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 1ooc_1_B DATA FIRST_RESID 1 DATA SEQUENCE AELVSDKALE SAPTVGWASQ NGFTTGGAAA TSDNIYIVTN ISEFTSALSA DATA SEQUENCE GAEAKIIQIK GTIDISGGTP YTDFADQKAR SQINIPANTT VIGLGTDAKF DATA SEQUENCE INGSLIIDGT DGTNNVIIRN VYIQTPIDVE PHYEKGDGWN AEWDAMNITN DATA SEQUENCE GAHHVWIDHV TISDGNFTDD MYTTKDGETY VQHDGALDIK RGSDYVTISN DATA SEQUENCE SLIDQHDKTM LIGHSDSNGS QDKGKLHVTL FNNVFNRVTE RAPRVRYGSI DATA SEQUENCE HSFNNVFKGD AKDPVYRYQY SFGIGTSGSV LSEGNSFTIA NLSASKAcKV DATA SEQUENCE VKKFNGSIFS DNGSVLNGSA VDLSGcGFSA YTSKIPYIYD VQPMTTELAQ DATA SEQUENCE SITDNAGSGK L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.538 177.584 -0.076 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.091 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 2 E N 0.059 120.234 120.200 -0.042 0.000 2.280 2 E HA 0.602 4.951 4.350 -0.003 0.000 0.261 2 E C -1.201 175.388 176.600 -0.020 0.000 1.088 2 E CA -0.631 55.751 56.400 -0.030 0.000 0.915 2 E CB 1.287 30.975 29.700 -0.019 0.000 1.141 2 E HN 0.655 nan 8.360 nan 0.000 0.433 3 L N 2.147 123.362 121.223 -0.013 0.000 2.265 3 L HA 0.155 4.494 4.340 -0.003 0.000 0.289 3 L C 0.193 177.062 176.870 -0.002 0.000 1.033 3 L CA -0.143 54.695 54.840 -0.002 0.000 0.814 3 L CB 1.468 43.528 42.059 0.001 0.000 1.203 3 L HN 0.576 nan 8.230 nan 0.000 0.423 4 V N 1.636 121.549 119.914 -0.000 0.000 2.690 4 V HA 0.107 4.225 4.120 -0.003 0.000 0.240 4 V C 0.952 177.042 176.094 -0.007 0.000 1.078 4 V CA 0.851 63.148 62.300 -0.006 0.000 1.102 4 V CB 0.048 31.865 31.823 -0.009 0.000 0.800 4 V HN 0.851 nan 8.190 nan 0.000 0.479 5 S N 0.545 116.242 115.700 -0.005 0.000 2.455 5 S HA 0.123 4.592 4.470 -0.003 0.000 0.278 5 S C 0.531 175.132 174.600 0.002 0.000 1.216 5 S CA -0.315 57.879 58.200 -0.009 0.000 1.055 5 S CB 0.830 64.023 63.200 -0.012 0.000 0.939 5 S HN 0.347 nan 8.310 nan 0.000 0.494 6 D N 2.608 123.008 120.400 0.000 0.000 2.277 6 D HA 0.013 4.651 4.640 -0.003 0.000 0.208 6 D C 1.270 177.582 176.300 0.021 0.000 0.962 6 D CA 0.830 54.836 54.000 0.010 0.000 0.865 6 D CB 0.148 40.951 40.800 0.006 0.000 0.939 6 D HN 0.677 nan 8.370 nan 0.000 0.510 7 K N 0.258 120.669 120.400 0.018 0.000 2.487 7 K HA 0.148 4.466 4.320 -0.003 0.000 0.192 7 K C 1.756 178.390 176.600 0.057 0.000 1.027 7 K CA 0.137 56.447 56.287 0.038 0.000 1.054 7 K CB 0.443 32.956 32.500 0.023 0.000 0.824 7 K HN -0.039 nan 8.250 nan 0.000 0.510 8 A N 1.378 124.224 122.820 0.043 0.000 2.024 8 A HA -0.116 4.203 4.320 -0.003 0.000 0.220 8 A C 1.842 179.475 177.584 0.082 0.000 1.164 8 A CA 1.025 53.096 52.037 0.057 0.000 0.643 8 A CB -0.264 18.764 19.000 0.046 0.000 0.806 8 A HN 0.168 nan 8.150 nan 0.000 0.451 9 L N 0.087 121.355 121.223 0.075 0.000 2.599 9 L HA 0.070 4.409 4.340 -0.003 0.000 0.230 9 L C 0.537 177.468 176.870 0.102 0.000 1.141 9 L CA 0.578 55.466 54.840 0.081 0.000 0.877 9 L CB -1.086 41.008 42.059 0.058 0.000 1.009 9 L HN 0.520 nan 8.230 nan 0.000 0.447 10 E N 0.427 120.707 120.200 0.133 0.000 2.392 10 E HA 0.138 4.487 4.350 -0.003 0.000 0.256 10 E C 0.289 177.013 176.600 0.206 0.000 1.145 10 E CA -0.075 56.422 56.400 0.161 0.000 0.929 10 E CB 0.842 30.673 29.700 0.218 0.000 0.998 10 E HN 0.150 nan 8.360 nan 0.000 0.442 11 S N -0.237 115.521 115.700 0.096 0.000 2.638 11 S HA 0.679 5.147 4.470 -0.003 0.000 0.302 11 S C -0.244 174.127 174.600 -0.383 0.000 1.096 11 S CA -1.087 57.114 58.200 0.002 0.000 0.953 11 S CB 1.631 64.804 63.200 -0.044 0.000 1.107 11 S HN 0.642 nan 8.310 nan 0.000 0.503 12 A N 2.340 124.746 122.820 -0.690 0.000 2.555 12 A HA 0.471 4.790 4.320 -0.003 0.000 0.233 12 A C -1.868 175.187 177.584 -0.881 0.000 1.060 12 A CA -0.791 50.328 52.037 -1.531 0.000 0.759 12 A CB -0.970 17.377 19.000 -1.088 0.000 0.995 12 A HN 0.735 nan 8.150 nan 0.000 0.506 13 P HA 0.062 nan 4.420 nan 0.000 0.272 13 P C 1.046 178.141 177.300 -0.341 0.000 1.230 13 P CA 0.480 63.358 63.100 -0.370 0.000 0.788 13 P CB 0.386 32.006 31.700 -0.134 0.000 0.949 14 T N -1.435 112.959 114.554 -0.268 0.000 2.778 14 T HA -0.073 4.275 4.350 -0.003 0.000 0.269 14 T C 0.973 175.542 174.700 -0.217 0.000 1.050 14 T CA 0.811 62.770 62.100 -0.235 0.000 1.137 14 T CB -0.991 67.797 68.868 -0.133 0.000 0.860 14 T HN 0.202 nan 8.240 nan 0.000 0.468 15 V N 2.312 122.103 119.914 -0.205 0.000 2.555 15 V HA 0.609 4.728 4.120 -0.003 0.000 0.286 15 V C 1.090 176.872 176.094 -0.519 0.000 1.044 15 V CA 0.130 62.252 62.300 -0.295 0.000 1.026 15 V CB -0.239 31.475 31.823 -0.182 0.000 0.981 15 V HN 1.052 nan 8.190 nan 0.000 0.480 16 G N 3.718 111.624 108.800 -1.491 0.000 2.570 16 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.686 16 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.686 16 G C -0.514 173.909 174.900 -0.796 0.000 1.257 16 G CA -0.220 44.302 45.100 -0.963 0.000 0.846 16 G HN 0.676 nan 8.290 nan 0.000 0.627 17 W N 0.626 121.873 121.300 -0.089 0.000 2.584 17 W HA 0.300 4.958 4.660 -0.003 0.000 0.264 17 W C 2.639 179.239 176.519 0.134 0.000 1.264 17 W CA 1.254 58.682 57.345 0.138 0.000 1.306 17 W CB 0.089 29.675 29.460 0.209 0.000 1.110 17 W HN 0.966 nan 8.180 nan 0.000 0.606 18 A N -0.661 122.297 122.820 0.230 0.000 2.248 18 A HA -0.040 4.279 4.320 -0.003 0.000 0.210 18 A C 1.614 179.303 177.584 0.175 0.000 1.174 18 A CA 1.484 53.621 52.037 0.167 0.000 0.750 18 A CB -0.410 18.668 19.000 0.130 0.000 0.780 18 A HN 0.112 nan 8.150 nan 0.000 0.478 19 S N -0.525 115.243 115.700 0.114 0.000 2.603 19 S HA 0.161 4.629 4.470 -0.003 0.000 0.232 19 S C 0.207 174.986 174.600 0.298 0.000 1.016 19 S CA -0.368 57.911 58.200 0.131 0.000 0.976 19 S CB 0.260 63.364 63.200 -0.159 0.000 0.921 19 S HN 0.510 nan 8.310 nan 0.000 0.516 20 Q N 2.069 122.067 119.800 0.331 0.000 2.230 20 Q HA 0.339 4.677 4.340 -0.003 0.000 0.253 20 Q C -0.050 176.121 176.000 0.285 0.000 0.919 20 Q CA -0.167 55.851 55.803 0.359 0.000 0.908 20 Q CB 0.785 29.823 28.738 0.501 0.000 1.245 20 Q HN 0.266 nan 8.270 nan 0.000 0.437 21 N N 0.604 119.407 118.700 0.170 0.000 2.727 21 N HA -0.197 4.542 4.740 -0.003 0.000 0.251 21 N C -0.511 174.967 175.510 -0.054 0.000 1.040 21 N CA 1.399 54.444 53.050 -0.007 0.000 0.712 21 N CB -0.907 37.486 38.487 -0.156 0.000 0.912 21 N HN 1.027 nan 8.380 nan 0.000 0.545 22 G N -1.171 107.625 108.800 -0.006 0.000 2.484 22 G HA2 0.167 4.125 3.960 -0.003 0.000 0.685 22 G HA3 0.167 4.125 3.960 -0.003 0.000 0.685 22 G C -1.032 174.007 174.900 0.231 0.000 1.294 22 G CA -0.582 44.419 45.100 -0.166 0.000 0.879 22 G HN 0.240 nan 8.290 nan 0.000 0.646 23 F N 0.404 120.302 119.950 -0.086 0.000 2.425 23 F HA 0.699 5.225 4.527 -0.001 0.000 0.331 23 F C 1.109 176.933 175.800 0.039 0.000 1.085 23 F CA -1.203 56.803 58.000 0.009 0.000 1.028 23 F CB 2.146 41.137 39.000 -0.014 0.000 1.177 23 F HN 0.352 nan 8.300 nan 0.000 0.487 24 T N 1.248 115.969 114.554 0.278 0.000 2.781 24 T HA 0.318 4.667 4.350 -0.003 0.000 0.305 24 T C 0.832 175.632 174.700 0.167 0.000 1.001 24 T CA -0.318 61.923 62.100 0.235 0.000 0.950 24 T CB 0.423 69.449 68.868 0.263 0.000 0.955 24 T HN 0.704 nan 8.240 nan 0.000 0.471 25 T N -0.215 114.439 114.554 0.166 0.000 3.003 25 T HA 0.493 4.841 4.350 -0.003 0.000 0.261 25 T C 1.378 176.170 174.700 0.152 0.000 1.003 25 T CA 0.041 62.229 62.100 0.147 0.000 0.917 25 T CB 0.065 69.010 68.868 0.129 0.000 1.084 25 T HN 0.861 nan 8.240 nan 0.000 0.522 26 G N 1.335 110.228 108.800 0.155 0.000 2.564 26 G HA2 -0.092 3.867 3.960 -0.003 0.000 0.273 26 G HA3 -0.092 3.867 3.960 -0.003 0.000 0.273 26 G C 0.743 175.707 174.900 0.107 0.000 1.242 26 G CA -0.146 45.036 45.100 0.137 0.000 0.951 26 G HN 1.082 nan 8.290 nan 0.000 0.564 27 G N 0.018 108.881 108.800 0.105 0.000 3.440 27 G HA2 0.573 4.531 3.960 -0.003 0.000 0.263 27 G HA3 0.573 4.531 3.960 -0.003 0.000 0.263 27 G C 1.511 176.463 174.900 0.087 0.000 1.236 27 G CA 1.612 46.768 45.100 0.094 0.000 0.927 27 G HN 1.727 nan 8.290 nan 0.000 0.530 28 A N 0.984 123.858 122.820 0.090 0.000 1.917 28 A HA 0.105 4.423 4.320 -0.003 0.000 0.219 28 A C 2.505 180.126 177.584 0.061 0.000 1.182 28 A CA 1.944 54.029 52.037 0.079 0.000 0.633 28 A CB -0.367 18.685 19.000 0.087 0.000 0.819 28 A HN 0.840 nan 8.150 nan 0.000 0.448 29 A N -0.690 122.165 122.820 0.058 0.000 2.261 29 A HA 0.557 4.876 4.320 -0.003 0.000 0.208 29 A C 1.123 178.730 177.584 0.039 0.000 1.223 29 A CA 0.582 52.646 52.037 0.045 0.000 0.833 29 A CB -1.205 17.820 19.000 0.041 0.000 0.830 29 A HN 1.041 nan 8.150 nan 0.000 0.483 30 A N 0.783 123.631 122.820 0.046 0.000 2.498 30 A HA 0.454 4.772 4.320 -0.003 0.000 0.239 30 A C 1.007 178.601 177.584 0.017 0.000 1.068 30 A CA 0.549 52.611 52.037 0.042 0.000 0.766 30 A CB -0.277 18.758 19.000 0.059 0.000 1.003 30 A HN 0.845 nan 8.150 nan 0.000 0.497 31 T N -0.223 114.334 114.554 0.006 0.000 2.882 31 T HA 0.330 4.678 4.350 -0.003 0.000 0.287 31 T C 1.405 176.076 174.700 -0.049 0.000 1.014 31 T CA 0.108 62.199 62.100 -0.014 0.000 1.049 31 T CB 0.893 69.755 68.868 -0.011 0.000 1.001 31 T HN 1.392 nan 8.240 nan 0.000 0.525 32 S N 0.773 116.441 115.700 -0.054 0.000 2.420 32 S HA -0.194 4.274 4.470 -0.003 0.000 0.237 32 S C 1.014 175.525 174.600 -0.148 0.000 1.023 32 S CA 1.566 59.716 58.200 -0.083 0.000 0.991 32 S CB -0.831 62.334 63.200 -0.059 0.000 0.792 32 S HN 0.846 nan 8.310 nan 0.000 0.488 33 D N 1.331 121.651 120.400 -0.134 0.000 2.355 33 D HA 0.141 4.779 4.640 -0.003 0.000 0.218 33 D C 0.876 176.983 176.300 -0.322 0.000 1.004 33 D CA 0.458 54.349 54.000 -0.182 0.000 0.880 33 D CB -0.279 40.474 40.800 -0.079 0.000 0.911 33 D HN 0.613 nan 8.370 nan 0.000 0.528 34 N N -0.060 118.477 118.700 -0.271 0.000 2.275 34 N HA 0.244 4.982 4.740 -0.003 0.000 0.236 34 N C -0.637 174.710 175.510 -0.272 0.000 1.154 34 N CA -0.079 52.847 53.050 -0.206 0.000 0.866 34 N CB 1.053 39.586 38.487 0.075 0.000 1.093 34 N HN 0.037 nan 8.380 nan 0.000 0.515 35 I N 1.745 122.018 120.570 -0.494 0.000 2.390 35 I HA 0.283 4.452 4.170 -0.003 0.000 0.283 35 I C -0.914 174.967 176.117 -0.392 0.000 1.016 35 I CA -0.623 60.535 61.300 -0.237 0.000 1.151 35 I CB 0.303 38.230 38.000 -0.121 0.000 1.293 35 I HN -0.028 nan 8.210 nan 0.000 0.458 36 Y N 6.001 126.327 120.300 0.043 0.000 2.596 36 Y HA 0.668 5.216 4.550 -0.003 0.000 0.326 36 Y C 0.216 176.144 175.900 0.046 0.000 1.167 36 Y CA -1.214 56.914 58.100 0.047 0.000 1.246 36 Y CB 1.345 39.844 38.460 0.065 0.000 1.347 36 Y HN 0.239 nan 8.280 nan 0.000 0.515 37 I N 2.264 122.966 120.570 0.220 0.000 2.649 37 I HA 0.206 4.375 4.170 -0.003 0.000 0.275 37 I C -1.056 175.131 176.117 0.116 0.000 1.180 37 I CA -0.682 60.692 61.300 0.122 0.000 1.049 37 I CB 1.000 39.036 38.000 0.061 0.000 1.234 37 I HN 0.382 nan 8.210 nan 0.000 0.506 38 V N 1.893 121.882 119.914 0.125 0.000 2.785 38 V HA 0.620 4.738 4.120 -0.003 0.000 0.300 38 V C 0.888 176.991 176.094 0.015 0.000 1.062 38 V CA 0.479 62.840 62.300 0.102 0.000 1.029 38 V CB 1.408 33.342 31.823 0.184 0.000 1.024 38 V HN 0.812 nan 8.190 nan 0.000 0.477 39 T N -1.124 113.435 114.554 0.008 0.000 3.087 39 T HA 0.330 4.678 4.350 -0.003 0.000 0.283 39 T C 0.139 174.817 174.700 -0.037 0.000 0.956 39 T CA 0.281 62.358 62.100 -0.038 0.000 0.894 39 T CB -0.790 68.063 68.868 -0.025 0.000 1.160 39 T HN 1.192 nan 8.240 nan 0.000 0.532 40 N N -0.581 118.121 118.700 0.004 0.000 2.927 40 N HA 0.406 5.144 4.740 -0.003 0.000 0.248 40 N C 0.248 175.813 175.510 0.093 0.000 1.443 40 N CA -0.903 52.160 53.050 0.021 0.000 0.870 40 N CB 0.508 39.006 38.487 0.018 0.000 1.444 40 N HN -0.130 nan 8.380 nan 0.000 0.519 41 I N 0.568 121.202 120.570 0.106 0.000 2.264 41 I HA -0.196 3.973 4.170 -0.003 0.000 0.248 41 I C 1.446 177.660 176.117 0.161 0.000 1.111 41 I CA 1.789 63.198 61.300 0.182 0.000 1.382 41 I CB -0.827 37.253 38.000 0.133 0.000 1.060 41 I HN 0.641 nan 8.210 nan 0.000 0.418 42 S N 0.319 116.074 115.700 0.091 0.000 2.351 42 S HA -0.246 4.223 4.470 -0.003 0.000 0.220 42 S C 1.892 176.529 174.600 0.063 0.000 1.035 42 S CA 1.716 59.950 58.200 0.057 0.000 1.031 42 S CB -0.638 62.583 63.200 0.036 0.000 0.928 42 S HN 0.562 nan 8.310 nan 0.000 0.433 43 E N 0.320 120.570 120.200 0.084 0.000 2.070 43 E HA -0.165 4.183 4.350 -0.003 0.000 0.197 43 E C 1.836 178.505 176.600 0.115 0.000 1.004 43 E CA 1.197 57.650 56.400 0.088 0.000 0.805 43 E CB -0.277 29.483 29.700 0.101 0.000 0.744 43 E HN 0.404 nan 8.360 nan 0.000 0.451 44 F N 1.687 121.633 119.950 -0.006 0.000 2.043 44 F HA -0.276 4.251 4.527 -0.001 0.000 0.297 44 F C 2.688 178.452 175.800 -0.061 0.000 1.121 44 F CA 2.152 60.149 58.000 -0.005 0.000 1.199 44 F CB -1.065 37.981 39.000 0.077 0.000 0.968 44 F HN 0.053 nan 8.300 nan 0.000 0.478 45 T N -3.113 111.347 114.554 -0.156 0.000 2.904 45 T HA -0.146 4.202 4.350 -0.003 0.000 0.267 45 T C 2.325 176.890 174.700 -0.225 0.000 1.059 45 T CA 1.373 63.300 62.100 -0.288 0.000 1.137 45 T CB -0.957 67.820 68.868 -0.152 0.000 0.879 45 T HN 0.284 nan 8.240 nan 0.000 0.467 46 S N 1.372 116.992 115.700 -0.134 0.000 2.370 46 S HA -0.051 4.417 4.470 -0.003 0.000 0.226 46 S C 2.399 176.869 174.600 -0.216 0.000 1.033 46 S CA 1.471 59.601 58.200 -0.116 0.000 1.011 46 S CB -0.984 62.190 63.200 -0.044 0.000 0.852 46 S HN 0.776 nan 8.310 nan 0.000 0.457 47 A N 1.508 124.118 122.820 -0.350 0.000 1.841 47 A HA 0.092 4.411 4.320 -0.003 0.000 0.214 47 A C 2.123 179.366 177.584 -0.568 0.000 1.195 47 A CA 1.427 53.000 52.037 -0.774 0.000 0.611 47 A CB -1.058 17.355 19.000 -0.977 0.000 0.835 47 A HN 0.552 nan 8.150 nan 0.000 0.443 48 L N 1.228 122.166 121.223 -0.475 0.000 2.283 48 L HA -0.237 4.101 4.340 -0.003 0.000 0.217 48 L C 2.504 179.220 176.870 -0.256 0.000 1.104 48 L CA 1.394 56.001 54.840 -0.389 0.000 0.772 48 L CB -0.601 41.142 42.059 -0.526 0.000 0.899 48 L HN 0.609 nan 8.230 nan 0.000 0.439 49 S N -0.748 114.818 115.700 -0.224 0.000 2.603 49 S HA 0.047 4.516 4.470 -0.003 0.000 0.229 49 S C 1.845 176.390 174.600 -0.092 0.000 0.972 49 S CA 0.441 58.558 58.200 -0.138 0.000 0.935 49 S CB -0.127 63.008 63.200 -0.109 0.000 0.769 49 S HN 0.356 nan 8.310 nan 0.000 0.536 50 A N 1.287 124.049 122.820 -0.098 0.000 2.209 50 A HA 0.477 4.795 4.320 -0.003 0.000 0.212 50 A C 1.833 179.404 177.584 -0.022 0.000 1.158 50 A CA 0.695 52.719 52.037 -0.021 0.000 0.742 50 A CB -1.494 17.529 19.000 0.039 0.000 0.790 50 A HN 1.181 nan 8.150 nan 0.000 0.472 51 G N -0.425 108.342 108.800 -0.055 0.000 2.651 51 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.315 51 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.315 51 G C 1.351 176.236 174.900 -0.025 0.000 1.258 51 G CA 1.240 46.313 45.100 -0.046 0.000 1.002 51 G HN 1.550 nan 8.290 nan 0.000 0.551 52 A N 0.545 123.356 122.820 -0.014 0.000 2.248 52 A HA 0.346 4.665 4.320 -0.003 0.000 0.210 52 A C 1.073 178.664 177.584 0.011 0.000 1.174 52 A CA 1.752 53.788 52.037 -0.003 0.000 0.750 52 A CB -0.304 18.694 19.000 -0.003 0.000 0.780 52 A HN 0.614 nan 8.150 nan 0.000 0.478 53 E N 0.256 120.467 120.200 0.018 0.000 2.354 53 E HA 0.439 4.788 4.350 -0.003 0.000 0.269 53 E C 0.287 176.918 176.600 0.050 0.000 1.036 53 E CA -0.254 56.167 56.400 0.035 0.000 0.876 53 E CB 0.899 30.627 29.700 0.046 0.000 1.009 53 E HN 0.410 nan 8.360 nan 0.000 0.416 54 A N 4.411 127.262 122.820 0.052 0.000 2.566 54 A HA 0.051 4.369 4.320 -0.003 0.000 0.245 54 A C -0.032 177.608 177.584 0.092 0.000 1.056 54 A CA 0.523 52.599 52.037 0.064 0.000 0.757 54 A CB -0.106 18.927 19.000 0.055 0.000 0.979 54 A HN 0.602 nan 8.150 nan 0.000 0.508 55 K N 2.128 122.596 120.400 0.112 0.000 2.527 55 K HA 0.696 5.014 4.320 -0.003 0.000 0.260 55 K C -1.753 174.950 176.600 0.171 0.000 0.937 55 K CA -0.731 55.664 56.287 0.179 0.000 0.826 55 K CB 1.618 34.248 32.500 0.217 0.000 1.359 55 K HN 0.417 nan 8.250 nan 0.000 0.434 56 I N 4.102 124.796 120.570 0.206 0.000 2.437 56 I HA 0.310 4.478 4.170 -0.003 0.000 0.279 56 I C -0.684 175.582 176.117 0.248 0.000 1.028 56 I CA -0.832 60.572 61.300 0.174 0.000 1.142 56 I CB 1.253 39.320 38.000 0.110 0.000 1.266 56 I HN 0.502 nan 8.210 nan 0.000 0.461 57 I N 6.243 126.958 120.570 0.240 0.000 2.304 57 I HA 0.234 4.402 4.170 -0.003 0.000 0.291 57 I C -0.042 176.191 176.117 0.194 0.000 1.018 57 I CA -0.385 61.078 61.300 0.271 0.000 1.260 57 I CB 0.970 39.139 38.000 0.282 0.000 1.390 57 I HN 0.490 nan 8.210 nan 0.000 0.475 58 Q N 6.222 126.117 119.800 0.158 0.000 2.331 58 Q HA 0.432 4.770 4.340 -0.003 0.000 0.257 58 Q C -0.718 175.299 176.000 0.029 0.000 0.957 58 Q CA -0.647 55.202 55.803 0.076 0.000 0.923 58 Q CB 1.915 30.686 28.738 0.054 0.000 1.212 58 Q HN 0.467 nan 8.270 nan 0.000 0.443 59 I N 3.239 123.784 120.570 -0.042 0.000 2.352 59 I HA 0.191 4.359 4.170 -0.003 0.000 0.290 59 I C 0.178 176.200 176.117 -0.159 0.000 1.036 59 I CA -0.184 61.018 61.300 -0.163 0.000 1.336 59 I CB 0.526 38.325 38.000 -0.335 0.000 1.407 59 I HN 0.413 nan 8.210 nan 0.000 0.497 60 K N 5.508 125.819 120.400 -0.149 0.000 2.394 60 K HA 0.559 4.878 4.320 -0.003 0.000 0.260 60 K C 0.159 176.670 176.600 -0.150 0.000 0.967 60 K CA 0.111 56.325 56.287 -0.122 0.000 0.855 60 K CB 1.488 33.946 32.500 -0.071 0.000 1.101 60 K HN 0.897 nan 8.250 nan 0.000 0.433 61 G N 2.594 111.301 108.800 -0.154 0.000 2.645 61 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.239 61 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.239 61 G C -0.674 174.096 174.900 -0.216 0.000 1.331 61 G CA -0.346 44.661 45.100 -0.156 0.000 0.890 61 G HN 0.552 nan 8.290 nan 0.000 0.572 62 T N 1.160 115.602 114.554 -0.186 0.000 2.889 62 T HA 0.538 4.886 4.350 -0.003 0.000 0.291 62 T C 0.423 175.001 174.700 -0.203 0.000 0.995 62 T CA -0.136 61.840 62.100 -0.207 0.000 1.092 62 T CB 0.975 69.759 68.868 -0.140 0.000 0.954 62 T HN 0.521 nan 8.240 nan 0.000 0.506 63 I N 3.437 123.851 120.570 -0.260 0.000 2.359 63 I HA 0.212 4.380 4.170 -0.003 0.000 0.284 63 I C 0.119 176.239 176.117 0.006 0.000 1.018 63 I CA -0.985 60.220 61.300 -0.159 0.000 1.173 63 I CB 0.989 38.818 38.000 -0.286 0.000 1.326 63 I HN 0.629 nan 8.210 nan 0.000 0.462 64 D N 6.911 127.318 120.400 0.012 0.000 2.453 64 D HA 0.224 4.863 4.640 -0.003 0.000 0.223 64 D C 1.352 177.693 176.300 0.069 0.000 1.183 64 D CA -0.179 53.842 54.000 0.036 0.000 0.933 64 D CB 0.509 41.306 40.800 -0.006 0.000 1.038 64 D HN 0.447 nan 8.370 nan 0.000 0.513 65 I N 1.937 122.582 120.570 0.125 0.000 2.502 65 I HA -0.299 3.869 4.170 -0.003 0.000 0.258 65 I C 2.184 178.372 176.117 0.118 0.000 1.172 65 I CA 1.158 62.543 61.300 0.143 0.000 1.430 65 I CB -0.287 37.801 38.000 0.147 0.000 1.086 65 I HN 0.388 nan 8.210 nan 0.000 0.440 66 S N 0.612 116.341 115.700 0.048 0.000 2.489 66 S HA 0.037 4.505 4.470 -0.003 0.000 0.228 66 S C 1.781 176.318 174.600 -0.106 0.000 0.995 66 S CA 0.592 58.715 58.200 -0.127 0.000 0.934 66 S CB -0.114 62.843 63.200 -0.404 0.000 0.771 66 S HN 0.621 nan 8.310 nan 0.000 0.522 67 G N 0.494 109.270 108.800 -0.039 0.000 2.160 67 G HA2 0.066 4.024 3.960 -0.003 0.000 0.251 67 G HA3 0.066 4.024 3.960 -0.003 0.000 0.251 67 G C 1.208 176.074 174.900 -0.057 0.000 1.008 67 G CA 0.564 45.646 45.100 -0.030 0.000 0.724 67 G HN 1.831 nan 8.290 nan 0.000 0.514 68 G N -2.448 106.303 108.800 -0.081 0.000 2.253 68 G HA2 -0.118 3.841 3.960 -0.003 0.000 0.251 68 G HA3 -0.118 3.841 3.960 -0.003 0.000 0.251 68 G C 0.398 175.231 174.900 -0.111 0.000 0.998 68 G CA 0.898 45.948 45.100 -0.082 0.000 0.621 68 G HN 1.732 nan 8.290 nan 0.000 0.524 69 T N 4.551 119.020 114.554 -0.143 0.000 2.753 69 T HA 0.553 4.902 4.350 -0.003 0.000 0.297 69 T C -2.102 172.426 174.700 -0.286 0.000 0.981 69 T CA -0.725 61.281 62.100 -0.157 0.000 0.956 69 T CB 2.329 71.132 68.868 -0.109 0.000 0.936 69 T HN 0.251 nan 8.240 nan 0.000 0.463 70 P HA 0.077 nan 4.420 nan 0.000 0.268 70 P C -0.693 176.417 177.300 -0.315 0.000 1.205 70 P CA -0.470 62.418 63.100 -0.354 0.000 0.771 70 P CB 0.393 31.986 31.700 -0.178 0.000 0.858 71 Y N 0.748 121.026 120.300 -0.036 0.000 2.632 71 Y HA -0.033 4.516 4.550 -0.003 0.000 0.329 71 Y C 2.367 178.264 175.900 -0.005 0.000 1.174 71 Y CA 0.466 58.544 58.100 -0.037 0.000 1.469 71 Y CB -0.576 37.846 38.460 -0.062 0.000 1.242 71 Y HN 0.451 nan 8.280 nan 0.000 0.540 72 T N -1.182 113.456 114.554 0.140 0.000 2.770 72 T HA -0.015 4.333 4.350 -0.003 0.000 0.263 72 T C 0.157 174.936 174.700 0.131 0.000 1.039 72 T CA 1.535 63.695 62.100 0.101 0.000 1.142 72 T CB -0.203 68.711 68.868 0.077 0.000 0.868 72 T HN 0.712 nan 8.240 nan 0.000 0.435 73 D N -1.410 119.083 120.400 0.155 0.000 2.921 73 D HA 0.322 4.960 4.640 -0.003 0.000 0.329 73 D C 0.471 176.903 176.300 0.220 0.000 1.293 73 D CA -0.927 53.187 54.000 0.191 0.000 0.964 73 D CB -0.204 40.704 40.800 0.181 0.000 1.435 73 D HN -0.054 nan 8.370 nan 0.000 0.548 74 F N 0.741 120.775 119.950 0.140 0.000 2.102 74 F HA 0.024 4.549 4.527 -0.002 0.000 0.298 74 F C 2.266 178.149 175.800 0.138 0.000 1.105 74 F CA 2.265 60.377 58.000 0.187 0.000 1.239 74 F CB -0.427 38.689 39.000 0.193 0.000 0.991 74 F HN 0.442 nan 8.300 nan 0.000 0.474 75 A N -0.136 122.856 122.820 0.286 0.000 1.883 75 A HA -0.270 4.048 4.320 -0.003 0.000 0.217 75 A C 1.960 179.514 177.584 -0.050 0.000 1.186 75 A CA 2.125 54.240 52.037 0.131 0.000 0.624 75 A CB -1.306 17.792 19.000 0.163 0.000 0.822 75 A HN 0.512 nan 8.150 nan 0.000 0.444 76 D N -1.018 119.377 120.400 -0.007 0.000 2.104 76 D HA -0.212 4.427 4.640 -0.003 0.000 0.194 76 D C 2.118 178.306 176.300 -0.187 0.000 0.994 76 D CA 1.817 55.804 54.000 -0.020 0.000 0.830 76 D CB -0.293 40.560 40.800 0.087 0.000 0.959 76 D HN 0.587 nan 8.370 nan 0.000 0.452 77 Q N -0.136 119.437 119.800 -0.378 0.000 2.050 77 Q HA -0.195 4.143 4.340 -0.003 0.000 0.202 77 Q C 2.179 177.530 176.000 -1.080 0.000 0.980 77 Q CA 1.461 56.650 55.803 -1.024 0.000 0.840 77 Q CB -0.063 28.088 28.738 -0.978 0.000 0.898 77 Q HN 0.187 nan 8.270 nan 0.000 0.424 78 K N -0.235 119.597 120.400 -0.947 0.000 2.044 78 K HA -0.217 4.101 4.320 -0.003 0.000 0.210 78 K C 1.940 178.218 176.600 -0.538 0.000 1.049 78 K CA 1.368 57.116 56.287 -0.898 0.000 0.927 78 K CB -0.261 31.948 32.500 -0.484 0.000 0.713 78 K HN 0.246 nan 8.250 nan 0.000 0.443 79 A N 1.351 123.965 122.820 -0.343 0.000 1.865 79 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 79 A C 2.091 179.551 177.584 -0.207 0.000 1.191 79 A CA 1.871 53.785 52.037 -0.204 0.000 0.623 79 A CB -0.427 18.505 19.000 -0.113 0.000 0.826 79 A HN 0.399 nan 8.150 nan 0.000 0.444 80 R N -0.646 119.719 120.500 -0.225 0.000 2.175 80 R HA 0.023 4.361 4.340 -0.003 0.000 0.202 80 R C 2.400 178.591 176.300 -0.183 0.000 1.018 80 R CA 1.076 57.100 56.100 -0.127 0.000 1.029 80 R CB -0.235 30.101 30.300 0.060 0.000 0.959 80 R HN 0.650 nan 8.270 nan 0.000 0.480 81 S N 0.663 116.091 115.700 -0.453 0.000 2.489 81 S HA -0.001 4.467 4.470 -0.003 0.000 0.228 81 S C 0.882 175.257 174.600 -0.375 0.000 0.995 81 S CA 0.292 58.226 58.200 -0.444 0.000 0.934 81 S CB 0.187 62.872 63.200 -0.859 0.000 0.771 81 S HN 0.054 nan 8.310 nan 0.000 0.522 82 Q N 2.317 121.868 119.800 -0.414 0.000 2.553 82 Q HA 0.320 4.658 4.340 -0.003 0.000 0.221 82 Q C -0.561 175.336 176.000 -0.171 0.000 1.219 82 Q CA -0.063 55.573 55.803 -0.279 0.000 0.955 82 Q CB 0.061 28.635 28.738 -0.274 0.000 1.399 82 Q HN 0.457 nan 8.270 nan 0.000 0.551 83 I N 1.722 122.215 120.570 -0.130 0.000 2.471 83 I HA 0.084 4.253 4.170 -0.003 0.000 0.286 83 I C 0.640 176.685 176.117 -0.121 0.000 1.079 83 I CA -0.097 61.136 61.300 -0.111 0.000 1.398 83 I CB -0.081 37.900 38.000 -0.032 0.000 1.403 83 I HN 0.250 nan 8.210 nan 0.000 0.530 84 N N 6.465 125.079 118.700 -0.142 0.000 2.456 84 N HA 0.408 5.146 4.740 -0.003 0.000 0.288 84 N C -0.681 174.740 175.510 -0.148 0.000 1.059 84 N CA -0.743 52.234 53.050 -0.122 0.000 0.946 84 N CB 1.837 40.261 38.487 -0.105 0.000 1.150 84 N HN 0.336 nan 8.380 nan 0.000 0.479 85 I N 3.908 124.417 120.570 -0.102 0.000 2.321 85 I HA 0.309 4.477 4.170 -0.003 0.000 0.291 85 I C -1.896 174.178 176.117 -0.071 0.000 0.998 85 I CA -2.483 58.762 61.300 -0.091 0.000 1.227 85 I CB 0.716 38.693 38.000 -0.040 0.000 1.368 85 I HN 0.310 nan 8.210 nan 0.000 0.466 86 P HA 0.219 nan 4.420 nan 0.000 0.276 86 P C -0.390 176.891 177.300 -0.032 0.000 1.252 86 P CA -0.417 62.648 63.100 -0.058 0.000 0.802 86 P CB 1.094 32.751 31.700 -0.071 0.000 1.035 87 A N 1.822 124.626 122.820 -0.026 0.000 2.507 87 A HA 0.049 4.368 4.320 -0.003 0.000 0.235 87 A C 0.717 178.304 177.584 0.006 0.000 1.070 87 A CA 0.054 52.082 52.037 -0.016 0.000 0.768 87 A CB -1.028 17.959 19.000 -0.022 0.000 1.011 87 A HN 0.756 nan 8.150 nan 0.000 0.502 88 N N -0.056 118.657 118.700 0.022 0.000 2.696 88 N HA -0.129 4.609 4.740 -0.003 0.000 0.256 88 N C -0.522 175.021 175.510 0.056 0.000 1.031 88 N CA 1.535 54.612 53.050 0.046 0.000 0.730 88 N CB -1.566 36.945 38.487 0.039 0.000 0.894 88 N HN 0.713 nan 8.380 nan 0.000 0.544 89 T N 0.276 114.867 114.554 0.062 0.000 2.893 89 T HA 0.534 4.883 4.350 -0.003 0.000 0.291 89 T C 0.168 174.925 174.700 0.095 0.000 1.028 89 T CA -0.292 61.851 62.100 0.070 0.000 0.995 89 T CB 2.334 71.226 68.868 0.040 0.000 1.051 89 T HN 0.042 nan 8.240 nan 0.000 0.470 90 T N 2.355 116.975 114.554 0.109 0.000 2.892 90 T HA 0.421 4.769 4.350 -0.003 0.000 0.311 90 T C -0.419 174.354 174.700 0.122 0.000 1.033 90 T CA -0.440 61.727 62.100 0.112 0.000 0.991 90 T CB 0.642 69.579 68.868 0.116 0.000 0.981 90 T HN 0.364 nan 8.240 nan 0.000 0.457 91 V N 5.652 125.637 119.914 0.119 0.000 2.334 91 V HA 0.504 4.622 4.120 -0.003 0.000 0.267 91 V C 0.041 176.192 176.094 0.095 0.000 1.040 91 V CA -0.715 61.682 62.300 0.162 0.000 0.866 91 V CB 0.703 32.661 31.823 0.224 0.000 1.019 91 V HN 0.791 nan 8.190 nan 0.000 0.468 92 I N 3.627 124.241 120.570 0.074 0.000 2.465 92 I HA 0.783 4.952 4.170 -0.003 0.000 0.291 92 I C 0.732 176.845 176.117 -0.007 0.000 1.014 92 I CA -0.372 60.939 61.300 0.018 0.000 1.093 92 I CB 1.616 39.622 38.000 0.010 0.000 1.267 92 I HN 0.675 nan 8.210 nan 0.000 0.431 93 G N 7.336 116.112 108.800 -0.040 0.000 2.444 93 G HA2 0.464 4.422 3.960 -0.003 0.000 0.268 93 G HA3 0.464 4.422 3.960 -0.003 0.000 0.268 93 G C -0.789 174.069 174.900 -0.071 0.000 1.203 93 G CA -0.612 44.442 45.100 -0.077 0.000 0.835 93 G HN 0.575 nan 8.290 nan 0.000 0.543 94 L N 2.186 123.361 121.223 -0.079 0.000 2.272 94 L HA 0.539 4.877 4.340 -0.003 0.000 0.289 94 L C 1.191 178.017 176.870 -0.073 0.000 1.032 94 L CA 0.324 55.125 54.840 -0.066 0.000 0.810 94 L CB 0.863 42.888 42.059 -0.056 0.000 1.205 94 L HN 1.056 nan 8.230 nan 0.000 0.422 95 G N 2.472 111.232 108.800 -0.068 0.000 2.569 95 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.259 95 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.259 95 G C 0.670 175.526 174.900 -0.073 0.000 1.263 95 G CA 0.246 45.305 45.100 -0.067 0.000 0.928 95 G HN 0.766 nan 8.290 nan 0.000 0.572 96 T N -2.884 111.628 114.554 -0.070 0.000 3.051 96 T HA 0.199 4.547 4.350 -0.003 0.000 0.255 96 T C 1.346 175.998 174.700 -0.079 0.000 1.085 96 T CA 1.628 63.688 62.100 -0.067 0.000 1.109 96 T CB 0.010 68.843 68.868 -0.059 0.000 0.921 96 T HN 0.902 nan 8.240 nan 0.000 0.488 97 D N 1.800 122.142 120.400 -0.098 0.000 2.460 97 D HA 0.422 5.060 4.640 -0.003 0.000 0.229 97 D C 0.413 176.620 176.300 -0.156 0.000 1.170 97 D CA -0.525 53.398 54.000 -0.129 0.000 0.827 97 D CB -0.393 40.329 40.800 -0.130 0.000 0.973 97 D HN 0.521 nan 8.370 nan 0.000 0.496 98 A N 0.939 123.672 122.820 -0.146 0.000 2.473 98 A HA 0.289 4.608 4.320 -0.003 0.000 0.282 98 A C 0.331 177.779 177.584 -0.228 0.000 1.163 98 A CA -0.115 51.793 52.037 -0.215 0.000 0.827 98 A CB -0.145 18.748 19.000 -0.178 0.000 1.098 98 A HN 0.275 nan 8.150 nan 0.000 0.515 99 K N 2.444 122.647 120.400 -0.329 0.000 2.426 99 K HA 0.699 5.017 4.320 -0.003 0.000 0.251 99 K C -1.814 174.547 176.600 -0.399 0.000 0.941 99 K CA -0.595 55.554 56.287 -0.229 0.000 0.808 99 K CB 1.212 33.599 32.500 -0.188 0.000 1.265 99 K HN 0.414 nan 8.250 nan 0.000 0.432 100 F N 3.824 123.783 119.950 0.014 0.000 2.532 100 F HA 0.559 5.085 4.527 -0.002 0.000 0.321 100 F C -0.007 175.816 175.800 0.038 0.000 1.089 100 F CA -0.741 57.243 58.000 -0.026 0.000 0.926 100 F CB 1.654 40.622 39.000 -0.053 0.000 1.168 100 F HN 0.395 nan 8.300 nan 0.000 0.459 101 I N -0.623 120.087 120.570 0.233 0.000 2.994 101 I HA 0.515 4.683 4.170 -0.003 0.000 0.306 101 I C -0.585 175.620 176.117 0.147 0.000 1.195 101 I CA -1.136 60.265 61.300 0.168 0.000 1.001 101 I CB 2.269 40.333 38.000 0.106 0.000 1.244 101 I HN 0.587 nan 8.210 nan 0.000 0.437 102 N N 1.857 120.644 118.700 0.144 0.000 2.725 102 N HA -0.136 4.602 4.740 -0.003 0.000 0.249 102 N C -0.179 175.438 175.510 0.178 0.000 1.103 102 N CA 1.262 54.417 53.050 0.175 0.000 0.707 102 N CB -1.261 37.307 38.487 0.136 0.000 1.043 102 N HN 1.203 nan 8.380 nan 0.000 0.553 103 G N -2.066 106.795 108.800 0.102 0.000 2.663 103 G HA2 0.698 4.656 3.960 -0.003 0.000 0.299 103 G HA3 0.698 4.656 3.960 -0.003 0.000 0.299 103 G C -1.503 173.385 174.900 -0.019 0.000 1.372 103 G CA -0.222 44.881 45.100 0.005 0.000 0.781 103 G HN 0.079 nan 8.290 nan 0.000 0.491 104 S N -0.577 115.077 115.700 -0.076 0.000 2.547 104 S HA 0.543 5.011 4.470 -0.003 0.000 0.281 104 S C -0.687 173.851 174.600 -0.103 0.000 1.118 104 S CA -0.513 57.655 58.200 -0.053 0.000 0.947 104 S CB 1.555 64.760 63.200 0.009 0.000 1.053 104 S HN 0.516 nan 8.310 nan 0.000 0.482 105 L N 3.743 124.892 121.223 -0.122 0.000 2.261 105 L HA 0.437 4.776 4.340 -0.003 0.000 0.289 105 L C -0.828 175.997 176.870 -0.074 0.000 1.059 105 L CA -0.487 54.268 54.840 -0.141 0.000 0.816 105 L CB 0.381 42.324 42.059 -0.194 0.000 1.191 105 L HN 0.458 nan 8.230 nan 0.000 0.431 106 I N 5.718 126.249 120.570 -0.066 0.000 2.339 106 I HA 0.312 4.480 4.170 -0.003 0.000 0.290 106 I C 0.234 176.328 176.117 -0.038 0.000 0.994 106 I CA -0.331 60.945 61.300 -0.040 0.000 1.191 106 I CB 1.631 39.607 38.000 -0.040 0.000 1.343 106 I HN 0.480 nan 8.210 nan 0.000 0.458 107 I N 5.263 125.820 120.570 -0.020 0.000 2.479 107 I HA 0.155 4.324 4.170 -0.003 0.000 0.279 107 I C -0.236 175.876 176.117 -0.008 0.000 1.102 107 I CA -0.367 60.925 61.300 -0.014 0.000 1.196 107 I CB 0.759 38.760 38.000 0.003 0.000 1.427 107 I HN 0.413 nan 8.210 nan 0.000 0.503 108 D N 4.515 124.905 120.400 -0.017 0.000 2.412 108 D HA 0.212 4.850 4.640 -0.003 0.000 0.224 108 D C 1.091 177.383 176.300 -0.012 0.000 1.093 108 D CA -0.437 53.555 54.000 -0.013 0.000 0.850 108 D CB 1.794 42.584 40.800 -0.017 0.000 1.046 108 D HN 0.554 nan 8.370 nan 0.000 0.507 109 G N 2.681 111.480 108.800 -0.001 0.000 3.234 109 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.221 109 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.221 109 G C 1.234 176.140 174.900 0.010 0.000 1.229 109 G CA 0.456 45.557 45.100 0.002 0.000 0.909 109 G HN 0.556 nan 8.290 nan 0.000 0.510 110 T N 0.821 115.377 114.554 0.002 0.000 2.788 110 T HA -0.162 4.187 4.350 -0.003 0.000 0.268 110 T C 1.823 176.525 174.700 0.004 0.000 1.044 110 T CA 1.730 63.832 62.100 0.004 0.000 1.139 110 T CB -0.194 68.673 68.868 -0.002 0.000 0.867 110 T HN 0.476 nan 8.240 nan 0.000 0.454 111 D N -0.523 119.875 120.400 -0.004 0.000 2.370 111 D HA 0.260 4.898 4.640 -0.003 0.000 0.230 111 D C 1.274 177.573 176.300 -0.002 0.000 1.143 111 D CA 0.594 54.591 54.000 -0.005 0.000 0.834 111 D CB -0.691 40.099 40.800 -0.015 0.000 0.944 111 D HN 0.538 nan 8.370 nan 0.000 0.504 112 G N 0.227 109.030 108.800 0.005 0.000 2.143 112 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.249 112 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.249 112 G C 0.423 175.310 174.900 -0.022 0.000 0.981 112 G CA 0.201 45.307 45.100 0.009 0.000 0.665 112 G HN 0.451 nan 8.290 nan 0.000 0.528 113 T N 1.801 116.336 114.554 -0.033 0.000 2.933 113 T HA 0.406 4.754 4.350 -0.003 0.000 0.306 113 T C 0.417 175.042 174.700 -0.126 0.000 1.045 113 T CA 0.886 62.952 62.100 -0.056 0.000 1.143 113 T CB 0.909 69.752 68.868 -0.042 0.000 1.003 113 T HN 1.302 nan 8.240 nan 0.000 0.540 114 N N 1.978 120.594 118.700 -0.139 0.000 3.348 114 N HA 0.078 4.817 4.740 -0.003 0.000 0.233 114 N C -1.227 174.237 175.510 -0.075 0.000 1.440 114 N CA -0.697 52.201 53.050 -0.254 0.000 0.887 114 N CB 0.824 38.910 38.487 -0.669 0.000 1.410 114 N HN 0.656 nan 8.380 nan 0.000 0.502 115 N N 0.080 118.792 118.700 0.021 0.000 2.648 115 N HA -0.155 4.584 4.740 -0.003 0.000 0.265 115 N C -1.728 173.849 175.510 0.113 0.000 1.100 115 N CA 0.550 53.672 53.050 0.121 0.000 0.715 115 N CB -0.942 37.594 38.487 0.081 0.000 0.881 115 N HN 0.413 nan 8.380 nan 0.000 0.548 116 V N 3.489 123.484 119.914 0.136 0.000 2.769 116 V HA 0.659 4.778 4.120 -0.003 0.000 0.312 116 V C 0.689 176.885 176.094 0.170 0.000 1.061 116 V CA -0.633 61.739 62.300 0.120 0.000 0.931 116 V CB 2.191 34.059 31.823 0.075 0.000 1.010 116 V HN 0.277 nan 8.190 nan 0.000 0.433 117 I N 5.006 125.661 120.570 0.142 0.000 2.517 117 I HA 0.374 4.543 4.170 -0.003 0.000 0.280 117 I C -1.120 175.008 176.117 0.018 0.000 1.061 117 I CA -0.333 61.042 61.300 0.126 0.000 1.091 117 I CB 1.585 39.712 38.000 0.211 0.000 1.205 117 I HN 0.323 nan 8.210 nan 0.000 0.459 118 I N 5.907 126.450 120.570 -0.046 0.000 2.315 118 I HA 0.469 4.637 4.170 -0.003 0.000 0.291 118 I C 0.113 176.132 176.117 -0.163 0.000 1.006 118 I CA -0.223 61.047 61.300 -0.051 0.000 1.265 118 I CB 1.105 39.081 38.000 -0.039 0.000 1.387 118 I HN 0.608 nan 8.210 nan 0.000 0.475 119 R N 4.340 124.766 120.500 -0.124 0.000 2.651 119 R HA 0.270 4.608 4.340 -0.003 0.000 0.278 119 R C -0.118 176.122 176.300 -0.099 0.000 1.010 119 R CA -0.691 55.293 56.100 -0.193 0.000 0.896 119 R CB 1.155 31.295 30.300 -0.266 0.000 1.211 119 R HN 0.607 nan 8.270 nan 0.000 0.456 120 N N 0.986 119.636 118.700 -0.085 0.000 2.725 120 N HA -0.174 4.565 4.740 -0.003 0.000 0.251 120 N C -1.376 174.112 175.510 -0.036 0.000 1.031 120 N CA 1.295 54.314 53.050 -0.051 0.000 0.720 120 N CB -0.647 37.785 38.487 -0.092 0.000 0.930 120 N HN 0.342 nan 8.380 nan 0.000 0.543 121 V N -2.322 117.586 119.914 -0.010 0.000 3.007 121 V HA 0.743 4.861 4.120 -0.003 0.000 0.311 121 V C -0.535 175.605 176.094 0.077 0.000 1.120 121 V CA -1.201 61.113 62.300 0.023 0.000 0.980 121 V CB 1.892 33.764 31.823 0.082 0.000 1.033 121 V HN 0.138 nan 8.190 nan 0.000 0.429 122 Y N 3.376 123.650 120.300 -0.044 0.000 2.342 122 Y HA 0.794 5.341 4.550 -0.005 0.000 0.334 122 Y C -0.301 175.627 175.900 0.047 0.000 1.067 122 Y CA -1.236 56.849 58.100 -0.025 0.000 1.128 122 Y CB 1.575 40.004 38.460 -0.053 0.000 1.200 122 Y HN 0.709 nan 8.280 nan 0.000 0.464 123 I N 6.706 127.248 120.570 -0.047 0.000 2.466 123 I HA 0.192 4.360 4.170 -0.003 0.000 0.279 123 I C -0.752 175.351 176.117 -0.024 0.000 1.033 123 I CA -0.664 60.689 61.300 0.088 0.000 1.123 123 I CB 1.476 39.478 38.000 0.004 0.000 1.237 123 I HN 0.550 nan 8.210 nan 0.000 0.460 124 Q N 5.190 125.133 119.800 0.238 0.000 2.296 124 Q HA 0.174 4.513 4.340 -0.003 0.000 0.262 124 Q C 0.286 176.369 176.000 0.139 0.000 0.981 124 Q CA -0.422 55.519 55.803 0.230 0.000 0.905 124 Q CB 0.999 29.956 28.738 0.366 0.000 1.186 124 Q HN 0.717 nan 8.270 nan 0.000 0.399 125 T N 3.274 117.871 114.554 0.071 0.000 2.939 125 T HA 0.123 4.471 4.350 -0.003 0.000 0.312 125 T C -2.160 172.691 174.700 0.251 0.000 1.064 125 T CA -1.148 61.012 62.100 0.099 0.000 1.136 125 T CB 0.288 69.151 68.868 -0.008 0.000 1.035 125 T HN 0.470 nan 8.240 nan 0.000 0.538 126 P HA 0.374 nan 4.420 nan 0.000 0.276 126 P C -0.645 176.830 177.300 0.292 0.000 1.244 126 P CA -0.757 62.490 63.100 0.244 0.000 0.801 126 P CB 0.700 32.521 31.700 0.201 0.000 1.006 127 I N 2.021 122.689 120.570 0.163 0.000 2.359 127 I HA 0.154 4.322 4.170 -0.003 0.000 0.284 127 I C 0.491 176.659 176.117 0.084 0.000 1.018 127 I CA -0.616 60.696 61.300 0.019 0.000 1.173 127 I CB 0.403 38.267 38.000 -0.226 0.000 1.326 127 I HN 0.321 nan 8.210 nan 0.000 0.462 128 D N 5.763 126.236 120.400 0.122 0.000 2.401 128 D HA 0.011 4.649 4.640 -0.003 0.000 0.254 128 D C 1.212 177.538 176.300 0.043 0.000 1.192 128 D CA 0.025 54.138 54.000 0.187 0.000 0.885 128 D CB 1.379 42.255 40.800 0.128 0.000 1.147 128 D HN 0.410 nan 8.370 nan 0.000 0.478 129 V N 1.491 121.486 119.914 0.135 0.000 3.623 129 V HA 0.176 4.294 4.120 -0.003 0.000 0.271 129 V C 0.595 176.770 176.094 0.135 0.000 1.248 129 V CA 0.606 62.970 62.300 0.107 0.000 1.156 129 V CB -0.674 31.247 31.823 0.162 0.000 0.870 129 V HN 0.629 nan 8.190 nan 0.000 0.453 130 E N 0.993 121.298 120.200 0.175 0.000 3.191 130 E HA 0.383 4.731 4.350 -0.003 0.000 0.303 130 E C -3.046 173.688 176.600 0.223 0.000 1.197 130 E CA -1.564 54.971 56.400 0.225 0.000 0.901 130 E CB 1.404 31.299 29.700 0.325 0.000 1.446 130 E HN 0.367 nan 8.360 nan 0.000 0.385 131 P HA 0.061 nan 4.420 nan 0.000 0.276 131 P C -0.730 176.765 177.300 0.325 0.000 1.230 131 P CA -0.067 63.071 63.100 0.064 0.000 0.776 131 P CB 0.352 31.880 31.700 -0.286 0.000 0.888 132 H N 1.497 120.667 119.070 0.166 0.000 2.607 132 H HA 0.205 4.759 4.556 -0.003 0.000 0.367 132 H C -1.164 174.304 175.328 0.233 0.000 1.181 132 H CA -0.383 55.766 56.048 0.169 0.000 1.402 132 H CB 0.178 29.930 29.762 -0.018 0.000 1.474 132 H HN 0.376 nan 8.280 nan 0.000 0.596 133 Y N 1.302 121.603 120.300 0.002 0.000 2.356 133 Y HA 0.161 4.710 4.550 -0.002 0.000 0.334 133 Y C -0.259 175.523 175.900 -0.197 0.000 0.958 133 Y CA -0.826 57.080 58.100 -0.323 0.000 1.196 133 Y CB 0.974 39.035 38.460 -0.666 0.000 1.137 133 Y HN 0.605 nan 8.280 nan 0.000 0.485 134 E N 6.461 126.463 120.200 -0.330 0.000 2.232 134 E HA 0.011 4.360 4.350 -0.003 0.000 0.296 134 E C -0.187 176.318 176.600 -0.157 0.000 1.372 134 E CA -0.347 55.971 56.400 -0.138 0.000 1.527 134 E CB 0.133 29.758 29.700 -0.124 0.000 1.424 134 E HN 0.629 nan 8.360 nan 0.000 0.485 135 K N 0.408 120.877 120.400 0.114 0.000 2.408 135 K HA -0.279 4.040 4.320 -0.003 0.000 0.247 135 K C 0.879 177.492 176.600 0.021 0.000 1.048 135 K CA 1.344 57.773 56.287 0.237 0.000 1.139 135 K CB -0.302 32.287 32.500 0.149 0.000 0.732 135 K HN 0.584 nan 8.250 nan 0.000 0.474 136 G N 3.325 112.124 108.800 -0.002 0.000 2.268 136 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.240 136 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.240 136 G C 0.500 175.335 174.900 -0.108 0.000 1.010 136 G CA 0.497 45.572 45.100 -0.043 0.000 0.618 136 G HN 0.773 nan 8.290 nan 0.000 0.516 137 D N 0.571 120.851 120.400 -0.200 0.000 2.469 137 D HA 0.449 5.087 4.640 -0.003 0.000 0.213 137 D C 1.600 177.676 176.300 -0.372 0.000 1.135 137 D CA 1.566 55.436 54.000 -0.216 0.000 0.834 137 D CB -0.095 40.605 40.800 -0.167 0.000 1.009 137 D HN 1.511 nan 8.370 nan 0.000 0.507 138 G N 0.370 108.776 108.800 -0.658 0.000 2.575 138 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.267 138 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.267 138 G C -0.251 173.990 174.900 -1.099 0.000 1.264 138 G CA -0.080 44.411 45.100 -1.015 0.000 0.935 138 G HN 0.253 nan 8.290 nan 0.000 0.568 139 W N 1.009 122.005 121.300 -0.507 0.000 2.238 139 W HA 0.564 5.222 4.660 -0.002 0.000 0.321 139 W C 0.266 176.547 176.519 -0.396 0.000 1.293 139 W CA -0.226 56.903 57.345 -0.361 0.000 1.204 139 W CB 0.678 30.051 29.460 -0.145 0.000 1.167 139 W HN 0.587 nan 8.180 nan 0.000 0.553 140 N N 2.096 120.627 118.700 -0.282 0.000 2.346 140 N HA 0.584 5.322 4.740 -0.003 0.000 0.289 140 N C -0.619 174.685 175.510 -0.343 0.000 1.027 140 N CA -0.694 52.106 53.050 -0.417 0.000 0.864 140 N CB 1.601 39.686 38.487 -0.671 0.000 1.370 140 N HN 0.433 nan 8.380 nan 0.000 0.481 141 A N 0.722 123.466 122.820 -0.127 0.000 2.272 141 A HA 0.387 4.705 4.320 -0.003 0.000 0.275 141 A C 0.918 178.487 177.584 -0.024 0.000 1.096 141 A CA 0.064 52.067 52.037 -0.057 0.000 0.822 141 A CB 0.599 19.602 19.000 0.004 0.000 1.088 141 A HN 0.789 nan 8.150 nan 0.000 0.495 142 E N -0.713 119.357 120.200 -0.216 0.000 2.288 142 E HA 0.127 4.476 4.350 -0.003 0.000 0.200 142 E C -0.522 175.687 176.600 -0.652 0.000 0.880 142 E CA 0.225 56.275 56.400 -0.582 0.000 0.971 142 E CB -0.020 29.011 29.700 -1.115 0.000 0.954 142 E HN 0.700 nan 8.360 nan 0.000 0.489 143 W N 2.539 123.889 121.300 0.083 0.000 2.376 143 W HA 0.377 5.035 4.660 -0.003 0.000 0.322 143 W C 0.013 176.571 176.519 0.064 0.000 1.160 143 W CA -0.962 56.404 57.345 0.036 0.000 1.218 143 W CB 0.520 29.959 29.460 -0.034 0.000 1.205 143 W HN -0.021 nan 8.180 nan 0.000 0.559 144 D N 0.503 121.047 120.400 0.240 0.000 2.564 144 D HA 0.552 5.191 4.640 -0.003 0.000 0.273 144 D C 0.702 177.055 176.300 0.089 0.000 1.192 144 D CA -0.580 53.498 54.000 0.132 0.000 1.080 144 D CB 0.341 41.187 40.800 0.077 0.000 1.160 144 D HN 0.327 nan 8.370 nan 0.000 0.607 145 A N -1.049 121.772 122.820 0.000 0.000 1.956 145 A HA 0.269 4.588 4.320 -0.003 0.000 0.212 145 A C 0.905 178.465 177.584 -0.041 0.000 1.188 145 A CA 0.514 52.531 52.037 -0.032 0.000 0.675 145 A CB -0.296 18.641 19.000 -0.105 0.000 0.845 145 A HN 0.553 nan 8.150 nan 0.000 0.455 146 M N -0.098 119.482 119.600 -0.033 0.000 2.294 146 M HA 0.382 4.861 4.480 -0.003 0.000 0.280 146 M C -2.389 173.908 176.300 -0.005 0.000 1.085 146 M CA -0.545 54.736 55.300 -0.033 0.000 0.969 146 M CB 1.805 34.374 32.600 -0.051 0.000 1.770 146 M HN 0.206 nan 8.290 nan 0.000 0.485 147 N N 4.896 123.598 118.700 0.004 0.000 2.314 147 N HA 0.628 5.366 4.740 -0.003 0.000 0.294 147 N C -2.033 173.484 175.510 0.010 0.000 1.029 147 N CA -0.422 52.638 53.050 0.016 0.000 0.845 147 N CB 1.622 40.127 38.487 0.031 0.000 1.321 147 N HN 0.730 nan 8.380 nan 0.000 0.481 148 I N 2.326 122.906 120.570 0.018 0.000 2.382 148 I HA 0.333 4.502 4.170 -0.003 0.000 0.285 148 I C 0.197 176.325 176.117 0.018 0.000 1.007 148 I CA -0.373 60.941 61.300 0.024 0.000 1.142 148 I CB 1.499 39.525 38.000 0.044 0.000 1.289 148 I HN 0.483 nan 8.210 nan 0.000 0.453 149 T N 3.365 117.923 114.554 0.007 0.000 2.696 149 T HA 0.332 4.680 4.350 -0.003 0.000 0.291 149 T C -0.232 174.468 174.700 -0.000 0.000 1.095 149 T CA -0.426 61.668 62.100 -0.010 0.000 1.026 149 T CB 1.026 69.867 68.868 -0.045 0.000 1.390 149 T HN 0.614 nan 8.240 nan 0.000 0.513 150 N N 0.470 119.162 118.700 -0.014 0.000 2.727 150 N HA -0.202 4.537 4.740 -0.003 0.000 0.249 150 N C 0.834 176.364 175.510 0.033 0.000 1.048 150 N CA 2.004 55.055 53.050 0.001 0.000 0.714 150 N CB -1.608 36.877 38.487 -0.003 0.000 0.959 150 N HN 1.488 nan 8.380 nan 0.000 0.544 151 G N -2.227 106.606 108.800 0.056 0.000 2.176 151 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.253 151 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.253 151 G C 0.385 175.377 174.900 0.154 0.000 0.979 151 G CA 0.740 45.905 45.100 0.108 0.000 0.641 151 G HN 1.320 nan 8.290 nan 0.000 0.530 152 A N 0.472 123.346 122.820 0.091 0.000 2.586 152 A HA 0.515 4.834 4.320 -0.003 0.000 0.231 152 A C 0.444 178.129 177.584 0.169 0.000 1.055 152 A CA 1.637 53.711 52.037 0.061 0.000 0.756 152 A CB -0.072 18.949 19.000 0.035 0.000 0.988 152 A HN 2.302 nan 8.150 nan 0.000 0.509 153 H N -2.134 117.045 119.070 0.182 0.000 3.037 153 H HA 0.610 5.164 4.556 -0.003 0.000 0.355 153 H C -0.361 175.155 175.328 0.313 0.000 1.263 153 H CA -0.542 55.661 56.048 0.258 0.000 1.129 153 H CB 0.493 30.476 29.762 0.368 0.000 1.861 153 H HN 0.771 nan 8.280 nan 0.000 0.546 154 H N -0.285 119.061 119.070 0.460 0.000 2.847 154 H HA -0.076 4.478 4.556 -0.003 0.000 0.336 154 H C -1.096 174.369 175.328 0.228 0.000 1.221 154 H CA 0.864 57.118 56.048 0.342 0.000 1.162 154 H CB -1.453 28.513 29.762 0.339 0.000 1.566 154 H HN 0.465 nan 8.280 nan 0.000 0.430 155 V N 1.135 121.209 119.914 0.268 0.000 2.555 155 V HA 0.321 4.439 4.120 -0.003 0.000 0.302 155 V C -0.078 176.205 176.094 0.315 0.000 1.038 155 V CA -0.717 61.726 62.300 0.238 0.000 0.887 155 V CB 2.578 34.498 31.823 0.162 0.000 0.991 155 V HN 0.464 nan 8.190 nan 0.000 0.434 156 W N 6.658 128.001 121.300 0.071 0.000 2.499 156 W HA 0.647 5.305 4.660 -0.003 0.000 0.320 156 W C -1.288 175.235 176.519 0.007 0.000 1.010 156 W CA -1.367 56.001 57.345 0.038 0.000 1.267 156 W CB 1.103 30.590 29.460 0.045 0.000 1.316 156 W HN 0.292 nan 8.180 nan 0.000 0.431 157 I N 5.704 126.226 120.570 -0.080 0.000 2.304 157 I HA 0.194 4.363 4.170 -0.003 0.000 0.291 157 I C -0.298 175.497 176.117 -0.537 0.000 1.018 157 I CA -0.295 60.837 61.300 -0.279 0.000 1.260 157 I CB 0.773 38.692 38.000 -0.136 0.000 1.390 157 I HN 0.400 nan 8.210 nan 0.000 0.475 158 D N 4.934 124.905 120.400 -0.715 0.000 2.738 158 D HA 0.320 4.958 4.640 -0.003 0.000 0.237 158 D C 0.125 176.212 176.300 -0.354 0.000 1.123 158 D CA -0.165 53.429 54.000 -0.677 0.000 0.856 158 D CB 1.023 41.100 40.800 -1.204 0.000 1.552 158 D HN 0.467 nan 8.370 nan 0.000 0.480 159 H N 0.781 119.670 119.070 -0.303 0.000 2.557 159 H HA -0.133 4.419 4.556 -0.006 0.000 0.319 159 H C -0.694 174.514 175.328 -0.199 0.000 1.102 159 H CA 0.630 56.547 56.048 -0.218 0.000 1.126 159 H CB -1.275 28.383 29.762 -0.174 0.000 1.498 159 H HN 0.045 nan 8.280 nan 0.000 0.411 160 V N 0.696 120.508 119.914 -0.171 0.000 2.732 160 V HA 0.405 4.524 4.120 -0.003 0.000 0.310 160 V C 0.814 176.794 176.094 -0.191 0.000 1.053 160 V CA -0.403 61.807 62.300 -0.150 0.000 0.957 160 V CB 2.388 34.112 31.823 -0.164 0.000 1.018 160 V HN 0.298 nan 8.190 nan 0.000 0.452 161 T N 4.695 119.125 114.554 -0.206 0.000 2.841 161 T HA 0.637 4.986 4.350 -0.003 0.000 0.285 161 T C -0.595 173.814 174.700 -0.484 0.000 0.991 161 T CA -0.131 61.776 62.100 -0.322 0.000 0.966 161 T CB 0.946 69.648 68.868 -0.276 0.000 0.962 161 T HN 0.377 nan 8.240 nan 0.000 0.438 162 I N 2.606 122.923 120.570 -0.422 0.000 2.406 162 I HA 0.678 4.847 4.170 -0.003 0.000 0.290 162 I C 0.095 175.963 176.117 -0.415 0.000 0.999 162 I CA -0.420 60.634 61.300 -0.409 0.000 1.124 162 I CB 1.810 39.637 38.000 -0.289 0.000 1.289 162 I HN 0.577 nan 8.210 nan 0.000 0.441 163 S N 3.162 118.611 115.700 -0.419 0.000 2.625 163 S HA 0.322 4.790 4.470 -0.003 0.000 0.271 163 S C -0.361 174.167 174.600 -0.121 0.000 1.161 163 S CA -0.531 57.513 58.200 -0.260 0.000 0.820 163 S CB 1.737 64.808 63.200 -0.215 0.000 1.137 163 S HN 0.602 nan 8.310 nan 0.000 0.470 164 D N 1.030 121.409 120.400 -0.035 0.000 2.323 164 D HA 0.266 4.904 4.640 -0.003 0.000 0.209 164 D C 1.411 177.846 176.300 0.225 0.000 0.973 164 D CA 1.507 55.547 54.000 0.066 0.000 0.874 164 D CB -0.282 40.564 40.800 0.076 0.000 0.930 164 D HN 0.920 nan 8.370 nan 0.000 0.521 165 G N 1.974 110.903 108.800 0.215 0.000 2.582 165 G HA2 -0.399 3.559 3.960 -0.003 0.000 0.288 165 G HA3 -0.399 3.559 3.960 -0.003 0.000 0.288 165 G C 0.759 175.782 174.900 0.206 0.000 1.247 165 G CA 0.437 45.688 45.100 0.253 0.000 0.972 165 G HN 0.373 nan 8.290 nan 0.000 0.557 166 N N 0.494 119.310 118.700 0.194 0.000 2.635 166 N HA 0.025 4.764 4.740 -0.003 0.000 0.191 166 N C 0.439 176.105 175.510 0.259 0.000 1.155 166 N CA 1.452 54.606 53.050 0.174 0.000 0.927 166 N CB 0.118 38.689 38.487 0.141 0.000 0.976 166 N HN 0.557 nan 8.380 nan 0.000 0.448 167 F N 1.974 122.013 119.950 0.148 0.000 2.610 167 F HA 0.275 4.800 4.527 -0.003 0.000 0.355 167 F C -0.393 175.549 175.800 0.236 0.000 1.140 167 F CA -0.717 57.377 58.000 0.157 0.000 1.037 167 F CB 1.049 40.145 39.000 0.159 0.000 1.287 167 F HN -0.094 nan 8.300 nan 0.000 0.457 168 T N 0.472 114.922 114.554 -0.172 0.000 2.929 168 T HA 0.256 4.605 4.350 -0.003 0.000 0.284 168 T C 0.735 175.156 174.700 -0.465 0.000 1.014 168 T CA -0.674 61.389 62.100 -0.061 0.000 1.051 168 T CB 1.554 70.440 68.868 0.030 0.000 1.028 168 T HN 0.380 nan 8.240 nan 0.000 0.485 169 D N 0.995 121.135 120.400 -0.433 0.000 2.292 169 D HA -0.157 4.482 4.640 -0.003 0.000 0.205 169 D C 1.605 177.440 176.300 -0.776 0.000 0.994 169 D CA 1.524 54.936 54.000 -0.979 0.000 0.897 169 D CB -0.092 40.356 40.800 -0.585 0.000 0.907 169 D HN 0.824 nan 8.370 nan 0.000 0.467 170 D N -0.524 119.566 120.400 -0.516 0.000 2.336 170 D HA -0.092 4.546 4.640 -0.003 0.000 0.229 170 D C 1.159 177.292 176.300 -0.279 0.000 1.061 170 D CA 0.205 54.012 54.000 -0.321 0.000 0.875 170 D CB -0.200 40.449 40.800 -0.252 0.000 0.904 170 D HN 0.313 nan 8.370 nan 0.000 0.525 171 M N -0.763 118.568 119.600 -0.448 0.000 2.313 171 M HA 0.113 4.592 4.480 -0.003 0.000 0.273 171 M C -0.393 175.816 176.300 -0.152 0.000 1.049 171 M CA -0.522 54.551 55.300 -0.378 0.000 1.004 171 M CB 0.359 32.540 32.600 -0.699 0.000 1.461 171 M HN -0.227 nan 8.290 nan 0.000 0.514 172 Y N 1.806 122.013 120.300 -0.154 0.000 2.805 172 Y HA -0.000 4.549 4.550 -0.001 0.000 0.337 172 Y C 1.268 177.213 175.900 0.075 0.000 1.252 172 Y CA 0.212 58.341 58.100 0.048 0.000 1.515 172 Y CB 0.051 38.539 38.460 0.047 0.000 1.305 172 Y HN 0.032 nan 8.280 nan 0.000 0.600 173 T N 0.918 115.652 114.554 0.300 0.000 2.902 173 T HA 0.652 5.001 4.350 -0.003 0.000 0.287 173 T C -0.600 174.169 174.700 0.115 0.000 1.048 173 T CA -0.172 62.025 62.100 0.162 0.000 0.941 173 T CB 0.637 69.579 68.868 0.122 0.000 1.432 173 T HN 0.695 nan 8.240 nan 0.000 0.586 174 T N 0.597 115.176 114.554 0.042 0.000 3.011 174 T HA 0.551 4.900 4.350 -0.003 0.000 0.303 174 T C -1.036 173.645 174.700 -0.031 0.000 0.997 174 T CA -0.891 61.239 62.100 0.051 0.000 1.007 174 T CB 1.223 70.144 68.868 0.089 0.000 1.017 174 T HN 0.589 nan 8.240 nan 0.000 0.443 175 K N 2.245 122.609 120.400 -0.061 0.000 2.274 175 K HA 0.374 4.692 4.320 -0.003 0.000 0.262 175 K C -0.558 176.228 176.600 0.310 0.000 0.961 175 K CA -0.550 55.676 56.287 -0.102 0.000 0.833 175 K CB 0.597 32.655 32.500 -0.736 0.000 1.102 175 K HN 0.731 nan 8.250 nan 0.000 0.436 176 D N 3.443 123.947 120.400 0.173 0.000 2.697 176 D HA -0.179 4.459 4.640 -0.003 0.000 0.238 176 D C 0.620 177.020 176.300 0.166 0.000 1.152 176 D CA 1.417 55.513 54.000 0.160 0.000 0.666 176 D CB -1.131 39.772 40.800 0.172 0.000 1.037 176 D HN 1.097 nan 8.370 nan 0.000 0.423 177 G N -0.456 108.423 108.800 0.132 0.000 2.205 177 G HA2 -0.356 3.603 3.960 -0.003 0.000 0.269 177 G HA3 -0.356 3.603 3.960 -0.003 0.000 0.269 177 G C 0.246 175.247 174.900 0.167 0.000 0.977 177 G CA 1.140 46.310 45.100 0.117 0.000 0.652 177 G HN 0.519 nan 8.290 nan 0.000 0.539 178 E N -0.210 120.163 120.200 0.288 0.000 2.249 178 E HA 0.484 4.833 4.350 -0.003 0.000 0.263 178 E C -0.361 176.482 176.600 0.404 0.000 0.950 178 E CA -0.540 56.072 56.400 0.354 0.000 0.827 178 E CB 1.043 30.996 29.700 0.422 0.000 1.220 178 E HN 0.049 nan 8.360 nan 0.000 0.411 179 T N 1.900 116.660 114.554 0.343 0.000 2.727 179 T HA 0.042 4.391 4.350 -0.003 0.000 0.295 179 T C -0.257 174.567 174.700 0.206 0.000 0.915 179 T CA -0.142 62.097 62.100 0.232 0.000 1.066 179 T CB -0.389 68.574 68.868 0.159 0.000 0.891 179 T HN 0.205 nan 8.240 nan 0.000 0.516 180 Y N 5.103 125.267 120.300 -0.227 0.000 2.601 180 Y HA 0.157 4.705 4.550 -0.003 0.000 0.350 180 Y C 0.143 175.633 175.900 -0.682 0.000 1.230 180 Y CA -0.927 56.806 58.100 -0.612 0.000 1.733 180 Y CB -0.699 37.430 38.460 -0.552 0.000 1.497 180 Y HN 0.334 nan 8.280 nan 0.000 0.472 181 V N 6.853 126.415 119.914 -0.586 0.000 2.415 181 V HA 0.010 4.128 4.120 -0.003 0.000 0.267 181 V C 0.615 176.326 176.094 -0.637 0.000 1.042 181 V CA 0.258 62.066 62.300 -0.821 0.000 1.000 181 V CB 0.850 32.501 31.823 -0.286 0.000 1.015 181 V HN 0.643 nan 8.190 nan 0.000 0.478 182 Q N 2.541 121.973 119.800 -0.613 0.000 2.179 182 Q HA 0.268 4.606 4.340 -0.003 0.000 0.213 182 Q C -0.220 175.792 176.000 0.019 0.000 0.833 182 Q CA 0.026 55.669 55.803 -0.266 0.000 0.990 182 Q CB 0.564 29.136 28.738 -0.277 0.000 1.132 182 Q HN 0.850 nan 8.270 nan 0.000 0.493 183 H N -0.126 119.102 119.070 0.264 0.000 2.495 183 H HA 0.206 4.760 4.556 -0.002 0.000 0.348 183 H C -0.580 174.885 175.328 0.229 0.000 1.113 183 H CA -0.852 55.394 56.048 0.329 0.000 1.195 183 H CB 1.723 31.761 29.762 0.460 0.000 1.521 183 H HN 0.123 nan 8.280 nan 0.000 0.509 184 D N 1.541 122.159 120.400 0.364 0.000 2.538 184 D HA 0.325 4.964 4.640 -0.003 0.000 0.262 184 D C 0.608 177.108 176.300 0.332 0.000 1.186 184 D CA -0.550 53.590 54.000 0.234 0.000 1.090 184 D CB 0.476 41.352 40.800 0.128 0.000 1.187 184 D HN 0.552 nan 8.370 nan 0.000 0.614 185 G N -1.775 107.165 108.800 0.234 0.000 2.569 185 G HA2 0.415 4.373 3.960 -0.003 0.000 0.249 185 G HA3 0.415 4.373 3.960 -0.003 0.000 0.249 185 G C 0.504 175.448 174.900 0.074 0.000 1.216 185 G CA 0.070 45.320 45.100 0.250 0.000 0.845 185 G HN 0.619 nan 8.290 nan 0.000 0.568 186 A N 0.773 123.511 122.820 -0.136 0.000 1.835 186 A HA 0.353 4.672 4.320 -0.003 0.000 0.213 186 A C 0.846 178.354 177.584 -0.128 0.000 1.210 186 A CA 0.982 52.804 52.037 -0.357 0.000 0.605 186 A CB -0.399 18.312 19.000 -0.482 0.000 0.860 186 A HN 0.822 nan 8.150 nan 0.000 0.447 187 L N 0.682 121.872 121.223 -0.055 0.000 2.362 187 L HA 0.648 4.986 4.340 -0.003 0.000 0.275 187 L C -2.145 174.742 176.870 0.027 0.000 0.998 187 L CA -0.538 54.295 54.840 -0.012 0.000 0.820 187 L CB 1.820 43.877 42.059 -0.002 0.000 1.270 187 L HN 0.264 nan 8.230 nan 0.000 0.415 188 D N 4.973 125.392 120.400 0.032 0.000 2.457 188 D HA 0.670 5.308 4.640 -0.003 0.000 0.240 188 D C -0.856 175.471 176.300 0.046 0.000 1.041 188 D CA 0.090 54.118 54.000 0.046 0.000 0.861 188 D CB 2.236 43.063 40.800 0.046 0.000 1.394 188 D HN 0.428 nan 8.370 nan 0.000 0.473 189 I N 1.934 122.538 120.570 0.057 0.000 2.560 189 I HA 0.256 4.424 4.170 -0.003 0.000 0.278 189 I C -0.327 175.829 176.117 0.064 0.000 1.089 189 I CA -0.631 60.703 61.300 0.057 0.000 1.086 189 I CB 0.680 38.721 38.000 0.068 0.000 1.202 189 I HN 0.340 nan 8.210 nan 0.000 0.471 190 K N 3.849 124.272 120.400 0.038 0.000 2.126 190 K HA 0.675 4.994 4.320 -0.003 0.000 0.245 190 K C -0.373 176.226 176.600 -0.002 0.000 1.068 190 K CA -1.149 55.162 56.287 0.040 0.000 0.877 190 K CB 0.920 33.408 32.500 -0.021 0.000 1.406 190 K HN 0.208 nan 8.250 nan 0.000 0.490 191 R N 0.302 120.786 120.500 -0.027 0.000 2.800 191 R HA -0.235 4.103 4.340 -0.003 0.000 0.246 191 R C 0.582 176.886 176.300 0.006 0.000 0.855 191 R CA 0.657 56.737 56.100 -0.033 0.000 0.631 191 R CB -2.204 28.020 30.300 -0.126 0.000 1.386 191 R HN 1.117 nan 8.270 nan 0.000 0.519 192 G N -0.338 108.475 108.800 0.021 0.000 2.189 192 G HA2 -0.400 3.559 3.960 -0.003 0.000 0.267 192 G HA3 -0.400 3.559 3.960 -0.003 0.000 0.267 192 G C 0.355 175.293 174.900 0.063 0.000 0.975 192 G CA 0.483 45.601 45.100 0.031 0.000 0.644 192 G HN 0.568 nan 8.290 nan 0.000 0.537 193 S N 0.200 115.939 115.700 0.065 0.000 2.572 193 S HA 0.470 4.939 4.470 -0.003 0.000 0.267 193 S C 0.152 174.810 174.600 0.097 0.000 1.361 193 S CA 0.782 59.041 58.200 0.099 0.000 1.009 193 S CB 1.327 64.575 63.200 0.079 0.000 0.888 193 S HN 0.617 nan 8.310 nan 0.000 0.553 194 D N -1.494 118.997 120.400 0.151 0.000 2.671 194 D HA 0.274 4.912 4.640 -0.003 0.000 0.273 194 D C -1.737 174.641 176.300 0.130 0.000 1.264 194 D CA -0.597 53.425 54.000 0.037 0.000 0.788 194 D CB 0.288 41.069 40.800 -0.030 0.000 1.324 194 D HN 0.502 nan 8.370 nan 0.000 0.424 195 Y N -1.215 119.103 120.300 0.029 0.000 2.970 195 Y HA -0.135 4.413 4.550 -0.003 0.000 0.164 195 Y C -0.452 175.491 175.900 0.072 0.000 1.661 195 Y CA 0.106 58.208 58.100 0.003 0.000 0.895 195 Y CB -1.517 36.683 38.460 -0.432 0.000 1.437 195 Y HN 0.107 nan 8.280 nan 0.000 0.371 196 V N 0.884 120.944 119.914 0.243 0.000 2.680 196 V HA 0.734 4.853 4.120 -0.003 0.000 0.309 196 V C 0.262 176.519 176.094 0.271 0.000 1.052 196 V CA -0.775 61.665 62.300 0.233 0.000 0.908 196 V CB 2.497 34.424 31.823 0.174 0.000 1.001 196 V HN 0.395 nan 8.190 nan 0.000 0.431 197 T N 5.336 120.043 114.554 0.255 0.000 2.890 197 T HA 0.611 4.959 4.350 -0.003 0.000 0.295 197 T C -0.589 174.246 174.700 0.224 0.000 0.993 197 T CA -0.125 62.110 62.100 0.224 0.000 0.979 197 T CB 0.746 69.704 68.868 0.149 0.000 0.967 197 T HN 0.413 nan 8.240 nan 0.000 0.441 198 I N 3.866 124.464 120.570 0.047 0.000 2.362 198 I HA 0.538 4.706 4.170 -0.003 0.000 0.289 198 I C 0.235 176.159 176.117 -0.322 0.000 0.994 198 I CA -0.541 60.714 61.300 -0.076 0.000 1.158 198 I CB 1.436 39.412 38.000 -0.041 0.000 1.315 198 I HN 0.641 nan 8.210 nan 0.000 0.451 199 S N 4.139 119.606 115.700 -0.389 0.000 2.564 199 S HA 0.444 4.912 4.470 -0.003 0.000 0.274 199 S C -0.118 174.173 174.600 -0.515 0.000 1.124 199 S CA -0.881 56.928 58.200 -0.651 0.000 0.869 199 S CB 1.854 64.504 63.200 -0.917 0.000 1.105 199 S HN 0.716 nan 8.310 nan 0.000 0.472 200 N N 0.249 118.635 118.700 -0.523 0.000 2.710 200 N HA -0.143 4.596 4.740 -0.003 0.000 0.249 200 N C -0.689 174.471 175.510 -0.583 0.000 1.059 200 N CA 1.199 53.886 53.050 -0.605 0.000 0.720 200 N CB -1.430 36.447 38.487 -1.016 0.000 0.983 200 N HN 0.637 nan 8.380 nan 0.000 0.544 201 S N 0.110 115.522 115.700 -0.479 0.000 2.621 201 S HA 0.727 5.196 4.470 -0.003 0.000 0.302 201 S C -0.169 174.159 174.600 -0.453 0.000 1.093 201 S CA -0.770 57.181 58.200 -0.415 0.000 1.017 201 S CB 2.595 65.570 63.200 -0.375 0.000 1.077 201 S HN 0.301 nan 8.310 nan 0.000 0.517 202 L N 2.439 123.436 121.223 -0.378 0.000 2.372 202 L HA 0.622 4.961 4.340 -0.003 0.000 0.274 202 L C -1.584 175.076 176.870 -0.351 0.000 0.988 202 L CA -0.190 54.423 54.840 -0.378 0.000 0.833 202 L CB 0.681 42.587 42.059 -0.255 0.000 1.236 202 L HN 0.629 nan 8.230 nan 0.000 0.410 203 I N 4.418 124.761 120.570 -0.377 0.000 2.328 203 I HA 0.344 4.513 4.170 -0.003 0.000 0.287 203 I C -1.004 175.002 176.117 -0.184 0.000 1.012 203 I CA -0.373 60.782 61.300 -0.242 0.000 1.195 203 I CB 1.433 39.370 38.000 -0.105 0.000 1.350 203 I HN 0.647 nan 8.210 nan 0.000 0.464 204 D N 6.887 127.169 120.400 -0.196 0.000 2.549 204 D HA 0.343 4.981 4.640 -0.003 0.000 0.251 204 D C -1.129 175.044 176.300 -0.212 0.000 1.153 204 D CA -0.030 53.870 54.000 -0.168 0.000 0.861 204 D CB 1.040 41.762 40.800 -0.130 0.000 1.207 204 D HN 0.476 nan 8.370 nan 0.000 0.543 205 Q N 1.647 121.244 119.800 -0.339 0.000 2.306 205 Q HA -0.190 4.149 4.340 -0.003 0.000 0.322 205 Q C -1.463 174.021 176.000 -0.861 0.000 1.249 205 Q CA 0.561 55.910 55.803 -0.756 0.000 0.769 205 Q CB -1.486 27.052 28.738 -0.333 0.000 0.970 205 Q HN 0.828 nan 8.270 nan 0.000 0.324 206 H N -0.793 117.535 119.070 -1.236 0.000 3.081 206 H HA 0.208 4.762 4.556 -0.003 0.000 0.322 206 H C -0.502 174.753 175.328 -0.123 0.000 1.266 206 H CA -0.104 55.642 56.048 -0.504 0.000 1.279 206 H CB 1.321 30.915 29.762 -0.281 0.000 1.954 206 H HN 0.287 nan 8.280 nan 0.000 0.530 207 D N 1.306 121.446 120.400 -0.433 0.000 2.099 207 D HA 0.044 4.683 4.640 -0.003 0.000 0.278 207 D C -0.323 175.892 176.300 -0.141 0.000 1.140 207 D CA 0.469 54.388 54.000 -0.136 0.000 0.894 207 D CB 0.300 41.054 40.800 -0.077 0.000 0.945 207 D HN 0.335 nan 8.370 nan 0.000 0.338 208 K N 0.370 120.696 120.400 -0.123 0.000 2.382 208 K HA 0.177 4.495 4.320 -0.003 0.000 0.286 208 K C 0.701 177.426 176.600 0.209 0.000 1.062 208 K CA 0.201 56.506 56.287 0.030 0.000 1.000 208 K CB 0.713 33.247 32.500 0.057 0.000 0.954 208 K HN 0.176 nan 8.250 nan 0.000 0.470 209 T N 1.852 116.501 114.554 0.158 0.000 3.356 209 T HA 0.120 4.468 4.350 -0.003 0.000 0.220 209 T C 0.321 175.075 174.700 0.091 0.000 0.963 209 T CA -0.020 62.191 62.100 0.185 0.000 1.540 209 T CB 0.033 68.965 68.868 0.105 0.000 1.320 209 T HN 0.504 nan 8.240 nan 0.000 0.448 210 M N 2.017 121.651 119.600 0.056 0.000 2.101 210 M HA 0.547 5.025 4.480 -0.003 0.000 0.340 210 M C -1.981 174.354 176.300 0.057 0.000 1.057 210 M CA -0.798 54.538 55.300 0.060 0.000 0.984 210 M CB 0.922 33.568 32.600 0.077 0.000 1.560 210 M HN 0.176 nan 8.290 nan 0.000 0.435 211 L N 7.271 128.531 121.223 0.061 0.000 2.316 211 L HA 0.584 4.922 4.340 -0.003 0.000 0.280 211 L C -1.336 175.578 176.870 0.074 0.000 1.006 211 L CA -0.072 54.803 54.840 0.058 0.000 0.836 211 L CB 1.315 43.407 42.059 0.053 0.000 1.221 211 L HN 0.655 nan 8.230 nan 0.000 0.418 212 I N 5.303 125.919 120.570 0.076 0.000 2.354 212 I HA 0.541 4.709 4.170 -0.003 0.000 0.286 212 I C 0.638 176.815 176.117 0.100 0.000 1.007 212 I CA -0.510 60.842 61.300 0.087 0.000 1.167 212 I CB 1.335 39.386 38.000 0.084 0.000 1.320 212 I HN 0.796 nan 8.210 nan 0.000 0.458 213 G N 5.928 114.812 108.800 0.140 0.000 2.683 213 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.234 213 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.234 213 G C 0.929 175.922 174.900 0.155 0.000 1.135 213 G CA 0.075 45.289 45.100 0.189 0.000 0.975 213 G HN 0.969 nan 8.290 nan 0.000 0.511 214 H N -0.673 118.423 119.070 0.043 0.000 2.337 214 H HA -0.126 4.428 4.556 -0.003 0.000 0.288 214 H C 1.061 176.404 175.328 0.025 0.000 1.117 214 H CA 2.225 58.288 56.048 0.025 0.000 1.205 214 H CB -0.354 29.418 29.762 0.017 0.000 1.353 214 H HN 1.104 nan 8.280 nan 0.000 0.480 215 S N 0.843 115.983 115.700 -0.932 0.000 2.513 215 S HA 0.227 4.696 4.470 -0.003 0.000 0.299 215 S C -0.267 174.211 174.600 -0.203 0.000 1.087 215 S CA -0.308 57.539 58.200 -0.588 0.000 1.012 215 S CB 1.675 64.418 63.200 -0.762 0.000 1.044 215 S HN 0.535 nan 8.310 nan 0.000 0.485 216 D N 2.328 122.685 120.400 -0.071 0.000 2.722 216 D HA 0.166 4.805 4.640 -0.003 0.000 0.239 216 D C 0.879 177.219 176.300 0.068 0.000 1.249 216 D CA -0.083 53.965 54.000 0.079 0.000 0.830 216 D CB -0.110 40.705 40.800 0.024 0.000 1.025 216 D HN 0.383 nan 8.370 nan 0.000 0.486 217 S N -0.745 114.955 115.700 -0.001 0.000 2.727 217 S HA -0.010 4.458 4.470 -0.003 0.000 0.249 217 S C 1.470 176.046 174.600 -0.039 0.000 1.079 217 S CA -0.204 57.991 58.200 -0.008 0.000 0.912 217 S CB -0.462 62.721 63.200 -0.029 0.000 0.861 217 S HN 0.082 nan 8.310 nan 0.000 0.484 218 N N 2.490 121.138 118.700 -0.088 0.000 2.585 218 N HA 0.073 4.811 4.740 -0.003 0.000 0.188 218 N C 1.665 177.024 175.510 -0.252 0.000 1.102 218 N CA 1.094 54.080 53.050 -0.106 0.000 0.920 218 N CB -0.942 37.521 38.487 -0.041 0.000 0.963 218 N HN 0.562 nan 8.380 nan 0.000 0.447 219 G N 0.183 108.744 108.800 -0.400 0.000 2.884 219 G HA2 -0.488 3.470 3.960 -0.003 0.000 0.262 219 G HA3 -0.488 3.470 3.960 -0.003 0.000 0.262 219 G C 1.606 176.204 174.900 -0.503 0.000 1.107 219 G CA 2.329 46.971 45.100 -0.763 0.000 0.739 219 G HN 0.544 nan 8.290 nan 0.000 0.663 220 S N 0.281 115.850 115.700 -0.219 0.000 2.378 220 S HA -0.384 4.084 4.470 -0.003 0.000 0.229 220 S C 2.256 176.775 174.600 -0.135 0.000 1.052 220 S CA 2.342 60.465 58.200 -0.129 0.000 1.084 220 S CB -0.738 62.421 63.200 -0.068 0.000 0.950 220 S HN 0.771 nan 8.310 nan 0.000 0.440 221 Q N 1.247 120.964 119.800 -0.138 0.000 2.046 221 Q HA -0.176 4.163 4.340 -0.003 0.000 0.200 221 Q C 1.359 177.281 176.000 -0.129 0.000 0.975 221 Q CA 1.780 57.526 55.803 -0.096 0.000 0.836 221 Q CB -0.232 28.474 28.738 -0.054 0.000 0.896 221 Q HN 0.535 nan 8.270 nan 0.000 0.428 222 D N 0.564 120.809 120.400 -0.258 0.000 2.183 222 D HA -0.053 4.586 4.640 -0.003 0.000 0.203 222 D C 0.214 176.386 176.300 -0.213 0.000 0.969 222 D CA 0.516 54.362 54.000 -0.258 0.000 0.842 222 D CB -0.106 40.474 40.800 -0.367 0.000 0.957 222 D HN 0.052 nan 8.370 nan 0.000 0.484 223 K N 0.783 120.995 120.400 -0.312 0.000 2.511 223 K HA 0.006 4.324 4.320 -0.003 0.000 0.277 223 K C 1.097 177.705 176.600 0.013 0.000 1.025 223 K CA 0.958 57.225 56.287 -0.034 0.000 1.112 223 K CB 0.125 32.605 32.500 -0.033 0.000 0.859 223 K HN 0.331 nan 8.250 nan 0.000 0.485 224 G N 2.957 111.783 108.800 0.043 0.000 2.166 224 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.260 224 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.260 224 G C 0.273 175.215 174.900 0.070 0.000 0.986 224 G CA 0.796 45.915 45.100 0.033 0.000 0.683 224 G HN 0.551 nan 8.290 nan 0.000 0.527 225 K N -0.953 119.444 120.400 -0.005 0.000 2.209 225 K HA 0.724 5.042 4.320 -0.003 0.000 0.252 225 K C 1.331 177.857 176.600 -0.124 0.000 1.062 225 K CA -0.760 55.531 56.287 0.006 0.000 1.003 225 K CB -0.194 32.308 32.500 0.004 0.000 1.495 225 K HN 0.595 nan 8.250 nan 0.000 0.641 226 L N 1.908 123.088 121.223 -0.071 0.000 3.677 226 L HA -0.210 4.129 4.340 -0.003 0.000 0.464 226 L C -0.880 175.831 176.870 -0.265 0.000 1.278 226 L CA 0.282 55.060 54.840 -0.103 0.000 0.806 226 L CB -1.947 40.086 42.059 -0.043 0.000 1.610 226 L HN 0.486 nan 8.230 nan 0.000 0.867 227 H N -0.627 118.153 119.070 -0.484 0.000 2.782 227 H HA 0.579 5.134 4.556 -0.003 0.000 0.285 227 H C 0.014 175.129 175.328 -0.354 0.000 1.093 227 H CA -0.328 55.239 56.048 -0.801 0.000 1.410 227 H CB 0.933 29.648 29.762 -1.745 0.000 1.439 227 H HN 0.042 nan 8.280 nan 0.000 0.469 228 V N 3.962 123.886 119.914 0.015 0.000 2.540 228 V HA 0.321 4.440 4.120 -0.003 0.000 0.302 228 V C 0.102 176.486 176.094 0.483 0.000 1.035 228 V CA -0.761 61.693 62.300 0.257 0.000 0.873 228 V CB 2.105 34.036 31.823 0.180 0.000 0.992 228 V HN 0.765 nan 8.190 nan 0.000 0.428 229 T N 6.421 121.286 114.554 0.520 0.000 2.770 229 T HA 0.717 5.065 4.350 -0.003 0.000 0.283 229 T C -0.643 174.208 174.700 0.253 0.000 0.988 229 T CA -0.257 62.142 62.100 0.497 0.000 0.957 229 T CB 0.850 70.003 68.868 0.474 0.000 0.930 229 T HN 0.310 nan 8.240 nan 0.000 0.443 230 L N 5.491 126.830 121.223 0.194 0.000 2.343 230 L HA 0.712 5.050 4.340 -0.003 0.000 0.278 230 L C -0.678 176.122 176.870 -0.117 0.000 0.996 230 L CA -0.728 54.135 54.840 0.038 0.000 0.831 230 L CB 0.688 42.871 42.059 0.205 0.000 1.232 230 L HN 0.669 nan 8.230 nan 0.000 0.413 231 F N 0.971 120.709 119.950 -0.353 0.000 2.601 231 F HA 0.630 5.154 4.527 -0.005 0.000 0.309 231 F C 0.536 176.107 175.800 -0.383 0.000 1.089 231 F CA -1.191 56.423 58.000 -0.642 0.000 0.940 231 F CB 1.388 39.556 39.000 -1.388 0.000 1.273 231 F HN 0.355 nan 8.300 nan 0.000 0.450 232 N N 0.327 118.967 118.700 -0.100 0.000 2.778 232 N HA -0.236 4.503 4.740 -0.003 0.000 0.249 232 N C -0.689 174.663 175.510 -0.263 0.000 1.069 232 N CA 1.100 54.086 53.050 -0.107 0.000 0.831 232 N CB -1.441 37.060 38.487 0.024 0.000 1.142 232 N HN 0.764 nan 8.380 nan 0.000 0.573 233 N N 0.095 118.579 118.700 -0.361 0.000 2.379 233 N HA 0.450 5.189 4.740 -0.003 0.000 0.260 233 N C 0.005 175.149 175.510 -0.610 0.000 1.254 233 N CA -0.074 52.653 53.050 -0.538 0.000 0.958 233 N CB 1.248 39.330 38.487 -0.675 0.000 1.208 233 N HN -0.129 nan 8.380 nan 0.000 0.532 234 V N 1.719 121.178 119.914 -0.758 0.000 2.524 234 V HA 0.337 4.456 4.120 -0.003 0.000 0.297 234 V C -1.182 174.456 176.094 -0.760 0.000 1.035 234 V CA -0.605 61.323 62.300 -0.620 0.000 0.867 234 V CB 0.738 32.351 31.823 -0.350 0.000 1.004 234 V HN 0.425 nan 8.190 nan 0.000 0.426 235 F N 3.652 123.356 119.950 -0.411 0.000 2.303 235 F HA 0.484 5.011 4.527 0.001 0.000 0.368 235 F C 0.405 176.113 175.800 -0.154 0.000 1.105 235 F CA -0.435 57.390 58.000 -0.291 0.000 1.153 235 F CB 0.904 39.688 39.000 -0.361 0.000 1.362 235 F HN 0.507 nan 8.300 nan 0.000 0.511 236 N N 2.518 121.206 118.700 -0.020 0.000 2.372 236 N HA 0.405 5.144 4.740 -0.003 0.000 0.291 236 N C 0.097 175.596 175.510 -0.018 0.000 1.024 236 N CA -0.500 52.544 53.050 -0.011 0.000 0.873 236 N CB 0.779 39.232 38.487 -0.057 0.000 1.206 236 N HN 0.391 nan 8.380 nan 0.000 0.486 237 R N 0.373 120.888 120.500 0.026 0.000 3.525 237 R HA -0.124 4.214 4.340 -0.003 0.000 0.276 237 R C -0.731 175.518 176.300 -0.086 0.000 1.116 237 R CA 0.854 56.962 56.100 0.013 0.000 0.745 237 R CB -2.758 27.525 30.300 -0.028 0.000 1.185 237 R HN 0.481 nan 8.270 nan 0.000 0.454 238 V N -2.920 117.006 119.914 0.020 0.000 2.394 238 V HA 0.388 4.506 4.120 -0.003 0.000 0.282 238 V C 1.556 177.686 176.094 0.059 0.000 1.031 238 V CA -0.224 62.072 62.300 -0.007 0.000 0.881 238 V CB 1.999 33.857 31.823 0.059 0.000 0.982 238 V HN 0.192 nan 8.190 nan 0.000 0.451 239 T N 4.367 118.953 114.554 0.052 0.000 2.614 239 T HA -0.060 4.289 4.350 -0.003 0.000 0.263 239 T C 0.583 175.164 174.700 -0.198 0.000 1.055 239 T CA 2.170 64.281 62.100 0.018 0.000 1.162 239 T CB -0.237 68.667 68.868 0.060 0.000 0.863 239 T HN 1.042 nan 8.240 nan 0.000 0.414 240 E N -0.491 119.553 120.200 -0.260 0.000 2.433 240 E HA 0.598 4.947 4.350 -0.003 0.000 0.278 240 E C -1.338 174.982 176.600 -0.466 0.000 0.976 240 E CA -1.212 54.822 56.400 -0.609 0.000 0.793 240 E CB 1.564 30.946 29.700 -0.530 0.000 1.311 240 E HN 0.163 nan 8.360 nan 0.000 0.460 241 R N 0.105 120.187 120.500 -0.696 0.000 2.779 241 R HA -0.135 4.204 4.340 -0.003 0.000 0.301 241 R C 0.043 176.243 176.300 -0.167 0.000 0.963 241 R CA 0.419 56.386 56.100 -0.223 0.000 0.683 241 R CB -2.192 28.072 30.300 -0.060 0.000 1.794 241 R HN 0.762 nan 8.270 nan 0.000 0.458 242 A N 3.193 125.881 122.820 -0.219 0.000 2.618 242 A HA 0.287 4.606 4.320 -0.003 0.000 0.199 242 A C -1.690 175.840 177.584 -0.090 0.000 1.666 242 A CA 0.532 52.335 52.037 -0.390 0.000 0.621 242 A CB -0.219 18.516 19.000 -0.442 0.000 1.172 242 A HN 0.358 nan 8.150 nan 0.000 0.489 243 P HA 0.393 nan 4.420 nan 0.000 0.300 243 P C -1.006 176.408 177.300 0.190 0.000 1.326 243 P CA -0.375 62.823 63.100 0.163 0.000 0.844 243 P CB 1.222 33.072 31.700 0.250 0.000 0.992 244 R N 3.216 123.793 120.500 0.129 0.000 2.246 244 R HA 0.570 4.908 4.340 -0.003 0.000 0.332 244 R C -1.464 174.874 176.300 0.063 0.000 0.974 244 R CA -0.663 55.508 56.100 0.119 0.000 0.837 244 R CB 0.744 31.068 30.300 0.040 0.000 1.145 244 R HN 0.342 nan 8.270 nan 0.000 0.467 245 V N 5.304 125.260 119.914 0.070 0.000 2.735 245 V HA 0.591 4.710 4.120 -0.003 0.000 0.310 245 V C -1.040 175.051 176.094 -0.005 0.000 1.061 245 V CA -0.854 61.473 62.300 0.046 0.000 0.913 245 V CB 2.063 33.927 31.823 0.070 0.000 1.005 245 V HN 0.804 nan 8.190 nan 0.000 0.428 246 R N 4.799 125.295 120.500 -0.007 0.000 2.494 246 R HA 0.551 4.889 4.340 -0.003 0.000 0.305 246 R C -0.293 175.979 176.300 -0.047 0.000 0.959 246 R CA -0.372 55.662 56.100 -0.110 0.000 0.864 246 R CB 1.384 31.689 30.300 0.009 0.000 1.159 246 R HN 0.905 nan 8.270 nan 0.000 0.446 247 Y N -0.346 119.930 120.300 -0.039 0.000 2.902 247 Y HA -0.366 4.182 4.550 -0.003 0.000 0.486 247 Y C 1.371 177.198 175.900 -0.122 0.000 1.163 247 Y CA 1.698 59.756 58.100 -0.070 0.000 2.765 247 Y CB -1.866 36.560 38.460 -0.058 0.000 0.870 247 Y HN 0.879 nan 8.280 nan 0.000 0.536 248 G N 0.094 108.901 108.800 0.011 0.000 2.846 248 G HA2 0.283 4.242 3.960 -0.003 0.000 0.257 248 G HA3 0.283 4.242 3.960 -0.003 0.000 0.257 248 G C 0.096 174.886 174.900 -0.183 0.000 1.253 248 G CA 0.563 45.601 45.100 -0.104 0.000 0.918 248 G HN 0.395 nan 8.290 nan 0.000 0.597 249 S N 0.391 115.930 115.700 -0.269 0.000 2.216 249 S HA 0.259 4.727 4.470 -0.003 0.000 0.156 249 S C -0.069 174.571 174.600 0.066 0.000 1.665 249 S CA -0.534 57.566 58.200 -0.167 0.000 1.262 249 S CB 0.259 63.188 63.200 -0.452 0.000 1.207 249 S HN 0.422 nan 8.310 nan 0.000 0.427 250 I N 2.668 123.345 120.570 0.179 0.000 2.575 250 I HA 0.199 4.367 4.170 -0.003 0.000 0.285 250 I C 0.800 177.143 176.117 0.377 0.000 1.085 250 I CA 0.088 61.548 61.300 0.268 0.000 1.403 250 I CB -0.114 38.019 38.000 0.223 0.000 1.409 250 I HN 0.621 nan 8.210 nan 0.000 0.557 251 H N 4.020 123.278 119.070 0.312 0.000 2.791 251 H HA 0.304 4.859 4.556 -0.001 0.000 0.272 251 H C -0.883 174.648 175.328 0.338 0.000 1.188 251 H CA -0.198 56.016 56.048 0.278 0.000 1.436 251 H CB 1.017 31.009 29.762 0.383 0.000 1.467 251 H HN 0.604 nan 8.280 nan 0.000 0.500 252 S N 6.121 122.006 115.700 0.309 0.000 2.448 252 S HA 0.378 4.846 4.470 -0.003 0.000 0.320 252 S C -0.928 173.869 174.600 0.328 0.000 1.071 252 S CA -0.717 57.676 58.200 0.322 0.000 1.113 252 S CB -0.324 63.216 63.200 0.566 0.000 0.972 252 S HN 0.540 nan 8.310 nan 0.000 0.465 253 F N 2.888 122.888 119.950 0.084 0.000 2.578 253 F HA 0.653 5.179 4.527 -0.002 0.000 0.311 253 F C 0.074 175.965 175.800 0.151 0.000 1.094 253 F CA -1.067 56.986 58.000 0.087 0.000 0.923 253 F CB 0.658 39.622 39.000 -0.060 0.000 1.230 253 F HN 0.456 nan 8.300 nan 0.000 0.450 254 N N 1.640 120.504 118.700 0.273 0.000 2.740 254 N HA -0.233 4.506 4.740 -0.003 0.000 0.248 254 N C -1.309 174.222 175.510 0.036 0.000 1.062 254 N CA 0.653 53.796 53.050 0.155 0.000 0.704 254 N CB -1.180 37.423 38.487 0.194 0.000 0.968 254 N HN 0.734 nan 8.380 nan 0.000 0.547 255 N N -0.611 118.134 118.700 0.075 0.000 2.472 255 N HA 0.522 5.261 4.740 -0.003 0.000 0.289 255 N C -0.315 175.144 175.510 -0.085 0.000 1.156 255 N CA -0.381 52.646 53.050 -0.039 0.000 0.940 255 N CB 1.761 40.276 38.487 0.046 0.000 1.200 255 N HN -0.127 nan 8.380 nan 0.000 0.511 256 V N 2.477 122.241 119.914 -0.250 0.000 2.350 256 V HA 0.398 4.517 4.120 -0.003 0.000 0.285 256 V C -0.984 174.961 176.094 -0.249 0.000 1.014 256 V CA -0.541 61.655 62.300 -0.174 0.000 0.831 256 V CB 0.016 31.758 31.823 -0.134 0.000 1.000 256 V HN 0.421 nan 8.190 nan 0.000 0.433 257 F N 4.064 123.938 119.950 -0.128 0.000 2.427 257 F HA 0.650 5.176 4.527 -0.001 0.000 0.346 257 F C 0.238 176.022 175.800 -0.027 0.000 1.120 257 F CA -0.640 57.350 58.000 -0.017 0.000 1.033 257 F CB 1.529 40.505 39.000 -0.040 0.000 1.126 257 F HN 0.287 nan 8.300 nan 0.000 0.462 258 K N 2.523 123.007 120.400 0.141 0.000 2.601 258 K HA 0.732 5.050 4.320 -0.003 0.000 0.249 258 K C -0.752 175.872 176.600 0.041 0.000 0.966 258 K CA -0.374 55.946 56.287 0.055 0.000 0.827 258 K CB 1.545 34.056 32.500 0.019 0.000 1.178 258 K HN 0.867 nan 8.250 nan 0.000 0.437 259 G N 1.491 110.275 108.800 -0.026 0.000 2.846 259 G HA2 0.389 4.347 3.960 -0.003 0.000 0.299 259 G HA3 0.389 4.347 3.960 -0.003 0.000 0.299 259 G C -1.825 173.060 174.900 -0.026 0.000 1.242 259 G CA -0.339 44.764 45.100 0.005 0.000 0.800 259 G HN 0.495 nan 8.290 nan 0.000 0.538 260 D N -1.343 119.082 120.400 0.043 0.000 2.738 260 D HA 0.485 5.123 4.640 -0.003 0.000 0.218 260 D C 0.862 177.233 176.300 0.119 0.000 1.345 260 D CA 0.171 54.200 54.000 0.048 0.000 0.943 260 D CB 1.568 42.399 40.800 0.052 0.000 1.514 260 D HN 0.598 nan 8.370 nan 0.000 0.585 261 A N 3.876 126.769 122.820 0.122 0.000 2.234 261 A HA -0.111 4.208 4.320 -0.003 0.000 0.216 261 A C 1.336 178.986 177.584 0.111 0.000 1.167 261 A CA 1.165 53.305 52.037 0.172 0.000 0.698 261 A CB -0.046 19.046 19.000 0.153 0.000 0.779 261 A HN 0.488 nan 8.150 nan 0.000 0.475 262 K N -0.129 120.320 120.400 0.082 0.000 2.506 262 K HA 0.080 4.399 4.320 -0.003 0.000 0.204 262 K C -0.456 176.174 176.600 0.051 0.000 1.045 262 K CA -0.385 55.936 56.287 0.057 0.000 1.074 262 K CB 0.440 32.965 32.500 0.042 0.000 0.842 262 K HN 0.412 nan 8.250 nan 0.000 0.514 263 D N 2.539 122.981 120.400 0.070 0.000 2.548 263 D HA -0.055 4.584 4.640 -0.003 0.000 0.231 263 D C -1.265 175.052 176.300 0.028 0.000 1.142 263 D CA -0.704 53.335 54.000 0.064 0.000 0.866 263 D CB 1.227 42.093 40.800 0.110 0.000 1.190 263 D HN 0.031 nan 8.370 nan 0.000 0.469 264 P HA -0.091 nan 4.420 nan 0.000 0.219 264 P C 1.257 178.506 177.300 -0.085 0.000 1.150 264 P CA 0.624 63.708 63.100 -0.028 0.000 0.814 264 P CB 0.550 32.236 31.700 -0.024 0.000 0.787 265 V N -2.280 117.555 119.914 -0.132 0.000 2.743 265 V HA 0.074 4.192 4.120 -0.003 0.000 0.237 265 V C 0.581 176.376 176.094 -0.498 0.000 1.113 265 V CA 0.754 62.835 62.300 -0.365 0.000 1.141 265 V CB -0.655 30.864 31.823 -0.506 0.000 0.873 265 V HN -0.123 nan 8.190 nan 0.000 0.486 266 Y N 1.232 121.528 120.300 -0.006 0.000 2.842 266 Y HA 0.549 5.098 4.550 -0.002 0.000 0.334 266 Y C 0.442 176.363 175.900 0.035 0.000 1.019 266 Y CA -0.657 57.444 58.100 0.002 0.000 1.258 266 Y CB 0.342 38.803 38.460 0.003 0.000 1.106 266 Y HN 0.019 nan 8.280 nan 0.000 0.545 267 R N 2.097 122.667 120.500 0.116 0.000 2.370 267 R HA 0.079 4.417 4.340 -0.003 0.000 0.309 267 R C -0.626 175.757 176.300 0.138 0.000 1.059 267 R CA -0.516 55.654 56.100 0.116 0.000 0.981 267 R CB 0.245 30.584 30.300 0.065 0.000 0.972 267 R HN 0.610 nan 8.270 nan 0.000 0.437 268 Y N 4.087 124.418 120.300 0.051 0.000 2.721 268 Y HA -0.148 4.402 4.550 -0.001 0.000 0.329 268 Y C 0.522 176.439 175.900 0.029 0.000 1.211 268 Y CA 0.833 58.952 58.100 0.031 0.000 1.512 268 Y CB 0.781 39.265 38.460 0.040 0.000 1.249 268 Y HN 0.659 nan 8.280 nan 0.000 0.549 269 Q N 5.465 124.938 119.800 -0.546 0.000 2.581 269 Q HA 0.125 4.464 4.340 -0.003 0.000 0.222 269 Q C -0.920 174.804 176.000 -0.460 0.000 0.904 269 Q CA 0.882 56.501 55.803 -0.306 0.000 0.923 269 Q CB 0.628 29.314 28.738 -0.086 0.000 1.117 269 Q HN 0.801 nan 8.270 nan 0.000 0.618 270 Y N -4.035 115.711 120.300 -0.923 0.000 2.852 270 Y HA 0.548 5.097 4.550 -0.002 0.000 0.350 270 Y C 0.252 175.819 175.900 -0.555 0.000 1.272 270 Y CA -0.779 56.880 58.100 -0.735 0.000 1.086 270 Y CB 0.275 38.544 38.460 -0.319 0.000 1.408 270 Y HN -0.240 nan 8.280 nan 0.000 0.447 271 S N -0.369 115.187 115.700 -0.239 0.000 2.942 271 S HA 0.351 4.819 4.470 -0.003 0.000 0.220 271 S C -0.538 173.901 174.600 -0.268 0.000 0.945 271 S CA 0.030 58.003 58.200 -0.377 0.000 0.851 271 S CB 0.042 62.843 63.200 -0.666 0.000 0.820 271 S HN 0.385 nan 8.310 nan 0.000 0.624 272 F N 2.134 122.089 119.950 0.007 0.000 2.420 272 F HA 0.594 5.119 4.527 -0.003 0.000 0.352 272 F C 0.898 176.741 175.800 0.071 0.000 1.108 272 F CA -1.091 56.900 58.000 -0.016 0.000 1.162 272 F CB 0.499 39.342 39.000 -0.262 0.000 1.118 272 F HN 0.175 nan 8.300 nan 0.000 0.510 273 G N 5.053 114.081 108.800 0.380 0.000 2.671 273 G HA2 0.503 4.461 3.960 -0.003 0.000 0.318 273 G HA3 0.503 4.461 3.960 -0.003 0.000 0.318 273 G C -0.681 174.382 174.900 0.271 0.000 1.250 273 G CA -0.538 44.765 45.100 0.337 0.000 1.028 273 G HN 0.407 nan 8.290 nan 0.000 0.501 274 I N 3.431 124.107 120.570 0.176 0.000 2.389 274 I HA 0.228 4.397 4.170 -0.003 0.000 0.295 274 I C 1.197 177.460 176.117 0.243 0.000 1.117 274 I CA -0.486 60.905 61.300 0.151 0.000 1.317 274 I CB 0.047 38.107 38.000 0.100 0.000 1.431 274 I HN 0.363 nan 8.210 nan 0.000 0.521 275 G N 5.034 113.923 108.800 0.148 0.000 2.531 275 G HA2 0.330 4.288 3.960 -0.003 0.000 0.281 275 G HA3 0.330 4.288 3.960 -0.003 0.000 0.281 275 G C -0.304 174.582 174.900 -0.023 0.000 1.382 275 G CA -0.417 44.738 45.100 0.091 0.000 1.045 275 G HN 0.498 nan 8.290 nan 0.000 0.533 276 T N 0.987 115.486 114.554 -0.091 0.000 2.831 276 T HA 0.271 4.619 4.350 -0.003 0.000 0.291 276 T C 0.941 175.370 174.700 -0.451 0.000 0.981 276 T CA 1.133 63.116 62.100 -0.196 0.000 1.174 276 T CB 0.461 69.231 68.868 -0.162 0.000 0.929 276 T HN 0.818 nan 8.240 nan 0.000 0.532 277 S N 0.902 116.390 115.700 -0.353 0.000 3.521 277 S HA -0.138 4.330 4.470 -0.003 0.000 0.328 277 S C 0.933 175.317 174.600 -0.360 0.000 1.165 277 S CA 0.606 58.558 58.200 -0.413 0.000 0.941 277 S CB -1.462 61.310 63.200 -0.714 0.000 0.951 277 S HN 1.201 nan 8.310 nan 0.000 0.539 278 G N 0.507 109.173 108.800 -0.223 0.000 2.462 278 G HA2 0.670 4.629 3.960 -0.003 0.000 0.319 278 G HA3 0.670 4.629 3.960 -0.003 0.000 0.319 278 G C -0.381 174.479 174.900 -0.067 0.000 1.171 278 G CA 0.058 45.081 45.100 -0.129 0.000 0.920 278 G HN 0.948 nan 8.290 nan 0.000 0.499 279 S N -1.089 114.588 115.700 -0.038 0.000 2.603 279 S HA 0.590 5.059 4.470 -0.003 0.000 0.274 279 S C -1.148 173.558 174.600 0.176 0.000 1.168 279 S CA -0.691 57.503 58.200 -0.009 0.000 0.963 279 S CB 1.708 64.757 63.200 -0.252 0.000 1.078 279 S HN 0.617 nan 8.310 nan 0.000 0.477 280 V N 3.094 123.182 119.914 0.290 0.000 2.604 280 V HA 0.631 4.750 4.120 -0.003 0.000 0.305 280 V C -1.016 175.202 176.094 0.208 0.000 1.043 280 V CA -0.711 61.755 62.300 0.277 0.000 0.888 280 V CB 1.714 33.630 31.823 0.155 0.000 0.995 280 V HN 0.878 nan 8.190 nan 0.000 0.429 281 L N 4.449 125.658 121.223 -0.024 0.000 2.384 281 L HA 0.593 4.932 4.340 -0.003 0.000 0.261 281 L C 0.050 176.866 176.870 -0.090 0.000 1.024 281 L CA 0.381 55.038 54.840 -0.306 0.000 0.899 281 L CB 1.405 42.956 42.059 -0.848 0.000 1.243 281 L HN 0.668 nan 8.230 nan 0.000 0.449 282 S N 4.210 119.800 115.700 -0.183 0.000 2.499 282 S HA 0.657 5.126 4.470 -0.003 0.000 0.279 282 S C -0.566 174.096 174.600 0.103 0.000 1.219 282 S CA -0.281 57.918 58.200 -0.002 0.000 1.062 282 S CB 0.509 63.735 63.200 0.044 0.000 0.978 282 S HN 0.718 nan 8.310 nan 0.000 0.489 283 E N 2.147 122.494 120.200 0.244 0.000 2.321 283 E HA 0.459 4.807 4.350 -0.003 0.000 0.278 283 E C 0.107 176.880 176.600 0.288 0.000 0.902 283 E CA -0.736 55.803 56.400 0.232 0.000 0.758 283 E CB 1.510 31.344 29.700 0.224 0.000 1.213 283 E HN 0.929 nan 8.360 nan 0.000 0.426 284 G N 2.890 111.825 108.800 0.224 0.000 2.390 284 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.299 284 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.299 284 G C -0.233 174.793 174.900 0.210 0.000 1.002 284 G CA 0.247 45.470 45.100 0.206 0.000 0.979 284 G HN 0.426 nan 8.290 nan 0.000 0.513 285 N N -0.414 118.420 118.700 0.223 0.000 2.492 285 N HA 0.520 5.259 4.740 -0.003 0.000 0.289 285 N C -0.313 175.199 175.510 0.003 0.000 1.133 285 N CA -0.095 53.034 53.050 0.132 0.000 0.961 285 N CB 1.707 40.285 38.487 0.153 0.000 1.186 285 N HN 0.187 nan 8.380 nan 0.000 0.493 286 S N 1.320 116.965 115.700 -0.091 0.000 2.474 286 S HA 0.524 4.992 4.470 -0.003 0.000 0.321 286 S C -1.293 173.196 174.600 -0.184 0.000 1.080 286 S CA -0.617 57.551 58.200 -0.052 0.000 1.106 286 S CB -0.329 62.875 63.200 0.007 0.000 0.984 286 S HN 0.305 nan 8.310 nan 0.000 0.464 287 F N 3.391 123.423 119.950 0.136 0.000 2.311 287 F HA 0.315 4.842 4.527 0.000 0.000 0.371 287 F C 0.640 176.442 175.800 0.003 0.000 1.083 287 F CA -0.576 57.460 58.000 0.061 0.000 1.113 287 F CB 1.617 40.602 39.000 -0.026 0.000 1.349 287 F HN 0.364 nan 8.300 nan 0.000 0.470 288 T N 5.189 119.818 114.554 0.125 0.000 3.029 288 T HA 0.430 4.778 4.350 -0.003 0.000 0.346 288 T C -0.106 174.574 174.700 -0.034 0.000 1.211 288 T CA -0.325 61.803 62.100 0.046 0.000 1.009 288 T CB 0.060 68.947 68.868 0.033 0.000 1.084 288 T HN 0.100 nan 8.240 nan 0.000 0.536 289 I N 3.093 123.612 120.570 -0.085 0.000 2.359 289 I HA 0.441 4.610 4.170 -0.003 0.000 0.284 289 I C 0.832 176.898 176.117 -0.085 0.000 1.018 289 I CA -1.481 59.700 61.300 -0.198 0.000 1.173 289 I CB 0.188 37.952 38.000 -0.393 0.000 1.326 289 I HN 0.539 nan 8.210 nan 0.000 0.462 290 A N 5.938 128.728 122.820 -0.050 0.000 2.498 290 A HA 0.199 4.517 4.320 -0.003 0.000 0.239 290 A C 1.051 178.636 177.584 0.001 0.000 1.068 290 A CA 0.229 52.259 52.037 -0.010 0.000 0.766 290 A CB -0.125 18.878 19.000 0.004 0.000 1.003 290 A HN 0.855 nan 8.150 nan 0.000 0.497 291 N N -1.572 117.135 118.700 0.012 0.000 2.776 291 N HA -0.156 4.583 4.740 -0.003 0.000 0.249 291 N C -0.892 174.635 175.510 0.029 0.000 1.111 291 N CA 1.158 54.223 53.050 0.024 0.000 0.711 291 N CB -1.104 37.404 38.487 0.034 0.000 1.065 291 N HN 0.653 nan 8.380 nan 0.000 0.556 292 L N 0.599 121.833 121.223 0.017 0.000 2.406 292 L HA 0.421 4.760 4.340 -0.003 0.000 0.270 292 L C 0.114 176.996 176.870 0.021 0.000 0.982 292 L CA -0.464 54.391 54.840 0.024 0.000 0.843 292 L CB 1.752 43.816 42.059 0.008 0.000 1.225 292 L HN 0.102 nan 8.230 nan 0.000 0.412 293 S N 3.493 119.208 115.700 0.025 0.000 2.564 293 S HA 0.485 4.953 4.470 -0.003 0.000 0.278 293 S C 1.571 176.185 174.600 0.025 0.000 1.333 293 S CA 0.152 58.366 58.200 0.023 0.000 1.048 293 S CB 1.305 64.519 63.200 0.022 0.000 0.900 293 S HN 0.923 nan 8.310 nan 0.000 0.505 294 A N 3.848 126.684 122.820 0.026 0.000 1.986 294 A HA -0.086 4.233 4.320 -0.003 0.000 0.220 294 A C 2.311 179.912 177.584 0.028 0.000 1.171 294 A CA 2.150 54.205 52.037 0.030 0.000 0.640 294 A CB -1.362 17.657 19.000 0.032 0.000 0.811 294 A HN 1.449 nan 8.150 nan 0.000 0.451 295 S N -1.791 113.924 115.700 0.024 0.000 2.595 295 S HA 0.042 4.511 4.470 -0.003 0.000 0.235 295 S C 0.966 175.578 174.600 0.020 0.000 0.974 295 S CA 0.916 59.128 58.200 0.021 0.000 0.942 295 S CB 0.027 63.237 63.200 0.017 0.000 0.766 295 S HN 0.375 nan 8.310 nan 0.000 0.536 296 K N 0.064 120.477 120.400 0.023 0.000 2.564 296 K HA 0.486 4.805 4.320 -0.003 0.000 0.201 296 K C 1.425 178.040 176.600 0.024 0.000 1.086 296 K CA 0.524 56.824 56.287 0.023 0.000 1.062 296 K CB 0.255 32.771 32.500 0.027 0.000 0.849 296 K HN 0.303 nan 8.250 nan 0.000 0.529 297 A N 0.468 123.301 122.820 0.022 0.000 1.997 297 A HA -0.223 4.095 4.320 -0.003 0.000 0.221 297 A C 1.968 179.551 177.584 -0.003 0.000 1.172 297 A CA 1.691 53.734 52.037 0.009 0.000 0.645 297 A CB -0.953 18.060 19.000 0.022 0.000 0.813 297 A HN 0.409 nan 8.150 nan 0.000 0.454 298 c N -0.535 118.079 118.600 0.024 0.000 2.460 298 c HA 0.003 4.572 4.570 -0.003 0.000 0.291 298 c C 2.364 176.456 174.090 0.004 0.000 1.493 298 c CA 1.099 57.451 56.329 0.038 0.000 1.748 298 c CB -1.735 40.812 42.510 0.060 0.000 1.656 298 c HN 0.719 nan 8.230 nan 0.000 0.576 299 K N 1.454 121.858 120.400 0.006 0.000 2.288 299 K HA -0.081 4.237 4.320 -0.003 0.000 0.201 299 K C 1.918 178.530 176.600 0.021 0.000 1.048 299 K CA 1.368 57.670 56.287 0.025 0.000 0.956 299 K CB 0.036 32.590 32.500 0.089 0.000 0.746 299 K HN 0.480 nan 8.250 nan 0.000 0.461 300 V N -1.323 118.562 119.914 -0.047 0.000 2.759 300 V HA 0.018 4.136 4.120 -0.003 0.000 0.256 300 V C 0.879 176.828 176.094 -0.242 0.000 1.080 300 V CA 0.700 62.894 62.300 -0.176 0.000 1.101 300 V CB 0.050 31.486 31.823 -0.645 0.000 0.698 300 V HN 0.058 nan 8.190 nan 0.000 0.477 301 V N 1.456 121.226 119.914 -0.239 0.000 2.409 301 V HA 0.516 4.635 4.120 -0.003 0.000 0.290 301 V C -0.349 175.606 176.094 -0.231 0.000 1.017 301 V CA -0.837 61.240 62.300 -0.371 0.000 0.841 301 V CB 1.334 32.593 31.823 -0.940 0.000 1.003 301 V HN 0.585 nan 8.190 nan 0.000 0.426 302 K N 5.727 125.930 120.400 -0.329 0.000 2.156 302 K HA 0.601 4.920 4.320 -0.003 0.000 0.250 302 K C -0.475 175.830 176.600 -0.492 0.000 0.955 302 K CA -0.804 55.197 56.287 -0.477 0.000 0.855 302 K CB 1.618 33.571 32.500 -0.912 0.000 1.101 302 K HN 0.671 nan 8.250 nan 0.000 0.434 303 K N 1.882 121.971 120.400 -0.518 0.000 2.106 303 K HA 0.359 4.677 4.320 -0.003 0.000 0.246 303 K C -0.445 175.595 176.600 -0.934 0.000 0.987 303 K CA -0.473 55.568 56.287 -0.409 0.000 0.904 303 K CB 0.771 33.132 32.500 -0.232 0.000 1.071 303 K HN 0.432 nan 8.250 nan 0.000 0.453 304 F N -0.635 119.271 119.950 -0.073 0.000 1.928 304 F HA 0.163 4.688 4.527 -0.003 0.000 0.221 304 F C 0.907 176.668 175.800 -0.064 0.000 1.265 304 F CA -0.512 57.439 58.000 -0.082 0.000 1.270 304 F CB 0.264 39.212 39.000 -0.087 0.000 1.955 304 F HN 0.363 nan 8.300 nan 0.000 0.147 305 N N 0.159 118.953 118.700 0.157 0.000 2.365 305 N HA 0.351 5.090 4.740 -0.003 0.000 0.257 305 N C -0.130 175.386 175.510 0.010 0.000 1.287 305 N CA 0.315 53.391 53.050 0.044 0.000 0.882 305 N CB 1.318 39.818 38.487 0.021 0.000 1.250 305 N HN 0.462 nan 8.380 nan 0.000 0.507 306 G N -0.798 108.029 108.800 0.044 0.000 3.140 306 G HA2 0.497 4.455 3.960 -0.003 0.000 0.271 306 G HA3 0.497 4.455 3.960 -0.003 0.000 0.271 306 G C 0.332 175.286 174.900 0.090 0.000 1.370 306 G CA -0.137 44.985 45.100 0.038 0.000 1.014 306 G HN 0.074 nan 8.290 nan 0.000 0.541 307 S N -2.238 113.547 115.700 0.141 0.000 2.227 307 S HA 0.159 4.628 4.470 -0.003 0.000 0.267 307 S C 0.396 175.203 174.600 0.346 0.000 0.987 307 S CA -0.213 58.141 58.200 0.257 0.000 1.448 307 S CB -0.270 62.992 63.200 0.103 0.000 1.118 307 S HN 0.417 nan 8.310 nan 0.000 0.555 308 I N 3.503 124.179 120.570 0.178 0.000 2.471 308 I HA 0.414 4.582 4.170 -0.003 0.000 0.294 308 I C -0.789 175.446 176.117 0.197 0.000 1.123 308 I CA 0.161 61.543 61.300 0.137 0.000 1.336 308 I CB -0.009 37.987 38.000 -0.007 0.000 1.430 308 I HN 0.364 nan 8.210 nan 0.000 0.533 309 F N 5.645 125.599 119.950 0.007 0.000 2.605 309 F HA 0.487 5.012 4.527 -0.004 0.000 0.320 309 F C -0.950 174.808 175.800 -0.070 0.000 1.159 309 F CA -0.420 57.488 58.000 -0.153 0.000 0.999 309 F CB 1.705 40.325 39.000 -0.632 0.000 1.258 309 F HN 0.167 nan 8.300 nan 0.000 0.464 310 S N 4.416 119.582 115.700 -0.890 0.000 2.557 310 S HA 0.451 4.919 4.470 -0.003 0.000 0.291 310 S C -1.766 172.305 174.600 -0.882 0.000 1.116 310 S CA -0.689 57.090 58.200 -0.701 0.000 0.992 310 S CB 1.885 64.940 63.200 -0.241 0.000 1.028 310 S HN 0.729 nan 8.310 nan 0.000 0.484 311 D N 1.413 121.435 120.400 -0.629 0.000 2.481 311 D HA 0.488 5.127 4.640 -0.003 0.000 0.244 311 D C -1.078 175.164 176.300 -0.096 0.000 1.057 311 D CA -0.459 53.355 54.000 -0.311 0.000 0.848 311 D CB 1.007 41.729 40.800 -0.130 0.000 1.388 311 D HN 0.542 nan 8.370 nan 0.000 0.475 312 N N 1.731 120.428 118.700 -0.004 0.000 2.410 312 N HA 0.443 5.181 4.740 -0.003 0.000 0.287 312 N C -0.030 175.529 175.510 0.082 0.000 1.044 312 N CA -0.749 52.318 53.050 0.028 0.000 0.881 312 N CB 2.069 40.562 38.487 0.010 0.000 1.405 312 N HN 0.649 nan 8.380 nan 0.000 0.490 313 G N 0.990 109.837 108.800 0.077 0.000 2.296 313 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.282 313 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.282 313 G C 0.035 175.015 174.900 0.133 0.000 1.014 313 G CA 0.585 45.740 45.100 0.093 0.000 0.812 313 G HN 0.491 nan 8.290 nan 0.000 0.508 314 S N -1.505 114.305 115.700 0.182 0.000 2.645 314 S HA 0.711 5.179 4.470 -0.003 0.000 0.266 314 S C 0.586 175.325 174.600 0.231 0.000 1.258 314 S CA 0.011 58.360 58.200 0.248 0.000 0.990 314 S CB 2.022 65.468 63.200 0.410 0.000 0.967 314 S HN 1.477 nan 8.310 nan 0.000 0.556 315 V N -0.136 119.925 119.914 0.246 0.000 3.001 315 V HA 0.863 4.982 4.120 -0.003 0.000 0.314 315 V C -1.250 175.005 176.094 0.269 0.000 1.099 315 V CA -1.057 61.366 62.300 0.205 0.000 0.989 315 V CB 1.617 33.521 31.823 0.135 0.000 1.040 315 V HN 0.613 nan 8.190 nan 0.000 0.434 316 L N 3.557 124.896 121.223 0.194 0.000 2.406 316 L HA 0.682 5.020 4.340 -0.003 0.000 0.270 316 L C -0.148 176.787 176.870 0.108 0.000 0.982 316 L CA 0.105 55.051 54.840 0.176 0.000 0.843 316 L CB 0.940 43.072 42.059 0.121 0.000 1.225 316 L HN 0.895 nan 8.230 nan 0.000 0.412 317 N N 4.315 123.072 118.700 0.095 0.000 2.708 317 N HA -0.195 4.543 4.740 -0.003 0.000 0.255 317 N C 0.968 176.513 175.510 0.058 0.000 1.046 317 N CA 1.152 54.239 53.050 0.061 0.000 0.715 317 N CB -1.159 37.355 38.487 0.045 0.000 0.895 317 N HN 1.312 nan 8.380 nan 0.000 0.545 318 G N -1.665 107.173 108.800 0.064 0.000 2.175 318 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.265 318 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.265 318 G C 0.015 174.950 174.900 0.058 0.000 0.979 318 G CA 0.930 46.064 45.100 0.056 0.000 0.663 318 G HN 0.684 nan 8.290 nan 0.000 0.533 319 S N -0.568 115.173 115.700 0.068 0.000 2.570 319 S HA 0.808 5.277 4.470 -0.003 0.000 0.286 319 S C 0.378 175.026 174.600 0.080 0.000 1.099 319 S CA -0.071 58.167 58.200 0.064 0.000 0.913 319 S CB 1.963 65.195 63.200 0.053 0.000 1.085 319 S HN 1.643 nan 8.310 nan 0.000 0.480 320 A N 1.668 124.532 122.820 0.073 0.000 2.561 320 A HA 0.430 4.748 4.320 -0.003 0.000 0.234 320 A C 0.481 178.117 177.584 0.086 0.000 1.055 320 A CA -0.118 51.968 52.037 0.082 0.000 0.756 320 A CB -0.496 18.542 19.000 0.065 0.000 0.986 320 A HN 1.047 nan 8.150 nan 0.000 0.505 321 V N -0.388 119.589 119.914 0.105 0.000 3.193 321 V HA 0.818 4.936 4.120 -0.003 0.000 0.320 321 V C -0.234 175.913 176.094 0.088 0.000 1.112 321 V CA -0.763 61.596 62.300 0.099 0.000 1.026 321 V CB 1.996 33.892 31.823 0.123 0.000 1.128 321 V HN 0.826 nan 8.190 nan 0.000 0.452 322 D N 0.612 121.061 120.400 0.082 0.000 2.323 322 D HA 0.321 4.959 4.640 -0.003 0.000 0.242 322 D C -0.086 176.270 176.300 0.094 0.000 1.347 322 D CA -0.272 53.774 54.000 0.077 0.000 0.988 322 D CB 1.545 42.381 40.800 0.060 0.000 1.314 322 D HN 0.613 nan 8.370 nan 0.000 0.564 323 L N 2.408 123.705 121.223 0.124 0.000 2.611 323 L HA 0.031 4.369 4.340 -0.003 0.000 0.229 323 L C 2.385 179.378 176.870 0.205 0.000 1.137 323 L CA 0.104 55.056 54.840 0.186 0.000 0.901 323 L CB -0.030 42.200 42.059 0.284 0.000 1.098 323 L HN 0.294 nan 8.230 nan 0.000 0.456 324 S N 0.042 115.821 115.700 0.132 0.000 2.400 324 S HA -0.150 4.318 4.470 -0.003 0.000 0.232 324 S C 1.886 176.553 174.600 0.111 0.000 1.025 324 S CA 1.255 59.524 58.200 0.115 0.000 0.993 324 S CB -0.623 62.617 63.200 0.067 0.000 0.808 324 S HN 0.447 nan 8.310 nan 0.000 0.478 325 G N -0.343 108.513 108.800 0.093 0.000 2.920 325 G HA2 0.033 3.991 3.960 -0.003 0.000 0.208 325 G HA3 0.033 3.991 3.960 -0.003 0.000 0.208 325 G C 1.040 175.969 174.900 0.048 0.000 1.159 325 G CA 0.456 45.590 45.100 0.057 0.000 0.784 325 G HN 0.653 nan 8.290 nan 0.000 0.535 326 c N 0.466 119.138 118.600 0.121 0.000 2.539 326 c HA 0.444 5.012 4.570 -0.003 0.000 0.271 326 c C 1.881 175.854 174.090 -0.196 0.000 1.412 326 c CA -0.283 56.100 56.329 0.090 0.000 1.729 326 c CB -1.180 41.573 42.510 0.405 0.000 1.739 326 c HN 0.750 nan 8.230 nan 0.000 0.570 327 G N 0.793 109.522 108.800 -0.117 0.000 2.462 327 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.283 327 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.283 327 G C -0.648 173.952 174.900 -0.499 0.000 1.043 327 G CA -0.353 44.592 45.100 -0.258 0.000 1.300 327 G HN 0.422 nan 8.290 nan 0.000 0.518 328 F N -0.133 119.849 119.950 0.053 0.000 2.613 328 F HA 0.718 5.244 4.527 -0.002 0.000 0.314 328 F C 0.671 176.501 175.800 0.049 0.000 1.075 328 F CA -0.789 57.255 58.000 0.074 0.000 0.945 328 F CB 2.060 41.169 39.000 0.182 0.000 1.310 328 F HN 0.196 nan 8.300 nan 0.000 0.467 329 S N 0.693 116.537 115.700 0.240 0.000 2.632 329 S HA 0.706 5.175 4.470 -0.003 0.000 0.271 329 S C -0.080 174.592 174.600 0.120 0.000 1.260 329 S CA -0.705 57.571 58.200 0.127 0.000 1.010 329 S CB 1.363 64.607 63.200 0.074 0.000 0.965 329 S HN 0.751 nan 8.310 nan 0.000 0.534 330 A N 1.255 124.119 122.820 0.073 0.000 2.386 330 A HA 0.344 4.662 4.320 -0.003 0.000 0.248 330 A C -0.651 176.980 177.584 0.077 0.000 1.082 330 A CA -0.186 51.889 52.037 0.063 0.000 0.789 330 A CB -0.171 18.856 19.000 0.045 0.000 1.025 330 A HN 0.761 nan 8.150 nan 0.000 0.490 331 Y N 2.273 122.546 120.300 -0.046 0.000 2.585 331 Y HA 0.271 4.820 4.550 -0.002 0.000 0.354 331 Y C 1.676 177.559 175.900 -0.029 0.000 1.024 331 Y CA 0.457 58.533 58.100 -0.040 0.000 1.321 331 Y CB 0.423 38.841 38.460 -0.071 0.000 1.151 331 Y HN 0.742 nan 8.280 nan 0.000 0.525 332 T N -0.514 114.069 114.554 0.048 0.000 3.057 332 T HA 0.123 4.472 4.350 -0.003 0.000 0.254 332 T C 0.813 175.565 174.700 0.086 0.000 1.094 332 T CA 0.118 62.257 62.100 0.066 0.000 1.088 332 T CB -0.126 68.748 68.868 0.010 0.000 0.934 332 T HN 0.421 nan 8.240 nan 0.000 0.497 333 S N 1.929 117.646 115.700 0.029 0.000 2.579 333 S HA 0.341 4.809 4.470 -0.003 0.000 0.275 333 S C 0.298 175.063 174.600 0.275 0.000 1.345 333 S CA -0.544 57.716 58.200 0.100 0.000 1.031 333 S CB 0.482 63.668 63.200 -0.024 0.000 0.892 333 S HN 0.257 nan 8.310 nan 0.000 0.529 334 K N 1.654 122.168 120.400 0.190 0.000 2.118 334 K HA 0.379 4.698 4.320 -0.003 0.000 0.264 334 K C -0.332 176.336 176.600 0.113 0.000 1.000 334 K CA -0.476 55.887 56.287 0.127 0.000 0.929 334 K CB 0.453 32.996 32.500 0.071 0.000 1.021 334 K HN 0.391 nan 8.250 nan 0.000 0.463 335 I N 5.391 125.908 120.570 -0.087 0.000 2.306 335 I HA 0.106 4.275 4.170 -0.003 0.000 0.288 335 I C -0.937 174.947 176.117 -0.388 0.000 1.036 335 I CA -2.326 58.742 61.300 -0.386 0.000 1.221 335 I CB 0.853 38.464 38.000 -0.648 0.000 1.385 335 I HN 0.353 nan 8.210 nan 0.000 0.472 336 P HA -0.158 nan 4.420 nan 0.000 0.216 336 P C 0.166 177.390 177.300 -0.127 0.000 1.150 336 P CA 1.388 64.391 63.100 -0.160 0.000 0.837 336 P CB -0.002 31.660 31.700 -0.063 0.000 0.786 337 Y N -0.781 119.412 120.300 -0.178 0.000 2.316 337 Y HA 0.544 5.092 4.550 -0.003 0.000 0.324 337 Y C 0.730 176.646 175.900 0.027 0.000 1.267 337 Y CA -1.890 56.157 58.100 -0.088 0.000 1.311 337 Y CB 0.016 38.393 38.460 -0.139 0.000 1.267 337 Y HN -0.296 nan 8.280 nan 0.000 0.516 338 I N 3.332 124.017 120.570 0.192 0.000 2.428 338 I HA 0.220 4.388 4.170 -0.003 0.000 0.289 338 I C -0.904 175.351 176.117 0.231 0.000 1.019 338 I CA -0.605 60.757 61.300 0.105 0.000 1.351 338 I CB 0.699 38.713 38.000 0.024 0.000 1.412 338 I HN 0.796 nan 8.210 nan 0.000 0.513 339 Y N 2.918 123.164 120.300 -0.091 0.000 2.597 339 Y HA 0.562 5.110 4.550 -0.004 0.000 0.340 339 Y C -1.515 174.263 175.900 -0.203 0.000 1.097 339 Y CA -1.897 56.119 58.100 -0.140 0.000 1.037 339 Y CB 1.059 39.393 38.460 -0.210 0.000 1.305 339 Y HN 0.436 nan 8.280 nan 0.000 0.463 340 D N 1.712 122.049 120.400 -0.104 0.000 2.453 340 D HA 0.345 4.983 4.640 -0.003 0.000 0.238 340 D C -1.602 174.674 176.300 -0.041 0.000 1.088 340 D CA -0.496 53.420 54.000 -0.140 0.000 0.854 340 D CB 1.673 42.435 40.800 -0.063 0.000 1.076 340 D HN 0.744 nan 8.370 nan 0.000 0.533 341 V N 5.155 125.008 119.914 -0.102 0.000 2.372 341 V HA 0.260 4.378 4.120 -0.003 0.000 0.261 341 V C -0.231 175.908 176.094 0.074 0.000 1.055 341 V CA -0.233 62.105 62.300 0.063 0.000 0.930 341 V CB 0.542 32.393 31.823 0.046 0.000 1.031 341 V HN 0.524 nan 8.190 nan 0.000 0.479 342 Q N 8.741 128.615 119.800 0.125 0.000 2.352 342 Q HA 0.298 4.636 4.340 -0.003 0.000 0.260 342 Q C -2.222 173.829 176.000 0.085 0.000 0.976 342 Q CA -1.570 54.283 55.803 0.083 0.000 0.881 342 Q CB 0.550 29.340 28.738 0.087 0.000 1.235 342 Q HN 0.600 nan 8.270 nan 0.000 0.419 343 P HA -0.063 nan 4.420 nan 0.000 0.266 343 P C -0.684 176.655 177.300 0.066 0.000 1.215 343 P CA -0.145 62.989 63.100 0.058 0.000 0.763 343 P CB 0.448 32.172 31.700 0.039 0.000 0.806 344 M N 5.042 124.690 119.600 0.080 0.000 2.303 344 M HA 0.144 4.622 4.480 -0.003 0.000 0.350 344 M C 0.030 176.366 176.300 0.061 0.000 1.518 344 M CA 0.880 56.225 55.300 0.076 0.000 1.070 344 M CB -0.637 32.018 32.600 0.091 0.000 1.910 344 M HN 0.503 nan 8.290 nan 0.000 0.458 345 T N 0.525 115.109 114.554 0.050 0.000 2.865 345 T HA 0.460 4.809 4.350 -0.003 0.000 0.294 345 T C 0.806 175.526 174.700 0.034 0.000 1.119 345 T CA -0.483 61.642 62.100 0.041 0.000 1.007 345 T CB 1.105 69.994 68.868 0.035 0.000 1.225 345 T HN 0.518 nan 8.240 nan 0.000 0.515 346 T N 0.985 115.557 114.554 0.030 0.000 2.720 346 T HA -0.091 4.257 4.350 -0.003 0.000 0.268 346 T C 1.621 176.332 174.700 0.020 0.000 1.037 346 T CA 2.074 64.189 62.100 0.024 0.000 1.144 346 T CB -0.459 68.422 68.868 0.022 0.000 0.864 346 T HN 0.735 nan 8.240 nan 0.000 0.444 347 E N 0.927 121.139 120.200 0.020 0.000 2.023 347 E HA -0.061 4.287 4.350 -0.003 0.000 0.196 347 E C 2.002 178.613 176.600 0.018 0.000 1.003 347 E CA 0.583 56.994 56.400 0.018 0.000 0.809 347 E CB -0.790 28.921 29.700 0.019 0.000 0.755 347 E HN 0.238 nan 8.360 nan 0.000 0.449 348 L N 0.816 122.054 121.223 0.024 0.000 1.956 348 L HA -0.231 4.107 4.340 -0.003 0.000 0.216 348 L C 2.145 179.025 176.870 0.017 0.000 1.073 348 L CA 2.529 57.385 54.840 0.027 0.000 0.762 348 L CB -1.175 40.908 42.059 0.039 0.000 0.889 348 L HN 0.155 nan 8.230 nan 0.000 0.433 349 A N -1.314 121.516 122.820 0.017 0.000 1.917 349 A HA -0.313 4.006 4.320 -0.003 0.000 0.219 349 A C 2.300 179.879 177.584 -0.008 0.000 1.182 349 A CA 2.041 54.080 52.037 0.002 0.000 0.633 349 A CB -0.848 18.157 19.000 0.008 0.000 0.819 349 A HN 0.687 nan 8.150 nan 0.000 0.448 350 Q N -0.139 119.661 119.800 0.001 0.000 2.084 350 Q HA -0.157 4.181 4.340 -0.003 0.000 0.202 350 Q C 2.431 178.428 176.000 -0.006 0.000 0.978 350 Q CA 1.991 57.792 55.803 -0.003 0.000 0.844 350 Q CB -0.456 28.284 28.738 0.004 0.000 0.898 350 Q HN 0.628 nan 8.270 nan 0.000 0.426 351 S N -0.088 115.612 115.700 0.001 0.000 2.355 351 S HA -0.067 4.401 4.470 -0.003 0.000 0.222 351 S C 2.108 176.705 174.600 -0.005 0.000 1.031 351 S CA 0.900 59.102 58.200 0.004 0.000 0.993 351 S CB -0.233 62.975 63.200 0.014 0.000 0.859 351 S HN 0.420 nan 8.310 nan 0.000 0.453 352 I N 1.166 121.728 120.570 -0.013 0.000 2.194 352 I HA -0.211 3.957 4.170 -0.003 0.000 0.246 352 I C 2.538 178.617 176.117 -0.064 0.000 1.093 352 I CA 1.617 62.894 61.300 -0.038 0.000 1.355 352 I CB -0.817 37.154 38.000 -0.047 0.000 1.046 352 I HN 0.358 nan 8.210 nan 0.000 0.413 353 T N 0.188 114.708 114.554 -0.057 0.000 2.684 353 T HA -0.204 4.144 4.350 -0.003 0.000 0.267 353 T C 1.485 176.154 174.700 -0.051 0.000 1.036 353 T CA 1.693 63.753 62.100 -0.066 0.000 1.148 353 T CB -0.336 68.504 68.868 -0.047 0.000 0.863 353 T HN 0.362 nan 8.240 nan 0.000 0.436 354 D N 0.758 121.141 120.400 -0.027 0.000 2.178 354 D HA -0.055 4.584 4.640 -0.003 0.000 0.201 354 D C 1.794 178.093 176.300 -0.001 0.000 0.980 354 D CA 0.956 54.948 54.000 -0.013 0.000 0.842 354 D CB -0.330 40.468 40.800 -0.003 0.000 0.948 354 D HN 0.329 nan 8.370 nan 0.000 0.472 355 N N -0.383 118.319 118.700 0.004 0.000 2.236 355 N HA 0.123 4.861 4.740 -0.003 0.000 0.196 355 N C -0.575 174.952 175.510 0.027 0.000 1.114 355 N CA -0.137 52.945 53.050 0.053 0.000 0.859 355 N CB 0.475 39.012 38.487 0.082 0.000 0.982 355 N HN -0.047 nan 8.380 nan 0.000 0.493 356 A N -0.231 122.545 122.820 -0.074 0.000 2.310 356 A HA 0.718 5.037 4.320 -0.003 0.000 0.299 356 A C 0.751 178.264 177.584 -0.118 0.000 1.147 356 A CA 0.262 52.191 52.037 -0.180 0.000 0.818 356 A CB 0.103 18.959 19.000 -0.239 0.000 1.096 356 A HN 0.413 nan 8.150 nan 0.000 0.495 357 G N 0.392 109.107 108.800 -0.142 0.000 2.541 357 G HA2 0.358 4.316 3.960 -0.003 0.000 0.686 357 G HA3 0.358 4.316 3.960 -0.003 0.000 0.686 357 G C -0.035 174.897 174.900 0.053 0.000 1.286 357 G CA -0.147 44.909 45.100 -0.072 0.000 0.894 357 G HN 2.121 nan 8.290 nan 0.000 0.575 358 S N -0.704 115.013 115.700 0.030 0.000 2.624 358 S HA 0.634 5.103 4.470 -0.003 0.000 0.263 358 S C 1.691 176.306 174.600 0.025 0.000 1.287 358 S CA 0.976 59.200 58.200 0.040 0.000 0.990 358 S CB 1.309 64.537 63.200 0.048 0.000 0.950 358 S HN 2.884 nan 8.310 nan 0.000 0.561 359 G N 0.452 109.239 108.800 -0.021 0.000 2.168 359 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.257 359 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.257 359 G C 0.086 174.956 174.900 -0.050 0.000 0.997 359 G CA 0.584 45.659 45.100 -0.042 0.000 0.708 359 G HN 0.783 nan 8.290 nan 0.000 0.520 360 K N -0.958 119.399 120.400 -0.071 0.000 3.209 360 K HA 0.377 4.695 4.320 -0.003 0.000 0.202 360 K C -0.060 176.375 176.600 -0.274 0.000 1.109 360 K CA -0.635 55.605 56.287 -0.078 0.000 0.968 360 K CB 0.671 33.188 32.500 0.029 0.000 0.732 360 K HN 0.216 nan 8.250 nan 0.000 0.450 361 L N 0.000 121.002 121.223 -0.368 0.000 2.949 361 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 361 L CA 0.000 54.510 54.840 -0.550 0.000 0.813 361 L CB 0.000 41.799 42.059 -0.433 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502