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 3h6g_1_B DATA FIRST_RESID 2 DATA SEQUENCE THVLRFGGIF EYVESGPMGA EELAFRFAVN TINRNRTLLP NTTLTYDTQK DATA SEQUENCE INLYDSFEAS KKAcDQLSLG VAAIFGPSHS SSANAVQSIC NALGVPHIQT DATA SEQUENCE RWKHQVSDNK DSFYVSLYPD FSSLSRAILD LVQFFKWKTV TVVYDDSTGL DATA SEQUENCE IRLQELIKAP SRYNLRLKIR QLPADTKDAK PLLKEMKRGK EFHVIFDCSH DATA SEQUENCE EMAAGILKQA LAMGMMTEYY HYIFTTLDLF ALDVEPYRYS GVNMTGFRIL DATA SEQUENCE NTENTQVSSI IEKWSMERLQ APPKPDSGLL DGFMTTDAAL MYDAVHVVSV DATA SEQUENCE AVQQFPQMTV SSLQcNRHKP WRFGTRFMSL IKEAHWEGLT GRITFNKTNG DATA SEQUENCE LRTDFDLDVI SLKEEGLEKI GTWDPASGLN MTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.724 174.700 0.039 0.000 1.109 2 T CA 0.000 62.111 62.100 0.019 0.000 1.349 2 T CB 0.000 68.883 68.868 0.025 0.000 0.612 3 H N 0.233 119.271 119.070 -0.053 0.000 2.815 3 H HA 0.589 5.145 4.556 -0.000 0.000 0.350 3 H C -1.171 174.107 175.328 -0.083 0.000 1.080 3 H CA 0.277 56.285 56.048 -0.067 0.000 1.433 3 H CB 0.588 30.308 29.762 -0.071 0.000 1.432 3 H HN 0.480 nan 8.280 nan 0.000 0.592 4 V N 6.103 125.693 119.914 -0.541 0.000 2.841 4 V HA 0.251 4.371 4.120 -0.000 0.000 0.310 4 V C -0.928 174.854 176.094 -0.521 0.000 1.090 4 V CA -0.777 61.258 62.300 -0.441 0.000 0.930 4 V CB 2.055 33.735 31.823 -0.239 0.000 1.014 4 V HN 0.533 nan 8.190 nan 0.000 0.425 5 L N 4.202 125.167 121.223 -0.429 0.000 2.436 5 L HA 0.666 5.006 4.340 -0.000 0.000 0.268 5 L C -0.482 176.173 176.870 -0.358 0.000 0.974 5 L CA -0.306 54.305 54.840 -0.381 0.000 0.826 5 L CB 1.894 43.710 42.059 -0.406 0.000 1.291 5 L HN 0.710 nan 8.230 nan 0.000 0.406 6 R N 3.496 123.859 120.500 -0.227 0.000 2.338 6 R HA 0.579 4.919 4.340 -0.000 0.000 0.317 6 R C -1.485 174.857 176.300 0.070 0.000 0.968 6 R CA -0.504 55.524 56.100 -0.120 0.000 0.849 6 R CB 0.787 31.059 30.300 -0.047 0.000 1.128 6 R HN 0.418 nan 8.270 nan 0.000 0.448 7 F N 1.021 121.102 119.950 0.218 0.000 2.432 7 F HA 0.526 5.053 4.527 0.000 0.000 0.329 7 F C 1.063 177.086 175.800 0.372 0.000 1.076 7 F CA -1.032 57.186 58.000 0.363 0.000 1.018 7 F CB 1.810 41.123 39.000 0.522 0.000 1.201 7 F HN 0.589 nan 8.300 nan 0.000 0.489 8 G N -0.379 108.737 108.800 0.527 0.000 2.410 8 G HA2 0.581 4.541 3.960 -0.000 0.000 0.330 8 G HA3 0.581 4.541 3.960 -0.000 0.000 0.330 8 G C -0.798 174.181 174.900 0.132 0.000 1.142 8 G CA -0.827 44.439 45.100 0.277 0.000 0.902 8 G HN 0.896 nan 8.290 nan 0.000 0.491 9 G N -0.212 108.509 108.800 -0.132 0.000 2.687 9 G HA2 0.568 4.528 3.960 -0.000 0.000 0.301 9 G HA3 0.568 4.528 3.960 -0.000 0.000 0.301 9 G C -0.985 173.487 174.900 -0.713 0.000 1.416 9 G CA -0.549 44.141 45.100 -0.683 0.000 1.005 9 G HN 0.623 nan 8.290 nan 0.000 0.509 10 I N 1.893 121.848 120.570 -1.026 0.000 2.439 10 I HA 0.386 4.556 4.170 -0.000 0.000 0.283 10 I C -1.176 174.402 176.117 -0.898 0.000 1.023 10 I CA -0.541 60.332 61.300 -0.712 0.000 1.100 10 I CB 1.595 39.375 38.000 -0.366 0.000 1.238 10 I HN 0.234 nan 8.210 nan 0.000 0.445 11 F N 3.862 123.719 119.950 -0.155 0.000 2.482 11 F HA 0.464 4.991 4.527 -0.000 0.000 0.331 11 F C 0.454 176.145 175.800 -0.182 0.000 1.115 11 F CA -0.776 57.145 58.000 -0.132 0.000 0.955 11 F CB 1.519 40.449 39.000 -0.117 0.000 1.136 11 F HN 0.372 nan 8.300 nan 0.000 0.452 12 E N 2.480 122.711 120.200 0.052 0.000 2.277 12 E HA 0.431 4.781 4.350 -0.000 0.000 0.274 12 E C -1.383 175.260 176.600 0.073 0.000 1.022 12 E CA -0.510 55.871 56.400 -0.033 0.000 0.853 12 E CB 1.247 30.904 29.700 -0.072 0.000 1.086 12 E HN 0.502 nan 8.360 nan 0.000 0.397 13 Y N -0.256 120.017 120.300 -0.045 0.000 2.656 13 Y HA 0.551 5.101 4.550 -0.000 0.000 0.334 13 Y C -1.867 173.999 175.900 -0.058 0.000 1.179 13 Y CA -1.605 56.474 58.100 -0.035 0.000 1.050 13 Y CB -0.043 38.422 38.460 0.009 0.000 1.308 13 Y HN 0.190 nan 8.280 nan 0.000 0.456 14 V N 2.424 122.353 119.914 0.025 0.000 2.581 14 V HA 0.464 4.584 4.120 -0.000 0.000 0.303 14 V C 0.349 176.276 176.094 -0.279 0.000 1.041 14 V CA -0.077 62.168 62.300 -0.091 0.000 0.907 14 V CB 1.042 32.837 31.823 -0.045 0.000 0.994 14 V HN 0.966 nan 8.190 nan 0.000 0.442 15 E N 1.607 121.662 120.200 -0.243 0.000 3.130 15 E HA -0.247 4.103 4.350 -0.000 0.000 0.381 15 E C 0.303 176.604 176.600 -0.498 0.000 1.488 15 E CA 1.543 57.784 56.400 -0.265 0.000 1.362 15 E CB -1.103 28.491 29.700 -0.176 0.000 1.656 15 E HN 0.779 nan 8.360 nan 0.000 0.504 16 S N -1.334 114.096 115.700 -0.449 0.000 3.255 16 S HA 0.607 5.077 4.470 -0.000 0.000 0.305 16 S C 0.242 174.645 174.600 -0.327 0.000 1.067 16 S CA -0.529 57.403 58.200 -0.447 0.000 0.966 16 S CB 0.989 64.085 63.200 -0.173 0.000 1.366 16 S HN 0.682 nan 8.310 nan 0.000 0.717 17 G N 1.611 110.352 108.800 -0.098 0.000 2.744 17 G HA2 0.394 4.354 3.960 -0.000 0.000 0.257 17 G HA3 0.394 4.354 3.960 -0.000 0.000 0.257 17 G C -2.313 172.567 174.900 -0.034 0.000 1.244 17 G CA -0.444 44.652 45.100 -0.007 0.000 0.916 17 G HN 0.420 nan 8.290 nan 0.000 0.564 18 P HA 0.194 nan 4.420 nan 0.000 0.302 18 P C 0.410 177.741 177.300 0.052 0.000 1.301 18 P CA -0.507 62.601 63.100 0.012 0.000 0.745 18 P CB 0.340 32.034 31.700 -0.010 0.000 1.331 19 M N -0.649 118.972 119.600 0.033 0.000 2.240 19 M HA 0.300 4.780 4.480 -0.000 0.000 0.333 19 M C 0.950 177.270 176.300 0.034 0.000 1.110 19 M CA 0.185 55.506 55.300 0.035 0.000 1.173 19 M CB 0.235 32.824 32.600 -0.018 0.000 1.458 19 M HN 0.393 nan 8.290 nan 0.000 0.458 20 G N 0.283 109.113 108.800 0.050 0.000 2.522 20 G HA2 0.496 4.456 3.960 -0.000 0.000 0.304 20 G HA3 0.496 4.456 3.960 -0.000 0.000 0.304 20 G C 0.679 175.630 174.900 0.086 0.000 1.210 20 G CA -0.117 45.031 45.100 0.080 0.000 0.960 20 G HN 0.896 nan 8.290 nan 0.000 0.497 21 A N -0.210 122.711 122.820 0.168 0.000 1.883 21 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 21 A C 2.063 179.808 177.584 0.268 0.000 1.186 21 A CA 2.270 54.490 52.037 0.305 0.000 0.624 21 A CB -0.590 18.599 19.000 0.316 0.000 0.822 21 A HN 0.739 nan 8.150 nan 0.000 0.444 22 E N -0.878 119.423 120.200 0.168 0.000 2.017 22 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 22 E C 2.115 178.654 176.600 -0.103 0.000 0.997 22 E CA 1.334 57.826 56.400 0.153 0.000 0.804 22 E CB -0.160 29.705 29.700 0.275 0.000 0.757 22 E HN 0.763 nan 8.360 nan 0.000 0.448 23 E N 0.342 120.205 120.200 -0.563 0.000 2.209 23 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 23 E C 2.020 178.397 176.600 -0.372 0.000 0.993 23 E CA 0.595 56.243 56.400 -1.254 0.000 0.819 23 E CB 0.030 29.047 29.700 -1.139 0.000 0.745 23 E HN 0.242 nan 8.360 nan 0.000 0.477 24 L N 0.008 121.191 121.223 -0.066 0.000 2.044 24 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 24 L C 2.572 179.663 176.870 0.367 0.000 1.075 24 L CA 1.011 55.916 54.840 0.109 0.000 0.747 24 L CB -0.327 41.769 42.059 0.062 0.000 0.903 24 L HN 0.197 nan 8.230 nan 0.000 0.435 25 A N -0.533 122.584 122.820 0.495 0.000 1.972 25 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 25 A C 2.095 179.926 177.584 0.411 0.000 1.169 25 A CA 1.313 53.676 52.037 0.543 0.000 0.635 25 A CB -0.740 18.421 19.000 0.268 0.000 0.810 25 A HN 0.431 nan 8.150 nan 0.000 0.446 26 F N 0.693 120.693 119.950 0.083 0.000 2.075 26 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 26 F C 2.374 178.098 175.800 -0.127 0.000 1.113 26 F CA 1.983 59.946 58.000 -0.061 0.000 1.218 26 F CB -0.321 38.646 39.000 -0.054 0.000 0.984 26 F HN 0.106 nan 8.300 nan 0.000 0.472 27 R N -0.800 119.627 120.500 -0.122 0.000 2.081 27 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 27 R C 2.423 178.730 176.300 0.011 0.000 1.131 27 R CA 1.912 57.878 56.100 -0.224 0.000 0.960 27 R CB -0.959 29.331 30.300 -0.017 0.000 0.856 27 R HN 0.444 nan 8.270 nan 0.000 0.436 28 F N 1.060 121.038 119.950 0.045 0.000 2.171 28 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 28 F C 2.267 178.159 175.800 0.153 0.000 1.090 28 F CA 1.137 59.243 58.000 0.176 0.000 1.293 28 F CB -0.015 39.209 39.000 0.373 0.000 1.013 28 F HN 0.034 nan 8.300 nan 0.000 0.486 29 A N -0.189 122.596 122.820 -0.058 0.000 1.873 29 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 29 A C 2.199 179.508 177.584 -0.457 0.000 1.186 29 A CA 1.693 53.451 52.037 -0.465 0.000 0.616 29 A CB -1.274 17.375 19.000 -0.585 0.000 0.823 29 A HN 0.248 nan 8.150 nan 0.000 0.442 30 V N 1.080 120.747 119.914 -0.413 0.000 2.332 30 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 30 V C 2.297 178.292 176.094 -0.165 0.000 1.055 30 V CA 2.310 64.426 62.300 -0.307 0.000 1.038 30 V CB -1.045 30.607 31.823 -0.286 0.000 0.651 30 V HN 0.557 nan 8.190 nan 0.000 0.450 31 N N -0.192 118.458 118.700 -0.085 0.000 2.188 31 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 31 N C 1.909 177.381 175.510 -0.063 0.000 1.018 31 N CA 1.809 54.849 53.050 -0.016 0.000 0.858 31 N CB -0.652 37.886 38.487 0.085 0.000 0.989 31 N HN 0.439 nan 8.380 nan 0.000 0.426 32 T N 1.306 115.770 114.554 -0.149 0.000 2.701 32 T HA 0.045 4.394 4.350 -0.000 0.000 0.263 32 T C 2.036 176.679 174.700 -0.095 0.000 1.040 32 T CA 0.687 62.708 62.100 -0.133 0.000 1.147 32 T CB -0.211 68.534 68.868 -0.206 0.000 0.865 32 T HN 0.153 nan 8.240 nan 0.000 0.426 33 I N 1.535 121.989 120.570 -0.194 0.000 2.286 33 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 33 I C 2.442 178.490 176.117 -0.115 0.000 1.115 33 I CA 0.853 62.033 61.300 -0.200 0.000 1.392 33 I CB -0.401 37.365 38.000 -0.390 0.000 1.065 33 I HN 0.173 nan 8.210 nan 0.000 0.418 34 N N 1.139 119.773 118.700 -0.110 0.000 2.094 34 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 34 N C 1.848 177.335 175.510 -0.038 0.000 1.023 34 N CA 1.347 54.353 53.050 -0.074 0.000 0.857 34 N CB -0.275 38.171 38.487 -0.068 0.000 1.013 34 N HN 0.382 nan 8.380 nan 0.000 0.426 35 R N 0.540 121.027 120.500 -0.023 0.000 2.193 35 R HA 0.065 4.404 4.340 -0.000 0.000 0.213 35 R C 0.618 176.927 176.300 0.016 0.000 1.055 35 R CA -0.073 56.029 56.100 0.003 0.000 0.995 35 R CB -0.403 29.907 30.300 0.017 0.000 0.893 35 R HN 0.281 nan 8.270 nan 0.000 0.459 36 N N 1.831 120.542 118.700 0.019 0.000 2.454 36 N HA -0.046 4.693 4.740 -0.000 0.000 0.260 36 N C 0.395 175.925 175.510 0.033 0.000 1.218 36 N CA 0.303 53.379 53.050 0.044 0.000 0.904 36 N CB 0.682 39.210 38.487 0.068 0.000 1.065 36 N HN 0.164 nan 8.380 nan 0.000 0.462 37 R N 1.750 122.275 120.500 0.041 0.000 2.397 37 R HA 0.066 4.406 4.340 -0.000 0.000 0.241 37 R C 0.987 177.313 176.300 0.043 0.000 0.914 37 R CA 0.139 56.260 56.100 0.034 0.000 1.071 37 R CB 0.401 30.719 30.300 0.030 0.000 1.116 37 R HN 0.512 nan 8.270 nan 0.000 0.524 38 T N 0.903 115.494 114.554 0.061 0.000 3.010 38 T HA 0.078 4.428 4.350 -0.000 0.000 0.252 38 T C 0.201 174.951 174.700 0.083 0.000 1.047 38 T CA 0.358 62.503 62.100 0.075 0.000 1.140 38 T CB 0.177 69.103 68.868 0.095 0.000 0.885 38 T HN -0.067 nan 8.240 nan 0.000 0.464 39 L N 2.421 123.694 121.223 0.083 0.000 2.282 39 L HA 0.454 4.794 4.340 -0.000 0.000 0.288 39 L C -0.487 176.394 176.870 0.019 0.000 1.033 39 L CA -0.590 54.289 54.840 0.065 0.000 0.807 39 L CB 0.073 42.176 42.059 0.074 0.000 1.209 39 L HN 0.193 nan 8.230 nan 0.000 0.423 40 L N 7.058 128.293 121.223 0.020 0.000 3.844 40 L HA -0.234 4.106 4.340 -0.000 0.000 0.580 40 L C -1.613 175.263 176.870 0.009 0.000 1.156 40 L CA -0.428 54.418 54.840 0.011 0.000 0.848 40 L CB -0.769 41.277 42.059 -0.021 0.000 1.283 40 L HN 0.587 nan 8.230 nan 0.000 0.803 41 P HA -0.089 nan 4.420 nan 0.000 0.214 41 P C 1.016 178.324 177.300 0.013 0.000 1.162 41 P CA 1.275 64.386 63.100 0.018 0.000 0.874 41 P CB 0.137 31.851 31.700 0.023 0.000 0.784 42 N N -1.371 117.341 118.700 0.020 0.000 2.322 42 N HA 0.053 4.793 4.740 -0.000 0.000 0.194 42 N C -0.186 175.355 175.510 0.051 0.000 1.126 42 N CA 0.639 53.705 53.050 0.025 0.000 0.845 42 N CB 0.079 38.576 38.487 0.017 0.000 0.976 42 N HN 0.201 nan 8.380 nan 0.000 0.475 43 T N 0.078 114.656 114.554 0.041 0.000 2.829 43 T HA 0.377 4.727 4.350 -0.000 0.000 0.280 43 T C -0.063 174.602 174.700 -0.058 0.000 0.999 43 T CA -0.391 61.727 62.100 0.030 0.000 0.983 43 T CB 2.474 71.388 68.868 0.076 0.000 0.968 43 T HN -0.225 nan 8.240 nan 0.000 0.446 44 T N 3.563 118.046 114.554 -0.118 0.000 2.815 44 T HA 0.457 4.807 4.350 -0.000 0.000 0.289 44 T C 0.043 174.622 174.700 -0.202 0.000 1.000 44 T CA -0.594 61.425 62.100 -0.135 0.000 0.958 44 T CB 0.353 69.156 68.868 -0.108 0.000 0.944 44 T HN 0.377 nan 8.240 nan 0.000 0.442 45 L N 2.841 123.935 121.223 -0.214 0.000 2.380 45 L HA 0.549 4.889 4.340 -0.000 0.000 0.273 45 L C 0.895 177.638 176.870 -0.211 0.000 1.138 45 L CA -0.253 54.412 54.840 -0.291 0.000 0.832 45 L CB 1.077 42.939 42.059 -0.328 0.000 1.124 45 L HN 0.536 nan 8.230 nan 0.000 0.454 46 T N 1.477 115.897 114.554 -0.222 0.000 2.907 46 T HA 0.729 5.079 4.350 -0.000 0.000 0.290 46 T C -1.466 173.217 174.700 -0.028 0.000 1.066 46 T CA -0.391 61.595 62.100 -0.191 0.000 1.012 46 T CB 1.426 70.174 68.868 -0.199 0.000 1.184 46 T HN 0.457 nan 8.240 nan 0.000 0.522 47 Y N -0.285 120.027 120.300 0.020 0.000 2.624 47 Y HA 0.730 5.280 4.550 0.000 0.000 0.334 47 Y C -1.507 174.484 175.900 0.151 0.000 1.155 47 Y CA -1.470 56.725 58.100 0.159 0.000 1.046 47 Y CB 0.826 39.482 38.460 0.327 0.000 1.316 47 Y HN 0.567 nan 8.280 nan 0.000 0.457 48 D N 1.279 121.910 120.400 0.386 0.000 2.217 48 D HA 0.568 5.208 4.640 -0.000 0.000 0.243 48 D C -0.924 175.582 176.300 0.344 0.000 1.054 48 D CA -0.165 54.002 54.000 0.278 0.000 0.838 48 D CB 1.660 42.542 40.800 0.136 0.000 1.162 48 D HN 0.847 nan 8.370 nan 0.000 0.472 49 T N 1.252 116.001 114.554 0.325 0.000 2.829 49 T HA 0.578 4.928 4.350 -0.000 0.000 0.280 49 T C -0.580 174.201 174.700 0.135 0.000 0.999 49 T CA -1.012 61.244 62.100 0.260 0.000 0.983 49 T CB 1.651 70.736 68.868 0.362 0.000 0.968 49 T HN 0.235 nan 8.240 nan 0.000 0.446 50 Q N 1.867 121.699 119.800 0.053 0.000 2.375 50 Q HA 0.481 4.821 4.340 -0.000 0.000 0.271 50 Q C -0.898 175.068 176.000 -0.056 0.000 1.074 50 Q CA -0.746 55.046 55.803 -0.018 0.000 0.808 50 Q CB 3.214 31.911 28.738 -0.068 0.000 1.327 50 Q HN 0.718 nan 8.270 nan 0.000 0.441 51 K N 2.115 122.442 120.400 -0.122 0.000 2.207 51 K HA 0.707 5.027 4.320 -0.000 0.000 0.255 51 K C -0.083 176.325 176.600 -0.320 0.000 0.941 51 K CA -0.490 55.612 56.287 -0.308 0.000 0.825 51 K CB 1.627 33.814 32.500 -0.521 0.000 1.119 51 K HN 0.570 nan 8.250 nan 0.000 0.430 52 I N -1.885 118.477 120.570 -0.348 0.000 3.074 52 I HA 0.471 4.641 4.170 -0.000 0.000 0.310 52 I C -0.554 175.500 176.117 -0.106 0.000 1.153 52 I CA -1.201 59.988 61.300 -0.184 0.000 0.993 52 I CB 1.721 39.643 38.000 -0.129 0.000 1.237 52 I HN 0.331 nan 8.210 nan 0.000 0.443 53 N N 1.988 120.694 118.700 0.010 0.000 2.482 53 N HA 0.193 4.933 4.740 -0.000 0.000 0.260 53 N C -0.826 174.660 175.510 -0.041 0.000 1.236 53 N CA -0.267 52.822 53.050 0.065 0.000 0.938 53 N CB 0.993 39.526 38.487 0.076 0.000 1.128 53 N HN 0.706 nan 8.380 nan 0.000 0.448 54 L N 4.553 125.698 121.223 -0.130 0.000 2.410 54 L HA 0.121 4.461 4.340 -0.000 0.000 0.273 54 L C -0.453 176.231 176.870 -0.310 0.000 1.144 54 L CA 0.468 55.031 54.840 -0.461 0.000 0.863 54 L CB -0.977 40.593 42.059 -0.814 0.000 1.140 54 L HN 0.620 nan 8.230 nan 0.000 0.463 55 Y N 1.604 121.898 120.300 -0.010 0.000 4.912 55 Y HA -0.207 4.343 4.550 -0.000 0.000 0.252 55 Y C 0.379 176.301 175.900 0.035 0.000 0.965 55 Y CA 0.545 58.657 58.100 0.020 0.000 1.978 55 Y CB -2.380 36.093 38.460 0.021 0.000 1.477 55 Y HN 0.723 nan 8.280 nan 0.000 0.606 56 D N 0.758 121.239 120.400 0.136 0.000 2.500 56 D HA 0.365 5.005 4.640 -0.000 0.000 0.219 56 D C 1.106 177.468 176.300 0.103 0.000 1.137 56 D CA 0.644 54.719 54.000 0.124 0.000 0.946 56 D CB 0.510 41.368 40.800 0.095 0.000 1.022 56 D HN 0.266 nan 8.370 nan 0.000 0.518 57 S N 2.790 118.563 115.700 0.122 0.000 2.402 57 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 57 S C 1.956 176.637 174.600 0.135 0.000 1.021 57 S CA 0.147 58.404 58.200 0.095 0.000 0.974 57 S CB -0.488 62.761 63.200 0.081 0.000 0.800 57 S HN 0.418 nan 8.310 nan 0.000 0.484 58 F N 2.831 122.779 119.950 -0.003 0.000 2.065 58 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 58 F C 2.493 178.283 175.800 -0.017 0.000 1.112 58 F CA 1.898 59.892 58.000 -0.010 0.000 1.212 58 F CB -0.899 38.101 39.000 -0.001 0.000 0.975 58 F HN 0.334 nan 8.300 nan 0.000 0.476 59 E N -0.300 119.838 120.200 -0.102 0.000 2.072 59 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 59 E C 2.291 178.790 176.600 -0.169 0.000 0.985 59 E CA 0.885 57.150 56.400 -0.226 0.000 0.801 59 E CB -0.281 29.352 29.700 -0.111 0.000 0.750 59 E HN 0.430 nan 8.360 nan 0.000 0.452 60 A N 0.468 123.232 122.820 -0.094 0.000 1.940 60 A HA -0.176 4.143 4.320 -0.000 0.000 0.219 60 A C 2.339 179.855 177.584 -0.114 0.000 1.176 60 A CA 1.768 53.745 52.037 -0.100 0.000 0.631 60 A CB -0.458 18.501 19.000 -0.068 0.000 0.814 60 A HN 0.209 nan 8.150 nan 0.000 0.446 61 S N -0.281 115.364 115.700 -0.090 0.000 2.348 61 S HA -0.161 4.309 4.470 -0.000 0.000 0.221 61 S C 1.981 176.506 174.600 -0.124 0.000 1.033 61 S CA 1.668 59.819 58.200 -0.081 0.000 1.010 61 S CB -0.278 62.925 63.200 0.005 0.000 0.891 61 S HN 0.637 nan 8.310 nan 0.000 0.442 62 K N 1.042 121.321 120.400 -0.202 0.000 2.020 62 K HA -0.116 4.204 4.320 -0.000 0.000 0.212 62 K C 2.177 178.685 176.600 -0.154 0.000 1.050 62 K CA 1.207 57.367 56.287 -0.213 0.000 0.929 62 K CB -0.120 32.177 32.500 -0.338 0.000 0.714 62 K HN 0.086 nan 8.250 nan 0.000 0.443 63 K N 0.339 120.647 120.400 -0.153 0.000 2.097 63 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 63 K C 2.135 178.667 176.600 -0.113 0.000 1.049 63 K CA 1.343 57.556 56.287 -0.123 0.000 0.933 63 K CB -0.369 32.056 32.500 -0.126 0.000 0.717 63 K HN 0.192 nan 8.250 nan 0.000 0.442 64 A N 0.961 123.706 122.820 -0.125 0.000 1.898 64 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 64 A C 2.658 180.178 177.584 -0.106 0.000 1.181 64 A CA 1.587 53.548 52.037 -0.126 0.000 0.620 64 A CB -0.995 17.913 19.000 -0.152 0.000 0.819 64 A HN 0.358 nan 8.150 nan 0.000 0.442 65 c N -0.301 118.241 118.600 -0.098 0.000 2.429 65 c HA -0.105 4.465 4.570 -0.000 0.000 0.277 65 c C 2.386 176.432 174.090 -0.073 0.000 1.262 65 c CA 1.096 57.377 56.329 -0.080 0.000 1.733 65 c CB -1.194 41.275 42.510 -0.068 0.000 2.010 65 c HN 0.607 nan 8.230 nan 0.000 0.483 66 D N 0.306 120.661 120.400 -0.074 0.000 2.104 66 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 66 D C 2.291 178.558 176.300 -0.056 0.000 0.994 66 D CA 1.311 55.274 54.000 -0.061 0.000 0.830 66 D CB -0.576 40.188 40.800 -0.061 0.000 0.959 66 D HN 0.629 nan 8.370 nan 0.000 0.452 67 Q N -0.172 119.592 119.800 -0.060 0.000 2.119 67 Q HA -0.021 4.319 4.340 -0.000 0.000 0.201 67 Q C 2.474 178.433 176.000 -0.067 0.000 0.972 67 Q CA 0.521 56.295 55.803 -0.048 0.000 0.847 67 Q CB -0.031 28.682 28.738 -0.042 0.000 0.903 67 Q HN 0.328 nan 8.270 nan 0.000 0.433 68 L N 0.087 121.258 121.223 -0.087 0.000 2.275 68 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 68 L C 2.522 179.331 176.870 -0.102 0.000 1.119 68 L CA 0.563 55.334 54.840 -0.115 0.000 0.790 68 L CB -0.227 41.763 42.059 -0.115 0.000 0.919 68 L HN 0.169 nan 8.230 nan 0.000 0.443 69 S N 0.012 115.667 115.700 -0.075 0.000 2.362 69 S HA -0.056 4.414 4.470 -0.000 0.000 0.221 69 S C 1.983 176.550 174.600 -0.055 0.000 1.032 69 S CA 0.633 58.797 58.200 -0.059 0.000 0.973 69 S CB -0.074 63.097 63.200 -0.048 0.000 0.849 69 S HN 0.300 nan 8.310 nan 0.000 0.465 70 L N 0.849 122.042 121.223 -0.050 0.000 2.129 70 L HA 0.021 4.361 4.340 -0.000 0.000 0.212 70 L C 1.220 178.056 176.870 -0.057 0.000 1.087 70 L CA 0.864 55.678 54.840 -0.043 0.000 0.757 70 L CB -1.028 41.014 42.059 -0.029 0.000 0.896 70 L HN 0.641 nan 8.230 nan 0.000 0.434 71 G N -0.061 108.689 108.800 -0.084 0.000 3.421 71 G HA2 0.054 4.014 3.960 -0.000 0.000 0.686 71 G HA3 0.054 4.014 3.960 -0.000 0.000 0.686 71 G C -0.841 173.983 174.900 -0.127 0.000 1.056 71 G CA -0.380 44.643 45.100 -0.129 0.000 0.891 71 G HN 0.331 nan 8.290 nan 0.000 0.514 72 V N -0.427 119.366 119.914 -0.202 0.000 3.087 72 V HA 0.948 5.068 4.120 -0.000 0.000 0.306 72 V C 0.802 176.746 176.094 -0.250 0.000 1.187 72 V CA -0.155 62.082 62.300 -0.106 0.000 0.999 72 V CB 1.316 33.153 31.823 0.022 0.000 1.049 72 V HN 2.337 nan 8.190 nan 0.000 0.431 73 A N 1.727 124.552 122.820 0.009 0.000 2.132 73 A HA 0.893 5.213 4.320 -0.000 0.000 0.213 73 A C 1.054 178.868 177.584 0.383 0.000 1.154 73 A CA 0.863 52.957 52.037 0.095 0.000 0.753 73 A CB -0.202 19.009 19.000 0.351 0.000 0.826 73 A HN 2.461 nan 8.150 nan 0.000 0.469 74 A N -0.987 122.017 122.820 0.308 0.000 2.599 74 A HA 0.601 4.921 4.320 -0.000 0.000 0.294 74 A C -1.326 176.295 177.584 0.061 0.000 1.055 74 A CA -0.448 51.657 52.037 0.115 0.000 0.683 74 A CB 0.424 19.364 19.000 -0.101 0.000 1.278 74 A HN 0.190 nan 8.150 nan 0.000 0.412 75 I N 1.599 122.139 120.570 -0.049 0.000 2.355 75 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 75 I C -0.887 175.176 176.117 -0.089 0.000 0.999 75 I CA -0.245 61.055 61.300 0.000 0.000 1.163 75 I CB 1.138 39.122 38.000 -0.027 0.000 1.316 75 I HN 0.619 nan 8.210 nan 0.000 0.454 76 F N 5.277 125.153 119.950 -0.124 0.000 2.662 76 F HA 0.212 4.739 4.527 -0.000 0.000 0.365 76 F C 1.646 177.299 175.800 -0.246 0.000 1.222 76 F CA -0.328 57.564 58.000 -0.180 0.000 1.315 76 F CB -0.336 38.546 39.000 -0.197 0.000 1.711 76 F HN 0.526 nan 8.300 nan 0.000 0.651 77 G N 2.388 111.226 108.800 0.063 0.000 2.785 77 G HA2 0.095 4.055 3.960 -0.000 0.000 0.256 77 G HA3 0.095 4.055 3.960 -0.000 0.000 0.256 77 G C -2.210 172.680 174.900 -0.017 0.000 1.248 77 G CA -0.873 44.310 45.100 0.137 0.000 0.914 77 G HN 0.212 nan 8.290 nan 0.000 0.580 78 P HA 0.190 nan 4.420 nan 0.000 0.275 78 P C 0.478 177.793 177.300 0.025 0.000 1.266 78 P CA -0.270 62.797 63.100 -0.055 0.000 0.793 78 P CB 1.267 32.935 31.700 -0.054 0.000 1.074 79 S N -1.528 114.225 115.700 0.088 0.000 2.404 79 S HA 0.014 4.484 4.470 -0.000 0.000 0.223 79 S C 0.487 175.108 174.600 0.035 0.000 1.040 79 S CA 0.765 59.018 58.200 0.089 0.000 0.957 79 S CB -0.722 62.588 63.200 0.184 0.000 0.826 79 S HN 0.581 nan 8.310 nan 0.000 0.491 80 H N 0.814 119.885 119.070 0.000 0.000 2.525 80 H HA 0.375 4.931 4.556 -0.000 0.000 0.339 80 H C 1.321 176.670 175.328 0.035 0.000 1.109 80 H CA 0.071 56.141 56.048 0.036 0.000 1.352 80 H CB 0.944 30.738 29.762 0.053 0.000 1.461 80 H HN 0.069 nan 8.280 nan 0.000 0.533 81 S N 1.874 117.632 115.700 0.096 0.000 2.412 81 S HA -0.298 4.172 4.470 -0.000 0.000 0.246 81 S C 2.248 176.870 174.600 0.036 0.000 1.073 81 S CA 2.585 60.794 58.200 0.015 0.000 1.186 81 S CB -0.529 62.682 63.200 0.019 0.000 1.084 81 S HN 0.814 nan 8.310 nan 0.000 0.434 82 S N 0.221 115.983 115.700 0.103 0.000 2.368 82 S HA -0.000 4.470 4.470 -0.000 0.000 0.224 82 S C 2.109 176.742 174.600 0.055 0.000 1.029 82 S CA 1.409 59.653 58.200 0.074 0.000 0.988 82 S CB -0.879 62.385 63.200 0.106 0.000 0.838 82 S HN 0.519 nan 8.310 nan 0.000 0.462 83 S N 2.171 117.917 115.700 0.077 0.000 2.387 83 S HA 0.208 4.678 4.470 -0.000 0.000 0.226 83 S C 2.282 176.879 174.600 -0.005 0.000 1.026 83 S CA 0.862 59.080 58.200 0.031 0.000 0.972 83 S CB -0.662 62.553 63.200 0.025 0.000 0.814 83 S HN 0.752 nan 8.310 nan 0.000 0.477 84 A N 2.420 125.249 122.820 0.016 0.000 1.930 84 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 84 A C 1.877 179.453 177.584 -0.012 0.000 1.175 84 A CA 1.229 53.287 52.037 0.035 0.000 0.627 84 A CB -0.509 18.497 19.000 0.010 0.000 0.815 84 A HN 0.399 nan 8.150 nan 0.000 0.443 85 N N 0.284 118.947 118.700 -0.062 0.000 2.309 85 N HA -0.028 4.712 4.740 -0.000 0.000 0.182 85 N C 1.721 177.174 175.510 -0.095 0.000 1.018 85 N CA 1.298 54.288 53.050 -0.100 0.000 0.876 85 N CB -0.328 38.105 38.487 -0.091 0.000 0.972 85 N HN 0.489 nan 8.380 nan 0.000 0.434 86 A N 0.149 122.923 122.820 -0.078 0.000 1.903 86 A HA 0.041 4.361 4.320 -0.000 0.000 0.213 86 A C 2.332 179.835 177.584 -0.135 0.000 1.185 86 A CA 0.655 52.647 52.037 -0.075 0.000 0.628 86 A CB -0.436 18.544 19.000 -0.033 0.000 0.830 86 A HN 0.072 nan 8.150 nan 0.000 0.446 87 V N 0.436 120.227 119.914 -0.205 0.000 2.626 87 V HA -0.242 3.878 4.120 -0.000 0.000 0.252 87 V C 2.604 178.389 176.094 -0.515 0.000 1.067 87 V CA 2.074 64.157 62.300 -0.362 0.000 1.081 87 V CB -0.612 30.943 31.823 -0.446 0.000 0.686 87 V HN 0.792 nan 8.190 nan 0.000 0.468 88 Q N -0.588 118.969 119.800 -0.406 0.000 2.187 88 Q HA -0.158 4.182 4.340 -0.000 0.000 0.199 88 Q C 2.378 178.317 176.000 -0.102 0.000 0.957 88 Q CA 1.714 57.389 55.803 -0.213 0.000 0.857 88 Q CB -0.072 28.628 28.738 -0.064 0.000 0.929 88 Q HN 0.554 nan 8.270 nan 0.000 0.453 89 S N -0.087 115.547 115.700 -0.109 0.000 2.387 89 S HA -0.022 4.448 4.470 -0.000 0.000 0.226 89 S C 1.834 176.390 174.600 -0.072 0.000 1.026 89 S CA 0.591 58.753 58.200 -0.063 0.000 0.972 89 S CB -0.126 63.038 63.200 -0.059 0.000 0.814 89 S HN 0.432 nan 8.310 nan 0.000 0.477 90 I N 0.784 121.290 120.570 -0.106 0.000 2.113 90 I HA -0.220 3.950 4.170 -0.000 0.000 0.238 90 I C 2.446 178.490 176.117 -0.122 0.000 1.070 90 I CA 0.985 62.221 61.300 -0.107 0.000 1.332 90 I CB -0.531 37.395 38.000 -0.122 0.000 1.044 90 I HN 0.364 nan 8.210 nan 0.000 0.402 91 C N 0.582 119.793 119.300 -0.149 0.000 2.403 91 C HA -0.209 4.251 4.460 -0.000 0.000 0.279 91 C C 2.605 177.510 174.990 -0.143 0.000 1.269 91 C CA 1.724 60.668 59.018 -0.124 0.000 1.774 91 C CB -1.699 25.991 27.740 -0.084 0.000 1.993 91 C HN 0.581 nan 8.230 nan 0.000 0.496 92 N N 0.592 119.250 118.700 -0.069 0.000 2.250 92 N HA -0.019 4.721 4.740 -0.000 0.000 0.181 92 N C 1.701 177.111 175.510 -0.166 0.000 1.017 92 N CA 1.332 54.358 53.050 -0.041 0.000 0.866 92 N CB -0.208 38.352 38.487 0.121 0.000 0.985 92 N HN 0.387 nan 8.380 nan 0.000 0.429 93 A N -0.289 122.463 122.820 -0.115 0.000 1.969 93 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 93 A C 1.418 178.926 177.584 -0.127 0.000 1.169 93 A CA 0.980 52.958 52.037 -0.099 0.000 0.635 93 A CB -0.287 18.672 19.000 -0.070 0.000 0.810 93 A HN 0.295 nan 8.150 nan 0.000 0.445 94 L N -0.864 120.261 121.223 -0.164 0.000 2.667 94 L HA 0.318 4.658 4.340 -0.000 0.000 0.232 94 L C 1.489 178.233 176.870 -0.211 0.000 1.138 94 L CA 0.674 55.435 54.840 -0.131 0.000 0.921 94 L CB -0.428 41.576 42.059 -0.091 0.000 1.180 94 L HN 0.500 nan 8.230 nan 0.000 0.487 95 G N 0.338 108.789 108.800 -0.582 0.000 2.341 95 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.292 95 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.292 95 G C 0.129 174.817 174.900 -0.354 0.000 1.021 95 G CA 0.474 44.833 45.100 -1.236 0.000 0.905 95 G HN 0.163 nan 8.290 nan 0.000 0.508 96 V N 0.789 120.622 119.914 -0.134 0.000 2.435 96 V HA 0.434 4.554 4.120 -0.000 0.000 0.290 96 V C -1.672 174.586 176.094 0.275 0.000 1.030 96 V CA -1.935 60.489 62.300 0.208 0.000 0.881 96 V CB 1.970 33.786 31.823 -0.012 0.000 0.983 96 V HN 0.111 nan 8.190 nan 0.000 0.445 97 P HA 0.054 nan 4.420 nan 0.000 0.264 97 P C -0.601 176.758 177.300 0.098 0.000 1.193 97 P CA 0.298 63.540 63.100 0.237 0.000 0.763 97 P CB 0.093 31.801 31.700 0.013 0.000 0.810 98 H N 4.670 123.729 119.070 -0.019 0.000 2.556 98 H HA 0.283 4.839 4.556 -0.000 0.000 0.310 98 H C -0.623 174.594 175.328 -0.185 0.000 1.057 98 H CA -0.868 55.114 56.048 -0.110 0.000 1.264 98 H CB 0.616 30.357 29.762 -0.035 0.000 1.404 98 H HN 0.200 nan 8.280 nan 0.000 0.462 99 I N 5.501 125.782 120.570 -0.482 0.000 2.297 99 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 99 I C 0.145 175.992 176.117 -0.450 0.000 1.033 99 I CA -0.364 60.614 61.300 -0.537 0.000 1.253 99 I CB 0.951 38.458 38.000 -0.821 0.000 1.396 99 I HN 0.631 nan 8.210 nan 0.000 0.476 100 Q N 3.493 123.077 119.800 -0.361 0.000 2.215 100 Q HA 0.519 4.859 4.340 -0.000 0.000 0.256 100 Q C 0.612 176.592 176.000 -0.032 0.000 0.972 100 Q CA -0.458 55.194 55.803 -0.250 0.000 0.889 100 Q CB 1.912 30.482 28.738 -0.279 0.000 1.281 100 Q HN 0.738 nan 8.270 nan 0.000 0.456 101 T N -2.419 112.150 114.554 0.025 0.000 3.058 101 T HA 0.369 4.719 4.350 -0.000 0.000 0.278 101 T C 0.047 174.841 174.700 0.157 0.000 0.974 101 T CA -0.354 61.826 62.100 0.134 0.000 0.893 101 T CB 0.438 69.408 68.868 0.169 0.000 1.138 101 T HN 0.300 nan 8.240 nan 0.000 0.529 102 R N -0.044 120.467 120.500 0.018 0.000 2.725 102 R HA 0.567 4.907 4.340 -0.000 0.000 0.277 102 R C -2.017 174.119 176.300 -0.274 0.000 0.987 102 R CA -0.944 55.059 56.100 -0.160 0.000 0.901 102 R CB 1.156 31.365 30.300 -0.152 0.000 1.207 102 R HN 0.368 nan 8.270 nan 0.000 0.463 103 W N 4.970 125.778 121.300 -0.820 0.000 2.181 103 W HA 0.294 4.954 4.660 0.000 0.000 0.335 103 W C -0.496 175.753 176.519 -0.449 0.000 1.310 103 W CA 0.448 57.383 57.345 -0.683 0.000 1.226 103 W CB 0.566 29.326 29.460 -1.165 0.000 1.155 103 W HN 0.593 nan 8.180 nan 0.000 0.565 104 K N 3.996 123.637 120.400 -1.264 0.000 2.512 104 K HA 0.264 4.584 4.320 -0.000 0.000 0.263 104 K C -1.147 174.414 176.600 -1.733 0.000 0.966 104 K CA -1.056 54.511 56.287 -1.200 0.000 0.851 104 K CB 1.396 33.561 32.500 -0.559 0.000 1.395 104 K HN 0.582 nan 8.250 nan 0.000 0.440 105 H N 2.195 120.501 119.070 -1.274 0.000 2.975 105 H HA 0.004 4.560 4.556 -0.000 0.000 0.303 105 H C -0.622 174.449 175.328 -0.428 0.000 1.023 105 H CA 0.010 55.607 56.048 -0.751 0.000 1.473 105 H CB 0.909 30.560 29.762 -0.185 0.000 1.498 105 H HN 0.368 nan 8.280 nan 0.000 0.549 106 Q N 4.920 124.347 119.800 -0.622 0.000 2.307 106 Q HA 0.130 4.470 4.340 -0.000 0.000 0.259 106 Q C -0.286 175.425 176.000 -0.481 0.000 0.998 106 Q CA -0.411 55.138 55.803 -0.425 0.000 0.923 106 Q CB 1.371 29.981 28.738 -0.213 0.000 1.196 106 Q HN 0.431 nan 8.270 nan 0.000 0.416 107 V N 2.274 122.007 119.914 -0.302 0.000 2.530 107 V HA 0.052 4.171 4.120 -0.000 0.000 0.282 107 V C 1.393 177.427 176.094 -0.101 0.000 1.048 107 V CA -0.073 62.114 62.300 -0.187 0.000 0.997 107 V CB 1.204 32.968 31.823 -0.099 0.000 0.987 107 V HN 0.791 nan 8.190 nan 0.000 0.477 108 S N 2.689 118.351 115.700 -0.065 0.000 2.348 108 S HA -0.149 4.321 4.470 -0.000 0.000 0.221 108 S C 1.155 175.749 174.600 -0.010 0.000 1.033 108 S CA 1.390 59.575 58.200 -0.025 0.000 1.010 108 S CB -0.234 62.963 63.200 -0.005 0.000 0.891 108 S HN 0.893 nan 8.310 nan 0.000 0.442 109 D N 1.787 122.182 120.400 -0.008 0.000 2.332 109 D HA 0.073 4.713 4.640 -0.000 0.000 0.244 109 D C 0.172 176.472 176.300 0.000 0.000 1.136 109 D CA 0.145 54.145 54.000 -0.001 0.000 0.884 109 D CB -0.543 40.258 40.800 0.002 0.000 0.906 109 D HN 0.287 nan 8.370 nan 0.000 0.520 110 N N 1.220 119.918 118.700 -0.003 0.000 2.434 110 N HA 0.030 4.770 4.740 -0.000 0.000 0.272 110 N C 0.452 175.983 175.510 0.036 0.000 1.040 110 N CA -0.273 52.781 53.050 0.006 0.000 0.956 110 N CB 1.042 39.519 38.487 -0.016 0.000 1.108 110 N HN -0.331 nan 8.380 nan 0.000 0.481 111 K N 1.298 121.723 120.400 0.042 0.000 2.374 111 K HA 0.185 4.505 4.320 -0.000 0.000 0.196 111 K C -0.690 175.965 176.600 0.092 0.000 1.023 111 K CA -0.140 56.179 56.287 0.053 0.000 1.103 111 K CB -0.024 32.498 32.500 0.037 0.000 0.848 111 K HN 0.559 nan 8.250 nan 0.000 0.528 112 D N 0.050 120.533 120.400 0.140 0.000 2.525 112 D HA -0.048 4.592 4.640 -0.000 0.000 0.235 112 D C 0.845 177.293 176.300 0.247 0.000 1.137 112 D CA 0.541 54.680 54.000 0.232 0.000 0.868 112 D CB 1.134 42.090 40.800 0.260 0.000 1.180 112 D HN 0.185 nan 8.370 nan 0.000 0.465 113 S N 0.762 116.572 115.700 0.184 0.000 2.679 113 S HA 0.088 4.558 4.470 -0.000 0.000 0.258 113 S C 0.601 175.065 174.600 -0.227 0.000 1.068 113 S CA -0.506 57.636 58.200 -0.096 0.000 1.115 113 S CB -0.049 63.072 63.200 -0.131 0.000 1.078 113 S HN 0.227 nan 8.310 nan 0.000 0.603 114 F N 4.100 124.070 119.950 0.033 0.000 2.833 114 F HA 0.460 4.987 4.527 -0.000 0.000 0.327 114 F C -0.092 175.776 175.800 0.112 0.000 1.184 114 F CA -0.947 57.076 58.000 0.038 0.000 1.328 114 F CB -0.494 38.559 39.000 0.089 0.000 1.440 114 F HN 0.411 nan 8.300 nan 0.000 0.569 115 Y N -1.592 118.683 120.300 -0.042 0.000 2.558 115 Y HA 0.684 5.234 4.550 -0.000 0.000 0.333 115 Y C -1.531 174.220 175.900 -0.249 0.000 1.125 115 Y CA -2.391 55.637 58.100 -0.120 0.000 1.039 115 Y CB 0.664 39.086 38.460 -0.063 0.000 1.331 115 Y HN -0.118 nan 8.280 nan 0.000 0.456 116 V N -0.476 119.287 119.914 -0.251 0.000 3.074 116 V HA 0.896 5.016 4.120 -0.000 0.000 0.314 116 V C -0.751 175.253 176.094 -0.150 0.000 1.117 116 V CA -0.649 61.407 62.300 -0.407 0.000 1.014 116 V CB 1.569 32.822 31.823 -0.949 0.000 1.057 116 V HN 1.024 nan 8.190 nan 0.000 0.438 117 S N 0.964 116.650 115.700 -0.023 0.000 2.647 117 S HA 0.626 5.096 4.470 -0.000 0.000 0.300 117 S C 0.012 174.774 174.600 0.269 0.000 1.129 117 S CA -0.577 57.684 58.200 0.103 0.000 1.029 117 S CB 1.346 64.616 63.200 0.116 0.000 1.007 117 S HN 0.763 nan 8.310 nan 0.000 0.484 118 L N 4.338 125.719 121.223 0.263 0.000 2.599 118 L HA 0.299 4.639 4.340 -0.000 0.000 0.230 118 L C 0.257 177.232 176.870 0.175 0.000 1.141 118 L CA 0.355 55.366 54.840 0.285 0.000 0.877 118 L CB -0.323 41.886 42.059 0.249 0.000 1.009 118 L HN 0.728 nan 8.230 nan 0.000 0.447 119 Y N 1.764 122.107 120.300 0.073 0.000 2.335 119 Y HA 0.241 4.791 4.550 -0.000 0.000 0.331 119 Y C -1.984 173.899 175.900 -0.029 0.000 1.094 119 Y CA -3.015 55.097 58.100 0.020 0.000 1.253 119 Y CB 0.556 39.051 38.460 0.058 0.000 1.203 119 Y HN -0.087 nan 8.280 nan 0.000 0.508 120 P HA -0.040 nan 4.420 nan 0.000 0.261 120 P C -0.877 176.335 177.300 -0.147 0.000 1.203 120 P CA 0.233 62.864 63.100 -0.782 0.000 0.767 120 P CB 0.311 31.119 31.700 -1.486 0.000 0.785 121 D N 2.337 122.866 120.400 0.216 0.000 2.449 121 D HA -0.062 4.578 4.640 -0.000 0.000 0.236 121 D C 0.827 177.387 176.300 0.432 0.000 1.149 121 D CA 0.138 54.376 54.000 0.395 0.000 0.878 121 D CB 0.272 41.297 40.800 0.376 0.000 1.198 121 D HN 0.157 nan 8.370 nan 0.000 0.446 122 F N 1.427 121.479 119.950 0.171 0.000 2.126 122 F HA -0.203 4.324 4.527 0.000 0.000 0.299 122 F C 2.725 178.543 175.800 0.029 0.000 1.096 122 F CA 1.426 59.397 58.000 -0.050 0.000 1.255 122 F CB -1.381 37.421 39.000 -0.331 0.000 0.997 122 F HN 0.504 nan 8.300 nan 0.000 0.479 123 S N -0.797 115.091 115.700 0.315 0.000 2.374 123 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 123 S C 2.163 176.857 174.600 0.157 0.000 1.037 123 S CA 1.698 60.019 58.200 0.202 0.000 1.024 123 S CB -0.983 62.340 63.200 0.204 0.000 0.861 123 S HN 0.293 nan 8.310 nan 0.000 0.456 124 S N 1.924 117.757 115.700 0.223 0.000 2.406 124 S HA 0.217 4.687 4.470 -0.000 0.000 0.228 124 S C 1.823 176.419 174.600 -0.007 0.000 1.020 124 S CA 0.971 59.303 58.200 0.219 0.000 0.965 124 S CB -0.480 62.915 63.200 0.325 0.000 0.798 124 S HN 0.414 nan 8.310 nan 0.000 0.488 125 L N 0.713 121.944 121.223 0.013 0.000 2.044 125 L HA -0.055 4.284 4.340 -0.000 0.000 0.205 125 L C 2.715 179.386 176.870 -0.332 0.000 1.075 125 L CA 0.877 55.571 54.840 -0.243 0.000 0.747 125 L CB -0.677 41.314 42.059 -0.113 0.000 0.903 125 L HN 0.285 nan 8.230 nan 0.000 0.435 126 S N -0.274 115.309 115.700 -0.195 0.000 2.372 126 S HA -0.292 4.178 4.470 -0.000 0.000 0.227 126 S C 2.219 176.728 174.600 -0.151 0.000 1.044 126 S CA 1.680 59.780 58.200 -0.167 0.000 1.050 126 S CB -0.230 62.913 63.200 -0.096 0.000 0.901 126 S HN 0.279 nan 8.310 nan 0.000 0.447 127 R N 0.268 120.699 120.500 -0.116 0.000 2.092 127 R HA -0.017 4.322 4.340 -0.000 0.000 0.231 127 R C 2.341 178.532 176.300 -0.181 0.000 1.119 127 R CA 1.307 57.384 56.100 -0.038 0.000 0.970 127 R CB -0.563 29.819 30.300 0.136 0.000 0.864 127 R HN 0.453 nan 8.270 nan 0.000 0.440 128 A N 1.026 123.446 122.820 -0.665 0.000 2.014 128 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 128 A C 1.987 179.234 177.584 -0.561 0.000 1.163 128 A CA 0.723 52.011 52.037 -1.248 0.000 0.652 128 A CB -0.237 17.093 19.000 -2.783 0.000 0.808 128 A HN 0.184 nan 8.150 nan 0.000 0.449 129 I N -0.554 119.802 120.570 -0.356 0.000 2.163 129 I HA -0.185 3.984 4.170 -0.000 0.000 0.240 129 I C 2.406 178.485 176.117 -0.064 0.000 1.081 129 I CA 1.180 62.442 61.300 -0.063 0.000 1.353 129 I CB -1.320 36.645 38.000 -0.058 0.000 1.054 129 I HN 0.379 nan 8.210 nan 0.000 0.407 130 L N 1.238 122.423 121.223 -0.064 0.000 2.079 130 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 130 L C 1.959 178.816 176.870 -0.021 0.000 1.081 130 L CA 1.955 56.791 54.840 -0.006 0.000 0.752 130 L CB -0.873 41.223 42.059 0.062 0.000 0.896 130 L HN 0.153 nan 8.230 nan 0.000 0.433 131 D N -0.823 119.570 120.400 -0.013 0.000 2.144 131 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 131 D C 2.115 178.377 176.300 -0.062 0.000 0.984 131 D CA 1.433 55.446 54.000 0.021 0.000 0.834 131 D CB -0.156 40.750 40.800 0.178 0.000 0.955 131 D HN 0.337 nan 8.370 nan 0.000 0.465 132 L N 0.158 121.310 121.223 -0.118 0.000 2.005 132 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 132 L C 2.248 178.833 176.870 -0.475 0.000 1.072 132 L CA 1.159 55.815 54.840 -0.307 0.000 0.744 132 L CB -0.538 41.366 42.059 -0.259 0.000 0.895 132 L HN -0.123 nan 8.230 nan 0.000 0.433 133 V N -0.186 119.491 119.914 -0.393 0.000 2.278 133 V HA -0.416 3.704 4.120 -0.000 0.000 0.251 133 V C 2.598 178.485 176.094 -0.345 0.000 1.062 133 V CA 2.358 64.361 62.300 -0.495 0.000 1.038 133 V CB -0.641 31.053 31.823 -0.216 0.000 0.646 133 V HN 0.600 nan 8.190 nan 0.000 0.447 134 Q N -1.726 117.956 119.800 -0.198 0.000 2.224 134 Q HA -0.166 4.174 4.340 -0.000 0.000 0.203 134 Q C 2.046 177.966 176.000 -0.133 0.000 0.970 134 Q CA 1.663 57.375 55.803 -0.153 0.000 0.865 134 Q CB -0.155 28.477 28.738 -0.177 0.000 0.922 134 Q HN 0.764 nan 8.270 nan 0.000 0.445 135 F N -0.477 119.281 119.950 -0.321 0.000 2.259 135 F HA -0.103 4.424 4.527 0.000 0.000 0.298 135 F C 1.076 176.732 175.800 -0.240 0.000 1.088 135 F CA 0.794 58.611 58.000 -0.305 0.000 1.358 135 F CB 0.131 38.889 39.000 -0.404 0.000 1.040 135 F HN -0.055 nan 8.300 nan 0.000 0.505 136 F N 1.387 121.147 119.950 -0.318 0.000 2.802 136 F HA 0.156 4.683 4.527 -0.000 0.000 0.300 136 F C 1.180 176.851 175.800 -0.216 0.000 1.168 136 F CA -0.021 57.748 58.000 -0.386 0.000 1.433 136 F CB -1.111 37.493 39.000 -0.661 0.000 1.115 136 F HN -0.046 nan 8.300 nan 0.000 0.582 137 K N -1.682 118.681 120.400 -0.061 0.000 3.160 137 K HA -0.230 4.090 4.320 -0.000 0.000 0.280 137 K C -0.809 175.876 176.600 0.143 0.000 1.154 137 K CA 0.248 56.539 56.287 0.006 0.000 0.822 137 K CB -1.560 30.932 32.500 -0.014 0.000 1.239 137 K HN 0.160 nan 8.250 nan 0.000 0.489 138 W N 1.669 122.897 121.300 -0.120 0.000 2.210 138 W HA 0.068 4.728 4.660 -0.000 0.000 0.330 138 W C 1.285 177.731 176.519 -0.122 0.000 1.334 138 W CA -0.148 57.063 57.345 -0.223 0.000 1.227 138 W CB 0.118 29.414 29.460 -0.272 0.000 1.178 138 W HN 0.019 nan 8.180 nan 0.000 0.560 139 K N 0.648 121.102 120.400 0.090 0.000 2.380 139 K HA 0.140 4.459 4.320 -0.000 0.000 0.198 139 K C 0.268 176.899 176.600 0.051 0.000 1.070 139 K CA 0.366 56.694 56.287 0.068 0.000 1.040 139 K CB 0.711 33.236 32.500 0.041 0.000 0.903 139 K HN 0.186 nan 8.250 nan 0.000 0.549 140 T N 0.849 115.412 114.554 0.015 0.000 2.881 140 T HA 0.444 4.794 4.350 -0.000 0.000 0.290 140 T C -1.814 172.871 174.700 -0.024 0.000 1.000 140 T CA -0.534 61.565 62.100 -0.001 0.000 0.978 140 T CB 2.166 71.025 68.868 -0.015 0.000 0.997 140 T HN -0.130 nan 8.240 nan 0.000 0.443 141 V N 3.200 123.123 119.914 0.016 0.000 2.924 141 V HA 0.613 4.733 4.120 -0.000 0.000 0.300 141 V C -1.106 174.992 176.094 0.007 0.000 1.227 141 V CA -0.401 61.916 62.300 0.029 0.000 0.954 141 V CB 2.608 34.565 31.823 0.224 0.000 1.055 141 V HN 0.888 nan 8.190 nan 0.000 0.429 142 T N 5.813 120.345 114.554 -0.038 0.000 2.753 142 T HA 0.485 4.835 4.350 -0.000 0.000 0.297 142 T C -0.395 174.273 174.700 -0.053 0.000 0.981 142 T CA -0.172 61.899 62.100 -0.049 0.000 0.956 142 T CB 1.113 69.929 68.868 -0.087 0.000 0.936 142 T HN 0.571 nan 8.240 nan 0.000 0.463 143 V N 5.190 125.102 119.914 -0.004 0.000 2.408 143 V HA 0.275 4.395 4.120 -0.000 0.000 0.267 143 V C 0.166 176.283 176.094 0.039 0.000 1.047 143 V CA -0.517 61.792 62.300 0.016 0.000 0.937 143 V CB 1.103 32.962 31.823 0.061 0.000 0.999 143 V HN 0.632 nan 8.190 nan 0.000 0.472 144 V N 7.120 127.030 119.914 -0.005 0.000 2.357 144 V HA 0.468 4.588 4.120 -0.000 0.000 0.284 144 V C -0.465 175.743 176.094 0.189 0.000 1.018 144 V CA -0.680 61.656 62.300 0.060 0.000 0.841 144 V CB 0.969 32.831 31.823 0.064 0.000 0.991 144 V HN 0.837 nan 8.190 nan 0.000 0.437 145 Y N 2.031 122.382 120.300 0.085 0.000 2.549 145 Y HA 0.748 5.298 4.550 -0.000 0.000 0.339 145 Y C 0.721 176.675 175.900 0.090 0.000 1.053 145 Y CA -1.212 56.937 58.100 0.082 0.000 1.105 145 Y CB 1.122 39.603 38.460 0.035 0.000 1.258 145 Y HN 0.560 nan 8.280 nan 0.000 0.478 146 D N 0.230 120.760 120.400 0.217 0.000 2.278 146 D HA -0.030 4.610 4.640 -0.000 0.000 0.228 146 D C -0.261 176.151 176.300 0.187 0.000 1.020 146 D CA 1.153 55.225 54.000 0.119 0.000 0.922 146 D CB -0.591 40.285 40.800 0.128 0.000 1.051 146 D HN 0.716 nan 8.370 nan 0.000 0.452 147 D N -0.922 119.652 120.400 0.290 0.000 2.419 147 D HA 0.198 4.838 4.640 -0.000 0.000 0.234 147 D C 0.624 177.095 176.300 0.284 0.000 1.014 147 D CA -0.563 53.598 54.000 0.267 0.000 0.919 147 D CB 2.296 43.201 40.800 0.175 0.000 1.366 147 D HN -0.032 nan 8.370 nan 0.000 0.490 148 S N 0.444 116.270 115.700 0.210 0.000 2.457 148 S HA -0.342 4.128 4.470 -0.000 0.000 0.269 148 S C 1.995 176.591 174.600 -0.007 0.000 1.139 148 S CA 3.157 61.402 58.200 0.075 0.000 1.176 148 S CB -1.142 62.096 63.200 0.064 0.000 1.088 148 S HN 0.854 nan 8.310 nan 0.000 0.443 149 T N -0.193 114.407 114.554 0.076 0.000 2.929 149 T HA 0.021 4.371 4.350 -0.000 0.000 0.271 149 T C 1.863 176.559 174.700 -0.007 0.000 1.085 149 T CA 1.427 63.586 62.100 0.099 0.000 1.125 149 T CB -0.965 68.065 68.868 0.269 0.000 0.874 149 T HN 0.441 nan 8.240 nan 0.000 0.494 150 G N 2.169 110.962 108.800 -0.012 0.000 2.529 150 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 150 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 150 G C 1.473 176.216 174.900 -0.262 0.000 1.177 150 G CA 1.028 46.073 45.100 -0.092 0.000 0.773 150 G HN 0.535 nan 8.290 nan 0.000 0.573 151 L N 0.018 120.991 121.223 -0.416 0.000 2.034 151 L HA -0.201 4.139 4.340 -0.000 0.000 0.217 151 L C 2.923 179.643 176.870 -0.249 0.000 1.077 151 L CA 1.317 55.909 54.840 -0.414 0.000 0.769 151 L CB -0.412 41.388 42.059 -0.431 0.000 0.890 151 L HN 0.263 nan 8.230 nan 0.000 0.435 152 I N -1.014 119.445 120.570 -0.185 0.000 2.394 152 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 152 I C 2.756 178.742 176.117 -0.220 0.000 1.136 152 I CA 0.914 62.154 61.300 -0.099 0.000 1.425 152 I CB -0.367 37.661 38.000 0.048 0.000 1.079 152 I HN 0.248 nan 8.210 nan 0.000 0.425 153 R N 1.293 121.462 120.500 -0.551 0.000 2.189 153 R HA -0.059 4.281 4.340 -0.000 0.000 0.223 153 R C 1.546 177.517 176.300 -0.549 0.000 1.092 153 R CA 1.006 56.452 56.100 -1.090 0.000 0.989 153 R CB 0.121 29.416 30.300 -1.675 0.000 0.876 153 R HN 0.372 nan 8.270 nan 0.000 0.457 154 L N 1.441 122.463 121.223 -0.335 0.000 2.965 154 L HA 0.100 4.440 4.340 -0.000 0.000 0.254 154 L C 1.894 178.687 176.870 -0.129 0.000 1.220 154 L CA -0.189 54.530 54.840 -0.201 0.000 1.023 154 L CB 0.468 42.437 42.059 -0.150 0.000 1.355 154 L HN 0.247 nan 8.230 nan 0.000 0.545 155 Q N -0.240 119.493 119.800 -0.111 0.000 2.084 155 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 155 Q C 1.105 177.082 176.000 -0.037 0.000 0.978 155 Q CA 1.205 56.973 55.803 -0.058 0.000 0.844 155 Q CB -0.147 28.579 28.738 -0.020 0.000 0.898 155 Q HN 0.325 nan 8.270 nan 0.000 0.426 156 E N 1.237 121.419 120.200 -0.030 0.000 2.147 156 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 156 E C 2.038 178.627 176.600 -0.018 0.000 1.005 156 E CA 1.015 57.405 56.400 -0.016 0.000 0.810 156 E CB -0.336 29.362 29.700 -0.003 0.000 0.736 156 E HN 0.452 nan 8.360 nan 0.000 0.460 157 L N 0.227 121.434 121.223 -0.027 0.000 2.095 157 L HA -0.022 4.318 4.340 -0.000 0.000 0.204 157 L C 2.313 179.181 176.870 -0.004 0.000 1.080 157 L CA 0.615 55.452 54.840 -0.005 0.000 0.759 157 L CB -0.038 42.013 42.059 -0.014 0.000 0.914 157 L HN 0.054 nan 8.230 nan 0.000 0.439 158 I N -0.345 120.212 120.570 -0.023 0.000 2.614 158 I HA -0.257 3.913 4.170 -0.000 0.000 0.258 158 I C 1.793 177.896 176.117 -0.022 0.000 1.189 158 I CA 1.172 62.459 61.300 -0.021 0.000 1.462 158 I CB -0.117 37.860 38.000 -0.039 0.000 1.092 158 I HN 0.224 nan 8.210 nan 0.000 0.442 159 K N 0.490 120.871 120.400 -0.032 0.000 2.404 159 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 159 K C 1.958 178.510 176.600 -0.080 0.000 1.023 159 K CA 0.386 56.645 56.287 -0.046 0.000 1.094 159 K CB 0.320 32.794 32.500 -0.043 0.000 0.841 159 K HN 0.184 nan 8.250 nan 0.000 0.523 160 A N 2.292 125.068 122.820 -0.073 0.000 1.930 160 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 160 A C -0.767 176.757 177.584 -0.100 0.000 1.175 160 A CA 0.881 52.839 52.037 -0.131 0.000 0.627 160 A CB -1.110 17.894 19.000 0.007 0.000 0.815 160 A HN 0.086 nan 8.150 nan 0.000 0.443 161 P HA -0.032 nan 4.420 nan 0.000 0.234 161 P C 0.884 178.172 177.300 -0.019 0.000 1.162 161 P CA 1.382 64.482 63.100 0.001 0.000 0.759 161 P CB 0.090 31.796 31.700 0.010 0.000 0.813 162 S N -1.575 114.091 115.700 -0.058 0.000 2.506 162 S HA 0.109 4.579 4.470 -0.000 0.000 0.219 162 S C 1.603 176.157 174.600 -0.077 0.000 1.031 162 S CA -0.055 58.113 58.200 -0.053 0.000 0.911 162 S CB 0.095 63.265 63.200 -0.049 0.000 0.812 162 S HN 0.274 nan 8.310 nan 0.000 0.497 163 R N 0.273 120.676 120.500 -0.163 0.000 2.039 163 R HA 0.270 4.610 4.340 -0.000 0.000 0.218 163 R C 0.296 176.537 176.300 -0.099 0.000 1.220 163 R CA 0.393 56.361 56.100 -0.219 0.000 0.993 163 R CB -0.655 29.365 30.300 -0.466 0.000 0.881 163 R HN 0.206 nan 8.270 nan 0.000 0.450 164 Y N 1.025 121.333 120.300 0.012 0.000 2.314 164 Y HA 0.218 4.768 4.550 -0.000 0.000 0.359 164 Y C 0.380 176.289 175.900 0.015 0.000 1.360 164 Y CA -1.754 56.354 58.100 0.013 0.000 1.697 164 Y CB -0.054 38.415 38.460 0.015 0.000 1.630 164 Y HN 0.013 nan 8.280 nan 0.000 0.583 165 N N 0.480 119.309 118.700 0.214 0.000 3.114 165 N HA 0.289 5.029 4.740 -0.000 0.000 0.289 165 N C -2.164 173.410 175.510 0.106 0.000 1.519 165 N CA -0.035 53.085 53.050 0.116 0.000 1.026 165 N CB -0.737 37.797 38.487 0.079 0.000 1.306 165 N HN 0.401 nan 8.380 nan 0.000 0.495 166 L N 1.839 123.129 121.223 0.112 0.000 2.319 166 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 166 L C 0.490 177.398 176.870 0.064 0.000 1.005 166 L CA -0.410 54.488 54.840 0.096 0.000 0.828 166 L CB 1.407 43.541 42.059 0.125 0.000 1.227 166 L HN 0.151 nan 8.230 nan 0.000 0.415 167 R N 3.334 123.862 120.500 0.047 0.000 2.490 167 R HA 0.758 5.098 4.340 -0.000 0.000 0.278 167 R C -0.992 175.328 176.300 0.032 0.000 1.069 167 R CA -0.662 55.455 56.100 0.030 0.000 1.080 167 R CB 1.046 31.355 30.300 0.016 0.000 1.030 167 R HN 0.451 nan 8.270 nan 0.000 0.491 168 L N -0.952 120.285 121.223 0.025 0.000 2.505 168 L HA 0.528 4.867 4.340 -0.000 0.000 0.259 168 L C -1.495 175.385 176.870 0.016 0.000 0.952 168 L CA -0.914 53.942 54.840 0.026 0.000 0.840 168 L CB 1.840 43.925 42.059 0.043 0.000 1.358 168 L HN 0.432 nan 8.230 nan 0.000 0.409 169 K N 3.940 124.345 120.400 0.008 0.000 2.221 169 K HA 0.771 5.091 4.320 -0.000 0.000 0.258 169 K C -1.171 175.442 176.600 0.023 0.000 0.944 169 K CA -0.566 55.725 56.287 0.007 0.000 0.823 169 K CB 2.490 34.981 32.500 -0.015 0.000 1.113 169 K HN 0.637 nan 8.250 nan 0.000 0.431 170 I N 3.225 123.822 120.570 0.044 0.000 2.389 170 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 170 I C -0.211 175.956 176.117 0.082 0.000 0.999 170 I CA -0.593 60.762 61.300 0.092 0.000 1.129 170 I CB 1.255 39.330 38.000 0.126 0.000 1.288 170 I HN 0.390 nan 8.210 nan 0.000 0.444 171 R N 4.814 125.345 120.500 0.051 0.000 2.854 171 R HA 0.581 4.921 4.340 -0.000 0.000 0.271 171 R C -1.027 175.155 176.300 -0.198 0.000 0.994 171 R CA -0.965 55.116 56.100 -0.032 0.000 0.945 171 R CB 2.475 32.758 30.300 -0.028 0.000 1.194 171 R HN 0.516 nan 8.270 nan 0.000 0.476 172 Q N 1.747 121.367 119.800 -0.299 0.000 2.337 172 Q HA 0.384 4.724 4.340 -0.000 0.000 0.266 172 Q C -0.931 174.911 176.000 -0.262 0.000 1.023 172 Q CA -0.694 54.765 55.803 -0.573 0.000 0.829 172 Q CB 1.654 30.006 28.738 -0.642 0.000 1.306 172 Q HN 0.473 nan 8.270 nan 0.000 0.449 173 L N 4.323 125.420 121.223 -0.210 0.000 2.473 173 L HA 0.315 4.655 4.340 -0.000 0.000 0.268 173 L C -1.928 174.897 176.870 -0.074 0.000 1.215 173 L CA -1.450 53.343 54.840 -0.079 0.000 0.823 173 L CB 0.105 42.146 42.059 -0.029 0.000 1.099 173 L HN 0.608 nan 8.230 nan 0.000 0.483 174 P HA 0.212 nan 4.420 nan 0.000 0.284 174 P C -0.042 177.250 177.300 -0.012 0.000 1.292 174 P CA -0.529 62.555 63.100 -0.026 0.000 0.800 174 P CB 0.688 32.377 31.700 -0.018 0.000 1.188 175 A N -0.486 122.333 122.820 -0.001 0.000 1.884 175 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 175 A C 0.960 178.548 177.584 0.007 0.000 1.197 175 A CA 1.897 53.940 52.037 0.010 0.000 0.637 175 A CB -1.207 17.801 19.000 0.014 0.000 0.827 175 A HN 0.592 nan 8.150 nan 0.000 0.450 176 D N -1.960 118.439 120.400 -0.001 0.000 2.217 176 D HA 0.368 5.008 4.640 -0.000 0.000 0.243 176 D C 1.313 177.604 176.300 -0.016 0.000 1.054 176 D CA 0.453 54.450 54.000 -0.006 0.000 0.838 176 D CB 1.604 42.401 40.800 -0.004 0.000 1.162 176 D HN 0.212 nan 8.370 nan 0.000 0.472 177 T N 0.779 115.317 114.554 -0.026 0.000 2.962 177 T HA -0.109 4.240 4.350 -0.000 0.000 0.270 177 T C 1.399 176.078 174.700 -0.035 0.000 1.088 177 T CA 0.877 62.952 62.100 -0.042 0.000 1.127 177 T CB -0.034 68.795 68.868 -0.065 0.000 0.883 177 T HN 0.369 nan 8.240 nan 0.000 0.493 178 K N 1.112 121.498 120.400 -0.024 0.000 2.362 178 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 178 K C 1.019 177.610 176.600 -0.014 0.000 1.046 178 K CA 1.127 57.403 56.287 -0.018 0.000 0.952 178 K CB -0.020 32.472 32.500 -0.013 0.000 0.753 178 K HN 0.387 nan 8.250 nan 0.000 0.466 179 D N 0.238 120.629 120.400 -0.014 0.000 2.328 179 D HA 0.026 4.666 4.640 -0.000 0.000 0.226 179 D C 0.932 177.226 176.300 -0.011 0.000 1.066 179 D CA 0.224 54.217 54.000 -0.011 0.000 0.861 179 D CB 0.496 41.290 40.800 -0.009 0.000 0.912 179 D HN 0.145 nan 8.370 nan 0.000 0.521 180 A N 0.184 122.995 122.820 -0.015 0.000 2.275 180 A HA 0.038 4.358 4.320 -0.000 0.000 0.212 180 A C 1.933 179.515 177.584 -0.003 0.000 1.201 180 A CA 0.050 52.080 52.037 -0.011 0.000 0.843 180 A CB 0.077 19.062 19.000 -0.024 0.000 0.873 180 A HN -0.010 nan 8.150 nan 0.000 0.492 181 K N 0.354 120.752 120.400 -0.004 0.000 2.025 181 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 181 K C -0.931 175.672 176.600 0.005 0.000 1.049 181 K CA 1.632 57.919 56.287 0.000 0.000 0.933 181 K CB -0.822 31.678 32.500 -0.001 0.000 0.714 181 K HN 0.293 nan 8.250 nan 0.000 0.438 182 P HA -0.191 nan 4.420 nan 0.000 0.216 182 P C 1.278 178.580 177.300 0.003 0.000 1.150 182 P CA 0.968 64.068 63.100 0.001 0.000 0.837 182 P CB 0.090 31.789 31.700 -0.002 0.000 0.786 183 L N -1.237 119.989 121.223 0.006 0.000 2.056 183 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 183 L C 2.130 179.016 176.870 0.026 0.000 1.078 183 L CA 1.732 56.579 54.840 0.012 0.000 0.749 183 L CB -1.192 40.876 42.059 0.015 0.000 0.901 183 L HN -0.139 nan 8.230 nan 0.000 0.433 184 L N -0.505 120.738 121.223 0.034 0.000 2.217 184 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 184 L C 2.600 179.489 176.870 0.032 0.000 1.107 184 L CA 1.230 56.099 54.840 0.049 0.000 0.783 184 L CB -0.488 41.597 42.059 0.044 0.000 0.919 184 L HN 0.327 nan 8.230 nan 0.000 0.442 185 K N 0.451 120.861 120.400 0.018 0.000 2.097 185 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 185 K C 1.885 178.486 176.600 0.002 0.000 1.050 185 K CA 1.266 57.559 56.287 0.011 0.000 0.938 185 K CB 0.107 32.611 32.500 0.006 0.000 0.718 185 K HN 0.307 nan 8.250 nan 0.000 0.442 186 E N 0.215 120.413 120.200 -0.003 0.000 2.077 186 E HA -0.189 4.160 4.350 -0.000 0.000 0.193 186 E C 2.039 178.622 176.600 -0.030 0.000 0.989 186 E CA 1.540 57.931 56.400 -0.016 0.000 0.800 186 E CB -0.055 29.636 29.700 -0.015 0.000 0.746 186 E HN 0.358 nan 8.360 nan 0.000 0.452 187 M N 0.472 120.063 119.600 -0.015 0.000 2.159 187 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 187 M C 2.340 178.607 176.300 -0.055 0.000 1.063 187 M CA 1.267 56.548 55.300 -0.032 0.000 1.110 187 M CB -0.075 32.535 32.600 0.016 0.000 1.374 187 M HN -0.067 nan 8.290 nan 0.000 0.411 188 K N 0.397 120.796 120.400 -0.002 0.000 2.001 188 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 188 K C 2.073 178.635 176.600 -0.065 0.000 1.048 188 K CA 1.261 57.559 56.287 0.018 0.000 0.932 188 K CB 0.029 32.569 32.500 0.067 0.000 0.715 188 K HN 0.267 nan 8.250 nan 0.000 0.437 189 R N -0.584 119.885 120.500 -0.051 0.000 2.105 189 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 189 R C 2.246 178.480 176.300 -0.111 0.000 1.135 189 R CA 1.366 57.427 56.100 -0.065 0.000 0.967 189 R CB -0.428 29.847 30.300 -0.042 0.000 0.861 189 R HN 0.299 nan 8.270 nan 0.000 0.442 190 G N 0.647 109.369 108.800 -0.131 0.000 2.744 190 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.211 190 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.211 190 G C 0.198 174.929 174.900 -0.281 0.000 1.143 190 G CA -0.046 44.957 45.100 -0.162 0.000 0.788 190 G HN 0.250 nan 8.290 nan 0.000 0.534 191 K N -0.429 119.713 120.400 -0.431 0.000 3.129 191 K HA -0.161 4.159 4.320 -0.000 0.000 0.273 191 K C -0.317 175.647 176.600 -1.060 0.000 1.123 191 K CA 0.669 56.416 56.287 -0.900 0.000 0.800 191 K CB -1.201 30.964 32.500 -0.559 0.000 1.238 191 K HN 0.508 nan 8.250 nan 0.000 0.492 192 E N 0.356 120.158 120.200 -0.663 0.000 1.802 192 E HA 0.044 4.394 4.350 -0.000 0.000 0.265 192 E C 0.253 176.580 176.600 -0.455 0.000 1.168 192 E CA -0.318 55.816 56.400 -0.443 0.000 1.033 192 E CB 0.064 29.634 29.700 -0.216 0.000 1.095 192 E HN 0.179 nan 8.360 nan 0.000 0.436 193 F N 0.248 119.941 119.950 -0.428 0.000 2.615 193 F HA 0.001 4.528 4.527 -0.001 0.000 0.297 193 F C 0.925 176.250 175.800 -0.792 0.000 1.124 193 F CA 0.371 57.931 58.000 -0.733 0.000 1.451 193 F CB 0.150 38.589 39.000 -0.934 0.000 1.103 193 F HN 0.351 nan 8.300 nan 0.000 0.569 194 H N 0.238 119.050 119.070 -0.429 0.000 2.595 194 H HA 0.583 5.138 4.556 -0.000 0.000 0.313 194 H C -0.751 174.262 175.328 -0.524 0.000 1.023 194 H CA -0.433 55.106 56.048 -0.849 0.000 1.218 194 H CB 1.473 30.351 29.762 -1.474 0.000 1.403 194 H HN -0.269 nan 8.280 nan 0.000 0.477 195 V N 5.778 125.553 119.914 -0.230 0.000 2.623 195 V HA 0.282 4.402 4.120 -0.000 0.000 0.304 195 V C 0.159 176.197 176.094 -0.094 0.000 1.054 195 V CA -0.657 61.548 62.300 -0.157 0.000 0.882 195 V CB 2.542 34.239 31.823 -0.210 0.000 1.002 195 V HN 0.595 nan 8.190 nan 0.000 0.424 196 I N 4.639 125.137 120.570 -0.120 0.000 2.321 196 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 196 I C -0.967 174.983 176.117 -0.277 0.000 0.998 196 I CA -0.224 61.011 61.300 -0.108 0.000 1.227 196 I CB 1.134 39.153 38.000 0.032 0.000 1.368 196 I HN 0.427 nan 8.210 nan 0.000 0.466 197 F N 4.544 124.400 119.950 -0.157 0.000 2.350 197 F HA 0.204 4.731 4.527 0.000 0.000 0.365 197 F C 0.675 176.503 175.800 0.048 0.000 1.122 197 F CA -0.611 57.336 58.000 -0.090 0.000 1.139 197 F CB 0.453 39.332 39.000 -0.201 0.000 1.220 197 F HN 0.378 nan 8.300 nan 0.000 0.499 198 D N 4.815 125.370 120.400 0.258 0.000 2.396 198 D HA 0.450 5.090 4.640 -0.000 0.000 0.225 198 D C -0.854 175.585 176.300 0.233 0.000 1.121 198 D CA 0.261 54.384 54.000 0.205 0.000 0.853 198 D CB 0.875 41.752 40.800 0.128 0.000 1.043 198 D HN 0.706 nan 8.370 nan 0.000 0.500 199 C N 1.302 120.742 119.300 0.233 0.000 3.197 199 C HA 0.499 4.959 4.460 -0.000 0.000 0.343 199 C C 0.096 175.213 174.990 0.211 0.000 1.291 199 C CA -0.941 58.200 59.018 0.205 0.000 1.191 199 C CB 0.481 28.329 27.740 0.182 0.000 1.444 199 C HN 0.492 nan 8.230 nan 0.000 0.468 200 S N 0.837 116.642 115.700 0.176 0.000 2.576 200 S HA 0.207 4.677 4.470 -0.000 0.000 0.272 200 S C 1.281 175.988 174.600 0.179 0.000 1.352 200 S CA 0.871 59.191 58.200 0.200 0.000 1.021 200 S CB 0.271 63.560 63.200 0.149 0.000 0.887 200 S HN 1.672 nan 8.310 nan 0.000 0.542 201 H N 0.750 119.878 119.070 0.097 0.000 2.489 201 H HA -0.003 4.553 4.556 -0.000 0.000 0.293 201 H C 1.160 176.490 175.328 0.004 0.000 1.066 201 H CA 1.693 57.764 56.048 0.037 0.000 1.305 201 H CB -0.546 29.243 29.762 0.045 0.000 1.386 201 H HN 0.756 nan 8.280 nan 0.000 0.551 202 E N 0.497 120.414 120.200 -0.471 0.000 2.107 202 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 202 E C 2.431 178.944 176.600 -0.145 0.000 0.982 202 E CA 0.871 57.077 56.400 -0.324 0.000 0.809 202 E CB -0.029 29.507 29.700 -0.273 0.000 0.756 202 E HN 0.288 nan 8.360 nan 0.000 0.459 203 M N 0.218 119.768 119.600 -0.084 0.000 2.117 203 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 203 M C 2.322 178.561 176.300 -0.102 0.000 1.065 203 M CA 1.488 56.752 55.300 -0.060 0.000 1.114 203 M CB -0.891 31.706 32.600 -0.004 0.000 1.361 203 M HN 0.198 nan 8.290 nan 0.000 0.408 204 A N 0.125 122.899 122.820 -0.076 0.000 1.930 204 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 204 A C 2.428 179.883 177.584 -0.215 0.000 1.175 204 A CA 1.873 53.837 52.037 -0.122 0.000 0.627 204 A CB -0.819 18.112 19.000 -0.115 0.000 0.815 204 A HN 0.473 nan 8.150 nan 0.000 0.443 205 A N -0.385 122.336 122.820 -0.164 0.000 1.902 205 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 205 A C 2.390 179.917 177.584 -0.095 0.000 1.181 205 A CA 1.962 53.929 52.037 -0.117 0.000 0.623 205 A CB -1.342 17.609 19.000 -0.081 0.000 0.818 205 A HN 0.711 nan 8.150 nan 0.000 0.443 206 G N -0.509 108.228 108.800 -0.105 0.000 2.408 206 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.217 206 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.217 206 G C 1.439 176.263 174.900 -0.127 0.000 1.150 206 G CA 1.179 46.225 45.100 -0.091 0.000 0.776 206 G HN 0.428 nan 8.290 nan 0.000 0.542 207 I N 0.492 120.935 120.570 -0.212 0.000 2.500 207 I HA 0.132 4.302 4.170 -0.000 0.000 0.252 207 I C 2.527 178.457 176.117 -0.312 0.000 1.142 207 I CA 0.409 61.528 61.300 -0.302 0.000 1.451 207 I CB -0.045 37.620 38.000 -0.559 0.000 1.093 207 I HN 0.084 nan 8.210 nan 0.000 0.430 208 L N -0.089 120.943 121.223 -0.318 0.000 2.042 208 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 208 L C 2.435 179.204 176.870 -0.168 0.000 1.076 208 L CA 1.505 56.121 54.840 -0.373 0.000 0.749 208 L CB -0.739 40.977 42.059 -0.573 0.000 0.893 208 L HN 0.163 nan 8.230 nan 0.000 0.432 209 K N -0.489 119.905 120.400 -0.010 0.000 2.057 209 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 209 K C 2.188 178.802 176.600 0.023 0.000 1.049 209 K CA 1.117 57.456 56.287 0.088 0.000 0.931 209 K CB -0.090 32.444 32.500 0.057 0.000 0.714 209 K HN 0.314 nan 8.250 nan 0.000 0.440 210 Q N -0.026 119.753 119.800 -0.035 0.000 2.167 210 Q HA -0.065 4.274 4.340 -0.000 0.000 0.202 210 Q C 2.133 178.111 176.000 -0.036 0.000 0.970 210 Q CA 1.336 57.119 55.803 -0.034 0.000 0.855 210 Q CB -0.130 28.577 28.738 -0.052 0.000 0.911 210 Q HN 0.332 nan 8.270 nan 0.000 0.438 211 A N 0.745 123.521 122.820 -0.074 0.000 1.968 211 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 211 A C 2.116 179.678 177.584 -0.035 0.000 1.169 211 A CA 0.791 52.781 52.037 -0.078 0.000 0.638 211 A CB -0.426 18.479 19.000 -0.160 0.000 0.812 211 A HN 0.297 nan 8.150 nan 0.000 0.446 212 L N -0.092 121.141 121.223 0.017 0.000 2.005 212 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 212 L C 2.663 179.568 176.870 0.058 0.000 1.072 212 L CA 2.161 57.054 54.840 0.089 0.000 0.744 212 L CB -0.773 41.412 42.059 0.210 0.000 0.895 212 L HN 0.316 nan 8.230 nan 0.000 0.433 213 A N -0.831 122.014 122.820 0.043 0.000 2.042 213 A HA -0.235 4.085 4.320 -0.000 0.000 0.222 213 A C 2.117 179.714 177.584 0.022 0.000 1.167 213 A CA 2.192 54.246 52.037 0.028 0.000 0.649 213 A CB -0.579 18.432 19.000 0.018 0.000 0.809 213 A HN 0.538 nan 8.150 nan 0.000 0.457 214 M N -1.543 118.064 119.600 0.012 0.000 2.428 214 M HA 0.159 4.639 4.480 -0.000 0.000 0.239 214 M C 1.233 177.541 176.300 0.013 0.000 1.121 214 M CA 0.866 56.170 55.300 0.008 0.000 1.019 214 M CB -0.355 32.242 32.600 -0.005 0.000 1.485 214 M HN 0.730 nan 8.290 nan 0.000 0.484 215 G N 1.714 110.528 108.800 0.023 0.000 2.225 215 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.264 215 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.264 215 G C 0.411 175.325 174.900 0.024 0.000 1.060 215 G CA 0.265 45.395 45.100 0.051 0.000 0.833 215 G HN 0.516 nan 8.290 nan 0.000 0.498 216 M N -0.578 118.961 119.600 -0.102 0.000 2.416 216 M HA 0.380 4.860 4.480 -0.000 0.000 0.337 216 M C 0.649 176.785 176.300 -0.273 0.000 1.074 216 M CA 0.072 55.075 55.300 -0.495 0.000 0.968 216 M CB 0.471 32.721 32.600 -0.583 0.000 1.472 216 M HN 0.116 nan 8.290 nan 0.000 0.539 217 M N 1.935 121.542 119.600 0.011 0.000 2.628 217 M HA 0.324 4.804 4.480 -0.000 0.000 0.327 217 M C 0.096 176.501 176.300 0.174 0.000 1.223 217 M CA 0.207 55.592 55.300 0.142 0.000 1.221 217 M CB -0.434 32.261 32.600 0.158 0.000 1.202 217 M HN 0.156 nan 8.290 nan 0.000 0.473 218 T N -2.464 112.230 114.554 0.234 0.000 2.778 218 T HA 0.422 4.772 4.350 -0.000 0.000 0.293 218 T C 1.006 175.766 174.700 0.101 0.000 1.144 218 T CA -0.687 61.524 62.100 0.185 0.000 1.010 218 T CB 1.759 70.781 68.868 0.257 0.000 1.325 218 T HN 0.509 nan 8.240 nan 0.000 0.515 219 E N 0.197 120.347 120.200 -0.084 0.000 2.331 219 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 219 E C 1.020 177.416 176.600 -0.340 0.000 1.008 219 E CA 1.338 57.598 56.400 -0.234 0.000 0.843 219 E CB -0.663 28.835 29.700 -0.336 0.000 0.761 219 E HN 0.781 nan 8.360 nan 0.000 0.507 220 Y N -0.123 120.061 120.300 -0.194 0.000 2.516 220 Y HA 0.044 4.593 4.550 -0.000 0.000 0.291 220 Y C 0.519 176.006 175.900 -0.688 0.000 1.131 220 Y CA 0.386 58.146 58.100 -0.567 0.000 1.281 220 Y CB -0.083 37.895 38.460 -0.803 0.000 1.013 220 Y HN -0.048 nan 8.280 nan 0.000 0.554 221 Y N -0.715 119.485 120.300 -0.167 0.000 2.377 221 Y HA 0.389 4.939 4.550 0.000 0.000 0.339 221 Y C -0.297 175.403 175.900 -0.333 0.000 1.011 221 Y CA -1.172 56.763 58.100 -0.275 0.000 1.093 221 Y CB 1.085 39.396 38.460 -0.249 0.000 1.201 221 Y HN -0.076 nan 8.280 nan 0.000 0.455 222 H N 2.880 121.716 119.070 -0.391 0.000 2.658 222 H HA 0.420 4.976 4.556 -0.000 0.000 0.337 222 H C -1.779 173.440 175.328 -0.180 0.000 1.009 222 H CA -0.891 55.053 56.048 -0.173 0.000 1.231 222 H CB 0.814 30.619 29.762 0.072 0.000 1.508 222 H HN 0.620 nan 8.280 nan 0.000 0.517 223 Y N 5.072 125.690 120.300 0.529 0.000 2.328 223 Y HA 0.313 4.863 4.550 0.000 0.000 0.337 223 Y C -0.131 175.920 175.900 0.250 0.000 0.966 223 Y CA -0.765 57.482 58.100 0.244 0.000 1.136 223 Y CB 0.999 39.568 38.460 0.181 0.000 1.170 223 Y HN 0.478 nan 8.280 nan 0.000 0.470 224 I N 4.349 125.066 120.570 0.246 0.000 2.359 224 I HA 0.292 4.462 4.170 -0.000 0.000 0.294 224 I C -0.945 175.154 176.117 -0.030 0.000 0.987 224 I CA -0.486 60.913 61.300 0.166 0.000 1.225 224 I CB 0.828 38.901 38.000 0.122 0.000 1.366 224 I HN 0.398 nan 8.210 nan 0.000 0.466 225 F N 3.774 123.875 119.950 0.253 0.000 2.436 225 F HA 0.252 4.779 4.527 0.000 0.000 0.340 225 F C 1.449 177.379 175.800 0.217 0.000 1.113 225 F CA -0.291 57.858 58.000 0.249 0.000 1.022 225 F CB 1.858 40.991 39.000 0.220 0.000 1.128 225 F HN 0.386 nan 8.300 nan 0.000 0.466 226 T N 0.591 115.363 114.554 0.365 0.000 2.942 226 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 226 T C 1.062 175.919 174.700 0.262 0.000 1.062 226 T CA 0.964 63.212 62.100 0.248 0.000 1.139 226 T CB -0.079 68.880 68.868 0.151 0.000 0.883 226 T HN 0.601 nan 8.240 nan 0.000 0.468 227 T N 1.285 116.028 114.554 0.315 0.000 2.930 227 T HA 0.174 4.524 4.350 -0.000 0.000 0.306 227 T C 1.187 176.024 174.700 0.229 0.000 1.045 227 T CA -0.202 62.056 62.100 0.264 0.000 1.134 227 T CB 0.277 69.308 68.868 0.271 0.000 0.961 227 T HN 0.177 nan 8.240 nan 0.000 0.545 228 L N 3.057 124.390 121.223 0.183 0.000 2.492 228 L HA 0.178 4.518 4.340 -0.000 0.000 0.223 228 L C 1.434 178.382 176.870 0.130 0.000 1.132 228 L CA 0.429 55.357 54.840 0.146 0.000 0.850 228 L CB 0.000 42.108 42.059 0.080 0.000 0.966 228 L HN 0.602 nan 8.230 nan 0.000 0.454 229 D N -0.030 120.422 120.400 0.086 0.000 2.395 229 D HA 0.026 4.666 4.640 -0.000 0.000 0.226 229 D C 1.792 178.097 176.300 0.009 0.000 1.146 229 D CA 0.023 54.022 54.000 -0.003 0.000 0.830 229 D CB 0.780 41.336 40.800 -0.407 0.000 0.958 229 D HN 0.103 nan 8.370 nan 0.000 0.501 230 L N 0.020 121.289 121.223 0.076 0.000 2.051 230 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 230 L C 1.732 178.601 176.870 -0.003 0.000 1.076 230 L CA 1.581 56.434 54.840 0.022 0.000 0.758 230 L CB -0.757 41.352 42.059 0.084 0.000 0.890 230 L HN 0.080 nan 8.230 nan 0.000 0.433 231 F N -0.764 119.094 119.950 -0.154 0.000 2.583 231 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 231 F C 1.996 177.383 175.800 -0.689 0.000 1.131 231 F CA 0.588 58.411 58.000 -0.296 0.000 1.467 231 F CB 0.037 38.937 39.000 -0.166 0.000 1.097 231 F HN 0.203 nan 8.300 nan 0.000 0.586 232 A N -0.323 122.131 122.820 -0.610 0.000 2.238 232 A HA 0.181 4.501 4.320 -0.000 0.000 0.210 232 A C 0.492 177.885 177.584 -0.319 0.000 1.179 232 A CA -0.069 51.541 52.037 -0.713 0.000 0.827 232 A CB -0.360 18.526 19.000 -0.190 0.000 0.856 232 A HN 0.166 nan 8.150 nan 0.000 0.488 233 L N 1.200 122.277 121.223 -0.242 0.000 2.367 233 L HA 0.183 4.523 4.340 -0.000 0.000 0.275 233 L C 0.118 176.891 176.870 -0.163 0.000 1.129 233 L CA -0.131 54.623 54.840 -0.143 0.000 0.839 233 L CB 0.506 42.478 42.059 -0.145 0.000 1.133 233 L HN 0.182 nan 8.230 nan 0.000 0.453 234 D N 2.846 123.185 120.400 -0.102 0.000 2.426 234 D HA -0.049 4.591 4.640 -0.000 0.000 0.261 234 D C 0.492 176.765 176.300 -0.045 0.000 1.245 234 D CA 0.480 54.425 54.000 -0.093 0.000 0.917 234 D CB 0.886 41.643 40.800 -0.071 0.000 1.123 234 D HN 0.260 nan 8.370 nan 0.000 0.508 235 V N 3.960 123.831 119.914 -0.071 0.000 3.483 235 V HA 0.014 4.134 4.120 -0.000 0.000 0.301 235 V C 1.748 177.797 176.094 -0.076 0.000 1.389 235 V CA 0.038 62.343 62.300 0.009 0.000 1.101 235 V CB 0.349 32.161 31.823 -0.018 0.000 0.971 235 V HN 0.478 nan 8.190 nan 0.000 0.434 236 E N 1.825 121.944 120.200 -0.135 0.000 2.110 236 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 236 E C -0.523 175.970 176.600 -0.179 0.000 0.988 236 E CA 1.692 58.012 56.400 -0.132 0.000 0.804 236 E CB -0.784 28.862 29.700 -0.090 0.000 0.745 236 E HN 0.439 nan 8.360 nan 0.000 0.458 237 P HA -0.061 nan 4.420 nan 0.000 0.234 237 P C -0.102 176.874 177.300 -0.541 0.000 1.167 237 P CA 1.043 63.795 63.100 -0.579 0.000 0.763 237 P CB 0.045 31.120 31.700 -1.042 0.000 0.835 238 Y N -1.859 118.441 120.300 -0.000 0.000 2.425 238 Y HA 0.204 4.754 4.550 -0.000 0.000 0.261 238 Y C 2.017 177.903 175.900 -0.024 0.000 1.084 238 Y CA -0.472 57.634 58.100 0.010 0.000 1.248 238 Y CB -0.523 37.944 38.460 0.011 0.000 1.270 238 Y HN -0.126 nan 8.280 nan 0.000 0.524 239 R N -0.881 119.602 120.500 -0.029 0.000 2.235 239 R HA -0.072 4.268 4.340 -0.000 0.000 0.213 239 R C 0.532 176.695 176.300 -0.229 0.000 1.059 239 R CA 1.498 57.497 56.100 -0.168 0.000 0.997 239 R CB -0.805 29.296 30.300 -0.332 0.000 0.884 239 R HN 0.225 nan 8.270 nan 0.000 0.462 240 Y N 1.173 121.496 120.300 0.038 0.000 2.511 240 Y HA 0.115 4.665 4.550 -0.000 0.000 0.279 240 Y C 2.301 178.220 175.900 0.032 0.000 1.157 240 Y CA 0.536 58.650 58.100 0.024 0.000 1.300 240 Y CB 0.435 38.899 38.460 0.006 0.000 1.052 240 Y HN 0.250 nan 8.280 nan 0.000 0.529 241 S N -1.811 113.985 115.700 0.160 0.000 2.478 241 S HA 0.264 4.733 4.470 -0.000 0.000 0.222 241 S C 1.988 176.640 174.600 0.085 0.000 1.008 241 S CA 0.628 58.909 58.200 0.135 0.000 0.928 241 S CB -0.061 63.238 63.200 0.165 0.000 0.781 241 S HN 0.521 nan 8.310 nan 0.000 0.518 242 G N 0.986 109.822 108.800 0.060 0.000 2.195 242 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 242 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 242 G C 0.260 175.160 174.900 0.000 0.000 0.984 242 G CA 0.072 45.178 45.100 0.010 0.000 0.633 242 G HN 1.553 nan 8.290 nan 0.000 0.525 243 V N -1.188 118.762 119.914 0.061 0.000 3.178 243 V HA 0.481 4.601 4.120 -0.000 0.000 0.306 243 V C 0.367 176.465 176.094 0.007 0.000 1.107 243 V CA 0.014 62.361 62.300 0.078 0.000 1.195 243 V CB 0.809 32.752 31.823 0.201 0.000 0.993 243 V HN 0.341 nan 8.190 nan 0.000 0.493 244 N N 3.107 121.759 118.700 -0.080 0.000 2.425 244 N HA 0.660 5.400 4.740 -0.000 0.000 0.268 244 N C -0.731 174.799 175.510 0.032 0.000 0.991 244 N CA -0.329 52.558 53.050 -0.272 0.000 0.931 244 N CB 1.371 39.273 38.487 -0.975 0.000 1.130 244 N HN 0.735 nan 8.380 nan 0.000 0.493 245 M N 1.808 121.507 119.600 0.165 0.000 2.190 245 M HA 0.363 4.843 4.480 -0.000 0.000 0.312 245 M C -1.054 175.466 176.300 0.368 0.000 0.990 245 M CA -0.483 55.061 55.300 0.406 0.000 0.927 245 M CB 1.949 34.773 32.600 0.373 0.000 1.571 245 M HN 0.376 nan 8.290 nan 0.000 0.427 246 T N 1.559 116.400 114.554 0.477 0.000 2.876 246 T HA 0.882 5.232 4.350 -0.000 0.000 0.289 246 T C -0.112 174.728 174.700 0.233 0.000 1.014 246 T CA -0.743 61.559 62.100 0.336 0.000 0.986 246 T CB 2.111 71.254 68.868 0.459 0.000 1.021 246 T HN 0.888 nan 8.240 nan 0.000 0.458 247 G N 0.905 109.728 108.800 0.038 0.000 2.731 247 G HA2 0.728 4.688 3.960 -0.000 0.000 0.309 247 G HA3 0.728 4.688 3.960 -0.000 0.000 0.309 247 G C -2.082 172.619 174.900 -0.333 0.000 1.273 247 G CA -0.677 44.400 45.100 -0.037 0.000 0.798 247 G HN 0.493 nan 8.290 nan 0.000 0.509 248 F N -0.474 119.530 119.950 0.090 0.000 2.598 248 F HA 0.832 5.359 4.527 -0.000 0.000 0.327 248 F C 0.424 176.249 175.800 0.042 0.000 1.057 248 F CA -0.803 57.221 58.000 0.039 0.000 0.957 248 F CB 2.604 41.602 39.000 -0.003 0.000 1.278 248 F HN 0.408 nan 8.300 nan 0.000 0.484 249 R N 2.163 122.802 120.500 0.232 0.000 2.533 249 R HA 0.476 4.816 4.340 -0.000 0.000 0.288 249 R C -0.705 175.650 176.300 0.092 0.000 1.039 249 R CA -0.301 55.867 56.100 0.114 0.000 0.909 249 R CB 1.596 31.894 30.300 -0.003 0.000 1.195 249 R HN 0.950 nan 8.270 nan 0.000 0.438 250 I N 3.873 124.475 120.570 0.053 0.000 3.645 250 I HA 0.120 4.290 4.170 -0.000 0.000 0.300 250 I C -0.080 176.034 176.117 -0.006 0.000 1.260 250 I CA -0.202 61.110 61.300 0.020 0.000 1.365 250 I CB 0.548 38.506 38.000 -0.070 0.000 1.077 250 I HN 0.505 nan 8.210 nan 0.000 0.439 251 L N 2.179 123.399 121.223 -0.005 0.000 2.418 251 L HA 0.094 4.434 4.340 -0.000 0.000 0.274 251 L C 0.284 177.131 176.870 -0.039 0.000 1.135 251 L CA 0.410 55.233 54.840 -0.028 0.000 0.870 251 L CB 0.009 42.064 42.059 -0.007 0.000 1.154 251 L HN 0.087 nan 8.230 nan 0.000 0.462 252 N N 2.133 120.804 118.700 -0.049 0.000 3.124 252 N HA 0.026 4.766 4.740 -0.000 0.000 0.284 252 N C 0.943 176.422 175.510 -0.052 0.000 1.209 252 N CA 0.543 53.563 53.050 -0.051 0.000 1.149 252 N CB 0.222 38.678 38.487 -0.052 0.000 1.434 252 N HN 0.767 nan 8.380 nan 0.000 0.529 253 T N -1.760 112.761 114.554 -0.056 0.000 3.055 253 T HA 0.024 4.374 4.350 -0.000 0.000 0.265 253 T C 1.314 176.004 174.700 -0.017 0.000 1.111 253 T CA 0.571 62.658 62.100 -0.023 0.000 1.118 253 T CB 0.105 68.973 68.868 0.001 0.000 0.909 253 T HN 0.116 nan 8.240 nan 0.000 0.501 254 E N 1.948 122.124 120.200 -0.039 0.000 2.152 254 E HA 0.072 4.422 4.350 -0.000 0.000 0.192 254 E C 0.965 177.554 176.600 -0.018 0.000 0.983 254 E CA 0.124 56.509 56.400 -0.025 0.000 0.818 254 E CB -0.296 29.383 29.700 -0.035 0.000 0.758 254 E HN 0.569 nan 8.360 nan 0.000 0.467 255 N N 0.501 119.185 118.700 -0.027 0.000 2.468 255 N HA -0.048 4.692 4.740 -0.000 0.000 0.265 255 N C 0.279 175.779 175.510 -0.016 0.000 1.199 255 N CA 0.509 53.542 53.050 -0.029 0.000 0.928 255 N CB 1.047 39.505 38.487 -0.047 0.000 1.059 255 N HN -0.052 nan 8.380 nan 0.000 0.467 256 T N 3.518 118.066 114.554 -0.009 0.000 2.777 256 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 256 T C 1.670 176.373 174.700 0.005 0.000 1.040 256 T CA 1.141 63.243 62.100 0.004 0.000 1.141 256 T CB 0.004 68.876 68.868 0.007 0.000 0.868 256 T HN 0.590 nan 8.240 nan 0.000 0.444 257 Q N 0.322 120.118 119.800 -0.006 0.000 2.135 257 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 257 Q C 2.476 178.473 176.000 -0.006 0.000 0.981 257 Q CA 1.132 56.933 55.803 -0.003 0.000 0.856 257 Q CB -0.318 28.409 28.738 -0.018 0.000 0.902 257 Q HN 0.383 nan 8.270 nan 0.000 0.425 258 V N -0.127 119.773 119.914 -0.024 0.000 2.719 258 V HA -0.147 3.973 4.120 -0.000 0.000 0.252 258 V C 2.085 178.164 176.094 -0.025 0.000 1.065 258 V CA 1.328 63.604 62.300 -0.041 0.000 1.086 258 V CB -0.058 31.730 31.823 -0.059 0.000 0.700 258 V HN 0.236 nan 8.190 nan 0.000 0.467 259 S N 0.961 116.662 115.700 0.002 0.000 2.368 259 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 259 S C 2.259 176.883 174.600 0.040 0.000 1.029 259 S CA 1.649 59.866 58.200 0.028 0.000 0.988 259 S CB -0.273 62.953 63.200 0.043 0.000 0.838 259 S HN 0.809 nan 8.310 nan 0.000 0.462 260 S N 1.610 117.335 115.700 0.042 0.000 2.423 260 S HA 0.045 4.515 4.470 -0.000 0.000 0.231 260 S C 1.741 176.393 174.600 0.086 0.000 1.014 260 S CA 0.725 58.962 58.200 0.062 0.000 0.965 260 S CB -0.621 62.614 63.200 0.059 0.000 0.785 260 S HN 0.470 nan 8.310 nan 0.000 0.495 261 I N 1.313 121.923 120.570 0.068 0.000 2.286 261 I HA -0.033 4.137 4.170 -0.000 0.000 0.245 261 I C 2.264 178.446 176.117 0.110 0.000 1.104 261 I CA 1.053 62.414 61.300 0.103 0.000 1.397 261 I CB -0.347 37.661 38.000 0.013 0.000 1.072 261 I HN 0.250 nan 8.210 nan 0.000 0.417 262 I N 0.647 121.223 120.570 0.011 0.000 2.454 262 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 262 I C 2.482 178.670 176.117 0.119 0.000 1.156 262 I CA 1.283 62.572 61.300 -0.018 0.000 1.433 262 I CB -0.273 37.670 38.000 -0.095 0.000 1.082 262 I HN 0.326 nan 8.210 nan 0.000 0.432 263 E N 1.374 121.642 120.200 0.113 0.000 2.028 263 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 263 E C 2.075 178.739 176.600 0.108 0.000 0.984 263 E CA 0.930 57.396 56.400 0.110 0.000 0.800 263 E CB 0.162 29.913 29.700 0.086 0.000 0.758 263 E HN 0.347 nan 8.360 nan 0.000 0.448 264 K N 0.382 120.863 120.400 0.135 0.000 2.211 264 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 264 K C 1.907 178.498 176.600 -0.015 0.000 1.047 264 K CA 1.290 57.647 56.287 0.116 0.000 0.935 264 K CB -0.282 32.374 32.500 0.259 0.000 0.728 264 K HN 0.441 nan 8.250 nan 0.000 0.452 265 W N 1.587 122.759 121.300 -0.213 0.000 2.407 265 W HA -0.099 4.561 4.660 -0.000 0.000 0.305 265 W C 1.457 177.824 176.519 -0.253 0.000 1.196 265 W CA 1.253 58.350 57.345 -0.415 0.000 1.311 265 W CB -0.390 28.890 29.460 -0.299 0.000 1.135 265 W HN -0.034 nan 8.180 nan 0.000 0.514 266 S N 1.511 117.189 115.700 -0.036 0.000 2.419 266 S HA -0.228 4.241 4.470 -0.000 0.000 0.235 266 S C 1.861 176.349 174.600 -0.185 0.000 1.019 266 S CA 1.974 60.109 58.200 -0.109 0.000 0.982 266 S CB -0.448 62.792 63.200 0.067 0.000 0.789 266 S HN 0.318 nan 8.310 nan 0.000 0.490 267 M N 0.820 120.327 119.600 -0.156 0.000 2.156 267 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 267 M C 1.962 178.148 176.300 -0.190 0.000 1.067 267 M CA 1.267 56.491 55.300 -0.128 0.000 1.131 267 M CB -0.419 32.139 32.600 -0.069 0.000 1.368 267 M HN 0.273 nan 8.290 nan 0.000 0.416 268 E N -0.189 119.838 120.200 -0.289 0.000 2.371 268 E HA -0.127 4.222 4.350 -0.000 0.000 0.194 268 E C 1.897 178.258 176.600 -0.397 0.000 1.012 268 E CA 0.627 56.840 56.400 -0.312 0.000 0.860 268 E CB 0.041 29.530 29.700 -0.351 0.000 0.811 268 E HN 0.435 nan 8.360 nan 0.000 0.502 269 R N 1.114 121.286 120.500 -0.548 0.000 2.056 269 R HA 0.090 4.430 4.340 -0.000 0.000 0.215 269 R C 2.168 178.289 176.300 -0.299 0.000 1.205 269 R CA 0.234 56.002 56.100 -0.554 0.000 1.020 269 R CB -0.707 29.014 30.300 -0.965 0.000 0.911 269 R HN 0.079 nan 8.270 nan 0.000 0.451 270 L N 1.570 122.652 121.223 -0.236 0.000 2.270 270 L HA -0.236 4.104 4.340 -0.000 0.000 0.217 270 L C 2.483 179.295 176.870 -0.097 0.000 1.107 270 L CA 1.660 56.432 54.840 -0.113 0.000 0.772 270 L CB -0.293 41.725 42.059 -0.068 0.000 0.902 270 L HN 0.586 nan 8.230 nan 0.000 0.439 271 Q N -0.318 119.408 119.800 -0.123 0.000 2.364 271 Q HA -0.107 4.233 4.340 -0.000 0.000 0.209 271 Q C 0.713 176.664 176.000 -0.081 0.000 0.977 271 Q CA 0.918 56.664 55.803 -0.094 0.000 0.885 271 Q CB 0.170 28.844 28.738 -0.107 0.000 0.941 271 Q HN 0.618 nan 8.270 nan 0.000 0.464 272 A N 1.090 123.854 122.820 -0.093 0.000 2.616 272 A HA 0.598 4.918 4.320 -0.000 0.000 0.253 272 A C -2.483 175.070 177.584 -0.052 0.000 1.239 272 A CA -1.413 50.581 52.037 -0.072 0.000 0.914 272 A CB 0.430 19.378 19.000 -0.086 0.000 1.454 272 A HN 0.142 nan 8.150 nan 0.000 0.460 273 P HA 0.296 nan 4.420 nan 0.000 0.265 273 P C -2.602 174.691 177.300 -0.010 0.000 1.222 273 P CA -0.203 62.885 63.100 -0.021 0.000 0.767 273 P CB -0.280 31.410 31.700 -0.017 0.000 0.801 274 P HA 0.521 nan 4.420 nan 0.000 0.287 274 P C -0.814 176.487 177.300 0.002 0.000 1.290 274 P CA -0.853 62.250 63.100 0.004 0.000 0.889 274 P CB 1.539 33.240 31.700 0.002 0.000 1.190 275 K N 0.671 121.075 120.400 0.007 0.000 2.328 275 K HA 0.509 4.829 4.320 -0.000 0.000 0.246 275 K C -2.121 174.476 176.600 -0.004 0.000 0.955 275 K CA -1.484 54.803 56.287 0.000 0.000 0.817 275 K CB 1.240 33.741 32.500 0.002 0.000 1.208 275 K HN 0.138 nan 8.250 nan 0.000 0.432 276 P HA 0.001 nan 4.420 nan 0.000 0.218 276 P C 0.098 177.388 177.300 -0.016 0.000 1.147 276 P CA 0.767 63.859 63.100 -0.013 0.000 0.863 276 P CB 0.266 31.958 31.700 -0.013 0.000 0.812 277 D N -0.583 119.808 120.400 -0.014 0.000 2.342 277 D HA 0.015 4.655 4.640 -0.000 0.000 0.221 277 D C 1.544 177.834 176.300 -0.017 0.000 1.101 277 D CA 0.278 54.268 54.000 -0.016 0.000 0.837 277 D CB 0.055 40.847 40.800 -0.014 0.000 0.938 277 D HN 0.059 nan 8.370 nan 0.000 0.508 278 S N -0.961 114.730 115.700 -0.015 0.000 2.345 278 S HA 0.081 4.551 4.470 -0.000 0.000 0.219 278 S C 1.978 176.565 174.600 -0.021 0.000 1.031 278 S CA 0.986 59.176 58.200 -0.017 0.000 0.984 278 S CB -0.409 62.787 63.200 -0.008 0.000 0.874 278 S HN 0.282 nan 8.310 nan 0.000 0.451 279 G N 0.723 109.512 108.800 -0.019 0.000 2.157 279 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.248 279 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.248 279 G C -0.197 174.691 174.900 -0.020 0.000 0.979 279 G CA 0.194 45.284 45.100 -0.016 0.000 0.650 279 G HN 0.440 nan 8.290 nan 0.000 0.529 280 L N 0.600 121.816 121.223 -0.011 0.000 2.331 280 L HA 0.633 4.973 4.340 -0.000 0.000 0.275 280 L C 1.132 177.999 176.870 -0.005 0.000 1.022 280 L CA -1.234 53.609 54.840 0.006 0.000 0.812 280 L CB 1.241 43.338 42.059 0.064 0.000 1.257 280 L HN 0.088 nan 8.230 nan 0.000 0.435 281 L N 2.367 123.570 121.223 -0.034 0.000 2.453 281 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 281 L C 0.056 176.961 176.870 0.059 0.000 1.182 281 L CA -0.307 54.518 54.840 -0.025 0.000 0.858 281 L CB 0.178 42.178 42.059 -0.098 0.000 1.120 281 L HN 0.467 nan 8.230 nan 0.000 0.474 282 D N 2.066 122.497 120.400 0.052 0.000 2.304 282 D HA 0.270 4.910 4.640 -0.000 0.000 0.250 282 D C 1.018 177.383 176.300 0.109 0.000 1.107 282 D CA 0.693 54.736 54.000 0.072 0.000 0.885 282 D CB 1.520 42.340 40.800 0.033 0.000 1.192 282 D HN 0.787 nan 8.370 nan 0.000 0.436 283 G N 1.746 110.624 108.800 0.130 0.000 2.160 283 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 283 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 283 G C 0.070 175.132 174.900 0.269 0.000 1.008 283 G CA -0.085 45.100 45.100 0.141 0.000 0.724 283 G HN 0.435 nan 8.290 nan 0.000 0.514 284 F N 0.591 120.629 119.950 0.148 0.000 2.396 284 F HA 0.696 5.223 4.527 0.000 0.000 0.343 284 F C 0.779 176.707 175.800 0.213 0.000 1.104 284 F CA -1.332 56.755 58.000 0.145 0.000 1.161 284 F CB 0.901 39.939 39.000 0.064 0.000 1.146 284 F HN 0.121 nan 8.300 nan 0.000 0.522 285 M N 7.255 126.489 119.600 -0.611 0.000 2.220 285 M HA 0.176 4.656 4.480 -0.000 0.000 0.343 285 M C -0.024 175.876 176.300 -0.667 0.000 1.470 285 M CA -0.249 54.665 55.300 -0.643 0.000 1.161 285 M CB 0.105 32.087 32.600 -1.030 0.000 1.737 285 M HN 0.861 nan 8.290 nan 0.000 0.464 286 T N 1.159 115.587 114.554 -0.210 0.000 2.726 286 T HA 0.166 4.516 4.350 -0.000 0.000 0.294 286 T C 1.000 175.634 174.700 -0.109 0.000 1.013 286 T CA -0.480 61.587 62.100 -0.055 0.000 0.996 286 T CB 0.752 69.662 68.868 0.070 0.000 1.016 286 T HN 0.690 nan 8.240 nan 0.000 0.529 287 T N 1.054 115.598 114.554 -0.016 0.000 2.857 287 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 287 T C 1.741 176.470 174.700 0.049 0.000 1.048 287 T CA 1.385 63.487 62.100 0.002 0.000 1.139 287 T CB -0.664 68.231 68.868 0.045 0.000 0.874 287 T HN 0.921 nan 8.240 nan 0.000 0.455 288 D N 2.016 122.477 120.400 0.101 0.000 2.228 288 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 288 D C 1.758 178.127 176.300 0.115 0.000 0.988 288 D CA 1.405 55.491 54.000 0.143 0.000 0.864 288 D CB -0.352 40.550 40.800 0.170 0.000 0.928 288 D HN 0.470 nan 8.370 nan 0.000 0.469 289 A N 0.115 122.952 122.820 0.029 0.000 1.993 289 A HA 0.577 4.897 4.320 -0.000 0.000 0.207 289 A C 2.313 179.837 177.584 -0.099 0.000 1.224 289 A CA 0.860 52.881 52.037 -0.027 0.000 0.749 289 A CB -0.393 18.520 19.000 -0.145 0.000 0.884 289 A HN 0.296 nan 8.150 nan 0.000 0.467 290 A N 0.159 122.874 122.820 -0.176 0.000 1.972 290 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 290 A C 2.068 179.683 177.584 0.052 0.000 1.169 290 A CA 1.373 53.320 52.037 -0.150 0.000 0.635 290 A CB -0.546 18.334 19.000 -0.200 0.000 0.810 290 A HN 0.451 nan 8.150 nan 0.000 0.446 291 L N -1.833 119.437 121.223 0.080 0.000 2.072 291 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 291 L C 2.713 179.711 176.870 0.214 0.000 1.079 291 L CA 1.553 56.480 54.840 0.144 0.000 0.752 291 L CB -0.418 41.729 42.059 0.148 0.000 0.906 291 L HN 0.491 nan 8.230 nan 0.000 0.436 292 M N -0.528 119.207 119.600 0.225 0.000 2.117 292 M HA -0.281 4.199 4.480 -0.000 0.000 0.262 292 M C 2.212 178.687 176.300 0.292 0.000 1.065 292 M CA 1.875 57.347 55.300 0.286 0.000 1.114 292 M CB -0.673 32.111 32.600 0.308 0.000 1.361 292 M HN 0.216 nan 8.290 nan 0.000 0.408 293 Y N -0.052 120.328 120.300 0.133 0.000 2.293 293 Y HA -0.187 4.363 4.550 -0.000 0.000 0.291 293 Y C 1.529 177.555 175.900 0.209 0.000 1.137 293 Y CA 1.780 59.964 58.100 0.140 0.000 1.202 293 Y CB -0.149 38.364 38.460 0.087 0.000 0.990 293 Y HN 0.268 nan 8.280 nan 0.000 0.537 294 D N 0.056 120.691 120.400 0.392 0.000 2.194 294 D HA -0.059 4.581 4.640 -0.000 0.000 0.204 294 D C 2.220 178.664 176.300 0.241 0.000 0.964 294 D CA 1.140 55.338 54.000 0.330 0.000 0.846 294 D CB -0.264 40.716 40.800 0.299 0.000 0.962 294 D HN 0.475 nan 8.370 nan 0.000 0.490 295 A N 0.313 123.289 122.820 0.260 0.000 1.933 295 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 295 A C 2.403 180.174 177.584 0.311 0.000 1.175 295 A CA 1.004 53.227 52.037 0.309 0.000 0.628 295 A CB -0.607 18.636 19.000 0.404 0.000 0.814 295 A HN 0.148 nan 8.150 nan 0.000 0.444 296 V N -0.620 119.380 119.914 0.142 0.000 2.515 296 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 296 V C 2.292 178.292 176.094 -0.157 0.000 1.058 296 V CA 2.300 64.544 62.300 -0.094 0.000 1.064 296 V CB -0.973 30.617 31.823 -0.388 0.000 0.675 296 V HN 0.708 nan 8.190 nan 0.000 0.461 297 H N -0.966 117.931 119.070 -0.288 0.000 2.307 297 H HA -0.060 4.496 4.556 -0.000 0.000 0.303 297 H C 2.230 177.185 175.328 -0.623 0.000 1.073 297 H CA 1.820 57.521 56.048 -0.578 0.000 1.338 297 H CB -0.353 28.923 29.762 -0.810 0.000 1.389 297 H HN 0.157 nan 8.280 nan 0.000 0.503 298 V N 0.038 119.774 119.914 -0.295 0.000 2.287 298 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 298 V C 2.384 178.486 176.094 0.014 0.000 1.053 298 V CA 1.690 63.928 62.300 -0.102 0.000 1.027 298 V CB -0.601 31.320 31.823 0.163 0.000 0.646 298 V HN 0.259 nan 8.190 nan 0.000 0.447 299 V N -0.232 119.715 119.914 0.055 0.000 2.392 299 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 299 V C 2.550 178.781 176.094 0.227 0.000 1.059 299 V CA 2.404 64.757 62.300 0.087 0.000 1.051 299 V CB -0.643 31.206 31.823 0.044 0.000 0.658 299 V HN 0.570 nan 8.190 nan 0.000 0.455 300 S N -0.481 115.306 115.700 0.145 0.000 2.383 300 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 300 S C 1.987 176.635 174.600 0.080 0.000 1.026 300 S CA 1.301 59.585 58.200 0.140 0.000 0.981 300 S CB -0.142 63.027 63.200 -0.051 0.000 0.818 300 S HN 0.399 nan 8.310 nan 0.000 0.472 301 V N 1.808 121.712 119.914 -0.018 0.000 2.469 301 V HA -0.225 3.894 4.120 -0.000 0.000 0.251 301 V C 2.476 178.660 176.094 0.151 0.000 1.064 301 V CA 1.705 64.033 62.300 0.046 0.000 1.066 301 V CB -1.022 30.835 31.823 0.058 0.000 0.667 301 V HN 0.551 nan 8.190 nan 0.000 0.461 302 A N -0.616 122.331 122.820 0.213 0.000 1.930 302 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 302 A C 2.326 180.172 177.584 0.436 0.000 1.176 302 A CA 1.419 53.642 52.037 0.310 0.000 0.632 302 A CB -0.449 18.728 19.000 0.295 0.000 0.819 302 A HN 0.317 nan 8.150 nan 0.000 0.445 303 V N 0.130 120.319 119.914 0.459 0.000 2.392 303 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 303 V C 2.652 178.862 176.094 0.195 0.000 1.059 303 V CA 2.287 64.772 62.300 0.310 0.000 1.051 303 V CB -0.798 31.179 31.823 0.257 0.000 0.658 303 V HN 0.735 nan 8.190 nan 0.000 0.455 304 Q N -0.364 119.535 119.800 0.165 0.000 2.181 304 Q HA -0.241 4.099 4.340 -0.000 0.000 0.205 304 Q C 2.032 178.101 176.000 0.115 0.000 0.980 304 Q CA 1.560 57.431 55.803 0.114 0.000 0.862 304 Q CB -0.016 28.780 28.738 0.097 0.000 0.905 304 Q HN 0.688 nan 8.270 nan 0.000 0.429 305 Q N -1.326 118.565 119.800 0.151 0.000 2.320 305 Q HA 0.037 4.377 4.340 -0.000 0.000 0.201 305 Q C -0.689 175.402 176.000 0.151 0.000 0.910 305 Q CA -0.175 55.698 55.803 0.118 0.000 0.946 305 Q CB 0.626 29.421 28.738 0.096 0.000 1.062 305 Q HN 0.135 nan 8.270 nan 0.000 0.503 306 F N 0.119 120.067 119.950 -0.005 0.000 2.627 306 F HA 0.368 4.895 4.527 -0.000 0.000 0.344 306 F C -2.462 173.248 175.800 -0.150 0.000 1.505 306 F CA -2.986 54.968 58.000 -0.076 0.000 1.111 306 F CB 1.235 40.187 39.000 -0.081 0.000 1.585 306 F HN -0.077 nan 8.300 nan 0.000 0.582 307 P HA -0.141 nan 4.420 nan 0.000 0.222 307 P C 1.137 178.268 177.300 -0.283 0.000 1.147 307 P CA 1.272 64.281 63.100 -0.152 0.000 0.790 307 P CB 0.359 31.980 31.700 -0.132 0.000 0.780 308 Q N -1.110 118.590 119.800 -0.166 0.000 2.167 308 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 308 Q C 1.295 176.908 176.000 -0.645 0.000 0.970 308 Q CA 0.552 56.198 55.803 -0.261 0.000 0.855 308 Q CB -0.742 27.970 28.738 -0.043 0.000 0.911 308 Q HN 0.328 nan 8.270 nan 0.000 0.438 309 M N 1.590 120.521 119.600 -1.114 0.000 2.250 309 M HA 0.054 4.534 4.480 -0.000 0.000 0.337 309 M C -0.600 175.296 176.300 -0.673 0.000 1.161 309 M CA 0.679 55.002 55.300 -1.627 0.000 1.088 309 M CB 0.526 32.047 32.600 -1.799 0.000 1.639 309 M HN 0.237 nan 8.290 nan 0.000 0.447 310 T N 1.798 116.094 114.554 -0.429 0.000 2.883 310 T HA 0.565 4.915 4.350 -0.000 0.000 0.301 310 T C -0.606 174.305 174.700 0.351 0.000 1.158 310 T CA -1.089 61.033 62.100 0.037 0.000 1.007 310 T CB 1.256 70.190 68.868 0.110 0.000 1.186 310 T HN 0.524 nan 8.240 nan 0.000 0.499 311 V N 1.945 121.970 119.914 0.185 0.000 2.881 311 V HA 0.543 4.663 4.120 -0.000 0.000 0.303 311 V C 0.333 176.510 176.094 0.139 0.000 1.070 311 V CA -0.038 62.322 62.300 0.100 0.000 1.074 311 V CB 1.544 33.332 31.823 -0.059 0.000 1.012 311 V HN 1.107 nan 8.190 nan 0.000 0.482 312 S N 1.902 117.604 115.700 0.004 0.000 2.542 312 S HA 0.343 4.813 4.470 -0.000 0.000 0.293 312 S C -0.302 174.253 174.600 -0.075 0.000 1.089 312 S CA -0.453 57.774 58.200 0.044 0.000 0.961 312 S CB 1.781 65.099 63.200 0.196 0.000 1.062 312 S HN 0.795 nan 8.310 nan 0.000 0.483 313 S N 2.836 118.517 115.700 -0.032 0.000 2.405 313 S HA 0.415 4.885 4.470 -0.000 0.000 0.291 313 S C -0.505 174.069 174.600 -0.042 0.000 1.137 313 S CA -0.561 57.610 58.200 -0.049 0.000 1.061 313 S CB -0.922 62.260 63.200 -0.029 0.000 1.001 313 S HN 0.497 nan 8.310 nan 0.000 0.507 314 L N 4.657 125.839 121.223 -0.069 0.000 2.334 314 L HA 0.561 4.901 4.340 -0.000 0.000 0.275 314 L C 0.011 176.854 176.870 -0.046 0.000 1.036 314 L CA -0.846 53.963 54.840 -0.052 0.000 0.807 314 L CB 1.447 43.461 42.059 -0.076 0.000 1.231 314 L HN 0.458 nan 8.230 nan 0.000 0.438 315 Q N 0.692 120.474 119.800 -0.030 0.000 2.331 315 Q HA 0.227 4.567 4.340 -0.000 0.000 0.267 315 Q C 0.248 176.238 176.000 -0.017 0.000 1.006 315 Q CA -0.429 55.358 55.803 -0.027 0.000 0.818 315 Q CB 2.058 30.782 28.738 -0.024 0.000 1.276 315 Q HN 0.783 nan 8.270 nan 0.000 0.450 316 c N 1.758 120.348 118.600 -0.018 0.000 2.419 316 c HA -0.105 4.465 4.570 -0.000 0.000 0.281 316 c C 2.113 176.218 174.090 0.025 0.000 1.336 316 c CA 0.233 56.561 56.329 -0.002 0.000 1.770 316 c CB -0.503 41.999 42.510 -0.013 0.000 1.929 316 c HN 0.781 nan 8.230 nan 0.000 0.509 317 N N 1.098 119.803 118.700 0.009 0.000 2.037 317 N HA -0.110 4.630 4.740 -0.000 0.000 0.196 317 N C 0.819 176.326 175.510 -0.005 0.000 1.034 317 N CA 1.284 54.337 53.050 0.005 0.000 0.861 317 N CB -0.234 38.242 38.487 -0.019 0.000 1.039 317 N HN 0.635 nan 8.380 nan 0.000 0.427 318 R N -0.525 119.960 120.500 -0.025 0.000 2.540 318 R HA 0.287 4.627 4.340 -0.000 0.000 0.287 318 R C -0.020 176.297 176.300 0.029 0.000 0.980 318 R CA -0.369 55.672 56.100 -0.098 0.000 0.966 318 R CB 0.584 30.834 30.300 -0.082 0.000 1.106 318 R HN 0.396 nan 8.270 nan 0.000 0.480 319 H N 0.385 119.448 119.070 -0.012 0.000 2.645 319 H HA 0.059 4.615 4.556 -0.000 0.000 0.300 319 H C -0.113 175.208 175.328 -0.011 0.000 1.065 319 H CA -0.167 55.873 56.048 -0.013 0.000 1.173 319 H CB 0.174 29.931 29.762 -0.009 0.000 1.383 319 H HN 0.161 nan 8.280 nan 0.000 0.566 320 K N 2.660 123.105 120.400 0.074 0.000 2.268 320 K HA 0.221 4.541 4.320 -0.000 0.000 0.276 320 K C -2.747 173.880 176.600 0.044 0.000 1.080 320 K CA -1.973 54.340 56.287 0.043 0.000 0.910 320 K CB 0.824 33.333 32.500 0.016 0.000 1.163 320 K HN 0.033 nan 8.250 nan 0.000 0.465 321 P HA 0.073 nan 4.420 nan 0.000 0.275 321 P C -1.210 176.169 177.300 0.130 0.000 1.266 321 P CA -0.561 62.572 63.100 0.054 0.000 0.793 321 P CB 0.327 32.038 31.700 0.019 0.000 1.074 322 W N 2.066 123.328 121.300 -0.062 0.000 2.304 322 W HA 0.161 4.821 4.660 -0.000 0.000 0.313 322 W C 1.294 177.779 176.519 -0.056 0.000 1.323 322 W CA -0.632 56.688 57.345 -0.041 0.000 1.223 322 W CB 0.192 29.663 29.460 0.018 0.000 1.237 322 W HN 0.369 nan 8.180 nan 0.000 0.535 323 R N 3.273 123.572 120.500 -0.335 0.000 2.096 323 R HA -0.240 4.100 4.340 -0.000 0.000 0.240 323 R C 1.449 177.349 176.300 -0.666 0.000 1.139 323 R CA 1.813 57.565 56.100 -0.581 0.000 0.952 323 R CB -0.621 29.117 30.300 -0.936 0.000 0.854 323 R HN 0.434 nan 8.270 nan 0.000 0.436 324 F N 0.224 119.637 119.950 -0.896 0.000 2.797 324 F HA 0.218 4.745 4.527 -0.000 0.000 0.302 324 F C 2.234 177.694 175.800 -0.567 0.000 1.130 324 F CA 0.213 57.754 58.000 -0.767 0.000 1.387 324 F CB -0.524 37.765 39.000 -1.184 0.000 1.107 324 F HN 0.093 nan 8.300 nan 0.000 0.577 325 G N -0.002 108.622 108.800 -0.293 0.000 2.433 325 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 325 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 325 G C 1.818 177.024 174.900 0.511 0.000 1.186 325 G CA 1.539 46.862 45.100 0.372 0.000 0.779 325 G HN 0.261 nan 8.290 nan 0.000 0.543 326 T N 0.518 115.298 114.554 0.377 0.000 2.720 326 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 326 T C 2.424 177.184 174.700 0.100 0.000 1.037 326 T CA 1.749 63.968 62.100 0.199 0.000 1.144 326 T CB -0.117 68.840 68.868 0.148 0.000 0.864 326 T HN 0.352 nan 8.240 nan 0.000 0.444 327 R N 0.366 120.963 120.500 0.162 0.000 2.073 327 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 327 R C 1.998 178.421 176.300 0.205 0.000 1.120 327 R CA 1.159 57.312 56.100 0.088 0.000 0.967 327 R CB -0.975 29.324 30.300 -0.001 0.000 0.862 327 R HN 0.323 nan 8.270 nan 0.000 0.436 328 F N 0.546 120.653 119.950 0.262 0.000 2.102 328 F HA -0.072 4.455 4.527 0.000 0.000 0.298 328 F C 1.989 177.880 175.800 0.152 0.000 1.105 328 F CA 1.734 59.923 58.000 0.315 0.000 1.239 328 F CB -0.745 38.486 39.000 0.385 0.000 0.991 328 F HN 0.115 nan 8.300 nan 0.000 0.474 329 M N -0.157 119.490 119.600 0.079 0.000 2.106 329 M HA -0.211 4.269 4.480 -0.000 0.000 0.259 329 M C 2.561 178.737 176.300 -0.206 0.000 1.068 329 M CA 2.016 57.201 55.300 -0.191 0.000 1.100 329 M CB -0.958 31.427 32.600 -0.358 0.000 1.351 329 M HN 0.190 nan 8.290 nan 0.000 0.404 330 S N -0.681 114.948 115.700 -0.119 0.000 2.383 330 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 330 S C 1.866 176.430 174.600 -0.061 0.000 1.026 330 S CA 1.102 59.239 58.200 -0.105 0.000 0.981 330 S CB -0.345 62.806 63.200 -0.082 0.000 0.818 330 S HN 0.574 nan 8.310 nan 0.000 0.472 331 L N 0.670 121.884 121.223 -0.014 0.000 2.093 331 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 331 L C 2.311 179.195 176.870 0.024 0.000 1.085 331 L CA 0.986 55.849 54.840 0.039 0.000 0.755 331 L CB -0.398 41.751 42.059 0.150 0.000 0.904 331 L HN 0.358 nan 8.230 nan 0.000 0.435 332 I N -0.283 120.226 120.570 -0.102 0.000 2.202 332 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 332 I C 2.405 178.489 176.117 -0.054 0.000 1.091 332 I CA 1.366 62.579 61.300 -0.145 0.000 1.368 332 I CB -0.220 37.541 38.000 -0.399 0.000 1.058 332 I HN 0.176 nan 8.210 nan 0.000 0.410 333 K N 0.525 120.849 120.400 -0.128 0.000 2.283 333 K HA -0.157 4.163 4.320 -0.000 0.000 0.202 333 K C 1.639 178.346 176.600 0.178 0.000 1.048 333 K CA 1.100 57.357 56.287 -0.050 0.000 0.948 333 K CB -0.084 32.332 32.500 -0.140 0.000 0.742 333 K HN 0.412 nan 8.250 nan 0.000 0.458 334 E N 0.478 120.760 120.200 0.137 0.000 2.478 334 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 334 E C 0.143 176.921 176.600 0.297 0.000 1.045 334 E CA -0.335 56.170 56.400 0.175 0.000 0.868 334 E CB 0.403 30.151 29.700 0.080 0.000 0.885 334 E HN 0.217 nan 8.360 nan 0.000 0.505 335 A N 1.001 124.016 122.820 0.325 0.000 2.366 335 A HA 0.252 4.572 4.320 -0.000 0.000 0.249 335 A C -0.634 177.227 177.584 0.461 0.000 1.084 335 A CA 0.064 52.310 52.037 0.348 0.000 0.794 335 A CB 0.240 19.413 19.000 0.290 0.000 1.034 335 A HN 0.158 nan 8.150 nan 0.000 0.491 336 H N -0.701 118.467 119.070 0.163 0.000 2.771 336 H HA 0.635 5.191 4.556 -0.000 0.000 0.361 336 H C -1.175 174.325 175.328 0.286 0.000 1.108 336 H CA -0.495 55.636 56.048 0.138 0.000 1.201 336 H CB 1.390 31.204 29.762 0.086 0.000 1.681 336 H HN 0.809 nan 8.280 nan 0.000 0.534 337 W N 3.294 124.622 121.300 0.046 0.000 3.571 337 W HA 0.231 4.891 4.660 -0.000 0.000 0.294 337 W C -1.453 175.067 176.519 0.002 0.000 1.257 337 W CA -0.547 56.827 57.345 0.047 0.000 1.206 337 W CB 1.992 31.493 29.460 0.068 0.000 1.325 337 W HN 0.505 nan 8.180 nan 0.000 0.546 338 E N 3.186 122.888 120.200 -0.830 0.000 2.046 338 E HA 0.417 4.767 4.350 -0.000 0.000 0.279 338 E C 0.357 176.367 176.600 -0.983 0.000 0.989 338 E CA -0.012 55.968 56.400 -0.701 0.000 0.798 338 E CB 1.548 30.936 29.700 -0.520 0.000 1.086 338 E HN 0.570 nan 8.360 nan 0.000 0.399 339 G N 1.354 109.910 108.800 -0.407 0.000 3.175 339 G HA2 0.327 4.287 3.960 -0.000 0.000 0.255 339 G HA3 0.327 4.287 3.960 -0.000 0.000 0.255 339 G C 0.953 175.832 174.900 -0.034 0.000 1.352 339 G CA -0.682 44.382 45.100 -0.060 0.000 1.037 339 G HN 0.447 nan 8.290 nan 0.000 0.556 340 L N -0.002 121.241 121.223 0.034 0.000 2.189 340 L HA -0.063 4.277 4.340 -0.000 0.000 0.214 340 L C 2.438 179.278 176.870 -0.049 0.000 1.097 340 L CA 1.862 56.672 54.840 -0.051 0.000 0.764 340 L CB -0.597 41.392 42.059 -0.117 0.000 0.900 340 L HN 0.636 nan 8.230 nan 0.000 0.436 341 T N -2.846 111.699 114.554 -0.014 0.000 3.243 341 T HA 0.538 4.888 4.350 -0.000 0.000 0.264 341 T C 0.741 175.428 174.700 -0.022 0.000 1.000 341 T CA 0.055 62.140 62.100 -0.026 0.000 0.901 341 T CB 0.356 69.206 68.868 -0.030 0.000 1.083 341 T HN 0.513 nan 8.240 nan 0.000 0.559 342 G N 2.016 110.792 108.800 -0.040 0.000 2.568 342 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.222 342 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.222 342 G C -0.581 174.280 174.900 -0.064 0.000 1.321 342 G CA -1.028 44.044 45.100 -0.046 0.000 0.893 342 G HN 0.678 nan 8.290 nan 0.000 0.569 343 R N -0.164 120.302 120.500 -0.057 0.000 2.480 343 R HA 0.277 4.617 4.340 -0.000 0.000 0.303 343 R C 0.257 176.504 176.300 -0.088 0.000 0.985 343 R CA 0.411 56.463 56.100 -0.080 0.000 1.051 343 R CB -0.072 30.183 30.300 -0.074 0.000 0.935 343 R HN 0.396 nan 8.270 nan 0.000 0.410 344 I N 2.012 122.512 120.570 -0.116 0.000 2.354 344 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 344 I C 0.267 176.128 176.117 -0.427 0.000 0.989 344 I CA -0.242 60.928 61.300 -0.216 0.000 1.188 344 I CB 2.019 39.966 38.000 -0.088 0.000 1.342 344 I HN 0.485 nan 8.210 nan 0.000 0.457 345 T N 6.291 120.489 114.554 -0.594 0.000 3.435 345 T HA 0.511 4.861 4.350 -0.000 0.000 0.344 345 T C -0.994 173.376 174.700 -0.551 0.000 1.211 345 T CA -0.402 61.302 62.100 -0.661 0.000 1.104 345 T CB 0.533 69.054 68.868 -0.579 0.000 1.196 345 T HN 0.217 nan 8.240 nan 0.000 0.471 346 F N 2.739 122.655 119.950 -0.056 0.000 2.408 346 F HA 0.565 5.092 4.527 -0.000 0.000 0.325 346 F C 1.025 176.821 175.800 -0.007 0.000 1.082 346 F CA -1.039 56.952 58.000 -0.015 0.000 1.032 346 F CB 0.773 39.756 39.000 -0.029 0.000 1.259 346 F HN 0.406 nan 8.300 nan 0.000 0.503 347 N N 1.330 120.154 118.700 0.208 0.000 2.430 347 N HA 0.104 4.844 4.740 -0.000 0.000 0.265 347 N C 0.792 176.346 175.510 0.073 0.000 1.100 347 N CA 0.109 53.225 53.050 0.110 0.000 0.961 347 N CB 0.814 39.359 38.487 0.097 0.000 1.075 347 N HN 0.485 nan 8.380 nan 0.000 0.478 348 K N 1.185 121.618 120.400 0.055 0.000 2.077 348 K HA -0.207 4.113 4.320 -0.000 0.000 0.213 348 K C 1.157 177.749 176.600 -0.013 0.000 1.051 348 K CA 1.962 58.262 56.287 0.022 0.000 0.929 348 K CB -0.066 32.446 32.500 0.019 0.000 0.715 348 K HN 0.586 nan 8.250 nan 0.000 0.451 349 T N 1.248 115.800 114.554 -0.004 0.000 2.622 349 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 349 T C 1.360 176.033 174.700 -0.045 0.000 1.047 349 T CA 2.006 64.096 62.100 -0.018 0.000 1.159 349 T CB -0.252 68.618 68.868 0.003 0.000 0.863 349 T HN 0.459 nan 8.240 nan 0.000 0.422 350 N N -0.383 118.295 118.700 -0.037 0.000 2.159 350 N HA 0.315 5.055 4.740 -0.000 0.000 0.217 350 N C 1.098 176.517 175.510 -0.151 0.000 1.223 350 N CA 0.547 53.553 53.050 -0.075 0.000 0.896 350 N CB 0.109 38.593 38.487 -0.005 0.000 1.064 350 N HN 0.434 nan 8.380 nan 0.000 0.518 351 G N 0.255 108.984 108.800 -0.118 0.000 2.155 351 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 351 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 351 G C -0.405 174.479 174.900 -0.028 0.000 0.983 351 G CA 0.463 45.455 45.100 -0.181 0.000 0.676 351 G HN 0.324 nan 8.290 nan 0.000 0.528 352 L N -0.462 120.816 121.223 0.093 0.000 2.357 352 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 352 L C 1.280 178.314 176.870 0.274 0.000 1.080 352 L CA -0.960 53.995 54.840 0.192 0.000 0.803 352 L CB 1.277 43.441 42.059 0.176 0.000 1.174 352 L HN 0.138 nan 8.230 nan 0.000 0.443 353 R N 0.962 121.643 120.500 0.302 0.000 2.429 353 R HA 0.065 4.404 4.340 -0.000 0.000 0.302 353 R C 0.783 177.265 176.300 0.303 0.000 1.268 353 R CA 0.078 56.323 56.100 0.242 0.000 1.090 353 R CB 0.224 30.613 30.300 0.149 0.000 1.102 353 R HN 0.831 nan 8.270 nan 0.000 0.522 354 T N -1.265 113.452 114.554 0.271 0.000 3.014 354 T HA 0.035 4.385 4.350 -0.000 0.000 0.250 354 T C 0.264 175.082 174.700 0.196 0.000 1.060 354 T CA -0.123 62.154 62.100 0.294 0.000 1.040 354 T CB 0.305 69.282 68.868 0.182 0.000 0.971 354 T HN 0.342 nan 8.240 nan 0.000 0.497 355 D N 0.871 121.352 120.400 0.136 0.000 2.408 355 D HA 0.554 5.194 4.640 -0.000 0.000 0.243 355 D C -0.783 175.539 176.300 0.037 0.000 1.075 355 D CA -0.979 52.978 54.000 -0.072 0.000 0.832 355 D CB 0.864 41.611 40.800 -0.087 0.000 1.162 355 D HN 0.392 nan 8.370 nan 0.000 0.515 356 F N 0.126 120.062 119.950 -0.024 0.000 2.779 356 F HA 0.572 5.099 4.527 -0.000 0.000 0.316 356 F C -1.422 174.377 175.800 -0.001 0.000 1.164 356 F CA -1.140 56.842 58.000 -0.031 0.000 0.924 356 F CB 0.997 39.984 39.000 -0.021 0.000 1.348 356 F HN -0.086 nan 8.300 nan 0.000 0.467 357 D N 1.886 122.432 120.400 0.242 0.000 2.391 357 D HA 0.598 5.237 4.640 -0.000 0.000 0.245 357 D C -0.911 175.545 176.300 0.261 0.000 1.069 357 D CA -0.060 54.029 54.000 0.148 0.000 0.831 357 D CB 2.282 43.110 40.800 0.046 0.000 1.204 357 D HN 0.541 nan 8.370 nan 0.000 0.503 358 L N 1.857 123.255 121.223 0.292 0.000 2.329 358 L HA 0.368 4.708 4.340 -0.000 0.000 0.279 358 L C 0.125 177.132 176.870 0.229 0.000 1.014 358 L CA -0.998 54.017 54.840 0.291 0.000 0.814 358 L CB 1.715 43.989 42.059 0.358 0.000 1.257 358 L HN 0.112 nan 8.230 nan 0.000 0.424 359 D N 1.675 122.167 120.400 0.154 0.000 2.302 359 D HA 0.185 4.825 4.640 -0.000 0.000 0.248 359 D C -0.463 175.917 176.300 0.133 0.000 1.094 359 D CA 0.028 54.084 54.000 0.093 0.000 0.897 359 D CB 2.788 43.587 40.800 -0.001 0.000 1.200 359 D HN 0.119 nan 8.370 nan 0.000 0.429 360 V N 4.021 123.970 119.914 0.058 0.000 2.370 360 V HA 0.478 4.598 4.120 -0.000 0.000 0.283 360 V C -0.276 175.768 176.094 -0.084 0.000 1.023 360 V CA -0.529 61.730 62.300 -0.068 0.000 0.857 360 V CB 0.606 32.347 31.823 -0.137 0.000 0.985 360 V HN 0.422 nan 8.190 nan 0.000 0.443 361 I N 4.090 124.605 120.570 -0.092 0.000 2.530 361 I HA 0.849 5.019 4.170 -0.000 0.000 0.297 361 I C -0.279 175.860 176.117 0.038 0.000 1.011 361 I CA -0.285 61.004 61.300 -0.018 0.000 1.107 361 I CB 2.182 40.180 38.000 -0.004 0.000 1.285 361 I HN 0.521 nan 8.210 nan 0.000 0.436 362 S N 4.025 119.772 115.700 0.078 0.000 2.569 362 S HA 0.593 5.063 4.470 -0.000 0.000 0.280 362 S C -1.072 173.587 174.600 0.098 0.000 1.111 362 S CA -0.636 57.635 58.200 0.118 0.000 0.887 362 S CB 1.943 65.225 63.200 0.137 0.000 1.095 362 S HN 0.663 nan 8.310 nan 0.000 0.476 363 L N 4.532 125.811 121.223 0.094 0.000 2.325 363 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 363 L C -0.323 176.565 176.870 0.029 0.000 1.089 363 L CA 0.412 55.290 54.840 0.063 0.000 0.836 363 L CB -0.102 42.002 42.059 0.074 0.000 1.184 363 L HN 0.457 nan 8.230 nan 0.000 0.444 364 K N 3.415 123.826 120.400 0.018 0.000 2.210 364 K HA 0.191 4.511 4.320 -0.000 0.000 0.236 364 K C 0.564 177.141 176.600 -0.037 0.000 1.016 364 K CA -0.608 55.679 56.287 -0.000 0.000 0.913 364 K CB 1.017 33.525 32.500 0.013 0.000 1.141 364 K HN 0.609 nan 8.250 nan 0.000 0.462 365 E N 0.951 121.123 120.200 -0.047 0.000 2.209 365 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 365 E C 0.518 177.027 176.600 -0.151 0.000 0.993 365 E CA 1.452 57.786 56.400 -0.109 0.000 0.819 365 E CB 0.301 29.980 29.700 -0.035 0.000 0.745 365 E HN 0.433 nan 8.360 nan 0.000 0.477 366 E N -0.520 119.639 120.200 -0.068 0.000 2.358 366 E HA 0.126 4.476 4.350 -0.000 0.000 0.195 366 E C 0.548 177.113 176.600 -0.058 0.000 1.010 366 E CA 0.691 57.062 56.400 -0.048 0.000 0.856 366 E CB 0.709 30.407 29.700 -0.002 0.000 0.795 366 E HN 0.385 nan 8.360 nan 0.000 0.504 367 G N -0.861 107.903 108.800 -0.060 0.000 2.293 367 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.282 367 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.282 367 G C -1.453 173.463 174.900 0.026 0.000 1.299 367 G CA -0.994 44.083 45.100 -0.038 0.000 1.018 367 G HN 0.017 nan 8.290 nan 0.000 0.478 368 L N 1.331 122.601 121.223 0.077 0.000 2.319 368 L HA 0.544 4.884 4.340 -0.000 0.000 0.280 368 L C 0.485 177.486 176.870 0.219 0.000 1.099 368 L CA -0.048 54.895 54.840 0.171 0.000 0.828 368 L CB 0.901 43.122 42.059 0.269 0.000 1.150 368 L HN 0.553 nan 8.230 nan 0.000 0.442 369 E N 2.744 123.018 120.200 0.123 0.000 2.393 369 E HA 0.295 4.645 4.350 -0.000 0.000 0.273 369 E C -1.227 175.389 176.600 0.027 0.000 0.918 369 E CA -1.133 55.312 56.400 0.075 0.000 0.773 369 E CB 2.790 32.526 29.700 0.060 0.000 1.275 369 E HN 0.323 nan 8.360 nan 0.000 0.451 370 K N 2.220 122.615 120.400 -0.008 0.000 2.298 370 K HA 0.192 4.512 4.320 -0.000 0.000 0.280 370 K C 0.582 177.180 176.600 -0.004 0.000 1.032 370 K CA 0.142 56.414 56.287 -0.025 0.000 0.958 370 K CB 0.316 32.791 32.500 -0.042 0.000 0.978 370 K HN 0.617 nan 8.250 nan 0.000 0.472 371 I N 0.089 120.654 120.570 -0.009 0.000 4.225 371 I HA 0.447 4.617 4.170 -0.000 0.000 0.327 371 I C 0.309 176.403 176.117 -0.039 0.000 1.422 371 I CA -0.502 60.797 61.300 -0.002 0.000 1.150 371 I CB 0.983 39.004 38.000 0.033 0.000 1.192 371 I HN 0.720 nan 8.210 nan 0.000 0.440 372 G N 1.199 109.971 108.800 -0.047 0.000 2.335 372 G HA2 0.484 4.444 3.960 -0.000 0.000 0.291 372 G HA3 0.484 4.444 3.960 -0.000 0.000 0.291 372 G C -1.047 173.842 174.900 -0.018 0.000 1.261 372 G CA 0.182 45.246 45.100 -0.061 0.000 0.871 372 G HN 0.307 nan 8.290 nan 0.000 0.491 373 T N -3.419 111.136 114.554 0.001 0.000 2.816 373 T HA 0.685 5.035 4.350 -0.000 0.000 0.299 373 T C -1.886 172.911 174.700 0.162 0.000 1.230 373 T CA -0.536 61.607 62.100 0.072 0.000 1.007 373 T CB 2.639 71.517 68.868 0.017 0.000 1.289 373 T HN 1.460 nan 8.240 nan 0.000 0.508 374 W N 1.705 123.002 121.300 -0.005 0.000 3.138 374 W HA 0.560 5.220 4.660 -0.000 0.000 0.331 374 W C -2.039 174.409 176.519 -0.118 0.000 1.166 374 W CA -0.364 56.952 57.345 -0.049 0.000 1.212 374 W CB 1.673 31.136 29.460 0.004 0.000 1.399 374 W HN 1.172 nan 8.180 nan 0.000 0.514 375 D N 3.552 123.373 120.400 -0.965 0.000 2.655 375 D HA 0.449 5.089 4.640 -0.000 0.000 0.229 375 D C -2.528 172.761 176.300 -1.686 0.000 1.229 375 D CA -1.756 51.592 54.000 -1.086 0.000 0.807 375 D CB 2.355 42.844 40.800 -0.520 0.000 1.514 375 D HN 0.038 nan 8.370 nan 0.000 0.444 376 P HA -0.025 nan 4.420 nan 0.000 0.221 376 P C 0.900 177.851 177.300 -0.582 0.000 1.145 376 P CA 1.486 64.009 63.100 -0.962 0.000 0.795 376 P CB 0.152 31.584 31.700 -0.447 0.000 0.775 377 A N -1.565 120.959 122.820 -0.492 0.000 2.195 377 A HA 0.116 4.436 4.320 -0.000 0.000 0.210 377 A C 1.929 179.338 177.584 -0.291 0.000 1.165 377 A CA 0.999 52.851 52.037 -0.307 0.000 0.806 377 A CB -0.398 18.465 19.000 -0.228 0.000 0.847 377 A HN 0.095 nan 8.150 nan 0.000 0.482 378 S N -1.812 113.652 115.700 -0.393 0.000 2.549 378 S HA 0.449 4.919 4.470 -0.000 0.000 0.225 378 S C 1.227 175.642 174.600 -0.308 0.000 1.039 378 S CA 0.462 58.482 58.200 -0.299 0.000 0.942 378 S CB 0.408 63.446 63.200 -0.270 0.000 0.881 378 S HN 1.445 nan 8.310 nan 0.000 0.503 379 G N 2.242 110.748 108.800 -0.490 0.000 2.547 379 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.271 379 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.271 379 G C -0.406 174.324 174.900 -0.284 0.000 1.209 379 G CA -0.214 44.672 45.100 -0.357 0.000 0.959 379 G HN 0.392 nan 8.290 nan 0.000 0.563 380 L N 0.918 122.126 121.223 -0.024 0.000 2.395 380 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 380 L C 0.161 176.964 176.870 -0.111 0.000 1.133 380 L CA -0.578 54.245 54.840 -0.028 0.000 0.812 380 L CB 0.910 42.890 42.059 -0.130 0.000 1.125 380 L HN 0.468 nan 8.230 nan 0.000 0.452 381 N N 2.885 121.520 118.700 -0.108 0.000 2.813 381 N HA 0.270 5.010 4.740 -0.000 0.000 0.282 381 N C -0.827 174.616 175.510 -0.112 0.000 1.748 381 N CA -0.376 52.613 53.050 -0.101 0.000 0.860 381 N CB 0.603 39.039 38.487 -0.084 0.000 1.204 381 N HN 0.404 nan 8.380 nan 0.000 0.490 382 M N 0.561 120.057 119.600 -0.174 0.000 2.238 382 M HA 0.161 4.641 4.480 -0.000 0.000 0.347 382 M C 0.686 176.945 176.300 -0.068 0.000 1.173 382 M CA 0.079 55.267 55.300 -0.188 0.000 1.147 382 M CB -0.204 32.165 32.600 -0.384 0.000 1.547 382 M HN 0.206 nan 8.290 nan 0.000 0.455 383 T N 0.205 114.736 114.554 -0.038 0.000 3.262 383 T HA 0.496 4.846 4.350 -0.000 0.000 0.374 383 T C 0.154 174.869 174.700 0.025 0.000 1.504 383 T CA -0.810 61.287 62.100 -0.005 0.000 1.158 383 T CB -0.081 68.781 68.868 -0.009 0.000 1.157 383 T HN 0.550 nan 8.240 nan 0.000 0.644 384 E N 0.000 120.229 120.200 0.048 0.000 2.725 384 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 384 E CA 0.000 56.444 56.400 0.074 0.000 0.976 384 E CB 0.000 29.758 29.700 0.097 0.000 0.812 384 E HN 0.000 nan 8.360 nan 0.000 0.440