 0.087 0.000 2.019 327 E HA -0.045 4.305 4.350 0.001 0.000 0.208 327 E C 2.104 178.736 176.600 0.052 0.000 1.030 327 E CA 2.086 58.520 56.400 0.057 0.000 0.856 327 E CB -0.747 28.973 29.700 0.034 0.000 0.781 327 E HN 0.683 nan 8.360 nan 0.000 0.471 328 G N -0.127 108.700 108.800 0.046 0.000 3.383 328 G HA2 0.277 4.237 3.960 0.001 0.000 0.251 328 G HA3 0.277 4.237 3.960 0.001 0.000 0.251 328 G C -0.356 174.577 174.900 0.055 0.000 1.203 328 G CA -0.217 44.907 45.100 0.040 0.000 0.852 328 G HN 0.185 nan 8.290 nan 0.000 0.531 329 L N 0.158 121.431 121.223 0.083 0.000 2.564 329 L HA 0.424 4.764 4.340 0.001 0.000 0.259 329 L C -2.710 174.243 176.870 0.139 0.000 1.101 329 L CA -1.688 53.215 54.840 0.106 0.000 0.900 329 L CB 2.025 44.160 42.059 0.126 0.000 1.110 329 L HN -0.217 nan 8.230 nan 0.000 0.468 330 P HA 0.016 nan 4.420 nan 0.000 0.266 330 P C 1.032 178.336 177.300 0.006 0.000 1.195 330 P CA 0.176 63.311 63.100 0.059 0.000 0.768 330 P CB 1.043 32.763 31.700 0.032 0.000 0.838 331 V N 3.000 122.842 119.914 -0.119 0.000 2.688 331 V HA -0.256 3.865 4.120 0.001 0.000 0.256 331 V C 1.581 177.517 176.094 -0.262 0.000 1.084 331 V CA 2.077 64.124 62.300 -0.422 0.000 1.103 331 V CB -0.890 30.439 31.823 -0.824 0.000 0.688 331 V HN 0.511 nan 8.190 nan 0.000 0.480 332 E N -0.112 120.011 120.200 -0.129 0.000 2.204 332 E HA -0.197 4.154 4.350 0.001 0.000 0.194 332 E C 2.245 178.821 176.600 -0.041 0.000 0.989 332 E CA 1.088 57.445 56.400 -0.071 0.000 0.824 332 E CB -0.258 29.431 29.700 -0.018 0.000 0.756 332 E HN 0.480 nan 8.360 nan 0.000 0.477 333 R N 0.617 121.105 120.500 -0.021 0.000 2.090 333 R HA -0.020 4.321 4.340 0.001 0.000 0.228 333 R C 0.671 176.977 176.300 0.009 0.000 1.110 333 R CA 0.743 56.848 56.100 0.008 0.000 0.973 333 R CB -0.183 30.137 30.300 0.032 0.000 0.869 333 R HN 0.003 nan 8.270 nan 0.000 0.440 340 V N 1.297 121.189 119.914 -0.037 0.000 2.427 340 V HA 0.254 4.374 4.120 0.001 0.000 0.286 340 V C 0.568 176.635 176.094 -0.045 0.000 1.034 340 V CA -0.579 61.692 62.300 -0.048 0.000 0.893 340 V CB 1.723 33.501 31.823 -0.076 0.000 0.982 340 V HN 0.310 nan 8.190 nan 0.000 0.452 341 S N 3.478 119.168 115.700 -0.016 0.000 2.552 341 S HA 0.208 4.679 4.470 0.001 0.000 0.289 341 S C 1.465 176.073 174.600 0.014 0.000 1.304 341 S CA 0.128 58.347 58.200 0.032 0.000 1.063 341 S CB 1.018 64.257 63.200 0.064 0.000 0.848 341 S HN 1.038 nan 8.310 nan 0.000 0.499 342 A N 5.014 127.844 122.820 0.017 0.000 2.019 342 A HA -0.034 4.286 4.320 0.001 0.000 0.219 342 A C 1.594 179.147 177.584 -0.052 0.000 1.164 342 A CA 1.402 53.379 52.037 -0.100 0.000 0.644 342 A CB -0.860 18.069 19.000 -0.117 0.000 0.805 342 A HN 0.960 nan 8.150 nan 0.000 0.449 343 Y N -0.358 119.920 120.300 -0.037 0.000 2.181 343 Y HA -0.190 4.361 4.550 0.001 0.000 0.288 343 Y C 2.507 178.364 175.900 -0.072 0.000 1.146 343 Y CA 1.898 59.991 58.100 -0.012 0.000 1.164 343 Y CB -0.204 38.252 38.460 -0.008 0.000 0.982 343 Y HN 0.527 nan 8.280 nan 0.000 0.515 344 E N 0.083 120.340 120.200 0.094 0.000 2.076 344 E HA -0.140 4.210 4.350 0.001 0.000 0.190 344 E C 2.105 178.694 176.600 -0.018 0.000 0.979 344 E CA 0.649 57.056 56.400 0.013 0.000 0.807 344 E CB -0.228 29.469 29.700 -0.004 0.000 0.761 344 E HN 0.406 nan 8.360 nan 0.000 0.454 345 L N 1.355 122.529 121.223 -0.083 0.000 1.990 345 L HA -0.230 4.110 4.340 0.001 0.000 0.213 345 L C 2.753 179.608 176.870 -0.024 0.000 1.072 345 L CA 1.755 56.500 54.840 -0.158 0.000 0.755 345 L CB -0.652 41.106 42.059 -0.502 0.000 0.889 345 L HN 0.413 nan 8.230 nan 0.000 0.432 346 I N -4.322 116.200 120.570 -0.080 0.000 2.761 346 I HA -0.115 4.055 4.170 0.001 0.000 0.261 346 I C 1.995 178.141 176.117 0.049 0.000 1.198 346 I CA 1.200 62.537 61.300 0.062 0.000 1.482 346 I CB -0.459 37.551 38.000 0.017 0.000 1.100 346 I HN 0.085 nan 8.210 nan 0.000 0.445 347 T N 0.156 114.719 114.554 0.015 0.000 2.983 347 T HA 0.093 4.444 4.350 0.001 0.000 0.250 347 T C 1.409 176.110 174.700 0.003 0.000 1.037 347 T CA 0.213 62.303 62.100 -0.018 0.000 1.142 347 T CB -0.106 68.699 68.868 -0.104 0.000 0.876 347 T HN 0.220 nan 8.240 nan 0.000 0.455 348 R N 1.987 122.498 120.500 0.019 0.000 4.556 348 R HA 0.284 4.625 4.340 0.001 0.000 0.197 348 R C -0.906 175.428 176.300 0.057 0.000 1.791 348 R CA -0.035 56.081 56.100 0.027 0.000 1.526 348 R CB -0.903 29.408 30.300 0.017 0.000 1.410 348 R HN 0.368 nan 8.270 nan 0.000 0.826 349 L N 0.536 121.791 121.223 0.053 0.000 2.334 349 L HA 0.419 4.760 4.340 0.001 0.000 0.272 349 L C 0.889 177.782 176.870 0.038 0.000 1.020 349 L CA -0.870 54.004 54.840 0.056 0.000 0.812 349 L CB 1.931 44.017 42.059 0.045 0.000 1.264 349 L HN 0.262 nan 8.230 nan 0.000 0.439 350 T N -2.947 111.629 114.554 0.036 0.000 2.881 350 T HA 0.151 4.501 4.350 0.001 0.000 0.278 350 T C 1.021 175.730 174.700 0.016 0.000 0.982 350 T CA -0.180 61.937 62.100 0.029 0.000 0.989 350 T CB 1.408 70.297 68.868 0.035 0.000 1.058 350 T HN 0.657 nan 8.240 nan 0.000 0.529 351 S N -0.610 115.100 115.700 0.016 0.000 2.603 351 S HA -0.038 4.432 4.470 0.001 0.000 0.229 351 S C 1.736 176.339 174.600 0.003 0.000 0.972 351 S CA 0.053 58.260 58.200 0.012 0.000 0.935 351 S CB -0.585 62.624 63.200 0.015 0.000 0.769 351 S HN 0.782 nan 8.310 nan 0.000 0.536 352 R N 1.032 121.531 120.500 -0.002 0.000 2.153 352 R HA 0.129 4.470 4.340 0.001 0.000 0.218 352 R C -0.216 176.070 176.300 -0.024 0.000 1.072 352 R CA 0.358 56.451 56.100 -0.012 0.000 0.990 352 R CB -0.074 30.217 30.300 -0.016 0.000 0.889 352 R HN 0.346 nan 8.270 nan 0.000 0.452 353 V N 2.601 122.499 119.914 -0.027 0.000 2.470 353 V HA 0.189 4.309 4.120 0.001 0.000 0.276 353 V C 0.604 176.673 176.094 -0.042 0.000 1.040 353 V CA -0.302 61.970 62.300 -0.047 0.000 1.008 353 V CB 0.801 32.591 31.823 -0.056 0.000 0.990 353 V HN 0.328 nan 8.190 nan 0.000 0.477 354 A N 7.637 130.426 122.820 -0.051 0.000 2.366 354 A HA 0.669 4.990 4.320 0.001 0.000 0.249 354 A C -0.024 177.521 177.584 -0.064 0.000 1.084 354 A CA -0.253 51.759 52.037 -0.042 0.000 0.794 354 A CB 0.269 19.243 19.000 -0.043 0.000 1.034 354 A HN 0.721 nan 8.150 nan 0.000 0.491 355 M N 1.634 121.206 119.600 -0.048 0.000 2.190 355 M HA 0.374 4.855 4.480 0.001 0.000 0.312 355 M C -0.607 175.603 176.300 -0.150 0.000 0.990 355 M CA -0.018 55.213 55.300 -0.116 0.000 0.927 355 M CB 1.345 33.940 32.600 -0.009 0.000 1.571 355 M HN 0.652 nan 8.290 nan 0.000 0.427 356 K N 2.332 122.557 120.400 -0.291 0.000 2.259 356 K HA 0.667 4.988 4.320 0.001 0.000 0.249 356 K C -1.687 174.637 176.600 -0.461 0.000 0.942 356 K CA -0.588 55.569 56.287 -0.216 0.000 0.816 356 K CB 2.453 34.886 32.500 -0.111 0.000 1.155 356 K HN 0.478 nan 8.250 nan 0.000 0.428 357 Y N 0.714 121.032 120.300 0.031 0.000 2.361 357 Y HA 0.309 4.860 4.550 0.001 0.000 0.337 357 Y C -0.222 175.700 175.900 0.036 0.000 0.965 357 Y CA -1.027 57.099 58.100 0.043 0.000 1.091 357 Y CB 1.866 40.353 38.460 0.045 0.000 1.182 357 Y HN 0.226 nan 8.280 nan 0.000 0.450 358 V N -0.071 119.930 119.914 0.144 0.000 2.769 358 V HA 0.771 4.892 4.120 0.001 0.000 0.312 358 V C -0.697 175.458 176.094 0.101 0.000 1.061 358 V CA -0.930 61.429 62.300 0.098 0.000 0.931 358 V CB 1.782 33.636 31.823 0.052 0.000 1.010 358 V HN 0.855 nan 8.190 nan 0.000 0.433 359 D N 0.000 120.446 120.400 0.077 0.000 6.856 359 D HA 0.000 4.641 4.640 0.001 0.000 0.175 359 D CA 0.000 54.039 54.000 0.065 0.000 0.868 359 D CB 0.000 40.836 40.800 0.061 0.000 0.688 359 D HN 0.000 nan 8.370 nan 0.000 0.683