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 1bbj_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPAS LSVSVGETVT ITcRASENIY SNLAWYQQKQ GKSPQLLVYA DATA SEQUENCE ATNLADGVPS RFSGSGSGTQ YSLKINSLQS EDFGSYYcQH FWGTPYTFGG DATA SEQUENCE GTRLEIKRAD AAPTVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.022 0.000 2.045 1 D CA 0.000 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.817 40.800 0.028 0.000 0.688 2 I N 1.344 121.927 120.570 0.022 0.000 2.529 2 I HA 0.205 4.375 4.170 -0.000 0.000 0.284 2 I C -1.189 174.894 176.117 -0.056 0.000 1.088 2 I CA -0.414 60.845 61.300 -0.068 0.000 1.062 2 I CB 1.761 39.653 38.000 -0.181 0.000 1.218 2 I HN 0.212 nan 8.210 nan 0.000 0.442 3 Q N 8.566 128.354 119.800 -0.020 0.000 2.257 3 Q HA 0.386 4.725 4.340 -0.000 0.000 0.255 3 Q C -1.680 174.326 176.000 0.009 0.000 0.920 3 Q CA -0.709 55.110 55.803 0.026 0.000 0.927 3 Q CB 1.925 30.686 28.738 0.038 0.000 1.229 3 Q HN 0.635 nan 8.270 nan 0.000 0.433 4 M N 2.795 122.422 119.600 0.045 0.000 2.264 4 M HA 0.340 4.820 4.480 -0.000 0.000 0.352 4 M C -0.553 175.780 176.300 0.055 0.000 1.173 4 M CA -0.350 54.965 55.300 0.025 0.000 1.075 4 M CB 1.272 33.883 32.600 0.019 0.000 1.621 4 M HN 0.558 nan 8.290 nan 0.000 0.457 5 T N 2.878 117.465 114.554 0.055 0.000 2.786 5 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 5 T C -0.096 174.661 174.700 0.094 0.000 0.992 5 T CA -0.685 61.460 62.100 0.075 0.000 0.954 5 T CB 1.627 70.532 68.868 0.063 0.000 0.934 5 T HN 0.472 nan 8.240 nan 0.000 0.440 6 Q N 1.553 121.423 119.800 0.117 0.000 2.245 6 Q HA 0.672 5.012 4.340 -0.000 0.000 0.256 6 Q C -0.654 175.425 176.000 0.131 0.000 0.942 6 Q CA -0.596 55.299 55.803 0.153 0.000 0.896 6 Q CB 1.824 30.674 28.738 0.187 0.000 1.272 6 Q HN 0.639 nan 8.270 nan 0.000 0.442 7 S N 2.478 118.259 115.700 0.136 0.000 2.546 7 S HA 0.602 5.072 4.470 -0.000 0.000 0.272 7 S C -2.675 171.982 174.600 0.094 0.000 1.140 7 S CA -1.291 56.969 58.200 0.100 0.000 0.920 7 S CB 1.530 64.778 63.200 0.081 0.000 1.083 7 S HN 0.390 nan 8.310 nan 0.000 0.476 8 P HA 0.431 nan 4.420 nan 0.000 0.282 8 P C 0.190 177.534 177.300 0.074 0.000 1.287 8 P CA -0.380 62.758 63.100 0.063 0.000 0.792 8 P CB 1.004 32.731 31.700 0.046 0.000 1.163 9 A N 0.425 123.285 122.820 0.066 0.000 1.887 9 A HA 0.125 4.445 4.320 -0.000 0.000 0.212 9 A C 1.070 178.693 177.584 0.066 0.000 1.198 9 A CA 1.297 53.375 52.037 0.068 0.000 0.628 9 A CB -0.957 18.080 19.000 0.062 0.000 0.847 9 A HN 0.687 nan 8.150 nan 0.000 0.449 10 S N -1.527 114.210 115.700 0.062 0.000 2.542 10 S HA 0.750 5.220 4.470 -0.000 0.000 0.293 10 S C -1.253 173.386 174.600 0.065 0.000 1.089 10 S CA -0.640 57.602 58.200 0.069 0.000 0.961 10 S CB 1.861 65.100 63.200 0.066 0.000 1.062 10 S HN 0.337 nan 8.310 nan 0.000 0.483 11 L N 1.617 122.886 121.223 0.078 0.000 2.528 11 L HA 0.633 4.973 4.340 -0.000 0.000 0.267 11 L C -0.716 176.207 176.870 0.088 0.000 0.961 11 L CA -0.056 54.825 54.840 0.067 0.000 0.866 11 L CB 2.098 44.189 42.059 0.053 0.000 1.248 11 L HN 0.911 nan 8.230 nan 0.000 0.404 12 S N 4.051 119.800 115.700 0.082 0.000 2.532 12 S HA 0.806 5.276 4.470 -0.000 0.000 0.318 12 S C -0.952 173.692 174.600 0.074 0.000 1.083 12 S CA -0.392 57.871 58.200 0.105 0.000 1.131 12 S CB 0.297 63.569 63.200 0.120 0.000 0.973 12 S HN 0.617 nan 8.310 nan 0.000 0.468 13 V N 2.571 122.519 119.914 0.057 0.000 2.760 13 V HA 0.730 4.850 4.120 -0.000 0.000 0.309 13 V C -0.021 176.076 176.094 0.004 0.000 1.077 13 V CA -0.990 61.323 62.300 0.022 0.000 0.910 13 V CB 1.374 33.197 31.823 0.000 0.000 1.008 13 V HN 0.695 nan 8.190 nan 0.000 0.424 14 S N 2.685 118.377 115.700 -0.013 0.000 2.569 14 S HA 0.396 4.866 4.470 -0.000 0.000 0.274 14 S C 0.484 175.057 174.600 -0.044 0.000 1.353 14 S CA -0.447 57.731 58.200 -0.037 0.000 1.023 14 S CB 0.904 64.082 63.200 -0.037 0.000 0.876 14 S HN 1.054 nan 8.310 nan 0.000 0.540 15 V N 1.872 121.752 119.914 -0.057 0.000 3.287 15 V HA 0.415 4.535 4.120 -0.000 0.000 0.306 15 V C 1.848 177.910 176.094 -0.053 0.000 1.103 15 V CA 0.857 63.126 62.300 -0.053 0.000 1.159 15 V CB -0.298 31.491 31.823 -0.057 0.000 1.036 15 V HN 1.309 nan 8.190 nan 0.000 0.487 16 G N 1.638 110.404 108.800 -0.057 0.000 2.353 16 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.258 16 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.258 16 G C 0.267 175.130 174.900 -0.062 0.000 1.013 16 G CA 0.732 45.797 45.100 -0.058 0.000 0.622 16 G HN 0.738 nan 8.290 nan 0.000 0.535 17 E N 0.061 120.225 120.200 -0.061 0.000 2.620 17 E HA 0.622 4.972 4.350 -0.000 0.000 0.255 17 E C 0.464 177.013 176.600 -0.085 0.000 1.346 17 E CA 0.564 56.926 56.400 -0.062 0.000 1.013 17 E CB 0.600 30.270 29.700 -0.050 0.000 1.131 17 E HN 0.178 nan 8.360 nan 0.000 0.608 18 T N 0.267 114.770 114.554 -0.085 0.000 2.809 18 T HA 0.510 4.860 4.350 -0.000 0.000 0.284 18 T C -1.194 173.442 174.700 -0.106 0.000 0.992 18 T CA -0.761 61.273 62.100 -0.109 0.000 0.957 18 T CB 0.326 69.136 68.868 -0.096 0.000 0.942 18 T HN 0.148 nan 8.240 nan 0.000 0.439 19 V N 4.870 124.699 119.914 -0.142 0.000 2.617 19 V HA 0.683 4.803 4.120 -0.000 0.000 0.298 19 V C 0.216 176.214 176.094 -0.160 0.000 1.048 19 V CA -0.677 61.536 62.300 -0.144 0.000 0.964 19 V CB 1.923 33.637 31.823 -0.182 0.000 1.004 19 V HN 1.025 nan 8.190 nan 0.000 0.466 20 T N 4.615 119.090 114.554 -0.131 0.000 3.050 20 T HA 0.583 4.933 4.350 -0.000 0.000 0.310 20 T C -0.614 174.022 174.700 -0.108 0.000 0.978 20 T CA -0.145 61.879 62.100 -0.127 0.000 1.013 20 T CB 0.708 69.528 68.868 -0.080 0.000 1.000 20 T HN 0.419 nan 8.240 nan 0.000 0.447 21 I N 3.536 124.006 120.570 -0.166 0.000 2.339 21 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 21 I C 0.692 176.820 176.117 0.019 0.000 0.994 21 I CA -0.796 60.444 61.300 -0.101 0.000 1.191 21 I CB 1.607 39.481 38.000 -0.211 0.000 1.343 21 I HN 0.614 nan 8.210 nan 0.000 0.458 22 T N 1.933 116.575 114.554 0.145 0.000 2.918 22 T HA 0.574 4.924 4.350 -0.000 0.000 0.286 22 T C -0.648 174.247 174.700 0.324 0.000 1.026 22 T CA -0.809 61.437 62.100 0.243 0.000 1.031 22 T CB 1.914 70.865 68.868 0.139 0.000 1.046 22 T HN 0.729 nan 8.240 nan 0.000 0.479 23 c N 3.929 122.736 118.600 0.344 0.000 2.522 23 c HA 0.688 5.258 4.570 -0.000 0.000 0.344 23 c C -0.287 173.900 174.090 0.162 0.000 1.104 23 c CA -0.711 55.745 56.329 0.212 0.000 1.317 23 c CB 0.170 42.720 42.510 0.066 0.000 1.896 23 c HN 1.164 nan 8.230 nan 0.000 0.443 24 R N 4.821 125.391 120.500 0.117 0.000 2.294 24 R HA 0.701 5.041 4.340 -0.000 0.000 0.319 24 R C -0.028 176.310 176.300 0.063 0.000 0.984 24 R CA -0.025 56.140 56.100 0.109 0.000 0.861 24 R CB 1.504 31.852 30.300 0.081 0.000 1.104 24 R HN 0.925 nan 8.270 nan 0.000 0.451 25 A N 2.503 125.359 122.820 0.061 0.000 2.340 25 A HA 0.181 4.501 4.320 -0.000 0.000 0.268 25 A C 1.145 178.717 177.584 -0.020 0.000 1.100 25 A CA -0.111 51.912 52.037 -0.023 0.000 0.803 25 A CB 0.779 19.740 19.000 -0.065 0.000 1.043 25 A HN 0.969 nan 8.150 nan 0.000 0.488 26 S N 0.583 116.258 115.700 -0.042 0.000 2.474 26 S HA -0.005 4.464 4.470 -0.000 0.000 0.235 26 S C 0.510 175.096 174.600 -0.023 0.000 0.997 26 S CA 1.117 59.304 58.200 -0.021 0.000 0.949 26 S CB -0.582 62.606 63.200 -0.021 0.000 0.766 26 S HN 0.928 nan 8.310 nan 0.000 0.517 27 E N 0.083 120.257 120.200 -0.044 0.000 2.221 27 E HA 0.283 4.633 4.350 -0.000 0.000 0.242 27 E C -1.253 175.302 176.600 -0.074 0.000 1.218 27 E CA -1.072 55.305 56.400 -0.039 0.000 0.912 27 E CB -0.019 29.664 29.700 -0.028 0.000 1.771 27 E HN 0.050 nan 8.360 nan 0.000 0.490 28 N N 1.281 119.911 118.700 -0.116 0.000 3.229 28 N HA 0.215 4.955 4.740 -0.000 0.000 0.275 28 N C -0.074 175.176 175.510 -0.433 0.000 1.225 28 N CA -0.396 52.521 53.050 -0.222 0.000 1.119 28 N CB -0.100 38.227 38.487 -0.266 0.000 1.392 28 N HN 0.433 nan 8.380 nan 0.000 0.520 29 I N -0.015 120.371 120.570 -0.307 0.000 3.089 29 I HA -0.208 3.962 4.170 -0.000 0.000 0.321 29 I C -0.645 175.208 176.117 -0.441 0.000 1.222 29 I CA 0.430 61.528 61.300 -0.337 0.000 1.452 29 I CB 0.031 37.892 38.000 -0.232 0.000 1.321 29 I HN 0.292 nan 8.210 nan 0.000 0.539 30 Y N 5.342 125.268 120.300 -0.623 0.000 2.826 30 Y HA 0.249 4.799 4.550 0.000 0.000 0.371 30 Y C 1.135 176.894 175.900 -0.234 0.000 1.252 30 Y CA -0.669 57.145 58.100 -0.476 0.000 1.813 30 Y CB -0.920 37.095 38.460 -0.742 0.000 1.913 30 Y HN 0.898 nan 8.280 nan 0.000 0.447 31 S N 0.690 116.452 115.700 0.103 0.000 3.698 31 S HA -0.207 4.263 4.470 -0.000 0.000 0.338 31 S C -0.325 174.269 174.600 -0.010 0.000 1.089 31 S CA 0.461 58.752 58.200 0.152 0.000 0.991 31 S CB -1.468 61.852 63.200 0.199 0.000 0.909 31 S HN 0.652 nan 8.310 nan 0.000 0.485 32 N N 1.573 120.206 118.700 -0.110 0.000 2.816 32 N HA 0.457 5.197 4.740 -0.000 0.000 0.236 32 N C -0.861 174.518 175.510 -0.218 0.000 1.076 32 N CA -0.361 52.657 53.050 -0.054 0.000 0.902 32 N CB 1.289 39.827 38.487 0.086 0.000 1.149 32 N HN 0.365 nan 8.380 nan 0.000 0.506 33 L N 1.367 122.406 121.223 -0.306 0.000 2.482 33 L HA 0.770 5.110 4.340 -0.000 0.000 0.263 33 L C -1.367 175.205 176.870 -0.498 0.000 0.957 33 L CA -0.513 54.005 54.840 -0.536 0.000 0.836 33 L CB 1.908 43.520 42.059 -0.744 0.000 1.324 33 L HN 0.346 nan 8.230 nan 0.000 0.406 34 A N 3.713 126.131 122.820 -0.669 0.000 2.384 34 A HA 0.830 5.150 4.320 -0.000 0.000 0.312 34 A C -2.070 175.091 177.584 -0.705 0.000 1.113 34 A CA -0.519 51.181 52.037 -0.563 0.000 0.779 34 A CB 1.210 19.825 19.000 -0.643 0.000 1.307 34 A HN 0.749 nan 8.150 nan 0.000 0.436 35 W N -0.311 120.709 121.300 -0.467 0.000 2.689 35 W HA 0.689 5.349 4.660 -0.000 0.000 0.340 35 W C -1.297 174.990 176.519 -0.386 0.000 1.060 35 W CA 0.051 57.222 57.345 -0.290 0.000 1.218 35 W CB 1.845 31.242 29.460 -0.106 0.000 1.410 35 W HN 0.614 nan 8.180 nan 0.000 0.528 36 Y N 0.960 121.528 120.300 0.447 0.000 2.524 36 Y HA 0.321 4.871 4.550 -0.000 0.000 0.347 36 Y C -0.360 175.688 175.900 0.248 0.000 1.005 36 Y CA -1.489 56.786 58.100 0.292 0.000 1.025 36 Y CB 2.203 40.842 38.460 0.299 0.000 1.275 36 Y HN 0.267 nan 8.280 nan 0.000 0.460 37 Q N 2.901 122.860 119.800 0.264 0.000 2.331 37 Q HA 0.391 4.731 4.340 -0.000 0.000 0.267 37 Q C -1.503 174.461 176.000 -0.059 0.000 1.006 37 Q CA -0.772 54.958 55.803 -0.123 0.000 0.818 37 Q CB 1.919 30.518 28.738 -0.232 0.000 1.276 37 Q HN 0.833 nan 8.270 nan 0.000 0.450 38 Q N 3.587 123.322 119.800 -0.109 0.000 2.340 38 Q HA 0.290 4.630 4.340 -0.000 0.000 0.268 38 Q C -0.867 175.052 176.000 -0.134 0.000 1.031 38 Q CA -0.270 55.509 55.803 -0.041 0.000 0.804 38 Q CB 1.840 30.648 28.738 0.117 0.000 1.286 38 Q HN 0.678 nan 8.270 nan 0.000 0.448 39 K N 1.517 121.844 120.400 -0.122 0.000 2.218 39 K HA 0.027 4.347 4.320 -0.000 0.000 0.222 39 K C 0.803 177.386 176.600 -0.028 0.000 1.030 39 K CA 0.863 57.059 56.287 -0.152 0.000 0.946 39 K CB 0.371 32.747 32.500 -0.208 0.000 1.000 39 K HN 0.472 nan 8.250 nan 0.000 0.461 40 Q N -1.486 118.322 119.800 0.012 0.000 1.932 40 Q HA 0.221 4.561 4.340 -0.000 0.000 0.191 40 Q C -0.639 175.382 176.000 0.034 0.000 0.777 40 Q CA 0.243 56.076 55.803 0.050 0.000 0.953 40 Q CB 1.760 30.557 28.738 0.098 0.000 1.231 40 Q HN 0.395 nan 8.270 nan 0.000 0.418 41 G N 0.499 109.308 108.800 0.015 0.000 4.571 41 G HA2 0.210 4.169 3.960 -0.000 0.000 0.226 41 G HA3 0.210 4.169 3.960 -0.000 0.000 0.226 41 G C -0.955 173.941 174.900 -0.007 0.000 1.529 41 G CA -0.562 44.541 45.100 0.005 0.000 1.161 41 G HN -0.045 nan 8.290 nan 0.000 0.572 42 K N 0.165 120.556 120.400 -0.015 0.000 2.533 42 K HA 0.580 4.900 4.320 -0.000 0.000 0.272 42 K C 0.081 176.658 176.600 -0.038 0.000 0.985 42 K CA -0.661 55.612 56.287 -0.023 0.000 0.876 42 K CB 1.595 34.085 32.500 -0.016 0.000 1.452 42 K HN 0.131 nan 8.250 nan 0.000 0.439 43 S N 2.589 118.267 115.700 -0.037 0.000 2.593 43 S HA 0.038 4.508 4.470 -0.000 0.000 0.300 43 S C -2.265 172.305 174.600 -0.050 0.000 1.267 43 S CA -0.491 57.679 58.200 -0.049 0.000 1.065 43 S CB -0.329 62.853 63.200 -0.030 0.000 0.807 43 S HN 0.240 nan 8.310 nan 0.000 0.499 44 P HA 0.105 nan 4.420 nan 0.000 0.267 44 P C -0.291 177.025 177.300 0.026 0.000 1.200 44 P CA 0.015 63.079 63.100 -0.061 0.000 0.772 44 P CB 0.429 31.975 31.700 -0.257 0.000 0.855 45 Q N 1.177 121.053 119.800 0.126 0.000 2.345 45 Q HA 0.405 4.745 4.340 -0.000 0.000 0.268 45 Q C -0.513 175.671 176.000 0.307 0.000 1.054 45 Q CA -0.882 55.015 55.803 0.156 0.000 0.835 45 Q CB 1.837 30.615 28.738 0.067 0.000 1.339 45 Q HN 0.455 nan 8.270 nan 0.000 0.447 46 L N 3.763 125.145 121.223 0.265 0.000 2.315 46 L HA 0.146 4.486 4.340 -0.000 0.000 0.283 46 L C 0.772 177.694 176.870 0.087 0.000 1.089 46 L CA 0.112 55.090 54.840 0.230 0.000 0.833 46 L CB 0.400 42.592 42.059 0.221 0.000 1.170 46 L HN 0.627 nan 8.230 nan 0.000 0.442 47 L N 5.601 126.835 121.223 0.018 0.000 2.185 47 L HA 0.172 4.511 4.340 -0.000 0.000 0.198 47 L C 0.313 177.154 176.870 -0.048 0.000 1.079 47 L CA 0.496 55.275 54.840 -0.101 0.000 0.780 47 L CB 0.130 42.070 42.059 -0.198 0.000 0.955 47 L HN 0.485 nan 8.230 nan 0.000 0.462 48 V N -0.773 119.148 119.914 0.011 0.000 2.668 48 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 48 V C -1.204 174.892 176.094 0.003 0.000 1.071 48 V CA -0.843 61.444 62.300 -0.022 0.000 0.894 48 V CB 1.459 33.304 31.823 0.036 0.000 1.008 48 V HN 0.274 nan 8.190 nan 0.000 0.425 49 Y N 4.603 124.911 120.300 0.012 0.000 2.453 49 Y HA 0.851 5.400 4.550 -0.000 0.000 0.326 49 Y C 0.771 176.681 175.900 0.017 0.000 1.186 49 Y CA -0.813 57.285 58.100 -0.004 0.000 1.200 49 Y CB 1.366 39.841 38.460 0.025 0.000 1.247 49 Y HN 2.069 nan 8.280 nan 0.000 0.482 50 A N 1.342 124.279 122.820 0.196 0.000 2.745 50 A HA 0.048 4.368 4.320 -0.000 0.000 0.296 50 A C 1.338 178.946 177.584 0.039 0.000 1.500 50 A CA 1.246 53.359 52.037 0.127 0.000 0.766 50 A CB -2.315 16.816 19.000 0.217 0.000 1.030 50 A HN 2.659 nan 8.150 nan 0.000 0.489 51 A N -2.773 120.059 122.820 0.021 0.000 2.798 51 A HA 0.050 4.370 4.320 -0.000 0.000 0.282 51 A C 1.796 179.465 177.584 0.142 0.000 1.464 51 A CA 2.719 54.829 52.037 0.122 0.000 0.844 51 A CB -2.016 17.136 19.000 0.253 0.000 1.006 51 A HN 2.773 nan 8.150 nan 0.000 0.577 52 T N -3.560 111.015 114.554 0.035 0.000 4.641 52 T HA 0.039 4.389 4.350 -0.000 0.000 0.296 52 T C -0.214 174.416 174.700 -0.115 0.000 0.966 52 T CA 0.686 62.786 62.100 -0.001 0.000 0.574 52 T CB -0.935 67.941 68.868 0.013 0.000 0.950 52 T HN 0.584 nan 8.240 nan 0.000 0.697 53 N N 1.882 120.418 118.700 -0.274 0.000 2.458 53 N HA 0.563 5.302 4.740 -0.000 0.000 0.270 53 N C -0.771 174.374 175.510 -0.609 0.000 1.102 53 N CA -0.315 52.415 53.050 -0.533 0.000 0.967 53 N CB 1.169 39.066 38.487 -0.983 0.000 1.078 53 N HN 0.245 nan 8.380 nan 0.000 0.471 54 L N 2.135 123.156 121.223 -0.337 0.000 2.349 54 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 54 L C 0.205 177.034 176.870 -0.069 0.000 1.115 54 L CA -0.116 54.627 54.840 -0.161 0.000 0.820 54 L CB 0.477 42.508 42.059 -0.047 0.000 1.135 54 L HN 0.637 nan 8.230 nan 0.000 0.445 55 A N 3.080 125.925 122.820 0.040 0.000 2.322 55 A HA 0.186 4.506 4.320 -0.000 0.000 0.269 55 A C 1.005 178.671 177.584 0.135 0.000 1.094 55 A CA -0.112 52.056 52.037 0.219 0.000 0.807 55 A CB 0.176 19.292 19.000 0.193 0.000 1.047 55 A HN 0.934 nan 8.150 nan 0.000 0.487 56 D N 1.637 122.129 120.400 0.154 0.000 2.242 56 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 56 D C 1.606 177.947 176.300 0.068 0.000 1.012 56 D CA 2.824 56.883 54.000 0.099 0.000 0.875 56 D CB -0.009 40.840 40.800 0.081 0.000 0.922 56 D HN 0.638 nan 8.370 nan 0.000 0.448 57 G N -1.266 107.568 108.800 0.056 0.000 3.233 57 G HA2 0.243 4.203 3.960 -0.000 0.000 0.234 57 G HA3 0.243 4.203 3.960 -0.000 0.000 0.234 57 G C 0.046 174.975 174.900 0.047 0.000 1.137 57 G CA -0.203 44.926 45.100 0.047 0.000 0.763 57 G HN 0.162 nan 8.290 nan 0.000 0.549 58 V N 1.629 121.567 119.914 0.039 0.000 2.686 58 V HA 0.212 4.332 4.120 -0.000 0.000 0.295 58 V C -1.841 174.315 176.094 0.104 0.000 1.055 58 V CA -1.376 60.943 62.300 0.032 0.000 1.050 58 V CB 1.473 33.265 31.823 -0.051 0.000 0.984 58 V HN 0.055 nan 8.190 nan 0.000 0.482 59 P HA 0.147 nan 4.420 nan 0.000 0.271 59 P C 0.871 178.305 177.300 0.224 0.000 1.216 59 P CA -0.154 63.062 63.100 0.193 0.000 0.776 59 P CB 0.639 32.460 31.700 0.201 0.000 0.881 60 S N 2.760 118.527 115.700 0.110 0.000 2.461 60 S HA -0.274 4.196 4.470 -0.000 0.000 0.249 60 S C 1.622 176.238 174.600 0.027 0.000 1.012 60 S CA 0.952 59.188 58.200 0.060 0.000 0.982 60 S CB -0.653 62.565 63.200 0.031 0.000 0.764 60 S HN 0.529 nan 8.310 nan 0.000 0.506 61 R N 0.357 120.855 120.500 -0.003 0.000 2.323 61 R HA 0.144 4.484 4.340 -0.000 0.000 0.198 61 R C -0.883 175.254 176.300 -0.271 0.000 0.988 61 R CA 0.122 56.133 56.100 -0.148 0.000 1.041 61 R CB -0.184 29.994 30.300 -0.203 0.000 0.926 61 R HN 0.408 nan 8.270 nan 0.000 0.476 62 F N 0.196 120.106 119.950 -0.067 0.000 2.420 62 F HA 0.352 4.878 4.527 -0.000 0.000 0.342 62 F C 0.045 175.784 175.800 -0.102 0.000 1.113 62 F CA -0.290 57.651 58.000 -0.100 0.000 1.059 62 F CB 2.073 41.024 39.000 -0.082 0.000 1.128 62 F HN -0.223 nan 8.300 nan 0.000 0.475 63 S N 1.071 116.802 115.700 0.053 0.000 2.541 63 S HA 0.696 5.166 4.470 -0.000 0.000 0.280 63 S C -0.233 174.350 174.600 -0.028 0.000 1.112 63 S CA -0.960 57.242 58.200 0.004 0.000 0.925 63 S CB 1.930 65.116 63.200 -0.023 0.000 1.067 63 S HN 0.850 nan 8.310 nan 0.000 0.479 64 G N 1.364 110.162 108.800 -0.004 0.000 2.325 64 G HA2 0.556 4.516 3.960 -0.000 0.000 0.298 64 G HA3 0.556 4.516 3.960 -0.000 0.000 0.298 64 G C -0.593 174.346 174.900 0.066 0.000 1.134 64 G CA -0.289 44.843 45.100 0.053 0.000 0.876 64 G HN 0.569 nan 8.290 nan 0.000 0.452 65 S N -0.452 115.307 115.700 0.098 0.000 2.634 65 S HA 0.973 5.443 4.470 -0.000 0.000 0.296 65 S C 0.228 174.871 174.600 0.071 0.000 1.104 65 S CA 0.058 58.287 58.200 0.049 0.000 0.920 65 S CB 2.040 65.244 63.200 0.007 0.000 1.111 65 S HN 1.933 nan 8.310 nan 0.000 0.493 66 G N 0.495 109.259 108.800 -0.060 0.000 2.357 66 G HA2 0.387 4.346 3.960 -0.000 0.000 0.643 66 G HA3 0.387 4.346 3.960 -0.000 0.000 0.643 66 G C -1.179 173.446 174.900 -0.458 0.000 1.358 66 G CA -0.442 44.473 45.100 -0.308 0.000 0.986 66 G HN 1.121 nan 8.290 nan 0.000 0.620 67 S N -1.538 113.690 115.700 -0.787 0.000 2.615 67 S HA 0.833 5.303 4.470 -0.000 0.000 0.268 67 S C 1.127 175.453 174.600 -0.456 0.000 1.146 67 S CA 0.844 58.750 58.200 -0.490 0.000 0.818 67 S CB 1.006 64.091 63.200 -0.192 0.000 1.111 67 S HN 2.847 nan 8.310 nan 0.000 0.465 68 G N 1.525 110.274 108.800 -0.084 0.000 5.186 68 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.291 68 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.291 68 G C 0.782 175.744 174.900 0.103 0.000 1.394 68 G CA 2.417 47.535 45.100 0.030 0.000 1.121 68 G HN 1.974 nan 8.290 nan 0.000 0.802 69 T N -4.121 110.454 114.554 0.036 0.000 3.207 69 T HA 0.413 4.763 4.350 -0.000 0.000 0.277 69 T C 0.442 175.243 174.700 0.168 0.000 0.865 69 T CA 0.727 62.935 62.100 0.180 0.000 0.857 69 T CB 0.602 69.512 68.868 0.069 0.000 1.240 69 T HN 0.544 nan 8.240 nan 0.000 0.618 70 Q N 1.203 120.951 119.800 -0.086 0.000 2.394 70 Q HA 0.502 4.842 4.340 -0.000 0.000 0.259 70 Q C -1.653 174.212 176.000 -0.224 0.000 1.021 70 Q CA -0.368 55.409 55.803 -0.044 0.000 0.805 70 Q CB 1.002 29.708 28.738 -0.052 0.000 1.226 70 Q HN 0.467 nan 8.270 nan 0.000 0.476 71 Y N -0.182 120.166 120.300 0.081 0.000 2.602 71 Y HA 0.508 5.058 4.550 -0.000 0.000 0.330 71 Y C 0.221 176.289 175.900 0.280 0.000 1.114 71 Y CA -0.642 57.548 58.100 0.149 0.000 1.182 71 Y CB 2.154 40.670 38.460 0.094 0.000 1.305 71 Y HN 0.339 nan 8.280 nan 0.000 0.502 72 S N 1.478 117.455 115.700 0.462 0.000 2.533 72 S HA 0.486 4.955 4.470 -0.000 0.000 0.271 72 S C -1.693 172.904 174.600 -0.005 0.000 1.143 72 S CA -0.776 57.575 58.200 0.251 0.000 0.891 72 S CB 1.449 64.693 63.200 0.074 0.000 1.105 72 S HN 0.509 nan 8.310 nan 0.000 0.468 73 L N 2.551 123.482 121.223 -0.487 0.000 2.307 73 L HA 0.587 4.927 4.340 -0.000 0.000 0.284 73 L C -0.773 175.861 176.870 -0.394 0.000 1.023 73 L CA -0.436 53.946 54.840 -0.763 0.000 0.810 73 L CB 1.272 42.542 42.059 -1.314 0.000 1.231 73 L HN 0.573 nan 8.230 nan 0.000 0.423 74 K N 5.733 125.981 120.400 -0.254 0.000 2.426 74 K HA 0.552 4.872 4.320 -0.000 0.000 0.254 74 K C -1.241 175.217 176.600 -0.238 0.000 0.936 74 K CA -0.580 55.580 56.287 -0.211 0.000 0.801 74 K CB 2.421 34.834 32.500 -0.144 0.000 1.139 74 K HN 0.476 nan 8.250 nan 0.000 0.424 75 I N 3.211 123.587 120.570 -0.324 0.000 2.354 75 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 75 I C 0.805 176.722 176.117 -0.334 0.000 0.989 75 I CA -0.513 60.479 61.300 -0.514 0.000 1.188 75 I CB 1.360 39.004 38.000 -0.595 0.000 1.342 75 I HN 0.677 nan 8.210 nan 0.000 0.457 76 N N 2.066 120.588 118.700 -0.296 0.000 2.545 76 N HA 0.010 4.750 4.740 -0.000 0.000 0.190 76 N C 0.271 175.684 175.510 -0.161 0.000 1.043 76 N CA 0.056 52.993 53.050 -0.189 0.000 0.879 76 N CB 0.303 38.705 38.487 -0.141 0.000 1.210 76 N HN 0.333 nan 8.380 nan 0.000 0.437 77 S N 1.207 116.809 115.700 -0.163 0.000 2.921 77 S HA 0.316 4.785 4.470 -0.000 0.000 0.244 77 S C -0.471 174.045 174.600 -0.140 0.000 1.291 77 S CA -0.713 57.414 58.200 -0.122 0.000 1.010 77 S CB -0.309 62.837 63.200 -0.090 0.000 1.255 77 S HN 0.372 nan 8.310 nan 0.000 0.492 78 L N 3.908 125.047 121.223 -0.140 0.000 2.578 78 L HA 0.066 4.406 4.340 -0.000 0.000 0.279 78 L C 0.229 177.054 176.870 -0.075 0.000 1.227 78 L CA 1.284 56.046 54.840 -0.130 0.000 0.900 78 L CB 0.313 42.315 42.059 -0.096 0.000 1.144 78 L HN 0.553 nan 8.230 nan 0.000 0.496 79 Q N 1.592 121.367 119.800 -0.042 0.000 2.486 79 Q HA 0.346 4.686 4.340 -0.000 0.000 0.274 79 Q C 1.147 177.174 176.000 0.046 0.000 1.076 79 Q CA -0.061 55.740 55.803 -0.003 0.000 0.872 79 Q CB 1.778 30.520 28.738 0.005 0.000 1.383 79 Q HN 0.797 nan 8.270 nan 0.000 0.478 80 S N 0.284 116.007 115.700 0.040 0.000 2.370 80 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 80 S C 0.918 175.631 174.600 0.189 0.000 1.033 80 S CA 1.370 59.600 58.200 0.051 0.000 1.011 80 S CB -0.217 62.982 63.200 -0.001 0.000 0.852 80 S HN 0.707 nan 8.310 nan 0.000 0.457 81 E N 1.537 121.867 120.200 0.216 0.000 2.368 81 E HA 0.244 4.594 4.350 -0.000 0.000 0.283 81 E C -1.011 175.738 176.600 0.248 0.000 1.476 81 E CA -0.146 56.461 56.400 0.344 0.000 1.786 81 E CB -0.300 29.536 29.700 0.227 0.000 1.518 81 E HN 0.334 nan 8.360 nan 0.000 0.456 82 D N 0.749 121.331 120.400 0.305 0.000 2.599 82 D HA 0.130 4.770 4.640 -0.000 0.000 0.249 82 D C 0.017 176.502 176.300 0.308 0.000 1.313 82 D CA -0.373 53.784 54.000 0.261 0.000 0.815 82 D CB -0.111 40.801 40.800 0.188 0.000 1.077 82 D HN 0.296 nan 8.370 nan 0.000 0.492 83 F N 0.424 120.456 119.950 0.137 0.000 2.352 83 F HA 0.744 5.271 4.527 -0.000 0.000 0.304 83 F C 1.024 176.868 175.800 0.073 0.000 1.215 83 F CA -0.347 57.727 58.000 0.124 0.000 1.121 83 F CB 0.192 39.230 39.000 0.064 0.000 1.329 83 F HN 0.035 nan 8.300 nan 0.000 0.528 84 G N 0.009 108.813 108.800 0.006 0.000 2.373 84 G HA2 0.241 4.201 3.960 -0.000 0.000 0.634 84 G HA3 0.241 4.201 3.960 -0.000 0.000 0.634 84 G C -1.500 173.250 174.900 -0.250 0.000 1.267 84 G CA -0.605 44.342 45.100 -0.254 0.000 1.008 84 G HN 0.906 nan 8.290 nan 0.000 0.497 85 S N -0.489 114.996 115.700 -0.359 0.000 2.509 85 S HA 0.772 5.242 4.470 -0.000 0.000 0.297 85 S C -1.196 173.033 174.600 -0.620 0.000 1.118 85 S CA -0.349 57.629 58.200 -0.371 0.000 1.074 85 S CB 1.359 64.377 63.200 -0.303 0.000 1.038 85 S HN 0.545 nan 8.310 nan 0.000 0.498 86 Y N 1.067 121.236 120.300 -0.218 0.000 2.393 86 Y HA 0.583 5.133 4.550 -0.000 0.000 0.341 86 Y C -0.746 175.096 175.900 -0.097 0.000 0.988 86 Y CA -0.707 57.382 58.100 -0.020 0.000 1.078 86 Y CB 1.150 39.644 38.460 0.056 0.000 1.203 86 Y HN 0.581 nan 8.280 nan 0.000 0.453 87 Y N 1.156 121.765 120.300 0.515 0.000 2.477 87 Y HA 0.574 5.124 4.550 -0.000 0.000 0.347 87 Y C -0.319 175.819 175.900 0.396 0.000 0.981 87 Y CA -1.494 56.878 58.100 0.453 0.000 1.033 87 Y CB 1.647 40.380 38.460 0.454 0.000 1.245 87 Y HN 0.741 nan 8.280 nan 0.000 0.455 88 c N 1.138 119.863 118.600 0.209 0.000 2.435 88 c HA 0.849 5.419 4.570 -0.000 0.000 0.333 88 c C -0.651 173.256 174.090 -0.304 0.000 1.202 88 c CA -0.738 55.323 56.329 -0.447 0.000 1.830 88 c CB 1.097 42.859 42.510 -1.246 0.000 2.326 88 c HN 0.912 nan 8.230 nan 0.000 0.507 89 Q N 1.078 120.542 119.800 -0.559 0.000 2.331 89 Q HA 0.504 4.843 4.340 -0.000 0.000 0.272 89 Q C -1.259 174.223 176.000 -0.863 0.000 1.062 89 Q CA -0.256 55.109 55.803 -0.731 0.000 0.806 89 Q CB 1.756 29.937 28.738 -0.929 0.000 1.312 89 Q HN 1.043 nan 8.270 nan 0.000 0.431 90 H N 1.224 119.895 119.070 -0.666 0.000 2.459 90 H HA 0.440 4.996 4.556 -0.000 0.000 0.332 90 H C -1.304 173.793 175.328 -0.385 0.000 1.094 90 H CA -0.635 55.104 56.048 -0.515 0.000 1.224 90 H CB 0.656 30.245 29.762 -0.289 0.000 1.449 90 H HN 0.472 nan 8.280 nan 0.000 0.484 91 F N 3.360 123.144 119.950 -0.278 0.000 2.908 91 F HA 0.241 4.767 4.527 -0.000 0.000 0.328 91 F C -1.053 174.595 175.800 -0.253 0.000 1.211 91 F CA -1.173 56.479 58.000 -0.579 0.000 1.291 91 F CB -0.216 38.465 39.000 -0.533 0.000 0.962 91 F HN 0.583 nan 8.300 nan 0.000 0.505 92 W N 0.872 122.237 121.300 0.107 0.000 2.647 92 W HA 0.592 5.252 4.660 -0.000 0.000 0.328 92 W C 0.024 176.707 176.519 0.273 0.000 1.018 92 W CA -1.025 56.395 57.345 0.125 0.000 1.245 92 W CB 1.568 31.061 29.460 0.056 0.000 1.356 92 W HN 0.327 nan 8.180 nan 0.000 0.443 93 G N 2.971 111.827 108.800 0.093 0.000 3.445 93 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.680 93 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.680 93 G C -0.201 174.903 174.900 0.340 0.000 0.972 93 G CA -0.340 44.784 45.100 0.040 0.000 0.798 93 G HN 0.678 nan 8.290 nan 0.000 0.461 94 T N 3.906 118.531 114.554 0.119 0.000 2.900 94 T HA 0.563 4.913 4.350 -0.000 0.000 0.307 94 T C -0.970 173.708 174.700 -0.037 0.000 1.065 94 T CA -0.259 61.726 62.100 -0.192 0.000 1.105 94 T CB 0.474 69.094 68.868 -0.412 0.000 0.979 94 T HN 0.643 nan 8.240 nan 0.000 0.544 95 P HA 0.133 nan 4.420 nan 0.000 0.276 95 P C -0.964 176.388 177.300 0.087 0.000 1.230 95 P CA -0.428 62.620 63.100 -0.088 0.000 0.776 95 P CB 0.272 31.955 31.700 -0.029 0.000 0.888 96 Y N 1.195 121.457 120.300 -0.062 0.000 2.603 96 Y HA 0.063 4.613 4.550 -0.000 0.000 0.341 96 Y C 1.231 176.868 175.900 -0.438 0.000 1.272 96 Y CA -0.540 57.372 58.100 -0.313 0.000 1.891 96 Y CB -1.668 36.791 38.460 -0.002 0.000 1.910 96 Y HN 0.241 nan 8.280 nan 0.000 0.432 97 T N 1.462 115.904 114.554 -0.187 0.000 2.908 97 T HA 0.038 4.388 4.350 -0.000 0.000 0.325 97 T C -0.090 174.529 174.700 -0.135 0.000 1.092 97 T CA 0.229 62.335 62.100 0.009 0.000 1.125 97 T CB 0.399 69.432 68.868 0.274 0.000 1.016 97 T HN 0.174 nan 8.240 nan 0.000 0.550 98 F N 0.439 120.395 119.950 0.009 0.000 2.458 98 F HA 0.566 5.093 4.527 -0.000 0.000 0.330 98 F C 1.132 176.969 175.800 0.062 0.000 1.082 98 F CA -0.593 57.409 58.000 0.004 0.000 0.995 98 F CB 1.305 40.283 39.000 -0.037 0.000 1.170 98 F HN 0.737 nan 8.300 nan 0.000 0.478 99 G N 0.533 109.509 108.800 0.292 0.000 2.599 99 G HA2 0.365 4.325 3.960 -0.000 0.000 0.264 99 G HA3 0.365 4.325 3.960 -0.000 0.000 0.264 99 G C 1.018 176.120 174.900 0.337 0.000 1.200 99 G CA -0.285 44.959 45.100 0.240 0.000 0.896 99 G HN 0.940 nan 8.290 nan 0.000 0.536 100 G N -0.981 107.964 108.800 0.242 0.000 2.564 100 G HA2 0.405 4.365 3.960 -0.000 0.000 0.216 100 G HA3 0.405 4.365 3.960 -0.000 0.000 0.216 100 G C 1.104 176.157 174.900 0.255 0.000 1.124 100 G CA 1.048 46.282 45.100 0.223 0.000 0.764 100 G HN 2.023 nan 8.290 nan 0.000 0.550 101 G N -2.140 106.807 108.800 0.245 0.000 2.716 101 G HA2 0.129 4.088 3.960 -0.000 0.000 0.686 101 G HA3 0.129 4.088 3.960 -0.000 0.000 0.686 101 G C -0.506 174.376 174.900 -0.029 0.000 1.337 101 G CA -0.260 44.770 45.100 -0.118 0.000 0.829 101 G HN 0.721 nan 8.290 nan 0.000 0.599 102 T N 1.958 116.467 114.554 -0.075 0.000 2.928 102 T HA 0.643 4.993 4.350 -0.000 0.000 0.296 102 T C -0.029 174.705 174.700 0.057 0.000 1.000 102 T CA -0.718 61.415 62.100 0.055 0.000 0.989 102 T CB 1.415 70.366 68.868 0.138 0.000 1.005 102 T HN 0.681 nan 8.240 nan 0.000 0.442 103 R N 2.018 122.563 120.500 0.074 0.000 2.294 103 R HA 0.665 5.005 4.340 -0.000 0.000 0.319 103 R C -1.090 175.304 176.300 0.157 0.000 0.984 103 R CA -0.762 55.395 56.100 0.094 0.000 0.861 103 R CB 0.774 31.124 30.300 0.083 0.000 1.104 103 R HN 0.375 nan 8.270 nan 0.000 0.451 104 L N 1.868 123.224 121.223 0.222 0.000 2.325 104 L HA 0.441 4.780 4.340 -0.000 0.000 0.281 104 L C -0.640 176.385 176.870 0.259 0.000 1.004 104 L CA -0.207 54.775 54.840 0.236 0.000 0.823 104 L CB 1.498 43.752 42.059 0.325 0.000 1.236 104 L HN 0.671 nan 8.230 nan 0.000 0.415 105 E N 5.129 125.457 120.200 0.213 0.000 2.133 105 E HA 0.409 4.759 4.350 -0.000 0.000 0.274 105 E C -0.908 175.791 176.600 0.163 0.000 0.930 105 E CA -0.957 55.572 56.400 0.216 0.000 0.770 105 E CB 1.143 30.984 29.700 0.235 0.000 1.104 105 E HN 0.642 nan 8.360 nan 0.000 0.403 106 I N 2.017 122.656 120.570 0.115 0.000 2.337 106 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 106 I C 0.102 176.203 176.117 -0.027 0.000 1.046 106 I CA -0.450 60.879 61.300 0.047 0.000 1.324 106 I CB 0.818 38.843 38.000 0.043 0.000 1.409 106 I HN 0.350 nan 8.210 nan 0.000 0.494 107 K N 6.505 126.895 120.400 -0.017 0.000 2.436 107 K HA 0.247 4.567 4.320 -0.000 0.000 0.275 107 K C -0.255 176.165 176.600 -0.300 0.000 0.999 107 K CA -0.209 56.025 56.287 -0.090 0.000 0.980 107 K CB 0.582 33.092 32.500 0.017 0.000 0.919 107 K HN 0.855 nan 8.250 nan 0.000 0.484 108 R N 1.744 121.854 120.500 -0.649 0.000 2.867 108 R HA 0.538 4.878 4.340 -0.000 0.000 0.268 108 R C -1.409 174.623 176.300 -0.446 0.000 1.014 108 R CA -0.777 54.934 56.100 -0.650 0.000 0.946 108 R CB 1.815 31.491 30.300 -1.040 0.000 1.208 108 R HN 0.721 nan 8.270 nan 0.000 0.477 109 A N 1.443 124.124 122.820 -0.232 0.000 2.286 109 A HA 0.313 4.633 4.320 -0.000 0.000 0.286 109 A C -0.847 176.733 177.584 -0.007 0.000 1.097 109 A CA -0.584 51.410 52.037 -0.073 0.000 0.821 109 A CB 0.361 19.337 19.000 -0.040 0.000 1.076 109 A HN 0.750 nan 8.150 nan 0.000 0.490 110 D N 0.269 120.738 120.400 0.116 0.000 2.563 110 D HA 0.346 4.986 4.640 -0.000 0.000 0.229 110 D C 0.152 176.560 176.300 0.180 0.000 1.159 110 D CA 1.834 55.955 54.000 0.202 0.000 0.869 110 D CB 0.321 41.194 40.800 0.122 0.000 1.203 110 D HN 0.823 nan 8.370 nan 0.000 0.478 111 A N 0.409 123.404 122.820 0.291 0.000 2.520 111 A HA 0.712 5.032 4.320 -0.000 0.000 0.298 111 A C -0.960 176.851 177.584 0.378 0.000 1.051 111 A CA -0.561 51.632 52.037 0.259 0.000 0.690 111 A CB 1.691 20.822 19.000 0.218 0.000 1.281 111 A HN 0.578 nan 8.150 nan 0.000 0.402 112 A N 3.222 126.204 122.820 0.269 0.000 2.306 112 A HA 0.859 5.178 4.320 -0.000 0.000 0.314 112 A C -2.452 175.241 177.584 0.181 0.000 1.164 112 A CA -1.792 50.405 52.037 0.268 0.000 0.822 112 A CB 0.156 19.255 19.000 0.165 0.000 1.130 112 A HN 0.607 nan 8.150 nan 0.000 0.496 113 P HA 0.152 nan 4.420 nan 0.000 0.269 113 P C -0.492 176.823 177.300 0.025 0.000 1.209 113 P CA 0.279 63.372 63.100 -0.011 0.000 0.776 113 P CB 0.613 32.092 31.700 -0.367 0.000 0.876 114 T N 1.969 116.573 114.554 0.084 0.000 2.809 114 T HA 0.335 4.685 4.350 -0.000 0.000 0.296 114 T C -0.060 174.718 174.700 0.130 0.000 1.015 114 T CA -0.391 61.767 62.100 0.096 0.000 0.954 114 T CB 0.515 69.485 68.868 0.171 0.000 0.950 114 T HN 0.087 nan 8.240 nan 0.000 0.450 115 V N 4.643 124.553 119.914 -0.008 0.000 2.435 115 V HA 0.627 4.747 4.120 -0.000 0.000 0.290 115 V C -0.677 175.366 176.094 -0.085 0.000 1.030 115 V CA -0.768 61.535 62.300 0.005 0.000 0.881 115 V CB 0.966 32.732 31.823 -0.096 0.000 0.983 115 V HN 0.707 nan 8.190 nan 0.000 0.445 116 F N 3.803 123.684 119.950 -0.115 0.000 2.561 116 F HA 0.703 5.229 4.527 -0.000 0.000 0.321 116 F C -0.111 175.525 175.800 -0.273 0.000 1.065 116 F CA -0.844 57.015 58.000 -0.234 0.000 0.934 116 F CB 1.952 40.776 39.000 -0.294 0.000 1.215 116 F HN 0.303 nan 8.300 nan 0.000 0.471 117 I N 1.766 122.206 120.570 -0.216 0.000 2.582 117 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 117 I C -1.809 174.121 176.117 -0.311 0.000 1.066 117 I CA -0.616 60.636 61.300 -0.079 0.000 1.053 117 I CB 1.462 39.523 38.000 0.102 0.000 1.241 117 I HN 0.367 nan 8.210 nan 0.000 0.421 118 F N 7.890 127.913 119.950 0.123 0.000 2.493 118 F HA 0.563 5.090 4.527 -0.000 0.000 0.329 118 F C -2.137 173.544 175.800 -0.199 0.000 1.126 118 F CA -2.122 55.863 58.000 -0.026 0.000 0.937 118 F CB 1.553 40.557 39.000 0.007 0.000 1.146 118 F HN 0.230 nan 8.300 nan 0.000 0.442 119 P HA 0.206 nan 4.420 nan 0.000 0.276 119 P C -2.739 174.384 177.300 -0.295 0.000 1.244 119 P CA -1.722 60.977 63.100 -0.669 0.000 0.801 119 P CB 0.512 31.657 31.700 -0.925 0.000 1.006 120 P HA 0.015 nan 4.420 nan 0.000 0.271 120 P C 0.083 177.252 177.300 -0.218 0.000 1.226 120 P CA 0.202 63.103 63.100 -0.331 0.000 0.765 120 P CB 0.149 31.487 31.700 -0.603 0.000 0.835 121 S N 2.233 117.843 115.700 -0.150 0.000 2.560 121 S HA 0.032 4.501 4.470 -0.000 0.000 0.284 121 S C 0.981 175.532 174.600 -0.083 0.000 1.327 121 S CA -0.488 57.654 58.200 -0.096 0.000 1.055 121 S CB 0.533 63.682 63.200 -0.085 0.000 0.868 121 S HN 0.407 nan 8.310 nan 0.000 0.506 122 D N 1.697 122.070 120.400 -0.045 0.000 2.123 122 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 122 D C 1.679 177.963 176.300 -0.027 0.000 0.992 122 D CA 1.493 55.480 54.000 -0.022 0.000 0.833 122 D CB -0.210 40.591 40.800 0.001 0.000 0.954 122 D HN 0.882 nan 8.370 nan 0.000 0.455 123 E N 0.689 120.870 120.200 -0.031 0.000 2.097 123 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 123 E C 2.102 178.680 176.600 -0.037 0.000 1.000 123 E CA 1.179 57.561 56.400 -0.029 0.000 0.804 123 E CB 0.053 29.734 29.700 -0.032 0.000 0.740 123 E HN 0.266 nan 8.360 nan 0.000 0.454 124 Q N 0.101 119.868 119.800 -0.055 0.000 2.083 124 Q HA -0.147 4.193 4.340 -0.000 0.000 0.198 124 Q C 2.394 178.357 176.000 -0.061 0.000 0.969 124 Q CA 0.959 56.723 55.803 -0.065 0.000 0.838 124 Q CB -0.022 28.660 28.738 -0.093 0.000 0.900 124 Q HN 0.361 nan 8.270 nan 0.000 0.436 125 L N 0.646 121.831 121.223 -0.064 0.000 2.079 125 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 125 L C 1.830 178.699 176.870 -0.003 0.000 1.081 125 L CA 1.078 55.896 54.840 -0.035 0.000 0.752 125 L CB -0.184 41.876 42.059 0.001 0.000 0.896 125 L HN 0.039 nan 8.230 nan 0.000 0.433 126 K N -0.397 120.000 120.400 -0.005 0.000 2.611 126 K HA 0.023 4.343 4.320 -0.000 0.000 0.193 126 K C 1.272 177.869 176.600 -0.004 0.000 1.026 126 K CA 0.319 56.607 56.287 0.002 0.000 1.063 126 K CB -0.041 32.460 32.500 0.002 0.000 0.839 126 K HN 0.080 nan 8.250 nan 0.000 0.505 127 S N -1.468 114.225 115.700 -0.012 0.000 2.629 127 S HA 0.268 4.738 4.470 -0.000 0.000 0.236 127 S C 1.089 175.683 174.600 -0.010 0.000 1.010 127 S CA 0.116 58.308 58.200 -0.013 0.000 0.981 127 S CB 1.082 64.269 63.200 -0.021 0.000 0.919 127 S HN 0.436 nan 8.310 nan 0.000 0.514 128 G N 1.188 109.985 108.800 -0.004 0.000 2.194 128 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 128 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 128 G C 0.201 175.101 174.900 -0.000 0.000 0.987 128 G CA 0.284 45.386 45.100 0.004 0.000 0.635 128 G HN 0.472 nan 8.290 nan 0.000 0.520 129 T N 0.141 114.684 114.554 -0.020 0.000 2.906 129 T HA 0.776 5.126 4.350 -0.000 0.000 0.295 129 T C -0.648 174.009 174.700 -0.072 0.000 1.061 129 T CA 0.523 62.602 62.100 -0.034 0.000 1.000 129 T CB 1.773 70.619 68.868 -0.037 0.000 1.103 129 T HN 1.533 nan 8.240 nan 0.000 0.486 130 A N 2.017 124.775 122.820 -0.104 0.000 2.385 130 A HA 0.705 5.025 4.320 -0.000 0.000 0.290 130 A C -0.459 176.988 177.584 -0.228 0.000 1.094 130 A CA -0.608 51.298 52.037 -0.219 0.000 0.729 130 A CB 1.153 19.973 19.000 -0.299 0.000 1.194 130 A HN 0.627 nan 8.150 nan 0.000 0.442 131 S N 1.142 116.711 115.700 -0.219 0.000 2.437 131 S HA 0.538 5.008 4.470 -0.000 0.000 0.305 131 S C -0.141 174.351 174.600 -0.180 0.000 1.109 131 S CA -0.483 57.609 58.200 -0.179 0.000 1.099 131 S CB 1.338 64.470 63.200 -0.113 0.000 1.004 131 S HN 0.633 nan 8.310 nan 0.000 0.475 132 V N 3.993 123.796 119.914 -0.185 0.000 2.370 132 V HA 0.439 4.559 4.120 -0.000 0.000 0.279 132 V C -0.029 176.155 176.094 0.150 0.000 1.029 132 V CA -0.650 61.629 62.300 -0.035 0.000 0.870 132 V CB 1.203 32.954 31.823 -0.119 0.000 0.984 132 V HN 0.616 nan 8.190 nan 0.000 0.451 133 V N 4.399 124.509 119.914 0.326 0.000 2.513 133 V HA 0.469 4.589 4.120 -0.000 0.000 0.299 133 V C -0.127 176.283 176.094 0.526 0.000 1.035 133 V CA -0.380 62.163 62.300 0.405 0.000 0.889 133 V CB 1.882 33.861 31.823 0.261 0.000 0.988 133 V HN 1.064 nan 8.190 nan 0.000 0.440 134 c N 6.715 125.592 118.600 0.462 0.000 2.507 134 c HA 0.840 5.410 4.570 -0.000 0.000 0.319 134 c C -0.908 173.298 174.090 0.192 0.000 1.208 134 c CA -0.684 55.781 56.329 0.227 0.000 1.619 134 c CB 0.912 43.374 42.510 -0.079 0.000 2.230 134 c HN 0.822 nan 8.230 nan 0.000 0.492 135 L N 6.445 127.773 121.223 0.174 0.000 2.372 135 L HA 0.688 5.028 4.340 -0.000 0.000 0.274 135 L C -1.320 175.626 176.870 0.126 0.000 0.988 135 L CA -0.266 54.684 54.840 0.183 0.000 0.833 135 L CB 1.296 43.516 42.059 0.268 0.000 1.236 135 L HN 0.586 nan 8.230 nan 0.000 0.410 136 L N 5.211 126.468 121.223 0.057 0.000 2.282 136 L HA 0.466 4.806 4.340 -0.000 0.000 0.287 136 L C 0.035 177.019 176.870 0.190 0.000 1.075 136 L CA 0.176 55.006 54.840 -0.017 0.000 0.839 136 L CB 0.163 41.998 42.059 -0.372 0.000 1.219 136 L HN 0.612 nan 8.230 nan 0.000 0.434 137 N N 2.788 121.622 118.700 0.225 0.000 2.400 137 N HA 0.291 5.031 4.740 -0.000 0.000 0.288 137 N C -0.474 175.204 175.510 0.280 0.000 1.024 137 N CA -0.456 52.742 53.050 0.246 0.000 0.894 137 N CB 0.584 39.169 38.487 0.164 0.000 1.173 137 N HN 0.498 nan 8.380 nan 0.000 0.487 138 N N 1.457 120.309 118.700 0.253 0.000 2.573 138 N HA -0.228 4.512 4.740 -0.000 0.000 0.280 138 N C -1.419 174.240 175.510 0.249 0.000 1.187 138 N CA 0.757 53.904 53.050 0.162 0.000 0.717 138 N CB -1.113 37.438 38.487 0.106 0.000 0.899 138 N HN 0.451 nan 8.380 nan 0.000 0.546 139 F N -0.342 119.659 119.950 0.085 0.000 2.679 139 F HA 0.874 5.401 4.527 -0.000 0.000 0.341 139 F C -0.739 175.220 175.800 0.265 0.000 1.095 139 F CA -1.318 56.745 58.000 0.104 0.000 1.004 139 F CB 1.213 40.135 39.000 -0.130 0.000 1.388 139 F HN 0.051 nan 8.300 nan 0.000 0.505 140 Y N 1.175 121.662 120.300 0.312 0.000 2.521 140 Y HA 0.445 4.994 4.550 -0.000 0.000 0.326 140 Y C -2.970 173.201 175.900 0.452 0.000 1.176 140 Y CA -2.015 56.236 58.100 0.251 0.000 1.079 140 Y CB 1.986 40.494 38.460 0.080 0.000 1.341 140 Y HN 0.575 nan 8.280 nan 0.000 0.456 141 P HA 0.023 nan 4.420 nan 0.000 0.280 141 P C 0.178 177.401 177.300 -0.129 0.000 1.278 141 P CA 0.130 62.776 63.100 -0.757 0.000 0.787 141 P CB 0.766 32.202 31.700 -0.440 0.000 1.163 142 R N -0.049 120.268 120.500 -0.305 0.000 2.235 142 R HA -0.085 4.255 4.340 -0.000 0.000 0.213 142 R C -0.116 176.228 176.300 0.072 0.000 1.059 142 R CA 0.948 56.802 56.100 -0.411 0.000 0.997 142 R CB -0.236 29.505 30.300 -0.931 0.000 0.884 142 R HN 0.369 nan 8.270 nan 0.000 0.462 143 E N 1.333 121.601 120.200 0.113 0.000 2.003 143 E HA 0.307 4.656 4.350 -0.000 0.000 0.279 143 E C -0.926 175.830 176.600 0.259 0.000 1.132 143 E CA -0.011 56.466 56.400 0.129 0.000 0.888 143 E CB 1.555 31.287 29.700 0.055 0.000 1.056 143 E HN 0.370 nan 8.360 nan 0.000 0.399 144 A N 3.658 126.558 122.820 0.134 0.000 2.380 144 A HA 0.732 5.052 4.320 -0.000 0.000 0.315 144 A C -0.753 176.797 177.584 -0.057 0.000 1.101 144 A CA -1.093 50.912 52.037 -0.053 0.000 0.771 144 A CB 1.019 19.689 19.000 -0.551 0.000 1.287 144 A HN 0.540 nan 8.150 nan 0.000 0.436 145 K N 0.247 120.606 120.400 -0.068 0.000 2.345 145 K HA 0.718 5.038 4.320 -0.000 0.000 0.255 145 K C -1.589 174.951 176.600 -0.099 0.000 0.934 145 K CA -0.587 55.665 56.287 -0.058 0.000 0.801 145 K CB 2.067 34.551 32.500 -0.027 0.000 1.137 145 K HN 0.254 nan 8.250 nan 0.000 0.424 146 V N 3.481 123.338 119.914 -0.094 0.000 2.417 146 V HA 0.279 4.399 4.120 -0.000 0.000 0.291 146 V C -0.621 175.400 176.094 -0.122 0.000 1.024 146 V CA -0.636 61.568 62.300 -0.160 0.000 0.861 146 V CB 1.376 33.096 31.823 -0.171 0.000 0.985 146 V HN 0.780 nan 8.190 nan 0.000 0.436 147 Q N 3.302 122.997 119.800 -0.175 0.000 2.331 147 Q HA 0.359 4.699 4.340 -0.000 0.000 0.267 147 Q C -1.472 174.443 176.000 -0.141 0.000 1.006 147 Q CA -0.451 55.305 55.803 -0.079 0.000 0.818 147 Q CB 2.647 31.358 28.738 -0.045 0.000 1.276 147 Q HN 0.724 nan 8.270 nan 0.000 0.450 148 W N 2.788 124.090 121.300 0.004 0.000 2.331 148 W HA 0.276 4.936 4.660 -0.000 0.000 0.306 148 W C 0.147 176.656 176.519 -0.017 0.000 1.162 148 W CA -0.349 57.004 57.345 0.014 0.000 1.232 148 W CB 0.897 30.379 29.460 0.036 0.000 1.235 148 W HN 0.194 nan 8.180 nan 0.000 0.479 149 K N 2.823 123.348 120.400 0.208 0.000 2.263 149 K HA 0.268 4.588 4.320 -0.000 0.000 0.272 149 K C 0.366 176.982 176.600 0.026 0.000 1.033 149 K CA -0.498 55.833 56.287 0.074 0.000 0.884 149 K CB 1.954 34.452 32.500 -0.004 0.000 1.107 149 K HN 0.339 nan 8.250 nan 0.000 0.460 150 V N 2.256 122.120 119.914 -0.084 0.000 2.788 150 V HA -0.132 3.988 4.120 -0.000 0.000 0.251 150 V C 0.602 176.363 176.094 -0.555 0.000 1.068 150 V CA 1.767 63.877 62.300 -0.317 0.000 1.090 150 V CB -0.110 31.505 31.823 -0.347 0.000 0.710 150 V HN 0.787 nan 8.190 nan 0.000 0.467 151 D N -2.157 118.039 120.400 -0.341 0.000 2.957 151 D HA 0.180 4.820 4.640 -0.000 0.000 0.175 151 D C 0.987 177.199 176.300 -0.145 0.000 1.502 151 D CA 0.129 53.990 54.000 -0.230 0.000 1.524 151 D CB 0.497 41.244 40.800 -0.089 0.000 1.300 151 D HN 0.138 nan 8.370 nan 0.000 0.241 152 N N -0.239 118.399 118.700 -0.102 0.000 2.261 152 N HA 0.257 4.996 4.740 -0.000 0.000 0.241 152 N C -1.203 174.278 175.510 -0.048 0.000 1.374 152 N CA 0.063 53.074 53.050 -0.066 0.000 0.802 152 N CB 1.662 40.120 38.487 -0.050 0.000 1.339 152 N HN 0.060 nan 8.380 nan 0.000 0.498 153 A N 1.431 124.207 122.820 -0.074 0.000 2.269 153 A HA 0.376 4.696 4.320 -0.000 0.000 0.302 153 A C -0.018 177.546 177.584 -0.033 0.000 1.266 153 A CA -0.377 51.627 52.037 -0.054 0.000 0.894 153 A CB 0.431 19.385 19.000 -0.078 0.000 1.147 153 A HN 0.287 nan 8.150 nan 0.000 0.537 154 L N 3.337 124.556 121.223 -0.007 0.000 2.623 154 L HA 0.063 4.403 4.340 -0.000 0.000 0.281 154 L C 0.243 177.134 176.870 0.035 0.000 1.150 154 L CA 0.420 55.273 54.840 0.021 0.000 0.965 154 L CB -0.036 42.033 42.059 0.016 0.000 1.303 154 L HN 0.625 nan 8.230 nan 0.000 0.467 155 Q N 3.245 123.083 119.800 0.063 0.000 2.283 155 Q HA 0.033 4.373 4.340 -0.000 0.000 0.269 155 Q C 0.045 176.086 176.000 0.068 0.000 1.187 155 Q CA 0.309 56.142 55.803 0.051 0.000 0.922 155 Q CB 0.392 29.161 28.738 0.052 0.000 1.323 155 Q HN 0.585 nan 8.270 nan 0.000 0.432 156 S N 1.018 116.743 115.700 0.042 0.000 2.438 156 S HA 0.595 5.065 4.470 -0.000 0.000 0.316 156 S C 0.773 175.392 174.600 0.032 0.000 1.084 156 S CA 0.412 58.639 58.200 0.045 0.000 1.107 156 S CB 0.466 63.685 63.200 0.033 0.000 0.981 156 S HN 0.824 nan 8.310 nan 0.000 0.466 157 G N 4.420 113.241 108.800 0.035 0.000 2.380 157 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.197 157 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.197 157 G C 0.144 175.049 174.900 0.008 0.000 1.001 157 G CA 0.006 45.118 45.100 0.021 0.000 0.668 157 G HN 0.815 nan 8.290 nan 0.000 0.483 158 N N 1.115 119.809 118.700 -0.009 0.000 2.380 158 N HA 0.424 5.164 4.740 -0.000 0.000 0.255 158 N C 0.042 175.508 175.510 -0.074 0.000 1.158 158 N CA 0.447 53.472 53.050 -0.042 0.000 0.878 158 N CB 0.410 38.859 38.487 -0.062 0.000 1.138 158 N HN 0.784 nan 8.380 nan 0.000 0.509 159 S N -1.124 114.566 115.700 -0.017 0.000 2.549 159 S HA 0.573 5.043 4.470 -0.000 0.000 0.280 159 S C -0.901 173.734 174.600 0.058 0.000 1.109 159 S CA -0.883 57.325 58.200 0.013 0.000 0.905 159 S CB 2.251 65.516 63.200 0.108 0.000 1.081 159 S HN 0.159 nan 8.310 nan 0.000 0.477 160 Q N 0.669 120.509 119.800 0.067 0.000 2.356 160 Q HA 0.517 4.857 4.340 -0.000 0.000 0.270 160 Q C -1.304 174.749 176.000 0.087 0.000 1.058 160 Q CA -0.588 55.253 55.803 0.063 0.000 0.802 160 Q CB 2.436 31.196 28.738 0.037 0.000 1.303 160 Q HN 0.711 nan 8.270 nan 0.000 0.444 161 E N 0.631 120.877 120.200 0.077 0.000 2.227 161 E HA 0.583 4.933 4.350 -0.000 0.000 0.268 161 E C -1.058 175.579 176.600 0.062 0.000 0.990 161 E CA -0.428 56.020 56.400 0.081 0.000 0.856 161 E CB 1.717 31.460 29.700 0.072 0.000 1.159 161 E HN 0.559 nan 8.360 nan 0.000 0.401 162 S N -0.222 115.518 115.700 0.066 0.000 2.541 162 S HA 0.658 5.128 4.470 -0.000 0.000 0.271 162 S C -1.202 173.436 174.600 0.064 0.000 1.133 162 S CA -0.897 57.335 58.200 0.052 0.000 0.876 162 S CB 1.307 64.535 63.200 0.046 0.000 1.105 162 S HN 0.206 nan 8.310 nan 0.000 0.470 163 V N 2.670 122.612 119.914 0.047 0.000 2.604 163 V HA 0.604 4.724 4.120 -0.000 0.000 0.305 163 V C 0.523 176.656 176.094 0.066 0.000 1.043 163 V CA -0.523 61.805 62.300 0.047 0.000 0.888 163 V CB 2.134 33.936 31.823 -0.035 0.000 0.995 163 V HN 1.171 nan 8.190 nan 0.000 0.429 164 T N 1.829 116.446 114.554 0.106 0.000 2.726 164 T HA 0.265 4.614 4.350 -0.000 0.000 0.294 164 T C 0.108 174.912 174.700 0.173 0.000 1.013 164 T CA -0.571 61.598 62.100 0.115 0.000 0.996 164 T CB 0.695 69.617 68.868 0.090 0.000 1.016 164 T HN 0.563 nan 8.240 nan 0.000 0.529 165 E N 0.844 121.121 120.200 0.129 0.000 2.392 165 E HA 0.088 4.438 4.350 -0.000 0.000 0.259 165 E C 0.363 176.939 176.600 -0.039 0.000 1.108 165 E CA -0.131 56.352 56.400 0.139 0.000 0.916 165 E CB 0.517 30.332 29.700 0.192 0.000 0.989 165 E HN 0.526 nan 8.360 nan 0.000 0.432 166 Q N 0.975 120.600 119.800 -0.291 0.000 2.395 166 Q HA -0.018 4.322 4.340 -0.000 0.000 0.271 166 Q C -0.400 175.204 176.000 -0.659 0.000 1.026 166 Q CA 0.298 55.654 55.803 -0.744 0.000 0.900 166 Q CB 0.361 28.557 28.738 -0.903 0.000 1.266 166 Q HN 0.322 nan 8.270 nan 0.000 0.430 167 D N -0.079 120.032 120.400 -0.481 0.000 2.350 167 D HA 0.008 4.648 4.640 -0.000 0.000 0.249 167 D C 0.592 176.711 176.300 -0.303 0.000 1.119 167 D CA 0.043 53.859 54.000 -0.306 0.000 0.886 167 D CB 0.905 41.592 40.800 -0.188 0.000 1.195 167 D HN 0.479 nan 8.370 nan 0.000 0.437 168 S N 3.048 118.666 115.700 -0.137 0.000 2.488 168 S HA -0.196 4.274 4.470 -0.000 0.000 0.246 168 S C 1.345 175.939 174.600 -0.010 0.000 0.992 168 S CA 0.951 59.164 58.200 0.022 0.000 0.963 168 S CB 0.016 63.298 63.200 0.136 0.000 0.754 168 S HN 0.531 nan 8.310 nan 0.000 0.519 169 K N 0.590 120.947 120.400 -0.073 0.000 2.354 169 K HA 0.044 4.364 4.320 -0.000 0.000 0.210 169 K C 1.203 177.756 176.600 -0.079 0.000 1.184 169 K CA 0.873 57.132 56.287 -0.047 0.000 0.880 169 K CB 0.039 32.522 32.500 -0.028 0.000 1.328 169 K HN 0.407 nan 8.250 nan 0.000 0.466 170 D N -0.051 120.290 120.400 -0.098 0.000 2.349 170 D HA 0.012 4.652 4.640 -0.000 0.000 0.215 170 D C -0.142 176.056 176.300 -0.169 0.000 1.016 170 D CA 0.265 54.200 54.000 -0.107 0.000 0.870 170 D CB 0.271 41.024 40.800 -0.078 0.000 0.917 170 D HN -0.093 nan 8.370 nan 0.000 0.524 171 S N -0.561 115.002 115.700 -0.228 0.000 3.711 171 S HA -0.123 4.347 4.470 -0.000 0.000 0.374 171 S C -0.018 174.378 174.600 -0.340 0.000 0.969 171 S CA 0.855 58.858 58.200 -0.329 0.000 1.198 171 S CB -2.220 60.799 63.200 -0.303 0.000 0.903 171 S HN 0.831 nan 8.310 nan 0.000 0.493 172 T N -1.371 112.983 114.554 -0.334 0.000 2.906 172 T HA 0.793 5.143 4.350 -0.000 0.000 0.295 172 T C -0.369 174.073 174.700 -0.430 0.000 1.061 172 T CA -0.818 61.109 62.100 -0.288 0.000 1.000 172 T CB 1.289 70.092 68.868 -0.108 0.000 1.103 172 T HN 0.099 nan 8.240 nan 0.000 0.486 173 Y N 0.429 120.525 120.300 -0.340 0.000 2.518 173 Y HA 0.757 5.307 4.550 -0.000 0.000 0.332 173 Y C 0.951 176.639 175.900 -0.354 0.000 1.276 173 Y CA -0.791 57.035 58.100 -0.456 0.000 1.418 173 Y CB 1.404 39.382 38.460 -0.804 0.000 1.527 173 Y HN 0.905 nan 8.280 nan 0.000 0.549 174 S N 0.221 115.957 115.700 0.061 0.000 2.588 174 S HA 0.687 5.157 4.470 -0.000 0.000 0.269 174 S C -1.939 172.864 174.600 0.338 0.000 1.157 174 S CA -0.860 57.505 58.200 0.275 0.000 0.824 174 S CB 2.169 65.466 63.200 0.161 0.000 1.126 174 S HN 0.592 nan 8.310 nan 0.000 0.464 175 L N 1.629 123.055 121.223 0.339 0.000 2.513 175 L HA 0.786 5.125 4.340 -0.000 0.000 0.261 175 L C -1.030 175.931 176.870 0.152 0.000 0.945 175 L CA -0.224 54.755 54.840 0.233 0.000 0.848 175 L CB 1.946 44.170 42.059 0.276 0.000 1.334 175 L HN 0.873 nan 8.230 nan 0.000 0.407 176 S N 2.111 117.886 115.700 0.126 0.000 2.607 176 S HA 0.794 5.264 4.470 -0.000 0.000 0.303 176 S C -0.635 174.048 174.600 0.139 0.000 1.086 176 S CA -0.603 57.677 58.200 0.133 0.000 0.995 176 S CB 1.867 65.135 63.200 0.113 0.000 1.084 176 S HN 0.711 nan 8.310 nan 0.000 0.507 177 S N 1.231 117.048 115.700 0.195 0.000 2.779 177 S HA 0.538 5.008 4.470 -0.000 0.000 0.293 177 S C -0.963 173.840 174.600 0.339 0.000 1.150 177 S CA -0.519 57.837 58.200 0.261 0.000 1.057 177 S CB 0.713 64.095 63.200 0.304 0.000 1.021 177 S HN 0.809 nan 8.310 nan 0.000 0.485 178 T N 5.142 119.816 114.554 0.200 0.000 2.799 178 T HA 0.489 4.839 4.350 -0.000 0.000 0.286 178 T C -0.472 174.215 174.700 -0.021 0.000 0.973 178 T CA -0.338 61.828 62.100 0.110 0.000 1.035 178 T CB 0.942 69.841 68.868 0.050 0.000 0.932 178 T HN 0.561 nan 8.240 nan 0.000 0.469 179 L N 3.884 124.947 121.223 -0.267 0.000 2.307 179 L HA 0.620 4.959 4.340 -0.000 0.000 0.284 179 L C -0.334 176.347 176.870 -0.314 0.000 1.023 179 L CA -0.011 54.512 54.840 -0.529 0.000 0.810 179 L CB 1.497 42.834 42.059 -1.203 0.000 1.231 179 L HN 0.654 nan 8.230 nan 0.000 0.423 180 T N 5.795 120.223 114.554 -0.210 0.000 2.812 180 T HA 0.705 5.055 4.350 -0.000 0.000 0.282 180 T C -0.496 174.147 174.700 -0.095 0.000 0.990 180 T CA -0.470 61.549 62.100 -0.135 0.000 0.960 180 T CB 1.018 69.833 68.868 -0.088 0.000 0.948 180 T HN 0.460 nan 8.240 nan 0.000 0.438 181 L N 1.870 123.052 121.223 -0.068 0.000 2.393 181 L HA 0.567 4.906 4.340 -0.000 0.000 0.260 181 L C 0.451 177.331 176.870 0.017 0.000 1.002 181 L CA -1.229 53.612 54.840 0.001 0.000 0.818 181 L CB 2.429 44.531 42.059 0.071 0.000 1.369 181 L HN 0.741 nan 8.230 nan 0.000 0.412 182 S N -0.106 115.620 115.700 0.044 0.000 2.576 182 S HA 0.052 4.522 4.470 -0.000 0.000 0.272 182 S C 0.863 175.511 174.600 0.080 0.000 1.352 182 S CA -0.524 57.704 58.200 0.046 0.000 1.021 182 S CB 1.133 64.362 63.200 0.047 0.000 0.887 182 S HN 0.758 nan 8.310 nan 0.000 0.542 183 K N 1.153 121.595 120.400 0.069 0.000 2.113 183 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 183 K C 2.151 178.836 176.600 0.141 0.000 1.047 183 K CA 1.327 57.680 56.287 0.110 0.000 0.928 183 K CB -0.790 31.756 32.500 0.076 0.000 0.716 183 K HN 0.746 nan 8.250 nan 0.000 0.446 184 A N 2.033 124.909 122.820 0.093 0.000 1.837 184 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 184 A C 1.849 179.493 177.584 0.100 0.000 1.210 184 A CA 2.176 54.258 52.037 0.075 0.000 0.632 184 A CB -1.052 17.979 19.000 0.052 0.000 0.843 184 A HN 0.435 nan 8.150 nan 0.000 0.448 185 D N -1.967 118.511 120.400 0.129 0.000 2.158 185 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 185 D C 1.690 178.190 176.300 0.333 0.000 0.995 185 D CA 1.980 56.103 54.000 0.206 0.000 0.846 185 D CB -0.278 40.638 40.800 0.193 0.000 0.941 185 D HN 0.656 nan 8.370 nan 0.000 0.456 186 Y N 1.657 122.070 120.300 0.187 0.000 2.314 186 Y HA -0.060 4.490 4.550 -0.000 0.000 0.293 186 Y C 1.904 177.952 175.900 0.246 0.000 1.129 186 Y CA 1.152 59.398 58.100 0.244 0.000 1.201 186 Y CB 0.104 38.594 38.460 0.050 0.000 0.999 186 Y HN -0.107 nan 8.280 nan 0.000 0.541 187 E N 0.572 120.826 120.200 0.089 0.000 2.435 187 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 187 E C 0.851 177.395 176.600 -0.094 0.000 1.029 187 E CA 0.560 56.922 56.400 -0.063 0.000 0.865 187 E CB 0.001 29.723 29.700 0.035 0.000 0.833 187 E HN 0.626 nan 8.360 nan 0.000 0.510 188 K N 0.801 121.142 120.400 -0.098 0.000 2.596 188 K HA 0.141 4.461 4.320 -0.000 0.000 0.211 188 K C -0.032 176.221 176.600 -0.579 0.000 1.046 188 K CA 0.197 56.315 56.287 -0.281 0.000 1.202 188 K CB 0.155 32.465 32.500 -0.317 0.000 0.925 188 K HN 0.022 nan 8.250 nan 0.000 0.486 189 H N -0.073 118.942 119.070 -0.091 0.000 3.012 189 H HA 0.243 4.799 4.556 -0.000 0.000 0.367 189 H C -0.209 174.980 175.328 -0.232 0.000 1.211 189 H CA -0.798 55.143 56.048 -0.178 0.000 1.139 189 H CB 2.374 31.982 29.762 -0.257 0.000 1.838 189 H HN -0.099 nan 8.280 nan 0.000 0.550 190 K N 0.619 120.928 120.400 -0.150 0.000 2.216 190 K HA 0.187 4.507 4.320 -0.000 0.000 0.207 190 K C 0.363 176.786 176.600 -0.296 0.000 1.041 190 K CA 0.216 56.416 56.287 -0.145 0.000 0.966 190 K CB 0.692 33.143 32.500 -0.083 0.000 0.955 190 K HN 0.096 nan 8.250 nan 0.000 0.468 191 V N 2.595 122.284 119.914 -0.375 0.000 2.470 191 V HA 0.051 4.171 4.120 -0.000 0.000 0.276 191 V C -1.051 174.610 176.094 -0.721 0.000 1.040 191 V CA 0.060 62.117 62.300 -0.404 0.000 1.008 191 V CB 0.109 31.794 31.823 -0.231 0.000 0.990 191 V HN 0.118 nan 8.190 nan 0.000 0.477 192 Y N 3.628 123.654 120.300 -0.455 0.000 2.335 192 Y HA 0.706 5.256 4.550 -0.000 0.000 0.338 192 Y C 0.327 176.175 175.900 -0.087 0.000 0.977 192 Y CA -0.511 57.403 58.100 -0.309 0.000 1.114 192 Y CB 1.949 39.985 38.460 -0.706 0.000 1.182 192 Y HN 0.658 nan 8.280 nan 0.000 0.463 193 A N 2.190 125.132 122.820 0.204 0.000 2.374 193 A HA 0.566 4.886 4.320 -0.000 0.000 0.305 193 A C -1.443 176.085 177.584 -0.094 0.000 1.053 193 A CA -0.688 51.381 52.037 0.055 0.000 0.726 193 A CB 0.798 19.785 19.000 -0.022 0.000 1.229 193 A HN 0.850 nan 8.150 nan 0.000 0.431 194 c N 2.446 120.863 118.600 -0.305 0.000 2.255 194 c HA 0.688 5.258 4.570 -0.000 0.000 0.326 194 c C 0.028 173.894 174.090 -0.374 0.000 1.258 194 c CA -0.206 55.721 56.329 -0.670 0.000 1.676 194 c CB -0.647 41.511 42.510 -0.587 0.000 2.314 194 c HN 0.884 nan 8.230 nan 0.000 0.509 195 E N 4.777 124.783 120.200 -0.323 0.000 2.155 195 E HA 0.577 4.927 4.350 -0.000 0.000 0.264 195 E C -1.332 175.151 176.600 -0.195 0.000 0.886 195 E CA -0.402 55.879 56.400 -0.199 0.000 0.752 195 E CB 1.401 31.020 29.700 -0.134 0.000 1.133 195 E HN 0.610 nan 8.360 nan 0.000 0.414 196 V N 3.983 123.792 119.914 -0.174 0.000 2.427 196 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 196 V C 0.158 176.184 176.094 -0.112 0.000 1.034 196 V CA -0.492 61.706 62.300 -0.170 0.000 0.893 196 V CB 1.741 33.441 31.823 -0.206 0.000 0.982 196 V HN 0.743 nan 8.190 nan 0.000 0.452 197 T N 4.214 118.717 114.554 -0.086 0.000 2.925 197 T HA 0.600 4.949 4.350 -0.000 0.000 0.285 197 T C -0.839 173.878 174.700 0.027 0.000 1.021 197 T CA -0.324 61.758 62.100 -0.031 0.000 1.042 197 T CB 0.800 69.653 68.868 -0.026 0.000 1.037 197 T HN 0.861 nan 8.240 nan 0.000 0.481 198 H N 1.556 120.584 119.070 -0.070 0.000 3.139 198 H HA 0.121 4.677 4.556 -0.000 0.000 0.325 198 H C -1.088 174.236 175.328 -0.007 0.000 1.146 198 H CA -0.742 55.277 56.048 -0.048 0.000 1.351 198 H CB 1.320 31.037 29.762 -0.076 0.000 2.005 198 H HN 0.760 nan 8.280 nan 0.000 0.517 199 Q N 2.896 122.531 119.800 -0.275 0.000 2.300 199 Q HA 0.387 4.727 4.340 -0.000 0.000 0.280 199 Q C 0.624 176.436 176.000 -0.313 0.000 1.033 199 Q CA 0.542 56.209 55.803 -0.227 0.000 0.903 199 Q CB 1.189 29.811 28.738 -0.192 0.000 1.195 199 Q HN 0.928 nan 8.270 nan 0.000 0.386 200 G N 2.452 111.195 108.800 -0.095 0.000 2.428 200 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.199 200 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.199 200 G C -0.145 174.794 174.900 0.065 0.000 1.005 200 G CA -0.341 44.763 45.100 0.006 0.000 0.671 200 G HN 0.511 nan 8.290 nan 0.000 0.485 201 L N 2.385 123.644 121.223 0.062 0.000 2.289 201 L HA 0.478 4.817 4.340 -0.000 0.000 0.285 201 L C 1.989 178.869 176.870 0.016 0.000 1.049 201 L CA -0.074 54.795 54.840 0.048 0.000 0.804 201 L CB 1.782 43.869 42.059 0.047 0.000 1.195 201 L HN 0.289 nan 8.230 nan 0.000 0.428 202 S N 0.403 116.109 115.700 0.010 0.000 2.368 202 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 202 S C 0.551 175.148 174.600 -0.005 0.000 1.029 202 S CA 0.264 58.464 58.200 0.001 0.000 0.988 202 S CB -0.029 63.172 63.200 0.001 0.000 0.838 202 S HN 0.591 nan 8.310 nan 0.000 0.462 203 S N 2.170 117.866 115.700 -0.007 0.000 2.614 203 S HA 0.498 4.968 4.470 -0.000 0.000 0.275 203 S C -3.056 171.532 174.600 -0.020 0.000 1.161 203 S CA -1.314 56.878 58.200 -0.014 0.000 0.969 203 S CB 1.772 64.963 63.200 -0.015 0.000 1.059 203 S HN 0.277 nan 8.310 nan 0.000 0.482 204 P HA 0.052 nan 4.420 nan 0.000 0.261 204 P C -0.291 176.979 177.300 -0.049 0.000 1.183 204 P CA -0.028 63.049 63.100 -0.038 0.000 0.761 204 P CB 0.546 32.221 31.700 -0.042 0.000 0.785 205 V N 4.056 123.933 119.914 -0.060 0.000 2.644 205 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 205 V C -0.240 175.798 176.094 -0.092 0.000 1.053 205 V CA 0.248 62.505 62.300 -0.072 0.000 0.987 205 V CB 1.463 33.242 31.823 -0.074 0.000 1.006 205 V HN 0.741 nan 8.190 nan 0.000 0.472 206 T N 5.891 120.390 114.554 -0.092 0.000 2.921 206 T HA 0.513 4.863 4.350 -0.000 0.000 0.297 206 T C -1.011 173.630 174.700 -0.098 0.000 1.013 206 T CA -0.643 61.395 62.100 -0.104 0.000 0.990 206 T CB 1.622 70.439 68.868 -0.084 0.000 1.023 206 T HN 0.653 nan 8.240 nan 0.000 0.447 207 K N 1.806 122.141 120.400 -0.108 0.000 2.203 207 K HA 0.856 5.176 4.320 -0.000 0.000 0.251 207 K C -0.613 175.976 176.600 -0.018 0.000 0.944 207 K CA -0.497 55.743 56.287 -0.078 0.000 0.829 207 K CB 1.466 33.903 32.500 -0.105 0.000 1.125 207 K HN 0.807 nan 8.250 nan 0.000 0.430 208 S N 0.935 116.661 115.700 0.044 0.000 2.588 208 S HA 0.807 5.277 4.470 -0.000 0.000 0.269 208 S C -1.221 173.510 174.600 0.218 0.000 1.157 208 S CA -1.038 57.220 58.200 0.097 0.000 0.824 208 S CB 0.768 63.972 63.200 0.006 0.000 1.126 208 S HN 0.502 nan 8.310 nan 0.000 0.464 209 F N -0.587 119.449 119.950 0.144 0.000 2.715 209 F HA 0.877 5.404 4.527 -0.000 0.000 0.318 209 F C -1.497 174.421 175.800 0.198 0.000 1.141 209 F CA -1.084 57.007 58.000 0.150 0.000 0.950 209 F CB 0.885 39.986 39.000 0.168 0.000 1.374 209 F HN 0.577 nan 8.300 nan 0.000 0.477 210 N N 0.871 119.776 118.700 0.342 0.000 2.284 210 N HA 0.878 5.617 4.740 -0.000 0.000 0.300 210 N C -1.385 174.310 175.510 0.308 0.000 1.047 210 N CA -0.728 52.430 53.050 0.180 0.000 0.821 210 N CB 2.062 40.615 38.487 0.110 0.000 1.337 210 N HN 0.761 nan 8.380 nan 0.000 0.482 211 R N 0.000 120.625 120.500 0.208 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.169 56.100 0.116 0.000 0.921 211 R CB 0.000 30.425 30.300 0.209 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535