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 1jyi_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 D N 1.046 121.463 120.400 0.029 0.000 2.193 2 D HA 0.514 5.154 4.640 -0.000 0.000 0.249 2 D C -0.453 175.881 176.300 0.057 0.000 1.034 2 D CA 0.183 54.202 54.000 0.032 0.000 0.902 2 D CB 1.481 42.284 40.800 0.004 0.000 1.182 2 D HN 0.390 nan 8.370 nan 0.000 0.436 3 T N 2.025 116.620 114.554 0.070 0.000 2.780 3 T HA 0.348 4.698 4.350 -0.000 0.000 0.294 3 T C 0.236 174.989 174.700 0.089 0.000 0.949 3 T CA -0.368 61.786 62.100 0.090 0.000 1.074 3 T CB 0.434 69.361 68.868 0.099 0.000 0.910 3 T HN 0.151 nan 8.240 nan 0.000 0.501 4 I N 3.723 124.360 120.570 0.113 0.000 2.498 4 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 4 I C -0.568 175.636 176.117 0.145 0.000 1.032 4 I CA -0.894 60.465 61.300 0.098 0.000 1.073 4 I CB 2.035 40.031 38.000 -0.006 0.000 1.251 4 I HN 0.302 nan 8.210 nan 0.000 0.426 5 V N 5.046 125.028 119.914 0.113 0.000 2.447 5 V HA 0.808 4.928 4.120 -0.000 0.000 0.292 5 V C -0.057 176.101 176.094 0.107 0.000 1.021 5 V CA -0.392 61.982 62.300 0.124 0.000 0.850 5 V CB 1.634 33.517 31.823 0.100 0.000 1.005 5 V HN 0.916 nan 8.190 nan 0.000 0.426 6 A N 4.274 127.182 122.820 0.146 0.000 2.515 6 A HA 0.948 5.268 4.320 -0.000 0.000 0.296 6 A C -1.357 176.335 177.584 0.179 0.000 1.094 6 A CA -0.663 51.456 52.037 0.136 0.000 0.718 6 A CB 2.363 21.417 19.000 0.090 0.000 1.307 6 A HN 0.593 nan 8.150 nan 0.000 0.408 7 V N 2.304 122.347 119.914 0.215 0.000 2.349 7 V HA 0.335 4.455 4.120 -0.000 0.000 0.284 7 V C -0.311 175.863 176.094 0.134 0.000 1.014 7 V CA -0.383 62.035 62.300 0.197 0.000 0.826 7 V CB 1.064 33.055 31.823 0.280 0.000 1.009 7 V HN 0.983 nan 8.190 nan 0.000 0.431 8 E N 5.259 125.495 120.200 0.059 0.000 2.231 8 E HA 0.617 4.967 4.350 -0.000 0.000 0.277 8 E C -1.186 175.351 176.600 -0.105 0.000 0.999 8 E CA -0.920 55.478 56.400 -0.003 0.000 0.827 8 E CB 1.798 31.505 29.700 0.012 0.000 1.101 8 E HN 0.350 nan 8.360 nan 0.000 0.393 9 L N 3.278 124.411 121.223 -0.149 0.000 2.360 9 L HA 0.206 4.546 4.340 -0.000 0.000 0.265 9 L C -0.424 176.457 176.870 0.019 0.000 1.066 9 L CA -0.188 54.470 54.840 -0.304 0.000 0.929 9 L CB 0.616 42.334 42.059 -0.569 0.000 1.306 9 L HN 0.625 nan 8.230 nan 0.000 0.434 10 D N 0.785 121.183 120.400 -0.003 0.000 2.312 10 D HA 0.111 4.751 4.640 -0.000 0.000 0.252 10 D C 1.029 177.474 176.300 0.242 0.000 1.150 10 D CA 0.195 54.204 54.000 0.014 0.000 0.870 10 D CB 1.524 42.088 40.800 -0.394 0.000 1.153 10 D HN 0.587 nan 8.370 nan 0.000 0.457 11 T N 0.961 115.660 114.554 0.241 0.000 3.001 11 T HA 0.061 4.411 4.350 -0.000 0.000 0.251 11 T C 0.393 175.196 174.700 0.173 0.000 1.040 11 T CA -0.088 62.124 62.100 0.185 0.000 0.985 11 T CB 0.050 69.003 68.868 0.142 0.000 1.011 11 T HN 0.343 nan 8.240 nan 0.000 0.509 12 Y N 3.327 123.675 120.300 0.081 0.000 2.350 12 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 12 Y C -2.953 173.013 175.900 0.111 0.000 0.961 12 Y CA -2.804 55.328 58.100 0.052 0.000 1.100 12 Y CB 2.361 40.858 38.460 0.062 0.000 1.179 12 Y HN -0.085 nan 8.280 nan 0.000 0.454 13 P HA 0.237 nan 4.420 nan 0.000 0.288 13 P C -1.571 175.537 177.300 -0.320 0.000 1.363 13 P CA -0.385 62.530 63.100 -0.308 0.000 0.837 13 P CB 0.540 32.038 31.700 -0.337 0.000 0.981 14 N N 1.597 120.265 118.700 -0.053 0.000 2.801 14 N HA 0.098 4.838 4.740 -0.000 0.000 0.235 14 N C 1.271 176.766 175.510 -0.024 0.000 1.069 14 N CA -0.357 52.715 53.050 0.037 0.000 0.946 14 N CB 0.219 38.795 38.487 0.148 0.000 1.212 14 N HN 0.304 nan 8.380 nan 0.000 0.509 15 T N -2.712 111.799 114.554 -0.072 0.000 3.118 15 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 15 T C 0.902 175.575 174.700 -0.045 0.000 1.166 15 T CA 0.790 62.839 62.100 -0.084 0.000 1.073 15 T CB -0.160 68.651 68.868 -0.094 0.000 0.884 15 T HN 0.464 nan 8.240 nan 0.000 0.550 16 D N 2.053 122.445 120.400 -0.013 0.000 2.333 16 D HA 0.000 4.640 4.640 -0.000 0.000 0.208 16 D C 1.341 177.636 176.300 -0.010 0.000 0.984 16 D CA 0.191 54.189 54.000 -0.004 0.000 0.873 16 D CB -0.142 40.668 40.800 0.017 0.000 0.935 16 D HN 0.733 nan 8.370 nan 0.000 0.521 17 I N -3.034 117.530 120.570 -0.010 0.000 2.976 17 I HA 0.555 4.725 4.170 -0.000 0.000 0.328 17 I C 0.725 176.823 176.117 -0.032 0.000 1.396 17 I CA -0.728 60.561 61.300 -0.017 0.000 0.869 17 I CB 0.754 38.753 38.000 -0.002 0.000 2.156 17 I HN -0.069 nan 8.210 nan 0.000 0.595 18 G N 1.560 110.331 108.800 -0.048 0.000 2.233 18 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.270 18 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.270 18 G C -0.308 174.539 174.900 -0.088 0.000 1.011 18 G CA 0.523 45.585 45.100 -0.064 0.000 0.762 18 G HN 0.628 nan 8.290 nan 0.000 0.511 19 D N 0.282 120.615 120.400 -0.111 0.000 2.225 19 D HA 0.560 5.200 4.640 -0.000 0.000 0.249 19 D C -1.822 174.242 176.300 -0.393 0.000 1.052 19 D CA -1.248 52.625 54.000 -0.212 0.000 0.909 19 D CB 1.189 41.922 40.800 -0.112 0.000 1.186 19 D HN 0.089 nan 8.370 nan 0.000 0.431 20 P HA 0.176 nan 4.420 nan 0.000 0.276 20 P C -0.739 176.040 177.300 -0.869 0.000 1.244 20 P CA -0.525 62.060 63.100 -0.858 0.000 0.801 20 P CB 0.652 31.634 31.700 -1.196 0.000 1.006 21 S N 1.666 116.894 115.700 -0.787 0.000 3.965 21 S HA 0.502 4.972 4.470 -0.000 0.000 0.195 21 S C -0.656 173.733 174.600 -0.350 0.000 1.449 21 S CA -0.399 57.524 58.200 -0.462 0.000 0.965 21 S CB -1.331 61.727 63.200 -0.237 0.000 1.459 21 S HN 0.472 nan 8.310 nan 0.000 0.476 22 Y N -3.944 116.292 120.300 -0.108 0.000 2.823 22 Y HA 0.486 5.036 4.550 -0.000 0.000 0.377 22 Y C -3.756 172.192 175.900 0.081 0.000 1.158 22 Y CA -2.609 55.464 58.100 -0.045 0.000 1.269 22 Y CB -0.481 37.964 38.460 -0.026 0.000 1.444 22 Y HN 0.061 nan 8.280 nan 0.000 0.497 23 P HA 0.202 nan 4.420 nan 0.000 0.264 23 P C -0.734 176.973 177.300 0.678 0.000 1.193 23 P CA 0.942 64.266 63.100 0.373 0.000 0.763 23 P CB 0.181 31.871 31.700 -0.016 0.000 0.810 24 H N 2.067 121.434 119.070 0.496 0.000 3.008 24 H HA 0.634 5.190 4.556 -0.000 0.000 0.354 24 H C -0.941 174.610 175.328 0.372 0.000 1.252 24 H CA -1.384 54.952 56.048 0.480 0.000 1.117 24 H CB 1.022 31.019 29.762 0.392 0.000 1.857 24 H HN 0.336 nan 8.280 nan 0.000 0.547 25 I N -0.346 120.332 120.570 0.180 0.000 2.465 25 I HA 0.849 5.019 4.170 -0.000 0.000 0.291 25 I C -0.693 175.447 176.117 0.037 0.000 1.014 25 I CA -0.575 60.693 61.300 -0.053 0.000 1.093 25 I CB 1.981 39.855 38.000 -0.211 0.000 1.267 25 I HN 0.821 nan 8.210 nan 0.000 0.431 26 G N 6.157 114.962 108.800 0.008 0.000 2.725 26 G HA2 0.680 4.640 3.960 -0.000 0.000 0.288 26 G HA3 0.680 4.640 3.960 -0.000 0.000 0.288 26 G C -1.383 173.544 174.900 0.045 0.000 1.399 26 G CA -0.947 44.187 45.100 0.057 0.000 0.859 26 G HN 0.652 nan 8.290 nan 0.000 0.479 27 I N 1.493 122.080 120.570 0.028 0.000 2.339 27 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 27 I C -0.971 175.149 176.117 0.006 0.000 0.994 27 I CA -0.737 60.590 61.300 0.046 0.000 1.191 27 I CB 1.694 39.730 38.000 0.061 0.000 1.343 27 I HN 0.220 nan 8.210 nan 0.000 0.458 28 D N 7.751 128.201 120.400 0.082 0.000 2.193 28 D HA 0.419 5.059 4.640 -0.000 0.000 0.244 28 D C -0.284 176.095 176.300 0.131 0.000 1.064 28 D CA -0.227 53.830 54.000 0.095 0.000 0.845 28 D CB 2.722 43.662 40.800 0.233 0.000 1.148 28 D HN 0.178 nan 8.370 nan 0.000 0.464 29 I N 2.096 122.714 120.570 0.079 0.000 2.502 29 I HA 0.092 4.262 4.170 -0.000 0.000 0.276 29 I C 0.381 176.558 176.117 0.099 0.000 1.057 29 I CA -0.523 60.844 61.300 0.112 0.000 1.163 29 I CB 0.481 38.550 38.000 0.115 0.000 1.288 29 I HN 0.439 nan 8.210 nan 0.000 0.479 30 K N 1.729 122.239 120.400 0.185 0.000 3.117 30 K HA -0.188 4.132 4.320 -0.000 0.000 0.269 30 K C -0.008 176.606 176.600 0.022 0.000 1.098 30 K CA 0.831 57.231 56.287 0.189 0.000 0.785 30 K CB -0.856 31.710 32.500 0.111 0.000 1.242 30 K HN 0.626 nan 8.250 nan 0.000 0.491 31 S N -0.990 114.565 115.700 -0.242 0.000 2.606 31 S HA 0.183 4.653 4.470 -0.000 0.000 0.290 31 S C -0.022 173.858 174.600 -1.201 0.000 1.103 31 S CA -0.364 57.369 58.200 -0.780 0.000 0.870 31 S CB 1.870 64.868 63.200 -0.336 0.000 1.077 31 S HN 0.168 nan 8.310 nan 0.000 0.448 32 V N 4.451 123.457 119.914 -1.513 0.000 3.444 32 V HA 0.239 4.359 4.120 -0.000 0.000 0.271 32 V C 0.893 176.822 176.094 -0.275 0.000 1.188 32 V CA 1.146 62.997 62.300 -0.750 0.000 1.168 32 V CB -0.683 30.933 31.823 -0.345 0.000 0.810 32 V HN 0.655 nan 8.190 nan 0.000 0.500 33 R N 1.336 121.669 120.500 -0.279 0.000 2.408 33 R HA 0.299 4.639 4.340 -0.000 0.000 0.308 33 R C 0.489 176.722 176.300 -0.113 0.000 1.210 33 R CA -0.098 55.918 56.100 -0.141 0.000 1.115 33 R CB 0.529 30.751 30.300 -0.130 0.000 1.127 33 R HN 0.356 nan 8.270 nan 0.000 0.523 34 S N 2.502 118.169 115.700 -0.056 0.000 2.599 34 S HA -0.075 4.394 4.470 -0.000 0.000 0.303 34 S C 1.240 175.771 174.600 -0.114 0.000 1.267 34 S CA 0.084 58.254 58.200 -0.051 0.000 1.055 34 S CB 0.596 63.814 63.200 0.030 0.000 0.790 34 S HN 0.454 nan 8.310 nan 0.000 0.500 35 K N 1.243 121.510 120.400 -0.221 0.000 2.167 35 K HA 0.115 4.435 4.320 -0.000 0.000 0.203 35 K C 0.531 176.921 176.600 -0.350 0.000 1.052 35 K CA 0.899 56.962 56.287 -0.374 0.000 0.956 35 K CB -0.005 32.013 32.500 -0.804 0.000 0.735 35 K HN 0.505 nan 8.250 nan 0.000 0.451 36 K N 0.490 120.729 120.400 -0.267 0.000 2.523 36 K HA 0.188 4.508 4.320 -0.000 0.000 0.257 36 K C -1.152 175.451 176.600 0.005 0.000 0.932 36 K CA -0.353 55.872 56.287 -0.103 0.000 0.812 36 K CB 1.748 34.200 32.500 -0.080 0.000 1.326 36 K HN 0.032 nan 8.250 nan 0.000 0.433 37 T N -0.361 114.238 114.554 0.074 0.000 2.864 37 T HA 0.938 5.288 4.350 -0.000 0.000 0.289 37 T C -1.094 173.713 174.700 0.178 0.000 1.082 37 T CA -0.816 61.381 62.100 0.162 0.000 1.009 37 T CB 1.762 70.774 68.868 0.240 0.000 1.234 37 T HN 0.723 nan 8.240 nan 0.000 0.526 38 A N 0.887 123.855 122.820 0.246 0.000 2.513 38 A HA 0.667 4.987 4.320 -0.000 0.000 0.296 38 A C -0.568 177.195 177.584 0.297 0.000 1.052 38 A CA -0.959 51.208 52.037 0.217 0.000 0.714 38 A CB 1.302 20.389 19.000 0.145 0.000 1.279 38 A HN 1.035 nan 8.150 nan 0.000 0.397 39 K N 1.137 121.651 120.400 0.190 0.000 2.484 39 K HA 0.160 4.480 4.320 -0.000 0.000 0.280 39 K C -0.918 175.805 176.600 0.206 0.000 1.013 39 K CA 0.436 56.734 56.287 0.018 0.000 1.029 39 K CB 0.349 32.604 32.500 -0.408 0.000 0.902 39 K HN 0.660 nan 8.250 nan 0.000 0.481 40 W N 5.940 127.277 121.300 0.063 0.000 2.554 40 W HA 0.299 4.959 4.660 -0.000 0.000 0.324 40 W C -1.032 175.542 176.519 0.092 0.000 1.018 40 W CA -1.163 56.242 57.345 0.100 0.000 1.243 40 W CB 0.709 30.255 29.460 0.142 0.000 1.345 40 W HN 0.486 nan 8.180 nan 0.000 0.441 41 N N 6.859 125.592 118.700 0.055 0.000 2.819 41 N HA -0.005 4.735 4.740 -0.000 0.000 0.284 41 N C 0.237 175.527 175.510 -0.366 0.000 1.196 41 N CA 0.144 53.110 53.050 -0.139 0.000 1.114 41 N CB 0.169 38.647 38.487 -0.015 0.000 1.437 41 N HN 0.435 nan 8.380 nan 0.000 0.518 42 M N 1.601 120.701 119.600 -0.833 0.000 2.268 42 M HA -0.002 4.478 4.480 -0.000 0.000 0.349 42 M C -0.271 175.722 176.300 -0.512 0.000 1.485 42 M CA 0.465 55.200 55.300 -0.942 0.000 1.094 42 M CB 0.092 31.858 32.600 -1.390 0.000 1.843 42 M HN 0.248 nan 8.290 nan 0.000 0.460 43 Q N 4.206 123.613 119.800 -0.655 0.000 2.390 43 Q HA 0.189 4.529 4.340 -0.000 0.000 0.249 43 Q C -0.284 175.528 176.000 -0.312 0.000 0.996 43 Q CA -0.392 55.042 55.803 -0.614 0.000 0.899 43 Q CB 0.702 28.845 28.738 -0.992 0.000 1.216 43 Q HN 0.572 nan 8.270 nan 0.000 0.465 44 N N 1.460 120.058 118.700 -0.169 0.000 2.440 44 N HA -0.015 4.725 4.740 -0.000 0.000 0.265 44 N C 0.694 176.194 175.510 -0.016 0.000 1.239 44 N CA 1.608 54.627 53.050 -0.050 0.000 0.909 44 N CB 0.675 39.135 38.487 -0.045 0.000 1.066 44 N HN 0.910 nan 8.380 nan 0.000 0.474 45 G N 2.498 111.329 108.800 0.053 0.000 2.175 45 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 45 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 45 G C -0.299 174.642 174.900 0.068 0.000 0.982 45 G CA 0.039 45.175 45.100 0.059 0.000 0.641 45 G HN 0.596 nan 8.290 nan 0.000 0.527 46 K N 0.535 120.987 120.400 0.087 0.000 2.156 46 K HA 0.672 4.992 4.320 -0.000 0.000 0.254 46 K C 0.265 176.996 176.600 0.218 0.000 0.950 46 K CA -0.906 55.453 56.287 0.121 0.000 0.849 46 K CB 2.308 34.838 32.500 0.051 0.000 1.100 46 K HN 0.108 nan 8.250 nan 0.000 0.434 47 V N 2.093 122.066 119.914 0.098 0.000 2.479 47 V HA 0.255 4.375 4.120 -0.000 0.000 0.281 47 V C 0.933 176.876 176.094 -0.252 0.000 1.031 47 V CA 0.039 62.295 62.300 -0.074 0.000 1.038 47 V CB 0.720 32.514 31.823 -0.050 0.000 0.981 47 V HN 0.873 nan 8.190 nan 0.000 0.478 48 G N 3.638 111.879 108.800 -0.931 0.000 2.597 48 G HA2 0.708 4.668 3.960 -0.000 0.000 0.317 48 G HA3 0.708 4.668 3.960 -0.000 0.000 0.317 48 G C -0.693 173.527 174.900 -1.133 0.000 1.230 48 G CA -0.450 43.803 45.100 -1.411 0.000 0.996 48 G HN 0.582 nan 8.290 nan 0.000 0.490 49 T N -0.478 113.693 114.554 -0.639 0.000 2.900 49 T HA 0.679 5.029 4.350 -0.000 0.000 0.295 49 T C -0.621 173.884 174.700 -0.324 0.000 1.044 49 T CA -0.112 61.754 62.100 -0.390 0.000 0.995 49 T CB 1.800 70.487 68.868 -0.302 0.000 1.072 49 T HN 1.038 nan 8.240 nan 0.000 0.473 50 A N 2.605 125.068 122.820 -0.594 0.000 2.353 50 A HA 0.690 5.010 4.320 -0.000 0.000 0.299 50 A C -1.099 176.100 177.584 -0.640 0.000 1.089 50 A CA -0.692 50.944 52.037 -0.668 0.000 0.736 50 A CB 0.810 19.134 19.000 -1.127 0.000 1.195 50 A HN 0.869 nan 8.150 nan 0.000 0.447 51 H N 2.198 121.138 119.070 -0.218 0.000 2.511 51 H HA 0.537 5.093 4.556 -0.000 0.000 0.328 51 H C -1.209 174.080 175.328 -0.066 0.000 1.044 51 H CA -0.182 55.796 56.048 -0.117 0.000 1.212 51 H CB 1.564 31.277 29.762 -0.082 0.000 1.428 51 H HN 0.494 nan 8.280 nan 0.000 0.483 52 I N 5.049 125.670 120.570 0.085 0.000 2.465 52 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 52 I C 0.257 176.432 176.117 0.096 0.000 1.014 52 I CA -0.486 60.882 61.300 0.113 0.000 1.093 52 I CB 1.685 39.775 38.000 0.150 0.000 1.267 52 I HN 0.427 nan 8.210 nan 0.000 0.431 53 I N 2.780 123.374 120.570 0.040 0.000 2.969 53 I HA 0.743 4.913 4.170 -0.000 0.000 0.307 53 I C -1.715 174.317 176.117 -0.142 0.000 1.149 53 I CA -1.095 60.148 61.300 -0.095 0.000 1.008 53 I CB 2.648 40.596 38.000 -0.086 0.000 1.232 53 I HN 0.613 nan 8.210 nan 0.000 0.435 54 Y N 3.243 123.240 120.300 -0.505 0.000 2.521 54 Y HA 0.494 5.044 4.550 -0.000 0.000 0.326 54 Y C -2.113 173.554 175.900 -0.388 0.000 1.176 54 Y CA -0.737 57.084 58.100 -0.466 0.000 1.079 54 Y CB 1.695 39.748 38.460 -0.678 0.000 1.341 54 Y HN 0.981 nan 8.280 nan 0.000 0.456 55 N N 0.590 118.614 118.700 -1.126 0.000 2.331 55 N HA 0.348 5.088 4.740 -0.000 0.000 0.280 55 N C -0.558 174.442 175.510 -0.850 0.000 1.155 55 N CA -0.210 52.403 53.050 -0.730 0.000 0.822 55 N CB 1.866 40.127 38.487 -0.376 0.000 1.619 55 N HN 0.492 nan 8.380 nan 0.000 0.476 56 S N 0.142 115.594 115.700 -0.412 0.000 2.481 56 S HA -0.069 4.400 4.470 -0.000 0.000 0.231 56 S C 1.348 175.842 174.600 -0.176 0.000 0.996 56 S CA 0.734 58.806 58.200 -0.214 0.000 0.942 56 S CB -0.442 62.745 63.200 -0.021 0.000 0.768 56 S HN 0.375 nan 8.310 nan 0.000 0.520 57 V N 2.521 122.323 119.914 -0.186 0.000 2.358 57 V HA -0.098 4.022 4.120 -0.000 0.000 0.246 57 V C 1.981 177.989 176.094 -0.142 0.000 1.047 57 V CA 1.979 64.199 62.300 -0.134 0.000 1.035 57 V CB -0.520 31.233 31.823 -0.118 0.000 0.658 57 V HN 0.490 nan 8.190 nan 0.000 0.452 58 D N -0.834 119.448 120.400 -0.197 0.000 2.366 58 D HA 0.067 4.707 4.640 -0.000 0.000 0.205 58 D C 0.807 177.005 176.300 -0.171 0.000 1.022 58 D CA 0.078 53.978 54.000 -0.166 0.000 0.868 58 D CB 0.046 40.747 40.800 -0.165 0.000 0.953 58 D HN 0.401 nan 8.370 nan 0.000 0.514 59 K N 0.697 120.937 120.400 -0.266 0.000 3.077 59 K HA -0.229 4.090 4.320 -0.000 0.000 0.264 59 K C 0.254 176.856 176.600 0.003 0.000 1.008 59 K CA 0.366 56.571 56.287 -0.136 0.000 0.740 59 K CB -1.362 31.128 32.500 -0.017 0.000 1.273 59 K HN 0.188 nan 8.250 nan 0.000 0.477 60 R N 1.338 121.769 120.500 -0.116 0.000 2.439 60 R HA 0.343 4.683 4.340 -0.000 0.000 0.310 60 R C -1.249 175.155 176.300 0.174 0.000 0.955 60 R CA -0.863 55.258 56.100 0.035 0.000 0.853 60 R CB 0.997 31.274 30.300 -0.039 0.000 1.171 60 R HN 0.120 nan 8.270 nan 0.000 0.449 61 L N 3.253 124.670 121.223 0.323 0.000 2.257 61 L HA 0.429 4.769 4.340 -0.000 0.000 0.290 61 L C -1.122 175.873 176.870 0.208 0.000 1.044 61 L CA 0.396 55.438 54.840 0.337 0.000 0.810 61 L CB 1.601 43.856 42.059 0.326 0.000 1.193 61 L HN 0.556 nan 8.230 nan 0.000 0.425 62 S N 3.222 119.008 115.700 0.143 0.000 2.566 62 S HA 0.981 5.451 4.470 -0.000 0.000 0.298 62 S C -0.836 173.823 174.600 0.099 0.000 1.083 62 S CA -0.317 57.945 58.200 0.104 0.000 0.978 62 S CB 1.867 65.097 63.200 0.051 0.000 1.073 62 S HN 0.924 nan 8.310 nan 0.000 0.491 63 A N 1.089 123.958 122.820 0.082 0.000 2.572 63 A HA 0.868 5.188 4.320 -0.000 0.000 0.295 63 A C -1.276 176.324 177.584 0.026 0.000 1.072 63 A CA -0.837 51.238 52.037 0.063 0.000 0.691 63 A CB 1.425 20.470 19.000 0.073 0.000 1.291 63 A HN 1.414 nan 8.150 nan 0.000 0.404 64 V N -0.682 119.237 119.914 0.009 0.000 2.655 64 V HA 0.732 4.852 4.120 -0.000 0.000 0.301 64 V C -0.874 175.186 176.094 -0.056 0.000 1.082 64 V CA -0.676 61.621 62.300 -0.005 0.000 0.899 64 V CB 0.670 32.513 31.823 0.033 0.000 1.014 64 V HN 0.849 nan 8.190 nan 0.000 0.429 65 V N 3.889 123.726 119.914 -0.129 0.000 2.612 65 V HA 0.954 5.074 4.120 -0.000 0.000 0.301 65 V C 0.443 176.512 176.094 -0.043 0.000 1.046 65 V CA 0.411 62.601 62.300 -0.183 0.000 0.946 65 V CB 1.735 33.280 31.823 -0.463 0.000 1.003 65 V HN 1.410 nan 8.190 nan 0.000 0.459 66 S N 2.948 118.611 115.700 -0.063 0.000 2.547 66 S HA 0.728 5.198 4.470 -0.000 0.000 0.270 66 S C -1.783 172.751 174.600 -0.109 0.000 1.150 66 S CA -0.714 57.501 58.200 0.025 0.000 0.850 66 S CB 1.430 64.664 63.200 0.057 0.000 1.118 66 S HN 0.442 nan 8.310 nan 0.000 0.461 67 Y N 0.819 121.179 120.300 0.099 0.000 2.468 67 Y HA 0.589 5.139 4.550 -0.000 0.000 0.342 67 Y C -2.376 173.543 175.900 0.031 0.000 1.021 67 Y CA -2.166 55.962 58.100 0.047 0.000 1.079 67 Y CB 1.593 40.098 38.460 0.074 0.000 1.226 67 Y HN 0.507 nan 8.280 nan 0.000 0.460 68 P HA -0.080 nan 4.420 nan 0.000 0.261 68 P C -0.976 176.382 177.300 0.097 0.000 1.173 68 P CA 0.596 63.755 63.100 0.098 0.000 0.760 68 P CB 0.091 31.835 31.700 0.073 0.000 0.783 69 N N 0.863 119.606 118.700 0.072 0.000 2.614 69 N HA -0.019 4.721 4.740 -0.000 0.000 0.276 69 N C -0.542 175.009 175.510 0.068 0.000 1.119 69 N CA 0.424 53.508 53.050 0.057 0.000 0.742 69 N CB -0.962 37.549 38.487 0.040 0.000 0.900 69 N HN 0.649 nan 8.380 nan 0.000 0.549 70 A N 0.731 123.603 122.820 0.086 0.000 2.569 70 A HA 0.440 4.760 4.320 -0.000 0.000 0.292 70 A C -1.338 176.313 177.584 0.111 0.000 1.032 70 A CA -0.930 51.166 52.037 0.097 0.000 0.669 70 A CB 0.850 19.930 19.000 0.134 0.000 1.290 70 A HN 0.237 nan 8.150 nan 0.000 0.422 71 D N 0.752 121.214 120.400 0.104 0.000 2.363 71 D HA 0.497 5.137 4.640 -0.000 0.000 0.240 71 D C 0.169 176.558 176.300 0.148 0.000 1.236 71 D CA 0.981 55.043 54.000 0.103 0.000 0.927 71 D CB 0.549 41.398 40.800 0.083 0.000 1.150 71 D HN 0.417 nan 8.370 nan 0.000 0.458 72 S N 0.114 115.887 115.700 0.122 0.000 2.519 72 S HA 0.652 5.122 4.470 -0.000 0.000 0.309 72 S C -0.440 174.231 174.600 0.118 0.000 1.100 72 S CA -0.919 57.358 58.200 0.129 0.000 1.059 72 S CB 1.715 64.966 63.200 0.084 0.000 1.008 72 S HN 0.552 nan 8.310 nan 0.000 0.478 73 A N 2.815 125.722 122.820 0.145 0.000 2.407 73 A HA 0.657 4.977 4.320 -0.000 0.000 0.248 73 A C 0.207 177.824 177.584 0.054 0.000 1.082 73 A CA -0.096 52.013 52.037 0.119 0.000 0.785 73 A CB 0.150 19.238 19.000 0.148 0.000 1.020 73 A HN 0.652 nan 8.150 nan 0.000 0.489 74 T N 0.852 115.441 114.554 0.059 0.000 2.952 74 T HA 0.546 4.896 4.350 -0.000 0.000 0.305 74 T C -1.343 173.393 174.700 0.060 0.000 1.064 74 T CA -0.346 61.782 62.100 0.046 0.000 1.008 74 T CB 1.485 70.379 68.868 0.042 0.000 1.078 74 T HN 1.183 nan 8.240 nan 0.000 0.459 75 V N 2.443 122.394 119.914 0.061 0.000 2.777 75 V HA 0.807 4.927 4.120 -0.000 0.000 0.306 75 V C -1.280 174.874 176.094 0.100 0.000 1.112 75 V CA -0.184 62.166 62.300 0.082 0.000 0.917 75 V CB 2.251 34.122 31.823 0.081 0.000 1.018 75 V HN 0.967 nan 8.190 nan 0.000 0.426 76 S N 4.937 120.712 115.700 0.125 0.000 2.627 76 S HA 0.896 5.366 4.470 -0.000 0.000 0.283 76 S C -1.896 172.857 174.600 0.256 0.000 1.127 76 S CA -0.542 57.751 58.200 0.155 0.000 0.863 76 S CB 2.091 65.353 63.200 0.102 0.000 1.121 76 S HN 0.946 nan 8.310 nan 0.000 0.479 77 Y N 0.839 121.183 120.300 0.075 0.000 2.474 77 Y HA 0.265 4.815 4.550 -0.000 0.000 0.326 77 Y C -1.996 173.955 175.900 0.084 0.000 1.160 77 Y CA -0.861 57.283 58.100 0.074 0.000 1.056 77 Y CB 1.223 39.731 38.460 0.081 0.000 1.330 77 Y HN 0.622 nan 8.280 nan 0.000 0.447 78 D N 4.941 125.084 120.400 -0.427 0.000 2.295 78 D HA 0.448 5.088 4.640 -0.000 0.000 0.248 78 D C -1.037 174.998 176.300 -0.443 0.000 1.154 78 D CA 0.340 54.149 54.000 -0.317 0.000 0.857 78 D CB 2.024 42.681 40.800 -0.238 0.000 1.117 78 D HN 0.363 nan 8.370 nan 0.000 0.468 79 V N 2.233 122.070 119.914 -0.128 0.000 3.048 79 V HA 0.186 4.306 4.120 -0.000 0.000 0.303 79 V C -1.717 174.421 176.094 0.073 0.000 1.214 79 V CA -0.847 61.424 62.300 -0.049 0.000 0.984 79 V CB 2.683 34.538 31.823 0.054 0.000 1.054 79 V HN 0.365 nan 8.190 nan 0.000 0.430 80 D N 5.029 125.440 120.400 0.019 0.000 2.467 80 D HA 0.310 4.950 4.640 -0.000 0.000 0.220 80 D C 1.162 177.435 176.300 -0.044 0.000 1.103 80 D CA -0.173 53.836 54.000 0.016 0.000 0.886 80 D CB 1.318 42.089 40.800 -0.048 0.000 1.025 80 D HN 0.621 nan 8.370 nan 0.000 0.514 81 L N 2.597 123.799 121.223 -0.034 0.000 2.349 81 L HA -0.168 4.171 4.340 -0.000 0.000 0.220 81 L C 1.294 177.969 176.870 -0.326 0.000 1.130 81 L CA 0.755 55.514 54.840 -0.136 0.000 0.791 81 L CB -0.094 41.855 42.059 -0.183 0.000 0.918 81 L HN 0.284 nan 8.230 nan 0.000 0.444 82 D N 0.040 120.131 120.400 -0.515 0.000 2.144 82 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 82 D C 1.543 177.466 176.300 -0.628 0.000 0.984 82 D CA 0.977 54.337 54.000 -1.066 0.000 0.834 82 D CB -0.131 40.163 40.800 -0.842 0.000 0.955 82 D HN 0.278 nan 8.370 nan 0.000 0.465 83 N N -0.041 118.476 118.700 -0.306 0.000 2.383 83 N HA 0.014 4.754 4.740 -0.000 0.000 0.192 83 N C 0.761 176.231 175.510 -0.067 0.000 1.141 83 N CA 0.192 53.151 53.050 -0.150 0.000 0.851 83 N CB 1.196 39.627 38.487 -0.093 0.000 0.976 83 N HN 0.176 nan 8.380 nan 0.000 0.465 84 V N -0.918 118.956 119.914 -0.066 0.000 3.159 84 V HA 0.265 4.385 4.120 -0.000 0.000 0.234 84 V C 0.722 176.862 176.094 0.077 0.000 1.313 84 V CA 0.303 62.614 62.300 0.018 0.000 1.271 84 V CB 0.495 32.335 31.823 0.028 0.000 1.053 84 V HN -0.032 nan 8.190 nan 0.000 0.476 85 L N 1.992 123.282 121.223 0.112 0.000 2.313 85 L HA 0.554 4.894 4.340 -0.000 0.000 0.268 85 L C -2.493 174.664 176.870 0.478 0.000 1.010 85 L CA -1.891 53.096 54.840 0.245 0.000 0.814 85 L CB 1.920 44.130 42.059 0.252 0.000 1.304 85 L HN 0.052 nan 8.230 nan 0.000 0.441 86 P HA 0.071 nan 4.420 nan 0.000 0.276 86 P C -0.279 177.180 177.300 0.265 0.000 1.244 86 P CA -0.460 62.870 63.100 0.384 0.000 0.801 86 P CB 0.748 32.578 31.700 0.215 0.000 1.006 87 E N 0.519 120.552 120.200 -0.279 0.000 2.268 87 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 87 E C -0.472 175.796 176.600 -0.554 0.000 0.995 87 E CA 0.675 56.384 56.400 -1.152 0.000 0.836 87 E CB -0.162 28.626 29.700 -1.521 0.000 0.763 87 E HN 0.388 nan 8.360 nan 0.000 0.491 88 W N 1.252 122.456 121.300 -0.161 0.000 2.475 88 W HA 0.423 5.083 4.660 -0.000 0.000 0.317 88 W C -0.311 176.190 176.519 -0.031 0.000 1.046 88 W CA -0.759 56.532 57.345 -0.091 0.000 1.215 88 W CB 1.808 31.184 29.460 -0.140 0.000 1.335 88 W HN -0.051 nan 8.180 nan 0.000 0.471 89 V N 0.681 120.714 119.914 0.199 0.000 3.105 89 V HA 0.693 4.813 4.120 -0.000 0.000 0.311 89 V C -0.830 175.319 176.094 0.092 0.000 1.287 89 V CA -1.702 60.669 62.300 0.118 0.000 1.066 89 V CB 2.235 34.096 31.823 0.064 0.000 1.105 89 V HN 0.512 nan 8.190 nan 0.000 0.462 90 R N -0.084 120.423 120.500 0.012 0.000 2.807 90 R HA 0.844 5.184 4.340 -0.000 0.000 0.276 90 R C -1.175 175.020 176.300 -0.175 0.000 0.979 90 R CA -0.464 55.620 56.100 -0.026 0.000 0.928 90 R CB 2.302 32.588 30.300 -0.024 0.000 1.191 90 R HN 1.050 nan 8.270 nan 0.000 0.471 91 V N -1.258 118.539 119.914 -0.195 0.000 2.919 91 V HA 1.041 5.161 4.120 -0.000 0.000 0.316 91 V C -0.038 175.869 176.094 -0.311 0.000 1.077 91 V CA -0.346 61.713 62.300 -0.402 0.000 0.977 91 V CB 1.764 33.323 31.823 -0.439 0.000 1.039 91 V HN 0.942 nan 8.190 nan 0.000 0.441 92 G N 1.274 109.654 108.800 -0.699 0.000 2.340 92 G HA2 0.506 4.466 3.960 -0.000 0.000 0.299 92 G HA3 0.506 4.466 3.960 -0.000 0.000 0.299 92 G C -2.053 172.389 174.900 -0.764 0.000 1.291 92 G CA -0.924 43.849 45.100 -0.545 0.000 0.841 92 G HN 0.937 nan 8.290 nan 0.000 0.500 93 L N 0.680 121.623 121.223 -0.466 0.000 2.346 93 L HA 0.764 5.104 4.340 -0.000 0.000 0.276 93 L C 0.232 177.125 176.870 0.039 0.000 1.006 93 L CA -0.823 53.831 54.840 -0.311 0.000 0.817 93 L CB 2.000 43.627 42.059 -0.721 0.000 1.272 93 L HN 0.584 nan 8.230 nan 0.000 0.421 94 S N 1.572 117.274 115.700 0.004 0.000 2.677 94 S HA 0.984 5.454 4.470 -0.000 0.000 0.304 94 S C -1.025 173.480 174.600 -0.158 0.000 1.108 94 S CA -0.091 58.020 58.200 -0.150 0.000 0.944 94 S CB 2.043 64.988 63.200 -0.425 0.000 1.127 94 S HN 0.829 nan 8.310 nan 0.000 0.511 95 A N 1.175 123.905 122.820 -0.150 0.000 2.569 95 A HA 0.720 5.040 4.320 -0.000 0.000 0.292 95 A C -0.899 176.635 177.584 -0.085 0.000 1.032 95 A CA -0.228 51.748 52.037 -0.102 0.000 0.669 95 A CB 0.620 19.569 19.000 -0.085 0.000 1.290 95 A HN 1.781 nan 8.150 nan 0.000 0.422 96 S N -0.688 114.982 115.700 -0.050 0.000 2.611 96 S HA 0.928 5.398 4.470 -0.000 0.000 0.268 96 S C -0.517 174.074 174.600 -0.015 0.000 1.156 96 S CA 0.071 58.246 58.200 -0.041 0.000 0.817 96 S CB 1.368 64.538 63.200 -0.050 0.000 1.122 96 S HN 2.353 nan 8.310 nan 0.000 0.466 97 T N -2.046 112.495 114.554 -0.022 0.000 2.883 97 T HA 0.929 5.279 4.350 -0.000 0.000 0.296 97 T C 0.357 175.032 174.700 -0.041 0.000 1.117 97 T CA -0.215 61.875 62.100 -0.017 0.000 1.006 97 T CB 1.307 70.170 68.868 -0.008 0.000 1.191 97 T HN 1.415 nan 8.240 nan 0.000 0.508 98 G N -0.072 108.688 108.800 -0.066 0.000 3.420 98 G HA2 0.443 4.403 3.960 -0.000 0.000 0.183 98 G HA3 0.443 4.403 3.960 -0.000 0.000 0.183 98 G C 0.432 175.236 174.900 -0.160 0.000 1.315 98 G CA -0.010 45.027 45.100 -0.105 0.000 0.958 98 G HN 0.758 nan 8.290 nan 0.000 0.745 99 L N -0.240 120.818 121.223 -0.274 0.000 2.046 99 L HA 0.319 4.659 4.340 -0.000 0.000 0.208 99 L C 0.352 176.924 176.870 -0.497 0.000 1.077 99 L CA 0.970 55.545 54.840 -0.442 0.000 0.747 99 L CB -0.714 40.953 42.059 -0.653 0.000 0.896 99 L HN 0.308 nan 8.230 nan 0.000 0.432 100 Y N 0.946 121.172 120.300 -0.125 0.000 2.419 100 Y HA 0.521 5.070 4.550 -0.000 0.000 0.328 100 Y C 0.414 176.280 175.900 -0.056 0.000 1.162 100 Y CA -1.247 56.813 58.100 -0.067 0.000 1.174 100 Y CB 0.801 39.222 38.460 -0.065 0.000 1.228 100 Y HN 0.012 nan 8.280 nan 0.000 0.473 101 K N 0.994 121.485 120.400 0.151 0.000 2.378 101 K HA 0.786 5.106 4.320 -0.000 0.000 0.244 101 K C -1.296 175.358 176.600 0.090 0.000 1.039 101 K CA -0.905 55.432 56.287 0.083 0.000 0.863 101 K CB 2.788 35.318 32.500 0.049 0.000 1.326 101 K HN 0.876 nan 8.250 nan 0.000 0.460 102 E N -1.213 119.029 120.200 0.070 0.000 2.417 102 E HA 0.200 4.550 4.350 -0.000 0.000 0.280 102 E C -1.421 175.220 176.600 0.068 0.000 1.112 102 E CA -1.028 55.418 56.400 0.077 0.000 0.863 102 E CB 0.855 30.609 29.700 0.090 0.000 1.346 102 E HN 0.621 nan 8.360 nan 0.000 0.443 103 T N -0.476 114.126 114.554 0.080 0.000 2.771 103 T HA 0.429 4.779 4.350 -0.000 0.000 0.291 103 T C -0.507 174.250 174.700 0.095 0.000 0.954 103 T CA -0.804 61.340 62.100 0.073 0.000 1.045 103 T CB 0.089 69.001 68.868 0.074 0.000 0.917 103 T HN 0.461 nan 8.240 nan 0.000 0.484 104 N N 2.581 121.320 118.700 0.065 0.000 3.301 104 N HA 0.258 4.998 4.740 -0.000 0.000 0.289 104 N C -0.716 174.827 175.510 0.055 0.000 1.343 104 N CA -0.474 52.617 53.050 0.068 0.000 1.136 104 N CB 0.736 39.234 38.487 0.017 0.000 1.402 104 N HN 0.596 nan 8.380 nan 0.000 0.516 105 T N 1.683 116.300 114.554 0.106 0.000 2.780 105 T HA 0.302 4.652 4.350 -0.000 0.000 0.294 105 T C 0.234 175.022 174.700 0.147 0.000 0.949 105 T CA -0.248 61.907 62.100 0.091 0.000 1.074 105 T CB 0.809 69.739 68.868 0.102 0.000 0.910 105 T HN 0.121 nan 8.240 nan 0.000 0.501 106 I N 4.700 125.318 120.570 0.080 0.000 2.354 106 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 106 I C 0.400 176.668 176.117 0.252 0.000 0.989 106 I CA -0.636 60.765 61.300 0.169 0.000 1.188 106 I CB 1.449 39.471 38.000 0.037 0.000 1.342 106 I HN 0.540 nan 8.210 nan 0.000 0.457 107 L N 4.428 125.847 121.223 0.327 0.000 2.463 107 L HA 0.152 4.492 4.340 -0.000 0.000 0.219 107 L C 0.809 177.936 176.870 0.429 0.000 1.088 107 L CA 0.526 55.568 54.840 0.338 0.000 0.849 107 L CB -0.300 41.888 42.059 0.214 0.000 1.012 107 L HN 0.768 nan 8.230 nan 0.000 0.468 108 S N -2.496 113.495 115.700 0.484 0.000 2.567 108 S HA 0.585 5.054 4.470 -0.000 0.000 0.270 108 S C -2.197 172.804 174.600 0.668 0.000 1.152 108 S CA -0.709 57.775 58.200 0.473 0.000 0.835 108 S CB 1.712 65.083 63.200 0.285 0.000 1.115 108 S HN 0.103 nan 8.310 nan 0.000 0.459 109 W N 2.581 124.135 121.300 0.423 0.000 3.775 109 W HA 0.638 5.298 4.660 -0.000 0.000 0.315 109 W C -1.427 175.334 176.519 0.402 0.000 1.169 109 W CA -0.149 57.486 57.345 0.483 0.000 1.266 109 W CB 1.309 31.146 29.460 0.627 0.000 1.269 109 W HN 1.312 nan 8.180 nan 0.000 0.471 110 S N 4.748 120.610 115.700 0.271 0.000 2.570 110 S HA 0.908 5.378 4.470 -0.000 0.000 0.286 110 S C -1.603 172.831 174.600 -0.276 0.000 1.099 110 S CA -0.630 57.474 58.200 -0.159 0.000 0.913 110 S CB 2.785 65.958 63.200 -0.044 0.000 1.085 110 S HN 0.725 nan 8.310 nan 0.000 0.480 111 F N 0.491 119.861 119.950 -0.966 0.000 2.628 111 F HA 0.678 5.204 4.527 -0.000 0.000 0.309 111 F C -1.431 173.973 175.800 -0.659 0.000 1.108 111 F CA -0.021 57.475 58.000 -0.840 0.000 0.971 111 F CB 2.069 40.264 39.000 -1.341 0.000 1.279 111 F HN 0.776 nan 8.300 nan 0.000 0.441 112 T N 3.283 117.215 114.554 -1.036 0.000 2.921 112 T HA 0.555 4.905 4.350 -0.000 0.000 0.297 112 T C -1.398 172.845 174.700 -0.761 0.000 1.013 112 T CA -0.784 60.947 62.100 -0.615 0.000 0.990 112 T CB 1.595 70.325 68.868 -0.230 0.000 1.023 112 T HN 0.610 nan 8.240 nan 0.000 0.447 113 S N 2.298 117.744 115.700 -0.422 0.000 2.536 113 S HA 0.773 5.243 4.470 -0.000 0.000 0.287 113 S C -1.485 173.090 174.600 -0.043 0.000 1.101 113 S CA -0.780 57.322 58.200 -0.164 0.000 0.950 113 S CB 0.837 64.055 63.200 0.030 0.000 1.056 113 S HN 0.618 nan 8.310 nan 0.000 0.481 114 K N 2.839 123.240 120.400 0.002 0.000 2.523 114 K HA 0.566 4.886 4.320 -0.000 0.000 0.257 114 K C -1.624 174.979 176.600 0.005 0.000 0.932 114 K CA -0.597 55.687 56.287 -0.005 0.000 0.812 114 K CB 1.939 34.428 32.500 -0.018 0.000 1.326 114 K HN 0.503 nan 8.250 nan 0.000 0.433 115 L N 2.626 123.838 121.223 -0.019 0.000 2.385 115 L HA 0.467 4.806 4.340 -0.000 0.000 0.273 115 L C -0.865 175.995 176.870 -0.016 0.000 0.990 115 L CA -1.016 53.803 54.840 -0.034 0.000 0.821 115 L CB 1.898 43.889 42.059 -0.112 0.000 1.279 115 L HN 0.457 nan 8.230 nan 0.000 0.412 116 K N 2.454 122.861 120.400 0.011 0.000 2.389 116 K HA 0.375 4.695 4.320 -0.000 0.000 0.261 116 K C -0.511 176.109 176.600 0.033 0.000 1.014 116 K CA -0.177 56.138 56.287 0.046 0.000 0.920 116 K CB 1.660 34.220 32.500 0.100 0.000 1.149 116 K HN 0.433 nan 8.250 nan 0.000 0.444 117 S N 3.360 119.075 115.700 0.025 0.000 2.592 117 S HA 0.183 4.653 4.470 -0.000 0.000 0.271 117 S C 0.036 174.657 174.600 0.035 0.000 1.326 117 S CA -0.642 57.573 58.200 0.025 0.000 1.024 117 S CB 0.320 63.533 63.200 0.022 0.000 0.921 117 S HN 0.722 nan 8.310 nan 0.000 0.527 118 N N 2.887 121.606 118.700 0.031 0.000 2.543 118 N HA 0.170 4.910 4.740 -0.000 0.000 0.289 118 N C -1.296 174.232 175.510 0.030 0.000 1.223 118 N CA 0.322 53.389 53.050 0.029 0.000 1.080 118 N CB -0.730 37.773 38.487 0.025 0.000 1.450 118 N HN 0.478 nan 8.380 nan 0.000 0.501 119 S N -0.307 115.415 115.700 0.036 0.000 2.586 119 S HA 0.093 4.563 4.470 -0.000 0.000 0.277 119 S C -0.611 174.020 174.600 0.051 0.000 1.131 119 S CA -0.819 57.403 58.200 0.036 0.000 0.848 119 S CB 0.903 64.122 63.200 0.032 0.000 1.091 119 S HN 0.293 nan 8.310 nan 0.000 0.453 120 T N 3.502 118.085 114.554 0.047 0.000 2.461 120 T HA -0.063 4.287 4.350 -0.000 0.000 0.216 120 T C 0.691 175.466 174.700 0.124 0.000 1.197 120 T CA 1.161 63.300 62.100 0.066 0.000 3.451 120 T CB -1.126 67.770 68.868 0.047 0.000 0.826 120 T HN 0.849 nan 8.240 nan 0.000 0.292 121 H N 1.045 120.112 119.070 -0.005 0.000 2.845 121 H HA -0.189 4.367 4.556 -0.000 0.000 0.296 121 H C 0.343 175.669 175.328 -0.004 0.000 1.116 121 H CA 0.817 56.861 56.048 -0.008 0.000 1.162 121 H CB -1.451 28.304 29.762 -0.012 0.000 1.338 121 H HN 0.753 nan 8.280 nan 0.000 0.370 122 E N 1.104 121.322 120.200 0.030 0.000 2.271 122 E HA 0.060 4.410 4.350 -0.000 0.000 0.255 122 E C -0.045 176.514 176.600 -0.068 0.000 1.177 122 E CA 0.681 57.062 56.400 -0.032 0.000 0.946 122 E CB 0.317 30.020 29.700 0.005 0.000 1.009 122 E HN 0.299 nan 8.360 nan 0.000 0.451 123 T N 3.523 117.977 114.554 -0.166 0.000 2.824 123 T HA 0.278 4.628 4.350 -0.000 0.000 0.282 123 T C -0.274 174.370 174.700 -0.094 0.000 0.993 123 T CA -0.924 61.082 62.100 -0.156 0.000 0.967 123 T CB 0.973 69.649 68.868 -0.321 0.000 0.960 123 T HN 0.222 nan 8.240 nan 0.000 0.441 124 N N 1.644 120.320 118.700 -0.040 0.000 2.498 124 N HA 0.762 5.502 4.740 -0.000 0.000 0.287 124 N C -0.748 174.760 175.510 -0.002 0.000 1.097 124 N CA -0.382 52.670 53.050 0.003 0.000 0.973 124 N CB 1.397 39.910 38.487 0.042 0.000 1.153 124 N HN 0.860 nan 8.380 nan 0.000 0.472 125 A N 1.001 123.833 122.820 0.019 0.000 2.572 125 A HA 0.731 5.051 4.320 -0.000 0.000 0.295 125 A C -1.853 175.767 177.584 0.060 0.000 1.072 125 A CA -0.523 51.525 52.037 0.018 0.000 0.691 125 A CB 1.135 20.125 19.000 -0.016 0.000 1.291 125 A HN 0.531 nan 8.150 nan 0.000 0.404 126 L N 1.285 122.545 121.223 0.062 0.000 2.436 126 L HA 0.845 5.184 4.340 -0.000 0.000 0.268 126 L C -1.188 175.711 176.870 0.048 0.000 0.974 126 L CA -0.090 54.813 54.840 0.105 0.000 0.826 126 L CB 2.013 44.183 42.059 0.185 0.000 1.291 126 L HN 0.951 nan 8.230 nan 0.000 0.406 127 H N 4.537 123.566 119.070 -0.069 0.000 3.017 127 H HA 0.662 5.218 4.556 -0.000 0.000 0.340 127 H C -1.912 173.310 175.328 -0.176 0.000 1.014 127 H CA -0.608 55.322 56.048 -0.197 0.000 1.341 127 H CB 1.160 30.821 29.762 -0.169 0.000 1.739 127 H HN 0.527 nan 8.280 nan 0.000 0.506 128 F N 3.687 123.003 119.950 -1.056 0.000 2.565 128 F HA 0.648 5.175 4.527 -0.000 0.000 0.313 128 F C -1.604 173.480 175.800 -1.193 0.000 1.091 128 F CA -1.491 55.847 58.000 -1.104 0.000 0.915 128 F CB 1.670 39.935 39.000 -1.225 0.000 1.208 128 F HN 0.573 nan 8.300 nan 0.000 0.453 129 M N 4.332 123.499 119.600 -0.721 0.000 2.324 129 M HA 0.662 5.141 4.480 -0.000 0.000 0.288 129 M C -2.549 173.429 176.300 -0.536 0.000 1.097 129 M CA -0.311 54.701 55.300 -0.480 0.000 0.928 129 M CB 1.768 34.240 32.600 -0.214 0.000 1.648 129 M HN 0.653 nan 8.290 nan 0.000 0.460 130 F N 3.806 123.723 119.950 -0.056 0.000 2.477 130 F HA 0.501 5.027 4.527 -0.000 0.000 0.335 130 F C 0.473 176.148 175.800 -0.209 0.000 1.130 130 F CA -0.582 57.273 58.000 -0.242 0.000 0.948 130 F CB 1.479 40.208 39.000 -0.451 0.000 1.154 130 F HN 0.636 nan 8.300 nan 0.000 0.439 131 N N 0.519 119.195 118.700 -0.040 0.000 2.297 131 N HA 0.063 4.803 4.740 -0.000 0.000 0.208 131 N C -0.319 175.173 175.510 -0.029 0.000 1.176 131 N CA 0.236 53.291 53.050 0.008 0.000 0.882 131 N CB 0.689 39.197 38.487 0.034 0.000 1.134 131 N HN 0.486 nan 8.380 nan 0.000 0.489 132 Q N 0.197 119.929 119.800 -0.114 0.000 2.356 132 Q HA 0.407 4.747 4.340 -0.000 0.000 0.270 132 Q C -1.328 174.559 176.000 -0.189 0.000 1.058 132 Q CA -0.387 55.384 55.803 -0.052 0.000 0.802 132 Q CB 2.038 30.783 28.738 0.013 0.000 1.303 132 Q HN -0.016 nan 8.270 nan 0.000 0.444 133 F N 0.245 120.247 119.950 0.086 0.000 2.495 133 F HA 0.415 4.941 4.527 -0.000 0.000 0.327 133 F C 0.483 176.295 175.800 0.021 0.000 1.103 133 F CA -0.401 57.615 58.000 0.027 0.000 0.949 133 F CB 1.994 40.994 39.000 0.001 0.000 1.142 133 F HN 0.225 nan 8.300 nan 0.000 0.457 134 S N 2.028 117.844 115.700 0.193 0.000 2.608 134 S HA 0.239 4.709 4.470 -0.000 0.000 0.291 134 S C 1.110 175.760 174.600 0.083 0.000 1.146 134 S CA -0.932 57.333 58.200 0.109 0.000 1.043 134 S CB 1.796 65.039 63.200 0.071 0.000 1.037 134 S HN 0.726 nan 8.310 nan 0.000 0.520 135 K N 0.678 121.110 120.400 0.053 0.000 2.211 135 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 135 K C -0.073 176.536 176.600 0.015 0.000 1.047 135 K CA 1.502 57.806 56.287 0.029 0.000 0.935 135 K CB 0.095 32.607 32.500 0.021 0.000 0.728 135 K HN 0.548 nan 8.250 nan 0.000 0.452 136 D N 0.420 120.830 120.400 0.017 0.000 2.412 136 D HA 0.058 4.698 4.640 -0.000 0.000 0.276 136 D C -1.470 174.829 176.300 -0.001 0.000 1.196 136 D CA -0.423 53.577 54.000 -0.001 0.000 0.905 136 D CB 0.962 41.756 40.800 -0.009 0.000 1.081 136 D HN -0.089 nan 8.370 nan 0.000 0.502 137 Q N 2.537 122.337 119.800 0.000 0.000 2.678 137 Q HA 0.198 4.538 4.340 -0.000 0.000 0.222 137 Q C 0.781 176.751 176.000 -0.050 0.000 1.281 137 Q CA 0.043 55.845 55.803 -0.003 0.000 0.994 137 Q CB 0.465 29.210 28.738 0.011 0.000 1.452 137 Q HN 0.313 nan 8.270 nan 0.000 0.570 138 K N 0.784 121.136 120.400 -0.080 0.000 2.442 138 K HA -0.136 4.184 4.320 -0.000 0.000 0.199 138 K C 0.250 176.675 176.600 -0.292 0.000 1.044 138 K CA 1.271 57.455 56.287 -0.172 0.000 0.941 138 K CB 0.310 32.702 32.500 -0.180 0.000 0.759 138 K HN 0.577 nan 8.250 nan 0.000 0.472 139 D N -0.097 120.193 120.400 -0.183 0.000 2.358 139 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 139 D C 0.015 176.232 176.300 -0.137 0.000 1.123 139 D CA 0.028 53.889 54.000 -0.231 0.000 0.833 139 D CB 0.018 40.767 40.800 -0.084 0.000 0.946 139 D HN 0.032 nan 8.370 nan 0.000 0.505 140 L N 0.234 121.423 121.223 -0.056 0.000 2.381 140 L HA 0.484 4.823 4.340 -0.000 0.000 0.268 140 L C -0.565 176.338 176.870 0.055 0.000 0.997 140 L CA -1.046 53.805 54.840 0.018 0.000 0.818 140 L CB 2.797 44.852 42.059 -0.007 0.000 1.310 140 L HN -0.172 nan 8.230 nan 0.000 0.416 141 I N 4.340 124.958 120.570 0.080 0.000 2.337 141 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 141 I C -0.473 175.664 176.117 0.033 0.000 1.041 141 I CA -0.322 61.018 61.300 0.067 0.000 1.199 141 I CB 0.917 38.948 38.000 0.051 0.000 1.370 141 I HN 0.301 nan 8.210 nan 0.000 0.470 142 L N 7.072 128.300 121.223 0.008 0.000 2.290 142 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 142 L C -0.044 176.815 176.870 -0.018 0.000 1.078 142 L CA -0.324 54.505 54.840 -0.018 0.000 0.815 142 L CB 0.765 42.801 42.059 -0.039 0.000 1.162 142 L HN 0.579 nan 8.230 nan 0.000 0.435 143 Q N 1.556 121.340 119.800 -0.025 0.000 2.416 143 Q HA 0.642 4.982 4.340 -0.000 0.000 0.279 143 Q C 0.490 176.462 176.000 -0.047 0.000 1.101 143 Q CA -0.351 55.433 55.803 -0.032 0.000 0.830 143 Q CB 2.362 31.082 28.738 -0.030 0.000 1.402 143 Q HN 0.788 nan 8.270 nan 0.000 0.445 144 G N 1.495 110.266 108.800 -0.048 0.000 2.582 144 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.288 144 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.288 144 G C -0.276 174.595 174.900 -0.049 0.000 1.247 144 G CA 0.280 45.348 45.100 -0.053 0.000 0.972 144 G HN 0.774 nan 8.290 nan 0.000 0.557 145 D N 2.035 122.404 120.400 -0.052 0.000 2.370 145 D HA 0.437 5.077 4.640 -0.000 0.000 0.230 145 D C 1.185 177.452 176.300 -0.055 0.000 1.143 145 D CA 0.806 54.777 54.000 -0.047 0.000 0.834 145 D CB -0.163 40.611 40.800 -0.043 0.000 0.944 145 D HN 0.821 nan 8.370 nan 0.000 0.504 146 A N 1.077 123.858 122.820 -0.064 0.000 2.440 146 A HA 0.482 4.802 4.320 -0.000 0.000 0.251 146 A C 0.772 178.309 177.584 -0.079 0.000 1.089 146 A CA -0.032 51.956 52.037 -0.081 0.000 0.779 146 A CB 0.332 19.278 19.000 -0.091 0.000 1.022 146 A HN 0.174 nan 8.150 nan 0.000 0.492 147 T N -0.926 113.571 114.554 -0.094 0.000 2.883 147 T HA 0.813 5.163 4.350 -0.000 0.000 0.301 147 T C -0.268 174.360 174.700 -0.120 0.000 1.158 147 T CA -0.009 62.040 62.100 -0.084 0.000 1.007 147 T CB 1.572 70.407 68.868 -0.055 0.000 1.186 147 T HN 1.441 nan 8.240 nan 0.000 0.499 148 T N -2.896 111.602 114.554 -0.094 0.000 2.804 148 T HA 0.746 5.096 4.350 -0.000 0.000 0.290 148 T C 1.113 175.807 174.700 -0.010 0.000 1.099 148 T CA 0.038 62.078 62.100 -0.099 0.000 1.011 148 T CB 1.107 69.914 68.868 -0.101 0.000 1.291 148 T HN 2.230 nan 8.240 nan 0.000 0.523 149 G N 0.882 109.714 108.800 0.054 0.000 2.253 149 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.251 149 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.251 149 G C 0.401 175.338 174.900 0.060 0.000 0.998 149 G CA 0.552 45.696 45.100 0.073 0.000 0.621 149 G HN 1.835 nan 8.290 nan 0.000 0.524 150 T N -0.660 113.917 114.554 0.038 0.000 2.978 150 T HA 0.472 4.822 4.350 -0.000 0.000 0.278 150 T C 0.387 175.121 174.700 0.056 0.000 0.945 150 T CA 0.616 62.737 62.100 0.035 0.000 1.070 150 T CB 0.562 69.439 68.868 0.015 0.000 0.948 150 T HN 0.545 nan 8.240 nan 0.000 0.617 151 D N 1.668 122.107 120.400 0.065 0.000 3.070 151 D HA -0.111 4.529 4.640 -0.000 0.000 0.210 151 D C 1.136 177.502 176.300 0.111 0.000 1.103 151 D CA 1.644 55.690 54.000 0.077 0.000 0.980 151 D CB -1.509 39.334 40.800 0.072 0.000 1.100 151 D HN 1.274 nan 8.370 nan 0.000 0.423 152 G N -0.741 108.139 108.800 0.133 0.000 2.176 152 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 152 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 152 G C -0.062 175.033 174.900 0.324 0.000 1.024 152 G CA 0.268 45.489 45.100 0.201 0.000 0.755 152 G HN 0.431 nan 8.290 nan 0.000 0.507 153 N N -0.954 117.884 118.700 0.230 0.000 2.381 153 N HA 0.678 5.418 4.740 -0.000 0.000 0.294 153 N C -0.818 174.621 175.510 -0.118 0.000 1.216 153 N CA -0.799 52.358 53.050 0.179 0.000 0.803 153 N CB 1.792 40.347 38.487 0.113 0.000 1.372 153 N HN 0.288 nan 8.380 nan 0.000 0.500 154 L N 1.279 122.271 121.223 -0.386 0.000 2.276 154 L HA 0.368 4.708 4.340 -0.000 0.000 0.286 154 L C -0.509 176.209 176.870 -0.253 0.000 1.024 154 L CA -0.246 54.262 54.840 -0.554 0.000 0.826 154 L CB 0.424 41.885 42.059 -0.998 0.000 1.211 154 L HN 0.293 nan 8.230 nan 0.000 0.422 155 E N 6.209 126.307 120.200 -0.171 0.000 2.044 155 E HA 0.157 4.507 4.350 -0.000 0.000 0.282 155 E C 0.867 177.402 176.600 -0.108 0.000 1.031 155 E CA -0.110 56.233 56.400 -0.095 0.000 0.824 155 E CB 1.375 31.040 29.700 -0.057 0.000 1.076 155 E HN 0.766 nan 8.360 nan 0.000 0.395 156 L N 1.504 122.665 121.223 -0.104 0.000 2.141 156 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 156 L C 1.421 178.245 176.870 -0.076 0.000 1.094 156 L CA 1.114 55.890 54.840 -0.106 0.000 0.763 156 L CB -0.250 41.740 42.059 -0.115 0.000 0.908 156 L HN 0.397 nan 8.230 nan 0.000 0.437 157 T N -3.345 111.178 114.554 -0.052 0.000 2.924 157 T HA 0.390 4.740 4.350 -0.000 0.000 0.291 157 T C 0.170 174.854 174.700 -0.028 0.000 1.045 157 T CA -1.015 61.062 62.100 -0.039 0.000 1.015 157 T CB 2.032 70.884 68.868 -0.026 0.000 1.103 157 T HN -0.112 nan 8.240 nan 0.000 0.496 158 R N 0.563 121.047 120.500 -0.026 0.000 2.619 158 R HA 0.352 4.692 4.340 -0.000 0.000 0.268 158 R C -0.854 175.441 176.300 -0.008 0.000 0.990 158 R CA 0.172 56.261 56.100 -0.019 0.000 1.092 158 R CB 0.159 30.447 30.300 -0.019 0.000 0.935 158 R HN 0.602 nan 8.270 nan 0.000 0.415 159 V N 2.194 122.105 119.914 -0.005 0.000 2.737 159 V HA 0.068 4.188 4.120 -0.000 0.000 0.298 159 V C 0.265 176.361 176.094 0.003 0.000 1.163 159 V CA -0.830 61.472 62.300 0.003 0.000 0.925 159 V CB 1.984 33.812 31.823 0.009 0.000 1.037 159 V HN 1.007 nan 8.190 nan 0.000 0.433 160 S N 3.346 119.049 115.700 0.005 0.000 2.632 160 S HA 0.231 4.701 4.470 -0.000 0.000 0.254 160 S C 1.355 175.960 174.600 0.008 0.000 1.291 160 S CA 0.367 58.569 58.200 0.005 0.000 0.974 160 S CB 0.704 63.907 63.200 0.005 0.000 1.016 160 S HN 0.646 nan 8.310 nan 0.000 0.579 161 S N 2.167 117.872 115.700 0.008 0.000 2.357 161 S HA -0.113 4.357 4.470 -0.000 0.000 0.221 161 S C 1.807 176.414 174.600 0.013 0.000 1.031 161 S CA 1.226 59.432 58.200 0.010 0.000 0.982 161 S CB -0.978 62.227 63.200 0.008 0.000 0.853 161 S HN 0.904 nan 8.310 nan 0.000 0.458 162 N N 1.580 120.287 118.700 0.013 0.000 2.513 162 N HA 0.019 4.759 4.740 -0.000 0.000 0.187 162 N C 1.101 176.623 175.510 0.018 0.000 1.056 162 N CA 1.170 54.229 53.050 0.015 0.000 0.907 162 N CB -0.814 37.682 38.487 0.014 0.000 0.954 162 N HN 0.480 nan 8.380 nan 0.000 0.445 163 G N -1.334 107.478 108.800 0.019 0.000 2.159 163 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.227 163 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.227 163 G C -0.059 174.857 174.900 0.026 0.000 0.986 163 G CA 0.248 45.362 45.100 0.023 0.000 0.651 163 G HN 0.872 nan 8.290 nan 0.000 0.523 164 S N 1.194 116.908 115.700 0.023 0.000 2.562 164 S HA 0.731 5.201 4.470 -0.000 0.000 0.275 164 S C -1.742 172.873 174.600 0.025 0.000 1.281 164 S CA -1.148 57.068 58.200 0.027 0.000 1.045 164 S CB 2.508 65.723 63.200 0.024 0.000 0.962 164 S HN 0.330 nan 8.310 nan 0.000 0.503 165 P HA 0.160 nan 4.420 nan 0.000 0.272 165 P C -0.896 176.416 177.300 0.019 0.000 1.230 165 P CA -0.288 62.828 63.100 0.027 0.000 0.788 165 P CB 0.489 32.212 31.700 0.039 0.000 0.949 166 Q N 0.216 120.021 119.800 0.009 0.000 2.301 166 Q HA 0.522 4.862 4.340 -0.000 0.000 0.267 166 Q C 0.559 176.555 176.000 -0.007 0.000 1.035 166 Q CA -0.634 55.168 55.803 -0.001 0.000 0.856 166 Q CB 2.055 30.788 28.738 -0.009 0.000 1.337 166 Q HN 0.554 nan 8.270 nan 0.000 0.450 167 G N -0.113 108.676 108.800 -0.018 0.000 2.547 167 G HA2 0.276 4.236 3.960 -0.000 0.000 0.291 167 G HA3 0.276 4.236 3.960 -0.000 0.000 0.291 167 G C -0.398 174.478 174.900 -0.041 0.000 1.211 167 G CA -0.433 44.646 45.100 -0.035 0.000 0.950 167 G HN 0.590 nan 8.290 nan 0.000 0.504 168 S N -1.326 114.341 115.700 -0.054 0.000 3.255 168 S HA -0.117 4.353 4.470 -0.000 0.000 0.358 168 S C 0.201 174.776 174.600 -0.042 0.000 0.915 168 S CA 1.028 59.198 58.200 -0.051 0.000 1.335 168 S CB -1.157 62.012 63.200 -0.052 0.000 0.938 168 S HN 1.072 nan 8.310 nan 0.000 0.550 169 S N 0.869 116.544 115.700 -0.040 0.000 2.541 169 S HA 0.784 5.254 4.470 -0.000 0.000 0.280 169 S C -0.599 173.972 174.600 -0.048 0.000 1.112 169 S CA -0.551 57.624 58.200 -0.040 0.000 0.925 169 S CB 1.498 64.678 63.200 -0.033 0.000 1.067 169 S HN 0.457 nan 8.310 nan 0.000 0.479 170 V N 2.076 121.957 119.914 -0.057 0.000 2.789 170 V HA 0.974 5.094 4.120 -0.000 0.000 0.311 170 V C 0.352 176.399 176.094 -0.078 0.000 1.073 170 V CA -0.449 61.807 62.300 -0.074 0.000 0.921 170 V CB 1.639 33.413 31.823 -0.081 0.000 1.009 170 V HN 1.119 nan 8.190 nan 0.000 0.426 171 G N 2.885 111.628 108.800 -0.095 0.000 2.768 171 G HA2 0.718 4.678 3.960 -0.000 0.000 0.297 171 G HA3 0.718 4.678 3.960 -0.000 0.000 0.297 171 G C -1.502 173.334 174.900 -0.106 0.000 1.430 171 G CA -0.815 44.230 45.100 -0.092 0.000 1.030 171 G HN 0.620 nan 8.290 nan 0.000 0.553 172 R N -0.283 120.167 120.500 -0.083 0.000 2.888 172 R HA 0.886 5.226 4.340 -0.000 0.000 0.264 172 R C -0.849 175.440 176.300 -0.018 0.000 1.045 172 R CA -0.899 55.175 56.100 -0.042 0.000 0.962 172 R CB 2.599 32.890 30.300 -0.015 0.000 1.210 172 R HN 0.919 nan 8.270 nan 0.000 0.479 173 A N 1.712 124.544 122.820 0.020 0.000 2.476 173 A HA 0.538 4.858 4.320 -0.000 0.000 0.280 173 A C -1.592 176.041 177.584 0.081 0.000 1.081 173 A CA -0.578 51.464 52.037 0.009 0.000 0.753 173 A CB 0.628 19.576 19.000 -0.087 0.000 1.248 173 A HN 0.366 nan 8.150 nan 0.000 0.424 174 L N 2.047 123.346 121.223 0.127 0.000 2.334 174 L HA 0.635 4.975 4.340 -0.000 0.000 0.276 174 L C -0.087 176.913 176.870 0.217 0.000 1.014 174 L CA -0.496 54.429 54.840 0.140 0.000 0.815 174 L CB 1.222 43.313 42.059 0.053 0.000 1.268 174 L HN 0.670 nan 8.230 nan 0.000 0.428 175 F N 0.867 120.864 119.950 0.078 0.000 2.518 175 F HA 0.050 4.577 4.527 -0.000 0.000 0.359 175 F C 1.118 176.924 175.800 0.010 0.000 1.118 175 F CA 0.066 58.024 58.000 -0.070 0.000 1.287 175 F CB 0.487 39.299 39.000 -0.314 0.000 1.132 175 F HN 0.479 nan 8.300 nan 0.000 0.587 176 Y N 4.023 123.812 120.300 -0.851 0.000 2.128 176 Y HA -0.020 4.530 4.550 -0.000 0.000 0.284 176 Y C 1.199 176.863 175.900 -0.394 0.000 1.154 176 Y CA 1.575 59.334 58.100 -0.569 0.000 1.149 176 Y CB -0.599 37.520 38.460 -0.568 0.000 0.976 176 Y HN 0.557 nan 8.280 nan 0.000 0.505 177 A N 0.686 123.270 122.820 -0.393 0.000 2.327 177 A HA 0.434 4.753 4.320 -0.000 0.000 0.283 177 A C -2.441 175.216 177.584 0.122 0.000 1.127 177 A CA -1.506 50.496 52.037 -0.059 0.000 0.810 177 A CB -0.262 18.816 19.000 0.129 0.000 1.066 177 A HN 0.147 nan 8.150 nan 0.000 0.492 178 P HA 0.282 nan 4.420 nan 0.000 0.269 178 P C -0.787 176.789 177.300 0.460 0.000 1.209 178 P CA -0.086 63.157 63.100 0.239 0.000 0.776 178 P CB 0.708 32.504 31.700 0.161 0.000 0.876 179 V N 2.645 122.779 119.914 0.366 0.000 2.483 179 V HA 0.166 4.286 4.120 -0.000 0.000 0.295 179 V C 0.353 176.435 176.094 -0.020 0.000 1.035 179 V CA -0.411 62.035 62.300 0.242 0.000 0.896 179 V CB 1.026 32.954 31.823 0.174 0.000 0.986 179 V HN 0.589 nan 8.190 nan 0.000 0.447 180 H N 3.841 122.618 119.070 -0.490 0.000 2.820 180 H HA 0.224 4.780 4.556 -0.000 0.000 0.248 180 H C 1.079 176.161 175.328 -0.410 0.000 1.714 180 H CA -0.534 54.919 56.048 -0.992 0.000 1.334 180 H CB 0.593 29.669 29.762 -1.143 0.000 1.693 180 H HN 0.666 nan 8.280 nan 0.000 0.548 181 I N 4.522 125.016 120.570 -0.127 0.000 2.850 181 I HA -0.134 4.036 4.170 -0.000 0.000 0.266 181 I C -0.039 176.210 176.117 0.219 0.000 1.257 181 I CA 0.731 62.090 61.300 0.098 0.000 1.465 181 I CB -0.140 37.971 38.000 0.185 0.000 1.091 181 I HN 0.547 nan 8.210 nan 0.000 0.467 182 W N -0.784 120.432 121.300 -0.139 0.000 3.173 182 W HA 0.478 5.138 4.660 -0.000 0.000 0.313 182 W C -1.403 174.945 176.519 -0.284 0.000 1.228 182 W CA -0.887 56.373 57.345 -0.141 0.000 1.185 182 W CB 0.221 29.683 29.460 0.004 0.000 1.390 182 W HN -0.117 nan 8.180 nan 0.000 0.568 183 E N 0.565 120.803 120.200 0.063 0.000 2.390 183 E HA 0.394 4.744 4.350 -0.000 0.000 0.277 183 E C 0.020 176.772 176.600 0.253 0.000 0.939 183 E CA -0.441 55.925 56.400 -0.057 0.000 0.769 183 E CB 2.628 32.152 29.700 -0.293 0.000 1.251 183 E HN 0.323 nan 8.360 nan 0.000 0.450 184 S N 0.704 116.554 115.700 0.249 0.000 2.365 184 S HA -0.169 4.300 4.470 -0.000 0.000 0.221 184 S C 1.264 175.944 174.600 0.133 0.000 1.037 184 S CA 1.731 60.072 58.200 0.235 0.000 1.060 184 S CB -0.303 63.012 63.200 0.192 0.000 0.974 184 S HN 0.634 nan 8.310 nan 0.000 0.427 185 S N 1.252 117.006 115.700 0.090 0.000 3.122 185 S HA 0.613 5.083 4.470 -0.000 0.000 0.249 185 S C -0.112 174.515 174.600 0.045 0.000 1.334 185 S CA -0.413 57.823 58.200 0.061 0.000 1.251 185 S CB -0.245 62.986 63.200 0.053 0.000 1.034 185 S HN 0.467 nan 8.310 nan 0.000 0.478 186 A N 1.019 123.869 122.820 0.050 0.000 2.256 186 A HA 0.647 4.967 4.320 -0.000 0.000 0.317 186 A C 1.004 178.607 177.584 0.033 0.000 1.318 186 A CA -0.787 51.269 52.037 0.031 0.000 0.894 186 A CB 0.692 19.704 19.000 0.020 0.000 1.165 186 A HN 0.311 nan 8.150 nan 0.000 0.525 187 V N 2.698 122.627 119.914 0.025 0.000 2.287 187 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 187 V C 0.771 176.868 176.094 0.005 0.000 1.053 187 V CA 1.936 64.245 62.300 0.015 0.000 1.027 187 V CB -0.671 31.160 31.823 0.015 0.000 0.646 187 V HN 0.641 nan 8.190 nan 0.000 0.447 188 V N -1.134 118.786 119.914 0.010 0.000 2.733 188 V HA 0.845 4.965 4.120 -0.000 0.000 0.306 188 V C -0.458 175.643 176.094 0.011 0.000 1.084 188 V CA -0.299 61.998 62.300 -0.004 0.000 0.905 188 V CB 1.436 33.249 31.823 -0.017 0.000 1.010 188 V HN 0.302 nan 8.190 nan 0.000 0.424 189 A N 3.279 126.110 122.820 0.020 0.000 2.401 189 A HA 1.066 5.386 4.320 -0.000 0.000 0.310 189 A C -0.266 177.349 177.584 0.052 0.000 1.075 189 A CA -0.155 51.922 52.037 0.067 0.000 0.746 189 A CB 1.986 21.075 19.000 0.148 0.000 1.277 189 A HN 1.742 nan 8.150 nan 0.000 0.425 190 S N -0.010 115.744 115.700 0.090 0.000 2.580 190 S HA 0.750 5.220 4.470 -0.000 0.000 0.281 190 S C -0.924 173.736 174.600 0.100 0.000 1.129 190 S CA -0.600 57.616 58.200 0.027 0.000 0.862 190 S CB 0.480 63.623 63.200 -0.093 0.000 1.090 190 S HN 2.009 nan 8.310 nan 0.000 0.451 191 F N -0.645 119.330 119.950 0.042 0.000 2.662 191 F HA 0.948 5.475 4.527 -0.000 0.000 0.312 191 F C -1.079 174.661 175.800 -0.100 0.000 1.113 191 F CA -0.776 57.145 58.000 -0.131 0.000 0.951 191 F CB 1.327 40.282 39.000 -0.074 0.000 1.344 191 F HN 0.968 nan 8.300 nan 0.000 0.462 192 E N 1.780 121.989 120.200 0.014 0.000 2.343 192 E HA 0.810 5.160 4.350 -0.000 0.000 0.278 192 E C -2.117 174.521 176.600 0.063 0.000 0.910 192 E CA -1.355 55.068 56.400 0.037 0.000 0.757 192 E CB 2.218 31.886 29.700 -0.054 0.000 1.218 192 E HN 1.196 nan 8.360 nan 0.000 0.435 193 A N 1.966 124.870 122.820 0.140 0.000 2.414 193 A HA 0.799 5.119 4.320 -0.000 0.000 0.306 193 A C -0.914 176.730 177.584 0.099 0.000 1.054 193 A CA -0.611 51.498 52.037 0.121 0.000 0.724 193 A CB 2.158 21.030 19.000 -0.214 0.000 1.267 193 A HN 0.571 nan 8.150 nan 0.000 0.418 194 T N 1.451 116.135 114.554 0.217 0.000 2.933 194 T HA 0.722 5.072 4.350 -0.000 0.000 0.305 194 T C -1.080 173.846 174.700 0.377 0.000 1.092 194 T CA -0.275 61.880 62.100 0.092 0.000 1.008 194 T CB 0.996 69.847 68.868 -0.028 0.000 1.102 194 T HN 1.206 nan 8.240 nan 0.000 0.469 195 F N -0.994 119.008 119.950 0.086 0.000 2.628 195 F HA 0.727 5.253 4.527 -0.000 0.000 0.309 195 F C -0.355 175.532 175.800 0.144 0.000 1.108 195 F CA -1.192 56.920 58.000 0.188 0.000 0.971 195 F CB 0.842 39.943 39.000 0.168 0.000 1.279 195 F HN 0.557 nan 8.300 nan 0.000 0.441 196 T N 1.022 115.741 114.554 0.274 0.000 2.829 196 T HA 0.789 5.138 4.350 -0.000 0.000 0.282 196 T C -0.865 173.993 174.700 0.262 0.000 0.990 196 T CA -0.488 61.662 62.100 0.082 0.000 1.028 196 T CB 1.216 70.101 68.868 0.028 0.000 0.951 196 T HN 0.833 nan 8.240 nan 0.000 0.460 197 F N 1.418 121.452 119.950 0.139 0.000 2.603 197 F HA 0.861 5.388 4.527 -0.000 0.000 0.317 197 F C -1.631 174.267 175.800 0.164 0.000 1.066 197 F CA -2.029 56.086 58.000 0.191 0.000 0.941 197 F CB 1.466 40.620 39.000 0.256 0.000 1.291 197 F HN 0.558 nan 8.300 nan 0.000 0.472 198 L N 3.714 125.130 121.223 0.323 0.000 2.406 198 L HA 0.595 4.935 4.340 -0.000 0.000 0.270 198 L C -1.598 175.462 176.870 0.317 0.000 0.982 198 L CA -1.131 53.855 54.840 0.243 0.000 0.843 198 L CB 1.171 43.318 42.059 0.148 0.000 1.225 198 L HN 0.722 nan 8.230 nan 0.000 0.412 199 I N 5.305 126.106 120.570 0.385 0.000 2.355 199 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 199 I C -0.298 175.938 176.117 0.199 0.000 0.999 199 I CA -0.505 60.978 61.300 0.305 0.000 1.163 199 I CB 1.040 39.270 38.000 0.383 0.000 1.316 199 I HN 0.507 nan 8.210 nan 0.000 0.454 200 K N 4.254 124.738 120.400 0.139 0.000 2.345 200 K HA 0.444 4.764 4.320 -0.000 0.000 0.255 200 K C -0.610 176.037 176.600 0.079 0.000 0.934 200 K CA -0.598 55.746 56.287 0.096 0.000 0.801 200 K CB 2.394 34.942 32.500 0.080 0.000 1.137 200 K HN 0.389 nan 8.250 nan 0.000 0.424 201 S N 4.048 119.787 115.700 0.064 0.000 2.516 201 S HA 0.248 4.718 4.470 -0.000 0.000 0.268 201 S C -1.473 173.160 174.600 0.055 0.000 1.251 201 S CA -1.856 56.382 58.200 0.062 0.000 1.153 201 S CB 0.546 63.780 63.200 0.057 0.000 1.009 201 S HN 0.452 nan 8.310 nan 0.000 0.479 202 P HA -0.129 nan 4.420 nan 0.000 0.216 202 P C 0.796 178.126 177.300 0.049 0.000 1.153 202 P CA 1.188 64.314 63.100 0.045 0.000 0.848 202 P CB -0.123 31.602 31.700 0.042 0.000 0.787 203 D N -0.665 119.774 120.400 0.065 0.000 2.379 203 D HA -0.053 4.587 4.640 -0.000 0.000 0.243 203 D C 0.454 176.806 176.300 0.087 0.000 1.088 203 D CA 0.583 54.629 54.000 0.078 0.000 0.925 203 D CB -0.343 40.522 40.800 0.107 0.000 0.888 203 D HN 0.096 nan 8.370 nan 0.000 0.529 204 S N -0.948 114.796 115.700 0.072 0.000 2.025 204 S HA -0.287 4.183 4.470 -0.000 0.000 0.231 204 S C 0.285 174.950 174.600 0.109 0.000 1.075 204 S CA 1.462 59.705 58.200 0.072 0.000 1.586 204 S CB -1.571 61.666 63.200 0.061 0.000 2.055 204 S HN 0.693 nan 8.310 nan 0.000 0.569 205 H N 3.717 122.765 119.070 -0.036 0.000 2.685 205 H HA 0.439 4.995 4.556 -0.000 0.000 0.286 205 H C -2.487 172.825 175.328 -0.026 0.000 1.102 205 H CA -1.515 54.465 56.048 -0.113 0.000 1.254 205 H CB 0.916 30.474 29.762 -0.340 0.000 1.397 205 H HN 0.239 nan 8.280 nan 0.000 0.473 206 P HA 0.435 nan 4.420 nan 0.000 0.284 206 P C -1.281 176.055 177.300 0.060 0.000 1.253 206 P CA -0.514 62.601 63.100 0.024 0.000 0.800 206 P CB 1.906 33.610 31.700 0.006 0.000 0.961 207 A N 2.388 125.265 122.820 0.095 0.000 2.572 207 A HA 0.432 4.752 4.320 -0.000 0.000 0.303 207 A C -0.753 176.874 177.584 0.072 0.000 1.059 207 A CA -0.376 51.724 52.037 0.104 0.000 0.788 207 A CB 0.428 19.433 19.000 0.009 0.000 1.282 207 A HN 0.411 nan 8.150 nan 0.000 0.397 208 D N 0.015 120.461 120.400 0.076 0.000 2.335 208 D HA 0.459 5.099 4.640 -0.000 0.000 0.284 208 D C 0.548 176.921 176.300 0.121 0.000 1.096 208 D CA 1.303 55.369 54.000 0.110 0.000 0.844 208 D CB 1.294 42.136 40.800 0.070 0.000 1.454 208 D HN 1.557 nan 8.370 nan 0.000 0.526 209 G N 0.017 108.869 108.800 0.088 0.000 2.359 209 G HA2 0.228 4.188 3.960 -0.000 0.000 0.314 209 G HA3 0.228 4.188 3.960 -0.000 0.000 0.314 209 G C -1.712 173.198 174.900 0.015 0.000 1.364 209 G CA -0.948 44.199 45.100 0.079 0.000 0.978 209 G HN 0.020 nan 8.290 nan 0.000 0.615 210 I N 0.115 120.673 120.570 -0.019 0.000 2.785 210 I HA 0.814 4.984 4.170 -0.000 0.000 0.302 210 I C 0.339 176.410 176.117 -0.076 0.000 1.069 210 I CA -0.996 60.258 61.300 -0.077 0.000 1.045 210 I CB 2.225 40.156 38.000 -0.114 0.000 1.236 210 I HN 1.176 nan 8.210 nan 0.000 0.429 211 A N 3.540 126.305 122.820 -0.091 0.000 2.574 211 A HA 0.693 5.013 4.320 -0.000 0.000 0.297 211 A C -1.721 175.872 177.584 0.016 0.000 1.062 211 A CA -0.401 51.629 52.037 -0.012 0.000 0.686 211 A CB 1.515 20.502 19.000 -0.021 0.000 1.285 211 A HN 0.556 nan 8.150 nan 0.000 0.403 212 F N 3.245 123.189 119.950 -0.010 0.000 2.415 212 F HA 0.759 5.286 4.527 -0.000 0.000 0.348 212 F C -0.867 175.012 175.800 0.131 0.000 1.119 212 F CA -1.480 56.497 58.000 -0.039 0.000 1.069 212 F CB 0.653 39.713 39.000 0.100 0.000 1.124 212 F HN 0.584 nan 8.300 nan 0.000 0.472 213 F N 5.224 124.629 119.950 -0.910 0.000 2.640 213 F HA 0.863 5.390 4.527 -0.000 0.000 0.324 213 F C -1.763 173.582 175.800 -0.758 0.000 1.077 213 F CA -2.065 55.523 58.000 -0.688 0.000 0.965 213 F CB 1.103 39.867 39.000 -0.394 0.000 1.351 213 F HN 0.271 nan 8.300 nan 0.000 0.487 214 I N 1.779 122.134 120.570 -0.358 0.000 2.582 214 I HA 0.644 4.814 4.170 -0.000 0.000 0.292 214 I C -0.767 175.331 176.117 -0.031 0.000 1.066 214 I CA -0.452 60.665 61.300 -0.306 0.000 1.053 214 I CB 2.285 40.152 38.000 -0.221 0.000 1.241 214 I HN 0.967 nan 8.210 nan 0.000 0.421 215 S N 3.622 119.316 115.700 -0.010 0.000 2.727 215 S HA 0.449 4.919 4.470 -0.000 0.000 0.278 215 S C -1.278 173.359 174.600 0.062 0.000 1.186 215 S CA -1.174 57.071 58.200 0.074 0.000 0.836 215 S CB 1.295 64.586 63.200 0.151 0.000 1.186 215 S HN 0.652 nan 8.310 nan 0.000 0.499 216 N N 0.436 119.179 118.700 0.071 0.000 2.479 216 N HA 0.145 4.885 4.740 -0.000 0.000 0.257 216 N C 1.218 176.756 175.510 0.045 0.000 1.232 216 N CA -0.362 52.728 53.050 0.067 0.000 0.920 216 N CB 0.459 38.981 38.487 0.060 0.000 1.105 216 N HN 0.684 nan 8.380 nan 0.000 0.444 217 I N 0.010 120.604 120.570 0.040 0.000 2.290 217 I HA -0.320 3.850 4.170 -0.000 0.000 0.253 217 I C 1.181 177.285 176.117 -0.021 0.000 1.112 217 I CA 1.648 62.950 61.300 0.004 0.000 1.377 217 I CB -0.466 37.526 38.000 -0.014 0.000 1.060 217 I HN 0.643 nan 8.210 nan 0.000 0.428 218 D N 0.120 120.513 120.400 -0.011 0.000 2.525 218 D HA 0.039 4.679 4.640 -0.000 0.000 0.229 218 D C 0.614 176.910 176.300 -0.007 0.000 1.202 218 D CA -0.107 53.880 54.000 -0.021 0.000 0.828 218 D CB 0.079 40.863 40.800 -0.027 0.000 1.008 218 D HN 0.100 nan 8.370 nan 0.000 0.493 219 S N 0.803 116.510 115.700 0.012 0.000 2.563 219 S HA 0.264 4.734 4.470 -0.000 0.000 0.284 219 S C 0.226 174.822 174.600 -0.006 0.000 1.331 219 S CA -0.137 58.069 58.200 0.011 0.000 1.047 219 S CB 0.513 63.745 63.200 0.053 0.000 0.859 219 S HN 0.455 nan 8.310 nan 0.000 0.514 220 S N 3.893 119.570 115.700 -0.038 0.000 2.627 220 S HA 0.573 5.043 4.470 -0.000 0.000 0.283 220 S C -0.484 174.060 174.600 -0.094 0.000 1.127 220 S CA -1.072 57.097 58.200 -0.052 0.000 0.863 220 S CB 0.549 63.724 63.200 -0.041 0.000 1.121 220 S HN 0.709 nan 8.310 nan 0.000 0.479 221 I N 2.417 122.927 120.570 -0.100 0.000 2.662 221 I HA 0.182 4.352 4.170 -0.000 0.000 0.285 221 I C -2.033 174.022 176.117 -0.103 0.000 1.161 221 I CA -1.366 59.856 61.300 -0.130 0.000 1.415 221 I CB -0.044 37.889 38.000 -0.112 0.000 1.385 221 I HN 0.478 nan 8.210 nan 0.000 0.552 222 P HA 0.048 nan 4.420 nan 0.000 0.271 222 P C -0.501 176.766 177.300 -0.056 0.000 1.244 222 P CA -0.260 62.796 63.100 -0.074 0.000 0.793 222 P CB 0.495 32.152 31.700 -0.072 0.000 0.984 223 S N 0.275 115.954 115.700 -0.035 0.000 2.499 223 S HA 0.408 4.878 4.470 -0.000 0.000 0.275 223 S C 1.091 175.676 174.600 -0.024 0.000 1.257 223 S CA 0.687 58.869 58.200 -0.029 0.000 1.050 223 S CB -0.558 62.629 63.200 -0.021 0.000 0.937 223 S HN 0.849 nan 8.310 nan 0.000 0.490 224 G N 2.876 111.659 108.800 -0.028 0.000 2.225 224 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.267 224 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.267 224 G C 0.489 175.376 174.900 -0.021 0.000 1.024 224 G CA 0.499 45.585 45.100 -0.024 0.000 0.784 224 G HN 1.038 nan 8.290 nan 0.000 0.507 225 S N -0.977 114.703 115.700 -0.034 0.000 2.763 225 S HA 0.440 4.910 4.470 -0.000 0.000 0.237 225 S C 0.753 175.325 174.600 -0.047 0.000 0.966 225 S CA 0.689 58.867 58.200 -0.037 0.000 1.017 225 S CB 0.773 63.928 63.200 -0.076 0.000 0.780 225 S HN 0.941 nan 8.310 nan 0.000 0.476 226 T N 0.976 115.506 114.554 -0.039 0.000 2.889 226 T HA 0.564 4.913 4.350 -0.000 0.000 0.291 226 T C 1.074 175.757 174.700 -0.028 0.000 0.995 226 T CA 0.905 62.980 62.100 -0.042 0.000 1.092 226 T CB 0.332 69.174 68.868 -0.044 0.000 0.954 226 T HN 1.025 nan 8.240 nan 0.000 0.506 227 G N 5.117 113.901 108.800 -0.027 0.000 2.554 227 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.253 227 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.253 227 G C 0.857 175.770 174.900 0.022 0.000 1.172 227 G CA 0.627 45.718 45.100 -0.015 0.000 0.950 227 G HN 1.057 nan 8.290 nan 0.000 0.557 228 R N 0.939 121.468 120.500 0.048 0.000 2.159 228 R HA 0.145 4.485 4.340 -0.000 0.000 0.237 228 R C 2.405 178.766 176.300 0.101 0.000 1.131 228 R CA 2.055 58.213 56.100 0.097 0.000 0.982 228 R CB -0.525 29.841 30.300 0.111 0.000 0.868 228 R HN 0.490 nan 8.270 nan 0.000 0.453 229 L N 1.204 122.477 121.223 0.083 0.000 2.610 229 L HA 0.134 4.474 4.340 -0.000 0.000 0.232 229 L C 0.811 177.729 176.870 0.080 0.000 1.149 229 L CA 0.274 55.194 54.840 0.134 0.000 0.872 229 L CB -0.384 41.740 42.059 0.109 0.000 0.992 229 L HN 0.303 nan 8.230 nan 0.000 0.447 230 L N -0.013 121.221 121.223 0.020 0.000 4.914 230 L HA -0.339 4.000 4.340 -0.000 0.000 0.443 230 L C 1.235 178.005 176.870 -0.167 0.000 1.095 230 L CA 0.554 55.361 54.840 -0.056 0.000 0.975 230 L CB -2.103 39.934 42.059 -0.037 0.000 1.914 230 L HN 0.565 nan 8.230 nan 0.000 0.837 231 G N -1.237 107.461 108.800 -0.170 0.000 2.143 231 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.249 231 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.249 231 G C 0.559 175.218 174.900 -0.403 0.000 0.981 231 G CA 0.444 45.401 45.100 -0.239 0.000 0.665 231 G HN 0.364 nan 8.290 nan 0.000 0.528 232 L N -1.790 119.121 121.223 -0.520 0.000 2.349 232 L HA 0.461 4.801 4.340 -0.000 0.000 0.200 232 L C 1.128 177.482 176.870 -0.860 0.000 1.064 232 L CA 0.303 54.605 54.840 -0.897 0.000 0.821 232 L CB -0.014 41.227 42.059 -1.362 0.000 1.027 232 L HN 0.145 nan 8.230 nan 0.000 0.476 233 F N -0.100 119.778 119.950 -0.120 0.000 2.497 233 F HA 0.378 4.905 4.527 -0.000 0.000 0.331 233 F C -1.536 174.226 175.800 -0.064 0.000 1.060 233 F CA -2.241 55.712 58.000 -0.078 0.000 0.989 233 F CB -0.034 38.933 39.000 -0.055 0.000 1.245 233 F HN -0.276 nan 8.300 nan 0.000 0.486 234 P HA 0.059 nan 4.420 nan 0.000 0.228 234 P C -0.734 176.603 177.300 0.062 0.000 1.166 234 P CA 0.893 64.033 63.100 0.066 0.000 0.812 234 P CB 0.517 32.244 31.700 0.046 0.000 0.857 235 D N -0.812 119.635 120.400 0.078 0.000 3.009 235 D HA 0.472 5.112 4.640 -0.000 0.000 0.318 235 D C -0.616 175.693 176.300 0.015 0.000 1.273 235 D CA -0.938 53.084 54.000 0.036 0.000 1.001 235 D CB -0.153 40.656 40.800 0.015 0.000 1.411 235 D HN -0.136 nan 8.370 nan 0.000 0.577 236 A N -0.522 122.287 122.820 -0.019 0.000 2.749 236 A HA 0.338 4.658 4.320 -0.000 0.000 0.299 236 A C -0.262 177.273 177.584 -0.083 0.000 1.105 236 A CA -0.601 51.401 52.037 -0.057 0.000 0.987 236 A CB -1.313 17.671 19.000 -0.026 0.000 1.180 236 A HN 0.421 nan 8.150 nan 0.000 0.528 237 N N 0.000 118.647 118.700 -0.088 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 237 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667