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 1jgl_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGTYYcHH FWSTPWTFGG DATA SEQUENCE GTKLEVKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 0.000 176.368 176.300 0.114 0.000 2.045 1 D CA 0.000 54.072 54.000 0.121 0.000 0.868 1 D CB 0.000 40.865 40.800 0.109 0.000 0.688 2 I N 1.201 121.858 120.570 0.145 0.000 2.336 2 I HA 0.185 4.355 4.170 0.000 0.000 0.292 2 I C 0.114 176.282 176.117 0.085 0.000 0.991 2 I CA -0.642 60.671 61.300 0.022 0.000 1.227 2 I CB 1.586 39.452 38.000 -0.223 0.000 1.366 2 I HN 0.118 nan 8.210 nan 0.000 0.466 3 Q N 6.183 126.017 119.800 0.056 0.000 2.226 3 Q HA 0.578 4.918 4.340 0.000 0.000 0.256 3 Q C -0.749 175.296 176.000 0.075 0.000 0.962 3 Q CA -0.747 55.119 55.803 0.104 0.000 0.887 3 Q CB 2.568 31.362 28.738 0.093 0.000 1.282 3 Q HN 0.443 nan 8.270 nan 0.000 0.449 4 M N 1.467 121.143 119.600 0.127 0.000 2.227 4 M HA 0.346 4.826 4.480 0.000 0.000 0.335 4 M C -0.545 175.829 176.300 0.123 0.000 1.053 4 M CA -0.440 54.927 55.300 0.110 0.000 0.973 4 M CB 1.346 34.027 32.600 0.136 0.000 1.623 4 M HN 0.312 nan 8.290 nan 0.000 0.434 5 T N 3.169 117.786 114.554 0.104 0.000 2.770 5 T HA 0.385 4.735 4.350 0.000 0.000 0.297 5 T C -0.111 174.667 174.700 0.130 0.000 0.997 5 T CA -0.421 61.744 62.100 0.108 0.000 0.949 5 T CB 1.017 69.934 68.868 0.082 0.000 0.941 5 T HN 0.558 nan 8.240 nan 0.000 0.457 6 Q N 2.686 122.575 119.800 0.150 0.000 2.256 6 Q HA 0.632 4.973 4.340 0.000 0.000 0.257 6 Q C -0.721 175.368 176.000 0.149 0.000 0.936 6 Q CA -0.591 55.321 55.803 0.182 0.000 0.903 6 Q CB 0.903 29.773 28.738 0.220 0.000 1.263 6 Q HN 0.780 nan 8.270 nan 0.000 0.440 7 S N 3.196 118.987 115.700 0.152 0.000 2.550 7 S HA 0.710 5.180 4.470 0.000 0.000 0.270 7 S C -2.924 171.733 174.600 0.095 0.000 1.145 7 S CA -1.236 57.028 58.200 0.106 0.000 0.852 7 S CB 2.068 65.317 63.200 0.082 0.000 1.119 7 S HN 0.532 nan 8.310 nan 0.000 0.465 8 P HA 0.435 nan 4.420 nan 0.000 0.278 8 P C 0.666 178.005 177.300 0.065 0.000 1.266 8 P CA -0.489 62.646 63.100 0.058 0.000 0.807 8 P CB 1.081 32.806 31.700 0.042 0.000 1.094 9 A N 1.151 124.005 122.820 0.055 0.000 1.930 9 A HA 0.036 4.356 4.320 0.000 0.000 0.217 9 A C 0.942 178.554 177.584 0.047 0.000 1.175 9 A CA 1.312 53.380 52.037 0.051 0.000 0.627 9 A CB -0.700 18.325 19.000 0.041 0.000 0.815 9 A HN 0.596 nan 8.150 nan 0.000 0.443 10 S N -1.385 114.342 115.700 0.047 0.000 2.536 10 S HA 0.686 5.157 4.470 0.000 0.000 0.287 10 S C -1.300 173.338 174.600 0.064 0.000 1.101 10 S CA -0.473 57.761 58.200 0.056 0.000 0.950 10 S CB 1.839 65.061 63.200 0.037 0.000 1.056 10 S HN 0.329 nan 8.310 nan 0.000 0.481 11 L N 1.772 123.049 121.223 0.091 0.000 2.472 11 L HA 0.777 5.117 4.340 0.000 0.000 0.260 11 L C -0.793 176.165 176.870 0.146 0.000 0.963 11 L CA -0.101 54.795 54.840 0.093 0.000 0.829 11 L CB 2.179 44.278 42.059 0.067 0.000 1.348 11 L HN 0.719 nan 8.230 nan 0.000 0.408 12 S N 3.027 118.813 115.700 0.143 0.000 2.500 12 S HA 1.018 5.488 4.470 0.000 0.000 0.301 12 S C -0.967 173.746 174.600 0.188 0.000 1.092 12 S CA 0.372 58.688 58.200 0.193 0.000 1.030 12 S CB 1.337 64.643 63.200 0.176 0.000 1.031 12 S HN 1.267 nan 8.310 nan 0.000 0.483 13 A N 2.978 125.955 122.820 0.261 0.000 2.564 13 A HA 0.818 5.138 4.320 0.000 0.000 0.291 13 A C -0.916 176.827 177.584 0.265 0.000 1.102 13 A CA -0.726 51.451 52.037 0.233 0.000 0.660 13 A CB 1.155 20.277 19.000 0.204 0.000 1.283 13 A HN 0.742 nan 8.150 nan 0.000 0.430 14 S N -0.754 115.063 115.700 0.194 0.000 2.648 14 S HA 0.613 5.084 4.470 0.000 0.000 0.305 14 S C -0.139 174.592 174.600 0.219 0.000 1.094 14 S CA -0.569 57.718 58.200 0.145 0.000 0.983 14 S CB 1.670 64.893 63.200 0.038 0.000 1.101 14 S HN 0.934 nan 8.310 nan 0.000 0.514 15 V N 2.077 122.103 119.914 0.187 0.000 2.720 15 V HA 0.304 4.424 4.120 0.000 0.000 0.307 15 V C 1.520 177.658 176.094 0.074 0.000 1.071 15 V CA 2.054 64.452 62.300 0.164 0.000 1.199 15 V CB 0.049 31.936 31.823 0.107 0.000 0.900 15 V HN 1.317 nan 8.190 nan 0.000 0.494 16 G N 3.585 112.408 108.800 0.038 0.000 2.258 16 G HA2 -0.190 3.770 3.960 0.000 0.000 0.233 16 G HA3 -0.190 3.770 3.960 0.000 0.000 0.233 16 G C 0.133 175.025 174.900 -0.013 0.000 1.006 16 G CA 0.216 45.318 45.100 0.003 0.000 0.620 16 G HN 0.657 nan 8.290 nan 0.000 0.511 17 E N 0.396 120.597 120.200 0.002 0.000 2.322 17 E HA 0.592 4.942 4.350 0.000 0.000 0.257 17 E C -0.279 176.284 176.600 -0.061 0.000 1.155 17 E CA 0.014 56.405 56.400 -0.016 0.000 0.936 17 E CB 0.802 30.511 29.700 0.015 0.000 1.130 17 E HN 0.112 nan 8.360 nan 0.000 0.465 18 T N 0.764 115.276 114.554 -0.070 0.000 2.856 18 T HA 0.491 4.841 4.350 0.000 0.000 0.283 18 T C -0.743 173.892 174.700 -0.107 0.000 1.008 18 T CA -0.751 61.283 62.100 -0.111 0.000 0.997 18 T CB 1.185 69.993 68.868 -0.101 0.000 0.992 18 T HN 0.342 nan 8.240 nan 0.000 0.454 19 V N 0.318 120.139 119.914 -0.154 0.000 3.040 19 V HA 0.938 5.058 4.120 0.000 0.000 0.312 19 V C -0.658 175.328 176.094 -0.180 0.000 1.115 19 V CA -0.795 61.419 62.300 -0.143 0.000 0.998 19 V CB 2.202 33.936 31.823 -0.148 0.000 1.042 19 V HN 0.801 nan 8.190 nan 0.000 0.433 20 T N 3.488 117.954 114.554 -0.148 0.000 2.881 20 T HA 0.718 5.068 4.350 0.000 0.000 0.290 20 T C -0.611 174.003 174.700 -0.143 0.000 1.000 20 T CA -0.122 61.882 62.100 -0.160 0.000 0.978 20 T CB 1.252 70.056 68.868 -0.106 0.000 0.997 20 T HN 0.686 nan 8.240 nan 0.000 0.443 21 I N 3.252 123.699 120.570 -0.206 0.000 2.433 21 I HA 0.516 4.687 4.170 0.000 0.000 0.292 21 I C 0.506 176.616 176.117 -0.012 0.000 1.001 21 I CA -0.736 60.492 61.300 -0.120 0.000 1.119 21 I CB 2.080 39.957 38.000 -0.206 0.000 1.289 21 I HN 0.672 nan 8.210 nan 0.000 0.438 22 T N 1.797 116.448 114.554 0.161 0.000 2.908 22 T HA 0.663 5.014 4.350 0.000 0.000 0.290 22 T C -0.817 174.119 174.700 0.392 0.000 1.034 22 T CA -0.644 61.623 62.100 0.280 0.000 1.010 22 T CB 1.696 70.656 68.868 0.154 0.000 1.068 22 T HN 0.578 nan 8.240 nan 0.000 0.481 23 c N 1.643 120.498 118.600 0.425 0.000 2.609 23 c HA 0.804 5.374 4.570 0.000 0.000 0.313 23 c C -0.203 174.023 174.090 0.226 0.000 1.175 23 c CA -0.805 55.692 56.329 0.279 0.000 1.434 23 c CB 1.483 44.073 42.510 0.134 0.000 2.005 23 c HN 1.099 nan 8.230 nan 0.000 0.471 24 R N 2.071 122.660 120.500 0.149 0.000 2.534 24 R HA 0.731 5.071 4.340 0.000 0.000 0.301 24 R C -0.546 175.796 176.300 0.070 0.000 0.961 24 R CA -0.144 56.023 56.100 0.111 0.000 0.871 24 R CB 1.378 31.719 30.300 0.069 0.000 1.170 24 R HN 0.882 nan 8.270 nan 0.000 0.446 25 A N 1.835 124.683 122.820 0.048 0.000 2.304 25 A HA 0.250 4.570 4.320 0.000 0.000 0.301 25 A C 0.851 178.410 177.584 -0.043 0.000 1.132 25 A CA -0.337 51.681 52.037 -0.032 0.000 0.819 25 A CB 1.066 20.004 19.000 -0.104 0.000 1.094 25 A HN 0.932 nan 8.150 nan 0.000 0.492 26 S N 1.042 116.713 115.700 -0.048 0.000 2.561 26 S HA 0.355 4.826 4.470 0.000 0.000 0.225 26 S C 0.752 175.320 174.600 -0.053 0.000 0.977 26 S CA 0.445 58.626 58.200 -0.031 0.000 0.926 26 S CB -0.327 62.870 63.200 -0.006 0.000 0.769 26 S HN 1.713 nan 8.310 nan 0.000 0.533 27 G N 0.681 109.422 108.800 -0.098 0.000 2.720 27 G HA2 0.406 4.366 3.960 0.000 0.000 0.295 27 G HA3 0.406 4.366 3.960 0.000 0.000 0.295 27 G C -1.510 173.256 174.900 -0.222 0.000 1.437 27 G CA -0.980 44.047 45.100 -0.121 0.000 0.886 27 G HN 0.069 nan 8.290 nan 0.000 0.509 28 N N 0.496 119.015 118.700 -0.302 0.000 2.365 28 N HA -0.009 4.731 4.740 0.000 0.000 0.265 28 N C 1.330 176.344 175.510 -0.828 0.000 1.288 28 N CA 0.022 52.743 53.050 -0.548 0.000 0.869 28 N CB 0.401 38.467 38.487 -0.702 0.000 1.071 28 N HN 0.560 nan 8.380 nan 0.000 0.480 29 I N 0.409 120.583 120.570 -0.661 0.000 3.974 29 I HA 0.194 4.364 4.170 0.000 0.000 0.334 29 I C -0.237 175.588 176.117 -0.487 0.000 1.437 29 I CA -0.428 60.490 61.300 -0.637 0.000 1.113 29 I CB -0.229 37.587 38.000 -0.307 0.000 1.063 29 I HN 0.418 nan 8.210 nan 0.000 0.400 30 H N 3.148 121.966 119.070 -0.420 0.000 2.527 30 H HA -0.196 4.361 4.556 0.000 0.000 0.321 30 H C 0.106 175.515 175.328 0.134 0.000 1.092 30 H CA 0.943 56.879 56.048 -0.186 0.000 1.118 30 H CB -1.603 27.904 29.762 -0.426 0.000 1.536 30 H HN 0.781 nan 8.280 nan 0.000 0.407 31 N N -2.796 116.023 118.700 0.198 0.000 2.909 31 N HA -0.227 4.513 4.740 0.000 0.000 0.242 31 N C -0.502 174.881 175.510 -0.212 0.000 0.975 31 N CA 1.247 54.342 53.050 0.075 0.000 0.921 31 N CB -1.552 36.986 38.487 0.085 0.000 1.112 31 N HN 0.494 nan 8.380 nan 0.000 0.581 32 Y N 0.936 120.972 120.300 -0.441 0.000 2.724 32 Y HA 0.474 5.024 4.550 0.001 0.000 0.354 32 Y C 0.524 175.685 175.900 -1.232 0.000 1.270 32 Y CA -0.240 57.275 58.100 -0.975 0.000 1.902 32 Y CB -0.021 37.952 38.460 -0.812 0.000 1.981 32 Y HN 0.156 nan 8.280 nan 0.000 0.428 33 L N 1.123 121.920 121.223 -0.710 0.000 2.408 33 L HA 0.926 5.266 4.340 0.000 0.000 0.268 33 L C -0.822 175.979 176.870 -0.114 0.000 0.986 33 L CA -0.774 53.776 54.840 -0.484 0.000 0.820 33 L CB 1.723 43.321 42.059 -0.770 0.000 1.303 33 L HN 0.214 nan 8.230 nan 0.000 0.411 34 A N 3.090 125.894 122.820 -0.027 0.000 2.380 34 A HA 0.823 5.143 4.320 0.000 0.000 0.315 34 A C -2.040 175.435 177.584 -0.181 0.000 1.101 34 A CA -0.447 51.596 52.037 0.010 0.000 0.771 34 A CB 0.864 19.897 19.000 0.056 0.000 1.287 34 A HN 0.713 nan 8.150 nan 0.000 0.436 35 W N 0.192 121.486 121.300 -0.009 0.000 2.656 35 W HA 0.641 5.301 4.660 0.001 0.000 0.327 35 W C -1.140 175.364 176.519 -0.026 0.000 1.041 35 W CA -0.001 57.404 57.345 0.101 0.000 1.229 35 W CB 1.591 31.125 29.460 0.123 0.000 1.397 35 W HN 0.635 nan 8.180 nan 0.000 0.479 36 Y N 1.386 121.991 120.300 0.508 0.000 2.524 36 Y HA 0.399 4.950 4.550 0.000 0.000 0.344 36 Y C 0.000 176.052 175.900 0.253 0.000 1.012 36 Y CA -1.169 57.130 58.100 0.332 0.000 1.068 36 Y CB 2.304 40.946 38.460 0.303 0.000 1.249 36 Y HN 0.269 nan 8.280 nan 0.000 0.468 37 Q N 2.699 122.637 119.800 0.230 0.000 2.340 37 Q HA 0.390 4.730 4.340 0.000 0.000 0.268 37 Q C -1.666 174.320 176.000 -0.024 0.000 1.031 37 Q CA -0.871 54.844 55.803 -0.146 0.000 0.804 37 Q CB 2.068 30.660 28.738 -0.244 0.000 1.286 37 Q HN 0.791 nan 8.270 nan 0.000 0.448 38 Q N 3.239 122.998 119.800 -0.067 0.000 2.304 38 Q HA 0.371 4.711 4.340 0.000 0.000 0.270 38 Q C -1.421 174.570 176.000 -0.014 0.000 1.035 38 Q CA -0.837 54.974 55.803 0.014 0.000 0.781 38 Q CB 1.426 30.232 28.738 0.114 0.000 1.261 38 Q HN 0.385 nan 8.270 nan 0.000 0.444 39 K N 2.940 123.341 120.400 0.001 0.000 2.138 39 K HA 0.129 4.449 4.320 0.000 0.000 0.263 39 K C -0.547 176.068 176.600 0.024 0.000 0.965 39 K CA -0.504 55.793 56.287 0.016 0.000 0.868 39 K CB 1.524 34.037 32.500 0.021 0.000 1.083 39 K HN 0.828 nan 8.250 nan 0.000 0.443 40 Q N 0.704 120.524 119.800 0.034 0.000 2.312 40 Q HA -0.294 4.046 4.340 0.000 0.000 0.360 40 Q C 0.545 176.558 176.000 0.021 0.000 1.206 40 Q CA 0.982 56.804 55.803 0.033 0.000 1.189 40 Q CB -1.945 26.809 28.738 0.027 0.000 1.365 40 Q HN 0.954 nan 8.270 nan 0.000 0.299 41 G N 0.338 109.151 108.800 0.022 0.000 2.302 41 G HA2 -0.371 3.590 3.960 0.000 0.000 0.263 41 G HA3 -0.371 3.590 3.960 0.000 0.000 0.263 41 G C 0.322 175.213 174.900 -0.015 0.000 0.995 41 G CA 0.658 45.759 45.100 0.003 0.000 0.622 41 G HN 0.550 nan 8.290 nan 0.000 0.538 42 K N 1.117 121.512 120.400 -0.008 0.000 2.229 42 K HA 0.330 4.650 4.320 0.000 0.000 0.250 42 K C 0.955 177.537 176.600 -0.031 0.000 1.016 42 K CA 0.161 56.439 56.287 -0.015 0.000 0.866 42 K CB -0.180 32.318 32.500 -0.003 0.000 1.028 42 K HN 0.258 nan 8.250 nan 0.000 0.514 43 S N 2.251 117.933 115.700 -0.031 0.000 2.549 43 S HA 0.082 4.553 4.470 0.000 0.000 0.286 43 S C -2.088 172.493 174.600 -0.033 0.000 1.314 43 S CA -0.793 57.379 58.200 -0.046 0.000 1.062 43 S CB 0.083 63.265 63.200 -0.030 0.000 0.865 43 S HN 0.280 nan 8.310 nan 0.000 0.498 44 P HA 0.190 nan 4.420 nan 0.000 0.272 44 P C -0.671 176.693 177.300 0.107 0.000 1.223 44 P CA -0.200 62.889 63.100 -0.019 0.000 0.784 44 P CB 0.426 31.994 31.700 -0.220 0.000 0.923 45 Q N 0.948 120.878 119.800 0.217 0.000 2.337 45 Q HA 0.418 4.758 4.340 0.000 0.000 0.270 45 Q C -0.929 175.233 176.000 0.269 0.000 1.043 45 Q CA -1.163 54.764 55.803 0.206 0.000 0.794 45 Q CB 2.056 30.838 28.738 0.075 0.000 1.281 45 Q HN 0.281 nan 8.270 nan 0.000 0.446 46 L N 3.079 124.405 121.223 0.172 0.000 2.453 46 L HA 0.062 4.403 4.340 0.000 0.000 0.272 46 L C -0.226 176.594 176.870 -0.085 0.000 1.182 46 L CA 0.917 55.682 54.840 -0.125 0.000 0.858 46 L CB 0.313 42.288 42.059 -0.141 0.000 1.120 46 L HN 0.793 nan 8.230 nan 0.000 0.474 47 L N 4.415 125.578 121.223 -0.100 0.000 2.519 47 L HA 0.345 4.685 4.340 0.000 0.000 0.194 47 L C -0.357 176.518 176.870 0.008 0.000 1.072 47 L CA -0.016 54.763 54.840 -0.102 0.000 0.845 47 L CB 0.192 42.168 42.059 -0.139 0.000 1.138 47 L HN 0.383 nan 8.230 nan 0.000 0.487 48 V N -0.685 119.291 119.914 0.103 0.000 2.888 48 V HA 0.402 4.522 4.120 0.000 0.000 0.309 48 V C -1.497 174.718 176.094 0.201 0.000 1.114 48 V CA -0.802 61.588 62.300 0.150 0.000 0.940 48 V CB 1.931 33.889 31.823 0.224 0.000 1.021 48 V HN 0.242 nan 8.190 nan 0.000 0.426 49 Y N 1.228 121.556 120.300 0.045 0.000 2.581 49 Y HA 0.700 5.250 4.550 0.000 0.000 0.345 49 Y C 0.148 176.087 175.900 0.066 0.000 1.036 49 Y CA -1.319 56.810 58.100 0.049 0.000 1.042 49 Y CB 1.463 39.906 38.460 -0.027 0.000 1.289 49 Y HN 0.511 nan 8.280 nan 0.000 0.471 50 N N 1.007 119.806 118.700 0.165 0.000 2.754 50 N HA -0.267 4.473 4.740 0.000 0.000 0.248 50 N C 0.791 176.246 175.510 -0.091 0.000 1.093 50 N CA 1.428 54.438 53.050 -0.065 0.000 0.699 50 N CB -1.297 37.110 38.487 -0.132 0.000 1.016 50 N HN 1.750 nan 8.380 nan 0.000 0.552 51 A N -0.925 121.872 122.820 -0.038 0.000 3.292 51 A HA -0.374 3.947 4.320 0.000 0.000 0.241 51 A C 1.346 179.021 177.584 0.151 0.000 0.569 51 A CA 2.605 54.696 52.037 0.090 0.000 1.149 51 A CB -1.364 17.740 19.000 0.173 0.000 1.321 51 A HN 0.798 nan 8.150 nan 0.000 0.679 52 K N -1.757 118.656 120.400 0.023 0.000 2.554 52 K HA 0.305 4.625 4.320 0.000 0.000 0.211 52 K C -0.285 176.261 176.600 -0.090 0.000 1.226 52 K CA 0.675 56.963 56.287 0.002 0.000 1.025 52 K CB 0.420 32.926 32.500 0.010 0.000 1.021 52 K HN 0.307 nan 8.250 nan 0.000 0.600 53 T N 2.787 117.197 114.554 -0.240 0.000 2.743 53 T HA 0.321 4.671 4.350 0.000 0.000 0.293 53 T C -0.042 174.490 174.700 -0.280 0.000 0.945 53 T CA -0.526 61.361 62.100 -0.354 0.000 1.030 53 T CB 1.092 69.528 68.868 -0.721 0.000 0.912 53 T HN 0.133 nan 8.240 nan 0.000 0.483 54 L N 3.014 124.174 121.223 -0.106 0.000 2.416 54 L HA 0.428 4.768 4.340 0.000 0.000 0.272 54 L C 1.055 177.958 176.870 0.056 0.000 1.161 54 L CA -0.679 54.157 54.840 -0.007 0.000 0.845 54 L CB 0.481 42.554 42.059 0.025 0.000 1.119 54 L HN 0.707 nan 8.230 nan 0.000 0.464 55 A N 3.259 126.148 122.820 0.116 0.000 2.313 55 A HA 0.176 4.496 4.320 0.000 0.000 0.261 55 A C -0.186 177.450 177.584 0.087 0.000 1.090 55 A CA -0.687 51.452 52.037 0.169 0.000 0.807 55 A CB 0.192 19.267 19.000 0.125 0.000 1.055 55 A HN 0.707 nan 8.150 nan 0.000 0.492 56 D N 0.101 120.548 120.400 0.077 0.000 2.525 56 D HA 0.323 4.963 4.640 0.000 0.000 0.235 56 D C 1.382 177.704 176.300 0.036 0.000 1.137 56 D CA 2.037 56.067 54.000 0.050 0.000 0.868 56 D CB 0.432 41.255 40.800 0.038 0.000 1.180 56 D HN 1.135 nan 8.370 nan 0.000 0.465 57 G N 1.176 109.998 108.800 0.037 0.000 2.189 57 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 57 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 57 G C 0.398 175.323 174.900 0.040 0.000 0.975 57 G CA 0.293 45.414 45.100 0.036 0.000 0.644 57 G HN 0.511 nan 8.290 nan 0.000 0.537 58 V N 2.477 122.413 119.914 0.036 0.000 2.427 58 V HA 0.339 4.459 4.120 0.000 0.000 0.268 58 V C -1.127 175.040 176.094 0.122 0.000 1.046 58 V CA -1.205 61.115 62.300 0.033 0.000 0.970 58 V CB 0.975 32.784 31.823 -0.023 0.000 1.001 58 V HN 0.160 nan 8.190 nan 0.000 0.476 59 P HA -0.006 nan 4.420 nan 0.000 0.264 59 P C 0.889 178.329 177.300 0.235 0.000 1.179 59 P CA 0.237 63.472 63.100 0.226 0.000 0.763 59 P CB 0.445 32.316 31.700 0.286 0.000 0.806 60 S N 2.867 118.636 115.700 0.114 0.000 2.595 60 S HA -0.143 4.327 4.470 0.000 0.000 0.235 60 S C 1.323 175.940 174.600 0.028 0.000 0.974 60 S CA 0.251 58.496 58.200 0.074 0.000 0.942 60 S CB -0.661 62.560 63.200 0.034 0.000 0.766 60 S HN 0.556 nan 8.310 nan 0.000 0.536 61 R N -0.399 120.086 120.500 -0.024 0.000 2.307 61 R HA 0.219 4.559 4.340 0.000 0.000 0.199 61 R C -0.577 175.551 176.300 -0.287 0.000 1.000 61 R CA 0.127 56.121 56.100 -0.176 0.000 1.023 61 R CB -0.471 29.674 30.300 -0.259 0.000 0.908 61 R HN 0.385 nan 8.270 nan 0.000 0.473 62 F N 1.710 121.624 119.950 -0.060 0.000 2.404 62 F HA 0.356 4.883 4.527 0.000 0.000 0.339 62 F C 0.340 176.088 175.800 -0.087 0.000 1.105 62 F CA -0.394 57.555 58.000 -0.085 0.000 1.087 62 F CB 1.891 40.865 39.000 -0.043 0.000 1.143 62 F HN 0.052 nan 8.300 nan 0.000 0.491 63 S N 1.718 117.446 115.700 0.046 0.000 2.543 63 S HA 0.802 5.273 4.470 0.000 0.000 0.271 63 S C -0.843 173.719 174.600 -0.062 0.000 1.148 63 S CA -0.743 57.456 58.200 -0.002 0.000 0.914 63 S CB 1.351 64.535 63.200 -0.026 0.000 1.096 63 S HN 0.957 nan 8.310 nan 0.000 0.471 64 G N 1.117 109.909 108.800 -0.013 0.000 2.432 64 G HA2 0.780 4.740 3.960 0.000 0.000 0.331 64 G HA3 0.780 4.740 3.960 0.000 0.000 0.331 64 G C -0.405 174.548 174.900 0.089 0.000 1.170 64 G CA -0.341 44.775 45.100 0.026 0.000 0.943 64 G HN 1.719 nan 8.290 nan 0.000 0.483 65 S N -0.869 114.921 115.700 0.149 0.000 2.688 65 S HA 0.952 5.422 4.470 0.000 0.000 0.275 65 S C -0.000 174.701 174.600 0.169 0.000 1.175 65 S CA 0.117 58.389 58.200 0.120 0.000 0.818 65 S CB 1.512 64.731 63.200 0.032 0.000 1.157 65 S HN 2.617 nan 8.310 nan 0.000 0.482 66 G N -0.153 108.657 108.800 0.017 0.000 2.462 66 G HA2 0.460 4.420 3.960 0.000 0.000 0.685 66 G HA3 0.460 4.420 3.960 0.000 0.000 0.685 66 G C -0.489 174.187 174.900 -0.373 0.000 1.295 66 G CA 0.283 45.247 45.100 -0.226 0.000 0.941 66 G HN 2.481 nan 8.290 nan 0.000 0.554 67 S N -1.754 113.490 115.700 -0.759 0.000 2.615 67 S HA 0.904 5.374 4.470 0.000 0.000 0.268 67 S C 1.258 175.528 174.600 -0.551 0.000 1.146 67 S CA 0.710 58.613 58.200 -0.495 0.000 0.818 67 S CB 1.121 64.204 63.200 -0.195 0.000 1.111 67 S HN 3.135 nan 8.310 nan 0.000 0.465 68 G N 1.571 110.209 108.800 -0.270 0.000 2.677 68 G HA2 -0.361 3.599 3.960 0.000 0.000 0.321 68 G HA3 -0.361 3.599 3.960 0.000 0.000 0.321 68 G C 0.917 175.702 174.900 -0.191 0.000 1.181 68 G CA 1.860 46.801 45.100 -0.266 0.000 0.965 68 G HN 2.327 nan 8.290 nan 0.000 0.548 69 T N -1.967 112.469 114.554 -0.198 0.000 3.040 69 T HA 0.524 4.875 4.350 0.000 0.000 0.266 69 T C 0.676 175.353 174.700 -0.038 0.000 1.005 69 T CA 1.058 63.126 62.100 -0.052 0.000 0.906 69 T CB 0.596 69.415 68.868 -0.082 0.000 1.082 69 T HN 0.670 nan 8.240 nan 0.000 0.531 70 Q N 0.719 120.328 119.800 -0.317 0.000 2.331 70 Q HA 0.623 4.963 4.340 0.000 0.000 0.267 70 Q C -1.759 173.941 176.000 -0.500 0.000 1.006 70 Q CA -0.798 54.870 55.803 -0.224 0.000 0.818 70 Q CB 1.870 30.520 28.738 -0.147 0.000 1.276 70 Q HN 0.446 nan 8.270 nan 0.000 0.450 71 Y N -0.317 120.039 120.300 0.094 0.000 2.638 71 Y HA 0.642 5.192 4.550 0.000 0.000 0.339 71 Y C -0.112 175.973 175.900 0.309 0.000 1.084 71 Y CA -0.814 57.399 58.100 0.188 0.000 1.068 71 Y CB 2.428 41.016 38.460 0.213 0.000 1.294 71 Y HN 0.650 nan 8.280 nan 0.000 0.480 72 S N 0.669 116.664 115.700 0.492 0.000 2.552 72 S HA 0.656 5.127 4.470 0.000 0.000 0.272 72 S C -2.264 172.252 174.600 -0.140 0.000 1.150 72 S CA -0.816 57.530 58.200 0.243 0.000 0.849 72 S CB 1.800 65.041 63.200 0.070 0.000 1.113 72 S HN 0.686 nan 8.310 nan 0.000 0.458 73 L N 1.580 122.363 121.223 -0.734 0.000 2.313 73 L HA 0.716 5.056 4.340 0.000 0.000 0.283 73 L C -0.457 176.109 176.870 -0.507 0.000 1.013 73 L CA -0.240 54.034 54.840 -0.943 0.000 0.816 73 L CB 1.352 42.386 42.059 -1.708 0.000 1.236 73 L HN 0.904 nan 8.230 nan 0.000 0.419 74 K N 5.856 126.061 120.400 -0.326 0.000 2.244 74 K HA 0.626 4.946 4.320 0.000 0.000 0.260 74 K C -1.464 174.976 176.600 -0.268 0.000 0.951 74 K CA -0.547 55.589 56.287 -0.252 0.000 0.826 74 K CB 1.028 33.426 32.500 -0.170 0.000 1.108 74 K HN 0.715 nan 8.250 nan 0.000 0.433 75 I N 4.298 124.676 120.570 -0.321 0.000 2.448 75 I HA 0.197 4.367 4.170 0.000 0.000 0.281 75 I C -0.787 175.125 176.117 -0.343 0.000 1.027 75 I CA -1.098 59.939 61.300 -0.439 0.000 1.111 75 I CB 1.475 39.145 38.000 -0.551 0.000 1.236 75 I HN 0.657 nan 8.210 nan 0.000 0.452 76 N N 2.694 121.211 118.700 -0.304 0.000 2.466 76 N HA 0.421 5.162 4.740 0.000 0.000 0.294 76 N C -0.251 175.135 175.510 -0.206 0.000 1.129 76 N CA -0.631 52.292 53.050 -0.211 0.000 0.931 76 N CB 1.567 39.963 38.487 -0.152 0.000 1.193 76 N HN 0.434 nan 8.380 nan 0.000 0.500 77 S N -0.490 115.125 115.700 -0.142 0.000 3.572 77 S HA -0.170 4.300 4.470 0.000 0.000 0.394 77 S C 0.027 174.549 174.600 -0.130 0.000 0.923 77 S CA -0.031 58.105 58.200 -0.107 0.000 1.291 77 S CB -1.967 61.179 63.200 -0.090 0.000 0.914 77 S HN 0.563 nan 8.310 nan 0.000 0.545 78 L N 1.240 122.380 121.223 -0.139 0.000 2.543 78 L HA -0.002 4.339 4.340 0.000 0.000 0.285 78 L C 1.098 177.942 176.870 -0.045 0.000 1.236 78 L CA 0.679 55.419 54.840 -0.167 0.000 0.871 78 L CB 0.221 42.168 42.059 -0.186 0.000 1.121 78 L HN 0.461 nan 8.230 nan 0.000 0.501 79 Q N 4.334 124.105 119.800 -0.048 0.000 2.297 79 Q HA 0.306 4.646 4.340 0.000 0.000 0.268 79 Q C -1.614 174.490 176.000 0.175 0.000 1.045 79 Q CA -1.909 53.927 55.803 0.055 0.000 0.861 79 Q CB 1.583 30.341 28.738 0.034 0.000 1.344 79 Q HN 0.296 nan 8.270 nan 0.000 0.452 80 P HA -0.189 nan 4.420 nan 0.000 0.219 80 P C 0.727 178.214 177.300 0.311 0.000 1.146 80 P CA 1.390 64.674 63.100 0.307 0.000 0.808 80 P CB 0.303 32.091 31.700 0.147 0.000 0.779 81 E N -0.294 120.022 120.200 0.192 0.000 2.511 81 E HA -0.114 4.236 4.350 0.000 0.000 0.196 81 E C 0.524 177.232 176.600 0.181 0.000 1.066 81 E CA 0.652 57.154 56.400 0.170 0.000 0.871 81 E CB -0.752 29.026 29.700 0.130 0.000 0.863 81 E HN 0.210 nan 8.360 nan 0.000 0.520 82 D N 0.412 120.892 120.400 0.133 0.000 2.347 82 D HA 0.052 4.692 4.640 0.000 0.000 0.213 82 D C -0.224 176.060 176.300 -0.027 0.000 0.985 82 D CA 0.222 54.268 54.000 0.076 0.000 0.879 82 D CB -0.213 40.491 40.800 -0.159 0.000 0.919 82 D HN 0.134 nan 8.370 nan 0.000 0.526 83 F N 0.470 120.526 119.950 0.177 0.000 2.427 83 F HA 0.502 5.030 4.527 0.000 0.000 0.352 83 F C 1.489 177.361 175.800 0.121 0.000 1.100 83 F CA 0.239 58.338 58.000 0.165 0.000 1.191 83 F CB 1.434 40.496 39.000 0.103 0.000 1.128 83 F HN -0.068 nan 8.300 nan 0.000 0.533 84 G N 1.377 110.329 108.800 0.254 0.000 2.404 84 G HA2 0.306 4.266 3.960 0.000 0.000 0.253 84 G HA3 0.306 4.266 3.960 0.000 0.000 0.253 84 G C -1.419 173.512 174.900 0.051 0.000 1.253 84 G CA -0.841 44.322 45.100 0.105 0.000 0.917 84 G HN 0.484 nan 8.290 nan 0.000 0.480 85 T N 0.449 114.949 114.554 -0.091 0.000 2.855 85 T HA 0.691 5.041 4.350 0.000 0.000 0.281 85 T C -1.445 173.051 174.700 -0.340 0.000 1.007 85 T CA 0.013 62.040 62.100 -0.121 0.000 1.009 85 T CB 1.362 70.174 68.868 -0.092 0.000 0.983 85 T HN 0.375 nan 8.240 nan 0.000 0.455 86 Y N 1.005 121.247 120.300 -0.097 0.000 2.468 86 Y HA 0.629 5.179 4.550 0.000 0.000 0.342 86 Y C -0.747 175.119 175.900 -0.057 0.000 1.021 86 Y CA -0.964 57.178 58.100 0.071 0.000 1.079 86 Y CB 1.563 40.119 38.460 0.159 0.000 1.226 86 Y HN 0.589 nan 8.280 nan 0.000 0.460 87 Y N 0.815 121.429 120.300 0.524 0.000 2.504 87 Y HA 0.526 5.076 4.550 0.000 0.000 0.344 87 Y C -0.258 175.925 175.900 0.471 0.000 1.023 87 Y CA -1.467 56.908 58.100 0.458 0.000 1.020 87 Y CB 1.507 40.181 38.460 0.356 0.000 1.282 87 Y HN 0.784 nan 8.280 nan 0.000 0.454 88 c N 0.767 119.572 118.600 0.342 0.000 2.358 88 c HA 0.743 5.313 4.570 0.000 0.000 0.354 88 c C -0.502 173.674 174.090 0.143 0.000 1.183 88 c CA -0.517 55.673 56.329 -0.232 0.000 2.150 88 c CB 0.995 42.951 42.510 -0.924 0.000 2.361 88 c HN 1.043 nan 8.230 nan 0.000 0.535 89 H N 2.081 121.070 119.070 -0.136 0.000 3.181 89 H HA 0.329 4.885 4.556 0.000 0.000 0.331 89 H C -0.865 174.396 175.328 -0.111 0.000 0.988 89 H CA -0.277 55.650 56.048 -0.202 0.000 1.449 89 H CB 0.796 30.396 29.762 -0.271 0.000 1.749 89 H HN 1.043 nan 8.280 nan 0.000 0.501 90 H N 4.618 123.537 119.070 -0.251 0.000 2.505 90 H HA 0.122 4.678 4.556 0.000 0.000 0.351 90 H C -1.047 174.056 175.328 -0.375 0.000 1.151 90 H CA -0.551 55.297 56.048 -0.333 0.000 1.339 90 H CB 1.075 30.701 29.762 -0.227 0.000 1.483 90 H HN 0.567 nan 8.280 nan 0.000 0.558 91 F N 1.468 121.087 119.950 -0.551 0.000 2.671 91 F HA 0.201 4.729 4.527 0.000 0.000 0.384 91 F C 0.838 176.362 175.800 -0.461 0.000 1.351 91 F CA -1.364 55.985 58.000 -1.085 0.000 1.151 91 F CB -0.649 37.416 39.000 -1.558 0.000 1.147 91 F HN 0.609 nan 8.300 nan 0.000 0.513 92 W N 2.398 123.577 121.300 -0.201 0.000 2.481 92 W HA 0.254 4.914 4.660 0.000 0.000 0.293 92 W C -0.369 176.105 176.519 -0.074 0.000 1.201 92 W CA 1.353 58.527 57.345 -0.285 0.000 1.328 92 W CB 0.278 29.623 29.460 -0.192 0.000 1.112 92 W HN 0.268 nan 8.180 nan 0.000 0.546 93 S N -0.213 115.517 115.700 0.051 0.000 2.550 93 S HA 0.363 4.833 4.470 0.000 0.000 0.270 93 S C -0.773 174.016 174.600 0.314 0.000 1.145 93 S CA -0.637 57.569 58.200 0.009 0.000 0.852 93 S CB 1.874 65.040 63.200 -0.056 0.000 1.119 93 S HN -0.081 nan 8.310 nan 0.000 0.465 94 T N 4.410 119.082 114.554 0.197 0.000 2.901 94 T HA 0.447 4.797 4.350 0.000 0.000 0.301 94 T C -2.127 172.635 174.700 0.104 0.000 1.012 94 T CA -0.378 61.772 62.100 0.083 0.000 1.135 94 T CB 0.138 68.950 68.868 -0.093 0.000 0.936 94 T HN 0.653 nan 8.240 nan 0.000 0.539 95 P HA 0.235 nan 4.420 nan 0.000 0.282 95 P C -0.880 176.504 177.300 0.139 0.000 1.249 95 P CA -0.765 62.361 63.100 0.045 0.000 0.806 95 P CB 0.760 32.490 31.700 0.049 0.000 0.984 96 W N 2.652 123.841 121.300 -0.186 0.000 2.351 96 W HA 0.153 4.813 4.660 0.001 0.000 0.421 96 W C 0.856 177.237 176.519 -0.231 0.000 1.000 96 W CA -0.408 56.647 57.345 -0.484 0.000 1.610 96 W CB -1.160 28.061 29.460 -0.400 0.000 1.700 96 W HN 0.259 nan 8.180 nan 0.000 0.351 97 T N -0.405 114.165 114.554 0.026 0.000 2.910 97 T HA 0.572 4.922 4.350 0.000 0.000 0.293 97 T C -0.231 174.633 174.700 0.273 0.000 1.015 97 T CA -0.434 61.814 62.100 0.246 0.000 1.094 97 T CB 1.218 70.275 68.868 0.314 0.000 0.968 97 T HN 0.015 nan 8.240 nan 0.000 0.521 98 F N 0.441 120.562 119.950 0.284 0.000 2.403 98 F HA 0.612 5.139 4.527 0.000 0.000 0.326 98 F C 1.378 177.307 175.800 0.215 0.000 1.081 98 F CA -0.425 57.710 58.000 0.226 0.000 1.041 98 F CB 1.046 40.064 39.000 0.030 0.000 1.234 98 F HN 0.949 nan 8.300 nan 0.000 0.503 99 G N -0.046 109.022 108.800 0.446 0.000 2.562 99 G HA2 0.382 4.343 3.960 0.000 0.000 0.275 99 G HA3 0.382 4.343 3.960 0.000 0.000 0.275 99 G C 0.936 176.066 174.900 0.384 0.000 1.196 99 G CA -0.305 44.992 45.100 0.329 0.000 0.908 99 G HN 0.920 nan 8.290 nan 0.000 0.524 100 G N -1.148 107.816 108.800 0.274 0.000 2.559 100 G HA2 0.446 4.406 3.960 0.000 0.000 0.216 100 G HA3 0.446 4.406 3.960 0.000 0.000 0.216 100 G C 1.018 176.063 174.900 0.241 0.000 1.126 100 G CA 1.004 46.254 45.100 0.249 0.000 0.778 100 G HN 1.987 nan 8.290 nan 0.000 0.543 101 G N -2.127 106.770 108.800 0.161 0.000 2.663 101 G HA2 0.184 4.145 3.960 0.000 0.000 0.686 101 G HA3 0.184 4.145 3.960 0.000 0.000 0.686 101 G C -0.626 174.221 174.900 -0.089 0.000 1.246 101 G CA -0.381 44.580 45.100 -0.232 0.000 0.795 101 G HN 0.647 nan 8.290 nan 0.000 0.627 102 T N 1.434 115.929 114.554 -0.098 0.000 2.881 102 T HA 0.533 4.883 4.350 0.000 0.000 0.291 102 T C 0.030 174.767 174.700 0.062 0.000 0.990 102 T CA -0.624 61.502 62.100 0.043 0.000 0.976 102 T CB 1.724 70.667 68.868 0.126 0.000 0.970 102 T HN 0.658 nan 8.240 nan 0.000 0.438 103 K N 3.275 123.716 120.400 0.069 0.000 2.267 103 K HA 0.457 4.777 4.320 0.000 0.000 0.282 103 K C -0.947 175.755 176.600 0.169 0.000 1.078 103 K CA -0.767 55.583 56.287 0.106 0.000 0.903 103 K CB 0.468 33.018 32.500 0.083 0.000 1.111 103 K HN 0.334 nan 8.250 nan 0.000 0.475 104 L N 4.937 126.307 121.223 0.245 0.000 2.262 104 L HA 0.317 4.658 4.340 0.000 0.000 0.288 104 L C -0.941 176.194 176.870 0.441 0.000 1.035 104 L CA 0.233 55.250 54.840 0.295 0.000 0.820 104 L CB 0.945 43.161 42.059 0.262 0.000 1.204 104 L HN 0.619 nan 8.230 nan 0.000 0.424 105 E N 3.214 123.665 120.200 0.417 0.000 2.281 105 E HA 0.494 4.845 4.350 0.000 0.000 0.262 105 E C -1.058 175.661 176.600 0.197 0.000 0.933 105 E CA -1.261 55.353 56.400 0.358 0.000 0.809 105 E CB 2.173 32.054 29.700 0.302 0.000 1.242 105 E HN 0.339 nan 8.360 nan 0.000 0.418 106 V N 1.917 121.699 119.914 -0.219 0.000 2.555 106 V HA 0.065 4.185 4.120 0.000 0.000 0.286 106 V C 0.224 176.228 176.094 -0.150 0.000 1.044 106 V CA -0.119 61.858 62.300 -0.539 0.000 1.026 106 V CB 0.509 31.909 31.823 -0.705 0.000 0.981 106 V HN 0.538 nan 8.190 nan 0.000 0.480 107 K N 6.521 126.851 120.400 -0.117 0.000 2.227 107 K HA 0.614 4.934 4.320 0.000 0.000 0.280 107 K C -0.016 176.431 176.600 -0.256 0.000 1.041 107 K CA -0.611 55.653 56.287 -0.038 0.000 0.905 107 K CB 0.679 33.218 32.500 0.065 0.000 1.068 107 K HN 0.897 nan 8.250 nan 0.000 0.470 108 R N 1.860 122.031 120.500 -0.548 0.000 2.810 108 R HA 0.628 4.968 4.340 0.000 0.000 0.266 108 R C -1.265 174.802 176.300 -0.388 0.000 1.061 108 R CA -1.133 54.667 56.100 -0.500 0.000 0.943 108 R CB 0.638 30.575 30.300 -0.604 0.000 1.237 108 R HN 0.445 nan 8.270 nan 0.000 0.459 109 A N 0.976 123.680 122.820 -0.194 0.000 2.445 109 A HA 0.219 4.540 4.320 0.000 0.000 0.242 109 A C -0.561 177.076 177.584 0.089 0.000 1.075 109 A CA -0.275 51.747 52.037 -0.025 0.000 0.777 109 A CB -0.120 18.875 19.000 -0.009 0.000 1.013 109 A HN 0.662 nan 8.150 nan 0.000 0.493 110 D N 0.295 120.826 120.400 0.217 0.000 2.449 110 D HA 0.420 5.060 4.640 0.000 0.000 0.236 110 D C 0.112 176.574 176.300 0.269 0.000 1.149 110 D CA 1.555 55.758 54.000 0.338 0.000 0.878 110 D CB 0.779 41.727 40.800 0.246 0.000 1.198 110 D HN 0.777 nan 8.370 nan 0.000 0.446 111 A N 0.722 123.751 122.820 0.348 0.000 2.437 111 A HA 0.647 4.967 4.320 0.000 0.000 0.293 111 A C -0.491 177.220 177.584 0.212 0.000 1.038 111 A CA -0.662 51.516 52.037 0.235 0.000 0.708 111 A CB 1.356 20.473 19.000 0.195 0.000 1.251 111 A HN 0.548 nan 8.150 nan 0.000 0.409 112 A N 4.055 126.951 122.820 0.128 0.000 2.407 112 A HA 0.725 5.046 4.320 0.000 0.000 0.248 112 A C -2.122 175.452 177.584 -0.016 0.000 1.082 112 A CA -1.232 50.817 52.037 0.019 0.000 0.785 112 A CB -0.296 18.737 19.000 0.055 0.000 1.020 112 A HN 0.613 nan 8.150 nan 0.000 0.489 113 P HA 0.171 nan 4.420 nan 0.000 0.272 113 P C -0.487 176.831 177.300 0.031 0.000 1.223 113 P CA 0.065 63.176 63.100 0.017 0.000 0.784 113 P CB 0.609 32.198 31.700 -0.186 0.000 0.923 114 T N 1.644 116.250 114.554 0.086 0.000 2.743 114 T HA 0.288 4.638 4.350 0.000 0.000 0.292 114 T C 0.102 174.844 174.700 0.071 0.000 0.972 114 T CA -0.333 61.805 62.100 0.064 0.000 0.967 114 T CB 0.295 69.208 68.868 0.076 0.000 0.926 114 T HN 0.079 nan 8.240 nan 0.000 0.459 115 V N 3.766 123.694 119.914 0.023 0.000 2.465 115 V HA 0.525 4.645 4.120 0.000 0.000 0.279 115 V C 0.218 176.295 176.094 -0.027 0.000 1.045 115 V CA -0.485 61.817 62.300 0.003 0.000 0.938 115 V CB 1.561 33.352 31.823 -0.054 0.000 0.986 115 V HN 0.910 nan 8.190 nan 0.000 0.467 116 S N 4.946 120.623 115.700 -0.039 0.000 2.557 116 S HA 0.665 5.135 4.470 0.000 0.000 0.291 116 S C -0.656 173.685 174.600 -0.432 0.000 1.116 116 S CA -0.379 57.676 58.200 -0.242 0.000 0.992 116 S CB 1.753 64.859 63.200 -0.156 0.000 1.028 116 S HN 0.671 nan 8.310 nan 0.000 0.484 117 I N 2.867 123.108 120.570 -0.548 0.000 2.530 117 I HA 0.673 4.843 4.170 0.000 0.000 0.297 117 I C -1.879 173.836 176.117 -0.671 0.000 1.011 117 I CA -1.037 60.049 61.300 -0.357 0.000 1.107 117 I CB 0.955 38.969 38.000 0.022 0.000 1.285 117 I HN 0.546 nan 8.210 nan 0.000 0.436 118 F N 6.926 126.835 119.950 -0.067 0.000 2.536 118 F HA 0.540 5.067 4.527 0.000 0.000 0.322 118 F C -2.337 173.300 175.800 -0.271 0.000 1.144 118 F CA -2.160 55.707 58.000 -0.221 0.000 0.924 118 F CB 1.315 40.160 39.000 -0.258 0.000 1.181 118 F HN 0.250 nan 8.300 nan 0.000 0.438 119 P HA 0.242 nan 4.420 nan 0.000 0.274 119 P C -2.567 174.572 177.300 -0.269 0.000 1.246 119 P CA -1.229 61.555 63.100 -0.527 0.000 0.795 119 P CB 0.153 31.346 31.700 -0.846 0.000 1.006 120 P HA 0.030 nan 4.420 nan 0.000 0.268 120 P C -0.108 177.071 177.300 -0.203 0.000 1.208 120 P CA 0.181 63.087 63.100 -0.323 0.000 0.777 120 P CB 0.173 31.547 31.700 -0.542 0.000 0.875 121 S N 0.208 115.815 115.700 -0.155 0.000 2.614 121 S HA 0.135 4.605 4.470 0.000 0.000 0.265 121 S C 1.380 175.929 174.600 -0.084 0.000 1.303 121 S CA 0.136 58.272 58.200 -0.108 0.000 1.000 121 S CB 0.497 63.640 63.200 -0.096 0.000 0.935 121 S HN 0.475 nan 8.310 nan 0.000 0.551 122 S N 0.094 115.761 115.700 -0.055 0.000 2.383 122 S HA -0.154 4.316 4.470 0.000 0.000 0.227 122 S C 1.610 176.189 174.600 -0.034 0.000 1.026 122 S CA 0.944 59.123 58.200 -0.034 0.000 0.981 122 S CB -0.805 62.382 63.200 -0.021 0.000 0.818 122 S HN 0.840 nan 8.310 nan 0.000 0.472 123 E N 1.370 121.546 120.200 -0.041 0.000 2.038 123 E HA -0.277 4.073 4.350 0.000 0.000 0.195 123 E C 2.401 178.976 176.600 -0.042 0.000 1.000 123 E CA 1.453 57.831 56.400 -0.037 0.000 0.803 123 E CB -0.266 29.410 29.700 -0.039 0.000 0.750 123 E HN 0.762 nan 8.360 nan 0.000 0.448 124 Q N -0.001 119.764 119.800 -0.058 0.000 2.124 124 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 124 Q C 2.247 178.211 176.000 -0.059 0.000 0.977 124 Q CA 0.957 56.721 55.803 -0.065 0.000 0.850 124 Q CB 0.004 28.687 28.738 -0.091 0.000 0.901 124 Q HN 0.223 nan 8.270 nan 0.000 0.429 125 L N 0.441 121.628 121.223 -0.060 0.000 2.046 125 L HA -0.151 4.189 4.340 0.000 0.000 0.208 125 L C 2.309 179.172 176.870 -0.010 0.000 1.077 125 L CA 1.961 56.780 54.840 -0.034 0.000 0.747 125 L CB -0.942 41.109 42.059 -0.014 0.000 0.896 125 L HN 0.241 nan 8.230 nan 0.000 0.432 126 T N -1.413 113.133 114.554 -0.013 0.000 2.881 126 T HA -0.121 4.229 4.350 0.000 0.000 0.270 126 T C 1.808 176.503 174.700 -0.009 0.000 1.068 126 T CA 1.304 63.400 62.100 -0.007 0.000 1.131 126 T CB -0.252 68.610 68.868 -0.009 0.000 0.871 126 T HN 0.548 nan 8.240 nan 0.000 0.479 127 S N 0.168 115.858 115.700 -0.016 0.000 2.593 127 S HA 0.367 4.837 4.470 0.000 0.000 0.217 127 S C 1.771 176.363 174.600 -0.013 0.000 0.966 127 S CA 0.521 58.712 58.200 -0.016 0.000 0.914 127 S CB -0.177 63.010 63.200 -0.022 0.000 0.776 127 S HN 0.670 nan 8.310 nan 0.000 0.523 128 G N -0.310 108.484 108.800 -0.009 0.000 2.175 128 G HA2 -0.058 3.902 3.960 0.000 0.000 0.244 128 G HA3 -0.058 3.902 3.960 0.000 0.000 0.244 128 G C 0.305 175.200 174.900 -0.008 0.000 0.982 128 G CA -0.261 44.838 45.100 -0.002 0.000 0.641 128 G HN 1.141 nan 8.290 nan 0.000 0.527 129 G N -0.885 107.898 108.800 -0.028 0.000 2.489 129 G HA2 0.857 4.818 3.960 0.000 0.000 0.327 129 G HA3 0.857 4.818 3.960 0.000 0.000 0.327 129 G C -0.365 174.480 174.900 -0.091 0.000 1.189 129 G CA -0.097 44.975 45.100 -0.047 0.000 0.962 129 G HN 1.650 nan 8.290 nan 0.000 0.486 130 A N 0.646 123.389 122.820 -0.128 0.000 2.679 130 A HA 0.668 4.988 4.320 0.000 0.000 0.288 130 A C -0.288 177.129 177.584 -0.277 0.000 1.160 130 A CA -0.431 51.442 52.037 -0.274 0.000 0.763 130 A CB 0.951 19.750 19.000 -0.334 0.000 1.270 130 A HN 0.635 nan 8.150 nan 0.000 0.417 131 S N 1.043 116.590 115.700 -0.255 0.000 2.429 131 S HA 0.536 5.006 4.470 0.000 0.000 0.302 131 S C -0.031 174.438 174.600 -0.219 0.000 1.115 131 S CA -0.435 57.642 58.200 -0.206 0.000 1.095 131 S CB 1.302 64.421 63.200 -0.136 0.000 0.987 131 S HN 0.594 nan 8.310 nan 0.000 0.474 132 V N 4.394 124.183 119.914 -0.208 0.000 2.370 132 V HA 0.435 4.555 4.120 0.000 0.000 0.279 132 V C -0.044 176.109 176.094 0.097 0.000 1.029 132 V CA -0.638 61.627 62.300 -0.059 0.000 0.870 132 V CB 1.318 33.122 31.823 -0.032 0.000 0.984 132 V HN 0.625 nan 8.190 nan 0.000 0.451 133 V N 4.022 124.056 119.914 0.200 0.000 2.547 133 V HA 0.488 4.608 4.120 0.000 0.000 0.299 133 V C -0.179 176.095 176.094 0.300 0.000 1.040 133 V CA -0.435 61.999 62.300 0.224 0.000 0.913 133 V CB 1.841 33.659 31.823 -0.009 0.000 0.992 133 V HN 1.024 nan 8.190 nan 0.000 0.449 134 c N 6.137 124.904 118.600 0.279 0.000 2.431 134 c HA 0.746 5.317 4.570 0.000 0.000 0.321 134 c C -1.108 173.122 174.090 0.232 0.000 1.202 134 c CA -0.616 55.784 56.329 0.117 0.000 1.398 134 c CB 0.287 42.746 42.510 -0.085 0.000 2.047 134 c HN 0.653 nan 8.230 nan 0.000 0.465 135 F N 5.764 125.809 119.950 0.158 0.000 2.436 135 F HA 0.695 5.222 4.527 0.000 0.000 0.340 135 F C -0.166 175.682 175.800 0.081 0.000 1.113 135 F CA -1.300 56.787 58.000 0.144 0.000 1.022 135 F CB 1.634 40.763 39.000 0.216 0.000 1.128 135 F HN 0.285 nan 8.300 nan 0.000 0.466 136 L N 4.735 126.136 121.223 0.296 0.000 2.384 136 L HA 0.387 4.727 4.340 0.000 0.000 0.261 136 L C -0.405 176.686 176.870 0.368 0.000 1.024 136 L CA -0.457 54.514 54.840 0.218 0.000 0.899 136 L CB 0.287 42.399 42.059 0.088 0.000 1.243 136 L HN 0.365 nan 8.230 nan 0.000 0.449 137 N N 1.729 120.593 118.700 0.274 0.000 2.487 137 N HA 0.308 5.048 4.740 0.000 0.000 0.292 137 N C -0.106 175.517 175.510 0.188 0.000 1.108 137 N CA -0.701 52.463 53.050 0.190 0.000 0.956 137 N CB 0.796 39.342 38.487 0.098 0.000 1.176 137 N HN 0.361 nan 8.380 nan 0.000 0.484 138 N N -0.227 118.498 118.700 0.042 0.000 2.669 138 N HA -0.222 4.518 4.740 0.000 0.000 0.266 138 N C -1.214 174.352 175.510 0.094 0.000 1.024 138 N CA 0.678 53.724 53.050 -0.006 0.000 0.766 138 N CB -1.548 36.944 38.487 0.009 0.000 0.898 138 N HN 0.475 nan 8.380 nan 0.000 0.548 139 F N -1.956 118.035 119.950 0.068 0.000 2.594 139 F HA 0.867 5.394 4.527 0.000 0.000 0.335 139 F C -0.281 175.678 175.800 0.266 0.000 1.058 139 F CA -1.521 56.502 58.000 0.038 0.000 0.981 139 F CB 1.415 40.279 39.000 -0.227 0.000 1.289 139 F HN 0.038 nan 8.300 nan 0.000 0.490 140 Y N 1.462 122.024 120.300 0.438 0.000 2.465 140 Y HA 0.417 4.967 4.550 0.000 0.000 0.323 140 Y C -2.992 173.205 175.900 0.495 0.000 1.191 140 Y CA -2.048 56.316 58.100 0.440 0.000 1.082 140 Y CB 2.238 40.843 38.460 0.241 0.000 1.334 140 Y HN 0.543 nan 8.280 nan 0.000 0.449 141 P HA 0.082 nan 4.420 nan 0.000 0.274 141 P C -0.296 176.942 177.300 -0.103 0.000 1.260 141 P CA -0.052 62.620 63.100 -0.714 0.000 0.793 141 P CB 1.040 32.425 31.700 -0.524 0.000 1.048 142 K N -0.494 119.630 120.400 -0.460 0.000 2.209 142 K HA -0.058 4.263 4.320 0.000 0.000 0.204 142 K C 0.058 176.660 176.600 0.004 0.000 1.048 142 K CA 0.923 56.935 56.287 -0.459 0.000 0.940 142 K CB -0.499 31.260 32.500 -1.235 0.000 0.729 142 K HN 0.257 nan 8.250 nan 0.000 0.451 143 D N 1.582 121.944 120.400 -0.063 0.000 2.417 143 D HA 0.199 4.839 4.640 0.000 0.000 0.250 143 D C -0.250 176.091 176.300 0.067 0.000 1.166 143 D CA 0.478 54.459 54.000 -0.032 0.000 0.881 143 D CB 1.070 41.810 40.800 -0.099 0.000 1.164 143 D HN 0.301 nan 8.370 nan 0.000 0.467 144 I N 1.523 122.137 120.570 0.073 0.000 2.947 144 I HA 0.220 4.391 4.170 0.000 0.000 0.301 144 I C -1.736 174.423 176.117 0.069 0.000 1.453 144 I CA -0.700 60.619 61.300 0.031 0.000 0.984 144 I CB 2.148 40.033 38.000 -0.191 0.000 1.333 144 I HN 0.138 nan 8.210 nan 0.000 0.475 145 N N 3.856 122.569 118.700 0.022 0.000 2.229 145 N HA 0.618 5.358 4.740 0.000 0.000 0.298 145 N C -1.663 173.848 175.510 0.003 0.000 1.114 145 N CA -0.373 52.707 53.050 0.051 0.000 0.776 145 N CB 2.977 41.482 38.487 0.031 0.000 1.501 145 N HN 0.223 nan 8.380 nan 0.000 0.474 146 V N 1.493 121.422 119.914 0.024 0.000 2.555 146 V HA 0.468 4.588 4.120 0.000 0.000 0.302 146 V C -0.141 175.930 176.094 -0.038 0.000 1.038 146 V CA -0.676 61.589 62.300 -0.058 0.000 0.887 146 V CB 2.106 33.890 31.823 -0.066 0.000 0.991 146 V HN 0.566 nan 8.190 nan 0.000 0.434 147 K N 3.238 123.563 120.400 -0.124 0.000 2.471 147 K HA 0.453 4.773 4.320 0.000 0.000 0.252 147 K C -1.893 174.637 176.600 -0.117 0.000 0.938 147 K CA -0.540 55.722 56.287 -0.042 0.000 0.796 147 K CB 1.560 34.046 32.500 -0.024 0.000 1.161 147 K HN 0.607 nan 8.250 nan 0.000 0.425 148 W N 3.114 124.415 121.300 0.001 0.000 2.449 148 W HA 0.445 5.105 4.660 0.000 0.000 0.331 148 W C -0.176 176.320 176.519 -0.039 0.000 1.119 148 W CA -0.427 56.916 57.345 -0.004 0.000 1.240 148 W CB 1.421 30.892 29.460 0.018 0.000 1.251 148 W HN 0.259 nan 8.180 nan 0.000 0.576 149 K N 3.368 123.890 120.400 0.202 0.000 2.482 149 K HA 0.559 4.879 4.320 0.000 0.000 0.251 149 K C -1.241 175.323 176.600 -0.060 0.000 0.936 149 K CA -0.791 55.517 56.287 0.035 0.000 0.791 149 K CB 2.156 34.641 32.500 -0.025 0.000 1.213 149 K HN 0.343 nan 8.250 nan 0.000 0.428 150 I N 2.428 122.877 120.570 -0.202 0.000 2.418 150 I HA 0.147 4.317 4.170 0.000 0.000 0.287 150 I C -0.567 175.317 176.117 -0.388 0.000 1.008 150 I CA -0.605 60.413 61.300 -0.470 0.000 1.104 150 I CB 1.757 39.381 38.000 -0.627 0.000 1.264 150 I HN 0.658 nan 8.210 nan 0.000 0.438 151 D N 5.366 125.560 120.400 -0.343 0.000 2.708 151 D HA -0.198 4.442 4.640 0.000 0.000 0.236 151 D C 1.220 177.439 176.300 -0.135 0.000 1.146 151 D CA 1.685 55.571 54.000 -0.190 0.000 0.662 151 D CB -0.810 39.923 40.800 -0.111 0.000 1.059 151 D HN 1.169 nan 8.370 nan 0.000 0.428 152 G N -1.405 107.317 108.800 -0.129 0.000 2.212 152 G HA2 -0.335 3.625 3.960 0.000 0.000 0.266 152 G HA3 -0.335 3.625 3.960 0.000 0.000 0.266 152 G C 0.408 175.263 174.900 -0.076 0.000 0.978 152 G CA 0.667 45.715 45.100 -0.086 0.000 0.632 152 G HN 0.604 nan 8.290 nan 0.000 0.537 153 S N 0.286 115.926 115.700 -0.100 0.000 2.475 153 S HA 0.519 4.990 4.470 0.000 0.000 0.298 153 S C -0.007 174.554 174.600 -0.065 0.000 1.119 153 S CA -0.575 57.578 58.200 -0.078 0.000 1.085 153 S CB 2.175 65.322 63.200 -0.087 0.000 1.028 153 S HN 0.461 nan 8.310 nan 0.000 0.489 154 E N 1.461 121.644 120.200 -0.028 0.000 2.376 154 E HA 0.129 4.479 4.350 0.000 0.000 0.266 154 E C -0.211 176.394 176.600 0.009 0.000 1.009 154 E CA -0.264 56.141 56.400 0.008 0.000 0.902 154 E CB 0.490 30.201 29.700 0.020 0.000 0.972 154 E HN 0.276 nan 8.360 nan 0.000 0.439 155 R N 2.706 123.235 120.500 0.049 0.000 2.445 155 R HA 0.151 4.491 4.340 0.000 0.000 0.308 155 R C 0.130 176.469 176.300 0.065 0.000 0.961 155 R CA 0.020 56.135 56.100 0.025 0.000 0.862 155 R CB 0.978 31.273 30.300 -0.008 0.000 1.144 155 R HN 0.619 nan 8.270 nan 0.000 0.447 156 Q N 1.628 121.450 119.800 0.037 0.000 2.422 156 Q HA 0.258 4.598 4.340 0.000 0.000 0.255 156 Q C -0.276 175.741 176.000 0.028 0.000 0.864 156 Q CA -0.155 55.680 55.803 0.053 0.000 0.968 156 Q CB 0.475 29.244 28.738 0.050 0.000 1.130 156 Q HN 0.499 nan 8.270 nan 0.000 0.556 157 N N 0.622 119.325 118.700 0.005 0.000 2.530 157 N HA 0.239 4.979 4.740 0.000 0.000 0.277 157 N C 0.785 176.272 175.510 -0.038 0.000 1.168 157 N CA 1.053 54.100 53.050 -0.005 0.000 0.979 157 N CB 1.270 39.757 38.487 -0.000 0.000 1.141 157 N HN 0.377 nan 8.380 nan 0.000 0.459 158 G N -0.592 108.186 108.800 -0.037 0.000 2.176 158 G HA2 -0.242 3.718 3.960 0.000 0.000 0.253 158 G HA3 -0.242 3.718 3.960 0.000 0.000 0.253 158 G C -0.338 174.497 174.900 -0.108 0.000 0.979 158 G CA 0.006 45.065 45.100 -0.068 0.000 0.641 158 G HN 0.456 nan 8.290 nan 0.000 0.530 159 V N 1.807 121.675 119.914 -0.077 0.000 2.370 159 V HA 0.667 4.788 4.120 0.000 0.000 0.279 159 V C 0.555 176.659 176.094 0.018 0.000 1.029 159 V CA -0.473 61.791 62.300 -0.060 0.000 0.870 159 V CB 1.554 33.388 31.823 0.018 0.000 0.984 159 V HN 0.299 nan 8.190 nan 0.000 0.451 160 L N 5.391 126.622 121.223 0.013 0.000 2.346 160 L HA 0.656 4.996 4.340 0.000 0.000 0.276 160 L C -0.444 176.419 176.870 -0.012 0.000 1.006 160 L CA -0.540 54.310 54.840 0.017 0.000 0.817 160 L CB 2.121 44.183 42.059 0.006 0.000 1.272 160 L HN 0.586 nan 8.230 nan 0.000 0.421 161 N N 1.048 119.689 118.700 -0.098 0.000 2.292 161 N HA 0.541 5.281 4.740 0.000 0.000 0.303 161 N C -1.251 173.879 175.510 -0.634 0.000 1.140 161 N CA -0.468 52.349 53.050 -0.387 0.000 0.788 161 N CB 2.388 40.542 38.487 -0.553 0.000 1.361 161 N HN 0.435 nan 8.380 nan 0.000 0.489 162 S N 0.259 115.498 115.700 -0.768 0.000 2.546 162 S HA 0.700 5.170 4.470 0.000 0.000 0.274 162 S C -1.902 172.392 174.600 -0.510 0.000 1.121 162 S CA -0.710 57.216 58.200 -0.457 0.000 0.887 162 S CB 0.876 64.007 63.200 -0.115 0.000 1.094 162 S HN 0.435 nan 8.310 nan 0.000 0.474 163 W N 3.081 124.445 121.300 0.107 0.000 2.839 163 W HA 0.324 4.984 4.660 0.000 0.000 0.334 163 W C 0.270 176.845 176.519 0.092 0.000 1.064 163 W CA -0.851 56.566 57.345 0.121 0.000 1.236 163 W CB 1.510 31.048 29.460 0.130 0.000 1.405 163 W HN 0.801 nan 8.180 nan 0.000 0.478 164 T N -1.226 113.486 114.554 0.264 0.000 2.816 164 T HA 0.218 4.568 4.350 0.000 0.000 0.282 164 T C 0.092 174.916 174.700 0.207 0.000 0.993 164 T CA -0.464 61.731 62.100 0.157 0.000 0.994 164 T CB 1.590 70.483 68.868 0.041 0.000 1.025 164 T HN 0.198 nan 8.240 nan 0.000 0.529 165 D N 0.348 120.824 120.400 0.127 0.000 2.387 165 D HA 0.144 4.785 4.640 0.000 0.000 0.251 165 D C 0.333 176.616 176.300 -0.028 0.000 1.141 165 D CA -0.392 53.693 54.000 0.141 0.000 0.987 165 D CB 0.643 41.499 40.800 0.093 0.000 1.116 165 D HN 0.706 nan 8.370 nan 0.000 0.491 166 Q N 0.872 120.580 119.800 -0.153 0.000 2.304 166 Q HA -0.084 4.256 4.340 0.000 0.000 0.301 166 Q C -0.207 175.598 176.000 -0.325 0.000 1.063 166 Q CA 0.354 55.785 55.803 -0.620 0.000 0.947 166 Q CB 0.521 28.978 28.738 -0.468 0.000 1.201 166 Q HN 0.310 nan 8.270 nan 0.000 0.389 167 D N 1.911 122.099 120.400 -0.354 0.000 2.383 167 D HA -0.034 4.606 4.640 0.000 0.000 0.252 167 D C 0.620 176.822 176.300 -0.163 0.000 1.166 167 D CA 0.321 54.197 54.000 -0.207 0.000 0.879 167 D CB 0.965 41.651 40.800 -0.191 0.000 1.164 167 D HN 0.741 nan 8.370 nan 0.000 0.462 168 S N 3.466 119.104 115.700 -0.103 0.000 2.507 168 S HA -0.126 4.344 4.470 0.000 0.000 0.235 168 S C 1.341 175.896 174.600 -0.075 0.000 0.988 168 S CA 0.707 58.863 58.200 -0.072 0.000 0.944 168 S CB 0.175 63.355 63.200 -0.033 0.000 0.762 168 S HN 0.493 nan 8.310 nan 0.000 0.526 169 K N 1.122 121.472 120.400 -0.084 0.000 2.190 169 K HA 0.061 4.382 4.320 0.000 0.000 0.202 169 K C 1.041 177.587 176.600 -0.090 0.000 1.045 169 K CA 1.170 57.413 56.287 -0.073 0.000 0.976 169 K CB -0.000 32.464 32.500 -0.059 0.000 0.849 169 K HN 0.562 nan 8.250 nan 0.000 0.468 170 D N -1.379 118.954 120.400 -0.112 0.000 2.469 170 D HA 0.098 4.738 4.640 0.000 0.000 0.213 170 D C -0.155 176.045 176.300 -0.167 0.000 1.135 170 D CA -0.131 53.797 54.000 -0.119 0.000 0.834 170 D CB 0.722 41.467 40.800 -0.092 0.000 1.009 170 D HN -0.133 nan 8.370 nan 0.000 0.507 171 S N -0.760 114.818 115.700 -0.204 0.000 3.476 171 S HA -0.193 4.278 4.470 0.000 0.000 0.309 171 S C 0.625 175.064 174.600 -0.268 0.000 1.222 171 S CA 1.136 59.177 58.200 -0.265 0.000 0.922 171 S CB -2.456 60.566 63.200 -0.296 0.000 1.023 171 S HN 0.854 nan 8.310 nan 0.000 0.591 172 T N -1.527 112.875 114.554 -0.254 0.000 2.884 172 T HA 0.757 5.107 4.350 0.000 0.000 0.277 172 T C -0.220 174.166 174.700 -0.524 0.000 0.976 172 T CA -0.576 61.401 62.100 -0.204 0.000 0.956 172 T CB 0.970 69.771 68.868 -0.113 0.000 1.113 172 T HN 0.159 nan 8.240 nan 0.000 0.554 173 Y N -0.960 119.107 120.300 -0.389 0.000 2.587 173 Y HA 0.687 5.237 4.550 0.000 0.000 0.337 173 Y C 0.455 175.834 175.900 -0.868 0.000 1.065 173 Y CA -0.799 56.950 58.100 -0.585 0.000 1.126 173 Y CB 2.640 40.693 38.460 -0.678 0.000 1.279 173 Y HN 0.788 nan 8.280 nan 0.000 0.489 174 S N 1.855 117.364 115.700 -0.318 0.000 2.556 174 S HA 0.682 5.152 4.470 0.000 0.000 0.271 174 S C -1.490 173.226 174.600 0.194 0.000 1.135 174 S CA -0.869 57.288 58.200 -0.072 0.000 0.858 174 S CB 1.902 65.060 63.200 -0.070 0.000 1.114 174 S HN 0.626 nan 8.310 nan 0.000 0.468 175 M N 2.578 122.370 119.600 0.320 0.000 2.433 175 M HA 0.605 5.085 4.480 0.000 0.000 0.290 175 M C -1.467 174.883 176.300 0.083 0.000 1.173 175 M CA -0.386 55.001 55.300 0.146 0.000 0.905 175 M CB 1.962 34.693 32.600 0.219 0.000 1.692 175 M HN 0.711 nan 8.290 nan 0.000 0.462 176 S N 2.257 117.943 115.700 -0.024 0.000 2.482 176 S HA 0.739 5.209 4.470 0.000 0.000 0.303 176 S C -0.997 173.638 174.600 0.058 0.000 1.091 176 S CA -0.622 57.677 58.200 0.165 0.000 1.057 176 S CB 1.911 65.237 63.200 0.210 0.000 1.031 176 S HN 0.697 nan 8.310 nan 0.000 0.485 177 S N 1.888 117.706 115.700 0.196 0.000 2.605 177 S HA 0.671 5.141 4.470 0.000 0.000 0.308 177 S C -1.042 173.808 174.600 0.416 0.000 1.113 177 S CA -0.446 57.908 58.200 0.256 0.000 1.049 177 S CB 1.027 64.407 63.200 0.301 0.000 1.001 177 S HN 0.831 nan 8.310 nan 0.000 0.480 178 T N 5.097 119.790 114.554 0.232 0.000 2.786 178 T HA 0.460 4.810 4.350 0.000 0.000 0.283 178 T C -0.940 173.679 174.700 -0.136 0.000 0.992 178 T CA -0.442 61.711 62.100 0.089 0.000 0.954 178 T CB 1.107 69.994 68.868 0.031 0.000 0.934 178 T HN 0.517 nan 8.240 nan 0.000 0.440 179 L N 3.914 124.875 121.223 -0.436 0.000 2.276 179 L HA 0.554 4.894 4.340 0.000 0.000 0.286 179 L C -0.230 176.439 176.870 -0.336 0.000 1.024 179 L CA 0.113 54.589 54.840 -0.606 0.000 0.826 179 L CB 0.911 42.231 42.059 -1.231 0.000 1.211 179 L HN 0.556 nan 8.230 nan 0.000 0.422 180 T N 6.649 121.078 114.554 -0.208 0.000 2.767 180 T HA 0.649 4.999 4.350 0.000 0.000 0.284 180 T C -0.181 174.461 174.700 -0.096 0.000 0.973 180 T CA -0.210 61.807 62.100 -0.137 0.000 0.996 180 T CB 0.602 69.415 68.868 -0.091 0.000 0.927 180 T HN 0.473 nan 8.240 nan 0.000 0.456 181 L N 2.007 123.186 121.223 -0.074 0.000 2.303 181 L HA 0.634 4.975 4.340 0.000 0.000 0.256 181 L C 0.856 177.730 176.870 0.007 0.000 1.034 181 L CA -1.322 53.517 54.840 -0.002 0.000 0.832 181 L CB 2.231 44.339 42.059 0.082 0.000 1.403 181 L HN 0.628 nan 8.230 nan 0.000 0.419 182 T N -3.295 111.285 114.554 0.044 0.000 2.816 182 T HA 0.167 4.517 4.350 0.000 0.000 0.282 182 T C 0.779 175.528 174.700 0.082 0.000 0.993 182 T CA -0.546 61.578 62.100 0.041 0.000 0.994 182 T CB 1.535 70.427 68.868 0.041 0.000 1.025 182 T HN 0.700 nan 8.240 nan 0.000 0.529 183 K N 0.197 120.638 120.400 0.068 0.000 2.057 183 K HA -0.161 4.159 4.320 0.000 0.000 0.207 183 K C 1.425 178.106 176.600 0.136 0.000 1.049 183 K CA 1.705 58.059 56.287 0.111 0.000 0.931 183 K CB -0.267 32.274 32.500 0.068 0.000 0.714 183 K HN 0.619 nan 8.250 nan 0.000 0.440 184 D N 0.621 121.071 120.400 0.084 0.000 2.097 184 D HA -0.179 4.461 4.640 0.000 0.000 0.197 184 D C 1.871 178.212 176.300 0.068 0.000 0.984 184 D CA 1.164 55.199 54.000 0.058 0.000 0.826 184 D CB -0.193 40.627 40.800 0.033 0.000 0.973 184 D HN 0.315 nan 8.370 nan 0.000 0.460 185 E N 0.533 120.792 120.200 0.099 0.000 2.058 185 E HA -0.237 4.113 4.350 0.000 0.000 0.194 185 E C 2.152 178.888 176.600 0.226 0.000 0.997 185 E CA 1.145 57.626 56.400 0.135 0.000 0.801 185 E CB -0.765 29.018 29.700 0.138 0.000 0.746 185 E HN 0.486 nan 8.360 nan 0.000 0.450 186 Y N 0.818 121.195 120.300 0.128 0.000 2.224 186 Y HA -0.124 4.427 4.550 0.000 0.000 0.289 186 Y C 1.634 177.659 175.900 0.207 0.000 1.146 186 Y CA 1.984 60.195 58.100 0.185 0.000 1.182 186 Y CB 0.101 38.586 38.460 0.041 0.000 0.983 186 Y HN 0.123 nan 8.280 nan 0.000 0.524 187 E N -0.239 119.949 120.200 -0.020 0.000 2.502 187 E HA -0.031 4.319 4.350 0.000 0.000 0.194 187 E C 1.696 178.218 176.600 -0.130 0.000 1.062 187 E CA -0.023 56.298 56.400 -0.132 0.000 0.867 187 E CB 0.110 29.797 29.700 -0.020 0.000 0.888 187 E HN 0.491 nan 8.360 nan 0.000 0.510 188 R N 0.034 120.438 120.500 -0.159 0.000 2.297 188 R HA 0.077 4.417 4.340 0.000 0.000 0.197 188 R C 0.376 176.320 176.300 -0.593 0.000 0.943 188 R CA 0.476 56.366 56.100 -0.350 0.000 1.038 188 R CB 0.285 30.327 30.300 -0.430 0.000 0.957 188 R HN 0.137 nan 8.270 nan 0.000 0.484 189 H N -1.780 117.248 119.070 -0.069 0.000 2.834 189 H HA 0.175 4.731 4.556 0.000 0.000 0.369 189 H C -0.087 175.170 175.328 -0.118 0.000 1.174 189 H CA -0.703 55.267 56.048 -0.131 0.000 1.165 189 H CB 1.820 31.438 29.762 -0.240 0.000 1.820 189 H HN -0.054 nan 8.280 nan 0.000 0.558 190 N N 0.234 118.919 118.700 -0.025 0.000 2.517 190 N HA -0.061 4.679 4.740 0.000 0.000 0.202 190 N C -0.046 175.433 175.510 -0.051 0.000 1.042 190 N CA 0.196 53.235 53.050 -0.018 0.000 0.952 190 N CB 0.495 38.968 38.487 -0.024 0.000 1.211 190 N HN 0.483 nan 8.380 nan 0.000 0.458 191 S N -0.004 115.580 115.700 -0.194 0.000 2.475 191 S HA 0.349 4.819 4.470 0.000 0.000 0.281 191 S C -1.213 173.097 174.600 -0.484 0.000 1.198 191 S CA -0.647 57.411 58.200 -0.236 0.000 1.063 191 S CB 0.616 63.719 63.200 -0.160 0.000 0.972 191 S HN 0.208 nan 8.310 nan 0.000 0.486 192 Y N 1.297 121.335 120.300 -0.436 0.000 2.341 192 Y HA 0.527 5.077 4.550 0.000 0.000 0.338 192 Y C 0.445 176.199 175.900 -0.242 0.000 0.965 192 Y CA -0.566 57.325 58.100 -0.348 0.000 1.108 192 Y CB 2.409 40.532 38.460 -0.562 0.000 1.180 192 Y HN 0.702 nan 8.280 nan 0.000 0.458 193 T N 2.560 117.138 114.554 0.041 0.000 2.886 193 T HA 0.320 4.670 4.350 0.000 0.000 0.292 193 T C -1.318 173.305 174.700 -0.129 0.000 1.012 193 T CA -0.570 61.512 62.100 -0.031 0.000 0.982 193 T CB 1.191 70.018 68.868 -0.068 0.000 1.018 193 T HN 0.718 nan 8.240 nan 0.000 0.451 194 c N 3.940 122.356 118.600 -0.307 0.000 2.298 194 c HA 0.609 5.179 4.570 0.000 0.000 0.323 194 c C -0.420 173.455 174.090 -0.360 0.000 1.284 194 c CA -0.394 55.559 56.329 -0.626 0.000 1.577 194 c CB -0.678 41.398 42.510 -0.722 0.000 2.249 194 c HN 0.921 nan 8.230 nan 0.000 0.497 195 E N 4.045 124.047 120.200 -0.330 0.000 2.199 195 E HA 0.602 4.952 4.350 0.000 0.000 0.265 195 E C -0.720 175.773 176.600 -0.178 0.000 0.882 195 E CA -0.327 55.955 56.400 -0.196 0.000 0.759 195 E CB 1.952 31.573 29.700 -0.131 0.000 1.148 195 E HN 0.819 nan 8.360 nan 0.000 0.412 196 A N 2.453 125.185 122.820 -0.146 0.000 2.312 196 A HA 0.618 4.938 4.320 0.000 0.000 0.328 196 A C -0.307 177.228 177.584 -0.082 0.000 1.158 196 A CA -0.490 51.468 52.037 -0.132 0.000 0.821 196 A CB 1.243 20.140 19.000 -0.171 0.000 1.170 196 A HN 0.478 nan 8.150 nan 0.000 0.490 197 T N 2.688 117.207 114.554 -0.059 0.000 2.791 197 T HA 0.513 4.863 4.350 0.000 0.000 0.288 197 T C -0.740 173.965 174.700 0.009 0.000 0.999 197 T CA -0.098 61.987 62.100 -0.025 0.000 0.952 197 T CB 0.127 68.979 68.868 -0.026 0.000 0.938 197 T HN 0.706 nan 8.240 nan 0.000 0.444 198 H N 2.092 121.099 119.070 -0.104 0.000 2.928 198 H HA 0.300 4.856 4.556 0.000 0.000 0.371 198 H C 0.721 176.016 175.328 -0.054 0.000 1.186 198 H CA -0.787 55.196 56.048 -0.108 0.000 1.134 198 H CB 1.987 31.658 29.762 -0.152 0.000 1.824 198 H HN 0.606 nan 8.280 nan 0.000 0.554 199 K N 0.214 120.276 120.400 -0.562 0.000 2.362 199 K HA -0.069 4.252 4.320 0.000 0.000 0.200 199 K C 0.970 177.501 176.600 -0.114 0.000 1.046 199 K CA 1.737 57.848 56.287 -0.292 0.000 0.952 199 K CB -0.134 32.181 32.500 -0.308 0.000 0.753 199 K HN 0.473 nan 8.250 nan 0.000 0.466 200 T N -2.013 112.557 114.554 0.026 0.000 3.163 200 T HA 0.010 4.361 4.350 0.000 0.000 0.260 200 T C 0.576 175.329 174.700 0.089 0.000 1.156 200 T CA 0.097 62.285 62.100 0.148 0.000 1.072 200 T CB 0.042 69.098 68.868 0.313 0.000 0.937 200 T HN 0.173 nan 8.240 nan 0.000 0.528 201 S N 0.224 115.957 115.700 0.055 0.000 2.535 201 S HA 0.428 4.898 4.470 0.000 0.000 0.272 201 S C 0.668 175.272 174.600 0.007 0.000 1.149 201 S CA -0.242 57.976 58.200 0.030 0.000 0.888 201 S CB 1.519 64.739 63.200 0.033 0.000 1.110 201 S HN 0.352 nan 8.310 nan 0.000 0.463 202 T N 0.515 115.069 114.554 0.001 0.000 3.129 202 T HA 0.305 4.655 4.350 0.000 0.000 0.251 202 T C 0.560 175.255 174.700 -0.008 0.000 1.117 202 T CA 0.006 62.101 62.100 -0.007 0.000 1.034 202 T CB -0.111 68.753 68.868 -0.007 0.000 0.968 202 T HN 0.321 nan 8.240 nan 0.000 0.526 203 S N 2.119 117.816 115.700 -0.006 0.000 2.607 203 S HA 0.620 5.091 4.470 0.000 0.000 0.303 203 S C -2.739 171.852 174.600 -0.015 0.000 1.086 203 S CA -1.289 56.904 58.200 -0.011 0.000 0.995 203 S CB 1.616 64.810 63.200 -0.009 0.000 1.084 203 S HN 0.109 nan 8.310 nan 0.000 0.507 204 P HA 0.300 nan 4.420 nan 0.000 0.271 204 P C -1.037 176.241 177.300 -0.037 0.000 1.218 204 P CA -0.127 62.951 63.100 -0.036 0.000 0.780 204 P CB 0.274 31.947 31.700 -0.044 0.000 0.901 205 I N 2.766 123.307 120.570 -0.049 0.000 2.328 205 I HA 0.300 4.470 4.170 0.000 0.000 0.287 205 I C 0.429 176.502 176.117 -0.073 0.000 1.012 205 I CA -0.758 60.512 61.300 -0.050 0.000 1.195 205 I CB 0.948 38.918 38.000 -0.050 0.000 1.350 205 I HN 0.107 nan 8.210 nan 0.000 0.464 206 V N 3.712 123.587 119.914 -0.065 0.000 3.113 206 V HA 0.803 4.923 4.120 0.000 0.000 0.316 206 V C -0.778 175.273 176.094 -0.072 0.000 1.125 206 V CA -0.663 61.587 62.300 -0.083 0.000 1.026 206 V CB 2.325 34.103 31.823 -0.076 0.000 1.080 206 V HN 0.651 nan 8.190 nan 0.000 0.444 207 K N 1.061 121.410 120.400 -0.086 0.000 2.561 207 K HA 0.766 5.086 4.320 0.000 0.000 0.254 207 K C -0.870 175.708 176.600 -0.037 0.000 0.942 207 K CA 0.446 56.697 56.287 -0.060 0.000 0.818 207 K CB 2.148 34.598 32.500 -0.084 0.000 1.306 207 K HN 1.455 nan 8.250 nan 0.000 0.435 208 S N 1.291 117.003 115.700 0.019 0.000 2.705 208 S HA 0.915 5.385 4.470 0.000 0.000 0.280 208 S C -1.274 173.435 174.600 0.182 0.000 1.174 208 S CA -0.870 57.360 58.200 0.051 0.000 0.823 208 S CB 1.247 64.431 63.200 -0.026 0.000 1.162 208 S HN 0.652 nan 8.310 nan 0.000 0.487 209 F N -1.206 118.799 119.950 0.092 0.000 2.719 209 F HA 0.686 5.213 4.527 0.000 0.000 0.309 209 F C -1.859 174.032 175.800 0.150 0.000 1.138 209 F CA -1.001 57.055 58.000 0.093 0.000 0.943 209 F CB 0.864 39.910 39.000 0.078 0.000 1.304 209 F HN 0.536 nan 8.300 nan 0.000 0.445 210 N N 2.053 120.932 118.700 0.299 0.000 2.400 210 N HA 0.298 5.038 4.740 0.000 0.000 0.288 210 N C 0.565 176.304 175.510 0.382 0.000 1.024 210 N CA -0.671 52.496 53.050 0.195 0.000 0.894 210 N CB 2.396 40.951 38.487 0.113 0.000 1.173 210 N HN 0.886 nan 8.380 nan 0.000 0.487 211 R N 1.529 122.232 120.500 0.339 0.000 2.211 211 R HA -0.149 4.191 4.340 0.000 0.000 0.240 211 R C -0.003 176.414 176.300 0.195 0.000 1.144 211 R CA 1.153 57.451 56.100 0.330 0.000 0.992 211 R CB -0.009 30.351 30.300 0.100 0.000 0.869 211 R HN 0.482 nan 8.270 nan 0.000 0.462 212 N N 1.059 119.846 118.700 0.144 0.000 2.801 212 N HA 0.115 4.856 4.740 0.000 0.000 0.235 212 N C -1.573 173.995 175.510 0.096 0.000 1.069 212 N CA -0.201 52.905 53.050 0.093 0.000 0.946 212 N CB 0.578 39.098 38.487 0.056 0.000 1.212 212 N HN 0.229 nan 8.380 nan 0.000 0.509 213 E N 0.000 120.258 120.200 0.096 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.448 56.400 0.080 0.000 0.976 213 E CB 0.000 29.759 29.700 0.098 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440