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 1ta1_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLCGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.693 176.600 0.155 0.000 0.988 6 K CA 0.000 56.343 56.287 0.093 0.000 0.838 6 K CB 0.000 32.590 32.500 0.149 0.000 1.064 7 P HA 0.345 nan 4.420 nan 0.000 0.274 7 P C -0.528 176.797 177.300 0.042 0.000 1.246 7 P CA -0.648 62.497 63.100 0.075 0.000 0.795 7 P CB 0.579 32.298 31.700 0.032 0.000 1.006 8 I N 1.160 121.701 120.570 -0.048 0.000 2.474 8 I HA 0.380 4.552 4.170 0.004 0.000 0.294 8 I C 0.179 176.217 176.117 -0.132 0.000 1.005 8 I CA -0.548 60.634 61.300 -0.197 0.000 1.113 8 I CB 1.291 38.990 38.000 -0.503 0.000 1.289 8 I HN 0.424 nan 8.210 nan 0.000 0.436 9 E N 5.312 125.448 120.200 -0.106 0.000 2.255 9 E HA 0.431 4.783 4.350 0.004 0.000 0.256 9 E C -1.313 175.260 176.600 -0.045 0.000 0.887 9 E CA -0.714 55.655 56.400 -0.051 0.000 0.782 9 E CB 1.537 31.231 29.700 -0.011 0.000 1.214 9 E HN 0.319 nan 8.360 nan 0.000 0.417 10 I N 5.281 125.831 120.570 -0.034 0.000 2.471 10 I HA 0.181 4.353 4.170 0.004 0.000 0.286 10 I C -0.115 176.017 176.117 0.024 0.000 1.079 10 I CA 0.261 61.553 61.300 -0.014 0.000 1.398 10 I CB 0.642 38.632 38.000 -0.016 0.000 1.403 10 I HN 0.472 nan 8.210 nan 0.000 0.530 11 I N 5.807 126.384 120.570 0.010 0.000 2.439 11 I HA 0.414 4.586 4.170 0.004 0.000 0.285 11 I C 0.546 176.683 176.117 0.034 0.000 1.021 11 I CA -0.604 60.697 61.300 0.002 0.000 1.091 11 I CB 1.646 39.594 38.000 -0.087 0.000 1.242 11 I HN 0.648 nan 8.210 nan 0.000 0.439 12 G N 4.303 113.135 108.800 0.054 0.000 2.370 12 G HA2 0.532 4.494 3.960 0.004 0.000 0.272 12 G HA3 0.532 4.494 3.960 0.004 0.000 0.272 12 G C -0.039 174.925 174.900 0.106 0.000 1.208 12 G CA -0.326 44.816 45.100 0.070 0.000 0.856 12 G HN 0.767 nan 8.290 nan 0.000 0.500 13 A N 4.845 127.777 122.820 0.187 0.000 3.165 13 A HA 0.576 4.899 4.320 0.004 0.000 0.331 13 A C -2.010 175.837 177.584 0.439 0.000 1.034 13 A CA -1.276 50.986 52.037 0.375 0.000 0.906 13 A CB 0.782 19.964 19.000 0.304 0.000 1.054 13 A HN 0.486 nan 8.150 nan 0.000 0.484 14 P HA 0.134 nan 4.420 nan 0.000 0.244 14 P C -0.983 176.614 177.300 0.494 0.000 1.723 14 P CA 0.466 63.774 63.100 0.346 0.000 1.110 14 P CB -0.591 31.246 31.700 0.227 0.000 1.972 15 F N 2.287 122.338 119.950 0.168 0.000 2.529 15 F HA 0.377 4.906 4.527 0.004 0.000 0.320 15 F C 0.666 176.459 175.800 -0.011 0.000 1.118 15 F CA -0.509 57.482 58.000 -0.015 0.000 0.915 15 F CB 2.197 40.969 39.000 -0.380 0.000 1.161 15 F HN 0.054 nan 8.300 nan 0.000 0.445 16 S N 2.149 117.532 115.700 -0.528 0.000 2.847 16 S HA 0.176 4.648 4.470 0.004 0.000 0.254 16 S C 0.993 175.296 174.600 -0.494 0.000 1.039 16 S CA -0.393 57.597 58.200 -0.349 0.000 1.113 16 S CB 0.101 63.203 63.200 -0.163 0.000 1.092 16 S HN 0.549 nan 8.310 nan 0.000 0.620 17 K N 2.236 122.005 120.400 -1.052 0.000 2.442 17 K HA 0.196 4.518 4.320 0.004 0.000 0.198 17 K C 1.846 178.295 176.600 -0.251 0.000 1.044 17 K CA 0.992 56.888 56.287 -0.652 0.000 0.948 17 K CB -0.895 31.140 32.500 -0.776 0.000 0.762 17 K HN 0.558 nan 8.250 nan 0.000 0.472 18 G N 0.307 109.011 108.800 -0.161 0.000 2.559 18 G HA2 -0.168 3.794 3.960 0.004 0.000 0.216 18 G HA3 -0.168 3.794 3.960 0.004 0.000 0.216 18 G C 0.137 175.050 174.900 0.022 0.000 1.126 18 G CA 0.375 45.508 45.100 0.056 0.000 0.778 18 G HN 0.436 nan 8.290 nan 0.000 0.543 19 Q N -1.195 118.585 119.800 -0.032 0.000 2.553 19 Q HA 0.397 4.739 4.340 0.004 0.000 0.293 19 Q C -2.449 173.531 176.000 -0.035 0.000 1.038 19 Q CA -1.931 53.861 55.803 -0.018 0.000 0.777 19 Q CB 1.904 30.637 28.738 -0.008 0.000 1.487 19 Q HN -0.065 nan 8.270 nan 0.000 0.426 20 P HA -0.104 nan 4.420 nan 0.000 0.217 20 P C -0.211 177.075 177.300 -0.025 0.000 1.151 20 P CA 0.995 64.084 63.100 -0.019 0.000 0.828 20 P CB 0.373 32.068 31.700 -0.009 0.000 0.788 21 R N 0.041 120.528 120.500 -0.021 0.000 2.726 21 R HA 0.519 4.861 4.340 0.004 0.000 0.272 21 R C 0.979 177.260 176.300 -0.032 0.000 1.097 21 R CA -0.050 56.039 56.100 -0.019 0.000 1.198 21 R CB 0.052 30.347 30.300 -0.008 0.000 1.114 21 R HN 0.088 nan 8.270 nan 0.000 0.550 22 G N -1.959 106.826 108.800 -0.025 0.000 2.568 22 G HA2 0.509 4.471 3.960 0.004 0.000 0.313 22 G HA3 0.509 4.471 3.960 0.004 0.000 0.313 22 G C 0.240 175.131 174.900 -0.015 0.000 1.227 22 G CA -0.232 44.849 45.100 -0.032 0.000 0.979 22 G HN 0.649 nan 8.290 nan 0.000 0.486 23 G N -1.932 106.862 108.800 -0.010 0.000 2.436 23 G HA2 -0.216 3.746 3.960 0.004 0.000 0.204 23 G HA3 -0.216 3.746 3.960 0.004 0.000 0.204 23 G C 1.366 176.275 174.900 0.015 0.000 1.026 23 G CA 0.846 45.949 45.100 0.005 0.000 0.658 23 G HN 1.386 nan 8.290 nan 0.000 0.499 24 V N 3.320 123.240 119.914 0.011 0.000 2.720 24 V HA -0.090 4.032 4.120 0.004 0.000 0.256 24 V C 2.687 178.809 176.094 0.047 0.000 1.082 24 V CA 2.497 64.813 62.300 0.028 0.000 1.101 24 V CB -0.461 31.378 31.823 0.027 0.000 0.693 24 V HN 0.752 nan 8.190 nan 0.000 0.479 25 E N 1.673 121.898 120.200 0.042 0.000 2.338 25 E HA -0.231 4.121 4.350 0.004 0.000 0.197 25 E C 1.676 178.324 176.600 0.080 0.000 1.007 25 E CA 1.102 57.553 56.400 0.084 0.000 0.849 25 E CB -0.313 29.435 29.700 0.081 0.000 0.774 25 E HN 0.609 nan 8.360 nan 0.000 0.506 26 K N 0.578 121.010 120.400 0.053 0.000 2.459 26 K HA 0.096 4.419 4.320 0.004 0.000 0.193 26 K C 1.965 178.591 176.600 0.045 0.000 1.030 26 K CA 0.456 56.770 56.287 0.045 0.000 1.026 26 K CB 0.021 32.541 32.500 0.032 0.000 0.809 26 K HN 0.258 nan 8.250 nan 0.000 0.504 27 G N 2.846 111.677 108.800 0.051 0.000 2.491 27 G HA2 -0.207 3.755 3.960 0.004 0.000 0.218 27 G HA3 -0.207 3.755 3.960 0.004 0.000 0.218 27 G C -1.038 173.888 174.900 0.044 0.000 1.180 27 G CA 0.655 45.783 45.100 0.045 0.000 0.774 27 G HN 0.218 nan 8.290 nan 0.000 0.562 28 P HA -0.047 nan 4.420 nan 0.000 0.215 28 P C 2.224 179.546 177.300 0.036 0.000 1.153 28 P CA 2.035 65.165 63.100 0.050 0.000 0.853 28 P CB -0.149 31.593 31.700 0.069 0.000 0.788 29 A N 0.022 122.864 122.820 0.037 0.000 1.877 29 A HA -0.136 4.186 4.320 0.004 0.000 0.216 29 A C 2.338 179.935 177.584 0.021 0.000 1.186 29 A CA 2.198 54.251 52.037 0.027 0.000 0.620 29 A CB -1.667 17.350 19.000 0.027 0.000 0.822 29 A HN 0.189 nan 8.150 nan 0.000 0.443 30 A N -0.307 122.527 122.820 0.024 0.000 1.902 30 A HA -0.048 4.274 4.320 0.004 0.000 0.217 30 A C 2.175 179.769 177.584 0.016 0.000 1.181 30 A CA 1.542 53.591 52.037 0.020 0.000 0.623 30 A CB -0.596 18.417 19.000 0.022 0.000 0.818 30 A HN 0.482 nan 8.150 nan 0.000 0.443 31 L N -1.278 119.955 121.223 0.017 0.000 2.056 31 L HA -0.147 4.195 4.340 0.004 0.000 0.207 31 L C 2.869 179.744 176.870 0.009 0.000 1.078 31 L CA 1.235 56.081 54.840 0.011 0.000 0.749 31 L CB -0.474 41.591 42.059 0.010 0.000 0.901 31 L HN 0.337 nan 8.230 nan 0.000 0.433 32 R N 0.187 120.693 120.500 0.010 0.000 2.092 32 R HA -0.168 4.174 4.340 0.004 0.000 0.231 32 R C 2.276 178.579 176.300 0.005 0.000 1.119 32 R CA 1.030 57.133 56.100 0.006 0.000 0.970 32 R CB -0.218 30.086 30.300 0.007 0.000 0.864 32 R HN 0.077 nan 8.270 nan 0.000 0.440 33 K N 1.201 121.606 120.400 0.008 0.000 2.211 33 K HA -0.076 4.246 4.320 0.004 0.000 0.204 33 K C 1.405 178.009 176.600 0.006 0.000 1.047 33 K CA 1.547 57.838 56.287 0.007 0.000 0.935 33 K CB -0.097 32.408 32.500 0.009 0.000 0.728 33 K HN 0.149 nan 8.250 nan 0.000 0.452 34 A N -0.560 122.264 122.820 0.007 0.000 2.278 34 A HA 0.352 4.674 4.320 0.004 0.000 0.212 34 A C 1.158 178.745 177.584 0.005 0.000 1.213 34 A CA 0.466 52.507 52.037 0.007 0.000 0.840 34 A CB -0.656 18.349 19.000 0.009 0.000 0.866 34 A HN 0.492 nan 8.150 nan 0.000 0.489 35 G N -0.954 107.848 108.800 0.003 0.000 2.147 35 G HA2 -0.261 3.701 3.960 0.004 0.000 0.244 35 G HA3 -0.261 3.701 3.960 0.004 0.000 0.244 35 G C 0.738 175.637 174.900 -0.001 0.000 1.005 35 G CA 0.553 45.654 45.100 0.001 0.000 0.713 35 G HN 0.927 nan 8.290 nan 0.000 0.515 36 L N 0.375 121.597 121.223 -0.001 0.000 1.990 36 L HA -0.068 4.274 4.340 0.004 0.000 0.213 36 L C 2.822 179.685 176.870 -0.012 0.000 1.072 36 L CA 3.015 57.852 54.840 -0.004 0.000 0.755 36 L CB -0.829 41.228 42.059 -0.003 0.000 0.889 36 L HN 0.327 nan 8.230 nan 0.000 0.432 37 V N -0.184 119.722 119.914 -0.015 0.000 2.255 37 V HA -0.303 3.819 4.120 0.004 0.000 0.247 37 V C 2.615 178.696 176.094 -0.022 0.000 1.051 37 V CA 2.028 64.314 62.300 -0.024 0.000 1.018 37 V CB -0.809 31.002 31.823 -0.020 0.000 0.641 37 V HN 0.452 nan 8.190 nan 0.000 0.445 38 E N 0.350 120.542 120.200 -0.013 0.000 2.085 38 E HA -0.204 4.148 4.350 0.004 0.000 0.194 38 E C 2.185 178.781 176.600 -0.006 0.000 0.994 38 E CA 1.304 57.699 56.400 -0.009 0.000 0.801 38 E CB -0.366 29.332 29.700 -0.004 0.000 0.743 38 E HN 0.567 nan 8.360 nan 0.000 0.453 39 K N 0.169 120.567 120.400 -0.004 0.000 2.097 39 K HA -0.073 4.249 4.320 0.004 0.000 0.206 39 K C 2.155 178.755 176.600 0.000 0.000 1.049 39 K CA 0.942 57.229 56.287 0.001 0.000 0.933 39 K CB -0.226 32.276 32.500 0.003 0.000 0.717 39 K HN 0.109 nan 8.250 nan 0.000 0.442 40 L N 1.132 122.347 121.223 -0.013 0.000 2.131 40 L HA -0.179 4.163 4.340 0.004 0.000 0.210 40 L C 2.102 178.960 176.870 -0.020 0.000 1.092 40 L CA 1.257 56.079 54.840 -0.030 0.000 0.759 40 L CB -0.227 41.777 42.059 -0.091 0.000 0.903 40 L HN 0.129 nan 8.230 nan 0.000 0.435 41 K N -0.065 120.325 120.400 -0.017 0.000 2.362 41 K HA -0.148 4.174 4.320 0.004 0.000 0.200 41 K C 1.640 178.246 176.600 0.010 0.000 1.046 41 K CA 0.865 57.148 56.287 -0.006 0.000 0.952 41 K CB 0.013 32.507 32.500 -0.010 0.000 0.753 41 K HN 0.406 nan 8.250 nan 0.000 0.466 42 E N 0.601 120.809 120.200 0.014 0.000 2.427 42 E HA -0.061 4.291 4.350 0.004 0.000 0.196 42 E C 0.770 177.389 176.600 0.032 0.000 1.028 42 E CA 0.523 56.936 56.400 0.022 0.000 0.864 42 E CB 0.162 29.873 29.700 0.019 0.000 0.813 42 E HN 0.341 nan 8.360 nan 0.000 0.514 43 T N -0.974 113.609 114.554 0.049 0.000 2.788 43 T HA 0.038 4.390 4.350 0.004 0.000 0.280 43 T C 1.125 175.878 174.700 0.087 0.000 0.984 43 T CA -0.542 61.611 62.100 0.088 0.000 0.972 43 T CB 1.174 70.144 68.868 0.169 0.000 1.039 43 T HN 0.125 nan 8.240 nan 0.000 0.530 44 E N -0.946 119.305 120.200 0.084 0.000 2.515 44 E HA -0.029 4.323 4.350 0.004 0.000 0.201 44 E C -0.540 175.986 176.600 -0.124 0.000 1.071 44 E CA 0.286 56.662 56.400 -0.040 0.000 0.880 44 E CB -0.419 29.216 29.700 -0.107 0.000 0.828 44 E HN 0.665 nan 8.360 nan 0.000 0.540 45 Y N 1.229 121.525 120.300 -0.007 0.000 2.335 45 Y HA 0.213 4.765 4.550 0.003 0.000 0.323 45 Y C 0.649 176.507 175.900 -0.071 0.000 1.224 45 Y CA -1.132 56.942 58.100 -0.043 0.000 1.241 45 Y CB 0.745 39.138 38.460 -0.112 0.000 1.235 45 Y HN -0.070 nan 8.280 nan 0.000 0.492 46 N N 1.405 120.155 118.700 0.084 0.000 2.444 46 N HA 0.300 5.042 4.740 0.004 0.000 0.271 46 N C -1.634 173.876 175.510 -0.001 0.000 1.069 46 N CA 0.016 53.080 53.050 0.023 0.000 0.965 46 N CB 1.011 39.504 38.487 0.010 0.000 1.092 46 N HN 0.363 nan 8.380 nan 0.000 0.476 47 V N 4.051 123.948 119.914 -0.028 0.000 2.495 47 V HA 0.502 4.624 4.120 0.004 0.000 0.298 47 V C 0.299 176.366 176.094 -0.045 0.000 1.031 47 V CA -0.810 61.451 62.300 -0.065 0.000 0.871 47 V CB 1.756 33.528 31.823 -0.085 0.000 0.988 47 V HN 0.553 nan 8.190 nan 0.000 0.432 48 R N 2.170 122.643 120.500 -0.045 0.000 2.561 48 R HA 0.417 4.759 4.340 0.004 0.000 0.297 48 R C -1.608 174.683 176.300 -0.015 0.000 0.969 48 R CA -0.629 55.457 56.100 -0.024 0.000 0.879 48 R CB 1.794 32.089 30.300 -0.009 0.000 1.178 48 R HN 0.775 nan 8.270 nan 0.000 0.445 49 D N 2.114 122.508 120.400 -0.011 0.000 2.373 49 D HA 0.047 4.689 4.640 0.004 0.000 0.227 49 D C 0.591 176.904 176.300 0.022 0.000 1.091 49 D CA -0.063 53.939 54.000 0.004 0.000 0.840 49 D CB 0.833 41.626 40.800 -0.011 0.000 1.060 49 D HN 0.618 nan 8.370 nan 0.000 0.502 50 H N 3.773 122.821 119.070 -0.038 0.000 2.524 50 H HA 0.092 4.650 4.556 0.003 0.000 0.282 50 H C 0.839 176.140 175.328 -0.044 0.000 1.016 50 H CA 1.414 57.438 56.048 -0.039 0.000 1.270 50 H CB 0.307 30.046 29.762 -0.038 0.000 1.394 50 H HN 0.678 nan 8.280 nan 0.000 0.568 51 G N 0.850 109.684 108.800 0.057 0.000 2.698 51 G HA2 -0.211 3.751 3.960 0.004 0.000 0.225 51 G HA3 -0.211 3.751 3.960 0.004 0.000 0.225 51 G C -1.348 173.595 174.900 0.072 0.000 1.345 51 G CA -0.133 44.975 45.100 0.015 0.000 0.871 51 G HN 0.393 nan 8.290 nan 0.000 0.540 52 D N 0.536 120.944 120.400 0.015 0.000 2.225 52 D HA 0.520 5.162 4.640 0.004 0.000 0.248 52 D C 1.134 177.384 176.300 -0.084 0.000 1.096 52 D CA -0.274 53.721 54.000 -0.009 0.000 0.863 52 D CB 1.274 42.069 40.800 -0.009 0.000 1.156 52 D HN 0.518 nan 8.370 nan 0.000 0.450 53 L N 0.912 122.017 121.223 -0.196 0.000 2.473 53 L HA 0.306 4.648 4.340 0.004 0.000 0.268 53 L C 0.720 177.236 176.870 -0.591 0.000 1.215 53 L CA -0.426 54.164 54.840 -0.418 0.000 0.823 53 L CB 0.369 42.015 42.059 -0.688 0.000 1.099 53 L HN 0.345 nan 8.230 nan 0.000 0.483 54 A N 2.639 125.170 122.820 -0.482 0.000 2.258 54 A HA 0.608 4.930 4.320 0.004 0.000 0.316 54 A C -0.935 176.441 177.584 -0.346 0.000 1.279 54 A CA -0.394 51.452 52.037 -0.319 0.000 0.876 54 A CB -0.009 18.904 19.000 -0.145 0.000 1.170 54 A HN 0.417 nan 8.150 nan 0.000 0.520 55 F N 2.868 122.845 119.950 0.044 0.000 2.371 55 F HA 0.358 4.887 4.527 0.003 0.000 0.363 55 F C 0.730 176.565 175.800 0.059 0.000 1.122 55 F CA -0.889 57.136 58.000 0.041 0.000 1.129 55 F CB 1.526 40.602 39.000 0.126 0.000 1.173 55 F HN 0.434 nan 8.300 nan 0.000 0.489 56 V N 0.762 120.795 119.914 0.198 0.000 2.421 56 V HA 0.177 4.299 4.120 0.004 0.000 0.271 56 V C 0.260 176.439 176.094 0.142 0.000 1.031 56 V CA -0.692 61.682 62.300 0.124 0.000 1.032 56 V CB 0.456 32.317 31.823 0.063 0.000 1.009 56 V HN 0.576 nan 8.190 nan 0.000 0.477 57 D N 4.121 124.604 120.400 0.137 0.000 2.371 57 D HA 0.141 4.784 4.640 0.004 0.000 0.256 57 D C -0.008 176.345 176.300 0.089 0.000 1.193 57 D CA 0.080 54.158 54.000 0.129 0.000 0.881 57 D CB 1.736 42.600 40.800 0.106 0.000 1.143 57 D HN 0.547 nan 8.370 nan 0.000 0.473 58 V N 7.642 127.607 119.914 0.086 0.000 2.397 58 V HA 0.108 4.231 4.120 0.004 0.000 0.262 58 V C -1.555 174.575 176.094 0.060 0.000 1.047 58 V CA -1.144 61.194 62.300 0.063 0.000 1.003 58 V CB 0.454 32.312 31.823 0.058 0.000 1.037 58 V HN 0.491 nan 8.190 nan 0.000 0.480 59 P HA -0.005 nan 4.420 nan 0.000 0.267 59 P C 0.275 177.603 177.300 0.047 0.000 1.200 59 P CA 0.115 63.242 63.100 0.045 0.000 0.772 59 P CB 0.247 31.970 31.700 0.038 0.000 0.855 60 N N 0.407 119.134 118.700 0.046 0.000 2.725 60 N HA -0.211 4.532 4.740 0.004 0.000 0.251 60 N C -0.597 174.949 175.510 0.059 0.000 1.031 60 N CA 0.613 53.692 53.050 0.048 0.000 0.720 60 N CB -1.555 36.958 38.487 0.044 0.000 0.930 60 N HN 0.403 nan 8.380 nan 0.000 0.543 61 D N 0.254 120.694 120.400 0.065 0.000 2.551 61 D HA 0.166 4.808 4.640 0.004 0.000 0.223 61 D C -0.504 175.850 176.300 0.091 0.000 1.144 61 D CA 0.051 54.100 54.000 0.082 0.000 1.025 61 D CB -0.180 40.672 40.800 0.086 0.000 1.085 61 D HN 0.299 nan 8.370 nan 0.000 0.506 62 S N 2.890 118.647 115.700 0.094 0.000 2.568 62 S HA 0.177 4.649 4.470 0.004 0.000 0.282 62 S C -2.165 172.512 174.600 0.130 0.000 1.338 62 S CA -0.897 57.361 58.200 0.097 0.000 1.045 62 S CB 0.701 63.956 63.200 0.093 0.000 0.873 62 S HN 0.401 nan 8.310 nan 0.000 0.516 63 P HA 0.125 nan 4.420 nan 0.000 0.268 63 P C -0.760 176.645 177.300 0.176 0.000 1.204 63 P CA -0.235 62.943 63.100 0.130 0.000 0.768 63 P CB 0.199 31.942 31.700 0.072 0.000 0.842 64 F N 4.764 124.760 119.950 0.078 0.000 2.377 64 F HA 0.187 4.716 4.527 0.004 0.000 0.360 64 F C 1.168 177.004 175.800 0.060 0.000 1.147 64 F CA 0.272 58.320 58.000 0.080 0.000 1.170 64 F CB -0.483 38.584 39.000 0.113 0.000 1.339 64 F HN 0.529 nan 8.300 nan 0.000 0.552 65 Q N 2.758 122.321 119.800 -0.395 0.000 1.823 65 Q HA -0.386 3.956 4.340 0.004 0.000 0.353 65 Q C 1.146 177.061 176.000 -0.141 0.000 0.724 65 Q CA 2.112 57.707 55.803 -0.347 0.000 0.937 65 Q CB -1.437 26.981 28.738 -0.533 0.000 2.739 65 Q HN 0.759 nan 8.270 nan 0.000 0.718 66 I N 0.716 121.223 120.570 -0.106 0.000 3.035 66 I HA 0.052 4.224 4.170 0.004 0.000 0.271 66 I C 0.401 176.530 176.117 0.020 0.000 1.190 66 I CA 0.242 61.521 61.300 -0.035 0.000 1.472 66 I CB 0.705 38.683 38.000 -0.037 0.000 1.116 66 I HN 0.199 nan 8.210 nan 0.000 0.443 67 V N 3.965 123.919 119.914 0.066 0.000 2.509 67 V HA -0.077 4.045 4.120 0.004 0.000 0.297 67 V C 0.196 176.377 176.094 0.144 0.000 1.014 67 V CA 0.459 62.839 62.300 0.134 0.000 1.127 67 V CB -0.204 31.768 31.823 0.247 0.000 0.925 67 V HN 0.224 nan 8.190 nan 0.000 0.480 68 K N 4.693 125.160 120.400 0.111 0.000 2.143 68 K HA 0.335 4.657 4.320 0.004 0.000 0.272 68 K C 0.609 177.286 176.600 0.129 0.000 1.001 68 K CA -0.659 55.689 56.287 0.101 0.000 0.915 68 K CB 0.418 32.953 32.500 0.060 0.000 1.047 68 K HN 0.687 nan 8.250 nan 0.000 0.458 69 N N 1.329 120.103 118.700 0.124 0.000 2.708 69 N HA -0.153 4.589 4.740 0.004 0.000 0.251 69 N C -1.789 173.843 175.510 0.203 0.000 1.017 69 N CA 0.504 53.636 53.050 0.137 0.000 0.742 69 N CB -1.020 37.525 38.487 0.097 0.000 0.943 69 N HN 0.583 nan 8.380 nan 0.000 0.539 70 P HA -0.209 nan 4.420 nan 0.000 0.215 70 P C 1.321 178.793 177.300 0.286 0.000 1.157 70 P CA 1.451 64.775 63.100 0.374 0.000 0.874 70 P CB 0.096 32.009 31.700 0.355 0.000 0.790 71 R N -0.154 120.444 120.500 0.163 0.000 2.075 71 R HA -0.015 4.327 4.340 0.004 0.000 0.232 71 R C 2.755 179.065 176.300 0.017 0.000 1.126 71 R CA 1.583 57.721 56.100 0.063 0.000 0.963 71 R CB -0.859 29.484 30.300 0.071 0.000 0.858 71 R HN 0.209 nan 8.270 nan 0.000 0.435 72 S N 0.408 116.164 115.700 0.093 0.000 2.368 72 S HA -0.079 4.393 4.470 0.004 0.000 0.224 72 S C 2.108 176.796 174.600 0.147 0.000 1.029 72 S CA 1.125 59.410 58.200 0.142 0.000 0.988 72 S CB -0.050 63.280 63.200 0.216 0.000 0.838 72 S HN 0.068 nan 8.310 nan 0.000 0.462 73 V N 1.520 121.556 119.914 0.204 0.000 2.379 73 V HA -0.064 4.059 4.120 0.004 0.000 0.245 73 V C 2.604 178.528 176.094 -0.283 0.000 1.044 73 V CA 1.792 64.180 62.300 0.147 0.000 1.036 73 V CB -1.398 30.652 31.823 0.378 0.000 0.664 73 V HN 0.570 nan 8.190 nan 0.000 0.453 74 G N -0.185 108.242 108.800 -0.622 0.000 2.422 74 G HA2 -0.292 3.670 3.960 0.004 0.000 0.218 74 G HA3 -0.292 3.670 3.960 0.004 0.000 0.218 74 G C 1.611 176.278 174.900 -0.388 0.000 1.146 74 G CA 1.144 45.546 45.100 -1.164 0.000 0.769 74 G HN 0.435 nan 8.290 nan 0.000 0.547 75 K N 1.091 121.309 120.400 -0.304 0.000 2.001 75 K HA 0.183 4.505 4.320 0.004 0.000 0.208 75 K C 2.770 179.184 176.600 -0.311 0.000 1.048 75 K CA 1.467 57.600 56.287 -0.256 0.000 0.932 75 K CB -0.806 31.613 32.500 -0.135 0.000 0.715 75 K HN 0.139 nan 8.250 nan 0.000 0.437 76 A N 1.232 123.790 122.820 -0.437 0.000 1.917 76 A HA -0.226 4.096 4.320 0.004 0.000 0.219 76 A C 1.997 179.316 177.584 -0.443 0.000 1.182 76 A CA 2.065 53.706 52.037 -0.659 0.000 0.633 76 A CB -0.765 17.000 19.000 -2.059 0.000 0.819 76 A HN 0.441 nan 8.150 nan 0.000 0.448 77 N N -0.750 117.712 118.700 -0.396 0.000 2.188 77 N HA -0.147 4.595 4.740 0.004 0.000 0.184 77 N C 1.820 177.152 175.510 -0.298 0.000 1.018 77 N CA 1.398 54.373 53.050 -0.125 0.000 0.858 77 N CB -0.221 38.369 38.487 0.171 0.000 0.989 77 N HN 0.797 nan 8.380 nan 0.000 0.426 78 E N 1.198 120.939 120.200 -0.766 0.000 2.106 78 E HA -0.203 4.150 4.350 0.004 0.000 0.192 78 E C 1.938 178.102 176.600 -0.728 0.000 0.984 78 E CA 0.894 56.337 56.400 -1.594 0.000 0.806 78 E CB 0.057 28.705 29.700 -1.754 0.000 0.750 78 E HN 0.328 nan 8.360 nan 0.000 0.458 79 Q N 0.151 119.709 119.800 -0.404 0.000 2.079 79 Q HA -0.171 4.171 4.340 0.004 0.000 0.200 79 Q C 2.328 178.247 176.000 -0.134 0.000 0.974 79 Q CA 1.176 56.856 55.803 -0.206 0.000 0.840 79 Q CB -0.062 28.633 28.738 -0.072 0.000 0.898 79 Q HN 0.352 nan 8.270 nan 0.000 0.430 80 L N 0.687 121.870 121.223 -0.067 0.000 2.046 80 L HA -0.047 4.295 4.340 0.004 0.000 0.208 80 L C 2.188 179.035 176.870 -0.038 0.000 1.077 80 L CA 2.159 56.994 54.840 -0.009 0.000 0.747 80 L CB -0.919 41.182 42.059 0.070 0.000 0.896 80 L HN 0.230 nan 8.230 nan 0.000 0.432 81 A N -0.365 122.411 122.820 -0.073 0.000 1.908 81 A HA -0.130 4.192 4.320 0.004 0.000 0.218 81 A C 2.459 180.019 177.584 -0.040 0.000 1.181 81 A CA 1.947 53.979 52.037 -0.008 0.000 0.627 81 A CB -1.153 17.849 19.000 0.004 0.000 0.818 81 A HN 0.595 nan 8.150 nan 0.000 0.445 82 A N -0.609 122.140 122.820 -0.117 0.000 1.873 82 A HA 0.028 4.350 4.320 0.004 0.000 0.215 82 A C 2.247 179.791 177.584 -0.067 0.000 1.186 82 A CA 1.746 53.730 52.037 -0.088 0.000 0.616 82 A CB -0.994 17.934 19.000 -0.119 0.000 0.823 82 A HN 0.385 nan 8.150 nan 0.000 0.442 83 V N -0.264 119.592 119.914 -0.097 0.000 2.255 83 V HA -0.252 3.870 4.120 0.004 0.000 0.247 83 V C 2.587 178.613 176.094 -0.114 0.000 1.051 83 V CA 2.113 64.327 62.300 -0.142 0.000 1.018 83 V CB -0.936 30.724 31.823 -0.272 0.000 0.641 83 V HN 0.361 nan 8.190 nan 0.000 0.445 84 V N 0.340 120.210 119.914 -0.072 0.000 2.332 84 V HA -0.286 3.836 4.120 0.004 0.000 0.248 84 V C 2.716 178.814 176.094 0.007 0.000 1.055 84 V CA 2.062 64.347 62.300 -0.025 0.000 1.038 84 V CB -1.222 30.625 31.823 0.041 0.000 0.651 84 V HN 0.573 nan 8.190 nan 0.000 0.450 85 A N -0.281 122.554 122.820 0.025 0.000 1.940 85 A HA -0.273 4.049 4.320 0.004 0.000 0.219 85 A C 2.185 179.781 177.584 0.019 0.000 1.176 85 A CA 2.152 54.214 52.037 0.042 0.000 0.631 85 A CB -0.470 18.555 19.000 0.041 0.000 0.814 85 A HN 0.570 nan 8.150 nan 0.000 0.446 86 E N -0.091 120.108 120.200 -0.000 0.000 2.028 86 E HA -0.151 4.201 4.350 0.004 0.000 0.191 86 E C 2.268 178.872 176.600 0.008 0.000 0.988 86 E CA 2.364 58.764 56.400 0.001 0.000 0.799 86 E CB -0.535 29.163 29.700 -0.003 0.000 0.755 86 E HN 0.679 nan 8.360 nan 0.000 0.447 87 T N -1.249 113.303 114.554 -0.004 0.000 2.788 87 T HA -0.178 4.174 4.350 0.004 0.000 0.268 87 T C 1.793 176.506 174.700 0.020 0.000 1.044 87 T CA 1.163 63.265 62.100 0.005 0.000 1.139 87 T CB -0.277 68.580 68.868 -0.018 0.000 0.867 87 T HN 0.042 nan 8.240 nan 0.000 0.454 88 Q N 1.026 120.841 119.800 0.025 0.000 2.124 88 Q HA -0.010 4.332 4.340 0.004 0.000 0.202 88 Q C 2.336 178.381 176.000 0.073 0.000 0.977 88 Q CA 1.351 57.198 55.803 0.072 0.000 0.850 88 Q CB -0.367 28.433 28.738 0.104 0.000 0.901 88 Q HN 0.654 nan 8.270 nan 0.000 0.429 89 K N 0.669 121.088 120.400 0.032 0.000 2.057 89 K HA -0.096 4.226 4.320 0.004 0.000 0.207 89 K C 1.310 177.926 176.600 0.026 0.000 1.049 89 K CA 0.965 57.260 56.287 0.013 0.000 0.931 89 K CB 0.117 32.620 32.500 0.006 0.000 0.714 89 K HN 0.129 nan 8.250 nan 0.000 0.440 90 N N 0.074 118.793 118.700 0.031 0.000 2.571 90 N HA -0.048 4.694 4.740 0.004 0.000 0.189 90 N C 0.653 176.190 175.510 0.045 0.000 1.154 90 N CA 1.199 54.268 53.050 0.032 0.000 0.907 90 N CB 0.445 38.948 38.487 0.027 0.000 0.977 90 N HN 0.476 nan 8.380 nan 0.000 0.449 91 G N 0.813 109.654 108.800 0.068 0.000 2.149 91 G HA2 -0.260 3.702 3.960 0.004 0.000 0.235 91 G HA3 -0.260 3.702 3.960 0.004 0.000 0.235 91 G C 0.214 175.163 174.900 0.082 0.000 1.018 91 G CA 0.658 45.813 45.100 0.092 0.000 0.728 91 G HN 0.540 nan 8.290 nan 0.000 0.508 92 T N -1.715 112.879 114.554 0.067 0.000 2.940 92 T HA 0.759 5.111 4.350 0.004 0.000 0.288 92 T C 0.354 175.077 174.700 0.038 0.000 1.033 92 T CA -1.038 61.092 62.100 0.049 0.000 1.033 92 T CB 2.021 70.904 68.868 0.024 0.000 1.079 92 T HN 0.526 nan 8.240 nan 0.000 0.496 93 I N 3.280 123.870 120.570 0.033 0.000 2.325 93 I HA 0.264 4.436 4.170 0.004 0.000 0.291 93 I C 0.868 176.973 176.117 -0.021 0.000 1.019 93 I CA -0.596 60.718 61.300 0.022 0.000 1.302 93 I CB 1.290 39.358 38.000 0.114 0.000 1.401 93 I HN 0.845 nan 8.210 nan 0.000 0.485 94 S N 6.052 121.716 115.700 -0.061 0.000 2.537 94 S HA 0.590 5.062 4.470 0.004 0.000 0.275 94 S C -0.462 174.129 174.600 -0.016 0.000 1.272 94 S CA -0.709 57.459 58.200 -0.053 0.000 1.050 94 S CB 1.718 64.874 63.200 -0.073 0.000 0.961 94 S HN 0.335 nan 8.310 nan 0.000 0.496 95 V N 3.774 123.688 119.914 -0.001 0.000 2.380 95 V HA 0.330 4.452 4.120 0.004 0.000 0.286 95 V C -0.449 175.659 176.094 0.023 0.000 1.015 95 V CA -0.736 61.584 62.300 0.033 0.000 0.834 95 V CB 1.450 33.308 31.823 0.057 0.000 1.009 95 V HN 0.865 nan 8.190 nan 0.000 0.428 96 V N 6.650 126.586 119.914 0.036 0.000 2.432 96 V HA 0.414 4.536 4.120 0.004 0.000 0.275 96 V C 0.042 176.166 176.094 0.050 0.000 1.043 96 V CA -0.384 61.948 62.300 0.054 0.000 0.925 96 V CB 1.552 33.430 31.823 0.091 0.000 0.985 96 V HN 0.616 nan 8.190 nan 0.000 0.466 97 L N 4.942 126.199 121.223 0.055 0.000 2.265 97 L HA 0.570 4.912 4.340 0.004 0.000 0.289 97 L C 0.945 177.860 176.870 0.075 0.000 1.033 97 L CA -0.315 54.554 54.840 0.049 0.000 0.814 97 L CB 1.147 43.232 42.059 0.043 0.000 1.203 97 L HN 0.743 nan 8.230 nan 0.000 0.423 98 G N 1.993 110.827 108.800 0.057 0.000 2.403 98 G HA2 0.398 4.360 3.960 0.004 0.000 0.259 98 G HA3 0.398 4.360 3.960 0.004 0.000 0.259 98 G C 0.714 175.668 174.900 0.091 0.000 1.244 98 G CA 0.114 45.261 45.100 0.079 0.000 0.849 98 G HN 0.766 nan 8.290 nan 0.000 0.532 99 G N 1.747 110.627 108.800 0.134 0.000 2.050 99 G HA2 0.112 4.074 3.960 0.004 0.000 0.870 99 G HA3 0.112 4.074 3.960 0.004 0.000 0.870 99 G C 0.415 175.380 174.900 0.108 0.000 1.259 99 G CA 0.615 45.791 45.100 0.126 0.000 1.276 99 G HN 1.010 nan 8.290 nan 0.000 0.686 100 D N -3.372 117.103 120.400 0.126 0.000 2.357 100 D HA 0.094 4.736 4.640 0.004 0.000 0.242 100 D C 1.005 177.435 176.300 0.217 0.000 1.153 100 D CA -0.231 53.854 54.000 0.141 0.000 0.918 100 D CB 0.464 41.335 40.800 0.119 0.000 1.181 100 D HN 0.521 nan 8.370 nan 0.000 0.435 101 H N -0.520 118.638 119.070 0.146 0.000 2.560 101 H HA -0.119 4.439 4.556 0.003 0.000 0.283 101 H C 1.695 177.158 175.328 0.226 0.000 1.028 101 H CA 0.692 56.849 56.048 0.181 0.000 1.221 101 H CB 0.356 30.256 29.762 0.231 0.000 1.363 101 H HN 0.533 nan 8.280 nan 0.000 0.594 102 S N -0.259 115.634 115.700 0.321 0.000 2.442 102 S HA -0.143 4.329 4.470 0.004 0.000 0.236 102 S C 1.868 176.608 174.600 0.233 0.000 1.007 102 S CA 0.630 58.978 58.200 0.246 0.000 0.965 102 S CB -0.065 63.269 63.200 0.224 0.000 0.773 102 S HN 0.306 nan 8.310 nan 0.000 0.504 103 M N 1.554 121.295 119.600 0.235 0.000 2.700 103 M HA 0.250 4.732 4.480 0.004 0.000 0.249 103 M C 2.182 178.617 176.300 0.226 0.000 1.082 103 M CA 0.537 55.938 55.300 0.168 0.000 1.077 103 M CB -1.817 30.871 32.600 0.145 0.000 1.477 103 M HN 0.582 nan 8.290 nan 0.000 0.529 104 A N 0.163 123.170 122.820 0.312 0.000 2.066 104 A HA -0.029 4.293 4.320 0.004 0.000 0.218 104 A C 2.220 179.969 177.584 0.275 0.000 1.157 104 A CA 0.679 52.917 52.037 0.335 0.000 0.670 104 A CB -0.533 18.736 19.000 0.449 0.000 0.804 104 A HN 0.436 nan 8.150 nan 0.000 0.453 105 I N -0.313 120.408 120.570 0.252 0.000 2.113 105 I HA -0.223 3.949 4.170 0.004 0.000 0.238 105 I C 2.731 179.020 176.117 0.286 0.000 1.070 105 I CA 1.425 62.861 61.300 0.226 0.000 1.332 105 I CB -0.668 37.449 38.000 0.194 0.000 1.044 105 I HN 0.386 nan 8.210 nan 0.000 0.402 106 G N -0.627 108.366 108.800 0.321 0.000 2.408 106 G HA2 -0.256 3.706 3.960 0.004 0.000 0.217 106 G HA3 -0.256 3.706 3.960 0.004 0.000 0.217 106 G C 1.774 176.814 174.900 0.234 0.000 1.150 106 G CA 0.975 46.277 45.100 0.337 0.000 0.776 106 G HN 0.386 nan 8.290 nan 0.000 0.542 107 S N 0.207 116.033 115.700 0.211 0.000 2.348 107 S HA -0.038 4.434 4.470 0.004 0.000 0.221 107 S C 2.404 177.138 174.600 0.224 0.000 1.033 107 S CA 1.088 59.424 58.200 0.226 0.000 1.010 107 S CB -0.278 63.085 63.200 0.272 0.000 0.891 107 S HN 0.340 nan 8.310 nan 0.000 0.442 108 I N 0.959 121.588 120.570 0.099 0.000 2.353 108 I HA -0.098 4.074 4.170 0.004 0.000 0.248 108 I C 2.612 178.783 176.117 0.091 0.000 1.119 108 I CA 0.902 62.150 61.300 -0.086 0.000 1.417 108 I CB -0.473 37.432 38.000 -0.158 0.000 1.078 108 I HN 0.290 nan 8.210 nan 0.000 0.421 109 S N 0.918 116.717 115.700 0.165 0.000 2.359 109 S HA -0.148 4.324 4.470 0.004 0.000 0.224 109 S C 2.121 176.853 174.600 0.220 0.000 1.035 109 S CA 1.593 59.917 58.200 0.207 0.000 1.018 109 S CB -0.727 62.672 63.200 0.331 0.000 0.876 109 S HN 0.637 nan 8.310 nan 0.000 0.448 110 G N -0.029 108.906 108.800 0.226 0.000 2.422 110 G HA2 -0.223 3.739 3.960 0.004 0.000 0.218 110 G HA3 -0.223 3.739 3.960 0.004 0.000 0.218 110 G C 1.124 176.159 174.900 0.226 0.000 1.140 110 G CA 0.918 46.127 45.100 0.183 0.000 0.775 110 G HN 0.666 nan 8.290 nan 0.000 0.545 111 H N 0.419 119.576 119.070 0.146 0.000 2.357 111 H HA 0.070 4.628 4.556 0.003 0.000 0.301 111 H C 2.786 178.218 175.328 0.173 0.000 1.082 111 H CA 0.850 57.015 56.048 0.194 0.000 1.342 111 H CB 0.128 30.050 29.762 0.267 0.000 1.389 111 H HN 0.343 nan 8.280 nan 0.000 0.511 112 A N 0.939 123.886 122.820 0.211 0.000 2.070 112 A HA -0.139 4.183 4.320 0.004 0.000 0.220 112 A C 2.303 179.947 177.584 0.101 0.000 1.159 112 A CA 1.077 53.175 52.037 0.102 0.000 0.656 112 A CB -0.371 18.666 19.000 0.060 0.000 0.800 112 A HN 0.450 nan 8.150 nan 0.000 0.453 113 R N -1.006 119.564 120.500 0.118 0.000 2.148 113 R HA -0.035 4.307 4.340 0.004 0.000 0.227 113 R C 1.564 177.878 176.300 0.024 0.000 1.103 113 R CA 1.366 57.511 56.100 0.075 0.000 0.983 113 R CB -0.160 30.190 30.300 0.083 0.000 0.874 113 R HN 0.433 nan 8.270 nan 0.000 0.451 114 V N -1.285 118.637 119.914 0.013 0.000 2.922 114 V HA -0.015 4.107 4.120 0.004 0.000 0.242 114 V C 0.017 175.877 176.094 -0.391 0.000 1.094 114 V CA 0.843 63.037 62.300 -0.177 0.000 1.106 114 V CB 0.057 31.766 31.823 -0.190 0.000 0.799 114 V HN 0.253 nan 8.190 nan 0.000 0.474 115 H N 0.716 119.862 119.070 0.126 0.000 2.348 115 H HA 0.267 4.826 4.556 0.004 0.000 0.232 115 H C -1.860 173.474 175.328 0.010 0.000 1.419 115 H CA -1.584 54.506 56.048 0.070 0.000 1.416 115 H CB 0.845 30.661 29.762 0.090 0.000 1.510 115 H HN 0.155 nan 8.280 nan 0.000 0.507 116 P HA -0.193 nan 4.420 nan 0.000 0.221 116 P C 0.623 177.944 177.300 0.035 0.000 1.145 116 P CA 1.218 64.344 63.100 0.044 0.000 0.795 116 P CB 0.461 32.179 31.700 0.030 0.000 0.775 117 D N -0.213 120.218 120.400 0.052 0.000 2.325 117 D HA 0.027 4.669 4.640 0.004 0.000 0.225 117 D C 0.896 177.208 176.300 0.020 0.000 1.096 117 D CA -0.294 53.726 54.000 0.033 0.000 0.844 117 D CB -0.833 39.990 40.800 0.038 0.000 0.925 117 D HN 0.136 nan 8.370 nan 0.000 0.513 118 L N 0.577 121.802 121.223 0.003 0.000 2.473 118 L HA 0.329 4.671 4.340 0.004 0.000 0.268 118 L C 0.309 177.172 176.870 -0.013 0.000 1.215 118 L CA -1.554 53.260 54.840 -0.043 0.000 0.823 118 L CB 0.132 42.073 42.059 -0.196 0.000 1.099 118 L HN 0.184 nan 8.230 nan 0.000 0.483 119 C N 0.006 119.318 119.300 0.019 0.000 2.562 119 C HA 0.943 5.405 4.460 0.004 0.000 0.332 119 C C -0.024 175.030 174.990 0.107 0.000 1.201 119 C CA -0.928 58.127 59.018 0.062 0.000 1.803 119 C CB 1.107 28.899 27.740 0.087 0.000 2.328 119 C HN 0.784 nan 8.230 nan 0.000 0.500 120 V N 2.246 122.235 119.914 0.125 0.000 2.540 120 V HA 0.485 4.607 4.120 0.004 0.000 0.302 120 V C -0.254 175.948 176.094 0.180 0.000 1.035 120 V CA -0.278 62.133 62.300 0.186 0.000 0.873 120 V CB 1.530 33.461 31.823 0.180 0.000 0.992 120 V HN 0.829 nan 8.190 nan 0.000 0.428 121 I N 4.470 125.163 120.570 0.205 0.000 2.354 121 I HA 0.295 4.468 4.170 0.004 0.000 0.286 121 I C -0.789 175.439 176.117 0.184 0.000 1.007 121 I CA -0.217 61.181 61.300 0.163 0.000 1.167 121 I CB 1.113 39.191 38.000 0.130 0.000 1.320 121 I HN 0.635 nan 8.210 nan 0.000 0.458 122 W N 8.260 129.542 121.300 -0.030 0.000 2.288 122 W HA 0.441 5.103 4.660 0.003 0.000 0.325 122 W C -1.345 175.195 176.519 0.035 0.000 1.019 122 W CA -0.508 56.843 57.345 0.010 0.000 1.403 122 W CB 1.435 30.823 29.460 -0.120 0.000 1.226 122 W HN 0.085 nan 8.180 nan 0.000 0.391 123 V N 7.130 126.951 119.914 -0.155 0.000 2.348 123 V HA 0.270 4.392 4.120 0.004 0.000 0.270 123 V C -0.033 175.928 176.094 -0.222 0.000 1.037 123 V CA 0.234 62.328 62.300 -0.344 0.000 0.872 123 V CB 1.031 32.176 31.823 -1.130 0.000 1.002 123 V HN 0.446 nan 8.190 nan 0.000 0.464 124 D N 3.154 123.606 120.400 0.087 0.000 2.694 124 D HA 0.453 5.095 4.640 0.004 0.000 0.260 124 D C 0.330 176.718 176.300 0.147 0.000 1.250 124 D CA 0.013 54.150 54.000 0.228 0.000 0.763 124 D CB 2.489 43.647 40.800 0.597 0.000 1.311 124 D HN 0.382 nan 8.370 nan 0.000 0.420 125 A N 0.856 123.711 122.820 0.059 0.000 2.132 125 A HA 0.162 4.484 4.320 0.004 0.000 0.213 125 A C 0.180 177.497 177.584 -0.445 0.000 1.154 125 A CA 0.948 52.847 52.037 -0.229 0.000 0.753 125 A CB -0.263 18.512 19.000 -0.375 0.000 0.826 125 A HN 0.515 nan 8.150 nan 0.000 0.469 126 H N -2.365 116.778 119.070 0.122 0.000 2.670 126 H HA 0.433 4.991 4.556 0.004 0.000 0.361 126 H C 1.180 176.512 175.328 0.006 0.000 1.169 126 H CA 0.101 56.180 56.048 0.052 0.000 1.198 126 H CB 1.276 31.096 29.762 0.097 0.000 1.700 126 H HN 0.100 nan 8.280 nan 0.000 0.542 127 T N -2.771 111.715 114.554 -0.113 0.000 3.067 127 T HA -0.023 4.329 4.350 0.004 0.000 0.257 127 T C 0.157 174.719 174.700 -0.229 0.000 1.105 127 T CA 0.338 62.152 62.100 -0.477 0.000 1.104 127 T CB -0.217 68.246 68.868 -0.674 0.000 0.925 127 T HN 0.660 nan 8.240 nan 0.000 0.498 128 D N 0.320 120.693 120.400 -0.046 0.000 2.737 128 D HA -0.157 4.485 4.640 0.004 0.000 0.233 128 D C 0.172 176.386 176.300 -0.144 0.000 1.155 128 D CA 0.402 54.377 54.000 -0.042 0.000 0.667 128 D CB -1.627 39.200 40.800 0.045 0.000 1.060 128 D HN 0.575 nan 8.370 nan 0.000 0.427 129 I N -0.736 119.747 120.570 -0.146 0.000 3.927 129 I HA 0.006 4.178 4.170 0.004 0.000 0.332 129 I C 0.332 176.373 176.117 -0.126 0.000 1.485 129 I CA -0.264 60.951 61.300 -0.142 0.000 1.131 129 I CB 0.133 38.057 38.000 -0.127 0.000 1.092 129 I HN -0.112 nan 8.210 nan 0.000 0.410 130 N N 1.989 120.623 118.700 -0.109 0.000 2.492 130 N HA 0.067 4.809 4.740 0.004 0.000 0.260 130 N C 0.201 175.591 175.510 -0.201 0.000 1.215 130 N CA 0.468 53.449 53.050 -0.114 0.000 0.923 130 N CB 1.018 39.458 38.487 -0.078 0.000 1.092 130 N HN 0.261 nan 8.380 nan 0.000 0.448 131 T N -0.900 113.502 114.554 -0.252 0.000 2.912 131 T HA 0.382 4.734 4.350 0.004 0.000 0.280 131 T C -1.928 172.553 174.700 -0.365 0.000 0.989 131 T CA -1.742 60.051 62.100 -0.512 0.000 0.995 131 T CB 1.694 70.297 68.868 -0.441 0.000 1.077 131 T HN 0.132 nan 8.240 nan 0.000 0.531 132 P HA 0.102 nan 4.420 nan 0.000 0.226 132 P C 1.060 178.319 177.300 -0.068 0.000 1.146 132 P CA 0.731 63.742 63.100 -0.148 0.000 0.773 132 P CB -0.034 31.650 31.700 -0.026 0.000 0.772 133 L N -2.068 119.109 121.223 -0.077 0.000 2.408 133 L HA 0.047 4.389 4.340 0.004 0.000 0.215 133 L C 2.150 178.991 176.870 -0.049 0.000 1.081 133 L CA 1.380 56.199 54.840 -0.035 0.000 0.840 133 L CB -0.838 41.226 42.059 0.008 0.000 1.002 133 L HN 0.079 nan 8.230 nan 0.000 0.468 134 T N -4.154 110.359 114.554 -0.067 0.000 3.044 134 T HA 0.004 4.356 4.350 0.004 0.000 0.255 134 T C 1.031 175.700 174.700 -0.052 0.000 1.073 134 T CA 0.190 62.256 62.100 -0.056 0.000 1.125 134 T CB -0.656 68.181 68.868 -0.050 0.000 0.908 134 T HN 0.220 nan 8.240 nan 0.000 0.480 135 T N 1.737 116.255 114.554 -0.059 0.000 2.946 135 T HA 0.220 4.572 4.350 0.004 0.000 0.311 135 T C 1.053 175.734 174.700 -0.033 0.000 1.063 135 T CA -0.174 61.900 62.100 -0.043 0.000 1.139 135 T CB 1.036 69.882 68.868 -0.037 0.000 0.994 135 T HN 0.171 nan 8.240 nan 0.000 0.547 136 S N 1.377 117.062 115.700 -0.026 0.000 2.439 136 S HA 0.105 4.577 4.470 0.004 0.000 0.224 136 S C 1.193 175.783 174.600 -0.017 0.000 1.029 136 S CA 0.117 58.304 58.200 -0.022 0.000 0.946 136 S CB 0.021 63.210 63.200 -0.018 0.000 0.797 136 S HN 0.977 nan 8.310 nan 0.000 0.504 137 S N 0.442 116.133 115.700 -0.014 0.000 2.501 137 S HA 0.642 5.114 4.470 0.004 0.000 0.301 137 S C 0.650 175.249 174.600 -0.003 0.000 1.096 137 S CA -0.544 57.652 58.200 -0.008 0.000 1.063 137 S CB 1.621 64.817 63.200 -0.007 0.000 1.042 137 S HN 0.187 nan 8.310 nan 0.000 0.494 138 G N 1.658 110.462 108.800 0.007 0.000 3.155 138 G HA2 0.061 4.023 3.960 0.004 0.000 0.213 138 G HA3 0.061 4.023 3.960 0.004 0.000 0.213 138 G C 0.019 174.941 174.900 0.036 0.000 1.196 138 G CA -0.543 44.571 45.100 0.024 0.000 0.846 138 G HN 0.708 nan 8.290 nan 0.000 0.516 139 N N 0.831 119.545 118.700 0.022 0.000 2.431 139 N HA 0.081 4.823 4.740 0.004 0.000 0.265 139 N C 1.095 176.628 175.510 0.038 0.000 1.184 139 N CA -0.101 52.966 53.050 0.028 0.000 0.943 139 N CB 1.710 40.205 38.487 0.013 0.000 1.080 139 N HN 0.063 nan 8.380 nan 0.000 0.477 140 L N 1.265 122.524 121.223 0.059 0.000 2.622 140 L HA -0.061 4.281 4.340 0.004 0.000 0.233 140 L C 1.990 178.907 176.870 0.078 0.000 1.156 140 L CA 0.246 55.119 54.840 0.056 0.000 0.866 140 L CB -0.315 41.788 42.059 0.073 0.000 0.980 140 L HN 0.704 nan 8.230 nan 0.000 0.448 141 C N -2.880 116.469 119.300 0.081 0.000 2.514 141 C HA 0.201 4.663 4.460 0.004 0.000 0.271 141 C C 2.138 177.188 174.990 0.099 0.000 1.399 141 C CA 0.138 59.227 59.018 0.118 0.000 1.765 141 C CB -1.347 26.452 27.740 0.097 0.000 1.893 141 C HN 0.470 nan 8.230 nan 0.000 0.531 142 G N -0.342 108.492 108.800 0.057 0.000 3.233 142 G HA2 0.286 4.248 3.960 0.004 0.000 0.234 142 G HA3 0.286 4.248 3.960 0.004 0.000 0.234 142 G C 1.289 176.193 174.900 0.008 0.000 1.137 142 G CA 0.034 45.148 45.100 0.024 0.000 0.763 142 G HN 0.702 nan 8.290 nan 0.000 0.549 143 Q N -0.548 119.271 119.800 0.031 0.000 2.164 143 Q HA 0.100 4.442 4.340 0.004 0.000 0.226 143 Q C -1.312 174.745 176.000 0.094 0.000 0.813 143 Q CA -0.885 54.936 55.803 0.030 0.000 0.978 143 Q CB 0.952 29.737 28.738 0.080 0.000 1.149 143 Q HN 0.211 nan 8.270 nan 0.000 0.489 144 P HA -0.257 nan 4.420 nan 0.000 0.214 144 P C 1.401 178.729 177.300 0.046 0.000 1.172 144 P CA 1.438 64.602 63.100 0.106 0.000 0.925 144 P CB 0.060 31.879 31.700 0.199 0.000 0.793 145 V N -0.491 119.313 119.914 -0.183 0.000 2.568 145 V HA -0.263 3.860 4.120 0.004 0.000 0.253 145 V C 2.432 178.475 176.094 -0.086 0.000 1.072 145 V CA 2.030 64.190 62.300 -0.232 0.000 1.084 145 V CB -1.863 29.694 31.823 -0.443 0.000 0.676 145 V HN 0.136 nan 8.190 nan 0.000 0.469 146 A N -0.225 122.550 122.820 -0.076 0.000 1.902 146 A HA -0.169 4.153 4.320 0.004 0.000 0.217 146 A C 1.964 179.498 177.584 -0.082 0.000 1.181 146 A CA 1.763 53.712 52.037 -0.146 0.000 0.623 146 A CB -0.664 18.107 19.000 -0.381 0.000 0.818 146 A HN 0.487 nan 8.150 nan 0.000 0.443 147 F N -0.301 119.591 119.950 -0.097 0.000 2.407 147 F HA 0.065 4.594 4.527 0.003 0.000 0.299 147 F C 1.886 177.689 175.800 0.006 0.000 1.097 147 F CA 0.785 58.788 58.000 0.006 0.000 1.422 147 F CB -0.167 38.775 39.000 -0.097 0.000 1.067 147 F HN 0.090 nan 8.300 nan 0.000 0.539 148 L N -0.897 120.416 121.223 0.150 0.000 2.307 148 L HA 0.060 4.402 4.340 0.004 0.000 0.211 148 L C 0.654 177.543 176.870 0.031 0.000 1.099 148 L CA 0.155 55.041 54.840 0.076 0.000 0.816 148 L CB -0.176 41.919 42.059 0.059 0.000 0.952 148 L HN -0.062 nan 8.230 nan 0.000 0.455 149 L N 0.748 121.980 121.223 0.015 0.000 2.367 149 L HA 0.060 4.402 4.340 0.004 0.000 0.275 149 L C 1.281 178.151 176.870 -0.001 0.000 1.129 149 L CA 0.025 54.864 54.840 -0.002 0.000 0.839 149 L CB 1.198 43.248 42.059 -0.015 0.000 1.133 149 L HN 0.097 nan 8.230 nan 0.000 0.453 150 K N 1.853 122.247 120.400 -0.010 0.000 2.057 150 K HA -0.175 4.147 4.320 0.004 0.000 0.207 150 K C 1.382 177.964 176.600 -0.029 0.000 1.049 150 K CA 1.367 57.641 56.287 -0.022 0.000 0.931 150 K CB 0.118 32.607 32.500 -0.018 0.000 0.714 150 K HN 0.521 nan 8.250 nan 0.000 0.440 151 E N 0.437 120.624 120.200 -0.022 0.000 2.401 151 E HA -0.118 4.234 4.350 0.004 0.000 0.199 151 E C 0.846 177.433 176.600 -0.022 0.000 1.023 151 E CA 0.611 56.996 56.400 -0.024 0.000 0.859 151 E CB 0.102 29.789 29.700 -0.021 0.000 0.780 151 E HN 0.038 nan 8.360 nan 0.000 0.523 152 L N 0.206 121.424 121.223 -0.009 0.000 2.667 152 L HA 0.154 4.496 4.340 0.004 0.000 0.232 152 L C 0.422 177.255 176.870 -0.062 0.000 1.138 152 L CA 0.149 55.005 54.840 0.027 0.000 0.921 152 L CB -0.094 42.027 42.059 0.104 0.000 1.180 152 L HN -0.128 nan 8.230 nan 0.000 0.487 153 K N 0.145 120.470 120.400 -0.125 0.000 2.416 153 K HA 0.325 4.647 4.320 0.004 0.000 0.283 153 K C 1.106 177.530 176.600 -0.293 0.000 1.037 153 K CA 0.876 57.018 56.287 -0.242 0.000 0.995 153 K CB 0.117 32.528 32.500 -0.150 0.000 0.938 153 K HN 0.283 nan 8.250 nan 0.000 0.475 154 G N 3.830 112.344 108.800 -0.478 0.000 2.159 154 G HA2 -0.222 3.740 3.960 0.004 0.000 0.256 154 G HA3 -0.222 3.740 3.960 0.004 0.000 0.256 154 G C 0.571 175.289 174.900 -0.305 0.000 0.977 154 G CA 0.125 45.007 45.100 -0.362 0.000 0.652 154 G HN 0.652 nan 8.290 nan 0.000 0.531 155 K N -0.529 119.664 120.400 -0.346 0.000 2.404 155 K HA 0.338 4.660 4.320 0.004 0.000 0.194 155 K C 0.477 177.096 176.600 0.032 0.000 1.023 155 K CA 0.718 56.952 56.287 -0.088 0.000 1.094 155 K CB -0.053 32.478 32.500 0.052 0.000 0.841 155 K HN 0.792 nan 8.250 nan 0.000 0.523 156 F N -0.348 119.540 119.950 -0.104 0.000 2.654 156 F HA 0.499 5.028 4.527 0.004 0.000 0.308 156 F C -2.866 172.900 175.800 -0.056 0.000 1.108 156 F CA -2.964 54.982 58.000 -0.090 0.000 0.957 156 F CB 0.315 39.222 39.000 -0.154 0.000 1.309 156 F HN -0.253 nan 8.300 nan 0.000 0.446 157 P HA 0.050 nan 4.420 nan 0.000 0.267 157 P C -0.815 176.572 177.300 0.144 0.000 1.200 157 P CA -0.041 63.164 63.100 0.175 0.000 0.772 157 P CB 0.756 32.668 31.700 0.353 0.000 0.855 158 D N 1.230 121.633 120.400 0.006 0.000 2.434 158 D HA 0.084 4.726 4.640 0.004 0.000 0.252 158 D C 0.162 176.328 176.300 -0.224 0.000 1.185 158 D CA 0.195 54.158 54.000 -0.062 0.000 0.886 158 D CB 0.510 41.272 40.800 -0.063 0.000 1.148 158 D HN 0.033 nan 8.370 nan 0.000 0.483 159 V N 5.227 125.057 119.914 -0.140 0.000 2.498 159 V HA 0.169 4.291 4.120 0.004 0.000 0.279 159 V C -1.918 174.106 176.094 -0.115 0.000 1.048 159 V CA -1.609 60.459 62.300 -0.387 0.000 0.967 159 V CB 1.217 33.064 31.823 0.040 0.000 0.988 159 V HN 0.377 nan 8.190 nan 0.000 0.473 160 P HA 0.214 nan 4.420 nan 0.000 0.264 160 P C 0.914 178.310 177.300 0.161 0.000 1.193 160 P CA 1.323 64.408 63.100 -0.026 0.000 0.763 160 P CB 0.515 32.196 31.700 -0.032 0.000 0.810 161 G N 1.600 110.471 108.800 0.117 0.000 2.195 161 G HA2 -0.286 3.676 3.960 0.004 0.000 0.246 161 G HA3 -0.286 3.676 3.960 0.004 0.000 0.246 161 G C 0.375 175.240 174.900 -0.058 0.000 0.984 161 G CA -0.300 44.811 45.100 0.019 0.000 0.633 161 G HN 0.454 nan 8.290 nan 0.000 0.525 162 F N 1.573 121.565 119.950 0.070 0.000 2.724 162 F HA 0.270 4.799 4.527 0.003 0.000 0.310 162 F C 2.154 177.786 175.800 -0.280 0.000 1.107 162 F CA 0.652 58.544 58.000 -0.179 0.000 1.218 162 F CB 0.579 39.537 39.000 -0.071 0.000 1.042 162 F HN 0.214 nan 8.300 nan 0.000 0.540 163 S N 0.546 116.299 115.700 0.088 0.000 2.440 163 S HA -0.207 4.265 4.470 0.004 0.000 0.238 163 S C 1.838 176.465 174.600 0.045 0.000 1.010 163 S CA 1.036 59.270 58.200 0.056 0.000 0.972 163 S CB -0.922 62.330 63.200 0.088 0.000 0.774 163 S HN 0.693 nan 8.310 nan 0.000 0.501 164 W N 1.820 123.160 121.300 0.067 0.000 2.519 164 W HA 0.291 4.953 4.660 0.003 0.000 0.266 164 W C -0.163 176.403 176.519 0.077 0.000 1.253 164 W CA -0.351 57.021 57.345 0.046 0.000 1.274 164 W CB -1.012 28.452 29.460 0.006 0.000 1.114 164 W HN -0.010 nan 8.180 nan 0.000 0.596 165 V N 3.507 122.930 119.914 -0.819 0.000 2.572 165 V HA 0.101 4.223 4.120 0.004 0.000 0.291 165 V C 0.268 176.244 176.094 -0.196 0.000 1.039 165 V CA 0.753 62.636 62.300 -0.695 0.000 1.055 165 V CB 0.815 32.206 31.823 -0.720 0.000 0.969 165 V HN -0.012 nan 8.190 nan 0.000 0.482 166 T N 7.239 121.745 114.554 -0.080 0.000 2.815 166 T HA 0.360 4.712 4.350 0.004 0.000 0.289 166 T C -2.533 172.162 174.700 -0.009 0.000 1.000 166 T CA -1.276 60.811 62.100 -0.021 0.000 0.958 166 T CB 1.465 70.345 68.868 0.021 0.000 0.944 166 T HN 0.425 nan 8.240 nan 0.000 0.442 167 P HA 0.010 nan 4.420 nan 0.000 0.255 167 P C 0.771 178.076 177.300 0.007 0.000 1.161 167 P CA -0.078 63.023 63.100 0.001 0.000 0.768 167 P CB -0.011 31.678 31.700 -0.018 0.000 0.746 168 C N 3.552 122.863 119.300 0.018 0.000 3.019 168 C HA 0.341 4.803 4.460 0.004 0.000 0.295 168 C C 0.889 175.886 174.990 0.010 0.000 1.256 168 C CA -0.373 58.657 59.018 0.020 0.000 1.706 168 C CB -0.759 27.002 27.740 0.036 0.000 2.153 168 C HN 0.474 nan 8.230 nan 0.000 0.618 169 I N 0.335 120.908 120.570 0.006 0.000 2.569 169 I HA 0.578 4.750 4.170 0.004 0.000 0.296 169 I C -0.381 175.734 176.117 -0.004 0.000 1.028 169 I CA -0.384 60.916 61.300 -0.000 0.000 1.082 169 I CB 1.377 39.375 38.000 -0.002 0.000 1.264 169 I HN 0.090 nan 8.210 nan 0.000 0.429 170 S N 3.179 118.878 115.700 -0.002 0.000 2.632 170 S HA 0.601 5.073 4.470 0.004 0.000 0.271 170 S C 1.363 175.966 174.600 0.005 0.000 1.260 170 S CA 0.191 58.389 58.200 -0.002 0.000 1.010 170 S CB 1.460 64.658 63.200 -0.004 0.000 0.965 170 S HN 0.941 nan 8.310 nan 0.000 0.534 171 A N 3.235 126.058 122.820 0.006 0.000 2.024 171 A HA -0.060 4.262 4.320 0.004 0.000 0.220 171 A C 1.811 179.433 177.584 0.064 0.000 1.164 171 A CA 1.622 53.670 52.037 0.020 0.000 0.643 171 A CB -0.570 18.438 19.000 0.013 0.000 0.806 171 A HN 0.763 nan 8.150 nan 0.000 0.451 172 K N 0.350 120.787 120.400 0.062 0.000 2.432 172 K HA 0.016 4.338 4.320 0.004 0.000 0.196 172 K C 0.290 176.950 176.600 0.099 0.000 1.038 172 K CA 0.854 57.198 56.287 0.096 0.000 0.986 172 K CB 0.075 32.576 32.500 0.002 0.000 0.782 172 K HN 0.460 nan 8.250 nan 0.000 0.485 173 D N -0.412 120.031 120.400 0.072 0.000 2.402 173 D HA 0.116 4.758 4.640 0.004 0.000 0.216 173 D C -0.168 176.188 176.300 0.093 0.000 1.128 173 D CA 0.044 54.086 54.000 0.069 0.000 0.833 173 D CB 0.597 41.413 40.800 0.027 0.000 0.971 173 D HN 0.159 nan 8.370 nan 0.000 0.503 174 I N 0.535 121.159 120.570 0.090 0.000 2.608 174 I HA 0.336 4.508 4.170 0.004 0.000 0.295 174 I C -1.499 174.621 176.117 0.006 0.000 1.049 174 I CA -0.785 60.518 61.300 0.005 0.000 1.063 174 I CB 2.315 40.225 38.000 -0.151 0.000 1.248 174 I HN -0.406 nan 8.210 nan 0.000 0.424 175 V N 7.144 127.053 119.914 -0.008 0.000 2.577 175 V HA 0.404 4.526 4.120 0.004 0.000 0.303 175 V C -1.180 174.949 176.094 0.058 0.000 1.042 175 V CA -0.487 61.839 62.300 0.044 0.000 0.872 175 V CB 1.780 33.693 31.823 0.150 0.000 0.998 175 V HN 0.532 nan 8.190 nan 0.000 0.423 176 Y N 4.691 125.109 120.300 0.197 0.000 2.352 176 Y HA 0.714 5.266 4.550 0.003 0.000 0.326 176 Y C 0.261 176.309 175.900 0.247 0.000 1.166 176 Y CA -0.654 57.583 58.100 0.228 0.000 1.182 176 Y CB 1.535 40.088 38.460 0.156 0.000 1.216 176 Y HN 0.409 nan 8.280 nan 0.000 0.474 177 I N 1.201 121.990 120.570 0.364 0.000 2.571 177 I HA 0.460 4.632 4.170 0.004 0.000 0.289 177 I C 0.370 176.570 176.117 0.140 0.000 1.115 177 I CA -0.523 60.915 61.300 0.230 0.000 1.045 177 I CB 2.166 40.218 38.000 0.087 0.000 1.238 177 I HN 0.797 nan 8.210 nan 0.000 0.424 178 G N 5.040 113.916 108.800 0.127 0.000 2.179 178 G HA2 -0.176 3.786 3.960 0.004 0.000 0.220 178 G HA3 -0.176 3.786 3.960 0.004 0.000 0.220 178 G C 0.121 175.042 174.900 0.034 0.000 0.990 178 G CA -0.684 44.457 45.100 0.068 0.000 0.646 178 G HN 0.464 nan 8.290 nan 0.000 0.517 179 L N 0.510 121.752 121.223 0.032 0.000 2.578 179 L HA 0.308 4.650 4.340 0.004 0.000 0.279 179 L C 1.696 178.516 176.870 -0.084 0.000 1.227 179 L CA 1.419 56.214 54.840 -0.074 0.000 0.900 179 L CB 0.388 42.352 42.059 -0.159 0.000 1.144 179 L HN 0.615 nan 8.230 nan 0.000 0.496 180 R N 0.569 120.988 120.500 -0.136 0.000 2.371 180 R HA 0.129 4.471 4.340 0.004 0.000 0.261 180 R C -0.707 175.515 176.300 -0.130 0.000 0.768 180 R CA -0.347 55.688 56.100 -0.109 0.000 0.992 180 R CB 0.192 30.448 30.300 -0.072 0.000 1.687 180 R HN 0.525 nan 8.270 nan 0.000 0.463 181 D N 1.311 121.604 120.400 -0.178 0.000 2.714 181 D HA 0.217 4.859 4.640 0.004 0.000 0.264 181 D C -1.414 174.858 176.300 -0.047 0.000 1.231 181 D CA -0.238 53.694 54.000 -0.114 0.000 0.802 181 D CB 1.579 42.293 40.800 -0.143 0.000 1.319 181 D HN 0.071 nan 8.370 nan 0.000 0.528 182 V N 2.102 121.973 119.914 -0.071 0.000 2.417 182 V HA 0.402 4.524 4.120 0.004 0.000 0.291 182 V C 0.368 176.443 176.094 -0.032 0.000 1.024 182 V CA -0.966 61.297 62.300 -0.062 0.000 0.861 182 V CB 1.646 33.401 31.823 -0.115 0.000 0.985 182 V HN 0.295 nan 8.190 nan 0.000 0.436 183 D N 5.745 126.140 120.400 -0.009 0.000 2.368 183 D HA 0.148 4.790 4.640 0.004 0.000 0.240 183 D C -1.440 174.868 176.300 0.014 0.000 1.169 183 D CA -1.438 52.559 54.000 -0.004 0.000 0.906 183 D CB 1.165 41.962 40.800 -0.005 0.000 1.187 183 D HN 0.238 nan 8.370 nan 0.000 0.435 184 P HA -0.138 nan 4.420 nan 0.000 0.214 184 P C 1.409 178.763 177.300 0.090 0.000 1.163 184 P CA 1.729 64.853 63.100 0.040 0.000 0.889 184 P CB 0.120 31.821 31.700 0.002 0.000 0.790 185 G N -0.228 108.598 108.800 0.042 0.000 2.440 185 G HA2 -0.272 3.690 3.960 0.004 0.000 0.218 185 G HA3 -0.272 3.690 3.960 0.004 0.000 0.218 185 G C 1.462 176.417 174.900 0.092 0.000 1.154 185 G CA 0.773 45.909 45.100 0.060 0.000 0.767 185 G HN 0.299 nan 8.290 nan 0.000 0.552 186 E N -0.642 119.576 120.200 0.030 0.000 2.077 186 E HA -0.159 4.193 4.350 0.004 0.000 0.193 186 E C 2.174 178.752 176.600 -0.037 0.000 0.989 186 E CA 0.747 57.132 56.400 -0.025 0.000 0.800 186 E CB -0.305 29.355 29.700 -0.066 0.000 0.746 186 E HN 0.569 nan 8.360 nan 0.000 0.452 187 H N -0.261 118.765 119.070 -0.074 0.000 2.353 187 H HA -0.181 4.377 4.556 0.004 0.000 0.300 187 H C 2.051 177.358 175.328 -0.035 0.000 1.090 187 H CA 1.612 57.600 56.048 -0.100 0.000 1.327 187 H CB -0.054 29.659 29.762 -0.082 0.000 1.383 187 H HN 0.230 nan 8.280 nan 0.000 0.508 188 Y N 1.162 121.419 120.300 -0.072 0.000 2.181 188 Y HA -0.190 4.362 4.550 0.003 0.000 0.288 188 Y C 2.552 178.382 175.900 -0.117 0.000 1.146 188 Y CA 1.686 59.734 58.100 -0.086 0.000 1.164 188 Y CB -0.557 37.887 38.460 -0.026 0.000 0.982 188 Y HN 0.124 nan 8.280 nan 0.000 0.515 189 I N 0.591 121.110 120.570 -0.085 0.000 2.179 189 I HA -0.315 3.857 4.170 0.004 0.000 0.242 189 I C 2.521 178.514 176.117 -0.206 0.000 1.088 189 I CA 1.902 63.112 61.300 -0.150 0.000 1.357 189 I CB -0.552 37.425 38.000 -0.038 0.000 1.051 189 I HN 0.393 nan 8.210 nan 0.000 0.409 190 I N -1.054 119.394 120.570 -0.203 0.000 2.286 190 I HA -0.225 3.947 4.170 0.004 0.000 0.248 190 I C 2.325 178.345 176.117 -0.161 0.000 1.115 190 I CA 1.445 62.650 61.300 -0.157 0.000 1.392 190 I CB -0.533 37.340 38.000 -0.211 0.000 1.065 190 I HN 0.087 nan 8.210 nan 0.000 0.418 191 K N 1.333 121.555 120.400 -0.297 0.000 2.031 191 K HA -0.020 4.303 4.320 0.004 0.000 0.205 191 K C 2.196 178.652 176.600 -0.241 0.000 1.049 191 K CA 1.863 57.999 56.287 -0.251 0.000 0.939 191 K CB -0.987 31.310 32.500 -0.338 0.000 0.717 191 K HN 0.356 nan 8.250 nan 0.000 0.438 192 T N 2.076 116.401 114.554 -0.382 0.000 2.788 192 T HA -0.096 4.256 4.350 0.004 0.000 0.268 192 T C 1.645 176.220 174.700 -0.209 0.000 1.044 192 T CA 0.939 62.817 62.100 -0.371 0.000 1.139 192 T CB -0.075 68.398 68.868 -0.658 0.000 0.867 192 T HN -0.053 nan 8.240 nan 0.000 0.454 193 L N 0.308 121.428 121.223 -0.172 0.000 2.554 193 L HA 0.330 4.672 4.340 0.004 0.000 0.226 193 L C 1.828 178.667 176.870 -0.052 0.000 1.137 193 L CA 0.659 55.444 54.840 -0.091 0.000 0.863 193 L CB -0.984 41.035 42.059 -0.066 0.000 0.985 193 L HN 0.465 nan 8.230 nan 0.000 0.451 194 G N 0.288 109.052 108.800 -0.060 0.000 2.246 194 G HA2 -0.296 3.666 3.960 0.004 0.000 0.273 194 G HA3 -0.296 3.666 3.960 0.004 0.000 0.273 194 G C 0.420 175.320 174.900 0.000 0.000 1.055 194 G CA 0.147 45.227 45.100 -0.033 0.000 0.851 194 G HN 0.308 nan 8.290 nan 0.000 0.500 195 I N -0.164 120.424 120.570 0.029 0.000 2.588 195 I HA 0.203 4.375 4.170 0.004 0.000 0.283 195 I C 0.880 177.010 176.117 0.022 0.000 1.119 195 I CA -0.480 60.865 61.300 0.076 0.000 1.419 195 I CB 0.927 39.024 38.000 0.161 0.000 1.394 195 I HN 0.052 nan 8.210 nan 0.000 0.562 196 K N 7.222 127.546 120.400 -0.126 0.000 2.322 196 K HA 0.265 4.587 4.320 0.004 0.000 0.283 196 K C -1.200 175.276 176.600 -0.207 0.000 1.042 196 K CA 0.131 56.139 56.287 -0.465 0.000 0.958 196 K CB 0.360 32.227 32.500 -1.055 0.000 0.984 196 K HN 0.420 nan 8.250 nan 0.000 0.473 197 Y N 1.053 121.137 120.300 -0.361 0.000 2.609 197 Y HA 0.594 5.146 4.550 0.003 0.000 0.336 197 Y C -1.550 174.064 175.900 -0.476 0.000 1.129 197 Y CA -1.648 56.341 58.100 -0.185 0.000 1.040 197 Y CB 0.938 39.388 38.460 -0.017 0.000 1.310 197 Y HN 0.315 nan 8.280 nan 0.000 0.460 198 F N 2.345 122.437 119.950 0.235 0.000 2.552 198 F HA 0.507 5.036 4.527 0.003 0.000 0.369 198 F C 0.399 176.302 175.800 0.173 0.000 1.112 198 F CA -0.685 57.395 58.000 0.133 0.000 1.129 198 F CB 1.413 40.431 39.000 0.030 0.000 1.360 198 F HN 0.724 nan 8.300 nan 0.000 0.473 199 S N 2.095 117.986 115.700 0.317 0.000 2.617 199 S HA 0.173 4.645 4.470 0.004 0.000 0.259 199 S C 1.536 176.219 174.600 0.138 0.000 1.301 199 S CA -0.775 57.521 58.200 0.160 0.000 0.984 199 S CB 0.762 64.007 63.200 0.075 0.000 0.954 199 S HN 0.482 nan 8.310 nan 0.000 0.572 200 M N 1.378 121.024 119.600 0.077 0.000 2.195 200 M HA -0.094 4.389 4.480 0.004 0.000 0.260 200 M C 2.480 178.821 176.300 0.069 0.000 1.066 200 M CA 2.202 57.542 55.300 0.066 0.000 1.089 200 M CB -2.478 30.145 32.600 0.038 0.000 1.377 200 M HN 1.038 nan 8.290 nan 0.000 0.411 201 T N -1.989 112.606 114.554 0.068 0.000 2.904 201 T HA -0.104 4.248 4.350 0.004 0.000 0.267 201 T C 1.618 176.367 174.700 0.081 0.000 1.059 201 T CA 1.398 63.535 62.100 0.061 0.000 1.137 201 T CB 0.007 68.905 68.868 0.049 0.000 0.879 201 T HN 0.236 nan 8.240 nan 0.000 0.467 202 E N 0.804 121.077 120.200 0.122 0.000 2.107 202 E HA 0.077 4.429 4.350 0.004 0.000 0.191 202 E C 2.361 179.055 176.600 0.157 0.000 0.982 202 E CA 0.668 57.163 56.400 0.157 0.000 0.809 202 E CB -0.568 29.273 29.700 0.235 0.000 0.756 202 E HN 0.399 nan 8.360 nan 0.000 0.459 203 V N 1.612 121.609 119.914 0.138 0.000 2.343 203 V HA -0.252 3.871 4.120 0.004 0.000 0.247 203 V C 1.494 177.613 176.094 0.040 0.000 1.051 203 V CA 1.986 64.329 62.300 0.072 0.000 1.036 203 V CB -0.461 31.398 31.823 0.061 0.000 0.654 203 V HN 0.219 nan 8.190 nan 0.000 0.451 204 D N -0.164 120.264 120.400 0.046 0.000 2.144 204 D HA -0.177 4.465 4.640 0.004 0.000 0.199 204 D C 2.163 178.478 176.300 0.026 0.000 0.984 204 D CA 1.469 55.488 54.000 0.031 0.000 0.834 204 D CB -0.153 40.666 40.800 0.032 0.000 0.955 204 D HN 0.459 nan 8.370 nan 0.000 0.465 205 K N 0.352 120.775 120.400 0.038 0.000 2.031 205 K HA -0.030 4.292 4.320 0.004 0.000 0.205 205 K C 2.109 178.725 176.600 0.027 0.000 1.049 205 K CA 0.687 56.994 56.287 0.033 0.000 0.939 205 K CB 0.024 32.549 32.500 0.042 0.000 0.717 205 K HN 0.103 nan 8.250 nan 0.000 0.438 206 L N -0.218 121.027 121.223 0.037 0.000 2.298 206 L HA 0.226 4.568 4.340 0.004 0.000 0.209 206 L C 0.773 177.630 176.870 -0.022 0.000 1.084 206 L CA 0.277 55.129 54.840 0.019 0.000 0.816 206 L CB -0.081 42.005 42.059 0.046 0.000 0.967 206 L HN 0.486 nan 8.230 nan 0.000 0.460 207 G N 0.305 109.086 108.800 -0.033 0.000 2.785 207 G HA2 -0.213 3.749 3.960 0.004 0.000 0.686 207 G HA3 -0.213 3.749 3.960 0.004 0.000 0.686 207 G C 0.014 174.841 174.900 -0.122 0.000 1.155 207 G CA -0.293 44.762 45.100 -0.076 0.000 0.760 207 G HN -0.007 nan 8.290 nan 0.000 0.624 208 I N 2.235 122.709 120.570 -0.160 0.000 2.423 208 I HA 0.021 4.193 4.170 0.004 0.000 0.254 208 I C 2.540 178.528 176.117 -0.215 0.000 1.151 208 I CA 3.132 64.325 61.300 -0.179 0.000 1.421 208 I CB -0.519 37.380 38.000 -0.168 0.000 1.079 208 I HN 0.922 nan 8.210 nan 0.000 0.431 209 G N -0.115 108.493 108.800 -0.320 0.000 2.453 209 G HA2 -0.340 3.622 3.960 0.004 0.000 0.215 209 G HA3 -0.340 3.622 3.960 0.004 0.000 0.215 209 G C 1.728 176.589 174.900 -0.065 0.000 1.201 209 G CA 1.003 45.980 45.100 -0.205 0.000 0.784 209 G HN 0.317 nan 8.290 nan 0.000 0.545 210 K N 0.347 120.692 120.400 -0.092 0.000 2.097 210 K HA 0.012 4.334 4.320 0.004 0.000 0.206 210 K C 2.496 178.997 176.600 -0.165 0.000 1.049 210 K CA 1.092 57.335 56.287 -0.072 0.000 0.933 210 K CB -0.695 31.782 32.500 -0.039 0.000 0.717 210 K HN 0.177 nan 8.250 nan 0.000 0.442 211 V N 0.722 120.471 119.914 -0.275 0.000 2.287 211 V HA -0.288 3.834 4.120 0.004 0.000 0.248 211 V C 2.332 178.004 176.094 -0.704 0.000 1.053 211 V CA 1.882 63.786 62.300 -0.659 0.000 1.027 211 V CB -0.453 31.010 31.823 -0.600 0.000 0.646 211 V HN 0.349 nan 8.190 nan 0.000 0.447 212 M N -0.665 118.680 119.600 -0.425 0.000 2.175 212 M HA -0.143 4.339 4.480 0.004 0.000 0.264 212 M C 2.120 178.117 176.300 -0.506 0.000 1.063 212 M CA 1.472 56.439 55.300 -0.554 0.000 1.119 212 M CB -1.291 31.135 32.600 -0.290 0.000 1.377 212 M HN 0.485 nan 8.290 nan 0.000 0.415 213 E N 0.499 120.590 120.200 -0.182 0.000 2.058 213 E HA -0.209 4.143 4.350 0.004 0.000 0.194 213 E C 1.821 178.417 176.600 -0.006 0.000 0.997 213 E CA 1.495 57.890 56.400 -0.008 0.000 0.801 213 E CB 0.138 29.852 29.700 0.023 0.000 0.746 213 E HN 0.560 nan 8.360 nan 0.000 0.450 214 E N -0.759 119.393 120.200 -0.080 0.000 2.112 214 E HA -0.124 4.228 4.350 0.004 0.000 0.190 214 E C 2.201 178.871 176.600 0.117 0.000 0.979 214 E CA 1.427 57.864 56.400 0.062 0.000 0.814 214 E CB 0.024 29.831 29.700 0.179 0.000 0.762 214 E HN 0.422 nan 8.360 nan 0.000 0.460 215 T N -0.756 113.730 114.554 -0.113 0.000 2.788 215 T HA -0.140 4.212 4.350 0.004 0.000 0.268 215 T C 1.636 176.419 174.700 0.139 0.000 1.044 215 T CA 0.839 62.948 62.100 0.015 0.000 1.139 215 T CB -0.340 68.387 68.868 -0.234 0.000 0.867 215 T HN -0.027 nan 8.240 nan 0.000 0.454 216 F N 1.728 121.730 119.950 0.087 0.000 2.206 216 F HA 0.209 4.738 4.527 0.003 0.000 0.298 216 F C 3.108 178.959 175.800 0.085 0.000 1.090 216 F CA 0.222 58.264 58.000 0.070 0.000 1.323 216 F CB -1.266 37.750 39.000 0.027 0.000 1.028 216 F HN 0.288 nan 8.300 nan 0.000 0.492 217 S N -0.947 114.922 115.700 0.282 0.000 2.383 217 S HA -0.254 4.219 4.470 0.004 0.000 0.227 217 S C 2.119 176.835 174.600 0.193 0.000 1.026 217 S CA 1.028 59.346 58.200 0.197 0.000 0.981 217 S CB -0.631 62.668 63.200 0.165 0.000 0.818 217 S HN 0.439 nan 8.310 nan 0.000 0.472 218 Y N 1.384 121.752 120.300 0.114 0.000 2.184 218 Y HA 0.169 4.721 4.550 0.003 0.000 0.290 218 Y C 1.831 177.782 175.900 0.085 0.000 1.129 218 Y CA 1.601 59.756 58.100 0.091 0.000 1.144 218 Y CB -0.165 38.358 38.460 0.104 0.000 0.995 218 Y HN 0.235 nan 8.280 nan 0.000 0.513 219 L N -0.671 120.690 121.223 0.229 0.000 2.307 219 L HA -0.009 4.333 4.340 0.004 0.000 0.211 219 L C 1.413 178.323 176.870 0.066 0.000 1.099 219 L CA 0.586 55.499 54.840 0.123 0.000 0.816 219 L CB -0.030 42.176 42.059 0.245 0.000 0.952 219 L HN 0.251 nan 8.230 nan 0.000 0.455 220 L N -1.743 119.539 121.223 0.099 0.000 2.817 220 L HA 0.269 4.611 4.340 0.004 0.000 0.248 220 L C 2.333 179.217 176.870 0.023 0.000 1.133 220 L CA 0.168 55.036 54.840 0.047 0.000 0.935 220 L CB -0.102 41.981 42.059 0.040 0.000 1.266 220 L HN 0.106 nan 8.230 nan 0.000 0.535 221 G N 0.625 109.444 108.800 0.033 0.000 2.469 221 G HA2 -0.284 3.678 3.960 0.004 0.000 0.219 221 G HA3 -0.284 3.678 3.960 0.004 0.000 0.219 221 G C 1.708 176.605 174.900 -0.006 0.000 1.150 221 G CA 0.798 45.910 45.100 0.020 0.000 0.763 221 G HN 0.224 nan 8.290 nan 0.000 0.561 222 R N -1.078 119.406 120.500 -0.027 0.000 2.080 222 R HA 0.146 4.488 4.340 0.004 0.000 0.222 222 R C 0.093 176.378 176.300 -0.024 0.000 1.107 222 R CA 0.743 56.825 56.100 -0.031 0.000 0.980 222 R CB 0.173 30.443 30.300 -0.050 0.000 0.879 222 R HN 0.007 nan 8.270 nan 0.000 0.439 223 K N 0.605 120.991 120.400 -0.024 0.000 2.523 223 K HA 0.238 4.560 4.320 0.004 0.000 0.257 223 K C -1.584 175.006 176.600 -0.017 0.000 0.932 223 K CA -0.854 55.422 56.287 -0.018 0.000 0.812 223 K CB 2.149 34.639 32.500 -0.017 0.000 1.326 223 K HN -0.210 nan 8.250 nan 0.000 0.433 224 K N 3.009 123.397 120.400 -0.020 0.000 2.276 224 K HA 0.258 4.580 4.320 0.004 0.000 0.285 224 K C 0.117 176.705 176.600 -0.020 0.000 1.062 224 K CA -0.338 55.932 56.287 -0.028 0.000 0.918 224 K CB 0.657 33.133 32.500 -0.040 0.000 1.055 224 K HN 0.483 nan 8.250 nan 0.000 0.477 225 R N 2.454 122.943 120.500 -0.018 0.000 2.836 225 R HA 0.590 4.932 4.340 0.004 0.000 0.269 225 R C -2.939 173.345 176.300 -0.027 0.000 1.010 225 R CA -2.457 53.636 56.100 -0.011 0.000 0.930 225 R CB -0.128 30.174 30.300 0.004 0.000 1.218 225 R HN 0.222 nan 8.270 nan 0.000 0.473 226 P HA 0.114 nan 4.420 nan 0.000 0.265 226 P C -0.473 176.818 177.300 -0.016 0.000 1.187 226 P CA 0.269 63.322 63.100 -0.079 0.000 0.766 226 P CB 0.360 31.939 31.700 -0.202 0.000 0.820 227 I N 2.635 123.221 120.570 0.026 0.000 2.377 227 I HA 0.263 4.435 4.170 0.004 0.000 0.293 227 I C 0.366 176.576 176.117 0.154 0.000 0.987 227 I CA -0.543 60.805 61.300 0.080 0.000 1.185 227 I CB 1.044 39.084 38.000 0.068 0.000 1.341 227 I HN 0.418 nan 8.210 nan 0.000 0.455 228 H N 6.328 125.460 119.070 0.102 0.000 2.551 228 H HA 0.478 5.036 4.556 0.004 0.000 0.321 228 H C -1.311 174.100 175.328 0.137 0.000 1.028 228 H CA -0.730 55.425 56.048 0.179 0.000 1.215 228 H CB 1.334 31.193 29.762 0.161 0.000 1.414 228 H HN 0.431 nan 8.280 nan 0.000 0.480 229 L N 4.719 125.890 121.223 -0.088 0.000 2.265 229 L HA 0.399 4.741 4.340 0.004 0.000 0.289 229 L C -0.666 176.195 176.870 -0.015 0.000 1.033 229 L CA 0.023 54.871 54.840 0.014 0.000 0.814 229 L CB 1.280 43.344 42.059 0.008 0.000 1.203 229 L HN 0.554 nan 8.230 nan 0.000 0.423 230 S N 5.361 121.093 115.700 0.054 0.000 2.474 230 S HA 0.456 4.928 4.470 0.004 0.000 0.320 230 S C -0.952 173.524 174.600 -0.207 0.000 1.067 230 S CA -0.414 57.745 58.200 -0.069 0.000 1.127 230 S CB -0.118 62.921 63.200 -0.269 0.000 0.971 230 S HN 0.442 nan 8.310 nan 0.000 0.472 231 F N 4.782 124.596 119.950 -0.227 0.000 2.334 231 F HA 0.365 4.894 4.527 0.003 0.000 0.367 231 F C 0.172 175.821 175.800 -0.252 0.000 1.115 231 F CA -1.377 56.507 58.000 -0.193 0.000 1.116 231 F CB 0.763 39.687 39.000 -0.126 0.000 1.230 231 F HN 0.446 nan 8.300 nan 0.000 0.484 232 D N 4.681 125.071 120.400 -0.017 0.000 2.312 232 D HA 0.056 4.698 4.640 0.004 0.000 0.252 232 D C 1.078 177.552 176.300 0.290 0.000 1.150 232 D CA 0.140 54.145 54.000 0.008 0.000 0.870 232 D CB 1.917 42.810 40.800 0.154 0.000 1.153 232 D HN 0.442 nan 8.370 nan 0.000 0.457 233 V N 3.666 123.720 119.914 0.234 0.000 2.568 233 V HA -0.265 3.857 4.120 0.004 0.000 0.253 233 V C 1.636 177.886 176.094 0.260 0.000 1.072 233 V CA 2.256 64.710 62.300 0.257 0.000 1.084 233 V CB -0.418 31.477 31.823 0.120 0.000 0.676 233 V HN 0.674 nan 8.190 nan 0.000 0.469 234 D N -0.387 120.147 120.400 0.222 0.000 2.378 234 D HA 0.004 4.646 4.640 0.004 0.000 0.227 234 D C 1.892 178.310 176.300 0.196 0.000 1.012 234 D CA 0.968 55.096 54.000 0.214 0.000 0.905 234 D CB -0.433 40.514 40.800 0.245 0.000 0.895 234 D HN 0.346 nan 8.370 nan 0.000 0.532 235 G N 0.079 108.997 108.800 0.197 0.000 2.443 235 G HA2 -0.001 3.961 3.960 0.004 0.000 0.219 235 G HA3 -0.001 3.961 3.960 0.004 0.000 0.219 235 G C 0.781 175.777 174.900 0.160 0.000 1.131 235 G CA 0.060 45.228 45.100 0.112 0.000 0.775 235 G HN 0.284 nan 8.290 nan 0.000 0.547 236 L N 0.510 121.887 121.223 0.257 0.000 2.421 236 L HA 0.258 4.600 4.340 0.004 0.000 0.263 236 L C 0.225 177.265 176.870 0.283 0.000 1.122 236 L CA -0.868 54.149 54.840 0.295 0.000 0.804 236 L CB 1.034 43.298 42.059 0.342 0.000 1.150 236 L HN 0.078 nan 8.230 nan 0.000 0.457 237 D N 2.157 122.766 120.400 0.349 0.000 2.472 237 D HA 0.004 4.646 4.640 0.004 0.000 0.237 237 D C -1.759 174.608 176.300 0.112 0.000 1.141 237 D CA -1.122 52.997 54.000 0.199 0.000 0.875 237 D CB 1.820 42.710 40.800 0.150 0.000 1.192 237 D HN 0.247 nan 8.370 nan 0.000 0.450 238 P HA -0.134 nan 4.420 nan 0.000 0.222 238 P C 1.352 178.608 177.300 -0.074 0.000 1.142 238 P CA 0.356 63.463 63.100 0.011 0.000 0.788 238 P CB 0.293 31.996 31.700 0.004 0.000 0.767 239 V N -2.262 117.508 119.914 -0.241 0.000 2.970 239 V HA -0.149 3.973 4.120 0.004 0.000 0.260 239 V C 1.373 177.169 176.094 -0.496 0.000 1.100 239 V CA 1.654 63.691 62.300 -0.439 0.000 1.122 239 V CB -0.855 30.564 31.823 -0.673 0.000 0.721 239 V HN 0.008 nan 8.190 nan 0.000 0.483 240 F N -0.257 119.733 119.950 0.067 0.000 2.592 240 F HA 0.188 4.717 4.527 0.003 0.000 0.280 240 F C 1.501 177.353 175.800 0.086 0.000 1.083 240 F CA 0.780 58.833 58.000 0.087 0.000 1.365 240 F CB -0.205 38.889 39.000 0.157 0.000 1.100 240 F HN 0.155 nan 8.300 nan 0.000 0.633 241 T N -1.443 113.259 114.554 0.246 0.000 3.514 241 T HA 0.270 4.622 4.350 0.004 0.000 0.259 241 T C -2.006 172.761 174.700 0.112 0.000 1.466 241 T CA -1.627 60.575 62.100 0.171 0.000 1.562 241 T CB 0.735 69.715 68.868 0.187 0.000 0.924 241 T HN -0.112 nan 8.240 nan 0.000 0.678 242 P HA 0.008 nan 4.420 nan 0.000 0.218 242 P C 0.842 178.172 177.300 0.051 0.000 1.149 242 P CA 0.576 63.704 63.100 0.047 0.000 0.817 242 P CB -0.081 31.632 31.700 0.021 0.000 0.785 243 A N 0.885 123.737 122.820 0.053 0.000 3.048 243 A HA 0.368 4.690 4.320 0.004 0.000 0.264 243 A C 0.192 177.809 177.584 0.055 0.000 1.796 243 A CA 0.192 52.257 52.037 0.047 0.000 1.445 243 A CB -1.340 17.685 19.000 0.041 0.000 1.074 243 A HN 0.278 nan 8.150 nan 0.000 0.621 244 T N -2.643 111.948 114.554 0.061 0.000 2.883 244 T HA 0.544 4.896 4.350 0.004 0.000 0.301 244 T C 1.186 175.922 174.700 0.061 0.000 1.158 244 T CA -0.071 62.071 62.100 0.069 0.000 1.007 244 T CB 1.520 70.447 68.868 0.099 0.000 1.186 244 T HN 0.360 nan 8.240 nan 0.000 0.499 245 G N 0.538 109.371 108.800 0.055 0.000 2.422 245 G HA2 0.111 4.073 3.960 0.004 0.000 0.218 245 G HA3 0.111 4.073 3.960 0.004 0.000 0.218 245 G C 0.489 175.416 174.900 0.046 0.000 1.140 245 G CA 0.492 45.616 45.100 0.040 0.000 0.775 245 G HN 0.767 nan 8.290 nan 0.000 0.545 246 T N 2.598 117.196 114.554 0.073 0.000 3.466 246 T HA 0.370 4.722 4.350 0.004 0.000 0.297 246 T C -2.757 172.057 174.700 0.191 0.000 1.640 246 T CA -0.967 61.195 62.100 0.104 0.000 1.631 246 T CB 2.071 70.950 68.868 0.019 0.000 0.928 246 T HN 0.088 nan 8.240 nan 0.000 0.688 247 P HA 0.376 nan 4.420 nan 0.000 0.271 247 P C -0.786 176.577 177.300 0.103 0.000 1.216 247 P CA -0.284 62.886 63.100 0.116 0.000 0.776 247 P CB 1.272 33.016 31.700 0.075 0.000 0.881 248 V N 3.439 123.401 119.914 0.079 0.000 2.569 248 V HA 0.143 4.265 4.120 0.004 0.000 0.301 248 V C 0.745 176.853 176.094 0.023 0.000 1.044 248 V CA -0.982 61.342 62.300 0.039 0.000 0.874 248 V CB 1.740 33.556 31.823 -0.012 0.000 1.002 248 V HN 0.539 nan 8.190 nan 0.000 0.424 249 V N 1.911 121.833 119.914 0.014 0.000 3.332 249 V HA 0.638 4.760 4.120 0.004 0.000 0.305 249 V C 1.269 177.369 176.094 0.011 0.000 1.114 249 V CA 0.679 62.983 62.300 0.007 0.000 1.194 249 V CB 0.220 32.042 31.823 -0.001 0.000 1.027 249 V HN 2.072 nan 8.190 nan 0.000 0.492 250 G N 1.276 110.087 108.800 0.018 0.000 2.225 250 G HA2 0.011 3.973 3.960 0.004 0.000 0.264 250 G HA3 0.011 3.973 3.960 0.004 0.000 0.264 250 G C 0.410 175.340 174.900 0.049 0.000 1.060 250 G CA 0.267 45.385 45.100 0.030 0.000 0.833 250 G HN 1.848 nan 8.290 nan 0.000 0.498 251 G N -1.317 107.530 108.800 0.079 0.000 2.537 251 G HA2 0.692 4.654 3.960 0.004 0.000 0.297 251 G HA3 0.692 4.654 3.960 0.004 0.000 0.297 251 G C 0.552 175.543 174.900 0.152 0.000 1.310 251 G CA -1.088 44.077 45.100 0.109 0.000 1.027 251 G HN 0.648 nan 8.290 nan 0.000 0.505 252 L N 0.424 121.739 121.223 0.153 0.000 2.467 252 L HA 0.242 4.584 4.340 0.004 0.000 0.270 252 L C 1.290 178.291 176.870 0.218 0.000 1.205 252 L CA -0.387 54.539 54.840 0.144 0.000 0.828 252 L CB 0.865 42.992 42.059 0.114 0.000 1.101 252 L HN 0.644 nan 8.230 nan 0.000 0.479 253 S N 0.451 116.233 115.700 0.137 0.000 2.669 253 S HA 0.103 4.575 4.470 0.004 0.000 0.270 253 S C 0.750 175.140 174.600 -0.350 0.000 1.225 253 S CA -0.547 57.673 58.200 0.033 0.000 0.991 253 S CB 0.629 63.867 63.200 0.062 0.000 0.987 253 S HN 0.573 nan 8.310 nan 0.000 0.552 254 Y N 1.633 121.177 120.300 -1.259 0.000 2.165 254 Y HA -0.172 4.380 4.550 0.004 0.000 0.286 254 Y C 2.501 178.191 175.900 -0.351 0.000 1.155 254 Y CA 1.937 59.532 58.100 -0.842 0.000 1.164 254 Y CB -0.304 37.560 38.460 -0.994 0.000 0.978 254 Y HN 0.688 nan 8.280 nan 0.000 0.513 255 R N 0.163 120.544 120.500 -0.199 0.000 2.081 255 R HA -0.160 4.182 4.340 0.004 0.000 0.235 255 R C 2.198 178.455 176.300 -0.071 0.000 1.131 255 R CA 1.918 57.955 56.100 -0.104 0.000 0.960 255 R CB -0.331 29.965 30.300 -0.006 0.000 0.856 255 R HN 0.488 nan 8.270 nan 0.000 0.436 256 E N -0.401 119.769 120.200 -0.049 0.000 2.150 256 E HA -0.115 4.237 4.350 0.004 0.000 0.193 256 E C 2.074 178.705 176.600 0.051 0.000 0.985 256 E CA 0.988 57.400 56.400 0.021 0.000 0.814 256 E CB -0.131 29.577 29.700 0.013 0.000 0.752 256 E HN 0.503 nan 8.360 nan 0.000 0.466 257 G N 1.324 110.113 108.800 -0.019 0.000 2.421 257 G HA2 -0.234 3.728 3.960 0.004 0.000 0.216 257 G HA3 -0.234 3.728 3.960 0.004 0.000 0.216 257 G C 1.556 176.425 174.900 -0.051 0.000 1.171 257 G CA 0.431 45.559 45.100 0.047 0.000 0.775 257 G HN 0.097 nan 8.290 nan 0.000 0.543 258 L N -1.103 119.986 121.223 -0.223 0.000 2.217 258 L HA 0.027 4.369 4.340 0.004 0.000 0.211 258 L C 2.525 179.344 176.870 -0.085 0.000 1.107 258 L CA 0.607 55.315 54.840 -0.220 0.000 0.783 258 L CB -0.316 41.545 42.059 -0.331 0.000 0.919 258 L HN 0.273 nan 8.230 nan 0.000 0.442 259 Y N 0.743 120.984 120.300 -0.099 0.000 2.163 259 Y HA -0.233 4.319 4.550 0.004 0.000 0.288 259 Y C 2.361 178.251 175.900 -0.017 0.000 1.136 259 Y CA 1.416 59.487 58.100 -0.049 0.000 1.147 259 Y CB -0.075 38.355 38.460 -0.049 0.000 0.987 259 Y HN -0.005 nan 8.280 nan 0.000 0.509 260 I N -0.301 120.303 120.570 0.056 0.000 2.127 260 I HA -0.402 3.770 4.170 0.004 0.000 0.241 260 I C 2.518 178.629 176.117 -0.010 0.000 1.075 260 I CA 2.197 63.510 61.300 0.023 0.000 1.334 260 I CB -0.812 37.245 38.000 0.096 0.000 1.040 260 I HN 0.380 nan 8.210 nan 0.000 0.405 261 T N -1.703 112.847 114.554 -0.006 0.000 2.746 261 T HA -0.185 4.167 4.350 0.004 0.000 0.267 261 T C 1.639 176.301 174.700 -0.062 0.000 1.039 261 T CA 1.357 63.431 62.100 -0.043 0.000 1.142 261 T CB -0.583 68.218 68.868 -0.112 0.000 0.866 261 T HN 0.411 nan 8.240 nan 0.000 0.444 262 E N 0.871 121.001 120.200 -0.117 0.000 2.110 262 E HA -0.135 4.217 4.350 0.004 0.000 0.193 262 E C 2.524 179.091 176.600 -0.055 0.000 0.988 262 E CA 1.099 57.441 56.400 -0.096 0.000 0.804 262 E CB -0.066 29.532 29.700 -0.170 0.000 0.745 262 E HN 0.512 nan 8.360 nan 0.000 0.458 263 E N 0.585 120.692 120.200 -0.155 0.000 2.107 263 E HA -0.103 4.249 4.350 0.004 0.000 0.191 263 E C 2.149 178.833 176.600 0.140 0.000 0.982 263 E CA 0.589 56.977 56.400 -0.020 0.000 0.809 263 E CB -0.060 29.628 29.700 -0.020 0.000 0.756 263 E HN 0.352 nan 8.360 nan 0.000 0.459 264 I N 0.461 121.134 120.570 0.172 0.000 2.315 264 I HA -0.283 3.889 4.170 0.004 0.000 0.248 264 I C 2.473 178.569 176.117 -0.034 0.000 1.117 264 I CA 0.962 62.344 61.300 0.138 0.000 1.404 264 I CB -0.310 37.763 38.000 0.121 0.000 1.071 264 I HN 0.087 nan 8.210 nan 0.000 0.419 265 Y N 2.314 122.548 120.300 -0.110 0.000 2.128 265 Y HA -0.280 4.272 4.550 0.003 0.000 0.284 265 Y C 2.337 178.189 175.900 -0.080 0.000 1.154 265 Y CA 1.685 59.717 58.100 -0.113 0.000 1.149 265 Y CB -0.328 38.069 38.460 -0.105 0.000 0.976 265 Y HN -0.047 nan 8.280 nan 0.000 0.505 266 K N -0.338 119.921 120.400 -0.234 0.000 2.360 266 K HA -0.131 4.191 4.320 0.004 0.000 0.201 266 K C 1.945 178.339 176.600 -0.343 0.000 1.046 266 K CA 1.547 57.654 56.287 -0.300 0.000 0.945 266 K CB -0.314 32.141 32.500 -0.075 0.000 0.750 266 K HN 0.615 nan 8.250 nan 0.000 0.464 267 T N -2.929 111.398 114.554 -0.378 0.000 2.995 267 T HA 0.021 4.373 4.350 0.004 0.000 0.269 267 T C 1.627 176.138 174.700 -0.315 0.000 1.091 267 T CA 0.745 62.595 62.100 -0.416 0.000 1.128 267 T CB -0.176 68.346 68.868 -0.576 0.000 0.891 267 T HN 0.325 nan 8.240 nan 0.000 0.492 268 G N 1.188 109.787 108.800 -0.337 0.000 2.166 268 G HA2 -0.240 3.722 3.960 0.004 0.000 0.260 268 G HA3 -0.240 3.722 3.960 0.004 0.000 0.260 268 G C 0.534 175.343 174.900 -0.151 0.000 0.986 268 G CA 0.552 45.500 45.100 -0.254 0.000 0.683 268 G HN 0.600 nan 8.290 nan 0.000 0.527 269 L N -0.568 120.559 121.223 -0.160 0.000 2.693 269 L HA 0.434 4.776 4.340 0.004 0.000 0.235 269 L C 1.137 177.970 176.870 -0.062 0.000 1.127 269 L CA -0.644 54.133 54.840 -0.105 0.000 0.914 269 L CB 0.373 42.359 42.059 -0.122 0.000 1.193 269 L HN 0.250 nan 8.230 nan 0.000 0.502 270 L N -0.372 120.813 121.223 -0.063 0.000 2.513 270 L HA -0.018 4.324 4.340 0.004 0.000 0.272 270 L C 1.074 177.953 176.870 0.014 0.000 1.187 270 L CA 0.950 55.767 54.840 -0.039 0.000 0.895 270 L CB 1.095 43.085 42.059 -0.115 0.000 1.147 270 L HN -0.002 nan 8.230 nan 0.000 0.483 271 S N 2.437 118.173 115.700 0.059 0.000 2.741 271 S HA 0.472 4.944 4.470 0.004 0.000 0.245 271 S C 0.398 174.983 174.600 -0.026 0.000 1.083 271 S CA 0.321 58.569 58.200 0.080 0.000 0.873 271 S CB 0.119 63.435 63.200 0.193 0.000 0.814 271 S HN 0.859 nan 8.310 nan 0.000 0.476 272 G N 1.131 109.960 108.800 0.048 0.000 2.638 272 G HA2 0.657 4.619 3.960 0.004 0.000 0.302 272 G HA3 0.657 4.619 3.960 0.004 0.000 0.302 272 G C -2.012 172.647 174.900 -0.402 0.000 1.365 272 G CA -0.437 44.527 45.100 -0.227 0.000 0.987 272 G HN 0.343 nan 8.290 nan 0.000 0.495 273 L N 1.375 122.435 121.223 -0.272 0.000 2.401 273 L HA 0.592 4.934 4.340 0.004 0.000 0.266 273 L C -1.475 175.339 176.870 -0.093 0.000 0.991 273 L CA -0.947 53.773 54.840 -0.200 0.000 0.818 273 L CB 2.567 44.582 42.059 -0.073 0.000 1.321 273 L HN 0.409 nan 8.230 nan 0.000 0.413 274 D N 5.381 125.752 120.400 -0.049 0.000 2.649 274 D HA 0.425 5.067 4.640 0.004 0.000 0.249 274 D C -0.634 175.658 176.300 -0.013 0.000 1.112 274 D CA -0.225 53.784 54.000 0.014 0.000 0.850 274 D CB 2.992 43.836 40.800 0.073 0.000 1.399 274 D HN 0.202 nan 8.370 nan 0.000 0.503 275 I N 3.317 123.873 120.570 -0.023 0.000 2.460 275 I HA 0.236 4.408 4.170 0.004 0.000 0.277 275 I C -0.153 175.932 176.117 -0.054 0.000 1.057 275 I CA -0.366 60.906 61.300 -0.046 0.000 1.179 275 I CB 0.381 38.348 38.000 -0.055 0.000 1.329 275 I HN 0.173 nan 8.210 nan 0.000 0.478 276 M N 4.138 123.668 119.600 -0.116 0.000 2.762 276 M HA 0.476 4.958 4.480 0.004 0.000 0.306 276 M C 0.854 177.105 176.300 -0.082 0.000 1.223 276 M CA -0.349 54.863 55.300 -0.147 0.000 0.896 276 M CB 1.050 33.410 32.600 -0.400 0.000 1.684 276 M HN 0.282 nan 8.290 nan 0.000 0.491 277 E N -1.351 118.831 120.200 -0.030 0.000 3.628 277 E HA -0.114 4.238 4.350 0.004 0.000 0.309 277 E C -0.766 175.858 176.600 0.040 0.000 0.839 277 E CA 0.349 56.764 56.400 0.024 0.000 1.123 277 E CB -2.249 27.479 29.700 0.047 0.000 1.568 277 E HN 0.526 nan 8.360 nan 0.000 0.440 278 V N 2.320 122.253 119.914 0.032 0.000 2.415 278 V HA 0.143 4.265 4.120 0.004 0.000 0.267 278 V C 0.780 176.896 176.094 0.037 0.000 1.042 278 V CA -0.083 62.239 62.300 0.037 0.000 1.000 278 V CB 0.907 32.746 31.823 0.027 0.000 1.015 278 V HN 0.122 nan 8.190 nan 0.000 0.478 279 N N 7.521 126.244 118.700 0.038 0.000 2.626 279 N HA 0.352 5.094 4.740 0.004 0.000 0.242 279 N C -1.933 173.594 175.510 0.029 0.000 1.005 279 N CA -2.147 50.923 53.050 0.033 0.000 0.905 279 N CB 2.243 40.749 38.487 0.031 0.000 1.128 279 N HN 0.197 nan 8.380 nan 0.000 0.512 280 P HA -0.103 nan 4.420 nan 0.000 0.220 280 P C 1.027 178.339 177.300 0.020 0.000 1.144 280 P CA 1.387 64.501 63.100 0.024 0.000 0.800 280 P CB 0.201 31.915 31.700 0.023 0.000 0.772 281 T N -4.575 109.991 114.554 0.019 0.000 3.100 281 T HA 0.101 4.453 4.350 0.004 0.000 0.253 281 T C 1.169 175.878 174.700 0.015 0.000 1.118 281 T CA 0.274 62.383 62.100 0.015 0.000 1.058 281 T CB -0.763 68.112 68.868 0.012 0.000 0.953 281 T HN 0.059 nan 8.240 nan 0.000 0.515 282 L N 1.583 122.817 121.223 0.019 0.000 2.728 282 L HA 0.434 4.776 4.340 0.004 0.000 0.235 282 L C 1.108 177.990 176.870 0.021 0.000 1.197 282 L CA -0.682 54.170 54.840 0.020 0.000 0.992 282 L CB -0.153 41.921 42.059 0.025 0.000 1.263 282 L HN 0.354 nan 8.230 nan 0.000 0.484 283 G N -0.433 108.378 108.800 0.018 0.000 2.356 283 G HA2 0.227 4.189 3.960 0.004 0.000 0.298 283 G HA3 0.227 4.189 3.960 0.004 0.000 0.298 283 G C 0.524 175.430 174.900 0.011 0.000 1.145 283 G CA -0.419 44.691 45.100 0.016 0.000 0.850 283 G HN 0.143 nan 8.290 nan 0.000 0.487 284 K N -0.229 120.176 120.400 0.008 0.000 2.283 284 K HA 0.007 4.329 4.320 0.004 0.000 0.202 284 K C 1.209 177.811 176.600 0.003 0.000 1.048 284 K CA 1.326 57.616 56.287 0.005 0.000 0.948 284 K CB 0.046 32.546 32.500 0.001 0.000 0.742 284 K HN 0.692 nan 8.250 nan 0.000 0.458 285 T N -4.824 109.732 114.554 0.004 0.000 2.843 285 T HA 0.248 4.600 4.350 0.004 0.000 0.302 285 T C -2.590 172.113 174.700 0.006 0.000 1.232 285 T CA -1.779 60.323 62.100 0.003 0.000 1.009 285 T CB 1.919 70.787 68.868 0.001 0.000 1.254 285 T HN -0.353 nan 8.240 nan 0.000 0.504 286 P HA -0.076 nan 4.420 nan 0.000 0.215 286 P C 1.332 178.637 177.300 0.008 0.000 1.153 286 P CA 1.428 64.533 63.100 0.007 0.000 0.853 286 P CB 0.041 31.744 31.700 0.005 0.000 0.788 287 E N 0.382 120.585 120.200 0.005 0.000 2.338 287 E HA -0.178 4.174 4.350 0.004 0.000 0.197 287 E C 1.554 178.160 176.600 0.009 0.000 1.007 287 E CA 1.291 57.694 56.400 0.006 0.000 0.849 287 E CB -1.106 28.594 29.700 0.001 0.000 0.774 287 E HN 0.300 nan 8.360 nan 0.000 0.506 288 E N 0.355 120.561 120.200 0.010 0.000 2.152 288 E HA -0.075 4.277 4.350 0.004 0.000 0.192 288 E C 1.981 178.595 176.600 0.024 0.000 0.983 288 E CA 1.137 57.546 56.400 0.015 0.000 0.818 288 E CB 0.130 29.837 29.700 0.011 0.000 0.758 288 E HN 0.229 nan 8.360 nan 0.000 0.467 289 V N 1.147 121.074 119.914 0.021 0.000 2.323 289 V HA -0.215 3.907 4.120 0.004 0.000 0.244 289 V C 2.345 178.455 176.094 0.026 0.000 1.041 289 V CA 2.019 64.334 62.300 0.025 0.000 1.025 289 V CB -0.756 31.079 31.823 0.020 0.000 0.656 289 V HN 0.275 nan 8.190 nan 0.000 0.451 290 T N -0.238 114.328 114.554 0.020 0.000 2.665 290 T HA -0.281 4.071 4.350 0.004 0.000 0.268 290 T C 2.063 176.778 174.700 0.026 0.000 1.035 290 T CA 1.991 64.103 62.100 0.019 0.000 1.151 290 T CB -0.314 68.561 68.868 0.012 0.000 0.862 290 T HN 0.357 nan 8.240 nan 0.000 0.438 291 R N 0.287 120.805 120.500 0.029 0.000 2.081 291 R HA -0.116 4.226 4.340 0.004 0.000 0.235 291 R C 2.382 178.725 176.300 0.071 0.000 1.131 291 R CA 1.722 57.847 56.100 0.042 0.000 0.960 291 R CB -0.448 29.877 30.300 0.042 0.000 0.856 291 R HN 0.341 nan 8.270 nan 0.000 0.436 292 T N 0.281 114.875 114.554 0.066 0.000 2.770 292 T HA -0.063 4.290 4.350 0.004 0.000 0.263 292 T C 1.862 176.596 174.700 0.057 0.000 1.039 292 T CA 1.317 63.463 62.100 0.076 0.000 1.142 292 T CB -0.100 68.807 68.868 0.065 0.000 0.868 292 T HN 0.029 nan 8.240 nan 0.000 0.435 293 V N 2.440 122.379 119.914 0.041 0.000 2.295 293 V HA -0.178 3.944 4.120 0.004 0.000 0.246 293 V C 2.465 178.575 176.094 0.027 0.000 1.049 293 V CA 1.538 63.854 62.300 0.027 0.000 1.024 293 V CB -0.746 31.090 31.823 0.022 0.000 0.648 293 V HN 0.380 nan 8.190 nan 0.000 0.447 294 N N 0.217 118.940 118.700 0.037 0.000 2.036 294 N HA -0.190 4.553 4.740 0.004 0.000 0.195 294 N C 2.109 177.663 175.510 0.073 0.000 1.037 294 N CA 2.201 55.277 53.050 0.044 0.000 0.855 294 N CB -0.817 37.693 38.487 0.037 0.000 1.033 294 N HN 0.563 nan 8.380 nan 0.000 0.423 295 T N -0.334 114.289 114.554 0.115 0.000 2.788 295 T HA -0.020 4.333 4.350 0.004 0.000 0.268 295 T C 1.823 176.524 174.700 0.002 0.000 1.044 295 T CA 1.557 63.764 62.100 0.178 0.000 1.139 295 T CB -0.334 68.700 68.868 0.277 0.000 0.867 295 T HN 0.228 nan 8.240 nan 0.000 0.454 296 A N 0.550 123.354 122.820 -0.027 0.000 1.902 296 A HA 0.035 4.357 4.320 0.004 0.000 0.217 296 A C 2.613 180.133 177.584 -0.106 0.000 1.181 296 A CA 1.836 53.807 52.037 -0.110 0.000 0.623 296 A CB -1.004 17.958 19.000 -0.063 0.000 0.818 296 A HN 0.465 nan 8.150 nan 0.000 0.443 297 V N -0.255 119.633 119.914 -0.045 0.000 2.358 297 V HA -0.219 3.903 4.120 0.004 0.000 0.246 297 V C 3.032 179.101 176.094 -0.042 0.000 1.047 297 V CA 1.853 64.135 62.300 -0.031 0.000 1.035 297 V CB -1.143 30.677 31.823 -0.004 0.000 0.658 297 V HN 0.615 nan 8.190 nan 0.000 0.452 298 A N -0.303 122.498 122.820 -0.032 0.000 1.898 298 A HA -0.134 4.188 4.320 0.004 0.000 0.216 298 A C 2.209 179.709 177.584 -0.140 0.000 1.181 298 A CA 1.628 53.639 52.037 -0.043 0.000 0.620 298 A CB -0.509 18.516 19.000 0.043 0.000 0.819 298 A HN 0.493 nan 8.150 nan 0.000 0.442 299 L N -0.663 120.427 121.223 -0.221 0.000 2.046 299 L HA -0.171 4.171 4.340 0.004 0.000 0.208 299 L C 2.789 179.503 176.870 -0.260 0.000 1.077 299 L CA 1.779 56.420 54.840 -0.331 0.000 0.747 299 L CB -0.765 40.952 42.059 -0.569 0.000 0.896 299 L HN 0.357 nan 8.230 nan 0.000 0.432 300 T N 0.051 114.496 114.554 -0.182 0.000 2.777 300 T HA -0.130 4.222 4.350 0.004 0.000 0.266 300 T C 1.955 176.651 174.700 -0.007 0.000 1.040 300 T CA 1.117 63.166 62.100 -0.085 0.000 1.141 300 T CB -0.215 68.650 68.868 -0.005 0.000 0.868 300 T HN 0.186 nan 8.240 nan 0.000 0.444 301 L N 0.840 122.054 121.223 -0.014 0.000 2.083 301 L HA -0.096 4.246 4.340 0.004 0.000 0.209 301 L C 2.887 179.717 176.870 -0.067 0.000 1.083 301 L CA 1.023 55.870 54.840 0.013 0.000 0.752 301 L CB -0.643 41.409 42.059 -0.011 0.000 0.899 301 L HN 0.282 nan 8.230 nan 0.000 0.433 302 S N -0.710 114.909 115.700 -0.135 0.000 2.368 302 S HA -0.221 4.251 4.470 0.004 0.000 0.225 302 S C 2.172 176.636 174.600 -0.228 0.000 1.030 302 S CA 1.511 59.602 58.200 -0.181 0.000 0.999 302 S CB -0.342 62.748 63.200 -0.182 0.000 0.844 302 S HN 0.518 nan 8.310 nan 0.000 0.459 303 C N 0.564 119.682 119.300 -0.303 0.000 2.403 303 C HA -0.022 4.441 4.460 0.004 0.000 0.282 303 C C 1.474 176.069 174.990 -0.659 0.000 1.297 303 C CA 0.519 59.233 59.018 -0.506 0.000 1.785 303 C CB -1.706 25.559 27.740 -0.792 0.000 1.963 303 C HN 0.639 nan 8.230 nan 0.000 0.507 304 F N -0.050 119.808 119.950 -0.153 0.000 2.750 304 F HA 0.437 4.966 4.527 0.003 0.000 0.297 304 F C 1.502 177.191 175.800 -0.186 0.000 1.138 304 F CA 0.567 58.441 58.000 -0.211 0.000 1.346 304 F CB -0.249 38.484 39.000 -0.445 0.000 0.965 304 F HN 0.279 nan 8.300 nan 0.000 0.514 305 G N -0.687 107.721 108.800 -0.654 0.000 2.541 305 G HA2 -0.234 3.729 3.960 0.004 0.000 0.201 305 G HA3 -0.234 3.729 3.960 0.004 0.000 0.201 305 G C 0.452 175.037 174.900 -0.526 0.000 1.026 305 G CA -0.357 44.140 45.100 -1.005 0.000 0.687 305 G HN 0.126 nan 8.290 nan 0.000 0.492 306 T N 3.555 117.951 114.554 -0.263 0.000 2.738 306 T HA 0.378 4.730 4.350 0.004 0.000 0.277 306 T C 0.286 174.888 174.700 -0.164 0.000 0.981 306 T CA 0.811 62.816 62.100 -0.159 0.000 1.211 306 T CB 0.475 69.288 68.868 -0.090 0.000 0.932 306 T HN 0.401 nan 8.240 nan 0.000 0.522 307 K N 2.844 123.169 120.400 -0.125 0.000 2.123 307 K HA 0.358 4.680 4.320 0.004 0.000 0.259 307 K C 1.181 177.757 176.600 -0.040 0.000 0.960 307 K CA -0.933 55.305 56.287 -0.082 0.000 0.872 307 K CB 1.631 34.096 32.500 -0.058 0.000 1.079 307 K HN 0.397 nan 8.250 nan 0.000 0.440 308 R N 1.250 121.738 120.500 -0.021 0.000 2.148 308 R HA -0.144 4.198 4.340 0.004 0.000 0.227 308 R C 1.650 177.957 176.300 0.010 0.000 1.103 308 R CA 1.474 57.576 56.100 0.004 0.000 0.983 308 R CB 0.068 30.381 30.300 0.022 0.000 0.874 308 R HN 0.714 nan 8.270 nan 0.000 0.451 309 E N -0.031 120.175 120.200 0.011 0.000 2.418 309 E HA 0.034 4.386 4.350 0.004 0.000 0.197 309 E C 0.569 177.175 176.600 0.010 0.000 1.026 309 E CA 0.538 56.948 56.400 0.016 0.000 0.862 309 E CB 0.210 29.924 29.700 0.025 0.000 0.799 309 E HN 0.216 nan 8.360 nan 0.000 0.518 310 G N 0.055 108.856 108.800 0.001 0.000 2.497 310 G HA2 -0.095 3.867 3.960 0.004 0.000 0.686 310 G HA3 -0.095 3.867 3.960 0.004 0.000 0.686 310 G C -1.558 173.344 174.900 0.003 0.000 1.288 310 G CA -0.432 44.666 45.100 -0.002 0.000 0.899 310 G HN 0.164 nan 8.290 nan 0.000 0.608 311 N N 0.347 119.048 118.700 0.001 0.000 2.329 311 N HA 0.641 5.384 4.740 0.004 0.000 0.282 311 N C -1.064 174.467 175.510 0.035 0.000 1.198 311 N CA -0.554 52.492 53.050 -0.008 0.000 0.790 311 N CB 2.177 40.640 38.487 -0.041 0.000 1.579 311 N HN 0.970 nan 8.380 nan 0.000 0.475 312 H N -1.152 117.897 119.070 -0.035 0.000 2.996 312 H HA 0.376 4.934 4.556 0.004 0.000 0.368 312 H C -1.254 174.152 175.328 0.130 0.000 1.185 312 H CA -0.665 55.370 56.048 -0.021 0.000 1.160 312 H CB 1.839 31.499 29.762 -0.170 0.000 1.820 312 H HN 0.291 nan 8.280 nan 0.000 0.547 313 K N 2.415 123.014 120.400 0.332 0.000 2.270 313 K HA 0.273 4.595 4.320 0.004 0.000 0.276 313 K C -2.378 174.345 176.600 0.205 0.000 1.023 313 K CA -1.319 55.080 56.287 0.187 0.000 0.955 313 K CB 0.590 33.197 32.500 0.178 0.000 0.975 313 K HN 0.383 nan 8.250 nan 0.000 0.471 314 P HA 0.055 nan 4.420 nan 0.000 0.274 314 P C -1.127 176.206 177.300 0.055 0.000 1.246 314 P CA -0.141 63.000 63.100 0.067 0.000 0.795 314 P CB 0.461 32.165 31.700 0.006 0.000 1.006 315 E N -1.913 118.318 120.200 0.052 0.000 2.328 315 E HA -0.174 4.179 4.350 0.004 0.000 0.233 315 E C -0.798 175.787 176.600 -0.025 0.000 1.219 315 E CA 0.706 57.114 56.400 0.013 0.000 0.717 315 E CB -2.129 27.570 29.700 -0.003 0.000 1.210 315 E HN 0.356 nan 8.360 nan 0.000 0.381 316 T N 0.615 115.152 114.554 -0.028 0.000 3.038 316 T HA 0.157 4.509 4.350 0.004 0.000 0.344 316 T C -0.755 173.832 174.700 -0.188 0.000 1.054 316 T CA -0.740 61.238 62.100 -0.203 0.000 1.092 316 T CB 0.838 69.445 68.868 -0.436 0.000 1.031 316 T HN 0.106 nan 8.240 nan 0.000 0.482 317 D N 1.851 122.179 120.400 -0.120 0.000 2.498 317 D HA 0.117 4.759 4.640 0.004 0.000 0.229 317 D C 0.675 176.940 176.300 -0.058 0.000 1.188 317 D CA -0.170 53.807 54.000 -0.038 0.000 1.028 317 D CB 0.062 40.849 40.800 -0.022 0.000 1.087 317 D HN 0.489 nan 8.370 nan 0.000 0.510 318 Y N 1.530 121.822 120.300 -0.013 0.000 2.446 318 Y HA -0.122 4.430 4.550 0.003 0.000 0.287 318 Y C 1.022 176.910 175.900 -0.019 0.000 1.159 318 Y CA 0.592 58.682 58.100 -0.016 0.000 1.297 318 Y CB -0.118 38.322 38.460 -0.033 0.000 0.974 318 Y HN 0.375 nan 8.280 nan 0.000 0.557 319 L N 0.000 121.283 121.223 0.100 0.000 2.949 319 L HA 0.000 4.342 4.340 0.004 0.000 0.249 319 L CA 0.000 54.872 54.840 0.053 0.000 0.813 319 L CB 0.000 42.081 42.059 0.037 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502