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 1sux_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKPQPIAAA NWKCNGSESL LVPLIETLNA ATFDHDVQCV VAPTFLHIPM DATA SEQUENCE TKARLTNPKF QIAAQNAITR SGAFTGEVSL QILKDYGISW VVLGHSERRL DATA SEQUENCE YYGETNEIVA EKVAQACAAG FHVIVCVGET NEEREAGRTA AVVLTQLAAV DATA SEQUENCE AQKLSKEAWS RVVIAYEPVW AIGTGKVATP QQAQEVHELL RRWVRSKLGT DATA SEQUENCE DIAAQLRILY GGSVTAKNAR TLYQMRDING FLVGGASLKP EFVEIIEATK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 S N 0.762 116.465 115.700 0.005 0.000 2.576 3 S HA 0.345 4.814 4.470 -0.000 0.000 0.272 3 S C 0.108 174.716 174.600 0.014 0.000 1.352 3 S CA 0.020 58.225 58.200 0.009 0.000 1.021 3 S CB 0.022 63.233 63.200 0.017 0.000 0.887 3 S HN 0.428 nan 8.310 nan 0.000 0.542 4 K N 3.125 123.533 120.400 0.015 0.000 2.326 4 K HA 0.290 4.610 4.320 -0.000 0.000 0.275 4 K C -1.795 174.838 176.600 0.054 0.000 1.018 4 K CA -1.262 55.040 56.287 0.025 0.000 0.962 4 K CB 0.209 32.716 32.500 0.012 0.000 0.953 4 K HN 0.580 nan 8.250 nan 0.000 0.475 5 P HA -0.031 nan 4.420 nan 0.000 0.289 5 P C -0.932 176.425 177.300 0.095 0.000 1.299 5 P CA -0.533 62.613 63.100 0.077 0.000 0.766 5 P CB 0.453 32.203 31.700 0.082 0.000 1.226 6 Q N 1.055 120.910 119.800 0.091 0.000 2.263 6 Q HA 0.085 4.425 4.340 -0.000 0.000 0.289 6 Q C -1.866 174.189 176.000 0.092 0.000 1.061 6 Q CA -1.244 54.611 55.803 0.085 0.000 0.927 6 Q CB 0.080 28.858 28.738 0.067 0.000 1.154 6 Q HN 0.245 nan 8.270 nan 0.000 0.378 7 P HA 0.180 nan 4.420 nan 0.000 0.274 7 P C -0.748 176.539 177.300 -0.022 0.000 1.237 7 P CA 0.091 63.234 63.100 0.071 0.000 0.793 7 P CB 0.889 32.614 31.700 0.041 0.000 0.977 8 I N 0.796 121.349 120.570 -0.028 0.000 2.498 8 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 8 I C -0.178 175.883 176.117 -0.093 0.000 1.032 8 I CA -0.975 60.282 61.300 -0.072 0.000 1.073 8 I CB 2.149 40.167 38.000 0.029 0.000 1.251 8 I HN 0.307 nan 8.210 nan 0.000 0.426 9 A N 5.401 128.125 122.820 -0.159 0.000 2.431 9 A HA 0.836 5.156 4.320 -0.000 0.000 0.318 9 A C -0.365 177.240 177.584 0.035 0.000 1.330 9 A CA -0.446 51.553 52.037 -0.063 0.000 0.804 9 A CB 0.691 19.533 19.000 -0.263 0.000 1.135 9 A HN 0.737 nan 8.150 nan 0.000 0.483 10 A N 1.865 124.761 122.820 0.126 0.000 2.317 10 A HA 0.799 5.119 4.320 -0.000 0.000 0.327 10 A C 0.250 177.891 177.584 0.096 0.000 1.178 10 A CA 0.034 52.114 52.037 0.072 0.000 0.817 10 A CB 0.909 19.920 19.000 0.019 0.000 1.189 10 A HN 1.931 nan 8.150 nan 0.000 0.489 11 A N 2.630 125.386 122.820 -0.107 0.000 2.271 11 A HA 0.585 4.905 4.320 -0.000 0.000 0.317 11 A C -0.255 177.123 177.584 -0.342 0.000 1.245 11 A CA -0.627 51.197 52.037 -0.355 0.000 0.857 11 A CB 0.172 18.704 19.000 -0.780 0.000 1.175 11 A HN 0.744 nan 8.150 nan 0.000 0.512 12 N N 2.991 121.596 118.700 -0.157 0.000 2.609 12 N HA 0.172 4.912 4.740 -0.000 0.000 0.234 12 N C -0.021 175.504 175.510 0.024 0.000 1.001 12 N CA -0.710 52.267 53.050 -0.122 0.000 0.926 12 N CB 0.219 38.675 38.487 -0.051 0.000 1.130 12 N HN 0.671 nan 8.380 nan 0.000 0.510 13 W N 3.399 124.624 121.300 -0.126 0.000 2.825 13 W HA 0.120 4.780 4.660 -0.000 0.000 0.243 13 W C 1.032 177.494 176.519 -0.094 0.000 1.293 13 W CA -0.337 56.941 57.345 -0.112 0.000 1.403 13 W CB -0.754 28.649 29.460 -0.095 0.000 1.134 13 W HN 0.508 nan 8.180 nan 0.000 0.666 14 K N -1.044 119.398 120.400 0.070 0.000 2.128 14 K HA -0.354 3.966 4.320 -0.000 0.000 0.209 14 K C 0.377 176.990 176.600 0.022 0.000 1.577 14 K CA 1.329 57.605 56.287 -0.018 0.000 0.659 14 K CB -1.573 30.907 32.500 -0.033 0.000 0.684 14 K HN 0.044 nan 8.250 nan 0.000 0.906 15 C N 3.529 122.837 119.300 0.013 0.000 3.057 15 C HA 0.226 4.686 4.460 -0.000 0.000 0.563 15 C C -0.634 174.385 174.990 0.048 0.000 1.129 15 C CA -0.307 58.727 59.018 0.027 0.000 1.284 15 C CB -2.352 25.401 27.740 0.021 0.000 1.532 15 C HN 0.328 nan 8.230 nan 0.000 0.631 16 N N 1.084 119.830 118.700 0.077 0.000 2.329 16 N HA 0.728 5.468 4.740 -0.000 0.000 0.282 16 N C -0.522 175.018 175.510 0.050 0.000 1.198 16 N CA 0.142 53.218 53.050 0.042 0.000 0.790 16 N CB 2.191 40.672 38.487 -0.009 0.000 1.579 16 N HN 0.674 nan 8.380 nan 0.000 0.475 17 G N -0.126 108.654 108.800 -0.035 0.000 2.335 17 G HA2 0.306 4.266 3.960 -0.000 0.000 0.592 17 G HA3 0.306 4.266 3.960 -0.000 0.000 0.592 17 G C -1.461 173.326 174.900 -0.189 0.000 1.442 17 G CA -0.348 44.623 45.100 -0.214 0.000 0.976 17 G HN 0.938 nan 8.290 nan 0.000 0.652 18 S N -0.784 114.699 115.700 -0.362 0.000 2.567 18 S HA 0.648 5.118 4.470 -0.000 0.000 0.270 18 S C 0.587 175.045 174.600 -0.236 0.000 1.152 18 S CA 0.447 58.540 58.200 -0.179 0.000 0.835 18 S CB 1.901 65.049 63.200 -0.088 0.000 1.115 18 S HN 1.218 nan 8.310 nan 0.000 0.459 19 E N 1.436 121.575 120.200 -0.101 0.000 2.058 19 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 19 E C 1.890 178.437 176.600 -0.090 0.000 0.997 19 E CA 2.047 58.403 56.400 -0.075 0.000 0.801 19 E CB -0.288 29.411 29.700 -0.003 0.000 0.746 19 E HN 0.796 nan 8.360 nan 0.000 0.450 20 S N 0.477 116.133 115.700 -0.074 0.000 2.419 20 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 20 S C 2.048 176.587 174.600 -0.101 0.000 1.016 20 S CA 1.082 59.239 58.200 -0.071 0.000 0.974 20 S CB -0.349 62.819 63.200 -0.053 0.000 0.786 20 S HN 0.425 nan 8.310 nan 0.000 0.492 21 L N 0.298 121.435 121.223 -0.143 0.000 2.102 21 L HA 0.245 4.585 4.340 -0.000 0.000 0.202 21 L C 2.340 179.070 176.870 -0.234 0.000 1.076 21 L CA 0.876 55.606 54.840 -0.183 0.000 0.761 21 L CB -0.214 41.717 42.059 -0.213 0.000 0.921 21 L HN 0.283 nan 8.230 nan 0.000 0.444 22 L N -0.954 120.097 121.223 -0.285 0.000 2.141 22 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 22 L C 2.482 179.249 176.870 -0.171 0.000 1.094 22 L CA 0.550 55.201 54.840 -0.315 0.000 0.763 22 L CB -0.541 41.313 42.059 -0.342 0.000 0.908 22 L HN 0.123 nan 8.230 nan 0.000 0.437 23 V N 0.574 120.419 119.914 -0.115 0.000 2.252 23 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 23 V C -0.083 175.972 176.094 -0.065 0.000 1.056 23 V CA 2.303 64.563 62.300 -0.066 0.000 1.022 23 V CB -1.537 30.257 31.823 -0.049 0.000 0.641 23 V HN 0.354 nan 8.190 nan 0.000 0.445 24 P HA -0.115 nan 4.420 nan 0.000 0.217 24 P C 1.979 179.240 177.300 -0.065 0.000 1.151 24 P CA 1.206 64.268 63.100 -0.063 0.000 0.828 24 P CB -0.026 31.635 31.700 -0.065 0.000 0.788 25 L N -0.857 120.306 121.223 -0.100 0.000 2.046 25 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 25 L C 2.132 178.981 176.870 -0.035 0.000 1.077 25 L CA 1.688 56.471 54.840 -0.094 0.000 0.747 25 L CB -0.552 41.374 42.059 -0.222 0.000 0.896 25 L HN -0.127 nan 8.230 nan 0.000 0.432 26 I N -0.211 120.338 120.570 -0.035 0.000 2.315 26 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 26 I C 2.442 178.533 176.117 -0.044 0.000 1.117 26 I CA 0.966 62.264 61.300 -0.003 0.000 1.404 26 I CB -0.266 37.747 38.000 0.022 0.000 1.071 26 I HN 0.330 nan 8.210 nan 0.000 0.419 27 E N 0.898 121.074 120.200 -0.041 0.000 2.150 27 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 27 E C 2.037 178.609 176.600 -0.047 0.000 0.985 27 E CA 1.573 57.946 56.400 -0.045 0.000 0.814 27 E CB -0.255 29.423 29.700 -0.037 0.000 0.752 27 E HN 0.314 nan 8.360 nan 0.000 0.466 28 T N 0.629 115.164 114.554 -0.031 0.000 2.777 28 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 28 T C 1.527 176.213 174.700 -0.023 0.000 1.040 28 T CA 0.984 63.076 62.100 -0.014 0.000 1.141 28 T CB -0.147 68.733 68.868 0.019 0.000 0.868 28 T HN 0.066 nan 8.240 nan 0.000 0.444 29 L N 1.996 123.193 121.223 -0.044 0.000 2.046 29 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 29 L C 2.277 178.999 176.870 -0.246 0.000 1.077 29 L CA 1.421 56.165 54.840 -0.159 0.000 0.747 29 L CB -0.954 40.905 42.059 -0.334 0.000 0.896 29 L HN 0.211 nan 8.230 nan 0.000 0.432 30 N N -0.245 118.343 118.700 -0.187 0.000 2.166 30 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 30 N C 1.725 177.171 175.510 -0.106 0.000 1.019 30 N CA 1.409 54.371 53.050 -0.146 0.000 0.856 30 N CB -0.198 38.231 38.487 -0.098 0.000 0.993 30 N HN 0.362 nan 8.380 nan 0.000 0.426 31 A N 0.217 122.981 122.820 -0.093 0.000 2.169 31 A HA 0.387 4.707 4.320 -0.000 0.000 0.212 31 A C 1.018 178.525 177.584 -0.128 0.000 1.153 31 A CA 0.182 52.167 52.037 -0.088 0.000 0.756 31 A CB -0.174 18.787 19.000 -0.065 0.000 0.813 31 A HN 0.252 nan 8.150 nan 0.000 0.471 32 A N 0.743 123.468 122.820 -0.159 0.000 2.401 32 A HA 0.536 4.856 4.320 -0.000 0.000 0.259 32 A C 0.542 177.817 177.584 -0.515 0.000 1.103 32 A CA 0.489 52.338 52.037 -0.313 0.000 0.789 32 A CB -0.171 18.695 19.000 -0.223 0.000 1.035 32 A HN 0.693 nan 8.150 nan 0.000 0.491 33 T N -0.619 113.525 114.554 -0.683 0.000 2.893 33 T HA 0.778 5.128 4.350 -0.000 0.000 0.291 33 T C -0.829 173.362 174.700 -0.849 0.000 1.028 33 T CA -0.508 61.239 62.100 -0.589 0.000 0.995 33 T CB 0.949 69.666 68.868 -0.251 0.000 1.051 33 T HN 0.322 nan 8.240 nan 0.000 0.470 34 F N 0.695 120.641 119.950 -0.006 0.000 2.556 34 F HA 0.438 4.965 4.527 -0.000 0.000 0.314 34 F C 0.451 176.243 175.800 -0.013 0.000 1.106 34 F CA -1.366 56.621 58.000 -0.022 0.000 0.911 34 F CB 2.025 40.928 39.000 -0.163 0.000 1.190 34 F HN 0.528 nan 8.300 nan 0.000 0.448 35 D N -0.138 120.407 120.400 0.242 0.000 2.339 35 D HA -0.010 4.630 4.640 -0.000 0.000 0.217 35 D C 0.342 176.762 176.300 0.200 0.000 1.050 35 D CA 0.614 54.715 54.000 0.167 0.000 0.856 35 D CB -0.071 40.809 40.800 0.133 0.000 0.922 35 D HN 0.512 nan 8.370 nan 0.000 0.518 36 H N -1.066 118.056 119.070 0.087 0.000 2.771 36 H HA 0.435 4.991 4.556 -0.000 0.000 0.367 36 H C -0.859 174.485 175.328 0.027 0.000 1.172 36 H CA -0.821 55.252 56.048 0.042 0.000 1.186 36 H CB 1.153 30.923 29.762 0.014 0.000 1.790 36 H HN -0.306 nan 8.280 nan 0.000 0.556 37 D N 1.042 121.451 120.400 0.016 0.000 2.339 37 D HA 0.318 4.958 4.640 -0.000 0.000 0.256 37 D C -0.820 175.400 176.300 -0.132 0.000 1.214 37 D CA 0.017 53.983 54.000 -0.057 0.000 0.877 37 D CB 0.292 41.103 40.800 0.018 0.000 1.111 37 D HN 0.440 nan 8.370 nan 0.000 0.478 38 V N 3.736 123.499 119.914 -0.251 0.000 2.891 38 V HA 0.345 4.465 4.120 -0.000 0.000 0.304 38 V C -1.694 174.224 176.094 -0.293 0.000 1.171 38 V CA -0.798 61.326 62.300 -0.293 0.000 0.943 38 V CB 2.108 33.606 31.823 -0.540 0.000 1.037 38 V HN 0.547 nan 8.190 nan 0.000 0.427 39 Q N 5.180 124.830 119.800 -0.251 0.000 2.349 39 Q HA 0.518 4.858 4.340 -0.000 0.000 0.254 39 Q C -0.838 174.881 176.000 -0.469 0.000 0.980 39 Q CA 0.001 55.618 55.803 -0.310 0.000 0.924 39 Q CB 0.758 29.374 28.738 -0.204 0.000 1.209 39 Q HN 0.904 nan 8.270 nan 0.000 0.445 40 C N 3.374 122.278 119.300 -0.660 0.000 2.401 40 C HA 0.827 5.287 4.460 -0.000 0.000 0.365 40 C C -0.365 174.178 174.990 -0.744 0.000 1.250 40 C CA -0.704 57.779 59.018 -0.892 0.000 2.131 40 C CB 0.618 27.228 27.740 -1.883 0.000 2.445 40 C HN 0.682 nan 8.230 nan 0.000 0.550 41 V N 3.106 122.736 119.914 -0.473 0.000 2.841 41 V HA 0.699 4.819 4.120 -0.000 0.000 0.310 41 V C -0.548 175.441 176.094 -0.174 0.000 1.090 41 V CA -0.483 61.587 62.300 -0.382 0.000 0.930 41 V CB 1.949 33.470 31.823 -0.503 0.000 1.014 41 V HN 0.788 nan 8.190 nan 0.000 0.425 42 V N 0.965 120.752 119.914 -0.212 0.000 2.577 42 V HA 0.998 5.118 4.120 -0.000 0.000 0.303 42 V C -0.132 175.614 176.094 -0.581 0.000 1.042 42 V CA -0.712 61.301 62.300 -0.478 0.000 0.872 42 V CB 1.678 33.227 31.823 -0.457 0.000 0.998 42 V HN 1.226 nan 8.190 nan 0.000 0.423 43 A N 6.109 128.488 122.820 -0.735 0.000 2.508 43 A HA 0.931 5.251 4.320 -0.000 0.000 0.336 43 A C -2.753 174.519 177.584 -0.520 0.000 1.360 43 A CA -1.669 50.082 52.037 -0.476 0.000 0.841 43 A CB 0.681 19.520 19.000 -0.268 0.000 1.136 43 A HN 0.727 nan 8.150 nan 0.000 0.489 44 P HA 0.376 nan 4.420 nan 0.000 0.279 44 P C 0.628 177.926 177.300 -0.002 0.000 1.276 44 P CA -0.258 62.862 63.100 0.033 0.000 0.801 44 P CB 0.597 32.421 31.700 0.208 0.000 1.127 45 T N -2.264 112.357 114.554 0.112 0.000 2.802 45 T HA 0.115 4.465 4.350 -0.000 0.000 0.305 45 T C 0.936 175.555 174.700 -0.135 0.000 1.053 45 T CA 0.072 62.100 62.100 -0.120 0.000 1.058 45 T CB -0.354 68.468 68.868 -0.077 0.000 0.988 45 T HN 0.071 nan 8.240 nan 0.000 0.539 46 F N 0.428 120.339 119.950 -0.065 0.000 2.120 46 F HA 0.003 4.529 4.527 -0.000 0.000 0.300 46 F C 2.252 177.970 175.800 -0.136 0.000 1.095 46 F CA 0.907 58.851 58.000 -0.094 0.000 1.249 46 F CB -1.169 37.770 39.000 -0.101 0.000 0.995 46 F HN 0.417 nan 8.300 nan 0.000 0.480 47 L N -0.480 120.732 121.223 -0.018 0.000 2.187 47 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 47 L C 1.856 178.631 176.870 -0.158 0.000 1.100 47 L CA 2.040 56.782 54.840 -0.164 0.000 0.765 47 L CB -0.757 41.109 42.059 -0.321 0.000 0.904 47 L HN 0.255 nan 8.230 nan 0.000 0.437 48 H N -2.312 116.805 119.070 0.079 0.000 2.551 48 H HA 0.184 4.740 4.556 -0.000 0.000 0.271 48 H C 2.088 177.484 175.328 0.114 0.000 0.984 48 H CA 0.064 56.174 56.048 0.104 0.000 1.164 48 H CB 0.318 30.171 29.762 0.152 0.000 1.437 48 H HN 0.285 nan 8.280 nan 0.000 0.550 49 I N 1.273 121.937 120.570 0.157 0.000 2.226 49 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 49 I C -0.708 175.509 176.117 0.166 0.000 1.100 49 I CA 0.921 62.298 61.300 0.129 0.000 1.374 49 I CB -0.815 37.227 38.000 0.070 0.000 1.057 49 I HN 0.206 nan 8.210 nan 0.000 0.413 50 P HA -0.214 nan 4.420 nan 0.000 0.214 50 P C 1.905 179.329 177.300 0.207 0.000 1.163 50 P CA 1.735 64.972 63.100 0.229 0.000 0.883 50 P CB -0.161 31.626 31.700 0.145 0.000 0.788 51 M N -2.695 117.007 119.600 0.171 0.000 2.229 51 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 51 M C 1.558 177.942 176.300 0.140 0.000 1.063 51 M CA 2.209 57.594 55.300 0.142 0.000 1.114 51 M CB -1.718 30.961 32.600 0.132 0.000 1.387 51 M HN -0.231 nan 8.290 nan 0.000 0.420 52 T N 1.186 115.845 114.554 0.175 0.000 2.737 52 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 52 T C 1.807 176.584 174.700 0.127 0.000 1.038 52 T CA 1.953 64.153 62.100 0.167 0.000 1.144 52 T CB -0.222 68.764 68.868 0.197 0.000 0.866 52 T HN 0.503 nan 8.240 nan 0.000 0.434 53 K N 1.072 121.563 120.400 0.152 0.000 2.147 53 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 53 K C 2.293 178.948 176.600 0.091 0.000 1.049 53 K CA 1.075 57.441 56.287 0.132 0.000 0.936 53 K CB -0.225 32.395 32.500 0.200 0.000 0.722 53 K HN 0.285 nan 8.250 nan 0.000 0.446 54 A N 0.853 123.732 122.820 0.099 0.000 2.016 54 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 54 A C 1.852 179.464 177.584 0.046 0.000 1.162 54 A CA 0.848 52.924 52.037 0.066 0.000 0.662 54 A CB -0.124 18.922 19.000 0.075 0.000 0.812 54 A HN 0.286 nan 8.150 nan 0.000 0.450 55 R N -1.701 118.829 120.500 0.050 0.000 2.146 55 R HA 0.227 4.567 4.340 -0.000 0.000 0.206 55 R C -0.021 176.286 176.300 0.010 0.000 1.049 55 R CA -0.303 55.814 56.100 0.028 0.000 1.029 55 R CB -0.331 29.987 30.300 0.030 0.000 0.949 55 R HN 0.381 nan 8.270 nan 0.000 0.471 56 L N 2.573 123.806 121.223 0.017 0.000 2.534 56 L HA -0.014 4.326 4.340 -0.000 0.000 0.271 56 L C 0.870 177.729 176.870 -0.018 0.000 1.178 56 L CA 1.058 55.886 54.840 -0.021 0.000 0.907 56 L CB 1.142 43.195 42.059 -0.010 0.000 1.164 56 L HN 0.220 nan 8.230 nan 0.000 0.482 57 T N -0.148 114.381 114.554 -0.042 0.000 2.975 57 T HA 0.148 4.497 4.350 -0.000 0.000 0.261 57 T C 0.814 175.509 174.700 -0.009 0.000 0.984 57 T CA -0.348 61.741 62.100 -0.018 0.000 0.911 57 T CB -0.332 68.524 68.868 -0.020 0.000 1.127 57 T HN 0.503 nan 8.240 nan 0.000 0.514 58 N N 4.084 122.759 118.700 -0.041 0.000 2.429 58 N HA 0.074 4.814 4.740 -0.000 0.000 0.271 58 N C -1.273 174.327 175.510 0.149 0.000 1.272 58 N CA -1.245 51.826 53.050 0.034 0.000 0.921 58 N CB 1.482 39.946 38.487 -0.039 0.000 1.128 58 N HN 0.183 nan 8.380 nan 0.000 0.481 59 P HA -0.130 nan 4.420 nan 0.000 0.221 59 P C 0.307 177.673 177.300 0.111 0.000 1.145 59 P CA 1.217 64.374 63.100 0.095 0.000 0.795 59 P CB 0.351 32.085 31.700 0.057 0.000 0.775 60 K N -1.433 119.076 120.400 0.182 0.000 2.487 60 K HA 0.114 4.434 4.320 -0.000 0.000 0.192 60 K C 0.132 176.704 176.600 -0.048 0.000 1.027 60 K CA 0.132 56.461 56.287 0.070 0.000 1.054 60 K CB -0.103 32.447 32.500 0.083 0.000 0.824 60 K HN 0.166 nan 8.250 nan 0.000 0.510 61 F N 0.934 120.850 119.950 -0.056 0.000 2.480 61 F HA 0.305 4.832 4.527 -0.000 0.000 0.329 61 F C 0.461 176.166 175.800 -0.159 0.000 1.091 61 F CA -0.758 57.180 58.000 -0.103 0.000 0.972 61 F CB 1.456 40.439 39.000 -0.028 0.000 1.150 61 F HN -0.229 nan 8.300 nan 0.000 0.467 62 Q N 2.656 122.365 119.800 -0.152 0.000 2.413 62 Q HA 0.560 4.900 4.340 -0.000 0.000 0.276 62 Q C -0.907 174.980 176.000 -0.189 0.000 1.099 62 Q CA -0.741 54.919 55.803 -0.239 0.000 0.814 62 Q CB 3.405 31.752 28.738 -0.651 0.000 1.379 62 Q HN 0.600 nan 8.270 nan 0.000 0.436 63 I N 1.076 121.610 120.570 -0.060 0.000 2.359 63 I HA 0.589 4.759 4.170 -0.000 0.000 0.294 63 I C -0.228 175.926 176.117 0.063 0.000 0.987 63 I CA -0.635 60.653 61.300 -0.021 0.000 1.225 63 I CB 1.692 39.719 38.000 0.045 0.000 1.366 63 I HN 0.513 nan 8.210 nan 0.000 0.466 64 A N 4.748 127.582 122.820 0.024 0.000 2.380 64 A HA 0.899 5.219 4.320 -0.000 0.000 0.315 64 A C -0.496 177.128 177.584 0.067 0.000 1.101 64 A CA -0.601 51.526 52.037 0.149 0.000 0.771 64 A CB 1.533 20.638 19.000 0.175 0.000 1.287 64 A HN 0.765 nan 8.150 nan 0.000 0.436 65 A N 0.223 123.126 122.820 0.137 0.000 2.302 65 A HA 0.535 4.855 4.320 -0.000 0.000 0.285 65 A C 0.503 178.058 177.584 -0.047 0.000 1.105 65 A CA -0.374 51.695 52.037 0.054 0.000 0.816 65 A CB 0.382 19.530 19.000 0.245 0.000 1.067 65 A HN 0.876 nan 8.150 nan 0.000 0.489 66 Q N -0.299 119.362 119.800 -0.232 0.000 2.451 66 Q HA 0.059 4.399 4.340 -0.000 0.000 0.206 66 Q C -0.049 175.878 176.000 -0.123 0.000 0.947 66 Q CA 0.659 56.341 55.803 -0.202 0.000 0.937 66 Q CB 0.122 28.681 28.738 -0.297 0.000 1.025 66 Q HN 0.762 nan 8.270 nan 0.000 0.511 67 N N -1.302 117.360 118.700 -0.064 0.000 3.501 67 N HA 0.514 5.254 4.740 -0.000 0.000 0.235 67 N C -2.220 173.417 175.510 0.211 0.000 1.442 67 N CA 0.050 53.135 53.050 0.058 0.000 0.872 67 N CB 0.882 39.404 38.487 0.058 0.000 1.414 67 N HN -0.041 nan 8.380 nan 0.000 0.485 68 A N 0.070 122.955 122.820 0.107 0.000 2.569 68 A HA 0.580 4.900 4.320 -0.000 0.000 0.292 68 A C -1.498 176.048 177.584 -0.063 0.000 1.032 68 A CA -0.522 51.537 52.037 0.037 0.000 0.669 68 A CB 0.114 19.084 19.000 -0.050 0.000 1.290 68 A HN 0.894 nan 8.150 nan 0.000 0.422 69 I N -1.363 119.140 120.570 -0.112 0.000 2.707 69 I HA 0.712 4.882 4.170 -0.000 0.000 0.309 69 I C 1.311 177.319 176.117 -0.182 0.000 1.001 69 I CA -0.083 61.114 61.300 -0.171 0.000 1.129 69 I CB 1.946 39.796 38.000 -0.249 0.000 1.308 69 I HN 0.811 nan 8.210 nan 0.000 0.466 70 T N -0.204 114.232 114.554 -0.198 0.000 2.915 70 T HA -0.017 4.333 4.350 -0.000 0.000 0.269 70 T C 0.865 175.493 174.700 -0.120 0.000 1.071 70 T CA 0.744 62.748 62.100 -0.159 0.000 1.132 70 T CB -0.106 68.677 68.868 -0.141 0.000 0.878 70 T HN 0.758 nan 8.240 nan 0.000 0.479 71 R N 0.319 120.734 120.500 -0.143 0.000 2.673 71 R HA 0.536 4.876 4.340 -0.000 0.000 0.281 71 R C -1.216 175.147 176.300 0.106 0.000 0.991 71 R CA -0.525 55.564 56.100 -0.018 0.000 0.896 71 R CB 2.045 32.361 30.300 0.026 0.000 1.201 71 R HN 0.130 nan 8.270 nan 0.000 0.457 72 S N 0.707 116.489 115.700 0.137 0.000 2.592 72 S HA 0.728 5.198 4.470 -0.000 0.000 0.271 72 S C 0.144 174.889 174.600 0.242 0.000 1.326 72 S CA 0.494 58.792 58.200 0.164 0.000 1.024 72 S CB 1.528 64.774 63.200 0.077 0.000 0.921 72 S HN 0.891 nan 8.310 nan 0.000 0.527 73 G N 0.239 109.126 108.800 0.145 0.000 2.373 73 G HA2 0.378 4.338 3.960 -0.000 0.000 0.250 73 G HA3 0.378 4.338 3.960 -0.000 0.000 0.250 73 G C -0.988 173.629 174.900 -0.472 0.000 1.304 73 G CA -0.337 44.676 45.100 -0.146 0.000 0.948 73 G HN 0.961 nan 8.290 nan 0.000 0.474 74 A N -0.016 122.284 122.820 -0.867 0.000 3.048 74 A HA 0.622 4.941 4.320 -0.000 0.000 0.264 74 A C -0.600 176.400 177.584 -0.973 0.000 1.796 74 A CA 0.169 51.774 52.037 -0.721 0.000 1.445 74 A CB -1.343 17.358 19.000 -0.500 0.000 1.074 74 A HN 0.927 nan 8.150 nan 0.000 0.621 75 F N 0.177 120.105 119.950 -0.036 0.000 2.584 75 F HA 0.202 4.729 4.527 -0.000 0.000 0.328 75 F C 0.683 176.454 175.800 -0.049 0.000 1.407 75 F CA -0.879 57.097 58.000 -0.040 0.000 1.145 75 F CB 0.092 39.066 39.000 -0.044 0.000 1.440 75 F HN 0.116 nan 8.300 nan 0.000 0.580 76 T N 1.102 115.676 114.554 0.034 0.000 2.849 76 T HA 0.305 4.655 4.350 -0.000 0.000 0.289 76 T C 1.268 175.978 174.700 0.016 0.000 1.010 76 T CA 1.799 63.902 62.100 0.005 0.000 1.161 76 T CB 0.366 69.226 68.868 -0.014 0.000 0.989 76 T HN 1.007 nan 8.240 nan 0.000 0.523 77 G N 2.822 111.614 108.800 -0.012 0.000 2.241 77 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 77 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 77 G C 0.057 174.929 174.900 -0.047 0.000 0.998 77 G CA -0.201 44.884 45.100 -0.026 0.000 0.621 77 G HN 0.635 nan 8.290 nan 0.000 0.519 78 E N -0.304 119.874 120.200 -0.036 0.000 2.254 78 E HA 0.683 5.033 4.350 -0.000 0.000 0.261 78 E C -0.304 176.177 176.600 -0.199 0.000 1.051 78 E CA -0.620 55.730 56.400 -0.083 0.000 0.902 78 E CB 2.192 31.880 29.700 -0.020 0.000 1.168 78 E HN 0.267 nan 8.360 nan 0.000 0.423 79 V N 1.503 121.216 119.914 -0.336 0.000 2.483 79 V HA 0.196 4.316 4.120 -0.000 0.000 0.297 79 V C 0.147 176.098 176.094 -0.237 0.000 1.027 79 V CA -0.672 61.360 62.300 -0.446 0.000 0.855 79 V CB 1.675 32.829 31.823 -1.115 0.000 0.995 79 V HN 0.761 nan 8.190 nan 0.000 0.424 80 S N 4.935 120.556 115.700 -0.132 0.000 2.669 80 S HA 0.527 4.997 4.470 -0.000 0.000 0.270 80 S C 1.054 175.620 174.600 -0.057 0.000 1.225 80 S CA -0.645 57.506 58.200 -0.081 0.000 0.991 80 S CB 1.071 64.256 63.200 -0.025 0.000 0.987 80 S HN 0.494 nan 8.310 nan 0.000 0.552 81 L N 0.307 121.475 121.223 -0.091 0.000 2.046 81 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 81 L C 3.026 179.980 176.870 0.141 0.000 1.077 81 L CA 1.521 56.289 54.840 -0.118 0.000 0.747 81 L CB -0.671 41.191 42.059 -0.329 0.000 0.896 81 L HN 0.776 nan 8.230 nan 0.000 0.432 82 Q N 0.832 120.689 119.800 0.095 0.000 2.096 82 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 82 Q C 2.047 178.126 176.000 0.131 0.000 0.982 82 Q CA 1.856 57.735 55.803 0.127 0.000 0.850 82 Q CB -0.342 28.442 28.738 0.076 0.000 0.901 82 Q HN 0.487 nan 8.270 nan 0.000 0.422 83 I N -0.303 120.320 120.570 0.088 0.000 2.208 83 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 83 I C 2.045 178.247 176.117 0.142 0.000 1.097 83 I CA 0.984 62.331 61.300 0.077 0.000 1.363 83 I CB -0.236 37.763 38.000 -0.002 0.000 1.051 83 I HN 0.238 nan 8.210 nan 0.000 0.413 84 L N 0.393 121.729 121.223 0.189 0.000 2.056 84 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 84 L C 2.611 179.669 176.870 0.314 0.000 1.078 84 L CA 1.322 56.337 54.840 0.292 0.000 0.749 84 L CB -0.538 41.757 42.059 0.395 0.000 0.901 84 L HN 0.178 nan 8.230 nan 0.000 0.433 85 K N 0.165 120.763 120.400 0.331 0.000 2.032 85 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 85 K C 1.714 178.369 176.600 0.093 0.000 1.048 85 K CA 1.873 58.238 56.287 0.129 0.000 0.927 85 K CB -0.029 32.565 32.500 0.156 0.000 0.712 85 K HN 0.190 nan 8.250 nan 0.000 0.441 86 D N -0.480 119.995 120.400 0.126 0.000 2.182 86 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 86 D C 1.325 177.688 176.300 0.105 0.000 0.986 86 D CA 0.980 55.037 54.000 0.096 0.000 0.847 86 D CB -0.079 40.781 40.800 0.100 0.000 0.942 86 D HN 0.329 nan 8.370 nan 0.000 0.467 87 Y N -0.027 120.301 120.300 0.048 0.000 2.529 87 Y HA 0.200 4.750 4.550 -0.000 0.000 0.290 87 Y C 1.381 177.306 175.900 0.042 0.000 1.177 87 Y CA 0.793 58.921 58.100 0.048 0.000 1.305 87 Y CB 0.419 38.918 38.460 0.065 0.000 1.047 87 Y HN 0.059 nan 8.280 nan 0.000 0.522 88 G N 0.648 109.482 108.800 0.057 0.000 2.132 88 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.234 88 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.234 88 G C -0.296 174.643 174.900 0.065 0.000 0.989 88 G CA 0.100 45.203 45.100 0.004 0.000 0.676 88 G HN 0.142 nan 8.290 nan 0.000 0.522 89 I N 2.034 122.684 120.570 0.134 0.000 2.315 89 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 89 I C 1.330 177.425 176.117 -0.037 0.000 1.006 89 I CA 0.237 61.636 61.300 0.164 0.000 1.265 89 I CB 1.152 39.331 38.000 0.298 0.000 1.387 89 I HN 0.321 nan 8.210 nan 0.000 0.475 90 S N 3.389 119.080 115.700 -0.015 0.000 2.603 90 S HA 0.221 4.690 4.470 -0.000 0.000 0.232 90 S C -0.420 174.194 174.600 0.022 0.000 1.016 90 S CA -0.494 57.533 58.200 -0.289 0.000 0.976 90 S CB 0.061 63.176 63.200 -0.140 0.000 0.921 90 S HN 0.515 nan 8.310 nan 0.000 0.516 91 W N 0.535 121.925 121.300 0.150 0.000 2.761 91 W HA 0.762 5.422 4.660 -0.000 0.000 0.340 91 W C -0.797 175.899 176.519 0.296 0.000 1.072 91 W CA -0.797 56.687 57.345 0.232 0.000 1.215 91 W CB 1.962 31.479 29.460 0.094 0.000 1.420 91 W HN -0.016 nan 8.180 nan 0.000 0.519 92 V N 3.313 123.476 119.914 0.414 0.000 3.000 92 V HA 0.613 4.733 4.120 -0.000 0.000 0.300 92 V C -1.759 174.416 176.094 0.135 0.000 1.251 92 V CA -0.918 61.519 62.300 0.228 0.000 0.972 92 V CB 2.108 33.980 31.823 0.083 0.000 1.065 92 V HN 0.238 nan 8.190 nan 0.000 0.431 93 V N 7.285 127.251 119.914 0.087 0.000 2.407 93 V HA 0.586 4.706 4.120 -0.000 0.000 0.278 93 V C -0.166 175.944 176.094 0.027 0.000 1.037 93 V CA -0.322 62.016 62.300 0.063 0.000 0.900 93 V CB 1.277 33.133 31.823 0.055 0.000 0.983 93 V HN 0.697 nan 8.190 nan 0.000 0.459 94 L N 3.402 124.631 121.223 0.011 0.000 2.401 94 L HA 0.748 5.088 4.340 -0.000 0.000 0.266 94 L C 0.881 177.746 176.870 -0.008 0.000 0.991 94 L CA -0.399 54.434 54.840 -0.011 0.000 0.818 94 L CB 2.055 44.079 42.059 -0.058 0.000 1.321 94 L HN 0.827 nan 8.230 nan 0.000 0.413 95 G N 0.258 109.059 108.800 0.002 0.000 2.147 95 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 95 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 95 G C 0.284 175.175 174.900 -0.014 0.000 1.005 95 G CA 0.014 45.106 45.100 -0.014 0.000 0.713 95 G HN 0.797 nan 8.290 nan 0.000 0.515 96 H N 0.935 119.975 119.070 -0.051 0.000 3.038 96 H HA 0.214 4.770 4.556 -0.000 0.000 0.338 96 H C 1.845 177.112 175.328 -0.101 0.000 1.041 96 H CA 1.158 57.165 56.048 -0.069 0.000 1.394 96 H CB 1.038 30.771 29.762 -0.048 0.000 1.357 96 H HN 0.258 nan 8.280 nan 0.000 0.600 97 S N 3.273 118.711 115.700 -0.438 0.000 2.392 97 S HA -0.215 4.255 4.470 -0.000 0.000 0.232 97 S C 1.665 176.147 174.600 -0.196 0.000 1.041 97 S CA 1.976 60.005 58.200 -0.284 0.000 1.026 97 S CB -0.046 62.935 63.200 -0.366 0.000 0.845 97 S HN 0.785 nan 8.310 nan 0.000 0.465 98 E N 0.124 120.356 120.200 0.054 0.000 2.153 98 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 98 E C 2.532 178.965 176.600 -0.278 0.000 0.988 98 E CA 0.974 57.230 56.400 -0.241 0.000 0.811 98 E CB -0.034 29.710 29.700 0.073 0.000 0.746 98 E HN 0.514 nan 8.360 nan 0.000 0.466 99 R N 0.127 120.638 120.500 0.019 0.000 2.127 99 R HA 0.069 4.409 4.340 -0.000 0.000 0.217 99 R C 2.219 178.510 176.300 -0.015 0.000 1.074 99 R CA 0.527 56.699 56.100 0.120 0.000 0.991 99 R CB -0.034 30.387 30.300 0.201 0.000 0.895 99 R HN 0.065 nan 8.270 nan 0.000 0.450 100 R N 0.187 120.638 120.500 -0.082 0.000 2.092 100 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 100 R C 1.808 178.019 176.300 -0.147 0.000 1.119 100 R CA 0.941 56.985 56.100 -0.093 0.000 0.970 100 R CB -0.083 30.154 30.300 -0.104 0.000 0.864 100 R HN 0.039 nan 8.270 nan 0.000 0.440 101 L N -1.294 119.757 121.223 -0.287 0.000 2.168 101 L HA -0.036 4.304 4.340 -0.000 0.000 0.203 101 L C 1.648 178.348 176.870 -0.284 0.000 1.078 101 L CA 1.618 56.252 54.840 -0.343 0.000 0.780 101 L CB -0.487 41.248 42.059 -0.540 0.000 0.939 101 L HN 0.097 nan 8.230 nan 0.000 0.451 102 Y N -2.833 117.242 120.300 -0.374 0.000 2.503 102 Y HA 0.103 4.653 4.550 -0.000 0.000 0.277 102 Y C 0.813 176.357 175.900 -0.593 0.000 1.102 102 Y CA -0.519 57.212 58.100 -0.614 0.000 1.261 102 Y CB -0.478 37.323 38.460 -1.099 0.000 1.096 102 Y HN 0.062 nan 8.280 nan 0.000 0.546 103 Y N -0.335 120.050 120.300 0.141 0.000 2.722 103 Y HA 0.538 5.088 4.550 -0.000 0.000 0.314 103 Y C 1.472 177.398 175.900 0.042 0.000 1.008 103 Y CA -1.436 56.717 58.100 0.087 0.000 1.294 103 Y CB 0.290 38.800 38.460 0.084 0.000 1.231 103 Y HN 0.189 nan 8.280 nan 0.000 0.558 104 G N 0.680 109.542 108.800 0.103 0.000 2.361 104 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.294 104 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.294 104 G C 0.021 174.945 174.900 0.041 0.000 1.004 104 G CA 0.166 45.302 45.100 0.060 0.000 0.870 104 G HN 0.538 nan 8.290 nan 0.000 0.510 105 E N 1.600 121.821 120.200 0.035 0.000 1.941 105 E HA 0.279 4.629 4.350 -0.000 0.000 0.275 105 E C 1.279 177.872 176.600 -0.013 0.000 1.113 105 E CA 0.313 56.721 56.400 0.013 0.000 0.878 105 E CB 0.278 29.992 29.700 0.023 0.000 1.070 105 E HN 0.553 nan 8.360 nan 0.000 0.399 106 T N 0.371 114.916 114.554 -0.014 0.000 2.726 106 T HA 0.061 4.411 4.350 -0.000 0.000 0.294 106 T C 1.208 175.890 174.700 -0.029 0.000 1.013 106 T CA -0.690 61.397 62.100 -0.021 0.000 0.996 106 T CB 0.758 69.617 68.868 -0.016 0.000 1.016 106 T HN 0.178 nan 8.240 nan 0.000 0.529 107 N N 0.482 119.162 118.700 -0.032 0.000 2.149 107 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 107 N C 1.763 177.252 175.510 -0.035 0.000 1.019 107 N CA 1.473 54.499 53.050 -0.039 0.000 0.857 107 N CB -0.573 37.889 38.487 -0.040 0.000 0.997 107 N HN 0.842 nan 8.380 nan 0.000 0.426 108 E N 1.031 121.214 120.200 -0.028 0.000 2.072 108 E HA 0.014 4.363 4.350 -0.000 0.000 0.191 108 E C 2.006 178.585 176.600 -0.034 0.000 0.985 108 E CA 0.714 57.099 56.400 -0.026 0.000 0.801 108 E CB -0.258 29.431 29.700 -0.018 0.000 0.750 108 E HN 0.306 nan 8.360 nan 0.000 0.452 109 I N -0.218 120.332 120.570 -0.034 0.000 2.226 109 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 109 I C 2.166 178.252 176.117 -0.052 0.000 1.100 109 I CA 0.865 62.140 61.300 -0.043 0.000 1.374 109 I CB -0.199 37.781 38.000 -0.034 0.000 1.057 109 I HN 0.076 nan 8.210 nan 0.000 0.413 110 V N 1.037 120.923 119.914 -0.047 0.000 2.295 110 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 110 V C 2.718 178.771 176.094 -0.069 0.000 1.049 110 V CA 2.030 64.297 62.300 -0.055 0.000 1.024 110 V CB -1.086 30.706 31.823 -0.052 0.000 0.648 110 V HN 0.511 nan 8.190 nan 0.000 0.447 111 A N -0.205 122.579 122.820 -0.061 0.000 1.908 111 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 111 A C 2.164 179.705 177.584 -0.070 0.000 1.181 111 A CA 2.013 54.012 52.037 -0.062 0.000 0.627 111 A CB -0.484 18.492 19.000 -0.040 0.000 0.818 111 A HN 0.664 nan 8.150 nan 0.000 0.445 112 E N -0.070 120.091 120.200 -0.065 0.000 2.077 112 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 112 E C 2.062 178.605 176.600 -0.095 0.000 0.989 112 E CA 1.340 57.697 56.400 -0.072 0.000 0.800 112 E CB -0.191 29.468 29.700 -0.069 0.000 0.746 112 E HN 0.597 nan 8.360 nan 0.000 0.452 113 K N 0.626 120.965 120.400 -0.103 0.000 2.026 113 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 113 K C 2.276 178.787 176.600 -0.148 0.000 1.048 113 K CA 1.336 57.546 56.287 -0.128 0.000 0.929 113 K CB -0.209 32.223 32.500 -0.113 0.000 0.713 113 K HN -0.015 nan 8.250 nan 0.000 0.439 114 V N 1.494 121.326 119.914 -0.136 0.000 2.343 114 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 114 V C 2.394 178.391 176.094 -0.162 0.000 1.051 114 V CA 2.035 64.239 62.300 -0.159 0.000 1.036 114 V CB -0.767 30.959 31.823 -0.161 0.000 0.654 114 V HN 0.371 nan 8.190 nan 0.000 0.451 115 A N -0.269 122.473 122.820 -0.131 0.000 1.877 115 A HA -0.305 4.015 4.320 -0.000 0.000 0.216 115 A C 2.203 179.727 177.584 -0.101 0.000 1.186 115 A CA 2.252 54.223 52.037 -0.111 0.000 0.620 115 A CB -0.585 18.368 19.000 -0.078 0.000 0.822 115 A HN 0.530 nan 8.150 nan 0.000 0.443 116 Q N -0.189 119.549 119.800 -0.104 0.000 2.119 116 Q HA 0.031 4.371 4.340 -0.000 0.000 0.201 116 Q C 1.973 177.906 176.000 -0.112 0.000 0.972 116 Q CA 1.975 57.722 55.803 -0.094 0.000 0.847 116 Q CB -0.607 28.070 28.738 -0.102 0.000 0.903 116 Q HN 0.547 nan 8.270 nan 0.000 0.433 117 A N -0.546 122.164 122.820 -0.184 0.000 1.877 117 A HA -0.192 4.127 4.320 -0.000 0.000 0.216 117 A C 2.429 179.991 177.584 -0.037 0.000 1.186 117 A CA 1.504 53.388 52.037 -0.255 0.000 0.620 117 A CB -1.149 17.640 19.000 -0.351 0.000 0.822 117 A HN 0.587 nan 8.150 nan 0.000 0.443 118 C N -1.013 118.231 119.300 -0.092 0.000 2.429 118 C HA 0.054 4.514 4.460 -0.000 0.000 0.277 118 C C 3.314 178.278 174.990 -0.043 0.000 1.262 118 C CA 0.776 59.737 59.018 -0.096 0.000 1.733 118 C CB -1.348 26.290 27.740 -0.169 0.000 2.010 118 C HN 0.701 nan 8.230 nan 0.000 0.483 119 A N 0.247 123.047 122.820 -0.034 0.000 1.972 119 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 119 A C 2.181 179.783 177.584 0.031 0.000 1.169 119 A CA 1.859 53.890 52.037 -0.011 0.000 0.635 119 A CB -0.604 18.387 19.000 -0.016 0.000 0.810 119 A HN 0.611 nan 8.150 nan 0.000 0.446 120 A N -1.908 120.967 122.820 0.093 0.000 2.238 120 A HA 0.414 4.734 4.320 -0.000 0.000 0.208 120 A C 1.748 179.435 177.584 0.172 0.000 1.177 120 A CA 1.167 53.316 52.037 0.187 0.000 0.804 120 A CB -0.890 18.317 19.000 0.345 0.000 0.823 120 A HN 1.856 nan 8.150 nan 0.000 0.482 121 G N -2.012 106.845 108.800 0.095 0.000 2.157 121 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 121 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 121 G C -0.026 174.833 174.900 -0.069 0.000 0.979 121 G CA 0.081 45.169 45.100 -0.020 0.000 0.650 121 G HN 0.293 nan 8.290 nan 0.000 0.529 122 F N 0.591 120.458 119.950 -0.137 0.000 2.410 122 F HA 0.583 5.110 4.527 -0.000 0.000 0.334 122 F C 1.151 176.741 175.800 -0.350 0.000 1.134 122 F CA -0.313 57.584 58.000 -0.170 0.000 1.227 122 F CB 0.582 39.510 39.000 -0.119 0.000 1.194 122 F HN 0.089 nan 8.300 nan 0.000 0.571 123 H N 0.643 119.444 119.070 -0.447 0.000 2.604 123 H HA 0.484 5.040 4.556 -0.000 0.000 0.306 123 H C -0.798 174.203 175.328 -0.545 0.000 1.075 123 H CA -0.264 55.297 56.048 -0.813 0.000 1.357 123 H CB 0.862 29.417 29.762 -2.012 0.000 1.426 123 H HN 0.227 nan 8.280 nan 0.000 0.470 124 V N 6.037 125.785 119.914 -0.277 0.000 2.398 124 V HA 0.220 4.340 4.120 -0.000 0.000 0.286 124 V C 0.361 176.417 176.094 -0.065 0.000 1.026 124 V CA -0.667 61.554 62.300 -0.131 0.000 0.868 124 V CB 1.448 33.176 31.823 -0.158 0.000 0.982 124 V HN 0.699 nan 8.190 nan 0.000 0.443 125 I N 5.223 125.819 120.570 0.043 0.000 2.282 125 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 125 I C -0.299 175.829 176.117 0.018 0.000 1.090 125 I CA -0.367 60.981 61.300 0.080 0.000 1.231 125 I CB 1.287 39.388 38.000 0.168 0.000 1.434 125 I HN 0.322 nan 8.210 nan 0.000 0.487 126 V N 5.920 125.819 119.914 -0.025 0.000 2.432 126 V HA 0.133 4.253 4.120 -0.000 0.000 0.271 126 V C 0.295 176.365 176.094 -0.039 0.000 1.046 126 V CA -0.423 61.847 62.300 -0.050 0.000 0.945 126 V CB 0.912 32.681 31.823 -0.091 0.000 0.992 126 V HN 0.749 nan 8.190 nan 0.000 0.471 127 C N 5.897 125.166 119.300 -0.051 0.000 2.401 127 C HA 0.788 5.248 4.460 -0.000 0.000 0.365 127 C C 0.372 175.308 174.990 -0.089 0.000 1.250 127 C CA -0.537 58.428 59.018 -0.087 0.000 2.131 127 C CB 0.485 28.134 27.740 -0.151 0.000 2.445 127 C HN 0.844 nan 8.230 nan 0.000 0.550 128 V N 0.457 120.328 119.914 -0.072 0.000 3.114 128 V HA 1.097 5.217 4.120 -0.000 0.000 0.308 128 V C -0.351 175.752 176.094 0.015 0.000 1.168 128 V CA -0.039 62.241 62.300 -0.032 0.000 1.015 128 V CB 1.465 33.285 31.823 -0.006 0.000 1.050 128 V HN 1.512 nan 8.190 nan 0.000 0.433 129 G N 1.232 110.056 108.800 0.040 0.000 2.386 129 G HA2 0.483 4.443 3.960 -0.000 0.000 0.302 129 G HA3 0.483 4.443 3.960 -0.000 0.000 0.302 129 G C -1.397 173.527 174.900 0.040 0.000 1.629 129 G CA -0.109 45.036 45.100 0.076 0.000 0.917 129 G HN 1.362 nan 8.290 nan 0.000 0.676 130 E N 0.175 120.450 120.200 0.125 0.000 2.250 130 E HA 0.698 5.048 4.350 -0.000 0.000 0.269 130 E C 0.494 177.165 176.600 0.119 0.000 1.018 130 E CA -0.122 56.350 56.400 0.120 0.000 0.873 130 E CB 1.358 31.175 29.700 0.194 0.000 1.134 130 E HN 0.798 nan 8.360 nan 0.000 0.403 131 T N -0.644 113.984 114.554 0.123 0.000 2.824 131 T HA 0.107 4.457 4.350 -0.000 0.000 0.277 131 T C 1.029 175.908 174.700 0.299 0.000 0.975 131 T CA -0.032 62.158 62.100 0.151 0.000 0.966 131 T CB 0.670 69.585 68.868 0.078 0.000 1.054 131 T HN 0.562 nan 8.240 nan 0.000 0.533 132 N N 0.198 119.078 118.700 0.300 0.000 2.084 132 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 132 N C 1.809 177.371 175.510 0.086 0.000 1.030 132 N CA 1.855 55.037 53.050 0.221 0.000 0.849 132 N CB -0.316 38.263 38.487 0.154 0.000 1.012 132 N HN 0.763 nan 8.380 nan 0.000 0.423 133 E N -0.134 120.112 120.200 0.076 0.000 2.077 133 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 133 E C 1.796 178.422 176.600 0.043 0.000 0.989 133 E CA 1.235 57.660 56.400 0.041 0.000 0.800 133 E CB -0.086 29.635 29.700 0.035 0.000 0.746 133 E HN 0.564 nan 8.360 nan 0.000 0.452 134 E N 0.258 120.498 120.200 0.067 0.000 2.077 134 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 134 E C 2.178 178.820 176.600 0.070 0.000 0.989 134 E CA 0.850 57.288 56.400 0.064 0.000 0.800 134 E CB -0.109 29.636 29.700 0.074 0.000 0.746 134 E HN 0.087 nan 8.360 nan 0.000 0.452 135 R N 1.300 121.860 120.500 0.101 0.000 2.075 135 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 135 R C 1.917 178.216 176.300 -0.003 0.000 1.126 135 R CA 1.462 57.605 56.100 0.072 0.000 0.963 135 R CB 0.049 30.397 30.300 0.079 0.000 0.858 135 R HN 0.162 nan 8.270 nan 0.000 0.435 136 E N -0.117 120.067 120.200 -0.026 0.000 2.110 136 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 136 E C 1.551 178.141 176.600 -0.017 0.000 0.988 136 E CA 1.176 57.552 56.400 -0.040 0.000 0.804 136 E CB -0.051 29.626 29.700 -0.039 0.000 0.745 136 E HN 0.464 nan 8.360 nan 0.000 0.458 137 A N 0.360 123.180 122.820 0.000 0.000 2.238 137 A HA 0.263 4.583 4.320 -0.000 0.000 0.208 137 A C 1.570 179.159 177.584 0.007 0.000 1.177 137 A CA 0.679 52.719 52.037 0.004 0.000 0.804 137 A CB -0.330 18.676 19.000 0.009 0.000 0.823 137 A HN 0.307 nan 8.150 nan 0.000 0.482 138 G N -0.432 108.374 108.800 0.010 0.000 2.176 138 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 138 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 138 G C 0.633 175.545 174.900 0.020 0.000 1.024 138 G CA 0.423 45.531 45.100 0.014 0.000 0.755 138 G HN 0.415 nan 8.290 nan 0.000 0.507 139 R N -0.199 120.318 120.500 0.028 0.000 2.393 139 R HA 0.190 4.530 4.340 -0.000 0.000 0.244 139 R C 2.091 178.412 176.300 0.035 0.000 0.920 139 R CA 0.711 56.827 56.100 0.026 0.000 1.076 139 R CB -0.882 29.431 30.300 0.023 0.000 1.119 139 R HN 0.375 nan 8.270 nan 0.000 0.524 140 T N 1.734 116.322 114.554 0.057 0.000 2.597 140 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 140 T C 1.956 176.672 174.700 0.026 0.000 1.053 140 T CA 2.384 64.531 62.100 0.078 0.000 1.165 140 T CB -0.176 68.761 68.868 0.116 0.000 0.863 140 T HN 0.382 nan 8.240 nan 0.000 0.427 141 A N 1.473 124.297 122.820 0.006 0.000 1.883 141 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 141 A C 2.699 180.256 177.584 -0.045 0.000 1.186 141 A CA 2.202 54.223 52.037 -0.027 0.000 0.624 141 A CB -1.305 17.688 19.000 -0.012 0.000 0.822 141 A HN 0.556 nan 8.150 nan 0.000 0.444 142 A N -0.669 122.136 122.820 -0.024 0.000 1.883 142 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 142 A C 2.278 179.832 177.584 -0.050 0.000 1.186 142 A CA 2.007 54.025 52.037 -0.032 0.000 0.624 142 A CB -1.038 17.954 19.000 -0.012 0.000 0.822 142 A HN 0.412 nan 8.150 nan 0.000 0.444 143 V N 0.207 120.103 119.914 -0.030 0.000 2.237 143 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 143 V C 2.778 178.835 176.094 -0.062 0.000 1.046 143 V CA 2.134 64.415 62.300 -0.031 0.000 1.007 143 V CB -1.016 30.810 31.823 0.004 0.000 0.638 143 V HN 0.616 nan 8.190 nan 0.000 0.445 144 V N -1.563 118.314 119.914 -0.062 0.000 2.490 144 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 144 V C 2.182 178.157 176.094 -0.199 0.000 1.061 144 V CA 1.856 64.098 62.300 -0.097 0.000 1.064 144 V CB -0.896 30.872 31.823 -0.092 0.000 0.670 144 V HN 0.458 nan 8.190 nan 0.000 0.461 145 L N 0.359 121.434 121.223 -0.246 0.000 2.109 145 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 145 L C 2.818 179.438 176.870 -0.417 0.000 1.086 145 L CA 1.941 56.512 54.840 -0.448 0.000 0.760 145 L CB -0.947 40.876 42.059 -0.393 0.000 0.910 145 L HN 0.343 nan 8.230 nan 0.000 0.437 146 T N -0.898 113.519 114.554 -0.228 0.000 2.821 146 T HA -0.181 4.168 4.350 -0.000 0.000 0.267 146 T C 1.895 176.504 174.700 -0.152 0.000 1.046 146 T CA 1.153 63.159 62.100 -0.157 0.000 1.139 146 T CB -0.083 68.733 68.868 -0.087 0.000 0.871 146 T HN 0.388 nan 8.240 nan 0.000 0.454 147 Q N 0.203 119.915 119.800 -0.147 0.000 2.079 147 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 147 Q C 2.329 178.244 176.000 -0.141 0.000 0.974 147 Q CA 0.980 56.713 55.803 -0.118 0.000 0.840 147 Q CB -0.321 28.361 28.738 -0.095 0.000 0.898 147 Q HN 0.306 nan 8.270 nan 0.000 0.430 148 L N 0.756 121.846 121.223 -0.222 0.000 2.056 148 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 148 L C 2.166 178.885 176.870 -0.251 0.000 1.078 148 L CA 1.952 56.652 54.840 -0.233 0.000 0.749 148 L CB -0.794 41.059 42.059 -0.344 0.000 0.901 148 L HN 0.119 nan 8.230 nan 0.000 0.433 149 A N -0.418 122.143 122.820 -0.433 0.000 1.933 149 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 149 A C 2.454 180.055 177.584 0.029 0.000 1.175 149 A CA 1.734 53.658 52.037 -0.189 0.000 0.628 149 A CB -1.134 17.774 19.000 -0.153 0.000 0.814 149 A HN 0.569 nan 8.150 nan 0.000 0.444 150 A N -0.624 122.178 122.820 -0.030 0.000 1.933 150 A HA 0.005 4.324 4.320 -0.000 0.000 0.218 150 A C 2.230 179.823 177.584 0.016 0.000 1.175 150 A CA 1.853 53.890 52.037 -0.001 0.000 0.628 150 A CB -0.788 18.195 19.000 -0.028 0.000 0.814 150 A HN 0.375 nan 8.150 nan 0.000 0.444 151 V N -0.360 119.557 119.914 0.004 0.000 2.283 151 V HA -0.166 3.954 4.120 -0.000 0.000 0.243 151 V C 3.062 179.193 176.094 0.062 0.000 1.039 151 V CA 1.731 64.027 62.300 -0.008 0.000 1.016 151 V CB -1.255 30.535 31.823 -0.056 0.000 0.650 151 V HN 0.596 nan 8.190 nan 0.000 0.449 152 A N -0.579 122.372 122.820 0.218 0.000 1.917 152 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 152 A C 2.136 179.899 177.584 0.299 0.000 1.182 152 A CA 2.157 54.461 52.037 0.444 0.000 0.633 152 A CB -0.603 18.856 19.000 0.765 0.000 0.819 152 A HN 0.651 nan 8.150 nan 0.000 0.448 153 Q N -0.617 119.313 119.800 0.217 0.000 2.297 153 Q HA -0.152 4.188 4.340 -0.000 0.000 0.208 153 Q C 1.465 177.522 176.000 0.095 0.000 0.981 153 Q CA 1.543 57.434 55.803 0.147 0.000 0.876 153 Q CB -0.130 28.676 28.738 0.113 0.000 0.921 153 Q HN 0.656 nan 8.270 nan 0.000 0.446 154 K N -0.309 120.132 120.400 0.068 0.000 2.374 154 K HA 0.179 4.498 4.320 -0.000 0.000 0.196 154 K C 0.077 176.686 176.600 0.015 0.000 1.023 154 K CA 0.037 56.340 56.287 0.026 0.000 1.103 154 K CB 0.580 33.076 32.500 -0.007 0.000 0.848 154 K HN 0.110 nan 8.250 nan 0.000 0.528 155 L N 1.390 122.639 121.223 0.044 0.000 2.344 155 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 155 L C 0.601 177.539 176.870 0.115 0.000 1.035 155 L CA -0.785 54.065 54.840 0.017 0.000 0.807 155 L CB 1.594 43.580 42.059 -0.122 0.000 1.237 155 L HN 0.012 nan 8.230 nan 0.000 0.442 156 S N 0.423 116.171 115.700 0.081 0.000 2.693 156 S HA 0.416 4.886 4.470 -0.000 0.000 0.276 156 S C 0.979 175.709 174.600 0.217 0.000 1.192 156 S CA -0.077 58.190 58.200 0.112 0.000 0.994 156 S CB 1.589 64.823 63.200 0.056 0.000 1.012 156 S HN 0.644 nan 8.310 nan 0.000 0.550 157 K N 0.616 121.120 120.400 0.173 0.000 2.063 157 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 157 K C 1.798 178.531 176.600 0.220 0.000 1.048 157 K CA 2.164 58.567 56.287 0.192 0.000 0.928 157 K CB -1.629 30.909 32.500 0.064 0.000 0.713 157 K HN 0.790 nan 8.250 nan 0.000 0.442 158 E N 0.204 120.478 120.200 0.123 0.000 2.110 158 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 158 E C 2.284 178.923 176.600 0.066 0.000 0.988 158 E CA 1.264 57.712 56.400 0.080 0.000 0.804 158 E CB -0.476 29.246 29.700 0.036 0.000 0.745 158 E HN 0.597 nan 8.360 nan 0.000 0.458 159 A N -0.007 122.837 122.820 0.040 0.000 2.024 159 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 159 A C 1.639 179.132 177.584 -0.153 0.000 1.164 159 A CA 1.200 53.183 52.037 -0.089 0.000 0.643 159 A CB -1.069 17.837 19.000 -0.158 0.000 0.806 159 A HN 0.397 nan 8.150 nan 0.000 0.451 160 W N 1.013 122.282 121.300 -0.051 0.000 2.468 160 W HA -0.148 4.512 4.660 -0.000 0.000 0.262 160 W C 2.648 179.130 176.519 -0.060 0.000 1.241 160 W CA 1.471 58.789 57.345 -0.044 0.000 1.232 160 W CB -0.299 29.150 29.460 -0.018 0.000 1.124 160 W HN 0.517 nan 8.180 nan 0.000 0.597 161 S N 0.115 115.866 115.700 0.085 0.000 2.474 161 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 161 S C 1.498 176.026 174.600 -0.119 0.000 0.997 161 S CA 0.652 58.866 58.200 0.024 0.000 0.949 161 S CB -0.258 62.949 63.200 0.012 0.000 0.766 161 S HN 0.380 nan 8.310 nan 0.000 0.517 162 R N 0.345 120.682 120.500 -0.271 0.000 2.509 162 R HA 0.391 4.731 4.340 -0.000 0.000 0.300 162 R C -0.849 175.197 176.300 -0.422 0.000 0.985 162 R CA -0.108 55.629 56.100 -0.605 0.000 1.092 162 R CB 0.849 30.740 30.300 -0.682 0.000 1.237 162 R HN 0.245 nan 8.270 nan 0.000 0.546 163 V N 1.450 121.212 119.914 -0.253 0.000 2.472 163 V HA 0.344 4.464 4.120 -0.000 0.000 0.290 163 V C -0.112 175.946 176.094 -0.060 0.000 1.037 163 V CA -0.624 61.532 62.300 -0.240 0.000 0.908 163 V CB 2.123 33.663 31.823 -0.471 0.000 0.985 163 V HN -0.169 nan 8.190 nan 0.000 0.454 164 V N 5.439 125.330 119.914 -0.038 0.000 2.638 164 V HA 0.516 4.636 4.120 -0.000 0.000 0.306 164 V C -0.646 175.475 176.094 0.045 0.000 1.052 164 V CA -0.604 61.735 62.300 0.066 0.000 0.885 164 V CB 2.086 33.995 31.823 0.144 0.000 0.999 164 V HN 0.569 nan 8.190 nan 0.000 0.424 165 I N 3.421 124.031 120.570 0.066 0.000 2.392 165 I HA 0.726 4.896 4.170 -0.000 0.000 0.295 165 I C 0.389 176.518 176.117 0.020 0.000 0.985 165 I CA -0.482 60.839 61.300 0.034 0.000 1.221 165 I CB 1.642 39.668 38.000 0.045 0.000 1.366 165 I HN 0.750 nan 8.210 nan 0.000 0.467 166 A N 6.686 129.509 122.820 0.006 0.000 2.311 166 A HA 0.459 4.779 4.320 -0.000 0.000 0.306 166 A C -1.271 176.303 177.584 -0.017 0.000 1.189 166 A CA -0.498 51.538 52.037 -0.003 0.000 0.791 166 A CB 0.554 19.549 19.000 -0.009 0.000 1.172 166 A HN 0.546 nan 8.150 nan 0.000 0.481 167 Y N 2.193 122.405 120.300 -0.145 0.000 2.367 167 Y HA 0.487 5.037 4.550 -0.000 0.000 0.342 167 Y C -0.249 175.529 175.900 -0.203 0.000 0.979 167 Y CA -0.666 57.351 58.100 -0.139 0.000 1.161 167 Y CB 0.824 39.229 38.460 -0.092 0.000 1.155 167 Y HN 0.660 nan 8.280 nan 0.000 0.503 168 E N 8.811 128.574 120.200 -0.728 0.000 2.331 168 E HA 0.262 4.612 4.350 -0.000 0.000 0.243 168 E C -2.760 173.304 176.600 -0.893 0.000 0.925 168 E CA -2.219 53.666 56.400 -0.858 0.000 0.760 168 E CB 1.324 30.676 29.700 -0.580 0.000 1.254 168 E HN 0.507 nan 8.360 nan 0.000 0.419 169 P HA -0.066 nan 4.420 nan 0.000 0.263 169 P C 1.020 177.793 177.300 -0.878 0.000 1.195 169 P CA 0.039 62.517 63.100 -1.036 0.000 0.762 169 P CB 0.883 31.628 31.700 -1.591 0.000 0.799 170 V N 4.214 123.812 119.914 -0.527 0.000 2.392 170 V HA -0.205 3.914 4.120 -0.000 0.000 0.249 170 V C 1.824 177.788 176.094 -0.217 0.000 1.059 170 V CA 1.666 63.784 62.300 -0.303 0.000 1.051 170 V CB -1.301 30.445 31.823 -0.130 0.000 0.658 170 V HN 0.748 nan 8.190 nan 0.000 0.455 171 W N 0.426 121.711 121.300 -0.026 0.000 2.721 171 W HA 0.225 4.885 4.660 -0.000 0.000 0.245 171 W C 1.669 178.194 176.519 0.009 0.000 1.276 171 W CA 0.690 58.035 57.345 0.000 0.000 1.342 171 W CB -0.681 28.789 29.460 0.017 0.000 1.135 171 W HN 0.327 nan 8.180 nan 0.000 0.654 172 A N 0.759 123.353 122.820 -0.377 0.000 2.390 172 A HA 0.285 4.604 4.320 -0.000 0.000 0.232 172 A C 0.683 178.173 177.584 -0.156 0.000 1.233 172 A CA -0.293 51.598 52.037 -0.243 0.000 0.907 172 A CB -0.376 18.307 19.000 -0.528 0.000 0.967 172 A HN 0.173 nan 8.150 nan 0.000 0.512 173 I N 0.783 121.256 120.570 -0.163 0.000 2.322 173 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 173 I C 1.466 177.576 176.117 -0.012 0.000 1.060 173 I CA 0.589 61.830 61.300 -0.097 0.000 1.309 173 I CB 0.466 38.402 38.000 -0.107 0.000 1.415 173 I HN 0.393 nan 8.210 nan 0.000 0.492 174 G N 4.294 113.097 108.800 0.006 0.000 2.166 174 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 174 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 174 G C 0.828 175.753 174.900 0.041 0.000 0.986 174 G CA 0.918 46.035 45.100 0.029 0.000 0.683 174 G HN 0.715 nan 8.290 nan 0.000 0.527 175 T N -3.055 111.529 114.554 0.051 0.000 3.044 175 T HA 0.437 4.787 4.350 -0.000 0.000 0.250 175 T C 2.346 177.092 174.700 0.076 0.000 1.081 175 T CA 1.422 63.566 62.100 0.073 0.000 1.040 175 T CB 0.428 69.362 68.868 0.109 0.000 0.962 175 T HN 2.089 nan 8.240 nan 0.000 0.506 176 G N 0.998 109.840 108.800 0.070 0.000 2.162 176 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.260 176 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.260 176 G C 0.263 175.219 174.900 0.094 0.000 0.976 176 G CA 0.315 45.456 45.100 0.069 0.000 0.655 176 G HN 1.148 nan 8.290 nan 0.000 0.533 177 K N 0.169 120.649 120.400 0.134 0.000 2.432 177 K HA 0.799 5.119 4.320 -0.000 0.000 0.226 177 K C 0.344 177.102 176.600 0.263 0.000 1.057 177 K CA 0.142 56.548 56.287 0.199 0.000 1.034 177 K CB 1.250 33.901 32.500 0.253 0.000 1.561 177 K HN 1.381 nan 8.250 nan 0.000 0.492 178 V N 1.755 121.788 119.914 0.199 0.000 2.811 178 V HA 0.603 4.723 4.120 -0.000 0.000 0.302 178 V C 0.863 177.118 176.094 0.268 0.000 1.063 178 V CA -0.244 62.183 62.300 0.212 0.000 1.088 178 V CB 0.950 32.855 31.823 0.137 0.000 0.982 178 V HN 0.965 nan 8.190 nan 0.000 0.485 179 A N 4.856 127.831 122.820 0.258 0.000 2.462 179 A HA 0.497 4.817 4.320 -0.000 0.000 0.243 179 A C 0.685 178.311 177.584 0.069 0.000 1.076 179 A CA 0.371 52.591 52.037 0.305 0.000 0.773 179 A CB -0.062 19.085 19.000 0.245 0.000 1.010 179 A HN 1.320 nan 8.150 nan 0.000 0.493 180 T N 0.643 115.266 114.554 0.115 0.000 2.856 180 T HA 0.292 4.642 4.350 -0.000 0.000 0.306 180 T C -1.821 172.860 174.700 -0.031 0.000 1.062 180 T CA -0.879 61.239 62.100 0.030 0.000 1.083 180 T CB 0.377 69.270 68.868 0.042 0.000 0.984 180 T HN 0.362 nan 8.240 nan 0.000 0.542 181 P HA -0.092 nan 4.420 nan 0.000 0.216 181 P C 2.219 179.486 177.300 -0.055 0.000 1.150 181 P CA 2.110 65.165 63.100 -0.075 0.000 0.843 181 P CB -0.293 31.380 31.700 -0.045 0.000 0.787 182 Q N 0.165 119.955 119.800 -0.017 0.000 2.046 182 Q HA -0.256 4.084 4.340 -0.000 0.000 0.200 182 Q C 2.178 178.196 176.000 0.030 0.000 0.975 182 Q CA 1.896 57.699 55.803 0.000 0.000 0.836 182 Q CB -1.798 26.945 28.738 0.008 0.000 0.896 182 Q HN 0.403 nan 8.270 nan 0.000 0.428 183 Q N -0.426 119.415 119.800 0.069 0.000 2.096 183 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 183 Q C 2.510 178.626 176.000 0.193 0.000 0.982 183 Q CA 1.415 57.310 55.803 0.153 0.000 0.850 183 Q CB -0.262 28.627 28.738 0.252 0.000 0.901 183 Q HN 0.739 nan 8.270 nan 0.000 0.422 184 A N 0.780 123.673 122.820 0.120 0.000 1.855 184 A HA -0.257 4.063 4.320 -0.000 0.000 0.215 184 A C 2.058 179.662 177.584 0.032 0.000 1.191 184 A CA 1.625 53.749 52.037 0.145 0.000 0.613 184 A CB -0.645 18.239 19.000 -0.194 0.000 0.829 184 A HN 0.280 nan 8.150 nan 0.000 0.442 185 Q N 0.308 120.059 119.800 -0.081 0.000 2.112 185 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 185 Q C 1.889 177.898 176.000 0.016 0.000 0.987 185 Q CA 2.534 58.290 55.803 -0.077 0.000 0.858 185 Q CB -0.461 28.235 28.738 -0.070 0.000 0.905 185 Q HN 0.763 nan 8.270 nan 0.000 0.420 186 E N -1.268 118.950 120.200 0.029 0.000 2.085 186 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 186 E C 1.721 178.331 176.600 0.017 0.000 0.994 186 E CA 1.549 57.967 56.400 0.030 0.000 0.801 186 E CB 0.046 29.770 29.700 0.039 0.000 0.743 186 E HN 0.320 nan 8.360 nan 0.000 0.453 187 V N 0.625 120.539 119.914 -0.001 0.000 2.407 187 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 187 V C 2.128 178.170 176.094 -0.086 0.000 1.041 187 V CA 1.775 63.979 62.300 -0.159 0.000 1.040 187 V CB -0.652 30.814 31.823 -0.595 0.000 0.671 187 V HN 0.412 nan 8.190 nan 0.000 0.455 188 H N 0.128 119.129 119.070 -0.116 0.000 2.352 188 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 188 H C 2.433 177.749 175.328 -0.021 0.000 1.097 188 H CA 1.860 57.887 56.048 -0.035 0.000 1.311 188 H CB 0.219 29.998 29.762 0.029 0.000 1.377 188 H HN 0.547 nan 8.280 nan 0.000 0.504 189 E N 0.499 120.765 120.200 0.111 0.000 2.038 189 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 189 E C 2.313 178.939 176.600 0.043 0.000 1.000 189 E CA 0.901 57.336 56.400 0.058 0.000 0.803 189 E CB -0.107 29.614 29.700 0.035 0.000 0.750 189 E HN 0.159 nan 8.360 nan 0.000 0.448 190 L N 1.119 122.356 121.223 0.023 0.000 2.013 190 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 190 L C 2.107 179.009 176.870 0.053 0.000 1.073 190 L CA 1.633 56.488 54.840 0.024 0.000 0.753 190 L CB -0.342 41.705 42.059 -0.019 0.000 0.890 190 L HN 0.133 nan 8.230 nan 0.000 0.432 191 L N -0.952 120.276 121.223 0.007 0.000 1.994 191 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 191 L C 2.816 179.757 176.870 0.119 0.000 1.071 191 L CA 1.764 56.623 54.840 0.033 0.000 0.745 191 L CB -0.634 41.395 42.059 -0.051 0.000 0.892 191 L HN 0.292 nan 8.230 nan 0.000 0.431 192 R N 0.320 120.865 120.500 0.076 0.000 2.096 192 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 192 R C 2.482 178.811 176.300 0.048 0.000 1.127 192 R CA 1.342 57.479 56.100 0.062 0.000 0.968 192 R CB -0.037 30.292 30.300 0.048 0.000 0.861 192 R HN 0.270 nan 8.270 nan 0.000 0.440 193 R N -1.054 119.482 120.500 0.060 0.000 2.096 193 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 193 R C 1.890 178.218 176.300 0.047 0.000 1.127 193 R CA 1.705 57.826 56.100 0.036 0.000 0.968 193 R CB -0.368 29.957 30.300 0.042 0.000 0.861 193 R HN 0.372 nan 8.270 nan 0.000 0.440 194 W N 0.632 121.895 121.300 -0.062 0.000 2.379 194 W HA -0.163 4.497 4.660 -0.000 0.000 0.307 194 W C 1.778 178.232 176.519 -0.110 0.000 1.200 194 W CA 1.082 58.387 57.345 -0.067 0.000 1.297 194 W CB -0.268 29.164 29.460 -0.046 0.000 1.140 194 W HN -0.250 nan 8.180 nan 0.000 0.507 195 V N 1.345 121.333 119.914 0.123 0.000 2.332 195 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 195 V C 2.506 178.385 176.094 -0.358 0.000 1.055 195 V CA 2.401 64.589 62.300 -0.188 0.000 1.038 195 V CB -1.076 30.649 31.823 -0.164 0.000 0.651 195 V HN 0.246 nan 8.190 nan 0.000 0.450 196 R N 0.673 121.039 120.500 -0.223 0.000 2.081 196 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 196 R C 2.588 178.733 176.300 -0.258 0.000 1.131 196 R CA 1.852 57.825 56.100 -0.211 0.000 0.960 196 R CB -0.338 29.887 30.300 -0.125 0.000 0.856 196 R HN 0.688 nan 8.270 nan 0.000 0.436 197 S N 0.017 115.536 115.700 -0.301 0.000 2.419 197 S HA -0.065 4.405 4.470 -0.000 0.000 0.233 197 S C 1.574 175.933 174.600 -0.402 0.000 1.016 197 S CA 0.764 58.771 58.200 -0.321 0.000 0.974 197 S CB 0.049 63.049 63.200 -0.334 0.000 0.786 197 S HN 0.232 nan 8.310 nan 0.000 0.492 198 K N 0.613 120.671 120.400 -0.571 0.000 2.276 198 K HA 0.395 4.715 4.320 -0.000 0.000 0.198 198 K C 1.553 177.910 176.600 -0.406 0.000 1.052 198 K CA 0.453 56.410 56.287 -0.550 0.000 0.984 198 K CB -0.142 31.848 32.500 -0.851 0.000 0.836 198 K HN 0.414 nan 8.250 nan 0.000 0.490 199 L N -0.649 120.317 121.223 -0.429 0.000 2.817 199 L HA 0.258 4.598 4.340 -0.000 0.000 0.248 199 L C 0.514 177.225 176.870 -0.265 0.000 1.133 199 L CA 0.001 54.617 54.840 -0.373 0.000 0.935 199 L CB 0.923 42.630 42.059 -0.586 0.000 1.266 199 L HN 0.231 nan 8.230 nan 0.000 0.535 200 G N -0.483 108.177 108.800 -0.233 0.000 2.612 200 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.686 200 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.686 200 G C 0.289 175.107 174.900 -0.136 0.000 1.274 200 G CA -0.298 44.705 45.100 -0.161 0.000 0.849 200 G HN -0.092 nan 8.290 nan 0.000 0.595 201 T N 0.351 114.847 114.554 -0.097 0.000 2.607 201 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 201 T C 1.957 176.621 174.700 -0.060 0.000 1.049 201 T CA 2.312 64.369 62.100 -0.071 0.000 1.162 201 T CB -0.422 68.415 68.868 -0.052 0.000 0.863 201 T HN 0.615 nan 8.240 nan 0.000 0.424 202 D N 0.913 121.281 120.400 -0.053 0.000 2.092 202 D HA -0.042 4.598 4.640 -0.000 0.000 0.193 202 D C 2.181 178.461 176.300 -0.033 0.000 0.994 202 D CA 0.939 54.919 54.000 -0.033 0.000 0.828 202 D CB -0.484 40.301 40.800 -0.024 0.000 0.963 202 D HN 0.347 nan 8.370 nan 0.000 0.450 203 I N 1.227 121.758 120.570 -0.064 0.000 2.226 203 I HA -0.262 3.907 4.170 -0.000 0.000 0.245 203 I C 2.494 178.569 176.117 -0.069 0.000 1.100 203 I CA 1.048 62.308 61.300 -0.068 0.000 1.374 203 I CB -0.182 37.714 38.000 -0.174 0.000 1.057 203 I HN -0.071 nan 8.210 nan 0.000 0.413 204 A N 0.551 123.306 122.820 -0.108 0.000 1.930 204 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 204 A C 2.505 180.079 177.584 -0.017 0.000 1.175 204 A CA 1.720 53.709 52.037 -0.078 0.000 0.627 204 A CB -0.691 18.251 19.000 -0.097 0.000 0.815 204 A HN 0.433 nan 8.150 nan 0.000 0.443 205 A N -0.731 122.080 122.820 -0.015 0.000 1.929 205 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 205 A C 2.024 179.625 177.584 0.029 0.000 1.176 205 A CA 1.414 53.454 52.037 0.005 0.000 0.628 205 A CB -0.397 18.602 19.000 -0.002 0.000 0.816 205 A HN 0.641 nan 8.150 nan 0.000 0.444 206 Q N -1.105 118.717 119.800 0.037 0.000 2.425 206 Q HA 0.172 4.512 4.340 -0.000 0.000 0.204 206 Q C -0.059 175.997 176.000 0.093 0.000 0.933 206 Q CA -0.339 55.502 55.803 0.063 0.000 0.939 206 Q CB -0.076 28.699 28.738 0.062 0.000 1.044 206 Q HN 0.524 nan 8.270 nan 0.000 0.513 207 L N 1.877 123.160 121.223 0.100 0.000 2.462 207 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 207 L C -0.495 176.453 176.870 0.129 0.000 1.166 207 L CA 0.184 55.112 54.840 0.146 0.000 0.880 207 L CB 0.469 42.630 42.059 0.169 0.000 1.142 207 L HN -0.160 nan 8.230 nan 0.000 0.473 208 R N 5.752 126.337 120.500 0.141 0.000 2.265 208 R HA 0.553 4.893 4.340 -0.000 0.000 0.314 208 R C -0.851 175.520 176.300 0.118 0.000 1.053 208 R CA 0.046 56.224 56.100 0.130 0.000 0.931 208 R CB 0.601 30.989 30.300 0.147 0.000 1.024 208 R HN 0.632 nan 8.270 nan 0.000 0.457 209 I N 5.300 125.934 120.570 0.106 0.000 2.411 209 I HA 0.287 4.456 4.170 -0.000 0.000 0.284 209 I C -0.515 175.674 176.117 0.119 0.000 1.012 209 I CA -0.550 60.774 61.300 0.040 0.000 1.119 209 I CB 0.986 38.953 38.000 -0.055 0.000 1.261 209 I HN 0.288 nan 8.210 nan 0.000 0.448 210 L N 5.630 126.916 121.223 0.106 0.000 2.344 210 L HA 0.467 4.807 4.340 -0.000 0.000 0.272 210 L C -0.714 176.345 176.870 0.315 0.000 1.035 210 L CA -0.952 53.999 54.840 0.185 0.000 0.807 210 L CB 1.204 43.330 42.059 0.112 0.000 1.237 210 L HN 0.442 nan 8.230 nan 0.000 0.442 211 Y N 0.463 120.961 120.300 0.330 0.000 2.361 211 Y HA 0.708 5.258 4.550 -0.000 0.000 0.332 211 Y C 0.040 176.121 175.900 0.302 0.000 1.101 211 Y CA -0.566 57.776 58.100 0.402 0.000 1.137 211 Y CB 1.915 40.636 38.460 0.434 0.000 1.207 211 Y HN 0.542 nan 8.280 nan 0.000 0.463 212 G N 1.466 109.636 108.800 -1.051 0.000 2.667 212 G HA2 0.549 4.509 3.960 -0.000 0.000 0.298 212 G HA3 0.549 4.509 3.960 -0.000 0.000 0.298 212 G C -0.823 173.466 174.900 -1.019 0.000 1.377 212 G CA -0.621 44.047 45.100 -0.719 0.000 0.964 212 G HN 1.419 nan 8.290 nan 0.000 0.493 213 G N -0.147 108.362 108.800 -0.484 0.000 2.781 213 G HA2 0.407 4.367 3.960 -0.000 0.000 0.468 213 G HA3 0.407 4.367 3.960 -0.000 0.000 0.468 213 G C 0.357 175.242 174.900 -0.025 0.000 1.186 213 G CA 0.209 45.127 45.100 -0.303 0.000 1.220 213 G HN 1.872 nan 8.290 nan 0.000 0.564 214 S N -1.895 113.805 115.700 -0.000 0.000 3.635 214 S HA -0.219 4.251 4.470 -0.000 0.000 0.328 214 S C 0.941 175.585 174.600 0.073 0.000 1.135 214 S CA 0.792 59.023 58.200 0.051 0.000 0.942 214 S CB -1.389 61.855 63.200 0.074 0.000 0.930 214 S HN 1.755 nan 8.310 nan 0.000 0.512 215 V N 2.235 122.186 119.914 0.063 0.000 2.614 215 V HA 0.555 4.675 4.120 -0.000 0.000 0.291 215 V C 0.972 177.042 176.094 -0.040 0.000 1.049 215 V CA 0.765 63.063 62.300 -0.005 0.000 1.038 215 V CB 1.383 33.164 31.823 -0.069 0.000 0.980 215 V HN 0.688 nan 8.190 nan 0.000 0.481 216 T N 1.383 115.888 114.554 -0.083 0.000 2.838 216 T HA 0.660 5.010 4.350 -0.000 0.000 0.292 216 T C 0.820 175.474 174.700 -0.076 0.000 1.113 216 T CA -0.082 61.993 62.100 -0.041 0.000 1.008 216 T CB 1.901 70.764 68.868 -0.009 0.000 1.259 216 T HN 0.624 nan 8.240 nan 0.000 0.520 217 A N 0.375 123.179 122.820 -0.028 0.000 2.019 217 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 217 A C 2.153 179.719 177.584 -0.029 0.000 1.164 217 A CA 1.218 53.238 52.037 -0.028 0.000 0.644 217 A CB -0.791 18.213 19.000 0.008 0.000 0.805 217 A HN 0.835 nan 8.150 nan 0.000 0.449 218 K N -0.233 120.155 120.400 -0.020 0.000 2.155 218 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 218 K C 1.100 177.687 176.600 -0.020 0.000 1.052 218 K CA 1.444 57.724 56.287 -0.012 0.000 0.948 218 K CB -0.097 32.403 32.500 -0.001 0.000 0.728 218 K HN 0.742 nan 8.250 nan 0.000 0.448 219 N N -0.547 118.127 118.700 -0.043 0.000 2.184 219 N HA 0.082 4.822 4.740 -0.000 0.000 0.206 219 N C 1.196 176.652 175.510 -0.090 0.000 1.151 219 N CA 0.392 53.414 53.050 -0.047 0.000 0.878 219 N CB 0.284 38.750 38.487 -0.034 0.000 1.014 219 N HN -0.044 nan 8.380 nan 0.000 0.512 220 A N 1.269 123.990 122.820 -0.166 0.000 1.873 220 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 220 A C 2.303 179.926 177.584 0.066 0.000 1.186 220 A CA 1.374 53.226 52.037 -0.307 0.000 0.616 220 A CB -0.573 18.173 19.000 -0.424 0.000 0.823 220 A HN 0.225 nan 8.150 nan 0.000 0.442 221 R N -0.113 120.431 120.500 0.073 0.000 2.083 221 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 221 R C 2.132 178.529 176.300 0.161 0.000 1.137 221 R CA 2.599 58.785 56.100 0.144 0.000 0.951 221 R CB -1.473 28.872 30.300 0.074 0.000 0.851 221 R HN 0.463 nan 8.270 nan 0.000 0.434 222 T N 0.994 115.603 114.554 0.091 0.000 2.788 222 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 222 T C 1.752 176.497 174.700 0.075 0.000 1.044 222 T CA 1.415 63.553 62.100 0.063 0.000 1.139 222 T CB -0.149 68.735 68.868 0.027 0.000 0.867 222 T HN 0.130 nan 8.240 nan 0.000 0.454 223 L N -0.565 120.735 121.223 0.127 0.000 2.027 223 L HA -0.047 4.292 4.340 -0.000 0.000 0.206 223 L C 2.340 179.328 176.870 0.196 0.000 1.074 223 L CA 1.341 56.269 54.840 0.146 0.000 0.745 223 L CB -0.507 41.700 42.059 0.247 0.000 0.898 223 L HN 0.224 nan 8.230 nan 0.000 0.433 224 Y N 0.707 121.177 120.300 0.284 0.000 2.333 224 Y HA -0.246 4.304 4.550 -0.000 0.000 0.290 224 Y C 2.593 178.506 175.900 0.021 0.000 1.144 224 Y CA 1.278 59.448 58.100 0.118 0.000 1.228 224 Y CB -0.075 38.491 38.460 0.175 0.000 0.985 224 Y HN 0.211 nan 8.280 nan 0.000 0.542 225 Q N -0.392 119.389 119.800 -0.032 0.000 2.437 225 Q HA -0.060 4.279 4.340 -0.000 0.000 0.210 225 Q C 0.516 176.421 176.000 -0.158 0.000 0.972 225 Q CA 0.583 56.325 55.803 -0.102 0.000 0.903 225 Q CB -0.332 28.404 28.738 -0.004 0.000 0.967 225 Q HN 0.395 nan 8.270 nan 0.000 0.486 226 M N 0.761 120.264 119.600 -0.162 0.000 2.249 226 M HA 0.012 4.492 4.480 -0.000 0.000 0.340 226 M C 1.359 177.543 176.300 -0.192 0.000 1.166 226 M CA 0.313 55.523 55.300 -0.151 0.000 1.115 226 M CB 0.187 32.696 32.600 -0.152 0.000 1.606 226 M HN -0.087 nan 8.290 nan 0.000 0.448 227 R N 1.830 122.252 120.500 -0.130 0.000 2.159 227 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 227 R C 0.364 176.605 176.300 -0.097 0.000 1.131 227 R CA 1.331 57.364 56.100 -0.112 0.000 0.982 227 R CB -0.470 29.791 30.300 -0.065 0.000 0.868 227 R HN 0.666 nan 8.270 nan 0.000 0.453 228 D N -0.611 119.743 120.400 -0.076 0.000 2.462 228 D HA 0.229 4.868 4.640 -0.000 0.000 0.221 228 D C -0.248 176.097 176.300 0.074 0.000 1.173 228 D CA 0.002 54.007 54.000 0.008 0.000 0.831 228 D CB 0.525 41.368 40.800 0.071 0.000 1.001 228 D HN 0.048 nan 8.370 nan 0.000 0.499 229 I N 0.858 121.365 120.570 -0.106 0.000 2.339 229 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 229 I C 0.115 176.147 176.117 -0.141 0.000 0.994 229 I CA -0.415 60.825 61.300 -0.100 0.000 1.191 229 I CB 1.435 39.261 38.000 -0.289 0.000 1.343 229 I HN -0.128 nan 8.210 nan 0.000 0.458 230 N N 4.464 123.192 118.700 0.046 0.000 2.275 230 N HA 0.440 5.180 4.740 -0.000 0.000 0.236 230 N C 0.208 175.810 175.510 0.155 0.000 1.154 230 N CA -0.320 52.801 53.050 0.120 0.000 0.866 230 N CB 1.108 39.665 38.487 0.115 0.000 1.093 230 N HN 0.862 nan 8.380 nan 0.000 0.515 231 G N 0.008 108.773 108.800 -0.058 0.000 2.302 231 G HA2 0.132 4.092 3.960 -0.000 0.000 0.276 231 G HA3 0.132 4.092 3.960 -0.000 0.000 0.276 231 G C -1.934 172.514 174.900 -0.753 0.000 1.316 231 G CA -1.022 43.842 45.100 -0.394 0.000 0.988 231 G HN 0.031 nan 8.290 nan 0.000 0.479 232 F N -1.055 118.996 119.950 0.168 0.000 2.626 232 F HA 0.775 5.302 4.527 -0.000 0.000 0.311 232 F C -0.410 175.458 175.800 0.113 0.000 1.088 232 F CA -0.951 57.149 58.000 0.167 0.000 0.949 232 F CB 2.174 41.280 39.000 0.177 0.000 1.322 232 F HN 0.505 nan 8.300 nan 0.000 0.461 233 L N 2.903 124.288 121.223 0.270 0.000 2.316 233 L HA 0.763 5.103 4.340 -0.000 0.000 0.280 233 L C -1.253 175.699 176.870 0.137 0.000 1.006 233 L CA -0.699 54.227 54.840 0.144 0.000 0.836 233 L CB 1.160 43.252 42.059 0.056 0.000 1.221 233 L HN 0.379 nan 8.230 nan 0.000 0.418 234 V N 5.697 125.701 119.914 0.149 0.000 2.435 234 V HA 0.712 4.832 4.120 -0.000 0.000 0.290 234 V C 0.764 176.886 176.094 0.047 0.000 1.030 234 V CA 0.107 62.479 62.300 0.120 0.000 0.881 234 V CB 0.850 32.812 31.823 0.232 0.000 0.983 234 V HN 0.873 nan 8.190 nan 0.000 0.445 235 G N 3.021 111.847 108.800 0.043 0.000 2.593 235 G HA2 0.285 4.244 3.960 -0.000 0.000 0.212 235 G HA3 0.285 4.244 3.960 -0.000 0.000 0.212 235 G C 1.405 176.328 174.900 0.039 0.000 1.934 235 G CA 0.591 45.714 45.100 0.039 0.000 0.861 235 G HN 0.893 nan 8.290 nan 0.000 0.629 236 G N 0.924 109.742 108.800 0.031 0.000 2.469 236 G HA2 0.003 3.963 3.960 -0.000 0.000 0.219 236 G HA3 0.003 3.963 3.960 -0.000 0.000 0.219 236 G C 1.891 176.803 174.900 0.020 0.000 1.150 236 G CA 1.846 46.958 45.100 0.020 0.000 0.763 236 G HN 0.841 nan 8.290 nan 0.000 0.561 237 A N 0.779 123.625 122.820 0.043 0.000 2.167 237 A HA 0.196 4.516 4.320 -0.000 0.000 0.214 237 A C 2.541 180.183 177.584 0.097 0.000 1.151 237 A CA 1.809 53.888 52.037 0.070 0.000 0.735 237 A CB -0.373 18.681 19.000 0.090 0.000 0.802 237 A HN 0.698 nan 8.150 nan 0.000 0.467 238 S N -1.148 114.566 115.700 0.024 0.000 2.489 238 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 238 S C 1.257 175.797 174.600 -0.100 0.000 0.995 238 S CA 0.797 58.892 58.200 -0.176 0.000 0.934 238 S CB -0.211 62.801 63.200 -0.315 0.000 0.771 238 S HN 0.264 nan 8.310 nan 0.000 0.522 239 L N 0.910 122.074 121.223 -0.099 0.000 2.611 239 L HA 0.486 4.826 4.340 -0.000 0.000 0.229 239 L C 0.109 176.888 176.870 -0.151 0.000 1.137 239 L CA 0.327 55.008 54.840 -0.265 0.000 0.901 239 L CB -0.322 41.567 42.059 -0.283 0.000 1.098 239 L HN 0.178 nan 8.230 nan 0.000 0.456 240 K N -0.945 119.438 120.400 -0.028 0.000 2.295 240 K HA 0.419 4.739 4.320 -0.000 0.000 0.239 240 K C -1.799 174.857 176.600 0.092 0.000 0.991 240 K CA -1.783 54.513 56.287 0.015 0.000 0.845 240 K CB 1.105 33.623 32.500 0.031 0.000 1.197 240 K HN -0.356 nan 8.250 nan 0.000 0.441 241 P HA -0.204 nan 4.420 nan 0.000 0.220 241 P C 0.685 178.071 177.300 0.143 0.000 1.148 241 P CA 1.076 64.238 63.100 0.104 0.000 0.803 241 P CB 0.137 31.870 31.700 0.055 0.000 0.782 242 E N -0.989 119.286 120.200 0.126 0.000 2.401 242 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 242 E C 1.554 178.260 176.600 0.176 0.000 1.023 242 E CA 0.404 56.876 56.400 0.120 0.000 0.859 242 E CB -1.075 28.676 29.700 0.085 0.000 0.780 242 E HN 0.163 nan 8.360 nan 0.000 0.523 243 F N 1.567 121.570 119.950 0.087 0.000 2.250 243 F HA -0.142 4.385 4.527 -0.000 0.000 0.301 243 F C 1.809 177.700 175.800 0.152 0.000 1.077 243 F CA 0.942 59.013 58.000 0.118 0.000 1.348 243 F CB -0.147 38.952 39.000 0.166 0.000 1.040 243 F HN -0.084 nan 8.300 nan 0.000 0.509 244 V N 0.233 120.193 119.914 0.078 0.000 2.427 244 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 244 V C 2.220 178.354 176.094 0.067 0.000 1.051 244 V CA 2.200 64.559 62.300 0.100 0.000 1.048 244 V CB -0.620 31.324 31.823 0.202 0.000 0.666 244 V HN 0.306 nan 8.190 nan 0.000 0.456 245 E N -0.131 120.099 120.200 0.049 0.000 2.150 245 E HA -0.155 4.194 4.350 -0.000 0.000 0.193 245 E C 2.152 178.734 176.600 -0.029 0.000 0.985 245 E CA 1.210 57.630 56.400 0.034 0.000 0.814 245 E CB -0.144 29.577 29.700 0.035 0.000 0.752 245 E HN 0.567 nan 8.360 nan 0.000 0.466 246 I N 0.814 121.335 120.570 -0.082 0.000 2.315 246 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 246 I C 2.249 178.267 176.117 -0.164 0.000 1.117 246 I CA 0.969 62.202 61.300 -0.112 0.000 1.404 246 I CB -0.184 37.776 38.000 -0.067 0.000 1.071 246 I HN 0.124 nan 8.210 nan 0.000 0.419 247 I N 0.671 121.026 120.570 -0.359 0.000 2.202 247 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 247 I C 2.362 178.294 176.117 -0.308 0.000 1.091 247 I CA 1.473 62.467 61.300 -0.510 0.000 1.368 247 I CB -0.397 37.010 38.000 -0.988 0.000 1.058 247 I HN 0.216 nan 8.210 nan 0.000 0.410 248 E N 0.980 121.112 120.200 -0.112 0.000 2.209 248 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 248 E C 2.146 178.705 176.600 -0.069 0.000 0.993 248 E CA 1.142 57.577 56.400 0.058 0.000 0.819 248 E CB -0.182 29.603 29.700 0.141 0.000 0.745 248 E HN 0.513 nan 8.360 nan 0.000 0.477 249 A N 1.085 123.859 122.820 -0.078 0.000 2.216 249 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 249 A C 2.110 179.567 177.584 -0.211 0.000 1.160 249 A CA 1.453 53.455 52.037 -0.058 0.000 0.725 249 A CB -0.581 18.435 19.000 0.028 0.000 0.784 249 A HN 0.317 nan 8.150 nan 0.000 0.472 250 T N -1.493 112.799 114.554 -0.436 0.000 3.163 250 T HA 0.198 4.548 4.350 -0.000 0.000 0.252 250 T C 0.682 174.890 174.700 -0.820 0.000 1.056 250 T CA -0.034 61.426 62.100 -1.067 0.000 0.947 250 T CB -0.490 67.926 68.868 -0.754 0.000 1.016 250 T HN 0.691 nan 8.240 nan 0.000 0.554 251 K N 0.000 119.928 120.400 -0.786 0.000 2.780 251 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 251 K CA 0.000 55.730 56.287 -0.928 0.000 0.838 251 K CB 0.000 32.104 32.500 -0.660 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543