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 2psf_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKVYDPEQRK RMITGPQWWA RCKQMNVLDS FINYYDSEKH AENAVIFLHG DATA SEQUENCE NATSSYLWRH VVPHIEPVAR CIIPDLIGMG KSGKSGNGSY RLLDHYKYLT DATA SEQUENCE AWFELLNLPK KIIFVGHDWG AALAFHYAYE HQDRIKAIVH MESVVDVIES DATA SEQUENCE WDEWPDIEED IALIKSEEGE KMVLENNFFV ETVLPSKIMR KLEPEEFAAY DATA SEQUENCE LEPFKEKGEV RRPTLSWPRE IPLVKGGKPD VVQIVRNYNA YLRASDDLPK DATA SEQUENCE LFIESDPGFF SNAIVEGAKK FPNTEFVKVK GLHFLQEDAP DEMGKYIKSF DATA SEQUENCE VERVLKN 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.590 174.600 -0.017 0.000 1.055 3 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 3 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 4 K N 0.790 121.176 120.400 -0.022 0.000 2.395 4 K HA 0.566 4.882 4.320 -0.006 0.000 0.247 4 K C 1.090 177.608 176.600 -0.136 0.000 0.973 4 K CA -0.735 55.515 56.287 -0.061 0.000 0.828 4 K CB 1.035 33.539 32.500 0.006 0.000 1.272 4 K HN 0.426 nan 8.250 nan 0.000 0.439 5 V N -1.253 118.477 119.914 -0.306 0.000 2.688 5 V HA -0.200 3.916 4.120 -0.006 0.000 0.256 5 V C 0.828 176.701 176.094 -0.368 0.000 1.084 5 V CA 1.433 63.497 62.300 -0.394 0.000 1.103 5 V CB -0.870 30.622 31.823 -0.552 0.000 0.688 5 V HN 0.707 nan 8.190 nan 0.000 0.480 6 Y N 0.225 120.524 120.300 -0.002 0.000 2.466 6 Y HA 0.362 4.908 4.550 -0.006 0.000 0.272 6 Y C 1.170 177.068 175.900 -0.004 0.000 1.169 6 Y CA -1.147 56.951 58.100 -0.003 0.000 1.285 6 Y CB -0.593 37.866 38.460 -0.003 0.000 1.078 6 Y HN 0.272 nan 8.280 nan 0.000 0.523 7 D N 1.388 121.838 120.400 0.084 0.000 2.360 7 D HA 0.111 4.747 4.640 -0.006 0.000 0.242 7 D C -2.192 174.127 176.300 0.032 0.000 1.184 7 D CA -1.427 52.604 54.000 0.052 0.000 0.930 7 D CB 0.368 41.182 40.800 0.023 0.000 1.161 7 D HN -0.023 nan 8.370 nan 0.000 0.447 8 P HA 0.003 nan 4.420 nan 0.000 0.268 8 P C 0.663 177.960 177.300 -0.006 0.000 1.208 8 P CA -0.025 63.080 63.100 0.007 0.000 0.777 8 P CB 0.650 32.351 31.700 0.001 0.000 0.875 9 E N 1.593 121.784 120.200 -0.014 0.000 2.130 9 E HA -0.306 4.040 4.350 -0.006 0.000 0.196 9 E C 1.653 178.231 176.600 -0.037 0.000 0.998 9 E CA 1.417 57.802 56.400 -0.025 0.000 0.806 9 E CB -0.021 29.661 29.700 -0.029 0.000 0.738 9 E HN 0.542 nan 8.360 nan 0.000 0.459 10 Q N -0.049 119.725 119.800 -0.043 0.000 2.224 10 Q HA -0.189 4.147 4.340 -0.006 0.000 0.203 10 Q C 2.147 178.127 176.000 -0.034 0.000 0.970 10 Q CA 1.282 57.049 55.803 -0.060 0.000 0.865 10 Q CB -0.201 28.500 28.738 -0.061 0.000 0.922 10 Q HN 0.101 nan 8.270 nan 0.000 0.445 11 R N 1.037 121.528 120.500 -0.016 0.000 2.093 11 R HA 0.012 4.348 4.340 -0.006 0.000 0.224 11 R C 1.866 178.165 176.300 -0.003 0.000 1.101 11 R CA 1.019 57.117 56.100 -0.003 0.000 0.979 11 R CB 0.188 30.490 30.300 0.004 0.000 0.877 11 R HN 0.157 nan 8.270 nan 0.000 0.441 12 K N -0.080 120.313 120.400 -0.010 0.000 2.209 12 K HA -0.104 4.212 4.320 -0.006 0.000 0.204 12 K C 1.857 178.456 176.600 -0.002 0.000 1.048 12 K CA 1.205 57.484 56.287 -0.013 0.000 0.940 12 K CB 0.038 32.524 32.500 -0.024 0.000 0.729 12 K HN 0.172 nan 8.250 nan 0.000 0.451 13 R N 0.292 120.792 120.500 -0.001 0.000 2.310 13 R HA 0.151 4.487 4.340 -0.006 0.000 0.202 13 R C 0.816 177.175 176.300 0.099 0.000 0.933 13 R CA -0.224 55.897 56.100 0.034 0.000 1.054 13 R CB 0.023 30.311 30.300 -0.020 0.000 0.985 13 R HN 0.195 nan 8.270 nan 0.000 0.489 14 M N 1.747 121.379 119.600 0.055 0.000 2.251 14 M HA 0.066 4.542 4.480 -0.006 0.000 0.343 14 M C -0.702 175.624 176.300 0.043 0.000 1.245 14 M CA 0.926 56.268 55.300 0.071 0.000 1.061 14 M CB 0.500 33.121 32.600 0.035 0.000 1.723 14 M HN -0.036 nan 8.290 nan 0.000 0.449 15 I N 5.187 125.760 120.570 0.005 0.000 2.382 15 I HA 0.254 4.420 4.170 -0.006 0.000 0.285 15 I C 0.450 176.560 176.117 -0.011 0.000 1.007 15 I CA -0.734 60.524 61.300 -0.071 0.000 1.142 15 I CB 1.685 39.530 38.000 -0.258 0.000 1.289 15 I HN 0.742 nan 8.210 nan 0.000 0.453 16 T N 1.769 116.316 114.554 -0.012 0.000 2.788 16 T HA 0.254 4.601 4.350 -0.006 0.000 0.287 16 T C 1.439 176.026 174.700 -0.188 0.000 1.007 16 T CA -0.042 62.020 62.100 -0.063 0.000 1.005 16 T CB 1.502 70.321 68.868 -0.081 0.000 1.012 16 T HN 0.667 nan 8.240 nan 0.000 0.530 17 G N 1.036 109.496 108.800 -0.566 0.000 2.480 17 G HA2 -0.094 3.862 3.960 -0.006 0.000 0.216 17 G HA3 -0.094 3.862 3.960 -0.006 0.000 0.216 17 G C -0.870 173.374 174.900 -1.094 0.000 1.200 17 G CA 0.718 44.979 45.100 -1.397 0.000 0.782 17 G HN 0.651 nan 8.290 nan 0.000 0.554 18 P HA -0.098 nan 4.420 nan 0.000 0.216 18 P C 1.889 179.195 177.300 0.010 0.000 1.150 18 P CA 1.410 64.534 63.100 0.039 0.000 0.843 18 P CB -0.058 31.688 31.700 0.076 0.000 0.787 19 Q N -2.018 117.756 119.800 -0.042 0.000 2.084 19 Q HA -0.179 4.157 4.340 -0.006 0.000 0.202 19 Q C 2.111 178.135 176.000 0.041 0.000 0.978 19 Q CA 1.304 57.111 55.803 0.005 0.000 0.844 19 Q CB -0.654 28.086 28.738 0.003 0.000 0.898 19 Q HN 0.415 nan 8.270 nan 0.000 0.426 20 W N -0.064 121.107 121.300 -0.215 0.000 2.379 20 W HA -0.188 4.469 4.660 -0.005 0.000 0.307 20 W C 0.957 177.455 176.519 -0.035 0.000 1.200 20 W CA 0.815 58.047 57.345 -0.188 0.000 1.297 20 W CB -0.149 29.163 29.460 -0.246 0.000 1.140 20 W HN 0.291 nan 8.180 nan 0.000 0.507 21 W N 0.559 121.890 121.300 0.052 0.000 2.374 21 W HA -0.099 4.557 4.660 -0.007 0.000 0.288 21 W C 2.639 179.087 176.519 -0.118 0.000 1.218 21 W CA 1.605 58.909 57.345 -0.069 0.000 1.245 21 W CB -1.727 27.736 29.460 0.006 0.000 1.126 21 W HN -0.003 nan 8.180 nan 0.000 0.545 22 A N 0.557 123.444 122.820 0.111 0.000 2.067 22 A HA -0.145 4.171 4.320 -0.006 0.000 0.219 22 A C 2.015 179.573 177.584 -0.043 0.000 1.158 22 A CA 1.194 53.251 52.037 0.033 0.000 0.661 22 A CB -0.599 18.419 19.000 0.030 0.000 0.801 22 A HN 0.296 nan 8.150 nan 0.000 0.452 23 R N -1.642 118.792 120.500 -0.110 0.000 2.317 23 R HA 0.160 4.496 4.340 -0.006 0.000 0.208 23 R C -0.123 176.058 176.300 -0.199 0.000 0.914 23 R CA -0.174 55.842 56.100 -0.140 0.000 1.060 23 R CB -0.209 30.014 30.300 -0.128 0.000 1.015 23 R HN 0.461 nan 8.270 nan 0.000 0.498 24 C N 0.906 120.078 119.300 -0.213 0.000 2.362 24 C HA 0.386 4.842 4.460 -0.006 0.000 0.363 24 C C 0.458 175.308 174.990 -0.234 0.000 1.220 24 C CA -0.662 58.219 59.018 -0.228 0.000 2.379 24 C CB 1.152 28.817 27.740 -0.125 0.000 2.351 24 C HN 0.314 nan 8.230 nan 0.000 0.582 25 K N 0.628 120.789 120.400 -0.398 0.000 2.295 25 K HA 0.606 4.922 4.320 -0.006 0.000 0.239 25 K C -1.222 175.253 176.600 -0.209 0.000 0.991 25 K CA -0.491 55.572 56.287 -0.373 0.000 0.845 25 K CB 1.511 33.661 32.500 -0.583 0.000 1.197 25 K HN 0.552 nan 8.250 nan 0.000 0.441 26 Q N 1.062 120.872 119.800 0.017 0.000 2.375 26 Q HA 0.551 4.887 4.340 -0.006 0.000 0.271 26 Q C -1.267 174.929 176.000 0.327 0.000 1.074 26 Q CA -0.404 55.541 55.803 0.238 0.000 0.808 26 Q CB 2.553 31.358 28.738 0.112 0.000 1.327 26 Q HN 0.474 nan 8.270 nan 0.000 0.441 27 M N 1.608 121.498 119.600 0.483 0.000 2.386 27 M HA 0.514 4.990 4.480 -0.006 0.000 0.293 27 M C -1.561 174.957 176.300 0.363 0.000 1.120 27 M CA -0.676 54.863 55.300 0.398 0.000 0.909 27 M CB 1.700 34.593 32.600 0.488 0.000 1.661 27 M HN 0.527 nan 8.290 nan 0.000 0.452 28 N N 2.533 121.388 118.700 0.258 0.000 2.492 28 N HA 0.355 5.091 4.740 -0.006 0.000 0.262 28 N C -1.454 174.205 175.510 0.248 0.000 1.202 28 N CA 0.069 53.270 53.050 0.251 0.000 0.926 28 N CB 1.032 39.616 38.487 0.161 0.000 1.078 28 N HN 0.436 nan 8.380 nan 0.000 0.454 29 V N 4.369 124.441 119.914 0.263 0.000 2.524 29 V HA 0.291 4.407 4.120 -0.006 0.000 0.297 29 V C 0.819 177.060 176.094 0.245 0.000 1.035 29 V CA -0.680 61.773 62.300 0.256 0.000 0.867 29 V CB 0.790 32.802 31.823 0.316 0.000 1.004 29 V HN 0.712 nan 8.190 nan 0.000 0.426 30 L N 2.290 123.602 121.223 0.148 0.000 5.891 30 L HA -0.300 4.037 4.340 -0.006 0.000 0.053 30 L C 1.419 178.371 176.870 0.137 0.000 2.528 30 L CA 1.804 56.699 54.840 0.091 0.000 1.612 30 L CB -0.667 41.377 42.059 -0.025 0.000 2.817 30 L HN 0.964 nan 8.230 nan 0.000 0.990 31 D N -0.749 119.753 120.400 0.169 0.000 2.325 31 D HA 0.220 4.856 4.640 -0.006 0.000 0.225 31 D C 0.447 176.859 176.300 0.187 0.000 1.096 31 D CA 0.836 54.929 54.000 0.154 0.000 0.844 31 D CB 0.938 41.808 40.800 0.117 0.000 0.925 31 D HN 0.379 nan 8.370 nan 0.000 0.513 32 S N -1.128 114.715 115.700 0.238 0.000 3.341 32 S HA 0.780 5.246 4.470 -0.006 0.000 0.326 32 S C -1.805 172.962 174.600 0.278 0.000 1.178 32 S CA -0.891 57.417 58.200 0.180 0.000 1.002 32 S CB 0.499 63.667 63.200 -0.052 0.000 1.385 32 S HN 0.214 nan 8.310 nan 0.000 0.710 33 F N 0.253 120.215 119.950 0.021 0.000 2.668 33 F HA 0.781 5.307 4.527 -0.002 0.000 0.309 33 F C -1.731 174.074 175.800 0.007 0.000 1.117 33 F CA -1.112 56.919 58.000 0.052 0.000 0.951 33 F CB 0.852 39.885 39.000 0.055 0.000 1.323 33 F HN 0.296 nan 8.300 nan 0.000 0.451 34 I N 2.786 123.436 120.570 0.134 0.000 2.433 34 I HA 0.293 4.459 4.170 -0.006 0.000 0.292 34 I C -0.782 175.496 176.117 0.268 0.000 1.001 34 I CA -0.582 60.687 61.300 -0.051 0.000 1.119 34 I CB 1.512 39.283 38.000 -0.382 0.000 1.289 34 I HN 0.812 nan 8.210 nan 0.000 0.438 35 N N 7.262 126.075 118.700 0.188 0.000 2.455 35 N HA 0.370 5.106 4.740 -0.006 0.000 0.280 35 N C -1.653 174.061 175.510 0.341 0.000 1.055 35 N CA -0.015 53.203 53.050 0.280 0.000 0.961 35 N CB 1.390 39.987 38.487 0.184 0.000 1.121 35 N HN 0.551 nan 8.380 nan 0.000 0.476 36 Y N 1.259 121.663 120.300 0.172 0.000 2.624 36 Y HA 0.390 4.937 4.550 -0.006 0.000 0.334 36 Y C -1.974 174.062 175.900 0.227 0.000 1.155 36 Y CA -1.362 56.883 58.100 0.242 0.000 1.046 36 Y CB 0.639 39.305 38.460 0.344 0.000 1.316 36 Y HN 0.395 nan 8.280 nan 0.000 0.457 37 Y N 2.377 122.776 120.300 0.166 0.000 2.323 37 Y HA 0.580 5.126 4.550 -0.007 0.000 0.331 37 Y C -1.166 174.832 175.900 0.163 0.000 1.092 37 Y CA -0.471 57.596 58.100 -0.055 0.000 1.150 37 Y CB 1.369 39.743 38.460 -0.143 0.000 1.200 37 Y HN 0.800 nan 8.280 nan 0.000 0.472 38 D N 2.982 123.029 120.400 -0.589 0.000 2.686 38 D HA 0.135 4.771 4.640 -0.006 0.000 0.249 38 D C 0.140 176.102 176.300 -0.564 0.000 1.260 38 D CA -0.137 53.695 54.000 -0.280 0.000 0.910 38 D CB 1.666 42.480 40.800 0.024 0.000 1.323 38 D HN 0.593 nan 8.370 nan 0.000 0.561 39 S N 2.922 118.407 115.700 -0.359 0.000 2.522 39 S HA -0.035 4.431 4.470 -0.006 0.000 0.227 39 S C 0.967 175.498 174.600 -0.115 0.000 0.986 39 S CA 1.009 59.080 58.200 -0.215 0.000 0.929 39 S CB -0.160 63.068 63.200 0.047 0.000 0.769 39 S HN 0.699 nan 8.310 nan 0.000 0.529 40 E N 0.006 120.151 120.200 -0.090 0.000 4.724 40 E HA -0.256 4.090 4.350 -0.006 0.000 0.169 40 E C -0.155 176.398 176.600 -0.078 0.000 1.223 40 E CA 1.865 58.219 56.400 -0.077 0.000 2.386 40 E CB -1.643 27.998 29.700 -0.097 0.000 1.790 40 E HN 0.605 nan 8.360 nan 0.000 0.449 41 K N 1.438 121.774 120.400 -0.106 0.000 2.276 41 K HA 0.128 4.445 4.320 -0.006 0.000 0.259 41 K C 0.022 176.519 176.600 -0.172 0.000 1.001 41 K CA 0.209 56.351 56.287 -0.242 0.000 0.927 41 K CB 0.176 32.443 32.500 -0.390 0.000 0.969 41 K HN 0.253 nan 8.250 nan 0.000 0.490 42 H N -1.033 118.030 119.070 -0.011 0.000 2.819 42 H HA -0.146 4.406 4.556 -0.006 0.000 0.315 42 H C 0.403 175.718 175.328 -0.022 0.000 1.242 42 H CA 0.592 56.634 56.048 -0.011 0.000 1.157 42 H CB -1.851 27.912 29.762 0.002 0.000 1.451 42 H HN 0.810 nan 8.280 nan 0.000 0.430 43 A N 0.854 123.683 122.820 0.016 0.000 2.235 43 A HA -0.082 4.234 4.320 -0.006 0.000 0.208 43 A C 2.185 179.755 177.584 -0.022 0.000 1.172 43 A CA 0.800 52.828 52.037 -0.015 0.000 0.786 43 A CB -0.033 18.941 19.000 -0.044 0.000 0.804 43 A HN 0.557 nan 8.150 nan 0.000 0.479 44 E N 0.606 120.806 120.200 -0.001 0.000 2.268 44 E HA -0.100 4.246 4.350 -0.006 0.000 0.195 44 E C -0.176 176.405 176.600 -0.031 0.000 0.995 44 E CA 0.642 57.033 56.400 -0.015 0.000 0.836 44 E CB -0.295 29.404 29.700 -0.001 0.000 0.763 44 E HN 0.552 nan 8.360 nan 0.000 0.491 45 N N 0.161 118.846 118.700 -0.025 0.000 2.312 45 N HA 0.537 5.273 4.740 -0.006 0.000 0.296 45 N C -1.373 174.097 175.510 -0.066 0.000 1.193 45 N CA -0.361 52.656 53.050 -0.054 0.000 0.773 45 N CB 2.187 40.647 38.487 -0.045 0.000 1.435 45 N HN 0.136 nan 8.380 nan 0.000 0.484 46 A N 0.962 123.708 122.820 -0.123 0.000 2.375 46 A HA 0.537 4.853 4.320 -0.006 0.000 0.295 46 A C -0.945 176.519 177.584 -0.200 0.000 1.066 46 A CA -0.563 51.384 52.037 -0.151 0.000 0.722 46 A CB 0.818 19.676 19.000 -0.236 0.000 1.206 46 A HN 0.315 nan 8.150 nan 0.000 0.435 47 V N 4.319 124.166 119.914 -0.113 0.000 2.328 47 V HA 0.355 4.471 4.120 -0.006 0.000 0.278 47 V C -0.218 175.797 176.094 -0.132 0.000 1.021 47 V CA -0.114 62.075 62.300 -0.184 0.000 0.838 47 V CB 0.928 32.687 31.823 -0.107 0.000 0.999 47 V HN 0.734 nan 8.190 nan 0.000 0.447 48 I N 5.524 125.908 120.570 -0.309 0.000 2.312 48 I HA 0.425 4.592 4.170 -0.006 0.000 0.290 48 I C -0.702 175.379 176.117 -0.061 0.000 1.008 48 I CA -0.132 61.120 61.300 -0.080 0.000 1.226 48 I CB 1.030 38.890 38.000 -0.233 0.000 1.371 48 I HN 0.427 nan 8.210 nan 0.000 0.468 49 F N 6.872 126.779 119.950 -0.072 0.000 2.404 49 F HA 0.472 4.995 4.527 -0.006 0.000 0.354 49 F C -0.050 175.706 175.800 -0.073 0.000 1.122 49 F CA -0.639 57.117 58.000 -0.405 0.000 1.080 49 F CB 1.058 39.440 39.000 -1.030 0.000 1.131 49 F HN 0.179 nan 8.300 nan 0.000 0.471 50 L N 4.627 126.016 121.223 0.277 0.000 2.316 50 L HA 0.360 4.697 4.340 -0.006 0.000 0.280 50 L C -0.007 177.274 176.870 0.685 0.000 1.006 50 L CA -1.050 54.051 54.840 0.435 0.000 0.836 50 L CB 0.915 43.149 42.059 0.291 0.000 1.221 50 L HN 0.686 nan 8.230 nan 0.000 0.418 51 H N 1.270 120.829 119.070 0.814 0.000 2.703 51 H HA 0.635 5.187 4.556 -0.006 0.000 0.377 51 H C 0.368 175.905 175.328 0.348 0.000 1.392 51 H CA 0.055 56.466 56.048 0.606 0.000 1.458 51 H CB 0.748 30.798 29.762 0.479 0.000 1.529 51 H HN 0.527 nan 8.280 nan 0.000 0.619 52 G N -0.445 108.608 108.800 0.421 0.000 3.234 52 G HA2 0.142 4.098 3.960 -0.006 0.000 0.159 52 G HA3 0.142 4.098 3.960 -0.006 0.000 0.159 52 G C -0.523 174.498 174.900 0.201 0.000 1.175 52 G CA -0.935 44.212 45.100 0.079 0.000 0.900 52 G HN 0.806 nan 8.290 nan 0.000 0.621 53 N N -0.069 118.664 118.700 0.055 0.000 2.479 53 N HA 0.371 5.107 4.740 -0.006 0.000 0.257 53 N C 1.037 176.765 175.510 0.363 0.000 1.232 53 N CA 1.351 54.509 53.050 0.180 0.000 0.920 53 N CB 1.004 39.559 38.487 0.113 0.000 1.105 53 N HN 1.450 nan 8.380 nan 0.000 0.444 54 A N -0.085 122.920 122.820 0.309 0.000 4.030 54 A HA -0.224 4.092 4.320 -0.006 0.000 0.261 54 A C 0.818 178.549 177.584 0.244 0.000 0.920 54 A CA 2.039 54.216 52.037 0.232 0.000 1.304 54 A CB -2.886 16.227 19.000 0.188 0.000 1.035 54 A HN 0.945 nan 8.150 nan 0.000 0.829 55 T N -3.002 111.725 114.554 0.288 0.000 2.768 55 T HA 0.892 5.238 4.350 -0.006 0.000 0.268 55 T C 0.214 174.867 174.700 -0.079 0.000 0.969 55 T CA 0.773 63.000 62.100 0.212 0.000 1.008 55 T CB 1.614 70.600 68.868 0.197 0.000 1.371 55 T HN 2.241 nan 8.240 nan 0.000 0.587 56 S N -1.062 114.488 115.700 -0.251 0.000 2.757 56 S HA 0.410 4.876 4.470 -0.006 0.000 0.285 56 S C 1.354 175.922 174.600 -0.054 0.000 1.196 56 S CA 0.068 57.934 58.200 -0.557 0.000 0.856 56 S CB 0.629 63.828 63.200 -0.002 0.000 1.212 56 S HN 1.403 nan 8.310 nan 0.000 0.516 57 S N 0.083 115.992 115.700 0.349 0.000 2.420 57 S HA -0.228 4.238 4.470 -0.006 0.000 0.237 57 S C 1.564 176.339 174.600 0.291 0.000 1.023 57 S CA 1.577 60.157 58.200 0.633 0.000 0.991 57 S CB -1.284 62.408 63.200 0.821 0.000 0.792 57 S HN 0.828 nan 8.310 nan 0.000 0.488 58 Y N 2.016 122.225 120.300 -0.151 0.000 2.241 58 Y HA -0.130 4.416 4.550 -0.006 0.000 0.286 58 Y C 2.088 177.571 175.900 -0.694 0.000 1.166 58 Y CA 1.351 58.925 58.100 -0.877 0.000 1.203 58 Y CB -0.596 37.441 38.460 -0.705 0.000 0.977 58 Y HN 0.346 nan 8.280 nan 0.000 0.529 59 L N -0.897 120.153 121.223 -0.289 0.000 2.189 59 L HA -0.215 4.121 4.340 -0.006 0.000 0.214 59 L C 1.163 177.689 176.870 -0.575 0.000 1.097 59 L CA 1.899 56.520 54.840 -0.365 0.000 0.764 59 L CB -0.688 41.129 42.059 -0.403 0.000 0.900 59 L HN 0.362 nan 8.230 nan 0.000 0.436 60 W N -0.394 120.710 121.300 -0.326 0.000 3.220 60 W HA 0.186 4.842 4.660 -0.007 0.000 0.328 60 W C 2.250 178.434 176.519 -0.557 0.000 1.205 60 W CA -0.001 57.157 57.345 -0.311 0.000 1.773 60 W CB -0.131 29.209 29.460 -0.201 0.000 1.086 60 W HN 0.092 nan 8.180 nan 0.000 0.622 61 R N 0.076 120.084 120.500 -0.820 0.000 2.127 61 R HA -0.168 4.168 4.340 -0.006 0.000 0.238 61 R C 1.086 176.987 176.300 -0.664 0.000 1.134 61 R CA 1.610 57.032 56.100 -1.130 0.000 0.975 61 R CB -0.903 28.409 30.300 -1.647 0.000 0.865 61 R HN 0.303 nan 8.270 nan 0.000 0.447 62 H N -0.104 118.764 119.070 -0.335 0.000 2.553 62 H HA 0.165 4.717 4.556 -0.006 0.000 0.265 62 H C 1.926 177.249 175.328 -0.009 0.000 0.964 62 H CA 0.649 56.599 56.048 -0.164 0.000 1.156 62 H CB 0.775 30.454 29.762 -0.139 0.000 1.411 62 H HN 0.075 nan 8.280 nan 0.000 0.558 63 V N 0.050 120.036 119.914 0.120 0.000 2.426 63 V HA -0.118 3.998 4.120 -0.006 0.000 0.242 63 V C 2.513 178.721 176.094 0.190 0.000 1.036 63 V CA 0.862 63.320 62.300 0.263 0.000 1.044 63 V CB -0.381 31.678 31.823 0.392 0.000 0.688 63 V HN 0.166 nan 8.190 nan 0.000 0.462 64 V N 1.566 121.463 119.914 -0.029 0.000 2.490 64 V HA -0.101 4.015 4.120 -0.006 0.000 0.250 64 V C -0.114 175.972 176.094 -0.014 0.000 1.061 64 V CA 2.267 64.499 62.300 -0.113 0.000 1.064 64 V CB -0.961 30.693 31.823 -0.283 0.000 0.670 64 V HN 0.472 nan 8.190 nan 0.000 0.461 65 P HA -0.156 nan 4.420 nan 0.000 0.218 65 P C 1.276 178.480 177.300 -0.160 0.000 1.146 65 P CA 1.531 64.539 63.100 -0.154 0.000 0.813 65 P CB -0.213 31.312 31.700 -0.291 0.000 0.778 66 H N -1.698 117.417 119.070 0.075 0.000 2.495 66 H HA 0.113 4.666 4.556 -0.006 0.000 0.287 66 H C 1.852 177.237 175.328 0.095 0.000 1.033 66 H CA 1.014 57.108 56.048 0.076 0.000 1.307 66 H CB -0.133 29.675 29.762 0.075 0.000 1.401 66 H HN 0.256 nan 8.280 nan 0.000 0.555 67 I N 0.072 120.776 120.570 0.222 0.000 3.790 67 I HA -0.059 4.107 4.170 -0.006 0.000 0.305 67 I C 2.004 178.223 176.117 0.170 0.000 1.253 67 I CA 0.134 61.565 61.300 0.219 0.000 1.355 67 I CB 0.154 38.355 38.000 0.335 0.000 1.137 67 I HN 0.010 nan 8.210 nan 0.000 0.435 68 E N 1.725 122.025 120.200 0.166 0.000 2.136 68 E HA -0.247 4.099 4.350 -0.006 0.000 0.202 68 E C -0.751 175.946 176.600 0.161 0.000 1.019 68 E CA 1.535 58.038 56.400 0.173 0.000 0.819 68 E CB -1.296 28.502 29.700 0.164 0.000 0.739 68 E HN 0.447 nan 8.360 nan 0.000 0.458 69 P HA -0.103 nan 4.420 nan 0.000 0.230 69 P C 1.348 178.463 177.300 -0.309 0.000 1.158 69 P CA 0.968 64.069 63.100 0.002 0.000 0.769 69 P CB 0.051 31.761 31.700 0.016 0.000 0.807 70 V N -5.612 114.195 119.914 -0.178 0.000 3.621 70 V HA 0.681 4.797 4.120 -0.006 0.000 0.263 70 V C 0.562 176.564 176.094 -0.152 0.000 1.272 70 V CA 0.405 62.568 62.300 -0.228 0.000 1.080 70 V CB -0.310 31.463 31.823 -0.083 0.000 0.816 70 V HN 0.016 nan 8.190 nan 0.000 0.451 71 A N 0.288 123.104 122.820 -0.006 0.000 2.605 71 A HA 0.656 4.972 4.320 -0.006 0.000 0.294 71 A C -0.407 177.268 177.584 0.152 0.000 1.062 71 A CA -0.825 51.260 52.037 0.081 0.000 0.682 71 A CB 1.113 20.135 19.000 0.037 0.000 1.278 71 A HN 0.357 nan 8.150 nan 0.000 0.410 72 R N 0.769 121.345 120.500 0.127 0.000 2.484 72 R HA 0.335 4.671 4.340 -0.006 0.000 0.293 72 R C -1.038 175.338 176.300 0.127 0.000 1.023 72 R CA 0.287 56.447 56.100 0.100 0.000 1.037 72 R CB -0.229 30.091 30.300 0.032 0.000 0.951 72 R HN 0.685 nan 8.270 nan 0.000 0.418 73 C N 6.965 126.377 119.300 0.188 0.000 2.322 73 C HA 0.542 4.998 4.460 -0.006 0.000 0.324 73 C C -0.122 175.049 174.990 0.300 0.000 1.284 73 C CA -0.682 58.530 59.018 0.323 0.000 1.606 73 C CB 0.134 28.087 27.740 0.355 0.000 2.251 73 C HN 0.724 nan 8.230 nan 0.000 0.502 74 I N 4.491 125.284 120.570 0.371 0.000 2.466 74 I HA 0.533 4.699 4.170 -0.006 0.000 0.289 74 I C -0.675 175.790 176.117 0.580 0.000 1.026 74 I CA -0.392 61.165 61.300 0.428 0.000 1.078 74 I CB 1.274 39.444 38.000 0.283 0.000 1.249 74 I HN 0.481 nan 8.210 nan 0.000 0.429 75 I N 7.533 128.492 120.570 0.649 0.000 2.542 75 I HA 0.313 4.479 4.170 -0.006 0.000 0.278 75 I C -2.579 173.895 176.117 0.596 0.000 1.069 75 I CA -1.661 59.993 61.300 0.590 0.000 1.100 75 I CB 1.928 40.246 38.000 0.529 0.000 1.204 75 I HN 0.242 nan 8.210 nan 0.000 0.470 76 P HA 0.217 nan 4.420 nan 0.000 0.281 76 P C -1.090 176.425 177.300 0.358 0.000 1.249 76 P CA -0.345 62.831 63.100 0.127 0.000 0.810 76 P CB 1.255 32.638 31.700 -0.530 0.000 1.008 77 D N 1.854 122.432 120.400 0.295 0.000 2.317 77 D HA 0.234 4.870 4.640 -0.006 0.000 0.252 77 D C 0.640 177.109 176.300 0.282 0.000 1.174 77 D CA -0.071 54.161 54.000 0.387 0.000 0.866 77 D CB 0.399 41.339 40.800 0.234 0.000 1.127 77 D HN 0.240 nan 8.370 nan 0.000 0.467 78 L N 1.938 123.465 121.223 0.507 0.000 2.482 78 L HA 0.051 4.387 4.340 -0.006 0.000 0.273 78 L C 1.016 178.048 176.870 0.271 0.000 1.228 78 L CA -0.579 54.462 54.840 0.334 0.000 0.827 78 L CB 0.227 42.509 42.059 0.372 0.000 1.099 78 L HN 0.301 nan 8.230 nan 0.000 0.494 79 I N 1.643 122.315 120.570 0.170 0.000 2.775 79 I HA 0.070 4.236 4.170 -0.006 0.000 0.290 79 I C 1.179 177.365 176.117 0.115 0.000 1.203 79 I CA 1.665 62.914 61.300 -0.085 0.000 1.433 79 I CB 0.612 38.334 38.000 -0.462 0.000 1.354 79 I HN 0.770 nan 8.210 nan 0.000 0.579 80 G N 5.377 114.195 108.800 0.029 0.000 2.184 80 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.264 80 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.264 80 G C 0.238 175.142 174.900 0.007 0.000 0.975 80 G CA 0.608 45.694 45.100 -0.023 0.000 0.642 80 G HN 0.557 nan 8.290 nan 0.000 0.536 81 M N -0.883 118.773 119.600 0.094 0.000 2.690 81 M HA 0.595 5.072 4.480 -0.006 0.000 0.302 81 M C 1.332 177.630 176.300 -0.003 0.000 1.234 81 M CA -0.136 55.256 55.300 0.154 0.000 0.853 81 M CB 1.784 34.661 32.600 0.462 0.000 1.748 81 M HN 1.206 nan 8.290 nan 0.000 0.469 82 G N 1.415 110.168 108.800 -0.079 0.000 2.634 82 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.309 82 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.309 82 G C 0.246 175.022 174.900 -0.208 0.000 1.265 82 G CA 0.158 45.222 45.100 -0.060 0.000 0.998 82 G HN 0.662 nan 8.290 nan 0.000 0.551 83 K N 1.018 121.313 120.400 -0.175 0.000 2.440 83 K HA 0.395 4.711 4.320 -0.006 0.000 0.206 83 K C 1.037 177.564 176.600 -0.121 0.000 1.025 83 K CA 0.208 56.343 56.287 -0.255 0.000 1.135 83 K CB 0.550 32.802 32.500 -0.414 0.000 0.856 83 K HN 0.337 nan 8.250 nan 0.000 0.502 84 S N 0.136 115.717 115.700 -0.198 0.000 2.608 84 S HA 0.357 4.823 4.470 -0.006 0.000 0.261 84 S C 0.884 174.984 174.600 -0.835 0.000 1.314 84 S CA -0.396 57.512 58.200 -0.487 0.000 0.992 84 S CB 0.898 63.904 63.200 -0.323 0.000 0.935 84 S HN 0.412 nan 8.310 nan 0.000 0.564 85 G N 0.748 108.606 108.800 -1.569 0.000 2.611 85 G HA2 0.367 4.323 3.960 -0.006 0.000 0.273 85 G HA3 0.367 4.323 3.960 -0.006 0.000 0.273 85 G C -0.469 174.151 174.900 -0.467 0.000 1.305 85 G CA -0.422 44.044 45.100 -1.057 0.000 1.010 85 G HN 0.427 nan 8.290 nan 0.000 0.509 86 K N -0.377 119.878 120.400 -0.241 0.000 2.168 86 K HA 0.419 4.735 4.320 -0.006 0.000 0.239 86 K C 0.483 176.962 176.600 -0.203 0.000 0.999 86 K CA -0.557 55.677 56.287 -0.089 0.000 0.900 86 K CB 1.387 33.906 32.500 0.031 0.000 1.111 86 K HN 0.597 nan 8.250 nan 0.000 0.452 87 S N -0.958 114.609 115.700 -0.222 0.000 2.548 87 S HA 0.204 4.670 4.470 -0.006 0.000 0.277 87 S C 1.287 175.803 174.600 -0.140 0.000 1.315 87 S CA -0.184 57.802 58.200 -0.357 0.000 1.050 87 S CB 1.091 63.877 63.200 -0.691 0.000 0.918 87 S HN 0.658 nan 8.310 nan 0.000 0.497 88 G N 2.276 111.088 108.800 0.020 0.000 2.422 88 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.218 88 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.218 88 G C 1.112 176.001 174.900 -0.019 0.000 1.140 88 G CA 0.694 45.809 45.100 0.025 0.000 0.775 88 G HN 0.882 nan 8.290 nan 0.000 0.545 89 N N -0.497 118.168 118.700 -0.058 0.000 2.230 89 N HA 0.229 4.965 4.740 -0.006 0.000 0.202 89 N C 1.422 176.866 175.510 -0.110 0.000 1.119 89 N CA 0.517 53.525 53.050 -0.071 0.000 0.851 89 N CB 0.001 38.448 38.487 -0.066 0.000 0.990 89 N HN 0.419 nan 8.380 nan 0.000 0.497 90 G N -0.862 107.833 108.800 -0.176 0.000 2.162 90 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.260 90 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.260 90 G C -0.150 174.580 174.900 -0.282 0.000 0.976 90 G CA 0.477 45.479 45.100 -0.163 0.000 0.655 90 G HN 0.653 nan 8.290 nan 0.000 0.533 91 S N -0.754 114.690 115.700 -0.426 0.000 2.525 91 S HA 0.734 5.200 4.470 -0.006 0.000 0.290 91 S C -0.129 174.057 174.600 -0.691 0.000 1.152 91 S CA -0.517 57.464 58.200 -0.365 0.000 1.072 91 S CB 0.765 63.838 63.200 -0.212 0.000 1.027 91 S HN 0.392 nan 8.310 nan 0.000 0.500 92 Y N 2.808 122.972 120.300 -0.227 0.000 2.629 92 Y HA 0.376 4.922 4.550 -0.007 0.000 0.282 92 Y C 0.818 176.459 175.900 -0.432 0.000 0.994 92 Y CA -0.683 57.186 58.100 -0.386 0.000 1.126 92 Y CB 0.367 38.628 38.460 -0.331 0.000 1.187 92 Y HN 0.412 nan 8.280 nan 0.000 0.600 93 R N 0.129 120.489 120.500 -0.233 0.000 2.583 93 R HA 0.158 4.494 4.340 -0.006 0.000 0.268 93 R C 1.314 177.502 176.300 -0.186 0.000 1.101 93 R CA -0.562 55.398 56.100 -0.234 0.000 1.180 93 R CB 0.914 31.133 30.300 -0.135 0.000 1.128 93 R HN 0.359 nan 8.270 nan 0.000 0.568 94 L N 1.602 122.736 121.223 -0.148 0.000 2.013 94 L HA -0.199 4.137 4.340 -0.006 0.000 0.212 94 L C 1.999 178.986 176.870 0.196 0.000 1.073 94 L CA 1.849 56.748 54.840 0.100 0.000 0.753 94 L CB -0.456 41.711 42.059 0.180 0.000 0.890 94 L HN 0.584 nan 8.230 nan 0.000 0.432 95 L N -0.850 120.433 121.223 0.101 0.000 2.291 95 L HA -0.146 4.190 4.340 -0.006 0.000 0.214 95 L C 2.151 179.119 176.870 0.165 0.000 1.120 95 L CA 0.811 55.751 54.840 0.166 0.000 0.799 95 L CB -0.742 41.371 42.059 0.090 0.000 0.925 95 L HN 0.357 nan 8.230 nan 0.000 0.446 96 D N -0.854 119.576 120.400 0.051 0.000 2.097 96 D HA -0.182 4.454 4.640 -0.006 0.000 0.197 96 D C 2.028 178.390 176.300 0.103 0.000 0.984 96 D CA 1.179 55.175 54.000 -0.007 0.000 0.826 96 D CB -0.181 40.513 40.800 -0.176 0.000 0.973 96 D HN 0.411 nan 8.370 nan 0.000 0.460 97 H N -0.458 118.699 119.070 0.145 0.000 2.352 97 H HA -0.160 4.392 4.556 -0.007 0.000 0.299 97 H C 2.067 177.574 175.328 0.298 0.000 1.097 97 H CA 1.063 57.255 56.048 0.241 0.000 1.311 97 H CB -0.330 29.596 29.762 0.274 0.000 1.377 97 H HN 0.255 nan 8.280 nan 0.000 0.504 98 Y N 2.005 122.484 120.300 0.299 0.000 2.242 98 Y HA -0.178 4.369 4.550 -0.006 0.000 0.291 98 Y C 2.689 178.679 175.900 0.150 0.000 1.137 98 Y CA 1.656 59.908 58.100 0.254 0.000 1.181 98 Y CB -0.074 38.581 38.460 0.326 0.000 0.989 98 Y HN 0.013 nan 8.280 nan 0.000 0.527 99 K N -0.848 119.622 120.400 0.117 0.000 2.009 99 K HA -0.270 4.046 4.320 -0.006 0.000 0.210 99 K C 1.862 178.354 176.600 -0.181 0.000 1.049 99 K CA 2.244 58.472 56.287 -0.099 0.000 0.929 99 K CB -0.675 31.717 32.500 -0.179 0.000 0.714 99 K HN 0.367 nan 8.250 nan 0.000 0.440 100 Y N 0.637 120.919 120.300 -0.030 0.000 2.200 100 Y HA -0.181 4.365 4.550 -0.006 0.000 0.290 100 Y C 2.176 178.050 175.900 -0.044 0.000 1.137 100 Y CA 1.043 59.124 58.100 -0.032 0.000 1.163 100 Y CB -0.341 38.093 38.460 -0.043 0.000 0.988 100 Y HN 0.120 nan 8.280 nan 0.000 0.518 101 L N -0.037 121.216 121.223 0.049 0.000 2.012 101 L HA -0.213 4.123 4.340 -0.006 0.000 0.210 101 L C 2.560 179.098 176.870 -0.552 0.000 1.073 101 L CA 2.609 57.347 54.840 -0.170 0.000 0.748 101 L CB -1.158 40.798 42.059 -0.171 0.000 0.891 101 L HN 0.423 nan 8.230 nan 0.000 0.431 102 T N -3.267 110.980 114.554 -0.511 0.000 2.857 102 T HA -0.047 4.299 4.350 -0.006 0.000 0.266 102 T C 1.899 176.518 174.700 -0.134 0.000 1.048 102 T CA 0.862 62.708 62.100 -0.423 0.000 1.139 102 T CB -0.838 67.824 68.868 -0.343 0.000 0.874 102 T HN 0.348 nan 8.240 nan 0.000 0.455 103 A N 0.578 123.352 122.820 -0.078 0.000 1.933 103 A HA 0.005 4.321 4.320 -0.006 0.000 0.218 103 A C 2.043 179.690 177.584 0.105 0.000 1.175 103 A CA 1.466 53.511 52.037 0.014 0.000 0.628 103 A CB -1.389 17.608 19.000 -0.005 0.000 0.814 103 A HN 0.765 nan 8.150 nan 0.000 0.444 104 W N 0.156 121.412 121.300 -0.074 0.000 2.355 104 W HA -0.152 4.503 4.660 -0.007 0.000 0.309 104 W C 1.573 178.127 176.519 0.058 0.000 1.206 104 W CA 1.677 59.002 57.345 -0.033 0.000 1.284 104 W CB -0.526 28.898 29.460 -0.061 0.000 1.145 104 W HN 0.283 nan 8.180 nan 0.000 0.502 105 F N 1.351 121.209 119.950 -0.154 0.000 2.154 105 F HA -0.220 4.303 4.527 -0.007 0.000 0.301 105 F C 2.235 177.871 175.800 -0.274 0.000 1.087 105 F CA 1.822 59.611 58.000 -0.351 0.000 1.274 105 F CB -1.511 37.359 39.000 -0.216 0.000 1.009 105 F HN 0.083 nan 8.300 nan 0.000 0.485 106 E N -0.246 119.986 120.200 0.053 0.000 2.338 106 E HA -0.135 4.211 4.350 -0.006 0.000 0.197 106 E C 1.852 178.426 176.600 -0.043 0.000 1.007 106 E CA 0.584 56.990 56.400 0.011 0.000 0.849 106 E CB -0.215 29.505 29.700 0.033 0.000 0.774 106 E HN 0.397 nan 8.360 nan 0.000 0.506 107 L N 0.129 121.298 121.223 -0.089 0.000 2.640 107 L HA 0.124 4.460 4.340 -0.006 0.000 0.230 107 L C 1.587 178.354 176.870 -0.172 0.000 1.123 107 L CA -0.035 54.749 54.840 -0.093 0.000 0.900 107 L CB 0.314 42.352 42.059 -0.035 0.000 1.146 107 L HN 0.088 nan 8.230 nan 0.000 0.484 108 L N -0.345 120.709 121.223 -0.280 0.000 2.607 108 L HA 0.150 4.487 4.340 -0.006 0.000 0.228 108 L C 0.027 176.768 176.870 -0.214 0.000 1.123 108 L CA 0.101 54.737 54.840 -0.339 0.000 0.890 108 L CB -0.269 41.434 42.059 -0.594 0.000 1.103 108 L HN 0.374 nan 8.230 nan 0.000 0.468 109 N N 0.450 119.057 118.700 -0.155 0.000 2.738 109 N HA -0.179 4.557 4.740 -0.006 0.000 0.249 109 N C -0.482 174.944 175.510 -0.140 0.000 1.047 109 N CA 0.025 53.005 53.050 -0.117 0.000 0.707 109 N CB -1.304 37.132 38.487 -0.085 0.000 0.937 109 N HN 0.237 nan 8.380 nan 0.000 0.545 110 L N 0.276 121.392 121.223 -0.179 0.000 2.453 110 L HA 0.490 4.826 4.340 -0.006 0.000 0.261 110 L C -1.020 175.761 176.870 -0.148 0.000 1.179 110 L CA -1.557 53.157 54.840 -0.209 0.000 0.813 110 L CB 0.028 41.902 42.059 -0.309 0.000 1.110 110 L HN 0.060 nan 8.230 nan 0.000 0.466 111 P HA 0.172 nan 4.420 nan 0.000 0.277 111 P C -0.009 177.236 177.300 -0.093 0.000 1.271 111 P CA -0.604 62.436 63.100 -0.099 0.000 0.795 111 P CB 0.838 32.484 31.700 -0.091 0.000 1.101 112 K N -0.125 120.241 120.400 -0.057 0.000 2.057 112 K HA -0.047 4.269 4.320 -0.006 0.000 0.207 112 K C 0.561 177.146 176.600 -0.026 0.000 1.049 112 K CA 1.475 57.743 56.287 -0.031 0.000 0.931 112 K CB -0.102 32.390 32.500 -0.014 0.000 0.714 112 K HN 0.463 nan 8.250 nan 0.000 0.440 113 K N 1.225 121.601 120.400 -0.040 0.000 2.274 113 K HA 0.351 4.667 4.320 -0.006 0.000 0.262 113 K C 0.087 176.630 176.600 -0.095 0.000 0.961 113 K CA -0.371 55.897 56.287 -0.031 0.000 0.833 113 K CB 1.644 34.138 32.500 -0.010 0.000 1.102 113 K HN 0.062 nan 8.250 nan 0.000 0.436 114 I N -0.247 120.243 120.570 -0.134 0.000 2.910 114 I HA 0.584 4.750 4.170 -0.006 0.000 0.310 114 I C -0.606 175.359 176.117 -0.254 0.000 1.043 114 I CA -1.283 59.843 61.300 -0.289 0.000 1.053 114 I CB 1.534 39.197 38.000 -0.561 0.000 1.242 114 I HN 0.418 nan 8.210 nan 0.000 0.452 115 I N 2.385 122.756 120.570 -0.331 0.000 2.441 115 I HA 0.427 4.593 4.170 -0.006 0.000 0.295 115 I C -1.130 174.750 176.117 -0.395 0.000 0.994 115 I CA -0.398 60.775 61.300 -0.212 0.000 1.144 115 I CB 1.834 39.757 38.000 -0.128 0.000 1.314 115 I HN 0.398 nan 8.210 nan 0.000 0.445 116 F N 4.697 124.600 119.950 -0.080 0.000 2.480 116 F HA 0.555 5.078 4.527 -0.007 0.000 0.329 116 F C -0.100 175.585 175.800 -0.190 0.000 1.091 116 F CA -0.738 57.185 58.000 -0.128 0.000 0.972 116 F CB 1.963 40.933 39.000 -0.049 0.000 1.150 116 F HN -0.042 nan 8.300 nan 0.000 0.467 117 V N 2.461 122.292 119.914 -0.140 0.000 2.409 117 V HA 0.713 4.829 4.120 -0.006 0.000 0.290 117 V C -0.026 176.030 176.094 -0.063 0.000 1.017 117 V CA -0.675 61.477 62.300 -0.247 0.000 0.841 117 V CB 1.260 32.610 31.823 -0.788 0.000 1.003 117 V HN 0.885 nan 8.190 nan 0.000 0.426 118 G N 2.120 110.978 108.800 0.097 0.000 2.495 118 G HA2 0.627 4.584 3.960 -0.006 0.000 0.318 118 G HA3 0.627 4.584 3.960 -0.006 0.000 0.318 118 G C -1.658 173.432 174.900 0.316 0.000 1.257 118 G CA -0.555 44.647 45.100 0.169 0.000 0.962 118 G HN 0.775 nan 8.290 nan 0.000 0.483 119 H N 1.070 120.309 119.070 0.282 0.000 2.538 119 H HA 0.497 5.049 4.556 -0.007 0.000 0.353 119 H C 0.459 175.822 175.328 0.058 0.000 1.109 119 H CA 0.625 56.776 56.048 0.173 0.000 1.192 119 H CB 1.793 31.662 29.762 0.177 0.000 1.555 119 H HN 0.804 nan 8.280 nan 0.000 0.518 120 D N 2.344 122.465 120.400 -0.464 0.000 3.528 120 D HA -0.349 4.287 4.640 -0.006 0.000 0.163 120 D C 0.645 176.699 176.300 -0.410 0.000 1.069 120 D CA 2.441 56.171 54.000 -0.450 0.000 1.082 120 D CB -1.014 39.510 40.800 -0.461 0.000 0.538 120 D HN 0.673 nan 8.370 nan 0.000 0.579 121 W N 0.284 121.327 121.300 -0.428 0.000 2.465 121 W HA 0.159 4.815 4.660 -0.006 0.000 0.268 121 W C 2.503 178.752 176.519 -0.449 0.000 1.242 121 W CA 0.754 57.735 57.345 -0.608 0.000 1.248 121 W CB -0.549 28.012 29.460 -1.498 0.000 1.118 121 W HN 0.438 nan 8.180 nan 0.000 0.587 122 G N 0.391 109.119 108.800 -0.120 0.000 2.442 122 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.219 122 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.219 122 G C 1.666 176.519 174.900 -0.078 0.000 1.141 122 G CA 1.302 46.398 45.100 -0.008 0.000 0.763 122 G HN 0.304 nan 8.290 nan 0.000 0.554 123 A N 1.106 123.816 122.820 -0.183 0.000 1.930 123 A HA 0.305 4.621 4.320 -0.006 0.000 0.217 123 A C 2.815 179.992 177.584 -0.679 0.000 1.175 123 A CA 2.117 53.843 52.037 -0.519 0.000 0.627 123 A CB -0.728 18.009 19.000 -0.439 0.000 0.815 123 A HN 0.773 nan 8.150 nan 0.000 0.443 124 A N -0.204 122.475 122.820 -0.235 0.000 1.902 124 A HA -0.060 4.256 4.320 -0.006 0.000 0.217 124 A C 2.166 179.808 177.584 0.096 0.000 1.181 124 A CA 1.520 53.592 52.037 0.058 0.000 0.623 124 A CB -0.597 18.598 19.000 0.325 0.000 0.818 124 A HN 0.472 nan 8.150 nan 0.000 0.443 125 L N -0.832 120.462 121.223 0.119 0.000 2.046 125 L HA -0.203 4.133 4.340 -0.006 0.000 0.208 125 L C 3.123 180.020 176.870 0.044 0.000 1.077 125 L CA 1.108 56.084 54.840 0.227 0.000 0.747 125 L CB -0.532 41.696 42.059 0.283 0.000 0.896 125 L HN 0.439 nan 8.230 nan 0.000 0.432 126 A N -0.148 122.484 122.820 -0.314 0.000 1.877 126 A HA -0.214 4.102 4.320 -0.006 0.000 0.216 126 A C 2.018 179.345 177.584 -0.428 0.000 1.186 126 A CA 1.600 53.147 52.037 -0.818 0.000 0.620 126 A CB -0.740 17.742 19.000 -0.864 0.000 0.822 126 A HN 0.299 nan 8.150 nan 0.000 0.443 127 F N -0.685 119.033 119.950 -0.386 0.000 2.186 127 F HA -0.068 4.456 4.527 -0.006 0.000 0.299 127 F C 2.261 177.916 175.800 -0.242 0.000 1.090 127 F CA 1.294 58.972 58.000 -0.536 0.000 1.307 127 F CB -1.257 36.882 39.000 -1.435 0.000 1.019 127 F HN 0.497 nan 8.300 nan 0.000 0.489 128 H N -1.247 117.831 119.070 0.015 0.000 2.357 128 H HA -0.215 4.337 4.556 -0.007 0.000 0.301 128 H C 2.196 177.669 175.328 0.243 0.000 1.082 128 H CA 1.891 58.055 56.048 0.194 0.000 1.342 128 H CB -0.814 28.981 29.762 0.055 0.000 1.389 128 H HN 0.252 nan 8.280 nan 0.000 0.511 129 Y N 0.534 120.940 120.300 0.176 0.000 2.128 129 Y HA -0.233 4.314 4.550 -0.006 0.000 0.284 129 Y C 2.614 178.683 175.900 0.283 0.000 1.154 129 Y CA 2.054 60.374 58.100 0.366 0.000 1.149 129 Y CB -0.766 37.900 38.460 0.344 0.000 0.976 129 Y HN 0.317 nan 8.280 nan 0.000 0.505 130 A N -0.461 122.515 122.820 0.261 0.000 1.877 130 A HA -0.275 4.041 4.320 -0.006 0.000 0.216 130 A C 2.137 179.605 177.584 -0.193 0.000 1.186 130 A CA 1.775 53.925 52.037 0.187 0.000 0.620 130 A CB -1.674 17.546 19.000 0.366 0.000 0.822 130 A HN 0.727 nan 8.150 nan 0.000 0.443 131 Y N 0.894 120.982 120.300 -0.354 0.000 2.165 131 Y HA -0.198 4.348 4.550 -0.007 0.000 0.286 131 Y C 2.117 177.734 175.900 -0.472 0.000 1.155 131 Y CA 2.271 59.995 58.100 -0.626 0.000 1.164 131 Y CB -0.171 38.174 38.460 -0.191 0.000 0.978 131 Y HN 0.466 nan 8.280 nan 0.000 0.513 132 E N -1.454 118.473 120.200 -0.455 0.000 2.435 132 E HA -0.063 4.283 4.350 -0.006 0.000 0.195 132 E C -0.122 175.966 176.600 -0.854 0.000 1.029 132 E CA 0.492 56.507 56.400 -0.642 0.000 0.865 132 E CB -0.010 29.366 29.700 -0.539 0.000 0.833 132 E HN 0.619 nan 8.360 nan 0.000 0.510 133 H N 0.141 118.929 119.070 -0.469 0.000 2.511 133 H HA 0.197 4.749 4.556 -0.006 0.000 0.228 133 H C 0.259 175.450 175.328 -0.227 0.000 1.424 133 H CA -0.076 55.747 56.048 -0.375 0.000 1.321 133 H CB 0.423 29.839 29.762 -0.578 0.000 1.720 133 H HN 0.088 nan 8.280 nan 0.000 0.512 134 Q N 0.682 120.373 119.800 -0.182 0.000 2.364 134 Q HA -0.106 4.230 4.340 -0.006 0.000 0.207 134 Q C 1.037 177.056 176.000 0.030 0.000 0.970 134 Q CA 1.323 57.068 55.803 -0.097 0.000 0.888 134 Q CB 0.244 28.877 28.738 -0.175 0.000 0.951 134 Q HN 0.564 nan 8.270 nan 0.000 0.469 135 D N -0.818 119.590 120.400 0.013 0.000 2.328 135 D HA -0.052 4.585 4.640 -0.006 0.000 0.221 135 D C 0.866 177.206 176.300 0.066 0.000 1.072 135 D CA 0.117 54.139 54.000 0.037 0.000 0.850 135 D CB 0.106 40.912 40.800 0.011 0.000 0.922 135 D HN 0.104 nan 8.370 nan 0.000 0.516 136 R N 0.276 120.842 120.500 0.111 0.000 2.577 136 R HA 0.269 4.605 4.340 -0.006 0.000 0.344 136 R C -0.254 176.157 176.300 0.185 0.000 1.037 136 R CA -0.345 55.841 56.100 0.144 0.000 1.102 136 R CB 1.101 31.525 30.300 0.207 0.000 1.313 136 R HN 0.096 nan 8.270 nan 0.000 0.561 137 I N 0.941 121.622 120.570 0.184 0.000 2.418 137 I HA 0.199 4.365 4.170 -0.006 0.000 0.287 137 I C 0.799 176.999 176.117 0.138 0.000 1.008 137 I CA -0.440 60.993 61.300 0.221 0.000 1.104 137 I CB 1.973 40.166 38.000 0.322 0.000 1.264 137 I HN -0.048 nan 8.210 nan 0.000 0.438 138 K N 4.440 124.893 120.400 0.088 0.000 2.202 138 K HA 0.499 4.815 4.320 -0.006 0.000 0.201 138 K C 0.362 177.000 176.600 0.062 0.000 1.051 138 K CA 0.609 56.921 56.287 0.042 0.000 0.977 138 K CB 0.802 33.293 32.500 -0.016 0.000 0.792 138 K HN 0.796 nan 8.250 nan 0.000 0.469 139 A N 0.347 123.237 122.820 0.118 0.000 2.583 139 A HA 0.534 4.850 4.320 -0.006 0.000 0.292 139 A C -1.721 176.028 177.584 0.275 0.000 1.045 139 A CA -0.828 51.329 52.037 0.201 0.000 0.672 139 A CB 0.893 19.985 19.000 0.153 0.000 1.283 139 A HN 0.127 nan 8.150 nan 0.000 0.419 140 I N 1.081 121.849 120.570 0.331 0.000 2.534 140 I HA 0.468 4.635 4.170 -0.006 0.000 0.288 140 I C -0.892 175.373 176.117 0.246 0.000 1.077 140 I CA -1.007 60.471 61.300 0.298 0.000 1.051 140 I CB 2.130 40.311 38.000 0.300 0.000 1.234 140 I HN 0.370 nan 8.210 nan 0.000 0.425 141 V N 5.680 125.692 119.914 0.163 0.000 2.427 141 V HA 0.500 4.616 4.120 -0.006 0.000 0.286 141 V C -0.321 175.887 176.094 0.190 0.000 1.034 141 V CA -0.433 61.901 62.300 0.056 0.000 0.893 141 V CB 1.303 33.100 31.823 -0.044 0.000 0.982 141 V HN 0.769 nan 8.190 nan 0.000 0.452 142 H N 4.509 123.624 119.070 0.075 0.000 2.980 142 H HA 0.843 5.395 4.556 -0.007 0.000 0.367 142 H C -1.174 174.225 175.328 0.118 0.000 1.206 142 H CA -1.487 54.648 56.048 0.144 0.000 1.126 142 H CB 2.302 32.220 29.762 0.259 0.000 1.838 142 H HN 0.687 nan 8.280 nan 0.000 0.552 143 M N 0.178 119.850 119.600 0.119 0.000 2.373 143 M HA 0.294 4.770 4.480 -0.006 0.000 0.290 143 M C -1.229 175.163 176.300 0.154 0.000 1.143 143 M CA -0.669 54.596 55.300 -0.059 0.000 0.949 143 M CB 2.740 35.313 32.600 -0.046 0.000 1.756 143 M HN 0.631 nan 8.290 nan 0.000 0.494 144 E N 1.036 121.338 120.200 0.169 0.000 2.238 144 E HA -0.151 4.195 4.350 -0.006 0.000 0.219 144 E C -0.757 175.948 176.600 0.175 0.000 1.275 144 E CA 1.398 57.956 56.400 0.264 0.000 0.714 144 E CB -1.255 28.550 29.700 0.174 0.000 1.154 144 E HN 0.880 nan 8.360 nan 0.000 0.363 145 S N -2.177 113.654 115.700 0.219 0.000 2.681 145 S HA 0.585 5.052 4.470 -0.006 0.000 0.299 145 S C 0.390 174.993 174.600 0.005 0.000 1.113 145 S CA -0.979 57.299 58.200 0.129 0.000 1.013 145 S CB 2.432 65.894 63.200 0.437 0.000 1.076 145 S HN 0.016 nan 8.310 nan 0.000 0.534 146 V N 3.033 122.890 119.914 -0.095 0.000 2.276 146 V HA 0.097 4.213 4.120 -0.006 0.000 0.249 146 V C 1.342 177.573 176.094 0.228 0.000 1.160 146 V CA -0.136 62.077 62.300 -0.145 0.000 1.042 146 V CB -0.431 31.150 31.823 -0.403 0.000 1.224 146 V HN 0.853 nan 8.190 nan 0.000 0.496 147 V N -0.258 119.751 119.914 0.158 0.000 2.788 147 V HA 0.250 4.366 4.120 -0.006 0.000 0.251 147 V C 0.604 176.786 176.094 0.148 0.000 1.068 147 V CA 1.098 63.529 62.300 0.218 0.000 1.090 147 V CB 0.122 31.974 31.823 0.048 0.000 0.710 147 V HN 0.693 nan 8.190 nan 0.000 0.467 148 D N -1.104 119.287 120.400 -0.015 0.000 2.665 148 D HA 0.388 5.024 4.640 -0.006 0.000 0.287 148 D C -0.644 175.569 176.300 -0.145 0.000 1.266 148 D CA 0.245 54.190 54.000 -0.092 0.000 0.830 148 D CB 2.254 42.986 40.800 -0.114 0.000 1.356 148 D HN 0.275 nan 8.370 nan 0.000 0.437 149 V N -0.504 119.321 119.914 -0.148 0.000 3.287 149 V HA 0.434 4.550 4.120 -0.006 0.000 0.306 149 V C 0.405 176.420 176.094 -0.131 0.000 1.103 149 V CA -0.035 62.187 62.300 -0.130 0.000 1.159 149 V CB 0.241 31.999 31.823 -0.109 0.000 1.036 149 V HN 0.403 nan 8.190 nan 0.000 0.487 150 I N 2.002 122.508 120.570 -0.106 0.000 2.465 150 I HA 0.582 4.748 4.170 -0.006 0.000 0.291 150 I C -0.079 176.023 176.117 -0.026 0.000 1.014 150 I CA -0.302 60.937 61.300 -0.101 0.000 1.093 150 I CB 1.866 39.798 38.000 -0.114 0.000 1.267 150 I HN 0.805 nan 8.210 nan 0.000 0.431 151 E N 3.263 123.476 120.200 0.022 0.000 2.336 151 E HA 0.369 4.715 4.350 -0.006 0.000 0.267 151 E C -0.765 175.970 176.600 0.224 0.000 0.906 151 E CA -0.919 55.528 56.400 0.078 0.000 0.781 151 E CB 2.113 31.841 29.700 0.047 0.000 1.261 151 E HN 0.636 nan 8.360 nan 0.000 0.436 152 S N 1.136 116.935 115.700 0.165 0.000 2.546 152 S HA 0.165 4.632 4.470 -0.006 0.000 0.290 152 S C -0.478 174.293 174.600 0.285 0.000 1.290 152 S CA -0.395 57.907 58.200 0.171 0.000 1.069 152 S CB -0.112 63.123 63.200 0.059 0.000 0.846 152 S HN 0.579 nan 8.310 nan 0.000 0.495 153 W N 1.418 122.745 121.300 0.045 0.000 3.060 153 W HA 0.613 5.269 4.660 -0.007 0.000 0.346 153 W C 0.182 176.749 176.519 0.079 0.000 1.194 153 W CA -0.961 56.413 57.345 0.047 0.000 1.105 153 W CB 0.113 29.591 29.460 0.031 0.000 1.487 153 W HN 0.386 nan 8.180 nan 0.000 0.592 154 D N 0.323 120.824 120.400 0.169 0.000 2.104 154 D HA -0.213 4.423 4.640 -0.006 0.000 0.194 154 D C 1.573 177.801 176.300 -0.119 0.000 0.994 154 D CA 2.286 56.308 54.000 0.036 0.000 0.830 154 D CB -0.155 40.717 40.800 0.120 0.000 0.959 154 D HN 0.621 nan 8.370 nan 0.000 0.452 155 E N -1.250 118.835 120.200 -0.191 0.000 2.204 155 E HA -0.118 4.228 4.350 -0.006 0.000 0.194 155 E C 0.613 176.956 176.600 -0.427 0.000 0.989 155 E CA 0.304 56.570 56.400 -0.222 0.000 0.824 155 E CB 0.255 29.973 29.700 0.030 0.000 0.756 155 E HN 0.261 nan 8.360 nan 0.000 0.477 156 W N 1.667 122.335 121.300 -1.055 0.000 2.036 156 W HA 0.235 4.891 4.660 -0.007 0.000 0.294 156 W C -2.550 173.582 176.519 -0.645 0.000 0.948 156 W CA -2.519 54.282 57.345 -0.906 0.000 1.774 156 W CB 0.905 29.566 29.460 -1.332 0.000 1.950 156 W HN -0.057 nan 8.180 nan 0.000 0.384 157 P HA -0.097 nan 4.420 nan 0.000 0.225 157 P C 0.476 177.802 177.300 0.042 0.000 1.156 157 P CA 1.385 64.467 63.100 -0.031 0.000 0.787 157 P CB 0.345 32.026 31.700 -0.032 0.000 0.802 158 D N -1.094 119.391 120.400 0.141 0.000 2.755 158 D HA 0.079 4.715 4.640 -0.006 0.000 0.257 158 D C 1.393 177.810 176.300 0.196 0.000 1.291 158 D CA -0.714 53.369 54.000 0.139 0.000 0.836 158 D CB -1.098 39.768 40.800 0.110 0.000 1.059 158 D HN 0.107 nan 8.370 nan 0.000 0.486 159 I N 0.580 121.182 120.570 0.054 0.000 2.286 159 I HA -0.274 3.892 4.170 -0.006 0.000 0.248 159 I C 1.611 177.680 176.117 -0.080 0.000 1.115 159 I CA 1.367 62.505 61.300 -0.269 0.000 1.392 159 I CB 0.309 37.907 38.000 -0.669 0.000 1.065 159 I HN -0.089 nan 8.210 nan 0.000 0.418 160 E N 0.720 120.906 120.200 -0.023 0.000 2.085 160 E HA -0.270 4.076 4.350 -0.006 0.000 0.194 160 E C 2.010 178.633 176.600 0.038 0.000 0.994 160 E CA 1.469 57.873 56.400 0.006 0.000 0.801 160 E CB -0.310 29.398 29.700 0.014 0.000 0.743 160 E HN 0.609 nan 8.360 nan 0.000 0.453 161 E N 0.921 121.157 120.200 0.060 0.000 2.072 161 E HA -0.115 4.231 4.350 -0.006 0.000 0.190 161 E C 1.735 178.394 176.600 0.098 0.000 0.982 161 E CA 0.984 57.427 56.400 0.070 0.000 0.803 161 E CB -0.117 29.625 29.700 0.070 0.000 0.755 161 E HN 0.176 nan 8.360 nan 0.000 0.453 162 D N -0.012 120.482 120.400 0.157 0.000 2.144 162 D HA -0.102 4.535 4.640 -0.006 0.000 0.200 162 D C 1.692 178.095 176.300 0.173 0.000 0.978 162 D CA 0.669 54.798 54.000 0.214 0.000 0.833 162 D CB -0.006 41.055 40.800 0.434 0.000 0.961 162 D HN 0.116 nan 8.370 nan 0.000 0.470 163 I N 1.129 121.772 120.570 0.122 0.000 2.353 163 I HA -0.115 4.051 4.170 -0.006 0.000 0.248 163 I C 2.431 178.602 176.117 0.090 0.000 1.119 163 I CA 0.438 61.803 61.300 0.108 0.000 1.417 163 I CB -1.279 36.759 38.000 0.062 0.000 1.078 163 I HN -0.133 nan 8.210 nan 0.000 0.421 164 A N 1.003 123.864 122.820 0.069 0.000 1.908 164 A HA -0.236 4.080 4.320 -0.006 0.000 0.218 164 A C 2.329 179.945 177.584 0.053 0.000 1.181 164 A CA 1.700 53.769 52.037 0.053 0.000 0.627 164 A CB -0.956 18.069 19.000 0.042 0.000 0.818 164 A HN 0.383 nan 8.150 nan 0.000 0.445 165 L N -0.735 120.523 121.223 0.058 0.000 2.012 165 L HA -0.116 4.220 4.340 -0.006 0.000 0.210 165 L C 2.168 179.065 176.870 0.046 0.000 1.073 165 L CA 2.111 56.974 54.840 0.039 0.000 0.748 165 L CB -0.540 41.536 42.059 0.027 0.000 0.891 165 L HN 0.320 nan 8.230 nan 0.000 0.431 166 I N -0.460 120.165 120.570 0.091 0.000 2.493 166 I HA -0.227 3.940 4.170 -0.006 0.000 0.254 166 I C 2.200 178.384 176.117 0.111 0.000 1.160 166 I CA 1.398 62.776 61.300 0.131 0.000 1.445 166 I CB -0.380 37.771 38.000 0.251 0.000 1.086 166 I HN 0.258 nan 8.210 nan 0.000 0.433 167 K N -0.061 120.392 120.400 0.087 0.000 2.459 167 K HA 0.070 4.386 4.320 -0.006 0.000 0.193 167 K C 0.986 177.614 176.600 0.046 0.000 1.030 167 K CA 0.407 56.733 56.287 0.066 0.000 1.026 167 K CB -0.060 32.474 32.500 0.057 0.000 0.809 167 K HN 0.434 nan 8.250 nan 0.000 0.504 168 S N 0.030 115.754 115.700 0.040 0.000 2.681 168 S HA 0.144 4.610 4.470 -0.006 0.000 0.270 168 S C 1.015 175.629 174.600 0.023 0.000 1.209 168 S CA -0.734 57.482 58.200 0.026 0.000 0.988 168 S CB 1.444 64.655 63.200 0.019 0.000 1.006 168 S HN 0.083 nan 8.310 nan 0.000 0.558 169 E N 0.331 120.541 120.200 0.016 0.000 2.153 169 E HA -0.145 4.201 4.350 -0.006 0.000 0.194 169 E C 1.764 178.369 176.600 0.007 0.000 0.988 169 E CA 1.159 57.567 56.400 0.014 0.000 0.811 169 E CB -0.057 29.650 29.700 0.011 0.000 0.746 169 E HN 0.603 nan 8.360 nan 0.000 0.466 170 E N -0.079 120.120 120.200 -0.002 0.000 2.106 170 E HA -0.110 4.236 4.350 -0.006 0.000 0.192 170 E C 2.178 178.758 176.600 -0.034 0.000 0.984 170 E CA 0.904 57.292 56.400 -0.019 0.000 0.806 170 E CB -0.363 29.321 29.700 -0.027 0.000 0.750 170 E HN 0.334 nan 8.360 nan 0.000 0.458 171 G N 1.411 110.200 108.800 -0.018 0.000 2.418 171 G HA2 -0.321 3.635 3.960 -0.006 0.000 0.217 171 G HA3 -0.321 3.635 3.960 -0.006 0.000 0.217 171 G C 1.507 176.422 174.900 0.025 0.000 1.158 171 G CA 0.886 45.981 45.100 -0.009 0.000 0.771 171 G HN 0.326 nan 8.290 nan 0.000 0.545 172 E N 0.454 120.675 120.200 0.036 0.000 2.085 172 E HA -0.169 4.177 4.350 -0.006 0.000 0.194 172 E C 2.413 179.035 176.600 0.036 0.000 0.994 172 E CA 1.171 57.598 56.400 0.046 0.000 0.801 172 E CB -0.101 29.622 29.700 0.037 0.000 0.743 172 E HN 0.405 nan 8.360 nan 0.000 0.453 173 K N -0.084 120.325 120.400 0.016 0.000 2.026 173 K HA -0.150 4.167 4.320 -0.006 0.000 0.208 173 K C 2.278 178.883 176.600 0.007 0.000 1.048 173 K CA 1.784 58.077 56.287 0.011 0.000 0.929 173 K CB -0.185 32.314 32.500 -0.002 0.000 0.713 173 K HN 0.222 nan 8.250 nan 0.000 0.439 174 M N 0.377 119.960 119.600 -0.028 0.000 2.144 174 M HA -0.200 4.276 4.480 -0.006 0.000 0.260 174 M C 2.144 178.470 176.300 0.044 0.000 1.067 174 M CA 1.484 56.746 55.300 -0.063 0.000 1.095 174 M CB -0.213 32.228 32.600 -0.264 0.000 1.365 174 M HN -0.020 nan 8.290 nan 0.000 0.406 175 V N -0.211 119.754 119.914 0.085 0.000 2.403 175 V HA -0.110 4.006 4.120 -0.006 0.000 0.239 175 V C 2.144 178.298 176.094 0.101 0.000 1.041 175 V CA 1.081 63.474 62.300 0.155 0.000 1.051 175 V CB -0.519 31.448 31.823 0.241 0.000 0.704 175 V HN 0.408 nan 8.190 nan 0.000 0.472 176 L N -0.013 121.256 121.223 0.076 0.000 2.093 176 L HA -0.139 4.197 4.340 -0.006 0.000 0.208 176 L C 2.524 179.430 176.870 0.059 0.000 1.085 176 L CA 1.897 56.773 54.840 0.060 0.000 0.755 176 L CB -0.412 41.677 42.059 0.051 0.000 0.904 176 L HN 0.467 nan 8.230 nan 0.000 0.435 177 E N 0.091 120.323 120.200 0.053 0.000 2.075 177 E HA -0.094 4.252 4.350 -0.006 0.000 0.190 177 E C 1.290 177.925 176.600 0.059 0.000 0.969 177 E CA 0.556 56.985 56.400 0.049 0.000 0.815 177 E CB 0.374 30.096 29.700 0.035 0.000 0.776 177 E HN 0.412 nan 8.360 nan 0.000 0.457 178 N N 0.845 119.585 118.700 0.066 0.000 2.205 178 N HA -0.015 4.721 4.740 -0.006 0.000 0.201 178 N C -0.247 175.328 175.510 0.108 0.000 1.128 178 N CA 0.105 53.202 53.050 0.079 0.000 0.867 178 N CB 0.524 39.052 38.487 0.069 0.000 0.996 178 N HN 0.097 nan 8.380 nan 0.000 0.503 179 N N 0.424 119.192 118.700 0.113 0.000 2.740 179 N HA -0.232 4.504 4.740 -0.006 0.000 0.248 179 N C 0.608 176.193 175.510 0.125 0.000 1.062 179 N CA -0.047 53.073 53.050 0.117 0.000 0.704 179 N CB -1.653 36.905 38.487 0.119 0.000 0.968 179 N HN 0.235 nan 8.380 nan 0.000 0.547 180 F N 0.212 120.127 119.950 -0.058 0.000 2.087 180 F HA -0.188 4.335 4.527 -0.006 0.000 0.299 180 F C 1.707 177.374 175.800 -0.221 0.000 1.100 180 F CA 1.989 59.872 58.000 -0.194 0.000 1.226 180 F CB -0.503 38.277 39.000 -0.365 0.000 0.983 180 F HN 0.212 nan 8.300 nan 0.000 0.479 181 F N -0.682 119.246 119.950 -0.037 0.000 2.259 181 F HA -0.094 4.429 4.527 -0.007 0.000 0.298 181 F C 2.269 178.000 175.800 -0.116 0.000 1.088 181 F CA 1.232 59.148 58.000 -0.139 0.000 1.358 181 F CB -0.935 38.085 39.000 0.034 0.000 1.040 181 F HN -0.184 nan 8.300 nan 0.000 0.505 182 V N -0.715 119.253 119.914 0.089 0.000 2.500 182 V HA -0.120 3.997 4.120 -0.006 0.000 0.243 182 V C 1.859 178.050 176.094 0.162 0.000 1.039 182 V CA 1.500 63.851 62.300 0.086 0.000 1.053 182 V CB -0.335 31.558 31.823 0.116 0.000 0.695 182 V HN 0.243 nan 8.190 nan 0.000 0.463 183 E N -0.515 119.770 120.200 0.142 0.000 2.318 183 E HA -0.029 4.317 4.350 -0.006 0.000 0.193 183 E C 1.887 178.487 176.600 0.001 0.000 0.998 183 E CA 1.230 57.747 56.400 0.196 0.000 0.859 183 E CB 0.282 30.092 29.700 0.184 0.000 0.812 183 E HN 0.541 nan 8.360 nan 0.000 0.492 184 T N -0.267 114.205 114.554 -0.136 0.000 3.151 184 T HA 0.023 4.369 4.350 -0.006 0.000 0.239 184 T C 2.038 176.549 174.700 -0.315 0.000 0.979 184 T CA 0.111 62.068 62.100 -0.239 0.000 1.194 184 T CB -0.004 68.694 68.868 -0.283 0.000 0.982 184 T HN -0.106 nan 8.240 nan 0.000 0.428 185 V N 2.504 122.121 119.914 -0.496 0.000 2.307 185 V HA -0.079 4.038 4.120 -0.006 0.000 0.245 185 V C 2.448 178.493 176.094 -0.083 0.000 1.045 185 V CA 1.380 63.477 62.300 -0.339 0.000 1.024 185 V CB -0.736 30.897 31.823 -0.317 0.000 0.651 185 V HN 0.281 nan 8.190 nan 0.000 0.449 186 L N 1.873 123.043 121.223 -0.088 0.000 1.970 186 L HA -0.081 4.255 4.340 -0.006 0.000 0.212 186 L C -0.004 176.743 176.870 -0.205 0.000 1.071 186 L CA 2.616 57.286 54.840 -0.283 0.000 0.751 186 L CB -1.877 39.914 42.059 -0.446 0.000 0.889 186 L HN 0.274 nan 8.230 nan 0.000 0.432 187 P HA -0.126 nan 4.420 nan 0.000 0.220 187 P C 1.802 179.050 177.300 -0.086 0.000 1.148 187 P CA 1.818 64.850 63.100 -0.112 0.000 0.803 187 P CB -0.345 31.249 31.700 -0.175 0.000 0.782 188 S N -0.603 115.042 115.700 -0.091 0.000 2.428 188 S HA -0.041 4.425 4.470 -0.006 0.000 0.230 188 S C 1.492 176.059 174.600 -0.055 0.000 1.014 188 S CA 0.776 58.926 58.200 -0.084 0.000 0.957 188 S CB -0.664 62.464 63.200 -0.119 0.000 0.784 188 S HN -0.006 nan 8.310 nan 0.000 0.499 189 K N 0.936 121.340 120.400 0.007 0.000 2.498 189 K HA 0.480 4.796 4.320 -0.006 0.000 0.207 189 K C -0.518 176.195 176.600 0.188 0.000 1.033 189 K CA -0.087 56.233 56.287 0.056 0.000 1.138 189 K CB 0.117 32.605 32.500 -0.020 0.000 0.860 189 K HN 0.488 nan 8.250 nan 0.000 0.490 190 I N 0.812 121.441 120.570 0.099 0.000 2.433 190 I HA 0.245 4.411 4.170 -0.006 0.000 0.292 190 I C 1.411 177.537 176.117 0.015 0.000 1.001 190 I CA -0.432 60.904 61.300 0.059 0.000 1.119 190 I CB 1.837 39.842 38.000 0.008 0.000 1.289 190 I HN -0.128 nan 8.210 nan 0.000 0.438 191 M N 4.245 123.852 119.600 0.012 0.000 2.193 191 M HA 0.006 4.482 4.480 -0.006 0.000 0.265 191 M C 1.149 177.442 176.300 -0.011 0.000 1.071 191 M CA 1.216 56.516 55.300 -0.000 0.000 1.140 191 M CB -0.250 32.352 32.600 0.003 0.000 1.369 191 M HN 0.551 nan 8.290 nan 0.000 0.423 192 R N 1.671 122.163 120.500 -0.014 0.000 2.649 192 R HA 0.268 4.604 4.340 -0.006 0.000 0.270 192 R C -0.128 176.160 176.300 -0.021 0.000 1.105 192 R CA -0.592 55.496 56.100 -0.020 0.000 1.193 192 R CB 0.589 30.874 30.300 -0.025 0.000 1.120 192 R HN -0.071 nan 8.270 nan 0.000 0.561 193 K N 1.795 122.182 120.400 -0.022 0.000 2.276 193 K HA 0.155 4.471 4.320 -0.006 0.000 0.283 193 K C -0.538 176.060 176.600 -0.004 0.000 1.044 193 K CA -0.396 55.877 56.287 -0.023 0.000 0.944 193 K CB 0.579 33.064 32.500 -0.025 0.000 1.012 193 K HN 0.480 nan 8.250 nan 0.000 0.472 194 L N 4.269 125.500 121.223 0.014 0.000 2.380 194 L HA 0.116 4.452 4.340 -0.006 0.000 0.273 194 L C 0.770 177.675 176.870 0.059 0.000 1.138 194 L CA -0.486 54.394 54.840 0.067 0.000 0.832 194 L CB 0.771 42.924 42.059 0.157 0.000 1.124 194 L HN 0.634 nan 8.230 nan 0.000 0.454 195 E N 3.634 123.871 120.200 0.062 0.000 2.418 195 E HA -0.000 4.346 4.350 -0.006 0.000 0.261 195 E C -1.564 175.087 176.600 0.086 0.000 1.070 195 E CA -1.525 54.907 56.400 0.053 0.000 0.931 195 E CB 0.383 30.108 29.700 0.043 0.000 0.954 195 E HN 0.356 nan 8.360 nan 0.000 0.439 196 P HA -0.172 nan 4.420 nan 0.000 0.216 196 P C 0.678 178.042 177.300 0.107 0.000 1.150 196 P CA 1.458 64.618 63.100 0.100 0.000 0.843 196 P CB 0.316 32.054 31.700 0.063 0.000 0.787 197 E N -0.533 119.700 120.200 0.056 0.000 2.208 197 E HA -0.141 4.205 4.350 -0.006 0.000 0.193 197 E C 1.914 178.497 176.600 -0.028 0.000 0.988 197 E CA 0.910 57.313 56.400 0.006 0.000 0.828 197 E CB -0.545 29.149 29.700 -0.009 0.000 0.763 197 E HN 0.431 nan 8.360 nan 0.000 0.478 198 E N -0.129 120.103 120.200 0.053 0.000 2.047 198 E HA -0.155 4.191 4.350 -0.006 0.000 0.191 198 E C 1.742 178.396 176.600 0.089 0.000 0.987 198 E CA 0.790 57.247 56.400 0.094 0.000 0.799 198 E CB -0.207 29.598 29.700 0.174 0.000 0.752 198 E HN 0.214 nan 8.360 nan 0.000 0.449 199 F N 1.792 121.778 119.950 0.060 0.000 2.134 199 F HA -0.169 4.354 4.527 -0.006 0.000 0.299 199 F C 2.198 178.024 175.800 0.043 0.000 1.097 199 F CA 1.329 59.391 58.000 0.103 0.000 1.264 199 F CB -0.363 38.673 39.000 0.060 0.000 1.001 199 F HN -0.060 nan 8.300 nan 0.000 0.479 200 A N 0.410 123.190 122.820 -0.066 0.000 1.940 200 A HA -0.110 4.206 4.320 -0.006 0.000 0.219 200 A C 2.432 179.865 177.584 -0.251 0.000 1.176 200 A CA 1.852 53.797 52.037 -0.152 0.000 0.631 200 A CB -1.561 17.418 19.000 -0.035 0.000 0.814 200 A HN 0.510 nan 8.150 nan 0.000 0.446 201 A N -1.555 121.011 122.820 -0.424 0.000 1.933 201 A HA -0.050 4.267 4.320 -0.006 0.000 0.218 201 A C 2.051 179.320 177.584 -0.525 0.000 1.175 201 A CA 1.567 53.189 52.037 -0.691 0.000 0.628 201 A CB -0.686 17.278 19.000 -1.726 0.000 0.814 201 A HN 0.578 nan 8.150 nan 0.000 0.444 202 Y N -1.186 118.874 120.300 -0.400 0.000 2.286 202 Y HA -0.012 4.534 4.550 -0.005 0.000 0.293 202 Y C 2.133 177.867 175.900 -0.276 0.000 1.124 202 Y CA 0.971 58.900 58.100 -0.284 0.000 1.178 202 Y CB -0.438 37.856 38.460 -0.277 0.000 1.010 202 Y HN 0.324 nan 8.280 nan 0.000 0.536 203 L N 0.399 121.415 121.223 -0.345 0.000 2.109 203 L HA -0.114 4.222 4.340 -0.006 0.000 0.207 203 L C 2.198 179.003 176.870 -0.107 0.000 1.086 203 L CA 1.705 56.383 54.840 -0.270 0.000 0.760 203 L CB -0.724 41.070 42.059 -0.441 0.000 0.910 203 L HN 0.109 nan 8.230 nan 0.000 0.437 204 E N 0.240 120.369 120.200 -0.119 0.000 2.065 204 E HA -0.206 4.141 4.350 -0.006 0.000 0.201 204 E C -0.481 175.994 176.600 -0.208 0.000 1.016 204 E CA 2.247 58.587 56.400 -0.100 0.000 0.818 204 E CB -1.348 28.354 29.700 0.004 0.000 0.749 204 E HN 0.368 nan 8.360 nan 0.000 0.453 205 P HA -0.080 nan 4.420 nan 0.000 0.222 205 P C 0.054 176.983 177.300 -0.619 0.000 1.147 205 P CA 1.089 63.804 63.100 -0.643 0.000 0.790 205 P CB 0.038 31.104 31.700 -1.058 0.000 0.780 206 F N -1.588 118.343 119.950 -0.030 0.000 2.805 206 F HA 0.350 4.874 4.527 -0.005 0.000 0.317 206 F C 1.723 177.522 175.800 -0.003 0.000 1.146 206 F CA -0.779 57.215 58.000 -0.010 0.000 1.265 206 F CB -0.291 38.717 39.000 0.013 0.000 0.992 206 F HN -0.228 nan 8.300 nan 0.000 0.511 207 K N 0.337 120.789 120.400 0.087 0.000 2.148 207 K HA -0.044 4.272 4.320 -0.006 0.000 0.204 207 K C 0.642 177.287 176.600 0.075 0.000 1.050 207 K CA 0.947 57.275 56.287 0.067 0.000 0.942 207 K CB 0.260 32.771 32.500 0.019 0.000 0.724 207 K HN 0.063 nan 8.250 nan 0.000 0.446 208 E N 1.704 121.946 120.200 0.070 0.000 2.313 208 E HA 0.080 4.426 4.350 -0.006 0.000 0.272 208 E C -0.665 175.984 176.600 0.083 0.000 1.038 208 E CA -0.075 56.363 56.400 0.063 0.000 0.863 208 E CB 1.449 31.175 29.700 0.044 0.000 1.060 208 E HN 0.146 nan 8.360 nan 0.000 0.402 209 K N 0.508 120.949 120.400 0.067 0.000 2.319 209 K HA 0.380 4.696 4.320 -0.006 0.000 0.265 209 K C 0.675 177.313 176.600 0.063 0.000 1.000 209 K CA 0.388 56.715 56.287 0.066 0.000 0.943 209 K CB 0.470 33.002 32.500 0.053 0.000 0.950 209 K HN 0.767 nan 8.250 nan 0.000 0.485 210 G N 1.307 110.144 108.800 0.062 0.000 2.445 210 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.212 210 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.212 210 G C 0.520 175.455 174.900 0.058 0.000 1.217 210 G CA 0.153 45.286 45.100 0.054 0.000 1.002 210 G HN 0.609 nan 8.290 nan 0.000 0.574 211 E N -0.398 119.835 120.200 0.055 0.000 2.265 211 E HA 0.024 4.370 4.350 -0.006 0.000 0.196 211 E C 2.519 179.156 176.600 0.062 0.000 0.996 211 E CA 1.904 58.338 56.400 0.057 0.000 0.832 211 E CB -0.189 29.547 29.700 0.060 0.000 0.756 211 E HN 1.026 nan 8.360 nan 0.000 0.491 212 V N 0.386 120.347 119.914 0.078 0.000 2.568 212 V HA -0.227 3.889 4.120 -0.006 0.000 0.253 212 V C 1.694 177.904 176.094 0.193 0.000 1.072 212 V CA 1.941 64.307 62.300 0.110 0.000 1.084 212 V CB -0.255 31.633 31.823 0.108 0.000 0.676 212 V HN 0.237 nan 8.190 nan 0.000 0.469 213 R N -0.695 119.881 120.500 0.126 0.000 2.313 213 R HA 0.016 4.352 4.340 -0.006 0.000 0.199 213 R C 2.151 178.378 176.300 -0.122 0.000 0.958 213 R CA 0.325 56.411 56.100 -0.023 0.000 1.047 213 R CB -0.241 30.049 30.300 -0.017 0.000 0.955 213 R HN 0.353 nan 8.270 nan 0.000 0.481 214 R N 1.877 122.330 120.500 -0.079 0.000 2.113 214 R HA -0.113 4.223 4.340 -0.006 0.000 0.244 214 R C -0.987 175.195 176.300 -0.196 0.000 1.142 214 R CA 1.751 57.796 56.100 -0.091 0.000 0.953 214 R CB -1.242 29.053 30.300 -0.009 0.000 0.860 214 R HN 0.119 nan 8.270 nan 0.000 0.438 215 P HA -0.106 nan 4.420 nan 0.000 0.218 215 P C 0.880 178.081 177.300 -0.165 0.000 1.148 215 P CA 2.114 64.994 63.100 -0.366 0.000 0.822 215 P CB -0.304 31.180 31.700 -0.359 0.000 0.784 216 T N -3.691 110.753 114.554 -0.184 0.000 3.055 216 T HA -0.040 4.307 4.350 -0.006 0.000 0.265 216 T C 1.578 176.253 174.700 -0.041 0.000 1.111 216 T CA 0.471 62.504 62.100 -0.112 0.000 1.118 216 T CB -0.793 67.930 68.868 -0.241 0.000 0.909 216 T HN -0.058 nan 8.240 nan 0.000 0.501 217 L N 1.009 122.235 121.223 0.006 0.000 2.168 217 L HA 0.365 4.701 4.340 -0.006 0.000 0.203 217 L C 2.543 179.422 176.870 0.015 0.000 1.078 217 L CA 1.162 56.055 54.840 0.088 0.000 0.780 217 L CB -0.670 41.447 42.059 0.096 0.000 0.939 217 L HN 0.166 nan 8.230 nan 0.000 0.451 218 S N -0.950 114.712 115.700 -0.063 0.000 2.382 218 S HA -0.188 4.278 4.470 -0.006 0.000 0.228 218 S C 1.619 176.107 174.600 -0.185 0.000 1.027 218 S CA 1.576 59.701 58.200 -0.125 0.000 0.991 218 S CB -0.575 62.525 63.200 -0.167 0.000 0.823 218 S HN 0.575 nan 8.310 nan 0.000 0.469 219 W N 2.309 123.457 121.300 -0.254 0.000 2.332 219 W HA -0.119 4.537 4.660 -0.007 0.000 0.321 219 W C -0.611 175.678 176.519 -0.383 0.000 1.219 219 W CA 0.857 57.875 57.345 -0.545 0.000 1.277 219 W CB -1.315 27.851 29.460 -0.490 0.000 1.161 219 W HN 0.257 nan 8.180 nan 0.000 0.476 220 P HA -0.142 nan 4.420 nan 0.000 0.220 220 P C 0.769 178.187 177.300 0.198 0.000 1.148 220 P CA 1.636 64.872 63.100 0.227 0.000 0.803 220 P CB -0.239 31.547 31.700 0.144 0.000 0.782 221 R N -0.078 120.483 120.500 0.102 0.000 2.285 221 R HA -0.032 4.304 4.340 -0.006 0.000 0.213 221 R C 1.733 178.066 176.300 0.055 0.000 1.068 221 R CA 0.616 56.761 56.100 0.077 0.000 1.004 221 R CB -0.259 30.066 30.300 0.041 0.000 0.873 221 R HN 0.239 nan 8.270 nan 0.000 0.467 222 E N 0.809 121.020 120.200 0.019 0.000 2.502 222 E HA -0.009 4.338 4.350 -0.006 0.000 0.194 222 E C 0.652 177.432 176.600 0.300 0.000 1.062 222 E CA -0.043 56.367 56.400 0.017 0.000 0.867 222 E CB 0.027 29.530 29.700 -0.327 0.000 0.888 222 E HN 0.352 nan 8.360 nan 0.000 0.510 223 I N 3.783 124.585 120.570 0.385 0.000 2.821 223 I HA -0.067 4.099 4.170 -0.006 0.000 0.294 223 I C -1.877 174.360 176.117 0.200 0.000 1.210 223 I CA -0.979 60.553 61.300 0.386 0.000 1.430 223 I CB 0.799 38.931 38.000 0.220 0.000 1.356 223 I HN -0.208 nan 8.210 nan 0.000 0.563 224 P HA 0.136 nan 4.420 nan 0.000 0.220 224 P C -0.596 176.698 177.300 -0.011 0.000 1.806 224 P CA -0.057 63.070 63.100 0.045 0.000 0.976 224 P CB -0.239 31.460 31.700 -0.003 0.000 1.952 225 L N 1.103 122.329 121.223 0.005 0.000 2.455 225 L HA 0.029 4.366 4.340 -0.006 0.000 0.272 225 L C 2.171 179.031 176.870 -0.016 0.000 1.174 225 L CA -0.415 54.419 54.840 -0.011 0.000 0.869 225 L CB 0.787 42.846 42.059 0.000 0.000 1.130 225 L HN -0.015 nan 8.230 nan 0.000 0.474 226 V N 2.180 122.080 119.914 -0.023 0.000 2.392 226 V HA -0.199 3.918 4.120 -0.006 0.000 0.249 226 V C 0.999 177.084 176.094 -0.013 0.000 1.059 226 V CA 1.682 63.968 62.300 -0.024 0.000 1.051 226 V CB -0.596 31.212 31.823 -0.024 0.000 0.658 226 V HN 0.666 nan 8.190 nan 0.000 0.455 227 K N -0.325 120.072 120.400 -0.005 0.000 2.389 227 K HA 0.525 4.841 4.320 -0.006 0.000 0.261 227 K C 0.660 177.263 176.600 0.004 0.000 1.014 227 K CA 0.458 56.745 56.287 -0.000 0.000 0.920 227 K CB 1.209 33.711 32.500 0.004 0.000 1.149 227 K HN 0.286 nan 8.250 nan 0.000 0.444 228 G N 2.181 110.984 108.800 0.005 0.000 2.218 228 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.216 228 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.216 228 G C 0.505 175.414 174.900 0.015 0.000 0.994 228 G CA -0.395 44.711 45.100 0.011 0.000 0.637 228 G HN 0.772 nan 8.290 nan 0.000 0.505 229 G N 0.726 109.533 108.800 0.012 0.000 2.491 229 G HA2 0.427 4.383 3.960 -0.006 0.000 0.238 229 G HA3 0.427 4.383 3.960 -0.006 0.000 0.238 229 G C 0.314 175.223 174.900 0.016 0.000 1.277 229 G CA -0.149 44.964 45.100 0.022 0.000 0.851 229 G HN 0.281 nan 8.290 nan 0.000 0.573 230 K N 2.813 123.228 120.400 0.025 0.000 2.472 230 K HA 0.017 4.334 4.320 -0.006 0.000 0.280 230 K C -1.298 175.301 176.600 -0.002 0.000 1.028 230 K CA -1.231 55.063 56.287 0.011 0.000 1.045 230 K CB 1.604 34.112 32.500 0.012 0.000 0.902 230 K HN 0.284 nan 8.250 nan 0.000 0.478 231 P HA -0.191 nan 4.420 nan 0.000 0.217 231 P C 0.710 177.991 177.300 -0.032 0.000 1.150 231 P CA 1.273 64.361 63.100 -0.021 0.000 0.832 231 P CB 0.197 31.886 31.700 -0.017 0.000 0.787 232 D N 0.300 120.683 120.400 -0.029 0.000 2.144 232 D HA -0.107 4.529 4.640 -0.006 0.000 0.200 232 D C 1.865 178.126 176.300 -0.064 0.000 0.978 232 D CA 1.007 54.981 54.000 -0.043 0.000 0.833 232 D CB -1.320 39.460 40.800 -0.034 0.000 0.961 232 D HN 0.071 nan 8.370 nan 0.000 0.470 233 V N 0.770 120.663 119.914 -0.035 0.000 2.379 233 V HA -0.168 3.949 4.120 -0.006 0.000 0.245 233 V C 2.951 179.012 176.094 -0.056 0.000 1.044 233 V CA 0.989 63.281 62.300 -0.014 0.000 1.036 233 V CB -0.360 31.515 31.823 0.087 0.000 0.664 233 V HN 0.089 nan 8.190 nan 0.000 0.453 234 V N -0.118 119.766 119.914 -0.051 0.000 2.287 234 V HA -0.337 3.779 4.120 -0.006 0.000 0.248 234 V C 2.545 178.557 176.094 -0.136 0.000 1.053 234 V CA 2.414 64.664 62.300 -0.084 0.000 1.027 234 V CB -0.651 31.139 31.823 -0.056 0.000 0.646 234 V HN 0.541 nan 8.190 nan 0.000 0.447 235 Q N -0.118 119.611 119.800 -0.118 0.000 2.084 235 Q HA -0.146 4.190 4.340 -0.006 0.000 0.202 235 Q C 1.945 177.819 176.000 -0.210 0.000 0.978 235 Q CA 1.883 57.604 55.803 -0.137 0.000 0.844 235 Q CB -0.441 28.244 28.738 -0.090 0.000 0.898 235 Q HN 0.658 nan 8.270 nan 0.000 0.426 236 I N -0.903 119.535 120.570 -0.221 0.000 2.163 236 I HA -0.287 3.880 4.170 -0.006 0.000 0.243 236 I C 1.951 177.765 176.117 -0.504 0.000 1.085 236 I CA 1.034 62.163 61.300 -0.285 0.000 1.347 236 I CB -0.205 37.598 38.000 -0.328 0.000 1.044 236 I HN 0.074 nan 8.210 nan 0.000 0.408 237 V N 0.476 120.030 119.914 -0.600 0.000 2.379 237 V HA -0.216 3.900 4.120 -0.006 0.000 0.245 237 V C 2.486 178.153 176.094 -0.713 0.000 1.044 237 V CA 1.618 63.291 62.300 -1.045 0.000 1.036 237 V CB -0.750 30.731 31.823 -0.570 0.000 0.664 237 V HN 0.346 nan 8.190 nan 0.000 0.453 238 R N 0.347 120.605 120.500 -0.403 0.000 2.091 238 R HA -0.171 4.166 4.340 -0.006 0.000 0.238 238 R C 2.260 178.390 176.300 -0.285 0.000 1.136 238 R CA 1.779 57.715 56.100 -0.273 0.000 0.959 238 R CB -0.448 29.742 30.300 -0.183 0.000 0.856 238 R HN 0.515 nan 8.270 nan 0.000 0.437 239 N N 0.352 118.821 118.700 -0.384 0.000 2.106 239 N HA -0.172 4.564 4.740 -0.006 0.000 0.188 239 N C 1.748 176.956 175.510 -0.504 0.000 1.029 239 N CA 1.475 54.204 53.050 -0.535 0.000 0.848 239 N CB -0.479 37.473 38.487 -0.892 0.000 1.007 239 N HN 0.391 nan 8.380 nan 0.000 0.423 240 Y N 0.491 120.549 120.300 -0.403 0.000 2.373 240 Y HA 0.156 4.702 4.550 -0.006 0.000 0.293 240 Y C 1.766 177.588 175.900 -0.130 0.000 1.129 240 Y CA 0.592 58.612 58.100 -0.133 0.000 1.226 240 Y CB -1.076 37.400 38.460 0.027 0.000 1.000 240 Y HN 0.024 nan 8.280 nan 0.000 0.549 241 N N 1.365 120.062 118.700 -0.005 0.000 2.106 241 N HA -0.188 4.548 4.740 -0.006 0.000 0.188 241 N C 1.994 177.499 175.510 -0.008 0.000 1.029 241 N CA 1.564 54.620 53.050 0.010 0.000 0.848 241 N CB -0.185 38.294 38.487 -0.013 0.000 1.007 241 N HN 0.520 nan 8.380 nan 0.000 0.423 242 A N 0.425 123.238 122.820 -0.012 0.000 1.902 242 A HA -0.199 4.117 4.320 -0.006 0.000 0.217 242 A C 2.147 179.762 177.584 0.051 0.000 1.181 242 A CA 1.402 53.451 52.037 0.019 0.000 0.623 242 A CB -1.222 17.788 19.000 0.017 0.000 0.818 242 A HN 0.637 nan 8.150 nan 0.000 0.443 243 Y N 0.496 120.792 120.300 -0.007 0.000 2.145 243 Y HA -0.157 4.389 4.550 -0.006 0.000 0.286 243 Y C 1.828 177.670 175.900 -0.096 0.000 1.145 243 Y CA 1.876 59.998 58.100 0.037 0.000 1.148 243 Y CB -0.484 38.115 38.460 0.232 0.000 0.981 243 Y HN 0.184 nan 8.280 nan 0.000 0.507 244 L N 0.191 121.030 121.223 -0.641 0.000 2.083 244 L HA -0.181 4.155 4.340 -0.006 0.000 0.209 244 L C 2.654 179.154 176.870 -0.617 0.000 1.083 244 L CA 1.423 55.635 54.840 -1.047 0.000 0.752 244 L CB -0.493 40.500 42.059 -1.777 0.000 0.899 244 L HN 0.162 nan 8.230 nan 0.000 0.433 245 R N -0.166 120.198 120.500 -0.228 0.000 2.152 245 R HA -0.075 4.261 4.340 -0.006 0.000 0.232 245 R C 1.935 178.215 176.300 -0.033 0.000 1.117 245 R CA 1.158 57.281 56.100 0.038 0.000 0.981 245 R CB -0.243 30.112 30.300 0.092 0.000 0.870 245 R HN 0.318 nan 8.270 nan 0.000 0.451 246 A N 0.750 123.513 122.820 -0.095 0.000 2.308 246 A HA 0.023 4.340 4.320 -0.006 0.000 0.217 246 A C 0.958 178.485 177.584 -0.095 0.000 1.216 246 A CA -0.056 51.947 52.037 -0.057 0.000 0.864 246 A CB 0.281 19.277 19.000 -0.006 0.000 0.902 246 A HN 0.207 nan 8.150 nan 0.000 0.499 247 S N 0.310 115.884 115.700 -0.210 0.000 3.983 247 S HA 0.114 4.580 4.470 -0.006 0.000 0.194 247 S C 0.004 174.543 174.600 -0.101 0.000 1.464 247 S CA -0.325 57.743 58.200 -0.219 0.000 1.021 247 S CB -0.304 62.601 63.200 -0.491 0.000 1.424 247 S HN 0.389 nan 8.310 nan 0.000 0.473 248 D N 2.021 122.396 120.400 -0.042 0.000 2.221 248 D HA -0.118 4.519 4.640 -0.006 0.000 0.204 248 D C 0.491 176.796 176.300 0.007 0.000 0.982 248 D CA 1.061 55.057 54.000 -0.006 0.000 0.857 248 D CB 0.012 40.815 40.800 0.006 0.000 0.934 248 D HN 0.565 nan 8.370 nan 0.000 0.475 249 D N 0.166 120.569 120.400 0.006 0.000 2.339 249 D HA 0.034 4.670 4.640 -0.006 0.000 0.217 249 D C 0.358 176.674 176.300 0.027 0.000 1.050 249 D CA -0.132 53.880 54.000 0.019 0.000 0.856 249 D CB 0.432 41.245 40.800 0.022 0.000 0.922 249 D HN 0.119 nan 8.370 nan 0.000 0.518 250 L N 2.149 123.384 121.223 0.020 0.000 2.264 250 L HA 0.392 4.728 4.340 -0.006 0.000 0.287 250 L C -2.677 174.240 176.870 0.079 0.000 1.039 250 L CA -2.032 52.834 54.840 0.044 0.000 0.829 250 L CB 1.206 43.272 42.059 0.012 0.000 1.211 250 L HN -0.336 nan 8.230 nan 0.000 0.427 251 P HA 0.223 nan 4.420 nan 0.000 0.271 251 P C -1.369 176.153 177.300 0.369 0.000 1.216 251 P CA 0.054 63.281 63.100 0.212 0.000 0.771 251 P CB 0.496 32.271 31.700 0.125 0.000 0.864 252 K N 2.049 122.647 120.400 0.329 0.000 2.435 252 K HA 0.702 5.018 4.320 -0.006 0.000 0.251 252 K C -1.256 175.229 176.600 -0.192 0.000 0.954 252 K CA -1.015 55.383 56.287 0.184 0.000 0.820 252 K CB 1.992 34.586 32.500 0.156 0.000 1.292 252 K HN 0.206 nan 8.250 nan 0.000 0.436 253 L N 2.313 123.228 121.223 -0.514 0.000 2.381 253 L HA 0.524 4.860 4.340 -0.006 0.000 0.274 253 L C -1.741 174.921 176.870 -0.347 0.000 0.988 253 L CA -0.524 53.887 54.840 -0.715 0.000 0.824 253 L CB 1.168 42.438 42.059 -1.315 0.000 1.263 253 L HN 0.602 nan 8.230 nan 0.000 0.410 254 F N 6.295 125.898 119.950 -0.578 0.000 2.411 254 F HA 0.625 5.149 4.527 -0.006 0.000 0.352 254 F C -0.619 174.975 175.800 -0.345 0.000 1.123 254 F CA -0.824 56.837 58.000 -0.566 0.000 1.044 254 F CB 0.954 39.574 39.000 -0.634 0.000 1.135 254 F HN 0.339 nan 8.300 nan 0.000 0.461 255 I N 5.872 125.902 120.570 -0.900 0.000 2.306 255 I HA 0.218 4.384 4.170 -0.006 0.000 0.288 255 I C -0.140 175.450 176.117 -0.879 0.000 1.036 255 I CA -0.502 60.412 61.300 -0.643 0.000 1.221 255 I CB 1.118 38.922 38.000 -0.327 0.000 1.385 255 I HN 0.591 nan 8.210 nan 0.000 0.472 256 E N 5.230 125.081 120.200 -0.582 0.000 2.313 256 E HA 0.260 4.606 4.350 -0.006 0.000 0.276 256 E C -0.351 176.166 176.600 -0.137 0.000 1.031 256 E CA -0.487 55.730 56.400 -0.306 0.000 0.857 256 E CB 1.038 30.751 29.700 0.023 0.000 1.040 256 E HN 0.666 nan 8.360 nan 0.000 0.408 257 S N 3.191 118.855 115.700 -0.060 0.000 2.585 257 S HA 0.303 4.769 4.470 -0.006 0.000 0.277 257 S C -0.545 174.072 174.600 0.030 0.000 1.241 257 S CA -0.995 57.200 58.200 -0.008 0.000 1.041 257 S CB 1.563 64.772 63.200 0.015 0.000 0.987 257 S HN 0.515 nan 8.310 nan 0.000 0.512 258 D N 1.538 121.954 120.400 0.027 0.000 2.505 258 D HA 0.428 5.064 4.640 -0.006 0.000 0.250 258 D C -1.841 174.479 176.300 0.034 0.000 1.164 258 D CA -2.281 51.740 54.000 0.034 0.000 0.870 258 D CB 1.888 42.705 40.800 0.028 0.000 1.160 258 D HN 0.259 nan 8.370 nan 0.000 0.549 259 P HA 0.191 nan 4.420 nan 0.000 0.236 259 P C 0.598 177.941 177.300 0.072 0.000 1.177 259 P CA 0.402 63.532 63.100 0.051 0.000 0.773 259 P CB 0.286 32.013 31.700 0.046 0.000 0.878 260 G N -0.283 108.569 108.800 0.087 0.000 2.795 260 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.664 260 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.664 260 G C -0.549 174.462 174.900 0.186 0.000 1.381 260 G CA -0.227 44.947 45.100 0.124 0.000 0.853 260 G HN 0.198 nan 8.290 nan 0.000 0.545 261 F N -0.503 119.459 119.950 0.020 0.000 2.373 261 F HA 0.542 5.066 4.527 -0.006 0.000 0.253 261 F C 2.345 178.156 175.800 0.019 0.000 0.954 261 F CA 0.727 58.681 58.000 -0.076 0.000 1.136 261 F CB -0.231 38.604 39.000 -0.274 0.000 1.342 261 F HN 0.329 nan 8.300 nan 0.000 0.701 262 F N 0.178 120.268 119.950 0.233 0.000 2.615 262 F HA -0.024 4.499 4.527 -0.007 0.000 0.297 262 F C 2.399 178.261 175.800 0.103 0.000 1.124 262 F CA 0.638 58.708 58.000 0.116 0.000 1.451 262 F CB -0.476 38.631 39.000 0.178 0.000 1.103 262 F HN -0.030 nan 8.300 nan 0.000 0.569 263 S N 0.448 116.335 115.700 0.312 0.000 2.368 263 S HA -0.311 4.155 4.470 -0.006 0.000 0.226 263 S C 1.926 176.643 174.600 0.195 0.000 1.044 263 S CA 1.845 60.215 58.200 0.283 0.000 1.062 263 S CB -0.715 62.611 63.200 0.209 0.000 0.931 263 S HN 0.533 nan 8.310 nan 0.000 0.440 264 N N 0.814 119.597 118.700 0.139 0.000 2.166 264 N HA -0.120 4.617 4.740 -0.006 0.000 0.186 264 N C 1.671 177.197 175.510 0.027 0.000 1.019 264 N CA 0.968 54.070 53.050 0.087 0.000 0.856 264 N CB -0.199 38.345 38.487 0.095 0.000 0.993 264 N HN 0.410 nan 8.380 nan 0.000 0.426 265 A N 0.307 123.129 122.820 0.003 0.000 2.016 265 A HA 0.056 4.372 4.320 -0.006 0.000 0.217 265 A C 1.706 179.079 177.584 -0.352 0.000 1.162 265 A CA 0.577 52.443 52.037 -0.285 0.000 0.662 265 A CB 0.059 18.712 19.000 -0.579 0.000 0.812 265 A HN 0.326 nan 8.150 nan 0.000 0.450 266 I N -0.775 119.691 120.570 -0.173 0.000 4.070 266 I HA 0.018 4.184 4.170 -0.006 0.000 0.328 266 I C 2.042 178.024 176.117 -0.225 0.000 1.298 266 I CA 0.542 61.727 61.300 -0.191 0.000 1.173 266 I CB -0.342 37.617 38.000 -0.068 0.000 1.051 266 I HN 0.063 nan 8.210 nan 0.000 0.409 267 V N 1.230 121.059 119.914 -0.141 0.000 2.332 267 V HA -0.230 3.886 4.120 -0.006 0.000 0.248 267 V C 2.542 178.461 176.094 -0.291 0.000 1.055 267 V CA 1.636 63.803 62.300 -0.222 0.000 1.038 267 V CB -0.481 31.338 31.823 -0.006 0.000 0.651 267 V HN 0.345 nan 8.190 nan 0.000 0.450 268 E N 0.581 120.639 120.200 -0.236 0.000 2.110 268 E HA -0.157 4.189 4.350 -0.006 0.000 0.193 268 E C 2.357 178.778 176.600 -0.299 0.000 0.988 268 E CA 1.451 57.708 56.400 -0.238 0.000 0.804 268 E CB -0.699 28.889 29.700 -0.187 0.000 0.745 268 E HN 0.630 nan 8.360 nan 0.000 0.458 269 G N 1.267 109.860 108.800 -0.346 0.000 2.421 269 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.216 269 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.216 269 G C 1.761 176.226 174.900 -0.724 0.000 1.171 269 G CA 1.374 46.207 45.100 -0.446 0.000 0.775 269 G HN 0.398 nan 8.290 nan 0.000 0.543 270 A N 0.732 123.148 122.820 -0.674 0.000 1.978 270 A HA -0.023 4.293 4.320 -0.006 0.000 0.220 270 A C 2.254 179.577 177.584 -0.436 0.000 1.170 270 A CA 1.932 53.528 52.037 -0.734 0.000 0.636 270 A CB -0.341 18.009 19.000 -1.083 0.000 0.810 270 A HN 0.397 nan 8.150 nan 0.000 0.448 271 K N -0.200 120.046 120.400 -0.256 0.000 2.362 271 K HA -0.064 4.252 4.320 -0.006 0.000 0.200 271 K C 1.431 177.967 176.600 -0.106 0.000 1.046 271 K CA 1.104 57.358 56.287 -0.057 0.000 0.952 271 K CB -0.051 32.326 32.500 -0.205 0.000 0.753 271 K HN 0.460 nan 8.250 nan 0.000 0.466 272 K N 0.096 120.326 120.400 -0.283 0.000 2.486 272 K HA 0.020 4.336 4.320 -0.006 0.000 0.194 272 K C -0.294 176.324 176.600 0.030 0.000 1.033 272 K CA 0.276 56.462 56.287 -0.169 0.000 1.004 272 K CB 0.198 32.569 32.500 -0.214 0.000 0.798 272 K HN -0.048 nan 8.250 nan 0.000 0.495 273 F N 2.733 122.657 119.950 -0.044 0.000 2.405 273 F HA 0.269 4.792 4.527 -0.006 0.000 0.355 273 F C -1.900 173.888 175.800 -0.020 0.000 1.121 273 F CA -4.102 53.855 58.000 -0.072 0.000 1.112 273 F CB 0.276 39.206 39.000 -0.117 0.000 1.126 273 F HN -0.125 nan 8.300 nan 0.000 0.481 274 P HA 0.021 nan 4.420 nan 0.000 0.272 274 P C 0.152 177.507 177.300 0.092 0.000 1.240 274 P CA -0.117 63.043 63.100 0.100 0.000 0.791 274 P CB 0.625 32.358 31.700 0.054 0.000 0.978 275 N N -1.088 117.666 118.700 0.090 0.000 2.758 275 N HA -0.116 4.620 4.740 -0.006 0.000 0.248 275 N C -1.143 174.422 175.510 0.091 0.000 1.076 275 N CA 0.805 53.909 53.050 0.090 0.000 0.696 275 N CB -1.619 36.912 38.487 0.074 0.000 0.979 275 N HN 0.375 nan 8.380 nan 0.000 0.550 276 T N 0.795 115.387 114.554 0.063 0.000 2.779 276 T HA 0.272 4.618 4.350 -0.006 0.000 0.280 276 T C 0.069 174.660 174.700 -0.181 0.000 0.987 276 T CA -0.603 61.429 62.100 -0.114 0.000 0.966 276 T CB 2.019 70.711 68.868 -0.295 0.000 0.933 276 T HN 0.205 nan 8.240 nan 0.000 0.442 277 E N 2.575 122.644 120.200 -0.218 0.000 2.283 277 E HA 0.407 4.753 4.350 -0.006 0.000 0.278 277 E C -1.228 175.133 176.600 -0.397 0.000 1.027 277 E CA -0.550 55.761 56.400 -0.149 0.000 0.843 277 E CB 0.563 30.238 29.700 -0.041 0.000 1.062 277 E HN 0.425 nan 8.360 nan 0.000 0.401 278 F N 4.143 124.076 119.950 -0.029 0.000 2.444 278 F HA 0.343 4.866 4.527 -0.006 0.000 0.342 278 F C 0.015 175.723 175.800 -0.152 0.000 1.121 278 F CA -0.673 57.306 58.000 -0.035 0.000 0.997 278 F CB 1.612 40.625 39.000 0.021 0.000 1.130 278 F HN 0.247 nan 8.300 nan 0.000 0.454 279 V N 0.402 120.240 119.914 -0.127 0.000 3.126 279 V HA 0.718 4.834 4.120 -0.006 0.000 0.314 279 V C -1.254 174.712 176.094 -0.213 0.000 1.138 279 V CA -1.082 61.010 62.300 -0.347 0.000 1.034 279 V CB 2.167 33.419 31.823 -0.952 0.000 1.075 279 V HN 0.731 nan 8.190 nan 0.000 0.442 280 K N 0.964 121.259 120.400 -0.173 0.000 2.468 280 K HA 0.799 5.115 4.320 -0.006 0.000 0.252 280 K C -1.336 175.279 176.600 0.025 0.000 0.932 280 K CA -0.524 55.731 56.287 -0.054 0.000 0.794 280 K CB 2.324 34.822 32.500 -0.003 0.000 1.241 280 K HN 1.294 nan 8.250 nan 0.000 0.428 281 V N -0.417 119.510 119.914 0.022 0.000 3.102 281 V HA 0.553 4.669 4.120 -0.006 0.000 0.312 281 V C -0.715 175.393 176.094 0.024 0.000 1.135 281 V CA -1.220 61.115 62.300 0.059 0.000 1.022 281 V CB 1.630 33.499 31.823 0.077 0.000 1.056 281 V HN 0.831 nan 8.190 nan 0.000 0.436 282 K N 0.865 121.279 120.400 0.023 0.000 2.448 282 K HA 0.573 4.889 4.320 -0.006 0.000 0.278 282 K C 0.087 176.689 176.600 0.004 0.000 1.009 282 K CA 1.076 57.370 56.287 0.012 0.000 0.995 282 K CB 0.199 32.702 32.500 0.006 0.000 0.917 282 K HN 1.632 nan 8.250 nan 0.000 0.481 283 G N 2.227 111.034 108.800 0.012 0.000 2.321 283 G HA2 0.143 4.099 3.960 -0.006 0.000 0.298 283 G HA3 0.143 4.099 3.960 -0.006 0.000 0.298 283 G C -0.792 174.130 174.900 0.038 0.000 1.385 283 G CA -0.852 44.256 45.100 0.013 0.000 0.856 283 G HN 0.533 nan 8.290 nan 0.000 0.584 284 L N -1.417 119.836 121.223 0.050 0.000 2.814 284 L HA 0.410 4.746 4.340 -0.006 0.000 0.183 284 L C 2.035 178.970 176.870 0.109 0.000 1.362 284 L CA 0.381 55.275 54.840 0.090 0.000 1.674 284 L CB -0.227 41.875 42.059 0.071 0.000 1.673 284 L HN 0.733 nan 8.230 nan 0.000 0.869 285 H N -0.769 118.254 119.070 -0.079 0.000 2.422 285 H HA 0.186 4.738 4.556 -0.007 0.000 0.303 285 H C 0.383 175.581 175.328 -0.216 0.000 1.033 285 H CA 0.408 56.330 56.048 -0.210 0.000 1.335 285 H CB 0.245 29.652 29.762 -0.592 0.000 1.458 285 H HN 0.107 nan 8.280 nan 0.000 0.556 286 F N 2.965 122.868 119.950 -0.079 0.000 2.669 286 F HA 0.129 4.653 4.527 -0.006 0.000 0.353 286 F C 0.634 176.279 175.800 -0.259 0.000 1.192 286 F CA -0.538 57.316 58.000 -0.242 0.000 1.317 286 F CB 0.127 39.029 39.000 -0.164 0.000 1.652 286 F HN 0.174 nan 8.300 nan 0.000 0.608 287 L N -1.117 119.997 121.223 -0.182 0.000 2.265 287 L HA -0.136 4.200 4.340 -0.006 0.000 0.215 287 L C 1.753 178.547 176.870 -0.127 0.000 1.117 287 L CA 1.099 55.869 54.840 -0.117 0.000 0.782 287 L CB -1.842 40.158 42.059 -0.099 0.000 0.914 287 L HN 0.242 nan 8.230 nan 0.000 0.441 288 Q N 0.563 120.228 119.800 -0.226 0.000 2.234 288 Q HA -0.141 4.195 4.340 -0.006 0.000 0.206 288 Q C 2.067 177.994 176.000 -0.122 0.000 0.980 288 Q CA 1.446 57.131 55.803 -0.197 0.000 0.869 288 Q CB -0.337 28.167 28.738 -0.391 0.000 0.912 288 Q HN 0.587 nan 8.270 nan 0.000 0.436 289 E N -0.033 120.110 120.200 -0.096 0.000 2.371 289 E HA -0.066 4.281 4.350 -0.006 0.000 0.194 289 E C 0.620 177.186 176.600 -0.057 0.000 1.012 289 E CA 0.596 56.960 56.400 -0.061 0.000 0.860 289 E CB 0.265 29.951 29.700 -0.024 0.000 0.811 289 E HN 0.432 nan 8.360 nan 0.000 0.502 290 D N -0.354 120.018 120.400 -0.047 0.000 2.388 290 D HA 0.121 4.757 4.640 -0.006 0.000 0.208 290 D C 0.371 176.646 176.300 -0.041 0.000 1.035 290 D CA 0.351 54.328 54.000 -0.039 0.000 0.875 290 D CB 0.906 41.694 40.800 -0.019 0.000 0.984 290 D HN 0.011 nan 8.370 nan 0.000 0.508 291 A N 1.310 124.106 122.820 -0.040 0.000 3.292 291 A HA 0.281 4.597 4.320 -0.006 0.000 0.231 291 A C -1.947 175.625 177.584 -0.019 0.000 0.952 291 A CA -0.647 51.372 52.037 -0.030 0.000 1.044 291 A CB 0.705 19.700 19.000 -0.007 0.000 1.236 291 A HN -0.136 nan 8.150 nan 0.000 0.525 292 P HA -0.127 nan 4.420 nan 0.000 0.219 292 P C 0.437 177.767 177.300 0.050 0.000 1.150 292 P CA 1.177 64.299 63.100 0.038 0.000 0.814 292 P CB 0.356 32.087 31.700 0.052 0.000 0.787 293 D N 0.354 120.743 120.400 -0.018 0.000 2.137 293 D HA -0.103 4.534 4.640 -0.006 0.000 0.202 293 D C 1.893 178.003 176.300 -0.316 0.000 0.970 293 D CA 1.034 54.932 54.000 -0.170 0.000 0.837 293 D CB -0.296 40.451 40.800 -0.088 0.000 0.981 293 D HN 0.222 nan 8.370 nan 0.000 0.475 294 E N 1.021 121.103 120.200 -0.196 0.000 2.058 294 E HA -0.154 4.192 4.350 -0.006 0.000 0.194 294 E C 2.073 178.575 176.600 -0.164 0.000 0.997 294 E CA 0.680 56.927 56.400 -0.255 0.000 0.801 294 E CB -0.247 29.375 29.700 -0.129 0.000 0.746 294 E HN 0.218 nan 8.360 nan 0.000 0.450 295 M N 0.314 119.923 119.600 0.015 0.000 2.080 295 M HA -0.133 4.343 4.480 -0.006 0.000 0.260 295 M C 2.187 178.564 176.300 0.129 0.000 1.068 295 M CA 2.295 57.678 55.300 0.138 0.000 1.109 295 M CB -0.382 32.306 32.600 0.148 0.000 1.342 295 M HN 0.246 nan 8.290 nan 0.000 0.405 296 G N 0.284 109.123 108.800 0.066 0.000 2.418 296 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.217 296 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.217 296 G C 1.528 176.446 174.900 0.030 0.000 1.158 296 G CA 0.961 46.140 45.100 0.133 0.000 0.771 296 G HN 0.486 nan 8.290 nan 0.000 0.545 297 K N -0.725 119.552 120.400 -0.206 0.000 2.057 297 K HA -0.026 4.290 4.320 -0.006 0.000 0.206 297 K C 2.234 178.814 176.600 -0.033 0.000 1.050 297 K CA 0.978 57.162 56.287 -0.171 0.000 0.935 297 K CB -0.262 32.041 32.500 -0.329 0.000 0.715 297 K HN 0.321 nan 8.250 nan 0.000 0.439 298 Y N 1.175 121.481 120.300 0.009 0.000 2.181 298 Y HA -0.141 4.405 4.550 -0.006 0.000 0.288 298 Y C 2.033 177.988 175.900 0.091 0.000 1.146 298 Y CA 0.771 58.894 58.100 0.038 0.000 1.164 298 Y CB -0.390 38.071 38.460 0.003 0.000 0.982 298 Y HN -0.008 nan 8.280 nan 0.000 0.515 299 I N -0.204 120.522 120.570 0.261 0.000 2.252 299 I HA -0.299 3.867 4.170 -0.006 0.000 0.245 299 I C 2.545 178.814 176.117 0.254 0.000 1.102 299 I CA 1.396 62.846 61.300 0.249 0.000 1.385 299 I CB -0.385 37.746 38.000 0.218 0.000 1.064 299 I HN 0.103 nan 8.210 nan 0.000 0.414 300 K N 0.709 121.229 120.400 0.200 0.000 2.032 300 K HA -0.253 4.063 4.320 -0.006 0.000 0.209 300 K C 2.374 179.055 176.600 0.134 0.000 1.048 300 K CA 2.074 58.453 56.287 0.155 0.000 0.927 300 K CB -0.178 32.401 32.500 0.132 0.000 0.712 300 K HN 0.173 nan 8.250 nan 0.000 0.441 301 S N -0.037 115.755 115.700 0.153 0.000 2.356 301 S HA -0.189 4.277 4.470 -0.006 0.000 0.223 301 S C 1.805 176.505 174.600 0.167 0.000 1.032 301 S CA 1.313 59.599 58.200 0.143 0.000 1.005 301 S CB -0.526 62.773 63.200 0.166 0.000 0.867 301 S HN 0.465 nan 8.310 nan 0.000 0.449 302 F N 2.142 122.135 119.950 0.073 0.000 2.102 302 F HA -0.059 4.464 4.527 -0.007 0.000 0.298 302 F C 2.116 177.935 175.800 0.032 0.000 1.105 302 F CA 1.731 59.761 58.000 0.050 0.000 1.239 302 F CB -0.763 38.266 39.000 0.048 0.000 0.991 302 F HN 0.082 nan 8.300 nan 0.000 0.474 303 V N 0.698 120.607 119.914 -0.008 0.000 2.295 303 V HA -0.295 3.821 4.120 -0.006 0.000 0.246 303 V C 2.307 178.318 176.094 -0.139 0.000 1.049 303 V CA 2.316 64.533 62.300 -0.137 0.000 1.024 303 V CB -0.768 31.059 31.823 0.007 0.000 0.648 303 V HN 0.361 nan 8.190 nan 0.000 0.447 304 E N -0.146 120.020 120.200 -0.057 0.000 2.070 304 E HA -0.259 4.088 4.350 -0.006 0.000 0.197 304 E C 2.476 179.029 176.600 -0.079 0.000 1.004 304 E CA 1.497 57.865 56.400 -0.053 0.000 0.805 304 E CB -0.186 29.506 29.700 -0.013 0.000 0.744 304 E HN 0.538 nan 8.360 nan 0.000 0.451 305 R N 0.165 120.610 120.500 -0.092 0.000 2.115 305 R HA -0.047 4.289 4.340 -0.006 0.000 0.226 305 R C 2.452 178.659 176.300 -0.155 0.000 1.100 305 R CA 0.630 56.676 56.100 -0.091 0.000 0.980 305 R CB -0.161 30.114 30.300 -0.041 0.000 0.875 305 R HN 0.030 nan 8.270 nan 0.000 0.445 306 V N 1.701 121.438 119.914 -0.295 0.000 2.287 306 V HA -0.259 3.857 4.120 -0.006 0.000 0.248 306 V C 2.246 178.237 176.094 -0.171 0.000 1.053 306 V CA 1.779 63.895 62.300 -0.307 0.000 1.027 306 V CB -0.380 31.139 31.823 -0.506 0.000 0.646 306 V HN 0.298 nan 8.190 nan 0.000 0.447 307 L N -0.894 120.241 121.223 -0.147 0.000 2.141 307 L HA -0.103 4.233 4.340 -0.006 0.000 0.209 307 L C 2.637 179.466 176.870 -0.068 0.000 1.094 307 L CA 1.173 55.956 54.840 -0.094 0.000 0.763 307 L CB -0.585 41.425 42.059 -0.081 0.000 0.908 307 L HN 0.225 nan 8.230 nan 0.000 0.437 308 K N -0.058 120.303 120.400 -0.065 0.000 2.103 308 K HA 0.026 4.342 4.320 -0.006 0.000 0.204 308 K C 0.736 177.313 176.600 -0.038 0.000 1.052 308 K CA 0.518 56.779 56.287 -0.043 0.000 0.945 308 K CB -0.150 32.329 32.500 -0.035 0.000 0.722 308 K HN 0.294 nan 8.250 nan 0.000 0.443 309 N N 0.000 118.671 118.700 -0.048 0.000 1.763 309 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 309 N CA 0.000 53.029 53.050 -0.036 0.000 0.885 309 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 309 N HN 0.000 nan 8.380 nan 0.000 0.667