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 3hek_1_A DATA FIRST_RESID 10 DATA SEQUENCE QPMEEEEVET FAFQAEIAQL MSLIINTFYS NKEIFLRELI SNSSDALDKI DATA SEQUENCE RYESLTDPSK LDSGKELHIN LIPNKQDRTL TIVDTGIGMT KADLINNLGT DATA SEQUENCE IAKSGTKAFM EALQAGADIS MIGQFGVGFY SAYLVAEKVT VITKHNDDEQ DATA SEQUENCE YAWESSAGGS FTVRTDTGEP MGRGTKVILH LKEDQTEYLE ERRIKEIVKK DATA SEQUENCE HSQFIGYPIT LFVEKELEHH 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.002 176.000 0.003 0.000 1.003 10 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 10 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 11 P HA 0.200 nan 4.420 nan 0.000 0.269 11 P C 0.917 178.220 177.300 0.004 0.000 1.209 11 P CA -0.151 62.952 63.100 0.003 0.000 0.776 11 P CB 0.899 32.601 31.700 0.003 0.000 0.876 12 M N 0.118 119.721 119.600 0.005 0.000 2.143 12 M HA -0.186 4.294 4.480 0.000 0.000 0.258 12 M C 0.800 177.104 176.300 0.006 0.000 1.071 12 M CA 1.846 57.150 55.300 0.006 0.000 1.088 12 M CB -0.521 32.084 32.600 0.008 0.000 1.360 12 M HN 0.609 nan 8.290 nan 0.000 0.404 13 E N -1.031 119.173 120.200 0.007 0.000 2.401 13 E HA 0.510 4.860 4.350 0.000 0.000 0.280 13 E C -1.081 175.524 176.600 0.007 0.000 1.039 13 E CA -0.966 55.438 56.400 0.007 0.000 0.814 13 E CB 1.783 31.488 29.700 0.009 0.000 1.275 13 E HN 0.136 nan 8.360 nan 0.000 0.448 14 E N 1.186 121.391 120.200 0.008 0.000 2.321 14 E HA 0.286 4.636 4.350 0.000 0.000 0.278 14 E C -1.699 174.907 176.600 0.011 0.000 0.902 14 E CA -0.507 55.898 56.400 0.008 0.000 0.758 14 E CB 1.890 31.593 29.700 0.005 0.000 1.213 14 E HN 0.599 nan 8.360 nan 0.000 0.426 15 E N 2.719 122.927 120.200 0.014 0.000 2.413 15 E HA 0.371 4.721 4.350 0.000 0.000 0.277 15 E C -1.127 175.484 176.600 0.019 0.000 0.958 15 E CA -1.002 55.411 56.400 0.021 0.000 0.779 15 E CB 1.602 31.320 29.700 0.030 0.000 1.278 15 E HN 0.264 nan 8.360 nan 0.000 0.456 16 E N 0.939 121.154 120.200 0.024 0.000 2.316 16 E HA 0.272 4.622 4.350 0.000 0.000 0.275 16 E C -1.299 175.314 176.600 0.022 0.000 1.029 16 E CA -0.361 56.048 56.400 0.015 0.000 0.871 16 E CB 1.346 31.057 29.700 0.018 0.000 1.022 16 E HN 0.371 nan 8.360 nan 0.000 0.418 17 V N 4.966 124.877 119.914 -0.005 0.000 2.448 17 V HA 0.301 4.421 4.120 0.000 0.000 0.295 17 V C -0.417 175.638 176.094 -0.065 0.000 1.025 17 V CA -0.729 61.565 62.300 -0.010 0.000 0.859 17 V CB 1.592 33.404 31.823 -0.019 0.000 0.988 17 V HN 0.689 nan 8.190 nan 0.000 0.431 18 E N 2.296 122.456 120.200 -0.067 0.000 2.175 18 E HA 0.562 4.912 4.350 0.000 0.000 0.278 18 E C -0.681 175.728 176.600 -0.318 0.000 0.969 18 E CA -0.477 55.787 56.400 -0.227 0.000 0.796 18 E CB 1.745 31.336 29.700 -0.182 0.000 1.104 18 E HN 0.627 nan 8.360 nan 0.000 0.395 19 T N 3.003 117.263 114.554 -0.491 0.000 2.779 19 T HA 0.473 4.823 4.350 0.000 0.000 0.280 19 T C -0.912 173.333 174.700 -0.759 0.000 0.987 19 T CA -0.508 61.298 62.100 -0.490 0.000 0.966 19 T CB 0.260 68.936 68.868 -0.321 0.000 0.933 19 T HN 0.217 nan 8.240 nan 0.000 0.442 20 F N 1.478 120.953 119.950 -0.791 0.000 2.532 20 F HA 0.656 5.183 4.527 0.000 0.000 0.321 20 F C 0.534 175.879 175.800 -0.759 0.000 1.089 20 F CA -1.174 56.317 58.000 -0.848 0.000 0.926 20 F CB 1.386 39.610 39.000 -1.292 0.000 1.168 20 F HN 0.610 nan 8.300 nan 0.000 0.459 21 A N 2.901 125.615 122.820 -0.178 0.000 2.401 21 A HA 0.511 4.831 4.320 0.000 0.000 0.259 21 A C -0.749 176.883 177.584 0.081 0.000 1.103 21 A CA -0.293 51.712 52.037 -0.052 0.000 0.789 21 A CB -0.072 18.940 19.000 0.020 0.000 1.035 21 A HN 0.549 nan 8.150 nan 0.000 0.491 22 F N 1.195 121.290 119.950 0.242 0.000 2.506 22 F HA 0.114 4.641 4.527 -0.000 0.000 0.351 22 F C 1.396 177.296 175.800 0.166 0.000 1.136 22 F CA 0.692 58.866 58.000 0.290 0.000 1.298 22 F CB 0.625 39.757 39.000 0.221 0.000 1.145 22 F HN 0.601 nan 8.300 nan 0.000 0.593 23 Q N 2.402 122.427 119.800 0.375 0.000 2.349 23 Q HA 0.063 4.403 4.340 0.000 0.000 0.287 23 Q C 0.996 177.092 176.000 0.159 0.000 1.044 23 Q CA 0.391 56.322 55.803 0.213 0.000 0.918 23 Q CB 1.258 30.100 28.738 0.173 0.000 1.242 23 Q HN 0.912 nan 8.270 nan 0.000 0.405 24 A N 4.741 127.622 122.820 0.103 0.000 1.903 24 A HA -0.266 4.054 4.320 0.000 0.000 0.219 24 A C 1.667 179.266 177.584 0.025 0.000 1.191 24 A CA 2.128 54.203 52.037 0.064 0.000 0.638 24 A CB -0.365 18.662 19.000 0.045 0.000 0.823 24 A HN 0.839 nan 8.150 nan 0.000 0.451 25 E N -0.080 120.129 120.200 0.016 0.000 2.077 25 E HA -0.113 4.237 4.350 0.000 0.000 0.193 25 E C 1.831 178.388 176.600 -0.072 0.000 0.989 25 E CA 1.136 57.525 56.400 -0.018 0.000 0.800 25 E CB -0.385 29.314 29.700 -0.002 0.000 0.746 25 E HN 0.720 nan 8.360 nan 0.000 0.452 26 I N 0.390 120.914 120.570 -0.076 0.000 2.226 26 I HA -0.278 3.892 4.170 0.000 0.000 0.245 26 I C 2.253 178.150 176.117 -0.365 0.000 1.100 26 I CA 1.013 62.165 61.300 -0.248 0.000 1.374 26 I CB -0.369 37.534 38.000 -0.163 0.000 1.057 26 I HN 0.088 nan 8.210 nan 0.000 0.413 27 A N 0.256 122.959 122.820 -0.194 0.000 1.908 27 A HA -0.309 4.011 4.320 0.000 0.000 0.218 27 A C 2.332 179.811 177.584 -0.176 0.000 1.181 27 A CA 2.050 53.971 52.037 -0.192 0.000 0.627 27 A CB -0.767 18.235 19.000 0.003 0.000 0.818 27 A HN 0.537 nan 8.150 nan 0.000 0.445 28 Q N -0.943 118.786 119.800 -0.119 0.000 2.050 28 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 28 Q C 2.004 177.933 176.000 -0.117 0.000 0.980 28 Q CA 1.752 57.499 55.803 -0.093 0.000 0.840 28 Q CB -0.265 28.434 28.738 -0.064 0.000 0.898 28 Q HN 0.523 nan 8.270 nan 0.000 0.424 29 L N 0.505 121.634 121.223 -0.155 0.000 2.046 29 L HA -0.164 4.176 4.340 0.000 0.000 0.208 29 L C 2.157 178.929 176.870 -0.164 0.000 1.077 29 L CA 1.839 56.594 54.840 -0.140 0.000 0.747 29 L CB -0.446 41.518 42.059 -0.158 0.000 0.896 29 L HN 0.350 nan 8.230 nan 0.000 0.432 30 M N -1.699 117.720 119.600 -0.301 0.000 2.117 30 M HA -0.184 4.296 4.480 0.000 0.000 0.262 30 M C 2.482 178.674 176.300 -0.181 0.000 1.065 30 M CA 1.836 56.944 55.300 -0.320 0.000 1.114 30 M CB -0.528 31.734 32.600 -0.564 0.000 1.361 30 M HN 0.394 nan 8.290 nan 0.000 0.408 31 S N 0.758 116.371 115.700 -0.145 0.000 2.368 31 S HA -0.127 4.343 4.470 0.000 0.000 0.225 31 S C 1.772 176.361 174.600 -0.018 0.000 1.030 31 S CA 1.041 59.198 58.200 -0.071 0.000 0.999 31 S CB -0.188 62.977 63.200 -0.059 0.000 0.844 31 S HN 0.339 nan 8.310 nan 0.000 0.459 32 L N 1.610 122.825 121.223 -0.013 0.000 1.994 32 L HA 0.071 4.411 4.340 0.000 0.000 0.208 32 L C 2.104 179.061 176.870 0.144 0.000 1.071 32 L CA 1.751 56.618 54.840 0.045 0.000 0.745 32 L CB -0.631 41.440 42.059 0.020 0.000 0.892 32 L HN 0.394 nan 8.230 nan 0.000 0.431 33 I N -0.896 119.745 120.570 0.119 0.000 2.179 33 I HA -0.312 3.858 4.170 0.000 0.000 0.242 33 I C 2.441 178.684 176.117 0.210 0.000 1.088 33 I CA 1.709 63.121 61.300 0.186 0.000 1.357 33 I CB -0.181 37.881 38.000 0.103 0.000 1.051 33 I HN 0.286 nan 8.210 nan 0.000 0.409 34 I N 0.476 121.117 120.570 0.119 0.000 2.761 34 I HA -0.181 3.989 4.170 0.000 0.000 0.261 34 I C 1.711 177.890 176.117 0.102 0.000 1.198 34 I CA 1.105 62.477 61.300 0.120 0.000 1.482 34 I CB -0.101 37.945 38.000 0.076 0.000 1.100 34 I HN 0.293 nan 8.210 nan 0.000 0.445 35 N N -0.352 118.399 118.700 0.084 0.000 2.348 35 N HA 0.089 4.829 4.740 0.000 0.000 0.183 35 N C 0.223 175.754 175.510 0.034 0.000 1.094 35 N CA 0.312 53.395 53.050 0.054 0.000 0.885 35 N CB 0.435 38.940 38.487 0.029 0.000 1.065 35 N HN 0.142 nan 8.380 nan 0.000 0.472 36 T N 1.109 115.676 114.554 0.021 0.000 2.882 36 T HA 0.230 4.580 4.350 0.000 0.000 0.287 36 T C -0.241 174.250 174.700 -0.348 0.000 0.992 36 T CA -0.522 61.480 62.100 -0.164 0.000 1.076 36 T CB 1.100 69.813 68.868 -0.259 0.000 0.961 36 T HN -0.004 nan 8.240 nan 0.000 0.490 37 F N 3.594 123.283 119.950 -0.435 0.000 2.495 37 F HA 0.419 4.946 4.527 -0.000 0.000 0.365 37 F C -0.973 174.437 175.800 -0.650 0.000 1.090 37 F CA -0.141 57.649 58.000 -0.350 0.000 1.235 37 F CB 0.162 39.051 39.000 -0.185 0.000 1.119 37 F HN 0.498 nan 8.300 nan 0.000 0.562 38 Y N 3.337 123.131 120.300 -0.845 0.000 2.524 38 Y HA 0.206 4.756 4.550 -0.000 0.000 0.347 38 Y C 0.859 176.213 175.900 -0.911 0.000 1.005 38 Y CA -0.395 57.316 58.100 -0.650 0.000 1.025 38 Y CB 1.997 40.305 38.460 -0.254 0.000 1.275 38 Y HN 0.548 nan 8.280 nan 0.000 0.460 39 S N 0.487 115.980 115.700 -0.345 0.000 2.406 39 S HA -0.073 4.397 4.470 0.000 0.000 0.224 39 S C 0.232 174.814 174.600 -0.030 0.000 1.030 39 S CA 0.903 58.994 58.200 -0.183 0.000 0.958 39 S CB -0.519 62.719 63.200 0.064 0.000 0.811 39 S HN 0.807 nan 8.310 nan 0.000 0.489 40 N N 0.193 118.899 118.700 0.011 0.000 2.976 40 N HA 0.372 5.112 4.740 0.000 0.000 0.255 40 N C 0.128 175.659 175.510 0.034 0.000 1.312 40 N CA -0.840 52.242 53.050 0.052 0.000 0.897 40 N CB 1.068 39.594 38.487 0.065 0.000 1.184 40 N HN 0.122 nan 8.380 nan 0.000 0.497 41 K N 0.862 121.301 120.400 0.064 0.000 2.442 41 K HA -0.173 4.147 4.320 0.000 0.000 0.198 41 K C 1.373 178.022 176.600 0.081 0.000 1.042 41 K CA 0.958 57.278 56.287 0.054 0.000 0.958 41 K CB 0.064 32.597 32.500 0.055 0.000 0.766 41 K HN 0.706 nan 8.250 nan 0.000 0.474 42 E N 1.684 121.941 120.200 0.096 0.000 2.331 42 E HA -0.202 4.148 4.350 0.000 0.000 0.199 42 E C 1.674 178.098 176.600 -0.293 0.000 1.008 42 E CA 1.071 57.474 56.400 0.005 0.000 0.843 42 E CB -0.689 29.119 29.700 0.181 0.000 0.761 42 E HN 0.459 nan 8.360 nan 0.000 0.507 43 I N -0.137 120.278 120.570 -0.259 0.000 2.916 43 I HA -0.097 4.073 4.170 0.000 0.000 0.267 43 I C 2.195 178.132 176.117 -0.300 0.000 1.263 43 I CA 0.593 61.669 61.300 -0.373 0.000 1.471 43 I CB -1.017 36.822 38.000 -0.269 0.000 1.089 43 I HN 0.157 nan 8.210 nan 0.000 0.468 44 F N 0.902 120.698 119.950 -0.256 0.000 2.161 44 F HA -0.165 4.362 4.527 0.000 0.000 0.300 44 F C 1.937 177.614 175.800 -0.206 0.000 1.089 44 F CA 1.424 59.279 58.000 -0.242 0.000 1.282 44 F CB -1.086 37.739 39.000 -0.292 0.000 1.010 44 F HN 0.173 nan 8.300 nan 0.000 0.485 45 L N 1.152 121.469 121.223 -1.511 0.000 2.109 45 L HA -0.007 4.333 4.340 0.000 0.000 0.207 45 L C 2.743 179.348 176.870 -0.443 0.000 1.086 45 L CA 1.582 55.782 54.840 -1.066 0.000 0.760 45 L CB -1.013 40.388 42.059 -1.097 0.000 0.910 45 L HN 0.318 nan 8.230 nan 0.000 0.437 46 R N -0.637 119.637 120.500 -0.377 0.000 2.091 46 R HA -0.162 4.178 4.340 0.000 0.000 0.238 46 R C 1.948 178.170 176.300 -0.130 0.000 1.136 46 R CA 1.565 57.549 56.100 -0.193 0.000 0.959 46 R CB -0.099 30.090 30.300 -0.186 0.000 0.856 46 R HN 0.381 nan 8.270 nan 0.000 0.437 47 E N 0.713 120.828 120.200 -0.142 0.000 2.106 47 E HA -0.155 4.195 4.350 0.000 0.000 0.192 47 E C 2.126 178.697 176.600 -0.049 0.000 0.984 47 E CA 0.934 57.286 56.400 -0.080 0.000 0.806 47 E CB -0.138 29.517 29.700 -0.075 0.000 0.750 47 E HN 0.433 nan 8.360 nan 0.000 0.458 48 L N 0.340 121.529 121.223 -0.056 0.000 2.109 48 L HA -0.049 4.291 4.340 0.000 0.000 0.207 48 L C 2.501 179.359 176.870 -0.021 0.000 1.086 48 L CA 0.627 55.460 54.840 -0.013 0.000 0.760 48 L CB -0.291 41.775 42.059 0.013 0.000 0.910 48 L HN 0.067 nan 8.230 nan 0.000 0.437 49 I N -0.955 119.589 120.570 -0.044 0.000 2.315 49 I HA -0.278 3.892 4.170 0.000 0.000 0.248 49 I C 2.809 178.927 176.117 0.002 0.000 1.117 49 I CA 1.181 62.470 61.300 -0.019 0.000 1.404 49 I CB -0.229 37.755 38.000 -0.026 0.000 1.071 49 I HN 0.212 nan 8.210 nan 0.000 0.419 50 S N 1.133 116.831 115.700 -0.004 0.000 2.368 50 S HA -0.175 4.295 4.470 0.000 0.000 0.225 50 S C 1.844 176.448 174.600 0.006 0.000 1.030 50 S CA 1.649 59.858 58.200 0.014 0.000 0.999 50 S CB -0.256 62.948 63.200 0.006 0.000 0.844 50 S HN 0.394 nan 8.310 nan 0.000 0.459 51 N N 1.441 120.134 118.700 -0.010 0.000 2.069 51 N HA -0.021 4.719 4.740 0.000 0.000 0.191 51 N C 1.958 177.447 175.510 -0.034 0.000 1.031 51 N CA 1.564 54.599 53.050 -0.024 0.000 0.852 51 N CB -0.883 37.589 38.487 -0.026 0.000 1.018 51 N HN 0.350 nan 8.380 nan 0.000 0.423 52 S N -0.034 115.647 115.700 -0.032 0.000 2.368 52 S HA -0.129 4.341 4.470 0.000 0.000 0.225 52 S C 2.080 176.627 174.600 -0.088 0.000 1.030 52 S CA 1.216 59.383 58.200 -0.056 0.000 0.999 52 S CB -0.463 62.715 63.200 -0.037 0.000 0.844 52 S HN 0.403 nan 8.310 nan 0.000 0.459 53 S N 1.251 116.933 115.700 -0.030 0.000 2.370 53 S HA -0.175 4.295 4.470 0.000 0.000 0.226 53 S C 1.471 176.084 174.600 0.022 0.000 1.033 53 S CA 1.462 59.673 58.200 0.018 0.000 1.011 53 S CB -0.547 62.745 63.200 0.153 0.000 0.852 53 S HN 0.385 nan 8.310 nan 0.000 0.457 54 D N 1.239 121.649 120.400 0.018 0.000 2.117 54 D HA 0.027 4.667 4.640 0.000 0.000 0.197 54 D C 2.198 178.495 176.300 -0.006 0.000 0.987 54 D CA 1.277 55.291 54.000 0.023 0.000 0.829 54 D CB -0.625 40.177 40.800 0.004 0.000 0.961 54 D HN 0.489 nan 8.370 nan 0.000 0.460 55 A N 0.324 123.112 122.820 -0.053 0.000 1.930 55 A HA -0.092 4.228 4.320 0.000 0.000 0.217 55 A C 2.329 179.846 177.584 -0.111 0.000 1.175 55 A CA 0.843 52.836 52.037 -0.072 0.000 0.627 55 A CB -0.645 18.302 19.000 -0.088 0.000 0.815 55 A HN 0.206 nan 8.150 nan 0.000 0.443 56 L N -0.642 120.452 121.223 -0.215 0.000 2.109 56 L HA -0.137 4.203 4.340 0.000 0.000 0.207 56 L C 2.024 178.813 176.870 -0.136 0.000 1.086 56 L CA 1.094 55.710 54.840 -0.374 0.000 0.760 56 L CB -0.566 40.870 42.059 -1.039 0.000 0.910 56 L HN 0.251 nan 8.230 nan 0.000 0.437 57 D N 0.521 120.951 120.400 0.051 0.000 2.116 57 D HA -0.197 4.443 4.640 0.000 0.000 0.193 57 D C 2.183 178.634 176.300 0.253 0.000 0.998 57 D CA 1.346 55.501 54.000 0.257 0.000 0.836 57 D CB -0.048 40.932 40.800 0.300 0.000 0.951 57 D HN 0.259 nan 8.370 nan 0.000 0.449 58 K N -0.180 120.300 120.400 0.134 0.000 2.057 58 K HA -0.085 4.235 4.320 0.000 0.000 0.206 58 K C 2.125 178.774 176.600 0.082 0.000 1.050 58 K CA 0.396 56.754 56.287 0.118 0.000 0.935 58 K CB -0.083 32.446 32.500 0.050 0.000 0.715 58 K HN 0.066 nan 8.250 nan 0.000 0.439 59 I N 1.414 121.989 120.570 0.007 0.000 2.315 59 I HA -0.196 3.974 4.170 0.000 0.000 0.248 59 I C 2.302 178.406 176.117 -0.022 0.000 1.117 59 I CA 1.207 62.486 61.300 -0.034 0.000 1.404 59 I CB -0.127 37.816 38.000 -0.094 0.000 1.071 59 I HN 0.010 nan 8.210 nan 0.000 0.419 60 R N -0.875 119.612 120.500 -0.023 0.000 2.081 60 R HA -0.227 4.113 4.340 0.000 0.000 0.235 60 R C 2.240 178.457 176.300 -0.139 0.000 1.131 60 R CA 1.949 57.994 56.100 -0.091 0.000 0.960 60 R CB -0.472 29.759 30.300 -0.116 0.000 0.856 60 R HN 0.366 nan 8.270 nan 0.000 0.436 61 Y N 0.681 120.992 120.300 0.018 0.000 2.314 61 Y HA -0.040 4.510 4.550 -0.000 0.000 0.293 61 Y C 2.197 178.098 175.900 0.002 0.000 1.129 61 Y CA 1.186 59.293 58.100 0.011 0.000 1.201 61 Y CB 0.005 38.473 38.460 0.013 0.000 0.999 61 Y HN 0.178 nan 8.280 nan 0.000 0.541 62 E N -0.302 119.975 120.200 0.128 0.000 2.085 62 E HA -0.203 4.147 4.350 0.000 0.000 0.194 62 E C 2.242 178.859 176.600 0.029 0.000 0.994 62 E CA 1.626 58.064 56.400 0.064 0.000 0.801 62 E CB -0.171 29.547 29.700 0.031 0.000 0.743 62 E HN 0.487 nan 8.360 nan 0.000 0.453 63 S N 0.479 116.181 115.700 0.003 0.000 2.481 63 S HA -0.030 4.440 4.470 0.000 0.000 0.231 63 S C 1.985 176.578 174.600 -0.011 0.000 0.996 63 S CA 0.349 58.539 58.200 -0.016 0.000 0.942 63 S CB -0.276 62.902 63.200 -0.037 0.000 0.768 63 S HN 0.177 nan 8.310 nan 0.000 0.520 64 L N 1.775 122.997 121.223 -0.001 0.000 2.217 64 L HA -0.019 4.321 4.340 0.000 0.000 0.211 64 L C 2.885 179.766 176.870 0.018 0.000 1.107 64 L CA 1.563 56.405 54.840 0.003 0.000 0.783 64 L CB -0.929 41.142 42.059 0.020 0.000 0.919 64 L HN 0.630 nan 8.230 nan 0.000 0.442 65 T N -5.706 108.864 114.554 0.027 0.000 3.014 65 T HA 0.031 4.381 4.350 0.000 0.000 0.250 65 T C 0.418 175.127 174.700 0.014 0.000 1.060 65 T CA -0.091 62.024 62.100 0.024 0.000 1.040 65 T CB 0.323 69.210 68.868 0.032 0.000 0.971 65 T HN 0.025 nan 8.240 nan 0.000 0.497 66 D N 1.289 121.695 120.400 0.010 0.000 2.381 66 D HA 0.352 4.992 4.640 0.000 0.000 0.245 66 D C -2.508 173.789 176.300 -0.005 0.000 1.297 66 D CA -2.074 51.928 54.000 0.004 0.000 0.931 66 D CB 1.805 42.609 40.800 0.007 0.000 1.334 66 D HN -0.100 nan 8.370 nan 0.000 0.535 67 P HA -0.114 nan 4.420 nan 0.000 0.222 67 P C 1.389 178.678 177.300 -0.018 0.000 1.147 67 P CA 0.883 63.974 63.100 -0.014 0.000 0.790 67 P CB 0.197 31.890 31.700 -0.012 0.000 0.780 68 S N -0.761 114.931 115.700 -0.013 0.000 2.469 68 S HA -0.102 4.368 4.470 0.000 0.000 0.238 68 S C 1.722 176.309 174.600 -0.022 0.000 0.998 68 S CA 0.754 58.945 58.200 -0.015 0.000 0.957 68 S CB -0.826 62.369 63.200 -0.008 0.000 0.764 68 S HN 0.078 nan 8.310 nan 0.000 0.514 69 K N 1.151 121.535 120.400 -0.026 0.000 2.362 69 K HA 0.147 4.467 4.320 0.000 0.000 0.200 69 K C 1.351 177.917 176.600 -0.056 0.000 1.046 69 K CA 0.623 56.884 56.287 -0.043 0.000 0.952 69 K CB -0.386 32.088 32.500 -0.043 0.000 0.753 69 K HN 0.503 nan 8.250 nan 0.000 0.466 70 L N 0.800 121.994 121.223 -0.047 0.000 2.653 70 L HA 0.030 4.370 4.340 0.000 0.000 0.231 70 L C 0.813 177.657 176.870 -0.044 0.000 1.153 70 L CA -0.151 54.657 54.840 -0.053 0.000 0.933 70 L CB -0.019 42.011 42.059 -0.048 0.000 1.175 70 L HN -0.083 nan 8.230 nan 0.000 0.473 71 D N 0.289 120.667 120.400 -0.037 0.000 2.218 71 D HA -0.142 4.498 4.640 0.000 0.000 0.204 71 D C 2.136 178.416 176.300 -0.034 0.000 0.976 71 D CA 1.469 55.452 54.000 -0.029 0.000 0.853 71 D CB 0.140 40.927 40.800 -0.022 0.000 0.939 71 D HN 0.315 nan 8.370 nan 0.000 0.481 72 S N -0.731 114.942 115.700 -0.044 0.000 2.660 72 S HA 0.356 4.826 4.470 0.000 0.000 0.223 72 S C 0.971 175.538 174.600 -0.055 0.000 0.963 72 S CA 0.181 58.352 58.200 -0.048 0.000 0.932 72 S CB 0.267 63.432 63.200 -0.058 0.000 0.775 72 S HN 0.275 nan 8.310 nan 0.000 0.531 73 G N 0.635 109.401 108.800 -0.056 0.000 2.542 73 G HA2 0.072 4.032 3.960 0.000 0.000 0.391 73 G HA3 0.072 4.032 3.960 0.000 0.000 0.391 73 G C -0.223 174.631 174.900 -0.076 0.000 1.551 73 G CA -0.794 44.269 45.100 -0.063 0.000 0.946 73 G HN 0.094 nan 8.290 nan 0.000 0.662 74 K N 0.181 120.544 120.400 -0.062 0.000 2.262 74 K HA 0.073 4.393 4.320 0.000 0.000 0.200 74 K C 0.800 177.355 176.600 -0.075 0.000 1.049 74 K CA 0.440 56.693 56.287 -0.057 0.000 0.979 74 K CB 0.379 32.859 32.500 -0.033 0.000 0.773 74 K HN 0.648 nan 8.250 nan 0.000 0.474 75 E N 1.811 121.951 120.200 -0.100 0.000 2.324 75 E HA 0.097 4.447 4.350 0.000 0.000 0.271 75 E C -0.684 175.739 176.600 -0.296 0.000 1.028 75 E CA 0.069 56.387 56.400 -0.137 0.000 0.890 75 E CB 0.674 30.314 29.700 -0.101 0.000 1.004 75 E HN 0.104 nan 8.360 nan 0.000 0.431 76 L N 5.733 126.856 121.223 -0.168 0.000 2.295 76 L HA 0.448 4.788 4.340 0.000 0.000 0.281 76 L C 0.073 176.919 176.870 -0.039 0.000 1.018 76 L CA -0.524 54.207 54.840 -0.182 0.000 0.841 76 L CB 0.152 42.189 42.059 -0.036 0.000 1.218 76 L HN 0.651 nan 8.230 nan 0.000 0.424 77 H N 2.426 121.475 119.070 -0.035 0.000 2.967 77 H HA 0.617 5.173 4.556 -0.000 0.000 0.318 77 H C -1.583 173.738 175.328 -0.011 0.000 1.375 77 H CA -1.122 54.944 56.048 0.029 0.000 1.132 77 H CB 2.050 31.855 29.762 0.071 0.000 1.848 77 H HN 0.335 nan 8.280 nan 0.000 0.524 78 I N 2.104 122.827 120.570 0.255 0.000 2.436 78 I HA 0.228 4.398 4.170 0.000 0.000 0.289 78 I C -0.940 175.245 176.117 0.113 0.000 1.010 78 I CA -0.813 60.575 61.300 0.148 0.000 1.098 78 I CB 1.762 39.812 38.000 0.084 0.000 1.266 78 I HN 0.408 nan 8.210 nan 0.000 0.434 79 N N 7.213 125.980 118.700 0.112 0.000 2.399 79 N HA 0.617 5.357 4.740 0.000 0.000 0.295 79 N C -1.047 174.538 175.510 0.125 0.000 1.048 79 N CA -0.477 52.660 53.050 0.145 0.000 0.886 79 N CB 2.371 40.937 38.487 0.132 0.000 1.185 79 N HN 0.420 nan 8.380 nan 0.000 0.487 80 L N 2.399 123.711 121.223 0.148 0.000 2.313 80 L HA 0.600 4.940 4.340 0.000 0.000 0.283 80 L C -0.241 176.716 176.870 0.145 0.000 1.013 80 L CA -0.522 54.384 54.840 0.110 0.000 0.816 80 L CB 1.244 43.346 42.059 0.071 0.000 1.236 80 L HN 0.350 nan 8.230 nan 0.000 0.419 81 I N 5.161 125.797 120.570 0.110 0.000 2.521 81 I HA 0.289 4.459 4.170 0.000 0.000 0.277 81 I C -2.377 173.784 176.117 0.074 0.000 1.054 81 I CA -1.661 59.705 61.300 0.109 0.000 1.117 81 I CB 1.912 39.952 38.000 0.066 0.000 1.217 81 I HN 0.322 nan 8.210 nan 0.000 0.469 82 P HA 0.165 nan 4.420 nan 0.000 0.285 82 P C -0.964 176.366 177.300 0.049 0.000 1.259 82 P CA -0.365 62.773 63.100 0.064 0.000 0.794 82 P CB 1.342 33.084 31.700 0.070 0.000 0.940 83 N N 2.861 121.582 118.700 0.035 0.000 2.617 83 N HA 0.119 4.859 4.740 0.000 0.000 0.263 83 N C 0.634 176.161 175.510 0.027 0.000 1.074 83 N CA -0.381 52.687 53.050 0.029 0.000 0.841 83 N CB 0.794 39.293 38.487 0.019 0.000 1.221 83 N HN 0.145 nan 8.380 nan 0.000 0.529 84 K N 1.339 121.756 120.400 0.029 0.000 2.097 84 K HA -0.115 4.205 4.320 0.000 0.000 0.206 84 K C 1.212 177.828 176.600 0.026 0.000 1.049 84 K CA 1.356 57.658 56.287 0.027 0.000 0.933 84 K CB 0.324 32.837 32.500 0.022 0.000 0.717 84 K HN 0.559 nan 8.250 nan 0.000 0.442 85 Q N 0.473 120.288 119.800 0.025 0.000 2.119 85 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 85 Q C 1.076 177.096 176.000 0.033 0.000 0.972 85 Q CA 1.388 57.206 55.803 0.026 0.000 0.847 85 Q CB 0.166 28.919 28.738 0.025 0.000 0.903 85 Q HN 0.224 nan 8.270 nan 0.000 0.433 86 D N -0.613 119.808 120.400 0.034 0.000 2.354 86 D HA 0.024 4.664 4.640 0.000 0.000 0.209 86 D C -0.108 176.220 176.300 0.047 0.000 1.015 86 D CA 0.106 54.132 54.000 0.044 0.000 0.867 86 D CB 0.189 41.011 40.800 0.037 0.000 0.933 86 D HN 0.041 nan 8.370 nan 0.000 0.520 87 R N 0.714 121.235 120.500 0.036 0.000 3.416 87 R HA -0.167 4.173 4.340 0.000 0.000 0.263 87 R C -0.954 175.354 176.300 0.013 0.000 1.053 87 R CA 0.985 57.106 56.100 0.035 0.000 0.705 87 R CB -2.238 28.091 30.300 0.049 0.000 1.124 87 R HN 0.327 nan 8.270 nan 0.000 0.444 88 T N -1.815 112.727 114.554 -0.019 0.000 2.863 88 T HA 0.625 4.975 4.350 0.000 0.000 0.285 88 T C -0.388 174.287 174.700 -0.041 0.000 1.009 88 T CA -1.118 60.927 62.100 -0.092 0.000 0.989 88 T CB 2.281 71.041 68.868 -0.181 0.000 1.004 88 T HN 0.173 nan 8.240 nan 0.000 0.455 89 L N 2.198 123.396 121.223 -0.042 0.000 2.333 89 L HA 0.703 5.043 4.340 0.000 0.000 0.280 89 L C -0.554 176.316 176.870 0.000 0.000 1.004 89 L CA -0.019 54.833 54.840 0.020 0.000 0.820 89 L CB 1.913 44.027 42.059 0.093 0.000 1.247 89 L HN 0.928 nan 8.230 nan 0.000 0.416 90 T N 6.120 120.684 114.554 0.016 0.000 2.797 90 T HA 0.648 4.998 4.350 0.000 0.000 0.279 90 T C -0.558 174.166 174.700 0.040 0.000 0.991 90 T CA -0.081 62.027 62.100 0.012 0.000 0.979 90 T CB 0.995 69.861 68.868 -0.004 0.000 0.943 90 T HN 0.341 nan 8.240 nan 0.000 0.444 91 I N 3.398 123.993 120.570 0.042 0.000 2.355 91 I HA 0.424 4.594 4.170 0.000 0.000 0.288 91 I C -0.398 175.740 176.117 0.034 0.000 0.999 91 I CA -0.567 60.760 61.300 0.045 0.000 1.163 91 I CB 1.578 39.605 38.000 0.045 0.000 1.316 91 I HN 0.305 nan 8.210 nan 0.000 0.454 92 V N 5.490 125.426 119.914 0.037 0.000 2.495 92 V HA 0.608 4.728 4.120 0.000 0.000 0.298 92 V C -0.716 175.408 176.094 0.050 0.000 1.031 92 V CA -0.599 61.720 62.300 0.031 0.000 0.871 92 V CB 1.845 33.679 31.823 0.017 0.000 0.988 92 V HN 0.872 nan 8.190 nan 0.000 0.432 93 D N 1.183 121.596 120.400 0.021 0.000 2.490 93 D HA 0.489 5.129 4.640 0.000 0.000 0.232 93 D C 0.173 176.447 176.300 -0.043 0.000 1.053 93 D CA -0.483 53.519 54.000 0.003 0.000 0.914 93 D CB 1.928 42.697 40.800 -0.052 0.000 1.431 93 D HN 0.497 nan 8.370 nan 0.000 0.483 94 T N -1.434 113.052 114.554 -0.112 0.000 3.240 94 T HA 0.514 4.864 4.350 0.000 0.000 0.248 94 T C 0.906 175.499 174.700 -0.179 0.000 0.929 94 T CA -0.532 61.469 62.100 -0.166 0.000 0.939 94 T CB -0.348 68.346 68.868 -0.289 0.000 1.114 94 T HN 0.526 nan 8.240 nan 0.000 0.558 95 G N 0.874 109.581 108.800 -0.155 0.000 2.485 95 G HA2 0.447 4.407 3.960 0.000 0.000 0.260 95 G HA3 0.447 4.407 3.960 0.000 0.000 0.260 95 G C 0.734 175.556 174.900 -0.130 0.000 1.459 95 G CA -0.726 44.279 45.100 -0.157 0.000 1.060 95 G HN 0.448 nan 8.290 nan 0.000 0.546 96 I N -0.326 120.178 120.570 -0.110 0.000 2.928 96 I HA 0.244 4.414 4.170 0.000 0.000 0.266 96 I C 1.350 177.400 176.117 -0.112 0.000 1.234 96 I CA 1.421 62.639 61.300 -0.136 0.000 1.483 96 I CB -0.510 37.443 38.000 -0.078 0.000 1.097 96 I HN 0.937 nan 8.210 nan 0.000 0.455 97 G N 1.200 109.982 108.800 -0.031 0.000 2.796 97 G HA2 -0.259 3.701 3.960 0.000 0.000 0.226 97 G HA3 -0.259 3.701 3.960 0.000 0.000 0.226 97 G C -0.471 174.514 174.900 0.142 0.000 1.381 97 G CA -0.196 44.925 45.100 0.035 0.000 0.867 97 G HN 0.235 nan 8.290 nan 0.000 0.552 98 M N 0.990 120.664 119.600 0.123 0.000 2.393 98 M HA 0.451 4.931 4.480 0.000 0.000 0.299 98 M C 0.822 177.156 176.300 0.057 0.000 1.103 98 M CA -0.364 54.968 55.300 0.053 0.000 0.910 98 M CB 2.515 35.083 32.600 -0.052 0.000 1.659 98 M HN 1.095 nan 8.290 nan 0.000 0.445 99 T N -1.593 112.911 114.554 -0.084 0.000 2.726 99 T HA 0.208 4.558 4.350 0.000 0.000 0.294 99 T C 0.970 175.561 174.700 -0.181 0.000 1.013 99 T CA -0.443 61.598 62.100 -0.098 0.000 0.996 99 T CB 1.206 69.949 68.868 -0.209 0.000 1.016 99 T HN 0.834 nan 8.240 nan 0.000 0.529 100 K N 0.270 120.425 120.400 -0.408 0.000 2.057 100 K HA -0.102 4.218 4.320 0.000 0.000 0.207 100 K C 2.483 178.891 176.600 -0.321 0.000 1.049 100 K CA 1.257 57.139 56.287 -0.675 0.000 0.931 100 K CB -0.874 31.023 32.500 -1.004 0.000 0.714 100 K HN 0.729 nan 8.250 nan 0.000 0.440 101 A N 1.675 124.357 122.820 -0.231 0.000 1.908 101 A HA -0.208 4.112 4.320 0.000 0.000 0.218 101 A C 1.650 179.139 177.584 -0.158 0.000 1.181 101 A CA 2.054 53.993 52.037 -0.163 0.000 0.627 101 A CB -0.601 18.326 19.000 -0.122 0.000 0.818 101 A HN 0.397 nan 8.150 nan 0.000 0.445 102 D N 0.098 120.401 120.400 -0.162 0.000 2.104 102 D HA -0.149 4.491 4.640 0.000 0.000 0.194 102 D C 1.964 178.152 176.300 -0.186 0.000 0.994 102 D CA 1.065 54.973 54.000 -0.154 0.000 0.830 102 D CB -0.442 40.274 40.800 -0.141 0.000 0.959 102 D HN 0.438 nan 8.370 nan 0.000 0.452 103 L N 0.446 121.555 121.223 -0.191 0.000 1.989 103 L HA -0.186 4.154 4.340 0.000 0.000 0.211 103 L C 2.575 179.330 176.870 -0.191 0.000 1.071 103 L CA 1.004 55.715 54.840 -0.216 0.000 0.749 103 L CB -0.332 41.674 42.059 -0.088 0.000 0.890 103 L HN 0.049 nan 8.230 nan 0.000 0.431 104 I N -0.382 120.103 120.570 -0.142 0.000 2.226 104 I HA -0.285 3.885 4.170 0.000 0.000 0.245 104 I C 2.194 178.235 176.117 -0.127 0.000 1.100 104 I CA 1.073 62.278 61.300 -0.159 0.000 1.374 104 I CB -0.415 37.359 38.000 -0.377 0.000 1.057 104 I HN 0.371 nan 8.210 nan 0.000 0.413 105 N N 1.016 119.639 118.700 -0.128 0.000 2.092 105 N HA -0.115 4.625 4.740 0.000 0.000 0.189 105 N C 1.623 177.083 175.510 -0.082 0.000 1.040 105 N CA 1.224 54.225 53.050 -0.081 0.000 0.845 105 N CB -0.672 37.768 38.487 -0.078 0.000 1.017 105 N HN 0.263 nan 8.380 nan 0.000 0.426 106 N N 0.526 119.140 118.700 -0.143 0.000 2.166 106 N HA -0.072 4.668 4.740 0.000 0.000 0.186 106 N C 0.347 175.729 175.510 -0.214 0.000 1.019 106 N CA 0.662 53.607 53.050 -0.175 0.000 0.856 106 N CB -0.114 38.225 38.487 -0.246 0.000 0.993 106 N HN 0.125 nan 8.380 nan 0.000 0.426 107 L N -0.757 120.278 121.223 -0.313 0.000 3.141 107 L HA 0.447 4.787 4.340 0.000 0.000 0.263 107 L C 1.118 177.925 176.870 -0.105 0.000 1.312 107 L CA -0.113 54.474 54.840 -0.420 0.000 1.012 107 L CB 0.708 42.075 42.059 -1.154 0.000 1.408 107 L HN 0.214 nan 8.230 nan 0.000 0.559 108 G N -1.659 107.221 108.800 0.133 0.000 3.685 108 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 108 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 108 G C 1.019 176.183 174.900 0.439 0.000 0.987 108 G CA 0.393 45.765 45.100 0.453 0.000 0.884 108 G HN 0.237 nan 8.290 nan 0.000 0.406 109 T N -0.586 114.134 114.554 0.277 0.000 3.054 109 T HA 0.438 4.788 4.350 0.000 0.000 0.259 109 T C 0.971 175.762 174.700 0.151 0.000 1.092 109 T CA 0.530 62.762 62.100 0.220 0.000 1.121 109 T CB 0.123 69.064 68.868 0.122 0.000 0.912 109 T HN 0.295 nan 8.240 nan 0.000 0.489 110 I N 2.218 122.862 120.570 0.124 0.000 2.464 110 I HA 0.530 4.700 4.170 0.000 0.000 0.277 110 I C 0.171 176.347 176.117 0.099 0.000 1.040 110 I CA -1.189 60.165 61.300 0.089 0.000 1.153 110 I CB 1.133 39.162 38.000 0.049 0.000 1.274 110 I HN 0.174 nan 8.210 nan 0.000 0.469 111 A N 7.369 130.249 122.820 0.101 0.000 2.450 111 A HA 0.372 4.692 4.320 0.000 0.000 0.255 111 A C 0.287 177.915 177.584 0.074 0.000 1.096 111 A CA -0.216 51.876 52.037 0.090 0.000 0.778 111 A CB 0.286 19.330 19.000 0.073 0.000 1.031 111 A HN 0.779 nan 8.150 nan 0.000 0.494 112 K N 1.172 121.619 120.400 0.079 0.000 2.132 112 K HA 0.455 4.775 4.320 0.000 0.000 0.241 112 K C 1.171 177.819 176.600 0.079 0.000 1.000 112 K CA 0.057 56.387 56.287 0.071 0.000 0.911 112 K CB 0.887 33.429 32.500 0.070 0.000 1.093 112 K HN 0.629 nan 8.250 nan 0.000 0.460 113 S N 0.405 116.151 115.700 0.077 0.000 2.381 113 S HA -0.223 4.247 4.470 0.000 0.000 0.230 113 S C 2.053 176.728 174.600 0.126 0.000 1.052 113 S CA 1.448 59.701 58.200 0.089 0.000 1.068 113 S CB -1.456 61.796 63.200 0.086 0.000 0.918 113 S HN 0.852 nan 8.310 nan 0.000 0.448 114 G N 0.910 109.807 108.800 0.163 0.000 2.470 114 G HA2 -0.057 3.903 3.960 0.000 0.000 0.220 114 G HA3 -0.057 3.903 3.960 0.000 0.000 0.220 114 G C 1.365 176.374 174.900 0.182 0.000 1.121 114 G CA 1.252 46.505 45.100 0.255 0.000 0.766 114 G HN 0.577 nan 8.290 nan 0.000 0.553 115 T N 0.479 115.107 114.554 0.123 0.000 2.622 115 T HA -0.133 4.217 4.350 0.000 0.000 0.266 115 T C 2.220 176.952 174.700 0.053 0.000 1.047 115 T CA 1.563 63.712 62.100 0.082 0.000 1.159 115 T CB -0.167 68.728 68.868 0.045 0.000 0.863 115 T HN 0.400 nan 8.240 nan 0.000 0.422 116 K N 1.006 121.427 120.400 0.037 0.000 2.103 116 K HA 0.075 4.395 4.320 0.000 0.000 0.204 116 K C 2.512 179.105 176.600 -0.011 0.000 1.052 116 K CA 1.019 57.309 56.287 0.004 0.000 0.945 116 K CB -0.306 32.202 32.500 0.013 0.000 0.722 116 K HN 0.264 nan 8.250 nan 0.000 0.443 117 A N 0.738 123.582 122.820 0.040 0.000 1.972 117 A HA -0.164 4.156 4.320 0.000 0.000 0.219 117 A C 1.898 179.382 177.584 -0.166 0.000 1.169 117 A CA 1.220 53.289 52.037 0.052 0.000 0.635 117 A CB -0.672 18.466 19.000 0.230 0.000 0.810 117 A HN 0.538 nan 8.150 nan 0.000 0.446 118 F N -0.122 119.550 119.950 -0.463 0.000 2.234 118 F HA 0.056 4.583 4.527 -0.000 0.000 0.296 118 F C 2.127 177.644 175.800 -0.471 0.000 1.089 118 F CA 1.337 58.810 58.000 -0.877 0.000 1.343 118 F CB -0.298 38.330 39.000 -0.620 0.000 1.040 118 F HN 0.118 nan 8.300 nan 0.000 0.498 119 M N -0.184 119.168 119.600 -0.414 0.000 2.296 119 M HA -0.150 4.330 4.480 0.000 0.000 0.265 119 M C 1.951 178.071 176.300 -0.299 0.000 1.064 119 M CA 1.382 56.442 55.300 -0.399 0.000 1.109 119 M CB -0.479 32.000 32.600 -0.203 0.000 1.396 119 M HN 0.173 nan 8.290 nan 0.000 0.430 120 E N 0.365 120.432 120.200 -0.221 0.000 2.150 120 E HA -0.129 4.221 4.350 0.000 0.000 0.193 120 E C 2.032 178.540 176.600 -0.153 0.000 0.985 120 E CA 1.185 57.502 56.400 -0.138 0.000 0.814 120 E CB 0.023 29.686 29.700 -0.063 0.000 0.752 120 E HN 0.493 nan 8.360 nan 0.000 0.466 121 A N 0.875 123.541 122.820 -0.257 0.000 1.935 121 A HA -0.030 4.290 4.320 0.000 0.000 0.214 121 A C 2.115 179.573 177.584 -0.210 0.000 1.178 121 A CA 0.418 52.347 52.037 -0.181 0.000 0.640 121 A CB -0.354 18.514 19.000 -0.219 0.000 0.825 121 A HN 0.110 nan 8.150 nan 0.000 0.447 122 L N -0.428 120.553 121.223 -0.404 0.000 2.131 122 L HA -0.210 4.130 4.340 0.000 0.000 0.210 122 L C 2.725 179.496 176.870 -0.164 0.000 1.092 122 L CA 0.948 55.589 54.840 -0.332 0.000 0.759 122 L CB -0.416 41.343 42.059 -0.500 0.000 0.903 122 L HN 0.403 nan 8.230 nan 0.000 0.435 123 Q N -0.170 119.540 119.800 -0.150 0.000 2.119 123 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 123 Q C 2.243 178.214 176.000 -0.047 0.000 0.972 123 Q CA 1.482 57.236 55.803 -0.082 0.000 0.847 123 Q CB -0.290 28.403 28.738 -0.075 0.000 0.903 123 Q HN 0.483 nan 8.270 nan 0.000 0.433 124 A N -0.133 122.660 122.820 -0.045 0.000 2.239 124 A HA 0.291 4.611 4.320 0.000 0.000 0.209 124 A C 1.344 178.933 177.584 0.008 0.000 1.171 124 A CA 1.030 53.062 52.037 -0.008 0.000 0.768 124 A CB -0.388 18.619 19.000 0.011 0.000 0.790 124 A HN 0.436 nan 8.150 nan 0.000 0.478 125 G N -2.464 106.335 108.800 -0.002 0.000 2.144 125 G HA2 0.142 4.102 3.960 0.000 0.000 0.218 125 G HA3 0.142 4.102 3.960 0.000 0.000 0.218 125 G C 0.358 175.281 174.900 0.037 0.000 0.988 125 G CA 0.189 45.300 45.100 0.019 0.000 0.659 125 G HN 1.511 nan 8.290 nan 0.000 0.522 126 A N -0.447 122.393 122.820 0.034 0.000 2.332 126 A HA 0.656 4.976 4.320 0.000 0.000 0.258 126 A C 0.233 177.860 177.584 0.072 0.000 1.087 126 A CA 0.624 52.712 52.037 0.085 0.000 0.802 126 A CB 0.614 19.698 19.000 0.141 0.000 1.042 126 A HN 0.493 nan 8.150 nan 0.000 0.489 127 D N -0.390 120.086 120.400 0.126 0.000 2.332 127 D HA 0.396 5.036 4.640 0.000 0.000 0.252 127 D C 1.123 177.522 176.300 0.166 0.000 1.050 127 D CA -0.588 53.481 54.000 0.115 0.000 0.970 127 D CB 0.522 41.385 40.800 0.105 0.000 1.141 127 D HN 0.162 nan 8.370 nan 0.000 0.485 128 I N 1.094 121.716 120.570 0.086 0.000 2.439 128 I HA -0.165 4.005 4.170 0.000 0.000 0.251 128 I C 2.095 178.257 176.117 0.074 0.000 1.139 128 I CA 0.928 62.280 61.300 0.088 0.000 1.438 128 I CB -1.438 36.397 38.000 -0.276 0.000 1.085 128 I HN 0.465 nan 8.210 nan 0.000 0.427 129 S N 0.341 116.066 115.700 0.042 0.000 2.500 129 S HA -0.103 4.367 4.470 0.000 0.000 0.239 129 S C 1.697 176.325 174.600 0.047 0.000 0.989 129 S CA 0.749 58.958 58.200 0.014 0.000 0.951 129 S CB -0.505 62.709 63.200 0.023 0.000 0.759 129 S HN 0.451 nan 8.310 nan 0.000 0.523 130 M N 0.460 120.144 119.600 0.139 0.000 2.495 130 M HA 0.366 4.846 4.480 0.000 0.000 0.237 130 M C 1.765 178.160 176.300 0.159 0.000 1.131 130 M CA 0.115 55.533 55.300 0.198 0.000 1.032 130 M CB -0.285 32.529 32.600 0.357 0.000 1.513 130 M HN 0.334 nan 8.290 nan 0.000 0.488 131 I N 0.637 121.132 120.570 -0.126 0.000 2.315 131 I HA -0.240 3.930 4.170 0.000 0.000 0.251 131 I C 2.030 177.956 176.117 -0.318 0.000 1.125 131 I CA 1.577 62.420 61.300 -0.761 0.000 1.392 131 I CB -0.062 37.529 38.000 -0.680 0.000 1.065 131 I HN 0.336 nan 8.210 nan 0.000 0.424 132 G N -0.427 108.294 108.800 -0.132 0.000 2.421 132 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 132 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 132 G C 1.451 176.313 174.900 -0.064 0.000 1.143 132 G CA 0.297 45.348 45.100 -0.081 0.000 0.784 132 G HN 0.499 nan 8.290 nan 0.000 0.541 133 Q N -0.730 119.026 119.800 -0.073 0.000 2.364 133 Q HA 0.042 4.382 4.340 0.000 0.000 0.207 133 Q C 1.210 177.001 176.000 -0.349 0.000 0.970 133 Q CA 0.572 56.250 55.803 -0.209 0.000 0.888 133 Q CB -0.072 28.495 28.738 -0.285 0.000 0.951 133 Q HN 0.605 nan 8.270 nan 0.000 0.469 134 F N -0.799 119.097 119.950 -0.090 0.000 2.693 134 F HA 0.277 4.804 4.527 -0.000 0.000 0.303 134 F C 1.373 177.137 175.800 -0.060 0.000 1.097 134 F CA 0.313 58.281 58.000 -0.054 0.000 1.330 134 F CB 0.681 39.660 39.000 -0.035 0.000 1.067 134 F HN 0.062 nan 8.300 nan 0.000 0.565 135 G N 0.807 109.631 108.800 0.039 0.000 2.153 135 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 135 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 135 G C 0.497 175.424 174.900 0.045 0.000 0.994 135 G CA 0.531 45.645 45.100 0.023 0.000 0.698 135 G HN 0.613 nan 8.290 nan 0.000 0.521 136 V N -2.732 117.202 119.914 0.033 0.000 2.915 136 V HA 0.715 4.835 4.120 0.000 0.000 0.364 136 V C 1.753 177.880 176.094 0.055 0.000 1.354 136 V CA 0.895 63.256 62.300 0.101 0.000 1.213 136 V CB 0.094 31.995 31.823 0.129 0.000 1.268 136 V HN 0.730 nan 8.190 nan 0.000 0.557 137 G N 0.646 109.440 108.800 -0.011 0.000 2.448 137 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 137 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 137 G C 1.108 175.996 174.900 -0.020 0.000 1.127 137 G CA 1.134 46.208 45.100 -0.045 0.000 0.766 137 G HN 0.626 nan 8.290 nan 0.000 0.552 138 F N 1.013 120.858 119.950 -0.176 0.000 2.154 138 F HA -0.175 4.352 4.527 -0.000 0.000 0.301 138 F C 2.145 177.808 175.800 -0.228 0.000 1.087 138 F CA 1.171 59.004 58.000 -0.280 0.000 1.274 138 F CB -0.234 38.468 39.000 -0.496 0.000 1.009 138 F HN 0.209 nan 8.300 nan 0.000 0.485 139 Y N 0.597 120.821 120.300 -0.127 0.000 2.571 139 Y HA -0.085 4.465 4.550 -0.000 0.000 0.294 139 Y C 2.813 178.659 175.900 -0.090 0.000 1.141 139 Y CA 0.917 58.943 58.100 -0.123 0.000 1.308 139 Y CB -1.155 37.320 38.460 0.025 0.000 1.002 139 Y HN 0.248 nan 8.280 nan 0.000 0.551 140 S N -0.438 115.246 115.700 -0.026 0.000 2.469 140 S HA -0.197 4.273 4.470 0.000 0.000 0.238 140 S C 2.259 176.800 174.600 -0.099 0.000 0.998 140 S CA 0.632 58.810 58.200 -0.037 0.000 0.957 140 S CB -0.596 62.577 63.200 -0.045 0.000 0.764 140 S HN 0.374 nan 8.310 nan 0.000 0.514 141 A N 0.867 123.530 122.820 -0.262 0.000 1.986 141 A HA -0.071 4.249 4.320 0.000 0.000 0.220 141 A C 1.776 179.074 177.584 -0.477 0.000 1.171 141 A CA 1.423 53.193 52.037 -0.446 0.000 0.640 141 A CB -1.100 17.473 19.000 -0.711 0.000 0.811 141 A HN 0.683 nan 8.150 nan 0.000 0.451 142 Y N -0.198 119.987 120.300 -0.191 0.000 2.578 142 Y HA 0.132 4.682 4.550 -0.000 0.000 0.297 142 Y C 1.835 177.686 175.900 -0.082 0.000 1.176 142 Y CA 0.232 58.271 58.100 -0.102 0.000 1.315 142 Y CB -0.360 38.085 38.460 -0.025 0.000 1.031 142 Y HN 0.206 nan 8.280 nan 0.000 0.524 143 L N -0.676 120.540 121.223 -0.013 0.000 2.079 143 L HA -0.193 4.147 4.340 0.000 0.000 0.210 143 L C 1.999 178.806 176.870 -0.105 0.000 1.081 143 L CA 1.579 56.405 54.840 -0.024 0.000 0.752 143 L CB -0.462 41.568 42.059 -0.050 0.000 0.896 143 L HN 0.290 nan 8.230 nan 0.000 0.433 144 V N -5.137 114.596 119.914 -0.301 0.000 3.612 144 V HA 0.481 4.601 4.120 0.000 0.000 0.268 144 V C 0.705 176.650 176.094 -0.249 0.000 1.365 144 V CA 0.015 62.114 62.300 -0.335 0.000 1.044 144 V CB -0.005 31.366 31.823 -0.752 0.000 0.820 144 V HN 0.120 nan 8.190 nan 0.000 0.444 145 A N 1.467 124.129 122.820 -0.264 0.000 2.330 145 A HA 0.674 4.994 4.320 0.000 0.000 0.327 145 A C 0.934 178.503 177.584 -0.025 0.000 1.155 145 A CA 0.106 52.035 52.037 -0.180 0.000 0.803 145 A CB 1.144 19.956 19.000 -0.314 0.000 1.208 145 A HN 0.531 nan 8.150 nan 0.000 0.477 146 E N 1.554 121.787 120.200 0.055 0.000 2.230 146 E HA 0.042 4.392 4.350 0.000 0.000 0.192 146 E C 0.478 177.189 176.600 0.185 0.000 0.987 146 E CA 0.717 57.194 56.400 0.129 0.000 0.841 146 E CB 0.155 29.912 29.700 0.095 0.000 0.783 146 E HN 0.491 nan 8.360 nan 0.000 0.481 147 K N 0.583 121.069 120.400 0.144 0.000 2.498 147 K HA 0.436 4.756 4.320 0.000 0.000 0.254 147 K C -1.908 174.814 176.600 0.204 0.000 0.933 147 K CA -0.753 55.639 56.287 0.175 0.000 0.806 147 K CB 2.736 35.232 32.500 -0.007 0.000 1.301 147 K HN -0.044 nan 8.250 nan 0.000 0.432 148 V N 2.483 122.547 119.914 0.251 0.000 2.588 148 V HA 0.441 4.561 4.120 0.000 0.000 0.304 148 V C -0.880 175.513 176.094 0.499 0.000 1.042 148 V CA -0.655 61.810 62.300 0.276 0.000 0.877 148 V CB 2.049 33.908 31.823 0.061 0.000 0.996 148 V HN 0.887 nan 8.190 nan 0.000 0.425 149 T N 4.133 118.953 114.554 0.445 0.000 2.792 149 T HA 0.587 4.937 4.350 0.000 0.000 0.280 149 T C -0.522 174.407 174.700 0.381 0.000 0.990 149 T CA -0.400 61.968 62.100 0.446 0.000 0.960 149 T CB 1.621 70.716 68.868 0.378 0.000 0.939 149 T HN 0.334 nan 8.240 nan 0.000 0.439 150 V N 5.224 125.405 119.914 0.444 0.000 2.357 150 V HA 0.506 4.626 4.120 0.000 0.000 0.284 150 V C -0.260 175.953 176.094 0.198 0.000 1.018 150 V CA -0.745 61.688 62.300 0.221 0.000 0.841 150 V CB 1.091 32.904 31.823 -0.016 0.000 0.991 150 V HN 0.792 nan 8.190 nan 0.000 0.437 151 I N 4.000 124.648 120.570 0.130 0.000 2.404 151 I HA 0.622 4.792 4.170 0.000 0.000 0.293 151 I C 0.015 176.177 176.117 0.075 0.000 0.992 151 I CA -0.112 61.259 61.300 0.119 0.000 1.149 151 I CB 2.144 40.202 38.000 0.097 0.000 1.315 151 I HN 0.591 nan 8.210 nan 0.000 0.446 152 T N 4.748 119.359 114.554 0.094 0.000 2.916 152 T HA 0.552 4.902 4.350 0.000 0.000 0.305 152 T C -1.345 173.413 174.700 0.096 0.000 1.119 152 T CA -0.684 61.459 62.100 0.073 0.000 1.008 152 T CB 1.462 70.363 68.868 0.054 0.000 1.129 152 T HN 0.531 nan 8.240 nan 0.000 0.480 153 K N 2.834 123.275 120.400 0.068 0.000 2.578 153 K HA 0.435 4.755 4.320 0.000 0.000 0.250 153 K C -1.451 175.201 176.600 0.086 0.000 0.955 153 K CA -0.731 55.596 56.287 0.066 0.000 0.825 153 K CB 0.746 33.253 32.500 0.011 0.000 1.151 153 K HN 0.704 nan 8.250 nan 0.000 0.432 154 H N 3.208 122.297 119.070 0.031 0.000 2.533 154 H HA 0.422 4.977 4.556 -0.000 0.000 0.343 154 H C -0.605 174.731 175.328 0.013 0.000 1.160 154 H CA -0.553 55.506 56.048 0.018 0.000 1.218 154 H CB 1.260 31.042 29.762 0.033 0.000 1.566 154 H HN 0.638 nan 8.280 nan 0.000 0.522 155 N N 2.787 121.377 118.700 -0.183 0.000 2.357 155 N HA -0.091 4.649 4.740 0.000 0.000 0.257 155 N C 0.057 175.674 175.510 0.178 0.000 1.250 155 N CA 0.945 53.981 53.050 -0.024 0.000 0.862 155 N CB 0.116 38.526 38.487 -0.128 0.000 1.066 155 N HN 0.632 nan 8.380 nan 0.000 0.468 156 D N -0.539 119.919 120.400 0.097 0.000 3.006 156 D HA -0.153 4.487 4.640 0.000 0.000 0.205 156 D C -0.850 175.511 176.300 0.101 0.000 1.075 156 D CA 1.193 55.248 54.000 0.091 0.000 1.000 156 D CB -0.738 40.122 40.800 0.100 0.000 1.097 156 D HN 0.573 nan 8.370 nan 0.000 0.426 157 D N 0.051 120.526 120.400 0.126 0.000 2.477 157 D HA 0.294 4.934 4.640 0.000 0.000 0.234 157 D C 0.701 177.026 176.300 0.042 0.000 1.048 157 D CA -0.557 53.518 54.000 0.125 0.000 0.959 157 D CB 1.347 42.269 40.800 0.204 0.000 1.408 157 D HN -0.210 nan 8.370 nan 0.000 0.496 158 E N 0.444 120.613 120.200 -0.051 0.000 2.397 158 E HA 0.047 4.397 4.350 0.000 0.000 0.254 158 E C -0.207 176.131 176.600 -0.437 0.000 1.231 158 E CA -0.086 56.135 56.400 -0.299 0.000 0.954 158 E CB 0.663 30.067 29.700 -0.493 0.000 1.024 158 E HN 0.325 nan 8.360 nan 0.000 0.481 159 Q N 0.944 120.500 119.800 -0.407 0.000 2.303 159 Q HA 0.234 4.574 4.340 0.000 0.000 0.257 159 Q C -1.467 174.312 176.000 -0.368 0.000 0.941 159 Q CA -0.253 55.394 55.803 -0.259 0.000 0.931 159 Q CB 0.404 29.072 28.738 -0.116 0.000 1.215 159 Q HN 0.318 nan 8.270 nan 0.000 0.437 160 Y N 1.011 121.348 120.300 0.062 0.000 2.509 160 Y HA 0.704 5.254 4.550 0.000 0.000 0.341 160 Y C -0.209 175.757 175.900 0.110 0.000 1.038 160 Y CA -0.992 57.159 58.100 0.085 0.000 1.089 160 Y CB 2.206 40.720 38.460 0.090 0.000 1.241 160 Y HN 0.656 nan 8.280 nan 0.000 0.468 161 A N 2.031 125.038 122.820 0.311 0.000 2.335 161 A HA 0.509 4.829 4.320 0.000 0.000 0.304 161 A C -1.857 175.936 177.584 0.349 0.000 1.118 161 A CA -0.572 51.630 52.037 0.275 0.000 0.757 161 A CB 0.300 19.419 19.000 0.198 0.000 1.188 161 A HN 0.869 nan 8.150 nan 0.000 0.460 162 W N 3.074 124.462 121.300 0.146 0.000 2.496 162 W HA 0.623 5.283 4.660 0.000 0.000 0.327 162 W C -0.248 176.385 176.519 0.190 0.000 1.086 162 W CA -0.159 57.284 57.345 0.163 0.000 1.222 162 W CB 1.281 30.774 29.460 0.055 0.000 1.304 162 W HN 0.807 nan 8.180 nan 0.000 0.547 163 E N 3.207 123.327 120.200 -0.135 0.000 2.372 163 E HA 0.660 5.010 4.350 0.000 0.000 0.279 163 E C -1.638 174.648 176.600 -0.524 0.000 0.946 163 E CA -1.008 55.308 56.400 -0.140 0.000 0.769 163 E CB 1.963 31.696 29.700 0.056 0.000 1.230 163 E HN 0.244 nan 8.360 nan 0.000 0.442 164 S N 0.719 116.308 115.700 -0.186 0.000 2.535 164 S HA 0.504 4.974 4.470 0.000 0.000 0.272 164 S C -0.953 173.827 174.600 0.300 0.000 1.149 164 S CA -0.609 57.614 58.200 0.038 0.000 0.888 164 S CB 1.439 64.738 63.200 0.164 0.000 1.110 164 S HN 0.456 nan 8.310 nan 0.000 0.463 165 S N 2.583 118.415 115.700 0.221 0.000 2.561 165 S HA 0.638 5.108 4.470 0.000 0.000 0.245 165 S C 0.778 175.481 174.600 0.172 0.000 1.001 165 S CA 0.229 58.572 58.200 0.238 0.000 1.002 165 S CB -0.216 63.056 63.200 0.121 0.000 0.805 165 S HN 1.555 nan 8.310 nan 0.000 0.458 166 A N 1.233 124.132 122.820 0.131 0.000 5.691 166 A HA 0.102 4.422 4.320 0.000 0.000 0.271 166 A C 1.459 179.108 177.584 0.108 0.000 2.133 166 A CA 0.535 52.573 52.037 0.002 0.000 0.713 166 A CB -1.853 17.044 19.000 -0.173 0.000 1.115 166 A HN 1.774 nan 8.150 nan 0.000 0.356 167 G N -2.200 106.629 108.800 0.049 0.000 2.189 167 G HA2 0.324 4.284 3.960 0.000 0.000 0.267 167 G HA3 0.324 4.284 3.960 0.000 0.000 0.267 167 G C 1.383 176.348 174.900 0.107 0.000 0.975 167 G CA 1.160 46.298 45.100 0.064 0.000 0.644 167 G HN 3.183 nan 8.290 nan 0.000 0.537 168 G N -2.157 106.767 108.800 0.206 0.000 2.201 168 G HA2 0.252 4.212 3.960 0.000 0.000 0.212 168 G HA3 0.252 4.212 3.960 0.000 0.000 0.212 168 G C 0.502 175.632 174.900 0.383 0.000 0.994 168 G CA 1.280 46.551 45.100 0.285 0.000 0.644 168 G HN 2.559 nan 8.290 nan 0.000 0.508 169 S N -0.531 115.348 115.700 0.299 0.000 2.618 169 S HA 0.921 5.391 4.470 0.000 0.000 0.277 169 S C -0.712 173.845 174.600 -0.071 0.000 1.138 169 S CA -0.285 57.906 58.200 -0.016 0.000 0.844 169 S CB 2.550 65.692 63.200 -0.097 0.000 1.127 169 S HN 1.724 nan 8.310 nan 0.000 0.474 170 F N -1.016 118.663 119.950 -0.452 0.000 2.643 170 F HA 0.888 5.415 4.527 -0.000 0.000 0.314 170 F C -0.486 175.104 175.800 -0.350 0.000 1.096 170 F CA -0.672 57.003 58.000 -0.542 0.000 0.953 170 F CB 1.337 39.744 39.000 -0.989 0.000 1.345 170 F HN 0.820 nan 8.300 nan 0.000 0.468 171 T N -0.320 114.128 114.554 -0.177 0.000 2.912 171 T HA 0.834 5.184 4.350 0.000 0.000 0.288 171 T C -1.269 173.484 174.700 0.088 0.000 1.030 171 T CA -0.774 61.276 62.100 -0.084 0.000 1.020 171 T CB 1.686 70.511 68.868 -0.072 0.000 1.056 171 T HN 0.745 nan 8.240 nan 0.000 0.480 172 V N 2.691 122.715 119.914 0.182 0.000 2.709 172 V HA 0.848 4.968 4.120 0.000 0.000 0.308 172 V C -0.210 176.006 176.094 0.205 0.000 1.062 172 V CA -1.027 61.434 62.300 0.269 0.000 0.901 172 V CB 1.789 33.834 31.823 0.369 0.000 1.003 172 V HN 1.234 nan 8.190 nan 0.000 0.425 173 R N 0.952 121.592 120.500 0.233 0.000 2.716 173 R HA 0.579 4.919 4.340 0.000 0.000 0.271 173 R C -1.132 175.328 176.300 0.268 0.000 1.028 173 R CA -0.758 55.465 56.100 0.204 0.000 0.883 173 R CB 1.525 31.900 30.300 0.124 0.000 1.250 173 R HN 0.462 nan 8.270 nan 0.000 0.465 174 T N 1.202 115.876 114.554 0.199 0.000 2.901 174 T HA 0.039 4.389 4.350 0.000 0.000 0.301 174 T C -0.488 174.238 174.700 0.044 0.000 1.012 174 T CA 0.274 62.421 62.100 0.078 0.000 1.135 174 T CB 0.647 69.516 68.868 0.002 0.000 0.936 174 T HN 0.492 nan 8.240 nan 0.000 0.539 175 D N 1.481 121.883 120.400 0.002 0.000 2.295 175 D HA 0.236 4.876 4.640 0.000 0.000 0.248 175 D C 1.254 177.552 176.300 -0.003 0.000 1.154 175 D CA -0.383 53.632 54.000 0.025 0.000 0.857 175 D CB 0.845 41.668 40.800 0.038 0.000 1.117 175 D HN 0.538 nan 8.370 nan 0.000 0.468 176 T N 0.441 115.002 114.554 0.012 0.000 3.086 176 T HA 0.296 4.646 4.350 0.000 0.000 0.250 176 T C 1.261 175.966 174.700 0.008 0.000 1.074 176 T CA -0.175 61.928 62.100 0.004 0.000 0.988 176 T CB 0.130 69.004 68.868 0.010 0.000 0.988 176 T HN 0.295 nan 8.240 nan 0.000 0.530 177 G N 1.111 109.921 108.800 0.017 0.000 2.418 177 G HA2 0.190 4.150 3.960 0.000 0.000 0.276 177 G HA3 0.190 4.150 3.960 0.000 0.000 0.276 177 G C -0.353 174.550 174.900 0.006 0.000 1.442 177 G CA -0.706 44.404 45.100 0.018 0.000 1.066 177 G HN 0.555 nan 8.290 nan 0.000 0.553 178 E N 0.623 120.826 120.200 0.005 0.000 2.366 178 E HA 0.192 4.542 4.350 0.000 0.000 0.266 178 E C -2.085 174.510 176.600 -0.009 0.000 1.015 178 E CA -1.308 55.089 56.400 -0.005 0.000 0.906 178 E CB 0.533 30.227 29.700 -0.009 0.000 0.979 178 E HN 0.025 nan 8.360 nan 0.000 0.443 179 P HA 0.012 nan 4.420 nan 0.000 0.271 179 P C -0.858 176.429 177.300 -0.020 0.000 1.220 179 P CA 0.563 63.651 63.100 -0.020 0.000 0.768 179 P CB 0.545 32.232 31.700 -0.022 0.000 0.848 180 M N 1.513 121.101 119.600 -0.020 0.000 2.367 180 M HA 0.360 4.840 4.480 0.000 0.000 0.339 180 M C 1.720 178.005 176.300 -0.026 0.000 1.177 180 M CA -0.345 54.942 55.300 -0.021 0.000 1.068 180 M CB 1.402 33.992 32.600 -0.016 0.000 1.602 180 M HN 0.386 nan 8.290 nan 0.000 0.457 181 G N 1.195 109.977 108.800 -0.030 0.000 2.394 181 G HA2 -0.020 3.940 3.960 0.000 0.000 0.214 181 G HA3 -0.020 3.940 3.960 0.000 0.000 0.214 181 G C 0.519 175.393 174.900 -0.044 0.000 1.176 181 G CA 0.466 45.544 45.100 -0.036 0.000 0.786 181 G HN 0.661 nan 8.290 nan 0.000 0.533 182 R N -2.016 118.453 120.500 -0.052 0.000 2.858 182 R HA 0.486 4.826 4.340 0.000 0.000 0.252 182 R C -0.460 175.800 176.300 -0.066 0.000 1.063 182 R CA 0.278 56.340 56.100 -0.063 0.000 0.955 182 R CB 0.395 30.639 30.300 -0.093 0.000 1.259 182 R HN 0.941 nan 8.270 nan 0.000 0.477 183 G N 0.888 109.655 108.800 -0.054 0.000 2.298 183 G HA2 0.041 4.001 3.960 0.000 0.000 0.309 183 G HA3 0.041 4.001 3.960 0.000 0.000 0.309 183 G C -1.515 173.369 174.900 -0.027 0.000 1.279 183 G CA -0.332 44.735 45.100 -0.055 0.000 1.042 183 G HN 0.599 nan 8.290 nan 0.000 0.480 184 T N 0.444 114.979 114.554 -0.031 0.000 2.912 184 T HA 0.644 4.994 4.350 0.000 0.000 0.299 184 T C -0.635 174.060 174.700 -0.008 0.000 1.052 184 T CA -0.522 61.565 62.100 -0.021 0.000 0.996 184 T CB 1.909 70.747 68.868 -0.050 0.000 1.070 184 T HN 0.743 nan 8.240 nan 0.000 0.465 185 K N 2.494 122.900 120.400 0.010 0.000 2.463 185 K HA 0.657 4.977 4.320 0.000 0.000 0.255 185 K C -1.553 175.074 176.600 0.045 0.000 0.942 185 K CA -0.636 55.665 56.287 0.024 0.000 0.814 185 K CB 1.316 33.832 32.500 0.026 0.000 1.122 185 K HN 0.361 nan 8.250 nan 0.000 0.425 186 V N 6.473 126.417 119.914 0.049 0.000 2.347 186 V HA 0.375 4.495 4.120 0.000 0.000 0.280 186 V C -0.154 175.972 176.094 0.053 0.000 1.021 186 V CA -0.697 61.652 62.300 0.081 0.000 0.847 186 V CB 1.091 32.974 31.823 0.099 0.000 0.990 186 V HN 0.701 nan 8.190 nan 0.000 0.444 187 I N 6.397 127.003 120.570 0.059 0.000 2.307 187 I HA 0.368 4.538 4.170 0.000 0.000 0.289 187 I C -0.402 175.655 176.117 -0.101 0.000 1.021 187 I CA -0.267 61.007 61.300 -0.044 0.000 1.224 187 I CB 1.098 39.067 38.000 -0.052 0.000 1.376 187 I HN 0.367 nan 8.210 nan 0.000 0.470 188 L N 6.362 127.493 121.223 -0.153 0.000 2.255 188 L HA 0.341 4.681 4.340 0.000 0.000 0.289 188 L C 0.075 176.817 176.870 -0.214 0.000 1.046 188 L CA -0.531 54.214 54.840 -0.158 0.000 0.816 188 L CB 0.087 42.039 42.059 -0.178 0.000 1.197 188 L HN 0.507 nan 8.230 nan 0.000 0.427 189 H N 5.407 124.455 119.070 -0.037 0.000 2.911 189 H HA 0.273 4.829 4.556 -0.000 0.000 0.273 189 H C -0.074 175.234 175.328 -0.032 0.000 1.157 189 H CA -0.466 55.576 56.048 -0.010 0.000 1.402 189 H CB 0.820 30.593 29.762 0.019 0.000 1.463 189 H HN 0.449 nan 8.280 nan 0.000 0.475 190 L N 3.069 124.314 121.223 0.037 0.000 2.439 190 L HA 0.097 4.437 4.340 0.000 0.000 0.269 190 L C 0.942 177.833 176.870 0.035 0.000 1.179 190 L CA -0.237 54.603 54.840 0.001 0.000 0.828 190 L CB 0.651 42.717 42.059 0.012 0.000 1.106 190 L HN 0.414 nan 8.230 nan 0.000 0.467 191 K N 1.415 121.828 120.400 0.022 0.000 2.440 191 K HA -0.088 4.232 4.320 0.000 0.000 0.270 191 K C 0.985 177.615 176.600 0.050 0.000 0.980 191 K CA 0.067 56.380 56.287 0.043 0.000 0.953 191 K CB 0.552 33.079 32.500 0.045 0.000 0.925 191 K HN 0.557 nan 8.250 nan 0.000 0.497 192 E N 1.485 121.715 120.200 0.050 0.000 2.153 192 E HA -0.226 4.124 4.350 0.000 0.000 0.194 192 E C 0.742 177.369 176.600 0.045 0.000 0.988 192 E CA 1.723 58.150 56.400 0.045 0.000 0.811 192 E CB 0.164 29.888 29.700 0.040 0.000 0.746 192 E HN 0.622 nan 8.360 nan 0.000 0.466 193 D N -0.626 119.806 120.400 0.053 0.000 2.328 193 D HA -0.072 4.568 4.640 0.000 0.000 0.221 193 D C 0.650 176.991 176.300 0.067 0.000 1.072 193 D CA 0.147 54.181 54.000 0.056 0.000 0.850 193 D CB 0.206 41.045 40.800 0.065 0.000 0.922 193 D HN 0.118 nan 8.370 nan 0.000 0.516 194 Q N 0.316 120.165 119.800 0.081 0.000 2.175 194 Q HA 0.096 4.436 4.340 0.000 0.000 0.225 194 Q C 1.048 177.118 176.000 0.115 0.000 0.837 194 Q CA 0.188 56.074 55.803 0.137 0.000 1.032 194 Q CB 0.677 29.521 28.738 0.177 0.000 1.137 194 Q HN 0.453 nan 8.270 nan 0.000 0.483 195 T N -2.449 112.131 114.554 0.042 0.000 3.113 195 T HA -0.127 4.223 4.350 0.000 0.000 0.263 195 T C 1.507 176.193 174.700 -0.024 0.000 1.143 195 T CA 0.935 63.053 62.100 0.029 0.000 1.090 195 T CB -0.009 68.871 68.868 0.020 0.000 0.922 195 T HN 0.510 nan 8.240 nan 0.000 0.521 196 E N 0.531 120.651 120.200 -0.134 0.000 2.160 196 E HA -0.237 4.113 4.350 0.000 0.000 0.195 196 E C 1.021 177.452 176.600 -0.282 0.000 0.991 196 E CA 1.081 57.328 56.400 -0.255 0.000 0.810 196 E CB -0.785 28.670 29.700 -0.408 0.000 0.742 196 E HN 0.649 nan 8.360 nan 0.000 0.466 197 Y N 0.794 121.142 120.300 0.081 0.000 2.578 197 Y HA 0.136 4.685 4.550 -0.000 0.000 0.297 197 Y C 1.607 177.564 175.900 0.095 0.000 1.176 197 Y CA 0.389 58.565 58.100 0.127 0.000 1.315 197 Y CB 0.018 38.610 38.460 0.221 0.000 1.031 197 Y HN 0.052 nan 8.280 nan 0.000 0.524 198 L N -0.591 120.704 121.223 0.120 0.000 2.607 198 L HA 0.120 4.460 4.340 0.000 0.000 0.228 198 L C 0.337 177.238 176.870 0.053 0.000 1.123 198 L CA 0.220 55.112 54.840 0.087 0.000 0.890 198 L CB 0.023 42.117 42.059 0.058 0.000 1.103 198 L HN 0.084 nan 8.230 nan 0.000 0.468 199 E N 0.661 120.878 120.200 0.030 0.000 2.249 199 E HA 0.017 4.367 4.350 0.000 0.000 0.280 199 E C 0.425 177.036 176.600 0.018 0.000 1.016 199 E CA -0.214 56.192 56.400 0.010 0.000 0.830 199 E CB 1.767 31.456 29.700 -0.018 0.000 1.081 199 E HN 0.101 nan 8.360 nan 0.000 0.395 200 E N 4.000 124.206 120.200 0.011 0.000 2.070 200 E HA -0.281 4.069 4.350 0.000 0.000 0.197 200 E C 1.959 178.559 176.600 0.001 0.000 1.004 200 E CA 1.668 58.071 56.400 0.005 0.000 0.805 200 E CB 0.113 29.810 29.700 -0.005 0.000 0.744 200 E HN 0.525 nan 8.360 nan 0.000 0.451 201 R N 0.110 120.607 120.500 -0.005 0.000 2.096 201 R HA -0.150 4.190 4.340 0.000 0.000 0.235 201 R C 2.355 178.653 176.300 -0.003 0.000 1.127 201 R CA 1.565 57.660 56.100 -0.009 0.000 0.968 201 R CB -0.417 29.875 30.300 -0.013 0.000 0.861 201 R HN -0.012 nan 8.270 nan 0.000 0.440 202 R N 1.198 121.696 120.500 -0.002 0.000 2.062 202 R HA 0.111 4.451 4.340 0.000 0.000 0.229 202 R C 2.222 178.555 176.300 0.054 0.000 1.128 202 R CA 1.330 57.433 56.100 0.006 0.000 0.960 202 R CB -0.347 29.924 30.300 -0.048 0.000 0.855 202 R HN 0.318 nan 8.270 nan 0.000 0.432 203 I N 0.639 121.246 120.570 0.062 0.000 2.226 203 I HA -0.293 3.877 4.170 0.000 0.000 0.245 203 I C 2.100 178.233 176.117 0.026 0.000 1.100 203 I CA 1.461 62.801 61.300 0.066 0.000 1.374 203 I CB -0.266 37.771 38.000 0.062 0.000 1.057 203 I HN 0.176 nan 8.210 nan 0.000 0.413 204 K N 0.883 121.289 120.400 0.009 0.000 2.032 204 K HA -0.230 4.090 4.320 0.000 0.000 0.209 204 K C 2.000 178.593 176.600 -0.012 0.000 1.048 204 K CA 2.009 58.290 56.287 -0.010 0.000 0.927 204 K CB -0.227 32.262 32.500 -0.018 0.000 0.712 204 K HN 0.544 nan 8.250 nan 0.000 0.441 205 E N 0.812 121.011 120.200 -0.001 0.000 2.152 205 E HA -0.138 4.212 4.350 0.000 0.000 0.192 205 E C 1.966 178.571 176.600 0.008 0.000 0.983 205 E CA 0.879 57.276 56.400 -0.005 0.000 0.818 205 E CB -0.290 29.412 29.700 0.002 0.000 0.758 205 E HN 0.275 nan 8.360 nan 0.000 0.467 206 I N 1.305 121.903 120.570 0.046 0.000 2.353 206 I HA -0.194 3.976 4.170 0.000 0.000 0.248 206 I C 2.348 178.496 176.117 0.053 0.000 1.119 206 I CA 0.564 61.922 61.300 0.096 0.000 1.417 206 I CB -0.029 38.022 38.000 0.086 0.000 1.078 206 I HN 0.031 nan 8.210 nan 0.000 0.421 207 V N 1.105 121.018 119.914 -0.002 0.000 2.307 207 V HA -0.296 3.824 4.120 0.000 0.000 0.245 207 V C 2.531 178.587 176.094 -0.063 0.000 1.045 207 V CA 1.894 64.176 62.300 -0.030 0.000 1.024 207 V CB -0.660 31.143 31.823 -0.034 0.000 0.651 207 V HN 0.416 nan 8.190 nan 0.000 0.449 208 K N 0.316 120.674 120.400 -0.071 0.000 2.103 208 K HA -0.257 4.063 4.320 0.000 0.000 0.207 208 K C 2.271 178.775 176.600 -0.160 0.000 1.048 208 K CA 1.923 58.145 56.287 -0.108 0.000 0.930 208 K CB -0.115 32.334 32.500 -0.085 0.000 0.716 208 K HN 0.404 nan 8.250 nan 0.000 0.444 209 K N -0.874 119.426 120.400 -0.166 0.000 2.076 209 K HA -0.103 4.217 4.320 0.000 0.000 0.204 209 K C 1.494 177.842 176.600 -0.419 0.000 1.051 209 K CA 1.138 57.235 56.287 -0.316 0.000 0.949 209 K CB 0.125 32.390 32.500 -0.391 0.000 0.726 209 K HN 0.318 nan 8.250 nan 0.000 0.443 210 H N -1.573 117.437 119.070 -0.100 0.000 2.874 210 H HA 0.244 4.800 4.556 0.000 0.000 0.264 210 H C 0.256 175.526 175.328 -0.096 0.000 1.007 210 H CA 0.213 56.210 56.048 -0.085 0.000 1.207 210 H CB 1.302 31.018 29.762 -0.076 0.000 1.487 210 H HN 0.020 nan 8.280 nan 0.000 0.505 211 S N 0.691 116.368 115.700 -0.038 0.000 2.809 211 S HA 0.047 4.517 4.470 0.000 0.000 0.248 211 S C 1.526 176.040 174.600 -0.142 0.000 1.071 211 S CA -0.237 57.934 58.200 -0.049 0.000 1.059 211 S CB 1.264 64.451 63.200 -0.021 0.000 0.923 211 S HN 0.340 nan 8.310 nan 0.000 0.516 212 Q N 0.397 119.989 119.800 -0.348 0.000 2.226 212 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 212 Q C 0.383 176.132 176.000 -0.419 0.000 0.975 212 Q CA 1.617 57.131 55.803 -0.482 0.000 0.866 212 Q CB -0.052 28.224 28.738 -0.769 0.000 0.915 212 Q HN 0.582 nan 8.270 nan 0.000 0.440 213 F N 0.028 119.977 119.950 -0.002 0.000 2.765 213 F HA 0.186 4.713 4.527 0.000 0.000 0.302 213 F C 0.547 176.347 175.800 -0.000 0.000 1.111 213 F CA -0.439 57.558 58.000 -0.005 0.000 1.359 213 F CB 0.205 39.203 39.000 -0.004 0.000 1.097 213 F HN -0.049 nan 8.300 nan 0.000 0.577 214 I N 0.966 121.613 120.570 0.128 0.000 2.683 214 I HA -0.004 4.166 4.170 0.000 0.000 0.286 214 I C 1.553 177.712 176.117 0.070 0.000 1.175 214 I CA 0.265 61.636 61.300 0.119 0.000 1.429 214 I CB 0.078 38.145 38.000 0.111 0.000 1.371 214 I HN 0.196 nan 8.210 nan 0.000 0.569 215 G N 6.511 115.317 108.800 0.010 0.000 3.518 215 G HA2 0.201 4.161 3.960 0.000 0.000 0.273 215 G HA3 0.201 4.161 3.960 0.000 0.000 0.273 215 G C -0.215 174.409 174.900 -0.459 0.000 1.199 215 G CA 0.054 45.032 45.100 -0.202 0.000 0.899 215 G HN 0.484 nan 8.290 nan 0.000 0.533 216 Y N -0.914 119.405 120.300 0.032 0.000 2.545 216 Y HA 0.445 4.995 4.550 0.000 0.000 0.348 216 Y C -2.238 173.687 175.900 0.042 0.000 1.002 216 Y CA -2.640 55.482 58.100 0.037 0.000 1.039 216 Y CB 1.725 40.211 38.460 0.043 0.000 1.271 216 Y HN -0.094 nan 8.280 nan 0.000 0.467 217 P HA 0.151 nan 4.420 nan 0.000 0.264 217 P C -0.884 176.494 177.300 0.130 0.000 1.193 217 P CA 0.538 63.719 63.100 0.136 0.000 0.763 217 P CB 0.383 32.165 31.700 0.137 0.000 0.810 218 I N 2.570 123.178 120.570 0.064 0.000 2.389 218 I HA 0.290 4.460 4.170 0.000 0.000 0.288 218 I C -0.037 176.075 176.117 -0.008 0.000 0.999 218 I CA -0.254 61.071 61.300 0.042 0.000 1.129 218 I CB 1.819 39.837 38.000 0.029 0.000 1.288 218 I HN 0.175 nan 8.210 nan 0.000 0.444 219 T N 6.601 121.146 114.554 -0.015 0.000 2.848 219 T HA 0.452 4.802 4.350 0.000 0.000 0.285 219 T C -0.619 174.022 174.700 -0.099 0.000 0.995 219 T CA -0.465 61.570 62.100 -0.108 0.000 0.970 219 T CB 2.007 70.775 68.868 -0.166 0.000 0.976 219 T HN 0.252 nan 8.240 nan 0.000 0.441 220 L N 3.450 124.553 121.223 -0.199 0.000 2.312 220 L HA 0.668 5.008 4.340 0.000 0.000 0.281 220 L C -1.552 175.121 176.870 -0.329 0.000 1.070 220 L CA -0.267 54.496 54.840 -0.128 0.000 0.805 220 L CB 0.039 42.044 42.059 -0.090 0.000 1.174 220 L HN 0.580 nan 8.230 nan 0.000 0.434 221 F N 4.945 124.882 119.950 -0.022 0.000 2.434 221 F HA 0.388 4.915 4.527 0.000 0.000 0.355 221 F C -0.195 175.600 175.800 -0.008 0.000 1.115 221 F CA -0.835 57.154 58.000 -0.019 0.000 1.010 221 F CB 1.605 40.591 39.000 -0.024 0.000 1.234 221 F HN 0.082 nan 8.300 nan 0.000 0.439 222 V N 3.152 123.130 119.914 0.107 0.000 2.439 222 V HA 0.075 4.195 4.120 0.000 0.000 0.271 222 V C 0.229 176.376 176.094 0.087 0.000 1.040 222 V CA -0.371 61.976 62.300 0.077 0.000 1.002 222 V CB 0.898 32.741 31.823 0.034 0.000 1.000 222 V HN 0.689 nan 8.190 nan 0.000 0.477 223 E N 6.313 126.560 120.200 0.078 0.000 2.200 223 E HA 0.426 4.776 4.350 0.000 0.000 0.283 223 E C -0.729 175.898 176.600 0.045 0.000 1.015 223 E CA -0.774 55.664 56.400 0.063 0.000 0.819 223 E CB 0.682 30.413 29.700 0.051 0.000 1.081 223 E HN 0.657 nan 8.360 nan 0.000 0.397 224 K N 3.999 124.423 120.400 0.040 0.000 2.541 224 K HA 0.321 4.641 4.320 0.000 0.000 0.250 224 K C -1.011 175.610 176.600 0.034 0.000 0.950 224 K CA -0.678 55.629 56.287 0.032 0.000 0.805 224 K CB 1.688 34.204 32.500 0.027 0.000 1.166 224 K HN 0.456 nan 8.250 nan 0.000 0.430 225 E N 3.744 123.964 120.200 0.035 0.000 2.257 225 E HA 0.170 4.520 4.350 0.000 0.000 0.278 225 E C -0.103 176.526 176.600 0.049 0.000 1.049 225 E CA -0.322 56.105 56.400 0.045 0.000 0.876 225 E CB 0.683 30.409 29.700 0.044 0.000 1.035 225 E HN 0.329 nan 8.360 nan 0.000 0.419 226 L N 2.694 123.963 121.223 0.076 0.000 2.417 226 L HA 0.113 4.453 4.340 0.000 0.000 0.268 226 L C 0.986 177.909 176.870 0.089 0.000 1.158 226 L CA -0.224 54.669 54.840 0.087 0.000 0.819 226 L CB 0.248 42.378 42.059 0.118 0.000 1.112 226 L HN 0.624 nan 8.230 nan 0.000 0.458 227 E N 2.317 122.507 120.200 -0.016 0.000 2.568 227 E HA -0.182 4.168 4.350 0.000 0.000 0.262 227 E C 0.001 176.447 176.600 -0.257 0.000 0.961 227 E CA 0.099 56.374 56.400 -0.207 0.000 0.945 227 E CB 0.200 29.681 29.700 -0.366 0.000 0.924 227 E HN 0.655 nan 8.360 nan 0.000 0.467 228 H N 1.080 120.047 119.070 -0.171 0.000 3.641 228 H HA -0.175 4.382 4.556 0.001 0.000 0.193 228 H C -0.359 174.654 175.328 -0.525 0.000 1.013 228 H CA 1.613 57.450 56.048 -0.351 0.000 1.212 228 H CB -1.522 27.965 29.762 -0.459 0.000 1.089 228 H HN 0.552 nan 8.280 nan 0.000 0.339 229 H N 0.000 119.130 119.070 0.100 0.000 2.539 229 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 229 H CA 0.000 56.087 56.048 0.064 0.000 1.023 229 H CB 0.000 29.793 29.762 0.052 0.000 1.292 229 H HN 0.000 nan 8.280 nan 0.000 0.496