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_A 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 IEKWSMEXXX XXXKPDSGLL 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 0.000 174.723 174.700 0.038 0.000 1.109 2 T CA 0.000 62.111 62.100 0.018 0.000 1.349 2 T CB 0.000 68.882 68.868 0.024 0.000 0.612 3 H N 0.216 119.254 119.070 -0.054 0.000 2.815 3 H HA 0.584 5.140 4.556 -0.000 0.000 0.350 3 H C -1.175 174.103 175.328 -0.084 0.000 1.080 3 H CA 0.307 56.314 56.048 -0.068 0.000 1.433 3 H CB 0.568 30.287 29.762 -0.072 0.000 1.432 3 H HN 0.480 nan 8.280 nan 0.000 0.592 4 V N 6.111 125.699 119.914 -0.542 0.000 2.760 4 V HA 0.249 4.369 4.120 -0.000 0.000 0.309 4 V C -0.934 174.850 176.094 -0.517 0.000 1.077 4 V CA -0.772 61.263 62.300 -0.441 0.000 0.910 4 V CB 2.061 33.740 31.823 -0.240 0.000 1.008 4 V HN 0.536 nan 8.190 nan 0.000 0.424 5 L N 4.240 125.205 121.223 -0.429 0.000 2.436 5 L HA 0.670 5.010 4.340 -0.000 0.000 0.268 5 L C -0.484 176.174 176.870 -0.355 0.000 0.974 5 L CA -0.301 54.311 54.840 -0.380 0.000 0.826 5 L CB 1.898 43.713 42.059 -0.406 0.000 1.291 5 L HN 0.712 nan 8.230 nan 0.000 0.406 6 R N 3.513 123.880 120.500 -0.222 0.000 2.338 6 R HA 0.580 4.920 4.340 -0.000 0.000 0.317 6 R C -1.500 174.852 176.300 0.087 0.000 0.968 6 R CA -0.506 55.527 56.100 -0.112 0.000 0.849 6 R CB 0.791 31.066 30.300 -0.043 0.000 1.128 6 R HN 0.416 nan 8.270 nan 0.000 0.448 7 F N 1.102 121.183 119.950 0.219 0.000 2.432 7 F HA 0.521 5.048 4.527 0.000 0.000 0.329 7 F C 1.057 177.084 175.800 0.377 0.000 1.076 7 F CA -1.038 57.181 58.000 0.365 0.000 1.018 7 F CB 1.834 41.148 39.000 0.522 0.000 1.201 7 F HN 0.596 nan 8.300 nan 0.000 0.489 8 G N -0.296 108.818 108.800 0.524 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 -0.770 174.212 174.900 0.136 0.000 1.142 8 G CA -0.812 44.455 45.100 0.280 0.000 0.902 8 G HN 0.897 nan 8.290 nan 0.000 0.491 9 G N -0.270 108.454 108.800 -0.126 0.000 2.687 9 G HA2 0.571 4.531 3.960 -0.000 0.000 0.301 9 G HA3 0.571 4.531 3.960 -0.000 0.000 0.301 9 G C -0.999 173.477 174.900 -0.705 0.000 1.416 9 G CA -0.552 44.142 45.100 -0.677 0.000 1.005 9 G HN 0.623 nan 8.290 nan 0.000 0.509 10 I N 1.829 121.774 120.570 -1.042 0.000 2.439 10 I HA 0.386 4.556 4.170 -0.000 0.000 0.283 10 I C -1.206 174.376 176.117 -0.892 0.000 1.023 10 I CA -0.533 60.339 61.300 -0.713 0.000 1.100 10 I CB 1.657 39.436 38.000 -0.368 0.000 1.238 10 I HN 0.233 nan 8.210 nan 0.000 0.445 11 F N 3.820 123.676 119.950 -0.157 0.000 2.482 11 F HA 0.463 4.990 4.527 -0.000 0.000 0.331 11 F C 0.447 176.137 175.800 -0.184 0.000 1.115 11 F CA -0.773 57.146 58.000 -0.135 0.000 0.955 11 F CB 1.565 40.492 39.000 -0.122 0.000 1.136 11 F HN 0.372 nan 8.300 nan 0.000 0.452 12 E N 2.479 122.711 120.200 0.053 0.000 2.266 12 E HA 0.433 4.783 4.350 -0.000 0.000 0.277 12 E C -1.381 175.261 176.600 0.071 0.000 1.018 12 E CA -0.502 55.878 56.400 -0.033 0.000 0.840 12 E CB 1.242 30.900 29.700 -0.070 0.000 1.082 12 E HN 0.498 nan 8.360 nan 0.000 0.395 13 Y N -0.239 120.034 120.300 -0.044 0.000 2.656 13 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 13 Y C -1.859 174.006 175.900 -0.057 0.000 1.179 13 Y CA -1.612 56.467 58.100 -0.035 0.000 1.050 13 Y CB -0.044 38.421 38.460 0.009 0.000 1.308 13 Y HN 0.190 nan 8.280 nan 0.000 0.456 14 V N 2.395 122.327 119.914 0.030 0.000 2.581 14 V HA 0.464 4.584 4.120 -0.000 0.000 0.303 14 V C 0.350 176.276 176.094 -0.279 0.000 1.041 14 V CA -0.076 62.171 62.300 -0.089 0.000 0.907 14 V CB 1.035 32.832 31.823 -0.044 0.000 0.994 14 V HN 0.966 nan 8.190 nan 0.000 0.442 15 E N 1.608 121.662 120.200 -0.243 0.000 3.130 15 E HA -0.247 4.103 4.350 -0.000 0.000 0.381 15 E C 0.302 176.602 176.600 -0.500 0.000 1.488 15 E CA 1.542 57.783 56.400 -0.265 0.000 1.362 15 E CB -1.104 28.490 29.700 -0.176 0.000 1.656 15 E HN 0.780 nan 8.360 nan 0.000 0.504 16 S N -1.342 114.087 115.700 -0.452 0.000 3.255 16 S HA 0.608 5.078 4.470 -0.000 0.000 0.305 16 S C 0.240 174.642 174.600 -0.330 0.000 1.067 16 S CA -0.530 57.400 58.200 -0.450 0.000 0.966 16 S CB 0.990 64.085 63.200 -0.175 0.000 1.366 16 S HN 0.683 nan 8.310 nan 0.000 0.717 17 G N 1.600 110.341 108.800 -0.099 0.000 2.744 17 G HA2 0.395 4.355 3.960 -0.000 0.000 0.257 17 G HA3 0.395 4.355 3.960 -0.000 0.000 0.257 17 G C -2.303 172.577 174.900 -0.035 0.000 1.244 17 G CA -0.445 44.651 45.100 -0.007 0.000 0.916 17 G HN 0.423 nan 8.290 nan 0.000 0.564 18 P HA 0.195 nan 4.420 nan 0.000 0.302 18 P C 0.418 177.749 177.300 0.052 0.000 1.301 18 P CA -0.511 62.596 63.100 0.013 0.000 0.745 18 P CB 0.335 32.029 31.700 -0.009 0.000 1.331 19 M N -0.636 118.984 119.600 0.034 0.000 2.240 19 M HA 0.293 4.773 4.480 -0.000 0.000 0.333 19 M C 0.958 177.280 176.300 0.037 0.000 1.110 19 M CA 0.187 55.509 55.300 0.036 0.000 1.173 19 M CB 0.199 32.789 32.600 -0.016 0.000 1.458 19 M HN 0.392 nan 8.290 nan 0.000 0.458 20 G N 0.309 109.141 108.800 0.052 0.000 2.528 20 G HA2 0.490 4.450 3.960 -0.000 0.000 0.289 20 G HA3 0.490 4.450 3.960 -0.000 0.000 0.289 20 G C 0.687 175.640 174.900 0.090 0.000 1.192 20 G CA -0.116 45.034 45.100 0.082 0.000 0.921 20 G HN 0.899 nan 8.290 nan 0.000 0.512 21 A N -0.163 122.759 122.820 0.171 0.000 1.883 21 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 21 A C 2.066 179.807 177.584 0.261 0.000 1.186 21 A CA 2.262 54.483 52.037 0.306 0.000 0.624 21 A CB -0.579 18.609 19.000 0.313 0.000 0.822 21 A HN 0.738 nan 8.150 nan 0.000 0.444 22 E N -0.885 119.413 120.200 0.163 0.000 2.031 22 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 22 E C 2.115 178.650 176.600 -0.108 0.000 0.994 22 E CA 1.307 57.795 56.400 0.147 0.000 0.800 22 E CB -0.151 29.711 29.700 0.269 0.000 0.752 22 E HN 0.764 nan 8.360 nan 0.000 0.447 23 E N 0.357 120.223 120.200 -0.557 0.000 2.204 23 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 23 E C 2.026 178.410 176.600 -0.360 0.000 0.990 23 E CA 0.581 56.240 56.400 -1.235 0.000 0.821 23 E CB 0.034 29.050 29.700 -1.141 0.000 0.750 23 E HN 0.243 nan 8.360 nan 0.000 0.477 24 L N 0.061 121.248 121.223 -0.059 0.000 2.044 24 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 24 L C 2.589 179.681 176.870 0.371 0.000 1.075 24 L CA 1.055 55.967 54.840 0.119 0.000 0.747 24 L CB -0.351 41.760 42.059 0.087 0.000 0.903 24 L HN 0.199 nan 8.230 nan 0.000 0.435 25 A N -0.542 122.570 122.820 0.487 0.000 1.972 25 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 25 A C 2.101 179.926 177.584 0.403 0.000 1.169 25 A CA 1.369 53.718 52.037 0.520 0.000 0.635 25 A CB -0.759 18.388 19.000 0.245 0.000 0.810 25 A HN 0.434 nan 8.150 nan 0.000 0.446 26 F N 0.672 120.669 119.950 0.078 0.000 2.075 26 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 26 F C 2.381 178.106 175.800 -0.125 0.000 1.113 26 F CA 1.983 59.945 58.000 -0.064 0.000 1.218 26 F CB -0.311 38.651 39.000 -0.063 0.000 0.984 26 F HN 0.107 nan 8.300 nan 0.000 0.472 27 R N -0.789 119.644 120.500 -0.111 0.000 2.081 27 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 27 R C 2.422 178.732 176.300 0.016 0.000 1.131 27 R CA 1.903 57.872 56.100 -0.219 0.000 0.960 27 R CB -0.974 29.314 30.300 -0.020 0.000 0.856 27 R HN 0.439 nan 8.270 nan 0.000 0.436 28 F N 1.119 121.099 119.950 0.050 0.000 2.171 28 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 28 F C 2.279 178.176 175.800 0.162 0.000 1.090 28 F CA 1.163 59.271 58.000 0.179 0.000 1.293 28 F CB -0.024 39.200 39.000 0.373 0.000 1.013 28 F HN 0.039 nan 8.300 nan 0.000 0.486 29 A N -0.199 122.594 122.820 -0.045 0.000 1.873 29 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 29 A C 2.201 179.520 177.584 -0.442 0.000 1.186 29 A CA 1.726 53.500 52.037 -0.439 0.000 0.616 29 A CB -1.283 17.382 19.000 -0.558 0.000 0.823 29 A HN 0.250 nan 8.150 nan 0.000 0.442 30 V N 1.047 120.721 119.914 -0.401 0.000 2.332 30 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 30 V C 2.304 178.302 176.094 -0.159 0.000 1.055 30 V CA 2.300 64.420 62.300 -0.300 0.000 1.038 30 V CB -1.046 30.611 31.823 -0.277 0.000 0.651 30 V HN 0.557 nan 8.190 nan 0.000 0.450 31 N N -0.158 118.494 118.700 -0.079 0.000 2.166 31 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 31 N C 1.914 177.389 175.510 -0.059 0.000 1.019 31 N CA 1.834 54.876 53.050 -0.013 0.000 0.856 31 N CB -0.680 37.859 38.487 0.087 0.000 0.993 31 N HN 0.435 nan 8.380 nan 0.000 0.426 32 T N 1.345 115.813 114.554 -0.143 0.000 2.674 32 T HA 0.024 4.374 4.350 -0.000 0.000 0.265 32 T C 2.036 176.684 174.700 -0.088 0.000 1.039 32 T CA 0.738 62.762 62.100 -0.126 0.000 1.150 32 T CB -0.231 68.520 68.868 -0.194 0.000 0.864 32 T HN 0.159 nan 8.240 nan 0.000 0.427 33 I N 1.485 121.944 120.570 -0.185 0.000 2.286 33 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 33 I C 2.443 178.494 176.117 -0.111 0.000 1.115 33 I CA 0.857 62.041 61.300 -0.194 0.000 1.392 33 I CB -0.394 37.376 38.000 -0.384 0.000 1.065 33 I HN 0.173 nan 8.210 nan 0.000 0.418 34 N N 1.121 119.756 118.700 -0.107 0.000 2.104 34 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 34 N C 1.846 177.335 175.510 -0.036 0.000 1.024 34 N CA 1.320 54.327 53.050 -0.072 0.000 0.853 34 N CB -0.266 38.181 38.487 -0.067 0.000 1.008 34 N HN 0.381 nan 8.380 nan 0.000 0.424 35 R N 0.537 121.025 120.500 -0.021 0.000 2.193 35 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 35 R C 0.615 176.925 176.300 0.018 0.000 1.055 35 R CA -0.073 56.030 56.100 0.004 0.000 0.995 35 R CB -0.400 29.910 30.300 0.018 0.000 0.893 35 R HN 0.279 nan 8.270 nan 0.000 0.459 36 N N 1.837 120.549 118.700 0.021 0.000 2.454 36 N HA -0.048 4.692 4.740 -0.000 0.000 0.260 36 N C 0.395 175.926 175.510 0.034 0.000 1.218 36 N CA 0.305 53.383 53.050 0.045 0.000 0.904 36 N CB 0.674 39.203 38.487 0.071 0.000 1.065 36 N HN 0.165 nan 8.380 nan 0.000 0.462 37 R N 1.751 122.276 120.500 0.042 0.000 2.397 37 R HA 0.066 4.406 4.340 -0.000 0.000 0.241 37 R C 0.972 177.298 176.300 0.044 0.000 0.914 37 R CA 0.134 56.255 56.100 0.034 0.000 1.071 37 R CB 0.410 30.728 30.300 0.030 0.000 1.116 37 R HN 0.510 nan 8.270 nan 0.000 0.524 38 T N 0.874 115.465 114.554 0.062 0.000 3.010 38 T HA 0.083 4.433 4.350 -0.000 0.000 0.252 38 T C 0.181 174.931 174.700 0.084 0.000 1.047 38 T CA 0.343 62.488 62.100 0.075 0.000 1.140 38 T CB 0.187 69.112 68.868 0.096 0.000 0.885 38 T HN -0.067 nan 8.240 nan 0.000 0.464 39 L N 2.450 123.724 121.223 0.085 0.000 2.282 39 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 39 L C -0.495 176.387 176.870 0.020 0.000 1.033 39 L CA -0.580 54.301 54.840 0.067 0.000 0.807 39 L CB 0.064 42.170 42.059 0.078 0.000 1.209 39 L HN 0.193 nan 8.230 nan 0.000 0.423 40 L N 7.083 128.319 121.223 0.021 0.000 3.844 40 L HA -0.233 4.107 4.340 -0.000 0.000 0.580 40 L C -1.609 175.266 176.870 0.009 0.000 1.156 40 L CA -0.428 54.419 54.840 0.011 0.000 0.848 40 L CB -0.766 41.280 42.059 -0.022 0.000 1.283 40 L HN 0.585 nan 8.230 nan 0.000 0.803 41 P HA -0.089 nan 4.420 nan 0.000 0.214 41 P C 1.017 178.325 177.300 0.013 0.000 1.162 41 P CA 1.272 64.383 63.100 0.018 0.000 0.874 41 P CB 0.136 31.850 31.700 0.023 0.000 0.784 42 N N -1.361 117.351 118.700 0.020 0.000 2.322 42 N HA 0.053 4.793 4.740 -0.000 0.000 0.194 42 N C -0.180 175.360 175.510 0.050 0.000 1.126 42 N CA 0.643 53.708 53.050 0.025 0.000 0.845 42 N CB 0.083 38.580 38.487 0.017 0.000 0.976 42 N HN 0.201 nan 8.380 nan 0.000 0.475 43 T N 0.080 114.657 114.554 0.039 0.000 2.829 43 T HA 0.375 4.725 4.350 -0.000 0.000 0.280 43 T C -0.068 174.595 174.700 -0.061 0.000 0.999 43 T CA -0.390 61.727 62.100 0.027 0.000 0.983 43 T CB 2.479 71.392 68.868 0.074 0.000 0.968 43 T HN -0.226 nan 8.240 nan 0.000 0.446 44 T N 3.563 118.044 114.554 -0.121 0.000 2.815 44 T HA 0.458 4.808 4.350 -0.000 0.000 0.289 44 T C 0.039 174.616 174.700 -0.205 0.000 1.000 44 T CA -0.589 61.428 62.100 -0.138 0.000 0.958 44 T CB 0.343 69.145 68.868 -0.110 0.000 0.944 44 T HN 0.375 nan 8.240 nan 0.000 0.442 45 L N 2.828 123.921 121.223 -0.218 0.000 2.397 45 L HA 0.561 4.901 4.340 -0.000 0.000 0.271 45 L C 0.888 177.629 176.870 -0.216 0.000 1.148 45 L CA -0.258 54.404 54.840 -0.296 0.000 0.825 45 L CB 1.096 42.952 42.059 -0.337 0.000 1.117 45 L HN 0.534 nan 8.230 nan 0.000 0.456 46 T N 1.423 115.841 114.554 -0.227 0.000 2.887 46 T HA 0.727 5.077 4.350 -0.000 0.000 0.292 46 T C -1.488 173.189 174.700 -0.037 0.000 1.087 46 T CA -0.395 61.586 62.100 -0.199 0.000 1.009 46 T CB 1.427 70.173 68.868 -0.204 0.000 1.203 46 T HN 0.456 nan 8.240 nan 0.000 0.518 47 Y N -0.271 120.043 120.300 0.023 0.000 2.624 47 Y HA 0.733 5.283 4.550 0.000 0.000 0.334 47 Y C -1.498 174.495 175.900 0.155 0.000 1.155 47 Y CA -1.471 56.727 58.100 0.163 0.000 1.046 47 Y CB 0.828 39.487 38.460 0.332 0.000 1.316 47 Y HN 0.564 nan 8.280 nan 0.000 0.457 48 D N 1.293 121.929 120.400 0.394 0.000 2.217 48 D HA 0.567 5.207 4.640 -0.000 0.000 0.243 48 D C -0.916 175.593 176.300 0.348 0.000 1.054 48 D CA -0.153 54.016 54.000 0.282 0.000 0.838 48 D CB 1.644 42.527 40.800 0.139 0.000 1.162 48 D HN 0.846 nan 8.370 nan 0.000 0.472 49 T N 1.253 116.003 114.554 0.326 0.000 2.829 49 T HA 0.580 4.930 4.350 -0.000 0.000 0.280 49 T C -0.584 174.198 174.700 0.137 0.000 0.999 49 T CA -1.012 61.246 62.100 0.262 0.000 0.983 49 T CB 1.656 70.738 68.868 0.357 0.000 0.968 49 T HN 0.230 nan 8.240 nan 0.000 0.446 50 Q N 1.868 121.703 119.800 0.057 0.000 2.375 50 Q HA 0.479 4.819 4.340 -0.000 0.000 0.271 50 Q C -0.901 175.066 176.000 -0.054 0.000 1.074 50 Q CA -0.736 55.058 55.803 -0.015 0.000 0.808 50 Q CB 3.219 31.917 28.738 -0.066 0.000 1.327 50 Q HN 0.718 nan 8.270 nan 0.000 0.441 51 K N 2.138 122.466 120.400 -0.120 0.000 2.207 51 K HA 0.708 5.028 4.320 -0.000 0.000 0.255 51 K C -0.071 176.340 176.600 -0.316 0.000 0.941 51 K CA -0.494 55.609 56.287 -0.306 0.000 0.825 51 K CB 1.631 33.822 32.500 -0.515 0.000 1.119 51 K HN 0.574 nan 8.250 nan 0.000 0.430 52 I N -1.868 118.494 120.570 -0.347 0.000 3.074 52 I HA 0.468 4.638 4.170 -0.000 0.000 0.310 52 I C -0.555 175.499 176.117 -0.105 0.000 1.153 52 I CA -1.204 59.985 61.300 -0.185 0.000 0.993 52 I CB 1.749 39.671 38.000 -0.129 0.000 1.237 52 I HN 0.333 nan 8.210 nan 0.000 0.443 53 N N 2.063 120.771 118.700 0.012 0.000 2.453 53 N HA 0.179 4.919 4.740 -0.000 0.000 0.253 53 N C -0.807 174.679 175.510 -0.040 0.000 1.252 53 N CA -0.250 52.840 53.050 0.066 0.000 0.917 53 N CB 0.969 39.502 38.487 0.077 0.000 1.117 53 N HN 0.702 nan 8.380 nan 0.000 0.442 54 L N 4.656 125.803 121.223 -0.128 0.000 2.410 54 L HA 0.113 4.453 4.340 -0.000 0.000 0.273 54 L C -0.450 176.235 176.870 -0.309 0.000 1.144 54 L CA 0.481 55.047 54.840 -0.456 0.000 0.863 54 L CB -0.982 40.593 42.059 -0.806 0.000 1.140 54 L HN 0.621 nan 8.230 nan 0.000 0.463 55 Y N 1.607 121.900 120.300 -0.010 0.000 4.912 55 Y HA -0.205 4.345 4.550 -0.000 0.000 0.252 55 Y C 0.391 176.312 175.900 0.035 0.000 0.965 55 Y CA 0.537 58.648 58.100 0.019 0.000 1.978 55 Y CB -2.367 36.105 38.460 0.020 0.000 1.477 55 Y HN 0.722 nan 8.280 nan 0.000 0.606 56 D N 0.786 121.266 120.400 0.133 0.000 2.524 56 D HA 0.361 5.001 4.640 -0.000 0.000 0.222 56 D C 1.109 177.470 176.300 0.102 0.000 1.142 56 D CA 0.652 54.725 54.000 0.122 0.000 0.973 56 D CB 0.485 41.342 40.800 0.094 0.000 1.025 56 D HN 0.273 nan 8.370 nan 0.000 0.519 57 S N 2.691 118.463 115.700 0.121 0.000 2.402 57 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 57 S C 1.953 176.632 174.600 0.132 0.000 1.021 57 S CA 0.139 58.395 58.200 0.092 0.000 0.974 57 S CB -0.487 62.761 63.200 0.080 0.000 0.800 57 S HN 0.416 nan 8.310 nan 0.000 0.484 58 F N 2.834 122.782 119.950 -0.004 0.000 2.065 58 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 58 F C 2.493 178.283 175.800 -0.018 0.000 1.112 58 F CA 1.901 59.894 58.000 -0.010 0.000 1.212 58 F CB -0.890 38.110 39.000 -0.001 0.000 0.975 58 F HN 0.334 nan 8.300 nan 0.000 0.476 59 E N -0.274 119.861 120.200 -0.108 0.000 2.072 59 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 59 E C 2.297 178.794 176.600 -0.173 0.000 0.985 59 E CA 0.902 57.164 56.400 -0.230 0.000 0.801 59 E CB -0.290 29.343 29.700 -0.112 0.000 0.750 59 E HN 0.433 nan 8.360 nan 0.000 0.452 60 A N 0.498 123.260 122.820 -0.097 0.000 1.940 60 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 60 A C 2.348 179.862 177.584 -0.117 0.000 1.176 60 A CA 1.827 53.803 52.037 -0.102 0.000 0.631 60 A CB -0.498 18.460 19.000 -0.071 0.000 0.814 60 A HN 0.222 nan 8.150 nan 0.000 0.446 61 S N -0.262 115.382 115.700 -0.094 0.000 2.343 61 S HA -0.167 4.303 4.470 -0.000 0.000 0.219 61 S C 1.977 176.500 174.600 -0.127 0.000 1.033 61 S CA 1.680 59.829 58.200 -0.085 0.000 1.014 61 S CB -0.291 62.907 63.200 -0.002 0.000 0.915 61 S HN 0.637 nan 8.310 nan 0.000 0.435 62 K N 1.056 121.332 120.400 -0.205 0.000 2.020 62 K HA -0.124 4.196 4.320 -0.000 0.000 0.212 62 K C 2.181 178.688 176.600 -0.154 0.000 1.050 62 K CA 1.232 57.391 56.287 -0.214 0.000 0.929 62 K CB -0.128 32.169 32.500 -0.337 0.000 0.714 62 K HN 0.084 nan 8.250 nan 0.000 0.443 63 K N 0.335 120.643 120.400 -0.154 0.000 2.097 63 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 63 K C 2.133 178.665 176.600 -0.114 0.000 1.049 63 K CA 1.392 57.605 56.287 -0.123 0.000 0.933 63 K CB -0.386 32.039 32.500 -0.125 0.000 0.717 63 K HN 0.201 nan 8.250 nan 0.000 0.442 64 A N 0.914 123.658 122.820 -0.126 0.000 1.898 64 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 64 A C 2.660 180.179 177.584 -0.107 0.000 1.181 64 A CA 1.541 53.502 52.037 -0.127 0.000 0.620 64 A CB -0.974 17.933 19.000 -0.155 0.000 0.819 64 A HN 0.356 nan 8.150 nan 0.000 0.442 65 c N -0.254 118.287 118.600 -0.099 0.000 2.413 65 c HA -0.110 4.460 4.570 -0.000 0.000 0.276 65 c C 2.390 176.436 174.090 -0.073 0.000 1.248 65 c CA 1.093 57.374 56.329 -0.080 0.000 1.742 65 c CB -1.191 41.278 42.510 -0.068 0.000 2.017 65 c HN 0.607 nan 8.230 nan 0.000 0.481 66 D N 0.339 120.694 120.400 -0.074 0.000 2.104 66 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 66 D C 2.284 178.550 176.300 -0.055 0.000 0.994 66 D CA 1.342 55.305 54.000 -0.061 0.000 0.830 66 D CB -0.598 40.166 40.800 -0.059 0.000 0.959 66 D HN 0.634 nan 8.370 nan 0.000 0.452 67 Q N -0.153 119.611 119.800 -0.059 0.000 2.119 67 Q HA -0.033 4.307 4.340 -0.000 0.000 0.201 67 Q C 2.498 178.459 176.000 -0.066 0.000 0.972 67 Q CA 0.557 56.332 55.803 -0.047 0.000 0.847 67 Q CB -0.058 28.656 28.738 -0.040 0.000 0.903 67 Q HN 0.328 nan 8.270 nan 0.000 0.433 68 L N 0.096 121.267 121.223 -0.086 0.000 2.275 68 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 68 L C 2.534 179.343 176.870 -0.101 0.000 1.119 68 L CA 0.546 55.318 54.840 -0.114 0.000 0.790 68 L CB -0.240 41.751 42.059 -0.114 0.000 0.919 68 L HN 0.169 nan 8.230 nan 0.000 0.443 69 S N 0.074 115.730 115.700 -0.073 0.000 2.348 69 S HA -0.072 4.398 4.470 -0.000 0.000 0.219 69 S C 1.994 176.562 174.600 -0.054 0.000 1.033 69 S CA 0.707 58.873 58.200 -0.058 0.000 0.974 69 S CB -0.109 63.063 63.200 -0.047 0.000 0.868 69 S HN 0.297 nan 8.310 nan 0.000 0.459 70 L N 0.843 122.037 121.223 -0.049 0.000 2.089 70 L HA -0.013 4.327 4.340 -0.000 0.000 0.213 70 L C 1.238 178.074 176.870 -0.056 0.000 1.079 70 L CA 0.915 55.730 54.840 -0.042 0.000 0.758 70 L CB -1.086 40.956 42.059 -0.028 0.000 0.891 70 L HN 0.649 nan 8.230 nan 0.000 0.433 71 G N -0.162 108.588 108.800 -0.083 0.000 3.421 71 G HA2 0.064 4.024 3.960 -0.000 0.000 0.686 71 G HA3 0.064 4.024 3.960 -0.000 0.000 0.686 71 G C -0.843 173.982 174.900 -0.124 0.000 1.056 71 G CA -0.385 44.639 45.100 -0.127 0.000 0.891 71 G HN 0.362 nan 8.290 nan 0.000 0.514 72 V N -0.419 119.375 119.914 -0.199 0.000 3.087 72 V HA 0.948 5.068 4.120 -0.000 0.000 0.306 72 V C 0.798 176.746 176.094 -0.242 0.000 1.187 72 V CA -0.147 62.092 62.300 -0.103 0.000 0.999 72 V CB 1.317 33.153 31.823 0.022 0.000 1.049 72 V HN 2.349 nan 8.190 nan 0.000 0.431 73 A N 1.786 124.617 122.820 0.018 0.000 2.132 73 A HA 0.894 5.214 4.320 -0.000 0.000 0.213 73 A C 1.061 178.877 177.584 0.387 0.000 1.154 73 A CA 0.871 52.972 52.037 0.106 0.000 0.753 73 A CB -0.197 19.022 19.000 0.365 0.000 0.826 73 A HN 2.453 nan 8.150 nan 0.000 0.469 74 A N -0.979 122.023 122.820 0.303 0.000 2.599 74 A HA 0.607 4.927 4.320 -0.000 0.000 0.294 74 A C -1.309 176.299 177.584 0.041 0.000 1.055 74 A CA -0.453 51.641 52.037 0.094 0.000 0.683 74 A CB 0.448 19.368 19.000 -0.133 0.000 1.278 74 A HN 0.188 nan 8.150 nan 0.000 0.412 75 I N 1.587 122.119 120.570 -0.064 0.000 2.355 75 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 75 I C -0.897 175.156 176.117 -0.107 0.000 0.999 75 I CA -0.234 61.057 61.300 -0.014 0.000 1.163 75 I CB 1.104 39.081 38.000 -0.037 0.000 1.316 75 I HN 0.612 nan 8.210 nan 0.000 0.454 76 F N 5.286 125.158 119.950 -0.129 0.000 2.662 76 F HA 0.217 4.744 4.527 -0.000 0.000 0.365 76 F C 1.624 177.273 175.800 -0.252 0.000 1.222 76 F CA -0.331 57.559 58.000 -0.183 0.000 1.315 76 F CB -0.321 38.561 39.000 -0.197 0.000 1.711 76 F HN 0.522 nan 8.300 nan 0.000 0.651 77 G N 2.395 111.229 108.800 0.057 0.000 2.785 77 G HA2 0.124 4.084 3.960 -0.000 0.000 0.256 77 G HA3 0.124 4.084 3.960 -0.000 0.000 0.256 77 G C -2.225 172.662 174.900 -0.021 0.000 1.248 77 G CA -0.881 44.293 45.100 0.123 0.000 0.914 77 G HN 0.212 nan 8.290 nan 0.000 0.580 78 P HA 0.196 nan 4.420 nan 0.000 0.275 78 P C 0.459 177.772 177.300 0.023 0.000 1.266 78 P CA -0.279 62.787 63.100 -0.056 0.000 0.793 78 P CB 1.293 32.959 31.700 -0.056 0.000 1.074 79 S N -1.609 114.142 115.700 0.086 0.000 2.427 79 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 79 S C 0.481 175.101 174.600 0.033 0.000 1.047 79 S CA 0.751 59.002 58.200 0.086 0.000 0.953 79 S CB -0.692 62.616 63.200 0.180 0.000 0.824 79 S HN 0.578 nan 8.310 nan 0.000 0.502 80 H N 0.752 119.821 119.070 -0.002 0.000 2.525 80 H HA 0.386 4.942 4.556 -0.000 0.000 0.339 80 H C 1.312 176.660 175.328 0.033 0.000 1.109 80 H CA 0.050 56.118 56.048 0.034 0.000 1.352 80 H CB 0.983 30.775 29.762 0.049 0.000 1.461 80 H HN 0.059 nan 8.280 nan 0.000 0.533 81 S N 1.817 117.575 115.700 0.097 0.000 2.412 81 S HA -0.296 4.174 4.470 -0.000 0.000 0.246 81 S C 2.253 176.874 174.600 0.036 0.000 1.073 81 S CA 2.588 60.797 58.200 0.015 0.000 1.186 81 S CB -0.540 62.672 63.200 0.020 0.000 1.084 81 S HN 0.813 nan 8.310 nan 0.000 0.434 82 S N 0.228 115.990 115.700 0.103 0.000 2.368 82 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 82 S C 2.106 176.738 174.600 0.054 0.000 1.029 82 S CA 1.436 59.681 58.200 0.074 0.000 0.988 82 S CB -0.870 62.394 63.200 0.106 0.000 0.838 82 S HN 0.518 nan 8.310 nan 0.000 0.462 83 S N 2.140 117.885 115.700 0.075 0.000 2.387 83 S HA 0.222 4.692 4.470 -0.000 0.000 0.226 83 S C 2.285 176.881 174.600 -0.007 0.000 1.026 83 S CA 0.839 59.056 58.200 0.029 0.000 0.972 83 S CB -0.654 62.559 63.200 0.023 0.000 0.814 83 S HN 0.753 nan 8.310 nan 0.000 0.477 84 A N 2.384 125.213 122.820 0.014 0.000 1.930 84 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 84 A C 1.873 179.449 177.584 -0.013 0.000 1.175 84 A CA 1.227 53.284 52.037 0.034 0.000 0.627 84 A CB -0.497 18.508 19.000 0.009 0.000 0.815 84 A HN 0.396 nan 8.150 nan 0.000 0.443 85 N N 0.223 118.886 118.700 -0.061 0.000 2.331 85 N HA -0.016 4.724 4.740 -0.000 0.000 0.180 85 N C 1.717 177.170 175.510 -0.095 0.000 1.019 85 N CA 1.276 54.266 53.050 -0.099 0.000 0.881 85 N CB -0.304 38.129 38.487 -0.090 0.000 0.972 85 N HN 0.487 nan 8.380 nan 0.000 0.435 86 A N 0.133 122.906 122.820 -0.079 0.000 1.903 86 A HA 0.044 4.364 4.320 -0.000 0.000 0.213 86 A C 2.319 179.821 177.584 -0.136 0.000 1.185 86 A CA 0.642 52.633 52.037 -0.077 0.000 0.628 86 A CB -0.444 18.535 19.000 -0.035 0.000 0.830 86 A HN 0.068 nan 8.150 nan 0.000 0.446 87 V N 0.497 120.288 119.914 -0.206 0.000 2.626 87 V HA -0.247 3.873 4.120 -0.000 0.000 0.252 87 V C 2.605 178.388 176.094 -0.518 0.000 1.067 87 V CA 2.087 64.169 62.300 -0.363 0.000 1.081 87 V CB -0.642 30.912 31.823 -0.449 0.000 0.686 87 V HN 0.793 nan 8.190 nan 0.000 0.468 88 Q N -0.588 118.967 119.800 -0.408 0.000 2.187 88 Q HA -0.155 4.185 4.340 -0.000 0.000 0.199 88 Q C 2.373 178.312 176.000 -0.103 0.000 0.957 88 Q CA 1.690 57.365 55.803 -0.214 0.000 0.857 88 Q CB -0.071 28.631 28.738 -0.060 0.000 0.929 88 Q HN 0.551 nan 8.270 nan 0.000 0.453 89 S N -0.088 115.547 115.700 -0.109 0.000 2.387 89 S HA -0.019 4.451 4.470 -0.000 0.000 0.226 89 S C 1.819 176.375 174.600 -0.072 0.000 1.026 89 S CA 0.595 58.757 58.200 -0.063 0.000 0.972 89 S CB -0.112 63.052 63.200 -0.060 0.000 0.814 89 S HN 0.429 nan 8.310 nan 0.000 0.477 90 I N 0.703 121.208 120.570 -0.107 0.000 2.133 90 I HA -0.209 3.961 4.170 -0.000 0.000 0.238 90 I C 2.424 178.467 176.117 -0.123 0.000 1.074 90 I CA 0.931 62.167 61.300 -0.108 0.000 1.342 90 I CB -0.498 37.429 38.000 -0.123 0.000 1.053 90 I HN 0.355 nan 8.210 nan 0.000 0.404 91 C N 0.609 119.819 119.300 -0.150 0.000 2.403 91 C HA -0.200 4.260 4.460 -0.000 0.000 0.282 91 C C 2.597 177.497 174.990 -0.150 0.000 1.297 91 C CA 1.677 60.618 59.018 -0.128 0.000 1.785 91 C CB -1.693 25.995 27.740 -0.087 0.000 1.963 91 C HN 0.577 nan 8.230 nan 0.000 0.507 92 N N 0.619 119.275 118.700 -0.075 0.000 2.250 92 N HA -0.012 4.728 4.740 -0.000 0.000 0.181 92 N C 1.712 177.123 175.510 -0.165 0.000 1.017 92 N CA 1.336 54.359 53.050 -0.046 0.000 0.866 92 N CB -0.213 38.344 38.487 0.117 0.000 0.985 92 N HN 0.380 nan 8.380 nan 0.000 0.429 93 A N -0.239 122.512 122.820 -0.114 0.000 1.930 93 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 93 A C 1.446 178.955 177.584 -0.126 0.000 1.175 93 A CA 1.010 52.989 52.037 -0.098 0.000 0.627 93 A CB -0.332 18.627 19.000 -0.069 0.000 0.815 93 A HN 0.296 nan 8.150 nan 0.000 0.443 94 L N -0.835 120.290 121.223 -0.163 0.000 2.667 94 L HA 0.313 4.653 4.340 -0.000 0.000 0.232 94 L C 1.504 178.252 176.870 -0.205 0.000 1.138 94 L CA 0.685 55.447 54.840 -0.128 0.000 0.921 94 L CB -0.465 41.540 42.059 -0.090 0.000 1.180 94 L HN 0.511 nan 8.230 nan 0.000 0.487 95 G N 0.320 108.779 108.800 -0.569 0.000 2.341 95 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.292 95 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.292 95 G C 0.138 174.825 174.900 -0.356 0.000 1.021 95 G CA 0.476 44.861 45.100 -1.192 0.000 0.905 95 G HN 0.163 nan 8.290 nan 0.000 0.508 96 V N 0.807 120.635 119.914 -0.144 0.000 2.435 96 V HA 0.439 4.559 4.120 -0.000 0.000 0.290 96 V C -1.684 174.568 176.094 0.263 0.000 1.030 96 V CA -1.927 60.492 62.300 0.198 0.000 0.881 96 V CB 1.980 33.794 31.823 -0.015 0.000 0.983 96 V HN 0.114 nan 8.190 nan 0.000 0.445 97 P HA 0.067 nan 4.420 nan 0.000 0.267 97 P C -0.613 176.740 177.300 0.089 0.000 1.205 97 P CA 0.261 63.499 63.100 0.229 0.000 0.765 97 P CB 0.100 31.802 31.700 0.005 0.000 0.828 98 H N 4.659 123.716 119.070 -0.023 0.000 2.556 98 H HA 0.284 4.840 4.556 -0.000 0.000 0.310 98 H C -0.621 174.596 175.328 -0.185 0.000 1.057 98 H CA -0.856 55.124 56.048 -0.114 0.000 1.264 98 H CB 0.615 30.353 29.762 -0.039 0.000 1.404 98 H HN 0.203 nan 8.280 nan 0.000 0.462 99 I N 5.541 125.826 120.570 -0.476 0.000 2.307 99 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 99 I C 0.130 175.979 176.117 -0.446 0.000 1.021 99 I CA -0.358 60.625 61.300 -0.529 0.000 1.224 99 I CB 0.968 38.481 38.000 -0.812 0.000 1.376 99 I HN 0.632 nan 8.210 nan 0.000 0.470 100 Q N 3.482 123.066 119.800 -0.361 0.000 2.215 100 Q HA 0.518 4.858 4.340 -0.000 0.000 0.256 100 Q C 0.610 176.590 176.000 -0.033 0.000 0.972 100 Q CA -0.455 55.196 55.803 -0.253 0.000 0.889 100 Q CB 1.943 30.507 28.738 -0.289 0.000 1.281 100 Q HN 0.737 nan 8.270 nan 0.000 0.456 101 T N -2.410 112.158 114.554 0.023 0.000 3.058 101 T HA 0.369 4.719 4.350 -0.000 0.000 0.278 101 T C 0.046 174.837 174.700 0.152 0.000 0.974 101 T CA -0.355 61.824 62.100 0.131 0.000 0.893 101 T CB 0.438 69.406 68.868 0.167 0.000 1.138 101 T HN 0.294 nan 8.240 nan 0.000 0.529 102 R N -0.039 120.469 120.500 0.014 0.000 2.725 102 R HA 0.573 4.913 4.340 -0.000 0.000 0.277 102 R C -2.004 174.133 176.300 -0.272 0.000 0.987 102 R CA -0.963 55.042 56.100 -0.159 0.000 0.901 102 R CB 1.143 31.351 30.300 -0.152 0.000 1.207 102 R HN 0.370 nan 8.270 nan 0.000 0.463 103 W N 4.935 125.750 121.300 -0.808 0.000 2.181 103 W HA 0.288 4.948 4.660 0.000 0.000 0.335 103 W C -0.491 175.761 176.519 -0.445 0.000 1.310 103 W CA 0.441 57.380 57.345 -0.677 0.000 1.226 103 W CB 0.561 29.325 29.460 -1.159 0.000 1.155 103 W HN 0.586 nan 8.180 nan 0.000 0.565 104 K N 4.035 123.679 120.400 -1.260 0.000 2.512 104 K HA 0.267 4.587 4.320 -0.000 0.000 0.263 104 K C -1.118 174.439 176.600 -1.739 0.000 0.966 104 K CA -1.063 54.504 56.287 -1.200 0.000 0.851 104 K CB 1.402 33.567 32.500 -0.559 0.000 1.395 104 K HN 0.574 nan 8.250 nan 0.000 0.440 105 H N 2.199 120.504 119.070 -1.275 0.000 2.975 105 H HA 0.000 4.556 4.556 -0.000 0.000 0.303 105 H C -0.615 174.460 175.328 -0.422 0.000 1.023 105 H CA 0.022 55.624 56.048 -0.743 0.000 1.473 105 H CB 0.896 30.550 29.762 -0.180 0.000 1.498 105 H HN 0.366 nan 8.280 nan 0.000 0.549 106 Q N 4.922 124.351 119.800 -0.619 0.000 2.307 106 Q HA 0.128 4.468 4.340 -0.000 0.000 0.259 106 Q C -0.281 175.431 176.000 -0.480 0.000 0.998 106 Q CA -0.405 55.144 55.803 -0.422 0.000 0.923 106 Q CB 1.365 29.977 28.738 -0.210 0.000 1.196 106 Q HN 0.430 nan 8.270 nan 0.000 0.416 107 V N 2.267 122.001 119.914 -0.300 0.000 2.530 107 V HA 0.052 4.172 4.120 -0.000 0.000 0.282 107 V C 1.391 177.425 176.094 -0.100 0.000 1.048 107 V CA -0.076 62.113 62.300 -0.185 0.000 0.997 107 V CB 1.202 32.967 31.823 -0.098 0.000 0.987 107 V HN 0.790 nan 8.190 nan 0.000 0.477 108 S N 2.679 118.340 115.700 -0.064 0.000 2.348 108 S HA -0.147 4.323 4.470 -0.000 0.000 0.221 108 S C 1.149 175.743 174.600 -0.010 0.000 1.033 108 S CA 1.375 59.560 58.200 -0.025 0.000 1.010 108 S CB -0.232 62.965 63.200 -0.005 0.000 0.891 108 S HN 0.893 nan 8.310 nan 0.000 0.442 109 D N 1.797 122.192 120.400 -0.008 0.000 2.332 109 D HA 0.075 4.715 4.640 -0.000 0.000 0.244 109 D C 0.162 176.462 176.300 0.000 0.000 1.136 109 D CA 0.142 54.142 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 0.289 nan 8.370 nan 0.000 0.520 110 N N 1.204 119.902 118.700 -0.003 0.000 2.434 110 N HA 0.034 4.774 4.740 -0.000 0.000 0.272 110 N C 0.452 175.984 175.510 0.036 0.000 1.040 110 N CA -0.276 52.778 53.050 0.007 0.000 0.956 110 N CB 1.052 39.531 38.487 -0.014 0.000 1.108 110 N HN -0.329 nan 8.380 nan 0.000 0.481 111 K N 1.283 121.708 120.400 0.042 0.000 2.374 111 K HA 0.185 4.505 4.320 -0.000 0.000 0.196 111 K C -0.691 175.963 176.600 0.090 0.000 1.023 111 K CA -0.150 56.168 56.287 0.051 0.000 1.103 111 K CB -0.013 32.508 32.500 0.036 0.000 0.848 111 K HN 0.563 nan 8.250 nan 0.000 0.528 112 D N 0.064 120.546 120.400 0.137 0.000 2.506 112 D HA -0.055 4.585 4.640 -0.000 0.000 0.234 112 D C 0.851 177.293 176.300 0.236 0.000 1.143 112 D CA 0.572 54.709 54.000 0.229 0.000 0.871 112 D CB 1.096 42.054 40.800 0.263 0.000 1.190 112 D HN 0.190 nan 8.370 nan 0.000 0.459 113 S N 0.683 116.489 115.700 0.176 0.000 2.679 113 S HA 0.090 4.560 4.470 -0.000 0.000 0.258 113 S C 0.595 175.060 174.600 -0.226 0.000 1.068 113 S CA -0.509 57.630 58.200 -0.102 0.000 1.115 113 S CB -0.034 63.084 63.200 -0.136 0.000 1.078 113 S HN 0.233 nan 8.310 nan 0.000 0.603 114 F N 4.052 124.021 119.950 0.031 0.000 2.871 114 F HA 0.467 4.994 4.527 -0.000 0.000 0.317 114 F C -0.128 175.738 175.800 0.110 0.000 1.193 114 F CA -0.951 57.071 58.000 0.036 0.000 1.311 114 F CB -0.407 38.645 39.000 0.086 0.000 1.380 114 F HN 0.407 nan 8.300 nan 0.000 0.557 115 Y N -1.524 118.753 120.300 -0.038 0.000 2.558 115 Y HA 0.682 5.232 4.550 -0.000 0.000 0.333 115 Y C -1.546 174.206 175.900 -0.246 0.000 1.125 115 Y CA -2.376 55.653 58.100 -0.119 0.000 1.039 115 Y CB 0.651 39.072 38.460 -0.064 0.000 1.331 115 Y HN -0.115 nan 8.280 nan 0.000 0.456 116 V N -0.461 119.306 119.914 -0.245 0.000 3.074 116 V HA 0.898 5.018 4.120 -0.000 0.000 0.314 116 V C -0.757 175.249 176.094 -0.147 0.000 1.117 116 V CA -0.643 61.417 62.300 -0.399 0.000 1.014 116 V CB 1.574 32.835 31.823 -0.936 0.000 1.057 116 V HN 1.026 nan 8.190 nan 0.000 0.438 117 S N 0.981 116.669 115.700 -0.019 0.000 2.647 117 S HA 0.631 5.101 4.470 -0.000 0.000 0.300 117 S C -0.004 174.756 174.600 0.267 0.000 1.129 117 S CA -0.577 57.685 58.200 0.103 0.000 1.029 117 S CB 1.360 64.628 63.200 0.114 0.000 1.007 117 S HN 0.763 nan 8.310 nan 0.000 0.484 118 L N 4.317 125.697 121.223 0.261 0.000 2.599 118 L HA 0.308 4.648 4.340 -0.000 0.000 0.230 118 L C 0.267 177.241 176.870 0.174 0.000 1.141 118 L CA 0.314 55.323 54.840 0.282 0.000 0.877 118 L CB -0.308 41.900 42.059 0.249 0.000 1.009 118 L HN 0.728 nan 8.230 nan 0.000 0.447 119 Y N 1.874 122.216 120.300 0.070 0.000 2.377 119 Y HA 0.212 4.762 4.550 -0.000 0.000 0.330 119 Y C -1.945 173.936 175.900 -0.031 0.000 1.108 119 Y CA -2.937 55.174 58.100 0.019 0.000 1.308 119 Y CB 0.493 38.987 38.460 0.056 0.000 1.216 119 Y HN -0.077 nan 8.280 nan 0.000 0.518 120 P HA -0.057 nan 4.420 nan 0.000 0.261 120 P C -0.861 176.349 177.300 -0.151 0.000 1.203 120 P CA 0.274 62.903 63.100 -0.786 0.000 0.767 120 P CB 0.289 31.105 31.700 -1.474 0.000 0.785 121 D N 2.381 122.905 120.400 0.207 0.000 2.472 121 D HA -0.064 4.576 4.640 -0.000 0.000 0.237 121 D C 0.834 177.389 176.300 0.425 0.000 1.141 121 D CA 0.147 54.380 54.000 0.388 0.000 0.875 121 D CB 0.268 41.290 40.800 0.371 0.000 1.192 121 D HN 0.162 nan 8.370 nan 0.000 0.450 122 F N 1.473 121.523 119.950 0.165 0.000 2.126 122 F HA -0.210 4.317 4.527 0.000 0.000 0.299 122 F C 2.719 178.535 175.800 0.027 0.000 1.096 122 F CA 1.428 59.397 58.000 -0.052 0.000 1.255 122 F CB -1.384 37.416 39.000 -0.333 0.000 0.997 122 F HN 0.499 nan 8.300 nan 0.000 0.479 123 S N -0.821 115.067 115.700 0.313 0.000 2.374 123 S HA -0.215 4.255 4.470 -0.000 0.000 0.227 123 S C 2.180 176.874 174.600 0.158 0.000 1.037 123 S CA 1.672 59.993 58.200 0.201 0.000 1.024 123 S CB -0.985 62.337 63.200 0.204 0.000 0.861 123 S HN 0.291 nan 8.310 nan 0.000 0.456 124 S N 1.963 117.798 115.700 0.225 0.000 2.387 124 S HA 0.200 4.670 4.470 -0.000 0.000 0.226 124 S C 1.833 176.430 174.600 -0.004 0.000 1.026 124 S CA 1.032 59.366 58.200 0.224 0.000 0.972 124 S CB -0.502 62.902 63.200 0.341 0.000 0.814 124 S HN 0.414 nan 8.310 nan 0.000 0.477 125 L N 0.719 121.951 121.223 0.014 0.000 2.027 125 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 125 L C 2.715 179.384 176.870 -0.336 0.000 1.074 125 L CA 0.898 55.592 54.840 -0.244 0.000 0.745 125 L CB -0.683 41.307 42.059 -0.114 0.000 0.898 125 L HN 0.287 nan 8.230 nan 0.000 0.433 126 S N -0.291 115.290 115.700 -0.198 0.000 2.378 126 S HA -0.297 4.173 4.470 -0.000 0.000 0.229 126 S C 2.218 176.725 174.600 -0.155 0.000 1.052 126 S CA 1.714 59.812 58.200 -0.169 0.000 1.084 126 S CB -0.233 62.910 63.200 -0.096 0.000 0.950 126 S HN 0.282 nan 8.310 nan 0.000 0.440 127 R N 0.261 120.689 120.500 -0.120 0.000 2.075 127 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 127 R C 2.358 178.545 176.300 -0.188 0.000 1.126 127 R CA 1.305 57.380 56.100 -0.042 0.000 0.963 127 R CB -0.569 29.811 30.300 0.133 0.000 0.858 127 R HN 0.453 nan 8.270 nan 0.000 0.435 128 A N 1.074 123.492 122.820 -0.670 0.000 2.015 128 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 128 A C 1.992 179.232 177.584 -0.574 0.000 1.163 128 A CA 0.758 52.044 52.037 -1.252 0.000 0.646 128 A CB -0.254 17.108 19.000 -2.730 0.000 0.806 128 A HN 0.187 nan 8.150 nan 0.000 0.448 129 I N -0.552 119.796 120.570 -0.371 0.000 2.142 129 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 129 I C 2.409 178.484 176.117 -0.070 0.000 1.078 129 I CA 1.200 62.453 61.300 -0.077 0.000 1.343 129 I CB -1.335 36.624 38.000 -0.068 0.000 1.046 129 I HN 0.376 nan 8.210 nan 0.000 0.405 130 L N 1.211 122.393 121.223 -0.069 0.000 2.079 130 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 130 L C 1.965 178.822 176.870 -0.023 0.000 1.081 130 L CA 1.953 56.788 54.840 -0.009 0.000 0.752 130 L CB -0.875 41.220 42.059 0.060 0.000 0.896 130 L HN 0.156 nan 8.230 nan 0.000 0.433 131 D N -0.858 119.532 120.400 -0.017 0.000 2.144 131 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 131 D C 2.114 178.375 176.300 -0.065 0.000 0.984 131 D CA 1.413 55.424 54.000 0.018 0.000 0.834 131 D CB -0.142 40.761 40.800 0.171 0.000 0.955 131 D HN 0.337 nan 8.370 nan 0.000 0.465 132 L N 0.125 121.275 121.223 -0.121 0.000 2.044 132 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 132 L C 2.228 178.814 176.870 -0.474 0.000 1.075 132 L CA 1.130 55.785 54.840 -0.307 0.000 0.747 132 L CB -0.492 41.416 42.059 -0.253 0.000 0.903 132 L HN -0.126 nan 8.230 nan 0.000 0.435 133 V N -0.198 119.483 119.914 -0.389 0.000 2.278 133 V HA -0.407 3.713 4.120 -0.000 0.000 0.251 133 V C 2.580 178.469 176.094 -0.340 0.000 1.062 133 V CA 2.332 64.340 62.300 -0.487 0.000 1.038 133 V CB -0.651 31.047 31.823 -0.209 0.000 0.646 133 V HN 0.595 nan 8.190 nan 0.000 0.447 134 Q N -1.722 117.961 119.800 -0.196 0.000 2.230 134 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 134 Q C 2.035 177.957 176.000 -0.130 0.000 0.963 134 Q CA 1.561 57.273 55.803 -0.151 0.000 0.866 134 Q CB -0.137 28.495 28.738 -0.177 0.000 0.931 134 Q HN 0.762 nan 8.270 nan 0.000 0.452 135 F N -0.529 119.230 119.950 -0.318 0.000 2.293 135 F HA -0.095 4.432 4.527 0.000 0.000 0.297 135 F C 1.062 176.723 175.800 -0.231 0.000 1.089 135 F CA 0.785 58.604 58.000 -0.302 0.000 1.377 135 F CB 0.151 38.908 39.000 -0.405 0.000 1.051 135 F HN -0.055 nan 8.300 nan 0.000 0.511 136 F N 1.368 121.125 119.950 -0.321 0.000 2.811 136 F HA 0.168 4.695 4.527 -0.000 0.000 0.301 136 F C 1.170 176.842 175.800 -0.214 0.000 1.151 136 F CA -0.060 57.709 58.000 -0.386 0.000 1.412 136 F CB -1.072 37.523 39.000 -0.674 0.000 1.113 136 F HN -0.051 nan 8.300 nan 0.000 0.579 137 K N -1.687 118.678 120.400 -0.058 0.000 3.160 137 K HA -0.230 4.090 4.320 -0.000 0.000 0.280 137 K C -0.800 175.884 176.600 0.139 0.000 1.154 137 K CA 0.249 56.539 56.287 0.006 0.000 0.822 137 K CB -1.564 30.928 32.500 -0.012 0.000 1.239 137 K HN 0.155 nan 8.250 nan 0.000 0.489 138 W N 1.682 122.911 121.300 -0.118 0.000 2.223 138 W HA 0.067 4.727 4.660 0.000 0.000 0.334 138 W C 1.291 177.736 176.519 -0.124 0.000 1.334 138 W CA -0.133 57.078 57.345 -0.224 0.000 1.246 138 W CB 0.123 29.418 29.460 -0.276 0.000 1.184 138 W HN 0.020 nan 8.180 nan 0.000 0.563 139 K N 0.636 121.089 120.400 0.088 0.000 2.380 139 K HA 0.139 4.459 4.320 -0.000 0.000 0.198 139 K C 0.272 176.901 176.600 0.048 0.000 1.070 139 K CA 0.364 56.691 56.287 0.066 0.000 1.040 139 K CB 0.716 33.240 32.500 0.040 0.000 0.903 139 K HN 0.185 nan 8.250 nan 0.000 0.549 140 T N 0.861 115.420 114.554 0.009 0.000 2.886 140 T HA 0.450 4.800 4.350 -0.000 0.000 0.292 140 T C -1.798 172.883 174.700 -0.032 0.000 1.012 140 T CA -0.532 61.563 62.100 -0.007 0.000 0.982 140 T CB 2.184 71.040 68.868 -0.019 0.000 1.018 140 T HN -0.131 nan 8.240 nan 0.000 0.451 141 V N 3.123 123.043 119.914 0.009 0.000 2.924 141 V HA 0.623 4.742 4.120 -0.000 0.000 0.300 141 V C -1.140 174.955 176.094 0.002 0.000 1.227 141 V CA -0.398 61.915 62.300 0.021 0.000 0.954 141 V CB 2.633 34.584 31.823 0.214 0.000 1.055 141 V HN 0.889 nan 8.190 nan 0.000 0.429 142 T N 5.694 120.223 114.554 -0.042 0.000 2.756 142 T HA 0.489 4.839 4.350 -0.000 0.000 0.290 142 T C -0.428 174.239 174.700 -0.055 0.000 0.985 142 T CA -0.183 61.886 62.100 -0.051 0.000 0.955 142 T CB 1.143 69.958 68.868 -0.088 0.000 0.930 142 T HN 0.568 nan 8.240 nan 0.000 0.451 143 V N 5.142 125.053 119.914 -0.005 0.000 2.432 143 V HA 0.275 4.395 4.120 -0.000 0.000 0.271 143 V C 0.162 176.279 176.094 0.038 0.000 1.046 143 V CA -0.505 61.804 62.300 0.015 0.000 0.945 143 V CB 1.107 32.965 31.823 0.058 0.000 0.992 143 V HN 0.633 nan 8.190 nan 0.000 0.471 144 V N 7.114 127.025 119.914 -0.006 0.000 2.357 144 V HA 0.463 4.583 4.120 -0.000 0.000 0.284 144 V C -0.464 175.745 176.094 0.192 0.000 1.018 144 V CA -0.685 61.654 62.300 0.064 0.000 0.841 144 V CB 0.951 32.814 31.823 0.068 0.000 0.991 144 V HN 0.836 nan 8.190 nan 0.000 0.437 145 Y N 2.034 122.385 120.300 0.085 0.000 2.549 145 Y HA 0.746 5.296 4.550 -0.000 0.000 0.339 145 Y C 0.733 176.687 175.900 0.090 0.000 1.053 145 Y CA -1.194 56.955 58.100 0.082 0.000 1.105 145 Y CB 1.130 39.611 38.460 0.035 0.000 1.258 145 Y HN 0.561 nan 8.280 nan 0.000 0.478 146 D N 0.246 120.770 120.400 0.207 0.000 2.278 146 D HA -0.032 4.608 4.640 -0.000 0.000 0.228 146 D C -0.257 176.148 176.300 0.175 0.000 1.020 146 D CA 1.153 55.218 54.000 0.109 0.000 0.922 146 D CB -0.590 40.283 40.800 0.123 0.000 1.051 146 D HN 0.718 nan 8.370 nan 0.000 0.452 147 D N -0.940 119.631 120.400 0.285 0.000 2.423 147 D HA 0.198 4.838 4.640 -0.000 0.000 0.235 147 D C 0.630 177.101 176.300 0.287 0.000 1.011 147 D CA -0.564 53.595 54.000 0.265 0.000 0.963 147 D CB 2.277 43.181 40.800 0.174 0.000 1.349 147 D HN -0.033 nan 8.370 nan 0.000 0.508 148 S N 0.401 116.228 115.700 0.212 0.000 2.457 148 S HA -0.341 4.129 4.470 -0.000 0.000 0.269 148 S C 1.988 176.589 174.600 0.001 0.000 1.139 148 S CA 3.163 61.411 58.200 0.080 0.000 1.176 148 S CB -1.149 62.091 63.200 0.066 0.000 1.088 148 S HN 0.853 nan 8.310 nan 0.000 0.443 149 T N -0.221 114.381 114.554 0.080 0.000 2.929 149 T HA 0.030 4.380 4.350 -0.000 0.000 0.271 149 T C 1.851 176.548 174.700 -0.005 0.000 1.085 149 T CA 1.396 63.557 62.100 0.100 0.000 1.125 149 T CB -0.927 68.101 68.868 0.267 0.000 0.874 149 T HN 0.441 nan 8.240 nan 0.000 0.494 150 G N 2.141 110.937 108.800 -0.007 0.000 2.476 150 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 150 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 150 G C 1.470 176.219 174.900 -0.252 0.000 1.164 150 G CA 0.988 46.037 45.100 -0.084 0.000 0.768 150 G HN 0.533 nan 8.290 nan 0.000 0.560 151 L N 0.015 120.998 121.223 -0.400 0.000 2.034 151 L HA -0.196 4.144 4.340 -0.000 0.000 0.217 151 L C 2.916 179.639 176.870 -0.245 0.000 1.077 151 L CA 1.290 55.889 54.840 -0.402 0.000 0.769 151 L CB -0.412 41.395 42.059 -0.420 0.000 0.890 151 L HN 0.259 nan 8.230 nan 0.000 0.435 152 I N -0.992 119.467 120.570 -0.185 0.000 2.394 152 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 152 I C 2.753 178.734 176.117 -0.225 0.000 1.136 152 I CA 0.911 62.150 61.300 -0.102 0.000 1.425 152 I CB -0.357 37.670 38.000 0.044 0.000 1.079 152 I HN 0.247 nan 8.210 nan 0.000 0.425 153 R N 1.273 121.442 120.500 -0.553 0.000 2.189 153 R HA -0.049 4.291 4.340 -0.000 0.000 0.218 153 R C 1.523 177.494 176.300 -0.548 0.000 1.074 153 R CA 0.956 56.406 56.100 -1.083 0.000 0.991 153 R CB 0.140 29.445 30.300 -1.659 0.000 0.883 153 R HN 0.371 nan 8.270 nan 0.000 0.457 154 L N 1.449 122.472 121.223 -0.334 0.000 2.965 154 L HA 0.101 4.441 4.340 -0.000 0.000 0.254 154 L C 1.875 178.668 176.870 -0.129 0.000 1.220 154 L CA -0.182 54.537 54.840 -0.202 0.000 1.023 154 L CB 0.484 42.451 42.059 -0.152 0.000 1.355 154 L HN 0.242 nan 8.230 nan 0.000 0.545 155 Q N -0.252 119.481 119.800 -0.112 0.000 2.084 155 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 155 Q C 1.104 177.081 176.000 -0.039 0.000 0.978 155 Q CA 1.203 56.970 55.803 -0.059 0.000 0.844 155 Q CB -0.147 28.579 28.738 -0.021 0.000 0.898 155 Q HN 0.325 nan 8.270 nan 0.000 0.426 156 E N 1.223 121.404 120.200 -0.032 0.000 2.130 156 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 156 E C 2.034 178.622 176.600 -0.019 0.000 0.998 156 E CA 0.984 57.374 56.400 -0.017 0.000 0.806 156 E CB -0.315 29.382 29.700 -0.004 0.000 0.738 156 E HN 0.448 nan 8.360 nan 0.000 0.459 157 L N 0.230 121.437 121.223 -0.028 0.000 2.131 157 L HA -0.014 4.326 4.340 -0.000 0.000 0.206 157 L C 2.290 179.157 176.870 -0.005 0.000 1.087 157 L CA 0.588 55.424 54.840 -0.006 0.000 0.767 157 L CB -0.028 42.022 42.059 -0.015 0.000 0.917 157 L HN 0.052 nan 8.230 nan 0.000 0.441 158 I N -0.362 120.194 120.570 -0.024 0.000 2.614 158 I HA -0.252 3.918 4.170 -0.000 0.000 0.258 158 I C 1.766 177.869 176.117 -0.024 0.000 1.189 158 I CA 1.150 62.437 61.300 -0.022 0.000 1.462 158 I CB -0.126 37.849 38.000 -0.041 0.000 1.092 158 I HN 0.222 nan 8.210 nan 0.000 0.442 159 K N 0.505 120.885 120.400 -0.033 0.000 2.374 159 K HA 0.204 4.524 4.320 -0.000 0.000 0.196 159 K C 1.944 178.496 176.600 -0.080 0.000 1.023 159 K CA 0.359 56.618 56.287 -0.047 0.000 1.103 159 K CB 0.342 32.815 32.500 -0.044 0.000 0.848 159 K HN 0.180 nan 8.250 nan 0.000 0.528 160 A N 2.228 125.004 122.820 -0.073 0.000 1.930 160 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 160 A C -0.782 176.743 177.584 -0.098 0.000 1.175 160 A CA 0.835 52.794 52.037 -0.131 0.000 0.627 160 A CB -1.051 17.953 19.000 0.007 0.000 0.815 160 A HN 0.083 nan 8.150 nan 0.000 0.443 161 P HA -0.027 nan 4.420 nan 0.000 0.234 161 P C 0.895 178.183 177.300 -0.020 0.000 1.162 161 P CA 1.356 64.456 63.100 0.000 0.000 0.759 161 P CB 0.116 31.821 31.700 0.009 0.000 0.813 162 S N -1.553 114.112 115.700 -0.058 0.000 2.506 162 S HA 0.109 4.579 4.470 -0.000 0.000 0.219 162 S C 1.601 176.155 174.600 -0.077 0.000 1.031 162 S CA -0.049 58.120 58.200 -0.053 0.000 0.911 162 S CB 0.091 63.261 63.200 -0.050 0.000 0.812 162 S HN 0.271 nan 8.310 nan 0.000 0.497 163 R N 0.266 120.668 120.500 -0.162 0.000 2.038 163 R HA 0.270 4.610 4.340 -0.000 0.000 0.214 163 R C 0.306 176.548 176.300 -0.097 0.000 1.249 163 R CA 0.386 56.356 56.100 -0.218 0.000 1.025 163 R CB -0.659 29.360 30.300 -0.467 0.000 0.911 163 R HN 0.204 nan 8.270 nan 0.000 0.456 164 Y N 1.049 121.356 120.300 0.012 0.000 2.314 164 Y HA 0.211 4.761 4.550 -0.000 0.000 0.359 164 Y C 0.398 176.306 175.900 0.014 0.000 1.360 164 Y CA -1.718 56.390 58.100 0.013 0.000 1.697 164 Y CB -0.063 38.406 38.460 0.015 0.000 1.630 164 Y HN 0.015 nan 8.280 nan 0.000 0.583 165 N N 0.466 119.293 118.700 0.213 0.000 3.114 165 N HA 0.287 5.027 4.740 -0.000 0.000 0.289 165 N C -2.164 173.409 175.510 0.105 0.000 1.519 165 N CA -0.036 53.083 53.050 0.115 0.000 1.026 165 N CB -0.744 37.790 38.487 0.079 0.000 1.306 165 N HN 0.398 nan 8.380 nan 0.000 0.495 166 L N 1.822 123.112 121.223 0.111 0.000 2.319 166 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 166 L C 0.498 177.406 176.870 0.062 0.000 1.005 166 L CA -0.408 54.489 54.840 0.095 0.000 0.828 166 L CB 1.397 43.530 42.059 0.123 0.000 1.227 166 L HN 0.146 nan 8.230 nan 0.000 0.415 167 R N 3.343 123.870 120.500 0.046 0.000 2.490 167 R HA 0.757 5.097 4.340 -0.000 0.000 0.278 167 R C -0.986 175.332 176.300 0.030 0.000 1.069 167 R CA -0.664 55.453 56.100 0.028 0.000 1.080 167 R CB 1.040 31.349 30.300 0.015 0.000 1.030 167 R HN 0.452 nan 8.270 nan 0.000 0.491 168 L N -0.959 120.278 121.223 0.023 0.000 2.505 168 L HA 0.532 4.872 4.340 -0.000 0.000 0.259 168 L C -1.478 175.400 176.870 0.014 0.000 0.952 168 L CA -0.915 53.939 54.840 0.024 0.000 0.840 168 L CB 1.844 43.928 42.059 0.041 0.000 1.358 168 L HN 0.430 nan 8.230 nan 0.000 0.409 169 K N 3.903 124.307 120.400 0.007 0.000 2.221 169 K HA 0.773 5.093 4.320 -0.000 0.000 0.258 169 K C -1.176 175.437 176.600 0.022 0.000 0.944 169 K CA -0.565 55.725 56.287 0.006 0.000 0.823 169 K CB 2.500 34.991 32.500 -0.015 0.000 1.113 169 K HN 0.637 nan 8.250 nan 0.000 0.431 170 I N 3.172 123.768 120.570 0.043 0.000 2.389 170 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 170 I C -0.245 175.926 176.117 0.090 0.000 0.999 170 I CA -0.583 60.773 61.300 0.093 0.000 1.129 170 I CB 1.260 39.332 38.000 0.121 0.000 1.288 170 I HN 0.386 nan 8.210 nan 0.000 0.444 171 R N 4.809 125.347 120.500 0.063 0.000 2.854 171 R HA 0.568 4.908 4.340 -0.000 0.000 0.271 171 R C -1.014 175.177 176.300 -0.181 0.000 0.994 171 R CA -0.952 55.136 56.100 -0.019 0.000 0.945 171 R CB 2.536 32.823 30.300 -0.022 0.000 1.194 171 R HN 0.516 nan 8.270 nan 0.000 0.476 172 Q N 1.880 121.507 119.800 -0.289 0.000 2.337 172 Q HA 0.375 4.715 4.340 -0.000 0.000 0.266 172 Q C -0.872 174.971 176.000 -0.261 0.000 1.023 172 Q CA -0.686 54.776 55.803 -0.569 0.000 0.829 172 Q CB 1.586 29.942 28.738 -0.636 0.000 1.306 172 Q HN 0.473 nan 8.270 nan 0.000 0.449 173 L N 4.457 125.553 121.223 -0.212 0.000 2.473 173 L HA 0.281 4.621 4.340 -0.000 0.000 0.268 173 L C -1.933 174.890 176.870 -0.079 0.000 1.215 173 L CA -1.405 53.386 54.840 -0.082 0.000 0.823 173 L CB 0.033 42.072 42.059 -0.033 0.000 1.099 173 L HN 0.600 nan 8.230 nan 0.000 0.483 174 P HA 0.216 nan 4.420 nan 0.000 0.281 174 P C -0.039 177.252 177.300 -0.014 0.000 1.281 174 P CA -0.540 62.543 63.100 -0.028 0.000 0.811 174 P CB 0.762 32.451 31.700 -0.019 0.000 1.154 175 A N -0.307 122.511 122.820 -0.003 0.000 1.884 175 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 175 A C 0.964 178.551 177.584 0.006 0.000 1.197 175 A CA 1.924 53.966 52.037 0.009 0.000 0.637 175 A CB -1.220 17.787 19.000 0.012 0.000 0.827 175 A HN 0.599 nan 8.150 nan 0.000 0.450 176 D N -2.043 118.356 120.400 -0.002 0.000 2.217 176 D HA 0.372 5.012 4.640 -0.000 0.000 0.243 176 D C 1.307 177.597 176.300 -0.017 0.000 1.054 176 D CA 0.450 54.446 54.000 -0.007 0.000 0.838 176 D CB 1.601 42.398 40.800 -0.005 0.000 1.162 176 D HN 0.213 nan 8.370 nan 0.000 0.472 177 T N 0.742 115.280 114.554 -0.027 0.000 3.007 177 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 177 T C 1.387 176.066 174.700 -0.035 0.000 1.107 177 T CA 0.863 62.937 62.100 -0.042 0.000 1.118 177 T CB -0.028 68.800 68.868 -0.066 0.000 0.889 177 T HN 0.369 nan 8.240 nan 0.000 0.506 178 K N 1.109 121.495 120.400 -0.025 0.000 2.283 178 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 178 K C 1.069 177.661 176.600 -0.014 0.000 1.048 178 K CA 1.125 57.401 56.287 -0.018 0.000 0.948 178 K CB -0.032 32.460 32.500 -0.013 0.000 0.742 178 K HN 0.377 nan 8.250 nan 0.000 0.458 179 D N 0.372 120.763 120.400 -0.014 0.000 2.328 179 D HA 0.014 4.654 4.640 -0.000 0.000 0.226 179 D C 1.002 177.296 176.300 -0.011 0.000 1.066 179 D CA 0.252 54.245 54.000 -0.011 0.000 0.861 179 D CB 0.424 41.219 40.800 -0.009 0.000 0.912 179 D HN 0.152 nan 8.370 nan 0.000 0.521 180 A N 0.180 122.991 122.820 -0.015 0.000 2.275 180 A HA 0.030 4.350 4.320 -0.000 0.000 0.212 180 A C 1.939 179.522 177.584 -0.002 0.000 1.201 180 A CA 0.072 52.102 52.037 -0.011 0.000 0.843 180 A CB 0.061 19.047 19.000 -0.023 0.000 0.873 180 A HN -0.005 nan 8.150 nan 0.000 0.492 181 K N 0.305 120.703 120.400 -0.004 0.000 2.025 181 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 181 K C -0.938 175.665 176.600 0.005 0.000 1.049 181 K CA 1.593 57.881 56.287 0.001 0.000 0.933 181 K CB -0.789 31.710 32.500 -0.000 0.000 0.714 181 K HN 0.300 nan 8.250 nan 0.000 0.438 182 P HA -0.184 nan 4.420 nan 0.000 0.216 182 P C 1.269 178.571 177.300 0.004 0.000 1.150 182 P CA 0.933 64.034 63.100 0.002 0.000 0.837 182 P CB 0.097 31.796 31.700 -0.001 0.000 0.786 183 L N -1.168 120.059 121.223 0.007 0.000 2.056 183 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 183 L C 2.139 179.025 176.870 0.027 0.000 1.078 183 L CA 1.759 56.607 54.840 0.013 0.000 0.749 183 L CB -1.234 40.835 42.059 0.016 0.000 0.901 183 L HN -0.144 nan 8.230 nan 0.000 0.433 184 L N -0.471 120.774 121.223 0.036 0.000 2.141 184 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 184 L C 2.620 179.510 176.870 0.033 0.000 1.094 184 L CA 1.287 56.158 54.840 0.051 0.000 0.763 184 L CB -0.506 41.581 42.059 0.047 0.000 0.908 184 L HN 0.331 nan 8.230 nan 0.000 0.437 185 K N 0.454 120.865 120.400 0.019 0.000 2.057 185 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 185 K C 1.901 178.502 176.600 0.003 0.000 1.050 185 K CA 1.363 57.658 56.287 0.012 0.000 0.935 185 K CB 0.088 32.592 32.500 0.007 0.000 0.715 185 K HN 0.315 nan 8.250 nan 0.000 0.439 186 E N 0.171 120.370 120.200 -0.002 0.000 2.077 186 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 186 E C 2.045 178.628 176.600 -0.028 0.000 0.989 186 E CA 1.531 57.922 56.400 -0.015 0.000 0.800 186 E CB -0.062 29.630 29.700 -0.014 0.000 0.746 186 E HN 0.360 nan 8.360 nan 0.000 0.452 187 M N 0.503 120.095 119.600 -0.014 0.000 2.159 187 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 187 M C 2.345 178.614 176.300 -0.053 0.000 1.063 187 M CA 1.283 56.565 55.300 -0.030 0.000 1.110 187 M CB -0.079 32.532 32.600 0.019 0.000 1.374 187 M HN -0.066 nan 8.290 nan 0.000 0.411 188 K N 0.398 120.798 120.400 -0.000 0.000 2.001 188 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 188 K C 2.072 178.635 176.600 -0.060 0.000 1.048 188 K CA 1.250 57.549 56.287 0.021 0.000 0.932 188 K CB 0.031 32.572 32.500 0.068 0.000 0.715 188 K HN 0.265 nan 8.250 nan 0.000 0.437 189 R N -0.567 119.904 120.500 -0.048 0.000 2.105 189 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 189 R C 2.245 178.480 176.300 -0.109 0.000 1.135 189 R CA 1.371 57.434 56.100 -0.063 0.000 0.967 189 R CB -0.441 29.834 30.300 -0.041 0.000 0.861 189 R HN 0.299 nan 8.270 nan 0.000 0.442 190 G N 0.668 109.390 108.800 -0.129 0.000 2.744 190 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.211 190 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.211 190 G C 0.196 174.928 174.900 -0.280 0.000 1.143 190 G CA -0.047 44.957 45.100 -0.161 0.000 0.788 190 G HN 0.252 nan 8.290 nan 0.000 0.534 191 K N -0.444 119.700 120.400 -0.428 0.000 3.129 191 K HA -0.163 4.157 4.320 -0.000 0.000 0.273 191 K C -0.301 175.664 176.600 -1.059 0.000 1.123 191 K CA 0.698 56.448 56.287 -0.895 0.000 0.800 191 K CB -1.202 30.964 32.500 -0.558 0.000 1.238 191 K HN 0.515 nan 8.250 nan 0.000 0.492 192 E N 0.362 120.167 120.200 -0.658 0.000 1.802 192 E HA 0.037 4.387 4.350 -0.000 0.000 0.265 192 E C 0.253 176.574 176.600 -0.465 0.000 1.168 192 E CA -0.303 55.829 56.400 -0.447 0.000 1.033 192 E CB 0.059 29.628 29.700 -0.219 0.000 1.095 192 E HN 0.177 nan 8.360 nan 0.000 0.436 193 F N 0.270 119.959 119.950 -0.435 0.000 2.615 193 F HA 0.008 4.534 4.527 -0.000 0.000 0.297 193 F C 0.916 176.236 175.800 -0.799 0.000 1.124 193 F CA 0.341 57.895 58.000 -0.744 0.000 1.451 193 F CB 0.168 38.605 39.000 -0.937 0.000 1.103 193 F HN 0.354 nan 8.300 nan 0.000 0.569 194 H N 0.244 119.050 119.070 -0.439 0.000 2.595 194 H HA 0.586 5.142 4.556 -0.000 0.000 0.313 194 H C -0.753 174.254 175.328 -0.535 0.000 1.023 194 H CA -0.423 55.110 56.048 -0.858 0.000 1.218 194 H CB 1.494 30.368 29.762 -1.480 0.000 1.403 194 H HN -0.270 nan 8.280 nan 0.000 0.477 195 V N 5.767 125.536 119.914 -0.241 0.000 2.623 195 V HA 0.278 4.398 4.120 -0.000 0.000 0.304 195 V C 0.148 176.185 176.094 -0.095 0.000 1.054 195 V CA -0.656 61.546 62.300 -0.164 0.000 0.882 195 V CB 2.558 34.252 31.823 -0.216 0.000 1.002 195 V HN 0.596 nan 8.190 nan 0.000 0.424 196 I N 4.614 125.113 120.570 -0.119 0.000 2.321 196 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 196 I C -0.975 174.972 176.117 -0.283 0.000 0.998 196 I CA -0.221 61.015 61.300 -0.107 0.000 1.227 196 I CB 1.142 39.161 38.000 0.032 0.000 1.368 196 I HN 0.427 nan 8.210 nan 0.000 0.466 197 F N 4.518 124.372 119.950 -0.160 0.000 2.350 197 F HA 0.202 4.729 4.527 0.000 0.000 0.365 197 F C 0.664 176.489 175.800 0.040 0.000 1.122 197 F CA -0.653 57.291 58.000 -0.093 0.000 1.139 197 F CB 0.480 39.357 39.000 -0.206 0.000 1.220 197 F HN 0.376 nan 8.300 nan 0.000 0.499 198 D N 4.879 125.433 120.400 0.255 0.000 2.411 198 D HA 0.429 5.069 4.640 -0.000 0.000 0.225 198 D C -0.814 175.625 176.300 0.232 0.000 1.156 198 D CA 0.268 54.390 54.000 0.203 0.000 0.874 198 D CB 0.771 41.646 40.800 0.126 0.000 1.034 198 D HN 0.691 nan 8.370 nan 0.000 0.502 199 C N 1.213 120.655 119.300 0.236 0.000 3.231 199 C HA 0.552 5.012 4.460 -0.000 0.000 0.343 199 C C 0.128 175.244 174.990 0.210 0.000 1.349 199 C CA -0.923 58.218 59.018 0.204 0.000 1.209 199 C CB 0.579 28.425 27.740 0.177 0.000 1.475 199 C HN 0.482 nan 8.230 nan 0.000 0.460 200 S N 0.715 116.520 115.700 0.174 0.000 2.584 200 S HA 0.214 4.684 4.470 -0.000 0.000 0.270 200 S C 1.260 175.966 174.600 0.177 0.000 1.346 200 S CA 0.846 59.165 58.200 0.198 0.000 1.018 200 S CB 0.260 63.547 63.200 0.146 0.000 0.899 200 S HN 1.601 nan 8.310 nan 0.000 0.542 201 H N 0.717 119.847 119.070 0.099 0.000 2.489 201 H HA -0.011 4.545 4.556 -0.000 0.000 0.293 201 H C 1.145 176.477 175.328 0.006 0.000 1.066 201 H CA 1.714 57.786 56.048 0.040 0.000 1.305 201 H CB -0.546 29.245 29.762 0.048 0.000 1.386 201 H HN 0.755 nan 8.280 nan 0.000 0.551 202 E N 0.478 120.393 120.200 -0.475 0.000 2.107 202 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 202 E C 2.420 178.932 176.600 -0.146 0.000 0.982 202 E CA 0.873 57.078 56.400 -0.325 0.000 0.809 202 E CB -0.028 29.509 29.700 -0.272 0.000 0.756 202 E HN 0.295 nan 8.360 nan 0.000 0.459 203 M N 0.177 119.726 119.600 -0.085 0.000 2.159 203 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 203 M C 2.306 178.545 176.300 -0.103 0.000 1.063 203 M CA 1.418 56.681 55.300 -0.061 0.000 1.110 203 M CB -0.849 31.747 32.600 -0.007 0.000 1.374 203 M HN 0.197 nan 8.290 nan 0.000 0.411 204 A N 0.152 122.926 122.820 -0.077 0.000 1.898 204 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 204 A C 2.424 179.880 177.584 -0.213 0.000 1.181 204 A CA 1.869 53.833 52.037 -0.122 0.000 0.620 204 A CB -0.826 18.107 19.000 -0.112 0.000 0.819 204 A HN 0.468 nan 8.150 nan 0.000 0.442 205 A N -0.405 122.317 122.820 -0.163 0.000 1.902 205 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 205 A C 2.382 179.909 177.584 -0.095 0.000 1.181 205 A CA 1.977 53.944 52.037 -0.117 0.000 0.623 205 A CB -1.325 17.627 19.000 -0.079 0.000 0.818 205 A HN 0.711 nan 8.150 nan 0.000 0.443 206 G N -0.555 108.181 108.800 -0.106 0.000 2.408 206 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 206 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 206 G C 1.438 176.262 174.900 -0.126 0.000 1.150 206 G CA 1.143 46.188 45.100 -0.090 0.000 0.776 206 G HN 0.427 nan 8.290 nan 0.000 0.542 207 I N 0.531 120.974 120.570 -0.212 0.000 2.500 207 I HA 0.121 4.291 4.170 -0.000 0.000 0.252 207 I C 2.534 178.467 176.117 -0.308 0.000 1.142 207 I CA 0.438 61.559 61.300 -0.299 0.000 1.451 207 I CB -0.055 37.614 38.000 -0.551 0.000 1.093 207 I HN 0.083 nan 8.210 nan 0.000 0.430 208 L N -0.058 120.974 121.223 -0.319 0.000 2.042 208 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 208 L C 2.449 179.219 176.870 -0.166 0.000 1.076 208 L CA 1.547 56.162 54.840 -0.375 0.000 0.749 208 L CB -0.770 40.942 42.059 -0.578 0.000 0.893 208 L HN 0.168 nan 8.230 nan 0.000 0.432 209 K N -0.459 119.938 120.400 -0.004 0.000 2.063 209 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 209 K C 2.184 178.798 176.600 0.024 0.000 1.048 209 K CA 1.186 57.527 56.287 0.090 0.000 0.928 209 K CB -0.120 32.414 32.500 0.057 0.000 0.713 209 K HN 0.322 nan 8.250 nan 0.000 0.442 210 Q N -0.018 119.762 119.800 -0.033 0.000 2.167 210 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 210 Q C 2.144 178.124 176.000 -0.034 0.000 0.970 210 Q CA 1.362 57.146 55.803 -0.032 0.000 0.855 210 Q CB -0.139 28.569 28.738 -0.050 0.000 0.911 210 Q HN 0.342 nan 8.270 nan 0.000 0.438 211 A N 0.725 123.502 122.820 -0.072 0.000 1.968 211 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 211 A C 2.112 179.675 177.584 -0.035 0.000 1.169 211 A CA 0.755 52.746 52.037 -0.076 0.000 0.638 211 A CB -0.413 18.491 19.000 -0.159 0.000 0.812 211 A HN 0.293 nan 8.150 nan 0.000 0.446 212 L N -0.068 121.164 121.223 0.016 0.000 2.005 212 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 212 L C 2.668 179.572 176.870 0.057 0.000 1.072 212 L CA 2.184 57.077 54.840 0.088 0.000 0.744 212 L CB -0.799 41.386 42.059 0.209 0.000 0.895 212 L HN 0.315 nan 8.230 nan 0.000 0.433 213 A N -0.852 121.994 122.820 0.043 0.000 2.042 213 A HA -0.239 4.081 4.320 -0.000 0.000 0.222 213 A C 2.114 179.710 177.584 0.021 0.000 1.167 213 A CA 2.206 54.260 52.037 0.028 0.000 0.649 213 A CB -0.589 18.422 19.000 0.018 0.000 0.809 213 A HN 0.543 nan 8.150 nan 0.000 0.457 214 M N -1.594 118.013 119.600 0.011 0.000 2.428 214 M HA 0.161 4.641 4.480 -0.000 0.000 0.239 214 M C 1.245 177.552 176.300 0.011 0.000 1.121 214 M CA 0.865 56.169 55.300 0.007 0.000 1.019 214 M CB -0.360 32.237 32.600 -0.005 0.000 1.485 214 M HN 0.736 nan 8.290 nan 0.000 0.484 215 G N 1.687 110.499 108.800 0.021 0.000 2.198 215 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 215 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 215 G C 0.433 175.343 174.900 0.017 0.000 1.042 215 G CA 0.295 45.423 45.100 0.047 0.000 0.791 215 G HN 0.516 nan 8.290 nan 0.000 0.502 216 M N -0.573 118.963 119.600 -0.108 0.000 2.416 216 M HA 0.384 4.864 4.480 -0.000 0.000 0.337 216 M C 0.731 176.862 176.300 -0.282 0.000 1.074 216 M CA 0.099 55.095 55.300 -0.506 0.000 0.968 216 M CB 0.455 32.682 32.600 -0.621 0.000 1.472 216 M HN 0.114 nan 8.290 nan 0.000 0.539 217 M N 1.996 121.601 119.600 0.008 0.000 2.901 217 M HA 0.316 4.796 4.480 -0.000 0.000 0.294 217 M C 0.102 176.505 176.300 0.172 0.000 1.255 217 M CA 0.222 55.606 55.300 0.140 0.000 1.274 217 M CB -0.545 32.147 32.600 0.154 0.000 1.173 217 M HN 0.155 nan 8.290 nan 0.000 0.525 218 T N -2.510 112.182 114.554 0.230 0.000 2.778 218 T HA 0.413 4.763 4.350 -0.000 0.000 0.293 218 T C 0.998 175.761 174.700 0.105 0.000 1.144 218 T CA -0.700 61.510 62.100 0.184 0.000 1.010 218 T CB 1.782 70.803 68.868 0.254 0.000 1.325 218 T HN 0.511 nan 8.240 nan 0.000 0.515 219 E N 0.216 120.368 120.200 -0.081 0.000 2.396 219 E HA -0.169 4.181 4.350 -0.000 0.000 0.200 219 E C 0.976 177.370 176.600 -0.343 0.000 1.023 219 E CA 1.309 57.571 56.400 -0.231 0.000 0.857 219 E CB -0.656 28.844 29.700 -0.333 0.000 0.775 219 E HN 0.784 nan 8.360 nan 0.000 0.525 220 Y N -0.089 120.097 120.300 -0.190 0.000 2.457 220 Y HA 0.041 4.591 4.550 -0.000 0.000 0.292 220 Y C 0.561 176.053 175.900 -0.679 0.000 1.125 220 Y CA 0.385 58.149 58.100 -0.560 0.000 1.254 220 Y CB -0.103 37.879 38.460 -0.796 0.000 1.012 220 Y HN -0.046 nan 8.280 nan 0.000 0.555 221 Y N -0.718 119.486 120.300 -0.161 0.000 2.360 221 Y HA 0.392 4.942 4.550 0.000 0.000 0.337 221 Y C -0.265 175.441 175.900 -0.322 0.000 1.039 221 Y CA -1.122 56.816 58.100 -0.270 0.000 1.109 221 Y CB 1.074 39.386 38.460 -0.246 0.000 1.201 221 Y HN -0.076 nan 8.280 nan 0.000 0.458 222 H N 2.804 121.642 119.070 -0.388 0.000 2.658 222 H HA 0.409 4.965 4.556 -0.000 0.000 0.337 222 H C -1.800 173.431 175.328 -0.162 0.000 1.009 222 H CA -0.881 55.066 56.048 -0.168 0.000 1.231 222 H CB 0.786 30.594 29.762 0.077 0.000 1.508 222 H HN 0.623 nan 8.280 nan 0.000 0.517 223 Y N 5.091 125.719 120.300 0.547 0.000 2.328 223 Y HA 0.311 4.861 4.550 0.000 0.000 0.337 223 Y C -0.112 175.949 175.900 0.268 0.000 0.966 223 Y CA -0.757 57.499 58.100 0.260 0.000 1.136 223 Y CB 1.000 39.585 38.460 0.208 0.000 1.170 223 Y HN 0.480 nan 8.280 nan 0.000 0.470 224 I N 4.384 125.107 120.570 0.254 0.000 2.359 224 I HA 0.283 4.453 4.170 -0.000 0.000 0.294 224 I C -0.931 175.165 176.117 -0.034 0.000 0.987 224 I CA -0.474 60.929 61.300 0.171 0.000 1.225 224 I CB 0.798 38.873 38.000 0.126 0.000 1.366 224 I HN 0.400 nan 8.210 nan 0.000 0.466 225 F N 3.827 123.932 119.950 0.259 0.000 2.436 225 F HA 0.247 4.775 4.527 0.000 0.000 0.340 225 F C 1.472 177.404 175.800 0.220 0.000 1.113 225 F CA -0.282 57.870 58.000 0.253 0.000 1.022 225 F CB 1.822 40.956 39.000 0.223 0.000 1.128 225 F HN 0.389 nan 8.300 nan 0.000 0.466 226 T N 0.585 115.354 114.554 0.357 0.000 2.942 226 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 226 T C 1.064 175.921 174.700 0.262 0.000 1.062 226 T CA 0.973 63.219 62.100 0.244 0.000 1.139 226 T CB -0.083 68.874 68.868 0.148 0.000 0.883 226 T HN 0.602 nan 8.240 nan 0.000 0.468 227 T N 1.282 116.027 114.554 0.318 0.000 2.930 227 T HA 0.179 4.529 4.350 -0.000 0.000 0.306 227 T C 1.166 176.004 174.700 0.230 0.000 1.045 227 T CA -0.215 62.044 62.100 0.266 0.000 1.134 227 T CB 0.280 69.314 68.868 0.275 0.000 0.961 227 T HN 0.176 nan 8.240 nan 0.000 0.545 228 L N 3.086 124.420 121.223 0.184 0.000 2.554 228 L HA 0.187 4.527 4.340 -0.000 0.000 0.226 228 L C 1.377 178.326 176.870 0.132 0.000 1.137 228 L CA 0.412 55.340 54.840 0.148 0.000 0.863 228 L CB 0.012 42.119 42.059 0.081 0.000 0.985 228 L HN 0.602 nan 8.230 nan 0.000 0.451 229 D N -0.087 120.367 120.400 0.090 0.000 2.427 229 D HA 0.033 4.673 4.640 -0.000 0.000 0.224 229 D C 1.764 178.074 176.300 0.015 0.000 1.157 229 D CA 0.005 54.006 54.000 0.002 0.000 0.828 229 D CB 0.826 41.391 40.800 -0.393 0.000 0.974 229 D HN 0.099 nan 8.370 nan 0.000 0.498 230 L N 0.005 121.278 121.223 0.082 0.000 2.043 230 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 230 L C 1.718 178.589 176.870 0.002 0.000 1.075 230 L CA 1.572 56.429 54.840 0.028 0.000 0.752 230 L CB -0.761 41.351 42.059 0.089 0.000 0.891 230 L HN 0.080 nan 8.230 nan 0.000 0.432 231 F N -0.748 119.110 119.950 -0.153 0.000 2.583 231 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 231 F C 2.003 177.391 175.800 -0.687 0.000 1.131 231 F CA 0.589 58.410 58.000 -0.298 0.000 1.467 231 F CB 0.045 38.942 39.000 -0.171 0.000 1.097 231 F HN 0.206 nan 8.300 nan 0.000 0.586 232 A N -0.350 122.108 122.820 -0.603 0.000 2.238 232 A HA 0.178 4.498 4.320 -0.000 0.000 0.210 232 A C 0.495 177.889 177.584 -0.316 0.000 1.179 232 A CA -0.055 51.563 52.037 -0.698 0.000 0.827 232 A CB -0.343 18.548 19.000 -0.182 0.000 0.856 232 A HN 0.164 nan 8.150 nan 0.000 0.488 233 L N 1.209 122.288 121.223 -0.239 0.000 2.367 233 L HA 0.191 4.531 4.340 -0.000 0.000 0.275 233 L C 0.096 176.870 176.870 -0.160 0.000 1.129 233 L CA -0.146 54.609 54.840 -0.141 0.000 0.839 233 L CB 0.538 42.512 42.059 -0.142 0.000 1.133 233 L HN 0.181 nan 8.230 nan 0.000 0.453 234 D N 2.843 123.183 120.400 -0.100 0.000 2.426 234 D HA -0.047 4.593 4.640 -0.000 0.000 0.261 234 D C 0.484 176.757 176.300 -0.045 0.000 1.245 234 D CA 0.479 54.424 54.000 -0.093 0.000 0.917 234 D CB 0.903 41.660 40.800 -0.072 0.000 1.123 234 D HN 0.261 nan 8.370 nan 0.000 0.508 235 V N 3.963 123.834 119.914 -0.072 0.000 3.483 235 V HA 0.014 4.134 4.120 -0.000 0.000 0.301 235 V C 1.742 177.790 176.094 -0.078 0.000 1.389 235 V CA 0.031 62.335 62.300 0.007 0.000 1.101 235 V CB 0.362 32.173 31.823 -0.019 0.000 0.971 235 V HN 0.481 nan 8.190 nan 0.000 0.434 236 E N 1.877 121.995 120.200 -0.137 0.000 2.077 236 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 236 E C -0.525 175.966 176.600 -0.182 0.000 0.989 236 E CA 1.786 58.105 56.400 -0.134 0.000 0.800 236 E CB -0.820 28.826 29.700 -0.091 0.000 0.746 236 E HN 0.436 nan 8.360 nan 0.000 0.452 237 P HA -0.068 nan 4.420 nan 0.000 0.234 237 P C -0.080 176.897 177.300 -0.538 0.000 1.167 237 P CA 1.068 63.827 63.100 -0.569 0.000 0.763 237 P CB 0.024 31.117 31.700 -1.011 0.000 0.835 238 Y N -1.830 118.468 120.300 -0.003 0.000 2.425 238 Y HA 0.207 4.757 4.550 -0.000 0.000 0.261 238 Y C 2.036 177.920 175.900 -0.026 0.000 1.084 238 Y CA -0.479 57.625 58.100 0.007 0.000 1.248 238 Y CB -0.556 37.909 38.460 0.008 0.000 1.270 238 Y HN -0.126 nan 8.280 nan 0.000 0.524 239 R N -0.823 119.660 120.500 -0.028 0.000 2.237 239 R HA -0.083 4.257 4.340 -0.000 0.000 0.219 239 R C 0.504 176.671 176.300 -0.223 0.000 1.080 239 R CA 1.529 57.528 56.100 -0.167 0.000 0.995 239 R CB -0.796 29.302 30.300 -0.337 0.000 0.875 239 R HN 0.235 nan 8.270 nan 0.000 0.462 240 Y N 1.132 121.455 120.300 0.038 0.000 2.482 240 Y HA 0.124 4.674 4.550 -0.000 0.000 0.270 240 Y C 2.298 178.218 175.900 0.032 0.000 1.152 240 Y CA 0.484 58.598 58.100 0.023 0.000 1.292 240 Y CB 0.472 38.936 38.460 0.006 0.000 1.070 240 Y HN 0.248 nan 8.280 nan 0.000 0.528 241 S N -1.764 114.033 115.700 0.162 0.000 2.478 241 S HA 0.254 4.724 4.470 -0.000 0.000 0.222 241 S C 1.994 176.646 174.600 0.086 0.000 1.008 241 S CA 0.650 58.931 58.200 0.135 0.000 0.928 241 S CB -0.082 63.216 63.200 0.164 0.000 0.781 241 S HN 0.523 nan 8.310 nan 0.000 0.518 242 G N 0.966 109.803 108.800 0.062 0.000 2.195 242 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.246 242 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.246 242 G C 0.264 175.166 174.900 0.003 0.000 0.984 242 G CA 0.091 45.198 45.100 0.012 0.000 0.633 242 G HN 1.557 nan 8.290 nan 0.000 0.525 243 V N -1.240 118.712 119.914 0.064 0.000 3.139 243 V HA 0.501 4.621 4.120 -0.000 0.000 0.307 243 V C 0.357 176.458 176.094 0.012 0.000 1.095 243 V CA -0.011 62.338 62.300 0.082 0.000 1.160 243 V CB 0.840 32.786 31.823 0.205 0.000 1.003 243 V HN 0.337 nan 8.190 nan 0.000 0.489 244 N N 2.973 121.631 118.700 -0.070 0.000 2.424 244 N HA 0.673 5.413 4.740 -0.000 0.000 0.271 244 N C -0.752 174.778 175.510 0.034 0.000 0.985 244 N CA -0.347 52.548 53.050 -0.259 0.000 0.921 244 N CB 1.442 39.360 38.487 -0.948 0.000 1.149 244 N HN 0.739 nan 8.380 nan 0.000 0.492 245 M N 1.785 121.483 119.600 0.164 0.000 2.197 245 M HA 0.370 4.850 4.480 -0.000 0.000 0.301 245 M C -1.085 175.436 176.300 0.367 0.000 0.987 245 M CA -0.481 55.062 55.300 0.406 0.000 0.921 245 M CB 1.975 34.795 32.600 0.367 0.000 1.569 245 M HN 0.384 nan 8.290 nan 0.000 0.431 246 T N 1.535 116.376 114.554 0.480 0.000 2.876 246 T HA 0.884 5.234 4.350 -0.000 0.000 0.289 246 T C -0.113 174.732 174.700 0.241 0.000 1.014 246 T CA -0.732 61.571 62.100 0.339 0.000 0.986 246 T CB 2.130 71.276 68.868 0.463 0.000 1.021 246 T HN 0.889 nan 8.240 nan 0.000 0.458 247 G N 0.874 109.701 108.800 0.045 0.000 2.731 247 G HA2 0.731 4.691 3.960 -0.000 0.000 0.309 247 G HA3 0.731 4.691 3.960 -0.000 0.000 0.309 247 G C -2.090 172.607 174.900 -0.339 0.000 1.273 247 G CA -0.667 44.414 45.100 -0.031 0.000 0.798 247 G HN 0.496 nan 8.290 nan 0.000 0.509 248 F N -0.495 119.508 119.950 0.090 0.000 2.611 248 F HA 0.834 5.361 4.527 -0.000 0.000 0.324 248 F C 0.379 176.205 175.800 0.043 0.000 1.061 248 F CA -0.807 57.217 58.000 0.040 0.000 0.954 248 F CB 2.643 41.642 39.000 -0.002 0.000 1.301 248 F HN 0.417 nan 8.300 nan 0.000 0.482 249 R N 2.178 122.817 120.500 0.232 0.000 2.510 249 R HA 0.474 4.814 4.340 -0.000 0.000 0.287 249 R C -0.780 175.577 176.300 0.094 0.000 1.084 249 R CA -0.293 55.876 56.100 0.115 0.000 0.934 249 R CB 1.606 31.904 30.300 -0.003 0.000 1.201 249 R HN 0.950 nan 8.270 nan 0.000 0.431 250 I N 3.893 124.497 120.570 0.057 0.000 3.854 250 I HA 0.126 4.296 4.170 -0.000 0.000 0.312 250 I C -0.116 176.000 176.117 -0.001 0.000 1.273 250 I CA -0.212 61.103 61.300 0.026 0.000 1.298 250 I CB 0.556 38.518 38.000 -0.062 0.000 1.071 250 I HN 0.504 nan 8.210 nan 0.000 0.428 251 L N 2.182 123.405 121.223 0.000 0.000 2.418 251 L HA 0.102 4.442 4.340 -0.000 0.000 0.274 251 L C 0.292 177.142 176.870 -0.034 0.000 1.135 251 L CA 0.395 55.221 54.840 -0.022 0.000 0.870 251 L CB 0.020 42.080 42.059 0.000 0.000 1.154 251 L HN 0.085 nan 8.230 nan 0.000 0.462 252 N N 2.126 120.799 118.700 -0.045 0.000 3.124 252 N HA 0.020 4.760 4.740 -0.000 0.000 0.284 252 N C 0.952 176.433 175.510 -0.049 0.000 1.209 252 N CA 0.552 53.573 53.050 -0.047 0.000 1.149 252 N CB 0.212 38.670 38.487 -0.049 0.000 1.434 252 N HN 0.765 nan 8.380 nan 0.000 0.529 253 T N -1.792 112.731 114.554 -0.053 0.000 3.085 253 T HA 0.027 4.377 4.350 -0.000 0.000 0.263 253 T C 1.308 175.999 174.700 -0.015 0.000 1.127 253 T CA 0.564 62.652 62.100 -0.019 0.000 1.103 253 T CB 0.106 68.977 68.868 0.006 0.000 0.921 253 T HN 0.114 nan 8.240 nan 0.000 0.510 254 E N 1.939 122.117 120.200 -0.037 0.000 2.152 254 E HA 0.077 4.427 4.350 -0.000 0.000 0.192 254 E C 0.962 177.552 176.600 -0.016 0.000 0.983 254 E CA 0.113 56.499 56.400 -0.024 0.000 0.818 254 E CB -0.294 29.386 29.700 -0.034 0.000 0.758 254 E HN 0.566 nan 8.360 nan 0.000 0.467 255 N N 0.546 119.230 118.700 -0.026 0.000 2.468 255 N HA -0.049 4.691 4.740 -0.000 0.000 0.265 255 N C 0.277 175.778 175.510 -0.015 0.000 1.199 255 N CA 0.504 53.538 53.050 -0.028 0.000 0.928 255 N CB 1.034 39.494 38.487 -0.046 0.000 1.059 255 N HN -0.049 nan 8.380 nan 0.000 0.467 256 T N 3.537 118.086 114.554 -0.008 0.000 2.777 256 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 256 T C 1.665 176.368 174.700 0.005 0.000 1.040 256 T CA 1.152 63.254 62.100 0.005 0.000 1.141 256 T CB 0.004 68.876 68.868 0.008 0.000 0.868 256 T HN 0.592 nan 8.240 nan 0.000 0.444 257 Q N 0.303 120.099 119.800 -0.006 0.000 2.181 257 Q HA -0.076 4.264 4.340 -0.000 0.000 0.205 257 Q C 2.459 178.455 176.000 -0.005 0.000 0.980 257 Q CA 1.104 56.906 55.803 -0.003 0.000 0.862 257 Q CB -0.299 28.428 28.738 -0.018 0.000 0.905 257 Q HN 0.382 nan 8.270 nan 0.000 0.429 258 V N -0.164 119.736 119.914 -0.023 0.000 2.719 258 V HA -0.140 3.980 4.120 -0.000 0.000 0.252 258 V C 2.067 178.147 176.094 -0.024 0.000 1.065 258 V CA 1.287 63.564 62.300 -0.039 0.000 1.086 258 V CB -0.011 31.778 31.823 -0.056 0.000 0.700 258 V HN 0.234 nan 8.190 nan 0.000 0.467 259 S N 0.973 116.675 115.700 0.003 0.000 2.368 259 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 259 S C 2.259 176.884 174.600 0.041 0.000 1.029 259 S CA 1.648 59.866 58.200 0.029 0.000 0.988 259 S CB -0.271 62.956 63.200 0.045 0.000 0.838 259 S HN 0.806 nan 8.310 nan 0.000 0.462 260 S N 1.634 117.359 115.700 0.042 0.000 2.423 260 S HA 0.044 4.514 4.470 -0.000 0.000 0.231 260 S C 1.741 176.392 174.600 0.085 0.000 1.014 260 S CA 0.734 58.971 58.200 0.061 0.000 0.965 260 S CB -0.625 62.610 63.200 0.058 0.000 0.785 260 S HN 0.472 nan 8.310 nan 0.000 0.495 261 I N 1.279 121.889 120.570 0.067 0.000 2.286 261 I HA -0.027 4.143 4.170 -0.000 0.000 0.245 261 I C 2.253 178.433 176.117 0.105 0.000 1.104 261 I CA 1.034 62.394 61.300 0.099 0.000 1.397 261 I CB -0.340 37.666 38.000 0.010 0.000 1.072 261 I HN 0.252 nan 8.210 nan 0.000 0.417 262 I N 0.649 121.225 120.570 0.010 0.000 2.454 262 I HA -0.262 3.908 4.170 -0.000 0.000 0.254 262 I C 2.477 178.666 176.117 0.120 0.000 1.156 262 I CA 1.261 62.552 61.300 -0.016 0.000 1.433 262 I CB -0.260 37.686 38.000 -0.090 0.000 1.082 262 I HN 0.322 nan 8.210 nan 0.000 0.432 263 E N 1.379 121.646 120.200 0.112 0.000 2.028 263 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 263 E C 2.072 178.735 176.600 0.105 0.000 0.984 263 E CA 0.933 57.398 56.400 0.108 0.000 0.800 263 E CB 0.161 29.912 29.700 0.085 0.000 0.758 263 E HN 0.342 nan 8.360 nan 0.000 0.448 264 K N 0.388 120.867 120.400 0.132 0.000 2.211 264 K HA -0.185 4.135 4.320 -0.000 0.000 0.204 264 K C 1.906 178.496 176.600 -0.017 0.000 1.047 264 K CA 1.313 57.668 56.287 0.113 0.000 0.935 264 K CB -0.286 32.367 32.500 0.256 0.000 0.728 264 K HN 0.443 nan 8.250 nan 0.000 0.452 265 W N 1.571 122.742 121.300 -0.214 0.000 2.407 265 W HA -0.100 4.560 4.660 -0.000 0.000 0.305 265 W C 1.469 177.836 176.519 -0.253 0.000 1.196 265 W CA 1.252 58.349 57.345 -0.414 0.000 1.311 265 W CB -0.391 28.887 29.460 -0.302 0.000 1.135 265 W HN -0.032 nan 8.180 nan 0.000 0.514 266 S N 1.516 117.184 115.700 -0.053 0.000 2.419 266 S HA -0.232 4.238 4.470 -0.000 0.000 0.235 266 S C 1.864 176.347 174.600 -0.195 0.000 1.019 266 S CA 1.998 60.125 58.200 -0.122 0.000 0.982 266 S CB -0.452 62.782 63.200 0.058 0.000 0.789 266 S HN 0.317 nan 8.310 nan 0.000 0.490 267 M N 0.761 120.264 119.600 -0.162 0.000 2.156 267 M HA -0.002 4.478 4.480 -0.000 0.000 0.264 267 M C 0.929 177.113 176.300 -0.193 0.000 1.067 267 M CA 1.045 56.266 55.300 -0.132 0.000 1.131 267 M CB -0.277 32.279 32.600 -0.072 0.000 1.368 267 M HN 0.270 nan 8.290 nan 0.000 0.416 276 P HA 0.023 nan 4.420 nan 0.000 0.218 276 P C 0.109 177.399 177.300 -0.017 0.000 1.147 276 P CA 0.886 63.978 63.100 -0.013 0.000 0.863 276 P CB 0.239 31.931 31.700 -0.014 0.000 0.812 277 D N -0.542 119.849 120.400 -0.015 0.000 2.342 277 D HA 0.014 4.654 4.640 -0.000 0.000 0.221 277 D C 1.538 177.828 176.300 -0.017 0.000 1.101 277 D CA 0.291 54.281 54.000 -0.016 0.000 0.837 277 D CB 0.093 40.884 40.800 -0.014 0.000 0.938 277 D HN 0.070 nan 8.370 nan 0.000 0.508 278 S N -0.955 114.736 115.700 -0.016 0.000 2.345 278 S HA 0.078 4.548 4.470 -0.000 0.000 0.219 278 S C 1.980 176.567 174.600 -0.022 0.000 1.031 278 S CA 0.966 59.156 58.200 -0.017 0.000 0.984 278 S CB -0.424 62.772 63.200 -0.008 0.000 0.874 278 S HN 0.282 nan 8.310 nan 0.000 0.451 279 G N 0.781 109.569 108.800 -0.019 0.000 2.141 279 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.242 279 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.242 279 G C -0.195 174.693 174.900 -0.020 0.000 0.982 279 G CA 0.210 45.299 45.100 -0.017 0.000 0.662 279 G HN 0.439 nan 8.290 nan 0.000 0.527 280 L N 0.541 121.757 121.223 -0.011 0.000 2.331 280 L HA 0.631 4.971 4.340 -0.000 0.000 0.275 280 L C 1.151 178.018 176.870 -0.005 0.000 1.022 280 L CA -1.237 53.607 54.840 0.007 0.000 0.812 280 L CB 1.224 43.322 42.059 0.065 0.000 1.257 280 L HN 0.090 nan 8.230 nan 0.000 0.435 281 L N 2.341 123.543 121.223 -0.034 0.000 2.453 281 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 281 L C 0.060 176.966 176.870 0.059 0.000 1.182 281 L CA -0.310 54.515 54.840 -0.025 0.000 0.858 281 L CB 0.158 42.160 42.059 -0.096 0.000 1.120 281 L HN 0.465 nan 8.230 nan 0.000 0.474 282 D N 2.027 122.458 120.400 0.051 0.000 2.304 282 D HA 0.269 4.909 4.640 -0.000 0.000 0.250 282 D C 1.023 177.387 176.300 0.106 0.000 1.107 282 D CA 0.685 54.727 54.000 0.070 0.000 0.885 282 D CB 1.522 42.341 40.800 0.032 0.000 1.192 282 D HN 0.788 nan 8.370 nan 0.000 0.436 283 G N 1.706 110.581 108.800 0.126 0.000 2.198 283 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 283 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 283 G C 0.072 175.131 174.900 0.265 0.000 1.025 283 G CA -0.063 45.118 45.100 0.135 0.000 0.769 283 G HN 0.433 nan 8.290 nan 0.000 0.507 284 F N 0.554 120.592 119.950 0.146 0.000 2.384 284 F HA 0.693 5.220 4.527 0.000 0.000 0.338 284 F C 0.779 176.710 175.800 0.217 0.000 1.103 284 F CA -1.341 56.747 58.000 0.147 0.000 1.157 284 F CB 0.903 39.941 39.000 0.064 0.000 1.167 284 F HN 0.118 nan 8.300 nan 0.000 0.529 285 M N 7.245 126.477 119.600 -0.614 0.000 2.220 285 M HA 0.175 4.655 4.480 -0.000 0.000 0.343 285 M C -0.051 175.851 176.300 -0.662 0.000 1.470 285 M CA -0.255 54.663 55.300 -0.636 0.000 1.161 285 M CB 0.095 32.085 32.600 -1.016 0.000 1.737 285 M HN 0.858 nan 8.290 nan 0.000 0.464 286 T N 1.138 115.568 114.554 -0.206 0.000 2.726 286 T HA 0.172 4.522 4.350 -0.000 0.000 0.294 286 T C 1.005 175.643 174.700 -0.104 0.000 1.013 286 T CA -0.508 61.560 62.100 -0.052 0.000 0.996 286 T CB 0.796 69.705 68.868 0.068 0.000 1.016 286 T HN 0.689 nan 8.240 nan 0.000 0.529 287 T N 1.089 115.635 114.554 -0.013 0.000 2.857 287 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 287 T C 1.736 176.466 174.700 0.051 0.000 1.048 287 T CA 1.432 63.535 62.100 0.006 0.000 1.139 287 T CB -0.666 68.231 68.868 0.048 0.000 0.874 287 T HN 0.924 nan 8.240 nan 0.000 0.455 288 D N 1.992 122.453 120.400 0.101 0.000 2.228 288 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 288 D C 1.773 178.139 176.300 0.111 0.000 0.988 288 D CA 1.389 55.474 54.000 0.142 0.000 0.864 288 D CB -0.358 40.543 40.800 0.168 0.000 0.928 288 D HN 0.469 nan 8.370 nan 0.000 0.469 289 A N 0.155 122.990 122.820 0.025 0.000 1.993 289 A HA 0.570 4.890 4.320 -0.000 0.000 0.207 289 A C 2.320 179.842 177.584 -0.103 0.000 1.224 289 A CA 0.876 52.892 52.037 -0.035 0.000 0.749 289 A CB -0.423 18.479 19.000 -0.163 0.000 0.884 289 A HN 0.297 nan 8.150 nan 0.000 0.467 290 A N 0.138 122.853 122.820 -0.175 0.000 1.972 290 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 290 A C 2.069 179.688 177.584 0.057 0.000 1.169 290 A CA 1.387 53.339 52.037 -0.142 0.000 0.635 290 A CB -0.541 18.345 19.000 -0.190 0.000 0.810 290 A HN 0.453 nan 8.150 nan 0.000 0.446 291 L N -1.869 119.403 121.223 0.082 0.000 2.072 291 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 291 L C 2.707 179.704 176.870 0.211 0.000 1.079 291 L CA 1.512 56.439 54.840 0.144 0.000 0.752 291 L CB -0.411 41.736 42.059 0.148 0.000 0.906 291 L HN 0.489 nan 8.230 nan 0.000 0.436 292 M N -0.499 119.233 119.600 0.221 0.000 2.117 292 M HA -0.280 4.200 4.480 -0.000 0.000 0.262 292 M C 2.225 178.694 176.300 0.282 0.000 1.065 292 M CA 1.882 57.349 55.300 0.279 0.000 1.114 292 M CB -0.691 32.089 32.600 0.299 0.000 1.361 292 M HN 0.210 nan 8.290 nan 0.000 0.408 293 Y N 0.086 120.463 120.300 0.129 0.000 2.274 293 Y HA -0.211 4.339 4.550 -0.000 0.000 0.290 293 Y C 1.566 177.591 175.900 0.209 0.000 1.145 293 Y CA 1.916 60.098 58.100 0.136 0.000 1.203 293 Y CB -0.189 38.320 38.460 0.082 0.000 0.984 293 Y HN 0.280 nan 8.280 nan 0.000 0.533 294 D N 0.009 120.632 120.400 0.372 0.000 2.194 294 D HA -0.063 4.577 4.640 -0.000 0.000 0.204 294 D C 2.236 178.675 176.300 0.232 0.000 0.964 294 D CA 1.143 55.334 54.000 0.318 0.000 0.846 294 D CB -0.303 40.675 40.800 0.296 0.000 0.962 294 D HN 0.477 nan 8.370 nan 0.000 0.490 295 A N 0.377 123.348 122.820 0.252 0.000 1.933 295 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 295 A C 2.418 180.184 177.584 0.303 0.000 1.175 295 A CA 1.068 53.287 52.037 0.303 0.000 0.628 295 A CB -0.642 18.600 19.000 0.403 0.000 0.814 295 A HN 0.151 nan 8.150 nan 0.000 0.444 296 V N -0.640 119.354 119.914 0.133 0.000 2.515 296 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 296 V C 2.289 178.288 176.094 -0.159 0.000 1.058 296 V CA 2.296 64.538 62.300 -0.096 0.000 1.064 296 V CB -0.982 30.607 31.823 -0.390 0.000 0.675 296 V HN 0.711 nan 8.190 nan 0.000 0.461 297 H N -0.970 117.926 119.070 -0.291 0.000 2.307 297 H HA -0.061 4.495 4.556 0.000 0.000 0.303 297 H C 2.229 177.175 175.328 -0.636 0.000 1.073 297 H CA 1.808 57.509 56.048 -0.579 0.000 1.338 297 H CB -0.334 28.950 29.762 -0.797 0.000 1.389 297 H HN 0.162 nan 8.280 nan 0.000 0.503 298 V N 0.027 119.760 119.914 -0.300 0.000 2.287 298 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 298 V C 2.376 178.476 176.094 0.011 0.000 1.053 298 V CA 1.662 63.897 62.300 -0.108 0.000 1.027 298 V CB -0.585 31.334 31.823 0.160 0.000 0.646 298 V HN 0.260 nan 8.190 nan 0.000 0.447 299 V N -0.207 119.739 119.914 0.053 0.000 2.392 299 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 299 V C 2.547 178.778 176.094 0.228 0.000 1.059 299 V CA 2.400 64.752 62.300 0.087 0.000 1.051 299 V CB -0.643 31.203 31.823 0.037 0.000 0.658 299 V HN 0.571 nan 8.190 nan 0.000 0.455 300 S N -0.470 115.320 115.700 0.149 0.000 2.383 300 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 300 S C 1.984 176.632 174.600 0.079 0.000 1.026 300 S CA 1.287 59.573 58.200 0.142 0.000 0.981 300 S CB -0.137 63.034 63.200 -0.049 0.000 0.818 300 S HN 0.401 nan 8.310 nan 0.000 0.472 301 V N 1.813 121.716 119.914 -0.018 0.000 2.469 301 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 301 V C 2.490 178.675 176.094 0.152 0.000 1.064 301 V CA 1.694 64.021 62.300 0.046 0.000 1.066 301 V CB -1.030 30.825 31.823 0.054 0.000 0.667 301 V HN 0.551 nan 8.190 nan 0.000 0.461 302 A N -0.576 122.371 122.820 0.213 0.000 1.930 302 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 302 A C 2.335 180.180 177.584 0.436 0.000 1.176 302 A CA 1.467 53.691 52.037 0.311 0.000 0.632 302 A CB -0.468 18.711 19.000 0.299 0.000 0.819 302 A HN 0.317 nan 8.150 nan 0.000 0.445 303 V N 0.112 120.302 119.914 0.460 0.000 2.392 303 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 303 V C 2.658 178.869 176.094 0.194 0.000 1.059 303 V CA 2.295 64.782 62.300 0.311 0.000 1.051 303 V CB -0.802 31.177 31.823 0.260 0.000 0.658 303 V HN 0.737 nan 8.190 nan 0.000 0.455 304 Q N -0.377 119.521 119.800 0.164 0.000 2.181 304 Q HA -0.244 4.096 4.340 -0.000 0.000 0.205 304 Q C 2.028 178.097 176.000 0.114 0.000 0.980 304 Q CA 1.564 57.435 55.803 0.113 0.000 0.862 304 Q CB -0.018 28.778 28.738 0.097 0.000 0.905 304 Q HN 0.689 nan 8.270 nan 0.000 0.429 305 Q N -1.331 118.560 119.800 0.151 0.000 2.320 305 Q HA 0.037 4.377 4.340 -0.000 0.000 0.201 305 Q C -0.686 175.405 176.000 0.151 0.000 0.910 305 Q CA -0.177 55.697 55.803 0.118 0.000 0.946 305 Q CB 0.627 29.423 28.738 0.097 0.000 1.062 305 Q HN 0.137 nan 8.270 nan 0.000 0.503 306 F N 0.121 120.066 119.950 -0.008 0.000 2.566 306 F HA 0.366 4.893 4.527 -0.000 0.000 0.352 306 F C -2.467 173.241 175.800 -0.152 0.000 1.534 306 F CA -2.973 54.979 58.000 -0.079 0.000 1.097 306 F CB 1.226 40.175 39.000 -0.085 0.000 1.488 306 F HN -0.077 nan 8.300 nan 0.000 0.562 307 P HA -0.141 nan 4.420 nan 0.000 0.222 307 P C 1.136 178.262 177.300 -0.290 0.000 1.147 307 P CA 1.269 64.275 63.100 -0.157 0.000 0.790 307 P CB 0.355 31.974 31.700 -0.135 0.000 0.780 308 Q N -1.100 118.595 119.800 -0.175 0.000 2.167 308 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 308 Q C 1.308 176.917 176.000 -0.652 0.000 0.970 308 Q CA 0.567 56.208 55.803 -0.271 0.000 0.855 308 Q CB -0.737 27.968 28.738 -0.054 0.000 0.911 308 Q HN 0.331 nan 8.270 nan 0.000 0.438 309 M N 1.555 120.488 119.600 -1.112 0.000 2.249 309 M HA 0.061 4.541 4.480 -0.000 0.000 0.340 309 M C -0.606 175.299 176.300 -0.659 0.000 1.166 309 M CA 0.687 55.022 55.300 -1.607 0.000 1.115 309 M CB 0.538 32.068 32.600 -1.784 0.000 1.606 309 M HN 0.238 nan 8.290 nan 0.000 0.448 310 T N 1.747 116.054 114.554 -0.412 0.000 2.868 310 T HA 0.552 4.902 4.350 -0.000 0.000 0.306 310 T C -0.615 174.292 174.700 0.345 0.000 1.224 310 T CA -1.084 61.040 62.100 0.040 0.000 1.012 310 T CB 1.226 70.159 68.868 0.108 0.000 1.221 310 T HN 0.527 nan 8.240 nan 0.000 0.499 311 V N 1.960 121.980 119.914 0.176 0.000 2.881 311 V HA 0.541 4.661 4.120 -0.000 0.000 0.303 311 V C 0.356 176.531 176.094 0.134 0.000 1.070 311 V CA -0.012 62.341 62.300 0.088 0.000 1.074 311 V CB 1.544 33.329 31.823 -0.064 0.000 1.012 311 V HN 1.108 nan 8.190 nan 0.000 0.482 312 S N 1.830 117.527 115.700 -0.006 0.000 2.542 312 S HA 0.341 4.811 4.470 -0.000 0.000 0.293 312 S C -0.323 174.232 174.600 -0.075 0.000 1.089 312 S CA -0.450 57.774 58.200 0.040 0.000 0.961 312 S CB 1.784 65.103 63.200 0.197 0.000 1.062 312 S HN 0.799 nan 8.310 nan 0.000 0.483 313 S N 2.884 118.566 115.700 -0.031 0.000 2.405 313 S HA 0.426 4.896 4.470 -0.000 0.000 0.291 313 S C -0.499 174.076 174.600 -0.041 0.000 1.137 313 S CA -0.553 57.619 58.200 -0.047 0.000 1.061 313 S CB -0.922 62.261 63.200 -0.028 0.000 1.001 313 S HN 0.495 nan 8.310 nan 0.000 0.507 314 L N 4.533 125.716 121.223 -0.067 0.000 2.334 314 L HA 0.581 4.921 4.340 -0.000 0.000 0.275 314 L C -0.004 176.839 176.870 -0.045 0.000 1.036 314 L CA -0.869 53.942 54.840 -0.049 0.000 0.807 314 L CB 1.445 43.462 42.059 -0.070 0.000 1.231 314 L HN 0.450 nan 8.230 nan 0.000 0.438 315 Q N 0.490 120.272 119.800 -0.029 0.000 2.331 315 Q HA 0.232 4.572 4.340 -0.000 0.000 0.267 315 Q C 0.197 176.188 176.000 -0.016 0.000 1.006 315 Q CA -0.435 55.352 55.803 -0.026 0.000 0.818 315 Q CB 2.056 30.780 28.738 -0.023 0.000 1.276 315 Q HN 0.784 nan 8.270 nan 0.000 0.450 316 c N 1.721 120.311 118.600 -0.017 0.000 2.419 316 c HA -0.104 4.466 4.570 -0.000 0.000 0.281 316 c C 2.113 176.218 174.090 0.026 0.000 1.336 316 c CA 0.247 56.575 56.329 -0.002 0.000 1.770 316 c CB -0.494 42.009 42.510 -0.013 0.000 1.929 316 c HN 0.776 nan 8.230 nan 0.000 0.509 317 N N 1.087 119.792 118.700 0.009 0.000 2.037 317 N HA -0.104 4.636 4.740 -0.000 0.000 0.196 317 N C 0.822 176.329 175.510 -0.005 0.000 1.034 317 N CA 1.265 54.318 53.050 0.005 0.000 0.861 317 N CB -0.220 38.255 38.487 -0.019 0.000 1.039 317 N HN 0.634 nan 8.380 nan 0.000 0.427 318 R N -0.540 119.945 120.500 -0.025 0.000 2.540 318 R HA 0.288 4.628 4.340 -0.000 0.000 0.287 318 R C -0.027 176.290 176.300 0.029 0.000 0.980 318 R CA -0.373 55.667 56.100 -0.100 0.000 0.966 318 R CB 0.590 30.840 30.300 -0.083 0.000 1.106 318 R HN 0.391 nan 8.270 nan 0.000 0.480 319 H N 0.385 119.448 119.070 -0.011 0.000 2.645 319 H HA 0.059 4.615 4.556 0.000 0.000 0.300 319 H C -0.117 175.205 175.328 -0.011 0.000 1.065 319 H CA -0.168 55.873 56.048 -0.013 0.000 1.173 319 H CB 0.170 29.927 29.762 -0.009 0.000 1.383 319 H HN 0.160 nan 8.280 nan 0.000 0.566 320 K N 2.643 123.088 120.400 0.074 0.000 2.268 320 K HA 0.223 4.543 4.320 -0.000 0.000 0.276 320 K C -2.759 173.867 176.600 0.044 0.000 1.080 320 K CA -1.974 54.339 56.287 0.044 0.000 0.910 320 K CB 0.837 33.347 32.500 0.016 0.000 1.163 320 K HN 0.032 nan 8.250 nan 0.000 0.465 321 P HA 0.076 nan 4.420 nan 0.000 0.277 321 P C -1.211 176.166 177.300 0.129 0.000 1.271 321 P CA -0.562 62.570 63.100 0.055 0.000 0.795 321 P CB 0.326 32.038 31.700 0.020 0.000 1.101 322 W N 2.057 123.320 121.300 -0.062 0.000 2.266 322 W HA 0.161 4.821 4.660 -0.000 0.000 0.317 322 W C 1.286 177.769 176.519 -0.060 0.000 1.310 322 W CA -0.636 56.684 57.345 -0.043 0.000 1.207 322 W CB 0.198 29.668 29.460 0.016 0.000 1.199 322 W HN 0.369 nan 8.180 nan 0.000 0.544 323 R N 3.283 123.575 120.500 -0.347 0.000 2.096 323 R HA -0.236 4.104 4.340 -0.000 0.000 0.240 323 R C 1.432 177.319 176.300 -0.688 0.000 1.139 323 R CA 1.798 57.542 56.100 -0.594 0.000 0.952 323 R CB -0.612 29.124 30.300 -0.940 0.000 0.854 323 R HN 0.433 nan 8.270 nan 0.000 0.436 324 F N 0.252 119.663 119.950 -0.899 0.000 2.797 324 F HA 0.225 4.752 4.527 -0.000 0.000 0.302 324 F C 2.206 177.656 175.800 -0.584 0.000 1.130 324 F CA 0.173 57.717 58.000 -0.760 0.000 1.387 324 F CB -0.504 37.805 39.000 -1.151 0.000 1.107 324 F HN 0.090 nan 8.300 nan 0.000 0.577 325 G N 0.038 108.654 108.800 -0.308 0.000 2.453 325 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 325 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 325 G C 1.816 177.012 174.900 0.493 0.000 1.201 325 G CA 1.526 46.838 45.100 0.353 0.000 0.784 325 G HN 0.260 nan 8.290 nan 0.000 0.545 326 T N 0.513 115.287 114.554 0.365 0.000 2.699 326 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 326 T C 2.421 177.180 174.700 0.097 0.000 1.036 326 T CA 1.768 63.984 62.100 0.194 0.000 1.147 326 T CB -0.112 68.842 68.868 0.142 0.000 0.862 326 T HN 0.352 nan 8.240 nan 0.000 0.446 327 R N 0.314 120.909 120.500 0.159 0.000 2.093 327 R HA 0.068 4.408 4.340 -0.000 0.000 0.224 327 R C 1.981 178.401 176.300 0.200 0.000 1.101 327 R CA 1.080 57.230 56.100 0.084 0.000 0.979 327 R CB -0.975 29.322 30.300 -0.006 0.000 0.877 327 R HN 0.318 nan 8.270 nan 0.000 0.441 328 F N 0.557 120.664 119.950 0.262 0.000 2.102 328 F HA -0.062 4.465 4.527 0.000 0.000 0.298 328 F C 1.968 177.860 175.800 0.154 0.000 1.105 328 F CA 1.692 59.883 58.000 0.318 0.000 1.239 328 F CB -0.722 38.514 39.000 0.392 0.000 0.991 328 F HN 0.115 nan 8.300 nan 0.000 0.474 329 M N -0.174 119.477 119.600 0.085 0.000 2.106 329 M HA -0.207 4.273 4.480 -0.000 0.000 0.259 329 M C 2.563 178.744 176.300 -0.198 0.000 1.068 329 M CA 2.027 57.219 55.300 -0.180 0.000 1.100 329 M CB -0.962 31.429 32.600 -0.350 0.000 1.351 329 M HN 0.182 nan 8.290 nan 0.000 0.404 330 S N -0.676 114.956 115.700 -0.114 0.000 2.383 330 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 330 S C 1.872 176.438 174.600 -0.056 0.000 1.026 330 S CA 1.097 59.236 58.200 -0.102 0.000 0.981 330 S CB -0.352 62.799 63.200 -0.081 0.000 0.818 330 S HN 0.574 nan 8.310 nan 0.000 0.472 331 L N 0.672 121.889 121.223 -0.009 0.000 2.093 331 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 331 L C 2.311 179.199 176.870 0.030 0.000 1.085 331 L CA 0.987 55.852 54.840 0.043 0.000 0.755 331 L CB -0.399 41.751 42.059 0.153 0.000 0.904 331 L HN 0.358 nan 8.230 nan 0.000 0.435 332 I N -0.281 120.233 120.570 -0.093 0.000 2.202 332 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 332 I C 2.396 178.481 176.117 -0.053 0.000 1.091 332 I CA 1.367 62.584 61.300 -0.137 0.000 1.368 332 I CB -0.225 37.543 38.000 -0.386 0.000 1.058 332 I HN 0.173 nan 8.210 nan 0.000 0.410 333 K N 0.515 120.839 120.400 -0.126 0.000 2.280 333 K HA -0.157 4.163 4.320 -0.000 0.000 0.202 333 K C 1.608 178.312 176.600 0.174 0.000 1.047 333 K CA 1.093 57.349 56.287 -0.052 0.000 0.942 333 K CB -0.081 32.336 32.500 -0.138 0.000 0.739 333 K HN 0.422 nan 8.250 nan 0.000 0.457 334 E N 0.416 120.699 120.200 0.139 0.000 2.474 334 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 334 E C 0.109 176.888 176.600 0.299 0.000 1.041 334 E CA -0.349 56.157 56.400 0.178 0.000 0.874 334 E CB 0.455 30.204 29.700 0.082 0.000 0.914 334 E HN 0.209 nan 8.360 nan 0.000 0.498 335 A N 1.037 124.052 122.820 0.324 0.000 2.386 335 A HA 0.247 4.567 4.320 -0.000 0.000 0.248 335 A C -0.645 177.212 177.584 0.456 0.000 1.082 335 A CA 0.084 52.331 52.037 0.349 0.000 0.789 335 A CB 0.224 19.398 19.000 0.289 0.000 1.025 335 A HN 0.156 nan 8.150 nan 0.000 0.490 336 H N -0.624 118.545 119.070 0.165 0.000 2.771 336 H HA 0.643 5.199 4.556 -0.000 0.000 0.361 336 H C -1.147 174.354 175.328 0.288 0.000 1.108 336 H CA -0.500 55.632 56.048 0.140 0.000 1.201 336 H CB 1.396 31.210 29.762 0.088 0.000 1.681 336 H HN 0.811 nan 8.280 nan 0.000 0.534 337 W N 3.242 124.571 121.300 0.047 0.000 3.571 337 W HA 0.225 4.885 4.660 -0.000 0.000 0.294 337 W C -1.457 175.064 176.519 0.003 0.000 1.257 337 W CA -0.543 56.830 57.345 0.047 0.000 1.206 337 W CB 1.982 31.483 29.460 0.068 0.000 1.325 337 W HN 0.504 nan 8.180 nan 0.000 0.546 338 E N 3.184 122.887 120.200 -0.829 0.000 2.046 338 E HA 0.414 4.764 4.350 -0.000 0.000 0.279 338 E C 0.363 176.380 176.600 -0.972 0.000 0.989 338 E CA -0.016 55.967 56.400 -0.696 0.000 0.798 338 E CB 1.536 30.927 29.700 -0.516 0.000 1.086 338 E HN 0.569 nan 8.360 nan 0.000 0.399 339 G N 1.358 109.917 108.800 -0.401 0.000 3.075 339 G HA2 0.324 4.284 3.960 -0.000 0.000 0.253 339 G HA3 0.324 4.284 3.960 -0.000 0.000 0.253 339 G C 0.972 175.853 174.900 -0.031 0.000 1.353 339 G CA -0.678 44.387 45.100 -0.059 0.000 1.051 339 G HN 0.446 nan 8.290 nan 0.000 0.553 340 L N -0.006 121.242 121.223 0.041 0.000 2.189 340 L HA -0.068 4.272 4.340 -0.000 0.000 0.214 340 L C 2.452 179.296 176.870 -0.043 0.000 1.097 340 L CA 1.880 56.694 54.840 -0.042 0.000 0.764 340 L CB -0.615 41.381 42.059 -0.104 0.000 0.900 340 L HN 0.637 nan 8.230 nan 0.000 0.436 341 T N -2.874 111.675 114.554 -0.009 0.000 3.243 341 T HA 0.536 4.886 4.350 -0.000 0.000 0.264 341 T C 0.747 175.436 174.700 -0.017 0.000 1.000 341 T CA 0.060 62.148 62.100 -0.020 0.000 0.901 341 T CB 0.368 69.221 68.868 -0.024 0.000 1.083 341 T HN 0.518 nan 8.240 nan 0.000 0.559 342 G N 2.041 110.819 108.800 -0.036 0.000 2.568 342 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.222 342 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.222 342 G C -0.578 174.286 174.900 -0.061 0.000 1.321 342 G CA -1.006 44.068 45.100 -0.043 0.000 0.893 342 G HN 0.682 nan 8.290 nan 0.000 0.569 343 R N -0.144 120.324 120.500 -0.054 0.000 2.480 343 R HA 0.285 4.625 4.340 -0.000 0.000 0.303 343 R C 0.263 176.512 176.300 -0.085 0.000 0.985 343 R CA 0.403 56.457 56.100 -0.077 0.000 1.051 343 R CB -0.056 30.200 30.300 -0.073 0.000 0.935 343 R HN 0.398 nan 8.270 nan 0.000 0.410 344 I N 1.950 122.452 120.570 -0.113 0.000 2.354 344 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 344 I C 0.272 176.135 176.117 -0.424 0.000 0.989 344 I CA -0.255 60.917 61.300 -0.213 0.000 1.188 344 I CB 2.031 39.980 38.000 -0.085 0.000 1.342 344 I HN 0.489 nan 8.210 nan 0.000 0.457 345 T N 6.250 120.447 114.554 -0.595 0.000 3.435 345 T HA 0.499 4.849 4.350 -0.000 0.000 0.344 345 T C -1.017 173.357 174.700 -0.543 0.000 1.211 345 T CA -0.410 61.294 62.100 -0.659 0.000 1.104 345 T CB 0.520 69.041 68.868 -0.578 0.000 1.196 345 T HN 0.220 nan 8.240 nan 0.000 0.471 346 F N 2.756 122.672 119.950 -0.056 0.000 2.408 346 F HA 0.562 5.089 4.527 -0.000 0.000 0.325 346 F C 1.035 176.831 175.800 -0.006 0.000 1.082 346 F CA -1.023 56.968 58.000 -0.015 0.000 1.032 346 F CB 0.777 39.761 39.000 -0.028 0.000 1.259 346 F HN 0.409 nan 8.300 nan 0.000 0.503 347 N N 1.363 120.186 118.700 0.206 0.000 2.430 347 N HA 0.101 4.841 4.740 -0.000 0.000 0.265 347 N C 0.794 176.348 175.510 0.074 0.000 1.100 347 N CA 0.124 53.240 53.050 0.110 0.000 0.961 347 N CB 0.823 39.368 38.487 0.097 0.000 1.075 347 N HN 0.490 nan 8.380 nan 0.000 0.478 348 K N 1.160 121.593 120.400 0.056 0.000 2.077 348 K HA -0.207 4.113 4.320 -0.000 0.000 0.213 348 K C 1.180 177.772 176.600 -0.013 0.000 1.051 348 K CA 1.971 58.271 56.287 0.022 0.000 0.929 348 K CB -0.054 32.458 32.500 0.020 0.000 0.715 348 K HN 0.586 nan 8.250 nan 0.000 0.451 349 T N 1.228 115.779 114.554 -0.004 0.000 2.622 349 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 349 T C 1.359 176.031 174.700 -0.046 0.000 1.047 349 T CA 2.012 64.101 62.100 -0.018 0.000 1.159 349 T CB -0.265 68.604 68.868 0.002 0.000 0.863 349 T HN 0.460 nan 8.240 nan 0.000 0.422 350 N N -0.327 118.351 118.700 -0.038 0.000 2.171 350 N HA 0.315 5.055 4.740 -0.000 0.000 0.212 350 N C 1.110 176.528 175.510 -0.154 0.000 1.184 350 N CA 0.554 53.558 53.050 -0.076 0.000 0.888 350 N CB 0.093 38.576 38.487 -0.008 0.000 1.038 350 N HN 0.440 nan 8.380 nan 0.000 0.517 351 G N 0.250 108.979 108.800 -0.120 0.000 2.153 351 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 351 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 351 G C -0.404 174.480 174.900 -0.027 0.000 0.994 351 G CA 0.448 45.441 45.100 -0.178 0.000 0.698 351 G HN 0.323 nan 8.290 nan 0.000 0.521 352 L N -0.477 120.801 121.223 0.092 0.000 2.357 352 L HA 0.471 4.811 4.340 -0.000 0.000 0.273 352 L C 1.271 178.304 176.870 0.272 0.000 1.080 352 L CA -0.963 53.991 54.840 0.190 0.000 0.803 352 L CB 1.285 43.449 42.059 0.174 0.000 1.174 352 L HN 0.153 nan 8.230 nan 0.000 0.443 353 R N 0.962 121.641 120.500 0.299 0.000 2.429 353 R HA 0.068 4.408 4.340 -0.000 0.000 0.302 353 R C 0.775 177.257 176.300 0.302 0.000 1.268 353 R CA 0.091 56.336 56.100 0.241 0.000 1.090 353 R CB 0.246 30.635 30.300 0.148 0.000 1.102 353 R HN 0.834 nan 8.270 nan 0.000 0.522 354 T N -1.188 113.529 114.554 0.272 0.000 3.014 354 T HA 0.038 4.388 4.350 -0.000 0.000 0.250 354 T C 0.262 175.085 174.700 0.204 0.000 1.060 354 T CA -0.127 62.151 62.100 0.296 0.000 1.040 354 T CB 0.303 69.281 68.868 0.183 0.000 0.971 354 T HN 0.360 nan 8.240 nan 0.000 0.497 355 D N 0.890 121.372 120.400 0.137 0.000 2.408 355 D HA 0.554 5.194 4.640 -0.000 0.000 0.243 355 D C -0.791 175.530 176.300 0.035 0.000 1.075 355 D CA -0.975 52.984 54.000 -0.070 0.000 0.832 355 D CB 0.845 41.593 40.800 -0.086 0.000 1.162 355 D HN 0.397 nan 8.370 nan 0.000 0.515 356 F N 0.121 120.058 119.950 -0.021 0.000 2.779 356 F HA 0.564 5.091 4.527 -0.000 0.000 0.316 356 F C -1.406 174.395 175.800 0.002 0.000 1.164 356 F CA -1.148 56.835 58.000 -0.028 0.000 0.924 356 F CB 0.998 39.987 39.000 -0.018 0.000 1.348 356 F HN -0.085 nan 8.300 nan 0.000 0.467 357 D N 1.953 122.492 120.400 0.231 0.000 2.308 357 D HA 0.593 5.233 4.640 -0.000 0.000 0.242 357 D C -0.870 175.588 176.300 0.264 0.000 1.059 357 D CA -0.058 54.028 54.000 0.144 0.000 0.830 357 D CB 2.253 43.079 40.800 0.044 0.000 1.161 357 D HN 0.538 nan 8.370 nan 0.000 0.494 358 L N 1.843 123.244 121.223 0.298 0.000 2.329 358 L HA 0.366 4.706 4.340 -0.000 0.000 0.279 358 L C 0.184 177.192 176.870 0.231 0.000 1.014 358 L CA -1.001 54.017 54.840 0.296 0.000 0.814 358 L CB 1.659 43.940 42.059 0.371 0.000 1.257 358 L HN 0.108 nan 8.230 nan 0.000 0.424 359 D N 1.642 122.135 120.400 0.155 0.000 2.345 359 D HA 0.185 4.825 4.640 -0.000 0.000 0.247 359 D C -0.468 175.909 176.300 0.128 0.000 1.108 359 D CA 0.027 54.082 54.000 0.091 0.000 0.894 359 D CB 2.767 43.566 40.800 -0.002 0.000 1.203 359 D HN 0.126 nan 8.370 nan 0.000 0.430 360 V N 4.009 123.953 119.914 0.050 0.000 2.370 360 V HA 0.483 4.603 4.120 -0.000 0.000 0.283 360 V C -0.267 175.773 176.094 -0.090 0.000 1.023 360 V CA -0.527 61.724 62.300 -0.082 0.000 0.857 360 V CB 0.619 32.351 31.823 -0.152 0.000 0.985 360 V HN 0.423 nan 8.190 nan 0.000 0.443 361 I N 4.083 124.594 120.570 -0.098 0.000 2.603 361 I HA 0.860 5.030 4.170 -0.000 0.000 0.300 361 I C -0.289 175.849 176.117 0.035 0.000 1.017 361 I CA -0.304 60.983 61.300 -0.022 0.000 1.098 361 I CB 2.191 40.186 38.000 -0.008 0.000 1.279 361 I HN 0.532 nan 8.210 nan 0.000 0.437 362 S N 3.952 119.698 115.700 0.076 0.000 2.569 362 S HA 0.580 5.050 4.470 -0.000 0.000 0.280 362 S C -1.117 173.541 174.600 0.096 0.000 1.111 362 S CA -0.629 57.641 58.200 0.117 0.000 0.887 362 S CB 1.933 65.215 63.200 0.137 0.000 1.095 362 S HN 0.668 nan 8.310 nan 0.000 0.476 363 L N 4.603 125.882 121.223 0.093 0.000 2.325 363 L HA 0.466 4.806 4.340 -0.000 0.000 0.284 363 L C -0.333 176.555 176.870 0.029 0.000 1.089 363 L CA 0.435 55.313 54.840 0.062 0.000 0.836 363 L CB -0.100 42.003 42.059 0.073 0.000 1.184 363 L HN 0.460 nan 8.230 nan 0.000 0.444 364 K N 3.428 123.839 120.400 0.018 0.000 2.210 364 K HA 0.190 4.510 4.320 -0.000 0.000 0.236 364 K C 0.563 177.141 176.600 -0.037 0.000 1.016 364 K CA -0.602 55.685 56.287 0.000 0.000 0.913 364 K CB 1.066 33.574 32.500 0.013 0.000 1.141 364 K HN 0.611 nan 8.250 nan 0.000 0.462 365 E N 0.934 121.107 120.200 -0.045 0.000 2.209 365 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 365 E C 0.460 176.971 176.600 -0.148 0.000 0.993 365 E CA 1.439 57.775 56.400 -0.106 0.000 0.819 365 E CB 0.311 29.993 29.700 -0.030 0.000 0.745 365 E HN 0.432 nan 8.360 nan 0.000 0.477 366 E N -0.516 119.644 120.200 -0.066 0.000 2.358 366 E HA 0.135 4.485 4.350 -0.000 0.000 0.195 366 E C 0.533 177.099 176.600 -0.058 0.000 1.010 366 E CA 0.678 57.050 56.400 -0.047 0.000 0.856 366 E CB 0.753 30.452 29.700 -0.002 0.000 0.795 366 E HN 0.383 nan 8.360 nan 0.000 0.504 367 G N -0.835 107.930 108.800 -0.060 0.000 2.315 367 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.296 367 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.296 367 G C -1.445 173.471 174.900 0.026 0.000 1.289 367 G CA -1.001 44.075 45.100 -0.038 0.000 0.996 367 G HN 0.016 nan 8.290 nan 0.000 0.487 368 L N 1.303 122.572 121.223 0.077 0.000 2.319 368 L HA 0.538 4.878 4.340 -0.000 0.000 0.280 368 L C 0.497 177.498 176.870 0.219 0.000 1.099 368 L CA -0.014 54.929 54.840 0.172 0.000 0.828 368 L CB 0.866 43.089 42.059 0.274 0.000 1.150 368 L HN 0.548 nan 8.230 nan 0.000 0.442 369 E N 2.746 123.019 120.200 0.122 0.000 2.393 369 E HA 0.291 4.641 4.350 -0.000 0.000 0.273 369 E C -1.224 175.391 176.600 0.025 0.000 0.918 369 E CA -1.129 55.315 56.400 0.074 0.000 0.773 369 E CB 2.805 32.541 29.700 0.059 0.000 1.275 369 E HN 0.325 nan 8.360 nan 0.000 0.451 370 K N 2.307 122.702 120.400 -0.009 0.000 2.298 370 K HA 0.189 4.509 4.320 -0.000 0.000 0.280 370 K C 0.590 177.187 176.600 -0.005 0.000 1.032 370 K CA 0.138 56.409 56.287 -0.027 0.000 0.958 370 K CB 0.312 32.785 32.500 -0.043 0.000 0.978 370 K HN 0.617 nan 8.250 nan 0.000 0.472 371 I N 0.141 120.705 120.570 -0.010 0.000 4.225 371 I HA 0.447 4.617 4.170 -0.000 0.000 0.327 371 I C 0.318 176.411 176.117 -0.040 0.000 1.422 371 I CA -0.503 60.795 61.300 -0.003 0.000 1.150 371 I CB 0.977 38.997 38.000 0.033 0.000 1.192 371 I HN 0.717 nan 8.210 nan 0.000 0.440 372 G N 1.181 109.952 108.800 -0.048 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 -1.050 173.838 174.900 -0.020 0.000 1.261 372 G CA 0.178 45.241 45.100 -0.062 0.000 0.871 372 G HN 0.299 nan 8.290 nan 0.000 0.491 373 T N -3.408 111.145 114.554 -0.001 0.000 2.841 373 T HA 0.690 5.040 4.350 -0.000 0.000 0.296 373 T C -1.872 172.925 174.700 0.162 0.000 1.166 373 T CA -0.544 61.598 62.100 0.069 0.000 1.007 373 T CB 2.652 71.529 68.868 0.015 0.000 1.253 373 T HN 1.456 nan 8.240 nan 0.000 0.511 374 W N 1.717 123.014 121.300 -0.005 0.000 3.138 374 W HA 0.556 5.216 4.660 -0.000 0.000 0.331 374 W C -2.054 174.396 176.519 -0.116 0.000 1.166 374 W CA -0.365 56.952 57.345 -0.046 0.000 1.212 374 W CB 1.665 31.132 29.460 0.012 0.000 1.399 374 W HN 1.171 nan 8.180 nan 0.000 0.514 375 D N 3.600 123.407 120.400 -0.988 0.000 2.655 375 D HA 0.451 5.091 4.640 -0.000 0.000 0.229 375 D C -2.538 172.739 176.300 -1.704 0.000 1.229 375 D CA -1.763 51.575 54.000 -1.104 0.000 0.807 375 D CB 2.364 42.849 40.800 -0.525 0.000 1.514 375 D HN 0.042 nan 8.370 nan 0.000 0.444 376 P HA -0.004 nan 4.420 nan 0.000 0.222 376 P C 0.903 177.862 177.300 -0.569 0.000 1.147 376 P CA 1.402 63.929 63.100 -0.956 0.000 0.790 376 P CB 0.153 31.587 31.700 -0.444 0.000 0.780 377 A N -1.493 121.035 122.820 -0.486 0.000 2.178 377 A HA 0.109 4.429 4.320 -0.000 0.000 0.211 377 A C 1.944 179.354 177.584 -0.290 0.000 1.157 377 A CA 1.044 52.898 52.037 -0.305 0.000 0.780 377 A CB -0.424 18.439 19.000 -0.228 0.000 0.828 377 A HN 0.095 nan 8.150 nan 0.000 0.476 378 S N -1.883 113.581 115.700 -0.394 0.000 2.549 378 S HA 0.447 4.917 4.470 -0.000 0.000 0.225 378 S C 1.233 175.649 174.600 -0.307 0.000 1.039 378 S CA 0.475 58.495 58.200 -0.300 0.000 0.942 378 S CB 0.418 63.454 63.200 -0.273 0.000 0.881 378 S HN 1.436 nan 8.310 nan 0.000 0.503 379 G N 2.243 110.752 108.800 -0.485 0.000 2.547 379 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.271 379 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.271 379 G C -0.398 174.334 174.900 -0.280 0.000 1.209 379 G CA -0.181 44.711 45.100 -0.348 0.000 0.959 379 G HN 0.393 nan 8.290 nan 0.000 0.563 380 L N 0.963 122.173 121.223 -0.022 0.000 2.395 380 L HA 0.467 4.807 4.340 -0.000 0.000 0.269 380 L C 0.126 176.930 176.870 -0.111 0.000 1.133 380 L CA -0.606 54.217 54.840 -0.029 0.000 0.812 380 L CB 0.933 42.913 42.059 -0.132 0.000 1.125 380 L HN 0.465 nan 8.230 nan 0.000 0.452 381 N N 2.898 121.533 118.700 -0.108 0.000 2.813 381 N HA 0.272 5.012 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 -0.383 52.606 53.050 -0.101 0.000 0.860 381 N CB 0.625 39.062 38.487 -0.084 0.000 1.204 381 N HN 0.404 nan 8.380 nan 0.000 0.490 382 M N 0.579 120.074 119.600 -0.174 0.000 2.228 382 M HA 0.157 4.637 4.480 -0.000 0.000 0.351 382 M C 0.695 176.955 176.300 -0.067 0.000 1.233 382 M CA 0.068 55.257 55.300 -0.186 0.000 1.129 382 M CB -0.222 32.151 32.600 -0.378 0.000 1.604 382 M HN 0.210 nan 8.290 nan 0.000 0.457 383 T N 0.238 114.770 114.554 -0.037 0.000 3.262 383 T HA 0.494 4.844 4.350 -0.000 0.000 0.374 383 T C 0.163 174.878 174.700 0.025 0.000 1.504 383 T CA -0.808 61.289 62.100 -0.005 0.000 1.158 383 T CB -0.097 68.765 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 0.073 0.000 0.976 384 E CB 0.000 29.758 29.700 0.096 0.000 0.812 384 E HN 0.000 nan 8.360 nan 0.000 0.440