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 2vav_1_D DATA FIRST_RESID 5 DATA SEQUENCE IANRFEASLD AQDIARISLF TLESGVILRD VPVAYKSWGR MNVSRDNCVI DATA SEQUENCE VCHTLTSSAH VTSWWPTLFG QGRAFDTSRY FIICLNYLGS PFGSAGPCSP DATA SEQUENCE DPDAXXQRPY GAKFPRTTIR DDVRIHRQVL DRLGVRQIAA VVGAXMGGMH DATA SEQUENCE TLEWAFFGPE YVRKIVPIAT SCRQSGWCAA WFETQRQCIY DDPKYLDGEY DATA SEQUENCE DVDDQPVRGL ETARKIANLT YKSKPAMDER FHMXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXQPIEAV SSYLRYQAQK FAASFDANCY IAMTLKFDTH DATA SEQUENCE DISRGRAGSI PEALAMITQP ALIICARSDG LYSFDEHVEM GRSIPNSRLC DATA SEQUENCE VVDTNEGHDF FVMEADKVND AVRGFLDQ 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.105 176.117 -0.019 0.000 1.063 5 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 5 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 6 A N 4.354 127.160 122.820 -0.024 0.000 2.282 6 A HA 0.843 5.163 4.320 -0.000 0.000 0.319 6 A C -0.280 177.284 177.584 -0.033 0.000 1.121 6 A CA -0.360 51.660 52.037 -0.029 0.000 0.836 6 A CB 0.858 19.835 19.000 -0.038 0.000 1.146 6 A HN 0.673 nan 8.150 nan 0.000 0.494 7 N N -0.256 118.422 118.700 -0.037 0.000 2.549 7 N HA 0.141 4.881 4.740 -0.000 0.000 0.281 7 N C 0.648 176.098 175.510 -0.100 0.000 1.084 7 N CA -0.537 52.492 53.050 -0.035 0.000 0.862 7 N CB 1.245 39.743 38.487 0.018 0.000 1.333 7 N HN 0.673 nan 8.380 nan 0.000 0.523 8 R N 2.349 122.684 120.500 -0.274 0.000 2.189 8 R HA 0.044 4.384 4.340 -0.000 0.000 0.218 8 R C 0.534 176.618 176.300 -0.360 0.000 1.074 8 R CA 1.058 56.941 56.100 -0.362 0.000 0.991 8 R CB -0.377 29.633 30.300 -0.485 0.000 0.883 8 R HN 0.340 nan 8.270 nan 0.000 0.457 9 F N 1.748 121.661 119.950 -0.063 0.000 2.128 9 F HA -0.005 4.522 4.527 -0.000 0.000 0.295 9 F C 2.730 178.591 175.800 0.102 0.000 1.100 9 F CA 1.334 59.303 58.000 -0.053 0.000 1.260 9 F CB -0.382 38.413 39.000 -0.341 0.000 1.009 9 F HN 0.097 nan 8.300 nan 0.000 0.476 10 E N 1.063 121.395 120.200 0.220 0.000 2.077 10 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 10 E C 2.281 178.953 176.600 0.121 0.000 0.989 10 E CA 1.069 57.593 56.400 0.207 0.000 0.800 10 E CB -0.227 29.544 29.700 0.118 0.000 0.746 10 E HN 0.308 nan 8.360 nan 0.000 0.452 11 A N 0.867 123.716 122.820 0.048 0.000 2.076 11 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 11 A C 2.219 179.806 177.584 0.005 0.000 1.160 11 A CA 1.801 53.842 52.037 0.006 0.000 0.653 11 A CB -0.581 18.398 19.000 -0.034 0.000 0.801 11 A HN 0.427 nan 8.150 nan 0.000 0.455 12 S N -1.174 114.546 115.700 0.033 0.000 2.593 12 S HA 0.368 4.838 4.470 -0.000 0.000 0.217 12 S C 0.473 175.067 174.600 -0.011 0.000 0.966 12 S CA -0.392 57.819 58.200 0.019 0.000 0.914 12 S CB -0.499 62.733 63.200 0.053 0.000 0.776 12 S HN 0.365 nan 8.310 nan 0.000 0.523 13 L N 1.777 122.987 121.223 -0.023 0.000 2.416 13 L HA 0.446 4.786 4.340 -0.000 0.000 0.262 13 L C 0.264 177.024 176.870 -0.183 0.000 1.093 13 L CA -1.069 53.678 54.840 -0.156 0.000 0.801 13 L CB 0.355 42.339 42.059 -0.125 0.000 1.191 13 L HN 0.095 nan 8.230 nan 0.000 0.459 14 D N 0.293 120.491 120.400 -0.337 0.000 2.372 14 D HA 0.216 4.856 4.640 -0.000 0.000 0.243 14 D C 0.138 176.398 176.300 -0.067 0.000 1.297 14 D CA -0.146 53.741 54.000 -0.189 0.000 0.958 14 D CB 0.484 41.176 40.800 -0.179 0.000 1.114 14 D HN 0.589 nan 8.370 nan 0.000 0.496 15 A N 0.047 122.857 122.820 -0.016 0.000 2.498 15 A HA 0.353 4.673 4.320 -0.000 0.000 0.239 15 A C 0.263 177.857 177.584 0.016 0.000 1.068 15 A CA 0.183 52.214 52.037 -0.011 0.000 0.766 15 A CB -0.037 18.940 19.000 -0.039 0.000 1.003 15 A HN 0.526 nan 8.150 nan 0.000 0.497 16 Q N 0.796 120.558 119.800 -0.064 0.000 2.648 16 Q HA 0.557 4.897 4.340 -0.000 0.000 0.300 16 Q C -1.770 174.052 176.000 -0.297 0.000 0.954 16 Q CA -1.087 54.595 55.803 -0.203 0.000 0.757 16 Q CB 1.190 29.838 28.738 -0.151 0.000 1.482 16 Q HN 0.560 nan 8.270 nan 0.000 0.437 17 D N 0.593 120.649 120.400 -0.574 0.000 2.268 17 D HA 0.538 5.178 4.640 -0.000 0.000 0.249 17 D C -0.369 175.608 176.300 -0.538 0.000 1.008 17 D CA -0.275 53.338 54.000 -0.646 0.000 0.939 17 D CB 1.474 41.632 40.800 -1.070 0.000 1.170 17 D HN 0.375 nan 8.370 nan 0.000 0.468 18 I N 0.876 121.316 120.570 -0.215 0.000 2.466 18 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 18 I C -0.082 176.112 176.117 0.129 0.000 1.026 18 I CA -0.784 60.510 61.300 -0.010 0.000 1.078 18 I CB 1.325 39.330 38.000 0.009 0.000 1.249 18 I HN 0.264 nan 8.210 nan 0.000 0.429 19 A N 7.542 130.508 122.820 0.243 0.000 2.312 19 A HA 0.808 5.128 4.320 -0.000 0.000 0.328 19 A C -0.179 177.487 177.584 0.136 0.000 1.158 19 A CA -0.740 51.418 52.037 0.201 0.000 0.821 19 A CB 1.021 20.145 19.000 0.206 0.000 1.170 19 A HN 0.715 nan 8.150 nan 0.000 0.490 20 R N 2.399 122.964 120.500 0.109 0.000 2.360 20 R HA 0.426 4.766 4.340 -0.000 0.000 0.318 20 R C -1.246 175.111 176.300 0.096 0.000 0.950 20 R CA -0.597 55.562 56.100 0.098 0.000 0.837 20 R CB 1.142 31.492 30.300 0.083 0.000 1.165 20 R HN 0.521 nan 8.270 nan 0.000 0.458 21 I N 3.094 123.726 120.570 0.104 0.000 2.304 21 I HA 0.026 4.196 4.170 -0.000 0.000 0.291 21 I C 1.756 177.949 176.117 0.126 0.000 1.018 21 I CA -0.012 61.356 61.300 0.113 0.000 1.260 21 I CB 1.421 39.489 38.000 0.114 0.000 1.390 21 I HN 0.711 nan 8.210 nan 0.000 0.475 22 S N 7.177 122.943 115.700 0.111 0.000 2.406 22 S HA 0.110 4.580 4.470 -0.000 0.000 0.228 22 S C 0.579 175.246 174.600 0.113 0.000 1.020 22 S CA 0.436 58.696 58.200 0.100 0.000 0.965 22 S CB 0.064 63.309 63.200 0.075 0.000 0.798 22 S HN 0.566 nan 8.310 nan 0.000 0.488 23 L N 0.469 121.770 121.223 0.130 0.000 2.470 23 L HA 0.625 4.965 4.340 -0.000 0.000 0.268 23 L C -1.567 175.428 176.870 0.208 0.000 0.964 23 L CA -0.702 54.218 54.840 0.133 0.000 0.839 23 L CB 2.288 44.393 42.059 0.076 0.000 1.276 23 L HN 0.268 nan 8.230 nan 0.000 0.403 24 F N 1.394 121.368 119.950 0.039 0.000 2.562 24 F HA 0.450 4.977 4.527 -0.000 0.000 0.319 24 F C -0.247 175.557 175.800 0.006 0.000 1.154 24 F CA -0.223 57.795 58.000 0.029 0.000 0.931 24 F CB 2.001 41.028 39.000 0.046 0.000 1.198 24 F HN 0.274 nan 8.300 nan 0.000 0.444 25 T N 7.184 121.302 114.554 -0.726 0.000 2.727 25 T HA 0.393 4.743 4.350 -0.000 0.000 0.298 25 T C 0.276 174.559 174.700 -0.695 0.000 0.942 25 T CA -0.369 61.413 62.100 -0.530 0.000 0.997 25 T CB 0.235 68.893 68.868 -0.350 0.000 0.917 25 T HN 0.393 nan 8.240 nan 0.000 0.487 26 L N 3.221 124.243 121.223 -0.335 0.000 2.483 26 L HA 0.118 4.458 4.340 -0.000 0.000 0.275 26 L C 2.160 178.926 176.870 -0.174 0.000 1.220 26 L CA -0.202 54.538 54.840 -0.166 0.000 0.833 26 L CB 0.421 42.434 42.059 -0.078 0.000 1.102 26 L HN 0.768 nan 8.230 nan 0.000 0.490 27 E N 0.153 120.284 120.200 -0.115 0.000 2.472 27 E HA -0.171 4.179 4.350 -0.000 0.000 0.200 27 E C 1.475 178.018 176.600 -0.094 0.000 1.046 27 E CA 1.061 57.395 56.400 -0.110 0.000 0.871 27 E CB 0.064 29.709 29.700 -0.093 0.000 0.806 27 E HN 0.735 nan 8.360 nan 0.000 0.533 28 S N -0.419 115.228 115.700 -0.089 0.000 2.489 28 S HA 0.179 4.649 4.470 -0.000 0.000 0.228 28 S C 1.759 176.310 174.600 -0.081 0.000 0.995 28 S CA 0.437 58.590 58.200 -0.078 0.000 0.934 28 S CB 0.069 63.223 63.200 -0.076 0.000 0.771 28 S HN 0.617 nan 8.310 nan 0.000 0.522 29 G N 0.190 108.931 108.800 -0.099 0.000 2.194 29 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 29 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 29 G C 0.070 174.915 174.900 -0.092 0.000 0.987 29 G CA -0.095 44.948 45.100 -0.096 0.000 0.635 29 G HN 0.671 nan 8.290 nan 0.000 0.520 30 V N 1.758 121.615 119.914 -0.094 0.000 2.655 30 V HA 0.406 4.526 4.120 -0.000 0.000 0.300 30 V C 0.961 177.002 176.094 -0.088 0.000 1.044 30 V CA 0.320 62.567 62.300 -0.087 0.000 1.095 30 V CB 1.342 33.102 31.823 -0.104 0.000 0.952 30 V HN 0.319 nan 8.190 nan 0.000 0.485 31 I N 5.621 126.157 120.570 -0.056 0.000 2.339 31 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 31 I C -0.173 175.956 176.117 0.020 0.000 0.994 31 I CA -0.118 61.162 61.300 -0.033 0.000 1.191 31 I CB 1.238 39.224 38.000 -0.024 0.000 1.343 31 I HN 0.392 nan 8.210 nan 0.000 0.458 32 L N 6.821 128.086 121.223 0.070 0.000 2.343 32 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 32 L C -0.092 176.880 176.870 0.170 0.000 1.056 32 L CA -0.664 54.260 54.840 0.139 0.000 0.804 32 L CB 1.228 43.393 42.059 0.177 0.000 1.203 32 L HN 0.552 nan 8.230 nan 0.000 0.440 33 R N 0.707 121.320 120.500 0.188 0.000 2.750 33 R HA 0.288 4.628 4.340 -0.000 0.000 0.281 33 R C -0.884 175.514 176.300 0.164 0.000 0.972 33 R CA -0.874 55.317 56.100 0.151 0.000 0.912 33 R CB 1.332 31.698 30.300 0.110 0.000 1.187 33 R HN 0.603 nan 8.270 nan 0.000 0.464 34 D N 0.991 121.471 120.400 0.133 0.000 2.737 34 D HA -0.135 4.505 4.640 -0.000 0.000 0.238 34 D C -1.224 175.164 176.300 0.146 0.000 1.157 34 D CA 0.513 54.584 54.000 0.118 0.000 0.694 34 D CB -0.311 40.542 40.800 0.088 0.000 1.021 34 D HN 0.177 nan 8.370 nan 0.000 0.420 35 V N 2.361 122.370 119.914 0.157 0.000 2.368 35 V HA 0.420 4.540 4.120 -0.000 0.000 0.266 35 V C -1.501 174.678 176.094 0.141 0.000 1.045 35 V CA -1.160 61.245 62.300 0.176 0.000 0.899 35 V CB 1.217 33.142 31.823 0.171 0.000 1.006 35 V HN 0.246 nan 8.190 nan 0.000 0.470 36 P HA 0.278 nan 4.420 nan 0.000 0.280 36 P C -0.850 176.527 177.300 0.127 0.000 1.244 36 P CA -0.179 62.993 63.100 0.120 0.000 0.784 36 P CB 1.679 33.442 31.700 0.105 0.000 0.913 37 V N 2.921 122.918 119.914 0.139 0.000 2.409 37 V HA 0.503 4.623 4.120 -0.000 0.000 0.290 37 V C 0.483 176.689 176.094 0.186 0.000 1.017 37 V CA -0.840 61.561 62.300 0.168 0.000 0.841 37 V CB 1.173 33.104 31.823 0.179 0.000 1.003 37 V HN 0.714 nan 8.190 nan 0.000 0.426 38 A N 5.496 128.400 122.820 0.140 0.000 2.316 38 A HA 0.922 5.242 4.320 -0.000 0.000 0.284 38 A C -0.758 176.886 177.584 0.099 0.000 1.115 38 A CA -0.204 51.876 52.037 0.072 0.000 0.812 38 A CB 0.638 19.663 19.000 0.043 0.000 1.064 38 A HN 1.299 nan 8.150 nan 0.000 0.489 39 Y N -1.022 119.207 120.300 -0.117 0.000 2.656 39 Y HA 0.796 5.346 4.550 -0.000 0.000 0.334 39 Y C -1.030 174.681 175.900 -0.314 0.000 1.179 39 Y CA -1.465 56.512 58.100 -0.206 0.000 1.050 39 Y CB 1.237 39.587 38.460 -0.182 0.000 1.308 39 Y HN 0.618 nan 8.280 nan 0.000 0.456 40 K N 1.389 121.600 120.400 -0.314 0.000 2.501 40 K HA 0.759 5.079 4.320 -0.000 0.000 0.252 40 K C -1.593 174.526 176.600 -0.801 0.000 0.934 40 K CA -0.198 55.664 56.287 -0.708 0.000 0.797 40 K CB 2.182 34.062 32.500 -1.032 0.000 1.270 40 K HN 1.045 nan 8.250 nan 0.000 0.431 41 S N 2.271 117.455 115.700 -0.861 0.000 2.632 41 S HA 0.765 5.235 4.470 -0.000 0.000 0.289 41 S C -1.154 172.960 174.600 -0.810 0.000 1.115 41 S CA -0.930 56.833 58.200 -0.729 0.000 0.889 41 S CB 1.040 63.981 63.200 -0.432 0.000 1.116 41 S HN 0.524 nan 8.310 nan 0.000 0.486 42 W N 0.093 121.313 121.300 -0.133 0.000 3.138 42 W HA 0.571 5.231 4.660 -0.000 0.000 0.331 42 W C 0.523 177.086 176.519 0.073 0.000 1.166 42 W CA 0.014 57.362 57.345 0.005 0.000 1.212 42 W CB 1.568 31.067 29.460 0.066 0.000 1.399 42 W HN 1.459 nan 8.180 nan 0.000 0.514 43 G N 2.108 111.110 108.800 0.338 0.000 2.725 43 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 43 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 43 G C -1.109 174.009 174.900 0.364 0.000 1.357 43 G CA -0.804 44.478 45.100 0.305 0.000 0.866 43 G HN 0.519 nan 8.290 nan 0.000 0.548 44 R N -0.921 119.761 120.500 0.303 0.000 2.686 44 R HA 0.562 4.902 4.340 -0.000 0.000 0.286 44 R C 0.520 176.899 176.300 0.131 0.000 0.969 44 R CA -0.978 55.239 56.100 0.194 0.000 0.898 44 R CB 1.430 31.781 30.300 0.086 0.000 1.183 44 R HN 0.592 nan 8.270 nan 0.000 0.456 45 M N 2.912 122.435 119.600 -0.128 0.000 2.245 45 M HA 0.028 4.508 4.480 -0.000 0.000 0.344 45 M C 0.431 176.691 176.300 -0.067 0.000 1.170 45 M CA -0.067 55.135 55.300 -0.164 0.000 1.135 45 M CB 0.463 32.822 32.600 -0.402 0.000 1.574 45 M HN 0.626 nan 8.290 nan 0.000 0.452 46 N N 2.090 120.773 118.700 -0.029 0.000 2.327 46 N HA 0.093 4.833 4.740 -0.000 0.000 0.257 46 N C 0.492 175.979 175.510 -0.038 0.000 1.281 46 N CA -0.631 52.403 53.050 -0.026 0.000 0.942 46 N CB 0.074 38.552 38.487 -0.015 0.000 1.199 46 N HN 0.421 nan 8.380 nan 0.000 0.532 47 V N -0.557 119.339 119.914 -0.029 0.000 2.407 47 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 47 V C 2.312 178.390 176.094 -0.026 0.000 1.055 47 V CA 2.091 64.374 62.300 -0.028 0.000 1.049 47 V CB -0.933 30.878 31.823 -0.020 0.000 0.662 47 V HN 0.783 nan 8.190 nan 0.000 0.455 48 S N -1.139 114.549 115.700 -0.019 0.000 2.522 48 S HA -0.012 4.458 4.470 -0.000 0.000 0.227 48 S C 1.003 175.597 174.600 -0.011 0.000 0.986 48 S CA 0.090 58.284 58.200 -0.011 0.000 0.929 48 S CB -0.259 62.938 63.200 -0.004 0.000 0.769 48 S HN 0.613 nan 8.310 nan 0.000 0.529 49 R N 0.885 121.371 120.500 -0.024 0.000 3.516 49 R HA -0.158 4.182 4.340 -0.000 0.000 0.271 49 R C -0.766 175.532 176.300 -0.003 0.000 1.098 49 R CA 1.051 57.130 56.100 -0.035 0.000 0.732 49 R CB -2.357 27.911 30.300 -0.052 0.000 1.152 49 R HN 0.539 nan 8.270 nan 0.000 0.455 50 D N -0.755 119.654 120.400 0.014 0.000 2.513 50 D HA -0.024 4.616 4.640 -0.000 0.000 0.222 50 D C 0.516 176.849 176.300 0.054 0.000 1.210 50 D CA -0.290 53.724 54.000 0.023 0.000 0.825 50 D CB -0.108 40.703 40.800 0.018 0.000 1.037 50 D HN 0.340 nan 8.370 nan 0.000 0.506 51 N N 0.374 119.134 118.700 0.099 0.000 2.376 51 N HA 0.034 4.774 4.740 -0.000 0.000 0.249 51 N C -0.502 175.174 175.510 0.276 0.000 1.140 51 N CA -0.595 52.581 53.050 0.210 0.000 0.870 51 N CB -0.748 37.843 38.487 0.174 0.000 1.124 51 N HN 0.139 nan 8.380 nan 0.000 0.505 52 C N 1.018 120.415 119.300 0.163 0.000 2.499 52 C HA 0.522 4.982 4.460 -0.000 0.000 0.386 52 C C 0.050 175.008 174.990 -0.053 0.000 1.293 52 C CA -0.319 58.788 59.018 0.149 0.000 1.884 52 C CB -0.539 27.284 27.740 0.137 0.000 2.509 52 C HN 0.258 nan 8.230 nan 0.000 0.566 53 V N 8.588 128.422 119.914 -0.133 0.000 2.384 53 V HA 0.404 4.523 4.120 -0.000 0.000 0.287 53 V C 0.119 176.026 176.094 -0.312 0.000 1.020 53 V CA -0.218 61.915 62.300 -0.278 0.000 0.850 53 V CB 1.374 32.968 31.823 -0.383 0.000 0.987 53 V HN 0.750 nan 8.190 nan 0.000 0.436 54 I N 5.349 125.713 120.570 -0.344 0.000 2.331 54 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 54 I C -0.379 175.565 176.117 -0.288 0.000 0.998 54 I CA -0.526 60.553 61.300 -0.368 0.000 1.267 54 I CB 1.698 39.336 38.000 -0.604 0.000 1.386 54 I HN 0.272 nan 8.210 nan 0.000 0.476 55 V N 5.803 125.577 119.914 -0.233 0.000 2.417 55 V HA 0.293 4.413 4.120 -0.000 0.000 0.291 55 V C -0.261 175.852 176.094 0.032 0.000 1.024 55 V CA -0.602 61.620 62.300 -0.132 0.000 0.861 55 V CB 1.442 33.089 31.823 -0.294 0.000 0.985 55 V HN 0.800 nan 8.190 nan 0.000 0.436 56 C N 5.097 124.476 119.300 0.131 0.000 2.295 56 C HA 0.623 5.083 4.460 -0.000 0.000 0.331 56 C C 0.551 175.660 174.990 0.199 0.000 1.280 56 C CA -0.747 58.370 59.018 0.165 0.000 1.746 56 C CB -0.403 27.504 27.740 0.277 0.000 2.328 56 C HN 1.077 nan 8.230 nan 0.000 0.521 57 H N 0.642 119.770 119.070 0.097 0.000 2.437 57 H HA 0.667 5.223 4.556 -0.000 0.000 0.338 57 H C 0.457 175.843 175.328 0.097 0.000 1.495 57 H CA -0.201 55.942 56.048 0.157 0.000 1.453 57 H CB 0.033 29.875 29.762 0.133 0.000 1.707 57 H HN 0.584 nan 8.280 nan 0.000 0.655 58 T N -1.707 112.936 114.554 0.148 0.000 2.912 58 T HA 0.167 4.517 4.350 -0.000 0.000 0.280 58 T C 1.321 176.145 174.700 0.206 0.000 0.989 58 T CA -0.440 61.661 62.100 0.002 0.000 0.995 58 T CB 1.020 69.683 68.868 -0.341 0.000 1.077 58 T HN 0.630 nan 8.240 nan 0.000 0.531 59 L N 1.245 122.535 121.223 0.110 0.000 2.010 59 L HA -0.123 4.217 4.340 -0.000 0.000 0.219 59 L C 2.230 179.223 176.870 0.205 0.000 1.077 59 L CA 2.951 57.847 54.840 0.094 0.000 0.773 59 L CB -1.149 40.943 42.059 0.055 0.000 0.892 59 L HN 1.073 nan 8.230 nan 0.000 0.436 60 T N -4.134 110.512 114.554 0.153 0.000 3.085 60 T HA 0.262 4.612 4.350 -0.000 0.000 0.264 60 T C 0.738 175.678 174.700 0.399 0.000 1.019 60 T CA 0.220 62.448 62.100 0.214 0.000 0.910 60 T CB -0.464 68.391 68.868 -0.022 0.000 1.059 60 T HN 0.485 nan 8.240 nan 0.000 0.542 61 S N 1.818 117.622 115.700 0.174 0.000 2.669 61 S HA 0.634 5.104 4.470 -0.000 0.000 0.270 61 S C 0.514 174.967 174.600 -0.246 0.000 1.225 61 S CA -0.153 58.008 58.200 -0.064 0.000 0.991 61 S CB 1.269 64.294 63.200 -0.292 0.000 0.987 61 S HN 0.666 nan 8.310 nan 0.000 0.552 62 S N 1.156 116.572 115.700 -0.474 0.000 2.719 62 S HA 0.674 5.144 4.470 -0.000 0.000 0.285 62 S C 1.264 175.587 174.600 -0.463 0.000 1.137 62 S CA -0.361 57.514 58.200 -0.542 0.000 1.012 62 S CB 0.415 63.254 63.200 -0.603 0.000 1.134 62 S HN 1.372 nan 8.310 nan 0.000 0.544 63 A N -0.614 122.050 122.820 -0.260 0.000 2.216 63 A HA 0.065 4.385 4.320 -0.000 0.000 0.214 63 A C 0.530 178.064 177.584 -0.085 0.000 1.160 63 A CA 0.779 52.720 52.037 -0.160 0.000 0.725 63 A CB -1.162 17.724 19.000 -0.190 0.000 0.784 63 A HN 0.829 nan 8.150 nan 0.000 0.472 64 H N -0.610 118.471 119.070 0.018 0.000 2.923 64 H HA 0.318 4.874 4.556 -0.000 0.000 0.251 64 H C 1.140 176.499 175.328 0.051 0.000 1.741 64 H CA -0.125 55.983 56.048 0.101 0.000 1.387 64 H CB 0.235 30.000 29.762 0.005 0.000 1.740 64 H HN 0.052 nan 8.280 nan 0.000 0.544 65 V N 1.317 121.275 119.914 0.074 0.000 2.490 65 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 65 V C 2.233 177.966 176.094 -0.603 0.000 1.061 65 V CA 2.296 64.353 62.300 -0.406 0.000 1.064 65 V CB -0.554 31.180 31.823 -0.149 0.000 0.670 65 V HN 0.830 nan 8.190 nan 0.000 0.461 66 T N -1.306 112.917 114.554 -0.551 0.000 2.946 66 T HA -0.191 4.159 4.350 -0.000 0.000 0.271 66 T C 1.807 176.372 174.700 -0.225 0.000 1.104 66 T CA 1.559 63.320 62.100 -0.565 0.000 1.114 66 T CB -0.484 68.028 68.868 -0.594 0.000 0.867 66 T HN 0.644 nan 8.240 nan 0.000 0.513 67 S N 0.203 115.818 115.700 -0.143 0.000 2.528 67 S HA 0.056 4.526 4.470 -0.000 0.000 0.219 67 S C 1.714 176.397 174.600 0.139 0.000 0.985 67 S CA -0.033 58.181 58.200 0.024 0.000 0.914 67 S CB -0.640 62.611 63.200 0.086 0.000 0.776 67 S HN 0.913 nan 8.310 nan 0.000 0.526 68 W N -2.279 119.067 121.300 0.078 0.000 2.835 68 W HA 0.483 5.143 4.660 -0.000 0.000 0.278 68 W C -0.205 176.439 176.519 0.209 0.000 1.075 68 W CA -0.532 56.854 57.345 0.068 0.000 1.439 68 W CB -0.255 29.183 29.460 -0.036 0.000 0.927 68 W HN 0.273 nan 8.180 nan 0.000 0.604 69 W N 4.166 125.238 121.300 -0.381 0.000 2.410 69 W HA 0.329 4.989 4.660 -0.000 0.000 0.400 69 W C -1.495 175.010 176.519 -0.023 0.000 0.777 69 W CA -2.890 54.345 57.345 -0.184 0.000 2.632 69 W CB -0.522 28.735 29.460 -0.338 0.000 1.504 69 W HN -0.186 nan 8.180 nan 0.000 0.757 70 P HA -0.141 nan 4.420 nan 0.000 0.220 70 P C 1.521 178.894 177.300 0.122 0.000 1.148 70 P CA 2.027 65.185 63.100 0.097 0.000 0.803 70 P CB -0.183 31.540 31.700 0.039 0.000 0.782 71 T N -3.812 110.782 114.554 0.066 0.000 3.113 71 T HA 0.074 4.424 4.350 -0.000 0.000 0.256 71 T C 1.583 176.209 174.700 -0.123 0.000 1.131 71 T CA 0.180 62.273 62.100 -0.012 0.000 1.074 71 T CB -0.872 67.982 68.868 -0.024 0.000 0.944 71 T HN -0.111 nan 8.240 nan 0.000 0.516 72 L N -0.168 120.930 121.223 -0.208 0.000 2.478 72 L HA 0.415 4.755 4.340 -0.000 0.000 0.223 72 L C -0.081 176.436 176.870 -0.587 0.000 1.140 72 L CA 0.556 55.043 54.840 -0.587 0.000 0.842 72 L CB -0.425 40.988 42.059 -1.077 0.000 0.953 72 L HN 0.258 nan 8.230 nan 0.000 0.452 73 F N -0.529 119.297 119.950 -0.207 0.000 2.420 73 F HA 0.629 5.156 4.527 -0.000 0.000 0.342 73 F C 0.922 176.656 175.800 -0.111 0.000 1.113 73 F CA -0.299 57.611 58.000 -0.149 0.000 1.059 73 F CB 1.246 40.099 39.000 -0.244 0.000 1.128 73 F HN -0.046 nan 8.300 nan 0.000 0.475 74 G N 2.112 110.955 108.800 0.072 0.000 2.347 74 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.477 74 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.477 74 G C -1.676 173.236 174.900 0.021 0.000 1.349 74 G CA -1.220 43.917 45.100 0.062 0.000 1.000 74 G HN 0.504 nan 8.290 nan 0.000 0.605 75 Q N 0.497 120.310 119.800 0.022 0.000 2.283 75 Q HA 0.365 4.705 4.340 -0.000 0.000 0.301 75 Q C 1.649 177.640 176.000 -0.016 0.000 1.063 75 Q CA 2.188 57.993 55.803 0.005 0.000 0.952 75 Q CB 0.273 29.015 28.738 0.006 0.000 1.166 75 Q HN 2.502 nan 8.270 nan 0.000 0.381 76 G N 4.179 112.964 108.800 -0.025 0.000 2.189 76 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.267 76 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.267 76 G C 0.338 175.200 174.900 -0.064 0.000 0.975 76 G CA 0.605 45.682 45.100 -0.038 0.000 0.644 76 G HN 0.565 nan 8.290 nan 0.000 0.537 77 R N -0.262 120.188 120.500 -0.083 0.000 2.524 77 R HA 0.770 5.110 4.340 -0.000 0.000 0.236 77 R C 1.900 178.071 176.300 -0.215 0.000 1.240 77 R CA 0.092 56.095 56.100 -0.161 0.000 1.111 77 R CB -0.434 29.758 30.300 -0.181 0.000 1.436 77 R HN 0.408 nan 8.270 nan 0.000 0.573 78 A N 0.698 123.269 122.820 -0.416 0.000 1.855 78 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 78 A C 0.463 177.767 177.584 -0.465 0.000 1.191 78 A CA 1.233 52.937 52.037 -0.555 0.000 0.613 78 A CB -0.375 18.036 19.000 -0.981 0.000 0.829 78 A HN 0.397 nan 8.150 nan 0.000 0.442 79 F N 1.448 121.124 119.950 -0.457 0.000 2.425 79 F HA 0.296 4.823 4.527 -0.000 0.000 0.354 79 F C 0.006 175.672 175.800 -0.224 0.000 1.162 79 F CA -1.957 55.746 58.000 -0.494 0.000 1.250 79 F CB -0.182 38.140 39.000 -1.131 0.000 1.579 79 F HN 0.075 nan 8.300 nan 0.000 0.589 80 D N 1.947 122.459 120.400 0.188 0.000 2.374 80 D HA 0.019 4.659 4.640 -0.000 0.000 0.240 80 D C 1.344 177.762 176.300 0.198 0.000 1.229 80 D CA 0.146 54.241 54.000 0.159 0.000 0.895 80 D CB 0.959 41.832 40.800 0.122 0.000 1.046 80 D HN 0.509 nan 8.370 nan 0.000 0.498 81 T N -0.080 114.578 114.554 0.173 0.000 3.098 81 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 81 T C 1.699 176.476 174.700 0.129 0.000 1.145 81 T CA 0.450 62.669 62.100 0.199 0.000 1.092 81 T CB 0.088 69.094 68.868 0.229 0.000 0.908 81 T HN 0.131 nan 8.240 nan 0.000 0.526 82 S N 1.283 117.021 115.700 0.062 0.000 2.436 82 S HA 0.119 4.589 4.470 -0.000 0.000 0.228 82 S C 2.094 176.659 174.600 -0.059 0.000 1.014 82 S CA 0.342 58.546 58.200 0.007 0.000 0.950 82 S CB -0.025 63.165 63.200 -0.016 0.000 0.784 82 S HN 0.577 nan 8.310 nan 0.000 0.504 83 R N -1.141 119.268 120.500 -0.152 0.000 2.221 83 R HA 0.274 4.614 4.340 -0.000 0.000 0.195 83 R C -0.345 175.701 176.300 -0.423 0.000 0.956 83 R CA 0.381 56.236 56.100 -0.408 0.000 1.064 83 R CB 0.370 30.211 30.300 -0.764 0.000 1.049 83 R HN 0.344 nan 8.270 nan 0.000 0.534 84 Y N -0.987 119.359 120.300 0.076 0.000 2.602 84 Y HA 0.334 4.884 4.550 -0.000 0.000 0.342 84 Y C -0.767 175.247 175.900 0.190 0.000 1.029 84 Y CA -1.506 56.656 58.100 0.104 0.000 1.080 84 Y CB 1.377 39.874 38.460 0.062 0.000 1.284 84 Y HN -0.197 nan 8.280 nan 0.000 0.485 85 F N 4.279 124.360 119.950 0.220 0.000 2.313 85 F HA 0.489 5.016 4.527 -0.000 0.000 0.369 85 F C -1.042 174.835 175.800 0.129 0.000 1.109 85 F CA -1.201 56.888 58.000 0.147 0.000 1.132 85 F CB 0.023 39.071 39.000 0.079 0.000 1.291 85 F HN 0.176 nan 8.300 nan 0.000 0.496 86 I N 7.865 128.340 120.570 -0.158 0.000 2.365 86 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 86 I C -0.160 175.786 176.117 -0.285 0.000 1.004 86 I CA -0.578 60.630 61.300 -0.154 0.000 1.311 86 I CB 1.167 39.215 38.000 0.080 0.000 1.401 86 I HN 0.613 nan 8.210 nan 0.000 0.491 87 I N 5.990 126.371 120.570 -0.315 0.000 2.619 87 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 87 I C -1.389 174.657 176.117 -0.118 0.000 1.100 87 I CA -0.322 60.800 61.300 -0.297 0.000 1.043 87 I CB 2.205 39.926 38.000 -0.465 0.000 1.239 87 I HN 0.683 nan 8.210 nan 0.000 0.420 88 C N 8.185 127.467 119.300 -0.029 0.000 2.340 88 C HA 0.712 5.172 4.460 -0.000 0.000 0.323 88 C C -0.884 174.073 174.990 -0.056 0.000 1.260 88 C CA -0.515 58.506 59.018 0.004 0.000 1.464 88 C CB 0.374 28.209 27.740 0.158 0.000 2.156 88 C HN 0.658 nan 8.230 nan 0.000 0.476 89 L N 5.679 126.811 121.223 -0.151 0.000 2.325 89 L HA 0.516 4.856 4.340 -0.000 0.000 0.278 89 L C 0.519 177.258 176.870 -0.219 0.000 1.023 89 L CA 0.016 54.679 54.840 -0.296 0.000 0.811 89 L CB 0.857 42.420 42.059 -0.827 0.000 1.249 89 L HN 0.701 nan 8.230 nan 0.000 0.431 90 N N 1.147 119.832 118.700 -0.024 0.000 2.514 90 N HA 0.174 4.914 4.740 -0.000 0.000 0.277 90 N C -1.026 174.638 175.510 0.257 0.000 1.126 90 N CA -0.474 52.678 53.050 0.169 0.000 0.978 90 N CB 0.579 39.169 38.487 0.171 0.000 1.106 90 N HN 0.443 nan 8.380 nan 0.000 0.461 91 Y N 2.031 122.552 120.300 0.368 0.000 2.397 91 Y HA 0.091 4.641 4.550 -0.000 0.000 0.335 91 Y C 0.818 176.809 175.900 0.150 0.000 1.213 91 Y CA -0.886 57.325 58.100 0.185 0.000 1.391 91 Y CB 0.688 39.150 38.460 0.003 0.000 1.293 91 Y HN 0.256 nan 8.280 nan 0.000 0.557 92 L N 2.291 123.680 121.223 0.277 0.000 2.490 92 L HA 0.114 4.454 4.340 -0.000 0.000 0.274 92 L C 1.197 178.148 176.870 0.134 0.000 1.201 92 L CA 1.095 56.048 54.840 0.188 0.000 0.869 92 L CB -0.029 42.178 42.059 0.247 0.000 1.123 92 L HN 1.116 nan 8.230 nan 0.000 0.484 93 G N 1.525 110.252 108.800 -0.122 0.000 2.218 93 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 93 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 93 G C 0.278 175.096 174.900 -0.138 0.000 0.994 93 G CA 0.101 45.102 45.100 -0.164 0.000 0.637 93 G HN 0.650 nan 8.290 nan 0.000 0.505 94 S N 1.361 117.028 115.700 -0.055 0.000 2.610 94 S HA 0.637 5.107 4.470 -0.000 0.000 0.273 94 S C -0.862 173.572 174.600 -0.278 0.000 1.274 94 S CA -0.719 57.461 58.200 -0.034 0.000 1.023 94 S CB 1.696 65.024 63.200 0.213 0.000 0.962 94 S HN 0.093 nan 8.310 nan 0.000 0.523 95 P HA 0.140 nan 4.420 nan 0.000 0.245 95 P C -0.112 176.849 177.300 -0.566 0.000 1.212 95 P CA 0.416 63.044 63.100 -0.787 0.000 0.774 95 P CB -0.141 30.677 31.700 -1.469 0.000 0.999 96 F N 0.009 119.932 119.950 -0.045 0.000 2.819 96 F HA 0.489 5.016 4.527 -0.000 0.000 0.294 96 F C 1.772 177.588 175.800 0.027 0.000 1.166 96 F CA 0.222 58.233 58.000 0.017 0.000 1.374 96 F CB 0.077 39.096 39.000 0.031 0.000 0.956 96 F HN 0.078 nan 8.300 nan 0.000 0.509 97 G N -1.014 107.860 108.800 0.124 0.000 2.796 97 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.198 97 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.198 97 G C 0.500 175.447 174.900 0.079 0.000 1.062 97 G CA -0.230 44.928 45.100 0.097 0.000 0.752 97 G HN 0.179 nan 8.290 nan 0.000 0.487 98 S N 1.200 116.956 115.700 0.093 0.000 2.600 98 S HA 0.619 5.089 4.470 -0.000 0.000 0.265 98 S C 0.923 175.544 174.600 0.034 0.000 1.325 98 S CA 0.234 58.493 58.200 0.098 0.000 1.002 98 S CB 1.234 64.528 63.200 0.158 0.000 0.921 98 S HN 1.630 nan 8.310 nan 0.000 0.554 99 A N 0.898 123.757 122.820 0.066 0.000 2.567 99 A HA 0.509 4.829 4.320 -0.000 0.000 0.240 99 A C 0.807 178.131 177.584 -0.433 0.000 1.053 99 A CA 0.596 52.646 52.037 0.022 0.000 0.755 99 A CB -0.813 18.332 19.000 0.241 0.000 0.978 99 A HN 1.123 nan 8.150 nan 0.000 0.507 100 G N 1.463 109.797 108.800 -0.777 0.000 2.430 100 G HA2 0.486 4.446 3.960 -0.000 0.000 0.300 100 G HA3 0.486 4.446 3.960 -0.000 0.000 0.300 100 G C -2.640 171.797 174.900 -0.773 0.000 1.330 100 G CA -0.113 44.125 45.100 -1.436 0.000 0.813 100 G HN 0.217 nan 8.290 nan 0.000 0.487 101 P HA -0.020 nan 4.420 nan 0.000 0.218 101 P C 1.592 178.885 177.300 -0.013 0.000 1.146 101 P CA 1.317 64.366 63.100 -0.084 0.000 0.820 101 P CB 0.166 31.840 31.700 -0.042 0.000 0.778 102 C N -1.456 117.795 119.300 -0.083 0.000 2.618 102 C HA 0.162 4.622 4.460 -0.000 0.000 0.264 102 C C 1.390 176.393 174.990 0.022 0.000 1.334 102 C CA 0.144 59.152 59.018 -0.016 0.000 1.731 102 C CB -1.505 26.214 27.740 -0.035 0.000 1.852 102 C HN 0.265 nan 8.230 nan 0.000 0.566 103 S N 0.824 116.561 115.700 0.061 0.000 2.608 103 S HA 0.545 5.015 4.470 -0.000 0.000 0.291 103 S C -3.078 171.571 174.600 0.082 0.000 1.146 103 S CA -1.308 56.948 58.200 0.093 0.000 1.043 103 S CB 0.965 64.235 63.200 0.116 0.000 1.037 103 S HN -0.007 nan 8.310 nan 0.000 0.520 104 P HA 0.151 nan 4.420 nan 0.000 0.266 104 P C -0.874 176.246 177.300 -0.300 0.000 1.195 104 P CA 0.096 63.137 63.100 -0.098 0.000 0.768 104 P CB 0.254 31.922 31.700 -0.053 0.000 0.838 105 D N 4.562 124.686 120.400 -0.460 0.000 2.316 105 D HA 0.085 4.725 4.640 -0.000 0.000 0.245 105 D C -1.228 174.868 176.300 -0.341 0.000 1.171 105 D CA -2.297 51.248 54.000 -0.758 0.000 0.856 105 D CB 0.701 41.162 40.800 -0.564 0.000 1.090 105 D HN 0.165 nan 8.370 nan 0.000 0.476 106 P HA -0.140 nan 4.420 nan 0.000 0.216 106 P C 0.059 177.319 177.300 -0.065 0.000 1.150 106 P CA 0.747 63.798 63.100 -0.081 0.000 0.843 106 P CB 0.248 31.949 31.700 0.003 0.000 0.787 107 D N 0.877 121.231 120.400 -0.076 0.000 2.892 107 D HA 0.310 4.950 4.640 -0.000 0.000 0.229 107 D C 0.854 177.115 176.300 -0.064 0.000 1.124 107 D CA 0.813 54.783 54.000 -0.051 0.000 1.060 107 D CB -0.582 40.199 40.800 -0.032 0.000 1.182 107 D HN 0.230 nan 8.370 nan 0.000 0.439 112 R N 0.453 120.912 120.500 -0.067 0.000 2.808 112 R HA 0.625 4.965 4.340 -0.000 0.000 0.272 112 R C -2.617 173.630 176.300 -0.088 0.000 0.995 112 R CA -1.741 54.321 56.100 -0.064 0.000 0.917 112 R CB 2.198 32.462 30.300 -0.061 0.000 1.217 112 R HN -0.036 nan 8.270 nan 0.000 0.471 113 P HA 0.141 nan 4.420 nan 0.000 0.276 113 P C -0.086 177.199 177.300 -0.024 0.000 1.244 113 P CA -0.275 62.800 63.100 -0.043 0.000 0.801 113 P CB 0.433 32.132 31.700 -0.002 0.000 1.006 114 Y N 1.186 121.510 120.300 0.040 0.000 2.193 114 Y HA -0.197 4.353 4.550 -0.000 0.000 0.285 114 Y C 2.181 178.109 175.900 0.048 0.000 1.166 114 Y CA 2.073 60.226 58.100 0.088 0.000 1.181 114 Y CB -1.012 37.582 38.460 0.223 0.000 0.976 114 Y HN 0.669 nan 8.280 nan 0.000 0.520 115 G N 0.205 109.102 108.800 0.162 0.000 2.634 115 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.309 115 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.309 115 G C 1.234 176.180 174.900 0.076 0.000 1.265 115 G CA 0.725 45.843 45.100 0.031 0.000 0.998 115 G HN 0.745 nan 8.290 nan 0.000 0.551 116 A N -0.777 122.051 122.820 0.012 0.000 2.216 116 A HA 0.215 4.535 4.320 -0.000 0.000 0.214 116 A C 2.017 179.664 177.584 0.104 0.000 1.160 116 A CA 2.187 54.258 52.037 0.056 0.000 0.725 116 A CB -0.204 18.785 19.000 -0.019 0.000 0.784 116 A HN 0.422 nan 8.150 nan 0.000 0.472 117 K N -1.050 119.430 120.400 0.134 0.000 2.374 117 K HA 0.176 4.496 4.320 -0.000 0.000 0.196 117 K C -0.220 176.479 176.600 0.165 0.000 1.023 117 K CA -0.420 55.948 56.287 0.135 0.000 1.103 117 K CB -0.365 32.211 32.500 0.127 0.000 0.848 117 K HN 0.510 nan 8.250 nan 0.000 0.528 118 F N 3.667 123.639 119.950 0.036 0.000 2.578 118 F HA 0.042 4.569 4.527 -0.000 0.000 0.381 118 F C -1.724 174.017 175.800 -0.099 0.000 1.069 118 F CA -1.631 56.281 58.000 -0.146 0.000 1.231 118 F CB 0.411 39.294 39.000 -0.196 0.000 1.086 118 F HN -0.034 nan 8.300 nan 0.000 0.564 119 P HA 0.012 nan 4.420 nan 0.000 0.270 119 P C -0.976 176.087 177.300 -0.394 0.000 1.223 119 P CA -0.441 62.366 63.100 -0.487 0.000 0.785 119 P CB 0.437 31.826 31.700 -0.518 0.000 0.923 120 R N 1.442 121.837 120.500 -0.175 0.000 2.449 120 R HA 0.211 4.551 4.340 -0.000 0.000 0.296 120 R C -0.422 175.824 176.300 -0.091 0.000 1.047 120 R CA 0.277 56.330 56.100 -0.079 0.000 1.018 120 R CB -0.217 30.059 30.300 -0.040 0.000 0.962 120 R HN 0.644 nan 8.270 nan 0.000 0.428 121 T N 0.586 115.125 114.554 -0.026 0.000 2.924 121 T HA 0.494 4.844 4.350 -0.000 0.000 0.291 121 T C 0.022 174.707 174.700 -0.024 0.000 1.045 121 T CA -0.711 61.386 62.100 -0.005 0.000 1.015 121 T CB 1.907 70.822 68.868 0.078 0.000 1.103 121 T HN 0.644 nan 8.240 nan 0.000 0.496 122 T N -0.559 113.970 114.554 -0.042 0.000 2.940 122 T HA 0.499 4.849 4.350 -0.000 0.000 0.288 122 T C 1.580 176.184 174.700 -0.160 0.000 1.045 122 T CA -1.167 60.877 62.100 -0.094 0.000 1.018 122 T CB 0.733 69.547 68.868 -0.089 0.000 1.151 122 T HN 0.429 nan 8.240 nan 0.000 0.529 123 I N 0.587 120.994 120.570 -0.271 0.000 2.145 123 I HA -0.209 3.961 4.170 -0.000 0.000 0.244 123 I C 2.715 178.619 176.117 -0.355 0.000 1.075 123 I CA 1.699 62.689 61.300 -0.516 0.000 1.332 123 I CB -1.246 36.374 38.000 -0.632 0.000 1.033 123 I HN 0.753 nan 8.210 nan 0.000 0.410 124 R N 0.540 120.895 120.500 -0.241 0.000 2.096 124 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 124 R C 1.926 178.156 176.300 -0.115 0.000 1.127 124 R CA 1.398 57.374 56.100 -0.205 0.000 0.968 124 R CB -0.301 29.892 30.300 -0.179 0.000 0.861 124 R HN 0.435 nan 8.270 nan 0.000 0.440 125 D N 0.762 121.137 120.400 -0.040 0.000 2.104 125 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 125 D C 1.441 177.720 176.300 -0.036 0.000 0.994 125 D CA 1.253 55.321 54.000 0.112 0.000 0.830 125 D CB -0.294 40.597 40.800 0.152 0.000 0.959 125 D HN 0.181 nan 8.370 nan 0.000 0.452 126 D N 0.224 120.539 120.400 -0.141 0.000 2.097 126 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 126 D C 2.344 178.359 176.300 -0.475 0.000 0.989 126 D CA 0.493 54.296 54.000 -0.329 0.000 0.827 126 D CB -0.234 40.520 40.800 -0.077 0.000 0.966 126 D HN 0.067 nan 8.370 nan 0.000 0.456 127 V N 0.887 120.618 119.914 -0.303 0.000 2.343 127 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 127 V C 2.530 178.443 176.094 -0.301 0.000 1.051 127 V CA 1.561 63.556 62.300 -0.508 0.000 1.036 127 V CB -0.313 31.075 31.823 -0.725 0.000 0.654 127 V HN 0.024 nan 8.190 nan 0.000 0.451 128 R N -0.462 119.974 120.500 -0.107 0.000 2.062 128 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 128 R C 2.238 178.591 176.300 0.088 0.000 1.136 128 R CA 1.636 57.816 56.100 0.133 0.000 0.948 128 R CB -0.514 29.958 30.300 0.287 0.000 0.845 128 R HN 0.476 nan 8.270 nan 0.000 0.430 129 I N 0.061 120.470 120.570 -0.267 0.000 2.286 129 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 129 I C 1.536 177.649 176.117 -0.007 0.000 1.115 129 I CA 1.579 62.594 61.300 -0.474 0.000 1.392 129 I CB -0.057 37.313 38.000 -1.050 0.000 1.065 129 I HN 0.385 nan 8.210 nan 0.000 0.418 130 H N -0.480 118.601 119.070 0.018 0.000 2.352 130 H HA -0.244 4.312 4.556 -0.000 0.000 0.299 130 H C 2.288 177.792 175.328 0.293 0.000 1.097 130 H CA 1.194 57.360 56.048 0.197 0.000 1.311 130 H CB -0.040 29.969 29.762 0.411 0.000 1.377 130 H HN 0.221 nan 8.280 nan 0.000 0.504 131 R N 1.496 122.244 120.500 0.413 0.000 2.105 131 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 131 R C 2.152 178.557 176.300 0.176 0.000 1.135 131 R CA 1.590 57.894 56.100 0.341 0.000 0.967 131 R CB -0.154 30.215 30.300 0.115 0.000 0.861 131 R HN 0.413 nan 8.270 nan 0.000 0.442 132 Q N -0.517 119.364 119.800 0.135 0.000 2.079 132 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 132 Q C 2.117 178.164 176.000 0.078 0.000 0.974 132 Q CA 1.788 57.648 55.803 0.094 0.000 0.840 132 Q CB 0.028 28.829 28.738 0.105 0.000 0.898 132 Q HN 0.244 nan 8.270 nan 0.000 0.430 133 V N 1.403 121.365 119.914 0.081 0.000 2.332 133 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 133 V C 2.236 178.326 176.094 -0.007 0.000 1.055 133 V CA 1.606 63.918 62.300 0.021 0.000 1.038 133 V CB -0.582 31.227 31.823 -0.022 0.000 0.651 133 V HN 0.359 nan 8.190 nan 0.000 0.450 134 L N -0.381 120.879 121.223 0.060 0.000 2.093 134 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 134 L C 2.406 179.321 176.870 0.074 0.000 1.085 134 L CA 1.439 56.324 54.840 0.075 0.000 0.755 134 L CB -0.857 41.310 42.059 0.179 0.000 0.904 134 L HN 0.327 nan 8.230 nan 0.000 0.435 135 D N 0.283 120.728 120.400 0.075 0.000 2.116 135 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 135 D C 2.332 178.646 176.300 0.024 0.000 0.998 135 D CA 1.235 55.258 54.000 0.039 0.000 0.836 135 D CB -0.132 40.677 40.800 0.015 0.000 0.951 135 D HN 0.202 nan 8.370 nan 0.000 0.449 136 R N -0.093 120.421 120.500 0.023 0.000 2.096 136 R HA 0.004 4.343 4.340 -0.000 0.000 0.235 136 R C 2.375 178.678 176.300 0.005 0.000 1.127 136 R CA 0.483 56.593 56.100 0.018 0.000 0.968 136 R CB -0.230 30.086 30.300 0.028 0.000 0.861 136 R HN 0.256 nan 8.270 nan 0.000 0.440 137 L N -0.641 120.576 121.223 -0.010 0.000 2.376 137 L HA 0.027 4.367 4.340 -0.000 0.000 0.219 137 L C 1.223 178.061 176.870 -0.052 0.000 1.133 137 L CA 0.803 55.626 54.840 -0.030 0.000 0.816 137 L CB -0.153 41.884 42.059 -0.037 0.000 0.933 137 L HN 0.488 nan 8.230 nan 0.000 0.449 138 G N 0.008 108.794 108.800 -0.024 0.000 2.132 138 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.228 138 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.228 138 G C 0.160 175.046 174.900 -0.024 0.000 1.000 138 G CA -0.043 45.041 45.100 -0.026 0.000 0.693 138 G HN 0.082 nan 8.290 nan 0.000 0.515 139 V N 0.154 120.073 119.914 0.007 0.000 2.585 139 V HA 0.277 4.397 4.120 -0.000 0.000 0.296 139 V C 1.656 177.812 176.094 0.102 0.000 1.035 139 V CA 0.831 63.156 62.300 0.041 0.000 1.084 139 V CB 1.243 33.121 31.823 0.091 0.000 0.953 139 V HN 0.478 nan 8.190 nan 0.000 0.483 140 R N 2.209 122.759 120.500 0.083 0.000 2.250 140 R HA 0.270 4.610 4.340 -0.000 0.000 0.194 140 R C 0.524 176.928 176.300 0.173 0.000 0.927 140 R CA 0.167 56.341 56.100 0.123 0.000 1.052 140 R CB 0.632 30.969 30.300 0.062 0.000 1.055 140 R HN 0.767 nan 8.270 nan 0.000 0.537 141 Q N 0.170 119.997 119.800 0.046 0.000 2.426 141 Q HA 0.375 4.715 4.340 -0.000 0.000 0.278 141 Q C -1.775 174.105 176.000 -0.201 0.000 1.007 141 Q CA -0.551 55.200 55.803 -0.088 0.000 0.850 141 Q CB 2.174 30.905 28.738 -0.011 0.000 1.427 141 Q HN 0.034 nan 8.270 nan 0.000 0.391 142 I N 2.703 123.050 120.570 -0.371 0.000 2.330 142 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 142 I C 0.828 176.833 176.117 -0.186 0.000 1.001 142 I CA -0.191 60.922 61.300 -0.312 0.000 1.193 142 I CB 1.711 39.419 38.000 -0.486 0.000 1.345 142 I HN 0.902 nan 8.210 nan 0.000 0.461 143 A N 5.381 128.129 122.820 -0.120 0.000 1.933 143 A HA 0.370 4.690 4.320 -0.000 0.000 0.218 143 A C 1.037 178.547 177.584 -0.124 0.000 1.175 143 A CA 1.495 53.482 52.037 -0.083 0.000 0.628 143 A CB -0.029 18.960 19.000 -0.019 0.000 0.814 143 A HN 0.801 nan 8.150 nan 0.000 0.444 144 A N -2.027 120.692 122.820 -0.167 0.000 2.594 144 A HA 0.528 4.848 4.320 -0.000 0.000 0.296 144 A C -0.995 176.497 177.584 -0.155 0.000 1.061 144 A CA 0.221 52.187 52.037 -0.118 0.000 0.689 144 A CB 0.660 19.594 19.000 -0.110 0.000 1.280 144 A HN 1.335 nan 8.150 nan 0.000 0.406 145 V N 2.015 121.875 119.914 -0.089 0.000 2.459 145 V HA 0.819 4.939 4.120 -0.000 0.000 0.295 145 V C -1.175 174.932 176.094 0.022 0.000 1.029 145 V CA -0.372 61.861 62.300 -0.113 0.000 0.874 145 V CB 1.412 33.078 31.823 -0.261 0.000 0.985 145 V HN 1.029 nan 8.190 nan 0.000 0.438 146 V N 5.934 125.874 119.914 0.043 0.000 2.588 146 V HA 0.994 5.114 4.120 -0.000 0.000 0.304 146 V C 0.439 176.670 176.094 0.230 0.000 1.042 146 V CA 0.273 62.671 62.300 0.163 0.000 0.877 146 V CB 1.399 33.380 31.823 0.264 0.000 0.996 146 V HN 1.311 nan 8.190 nan 0.000 0.425 147 G N 2.422 111.367 108.800 0.242 0.000 2.702 147 G HA2 0.793 4.753 3.960 -0.000 0.000 0.296 147 G HA3 0.793 4.753 3.960 -0.000 0.000 0.296 147 G C -1.077 173.869 174.900 0.077 0.000 1.463 147 G CA 0.153 45.382 45.100 0.216 0.000 0.890 147 G HN 1.067 nan 8.290 nan 0.000 0.534 151 G N 0.201 109.029 108.800 0.047 0.000 2.470 151 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.220 151 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.220 151 G C 1.184 176.168 174.900 0.141 0.000 1.121 151 G CA 1.069 46.251 45.100 0.135 0.000 0.766 151 G HN 0.620 nan 8.290 nan 0.000 0.553 152 G N 0.272 109.093 108.800 0.035 0.000 2.572 152 G HA2 0.027 3.987 3.960 -0.000 0.000 0.216 152 G HA3 0.027 3.987 3.960 -0.000 0.000 0.216 152 G C 1.747 176.669 174.900 0.037 0.000 1.133 152 G CA 0.483 45.612 45.100 0.047 0.000 0.791 152 G HN 0.434 nan 8.290 nan 0.000 0.538 153 M N -0.223 119.334 119.600 -0.072 0.000 2.098 153 M HA 0.047 4.527 4.480 -0.000 0.000 0.262 153 M C 2.327 178.530 176.300 -0.161 0.000 1.072 153 M CA 1.152 56.269 55.300 -0.304 0.000 1.133 153 M CB -0.459 31.652 32.600 -0.815 0.000 1.344 153 M HN 0.184 nan 8.290 nan 0.000 0.414 154 H N 0.085 119.101 119.070 -0.091 0.000 2.353 154 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 154 H C 2.218 177.739 175.328 0.322 0.000 1.103 154 H CA 2.193 58.291 56.048 0.082 0.000 1.293 154 H CB -0.839 29.034 29.762 0.185 0.000 1.372 154 H HN 0.316 nan 8.280 nan 0.000 0.501 155 T N 0.751 115.560 114.554 0.425 0.000 2.652 155 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 155 T C 2.217 177.114 174.700 0.328 0.000 1.039 155 T CA 1.388 63.720 62.100 0.388 0.000 1.153 155 T CB -0.448 68.564 68.868 0.239 0.000 0.863 155 T HN 0.178 nan 8.240 nan 0.000 0.428 156 L N 0.763 122.134 121.223 0.247 0.000 2.043 156 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 156 L C 2.926 180.007 176.870 0.352 0.000 1.075 156 L CA 1.302 56.297 54.840 0.260 0.000 0.752 156 L CB -0.507 41.707 42.059 0.258 0.000 0.891 156 L HN 0.205 nan 8.230 nan 0.000 0.432 157 E N -0.843 119.521 120.200 0.275 0.000 2.107 157 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 157 E C 2.023 178.714 176.600 0.152 0.000 0.982 157 E CA 1.101 57.611 56.400 0.183 0.000 0.809 157 E CB -0.238 29.414 29.700 -0.080 0.000 0.756 157 E HN 0.541 nan 8.360 nan 0.000 0.459 158 W N 1.428 122.828 121.300 0.166 0.000 2.331 158 W HA -0.181 4.479 4.660 -0.000 0.000 0.291 158 W C 2.443 179.081 176.519 0.199 0.000 1.214 158 W CA 1.371 58.849 57.345 0.222 0.000 1.228 158 W CB -0.239 29.381 29.460 0.266 0.000 1.135 158 W HN 0.077 nan 8.180 nan 0.000 0.537 159 A N -0.937 122.077 122.820 0.323 0.000 2.019 159 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 159 A C 1.441 178.981 177.584 -0.073 0.000 1.164 159 A CA 0.968 53.058 52.037 0.089 0.000 0.644 159 A CB -1.144 17.800 19.000 -0.093 0.000 0.805 159 A HN 0.310 nan 8.150 nan 0.000 0.449 160 F N -1.621 118.348 119.950 0.031 0.000 2.802 160 F HA 0.109 4.636 4.527 -0.000 0.000 0.300 160 F C 1.335 177.107 175.800 -0.047 0.000 1.168 160 F CA 0.302 58.273 58.000 -0.048 0.000 1.433 160 F CB -0.459 38.456 39.000 -0.142 0.000 1.115 160 F HN 0.258 nan 8.300 nan 0.000 0.582 161 F N 0.242 120.356 119.950 0.272 0.000 2.661 161 F HA 0.239 4.766 4.527 -0.000 0.000 0.298 161 F C 1.538 177.466 175.800 0.214 0.000 1.137 161 F CA 0.451 58.605 58.000 0.257 0.000 1.454 161 F CB -0.303 38.951 39.000 0.423 0.000 1.103 161 F HN 0.010 nan 8.300 nan 0.000 0.577 162 G N 0.537 109.525 108.800 0.314 0.000 2.662 162 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 162 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 162 G C -2.354 172.661 174.900 0.192 0.000 1.271 162 G CA -0.622 44.594 45.100 0.193 0.000 0.816 162 G HN -0.085 nan 8.290 nan 0.000 0.608 163 P HA 0.036 nan 4.420 nan 0.000 0.237 163 P C 1.012 178.373 177.300 0.100 0.000 1.178 163 P CA 1.237 64.391 63.100 0.091 0.000 0.766 163 P CB 0.348 32.082 31.700 0.057 0.000 0.876 164 E N -1.433 118.848 120.200 0.136 0.000 2.140 164 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 164 E C 1.598 178.310 176.600 0.186 0.000 0.973 164 E CA 0.445 56.924 56.400 0.132 0.000 0.829 164 E CB -0.133 29.642 29.700 0.126 0.000 0.781 164 E HN 0.107 nan 8.360 nan 0.000 0.466 165 Y N 0.099 120.454 120.300 0.092 0.000 2.301 165 Y HA 0.133 4.683 4.550 -0.000 0.000 0.295 165 Y C 0.322 176.288 175.900 0.109 0.000 1.119 165 Y CA 0.574 58.727 58.100 0.089 0.000 1.162 165 Y CB 0.666 39.179 38.460 0.089 0.000 1.046 165 Y HN -0.274 nan 8.280 nan 0.000 0.538 166 V N 3.414 123.379 119.914 0.085 0.000 2.293 166 V HA 0.270 4.390 4.120 -0.000 0.000 0.275 166 V C 0.623 176.736 176.094 0.032 0.000 1.021 166 V CA -0.483 61.822 62.300 0.009 0.000 0.815 166 V CB 1.257 33.202 31.823 0.203 0.000 1.025 166 V HN 0.266 nan 8.190 nan 0.000 0.448 167 R N 2.552 123.040 120.500 -0.020 0.000 2.090 167 R HA 0.130 4.470 4.340 -0.000 0.000 0.228 167 R C 0.180 176.490 176.300 0.017 0.000 1.110 167 R CA 0.854 56.953 56.100 -0.002 0.000 0.973 167 R CB 0.264 30.547 30.300 -0.027 0.000 0.869 167 R HN 0.503 nan 8.270 nan 0.000 0.440 168 K N 0.320 120.736 120.400 0.027 0.000 2.532 168 K HA 0.436 4.755 4.320 -0.000 0.000 0.265 168 K C -1.043 175.641 176.600 0.139 0.000 0.948 168 K CA -0.635 55.716 56.287 0.107 0.000 0.842 168 K CB 2.787 35.332 32.500 0.075 0.000 1.392 168 K HN -0.037 nan 8.250 nan 0.000 0.436 169 I N -2.094 118.595 120.570 0.198 0.000 2.689 169 I HA 0.622 4.792 4.170 -0.000 0.000 0.299 169 I C -0.851 175.338 176.117 0.120 0.000 1.059 169 I CA -1.130 60.259 61.300 0.148 0.000 1.055 169 I CB 2.159 40.229 38.000 0.117 0.000 1.243 169 I HN 0.188 nan 8.210 nan 0.000 0.425 170 V N 4.912 124.882 119.914 0.092 0.000 2.383 170 V HA 0.381 4.501 4.120 -0.000 0.000 0.264 170 V C -2.416 173.719 176.094 0.067 0.000 1.001 170 V CA -1.170 61.143 62.300 0.021 0.000 0.828 170 V CB 0.882 32.730 31.823 0.041 0.000 1.069 170 V HN 0.652 nan 8.190 nan 0.000 0.451 171 P HA 0.458 nan 4.420 nan 0.000 0.282 171 P C -0.644 176.725 177.300 0.115 0.000 1.262 171 P CA 0.005 63.162 63.100 0.095 0.000 0.773 171 P CB 1.494 33.249 31.700 0.093 0.000 0.879 172 I N 2.139 122.772 120.570 0.105 0.000 2.436 172 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 172 I C 0.156 176.338 176.117 0.110 0.000 1.010 172 I CA -1.023 60.349 61.300 0.121 0.000 1.098 172 I CB 1.777 39.819 38.000 0.070 0.000 1.266 172 I HN 0.440 nan 8.210 nan 0.000 0.434 173 A N 3.561 126.573 122.820 0.320 0.000 2.136 173 A HA -0.117 4.203 4.320 -0.000 0.000 0.274 173 A C 0.126 177.875 177.584 0.275 0.000 1.388 173 A CA 1.410 53.717 52.037 0.451 0.000 0.741 173 A CB -1.464 17.736 19.000 0.333 0.000 1.173 173 A HN 0.875 nan 8.150 nan 0.000 0.329 174 T N -0.793 113.901 114.554 0.234 0.000 2.661 174 T HA 0.818 5.168 4.350 -0.000 0.000 0.305 174 T C -0.360 174.158 174.700 -0.304 0.000 1.441 174 T CA 0.645 62.505 62.100 -0.399 0.000 0.999 174 T CB 1.241 70.005 68.868 -0.173 0.000 1.650 174 T HN 2.169 nan 8.240 nan 0.000 0.489 175 S N -0.671 114.925 115.700 -0.172 0.000 2.627 175 S HA 0.468 4.938 4.470 -0.000 0.000 0.283 175 S C 0.788 175.505 174.600 0.194 0.000 1.127 175 S CA -0.587 57.652 58.200 0.064 0.000 0.863 175 S CB 0.968 64.334 63.200 0.276 0.000 1.121 175 S HN 0.843 nan 8.310 nan 0.000 0.479 176 C N 0.494 119.863 119.300 0.115 0.000 2.514 176 C HA 0.464 4.924 4.460 -0.000 0.000 0.271 176 C C 1.181 176.031 174.990 -0.233 0.000 1.399 176 C CA 0.031 59.075 59.018 0.044 0.000 1.765 176 C CB -1.453 26.283 27.740 -0.006 0.000 1.893 176 C HN 0.846 nan 8.230 nan 0.000 0.531 177 R N -0.085 120.373 120.500 -0.070 0.000 2.664 177 R HA 0.307 4.647 4.340 -0.000 0.000 0.266 177 R C -1.378 174.997 176.300 0.124 0.000 1.046 177 R CA -0.480 55.550 56.100 -0.117 0.000 0.885 177 R CB 0.650 30.897 30.300 -0.089 0.000 1.254 177 R HN 0.049 nan 8.270 nan 0.000 0.465 178 Q N 1.607 121.487 119.800 0.133 0.000 2.330 178 Q HA 0.189 4.529 4.340 -0.000 0.000 0.279 178 Q C -1.065 175.019 176.000 0.139 0.000 1.024 178 Q CA 0.505 56.414 55.803 0.177 0.000 0.900 178 Q CB 0.902 29.732 28.738 0.154 0.000 1.221 178 Q HN 0.561 nan 8.270 nan 0.000 0.396 179 S N 1.659 117.459 115.700 0.166 0.000 2.621 179 S HA 0.674 5.144 4.470 -0.000 0.000 0.302 179 S C 0.994 175.687 174.600 0.154 0.000 1.093 179 S CA -0.510 57.783 58.200 0.155 0.000 1.017 179 S CB 1.559 64.873 63.200 0.189 0.000 1.077 179 S HN 0.754 nan 8.310 nan 0.000 0.517 180 G N 0.668 109.552 108.800 0.141 0.000 2.440 180 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 180 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 180 G C 1.127 176.125 174.900 0.163 0.000 1.154 180 G CA 0.534 45.708 45.100 0.123 0.000 0.767 180 G HN 0.836 nan 8.290 nan 0.000 0.552 181 W N 0.744 122.048 121.300 0.006 0.000 2.311 181 W HA -0.264 4.396 4.660 -0.000 0.000 0.326 181 W C 2.466 179.033 176.519 0.080 0.000 1.239 181 W CA 1.826 59.184 57.345 0.022 0.000 1.258 181 W CB -0.616 28.876 29.460 0.054 0.000 1.165 181 W HN 0.295 nan 8.180 nan 0.000 0.466 182 C N 0.682 120.043 119.300 0.102 0.000 2.425 182 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 182 C C 3.107 178.172 174.990 0.124 0.000 1.280 182 C CA 1.463 60.494 59.018 0.021 0.000 1.744 182 C CB -1.732 26.054 27.740 0.076 0.000 1.989 182 C HN 0.514 nan 8.230 nan 0.000 0.491 183 A N 0.908 123.798 122.820 0.117 0.000 1.917 183 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 183 A C 2.379 179.973 177.584 0.017 0.000 1.182 183 A CA 2.337 54.443 52.037 0.116 0.000 0.633 183 A CB -0.907 18.147 19.000 0.089 0.000 0.819 183 A HN 0.605 nan 8.150 nan 0.000 0.448 184 A N -1.633 121.112 122.820 -0.125 0.000 1.898 184 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 184 A C 2.012 179.339 177.584 -0.428 0.000 1.181 184 A CA 1.287 53.144 52.037 -0.300 0.000 0.620 184 A CB -0.863 17.874 19.000 -0.438 0.000 0.819 184 A HN 0.750 nan 8.150 nan 0.000 0.442 185 W N -1.258 119.752 121.300 -0.484 0.000 2.381 185 W HA -0.064 4.596 4.660 -0.000 0.000 0.301 185 W C 1.964 178.109 176.519 -0.624 0.000 1.205 185 W CA 0.762 57.704 57.345 -0.671 0.000 1.285 185 W CB -0.397 28.464 29.460 -0.999 0.000 1.133 185 W HN 0.366 nan 8.180 nan 0.000 0.521 186 F N -0.168 119.794 119.950 0.020 0.000 2.293 186 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 186 F C 2.300 178.104 175.800 0.006 0.000 1.089 186 F CA 1.392 59.408 58.000 0.027 0.000 1.377 186 F CB -0.798 38.228 39.000 0.043 0.000 1.051 186 F HN -0.191 nan 8.300 nan 0.000 0.511 187 E N 0.525 120.790 120.200 0.109 0.000 2.072 187 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 187 E C 2.010 178.574 176.600 -0.060 0.000 0.985 187 E CA 2.014 58.431 56.400 0.028 0.000 0.801 187 E CB -0.543 29.170 29.700 0.022 0.000 0.750 187 E HN 0.199 nan 8.360 nan 0.000 0.452 188 T N 0.848 115.336 114.554 -0.111 0.000 2.635 188 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 188 T C 1.792 176.432 174.700 -0.100 0.000 1.040 188 T CA 1.843 63.862 62.100 -0.134 0.000 1.156 188 T CB -0.350 68.394 68.868 -0.208 0.000 0.863 188 T HN 0.318 nan 8.240 nan 0.000 0.430 189 Q N 0.432 120.203 119.800 -0.048 0.000 2.077 189 Q HA -0.110 4.230 4.340 -0.000 0.000 0.206 189 Q C 2.676 178.643 176.000 -0.055 0.000 0.989 189 Q CA 1.406 57.205 55.803 -0.006 0.000 0.853 189 Q CB -0.203 28.619 28.738 0.141 0.000 0.907 189 Q HN 0.451 nan 8.270 nan 0.000 0.418 190 R N 0.528 120.976 120.500 -0.087 0.000 2.081 190 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 190 R C 2.320 178.120 176.300 -0.834 0.000 1.131 190 R CA 1.468 57.333 56.100 -0.392 0.000 0.960 190 R CB -0.216 29.859 30.300 -0.374 0.000 0.856 190 R HN 0.399 nan 8.270 nan 0.000 0.436 191 Q N -0.089 119.388 119.800 -0.539 0.000 2.152 191 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 191 Q C 2.347 178.217 176.000 -0.217 0.000 0.985 191 Q CA 1.601 57.208 55.803 -0.327 0.000 0.863 191 Q CB -0.295 28.385 28.738 -0.097 0.000 0.904 191 Q HN 0.428 nan 8.270 nan 0.000 0.422 192 C N 0.143 119.326 119.300 -0.195 0.000 2.403 192 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 192 C C 2.460 177.353 174.990 -0.161 0.000 1.248 192 C CA 0.577 59.512 59.018 -0.140 0.000 1.762 192 C CB -0.894 26.770 27.740 -0.127 0.000 2.014 192 C HN 0.461 nan 8.230 nan 0.000 0.486 193 I N -0.815 119.595 120.570 -0.266 0.000 2.277 193 I HA -0.135 4.035 4.170 -0.000 0.000 0.243 193 I C 2.358 178.261 176.117 -0.355 0.000 1.094 193 I CA 1.298 62.418 61.300 -0.301 0.000 1.393 193 I CB -0.576 37.226 38.000 -0.329 0.000 1.078 193 I HN 0.208 nan 8.210 nan 0.000 0.417 194 Y N 1.012 121.049 120.300 -0.438 0.000 2.241 194 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 194 Y C 2.007 177.865 175.900 -0.071 0.000 1.166 194 Y CA 0.793 58.681 58.100 -0.352 0.000 1.203 194 Y CB -1.144 37.239 38.460 -0.129 0.000 0.977 194 Y HN 0.276 nan 8.280 nan 0.000 0.529 195 D N -0.751 119.698 120.400 0.081 0.000 2.339 195 D HA -0.032 4.608 4.640 -0.000 0.000 0.217 195 D C 0.096 176.435 176.300 0.065 0.000 1.050 195 D CA 0.285 54.333 54.000 0.080 0.000 0.856 195 D CB -0.135 40.691 40.800 0.042 0.000 0.922 195 D HN 0.232 nan 8.370 nan 0.000 0.518 196 D N 1.694 122.127 120.400 0.055 0.000 2.339 196 D HA 0.017 4.657 4.640 -0.000 0.000 0.256 196 D C -1.382 174.992 176.300 0.123 0.000 1.214 196 D CA -1.705 52.332 54.000 0.062 0.000 0.877 196 D CB 1.843 42.660 40.800 0.030 0.000 1.111 196 D HN -0.033 nan 8.370 nan 0.000 0.478 197 P HA -0.124 nan 4.420 nan 0.000 0.226 197 P C 0.689 178.057 177.300 0.114 0.000 1.146 197 P CA 0.807 63.967 63.100 0.101 0.000 0.773 197 P CB 0.355 32.095 31.700 0.066 0.000 0.772 198 K N -1.674 118.793 120.400 0.111 0.000 2.459 198 K HA -0.055 4.265 4.320 -0.000 0.000 0.193 198 K C 1.910 178.609 176.600 0.165 0.000 1.030 198 K CA 0.162 56.511 56.287 0.104 0.000 1.026 198 K CB -0.257 32.275 32.500 0.053 0.000 0.809 198 K HN 0.198 nan 8.250 nan 0.000 0.504 199 Y N 1.086 121.432 120.300 0.077 0.000 2.243 199 Y HA -0.068 4.482 4.550 -0.000 0.000 0.293 199 Y C 0.489 176.537 175.900 0.247 0.000 1.124 199 Y CA 0.885 59.077 58.100 0.154 0.000 1.159 199 Y CB 0.239 38.791 38.460 0.153 0.000 1.008 199 Y HN -0.079 nan 8.280 nan 0.000 0.527 200 L N 2.150 123.408 121.223 0.059 0.000 3.634 200 L HA -0.335 4.005 4.340 -0.000 0.000 0.423 200 L C -0.134 176.590 176.870 -0.243 0.000 1.253 200 L CA 0.910 55.723 54.840 -0.045 0.000 0.885 200 L CB -2.126 39.938 42.059 0.009 0.000 1.789 200 L HN 0.509 nan 8.230 nan 0.000 0.904 201 D N -0.310 119.821 120.400 -0.449 0.000 2.981 201 D HA -0.157 4.483 4.640 -0.000 0.000 0.223 201 D C 1.234 177.182 176.300 -0.587 0.000 1.151 201 D CA 2.165 55.909 54.000 -0.427 0.000 0.827 201 D CB -0.928 39.785 40.800 -0.145 0.000 1.101 201 D HN 1.015 nan 8.370 nan 0.000 0.426 202 G N -0.781 107.377 108.800 -1.071 0.000 2.176 202 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.253 202 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.253 202 G C 0.631 175.299 174.900 -0.387 0.000 0.979 202 G CA 0.402 45.210 45.100 -0.487 0.000 0.641 202 G HN 0.430 nan 8.290 nan 0.000 0.530 203 E N 0.010 120.024 120.200 -0.310 0.000 2.465 203 E HA 0.166 4.516 4.350 -0.000 0.000 0.191 203 E C 1.070 177.547 176.600 -0.205 0.000 1.053 203 E CA -0.125 56.130 56.400 -0.241 0.000 0.869 203 E CB -0.286 29.331 29.700 -0.138 0.000 0.977 203 E HN 0.828 nan 8.360 nan 0.000 0.483 204 Y N 1.137 121.390 120.300 -0.079 0.000 2.709 204 Y HA 0.038 4.588 4.550 -0.000 0.000 0.348 204 Y C 0.442 176.344 175.900 0.003 0.000 1.267 204 Y CA -1.129 56.960 58.100 -0.017 0.000 1.486 204 Y CB 0.055 38.531 38.460 0.026 0.000 1.356 204 Y HN -0.226 nan 8.280 nan 0.000 0.639 205 D N 1.320 121.831 120.400 0.185 0.000 2.345 205 D HA 0.074 4.713 4.640 -0.000 0.000 0.247 205 D C 0.740 177.186 176.300 0.242 0.000 1.108 205 D CA -0.302 53.768 54.000 0.116 0.000 0.894 205 D CB 1.573 42.421 40.800 0.079 0.000 1.203 205 D HN 0.618 nan 8.370 nan 0.000 0.430 206 V N 3.050 123.055 119.914 0.152 0.000 2.688 206 V HA -0.150 3.970 4.120 -0.000 0.000 0.256 206 V C 0.585 176.786 176.094 0.179 0.000 1.084 206 V CA 1.943 64.372 62.300 0.216 0.000 1.103 206 V CB -0.285 31.604 31.823 0.109 0.000 0.688 206 V HN 0.641 nan 8.190 nan 0.000 0.480 207 D N -0.640 119.823 120.400 0.104 0.000 2.402 207 D HA 0.142 4.782 4.640 -0.000 0.000 0.216 207 D C -0.014 176.323 176.300 0.061 0.000 1.128 207 D CA 0.199 54.230 54.000 0.053 0.000 0.833 207 D CB 0.548 41.353 40.800 0.008 0.000 0.971 207 D HN 0.487 nan 8.370 nan 0.000 0.503 208 D N 1.231 121.692 120.400 0.103 0.000 2.749 208 D HA 0.042 4.682 4.640 -0.000 0.000 0.338 208 D C 0.010 176.348 176.300 0.065 0.000 1.236 208 D CA -0.314 53.732 54.000 0.077 0.000 0.845 208 D CB 0.312 41.158 40.800 0.077 0.000 1.080 208 D HN -0.220 nan 8.370 nan 0.000 0.497 209 Q N 1.021 120.818 119.800 -0.005 0.000 2.454 209 Q HA 0.186 4.526 4.340 -0.000 0.000 0.247 209 Q C -1.926 173.955 176.000 -0.197 0.000 1.028 209 Q CA -1.284 54.390 55.803 -0.216 0.000 0.910 209 Q CB 0.448 29.100 28.738 -0.142 0.000 1.276 209 Q HN 0.343 nan 8.270 nan 0.000 0.489 210 P HA 0.009 nan 4.420 nan 0.000 0.241 210 P C 0.633 177.874 177.300 -0.098 0.000 1.760 210 P CA 0.214 63.240 63.100 -0.123 0.000 1.081 210 P CB -0.175 31.482 31.700 -0.070 0.000 1.975 211 V N 2.846 122.719 119.914 -0.069 0.000 2.407 211 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 211 V C 2.665 178.734 176.094 -0.042 0.000 1.055 211 V CA 1.748 64.018 62.300 -0.050 0.000 1.049 211 V CB -0.855 30.951 31.823 -0.028 0.000 0.662 211 V HN 0.393 nan 8.190 nan 0.000 0.455 212 R N 0.042 120.520 120.500 -0.036 0.000 2.075 212 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 212 R C 2.534 178.804 176.300 -0.051 0.000 1.114 212 R CA 1.209 57.288 56.100 -0.034 0.000 0.972 212 R CB -0.794 29.494 30.300 -0.021 0.000 0.869 212 R HN 0.570 nan 8.270 nan 0.000 0.437 213 G N 1.660 110.424 108.800 -0.060 0.000 2.459 213 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 213 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 213 G C 1.473 176.301 174.900 -0.119 0.000 1.183 213 G CA 0.475 45.520 45.100 -0.092 0.000 0.776 213 G HN 0.122 nan 8.290 nan 0.000 0.552 214 L N -0.078 121.080 121.223 -0.108 0.000 2.012 214 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 214 L C 3.017 179.845 176.870 -0.070 0.000 1.073 214 L CA 1.507 56.280 54.840 -0.111 0.000 0.748 214 L CB -0.384 41.637 42.059 -0.062 0.000 0.891 214 L HN 0.347 nan 8.230 nan 0.000 0.431 215 E N -0.805 119.374 120.200 -0.035 0.000 2.049 215 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 215 E C 1.979 178.523 176.600 -0.093 0.000 1.007 215 E CA 2.070 58.449 56.400 -0.035 0.000 0.809 215 E CB -0.109 29.570 29.700 -0.034 0.000 0.749 215 E HN 0.519 nan 8.360 nan 0.000 0.450 216 T N 0.955 115.451 114.554 -0.096 0.000 2.708 216 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 216 T C 2.030 176.647 174.700 -0.139 0.000 1.037 216 T CA 1.252 63.290 62.100 -0.103 0.000 1.146 216 T CB -0.373 68.445 68.868 -0.083 0.000 0.865 216 T HN 0.269 nan 8.240 nan 0.000 0.435 217 A N 1.987 124.705 122.820 -0.170 0.000 1.903 217 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 217 A C 2.298 179.731 177.584 -0.252 0.000 1.191 217 A CA 2.279 54.194 52.037 -0.202 0.000 0.638 217 A CB -0.621 18.191 19.000 -0.314 0.000 0.823 217 A HN 0.321 nan 8.150 nan 0.000 0.451 218 R N 0.055 120.358 120.500 -0.329 0.000 2.092 218 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 218 R C 2.017 178.124 176.300 -0.321 0.000 1.119 218 R CA 2.012 57.860 56.100 -0.420 0.000 0.970 218 R CB -0.464 29.552 30.300 -0.473 0.000 0.864 218 R HN 0.601 nan 8.270 nan 0.000 0.440 219 K N -0.176 120.085 120.400 -0.232 0.000 2.026 219 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 219 K C 2.084 178.550 176.600 -0.224 0.000 1.048 219 K CA 1.882 58.050 56.287 -0.198 0.000 0.929 219 K CB -0.264 32.153 32.500 -0.139 0.000 0.713 219 K HN 0.183 nan 8.250 nan 0.000 0.439 220 I N 0.965 121.405 120.570 -0.215 0.000 2.127 220 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 220 I C 2.548 178.402 176.117 -0.438 0.000 1.075 220 I CA 1.337 62.491 61.300 -0.244 0.000 1.334 220 I CB -0.488 37.429 38.000 -0.139 0.000 1.040 220 I HN 0.180 nan 8.210 nan 0.000 0.405 221 A N 0.971 123.513 122.820 -0.463 0.000 1.883 221 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 221 A C 2.077 178.994 177.584 -1.111 0.000 1.186 221 A CA 2.145 53.726 52.037 -0.760 0.000 0.624 221 A CB -0.774 17.944 19.000 -0.469 0.000 0.822 221 A HN 0.431 nan 8.150 nan 0.000 0.444 222 N N -0.082 118.232 118.700 -0.642 0.000 2.166 222 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 222 N C 1.626 176.968 175.510 -0.279 0.000 1.019 222 N CA 1.162 53.977 53.050 -0.392 0.000 0.856 222 N CB -0.439 37.937 38.487 -0.185 0.000 0.993 222 N HN 0.522 nan 8.380 nan 0.000 0.426 223 L N 0.680 121.724 121.223 -0.297 0.000 2.109 223 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 223 L C 2.343 179.037 176.870 -0.293 0.000 1.086 223 L CA 1.351 56.069 54.840 -0.204 0.000 0.760 223 L CB -0.713 41.235 42.059 -0.184 0.000 0.910 223 L HN 0.312 nan 8.230 nan 0.000 0.437 224 T N -3.442 110.778 114.554 -0.558 0.000 2.929 224 T HA -0.220 4.130 4.350 -0.000 0.000 0.271 224 T C 1.533 176.110 174.700 -0.206 0.000 1.085 224 T CA 0.974 62.704 62.100 -0.618 0.000 1.125 224 T CB -0.467 67.757 68.868 -1.072 0.000 0.874 224 T HN 0.210 nan 8.240 nan 0.000 0.494 225 Y N 1.288 121.526 120.300 -0.103 0.000 2.583 225 Y HA 0.402 4.952 4.550 -0.000 0.000 0.293 225 Y C 1.403 177.354 175.900 0.084 0.000 1.157 225 Y CA -0.723 57.419 58.100 0.070 0.000 1.315 225 Y CB -0.274 38.234 38.460 0.079 0.000 1.021 225 Y HN 0.138 nan 8.280 nan 0.000 0.536 226 K N 0.509 121.005 120.400 0.160 0.000 2.240 226 K HA 0.502 4.822 4.320 -0.000 0.000 0.237 226 K C 0.431 177.095 176.600 0.106 0.000 1.027 226 K CA -0.305 56.060 56.287 0.130 0.000 0.937 226 K CB 1.377 33.941 32.500 0.106 0.000 1.171 226 K HN 0.099 nan 8.250 nan 0.000 0.479 227 S N -1.292 114.464 115.700 0.094 0.000 2.634 227 S HA 0.344 4.814 4.470 -0.000 0.000 0.296 227 S C 0.900 175.535 174.600 0.059 0.000 1.104 227 S CA -0.772 57.473 58.200 0.076 0.000 0.920 227 S CB 2.392 65.638 63.200 0.077 0.000 1.111 227 S HN 0.602 nan 8.310 nan 0.000 0.493 228 K N 0.857 121.286 120.400 0.049 0.000 1.985 228 K HA 0.014 4.334 4.320 -0.000 0.000 0.210 228 K C -1.038 175.586 176.600 0.040 0.000 1.047 228 K CA 1.633 57.946 56.287 0.043 0.000 0.932 228 K CB -1.379 31.142 32.500 0.036 0.000 0.716 228 K HN 0.450 nan 8.250 nan 0.000 0.439 229 P HA -0.190 nan 4.420 nan 0.000 0.216 229 P C 0.849 178.163 177.300 0.023 0.000 1.150 229 P CA 2.016 65.128 63.100 0.019 0.000 0.843 229 P CB -0.084 31.622 31.700 0.009 0.000 0.787 230 A N -1.022 121.818 122.820 0.033 0.000 1.873 230 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 230 A C 2.125 179.723 177.584 0.024 0.000 1.186 230 A CA 1.762 53.816 52.037 0.028 0.000 0.616 230 A CB -1.360 17.669 19.000 0.049 0.000 0.823 230 A HN 0.025 nan 8.150 nan 0.000 0.442 231 M N 0.072 119.705 119.600 0.056 0.000 2.296 231 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 231 M C 1.166 177.534 176.300 0.113 0.000 1.064 231 M CA 1.192 56.550 55.300 0.097 0.000 1.109 231 M CB -1.379 31.293 32.600 0.119 0.000 1.396 231 M HN 0.334 nan 8.290 nan 0.000 0.430 232 D N 0.289 120.736 120.400 0.079 0.000 2.117 232 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 232 D C 1.950 178.306 176.300 0.094 0.000 0.982 232 D CA 1.008 55.061 54.000 0.088 0.000 0.828 232 D CB -0.133 40.698 40.800 0.051 0.000 0.967 232 D HN 0.447 nan 8.370 nan 0.000 0.464 233 E N 0.207 120.431 120.200 0.039 0.000 2.110 233 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 233 E C 2.127 178.718 176.600 -0.015 0.000 0.988 233 E CA 0.561 56.979 56.400 0.030 0.000 0.804 233 E CB 0.115 29.806 29.700 -0.015 0.000 0.745 233 E HN 0.106 nan 8.360 nan 0.000 0.458 234 R N -0.488 119.918 120.500 -0.156 0.000 2.093 234 R HA 0.002 4.342 4.340 -0.000 0.000 0.224 234 R C -0.192 175.612 176.300 -0.827 0.000 1.101 234 R CA 0.706 56.488 56.100 -0.530 0.000 0.979 234 R CB 0.302 30.180 30.300 -0.703 0.000 0.877 234 R HN -0.051 nan 8.270 nan 0.000 0.441 235 F N 0.436 120.334 119.950 -0.086 0.000 2.539 235 F HA 0.305 4.832 4.527 -0.000 0.000 0.328 235 F C -0.317 175.467 175.800 -0.027 0.000 1.148 235 F CA -1.090 56.835 58.000 -0.124 0.000 0.940 235 F CB 1.655 40.583 39.000 -0.121 0.000 1.194 235 F HN 0.147 nan 8.300 nan 0.000 0.438 236 H N 0.096 119.225 119.070 0.098 0.000 2.943 236 H HA 0.754 5.310 4.556 -0.000 0.000 0.323 236 H C -0.938 174.419 175.328 0.049 0.000 1.296 236 H CA -1.369 54.715 56.048 0.060 0.000 1.155 236 H CB 1.138 30.913 29.762 0.021 0.000 1.882 236 H HN 0.443 nan 8.280 nan 0.000 0.553 270 P HA 0.248 nan 4.420 nan 0.000 0.276 270 P C 0.962 178.315 177.300 0.087 0.000 1.244 270 P CA -0.039 63.050 63.100 -0.019 0.000 0.801 270 P CB 0.682 32.376 31.700 -0.010 0.000 1.006 271 I N 0.574 121.175 120.570 0.052 0.000 2.530 271 I HA -0.262 3.908 4.170 -0.000 0.000 0.257 271 I C 1.889 177.992 176.117 -0.023 0.000 1.179 271 I CA 1.521 62.838 61.300 0.028 0.000 1.440 271 I CB -0.376 37.636 38.000 0.019 0.000 1.087 271 I HN 0.321 nan 8.210 nan 0.000 0.440 272 E N 0.545 120.746 120.200 0.002 0.000 2.160 272 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 272 E C 2.176 178.771 176.600 -0.009 0.000 0.991 272 E CA 1.337 57.733 56.400 -0.006 0.000 0.810 272 E CB -0.416 29.288 29.700 0.006 0.000 0.742 272 E HN 0.522 nan 8.360 nan 0.000 0.466 273 A N 0.173 123.011 122.820 0.029 0.000 2.167 273 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 273 A C 2.259 179.829 177.584 -0.023 0.000 1.151 273 A CA 0.404 52.491 52.037 0.084 0.000 0.735 273 A CB -0.218 18.919 19.000 0.228 0.000 0.802 273 A HN 0.133 nan 8.150 nan 0.000 0.467 274 V N -0.321 119.390 119.914 -0.338 0.000 2.287 274 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 274 V C 2.823 178.807 176.094 -0.183 0.000 1.053 274 V CA 2.358 64.283 62.300 -0.626 0.000 1.027 274 V CB -0.782 30.685 31.823 -0.594 0.000 0.646 274 V HN 0.688 nan 8.190 nan 0.000 0.447 275 S N 0.544 116.182 115.700 -0.103 0.000 2.368 275 S HA -0.253 4.217 4.470 -0.000 0.000 0.226 275 S C 2.209 176.814 174.600 0.009 0.000 1.044 275 S CA 2.590 60.767 58.200 -0.039 0.000 1.062 275 S CB -0.374 62.811 63.200 -0.025 0.000 0.931 275 S HN 0.831 nan 8.310 nan 0.000 0.440 276 S N -0.750 114.976 115.700 0.044 0.000 2.478 276 S HA 0.003 4.473 4.470 -0.000 0.000 0.222 276 S C 1.710 176.395 174.600 0.143 0.000 1.008 276 S CA 0.567 58.815 58.200 0.079 0.000 0.928 276 S CB -0.863 62.378 63.200 0.067 0.000 0.781 276 S HN 0.717 nan 8.310 nan 0.000 0.518 277 Y N 2.534 122.866 120.300 0.053 0.000 2.114 277 Y HA -0.128 4.422 4.550 -0.000 0.000 0.282 277 Y C 1.880 177.840 175.900 0.099 0.000 1.165 277 Y CA 1.833 60.010 58.100 0.128 0.000 1.148 277 Y CB -0.417 38.159 38.460 0.194 0.000 0.972 277 Y HN 0.229 nan 8.280 nan 0.000 0.504 278 L N -0.224 120.986 121.223 -0.022 0.000 2.056 278 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 278 L C 2.729 179.532 176.870 -0.112 0.000 1.078 278 L CA 1.158 55.921 54.840 -0.127 0.000 0.749 278 L CB -0.524 41.512 42.059 -0.038 0.000 0.901 278 L HN 0.148 nan 8.230 nan 0.000 0.433 279 R N -0.737 119.747 120.500 -0.027 0.000 2.075 279 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 279 R C 2.179 178.489 176.300 0.017 0.000 1.126 279 R CA 1.588 57.687 56.100 -0.001 0.000 0.963 279 R CB -0.823 29.499 30.300 0.036 0.000 0.858 279 R HN 0.373 nan 8.270 nan 0.000 0.435 280 Y N 2.895 123.151 120.300 -0.074 0.000 2.049 280 Y HA -0.333 4.217 4.550 -0.000 0.000 0.277 280 Y C 2.725 178.597 175.900 -0.046 0.000 1.143 280 Y CA 2.318 60.392 58.100 -0.044 0.000 1.115 280 Y CB -0.164 38.282 38.460 -0.024 0.000 0.975 280 Y HN 0.142 nan 8.280 nan 0.000 0.487 281 Q N -0.026 119.604 119.800 -0.284 0.000 2.230 281 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 281 Q C 2.283 178.169 176.000 -0.190 0.000 0.963 281 Q CA 1.061 56.653 55.803 -0.352 0.000 0.866 281 Q CB -0.518 28.096 28.738 -0.207 0.000 0.931 281 Q HN 0.520 nan 8.270 nan 0.000 0.452 282 A N 1.404 124.134 122.820 -0.150 0.000 1.933 282 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 282 A C 2.088 179.671 177.584 -0.002 0.000 1.175 282 A CA 1.564 53.559 52.037 -0.070 0.000 0.628 282 A CB -0.448 18.493 19.000 -0.098 0.000 0.814 282 A HN 0.418 nan 8.150 nan 0.000 0.444 283 Q N -0.508 119.260 119.800 -0.052 0.000 2.079 283 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 283 Q C 2.100 178.076 176.000 -0.041 0.000 0.974 283 Q CA 1.632 57.414 55.803 -0.034 0.000 0.840 283 Q CB -0.097 28.623 28.738 -0.030 0.000 0.898 283 Q HN 0.640 nan 8.270 nan 0.000 0.430 284 K N -0.300 120.029 120.400 -0.117 0.000 2.032 284 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 284 K C 1.853 178.469 176.600 0.027 0.000 1.048 284 K CA 1.446 57.675 56.287 -0.096 0.000 0.927 284 K CB -0.245 32.113 32.500 -0.236 0.000 0.712 284 K HN 0.167 nan 8.250 nan 0.000 0.441 285 F N 1.336 121.246 119.950 -0.067 0.000 2.075 285 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 285 F C 2.090 177.922 175.800 0.054 0.000 1.113 285 F CA 1.612 59.612 58.000 0.001 0.000 1.218 285 F CB -0.319 38.642 39.000 -0.064 0.000 0.984 285 F HN -0.026 nan 8.300 nan 0.000 0.472 286 A N 0.293 123.103 122.820 -0.016 0.000 2.019 286 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 286 A C 2.228 179.768 177.584 -0.072 0.000 1.164 286 A CA 1.421 53.400 52.037 -0.096 0.000 0.644 286 A CB -1.434 17.570 19.000 0.007 0.000 0.805 286 A HN 0.539 nan 8.150 nan 0.000 0.449 287 A N -0.335 122.470 122.820 -0.025 0.000 2.119 287 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 287 A C 1.710 179.345 177.584 0.085 0.000 1.152 287 A CA 1.531 53.580 52.037 0.019 0.000 0.708 287 A CB -0.322 18.685 19.000 0.011 0.000 0.805 287 A HN 1.084 nan 8.150 nan 0.000 0.460 288 S N -2.531 113.218 115.700 0.081 0.000 3.021 288 S HA 0.580 5.050 4.470 -0.000 0.000 0.252 288 S C -0.534 174.188 174.600 0.202 0.000 0.996 288 S CA -0.573 57.779 58.200 0.254 0.000 1.084 288 S CB -0.518 62.803 63.200 0.202 0.000 1.021 288 S HN 0.246 nan 8.310 nan 0.000 0.566 289 F N 1.332 121.060 119.950 -0.370 0.000 2.626 289 F HA 0.626 5.153 4.527 -0.000 0.000 0.311 289 F C -1.241 174.039 175.800 -0.867 0.000 1.088 289 F CA -0.666 56.826 58.000 -0.847 0.000 0.949 289 F CB 1.746 40.065 39.000 -1.136 0.000 1.322 289 F HN 0.141 nan 8.300 nan 0.000 0.461 290 D N 2.064 121.687 120.400 -1.296 0.000 2.177 290 D HA 0.539 5.179 4.640 -0.000 0.000 0.247 290 D C 0.446 176.702 176.300 -0.074 0.000 1.063 290 D CA 0.180 53.797 54.000 -0.639 0.000 0.867 290 D CB 2.069 42.433 40.800 -0.727 0.000 1.168 290 D HN 0.650 nan 8.370 nan 0.000 0.445 291 A N 3.833 126.709 122.820 0.093 0.000 1.873 291 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 291 A C 1.892 179.703 177.584 0.379 0.000 1.186 291 A CA 1.028 53.189 52.037 0.206 0.000 0.616 291 A CB -0.522 18.491 19.000 0.022 0.000 0.823 291 A HN 0.689 nan 8.150 nan 0.000 0.442 292 N N 0.179 119.149 118.700 0.451 0.000 2.104 292 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 292 N C 1.788 177.441 175.510 0.238 0.000 1.024 292 N CA 1.759 55.030 53.050 0.369 0.000 0.853 292 N CB -0.859 37.792 38.487 0.273 0.000 1.008 292 N HN 0.555 nan 8.380 nan 0.000 0.424 293 C N 0.105 119.470 119.300 0.109 0.000 2.429 293 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 293 C C 2.463 177.633 174.990 0.300 0.000 1.262 293 C CA -0.065 58.984 59.018 0.052 0.000 1.733 293 C CB -1.450 26.117 27.740 -0.288 0.000 2.010 293 C HN 0.430 nan 8.230 nan 0.000 0.483 294 Y N 1.517 122.060 120.300 0.405 0.000 2.114 294 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 294 Y C 2.266 178.311 175.900 0.243 0.000 1.165 294 Y CA 1.904 60.254 58.100 0.416 0.000 1.148 294 Y CB -0.330 38.359 38.460 0.381 0.000 0.972 294 Y HN 0.270 nan 8.280 nan 0.000 0.504 295 I N -0.431 120.348 120.570 0.348 0.000 2.099 295 I HA -0.389 3.781 4.170 -0.000 0.000 0.239 295 I C 2.690 178.910 176.117 0.171 0.000 1.066 295 I CA 1.384 62.839 61.300 0.258 0.000 1.324 295 I CB -0.866 37.345 38.000 0.351 0.000 1.037 295 I HN 0.300 nan 8.210 nan 0.000 0.401 296 A N 0.639 123.566 122.820 0.179 0.000 1.892 296 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 296 A C 2.362 179.976 177.584 0.051 0.000 1.188 296 A CA 1.831 53.952 52.037 0.140 0.000 0.631 296 A CB -0.545 18.561 19.000 0.177 0.000 0.822 296 A HN 0.325 nan 8.150 nan 0.000 0.447 297 M N 0.150 119.759 119.600 0.015 0.000 2.086 297 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 297 M C 2.457 178.577 176.300 -0.299 0.000 1.067 297 M CA 2.327 57.560 55.300 -0.110 0.000 1.116 297 M CB -2.071 30.498 32.600 -0.050 0.000 1.348 297 M HN 0.731 nan 8.290 nan 0.000 0.407 298 T N -1.012 113.392 114.554 -0.251 0.000 2.867 298 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 298 T C 2.014 176.686 174.700 -0.047 0.000 1.057 298 T CA 0.933 62.917 62.100 -0.194 0.000 1.136 298 T CB -0.754 68.068 68.868 -0.076 0.000 0.874 298 T HN 0.328 nan 8.240 nan 0.000 0.466 299 L N 0.302 121.521 121.223 -0.008 0.000 2.191 299 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 299 L C 2.996 179.858 176.870 -0.013 0.000 1.103 299 L CA 1.253 56.117 54.840 0.041 0.000 0.769 299 L CB -0.490 41.613 42.059 0.073 0.000 0.908 299 L HN 0.260 nan 8.230 nan 0.000 0.438 300 K N -0.345 119.982 120.400 -0.122 0.000 2.074 300 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 300 K C 1.964 178.473 176.600 -0.151 0.000 1.048 300 K CA 1.663 57.837 56.287 -0.189 0.000 0.926 300 K CB -0.198 32.095 32.500 -0.346 0.000 0.713 300 K HN 0.062 nan 8.250 nan 0.000 0.444 301 F N 1.655 121.522 119.950 -0.139 0.000 2.154 301 F HA -0.245 4.282 4.527 -0.000 0.000 0.301 301 F C 1.938 177.737 175.800 -0.002 0.000 1.087 301 F CA 1.383 59.315 58.000 -0.113 0.000 1.274 301 F CB -0.378 38.493 39.000 -0.215 0.000 1.009 301 F HN 0.095 nan 8.300 nan 0.000 0.485 302 D N -1.082 119.425 120.400 0.179 0.000 2.277 302 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 302 D C 2.316 178.667 176.300 0.085 0.000 0.962 302 D CA 1.643 55.722 54.000 0.133 0.000 0.865 302 D CB -0.523 40.341 40.800 0.105 0.000 0.939 302 D HN 0.346 nan 8.370 nan 0.000 0.510 303 T N -2.382 112.208 114.554 0.059 0.000 3.100 303 T HA -0.071 4.279 4.350 -0.000 0.000 0.253 303 T C 0.826 175.539 174.700 0.022 0.000 1.118 303 T CA -0.186 61.924 62.100 0.016 0.000 1.058 303 T CB -0.281 68.574 68.868 -0.022 0.000 0.953 303 T HN 0.007 nan 8.240 nan 0.000 0.515 304 H N 1.996 121.044 119.070 -0.038 0.000 2.848 304 H HA 0.497 5.053 4.556 -0.000 0.000 0.317 304 H C -0.971 174.329 175.328 -0.047 0.000 1.046 304 H CA -0.249 55.762 56.048 -0.063 0.000 1.470 304 H CB 0.306 30.054 29.762 -0.023 0.000 1.483 304 H HN 0.212 nan 8.280 nan 0.000 0.548 305 D N 4.788 124.897 120.400 -0.484 0.000 2.369 305 D HA -0.022 4.618 4.640 -0.000 0.000 0.212 305 D C 0.916 176.967 176.300 -0.414 0.000 1.326 305 D CA -0.408 53.329 54.000 -0.437 0.000 0.933 305 D CB 0.160 40.827 40.800 -0.221 0.000 1.516 305 D HN 0.662 nan 8.370 nan 0.000 0.557 306 I N 1.142 121.451 120.570 -0.435 0.000 2.916 306 I HA -0.040 4.130 4.170 -0.000 0.000 0.267 306 I C 1.372 177.251 176.117 -0.396 0.000 1.263 306 I CA 1.187 62.263 61.300 -0.373 0.000 1.471 306 I CB -0.129 37.780 38.000 -0.152 0.000 1.089 306 I HN 0.199 nan 8.210 nan 0.000 0.468 307 S N 1.984 117.530 115.700 -0.257 0.000 2.503 307 S HA 0.058 4.528 4.470 -0.000 0.000 0.217 307 S C 1.234 175.726 174.600 -0.181 0.000 0.999 307 S CA -0.616 57.471 58.200 -0.188 0.000 0.914 307 S CB -0.352 62.784 63.200 -0.106 0.000 0.782 307 S HN 0.663 nan 8.310 nan 0.000 0.520 308 R N 0.950 121.334 120.500 -0.193 0.000 2.449 308 R HA 0.472 4.812 4.340 -0.000 0.000 0.296 308 R C 1.131 177.337 176.300 -0.158 0.000 1.047 308 R CA 0.577 56.586 56.100 -0.151 0.000 1.018 308 R CB -0.405 29.814 30.300 -0.135 0.000 0.962 308 R HN 0.390 nan 8.270 nan 0.000 0.428 309 G N 2.745 111.475 108.800 -0.118 0.000 2.184 309 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.264 309 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.264 309 G C 0.836 175.674 174.900 -0.103 0.000 0.975 309 G CA 0.511 45.548 45.100 -0.105 0.000 0.642 309 G HN 0.703 nan 8.290 nan 0.000 0.536 310 R N -0.564 119.865 120.500 -0.117 0.000 2.350 310 R HA 0.640 4.980 4.340 -0.000 0.000 0.199 310 R C 0.835 177.105 176.300 -0.049 0.000 0.876 310 R CA 0.938 56.978 56.100 -0.098 0.000 1.062 310 R CB 0.798 30.991 30.300 -0.178 0.000 1.263 310 R HN 0.931 nan 8.270 nan 0.000 0.641 311 A N -0.937 121.851 122.820 -0.053 0.000 2.599 311 A HA 0.551 4.871 4.320 -0.000 0.000 0.290 311 A C 0.174 177.740 177.584 -0.031 0.000 1.101 311 A CA -0.199 51.824 52.037 -0.025 0.000 0.674 311 A CB 0.848 19.846 19.000 -0.003 0.000 1.277 311 A HN 0.131 nan 8.150 nan 0.000 0.419 312 G N -0.408 108.382 108.800 -0.018 0.000 2.683 312 G HA2 0.408 4.368 3.960 -0.000 0.000 0.213 312 G HA3 0.408 4.368 3.960 -0.000 0.000 0.213 312 G C 0.576 175.465 174.900 -0.019 0.000 1.142 312 G CA 1.336 46.425 45.100 -0.019 0.000 0.793 312 G HN 1.828 nan 8.290 nan 0.000 0.534 313 S N -1.387 114.304 115.700 -0.016 0.000 2.638 313 S HA 0.510 4.980 4.470 -0.000 0.000 0.274 313 S C 0.720 175.312 174.600 -0.015 0.000 1.157 313 S CA -0.774 57.417 58.200 -0.016 0.000 0.826 313 S CB 1.112 64.308 63.200 -0.007 0.000 1.139 313 S HN -0.208 nan 8.310 nan 0.000 0.474 314 I N 1.151 121.711 120.570 -0.017 0.000 2.179 314 I HA -0.004 4.166 4.170 -0.000 0.000 0.242 314 I C -0.810 175.313 176.117 0.010 0.000 1.088 314 I CA 0.834 62.127 61.300 -0.011 0.000 1.357 314 I CB -2.753 35.237 38.000 -0.017 0.000 1.051 314 I HN 0.522 nan 8.210 nan 0.000 0.409 315 P HA -0.152 nan 4.420 nan 0.000 0.216 315 P C 1.502 178.817 177.300 0.026 0.000 1.150 315 P CA 1.417 64.526 63.100 0.015 0.000 0.837 315 P CB -0.019 31.686 31.700 0.008 0.000 0.786 316 E N -0.575 119.640 120.200 0.024 0.000 2.107 316 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 316 E C 2.083 178.719 176.600 0.060 0.000 0.982 316 E CA 1.022 57.441 56.400 0.032 0.000 0.809 316 E CB -0.480 29.233 29.700 0.021 0.000 0.756 316 E HN 0.159 nan 8.360 nan 0.000 0.459 317 A N 1.169 124.030 122.820 0.069 0.000 1.898 317 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 317 A C 2.168 179.885 177.584 0.222 0.000 1.181 317 A CA 0.863 52.989 52.037 0.149 0.000 0.620 317 A CB -0.571 18.477 19.000 0.080 0.000 0.819 317 A HN 0.124 nan 8.150 nan 0.000 0.442 318 L N -0.654 120.648 121.223 0.132 0.000 2.079 318 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 318 L C 2.949 179.849 176.870 0.050 0.000 1.081 318 L CA 1.041 55.938 54.840 0.095 0.000 0.752 318 L CB -0.404 41.687 42.059 0.053 0.000 0.896 318 L HN 0.437 nan 8.230 nan 0.000 0.433 319 A N -0.617 122.233 122.820 0.050 0.000 2.121 319 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 319 A C 2.151 179.749 177.584 0.024 0.000 1.154 319 A CA 1.061 53.115 52.037 0.030 0.000 0.679 319 A CB -0.449 18.569 19.000 0.030 0.000 0.795 319 A HN 0.404 nan 8.150 nan 0.000 0.458 320 M N -0.397 119.233 119.600 0.050 0.000 2.619 320 M HA 0.167 4.647 4.480 -0.000 0.000 0.251 320 M C -0.272 175.953 176.300 -0.125 0.000 1.106 320 M CA 0.616 55.934 55.300 0.029 0.000 1.086 320 M CB -0.146 32.560 32.600 0.177 0.000 1.465 320 M HN 0.205 nan 8.290 nan 0.000 0.506 321 I N 0.480 120.949 120.570 -0.169 0.000 2.308 321 I HA 0.032 4.202 4.170 -0.000 0.000 0.293 321 I C 0.959 177.015 176.117 -0.101 0.000 1.078 321 I CA -0.052 61.101 61.300 -0.244 0.000 1.292 321 I CB 0.864 38.723 38.000 -0.236 0.000 1.423 321 I HN 0.018 nan 8.210 nan 0.000 0.493 322 T N 3.680 118.185 114.554 -0.081 0.000 3.051 322 T HA 0.028 4.378 4.350 -0.000 0.000 0.255 322 T C 0.833 175.535 174.700 0.004 0.000 1.085 322 T CA 0.182 62.268 62.100 -0.022 0.000 1.109 322 T CB -0.014 68.849 68.868 -0.008 0.000 0.921 322 T HN 0.497 nan 8.240 nan 0.000 0.488 323 Q N 2.104 121.907 119.800 0.005 0.000 2.428 323 Q HA 0.168 4.508 4.340 -0.000 0.000 0.276 323 Q C -2.498 173.544 176.000 0.071 0.000 1.059 323 Q CA -0.944 54.884 55.803 0.042 0.000 0.923 323 Q CB -0.114 28.655 28.738 0.051 0.000 1.283 323 Q HN 0.139 nan 8.270 nan 0.000 0.447 324 P HA 0.094 nan 4.420 nan 0.000 0.265 324 P C -1.505 175.973 177.300 0.297 0.000 1.193 324 P CA 0.264 63.488 63.100 0.206 0.000 0.765 324 P CB 0.695 32.529 31.700 0.222 0.000 0.823 325 A N 3.470 126.394 122.820 0.172 0.000 2.393 325 A HA 0.635 4.955 4.320 -0.000 0.000 0.306 325 A C -1.480 175.915 177.584 -0.315 0.000 1.050 325 A CA -0.623 51.409 52.037 -0.009 0.000 0.724 325 A CB 0.933 19.929 19.000 -0.006 0.000 1.248 325 A HN 0.508 nan 8.150 nan 0.000 0.424 326 L N 3.445 124.267 121.223 -0.668 0.000 2.294 326 L HA 0.651 4.991 4.340 -0.000 0.000 0.283 326 L C -1.121 175.575 176.870 -0.291 0.000 1.015 326 L CA -0.247 54.176 54.840 -0.696 0.000 0.831 326 L CB 0.604 41.904 42.059 -1.264 0.000 1.217 326 L HN 0.562 nan 8.230 nan 0.000 0.420 327 I N 6.452 126.940 120.570 -0.137 0.000 2.312 327 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 327 I C -0.233 175.898 176.117 0.022 0.000 1.031 327 I CA -0.033 61.267 61.300 -0.000 0.000 1.293 327 I CB 0.789 38.822 38.000 0.055 0.000 1.403 327 I HN 0.469 nan 8.210 nan 0.000 0.484 328 I N 6.698 127.313 120.570 0.074 0.000 2.354 328 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 328 I C -0.062 176.129 176.117 0.124 0.000 0.989 328 I CA -0.501 60.864 61.300 0.108 0.000 1.188 328 I CB 1.314 39.410 38.000 0.161 0.000 1.342 328 I HN 0.708 nan 8.210 nan 0.000 0.457 329 C N 3.379 122.677 119.300 -0.003 0.000 3.332 329 C HA 0.976 5.436 4.460 -0.000 0.000 0.329 329 C C -0.575 174.114 174.990 -0.501 0.000 1.434 329 C CA -0.685 58.205 59.018 -0.214 0.000 1.314 329 C CB 1.238 28.600 27.740 -0.631 0.000 1.664 329 C HN 0.908 nan 8.230 nan 0.000 0.457 330 A N 0.471 122.900 122.820 -0.652 0.000 2.365 330 A HA 0.779 5.099 4.320 -0.000 0.000 0.318 330 A C 0.749 178.235 177.584 -0.164 0.000 1.091 330 A CA -0.708 50.967 52.037 -0.604 0.000 0.763 330 A CB 1.044 19.465 19.000 -0.965 0.000 1.248 330 A HN 1.007 nan 8.150 nan 0.000 0.442 331 R N 0.754 121.166 120.500 -0.147 0.000 2.159 331 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 331 R C 0.781 177.056 176.300 -0.041 0.000 1.131 331 R CA 1.933 57.950 56.100 -0.138 0.000 0.982 331 R CB 0.007 30.117 30.300 -0.318 0.000 0.868 331 R HN 0.766 nan 8.270 nan 0.000 0.453 332 S N -0.279 115.406 115.700 -0.025 0.000 2.624 332 S HA 0.079 4.549 4.470 -0.000 0.000 0.246 332 S C -0.427 174.244 174.600 0.117 0.000 1.072 332 S CA -0.760 57.462 58.200 0.036 0.000 1.045 332 S CB 0.472 63.680 63.200 0.013 0.000 0.851 332 S HN 0.071 nan 8.310 nan 0.000 0.480 333 D N 2.311 122.818 120.400 0.179 0.000 2.451 333 D HA 0.125 4.765 4.640 -0.000 0.000 0.254 333 D C 1.212 177.663 176.300 0.252 0.000 1.204 333 D CA 0.439 54.631 54.000 0.320 0.000 0.896 333 D CB 0.848 41.923 40.800 0.459 0.000 1.136 333 D HN 0.397 nan 8.370 nan 0.000 0.499 334 G N 3.247 112.180 108.800 0.221 0.000 2.813 334 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.209 334 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.209 334 G C 1.451 176.501 174.900 0.250 0.000 1.150 334 G CA 0.054 45.267 45.100 0.188 0.000 0.785 334 G HN 0.532 nan 8.290 nan 0.000 0.535 335 L N -1.604 119.683 121.223 0.106 0.000 2.445 335 L HA 0.353 4.693 4.340 -0.000 0.000 0.207 335 L C -0.098 176.546 176.870 -0.377 0.000 1.053 335 L CA 0.171 54.903 54.840 -0.180 0.000 0.841 335 L CB 0.448 42.115 42.059 -0.652 0.000 1.074 335 L HN 0.090 nan 8.230 nan 0.000 0.479 336 Y N 0.337 120.802 120.300 0.275 0.000 2.328 336 Y HA 0.281 4.831 4.550 -0.000 0.000 0.333 336 Y C 0.525 176.653 175.900 0.380 0.000 0.958 336 Y CA -1.068 57.226 58.100 0.322 0.000 1.167 336 Y CB 1.442 40.146 38.460 0.407 0.000 1.151 336 Y HN -0.078 nan 8.280 nan 0.000 0.470 337 S N 2.467 118.395 115.700 0.380 0.000 2.601 337 S HA 0.115 4.585 4.470 -0.000 0.000 0.271 337 S C 0.914 175.771 174.600 0.428 0.000 1.305 337 S CA -0.662 57.724 58.200 0.311 0.000 1.022 337 S CB 0.601 63.899 63.200 0.164 0.000 0.940 337 S HN 0.699 nan 8.310 nan 0.000 0.525 338 F N 2.030 122.103 119.950 0.206 0.000 2.087 338 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 338 F C 1.648 177.553 175.800 0.175 0.000 1.100 338 F CA 2.404 60.501 58.000 0.160 0.000 1.226 338 F CB -0.593 38.442 39.000 0.057 0.000 0.983 338 F HN 0.656 nan 8.300 nan 0.000 0.479 339 D N 0.119 120.569 120.400 0.084 0.000 2.144 339 D HA -0.214 4.426 4.640 -0.000 0.000 0.199 339 D C 2.213 178.471 176.300 -0.070 0.000 0.984 339 D CA 1.695 55.670 54.000 -0.041 0.000 0.834 339 D CB -0.514 40.322 40.800 0.059 0.000 0.955 339 D HN 0.725 nan 8.370 nan 0.000 0.465 340 E N -0.346 119.857 120.200 0.005 0.000 2.208 340 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 340 E C 1.474 178.000 176.600 -0.123 0.000 0.988 340 E CA 0.925 57.303 56.400 -0.037 0.000 0.828 340 E CB -0.314 29.387 29.700 0.003 0.000 0.763 340 E HN 0.379 nan 8.360 nan 0.000 0.478 341 H N 0.481 119.512 119.070 -0.065 0.000 2.363 341 H HA -0.013 4.543 4.556 -0.000 0.000 0.301 341 H C 2.172 177.396 175.328 -0.174 0.000 1.074 341 H CA 1.552 57.546 56.048 -0.089 0.000 1.354 341 H CB 0.049 29.770 29.762 -0.069 0.000 1.397 341 H HN -0.012 nan 8.280 nan 0.000 0.516 342 V N 0.896 120.680 119.914 -0.217 0.000 2.332 342 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 342 V C 2.355 178.382 176.094 -0.112 0.000 1.055 342 V CA 2.240 64.397 62.300 -0.239 0.000 1.038 342 V CB -0.444 31.149 31.823 -0.383 0.000 0.651 342 V HN 0.548 nan 8.190 nan 0.000 0.450 343 E N -0.277 119.870 120.200 -0.089 0.000 2.058 343 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 343 E C 2.251 178.830 176.600 -0.035 0.000 0.997 343 E CA 1.939 58.310 56.400 -0.049 0.000 0.801 343 E CB -0.190 29.488 29.700 -0.037 0.000 0.746 343 E HN 0.571 nan 8.360 nan 0.000 0.450 344 M N 0.120 119.695 119.600 -0.041 0.000 2.073 344 M HA -0.141 4.339 4.480 -0.000 0.000 0.258 344 M C 2.456 178.749 176.300 -0.013 0.000 1.070 344 M CA 1.916 57.203 55.300 -0.021 0.000 1.103 344 M CB -0.568 32.018 32.600 -0.024 0.000 1.321 344 M HN 0.304 nan 8.290 nan 0.000 0.405 345 G N -0.455 108.334 108.800 -0.020 0.000 2.450 345 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 345 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 345 G C 1.635 176.527 174.900 -0.013 0.000 1.130 345 G CA 0.756 45.846 45.100 -0.017 0.000 0.760 345 G HN 0.388 nan 8.290 nan 0.000 0.557 346 R N 0.108 120.597 120.500 -0.018 0.000 2.073 346 R HA 0.008 4.348 4.340 -0.000 0.000 0.229 346 R C 2.378 178.677 176.300 -0.002 0.000 1.120 346 R CA 1.550 57.645 56.100 -0.010 0.000 0.967 346 R CB -0.071 30.221 30.300 -0.014 0.000 0.862 346 R HN 0.367 nan 8.270 nan 0.000 0.436 347 S N 0.107 115.807 115.700 -0.000 0.000 2.470 347 S HA 0.203 4.673 4.470 -0.000 0.000 0.222 347 S C 0.801 175.407 174.600 0.010 0.000 1.024 347 S CA -0.136 58.068 58.200 0.007 0.000 0.931 347 S CB 0.341 63.547 63.200 0.011 0.000 0.791 347 S HN 0.170 nan 8.310 nan 0.000 0.513 348 I N 4.321 124.895 120.570 0.007 0.000 2.505 348 I HA 0.075 4.245 4.170 -0.000 0.000 0.287 348 I C -1.325 174.797 176.117 0.008 0.000 1.104 348 I CA -1.681 59.622 61.300 0.005 0.000 1.387 348 I CB 0.963 38.964 38.000 0.002 0.000 1.404 348 I HN 0.054 nan 8.210 nan 0.000 0.528 349 P HA -0.132 nan 4.420 nan 0.000 0.216 349 P C 0.071 177.383 177.300 0.020 0.000 1.153 349 P CA 1.401 64.510 63.100 0.014 0.000 0.848 349 P CB 0.126 31.834 31.700 0.013 0.000 0.787 350 N N 0.640 119.356 118.700 0.027 0.000 3.194 350 N HA 0.161 4.901 4.740 -0.000 0.000 0.271 350 N C -0.190 175.351 175.510 0.051 0.000 1.308 350 N CA 0.087 53.163 53.050 0.043 0.000 1.042 350 N CB 0.493 39.012 38.487 0.054 0.000 1.310 350 N HN 0.184 nan 8.380 nan 0.000 0.502 351 S N 0.248 115.966 115.700 0.030 0.000 2.568 351 S HA 0.656 5.126 4.470 -0.000 0.000 0.293 351 S C -0.324 174.274 174.600 -0.002 0.000 1.089 351 S CA -0.951 57.254 58.200 0.007 0.000 0.945 351 S CB 2.913 66.109 63.200 -0.005 0.000 1.077 351 S HN 0.436 nan 8.310 nan 0.000 0.485 352 R N 0.851 121.325 120.500 -0.043 0.000 2.621 352 R HA 0.642 4.982 4.340 -0.000 0.000 0.292 352 R C -1.784 174.480 176.300 -0.059 0.000 0.969 352 R CA -0.909 55.169 56.100 -0.037 0.000 0.887 352 R CB 1.336 31.620 30.300 -0.028 0.000 1.180 352 R HN 0.713 nan 8.270 nan 0.000 0.450 353 L N 4.574 125.781 121.223 -0.026 0.000 2.292 353 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 353 L C -1.137 175.729 176.870 -0.006 0.000 1.065 353 L CA -0.145 54.686 54.840 -0.015 0.000 0.806 353 L CB 1.356 43.413 42.059 -0.004 0.000 1.175 353 L HN 0.754 nan 8.230 nan 0.000 0.431 354 C N 6.106 125.401 119.300 -0.009 0.000 2.293 354 C HA 0.691 5.151 4.460 -0.000 0.000 0.323 354 C C -0.508 174.491 174.990 0.014 0.000 1.240 354 C CA -0.642 58.377 59.018 0.002 0.000 1.497 354 C CB 0.210 27.942 27.740 -0.014 0.000 2.171 354 C HN 0.602 nan 8.230 nan 0.000 0.465 355 V N 7.625 127.553 119.914 0.023 0.000 2.350 355 V HA 0.291 4.411 4.120 -0.000 0.000 0.276 355 V C 0.315 176.378 176.094 -0.050 0.000 1.028 355 V CA -0.348 61.955 62.300 0.005 0.000 0.860 355 V CB 1.278 33.150 31.823 0.081 0.000 0.990 355 V HN 0.727 nan 8.190 nan 0.000 0.453 356 V N 3.943 123.781 119.914 -0.126 0.000 2.555 356 V HA 0.091 4.211 4.120 -0.000 0.000 0.286 356 V C 0.536 176.562 176.094 -0.114 0.000 1.044 356 V CA -0.188 62.054 62.300 -0.096 0.000 1.026 356 V CB 1.352 33.141 31.823 -0.057 0.000 0.981 356 V HN 0.950 nan 8.190 nan 0.000 0.480 357 D N 3.977 124.344 120.400 -0.055 0.000 2.383 357 D HA 0.311 4.951 4.640 -0.000 0.000 0.245 357 D C -0.036 176.241 176.300 -0.038 0.000 1.263 357 D CA 0.616 54.585 54.000 -0.051 0.000 0.936 357 D CB 0.249 41.031 40.800 -0.030 0.000 1.053 357 D HN 0.711 nan 8.370 nan 0.000 0.507 358 T N 1.939 116.458 114.554 -0.058 0.000 2.802 358 T HA 0.279 4.629 4.350 -0.000 0.000 0.311 358 T C 0.047 174.726 174.700 -0.036 0.000 1.405 358 T CA -0.762 61.322 62.100 -0.026 0.000 1.016 358 T CB 0.756 69.629 68.868 0.009 0.000 1.352 358 T HN 0.307 nan 8.240 nan 0.000 0.498 359 N N 0.997 119.694 118.700 -0.006 0.000 2.184 359 N HA 0.138 4.878 4.740 -0.000 0.000 0.206 359 N C 0.014 175.543 175.510 0.031 0.000 1.151 359 N CA -0.290 52.759 53.050 -0.002 0.000 0.878 359 N CB 0.253 38.737 38.487 -0.005 0.000 1.014 359 N HN 0.566 nan 8.380 nan 0.000 0.512 360 E N 0.293 120.530 120.200 0.063 0.000 2.410 360 E HA 0.249 4.599 4.350 -0.000 0.000 0.255 360 E C 0.696 177.386 176.600 0.150 0.000 1.194 360 E CA 0.113 56.580 56.400 0.112 0.000 0.955 360 E CB 0.580 30.373 29.700 0.154 0.000 0.988 360 E HN 0.331 nan 8.360 nan 0.000 0.461 361 G N -0.403 108.511 108.800 0.189 0.000 2.882 361 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.164 361 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.164 361 G C 0.775 175.919 174.900 0.406 0.000 1.429 361 G CA 0.210 45.461 45.100 0.252 0.000 1.059 361 G HN 0.667 nan 8.290 nan 0.000 0.581 362 H N -0.220 119.043 119.070 0.322 0.000 2.387 362 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 362 H C 1.992 177.435 175.328 0.191 0.000 1.099 362 H CA 2.031 58.319 56.048 0.400 0.000 1.315 362 H CB -0.200 29.793 29.762 0.385 0.000 1.380 362 H HN 0.357 nan 8.280 nan 0.000 0.513 363 D N -0.077 120.286 120.400 -0.062 0.000 2.382 363 D HA -0.280 4.360 4.640 -0.000 0.000 0.194 363 D C 1.994 177.999 176.300 -0.492 0.000 1.026 363 D CA 1.574 55.366 54.000 -0.346 0.000 0.913 363 D CB -0.723 40.045 40.800 -0.052 0.000 0.894 363 D HN 0.670 nan 8.370 nan 0.000 0.453 364 F N 0.385 120.242 119.950 -0.155 0.000 2.236 364 F HA -0.203 4.324 4.527 -0.000 0.000 0.302 364 F C 2.015 177.813 175.800 -0.003 0.000 1.073 364 F CA 0.850 58.828 58.000 -0.037 0.000 1.336 364 F CB -1.589 37.445 39.000 0.057 0.000 1.040 364 F HN 0.065 nan 8.300 nan 0.000 0.507 365 F N -0.424 118.934 119.950 -0.988 0.000 2.502 365 F HA 0.143 4.670 4.527 -0.000 0.000 0.298 365 F C 1.524 177.411 175.800 0.146 0.000 1.111 365 F CA 0.492 58.184 58.000 -0.515 0.000 1.445 365 F CB -1.361 37.314 39.000 -0.542 0.000 1.081 365 F HN -0.030 nan 8.300 nan 0.000 0.558 366 V N 0.113 119.773 119.914 -0.424 0.000 2.788 366 V HA -0.065 4.055 4.120 -0.000 0.000 0.241 366 V C 2.295 178.403 176.094 0.023 0.000 1.083 366 V CA 0.793 63.048 62.300 -0.075 0.000 1.103 366 V CB -0.066 31.566 31.823 -0.318 0.000 0.800 366 V HN 0.216 nan 8.190 nan 0.000 0.476 367 M N -0.050 119.520 119.600 -0.050 0.000 2.229 367 M HA -0.002 4.478 4.480 -0.000 0.000 0.264 367 M C 1.063 177.411 176.300 0.080 0.000 1.063 367 M CA 1.337 56.656 55.300 0.031 0.000 1.114 367 M CB -0.698 31.924 32.600 0.037 0.000 1.387 367 M HN 0.272 nan 8.290 nan 0.000 0.420 368 E N -0.093 120.179 120.200 0.121 0.000 2.939 368 E HA 0.376 4.726 4.350 -0.000 0.000 0.215 368 E C 1.271 177.951 176.600 0.133 0.000 1.025 368 E CA -0.052 56.434 56.400 0.142 0.000 1.259 368 E CB 0.015 29.846 29.700 0.218 0.000 1.228 368 E HN 0.242 nan 8.360 nan 0.000 0.443 369 A N 0.990 123.884 122.820 0.124 0.000 1.986 369 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 369 A C 1.668 179.223 177.584 -0.048 0.000 1.171 369 A CA 1.605 53.688 52.037 0.078 0.000 0.640 369 A CB -0.074 19.004 19.000 0.130 0.000 0.811 369 A HN 0.082 nan 8.150 nan 0.000 0.451 370 D N -0.538 119.850 120.400 -0.020 0.000 2.149 370 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 370 D C 1.931 178.197 176.300 -0.057 0.000 0.972 370 D CA 1.181 55.147 54.000 -0.056 0.000 0.835 370 D CB -0.219 40.564 40.800 -0.028 0.000 0.966 370 D HN 0.495 nan 8.370 nan 0.000 0.476 371 K N 0.291 120.687 120.400 -0.007 0.000 2.097 371 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 371 K C 2.121 178.717 176.600 -0.006 0.000 1.050 371 K CA 0.487 56.778 56.287 0.008 0.000 0.938 371 K CB 0.081 32.615 32.500 0.056 0.000 0.718 371 K HN -0.024 nan 8.250 nan 0.000 0.442 372 V N 2.292 122.204 119.914 -0.002 0.000 2.307 372 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 372 V C 2.229 178.184 176.094 -0.232 0.000 1.045 372 V CA 1.756 64.021 62.300 -0.059 0.000 1.024 372 V CB -0.683 31.126 31.823 -0.023 0.000 0.651 372 V HN 0.484 nan 8.190 nan 0.000 0.449 373 N N 0.643 119.154 118.700 -0.315 0.000 2.036 373 N HA -0.256 4.484 4.740 -0.000 0.000 0.195 373 N C 1.504 176.858 175.510 -0.260 0.000 1.037 373 N CA 2.328 55.142 53.050 -0.393 0.000 0.855 373 N CB -0.190 38.081 38.487 -0.360 0.000 1.033 373 N HN 0.466 nan 8.380 nan 0.000 0.423 374 D N 0.659 120.963 120.400 -0.160 0.000 2.117 374 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 374 D C 1.944 178.198 176.300 -0.077 0.000 0.987 374 D CA 1.330 55.269 54.000 -0.103 0.000 0.829 374 D CB -0.603 40.159 40.800 -0.063 0.000 0.961 374 D HN 0.451 nan 8.370 nan 0.000 0.460 375 A N 0.576 123.355 122.820 -0.069 0.000 1.877 375 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 375 A C 2.528 180.096 177.584 -0.025 0.000 1.186 375 A CA 1.499 53.515 52.037 -0.036 0.000 0.620 375 A CB -0.841 18.142 19.000 -0.028 0.000 0.822 375 A HN 0.152 nan 8.150 nan 0.000 0.443 376 V N 0.125 119.981 119.914 -0.097 0.000 2.358 376 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 376 V C 2.680 178.751 176.094 -0.039 0.000 1.047 376 V CA 2.271 64.523 62.300 -0.080 0.000 1.035 376 V CB -0.830 30.827 31.823 -0.277 0.000 0.658 376 V HN 0.691 nan 8.190 nan 0.000 0.452 377 R N 0.401 120.827 120.500 -0.124 0.000 2.081 377 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 377 R C 2.354 178.643 176.300 -0.018 0.000 1.131 377 R CA 1.758 57.805 56.100 -0.089 0.000 0.960 377 R CB -0.788 29.438 30.300 -0.124 0.000 0.856 377 R HN 0.508 nan 8.270 nan 0.000 0.436 378 G N 0.453 109.255 108.800 0.003 0.000 2.440 378 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 378 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 378 G C 1.225 176.177 174.900 0.087 0.000 1.154 378 G CA 0.737 45.858 45.100 0.035 0.000 0.767 378 G HN 0.412 nan 8.290 nan 0.000 0.552 379 F N 0.803 120.726 119.950 -0.044 0.000 2.113 379 F HA 0.063 4.590 4.527 -0.000 0.000 0.297 379 F C 2.272 178.057 175.800 -0.024 0.000 1.103 379 F CA 0.696 58.677 58.000 -0.031 0.000 1.248 379 F CB -0.372 38.605 39.000 -0.037 0.000 0.999 379 F HN 0.028 nan 8.300 nan 0.000 0.475 380 L N 0.471 121.622 121.223 -0.120 0.000 2.265 380 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 380 L C 1.786 178.586 176.870 -0.118 0.000 1.117 380 L CA 1.534 56.258 54.840 -0.192 0.000 0.782 380 L CB -1.194 40.825 42.059 -0.067 0.000 0.914 380 L HN 0.116 nan 8.230 nan 0.000 0.441 381 D N -1.487 118.869 120.400 -0.074 0.000 2.249 381 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 381 D C 1.198 177.457 176.300 -0.069 0.000 0.962 381 D CA 0.202 54.174 54.000 -0.047 0.000 0.860 381 D CB 0.053 40.838 40.800 -0.024 0.000 0.955 381 D HN 0.407 nan 8.370 nan 0.000 0.505 382 Q N 0.000 119.741 119.800 -0.099 0.000 2.315 382 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 382 Q CA 0.000 55.751 55.803 -0.087 0.000 1.022 382 Q CB 0.000 28.685 28.738 -0.088 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481