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 3a5w_1_B DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.221 177.300 -0.132 0.000 1.155 2 P CA 0.000 63.033 63.100 -0.112 0.000 0.800 2 P CB 0.000 31.645 31.700 -0.092 0.000 0.726 3 G N -0.489 108.219 108.800 -0.154 0.000 2.759 3 G HA2 0.515 4.475 3.960 -0.000 0.000 0.297 3 G HA3 0.515 4.475 3.960 -0.000 0.000 0.297 3 G C -1.460 173.377 174.900 -0.106 0.000 1.434 3 G CA -0.182 44.831 45.100 -0.146 0.000 0.980 3 G HN 0.446 nan 8.290 nan 0.000 0.531 4 S N 1.059 116.724 115.700 -0.058 0.000 2.439 4 S HA 0.612 5.082 4.470 -0.000 0.000 0.282 4 S C 0.400 175.006 174.600 0.009 0.000 1.170 4 S CA -0.733 57.450 58.200 -0.028 0.000 1.054 4 S CB -0.442 62.746 63.200 -0.019 0.000 0.956 4 S HN 0.827 nan 8.310 nan 0.000 0.490 5 I N 2.969 123.556 120.570 0.028 0.000 2.648 5 I HA 0.711 4.881 4.170 -0.000 0.000 0.304 5 I C -2.352 173.827 176.117 0.103 0.000 1.009 5 I CA -2.780 58.585 61.300 0.108 0.000 1.114 5 I CB 1.522 39.609 38.000 0.144 0.000 1.293 5 I HN 0.365 nan 8.210 nan 0.000 0.449 6 P HA 0.298 nan 4.420 nan 0.000 0.272 6 P C -1.063 176.312 177.300 0.125 0.000 1.240 6 P CA -0.179 62.982 63.100 0.102 0.000 0.791 6 P CB 0.923 32.672 31.700 0.083 0.000 0.978 7 L N 0.459 121.730 121.223 0.080 0.000 2.333 7 L HA 0.466 4.806 4.340 -0.000 0.000 0.269 7 L C 0.720 177.624 176.870 0.056 0.000 1.010 7 L CA -1.429 53.448 54.840 0.062 0.000 0.818 7 L CB 1.237 43.317 42.059 0.035 0.000 1.306 7 L HN 0.248 nan 8.230 nan 0.000 0.430 8 I N 2.109 122.704 120.570 0.041 0.000 2.821 8 I HA -0.030 4.140 4.170 -0.000 0.000 0.294 8 I C 1.302 177.427 176.117 0.013 0.000 1.210 8 I CA 1.541 62.855 61.300 0.024 0.000 1.430 8 I CB 0.166 38.173 38.000 0.013 0.000 1.356 8 I HN 0.987 nan 8.210 nan 0.000 0.563 9 G N 3.912 112.714 108.800 0.004 0.000 2.175 9 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.244 9 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.244 9 G C 0.103 175.004 174.900 0.003 0.000 0.982 9 G CA -0.333 44.764 45.100 -0.004 0.000 0.641 9 G HN 0.634 nan 8.290 nan 0.000 0.527 10 E N 0.484 120.694 120.200 0.016 0.000 2.319 10 E HA 0.453 4.803 4.350 -0.000 0.000 0.268 10 E C 0.533 177.152 176.600 0.031 0.000 1.050 10 E CA -0.855 55.557 56.400 0.020 0.000 0.878 10 E CB 0.973 30.685 29.700 0.021 0.000 1.066 10 E HN 0.162 nan 8.360 nan 0.000 0.406 11 R N 1.564 122.083 120.500 0.032 0.000 2.537 11 R HA 0.036 4.376 4.340 -0.000 0.000 0.280 11 R C -0.219 176.136 176.300 0.092 0.000 1.058 11 R CA -0.112 56.027 56.100 0.064 0.000 1.057 11 R CB 0.204 30.538 30.300 0.058 0.000 0.973 11 R HN 0.446 nan 8.270 nan 0.000 0.438 12 F N 6.543 126.511 119.950 0.031 0.000 2.612 12 F HA 0.004 4.531 4.527 -0.000 0.000 0.389 12 F C -1.430 174.405 175.800 0.058 0.000 1.055 12 F CA -1.128 56.906 58.000 0.057 0.000 1.232 12 F CB 0.365 39.431 39.000 0.110 0.000 1.044 12 F HN 0.412 nan 8.300 nan 0.000 0.560 13 P HA -0.137 nan 4.420 nan 0.000 0.261 13 P C -0.778 176.518 177.300 -0.007 0.000 1.173 13 P CA 0.260 63.222 63.100 -0.231 0.000 0.760 13 P CB 0.429 31.909 31.700 -0.366 0.000 0.783 14 E N 4.446 124.682 120.200 0.061 0.000 2.316 14 E HA 0.346 4.695 4.350 -0.000 0.000 0.275 14 E C -0.396 176.251 176.600 0.078 0.000 1.029 14 E CA -0.325 56.142 56.400 0.113 0.000 0.871 14 E CB 0.189 29.934 29.700 0.076 0.000 1.022 14 E HN 0.410 nan 8.360 nan 0.000 0.418 15 M N 1.830 121.491 119.600 0.103 0.000 2.373 15 M HA 0.379 4.859 4.480 -0.000 0.000 0.290 15 M C -1.198 175.128 176.300 0.043 0.000 1.143 15 M CA -0.817 54.521 55.300 0.064 0.000 0.949 15 M CB 1.757 34.398 32.600 0.069 0.000 1.756 15 M HN 0.186 nan 8.290 nan 0.000 0.494 16 E N 2.512 122.722 120.200 0.015 0.000 2.290 16 E HA 0.473 4.822 4.350 -0.000 0.000 0.277 16 E C -0.719 175.874 176.600 -0.013 0.000 1.035 16 E CA -0.405 55.991 56.400 -0.008 0.000 0.873 16 E CB 1.740 31.434 29.700 -0.010 0.000 1.029 16 E HN 0.575 nan 8.360 nan 0.000 0.419 17 V N 0.643 120.536 119.914 -0.034 0.000 2.823 17 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 17 V C -0.129 175.934 176.094 -0.051 0.000 1.072 17 V CA -0.886 61.393 62.300 -0.036 0.000 0.937 17 V CB 1.989 33.793 31.823 -0.033 0.000 1.013 17 V HN 0.473 nan 8.190 nan 0.000 0.430 18 T N 3.655 118.184 114.554 -0.041 0.000 2.728 18 T HA 0.577 4.927 4.350 -0.000 0.000 0.296 18 T C 0.382 175.059 174.700 -0.039 0.000 0.940 18 T CA 0.276 62.348 62.100 -0.047 0.000 1.013 18 T CB 0.679 69.516 68.868 -0.053 0.000 0.912 18 T HN 1.234 nan 8.240 nan 0.000 0.484 19 T N -0.744 113.784 114.554 -0.043 0.000 2.938 19 T HA 0.369 4.718 4.350 -0.000 0.000 0.285 19 T C 0.733 175.443 174.700 0.016 0.000 1.028 19 T CA -0.893 61.195 62.100 -0.019 0.000 1.005 19 T CB 1.312 70.138 68.868 -0.072 0.000 1.157 19 T HN 0.430 nan 8.240 nan 0.000 0.550 20 D N -1.327 119.113 120.400 0.066 0.000 2.352 20 D HA -0.027 4.612 4.640 -0.000 0.000 0.232 20 D C 1.004 177.441 176.300 0.228 0.000 1.055 20 D CA 0.633 54.700 54.000 0.112 0.000 0.891 20 D CB -0.575 40.314 40.800 0.148 0.000 0.897 20 D HN 0.832 nan 8.370 nan 0.000 0.529 21 H N -1.076 117.977 119.070 -0.027 0.000 2.874 21 H HA 0.427 4.982 4.556 -0.000 0.000 0.264 21 H C 0.885 176.188 175.328 -0.041 0.000 1.007 21 H CA -0.054 55.977 56.048 -0.028 0.000 1.207 21 H CB 1.302 31.048 29.762 -0.027 0.000 1.487 21 H HN 0.289 nan 8.280 nan 0.000 0.505 22 G N 0.578 109.418 108.800 0.067 0.000 2.347 22 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.341 22 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.341 22 G C -1.404 173.472 174.900 -0.040 0.000 1.287 22 G CA -0.780 44.322 45.100 0.003 0.000 0.984 22 G HN 0.016 nan 8.290 nan 0.000 0.526 23 V N 1.212 121.096 119.914 -0.049 0.000 2.488 23 V HA 0.575 4.694 4.120 -0.000 0.000 0.277 23 V C 0.914 176.942 176.094 -0.110 0.000 1.046 23 V CA 0.493 62.753 62.300 -0.067 0.000 0.986 23 V CB 0.427 32.224 31.823 -0.043 0.000 0.989 23 V HN 0.994 nan 8.190 nan 0.000 0.475 24 I N 1.776 122.254 120.570 -0.154 0.000 2.934 24 I HA 0.669 4.839 4.170 -0.000 0.000 0.306 24 I C -0.678 175.350 176.117 -0.148 0.000 1.110 24 I CA -1.074 60.088 61.300 -0.229 0.000 1.019 24 I CB 2.267 39.941 38.000 -0.544 0.000 1.227 24 I HN 0.337 nan 8.210 nan 0.000 0.434 25 K N 4.571 124.905 120.400 -0.110 0.000 2.213 25 K HA 0.609 4.929 4.320 -0.000 0.000 0.270 25 K C -1.464 175.096 176.600 -0.067 0.000 1.002 25 K CA -0.630 55.625 56.287 -0.052 0.000 0.868 25 K CB 1.443 33.936 32.500 -0.012 0.000 1.093 25 K HN 0.642 nan 8.250 nan 0.000 0.454 26 L N 5.880 127.088 121.223 -0.025 0.000 2.334 26 L HA 0.380 4.720 4.340 -0.000 0.000 0.276 26 L C -1.639 175.333 176.870 0.170 0.000 1.014 26 L CA -2.117 52.715 54.840 -0.012 0.000 0.815 26 L CB 1.892 43.937 42.059 -0.023 0.000 1.268 26 L HN 0.485 nan 8.230 nan 0.000 0.428 27 P HA -0.000 nan 4.420 nan 0.000 0.245 27 P C 0.319 177.697 177.300 0.130 0.000 1.206 27 P CA 0.354 63.585 63.100 0.217 0.000 0.781 27 P CB 0.204 32.146 31.700 0.403 0.000 0.994 28 D N -0.649 119.796 120.400 0.076 0.000 2.149 28 D HA -0.227 4.413 4.640 -0.000 0.000 0.198 28 D C 1.830 178.109 176.300 -0.035 0.000 0.990 28 D CA 1.347 55.367 54.000 0.033 0.000 0.839 28 D CB -1.399 39.414 40.800 0.022 0.000 0.948 28 D HN 0.292 nan 8.370 nan 0.000 0.460 29 H N -0.642 118.296 119.070 -0.220 0.000 2.325 29 H HA -0.230 4.325 4.556 -0.000 0.000 0.293 29 H C 1.559 176.638 175.328 -0.415 0.000 1.106 29 H CA 1.965 57.771 56.048 -0.403 0.000 1.247 29 H CB -0.259 29.098 29.762 -0.675 0.000 1.359 29 H HN 0.307 nan 8.280 nan 0.000 0.488 30 Y N -1.874 118.392 120.300 -0.057 0.000 2.347 30 Y HA -0.018 4.531 4.550 -0.000 0.000 0.294 30 Y C 2.674 178.600 175.900 0.044 0.000 1.117 30 Y CA 0.530 58.624 58.100 -0.010 0.000 1.184 30 Y CB -0.087 38.403 38.460 0.049 0.000 1.047 30 Y HN 0.021 nan 8.280 nan 0.000 0.546 31 V N -0.451 119.574 119.914 0.185 0.000 2.231 31 V HA -0.357 3.762 4.120 -0.000 0.000 0.248 31 V C 2.297 178.424 176.094 0.056 0.000 1.054 31 V CA 2.287 64.657 62.300 0.117 0.000 1.015 31 V CB -1.014 30.869 31.823 0.100 0.000 0.638 31 V HN 0.374 nan 8.190 nan 0.000 0.444 32 S N -0.563 115.138 115.700 0.002 0.000 2.422 32 S HA -0.358 4.111 4.470 -0.000 0.000 0.241 32 S C 1.719 176.300 174.600 -0.031 0.000 1.076 32 S CA 2.155 60.332 58.200 -0.038 0.000 1.066 32 S CB -0.405 62.732 63.200 -0.105 0.000 0.890 32 S HN 0.777 nan 8.310 nan 0.000 0.465 33 Q N -0.522 119.265 119.800 -0.021 0.000 2.280 33 Q HA 0.339 4.679 4.340 -0.000 0.000 0.201 33 Q C 1.244 177.287 176.000 0.071 0.000 0.890 33 Q CA 0.320 56.130 55.803 0.012 0.000 0.947 33 Q CB 0.407 29.147 28.738 0.004 0.000 1.081 33 Q HN 0.571 nan 8.270 nan 0.000 0.502 34 G N 1.686 110.540 108.800 0.090 0.000 2.160 34 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.251 34 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.251 34 G C -0.121 174.895 174.900 0.194 0.000 1.008 34 G CA 0.388 45.562 45.100 0.123 0.000 0.724 34 G HN 0.226 nan 8.290 nan 0.000 0.514 35 K N -1.217 119.323 120.400 0.234 0.000 2.156 35 K HA 0.588 4.908 4.320 -0.000 0.000 0.250 35 K C -0.074 176.769 176.600 0.404 0.000 0.955 35 K CA -1.017 55.458 56.287 0.314 0.000 0.855 35 K CB 1.037 33.707 32.500 0.285 0.000 1.101 35 K HN 0.110 nan 8.250 nan 0.000 0.434 36 W N 2.042 123.397 121.300 0.093 0.000 2.213 36 W HA 0.384 5.044 4.660 -0.000 0.000 0.356 36 W C -0.095 176.446 176.519 0.037 0.000 1.273 36 W CA -0.188 57.184 57.345 0.045 0.000 1.391 36 W CB 0.197 29.655 29.460 -0.003 0.000 1.187 36 W HN 0.413 nan 8.180 nan 0.000 0.649 37 F N -1.193 118.777 119.950 0.034 0.000 2.628 37 F HA 0.690 5.217 4.527 -0.000 0.000 0.309 37 F C -1.652 174.060 175.800 -0.147 0.000 1.108 37 F CA -1.649 56.187 58.000 -0.273 0.000 0.971 37 F CB 0.510 39.015 39.000 -0.824 0.000 1.279 37 F HN -0.037 nan 8.300 nan 0.000 0.441 38 V N 4.964 124.845 119.914 -0.055 0.000 2.328 38 V HA 0.400 4.519 4.120 -0.000 0.000 0.278 38 V C -0.672 175.418 176.094 -0.007 0.000 1.021 38 V CA -0.583 61.679 62.300 -0.063 0.000 0.838 38 V CB 1.100 32.852 31.823 -0.118 0.000 0.999 38 V HN 0.759 nan 8.190 nan 0.000 0.447 39 L N 8.112 129.384 121.223 0.081 0.000 2.264 39 L HA 0.711 5.051 4.340 -0.000 0.000 0.289 39 L C -0.702 176.257 176.870 0.149 0.000 1.044 39 L CA -0.515 54.364 54.840 0.066 0.000 0.807 39 L CB 0.448 42.573 42.059 0.109 0.000 1.192 39 L HN 0.537 nan 8.230 nan 0.000 0.425 40 F N 2.420 122.290 119.950 -0.133 0.000 2.561 40 F HA 0.915 5.441 4.527 -0.000 0.000 0.321 40 F C -0.080 175.743 175.800 0.038 0.000 1.065 40 F CA -0.633 57.321 58.000 -0.076 0.000 0.934 40 F CB 1.546 40.388 39.000 -0.264 0.000 1.215 40 F HN 0.643 nan 8.300 nan 0.000 0.471 41 S N 0.667 116.479 115.700 0.188 0.000 2.634 41 S HA 0.737 5.207 4.470 -0.000 0.000 0.296 41 S C -1.459 173.333 174.600 0.320 0.000 1.104 41 S CA -0.588 57.703 58.200 0.150 0.000 0.920 41 S CB 1.845 65.144 63.200 0.165 0.000 1.111 41 S HN 1.221 nan 8.310 nan 0.000 0.493 42 H N -1.011 118.169 119.070 0.183 0.000 2.974 42 H HA 0.465 5.021 4.556 -0.000 0.000 0.366 42 H C -2.934 172.473 175.328 0.132 0.000 1.155 42 H CA -1.752 54.428 56.048 0.221 0.000 1.186 42 H CB 1.151 31.144 29.762 0.386 0.000 1.799 42 H HN 0.423 nan 8.280 nan 0.000 0.541 43 P HA -0.025 nan 4.420 nan 0.000 0.215 43 P C 0.188 177.316 177.300 -0.287 0.000 1.153 43 P CA 1.775 64.850 63.100 -0.041 0.000 0.853 43 P CB 0.434 32.143 31.700 0.015 0.000 0.788 44 A N -1.094 121.540 122.820 -0.309 0.000 2.594 44 A HA 0.420 4.740 4.320 -0.000 0.000 0.296 44 A C -1.325 176.020 177.584 -0.399 0.000 1.061 44 A CA -0.675 51.113 52.037 -0.416 0.000 0.689 44 A CB 0.557 19.163 19.000 -0.657 0.000 1.280 44 A HN -0.175 nan 8.150 nan 0.000 0.406 45 D N 0.299 120.365 120.400 -0.557 0.000 2.400 45 D HA 0.437 5.077 4.640 -0.000 0.000 0.238 45 D C 0.252 175.893 176.300 -1.097 0.000 1.157 45 D CA 0.758 53.975 54.000 -1.305 0.000 0.889 45 D CB -0.220 40.142 40.800 -0.730 0.000 1.199 45 D HN 0.538 nan 8.370 nan 0.000 0.436 46 F N -1.299 117.591 119.950 -1.767 0.000 3.027 46 F HA -0.247 4.280 4.527 -0.000 0.000 0.276 46 F C 0.348 175.842 175.800 -0.511 0.000 0.967 46 F CA 0.509 57.974 58.000 -0.891 0.000 0.929 46 F CB -2.112 36.537 39.000 -0.586 0.000 0.873 46 F HN 0.177 nan 8.300 nan 0.000 0.787 47 T N -2.756 111.624 114.554 -0.290 0.000 2.886 47 T HA 0.539 4.889 4.350 -0.000 0.000 0.292 47 T C -1.601 173.119 174.700 0.033 0.000 1.012 47 T CA -1.687 60.350 62.100 -0.104 0.000 0.982 47 T CB 2.969 71.778 68.868 -0.099 0.000 1.018 47 T HN -0.194 nan 8.240 nan 0.000 0.451 48 P HA 0.009 nan 4.420 nan 0.000 0.217 48 P C 1.633 179.009 177.300 0.126 0.000 1.154 48 P CA 0.366 63.515 63.100 0.082 0.000 0.841 48 P CB -0.047 31.685 31.700 0.053 0.000 0.788 49 V N 0.588 120.573 119.914 0.120 0.000 2.307 49 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 49 V C 2.850 179.058 176.094 0.191 0.000 1.045 49 V CA 2.117 64.496 62.300 0.132 0.000 1.024 49 V CB -1.641 30.253 31.823 0.119 0.000 0.651 49 V HN 0.149 nan 8.190 nan 0.000 0.449 50 C N -0.045 119.406 119.300 0.251 0.000 2.401 50 C HA -0.206 4.254 4.460 -0.000 0.000 0.276 50 C C 2.957 178.214 174.990 0.445 0.000 1.233 50 C CA 1.665 60.917 59.018 0.391 0.000 1.753 50 C CB -1.569 26.425 27.740 0.424 0.000 2.029 50 C HN 0.639 nan 8.230 nan 0.000 0.478 51 T N 1.366 116.153 114.554 0.390 0.000 2.652 51 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 51 T C 1.972 176.788 174.700 0.194 0.000 1.039 51 T CA 2.649 64.888 62.100 0.232 0.000 1.153 51 T CB -0.848 68.167 68.868 0.245 0.000 0.863 51 T HN 0.849 nan 8.240 nan 0.000 0.428 52 T N 1.181 115.843 114.554 0.181 0.000 2.737 52 T HA -0.172 4.177 4.350 -0.000 0.000 0.269 52 T C 1.743 176.512 174.700 0.114 0.000 1.040 52 T CA 1.539 63.718 62.100 0.132 0.000 1.142 52 T CB -0.484 68.441 68.868 0.095 0.000 0.861 52 T HN 0.522 nan 8.240 nan 0.000 0.456 53 E N 0.265 120.558 120.200 0.155 0.000 2.047 53 E HA 0.002 4.351 4.350 -0.000 0.000 0.191 53 E C 1.922 178.639 176.600 0.194 0.000 0.987 53 E CA 1.065 57.532 56.400 0.111 0.000 0.799 53 E CB -0.329 29.466 29.700 0.159 0.000 0.752 53 E HN 0.514 nan 8.360 nan 0.000 0.449 54 F N 0.832 120.889 119.950 0.179 0.000 2.095 54 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 54 F C 2.381 178.280 175.800 0.165 0.000 1.104 54 F CA 0.971 59.105 58.000 0.223 0.000 1.232 54 F CB -0.499 38.428 39.000 -0.122 0.000 0.987 54 F HN -0.129 nan 8.300 nan 0.000 0.475 55 V N -1.285 118.757 119.914 0.213 0.000 2.343 55 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 55 V C 2.494 178.652 176.094 0.106 0.000 1.051 55 V CA 2.025 64.403 62.300 0.131 0.000 1.036 55 V CB -0.904 30.978 31.823 0.099 0.000 0.654 55 V HN 0.416 nan 8.190 nan 0.000 0.451 56 S N -0.640 115.090 115.700 0.051 0.000 2.368 56 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 56 S C 1.878 176.436 174.600 -0.069 0.000 1.030 56 S CA 1.711 59.877 58.200 -0.056 0.000 0.999 56 S CB -0.418 62.676 63.200 -0.177 0.000 0.844 56 S HN 0.535 nan 8.310 nan 0.000 0.459 57 F N 1.676 121.581 119.950 -0.076 0.000 2.146 57 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 57 F C 2.612 178.500 175.800 0.147 0.000 1.096 57 F CA 0.856 58.791 58.000 -0.108 0.000 1.275 57 F CB -0.590 38.099 39.000 -0.518 0.000 1.008 57 F HN 0.289 nan 8.300 nan 0.000 0.480 58 A N 0.663 123.739 122.820 0.426 0.000 1.865 58 A HA -0.216 4.103 4.320 -0.000 0.000 0.217 58 A C 2.250 179.985 177.584 0.251 0.000 1.191 58 A CA 1.664 53.892 52.037 0.320 0.000 0.623 58 A CB -0.716 18.383 19.000 0.165 0.000 0.826 58 A HN 0.307 nan 8.150 nan 0.000 0.444 59 R N -0.665 119.938 120.500 0.171 0.000 2.159 59 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 59 R C 1.509 177.900 176.300 0.151 0.000 1.131 59 R CA 1.502 57.680 56.100 0.131 0.000 0.982 59 R CB -0.271 30.073 30.300 0.072 0.000 0.868 59 R HN 0.468 nan 8.270 nan 0.000 0.453 60 R N -0.522 120.095 120.500 0.196 0.000 2.427 60 R HA 0.031 4.370 4.340 -0.000 0.000 0.262 60 R C 1.097 177.604 176.300 0.345 0.000 0.943 60 R CA -0.147 56.062 56.100 0.181 0.000 1.081 60 R CB 0.072 30.425 30.300 0.088 0.000 1.166 60 R HN 0.194 nan 8.270 nan 0.000 0.534 61 Y N 1.847 122.302 120.300 0.259 0.000 2.242 61 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 61 Y C 1.841 177.880 175.900 0.231 0.000 1.137 61 Y CA 1.469 59.749 58.100 0.301 0.000 1.181 61 Y CB 0.319 38.939 38.460 0.267 0.000 0.989 61 Y HN -0.051 nan 8.280 nan 0.000 0.527 62 E N 0.392 120.654 120.200 0.103 0.000 2.077 62 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 62 E C 1.810 178.386 176.600 -0.041 0.000 0.989 62 E CA 1.485 57.880 56.400 -0.007 0.000 0.800 62 E CB -0.438 29.293 29.700 0.051 0.000 0.746 62 E HN 0.570 nan 8.360 nan 0.000 0.452 63 D N -0.019 120.362 120.400 -0.032 0.000 2.097 63 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 63 D C 1.973 178.146 176.300 -0.212 0.000 0.989 63 D CA 0.708 54.640 54.000 -0.112 0.000 0.827 63 D CB -0.478 40.205 40.800 -0.194 0.000 0.966 63 D HN 0.151 nan 8.370 nan 0.000 0.456 64 F N 1.406 121.280 119.950 -0.127 0.000 2.065 64 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 64 F C 2.685 178.379 175.800 -0.177 0.000 1.112 64 F CA 1.052 58.960 58.000 -0.153 0.000 1.212 64 F CB -0.429 38.496 39.000 -0.124 0.000 0.975 64 F HN -0.100 nan 8.300 nan 0.000 0.476 65 Q N 0.435 120.184 119.800 -0.084 0.000 2.045 65 Q HA -0.215 4.124 4.340 -0.000 0.000 0.206 65 Q C 2.332 178.295 176.000 -0.061 0.000 0.991 65 Q CA 1.652 57.378 55.803 -0.128 0.000 0.851 65 Q CB -0.735 27.870 28.738 -0.221 0.000 0.911 65 Q HN 0.451 nan 8.270 nan 0.000 0.418 66 R N -0.028 120.437 120.500 -0.058 0.000 2.105 66 R HA -0.062 4.278 4.340 -0.000 0.000 0.239 66 R C 1.388 177.660 176.300 -0.047 0.000 1.135 66 R CA 0.487 56.562 56.100 -0.040 0.000 0.967 66 R CB -0.336 29.945 30.300 -0.032 0.000 0.861 66 R HN 0.173 nan 8.270 nan 0.000 0.442 67 L N -1.002 120.178 121.223 -0.072 0.000 2.425 67 L HA 0.101 4.441 4.340 -0.000 0.000 0.225 67 L C 1.068 177.885 176.870 -0.089 0.000 1.222 67 L CA -0.057 54.717 54.840 -0.110 0.000 0.832 67 L CB 0.183 42.140 42.059 -0.170 0.000 1.238 67 L HN 0.165 nan 8.230 nan 0.000 0.533 68 G N 0.322 109.050 108.800 -0.120 0.000 3.963 68 G HA2 0.488 4.448 3.960 -0.000 0.000 0.315 68 G HA3 0.488 4.448 3.960 -0.000 0.000 0.315 68 G C -0.908 174.017 174.900 0.041 0.000 1.254 68 G CA -0.089 45.001 45.100 -0.015 0.000 1.395 68 G HN 0.178 nan 8.290 nan 0.000 0.538 69 V N 1.819 121.765 119.914 0.053 0.000 2.531 69 V HA 0.377 4.497 4.120 -0.000 0.000 0.301 69 V C -0.753 175.390 176.094 0.081 0.000 1.034 69 V CA -1.079 61.291 62.300 0.118 0.000 0.865 69 V CB 1.904 33.838 31.823 0.185 0.000 0.995 69 V HN 0.403 nan 8.190 nan 0.000 0.424 70 D N 3.265 123.685 120.400 0.034 0.000 2.437 70 D HA 0.692 5.331 4.640 -0.000 0.000 0.259 70 D C -0.585 175.609 176.300 -0.176 0.000 1.118 70 D CA -0.242 53.739 54.000 -0.032 0.000 1.017 70 D CB 2.272 43.050 40.800 -0.037 0.000 1.120 70 D HN 0.281 nan 8.370 nan 0.000 0.541 71 L N 1.229 122.341 121.223 -0.184 0.000 2.408 71 L HA 0.585 4.925 4.340 -0.000 0.000 0.268 71 L C -0.624 176.078 176.870 -0.280 0.000 0.986 71 L CA -0.729 53.877 54.840 -0.391 0.000 0.820 71 L CB 2.473 44.091 42.059 -0.735 0.000 1.303 71 L HN 0.212 nan 8.230 nan 0.000 0.411 72 I N 1.168 121.552 120.570 -0.311 0.000 2.607 72 I HA 0.640 4.810 4.170 -0.000 0.000 0.290 72 I C -0.041 175.761 176.117 -0.525 0.000 1.129 72 I CA -0.169 60.981 61.300 -0.250 0.000 1.042 72 I CB 2.011 39.911 38.000 -0.167 0.000 1.242 72 I HN 0.629 nan 8.210 nan 0.000 0.421 73 G N 6.779 115.266 108.800 -0.521 0.000 2.537 73 G HA2 0.635 4.595 3.960 -0.000 0.000 0.297 73 G HA3 0.635 4.595 3.960 -0.000 0.000 0.297 73 G C -1.418 173.294 174.900 -0.314 0.000 1.310 73 G CA -0.511 44.114 45.100 -0.790 0.000 1.027 73 G HN 0.517 nan 8.290 nan 0.000 0.505 74 L N 0.369 121.502 121.223 -0.150 0.000 2.641 74 L HA 0.605 4.945 4.340 -0.000 0.000 0.261 74 L C -0.632 176.209 176.870 -0.048 0.000 0.926 74 L CA -0.423 54.384 54.840 -0.055 0.000 0.917 74 L CB 1.118 43.148 42.059 -0.049 0.000 1.361 74 L HN 0.993 nan 8.230 nan 0.000 0.417 75 S N 2.453 118.099 115.700 -0.090 0.000 2.671 75 S HA 0.529 4.999 4.470 -0.000 0.000 0.277 75 S C 0.822 175.411 174.600 -0.019 0.000 1.165 75 S CA -0.061 58.003 58.200 -0.227 0.000 0.822 75 S CB 1.588 64.334 63.200 -0.756 0.000 1.150 75 S HN 1.100 nan 8.310 nan 0.000 0.479 76 V N -1.687 118.211 119.914 -0.026 0.000 3.444 76 V HA 0.155 4.274 4.120 -0.000 0.000 0.271 76 V C 0.441 176.550 176.094 0.024 0.000 1.188 76 V CA 0.815 63.133 62.300 0.030 0.000 1.168 76 V CB -1.311 30.558 31.823 0.077 0.000 0.810 76 V HN 0.727 nan 8.190 nan 0.000 0.500 77 D N 1.391 121.807 120.400 0.026 0.000 2.451 77 D HA 0.356 4.996 4.640 -0.000 0.000 0.259 77 D C 0.470 176.644 176.300 -0.211 0.000 1.201 77 D CA 0.706 54.681 54.000 -0.041 0.000 1.028 77 D CB 1.764 42.551 40.800 -0.021 0.000 1.095 77 D HN 0.577 nan 8.370 nan 0.000 0.539 78 S N -1.116 114.428 115.700 -0.261 0.000 2.672 78 S HA 0.166 4.636 4.470 -0.000 0.000 0.276 78 S C 1.421 175.658 174.600 -0.606 0.000 1.207 78 S CA -0.625 57.387 58.200 -0.314 0.000 1.002 78 S CB 1.379 64.535 63.200 -0.073 0.000 0.998 78 S HN 0.309 nan 8.310 nan 0.000 0.542 79 V N -0.796 118.735 119.914 -0.639 0.000 2.720 79 V HA -0.050 4.070 4.120 -0.000 0.000 0.256 79 V C 1.696 177.544 176.094 -0.410 0.000 1.082 79 V CA 1.353 63.314 62.300 -0.566 0.000 1.101 79 V CB -1.654 29.881 31.823 -0.481 0.000 0.693 79 V HN 0.819 nan 8.190 nan 0.000 0.479 80 F N 1.304 121.217 119.950 -0.062 0.000 2.163 80 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 80 F C 2.811 178.648 175.800 0.062 0.000 1.094 80 F CA 1.419 59.427 58.000 0.013 0.000 1.290 80 F CB -0.894 38.113 39.000 0.012 0.000 1.017 80 F HN 0.046 nan 8.300 nan 0.000 0.483 81 S N -0.707 115.104 115.700 0.185 0.000 2.370 81 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 81 S C 1.803 176.539 174.600 0.227 0.000 1.033 81 S CA 1.356 59.694 58.200 0.231 0.000 1.011 81 S CB -0.513 62.780 63.200 0.156 0.000 0.852 81 S HN 0.382 nan 8.310 nan 0.000 0.457 82 H N 1.231 120.363 119.070 0.103 0.000 2.353 82 H HA 0.038 4.594 4.556 -0.000 0.000 0.300 82 H C 2.121 177.503 175.328 0.091 0.000 1.090 82 H CA 1.090 57.195 56.048 0.095 0.000 1.327 82 H CB -0.707 29.080 29.762 0.042 0.000 1.383 82 H HN 0.398 nan 8.280 nan 0.000 0.508 83 I N 0.494 121.194 120.570 0.216 0.000 2.252 83 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 83 I C 2.296 178.534 176.117 0.202 0.000 1.102 83 I CA 0.940 62.341 61.300 0.169 0.000 1.385 83 I CB -0.138 37.952 38.000 0.149 0.000 1.064 83 I HN 0.029 nan 8.210 nan 0.000 0.414 84 K N 0.158 120.728 120.400 0.284 0.000 2.057 84 K HA -0.218 4.101 4.320 -0.000 0.000 0.207 84 K C 1.769 178.657 176.600 0.480 0.000 1.049 84 K CA 1.296 57.818 56.287 0.391 0.000 0.931 84 K CB -0.749 32.043 32.500 0.486 0.000 0.714 84 K HN 0.380 nan 8.250 nan 0.000 0.440 85 W N 2.752 124.026 121.300 -0.045 0.000 2.317 85 W HA -0.187 4.473 4.660 -0.000 0.000 0.318 85 W C 1.773 178.195 176.519 -0.161 0.000 1.227 85 W CA 1.514 58.498 57.345 -0.602 0.000 1.269 85 W CB -0.382 28.482 29.460 -0.994 0.000 1.155 85 W HN 0.031 nan 8.180 nan 0.000 0.484 86 K N -0.117 120.239 120.400 -0.074 0.000 2.152 86 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 86 K C 1.875 178.470 176.600 -0.008 0.000 1.048 86 K CA 1.868 58.056 56.287 -0.165 0.000 0.933 86 K CB -0.335 32.072 32.500 -0.154 0.000 0.721 86 K HN 0.325 nan 8.250 nan 0.000 0.447 87 E N -0.219 120.047 120.200 0.110 0.000 2.051 87 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 87 E C 1.742 178.467 176.600 0.208 0.000 0.991 87 E CA 1.172 57.655 56.400 0.138 0.000 0.799 87 E CB -0.198 29.607 29.700 0.175 0.000 0.748 87 E HN 0.378 nan 8.360 nan 0.000 0.449 88 W N 1.744 123.141 121.300 0.162 0.000 2.315 88 W HA -0.267 4.393 4.660 -0.000 0.000 0.323 88 W C 2.004 178.623 176.519 0.168 0.000 1.233 88 W CA 1.879 59.365 57.345 0.235 0.000 1.267 88 W CB -0.305 29.338 29.460 0.306 0.000 1.160 88 W HN -0.046 nan 8.180 nan 0.000 0.474 89 I N 0.230 121.066 120.570 0.445 0.000 2.185 89 I HA -0.382 3.788 4.170 -0.000 0.000 0.246 89 I C 2.408 178.524 176.117 -0.002 0.000 1.088 89 I CA 2.193 63.623 61.300 0.217 0.000 1.347 89 I CB -0.872 37.101 38.000 -0.046 0.000 1.041 89 I HN 0.220 nan 8.210 nan 0.000 0.415 90 E N 1.085 121.271 120.200 -0.025 0.000 2.072 90 E HA -0.236 4.113 4.350 -0.000 0.000 0.190 90 E C 2.384 178.923 176.600 -0.101 0.000 0.982 90 E CA 0.877 57.242 56.400 -0.058 0.000 0.803 90 E CB 0.013 29.685 29.700 -0.047 0.000 0.755 90 E HN 0.261 nan 8.360 nan 0.000 0.453 91 R N -0.814 119.614 120.500 -0.120 0.000 2.092 91 R HA -0.094 4.245 4.340 -0.000 0.000 0.231 91 R C 2.153 178.170 176.300 -0.472 0.000 1.119 91 R CA 1.697 57.647 56.100 -0.249 0.000 0.970 91 R CB -0.001 30.172 30.300 -0.211 0.000 0.864 91 R HN 0.378 nan 8.270 nan 0.000 0.440 92 H N -1.521 117.248 119.070 -0.502 0.000 2.516 92 H HA 0.089 4.645 4.556 -0.000 0.000 0.284 92 H C 1.445 176.564 175.328 -0.348 0.000 0.999 92 H CA 0.675 56.373 56.048 -0.583 0.000 1.303 92 H CB 0.758 29.769 29.762 -1.251 0.000 1.452 92 H HN 0.151 nan 8.280 nan 0.000 0.530 93 I N -0.823 119.658 120.570 -0.147 0.000 3.526 93 I HA 0.142 4.312 4.170 -0.000 0.000 0.294 93 I C 1.650 177.744 176.117 -0.038 0.000 1.229 93 I CA 1.053 62.336 61.300 -0.028 0.000 1.408 93 I CB -0.049 37.990 38.000 0.065 0.000 1.127 93 I HN 0.362 nan 8.210 nan 0.000 0.439 94 G N 1.363 110.122 108.800 -0.070 0.000 2.159 94 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.227 94 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.227 94 G C 0.158 175.035 174.900 -0.037 0.000 0.986 94 G CA 0.121 45.185 45.100 -0.060 0.000 0.651 94 G HN 0.148 nan 8.290 nan 0.000 0.523 95 V N 0.803 120.700 119.914 -0.029 0.000 2.540 95 V HA 0.582 4.702 4.120 -0.000 0.000 0.302 95 V C 0.666 176.733 176.094 -0.045 0.000 1.035 95 V CA -1.022 61.266 62.300 -0.019 0.000 0.873 95 V CB 1.787 33.614 31.823 0.006 0.000 0.992 95 V HN 0.374 nan 8.190 nan 0.000 0.428 96 R N 4.226 124.696 120.500 -0.050 0.000 2.298 96 R HA 0.398 4.737 4.340 -0.000 0.000 0.310 96 R C -0.743 175.471 176.300 -0.142 0.000 1.068 96 R CA -0.613 55.436 56.100 -0.085 0.000 0.957 96 R CB 0.559 30.820 30.300 -0.065 0.000 1.003 96 R HN 0.525 nan 8.270 nan 0.000 0.454 97 I N 8.348 128.780 120.570 -0.230 0.000 2.308 97 I HA 0.152 4.322 4.170 -0.000 0.000 0.293 97 I C -1.471 174.350 176.117 -0.494 0.000 1.078 97 I CA -2.579 58.461 61.300 -0.432 0.000 1.292 97 I CB 0.968 38.661 38.000 -0.512 0.000 1.423 97 I HN 0.563 nan 8.210 nan 0.000 0.493 98 P HA 0.096 nan 4.420 nan 0.000 0.261 98 P C -0.209 176.950 177.300 -0.235 0.000 1.268 98 P CA 0.312 63.202 63.100 -0.350 0.000 0.833 98 P CB 0.070 31.511 31.700 -0.433 0.000 1.231 99 F N -0.524 119.299 119.950 -0.211 0.000 2.541 99 F HA 0.830 5.356 4.527 -0.000 0.000 0.331 99 F C -2.714 172.883 175.800 -0.338 0.000 1.057 99 F CA -3.907 53.976 58.000 -0.196 0.000 0.975 99 F CB -0.570 38.321 39.000 -0.182 0.000 1.246 99 F HN -0.369 nan 8.300 nan 0.000 0.484 100 P HA 0.322 nan 4.420 nan 0.000 0.272 100 P C -0.777 176.431 177.300 -0.153 0.000 1.223 100 P CA 0.033 62.790 63.100 -0.572 0.000 0.784 100 P CB 1.221 32.599 31.700 -0.536 0.000 0.923 101 I N 2.120 122.601 120.570 -0.149 0.000 2.436 101 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 101 I C 0.459 176.541 176.117 -0.059 0.000 1.010 101 I CA -1.079 60.148 61.300 -0.122 0.000 1.098 101 I CB 1.488 39.309 38.000 -0.297 0.000 1.266 101 I HN 0.139 nan 8.210 nan 0.000 0.434 102 I N 5.335 125.880 120.570 -0.042 0.000 2.587 102 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 102 I C 0.862 177.081 176.117 0.170 0.000 1.134 102 I CA 0.263 61.578 61.300 0.025 0.000 1.410 102 I CB 0.710 38.703 38.000 -0.012 0.000 1.392 102 I HN 0.658 nan 8.210 nan 0.000 0.545 103 A N 5.057 127.983 122.820 0.177 0.000 2.343 103 A HA 0.223 4.543 4.320 -0.000 0.000 0.305 103 A C -0.002 177.598 177.584 0.027 0.000 1.308 103 A CA -0.280 51.828 52.037 0.118 0.000 0.949 103 A CB -0.064 18.878 19.000 -0.097 0.000 1.148 103 A HN 0.702 nan 8.150 nan 0.000 0.545 104 D N 3.630 124.052 120.400 0.037 0.000 3.088 104 D HA 0.328 4.968 4.640 -0.000 0.000 0.310 104 D C -2.535 173.767 176.300 0.004 0.000 1.351 104 D CA -1.774 52.235 54.000 0.015 0.000 0.921 104 D CB 0.526 41.340 40.800 0.023 0.000 1.045 104 D HN 0.249 nan 8.370 nan 0.000 0.504 105 P HA 0.119 nan 4.420 nan 0.000 0.274 105 P C 0.480 177.778 177.300 -0.003 0.000 1.231 105 P CA 0.012 63.107 63.100 -0.008 0.000 0.790 105 P CB 1.000 32.691 31.700 -0.015 0.000 0.951 106 Q N 0.861 120.660 119.800 -0.002 0.000 2.258 106 Q HA -0.244 4.096 4.340 -0.000 0.000 0.167 106 Q C 1.006 177.006 176.000 0.001 0.000 0.586 106 Q CA 1.670 57.471 55.803 -0.003 0.000 1.398 106 Q CB -2.051 26.686 28.738 -0.002 0.000 1.415 106 Q HN 0.997 nan 8.270 nan 0.000 0.903 107 G N -0.591 108.213 108.800 0.007 0.000 2.179 107 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.257 107 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.257 107 G C 0.595 175.503 174.900 0.015 0.000 1.010 107 G CA 1.463 46.572 45.100 0.015 0.000 0.736 107 G HN 0.422 nan 8.290 nan 0.000 0.513 108 T N -0.170 114.389 114.554 0.008 0.000 2.684 108 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 108 T C 2.593 177.297 174.700 0.006 0.000 1.036 108 T CA 1.800 63.903 62.100 0.005 0.000 1.148 108 T CB -0.162 68.707 68.868 0.001 0.000 0.863 108 T HN 0.337 nan 8.240 nan 0.000 0.436 109 V N 1.850 121.769 119.914 0.009 0.000 2.270 109 V HA -0.132 3.987 4.120 -0.000 0.000 0.245 109 V C 2.962 179.064 176.094 0.014 0.000 1.043 109 V CA 1.553 63.857 62.300 0.007 0.000 1.014 109 V CB -1.418 30.413 31.823 0.014 0.000 0.645 109 V HN 0.530 nan 8.190 nan 0.000 0.447 110 A N 0.005 122.846 122.820 0.035 0.000 1.903 110 A HA -0.337 3.983 4.320 -0.000 0.000 0.219 110 A C 2.390 180.018 177.584 0.073 0.000 1.191 110 A CA 2.573 54.651 52.037 0.069 0.000 0.638 110 A CB -0.625 18.421 19.000 0.076 0.000 0.823 110 A HN 0.504 nan 8.150 nan 0.000 0.451 111 R N -1.652 118.875 120.500 0.045 0.000 2.073 111 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 111 R C 2.489 178.803 176.300 0.023 0.000 1.134 111 R CA 1.551 57.671 56.100 0.034 0.000 0.952 111 R CB -0.262 30.048 30.300 0.017 0.000 0.850 111 R HN 0.443 nan 8.270 nan 0.000 0.433 112 R N 0.979 121.481 120.500 0.003 0.000 2.133 112 R HA -0.113 4.226 4.340 -0.000 0.000 0.247 112 R C 1.511 177.793 176.300 -0.030 0.000 1.151 112 R CA 1.592 57.678 56.100 -0.023 0.000 0.971 112 R CB -0.420 29.854 30.300 -0.044 0.000 0.866 112 R HN 0.245 nan 8.270 nan 0.000 0.447 113 L N -0.931 120.290 121.223 -0.004 0.000 2.628 113 L HA 0.309 4.649 4.340 -0.000 0.000 0.229 113 L C 0.885 177.887 176.870 0.220 0.000 1.137 113 L CA 0.230 55.095 54.840 0.042 0.000 0.909 113 L CB 0.049 42.063 42.059 -0.076 0.000 1.137 113 L HN 0.491 nan 8.230 nan 0.000 0.470 114 G N 1.076 109.971 108.800 0.158 0.000 2.273 114 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.280 114 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.280 114 G C 0.560 175.660 174.900 0.333 0.000 1.047 114 G CA 0.256 45.465 45.100 0.182 0.000 0.869 114 G HN 0.405 nan 8.290 nan 0.000 0.502 115 L N -1.232 120.179 121.223 0.315 0.000 2.592 115 L HA 0.362 4.702 4.340 -0.000 0.000 0.227 115 L C 1.257 178.318 176.870 0.319 0.000 1.127 115 L CA 0.018 55.075 54.840 0.362 0.000 0.884 115 L CB 0.244 42.480 42.059 0.296 0.000 1.065 115 L HN 0.244 nan 8.230 nan 0.000 0.457 116 L N 0.171 121.561 121.223 0.279 0.000 2.264 116 L HA 0.293 4.633 4.340 -0.000 0.000 0.287 116 L C -0.012 177.019 176.870 0.268 0.000 1.039 116 L CA -0.322 54.648 54.840 0.217 0.000 0.829 116 L CB 0.462 42.587 42.059 0.109 0.000 1.211 116 L HN 0.102 nan 8.230 nan 0.000 0.427 117 H N 1.460 120.558 119.070 0.046 0.000 3.047 117 H HA 0.465 5.021 4.556 -0.000 0.000 0.253 117 H C 0.590 175.926 175.328 0.014 0.000 1.587 117 H CA -0.252 55.806 56.048 0.017 0.000 1.652 117 H CB 0.872 30.642 29.762 0.014 0.000 1.618 117 H HN 0.471 nan 8.280 nan 0.000 0.956 118 A N -0.142 122.759 122.820 0.135 0.000 2.275 118 A HA 0.029 4.349 4.320 -0.000 0.000 0.212 118 A C 0.639 178.267 177.584 0.072 0.000 1.201 118 A CA 0.327 52.405 52.037 0.068 0.000 0.843 118 A CB -0.678 18.340 19.000 0.030 0.000 0.873 118 A HN 0.702 nan 8.150 nan 0.000 0.492 119 E N 0.520 120.779 120.200 0.098 0.000 2.354 119 E HA 0.373 4.723 4.350 -0.000 0.000 0.260 119 E C -0.223 176.425 176.600 0.080 0.000 1.405 119 E CA 0.310 56.757 56.400 0.079 0.000 1.728 119 E CB -0.659 29.087 29.700 0.077 0.000 1.471 119 E HN 0.428 nan 8.360 nan 0.000 0.441 120 S N -0.832 114.908 115.700 0.066 0.000 3.191 120 S HA 0.066 4.536 4.470 -0.000 0.000 0.218 120 S C 0.349 174.966 174.600 0.030 0.000 0.430 120 S CA -0.242 57.988 58.200 0.050 0.000 0.685 120 S CB -0.632 62.616 63.200 0.080 0.000 0.700 120 S HN 0.562 nan 8.310 nan 0.000 0.714 121 A N 3.650 126.467 122.820 -0.005 0.000 2.125 121 A HA 0.171 4.491 4.320 -0.000 0.000 0.219 121 A C 1.921 179.472 177.584 -0.055 0.000 1.156 121 A CA 2.190 54.214 52.037 -0.022 0.000 0.671 121 A CB -0.586 18.395 19.000 -0.032 0.000 0.794 121 A HN 1.185 nan 8.150 nan 0.000 0.459 122 T N -2.010 112.476 114.554 -0.115 0.000 3.019 122 T HA 0.200 4.550 4.350 -0.000 0.000 0.247 122 T C 0.034 174.555 174.700 -0.298 0.000 0.992 122 T CA 0.010 61.943 62.100 -0.278 0.000 1.036 122 T CB 0.023 68.621 68.868 -0.449 0.000 1.063 122 T HN 0.515 nan 8.240 nan 0.000 0.476 123 H N 1.731 120.813 119.070 0.019 0.000 2.538 123 H HA 0.394 4.950 4.556 -0.000 0.000 0.353 123 H C 0.064 175.415 175.328 0.040 0.000 1.109 123 H CA -0.583 55.473 56.048 0.014 0.000 1.192 123 H CB 1.332 31.097 29.762 0.006 0.000 1.555 123 H HN 0.254 nan 8.280 nan 0.000 0.518 124 T N -0.511 114.139 114.554 0.161 0.000 2.926 124 T HA 0.275 4.624 4.350 -0.000 0.000 0.307 124 T C 1.125 175.905 174.700 0.134 0.000 1.059 124 T CA -0.682 61.501 62.100 0.138 0.000 1.122 124 T CB 0.325 69.269 68.868 0.126 0.000 0.972 124 T HN 0.425 nan 8.240 nan 0.000 0.545 125 V N 1.713 121.689 119.914 0.104 0.000 3.681 125 V HA 0.300 4.420 4.120 -0.000 0.000 0.298 125 V C 0.686 176.869 176.094 0.148 0.000 1.097 125 V CA -0.822 61.522 62.300 0.073 0.000 1.125 125 V CB -0.257 31.493 31.823 -0.121 0.000 1.140 125 V HN 0.947 nan 8.190 nan 0.000 0.476 126 R N 1.520 122.123 120.500 0.171 0.000 3.235 126 R HA 0.473 4.813 4.340 -0.000 0.000 0.232 126 R C 0.374 176.788 176.300 0.190 0.000 1.475 126 R CA 0.276 56.507 56.100 0.217 0.000 1.405 126 R CB 0.099 30.535 30.300 0.226 0.000 1.266 126 R HN 0.977 nan 8.270 nan 0.000 0.650 127 G N 0.621 109.526 108.800 0.176 0.000 2.448 127 G HA2 0.444 4.404 3.960 -0.000 0.000 0.285 127 G HA3 0.444 4.404 3.960 -0.000 0.000 0.285 127 G C -0.540 174.396 174.900 0.060 0.000 1.176 127 G CA -0.323 44.765 45.100 -0.019 0.000 0.852 127 G HN 0.190 nan 8.290 nan 0.000 0.530 128 V N 1.022 120.838 119.914 -0.164 0.000 2.638 128 V HA 0.511 4.630 4.120 -0.000 0.000 0.306 128 V C -1.271 174.721 176.094 -0.170 0.000 1.052 128 V CA -0.685 61.624 62.300 0.016 0.000 0.885 128 V CB 1.563 33.394 31.823 0.014 0.000 0.999 128 V HN 0.576 nan 8.190 nan 0.000 0.424 129 F N 4.311 124.250 119.950 -0.020 0.000 2.460 129 F HA 0.619 5.146 4.527 -0.000 0.000 0.341 129 F C 0.080 175.831 175.800 -0.081 0.000 1.130 129 F CA -0.807 57.181 58.000 -0.020 0.000 0.962 129 F CB 1.525 40.577 39.000 0.087 0.000 1.171 129 F HN 0.251 nan 8.300 nan 0.000 0.436 130 I N 4.492 125.095 120.570 0.055 0.000 2.325 130 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 130 I C -0.641 175.410 176.117 -0.110 0.000 1.019 130 I CA -0.656 60.652 61.300 0.013 0.000 1.302 130 I CB 0.899 38.960 38.000 0.102 0.000 1.401 130 I HN 0.198 nan 8.210 nan 0.000 0.485 131 V N 5.389 125.099 119.914 -0.341 0.000 2.540 131 V HA 0.251 4.371 4.120 -0.000 0.000 0.302 131 V C -0.300 175.384 176.094 -0.684 0.000 1.035 131 V CA -0.832 61.126 62.300 -0.569 0.000 0.873 131 V CB 1.893 33.084 31.823 -1.053 0.000 0.992 131 V HN 0.795 nan 8.190 nan 0.000 0.428 132 D N 4.070 123.949 120.400 -0.868 0.000 2.433 132 D HA 0.373 5.013 4.640 -0.000 0.000 0.255 132 D C 1.156 176.991 176.300 -0.775 0.000 1.226 132 D CA -0.030 53.051 54.000 -1.532 0.000 1.015 132 D CB 1.188 41.092 40.800 -1.493 0.000 1.091 132 D HN 0.505 nan 8.370 nan 0.000 0.527 133 A N -0.431 121.992 122.820 -0.662 0.000 2.172 133 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 133 A C 1.894 179.439 177.584 -0.065 0.000 1.154 133 A CA 0.748 52.713 52.037 -0.120 0.000 0.701 133 A CB -0.541 18.519 19.000 0.099 0.000 0.789 133 A HN 0.524 nan 8.150 nan 0.000 0.465 134 R N -1.554 118.861 120.500 -0.142 0.000 2.317 134 R HA 0.250 4.589 4.340 -0.000 0.000 0.208 134 R C 1.173 177.452 176.300 -0.036 0.000 0.914 134 R CA 0.532 56.593 56.100 -0.065 0.000 1.060 134 R CB 0.132 30.388 30.300 -0.073 0.000 1.015 134 R HN 0.605 nan 8.270 nan 0.000 0.498 135 G N 0.530 109.301 108.800 -0.048 0.000 2.159 135 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.227 135 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.227 135 G C -0.030 174.878 174.900 0.012 0.000 0.986 135 G CA -0.241 44.883 45.100 0.041 0.000 0.651 135 G HN 0.114 nan 8.290 nan 0.000 0.523 136 V N 2.149 122.002 119.914 -0.103 0.000 2.427 136 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 136 V C 1.101 177.121 176.094 -0.122 0.000 1.034 136 V CA -0.862 61.388 62.300 -0.083 0.000 0.893 136 V CB 1.637 33.401 31.823 -0.098 0.000 0.982 136 V HN 0.314 nan 8.190 nan 0.000 0.452 137 I N 6.230 126.789 120.570 -0.018 0.000 2.664 137 I HA 0.108 4.277 4.170 -0.000 0.000 0.284 137 I C 1.264 177.362 176.117 -0.031 0.000 1.154 137 I CA 0.138 61.447 61.300 0.015 0.000 1.402 137 I CB 0.289 38.370 38.000 0.136 0.000 1.395 137 I HN 0.636 nan 8.210 nan 0.000 0.545 138 R N 3.496 123.965 120.500 -0.052 0.000 2.279 138 R HA 0.296 4.635 4.340 -0.000 0.000 0.195 138 R C -0.055 176.248 176.300 0.005 0.000 0.905 138 R CA 0.343 56.422 56.100 -0.034 0.000 1.044 138 R CB 0.550 30.819 30.300 -0.051 0.000 1.056 138 R HN 0.574 nan 8.270 nan 0.000 0.535 139 T N 0.710 115.263 114.554 -0.000 0.000 2.977 139 T HA 0.473 4.823 4.350 -0.000 0.000 0.345 139 T C -1.149 173.499 174.700 -0.087 0.000 1.562 139 T CA -0.573 61.518 62.100 -0.014 0.000 1.090 139 T CB 2.268 71.148 68.868 0.020 0.000 1.383 139 T HN -0.108 nan 8.240 nan 0.000 0.484 140 M N 3.235 122.741 119.600 -0.156 0.000 2.271 140 M HA 0.515 4.995 4.480 -0.000 0.000 0.285 140 M C -1.466 174.636 176.300 -0.329 0.000 1.059 140 M CA -0.647 54.407 55.300 -0.410 0.000 0.940 140 M CB 2.007 34.322 32.600 -0.475 0.000 1.636 140 M HN 0.316 nan 8.290 nan 0.000 0.460 141 L N 2.713 123.712 121.223 -0.373 0.000 2.325 141 L HA 0.606 4.946 4.340 -0.000 0.000 0.278 141 L C -1.439 175.224 176.870 -0.345 0.000 1.023 141 L CA -0.810 53.932 54.840 -0.163 0.000 0.811 141 L CB 1.245 43.367 42.059 0.104 0.000 1.249 141 L HN 0.566 nan 8.230 nan 0.000 0.431 142 Y N 1.427 121.761 120.300 0.056 0.000 2.526 142 Y HA 0.431 4.980 4.550 -0.000 0.000 0.328 142 Y C -0.757 175.163 175.900 0.034 0.000 0.995 142 Y CA -0.579 57.546 58.100 0.042 0.000 1.304 142 Y CB 0.824 39.268 38.460 -0.027 0.000 1.096 142 Y HN 0.304 nan 8.280 nan 0.000 0.499 143 Y N 4.728 125.077 120.300 0.081 0.000 2.352 143 Y HA 0.482 5.032 4.550 -0.000 0.000 0.326 143 Y C -2.027 173.914 175.900 0.069 0.000 1.166 143 Y CA -2.450 55.690 58.100 0.066 0.000 1.182 143 Y CB 1.218 39.708 38.460 0.051 0.000 1.216 143 Y HN 0.336 nan 8.280 nan 0.000 0.474 144 P HA 0.156 nan 4.420 nan 0.000 0.281 144 P C 0.176 177.565 177.300 0.149 0.000 1.281 144 P CA -0.544 62.636 63.100 0.133 0.000 0.811 144 P CB 1.032 32.786 31.700 0.090 0.000 1.154 145 M N -0.441 119.231 119.600 0.120 0.000 2.419 145 M HA -0.018 4.462 4.480 -0.000 0.000 0.264 145 M C 1.344 177.710 176.300 0.109 0.000 1.082 145 M CA 1.485 56.858 55.300 0.122 0.000 1.119 145 M CB -0.724 31.940 32.600 0.108 0.000 1.398 145 M HN 0.195 nan 8.290 nan 0.000 0.453 146 E N 1.339 121.596 120.200 0.096 0.000 2.502 146 E HA 0.062 4.411 4.350 -0.000 0.000 0.194 146 E C -0.005 176.650 176.600 0.092 0.000 1.062 146 E CA 0.225 56.675 56.400 0.082 0.000 0.867 146 E CB 0.113 29.852 29.700 0.065 0.000 0.888 146 E HN 0.632 nan 8.360 nan 0.000 0.510 147 L N 1.171 122.468 121.223 0.124 0.000 2.482 147 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 147 L C -0.123 176.839 176.870 0.154 0.000 0.967 147 L CA -0.677 54.249 54.840 0.143 0.000 0.851 147 L CB 1.856 44.026 42.059 0.185 0.000 1.242 147 L HN 0.066 nan 8.230 nan 0.000 0.404 148 G N 3.626 112.480 108.800 0.089 0.000 2.483 148 G HA2 0.318 4.277 3.960 -0.000 0.000 0.248 148 G HA3 0.318 4.277 3.960 -0.000 0.000 0.248 148 G C -0.015 174.822 174.900 -0.105 0.000 1.248 148 G CA -0.429 44.680 45.100 0.014 0.000 0.838 148 G HN 0.667 nan 8.290 nan 0.000 0.566 149 R N -0.524 119.781 120.500 -0.326 0.000 2.784 149 R HA 0.145 4.485 4.340 -0.000 0.000 0.266 149 R C -0.166 175.920 176.300 -0.356 0.000 1.044 149 R CA -0.551 55.167 56.100 -0.635 0.000 1.151 149 R CB 0.483 30.363 30.300 -0.700 0.000 1.037 149 R HN 0.337 nan 8.270 nan 0.000 0.478 150 L N 2.916 123.957 121.223 -0.302 0.000 2.302 150 L HA 0.093 4.433 4.340 -0.000 0.000 0.285 150 L C 0.603 177.305 176.870 -0.280 0.000 1.090 150 L CA 0.137 54.854 54.840 -0.205 0.000 0.866 150 L CB 1.272 43.283 42.059 -0.079 0.000 1.244 150 L HN 0.528 nan 8.230 nan 0.000 0.435 151 V N 3.251 122.931 119.914 -0.390 0.000 2.594 151 V HA -0.189 3.931 4.120 -0.000 0.000 0.253 151 V C 1.659 177.554 176.094 -0.331 0.000 1.069 151 V CA 1.618 63.609 62.300 -0.514 0.000 1.082 151 V CB -0.675 30.619 31.823 -0.882 0.000 0.680 151 V HN 0.754 nan 8.190 nan 0.000 0.469 152 D N -0.019 120.223 120.400 -0.264 0.000 2.178 152 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 152 D C 2.183 178.368 176.300 -0.192 0.000 0.980 152 D CA 1.300 55.156 54.000 -0.240 0.000 0.842 152 D CB 0.043 40.769 40.800 -0.123 0.000 0.948 152 D HN 0.484 nan 8.370 nan 0.000 0.472 153 E N 1.168 121.294 120.200 -0.123 0.000 2.110 153 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 153 E C 2.120 178.679 176.600 -0.068 0.000 0.988 153 E CA 0.676 57.041 56.400 -0.059 0.000 0.804 153 E CB -0.370 29.321 29.700 -0.015 0.000 0.745 153 E HN 0.321 nan 8.360 nan 0.000 0.458 154 I N 0.001 120.514 120.570 -0.095 0.000 2.226 154 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 154 I C 2.310 178.379 176.117 -0.080 0.000 1.100 154 I CA 0.852 62.141 61.300 -0.019 0.000 1.374 154 I CB -0.268 37.771 38.000 0.065 0.000 1.057 154 I HN 0.130 nan 8.210 nan 0.000 0.413 155 L N 0.203 121.220 121.223 -0.343 0.000 2.083 155 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 155 L C 2.789 179.401 176.870 -0.429 0.000 1.083 155 L CA 1.281 55.684 54.840 -0.729 0.000 0.752 155 L CB -0.509 40.644 42.059 -1.511 0.000 0.899 155 L HN 0.212 nan 8.230 nan 0.000 0.433 156 R N 0.520 120.899 120.500 -0.202 0.000 2.092 156 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 156 R C 2.299 178.648 176.300 0.082 0.000 1.119 156 R CA 1.203 57.361 56.100 0.098 0.000 0.970 156 R CB -0.175 30.206 30.300 0.136 0.000 0.864 156 R HN 0.295 nan 8.270 nan 0.000 0.440 157 I N 0.785 121.369 120.570 0.025 0.000 2.127 157 I HA -0.305 3.864 4.170 -0.000 0.000 0.241 157 I C 2.461 178.587 176.117 0.016 0.000 1.075 157 I CA 1.665 62.989 61.300 0.039 0.000 1.334 157 I CB -0.422 37.608 38.000 0.051 0.000 1.040 157 I HN 0.127 nan 8.210 nan 0.000 0.405 158 V N -0.505 119.385 119.914 -0.041 0.000 2.358 158 V HA -0.239 3.880 4.120 -0.000 0.000 0.246 158 V C 2.512 178.441 176.094 -0.276 0.000 1.047 158 V CA 2.009 64.198 62.300 -0.186 0.000 1.035 158 V CB -0.919 30.772 31.823 -0.219 0.000 0.658 158 V HN 0.330 nan 8.190 nan 0.000 0.452 159 K N 1.805 122.127 120.400 -0.130 0.000 2.032 159 K HA -0.039 4.280 4.320 -0.000 0.000 0.209 159 K C 2.134 178.709 176.600 -0.040 0.000 1.048 159 K CA 2.094 58.357 56.287 -0.039 0.000 0.927 159 K CB -0.921 31.689 32.500 0.183 0.000 0.712 159 K HN 0.559 nan 8.250 nan 0.000 0.441 160 A N 0.757 123.569 122.820 -0.012 0.000 1.898 160 A HA -0.064 4.255 4.320 -0.000 0.000 0.216 160 A C 2.207 179.707 177.584 -0.140 0.000 1.181 160 A CA 1.515 53.463 52.037 -0.149 0.000 0.620 160 A CB -0.716 18.244 19.000 -0.066 0.000 0.819 160 A HN 0.330 nan 8.150 nan 0.000 0.442 161 L N -0.674 120.526 121.223 -0.038 0.000 2.012 161 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 161 L C 2.630 179.545 176.870 0.075 0.000 1.073 161 L CA 1.994 56.878 54.840 0.073 0.000 0.748 161 L CB -0.523 41.707 42.059 0.284 0.000 0.891 161 L HN 0.375 nan 8.230 nan 0.000 0.431 162 K N -0.479 119.882 120.400 -0.064 0.000 2.026 162 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 162 K C 2.040 178.617 176.600 -0.039 0.000 1.048 162 K CA 1.008 57.256 56.287 -0.065 0.000 0.929 162 K CB -0.191 32.162 32.500 -0.244 0.000 0.713 162 K HN 0.037 nan 8.250 nan 0.000 0.439 163 L N 0.652 121.822 121.223 -0.089 0.000 2.012 163 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 163 L C 2.429 179.235 176.870 -0.106 0.000 1.073 163 L CA 2.001 56.779 54.840 -0.103 0.000 0.748 163 L CB -1.504 40.446 42.059 -0.182 0.000 0.891 163 L HN 0.315 nan 8.230 nan 0.000 0.431 164 G N -1.009 107.710 108.800 -0.135 0.000 2.476 164 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 164 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 164 G C 1.307 176.190 174.900 -0.029 0.000 1.164 164 G CA 0.963 46.002 45.100 -0.101 0.000 0.768 164 G HN 0.358 nan 8.290 nan 0.000 0.560 165 D N 0.705 121.118 120.400 0.020 0.000 2.097 165 D HA -0.118 4.521 4.640 -0.000 0.000 0.195 165 D C 3.046 179.368 176.300 0.038 0.000 0.989 165 D CA 1.721 55.752 54.000 0.052 0.000 0.827 165 D CB -0.505 40.367 40.800 0.120 0.000 0.966 165 D HN 0.460 nan 8.370 nan 0.000 0.456 166 S N 0.296 116.015 115.700 0.033 0.000 2.368 166 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 166 S C 2.123 176.735 174.600 0.019 0.000 1.029 166 S CA 0.638 58.856 58.200 0.029 0.000 0.988 166 S CB -0.607 62.609 63.200 0.026 0.000 0.838 166 S HN 0.217 nan 8.310 nan 0.000 0.462 167 L N 0.648 121.874 121.223 0.005 0.000 2.558 167 L HA 0.221 4.561 4.340 -0.000 0.000 0.225 167 L C 0.062 176.935 176.870 0.006 0.000 1.128 167 L CA -0.043 54.801 54.840 0.007 0.000 0.868 167 L CB -0.384 41.672 42.059 -0.004 0.000 1.006 167 L HN 0.174 nan 8.230 nan 0.000 0.454 168 K N 1.391 121.792 120.400 0.001 0.000 3.393 168 K HA -0.152 4.167 4.320 -0.000 0.000 0.272 168 K C -0.524 176.064 176.600 -0.019 0.000 1.004 168 K CA 0.622 56.908 56.287 -0.001 0.000 0.764 168 K CB -1.472 31.037 32.500 0.014 0.000 1.373 168 K HN 0.274 nan 8.250 nan 0.000 0.458 169 R N -0.674 119.801 120.500 -0.042 0.000 2.867 169 R HA 0.703 5.043 4.340 -0.000 0.000 0.268 169 R C -0.241 176.007 176.300 -0.086 0.000 1.014 169 R CA -0.439 55.624 56.100 -0.063 0.000 0.946 169 R CB 2.038 32.296 30.300 -0.071 0.000 1.208 169 R HN 0.303 nan 8.270 nan 0.000 0.477 170 A N 0.944 123.708 122.820 -0.093 0.000 2.282 170 A HA 0.646 4.966 4.320 -0.000 0.000 0.319 170 A C -0.543 176.946 177.584 -0.158 0.000 1.121 170 A CA -0.552 51.420 52.037 -0.110 0.000 0.836 170 A CB 1.096 20.041 19.000 -0.091 0.000 1.146 170 A HN 0.301 nan 8.150 nan 0.000 0.494 171 V N 3.153 122.963 119.914 -0.174 0.000 2.417 171 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 171 V C -1.951 174.073 176.094 -0.117 0.000 1.024 171 V CA -1.139 61.015 62.300 -0.243 0.000 0.861 171 V CB 1.132 32.764 31.823 -0.319 0.000 0.985 171 V HN 0.927 nan 8.190 nan 0.000 0.436 172 P HA 0.343 nan 4.420 nan 0.000 0.274 172 P C -0.282 177.062 177.300 0.073 0.000 1.246 172 P CA -0.359 62.744 63.100 0.005 0.000 0.795 172 P CB 0.717 32.427 31.700 0.017 0.000 1.006 173 A N 1.867 124.711 122.820 0.041 0.000 2.591 173 A HA -0.017 4.302 4.320 -0.000 0.000 0.244 173 A C 0.752 178.381 177.584 0.075 0.000 1.031 173 A CA 0.783 52.850 52.037 0.051 0.000 0.767 173 A CB -1.057 17.959 19.000 0.026 0.000 0.942 173 A HN 0.736 nan 8.150 nan 0.000 0.514 174 D N -0.399 120.049 120.400 0.081 0.000 3.059 174 D HA -0.192 4.448 4.640 -0.000 0.000 0.220 174 D C -0.137 176.213 176.300 0.083 0.000 1.169 174 D CA 1.527 55.564 54.000 0.061 0.000 0.902 174 D CB -1.952 38.858 40.800 0.017 0.000 1.116 174 D HN 0.837 nan 8.370 nan 0.000 0.417 175 W N 2.837 124.120 121.300 -0.029 0.000 2.391 175 W HA 0.090 4.750 4.660 -0.000 0.000 0.339 175 W C -1.328 175.178 176.519 -0.022 0.000 1.252 175 W CA -0.318 57.009 57.345 -0.029 0.000 1.304 175 W CB 0.483 29.929 29.460 -0.025 0.000 1.179 175 W HN -0.070 nan 8.180 nan 0.000 0.567 176 P HA 0.035 nan 4.420 nan 0.000 0.256 176 P C -0.394 176.544 177.300 -0.603 0.000 1.384 176 P CA 0.522 62.722 63.100 -1.501 0.000 0.879 176 P CB 0.338 31.053 31.700 -1.643 0.000 1.403 177 N N 0.679 119.183 118.700 -0.326 0.000 2.458 177 N HA 0.042 4.781 4.740 -0.000 0.000 0.274 177 N C 0.138 175.589 175.510 -0.098 0.000 1.242 177 N CA -0.151 52.791 53.050 -0.180 0.000 0.904 177 N CB -0.323 38.076 38.487 -0.146 0.000 1.206 177 N HN 0.213 nan 8.380 nan 0.000 0.510 178 N N 1.249 119.906 118.700 -0.072 0.000 2.454 178 N HA -0.035 4.705 4.740 -0.000 0.000 0.260 178 N C 0.593 176.064 175.510 -0.065 0.000 1.218 178 N CA 0.337 53.365 53.050 -0.037 0.000 0.904 178 N CB 1.069 39.552 38.487 -0.005 0.000 1.065 178 N HN 0.173 nan 8.380 nan 0.000 0.462 179 E N 2.936 123.106 120.200 -0.049 0.000 2.204 179 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 179 E C 1.347 177.905 176.600 -0.069 0.000 0.990 179 E CA 1.126 57.495 56.400 -0.051 0.000 0.821 179 E CB 0.212 29.893 29.700 -0.032 0.000 0.750 179 E HN 0.685 nan 8.360 nan 0.000 0.477 180 I N 0.096 120.613 120.570 -0.088 0.000 2.494 180 I HA -0.029 4.141 4.170 -0.000 0.000 0.250 180 I C 2.033 177.990 176.117 -0.266 0.000 1.112 180 I CA 0.757 61.974 61.300 -0.138 0.000 1.438 180 I CB 0.157 38.093 38.000 -0.107 0.000 1.111 180 I HN 0.118 nan 8.210 nan 0.000 0.431 181 I N -2.711 117.645 120.570 -0.356 0.000 4.310 181 I HA 0.531 4.701 4.170 -0.000 0.000 0.328 181 I C 1.194 177.082 176.117 -0.383 0.000 1.406 181 I CA 0.002 60.883 61.300 -0.697 0.000 1.174 181 I CB 0.246 37.414 38.000 -1.386 0.000 1.279 181 I HN 0.202 nan 8.210 nan 0.000 0.471 182 G N 3.922 112.615 108.800 -0.180 0.000 2.672 182 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.332 182 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.332 182 G C 0.820 175.671 174.900 -0.082 0.000 1.213 182 G CA 1.162 46.199 45.100 -0.104 0.000 0.980 182 G HN 0.804 nan 8.290 nan 0.000 0.548 183 E N 1.966 122.141 120.200 -0.042 0.000 2.489 183 E HA 0.377 4.727 4.350 -0.000 0.000 0.193 183 E C 1.267 178.115 176.600 0.414 0.000 1.057 183 E CA 0.354 56.764 56.400 0.016 0.000 0.866 183 E CB -0.180 29.473 29.700 -0.079 0.000 0.916 183 E HN 0.851 nan 8.360 nan 0.000 0.500 184 G N 1.398 110.374 108.800 0.294 0.000 2.594 184 G HA2 0.371 4.331 3.960 -0.000 0.000 0.243 184 G HA3 0.371 4.331 3.960 -0.000 0.000 0.243 184 G C -0.505 174.584 174.900 0.314 0.000 1.229 184 G CA -0.395 44.935 45.100 0.383 0.000 0.843 184 G HN 0.144 nan 8.290 nan 0.000 0.578 185 L N 0.422 121.817 121.223 0.285 0.000 2.354 185 L HA 0.483 4.823 4.340 -0.000 0.000 0.269 185 L C -0.136 176.823 176.870 0.148 0.000 1.005 185 L CA -0.855 54.040 54.840 0.092 0.000 0.819 185 L CB 2.328 44.369 42.059 -0.030 0.000 1.311 185 L HN 0.335 nan 8.230 nan 0.000 0.423 186 I N 2.046 122.637 120.570 0.035 0.000 2.365 186 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 186 I C -0.193 175.895 176.117 -0.049 0.000 1.004 186 I CA -0.692 60.619 61.300 0.019 0.000 1.311 186 I CB 1.712 39.651 38.000 -0.102 0.000 1.401 186 I HN 0.210 nan 8.210 nan 0.000 0.491 187 V N 8.113 127.970 119.914 -0.096 0.000 2.508 187 V HA 0.143 4.263 4.120 -0.000 0.000 0.281 187 V C -2.067 173.962 176.094 -0.107 0.000 1.041 187 V CA -1.601 60.585 62.300 -0.190 0.000 1.016 187 V CB 0.109 31.637 31.823 -0.491 0.000 0.984 187 V HN 0.607 nan 8.190 nan 0.000 0.478 188 P HA 0.136 nan 4.420 nan 0.000 0.261 188 P C -2.296 175.015 177.300 0.019 0.000 1.183 188 P CA -0.605 62.480 63.100 -0.024 0.000 0.761 188 P CB -0.283 31.410 31.700 -0.012 0.000 0.785 189 P HA 0.204 nan 4.420 nan 0.000 0.272 189 P C -2.517 174.897 177.300 0.189 0.000 1.223 189 P CA -1.420 61.764 63.100 0.139 0.000 0.784 189 P CB -0.696 31.098 31.700 0.157 0.000 0.923 190 P HA 0.095 nan 4.420 nan 0.000 0.269 190 P C 0.656 178.112 177.300 0.259 0.000 1.209 190 P CA 0.142 63.395 63.100 0.253 0.000 0.776 190 P CB 0.082 31.961 31.700 0.299 0.000 0.876 191 T N -3.172 111.467 114.554 0.140 0.000 3.084 191 T HA 0.226 4.576 4.350 -0.000 0.000 0.270 191 T C 0.369 175.093 174.700 0.040 0.000 1.008 191 T CA -0.090 62.075 62.100 0.108 0.000 0.900 191 T CB -0.598 68.315 68.868 0.075 0.000 1.084 191 T HN 0.525 nan 8.240 nan 0.000 0.538 192 T N -2.091 112.463 114.554 0.001 0.000 2.901 192 T HA 0.517 4.866 4.350 -0.000 0.000 0.293 192 T C 0.606 175.223 174.700 -0.139 0.000 1.084 192 T CA -0.808 61.261 62.100 -0.053 0.000 1.008 192 T CB 2.405 71.255 68.868 -0.029 0.000 1.170 192 T HN -0.051 nan 8.240 nan 0.000 0.509 193 E N 0.474 120.579 120.200 -0.158 0.000 2.051 193 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 193 E C 1.256 177.758 176.600 -0.163 0.000 0.991 193 E CA 1.586 57.858 56.400 -0.214 0.000 0.799 193 E CB -0.096 29.512 29.700 -0.154 0.000 0.748 193 E HN 0.659 nan 8.360 nan 0.000 0.449 194 D N 0.583 120.926 120.400 -0.094 0.000 2.104 194 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 194 D C 1.969 178.245 176.300 -0.041 0.000 0.994 194 D CA 0.989 54.954 54.000 -0.057 0.000 0.830 194 D CB -0.256 40.524 40.800 -0.033 0.000 0.959 194 D HN 0.162 nan 8.370 nan 0.000 0.452 195 Q N -0.233 119.548 119.800 -0.032 0.000 2.050 195 Q HA -0.119 4.220 4.340 -0.000 0.000 0.202 195 Q C 2.137 178.149 176.000 0.020 0.000 0.980 195 Q CA 1.422 57.230 55.803 0.009 0.000 0.840 195 Q CB -0.112 28.644 28.738 0.031 0.000 0.898 195 Q HN 0.246 nan 8.270 nan 0.000 0.424 196 A N 0.736 123.520 122.820 -0.060 0.000 1.972 196 A HA -0.203 4.116 4.320 -0.000 0.000 0.219 196 A C 1.991 179.564 177.584 -0.017 0.000 1.169 196 A CA 1.428 53.435 52.037 -0.050 0.000 0.635 196 A CB -0.431 18.264 19.000 -0.508 0.000 0.810 196 A HN 0.225 nan 8.150 nan 0.000 0.446 197 R N -0.414 120.046 120.500 -0.067 0.000 2.073 197 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 197 R C 2.368 178.681 176.300 0.022 0.000 1.134 197 R CA 1.462 57.550 56.100 -0.021 0.000 0.952 197 R CB -0.437 29.840 30.300 -0.038 0.000 0.850 197 R HN 0.442 nan 8.270 nan 0.000 0.433 198 A N 1.119 123.953 122.820 0.024 0.000 1.908 198 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 198 A C 2.096 179.722 177.584 0.071 0.000 1.181 198 A CA 1.407 53.468 52.037 0.040 0.000 0.627 198 A CB -0.547 18.476 19.000 0.038 0.000 0.818 198 A HN 0.258 nan 8.150 nan 0.000 0.445 199 R N -0.950 119.617 120.500 0.112 0.000 2.094 199 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 199 R C 2.259 178.641 176.300 0.138 0.000 1.137 199 R CA 1.880 58.080 56.100 0.167 0.000 0.943 199 R CB -0.629 29.807 30.300 0.227 0.000 0.850 199 R HN 0.570 nan 8.270 nan 0.000 0.433 200 M N 0.789 120.464 119.600 0.125 0.000 2.117 200 M HA -0.130 4.349 4.480 -0.000 0.000 0.262 200 M C 1.941 178.271 176.300 0.050 0.000 1.065 200 M CA 1.473 56.829 55.300 0.094 0.000 1.114 200 M CB -0.854 31.810 32.600 0.106 0.000 1.361 200 M HN 0.051 nan 8.290 nan 0.000 0.408 201 E N 1.035 121.258 120.200 0.038 0.000 2.049 201 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 201 E C 2.133 178.736 176.600 0.004 0.000 1.007 201 E CA 2.015 58.425 56.400 0.017 0.000 0.809 201 E CB -0.809 28.898 29.700 0.012 0.000 0.749 201 E HN 0.616 nan 8.360 nan 0.000 0.450 202 S N 0.100 115.803 115.700 0.005 0.000 2.359 202 S HA -0.085 4.384 4.470 -0.000 0.000 0.224 202 S C 1.815 176.384 174.600 -0.051 0.000 1.035 202 S CA 1.796 59.981 58.200 -0.025 0.000 1.018 202 S CB -0.649 62.534 63.200 -0.028 0.000 0.876 202 S HN 0.474 nan 8.310 nan 0.000 0.448 203 G N 1.406 110.182 108.800 -0.039 0.000 2.198 203 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 203 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 203 G C 0.566 175.388 174.900 -0.129 0.000 1.025 203 G CA 0.739 45.804 45.100 -0.059 0.000 0.769 203 G HN 0.893 nan 8.290 nan 0.000 0.507 204 Q N -1.636 118.025 119.800 -0.231 0.000 2.302 204 Q HA 0.280 4.620 4.340 -0.000 0.000 0.202 204 Q C 0.757 176.467 176.000 -0.483 0.000 0.936 204 Q CA 0.520 56.081 55.803 -0.403 0.000 0.886 204 Q CB 0.133 28.536 28.738 -0.559 0.000 0.986 204 Q HN 0.612 nan 8.270 nan 0.000 0.487 205 Y N 1.014 121.264 120.300 -0.084 0.000 2.387 205 Y HA 0.421 4.971 4.550 -0.000 0.000 0.330 205 Y C 0.176 175.935 175.900 -0.234 0.000 1.133 205 Y CA -1.519 56.493 58.100 -0.147 0.000 1.152 205 Y CB 0.991 39.398 38.460 -0.088 0.000 1.215 205 Y HN -0.153 nan 8.280 nan 0.000 0.466 206 R N 0.953 121.290 120.500 -0.272 0.000 2.583 206 R HA 0.155 4.495 4.340 -0.000 0.000 0.274 206 R C -1.142 174.964 176.300 -0.322 0.000 0.998 206 R CA 0.499 56.314 56.100 -0.474 0.000 1.081 206 R CB 0.038 29.677 30.300 -1.102 0.000 0.940 206 R HN 0.659 nan 8.270 nan 0.000 0.413 207 c N 4.621 123.131 118.600 -0.151 0.000 2.716 207 c HA 0.246 4.816 4.570 -0.000 0.000 0.366 207 c C 0.324 174.362 174.090 -0.087 0.000 1.073 207 c CA -0.718 55.583 56.329 -0.047 0.000 1.260 207 c CB 0.956 43.465 42.510 -0.003 0.000 1.755 207 c HN 0.788 nan 8.230 nan 0.000 0.475 208 L N 2.889 124.006 121.223 -0.177 0.000 2.416 208 L HA 0.455 4.795 4.340 -0.000 0.000 0.216 208 L C 0.615 177.287 176.870 -0.331 0.000 1.098 208 L CA 1.580 56.233 54.840 -0.311 0.000 0.840 208 L CB -0.454 41.238 42.059 -0.612 0.000 0.981 208 L HN 0.785 nan 8.230 nan 0.000 0.462 209 D N -3.426 116.749 120.400 -0.375 0.000 2.807 209 D HA 0.009 4.649 4.640 -0.000 0.000 0.279 209 D C 0.420 176.494 176.300 -0.377 0.000 1.247 209 D CA -0.379 53.354 54.000 -0.444 0.000 0.749 209 D CB 0.062 40.367 40.800 -0.825 0.000 1.264 209 D HN -0.021 nan 8.370 nan 0.000 0.421 210 W N 1.264 122.521 121.300 -0.071 0.000 2.350 210 W HA -0.064 4.595 4.660 -0.001 0.000 0.289 210 W C 1.359 177.946 176.519 0.113 0.000 1.215 210 W CA 0.832 58.210 57.345 0.056 0.000 1.236 210 W CB -1.012 28.526 29.460 0.130 0.000 1.130 210 W HN 0.559 nan 8.180 nan 0.000 0.541 211 W N -1.241 119.692 121.300 -0.610 0.000 3.256 211 W HA 0.283 4.943 4.660 -0.000 0.000 0.269 211 W C -0.222 176.210 176.519 -0.145 0.000 1.310 211 W CA -0.579 56.484 57.345 -0.469 0.000 1.673 211 W CB -1.585 27.303 29.460 -0.954 0.000 1.115 211 W HN -0.122 nan 8.180 nan 0.000 0.686 212 F N 2.361 121.952 119.950 -0.599 0.000 2.660 212 F HA 0.429 4.956 4.527 -0.000 0.000 0.352 212 F C -0.775 174.921 175.800 -0.174 0.000 1.257 212 F CA -0.502 57.231 58.000 -0.444 0.000 1.200 212 F CB 0.071 38.556 39.000 -0.859 0.000 1.473 212 F HN -0.331 nan 8.300 nan 0.000 0.561 213 c N 3.844 122.582 118.600 0.229 0.000 2.435 213 c HA 0.627 5.197 4.570 -0.000 0.000 0.333 213 c C -0.716 173.536 174.090 0.269 0.000 1.202 213 c CA -0.559 55.895 56.329 0.208 0.000 1.830 213 c CB 0.871 43.409 42.510 0.046 0.000 2.326 213 c HN 0.854 nan 8.230 nan 0.000 0.507 214 W N 2.032 123.367 121.300 0.058 0.000 3.075 214 W HA 0.685 5.344 4.660 -0.000 0.000 0.334 214 W C -1.606 174.986 176.519 0.121 0.000 1.243 214 W CA -0.820 56.561 57.345 0.060 0.000 1.170 214 W CB 0.961 30.503 29.460 0.137 0.000 1.452 214 W HN 0.729 nan 8.180 nan 0.000 0.572 215 D N -0.402 120.197 120.400 0.331 0.000 2.812 215 D HA 0.478 5.118 4.640 -0.000 0.000 0.318 215 D C -0.674 175.820 176.300 0.323 0.000 1.234 215 D CA -0.486 53.627 54.000 0.189 0.000 0.989 215 D CB 1.269 42.180 40.800 0.184 0.000 1.442 215 D HN 0.286 nan 8.370 nan 0.000 0.537 216 T N -2.578 112.105 114.554 0.215 0.000 3.466 216 T HA 0.436 4.785 4.350 -0.000 0.000 0.297 216 T C -1.956 172.840 174.700 0.160 0.000 1.640 216 T CA -0.888 61.353 62.100 0.236 0.000 1.631 216 T CB 0.701 69.699 68.868 0.216 0.000 0.928 216 T HN 0.296 nan 8.240 nan 0.000 0.688 217 P HA 0.334 nan 4.420 nan 0.000 0.251 217 P C 0.597 177.958 177.300 0.101 0.000 1.223 217 P CA -0.136 63.028 63.100 0.106 0.000 0.796 217 P CB 0.040 31.796 31.700 0.093 0.000 1.068 218 A N 1.238 124.140 122.820 0.137 0.000 2.425 218 A HA 0.401 4.720 4.320 -0.000 0.000 0.249 218 A C 0.857 178.512 177.584 0.117 0.000 1.084 218 A CA -0.106 52.018 52.037 0.145 0.000 0.781 218 A CB -0.056 19.104 19.000 0.267 0.000 1.019 218 A HN 0.328 nan 8.150 nan 0.000 0.490 219 S N 1.766 117.517 115.700 0.085 0.000 2.600 219 S HA 0.166 4.635 4.470 -0.000 0.000 0.265 219 S C 1.181 175.809 174.600 0.046 0.000 1.325 219 S CA 0.116 58.349 58.200 0.054 0.000 1.002 219 S CB 0.715 63.935 63.200 0.035 0.000 0.921 219 S HN 0.845 nan 8.310 nan 0.000 0.554 220 R N 0.428 120.941 120.500 0.021 0.000 2.153 220 R HA -0.074 4.266 4.340 -0.000 0.000 0.218 220 R C 0.627 176.914 176.300 -0.022 0.000 1.072 220 R CA 1.365 57.465 56.100 -0.001 0.000 0.990 220 R CB -0.645 29.652 30.300 -0.006 0.000 0.889 220 R HN 0.744 nan 8.270 nan 0.000 0.452 221 D N 1.208 121.598 120.400 -0.017 0.000 2.117 221 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 221 D C 1.347 177.623 176.300 -0.040 0.000 0.987 221 D CA 1.305 55.285 54.000 -0.033 0.000 0.829 221 D CB -0.256 40.530 40.800 -0.023 0.000 0.961 221 D HN 0.275 nan 8.370 nan 0.000 0.460 222 D N 0.000 120.401 120.400 0.002 0.000 2.117 222 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 222 D C 2.315 178.640 176.300 0.042 0.000 0.982 222 D CA 0.424 54.449 54.000 0.041 0.000 0.828 222 D CB -0.270 40.595 40.800 0.109 0.000 0.967 222 D HN 0.077 nan 8.370 nan 0.000 0.464 223 V N 1.436 121.362 119.914 0.020 0.000 2.295 223 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 223 V C 2.491 178.454 176.094 -0.219 0.000 1.049 223 V CA 1.471 63.696 62.300 -0.124 0.000 1.024 223 V CB -0.285 31.479 31.823 -0.097 0.000 0.648 223 V HN 0.094 nan 8.190 nan 0.000 0.447 224 E N -0.072 120.031 120.200 -0.162 0.000 2.106 224 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 224 E C 2.257 178.706 176.600 -0.252 0.000 0.984 224 E CA 1.296 57.587 56.400 -0.182 0.000 0.806 224 E CB -0.129 29.495 29.700 -0.127 0.000 0.750 224 E HN 0.734 nan 8.360 nan 0.000 0.458 225 E N 0.093 120.133 120.200 -0.266 0.000 2.085 225 E HA -0.196 4.153 4.350 -0.000 0.000 0.194 225 E C 1.894 178.031 176.600 -0.771 0.000 0.994 225 E CA 1.177 57.316 56.400 -0.435 0.000 0.801 225 E CB -0.025 29.491 29.700 -0.306 0.000 0.743 225 E HN 0.183 nan 8.360 nan 0.000 0.453 226 A N 1.167 123.687 122.820 -0.500 0.000 1.898 226 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 226 A C 2.156 179.526 177.584 -0.356 0.000 1.181 226 A CA 1.272 53.060 52.037 -0.414 0.000 0.620 226 A CB -0.405 18.495 19.000 -0.166 0.000 0.819 226 A HN 0.175 nan 8.150 nan 0.000 0.442 227 R N -0.991 119.305 120.500 -0.340 0.000 2.120 227 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 227 R C 2.453 178.632 176.300 -0.201 0.000 1.123 227 R CA 1.060 57.011 56.100 -0.248 0.000 0.975 227 R CB -0.288 29.875 30.300 -0.227 0.000 0.866 227 R HN 0.432 nan 8.270 nan 0.000 0.446 228 R N 0.274 120.613 120.500 -0.269 0.000 2.083 228 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 228 R C 2.054 178.291 176.300 -0.105 0.000 1.137 228 R CA 1.813 57.784 56.100 -0.214 0.000 0.951 228 R CB -0.393 29.736 30.300 -0.285 0.000 0.851 228 R HN 0.379 nan 8.270 nan 0.000 0.434 229 Y N 0.524 120.761 120.300 -0.106 0.000 2.165 229 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 229 Y C 2.438 178.280 175.900 -0.097 0.000 1.155 229 Y CA 0.705 58.737 58.100 -0.113 0.000 1.164 229 Y CB -0.260 38.124 38.460 -0.126 0.000 0.978 229 Y HN 0.053 nan 8.280 nan 0.000 0.513 230 L N -0.387 120.876 121.223 0.066 0.000 2.072 230 L HA -0.159 4.180 4.340 -0.000 0.000 0.205 230 L C 2.560 179.420 176.870 -0.017 0.000 1.079 230 L CA 1.044 55.889 54.840 0.008 0.000 0.752 230 L CB -0.535 41.511 42.059 -0.022 0.000 0.906 230 L HN 0.130 nan 8.230 nan 0.000 0.436 231 R N 0.039 120.517 120.500 -0.037 0.000 2.096 231 R HA -0.224 4.116 4.340 -0.000 0.000 0.240 231 R C 2.452 178.739 176.300 -0.023 0.000 1.139 231 R CA 1.832 57.910 56.100 -0.038 0.000 0.952 231 R CB -0.412 29.857 30.300 -0.052 0.000 0.854 231 R HN 0.304 nan 8.270 nan 0.000 0.436 232 R N 0.656 121.148 120.500 -0.013 0.000 2.081 232 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 232 R C 2.151 178.443 176.300 -0.014 0.000 1.131 232 R CA 1.613 57.709 56.100 -0.008 0.000 0.960 232 R CB -0.290 30.014 30.300 0.006 0.000 0.856 232 R HN 0.224 nan 8.270 nan 0.000 0.436 233 A N 0.659 123.471 122.820 -0.015 0.000 1.940 233 A HA -0.095 4.224 4.320 -0.000 0.000 0.219 233 A C 2.304 179.876 177.584 -0.020 0.000 1.176 233 A CA 1.706 53.727 52.037 -0.026 0.000 0.631 233 A CB -0.666 18.316 19.000 -0.030 0.000 0.814 233 A HN 0.571 nan 8.150 nan 0.000 0.446 234 A N -0.704 122.106 122.820 -0.017 0.000 2.067 234 A HA 0.092 4.411 4.320 -0.000 0.000 0.217 234 A C 1.095 178.671 177.584 -0.013 0.000 1.156 234 A CA 0.708 52.736 52.037 -0.015 0.000 0.683 234 A CB -0.224 18.765 19.000 -0.019 0.000 0.808 234 A HN 0.617 nan 8.150 nan 0.000 0.455 235 E N 0.770 120.962 120.200 -0.013 0.000 2.289 235 E HA 0.237 4.587 4.350 -0.000 0.000 0.278 235 E C -0.242 176.355 176.600 -0.004 0.000 1.032 235 E CA -0.511 55.883 56.400 -0.009 0.000 0.854 235 E CB 0.430 30.124 29.700 -0.010 0.000 1.046 235 E HN 0.262 nan 8.360 nan 0.000 0.409 236 K N 5.164 125.564 120.400 -0.000 0.000 2.379 236 K HA 0.164 4.484 4.320 -0.000 0.000 0.284 236 K C -2.245 174.361 176.600 0.010 0.000 1.044 236 K CA -1.514 54.777 56.287 0.006 0.000 0.974 236 K CB 0.515 33.020 32.500 0.009 0.000 0.962 236 K HN 0.328 nan 8.250 nan 0.000 0.474 237 P HA 0.014 nan 4.420 nan 0.000 0.267 237 P C -0.444 176.871 177.300 0.025 0.000 1.205 237 P CA -0.044 63.067 63.100 0.020 0.000 0.765 237 P CB 1.330 33.046 31.700 0.027 0.000 0.828 238 A N 3.760 126.592 122.820 0.019 0.000 2.066 238 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 238 A C 0.951 178.550 177.584 0.023 0.000 1.157 238 A CA 1.243 53.291 52.037 0.019 0.000 0.670 238 A CB -0.367 18.639 19.000 0.011 0.000 0.804 238 A HN 0.507 nan 8.150 nan 0.000 0.453 239 K N 0.285 120.700 120.400 0.025 0.000 2.507 239 K HA 0.568 4.888 4.320 -0.000 0.000 0.252 239 K C -1.325 175.302 176.600 0.046 0.000 0.943 239 K CA -0.502 55.801 56.287 0.027 0.000 0.808 239 K CB 1.020 33.525 32.500 0.007 0.000 1.142 239 K HN 0.248 nan 8.250 nan 0.000 0.426 240 L N 6.106 127.377 121.223 0.080 0.000 2.331 240 L HA 0.194 4.534 4.340 -0.000 0.000 0.278 240 L C 1.289 178.223 176.870 0.108 0.000 1.106 240 L CA -0.355 54.572 54.840 0.145 0.000 0.824 240 L CB 0.798 43.037 42.059 0.300 0.000 1.142 240 L HN 0.704 nan 8.230 nan 0.000 0.443 241 L N 2.738 124.033 121.223 0.121 0.000 2.362 241 L HA -0.218 4.122 4.340 -0.000 0.000 0.219 241 L C 2.160 179.083 176.870 0.088 0.000 1.134 241 L CA 1.003 55.890 54.840 0.078 0.000 0.807 241 L CB -0.513 41.594 42.059 0.079 0.000 0.927 241 L HN 0.732 nan 8.230 nan 0.000 0.447 242 Y N 0.267 120.593 120.300 0.043 0.000 2.242 242 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 242 Y C 2.084 178.005 175.900 0.035 0.000 1.137 242 Y CA 0.905 59.035 58.100 0.051 0.000 1.181 242 Y CB -0.627 37.870 38.460 0.060 0.000 0.989 242 Y HN 0.114 nan 8.280 nan 0.000 0.527 243 E N 0.864 120.459 120.200 -1.008 0.000 2.301 243 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 243 E C 0.480 176.857 176.600 -0.373 0.000 1.017 243 E CA 1.280 57.179 56.400 -0.834 0.000 0.831 243 E CB -0.115 29.304 29.700 -0.468 0.000 0.742 243 E HN 0.696 nan 8.360 nan 0.000 0.491 244 E N -0.337 119.728 120.200 -0.224 0.000 3.626 244 E HA 0.433 4.782 4.350 -0.000 0.000 0.245 244 E C -1.074 175.472 176.600 -0.090 0.000 1.236 244 E CA -0.370 55.951 56.400 -0.132 0.000 1.072 244 E CB 0.494 30.131 29.700 -0.106 0.000 1.309 244 E HN 0.056 nan 8.360 nan 0.000 0.400 245 A N 0.000 122.777 122.820 -0.072 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 245 A CB 0.000 19.015 19.000 0.024 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486