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 2inz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRLLLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.476 177.584 -0.180 0.000 1.274 1 A CA 0.000 51.891 52.037 -0.243 0.000 0.836 1 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 2 S N 0.256 115.829 115.700 -0.211 0.000 2.606 2 S HA 0.698 5.167 4.470 -0.001 0.000 0.257 2 S C 0.302 174.881 174.600 -0.034 0.000 1.327 2 S CA 0.107 58.259 58.200 -0.080 0.000 0.984 2 S CB 0.482 63.663 63.200 -0.032 0.000 0.941 2 S HN 0.547 nan 8.310 nan 0.000 0.576 3 R N -0.293 120.187 120.500 -0.034 0.000 2.664 3 R HA 0.418 4.758 4.340 -0.001 0.000 0.266 3 R C -1.727 174.538 176.300 -0.059 0.000 1.046 3 R CA -0.617 55.450 56.100 -0.054 0.000 0.885 3 R CB 1.028 31.294 30.300 -0.057 0.000 1.254 3 R HN 0.424 nan 8.270 nan 0.000 0.465 4 L N 2.285 123.455 121.223 -0.089 0.000 2.334 4 L HA 0.495 4.834 4.340 -0.001 0.000 0.273 4 L C -0.444 176.378 176.870 -0.080 0.000 1.013 4 L CA -1.068 53.725 54.840 -0.078 0.000 0.816 4 L CB 1.746 43.755 42.059 -0.082 0.000 1.278 4 L HN 0.339 nan 8.230 nan 0.000 0.431 5 L N 4.304 125.496 121.223 -0.051 0.000 2.281 5 L HA 0.429 4.769 4.340 -0.001 0.000 0.285 5 L C -0.433 176.421 176.870 -0.026 0.000 1.074 5 L CA -0.165 54.655 54.840 -0.033 0.000 0.817 5 L CB 0.975 43.021 42.059 -0.021 0.000 1.168 5 L HN 0.553 nan 8.230 nan 0.000 0.434 6 L N 4.640 125.857 121.223 -0.010 0.000 2.416 6 L HA 0.307 4.646 4.340 -0.001 0.000 0.262 6 L C 1.633 178.516 176.870 0.022 0.000 1.093 6 L CA -0.510 54.337 54.840 0.010 0.000 0.801 6 L CB 0.746 42.831 42.059 0.043 0.000 1.191 6 L HN 0.631 nan 8.230 nan 0.000 0.459 7 N N 0.355 119.073 118.700 0.030 0.000 2.515 7 N HA -0.131 4.609 4.740 -0.001 0.000 0.191 7 N C 0.462 176.001 175.510 0.049 0.000 1.182 7 N CA 0.640 53.711 53.050 0.036 0.000 0.879 7 N CB -0.364 38.147 38.487 0.040 0.000 0.984 7 N HN 0.788 nan 8.380 nan 0.000 0.453 8 N N -1.073 117.654 118.700 0.045 0.000 2.236 8 N HA 0.191 4.931 4.740 -0.001 0.000 0.196 8 N C 1.076 176.599 175.510 0.022 0.000 1.114 8 N CA 0.168 53.238 53.050 0.034 0.000 0.859 8 N CB 0.678 39.171 38.487 0.010 0.000 0.982 8 N HN 0.117 nan 8.380 nan 0.000 0.493 9 G N -0.553 108.261 108.800 0.025 0.000 2.195 9 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.246 9 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.246 9 G C 0.260 175.175 174.900 0.024 0.000 0.984 9 G CA 0.005 45.115 45.100 0.018 0.000 0.633 9 G HN 0.724 nan 8.290 nan 0.000 0.525 10 A N 0.007 122.854 122.820 0.045 0.000 2.272 10 A HA 0.728 5.048 4.320 -0.001 0.000 0.275 10 A C 0.326 177.948 177.584 0.063 0.000 1.096 10 A CA -0.071 52.014 52.037 0.079 0.000 0.822 10 A CB 0.621 19.710 19.000 0.148 0.000 1.088 10 A HN 0.235 nan 8.150 nan 0.000 0.495 11 K N 0.837 121.277 120.400 0.067 0.000 2.292 11 K HA 0.434 4.753 4.320 -0.001 0.000 0.257 11 K C -1.170 175.360 176.600 -0.117 0.000 0.940 11 K CA -0.156 56.122 56.287 -0.016 0.000 0.811 11 K CB 1.927 34.423 32.500 -0.007 0.000 1.120 11 K HN 0.796 nan 8.250 nan 0.000 0.428 12 M N 4.155 123.563 119.600 -0.319 0.000 2.227 12 M HA 0.318 4.798 4.480 -0.001 0.000 0.335 12 M C -2.554 173.482 176.300 -0.439 0.000 1.053 12 M CA -1.874 52.957 55.300 -0.782 0.000 0.973 12 M CB 1.814 33.846 32.600 -0.946 0.000 1.623 12 M HN 0.084 nan 8.290 nan 0.000 0.434 13 P HA 0.037 nan 4.420 nan 0.000 0.266 13 P C 0.396 177.716 177.300 0.033 0.000 1.215 13 P CA 0.320 63.382 63.100 -0.063 0.000 0.763 13 P CB 0.365 32.118 31.700 0.089 0.000 0.806 14 I N 3.337 123.942 120.570 0.058 0.000 2.614 14 I HA -0.119 4.051 4.170 -0.001 0.000 0.258 14 I C 0.536 176.728 176.117 0.125 0.000 1.189 14 I CA 0.878 62.221 61.300 0.072 0.000 1.462 14 I CB 0.188 38.222 38.000 0.056 0.000 1.092 14 I HN 0.203 nan 8.210 nan 0.000 0.442 15 L N 0.510 121.843 121.223 0.183 0.000 2.329 15 L HA 0.730 5.069 4.340 -0.001 0.000 0.279 15 L C -0.095 176.900 176.870 0.210 0.000 1.014 15 L CA -0.084 54.842 54.840 0.144 0.000 0.814 15 L CB 1.441 43.546 42.059 0.077 0.000 1.257 15 L HN -0.037 nan 8.230 nan 0.000 0.424 16 G N 3.668 112.525 108.800 0.095 0.000 2.694 16 G HA2 0.536 4.496 3.960 -0.001 0.000 0.290 16 G HA3 0.536 4.496 3.960 -0.001 0.000 0.290 16 G C -2.198 172.788 174.900 0.144 0.000 1.386 16 G CA -0.776 44.274 45.100 -0.084 0.000 0.872 16 G HN 0.681 nan 8.290 nan 0.000 0.475 17 L N 1.274 122.562 121.223 0.108 0.000 2.282 17 L HA 0.759 5.098 4.340 -0.001 0.000 0.288 17 L C 0.706 177.577 176.870 0.001 0.000 1.033 17 L CA -0.192 54.660 54.840 0.020 0.000 0.807 17 L CB 1.125 43.059 42.059 -0.208 0.000 1.209 17 L HN 0.672 nan 8.230 nan 0.000 0.423 18 G N 1.673 110.491 108.800 0.030 0.000 2.448 18 G HA2 0.455 4.415 3.960 -0.001 0.000 0.285 18 G HA3 0.455 4.415 3.960 -0.001 0.000 0.285 18 G C 0.277 175.194 174.900 0.029 0.000 1.176 18 G CA 0.258 45.395 45.100 0.061 0.000 0.852 18 G HN 0.773 nan 8.290 nan 0.000 0.530 19 T N -2.737 111.848 114.554 0.053 0.000 3.209 19 T HA 0.075 4.425 4.350 -0.001 0.000 0.295 19 T C -0.127 174.498 174.700 -0.125 0.000 0.977 19 T CA -0.517 61.592 62.100 0.016 0.000 0.922 19 T CB -0.136 68.803 68.868 0.119 0.000 1.152 19 T HN 0.447 nan 8.240 nan 0.000 0.527 20 W N 3.495 124.418 121.300 -0.628 0.000 2.368 20 W HA 0.518 5.178 4.660 -0.001 0.000 0.316 20 W C 0.523 176.794 176.519 -0.413 0.000 1.375 20 W CA -0.705 56.041 57.345 -0.998 0.000 1.261 20 W CB 0.022 28.814 29.460 -1.115 0.000 1.298 20 W HN 0.409 nan 8.180 nan 0.000 0.539 21 K N 2.314 122.445 120.400 -0.449 0.000 3.533 21 K HA -0.154 4.165 4.320 -0.001 0.000 0.289 21 K C 0.111 176.566 176.600 -0.243 0.000 1.317 21 K CA 0.947 56.954 56.287 -0.466 0.000 0.967 21 K CB -1.703 30.325 32.500 -0.787 0.000 1.323 21 K HN 0.377 nan 8.250 nan 0.000 0.477 22 S N 2.537 118.144 115.700 -0.157 0.000 2.422 22 S HA 0.259 4.729 4.470 -0.001 0.000 0.283 22 S C -2.192 172.382 174.600 -0.042 0.000 1.163 22 S CA -0.930 57.216 58.200 -0.091 0.000 1.054 22 S CB 0.775 63.938 63.200 -0.061 0.000 0.967 22 S HN 0.001 nan 8.310 nan 0.000 0.499 23 P HA 0.150 nan 4.420 nan 0.000 0.269 23 P C -1.995 175.306 177.300 0.001 0.000 1.215 23 P CA -1.272 61.818 63.100 -0.018 0.000 0.780 23 P CB 0.006 31.690 31.700 -0.026 0.000 0.898 24 P HA -0.072 nan 4.420 nan 0.000 0.220 24 P C 1.269 178.576 177.300 0.012 0.000 1.148 24 P CA 1.519 64.633 63.100 0.023 0.000 0.803 24 P CB -0.200 31.519 31.700 0.032 0.000 0.782 25 G N -1.096 107.707 108.800 0.004 0.000 2.985 25 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.209 25 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.209 25 G C 1.145 176.040 174.900 -0.008 0.000 1.165 25 G CA 0.168 45.267 45.100 -0.001 0.000 0.776 25 G HN 0.298 nan 8.290 nan 0.000 0.541 26 Q N -1.234 118.559 119.800 -0.012 0.000 2.210 26 Q HA 0.211 4.550 4.340 -0.001 0.000 0.252 26 Q C 2.019 178.006 176.000 -0.023 0.000 0.811 26 Q CA -0.119 55.672 55.803 -0.020 0.000 0.953 26 Q CB 0.814 29.534 28.738 -0.029 0.000 1.136 26 Q HN 0.232 nan 8.270 nan 0.000 0.491 27 V N 0.483 120.388 119.914 -0.016 0.000 2.591 27 V HA -0.156 3.964 4.120 -0.001 0.000 0.249 27 V C 1.802 177.887 176.094 -0.015 0.000 1.053 27 V CA 2.124 64.414 62.300 -0.017 0.000 1.068 27 V CB -0.020 31.804 31.823 0.001 0.000 0.689 27 V HN 0.358 nan 8.190 nan 0.000 0.462 28 T N 0.066 114.616 114.554 -0.008 0.000 2.684 28 T HA -0.210 4.140 4.350 -0.001 0.000 0.267 28 T C 1.802 176.491 174.700 -0.019 0.000 1.036 28 T CA 1.974 64.069 62.100 -0.008 0.000 1.148 28 T CB -0.230 68.636 68.868 -0.003 0.000 0.863 28 T HN 0.465 nan 8.240 nan 0.000 0.436 29 E N 1.045 121.233 120.200 -0.021 0.000 2.110 29 E HA 0.035 4.385 4.350 -0.001 0.000 0.193 29 E C 2.210 178.785 176.600 -0.040 0.000 0.988 29 E CA 1.096 57.480 56.400 -0.026 0.000 0.804 29 E CB -0.513 29.173 29.700 -0.023 0.000 0.745 29 E HN 0.464 nan 8.360 nan 0.000 0.458 30 A N -0.301 122.490 122.820 -0.048 0.000 1.930 30 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 30 A C 2.407 179.931 177.584 -0.101 0.000 1.175 30 A CA 1.429 53.422 52.037 -0.074 0.000 0.627 30 A CB -0.436 18.520 19.000 -0.074 0.000 0.815 30 A HN 0.180 nan 8.150 nan 0.000 0.443 31 V N -0.164 119.705 119.914 -0.075 0.000 2.488 31 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 31 V C 2.372 178.429 176.094 -0.062 0.000 1.046 31 V CA 2.088 64.343 62.300 -0.075 0.000 1.053 31 V CB -0.579 31.224 31.823 -0.034 0.000 0.679 31 V HN 0.512 nan 8.190 nan 0.000 0.458 32 K N -0.105 120.268 120.400 -0.044 0.000 2.032 32 K HA -0.147 4.172 4.320 -0.001 0.000 0.209 32 K C 2.064 178.639 176.600 -0.042 0.000 1.048 32 K CA 1.505 57.773 56.287 -0.033 0.000 0.927 32 K CB -0.375 32.110 32.500 -0.025 0.000 0.712 32 K HN 0.310 nan 8.250 nan 0.000 0.441 33 V N 1.142 121.023 119.914 -0.055 0.000 2.358 33 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 33 V C 2.294 178.342 176.094 -0.077 0.000 1.047 33 V CA 1.970 64.236 62.300 -0.057 0.000 1.035 33 V CB -0.672 31.118 31.823 -0.055 0.000 0.658 33 V HN 0.374 nan 8.190 nan 0.000 0.452 34 A N 0.121 122.853 122.820 -0.146 0.000 1.883 34 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 34 A C 2.192 179.768 177.584 -0.013 0.000 1.186 34 A CA 2.130 54.019 52.037 -0.248 0.000 0.624 34 A CB -0.582 18.102 19.000 -0.528 0.000 0.822 34 A HN 0.500 nan 8.150 nan 0.000 0.444 35 I N -0.342 120.220 120.570 -0.014 0.000 2.286 35 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 35 I C 1.857 177.973 176.117 -0.002 0.000 1.115 35 I CA 1.424 62.742 61.300 0.030 0.000 1.392 35 I CB -0.518 37.495 38.000 0.021 0.000 1.065 35 I HN 0.254 nan 8.210 nan 0.000 0.418 36 D N 0.593 120.978 120.400 -0.025 0.000 2.117 36 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 36 D C 2.288 178.538 176.300 -0.082 0.000 0.987 36 D CA 1.130 55.107 54.000 -0.039 0.000 0.829 36 D CB -0.213 40.568 40.800 -0.033 0.000 0.961 36 D HN 0.116 nan 8.370 nan 0.000 0.460 37 V N -0.683 119.165 119.914 -0.110 0.000 2.759 37 V HA 0.045 4.165 4.120 -0.001 0.000 0.256 37 V C 1.837 177.559 176.094 -0.620 0.000 1.080 37 V CA 1.569 63.716 62.300 -0.255 0.000 1.101 37 V CB 0.083 31.821 31.823 -0.142 0.000 0.698 37 V HN 0.483 nan 8.190 nan 0.000 0.477 38 G N -2.370 106.199 108.800 -0.386 0.000 2.273 38 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.162 38 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.162 38 G C -0.069 174.799 174.900 -0.053 0.000 1.006 38 G CA -0.477 44.409 45.100 -0.356 0.000 0.704 38 G HN 0.397 nan 8.290 nan 0.000 0.487 39 Y N 1.101 121.343 120.300 -0.097 0.000 2.610 39 Y HA 0.400 4.950 4.550 -0.000 0.000 0.332 39 Y C 1.690 177.666 175.900 0.126 0.000 1.201 39 Y CA 0.144 58.323 58.100 0.132 0.000 1.465 39 Y CB 0.617 39.141 38.460 0.105 0.000 1.283 39 Y HN -0.030 nan 8.280 nan 0.000 0.563 40 R N 1.835 122.536 120.500 0.335 0.000 2.572 40 R HA 0.098 4.438 4.340 -0.001 0.000 0.370 40 R C -0.904 175.610 176.300 0.357 0.000 1.005 40 R CA -0.100 56.161 56.100 0.268 0.000 1.146 40 R CB 0.073 30.492 30.300 0.199 0.000 1.390 40 R HN 0.751 nan 8.270 nan 0.000 0.553 41 H N 0.311 119.544 119.070 0.272 0.000 3.018 41 H HA 0.373 4.928 4.556 -0.001 0.000 0.334 41 H C -1.074 174.412 175.328 0.264 0.000 0.983 41 H CA -0.597 55.622 56.048 0.284 0.000 1.363 41 H CB 1.244 31.146 29.762 0.234 0.000 1.668 41 H HN -0.165 nan 8.280 nan 0.000 0.513 42 I N 4.198 125.003 120.570 0.392 0.000 2.406 42 I HA 0.116 4.286 4.170 -0.001 0.000 0.290 42 I C -0.254 175.998 176.117 0.224 0.000 0.999 42 I CA -0.537 60.876 61.300 0.187 0.000 1.124 42 I CB 1.461 39.544 38.000 0.137 0.000 1.289 42 I HN 0.715 nan 8.210 nan 0.000 0.441 43 D N 5.233 125.706 120.400 0.121 0.000 2.274 43 D HA 0.499 5.138 4.640 -0.001 0.000 0.239 43 D C -0.789 175.640 176.300 0.215 0.000 1.104 43 D CA 0.114 54.224 54.000 0.183 0.000 0.840 43 D CB 0.917 41.806 40.800 0.148 0.000 1.100 43 D HN 0.504 nan 8.370 nan 0.000 0.477 44 C N 2.748 122.157 119.300 0.182 0.000 2.822 44 C HA 1.052 5.511 4.460 -0.001 0.000 0.341 44 C C -0.348 174.615 174.990 -0.044 0.000 1.301 44 C CA -0.592 58.527 59.018 0.169 0.000 1.706 44 C CB 0.977 28.787 27.740 0.115 0.000 2.178 44 C HN 0.799 nan 8.230 nan 0.000 0.481 45 A N -0.857 121.824 122.820 -0.232 0.000 2.594 45 A HA 0.562 4.882 4.320 -0.001 0.000 0.296 45 A C -0.034 177.390 177.584 -0.268 0.000 1.056 45 A CA -0.237 51.529 52.037 -0.452 0.000 0.693 45 A CB 0.100 18.457 19.000 -1.072 0.000 1.278 45 A HN 1.076 nan 8.150 nan 0.000 0.408 46 H N 1.431 120.390 119.070 -0.185 0.000 2.353 46 H HA -0.129 4.426 4.556 -0.001 0.000 0.298 46 H C 1.569 176.745 175.328 -0.253 0.000 1.103 46 H CA 3.190 59.166 56.048 -0.120 0.000 1.293 46 H CB 0.282 30.016 29.762 -0.046 0.000 1.372 46 H HN 0.516 nan 8.280 nan 0.000 0.501 47 V N 0.264 119.824 119.914 -0.591 0.000 3.241 47 V HA -0.168 3.951 4.120 -0.001 0.000 0.269 47 V C 1.087 176.987 176.094 -0.322 0.000 1.151 47 V CA 1.119 62.799 62.300 -1.033 0.000 1.158 47 V CB -0.836 30.067 31.823 -1.533 0.000 0.764 47 V HN 0.492 nan 8.190 nan 0.000 0.508 48 Y N 0.037 120.256 120.300 -0.136 0.000 2.519 48 Y HA 0.181 4.730 4.550 -0.001 0.000 0.287 48 Y C 1.764 177.705 175.900 0.069 0.000 1.128 48 Y CA -0.305 57.830 58.100 0.059 0.000 1.282 48 Y CB -0.713 37.830 38.460 0.137 0.000 1.027 48 Y HN 0.427 nan 8.280 nan 0.000 0.551 49 Q N 0.280 120.167 119.800 0.145 0.000 2.503 49 Q HA -0.279 4.060 4.340 -0.001 0.000 0.267 49 Q C 0.022 176.098 176.000 0.128 0.000 1.030 49 Q CA 0.977 56.855 55.803 0.125 0.000 1.041 49 Q CB -2.180 26.654 28.738 0.161 0.000 1.406 49 Q HN 0.886 nan 8.270 nan 0.000 0.524 50 N N -2.589 116.197 118.700 0.143 0.000 2.217 50 N HA 0.119 4.859 4.740 -0.001 0.000 0.239 50 N C 0.424 175.999 175.510 0.108 0.000 1.330 50 N CA -0.403 52.718 53.050 0.118 0.000 0.838 50 N CB 0.499 39.058 38.487 0.119 0.000 1.287 50 N HN 0.096 nan 8.380 nan 0.000 0.498 51 E N 1.056 121.323 120.200 0.112 0.000 2.204 51 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 51 E C 1.196 177.835 176.600 0.064 0.000 0.989 51 E CA 0.752 57.208 56.400 0.093 0.000 0.824 51 E CB -0.011 29.748 29.700 0.098 0.000 0.756 51 E HN 0.363 nan 8.360 nan 0.000 0.477 52 N N 1.324 120.062 118.700 0.064 0.000 2.120 52 N HA -0.189 4.550 4.740 -0.001 0.000 0.188 52 N C 1.440 176.971 175.510 0.034 0.000 1.024 52 N CA 1.425 54.501 53.050 0.044 0.000 0.852 52 N CB 0.122 38.637 38.487 0.047 0.000 1.003 52 N HN 0.032 nan 8.380 nan 0.000 0.424 53 E N -0.847 119.377 120.200 0.040 0.000 2.216 53 E HA 0.011 4.361 4.350 -0.001 0.000 0.192 53 E C 1.977 178.592 176.600 0.025 0.000 0.988 53 E CA 0.350 56.767 56.400 0.029 0.000 0.834 53 E CB -0.008 29.710 29.700 0.030 0.000 0.772 53 E HN 0.124 nan 8.360 nan 0.000 0.479 54 V N 0.477 120.412 119.914 0.036 0.000 2.358 54 V HA -0.175 3.945 4.120 -0.001 0.000 0.246 54 V C 2.241 178.345 176.094 0.017 0.000 1.047 54 V CA 1.973 64.291 62.300 0.031 0.000 1.035 54 V CB -0.982 30.873 31.823 0.052 0.000 0.658 54 V HN 0.435 nan 8.190 nan 0.000 0.452 55 G N -0.181 108.629 108.800 0.016 0.000 2.422 55 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.218 55 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.218 55 G C 1.657 176.555 174.900 -0.003 0.000 1.146 55 G CA 1.200 46.300 45.100 0.000 0.000 0.769 55 G HN 0.391 nan 8.290 nan 0.000 0.547 56 V N 1.423 121.339 119.914 0.003 0.000 2.343 56 V HA -0.138 3.982 4.120 -0.001 0.000 0.247 56 V C 3.288 179.380 176.094 -0.003 0.000 1.051 56 V CA 2.005 64.305 62.300 0.000 0.000 1.036 56 V CB -0.770 31.055 31.823 0.004 0.000 0.654 56 V HN 0.483 nan 8.190 nan 0.000 0.451 57 A N -0.066 122.753 122.820 -0.002 0.000 1.873 57 A HA -0.139 4.181 4.320 -0.001 0.000 0.215 57 A C 2.177 179.758 177.584 -0.006 0.000 1.186 57 A CA 1.779 53.813 52.037 -0.006 0.000 0.616 57 A CB -0.500 18.495 19.000 -0.008 0.000 0.823 57 A HN 0.490 nan 8.150 nan 0.000 0.442 58 I N -0.605 119.961 120.570 -0.006 0.000 2.179 58 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 58 I C 2.749 178.858 176.117 -0.013 0.000 1.088 58 I CA 1.207 62.502 61.300 -0.008 0.000 1.357 58 I CB -0.360 37.631 38.000 -0.015 0.000 1.051 58 I HN 0.330 nan 8.210 nan 0.000 0.409 59 Q N 0.639 120.429 119.800 -0.016 0.000 2.084 59 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 59 Q C 2.073 178.067 176.000 -0.010 0.000 0.978 59 Q CA 1.567 57.360 55.803 -0.016 0.000 0.844 59 Q CB -0.247 28.482 28.738 -0.015 0.000 0.898 59 Q HN 0.581 nan 8.270 nan 0.000 0.426 60 E N 0.092 120.288 120.200 -0.008 0.000 2.077 60 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 60 E C 1.841 178.438 176.600 -0.005 0.000 0.989 60 E CA 0.764 57.160 56.400 -0.006 0.000 0.800 60 E CB 0.195 29.892 29.700 -0.006 0.000 0.746 60 E HN 0.084 nan 8.360 nan 0.000 0.452 61 K N 0.543 120.940 120.400 -0.004 0.000 2.155 61 K HA -0.049 4.271 4.320 -0.001 0.000 0.203 61 K C 2.134 178.734 176.600 0.000 0.000 1.052 61 K CA 0.620 56.906 56.287 -0.001 0.000 0.948 61 K CB -0.377 32.124 32.500 0.002 0.000 0.728 61 K HN 0.189 nan 8.250 nan 0.000 0.448 62 L N 0.416 121.637 121.223 -0.003 0.000 2.027 62 L HA -0.068 4.271 4.340 -0.001 0.000 0.206 62 L C 2.745 179.614 176.870 -0.002 0.000 1.074 62 L CA 1.187 56.025 54.840 -0.003 0.000 0.745 62 L CB -0.396 41.657 42.059 -0.010 0.000 0.898 62 L HN 0.174 nan 8.230 nan 0.000 0.433 63 R N 0.543 121.040 120.500 -0.004 0.000 2.127 63 R HA -0.220 4.120 4.340 -0.001 0.000 0.238 63 R C 2.010 178.310 176.300 -0.001 0.000 1.134 63 R CA 1.652 57.750 56.100 -0.003 0.000 0.975 63 R CB -0.094 30.204 30.300 -0.004 0.000 0.865 63 R HN 0.381 nan 8.270 nan 0.000 0.447 64 E N -0.209 119.990 120.200 -0.001 0.000 2.481 64 E HA -0.098 4.252 4.350 -0.001 0.000 0.195 64 E C -0.166 176.435 176.600 0.001 0.000 1.047 64 E CA 0.167 56.567 56.400 -0.000 0.000 0.867 64 E CB 0.416 30.116 29.700 -0.001 0.000 0.858 64 E HN 0.252 nan 8.360 nan 0.000 0.513 65 Q N -1.705 118.097 119.800 0.003 0.000 2.460 65 Q HA -0.198 4.142 4.340 -0.001 0.000 0.248 65 Q C 1.226 177.230 176.000 0.006 0.000 0.847 65 Q CA 0.881 56.687 55.803 0.005 0.000 1.214 65 Q CB -2.377 26.364 28.738 0.004 0.000 1.523 65 Q HN 0.283 nan 8.270 nan 0.000 0.602 66 V N -0.572 119.346 119.914 0.006 0.000 2.358 66 V HA -0.105 4.014 4.120 -0.001 0.000 0.246 66 V C 1.330 177.431 176.094 0.012 0.000 1.047 66 V CA 1.898 64.202 62.300 0.006 0.000 1.035 66 V CB -0.056 31.769 31.823 0.004 0.000 0.658 66 V HN 0.353 nan 8.190 nan 0.000 0.452 67 V N -1.834 118.089 119.914 0.015 0.000 3.007 67 V HA 0.585 4.705 4.120 -0.001 0.000 0.311 67 V C -0.699 175.407 176.094 0.021 0.000 1.120 67 V CA -1.378 60.936 62.300 0.023 0.000 0.980 67 V CB 1.994 33.836 31.823 0.033 0.000 1.033 67 V HN 0.426 nan 8.190 nan 0.000 0.429 68 K N 1.171 121.587 120.400 0.027 0.000 2.095 68 K HA 0.608 4.927 4.320 -0.001 0.000 0.252 68 K C 0.640 177.260 176.600 0.034 0.000 0.977 68 K CA -0.832 55.471 56.287 0.027 0.000 0.900 68 K CB 2.032 34.549 32.500 0.028 0.000 1.060 68 K HN 0.582 nan 8.250 nan 0.000 0.449 69 R N 1.293 121.812 120.500 0.031 0.000 2.127 69 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 69 R C 0.937 177.276 176.300 0.065 0.000 1.134 69 R CA 1.968 58.082 56.100 0.023 0.000 0.975 69 R CB -0.443 29.865 30.300 0.015 0.000 0.865 69 R HN 0.832 nan 8.270 nan 0.000 0.447 70 E N 0.073 120.328 120.200 0.093 0.000 2.338 70 E HA -0.104 4.245 4.350 -0.001 0.000 0.197 70 E C 1.496 178.156 176.600 0.100 0.000 1.007 70 E CA 1.178 57.646 56.400 0.113 0.000 0.849 70 E CB -0.021 29.728 29.700 0.082 0.000 0.774 70 E HN 0.533 nan 8.360 nan 0.000 0.506 71 E N 0.023 120.273 120.200 0.083 0.000 2.216 71 E HA 0.019 4.369 4.350 -0.001 0.000 0.192 71 E C 0.131 176.803 176.600 0.120 0.000 0.988 71 E CA 0.112 56.565 56.400 0.088 0.000 0.834 71 E CB 0.214 29.955 29.700 0.067 0.000 0.772 71 E HN 0.226 nan 8.360 nan 0.000 0.479 72 L N 0.641 121.929 121.223 0.108 0.000 2.375 72 L HA 0.280 4.620 4.340 -0.001 0.000 0.271 72 L C -0.453 176.515 176.870 0.163 0.000 1.107 72 L CA -0.484 54.433 54.840 0.129 0.000 0.806 72 L CB 0.685 42.782 42.059 0.063 0.000 1.146 72 L HN -0.037 nan 8.230 nan 0.000 0.447 73 F N 3.915 123.904 119.950 0.064 0.000 2.513 73 F HA 0.463 4.990 4.527 -0.001 0.000 0.358 73 F C -0.560 175.286 175.800 0.076 0.000 1.118 73 F CA -0.677 57.337 58.000 0.024 0.000 1.037 73 F CB 0.715 39.669 39.000 -0.076 0.000 1.276 73 F HN 0.107 nan 8.300 nan 0.000 0.446 74 I N 6.896 127.382 120.570 -0.141 0.000 2.336 74 I HA 0.376 4.546 4.170 -0.001 0.000 0.292 74 I C -0.490 175.596 176.117 -0.052 0.000 0.991 74 I CA -0.895 60.396 61.300 -0.015 0.000 1.227 74 I CB 1.275 39.221 38.000 -0.089 0.000 1.366 74 I HN 0.138 nan 8.210 nan 0.000 0.466 75 V N 5.381 125.375 119.914 0.134 0.000 2.459 75 V HA 0.601 4.720 4.120 -0.001 0.000 0.295 75 V C 0.200 176.364 176.094 0.118 0.000 1.029 75 V CA -0.331 62.056 62.300 0.144 0.000 0.874 75 V CB 1.790 33.785 31.823 0.286 0.000 0.985 75 V HN 0.893 nan 8.190 nan 0.000 0.438 76 S N 3.749 119.529 115.700 0.134 0.000 2.811 76 S HA 0.791 5.261 4.470 -0.001 0.000 0.311 76 S C -1.279 173.380 174.600 0.098 0.000 1.152 76 S CA -0.818 57.459 58.200 0.129 0.000 0.864 76 S CB 1.987 65.288 63.200 0.168 0.000 1.226 76 S HN 0.728 nan 8.310 nan 0.000 0.541 77 K N 1.087 121.464 120.400 -0.038 0.000 2.501 77 K HA 0.438 4.758 4.320 -0.001 0.000 0.252 77 K C -1.698 174.778 176.600 -0.208 0.000 0.934 77 K CA -0.717 55.382 56.287 -0.313 0.000 0.797 77 K CB 1.960 34.170 32.500 -0.484 0.000 1.270 77 K HN 0.433 nan 8.250 nan 0.000 0.431 78 L N 3.603 124.552 121.223 -0.456 0.000 2.369 78 L HA 0.223 4.563 4.340 -0.001 0.000 0.279 78 L C -0.316 176.692 176.870 0.230 0.000 1.108 78 L CA 0.016 54.790 54.840 -0.111 0.000 0.852 78 L CB 0.202 42.113 42.059 -0.247 0.000 1.169 78 L HN 0.639 nan 8.230 nan 0.000 0.452 79 W N 5.765 127.184 121.300 0.197 0.000 2.129 79 W HA 0.104 4.763 4.660 -0.001 0.000 0.349 79 W C 0.766 177.322 176.519 0.063 0.000 1.279 79 W CA -0.960 56.466 57.345 0.134 0.000 1.306 79 W CB 1.339 30.869 29.460 0.117 0.000 1.140 79 W HN 0.651 nan 8.180 nan 0.000 0.613 80 C N 1.157 119.415 119.300 -1.737 0.000 2.432 80 C HA -0.179 4.281 4.460 -0.001 0.000 0.280 80 C C 2.504 176.850 174.990 -1.074 0.000 1.353 80 C CA 1.683 59.675 59.018 -1.711 0.000 1.766 80 C CB -1.817 24.257 27.740 -2.776 0.000 1.924 80 C HN 0.748 nan 8.230 nan 0.000 0.509 81 T N -3.096 111.038 114.554 -0.699 0.000 3.160 81 T HA -0.027 4.323 4.350 -0.001 0.000 0.257 81 T C 0.648 175.066 174.700 -0.469 0.000 1.147 81 T CA 0.811 62.663 62.100 -0.414 0.000 1.064 81 T CB -0.551 68.154 68.868 -0.271 0.000 0.949 81 T HN 0.654 nan 8.240 nan 0.000 0.526 82 Y N -0.205 120.122 120.300 0.044 0.000 2.720 82 Y HA 0.415 4.965 4.550 -0.000 0.000 0.268 82 Y C 1.804 177.801 175.900 0.161 0.000 1.142 82 Y CA -0.996 57.174 58.100 0.117 0.000 1.193 82 Y CB -0.223 38.318 38.460 0.135 0.000 1.176 82 Y HN 0.387 nan 8.280 nan 0.000 0.542 83 H N 0.034 119.115 119.070 0.017 0.000 2.502 83 H HA -0.010 4.545 4.556 -0.000 0.000 0.283 83 H C 0.419 175.771 175.328 0.041 0.000 1.015 83 H CA 0.028 56.084 56.048 0.012 0.000 1.298 83 H CB 0.615 30.348 29.762 -0.048 0.000 1.411 83 H HN 0.369 nan 8.280 nan 0.000 0.556 84 E N 1.652 121.951 120.200 0.164 0.000 2.415 84 E HA -0.055 4.295 4.350 -0.001 0.000 0.262 84 E C 0.962 177.618 176.600 0.093 0.000 1.038 84 E CA -0.194 56.271 56.400 0.109 0.000 0.921 84 E CB 1.184 30.935 29.700 0.085 0.000 0.950 84 E HN 0.149 nan 8.360 nan 0.000 0.438 85 K N 1.933 122.373 120.400 0.067 0.000 2.032 85 K HA -0.181 4.139 4.320 -0.001 0.000 0.218 85 K C 1.789 178.419 176.600 0.049 0.000 1.054 85 K CA 2.010 58.326 56.287 0.049 0.000 0.941 85 K CB -0.848 31.675 32.500 0.039 0.000 0.720 85 K HN 0.765 nan 8.250 nan 0.000 0.449 86 G N -0.218 108.615 108.800 0.054 0.000 2.848 86 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.208 86 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.208 86 G C 1.200 176.141 174.900 0.067 0.000 1.152 86 G CA 0.036 45.165 45.100 0.050 0.000 0.789 86 G HN 0.093 nan 8.290 nan 0.000 0.531 87 L N -0.158 121.124 121.223 0.099 0.000 2.638 87 L HA 0.269 4.609 4.340 -0.001 0.000 0.232 87 L C 2.526 179.481 176.870 0.141 0.000 1.099 87 L CA 0.445 55.376 54.840 0.151 0.000 0.883 87 L CB 0.548 42.750 42.059 0.238 0.000 1.136 87 L HN 0.015 nan 8.230 nan 0.000 0.492 88 V N -0.160 119.818 119.914 0.106 0.000 2.343 88 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 88 V C 2.575 178.694 176.094 0.042 0.000 1.051 88 V CA 1.782 64.137 62.300 0.091 0.000 1.036 88 V CB -0.442 31.417 31.823 0.060 0.000 0.654 88 V HN 0.443 nan 8.190 nan 0.000 0.451 89 K N 0.178 120.582 120.400 0.007 0.000 2.057 89 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 89 K C 2.188 178.751 176.600 -0.063 0.000 1.050 89 K CA 1.492 57.757 56.287 -0.037 0.000 0.935 89 K CB -0.564 31.917 32.500 -0.032 0.000 0.715 89 K HN 0.487 nan 8.250 nan 0.000 0.439 90 G N 0.475 109.252 108.800 -0.040 0.000 2.442 90 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.219 90 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.219 90 G C 1.539 176.344 174.900 -0.159 0.000 1.141 90 G CA 0.973 46.034 45.100 -0.065 0.000 0.763 90 G HN 0.436 nan 8.290 nan 0.000 0.554 91 A N -0.264 122.428 122.820 -0.214 0.000 1.930 91 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 91 A C 2.561 179.985 177.584 -0.268 0.000 1.175 91 A CA 1.733 53.512 52.037 -0.431 0.000 0.627 91 A CB -1.125 17.578 19.000 -0.494 0.000 0.815 91 A HN 0.497 nan 8.150 nan 0.000 0.443 92 C N -0.600 118.589 119.300 -0.185 0.000 2.446 92 C HA -0.102 4.358 4.460 -0.001 0.000 0.277 92 C C 2.751 177.565 174.990 -0.295 0.000 1.275 92 C CA 1.556 60.359 59.018 -0.358 0.000 1.727 92 C CB -1.357 26.117 27.740 -0.445 0.000 2.010 92 C HN 0.683 nan 8.230 nan 0.000 0.486 93 Q N 0.018 119.695 119.800 -0.205 0.000 2.172 93 Q HA -0.167 4.173 4.340 -0.001 0.000 0.200 93 Q C 2.161 178.079 176.000 -0.137 0.000 0.964 93 Q CA 1.450 57.161 55.803 -0.155 0.000 0.855 93 Q CB -0.091 28.582 28.738 -0.110 0.000 0.918 93 Q HN 0.562 nan 8.270 nan 0.000 0.444 94 K N 0.243 120.547 120.400 -0.159 0.000 2.057 94 K HA -0.069 4.251 4.320 -0.001 0.000 0.206 94 K C 1.910 178.445 176.600 -0.109 0.000 1.050 94 K CA 1.580 57.788 56.287 -0.133 0.000 0.935 94 K CB -0.369 32.017 32.500 -0.190 0.000 0.715 94 K HN -0.027 nan 8.250 nan 0.000 0.439 95 T N 1.107 115.573 114.554 -0.147 0.000 2.746 95 T HA -0.044 4.305 4.350 -0.001 0.000 0.267 95 T C 1.578 176.221 174.700 -0.096 0.000 1.039 95 T CA 1.388 63.435 62.100 -0.087 0.000 1.142 95 T CB -0.156 68.664 68.868 -0.081 0.000 0.866 95 T HN 0.130 nan 8.240 nan 0.000 0.444 96 L N 1.299 122.437 121.223 -0.142 0.000 2.141 96 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 96 L C 2.844 179.660 176.870 -0.090 0.000 1.094 96 L CA 1.392 56.152 54.840 -0.133 0.000 0.763 96 L CB -0.524 41.444 42.059 -0.152 0.000 0.908 96 L HN 0.381 nan 8.230 nan 0.000 0.437 97 S N -1.563 114.094 115.700 -0.071 0.000 2.395 97 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 97 S C 1.582 176.166 174.600 -0.026 0.000 1.027 97 S CA 0.720 58.892 58.200 -0.046 0.000 0.965 97 S CB -0.230 62.947 63.200 -0.037 0.000 0.812 97 S HN 0.304 nan 8.310 nan 0.000 0.482 98 D N 2.007 122.398 120.400 -0.015 0.000 2.117 98 D HA 0.024 4.664 4.640 -0.001 0.000 0.197 98 D C 1.839 178.140 176.300 0.001 0.000 0.987 98 D CA 1.011 55.017 54.000 0.011 0.000 0.829 98 D CB -0.326 40.501 40.800 0.044 0.000 0.961 98 D HN 0.401 nan 8.370 nan 0.000 0.460 99 L N -0.183 121.030 121.223 -0.018 0.000 2.418 99 L HA 0.042 4.382 4.340 -0.001 0.000 0.218 99 L C 0.433 177.276 176.870 -0.045 0.000 1.125 99 L CA 0.233 55.056 54.840 -0.028 0.000 0.835 99 L CB -0.166 41.866 42.059 -0.045 0.000 0.953 99 L HN -0.042 nan 8.230 nan 0.000 0.454 100 K N 0.568 120.939 120.400 -0.048 0.000 3.125 100 K HA -0.160 4.159 4.320 -0.001 0.000 0.268 100 K C -0.702 175.854 176.600 -0.074 0.000 1.078 100 K CA 0.322 56.579 56.287 -0.050 0.000 0.775 100 K CB -1.747 30.733 32.500 -0.034 0.000 1.253 100 K HN 0.244 nan 8.250 nan 0.000 0.486 101 L N -0.488 120.671 121.223 -0.105 0.000 2.286 101 L HA 0.385 4.725 4.340 -0.001 0.000 0.265 101 L C 1.085 177.877 176.870 -0.130 0.000 1.012 101 L CA -0.809 53.938 54.840 -0.155 0.000 0.818 101 L CB 1.254 43.165 42.059 -0.247 0.000 1.337 101 L HN 0.128 nan 8.230 nan 0.000 0.438 102 D N -1.693 118.637 120.400 -0.118 0.000 2.398 102 D HA 0.085 4.724 4.640 -0.001 0.000 0.210 102 D C -0.476 175.850 176.300 0.045 0.000 1.094 102 D CA 0.191 54.174 54.000 -0.029 0.000 0.839 102 D CB 0.163 40.979 40.800 0.027 0.000 0.963 102 D HN 0.396 nan 8.370 nan 0.000 0.506 103 Y N -1.545 118.686 120.300 -0.115 0.000 2.581 103 Y HA 0.578 5.127 4.550 -0.001 0.000 0.337 103 Y C -1.725 174.075 175.900 -0.166 0.000 1.108 103 Y CA -1.633 56.379 58.100 -0.146 0.000 1.033 103 Y CB 0.866 39.245 38.460 -0.136 0.000 1.318 103 Y HN -0.235 nan 8.280 nan 0.000 0.459 104 L N 3.069 124.218 121.223 -0.124 0.000 2.360 104 L HA 0.382 4.722 4.340 -0.001 0.000 0.271 104 L C 0.448 177.265 176.870 -0.089 0.000 1.057 104 L CA -0.594 54.129 54.840 -0.194 0.000 0.803 104 L CB 1.271 43.214 42.059 -0.194 0.000 1.207 104 L HN 0.840 nan 8.230 nan 0.000 0.445 105 D N 0.976 121.209 120.400 -0.277 0.000 2.162 105 D HA 0.040 4.680 4.640 -0.001 0.000 0.203 105 D C -0.099 175.964 176.300 -0.396 0.000 0.967 105 D CA 1.352 55.075 54.000 -0.462 0.000 0.840 105 D CB 0.672 40.751 40.800 -1.202 0.000 0.972 105 D HN 0.078 nan 8.370 nan 0.000 0.482 106 L N 0.140 121.197 121.223 -0.277 0.000 2.470 106 L HA 0.320 4.660 4.340 -0.001 0.000 0.268 106 L C -1.965 174.966 176.870 0.103 0.000 0.964 106 L CA -0.848 53.982 54.840 -0.017 0.000 0.839 106 L CB 2.163 44.312 42.059 0.151 0.000 1.276 106 L HN -0.221 nan 8.230 nan 0.000 0.403 107 Y N 5.215 125.476 120.300 -0.065 0.000 2.331 107 Y HA 0.719 5.268 4.550 -0.001 0.000 0.334 107 Y C -1.309 174.563 175.900 -0.047 0.000 0.960 107 Y CA -1.089 56.969 58.100 -0.069 0.000 1.130 107 Y CB 1.413 39.813 38.460 -0.100 0.000 1.164 107 Y HN 0.549 nan 8.280 nan 0.000 0.458 108 L N 6.347 127.403 121.223 -0.278 0.000 2.331 108 L HA 0.543 4.882 4.340 -0.001 0.000 0.275 108 L C -0.351 176.298 176.870 -0.367 0.000 1.022 108 L CA -1.074 53.618 54.840 -0.247 0.000 0.812 108 L CB 1.925 43.881 42.059 -0.171 0.000 1.257 108 L HN 0.489 nan 8.230 nan 0.000 0.435 109 I N 1.460 121.912 120.570 -0.196 0.000 2.421 109 I HA -0.020 4.150 4.170 -0.001 0.000 0.291 109 I C 1.289 177.430 176.117 0.039 0.000 1.089 109 I CA 0.117 61.366 61.300 -0.084 0.000 1.354 109 I CB 0.420 38.440 38.000 0.033 0.000 1.413 109 I HN 0.701 nan 8.210 nan 0.000 0.513 110 H N 5.613 124.660 119.070 -0.038 0.000 2.319 110 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 110 H C -0.274 174.926 175.328 -0.214 0.000 1.092 110 H CA 1.448 57.462 56.048 -0.055 0.000 1.302 110 H CB 0.404 30.266 29.762 0.166 0.000 1.373 110 H HN 0.530 nan 8.280 nan 0.000 0.497 111 W N -1.565 119.790 121.300 0.092 0.000 3.033 111 W HA 0.255 4.915 4.660 -0.000 0.000 0.336 111 W C -1.806 174.684 176.519 -0.048 0.000 1.173 111 W CA -2.029 55.282 57.345 -0.056 0.000 1.185 111 W CB 1.380 30.615 29.460 -0.375 0.000 1.425 111 W HN -0.130 nan 8.180 nan 0.000 0.536 112 P HA -0.034 nan 4.420 nan 0.000 0.233 112 P C 0.484 177.654 177.300 -0.217 0.000 1.167 112 P CA 0.865 63.733 63.100 -0.387 0.000 0.770 112 P CB 0.015 31.088 31.700 -1.045 0.000 0.837 113 T N -1.716 112.618 114.554 -0.367 0.000 2.749 113 T HA 0.564 4.913 4.350 -0.001 0.000 0.295 113 T C 0.632 174.819 174.700 -0.855 0.000 0.936 113 T CA -0.713 60.941 62.100 -0.742 0.000 1.060 113 T CB 1.307 69.622 68.868 -0.922 0.000 0.904 113 T HN 0.001 nan 8.240 nan 0.000 0.500 114 G N 2.951 111.466 108.800 -0.475 0.000 2.338 114 G HA2 0.566 4.526 3.960 -0.001 0.000 0.298 114 G HA3 0.566 4.526 3.960 -0.001 0.000 0.298 114 G C -0.850 174.019 174.900 -0.052 0.000 1.140 114 G CA -0.624 44.130 45.100 -0.577 0.000 0.860 114 G HN 0.577 nan 8.290 nan 0.000 0.470 115 F N 0.208 119.939 119.950 -0.366 0.000 2.497 115 F HA 0.505 5.031 4.527 -0.000 0.000 0.331 115 F C 0.813 176.521 175.800 -0.152 0.000 1.060 115 F CA -2.052 55.821 58.000 -0.213 0.000 0.989 115 F CB 1.601 40.436 39.000 -0.274 0.000 1.245 115 F HN 0.353 nan 8.300 nan 0.000 0.486 116 K N 3.838 124.306 120.400 0.113 0.000 2.484 116 K HA 0.104 4.423 4.320 -0.001 0.000 0.280 116 K C -2.446 174.167 176.600 0.021 0.000 1.013 116 K CA -1.122 55.190 56.287 0.041 0.000 1.029 116 K CB 0.179 32.690 32.500 0.019 0.000 0.902 116 K HN 0.194 nan 8.250 nan 0.000 0.481 117 P HA 0.134 nan 4.420 nan 0.000 0.269 117 P C -0.211 177.083 177.300 -0.010 0.000 1.209 117 P CA -0.042 63.032 63.100 -0.042 0.000 0.776 117 P CB 1.097 32.788 31.700 -0.015 0.000 0.876 118 G N 1.319 110.109 108.800 -0.017 0.000 2.327 118 G HA2 0.075 4.035 3.960 -0.001 0.000 0.291 118 G HA3 0.075 4.035 3.960 -0.001 0.000 0.291 118 G C 0.080 175.014 174.900 0.058 0.000 1.290 118 G CA -0.615 44.502 45.100 0.029 0.000 0.857 118 G HN 0.270 nan 8.290 nan 0.000 0.520 119 K N -0.053 120.379 120.400 0.053 0.000 2.228 119 K HA 0.093 4.412 4.320 -0.001 0.000 0.202 119 K C 0.366 176.937 176.600 -0.049 0.000 1.051 119 K CA 0.583 56.893 56.287 0.038 0.000 0.960 119 K CB 0.106 32.612 32.500 0.010 0.000 0.743 119 K HN 0.375 nan 8.250 nan 0.000 0.458 120 E N 0.803 120.997 120.200 -0.010 0.000 2.316 120 E HA -0.010 4.340 4.350 -0.001 0.000 0.275 120 E C 0.546 177.254 176.600 0.180 0.000 1.029 120 E CA 0.034 56.430 56.400 -0.007 0.000 0.871 120 E CB 0.458 30.190 29.700 0.052 0.000 1.022 120 E HN 0.017 nan 8.360 nan 0.000 0.418 121 F N 0.837 120.897 119.950 0.185 0.000 2.206 121 F HA -0.004 4.523 4.527 -0.000 0.000 0.298 121 F C 1.068 177.061 175.800 0.323 0.000 1.090 121 F CA 0.548 58.698 58.000 0.250 0.000 1.323 121 F CB -0.147 38.833 39.000 -0.033 0.000 1.028 121 F HN 0.304 nan 8.300 nan 0.000 0.492 122 F N 2.044 122.256 119.950 0.438 0.000 2.451 122 F HA 0.353 4.879 4.527 -0.001 0.000 0.367 122 F C -2.212 173.595 175.800 0.011 0.000 1.100 122 F CA -2.681 55.432 58.000 0.188 0.000 1.171 122 F CB 0.298 39.364 39.000 0.110 0.000 1.405 122 F HN -0.265 nan 8.300 nan 0.000 0.482 123 P HA 0.237 nan 4.420 nan 0.000 0.276 123 P C -0.723 176.560 177.300 -0.028 0.000 1.230 123 P CA 0.035 63.156 63.100 0.034 0.000 0.776 123 P CB 1.623 33.338 31.700 0.026 0.000 0.888 124 L N 2.379 123.595 121.223 -0.012 0.000 2.319 124 L HA 0.414 4.754 4.340 -0.001 0.000 0.267 124 L C 0.906 177.757 176.870 -0.031 0.000 1.011 124 L CA -0.957 53.864 54.840 -0.033 0.000 0.818 124 L CB 1.489 43.534 42.059 -0.023 0.000 1.316 124 L HN 0.368 nan 8.230 nan 0.000 0.432 125 D N -0.576 119.800 120.400 -0.039 0.000 2.511 125 D HA 0.057 4.697 4.640 -0.001 0.000 0.283 125 D C 0.604 176.889 176.300 -0.026 0.000 1.198 125 D CA -0.448 53.533 54.000 -0.031 0.000 1.097 125 D CB 0.222 41.001 40.800 -0.036 0.000 1.160 125 D HN 0.660 nan 8.370 nan 0.000 0.589 126 E N -0.923 119.263 120.200 -0.024 0.000 2.435 126 E HA 0.027 4.376 4.350 -0.001 0.000 0.195 126 E C 0.975 177.561 176.600 -0.023 0.000 1.029 126 E CA 0.379 56.767 56.400 -0.020 0.000 0.865 126 E CB -0.008 29.681 29.700 -0.017 0.000 0.833 126 E HN 0.175 nan 8.360 nan 0.000 0.510 127 S N -0.290 115.393 115.700 -0.028 0.000 2.492 127 S HA 0.278 4.748 4.470 -0.001 0.000 0.218 127 S C 1.480 176.058 174.600 -0.035 0.000 1.016 127 S CA 0.245 58.427 58.200 -0.031 0.000 0.916 127 S CB 0.762 63.941 63.200 -0.033 0.000 0.791 127 S HN 0.626 nan 8.310 nan 0.000 0.513 128 G N 2.590 111.367 108.800 -0.039 0.000 2.184 128 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.206 128 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.206 128 G C -0.194 174.670 174.900 -0.060 0.000 0.995 128 G CA -0.184 44.889 45.100 -0.044 0.000 0.651 128 G HN 0.563 nan 8.290 nan 0.000 0.511 129 N N 0.105 118.766 118.700 -0.066 0.000 2.476 129 N HA 0.554 5.294 4.740 -0.001 0.000 0.276 129 N C 0.074 175.522 175.510 -0.104 0.000 1.204 129 N CA -0.504 52.495 53.050 -0.086 0.000 0.974 129 N CB 1.923 40.361 38.487 -0.081 0.000 1.204 129 N HN 0.079 nan 8.380 nan 0.000 0.543 130 V N 0.956 120.784 119.914 -0.143 0.000 2.572 130 V HA 0.043 4.163 4.120 -0.001 0.000 0.291 130 V C 0.408 176.385 176.094 -0.195 0.000 1.039 130 V CA -0.589 61.574 62.300 -0.228 0.000 1.055 130 V CB 1.000 32.586 31.823 -0.395 0.000 0.969 130 V HN 0.382 nan 8.190 nan 0.000 0.482 131 V N 8.690 128.497 119.914 -0.179 0.000 2.432 131 V HA 0.257 4.377 4.120 -0.001 0.000 0.271 131 V C -1.704 174.344 176.094 -0.077 0.000 1.046 131 V CA -1.275 60.961 62.300 -0.106 0.000 0.945 131 V CB 1.109 32.894 31.823 -0.064 0.000 0.992 131 V HN 0.787 nan 8.190 nan 0.000 0.471 132 P HA 0.240 nan 4.420 nan 0.000 0.281 132 P C -0.342 176.974 177.300 0.027 0.000 1.249 132 P CA -0.301 62.816 63.100 0.027 0.000 0.810 132 P CB 1.446 33.020 31.700 -0.210 0.000 1.008 133 S N 0.266 116.017 115.700 0.084 0.000 2.632 133 S HA 0.182 4.652 4.470 -0.001 0.000 0.271 133 S C 0.793 175.403 174.600 0.017 0.000 1.260 133 S CA -0.474 57.752 58.200 0.043 0.000 1.010 133 S CB -0.009 63.219 63.200 0.047 0.000 0.965 133 S HN 0.506 nan 8.310 nan 0.000 0.534 134 D N 0.902 121.309 120.400 0.012 0.000 2.328 134 D HA 0.054 4.694 4.640 -0.001 0.000 0.221 134 D C 0.902 177.219 176.300 0.028 0.000 1.072 134 D CA -0.067 53.935 54.000 0.003 0.000 0.850 134 D CB -0.847 39.951 40.800 -0.003 0.000 0.922 134 D HN 0.481 nan 8.370 nan 0.000 0.516 135 T N -0.952 113.636 114.554 0.056 0.000 2.813 135 T HA 0.230 4.579 4.350 -0.001 0.000 0.297 135 T C 0.442 175.198 174.700 0.094 0.000 1.036 135 T CA -0.855 61.293 62.100 0.080 0.000 1.044 135 T CB 1.098 70.035 68.868 0.114 0.000 0.993 135 T HN 0.337 nan 8.240 nan 0.000 0.535 136 N N 1.003 119.757 118.700 0.090 0.000 2.545 136 N HA 0.316 5.056 4.740 -0.001 0.000 0.289 136 N C 0.814 176.384 175.510 0.100 0.000 1.279 136 N CA -1.023 52.078 53.050 0.084 0.000 0.824 136 N CB 1.634 40.153 38.487 0.053 0.000 1.395 136 N HN 0.511 nan 8.380 nan 0.000 0.526 137 I N 0.302 120.920 120.570 0.080 0.000 2.286 137 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 137 I C 2.168 178.384 176.117 0.164 0.000 1.115 137 I CA 1.034 62.401 61.300 0.113 0.000 1.392 137 I CB -0.143 37.893 38.000 0.060 0.000 1.065 137 I HN 0.416 nan 8.210 nan 0.000 0.418 138 L N -0.115 121.182 121.223 0.124 0.000 2.072 138 L HA -0.181 4.159 4.340 -0.001 0.000 0.205 138 L C 2.062 179.034 176.870 0.169 0.000 1.079 138 L CA 1.081 56.011 54.840 0.150 0.000 0.752 138 L CB -0.671 41.441 42.059 0.089 0.000 0.906 138 L HN 0.240 nan 8.230 nan 0.000 0.436 139 D N -0.403 120.067 120.400 0.116 0.000 2.144 139 D HA -0.130 4.509 4.640 -0.001 0.000 0.200 139 D C 2.150 178.501 176.300 0.085 0.000 0.978 139 D CA 1.550 55.604 54.000 0.091 0.000 0.833 139 D CB -0.106 40.736 40.800 0.069 0.000 0.961 139 D HN 0.263 nan 8.370 nan 0.000 0.470 140 T N 0.098 114.706 114.554 0.089 0.000 2.821 140 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 140 T C 1.653 176.389 174.700 0.061 0.000 1.046 140 T CA 0.500 62.615 62.100 0.025 0.000 1.139 140 T CB -0.170 68.636 68.868 -0.102 0.000 0.871 140 T HN 0.367 nan 8.240 nan 0.000 0.454 141 W N 1.799 123.087 121.300 -0.021 0.000 2.381 141 W HA -0.051 4.608 4.660 -0.001 0.000 0.301 141 W C 2.518 179.047 176.519 0.017 0.000 1.205 141 W CA 0.989 58.332 57.345 -0.004 0.000 1.285 141 W CB -0.297 29.171 29.460 0.014 0.000 1.133 141 W HN 0.290 nan 8.180 nan 0.000 0.521 142 A N 0.740 123.588 122.820 0.047 0.000 1.972 142 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 142 A C 2.087 179.619 177.584 -0.088 0.000 1.169 142 A CA 2.306 54.327 52.037 -0.026 0.000 0.635 142 A CB -1.126 17.899 19.000 0.041 0.000 0.810 142 A HN 0.275 nan 8.150 nan 0.000 0.446 143 A N -0.834 121.942 122.820 -0.072 0.000 1.930 143 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 143 A C 2.144 179.653 177.584 -0.126 0.000 1.175 143 A CA 1.677 53.673 52.037 -0.068 0.000 0.627 143 A CB -0.425 18.559 19.000 -0.027 0.000 0.815 143 A HN 0.432 nan 8.150 nan 0.000 0.443 144 M N -0.397 119.062 119.600 -0.234 0.000 2.229 144 M HA -0.099 4.380 4.480 -0.001 0.000 0.264 144 M C 1.791 177.871 176.300 -0.366 0.000 1.063 144 M CA 1.185 56.293 55.300 -0.320 0.000 1.114 144 M CB -1.191 31.088 32.600 -0.536 0.000 1.387 144 M HN 0.528 nan 8.290 nan 0.000 0.420 145 E N 0.712 120.674 120.200 -0.397 0.000 2.106 145 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 145 E C 1.791 178.383 176.600 -0.013 0.000 0.984 145 E CA 1.394 57.701 56.400 -0.154 0.000 0.806 145 E CB -0.119 29.524 29.700 -0.096 0.000 0.750 145 E HN 0.674 nan 8.360 nan 0.000 0.458 146 E N 1.045 121.214 120.200 -0.051 0.000 2.338 146 E HA -0.151 4.199 4.350 -0.001 0.000 0.197 146 E C 1.912 178.481 176.600 -0.051 0.000 1.007 146 E CA 0.501 56.886 56.400 -0.024 0.000 0.849 146 E CB -0.206 29.479 29.700 -0.026 0.000 0.774 146 E HN 0.260 nan 8.360 nan 0.000 0.506 147 L N 0.768 121.938 121.223 -0.088 0.000 2.156 147 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 147 L C 2.406 179.197 176.870 -0.133 0.000 1.095 147 L CA 0.438 55.214 54.840 -0.107 0.000 0.770 147 L CB -0.214 41.776 42.059 -0.115 0.000 0.914 147 L HN 0.082 nan 8.230 nan 0.000 0.439 148 V N -0.453 119.357 119.914 -0.172 0.000 2.358 148 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 148 V C 1.960 177.956 176.094 -0.164 0.000 1.047 148 V CA 1.727 63.868 62.300 -0.264 0.000 1.035 148 V CB -0.462 31.004 31.823 -0.595 0.000 0.658 148 V HN 0.397 nan 8.190 nan 0.000 0.452 149 D N -0.140 120.232 120.400 -0.047 0.000 2.264 149 D HA -0.117 4.523 4.640 -0.001 0.000 0.208 149 D C 2.073 178.356 176.300 -0.029 0.000 0.966 149 D CA 0.931 54.936 54.000 0.010 0.000 0.864 149 D CB -0.017 40.819 40.800 0.061 0.000 0.933 149 D HN 0.555 nan 8.370 nan 0.000 0.499 150 E N -0.769 119.400 120.200 -0.052 0.000 2.447 150 E HA 0.185 4.535 4.350 -0.001 0.000 0.195 150 E C 1.102 177.661 176.600 -0.069 0.000 1.028 150 E CA 0.329 56.696 56.400 -0.054 0.000 0.876 150 E CB 0.666 30.334 29.700 -0.053 0.000 0.885 150 E HN 0.235 nan 8.360 nan 0.000 0.500 151 G N 1.133 109.879 108.800 -0.091 0.000 2.157 151 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.239 151 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.239 151 G C 0.834 175.682 174.900 -0.087 0.000 0.982 151 G CA 0.259 45.297 45.100 -0.103 0.000 0.650 151 G HN 0.227 nan 8.290 nan 0.000 0.527 152 L N -0.287 120.880 121.223 -0.093 0.000 2.209 152 L HA 0.308 4.648 4.340 -0.001 0.000 0.207 152 L C 1.404 178.218 176.870 -0.093 0.000 1.094 152 L CA 1.367 56.152 54.840 -0.092 0.000 0.790 152 L CB -0.071 41.905 42.059 -0.138 0.000 0.932 152 L HN 0.517 nan 8.230 nan 0.000 0.447 153 V N -4.910 114.932 119.914 -0.120 0.000 2.841 153 V HA 0.444 4.564 4.120 -0.001 0.000 0.310 153 V C 0.244 176.260 176.094 -0.131 0.000 1.090 153 V CA -0.895 61.340 62.300 -0.108 0.000 0.930 153 V CB 2.282 34.026 31.823 -0.131 0.000 1.014 153 V HN -0.149 nan 8.190 nan 0.000 0.425 154 K N 2.427 122.764 120.400 -0.106 0.000 2.137 154 K HA 0.627 4.947 4.320 -0.001 0.000 0.202 154 K C 0.693 177.200 176.600 -0.154 0.000 1.052 154 K CA 1.523 57.720 56.287 -0.151 0.000 0.961 154 K CB 0.111 32.535 32.500 -0.127 0.000 0.741 154 K HN 1.159 nan 8.250 nan 0.000 0.452 155 A N 0.483 123.242 122.820 -0.102 0.000 2.498 155 A HA 0.717 5.037 4.320 -0.001 0.000 0.298 155 A C -0.903 176.661 177.584 -0.032 0.000 1.075 155 A CA -0.888 51.110 52.037 -0.064 0.000 0.714 155 A CB 0.961 19.980 19.000 0.031 0.000 1.299 155 A HN 0.185 nan 8.150 nan 0.000 0.407 156 I N -1.030 119.531 120.570 -0.015 0.000 2.740 156 I HA 0.988 5.158 4.170 -0.001 0.000 0.303 156 I C 0.203 176.429 176.117 0.181 0.000 1.044 156 I CA -0.852 60.454 61.300 0.009 0.000 1.064 156 I CB 2.241 40.101 38.000 -0.234 0.000 1.249 156 I HN 0.856 nan 8.210 nan 0.000 0.433 157 G N 3.551 112.461 108.800 0.183 0.000 2.706 157 G HA2 0.740 4.699 3.960 -0.001 0.000 0.307 157 G HA3 0.740 4.699 3.960 -0.001 0.000 0.307 157 G C -1.254 173.671 174.900 0.042 0.000 1.307 157 G CA -0.828 44.372 45.100 0.167 0.000 0.790 157 G HN 0.965 nan 8.290 nan 0.000 0.503 158 I N -2.947 117.514 120.570 -0.183 0.000 3.174 158 I HA 0.897 5.066 4.170 -0.001 0.000 0.313 158 I C -0.894 175.044 176.117 -0.298 0.000 1.155 158 I CA -1.128 59.882 61.300 -0.485 0.000 0.977 158 I CB 2.229 39.487 38.000 -1.236 0.000 1.248 158 I HN 0.638 nan 8.210 nan 0.000 0.453 159 S N 1.454 117.023 115.700 -0.218 0.000 2.543 159 S HA 0.438 4.907 4.470 -0.001 0.000 0.271 159 S C -0.579 174.041 174.600 0.035 0.000 1.148 159 S CA -0.485 57.678 58.200 -0.062 0.000 0.914 159 S CB 0.807 63.937 63.200 -0.117 0.000 1.096 159 S HN 0.966 nan 8.310 nan 0.000 0.471 160 N N 1.230 119.946 118.700 0.027 0.000 2.735 160 N HA -0.171 4.568 4.740 -0.001 0.000 0.248 160 N C -1.083 174.531 175.510 0.174 0.000 1.083 160 N CA 0.879 53.945 53.050 0.026 0.000 0.703 160 N CB -1.575 36.586 38.487 -0.544 0.000 1.005 160 N HN 0.505 nan 8.380 nan 0.000 0.550 161 F N 1.386 121.298 119.950 -0.064 0.000 2.408 161 F HA 0.253 4.779 4.527 -0.000 0.000 0.344 161 F C 1.434 177.219 175.800 -0.026 0.000 1.112 161 F CA -1.184 56.772 58.000 -0.074 0.000 1.096 161 F CB 0.687 39.639 39.000 -0.081 0.000 1.129 161 F HN 0.103 nan 8.300 nan 0.000 0.486 162 N N 2.762 121.492 118.700 0.049 0.000 2.327 162 N HA -0.028 4.712 4.740 -0.001 0.000 0.257 162 N C 1.136 176.629 175.510 -0.029 0.000 1.281 162 N CA -0.560 52.510 53.050 0.033 0.000 0.942 162 N CB 0.344 38.811 38.487 -0.033 0.000 1.199 162 N HN 0.780 nan 8.380 nan 0.000 0.532 163 H N -0.143 118.761 119.070 -0.276 0.000 2.457 163 H HA -0.009 4.547 4.556 -0.000 0.000 0.294 163 H C 1.620 176.686 175.328 -0.436 0.000 1.064 163 H CA 0.901 56.653 56.048 -0.493 0.000 1.330 163 H CB -0.127 29.011 29.762 -1.040 0.000 1.395 163 H HN 0.540 nan 8.280 nan 0.000 0.541 164 L N 0.476 121.135 121.223 -0.941 0.000 2.156 164 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 164 L C 2.807 179.487 176.870 -0.317 0.000 1.095 164 L CA 1.016 55.438 54.840 -0.697 0.000 0.770 164 L CB -0.191 41.526 42.059 -0.571 0.000 0.914 164 L HN 0.304 nan 8.230 nan 0.000 0.439 165 Q N -0.954 118.714 119.800 -0.220 0.000 2.123 165 Q HA -0.134 4.205 4.340 -0.001 0.000 0.199 165 Q C 2.265 178.299 176.000 0.057 0.000 0.966 165 Q CA 1.127 56.867 55.803 -0.105 0.000 0.845 165 Q CB 0.024 28.634 28.738 -0.214 0.000 0.907 165 Q HN 0.347 nan 8.270 nan 0.000 0.439 166 V N 1.224 121.188 119.914 0.084 0.000 2.358 166 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 166 V C 2.142 178.249 176.094 0.022 0.000 1.047 166 V CA 1.564 63.907 62.300 0.073 0.000 1.035 166 V CB -0.526 31.403 31.823 0.176 0.000 0.658 166 V HN 0.313 nan 8.190 nan 0.000 0.452 167 E N -0.121 120.095 120.200 0.025 0.000 2.086 167 E HA -0.284 4.066 4.350 -0.001 0.000 0.200 167 E C 2.240 178.816 176.600 -0.040 0.000 1.012 167 E CA 1.865 58.272 56.400 0.011 0.000 0.812 167 E CB -0.302 29.349 29.700 -0.081 0.000 0.743 167 E HN 0.536 nan 8.360 nan 0.000 0.453 168 M N -0.032 119.527 119.600 -0.069 0.000 2.144 168 M HA -0.201 4.278 4.480 -0.001 0.000 0.260 168 M C 2.366 178.623 176.300 -0.072 0.000 1.067 168 M CA 1.329 56.592 55.300 -0.061 0.000 1.095 168 M CB -0.304 32.261 32.600 -0.058 0.000 1.365 168 M HN 0.112 nan 8.290 nan 0.000 0.406 169 I N -0.132 120.363 120.570 -0.126 0.000 2.286 169 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 169 I C 2.138 178.135 176.117 -0.201 0.000 1.104 169 I CA 0.972 62.115 61.300 -0.262 0.000 1.397 169 I CB -0.277 37.383 38.000 -0.567 0.000 1.072 169 I HN 0.273 nan 8.210 nan 0.000 0.417 170 L N 0.552 121.693 121.223 -0.136 0.000 2.191 170 L HA -0.160 4.180 4.340 -0.001 0.000 0.212 170 L C 1.516 178.365 176.870 -0.036 0.000 1.103 170 L CA 1.034 55.830 54.840 -0.074 0.000 0.769 170 L CB -0.534 41.505 42.059 -0.034 0.000 0.908 170 L HN 0.341 nan 8.230 nan 0.000 0.438 171 N N 0.042 118.723 118.700 -0.031 0.000 2.270 171 N HA 0.003 4.743 4.740 -0.001 0.000 0.198 171 N C 0.407 175.911 175.510 -0.010 0.000 1.117 171 N CA 0.126 53.167 53.050 -0.014 0.000 0.845 171 N CB 0.300 38.780 38.487 -0.010 0.000 0.980 171 N HN 0.279 nan 8.380 nan 0.000 0.486 172 K N 2.959 123.351 120.400 -0.013 0.000 2.451 172 K HA 0.078 4.397 4.320 -0.001 0.000 0.280 172 K C -2.260 174.351 176.600 0.019 0.000 1.020 172 K CA -1.024 55.268 56.287 0.009 0.000 1.008 172 K CB 0.561 33.077 32.500 0.027 0.000 0.917 172 K HN -0.085 nan 8.250 nan 0.000 0.478 173 P HA 0.045 nan 4.420 nan 0.000 0.266 173 P C 0.253 177.565 177.300 0.020 0.000 1.215 173 P CA 0.479 63.588 63.100 0.015 0.000 0.763 173 P CB 0.672 32.379 31.700 0.012 0.000 0.806 174 G N 2.143 110.948 108.800 0.009 0.000 2.143 174 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.249 174 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.249 174 G C -0.070 174.832 174.900 0.004 0.000 0.981 174 G CA -0.188 44.913 45.100 0.001 0.000 0.665 174 G HN 0.607 nan 8.290 nan 0.000 0.528 175 L N 0.473 121.710 121.223 0.025 0.000 2.660 175 L HA 0.386 4.725 4.340 -0.001 0.000 0.272 175 L C 1.456 178.312 176.870 -0.023 0.000 1.194 175 L CA 1.747 56.620 54.840 0.054 0.000 0.945 175 L CB 0.482 42.575 42.059 0.056 0.000 1.212 175 L HN 0.300 nan 8.230 nan 0.000 0.490 176 K N 3.813 124.160 120.400 -0.088 0.000 2.214 176 K HA 0.127 4.447 4.320 -0.001 0.000 0.201 176 K C -0.517 175.751 176.600 -0.553 0.000 1.049 176 K CA 0.304 56.359 56.287 -0.385 0.000 0.978 176 K CB 0.264 32.424 32.500 -0.566 0.000 0.842 176 K HN 0.611 nan 8.250 nan 0.000 0.474 177 Y N 1.439 121.832 120.300 0.155 0.000 2.350 177 Y HA 0.320 4.870 4.550 -0.001 0.000 0.338 177 Y C -0.507 175.596 175.900 0.337 0.000 0.961 177 Y CA -1.146 57.060 58.100 0.177 0.000 1.100 177 Y CB 1.745 40.260 38.460 0.092 0.000 1.179 177 Y HN -0.253 nan 8.280 nan 0.000 0.454 178 K N 4.348 124.954 120.400 0.343 0.000 2.295 178 K HA 0.212 4.532 4.320 -0.001 0.000 0.270 178 K C -2.528 174.254 176.600 0.303 0.000 1.011 178 K CA -1.644 54.778 56.287 0.225 0.000 0.953 178 K CB 0.409 32.971 32.500 0.103 0.000 0.956 178 K HN 0.298 nan 8.250 nan 0.000 0.477 179 P HA -0.071 nan 4.420 nan 0.000 0.263 179 P C -0.589 176.762 177.300 0.085 0.000 1.195 179 P CA 0.267 63.429 63.100 0.102 0.000 0.762 179 P CB 0.966 32.509 31.700 -0.261 0.000 0.799 180 A N 3.485 126.380 122.820 0.125 0.000 1.975 180 A HA 0.148 4.468 4.320 -0.001 0.000 0.215 180 A C 0.640 178.247 177.584 0.038 0.000 1.170 180 A CA 1.238 53.321 52.037 0.078 0.000 0.656 180 A CB 0.065 19.123 19.000 0.098 0.000 0.821 180 A HN 0.425 nan 8.150 nan 0.000 0.449 181 V N 0.020 119.953 119.914 0.031 0.000 2.851 181 V HA 0.275 4.395 4.120 -0.001 0.000 0.307 181 V C -1.022 175.055 176.094 -0.029 0.000 1.129 181 V CA -0.909 61.398 62.300 0.011 0.000 0.932 181 V CB 1.933 33.784 31.823 0.046 0.000 1.024 181 V HN 0.495 nan 8.190 nan 0.000 0.426 182 N N 2.989 121.672 118.700 -0.028 0.000 2.479 182 N HA 0.349 5.088 4.740 -0.001 0.000 0.261 182 N C -0.732 174.786 175.510 0.013 0.000 0.979 182 N CA -0.447 52.580 53.050 -0.038 0.000 0.930 182 N CB 1.469 39.947 38.487 -0.016 0.000 1.172 182 N HN 0.798 nan 8.380 nan 0.000 0.499 183 Q N 5.306 125.125 119.800 0.031 0.000 2.322 183 Q HA 0.352 4.692 4.340 -0.001 0.000 0.256 183 Q C -0.674 175.424 176.000 0.165 0.000 0.960 183 Q CA -0.444 55.427 55.803 0.114 0.000 0.934 183 Q CB 0.551 29.370 28.738 0.135 0.000 1.200 183 Q HN 0.652 nan 8.270 nan 0.000 0.435 184 I N -0.395 120.216 120.570 0.067 0.000 2.934 184 I HA 0.546 4.715 4.170 -0.001 0.000 0.306 184 I C -0.546 175.152 176.117 -0.698 0.000 1.110 184 I CA -1.249 59.962 61.300 -0.148 0.000 1.019 184 I CB 1.968 39.913 38.000 -0.090 0.000 1.227 184 I HN 0.459 nan 8.210 nan 0.000 0.434 185 E N 2.482 121.969 120.200 -1.188 0.000 2.376 185 E HA 0.303 4.653 4.350 -0.001 0.000 0.266 185 E C -1.575 174.714 176.600 -0.518 0.000 1.009 185 E CA -0.208 55.502 56.400 -1.151 0.000 0.902 185 E CB 1.042 30.288 29.700 -0.757 0.000 0.972 185 E HN 0.739 nan 8.360 nan 0.000 0.439 186 C N 7.010 126.100 119.300 -0.350 0.000 2.871 186 C HA 0.514 4.974 4.460 -0.001 0.000 0.378 186 C C -1.408 173.523 174.990 -0.098 0.000 1.052 186 C CA -0.312 58.542 59.018 -0.272 0.000 1.250 186 C CB 0.479 28.108 27.740 -0.186 0.000 1.689 186 C HN 1.000 nan 8.230 nan 0.000 0.506 187 H N 2.334 121.464 119.070 0.101 0.000 2.887 187 H HA 0.334 4.890 4.556 -0.001 0.000 0.290 187 H C -2.875 172.621 175.328 0.279 0.000 1.429 187 H CA -0.994 55.168 56.048 0.191 0.000 1.137 187 H CB 0.434 30.280 29.762 0.141 0.000 1.824 187 H HN 0.099 nan 8.280 nan 0.000 0.520 188 P HA -0.090 nan 4.420 nan 0.000 0.222 188 P C 0.675 178.267 177.300 0.487 0.000 1.147 188 P CA 1.347 64.660 63.100 0.355 0.000 0.790 188 P CB -0.068 31.689 31.700 0.095 0.000 0.780 189 Y N -1.886 118.740 120.300 0.544 0.000 2.500 189 Y HA 0.306 4.856 4.550 -0.001 0.000 0.270 189 Y C 1.056 177.160 175.900 0.340 0.000 1.134 189 Y CA -0.465 57.910 58.100 0.459 0.000 1.293 189 Y CB -0.249 38.540 38.460 0.548 0.000 1.063 189 Y HN -0.125 nan 8.280 nan 0.000 0.534 190 L N 0.504 121.865 121.223 0.229 0.000 2.489 190 L HA 0.287 4.627 4.340 -0.001 0.000 0.257 190 L C 0.957 177.770 176.870 -0.095 0.000 1.215 190 L CA 0.042 54.865 54.840 -0.029 0.000 0.915 190 L CB 0.471 42.386 42.059 -0.241 0.000 1.146 190 L HN 0.063 nan 8.230 nan 0.000 0.494 191 T N -1.641 112.933 114.554 0.032 0.000 2.985 191 T HA -0.006 4.344 4.350 -0.001 0.000 0.266 191 T C 0.677 175.352 174.700 -0.041 0.000 1.076 191 T CA 0.593 62.713 62.100 0.034 0.000 1.135 191 T CB -0.156 68.778 68.868 0.110 0.000 0.890 191 T HN 0.575 nan 8.240 nan 0.000 0.480 192 Q N 0.491 120.265 119.800 -0.043 0.000 2.487 192 Q HA -0.206 4.133 4.340 -0.001 0.000 0.279 192 Q C 0.626 176.595 176.000 -0.051 0.000 1.228 192 Q CA 0.963 56.736 55.803 -0.049 0.000 0.873 192 Q CB -1.852 26.842 28.738 -0.074 0.000 1.260 192 Q HN 0.787 nan 8.270 nan 0.000 0.471 193 E N 0.359 120.522 120.200 -0.061 0.000 2.153 193 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 193 E C 1.559 178.090 176.600 -0.114 0.000 0.988 193 E CA 0.950 57.303 56.400 -0.078 0.000 0.811 193 E CB 0.071 29.730 29.700 -0.068 0.000 0.746 193 E HN 0.407 nan 8.360 nan 0.000 0.466 194 K N 0.370 120.656 120.400 -0.189 0.000 2.098 194 K HA -0.052 4.267 4.320 -0.001 0.000 0.203 194 K C 2.137 178.647 176.600 -0.150 0.000 1.051 194 K CA 0.372 56.425 56.287 -0.391 0.000 0.957 194 K CB -0.021 31.929 32.500 -0.916 0.000 0.738 194 K HN 0.000 nan 8.250 nan 0.000 0.447 195 L N 1.507 122.774 121.223 0.073 0.000 2.109 195 L HA -0.036 4.304 4.340 -0.001 0.000 0.207 195 L C 1.805 178.795 176.870 0.199 0.000 1.086 195 L CA 1.375 56.390 54.840 0.293 0.000 0.760 195 L CB -0.131 42.079 42.059 0.251 0.000 0.910 195 L HN 0.112 nan 8.230 nan 0.000 0.437 196 I N -1.024 119.589 120.570 0.071 0.000 2.252 196 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 196 I C 2.374 178.503 176.117 0.021 0.000 1.102 196 I CA 0.874 62.188 61.300 0.024 0.000 1.385 196 I CB -0.179 37.798 38.000 -0.038 0.000 1.064 196 I HN 0.302 nan 8.210 nan 0.000 0.414 197 Q N -0.167 119.641 119.800 0.014 0.000 2.119 197 Q HA -0.232 4.108 4.340 -0.001 0.000 0.201 197 Q C 1.960 177.989 176.000 0.048 0.000 0.972 197 Q CA 1.691 57.496 55.803 0.003 0.000 0.847 197 Q CB -0.429 28.292 28.738 -0.029 0.000 0.903 197 Q HN 0.602 nan 8.270 nan 0.000 0.433 198 Y N -1.101 119.215 120.300 0.027 0.000 2.184 198 Y HA -0.223 4.326 4.550 -0.000 0.000 0.290 198 Y C 2.107 178.045 175.900 0.064 0.000 1.129 198 Y CA 1.459 59.610 58.100 0.084 0.000 1.144 198 Y CB -0.380 38.207 38.460 0.211 0.000 0.995 198 Y HN 0.116 nan 8.280 nan 0.000 0.513 199 C N 0.826 120.125 119.300 -0.003 0.000 2.429 199 C HA -0.199 4.261 4.460 -0.001 0.000 0.277 199 C C 2.576 177.481 174.990 -0.142 0.000 1.262 199 C CA 1.518 60.476 59.018 -0.100 0.000 1.733 199 C CB -1.126 26.635 27.740 0.035 0.000 2.010 199 C HN 0.631 nan 8.230 nan 0.000 0.483 200 Q N 0.826 120.572 119.800 -0.089 0.000 2.230 200 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 200 Q C 2.327 178.268 176.000 -0.100 0.000 0.963 200 Q CA 1.718 57.472 55.803 -0.081 0.000 0.866 200 Q CB -0.196 28.507 28.738 -0.058 0.000 0.931 200 Q HN 0.869 nan 8.270 nan 0.000 0.452 201 S N 0.297 115.918 115.700 -0.131 0.000 2.453 201 S HA -0.006 4.464 4.470 -0.001 0.000 0.231 201 S C 1.451 175.958 174.600 -0.155 0.000 1.005 201 S CA 0.531 58.655 58.200 -0.126 0.000 0.949 201 S CB 0.146 63.278 63.200 -0.113 0.000 0.774 201 S HN 0.122 nan 8.310 nan 0.000 0.510 202 K N 0.889 121.153 120.400 -0.226 0.000 2.397 202 K HA 0.302 4.622 4.320 -0.001 0.000 0.202 202 K C 1.105 177.631 176.600 -0.123 0.000 1.022 202 K CA 0.475 56.644 56.287 -0.196 0.000 1.141 202 K CB 0.102 32.423 32.500 -0.298 0.000 0.857 202 K HN 0.537 nan 8.250 nan 0.000 0.514 203 G N 2.092 110.833 108.800 -0.099 0.000 2.160 203 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.251 203 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.251 203 G C 0.057 174.926 174.900 -0.053 0.000 1.008 203 G CA -0.032 45.031 45.100 -0.062 0.000 0.724 203 G HN 0.324 nan 8.290 nan 0.000 0.514 204 I N 0.753 121.281 120.570 -0.069 0.000 2.336 204 I HA 0.361 4.531 4.170 -0.001 0.000 0.292 204 I C 0.849 176.942 176.117 -0.041 0.000 0.991 204 I CA -1.094 60.175 61.300 -0.051 0.000 1.227 204 I CB 1.702 39.664 38.000 -0.064 0.000 1.366 204 I HN -0.122 nan 8.210 nan 0.000 0.466 205 V N 7.426 127.323 119.914 -0.028 0.000 2.614 205 V HA 0.116 4.235 4.120 -0.001 0.000 0.291 205 V C 0.298 176.380 176.094 -0.019 0.000 1.049 205 V CA -0.378 61.904 62.300 -0.029 0.000 1.038 205 V CB 1.466 33.269 31.823 -0.034 0.000 0.980 205 V HN 0.377 nan 8.190 nan 0.000 0.481 206 V N 4.386 124.286 119.914 -0.023 0.000 2.439 206 V HA 0.368 4.488 4.120 -0.001 0.000 0.282 206 V C 0.348 176.441 176.094 -0.002 0.000 1.039 206 V CA -0.308 61.985 62.300 -0.012 0.000 0.913 206 V CB 1.777 33.585 31.823 -0.025 0.000 0.983 206 V HN 0.975 nan 8.190 nan 0.000 0.460 207 T N 4.290 118.862 114.554 0.029 0.000 2.771 207 T HA 0.619 4.969 4.350 -0.001 0.000 0.281 207 T C 0.091 174.831 174.700 0.066 0.000 0.982 207 T CA -0.262 61.878 62.100 0.067 0.000 0.978 207 T CB 1.472 70.416 68.868 0.126 0.000 0.930 207 T HN 0.872 nan 8.240 nan 0.000 0.447 208 A N 3.839 126.689 122.820 0.051 0.000 2.269 208 A HA 0.633 4.953 4.320 -0.001 0.000 0.302 208 A C -0.422 177.247 177.584 0.142 0.000 1.266 208 A CA -0.698 51.353 52.037 0.023 0.000 0.894 208 A CB -0.286 18.703 19.000 -0.020 0.000 1.147 208 A HN 0.832 nan 8.150 nan 0.000 0.537 209 Y N 0.710 121.068 120.300 0.097 0.000 2.488 209 Y HA 0.602 5.151 4.550 -0.001 0.000 0.325 209 Y C 0.540 176.558 175.900 0.197 0.000 1.204 209 Y CA -1.275 56.912 58.100 0.145 0.000 1.229 209 Y CB 0.627 39.182 38.460 0.158 0.000 1.274 209 Y HN 0.726 nan 8.280 nan 0.000 0.493 210 S N 1.674 117.710 115.700 0.561 0.000 3.628 210 S HA -0.124 4.346 4.470 -0.001 0.000 0.373 210 S C -1.791 173.008 174.600 0.331 0.000 0.968 210 S CA 0.597 59.059 58.200 0.438 0.000 1.215 210 S CB -1.211 62.326 63.200 0.561 0.000 0.912 210 S HN 0.851 nan 8.310 nan 0.000 0.495 211 P HA 0.001 nan 4.420 nan 0.000 0.223 211 P C 0.864 178.254 177.300 0.150 0.000 1.151 211 P CA 0.798 64.025 63.100 0.212 0.000 0.787 211 P CB -0.007 31.787 31.700 0.155 0.000 0.788 212 L N -1.979 119.302 121.223 0.096 0.000 2.667 212 L HA 0.442 4.781 4.340 -0.001 0.000 0.232 212 L C 1.468 178.324 176.870 -0.023 0.000 1.138 212 L CA 0.433 55.288 54.840 0.026 0.000 0.921 212 L CB -0.699 41.376 42.059 0.027 0.000 1.180 212 L HN 0.043 nan 8.230 nan 0.000 0.487 213 G N -0.383 108.394 108.800 -0.038 0.000 2.157 213 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.248 213 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.248 213 G C 0.500 175.461 174.900 0.101 0.000 0.979 213 G CA 0.219 45.288 45.100 -0.051 0.000 0.650 213 G HN 0.310 nan 8.290 nan 0.000 0.529 214 S N -0.195 115.547 115.700 0.071 0.000 3.667 214 S HA -0.127 4.343 4.470 -0.001 0.000 0.405 214 S C -0.117 174.457 174.600 -0.042 0.000 0.913 214 S CA 1.070 59.280 58.200 0.017 0.000 1.288 214 S CB -0.356 62.893 63.200 0.081 0.000 0.905 214 S HN 0.660 nan 8.310 nan 0.000 0.550 215 P HA -0.046 nan 4.420 nan 0.000 0.228 215 P C 0.690 177.919 177.300 -0.119 0.000 1.151 215 P CA 1.344 64.415 63.100 -0.048 0.000 0.770 215 P CB -0.105 31.573 31.700 -0.038 0.000 0.786 216 D N -0.799 119.479 120.400 -0.204 0.000 2.402 216 D HA -0.020 4.620 4.640 -0.001 0.000 0.216 216 D C 0.594 176.638 176.300 -0.427 0.000 1.128 216 D CA -0.381 53.457 54.000 -0.270 0.000 0.833 216 D CB -0.476 40.166 40.800 -0.264 0.000 0.971 216 D HN 0.197 nan 8.370 nan 0.000 0.503 217 R N 1.348 121.535 120.500 -0.521 0.000 2.538 217 R HA 0.105 4.444 4.340 -0.001 0.000 0.282 217 R C -1.657 174.244 176.300 -0.665 0.000 1.009 217 R CA -0.689 54.915 56.100 -0.826 0.000 1.063 217 R CB -0.152 29.548 30.300 -1.001 0.000 0.945 217 R HN -0.130 nan 8.270 nan 0.000 0.414 218 P HA -0.088 nan 4.420 nan 0.000 0.237 218 P C -0.009 177.315 177.300 0.040 0.000 1.178 218 P CA 0.727 63.733 63.100 -0.156 0.000 0.766 218 P CB -0.085 31.619 31.700 0.007 0.000 0.876 219 W N -0.773 120.582 121.300 0.091 0.000 3.194 219 W HA 0.692 5.352 4.660 -0.000 0.000 0.408 219 W C -0.116 176.466 176.519 0.104 0.000 1.072 219 W CA -1.128 56.272 57.345 0.092 0.000 1.953 219 W CB -0.996 28.527 29.460 0.104 0.000 1.091 219 W HN -0.137 nan 8.180 nan 0.000 0.699 220 A N 2.087 124.934 122.820 0.045 0.000 2.440 220 A HA 0.440 4.760 4.320 -0.001 0.000 0.251 220 A C 0.154 177.814 177.584 0.127 0.000 1.089 220 A CA -0.205 51.881 52.037 0.081 0.000 0.779 220 A CB 0.342 19.336 19.000 -0.011 0.000 1.022 220 A HN 0.397 nan 8.150 nan 0.000 0.492 221 K N 2.673 123.168 120.400 0.158 0.000 2.203 221 K HA 0.418 4.738 4.320 -0.001 0.000 0.251 221 K C -1.777 174.873 176.600 0.083 0.000 0.944 221 K CA -1.876 54.484 56.287 0.121 0.000 0.829 221 K CB 1.670 34.256 32.500 0.143 0.000 1.125 221 K HN 0.421 nan 8.250 nan 0.000 0.430 222 P HA -0.212 nan 4.420 nan 0.000 0.219 222 P C 0.458 177.769 177.300 0.018 0.000 1.146 222 P CA 1.371 64.489 63.100 0.029 0.000 0.808 222 P CB 0.314 32.027 31.700 0.021 0.000 0.779 223 E N -0.697 119.519 120.200 0.026 0.000 2.463 223 E HA 0.047 4.397 4.350 -0.001 0.000 0.193 223 E C -0.249 176.343 176.600 -0.013 0.000 1.041 223 E CA -0.089 56.313 56.400 0.003 0.000 0.879 223 E CB -0.331 29.375 29.700 0.010 0.000 0.997 223 E HN 0.149 nan 8.360 nan 0.000 0.478 224 D N 3.787 124.197 120.400 0.017 0.000 2.339 224 D HA 0.204 4.844 4.640 -0.001 0.000 0.245 224 D C -1.853 174.349 176.300 -0.163 0.000 1.115 224 D CA -1.302 52.686 54.000 -0.019 0.000 0.917 224 D CB 0.942 41.849 40.800 0.179 0.000 1.192 224 D HN 0.122 nan 8.370 nan 0.000 0.428 225 P HA 0.091 nan 4.420 nan 0.000 0.274 225 P C -0.784 176.396 177.300 -0.201 0.000 1.231 225 P CA -0.410 62.459 63.100 -0.384 0.000 0.790 225 P CB 0.816 32.094 31.700 -0.704 0.000 0.951 226 S N 1.366 117.044 115.700 -0.037 0.000 2.707 226 S HA 0.281 4.751 4.470 -0.001 0.000 0.312 226 S C 1.131 175.729 174.600 -0.003 0.000 1.116 226 S CA -0.727 57.467 58.200 -0.009 0.000 1.078 226 S CB -0.012 63.174 63.200 -0.023 0.000 0.997 226 S HN 0.337 nan 8.310 nan 0.000 0.477 227 L N 4.536 125.702 121.223 -0.096 0.000 2.046 227 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 227 L C 2.051 178.842 176.870 -0.133 0.000 1.077 227 L CA 1.386 56.074 54.840 -0.254 0.000 0.747 227 L CB -0.293 41.560 42.059 -0.343 0.000 0.896 227 L HN 0.676 nan 8.230 nan 0.000 0.432 228 L N -0.673 120.502 121.223 -0.080 0.000 2.265 228 L HA -0.158 4.182 4.340 -0.001 0.000 0.215 228 L C 1.892 178.735 176.870 -0.044 0.000 1.117 228 L CA 0.892 55.700 54.840 -0.052 0.000 0.782 228 L CB -0.254 41.784 42.059 -0.035 0.000 0.914 228 L HN 0.324 nan 8.230 nan 0.000 0.441 229 E N -1.181 118.993 120.200 -0.043 0.000 2.498 229 E HA 0.037 4.386 4.350 -0.001 0.000 0.203 229 E C -0.046 176.529 176.600 -0.041 0.000 1.013 229 E CA -0.088 56.290 56.400 -0.036 0.000 0.927 229 E CB 0.195 29.876 29.700 -0.031 0.000 1.012 229 E HN 0.239 nan 8.360 nan 0.000 0.482 230 D N 3.106 123.477 120.400 -0.048 0.000 2.412 230 D HA -0.021 4.618 4.640 -0.001 0.000 0.257 230 D C -1.297 174.961 176.300 -0.071 0.000 1.217 230 D CA -1.546 52.419 54.000 -0.060 0.000 0.897 230 D CB 1.453 42.209 40.800 -0.073 0.000 1.132 230 D HN -0.069 nan 8.370 nan 0.000 0.493 231 P HA -0.134 nan 4.420 nan 0.000 0.218 231 P C 1.070 178.339 177.300 -0.052 0.000 1.149 231 P CA 0.945 64.013 63.100 -0.053 0.000 0.817 231 P CB 0.345 32.015 31.700 -0.050 0.000 0.785 232 R N -0.474 119.969 120.500 -0.093 0.000 2.115 232 R HA 0.042 4.382 4.340 -0.001 0.000 0.230 232 R C 2.491 178.794 176.300 0.005 0.000 1.111 232 R CA 1.046 57.106 56.100 -0.067 0.000 0.976 232 R CB -0.624 29.538 30.300 -0.230 0.000 0.870 232 R HN 0.272 nan 8.270 nan 0.000 0.445 233 I N 0.506 121.054 120.570 -0.036 0.000 2.703 233 I HA -0.121 4.049 4.170 -0.001 0.000 0.259 233 I C 1.924 178.044 176.117 0.005 0.000 1.151 233 I CA 0.786 62.091 61.300 0.009 0.000 1.470 233 I CB -0.110 37.869 38.000 -0.035 0.000 1.112 233 I HN 0.039 nan 8.210 nan 0.000 0.437 234 K N 1.343 121.734 120.400 -0.014 0.000 2.103 234 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 234 K C 2.260 178.864 176.600 0.006 0.000 1.048 234 K CA 1.592 57.874 56.287 -0.008 0.000 0.930 234 K CB -0.190 32.299 32.500 -0.019 0.000 0.716 234 K HN 0.324 nan 8.250 nan 0.000 0.444 235 A N 1.175 124.003 122.820 0.013 0.000 1.898 235 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 235 A C 2.074 179.683 177.584 0.042 0.000 1.181 235 A CA 1.139 53.189 52.037 0.021 0.000 0.620 235 A CB -0.440 18.574 19.000 0.023 0.000 0.819 235 A HN 0.159 nan 8.150 nan 0.000 0.442 236 I N -0.150 120.463 120.570 0.071 0.000 2.252 236 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 236 I C 2.961 179.184 176.117 0.177 0.000 1.102 236 I CA 0.953 62.328 61.300 0.125 0.000 1.385 236 I CB -0.324 37.752 38.000 0.126 0.000 1.064 236 I HN 0.348 nan 8.210 nan 0.000 0.414 237 A N 0.903 123.783 122.820 0.100 0.000 1.865 237 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 237 A C 2.564 180.178 177.584 0.049 0.000 1.191 237 A CA 2.073 54.151 52.037 0.068 0.000 0.623 237 A CB -1.038 17.971 19.000 0.015 0.000 0.826 237 A HN 0.424 nan 8.150 nan 0.000 0.444 238 A N -0.591 122.243 122.820 0.023 0.000 1.978 238 A HA -0.202 4.118 4.320 -0.001 0.000 0.220 238 A C 2.145 179.722 177.584 -0.013 0.000 1.170 238 A CA 2.000 54.036 52.037 -0.002 0.000 0.636 238 A CB -0.458 18.538 19.000 -0.007 0.000 0.810 238 A HN 0.502 nan 8.150 nan 0.000 0.448 239 K N -1.119 119.272 120.400 -0.016 0.000 2.211 239 K HA -0.154 4.166 4.320 -0.001 0.000 0.203 239 K C 1.018 177.515 176.600 -0.172 0.000 1.050 239 K CA 1.259 57.486 56.287 -0.101 0.000 0.945 239 K CB -0.211 32.204 32.500 -0.142 0.000 0.732 239 K HN 0.695 nan 8.250 nan 0.000 0.451 240 H N 0.257 119.308 119.070 -0.032 0.000 2.586 240 H HA 0.122 4.678 4.556 -0.000 0.000 0.273 240 H C -0.097 175.142 175.328 -0.149 0.000 0.997 240 H CA -0.001 56.008 56.048 -0.066 0.000 1.177 240 H CB 0.445 30.173 29.762 -0.057 0.000 1.471 240 H HN 0.241 nan 8.280 nan 0.000 0.538 241 N N 1.576 120.260 118.700 -0.025 0.000 2.735 241 N HA -0.161 4.579 4.740 -0.001 0.000 0.248 241 N C -0.311 175.121 175.510 -0.129 0.000 1.083 241 N CA 0.860 53.870 53.050 -0.066 0.000 0.703 241 N CB -0.489 37.965 38.487 -0.055 0.000 1.005 241 N HN 0.362 nan 8.380 nan 0.000 0.550 242 K N 0.053 120.355 120.400 -0.163 0.000 2.352 242 K HA 0.484 4.804 4.320 -0.001 0.000 0.240 242 K C 0.875 177.404 176.600 -0.119 0.000 1.017 242 K CA -0.390 55.756 56.287 -0.235 0.000 0.851 242 K CB 1.130 33.328 32.500 -0.502 0.000 1.261 242 K HN 0.194 nan 8.250 nan 0.000 0.451 243 T N -2.262 112.234 114.554 -0.096 0.000 2.849 243 T HA 0.124 4.473 4.350 -0.001 0.000 0.284 243 T C 1.230 175.913 174.700 -0.029 0.000 1.004 243 T CA -0.220 61.852 62.100 -0.046 0.000 1.021 243 T CB 0.594 69.446 68.868 -0.028 0.000 1.013 243 T HN 0.434 nan 8.240 nan 0.000 0.527 244 T N 1.351 115.896 114.554 -0.016 0.000 2.759 244 T HA -0.063 4.287 4.350 -0.001 0.000 0.269 244 T C 2.379 177.080 174.700 0.003 0.000 1.042 244 T CA 1.421 63.516 62.100 -0.008 0.000 1.140 244 T CB -0.834 68.022 68.868 -0.019 0.000 0.864 244 T HN 0.804 nan 8.240 nan 0.000 0.455 245 A N 1.413 124.236 122.820 0.005 0.000 1.902 245 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 245 A C 2.293 179.900 177.584 0.039 0.000 1.181 245 A CA 1.606 53.655 52.037 0.021 0.000 0.623 245 A CB -0.687 18.326 19.000 0.021 0.000 0.818 245 A HN 0.540 nan 8.150 nan 0.000 0.443 246 Q N -0.638 119.181 119.800 0.032 0.000 2.124 246 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 246 Q C 2.091 178.182 176.000 0.151 0.000 0.977 246 Q CA 1.540 57.380 55.803 0.062 0.000 0.850 246 Q CB -0.295 28.440 28.738 -0.005 0.000 0.901 246 Q HN 0.497 nan 8.270 nan 0.000 0.429 247 V N 0.857 120.843 119.914 0.120 0.000 2.427 247 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 247 V C 2.020 178.179 176.094 0.108 0.000 1.051 247 V CA 1.411 63.798 62.300 0.145 0.000 1.048 247 V CB -0.340 31.528 31.823 0.075 0.000 0.666 247 V HN 0.364 nan 8.190 nan 0.000 0.456 248 L N -0.947 120.326 121.223 0.083 0.000 2.291 248 L HA -0.058 4.282 4.340 -0.001 0.000 0.214 248 L C 2.136 179.088 176.870 0.138 0.000 1.120 248 L CA 1.246 56.155 54.840 0.115 0.000 0.799 248 L CB -0.313 41.787 42.059 0.070 0.000 0.925 248 L HN 0.293 nan 8.230 nan 0.000 0.446 249 I N -0.925 119.695 120.570 0.084 0.000 2.703 249 I HA -0.125 4.044 4.170 -0.001 0.000 0.259 249 I C 2.630 178.730 176.117 -0.028 0.000 1.151 249 I CA 0.326 61.645 61.300 0.032 0.000 1.470 249 I CB -0.009 37.992 38.000 0.002 0.000 1.112 249 I HN 0.103 nan 8.210 nan 0.000 0.437 250 R N 1.213 121.699 120.500 -0.024 0.000 2.092 250 R HA -0.166 4.174 4.340 -0.001 0.000 0.231 250 R C 2.167 178.435 176.300 -0.053 0.000 1.119 250 R CA 1.500 57.514 56.100 -0.145 0.000 0.970 250 R CB -0.833 29.303 30.300 -0.273 0.000 0.864 250 R HN 0.353 nan 8.270 nan 0.000 0.440 251 F N 2.100 121.983 119.950 -0.111 0.000 2.069 251 F HA -0.102 4.425 4.527 -0.001 0.000 0.298 251 F C -0.788 174.967 175.800 -0.076 0.000 1.113 251 F CA 1.077 59.028 58.000 -0.083 0.000 1.214 251 F CB -0.505 38.475 39.000 -0.032 0.000 0.978 251 F HN 0.112 nan 8.300 nan 0.000 0.474 252 P HA -0.169 nan 4.420 nan 0.000 0.221 252 P C 1.679 178.850 177.300 -0.215 0.000 1.150 252 P CA 1.685 64.586 63.100 -0.332 0.000 0.800 252 P CB -0.303 31.286 31.700 -0.184 0.000 0.787 253 M N -0.661 118.844 119.600 -0.158 0.000 2.213 253 M HA -0.134 4.346 4.480 -0.001 0.000 0.263 253 M C 2.101 178.318 176.300 -0.139 0.000 1.062 253 M CA 1.722 56.936 55.300 -0.143 0.000 1.105 253 M CB -0.650 31.842 32.600 -0.179 0.000 1.385 253 M HN -0.015 nan 8.290 nan 0.000 0.417 254 Q N -0.341 119.371 119.800 -0.147 0.000 2.444 254 Q HA 0.010 4.350 4.340 -0.001 0.000 0.206 254 Q C 1.022 176.949 176.000 -0.120 0.000 0.948 254 Q CA 0.363 56.093 55.803 -0.121 0.000 0.946 254 Q CB 0.255 28.933 28.738 -0.100 0.000 1.027 254 Q HN 0.469 nan 8.270 nan 0.000 0.513 255 R N 0.501 120.899 120.500 -0.170 0.000 2.427 255 R HA 0.124 4.464 4.340 -0.001 0.000 0.262 255 R C -0.254 175.967 176.300 -0.131 0.000 0.943 255 R CA -0.137 55.861 56.100 -0.171 0.000 1.081 255 R CB 0.366 30.503 30.300 -0.272 0.000 1.166 255 R HN 0.144 nan 8.270 nan 0.000 0.534 256 N N 1.051 119.684 118.700 -0.111 0.000 2.758 256 N HA -0.166 4.573 4.740 -0.001 0.000 0.248 256 N C -0.880 174.580 175.510 -0.084 0.000 1.076 256 N CA 0.964 53.962 53.050 -0.086 0.000 0.696 256 N CB -1.268 37.176 38.487 -0.071 0.000 0.979 256 N HN 0.282 nan 8.380 nan 0.000 0.550 257 L N -0.321 120.844 121.223 -0.097 0.000 2.330 257 L HA 0.585 4.924 4.340 -0.001 0.000 0.271 257 L C 0.833 177.673 176.870 -0.050 0.000 1.013 257 L CA -1.165 53.629 54.840 -0.078 0.000 0.816 257 L CB 1.669 43.666 42.059 -0.103 0.000 1.287 257 L HN -0.251 nan 8.230 nan 0.000 0.435 258 V N 2.217 122.121 119.914 -0.017 0.000 2.583 258 V HA 0.279 4.399 4.120 -0.001 0.000 0.287 258 V C 0.019 176.143 176.094 0.050 0.000 1.051 258 V CA -0.336 61.981 62.300 0.029 0.000 1.010 258 V CB 1.910 33.769 31.823 0.061 0.000 0.988 258 V HN 0.473 nan 8.190 nan 0.000 0.478 259 V N 6.826 126.775 119.914 0.059 0.000 2.656 259 V HA 0.639 4.758 4.120 -0.001 0.000 0.307 259 V C -0.397 175.746 176.094 0.080 0.000 1.051 259 V CA -0.587 61.750 62.300 0.061 0.000 0.893 259 V CB 1.898 33.733 31.823 0.020 0.000 0.999 259 V HN 0.797 nan 8.190 nan 0.000 0.426 260 I N 4.967 125.599 120.570 0.103 0.000 2.862 260 I HA 0.558 4.727 4.170 -0.001 0.000 0.285 260 I C -2.655 173.536 176.117 0.124 0.000 1.339 260 I CA -1.782 59.571 61.300 0.087 0.000 1.002 260 I CB 1.394 39.431 38.000 0.061 0.000 1.618 260 I HN 0.379 nan 8.210 nan 0.000 0.593 261 P HA 0.098 nan 4.420 nan 0.000 0.271 261 P C -0.774 176.582 177.300 0.094 0.000 1.216 261 P CA -0.086 63.087 63.100 0.121 0.000 0.776 261 P CB 1.454 33.227 31.700 0.123 0.000 0.881 262 K N 1.809 122.242 120.400 0.056 0.000 2.130 262 K HA 0.495 4.814 4.320 -0.001 0.000 0.268 262 K C -0.982 175.605 176.600 -0.021 0.000 0.983 262 K CA -0.392 55.896 56.287 0.003 0.000 0.893 262 K CB 0.896 33.377 32.500 -0.031 0.000 1.066 262 K HN 0.488 nan 8.250 nan 0.000 0.450 263 S N 2.167 117.840 115.700 -0.046 0.000 2.542 263 S HA 0.260 4.730 4.470 -0.001 0.000 0.276 263 S C -0.303 174.254 174.600 -0.072 0.000 1.148 263 S CA -0.559 57.610 58.200 -0.051 0.000 0.886 263 S CB 1.081 64.269 63.200 -0.020 0.000 1.109 263 S HN 0.425 nan 8.310 nan 0.000 0.458 264 V N 1.103 120.977 119.914 -0.067 0.000 3.483 264 V HA 0.463 4.583 4.120 -0.001 0.000 0.301 264 V C 0.245 176.309 176.094 -0.050 0.000 1.389 264 V CA 0.017 62.279 62.300 -0.064 0.000 1.101 264 V CB 0.061 31.846 31.823 -0.063 0.000 0.971 264 V HN 0.695 nan 8.190 nan 0.000 0.434 265 T N 3.123 117.652 114.554 -0.041 0.000 2.770 265 T HA 0.420 4.770 4.350 -0.001 0.000 0.297 265 T C -1.911 172.778 174.700 -0.018 0.000 0.997 265 T CA -0.886 61.198 62.100 -0.027 0.000 0.949 265 T CB 1.765 70.621 68.868 -0.021 0.000 0.941 265 T HN 0.140 nan 8.240 nan 0.000 0.457 266 P HA -0.168 nan 4.420 nan 0.000 0.218 266 P C 1.674 178.981 177.300 0.012 0.000 1.148 266 P CA 0.868 63.962 63.100 -0.010 0.000 0.822 266 P CB 0.270 31.963 31.700 -0.012 0.000 0.784 267 E N 0.046 120.254 120.200 0.015 0.000 2.158 267 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 267 E C 1.912 178.539 176.600 0.044 0.000 0.982 267 E CA 0.896 57.313 56.400 0.028 0.000 0.823 267 E CB -0.651 29.060 29.700 0.018 0.000 0.766 267 E HN 0.265 nan 8.360 nan 0.000 0.468 268 R N 0.486 121.007 120.500 0.035 0.000 2.090 268 R HA 0.093 4.433 4.340 -0.001 0.000 0.228 268 R C 2.608 178.962 176.300 0.090 0.000 1.110 268 R CA 1.060 57.190 56.100 0.049 0.000 0.973 268 R CB -0.317 29.998 30.300 0.024 0.000 0.869 268 R HN 0.172 nan 8.270 nan 0.000 0.440 269 I N 0.758 121.371 120.570 0.071 0.000 2.208 269 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 269 I C 2.564 178.838 176.117 0.261 0.000 1.097 269 I CA 1.404 62.769 61.300 0.108 0.000 1.363 269 I CB -0.320 37.661 38.000 -0.032 0.000 1.051 269 I HN 0.206 nan 8.210 nan 0.000 0.413 270 A N 0.028 122.955 122.820 0.179 0.000 1.873 270 A HA -0.246 4.073 4.320 -0.001 0.000 0.215 270 A C 2.320 180.045 177.584 0.234 0.000 1.186 270 A CA 1.721 53.882 52.037 0.206 0.000 0.616 270 A CB -0.637 18.434 19.000 0.118 0.000 0.823 270 A HN 0.478 nan 8.150 nan 0.000 0.442 271 E N 0.122 120.418 120.200 0.160 0.000 2.058 271 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 271 E C 1.407 178.095 176.600 0.146 0.000 0.997 271 E CA 1.528 58.003 56.400 0.125 0.000 0.801 271 E CB -0.187 29.558 29.700 0.076 0.000 0.746 271 E HN 0.536 nan 8.360 nan 0.000 0.450 272 N N -0.255 118.558 118.700 0.188 0.000 2.453 272 N HA -0.130 4.609 4.740 -0.001 0.000 0.183 272 N C 1.208 176.821 175.510 0.171 0.000 1.041 272 N CA 0.609 53.769 53.050 0.183 0.000 0.900 272 N CB -0.282 38.352 38.487 0.246 0.000 0.961 272 N HN 0.238 nan 8.380 nan 0.000 0.443 273 F N 1.206 121.204 119.950 0.079 0.000 2.416 273 F HA 0.160 4.686 4.527 -0.001 0.000 0.296 273 F C 0.736 176.586 175.800 0.084 0.000 1.099 273 F CA 0.449 58.453 58.000 0.006 0.000 1.427 273 F CB 0.239 39.267 39.000 0.046 0.000 1.079 273 F HN -0.224 nan 8.300 nan 0.000 0.536 274 K N 1.287 121.765 120.400 0.130 0.000 2.480 274 K HA 0.151 4.471 4.320 -0.001 0.000 0.241 274 K C 0.377 176.987 176.600 0.016 0.000 1.261 274 K CA 0.167 56.506 56.287 0.086 0.000 1.193 274 K CB 0.003 32.577 32.500 0.123 0.000 1.598 274 K HN 0.235 nan 8.250 nan 0.000 0.278 275 V N -2.772 117.048 119.914 -0.156 0.000 3.398 275 V HA 0.170 4.290 4.120 -0.001 0.000 0.298 275 V C 0.698 176.605 176.094 -0.311 0.000 1.496 275 V CA -0.140 62.072 62.300 -0.146 0.000 1.044 275 V CB -0.528 31.072 31.823 -0.370 0.000 0.880 275 V HN 0.301 nan 8.190 nan 0.000 0.443 276 F N 2.634 122.536 119.950 -0.080 0.000 2.727 276 F HA 0.286 4.813 4.527 -0.001 0.000 0.302 276 F C 1.484 177.262 175.800 -0.036 0.000 1.097 276 F CA 0.466 58.393 58.000 -0.122 0.000 1.330 276 F CB 0.340 39.221 39.000 -0.198 0.000 1.084 276 F HN 0.384 nan 8.300 nan 0.000 0.578 277 D N -0.331 120.202 120.400 0.221 0.000 2.462 277 D HA 0.118 4.758 4.640 -0.001 0.000 0.221 277 D C -0.066 176.407 176.300 0.288 0.000 1.173 277 D CA -0.078 54.046 54.000 0.207 0.000 0.831 277 D CB -0.592 40.312 40.800 0.173 0.000 1.001 277 D HN 0.204 nan 8.370 nan 0.000 0.499 278 F N -1.464 118.478 119.950 -0.013 0.000 2.741 278 F HA 0.726 5.253 4.527 -0.001 0.000 0.313 278 F C -1.629 174.142 175.800 -0.048 0.000 1.153 278 F CA -1.275 56.717 58.000 -0.014 0.000 0.931 278 F CB 1.229 40.218 39.000 -0.019 0.000 1.335 278 F HN -0.250 nan 8.300 nan 0.000 0.460 279 E N 1.680 121.788 120.200 -0.155 0.000 2.272 279 E HA 0.530 4.879 4.350 -0.001 0.000 0.269 279 E C -1.551 174.942 176.600 -0.179 0.000 0.877 279 E CA -0.906 55.334 56.400 -0.266 0.000 0.755 279 E CB 2.666 32.322 29.700 -0.074 0.000 1.192 279 E HN 0.673 nan 8.360 nan 0.000 0.422 280 L N 2.494 123.558 121.223 -0.265 0.000 2.349 280 L HA 0.224 4.564 4.340 -0.001 0.000 0.275 280 L C 0.771 177.656 176.870 0.025 0.000 1.115 280 L CA -0.345 54.440 54.840 -0.093 0.000 0.820 280 L CB 0.881 42.885 42.059 -0.093 0.000 1.135 280 L HN 0.550 nan 8.230 nan 0.000 0.445 281 S N 0.561 116.330 115.700 0.114 0.000 2.589 281 S HA 0.036 4.505 4.470 -0.001 0.000 0.265 281 S C 1.265 175.890 174.600 0.041 0.000 1.342 281 S CA -0.209 58.036 58.200 0.075 0.000 1.005 281 S CB 1.243 64.493 63.200 0.084 0.000 0.909 281 S HN 0.744 nan 8.310 nan 0.000 0.555 282 S N 0.225 115.940 115.700 0.025 0.000 2.419 282 S HA -0.239 4.231 4.470 -0.001 0.000 0.233 282 S C 1.821 176.428 174.600 0.012 0.000 1.016 282 S CA 1.195 59.405 58.200 0.016 0.000 0.974 282 S CB -0.760 62.444 63.200 0.007 0.000 0.786 282 S HN 0.833 nan 8.310 nan 0.000 0.492 283 Q N 1.160 120.969 119.800 0.014 0.000 2.046 283 Q HA -0.166 4.174 4.340 -0.001 0.000 0.200 283 Q C 1.378 177.375 176.000 -0.006 0.000 0.975 283 Q CA 1.741 57.546 55.803 0.003 0.000 0.836 283 Q CB -0.202 28.541 28.738 0.009 0.000 0.896 283 Q HN 0.522 nan 8.270 nan 0.000 0.428 284 D N -0.036 120.377 120.400 0.022 0.000 2.123 284 D HA -0.183 4.457 4.640 -0.001 0.000 0.196 284 D C 1.933 178.205 176.300 -0.047 0.000 0.992 284 D CA 1.126 55.134 54.000 0.013 0.000 0.833 284 D CB -0.077 40.778 40.800 0.091 0.000 0.954 284 D HN 0.316 nan 8.370 nan 0.000 0.455 285 M N 0.444 120.047 119.600 0.006 0.000 2.067 285 M HA -0.097 4.382 4.480 -0.001 0.000 0.260 285 M C 2.257 178.575 176.300 0.030 0.000 1.069 285 M CA 1.243 56.584 55.300 0.070 0.000 1.117 285 M CB -1.388 31.276 32.600 0.106 0.000 1.334 285 M HN -0.056 nan 8.290 nan 0.000 0.407 286 T N 0.352 114.899 114.554 -0.011 0.000 2.915 286 T HA -0.088 4.262 4.350 -0.001 0.000 0.269 286 T C 1.796 176.416 174.700 -0.134 0.000 1.071 286 T CA 1.691 63.767 62.100 -0.041 0.000 1.132 286 T CB -0.249 68.601 68.868 -0.031 0.000 0.878 286 T HN 0.416 nan 8.240 nan 0.000 0.479 287 T N 2.247 116.685 114.554 -0.193 0.000 2.812 287 T HA 0.108 4.458 4.350 -0.001 0.000 0.264 287 T C 1.963 176.199 174.700 -0.774 0.000 1.042 287 T CA 0.734 62.613 62.100 -0.367 0.000 1.140 287 T CB -0.350 68.374 68.868 -0.241 0.000 0.870 287 T HN 0.254 nan 8.240 nan 0.000 0.445 288 L N 0.485 121.350 121.223 -0.596 0.000 2.083 288 L HA -0.010 4.330 4.340 -0.001 0.000 0.209 288 L C 2.362 178.975 176.870 -0.429 0.000 1.083 288 L CA 0.954 55.373 54.840 -0.703 0.000 0.752 288 L CB -0.565 40.897 42.059 -0.996 0.000 0.899 288 L HN 0.240 nan 8.230 nan 0.000 0.433 289 L N -0.535 120.595 121.223 -0.156 0.000 2.131 289 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 289 L C 2.749 179.607 176.870 -0.019 0.000 1.092 289 L CA 1.354 56.231 54.840 0.061 0.000 0.759 289 L CB -0.526 41.591 42.059 0.097 0.000 0.903 289 L HN 0.382 nan 8.230 nan 0.000 0.435 290 S N -1.298 114.295 115.700 -0.177 0.000 2.515 290 S HA -0.146 4.323 4.470 -0.001 0.000 0.231 290 S C 1.573 176.213 174.600 0.067 0.000 0.987 290 S CA 0.453 58.595 58.200 -0.097 0.000 0.936 290 S CB -0.452 62.654 63.200 -0.156 0.000 0.766 290 S HN 0.380 nan 8.310 nan 0.000 0.528 291 Y N 2.115 122.469 120.300 0.089 0.000 2.529 291 Y HA 0.370 4.920 4.550 -0.001 0.000 0.290 291 Y C 0.926 176.956 175.900 0.217 0.000 1.177 291 Y CA -1.624 56.564 58.100 0.147 0.000 1.305 291 Y CB -1.622 36.948 38.460 0.183 0.000 1.047 291 Y HN 0.322 nan 8.280 nan 0.000 0.522 292 N N 1.496 120.377 118.700 0.302 0.000 2.357 292 N HA -0.054 4.685 4.740 -0.001 0.000 0.257 292 N C 0.827 176.453 175.510 0.193 0.000 1.250 292 N CA 0.526 53.729 53.050 0.254 0.000 0.862 292 N CB 0.460 39.044 38.487 0.163 0.000 1.066 292 N HN 0.212 nan 8.380 nan 0.000 0.468 293 R N 1.851 122.472 120.500 0.202 0.000 2.487 293 R HA 0.218 4.557 4.340 -0.001 0.000 0.272 293 R C -0.415 175.986 176.300 0.169 0.000 0.928 293 R CA -0.384 55.789 56.100 0.122 0.000 1.077 293 R CB 0.125 30.426 30.300 0.002 0.000 1.265 293 R HN 0.622 nan 8.270 nan 0.000 0.537 294 N N 0.374 119.192 118.700 0.197 0.000 2.756 294 N HA -0.213 4.526 4.740 -0.001 0.000 0.248 294 N C -1.268 174.390 175.510 0.247 0.000 1.062 294 N CA 1.004 54.156 53.050 0.170 0.000 0.696 294 N CB -1.214 37.344 38.487 0.118 0.000 0.946 294 N HN 0.330 nan 8.380 nan 0.000 0.548 295 W N 1.566 122.943 121.300 0.129 0.000 2.349 295 W HA 0.403 5.063 4.660 -0.000 0.000 0.309 295 W C 0.017 176.669 176.519 0.222 0.000 1.083 295 W CA -0.689 56.758 57.345 0.169 0.000 1.224 295 W CB 0.718 30.291 29.460 0.189 0.000 1.256 295 W HN -0.046 nan 8.180 nan 0.000 0.461 296 R N 5.043 125.324 120.500 -0.365 0.000 2.346 296 R HA 0.300 4.640 4.340 -0.001 0.000 0.311 296 R C 0.532 176.438 176.300 -0.656 0.000 0.983 296 R CA -0.606 55.257 56.100 -0.396 0.000 0.880 296 R CB 1.986 32.148 30.300 -0.231 0.000 1.100 296 R HN 0.519 nan 8.270 nan 0.000 0.453 297 V N 1.298 120.967 119.914 -0.408 0.000 2.323 297 V HA -0.135 3.984 4.120 -0.001 0.000 0.244 297 V C 0.713 177.061 176.094 0.423 0.000 1.041 297 V CA 1.292 63.559 62.300 -0.056 0.000 1.025 297 V CB 0.221 32.136 31.823 0.152 0.000 0.656 297 V HN 0.756 nan 8.190 nan 0.000 0.451 298 C N 0.779 120.334 119.300 0.425 0.000 2.250 298 C HA 0.715 5.175 4.460 -0.001 0.000 0.319 298 C C 1.172 176.457 174.990 0.491 0.000 1.124 298 C CA -0.203 59.170 59.018 0.593 0.000 1.527 298 C CB -0.113 28.104 27.740 0.796 0.000 2.001 298 C HN 0.525 nan 8.230 nan 0.000 0.435 299 A N 2.796 125.802 122.820 0.310 0.000 2.469 299 A HA 0.386 4.706 4.320 -0.001 0.000 0.245 299 A C 0.831 178.648 177.584 0.388 0.000 1.221 299 A CA -0.102 52.167 52.037 0.386 0.000 0.946 299 A CB -0.123 18.991 19.000 0.189 0.000 1.049 299 A HN 0.962 nan 8.150 nan 0.000 0.529 300 L N -0.288 120.981 121.223 0.077 0.000 3.879 300 L HA -0.201 4.139 4.340 -0.001 0.000 0.481 300 L C 0.760 177.608 176.870 -0.036 0.000 1.232 300 L CA 0.326 55.080 54.840 -0.144 0.000 0.736 300 L CB -1.445 40.306 42.059 -0.513 0.000 1.511 300 L HN 0.508 nan 8.230 nan 0.000 0.830 301 L N -0.399 120.749 121.223 -0.124 0.000 2.362 301 L HA -0.121 4.218 4.340 -0.001 0.000 0.219 301 L C 2.150 178.914 176.870 -0.177 0.000 1.134 301 L CA 1.271 56.030 54.840 -0.135 0.000 0.807 301 L CB -0.356 41.612 42.059 -0.152 0.000 0.927 301 L HN 0.874 nan 8.230 nan 0.000 0.447 302 S N -2.098 113.489 115.700 -0.188 0.000 2.522 302 S HA -0.069 4.401 4.470 -0.001 0.000 0.227 302 S C 1.311 175.827 174.600 -0.140 0.000 0.986 302 S CA 0.092 58.187 58.200 -0.174 0.000 0.929 302 S CB -0.413 62.656 63.200 -0.219 0.000 0.769 302 S HN 0.442 nan 8.310 nan 0.000 0.529 303 C N 1.515 120.739 119.300 -0.128 0.000 2.760 303 C HA 0.424 4.883 4.460 -0.001 0.000 0.293 303 C C 2.216 177.062 174.990 -0.240 0.000 1.383 303 C CA -0.142 58.831 59.018 -0.075 0.000 1.771 303 C CB -1.553 26.223 27.740 0.061 0.000 2.353 303 C HN 0.671 nan 8.230 nan 0.000 0.578 304 T N 0.473 114.753 114.554 -0.458 0.000 2.897 304 T HA -0.116 4.233 4.350 -0.001 0.000 0.271 304 T C 1.641 176.170 174.700 -0.286 0.000 1.084 304 T CA 1.999 63.644 62.100 -0.759 0.000 1.123 304 T CB -0.056 68.548 68.868 -0.440 0.000 0.865 304 T HN 0.548 nan 8.240 nan 0.000 0.496 305 S N -0.196 115.435 115.700 -0.115 0.000 2.540 305 S HA 0.159 4.629 4.470 -0.001 0.000 0.218 305 S C 0.300 174.926 174.600 0.044 0.000 0.977 305 S CA -0.565 57.627 58.200 -0.013 0.000 0.918 305 S CB -0.047 63.125 63.200 -0.046 0.000 0.806 305 S HN 0.589 nan 8.310 nan 0.000 0.496 306 H N 3.334 122.395 119.070 -0.015 0.000 2.815 306 H HA 0.066 4.622 4.556 -0.000 0.000 0.350 306 H C 1.314 176.679 175.328 0.062 0.000 1.080 306 H CA 0.684 56.748 56.048 0.026 0.000 1.433 306 H CB 0.796 30.592 29.762 0.057 0.000 1.432 306 H HN 0.264 nan 8.280 nan 0.000 0.592 307 K N 2.864 123.266 120.400 0.002 0.000 2.281 307 K HA -0.111 4.209 4.320 -0.001 0.000 0.203 307 K C -0.053 176.663 176.600 0.193 0.000 1.046 307 K CA 1.658 57.988 56.287 0.072 0.000 0.938 307 K CB 0.371 32.841 32.500 -0.050 0.000 0.737 307 K HN 0.423 nan 8.250 nan 0.000 0.458 308 D N 0.109 120.766 120.400 0.427 0.000 2.501 308 D HA 0.007 4.647 4.640 -0.001 0.000 0.226 308 D C -0.805 175.471 176.300 -0.040 0.000 1.198 308 D CA -0.406 53.666 54.000 0.121 0.000 0.830 308 D CB -0.064 40.758 40.800 0.037 0.000 1.014 308 D HN 0.156 nan 8.370 nan 0.000 0.496 309 Y N 3.533 123.786 120.300 -0.078 0.000 2.632 309 Y HA 0.051 4.601 4.550 -0.000 0.000 0.329 309 Y C -1.288 174.392 175.900 -0.368 0.000 1.174 309 Y CA -1.178 56.763 58.100 -0.264 0.000 1.469 309 Y CB 1.022 39.336 38.460 -0.242 0.000 1.242 309 Y HN -0.066 nan 8.280 nan 0.000 0.540 310 P HA -0.055 nan 4.420 nan 0.000 0.235 310 P C 0.055 176.950 177.300 -0.675 0.000 1.177 310 P CA 0.983 63.559 63.100 -0.873 0.000 0.785 310 P CB 0.235 31.384 31.700 -0.919 0.000 0.885 311 F N -1.230 118.236 119.950 -0.808 0.000 2.730 311 F HA 0.275 4.802 4.527 -0.000 0.000 0.295 311 F C 1.764 177.529 175.800 -0.057 0.000 1.143 311 F CA -0.688 57.101 58.000 -0.352 0.000 1.367 311 F CB -1.288 37.548 39.000 -0.274 0.000 0.970 311 F HN 0.047 nan 8.300 nan 0.000 0.514 312 H N -1.442 117.762 119.070 0.224 0.000 2.465 312 H HA 0.086 4.642 4.556 -0.001 0.000 0.289 312 H C 0.913 176.324 175.328 0.138 0.000 1.022 312 H CA 0.197 56.376 56.048 0.218 0.000 1.340 312 H CB 0.471 30.349 29.762 0.193 0.000 1.437 312 H HN -0.003 nan 8.280 nan 0.000 0.539 313 E N 1.143 121.461 120.200 0.196 0.000 2.392 313 E HA -0.061 4.289 4.350 -0.001 0.000 0.259 313 E C 0.893 177.590 176.600 0.161 0.000 1.108 313 E CA 0.071 56.545 56.400 0.124 0.000 0.916 313 E CB 1.182 30.893 29.700 0.019 0.000 0.989 313 E HN 0.451 nan 8.360 nan 0.000 0.432 314 E N 1.376 121.682 120.200 0.177 0.000 2.051 314 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 314 E C 0.340 177.145 176.600 0.342 0.000 0.991 314 E CA 1.260 57.811 56.400 0.252 0.000 0.799 314 E CB 0.170 30.053 29.700 0.305 0.000 0.748 314 E HN 0.412 nan 8.360 nan 0.000 0.449 315 F N 0.000 119.994 119.950 0.073 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 58.036 58.000 0.061 0.000 1.383 315 F CB 0.000 38.979 39.000 -0.036 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574