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 1jyc_1_A 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 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 D N 1.292 121.708 120.400 0.026 0.000 2.163 2 D HA 0.535 5.175 4.640 -0.000 0.000 0.248 2 D C -0.650 175.683 176.300 0.054 0.000 1.035 2 D CA 0.474 54.490 54.000 0.027 0.000 0.872 2 D CB 1.625 42.419 40.800 -0.009 0.000 1.183 2 D HN 0.083 nan 8.370 nan 0.000 0.445 3 T N 2.769 117.362 114.554 0.065 0.000 2.756 3 T HA 0.429 4.779 4.350 -0.000 0.000 0.290 3 T C 0.155 174.913 174.700 0.096 0.000 0.985 3 T CA -0.564 61.590 62.100 0.091 0.000 0.955 3 T CB 0.637 69.563 68.868 0.097 0.000 0.930 3 T HN 0.138 nan 8.240 nan 0.000 0.451 4 I N 3.555 124.200 120.570 0.126 0.000 2.509 4 I HA 0.536 4.706 4.170 -0.000 0.000 0.293 4 I C -0.490 175.734 176.117 0.178 0.000 1.020 4 I CA -0.970 60.400 61.300 0.117 0.000 1.088 4 I CB 2.072 40.055 38.000 -0.029 0.000 1.267 4 I HN 0.302 nan 8.210 nan 0.000 0.430 5 V N 4.724 124.731 119.914 0.154 0.000 2.525 5 V HA 0.852 4.972 4.120 -0.000 0.000 0.299 5 V C -0.199 175.999 176.094 0.174 0.000 1.034 5 V CA -0.392 62.006 62.300 0.164 0.000 0.863 5 V CB 1.773 33.677 31.823 0.135 0.000 0.999 5 V HN 0.940 nan 8.190 nan 0.000 0.423 6 A N 4.228 127.171 122.820 0.206 0.000 2.606 6 A HA 0.904 5.223 4.320 -0.000 0.000 0.293 6 A C -1.530 176.194 177.584 0.233 0.000 1.082 6 A CA -0.579 51.587 52.037 0.217 0.000 0.685 6 A CB 2.211 21.307 19.000 0.160 0.000 1.284 6 A HN 0.603 nan 8.150 nan 0.000 0.408 7 V N 2.293 122.375 119.914 0.281 0.000 2.357 7 V HA 0.403 4.523 4.120 -0.000 0.000 0.284 7 V C -0.097 176.096 176.094 0.166 0.000 1.018 7 V CA -0.319 62.118 62.300 0.228 0.000 0.841 7 V CB 1.129 33.119 31.823 0.278 0.000 0.991 7 V HN 0.971 nan 8.190 nan 0.000 0.437 8 E N 5.182 125.438 120.200 0.093 0.000 2.204 8 E HA 0.589 4.938 4.350 -0.000 0.000 0.276 8 E C -1.160 175.392 176.600 -0.081 0.000 0.974 8 E CA -0.938 55.482 56.400 0.033 0.000 0.815 8 E CB 1.836 31.570 29.700 0.056 0.000 1.119 8 E HN 0.370 nan 8.360 nan 0.000 0.393 9 L N 3.204 124.346 121.223 -0.135 0.000 2.589 9 L HA 0.178 4.518 4.340 -0.000 0.000 0.244 9 L C -0.432 176.421 176.870 -0.028 0.000 1.159 9 L CA -0.189 54.462 54.840 -0.315 0.000 1.074 9 L CB 0.308 42.067 42.059 -0.500 0.000 1.391 9 L HN 0.620 nan 8.230 nan 0.000 0.423 10 D N 0.788 121.143 120.400 -0.076 0.000 2.342 10 D HA 0.005 4.645 4.640 -0.000 0.000 0.260 10 D C 1.144 177.502 176.300 0.096 0.000 1.278 10 D CA 0.177 54.126 54.000 -0.085 0.000 0.910 10 D CB 1.021 41.531 40.800 -0.483 0.000 1.079 10 D HN 0.493 nan 8.370 nan 0.000 0.496 11 T N 1.226 115.912 114.554 0.219 0.000 3.188 11 T HA 0.094 4.444 4.350 -0.000 0.000 0.250 11 T C 0.139 174.962 174.700 0.205 0.000 1.077 11 T CA -0.222 61.995 62.100 0.196 0.000 0.967 11 T CB -0.285 68.695 68.868 0.186 0.000 1.006 11 T HN 0.296 nan 8.240 nan 0.000 0.552 12 Y N 1.264 121.606 120.300 0.070 0.000 2.358 12 Y HA 0.421 4.970 4.550 -0.000 0.000 0.324 12 Y C -3.053 172.931 175.900 0.140 0.000 1.123 12 Y CA -2.538 55.612 58.100 0.084 0.000 1.067 12 Y CB 2.400 40.916 38.460 0.094 0.000 1.230 12 Y HN -0.030 nan 8.280 nan 0.000 0.429 13 P HA 0.248 nan 4.420 nan 0.000 0.274 13 P C -1.158 176.169 177.300 0.045 0.000 1.470 13 P CA -0.162 62.899 63.100 -0.065 0.000 1.001 13 P CB 0.115 31.694 31.700 -0.201 0.000 1.332 14 N N 1.041 119.831 118.700 0.149 0.000 3.322 14 N HA 0.038 4.778 4.740 -0.000 0.000 0.290 14 N C 1.057 176.600 175.510 0.054 0.000 1.297 14 N CA -0.155 52.985 53.050 0.150 0.000 1.167 14 N CB -0.168 38.422 38.487 0.172 0.000 1.434 14 N HN 0.277 nan 8.380 nan 0.000 0.526 15 T N -2.967 111.592 114.554 0.009 0.000 3.052 15 T HA -0.210 4.140 4.350 -0.000 0.000 0.270 15 T C 1.043 175.735 174.700 -0.015 0.000 1.147 15 T CA 0.897 62.976 62.100 -0.035 0.000 1.089 15 T CB -0.156 68.680 68.868 -0.053 0.000 0.875 15 T HN 0.423 nan 8.240 nan 0.000 0.541 16 D N 1.737 122.145 120.400 0.014 0.000 2.340 16 D HA 0.013 4.653 4.640 -0.000 0.000 0.220 16 D C 1.390 177.692 176.300 0.004 0.000 1.039 16 D CA 0.050 54.057 54.000 0.011 0.000 0.866 16 D CB -0.230 40.585 40.800 0.026 0.000 0.913 16 D HN 0.791 nan 8.370 nan 0.000 0.523 17 I N -6.035 114.535 120.570 -0.000 0.000 4.050 17 I HA 0.558 4.728 4.170 -0.000 0.000 0.328 17 I C 0.998 177.098 176.117 -0.028 0.000 1.439 17 I CA -0.239 61.055 61.300 -0.011 0.000 1.099 17 I CB 1.188 39.190 38.000 0.002 0.000 1.469 17 I HN 0.008 nan 8.210 nan 0.000 0.572 18 G N 0.887 109.663 108.800 -0.040 0.000 2.481 18 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.200 18 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.200 18 G C -0.265 174.569 174.900 -0.109 0.000 1.012 18 G CA -0.084 44.977 45.100 -0.065 0.000 0.676 18 G HN 0.386 nan 8.290 nan 0.000 0.488 19 D N 3.957 124.301 120.400 -0.094 0.000 2.648 19 D HA 0.321 4.961 4.640 -0.000 0.000 0.229 19 D C -1.216 174.872 176.300 -0.353 0.000 1.119 19 D CA -0.072 53.807 54.000 -0.201 0.000 0.850 19 D CB 1.089 41.875 40.800 -0.024 0.000 1.169 19 D HN 0.325 nan 8.370 nan 0.000 0.489 20 P HA 0.008 nan 4.420 nan 0.000 0.274 20 P C -0.143 176.753 177.300 -0.674 0.000 1.260 20 P CA -0.347 62.337 63.100 -0.694 0.000 0.793 20 P CB 0.416 31.502 31.700 -1.024 0.000 1.048 21 S N -0.789 114.541 115.700 -0.615 0.000 2.815 21 S HA 0.275 4.745 4.470 -0.000 0.000 0.254 21 S C -0.158 174.312 174.600 -0.216 0.000 1.197 21 S CA -0.337 57.669 58.200 -0.324 0.000 1.216 21 S CB -1.565 61.558 63.200 -0.128 0.000 0.871 21 S HN 0.502 nan 8.310 nan 0.000 0.473 22 Y N -4.693 115.586 120.300 -0.035 0.000 2.741 22 Y HA 0.674 5.224 4.550 -0.000 0.000 0.339 22 Y C -3.645 172.345 175.900 0.149 0.000 1.226 22 Y CA -3.139 54.959 58.100 -0.003 0.000 1.072 22 Y CB -0.329 38.130 38.460 -0.003 0.000 1.331 22 Y HN -0.142 nan 8.280 nan 0.000 0.453 23 P HA 0.190 nan 4.420 nan 0.000 0.266 23 P C -0.778 176.908 177.300 0.644 0.000 1.195 23 P CA 0.895 64.192 63.100 0.329 0.000 0.768 23 P CB 0.235 31.930 31.700 -0.010 0.000 0.838 24 H N 1.215 120.584 119.070 0.498 0.000 2.948 24 H HA 0.604 5.160 4.556 -0.000 0.000 0.315 24 H C -0.920 174.631 175.328 0.373 0.000 1.360 24 H CA -1.099 55.240 56.048 0.484 0.000 1.125 24 H CB 0.666 30.624 29.762 0.326 0.000 1.844 24 H HN 0.297 nan 8.280 nan 0.000 0.529 25 I N -1.086 119.626 120.570 0.238 0.000 2.646 25 I HA 0.903 5.073 4.170 -0.000 0.000 0.299 25 I C -0.320 175.874 176.117 0.127 0.000 1.036 25 I CA -0.894 60.403 61.300 -0.005 0.000 1.074 25 I CB 2.344 40.249 38.000 -0.158 0.000 1.258 25 I HN 0.841 nan 8.210 nan 0.000 0.430 26 G N 4.714 113.568 108.800 0.090 0.000 2.660 26 G HA2 0.664 4.623 3.960 -0.000 0.000 0.290 26 G HA3 0.664 4.623 3.960 -0.000 0.000 0.290 26 G C -1.613 173.338 174.900 0.086 0.000 1.432 26 G CA -0.838 44.333 45.100 0.118 0.000 0.807 26 G HN 0.632 nan 8.290 nan 0.000 0.485 27 I N 1.382 121.982 120.570 0.051 0.000 2.362 27 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 27 I C -1.131 174.971 176.117 -0.025 0.000 0.994 27 I CA -0.800 60.525 61.300 0.042 0.000 1.158 27 I CB 1.936 39.961 38.000 0.041 0.000 1.315 27 I HN 0.229 nan 8.210 nan 0.000 0.451 28 D N 7.707 128.141 120.400 0.056 0.000 2.217 28 D HA 0.446 5.085 4.640 -0.000 0.000 0.243 28 D C -0.340 176.006 176.300 0.075 0.000 1.054 28 D CA -0.223 53.805 54.000 0.047 0.000 0.838 28 D CB 2.510 43.421 40.800 0.185 0.000 1.162 28 D HN 0.166 nan 8.370 nan 0.000 0.472 29 I N 2.040 122.609 120.570 -0.001 0.000 2.464 29 I HA 0.138 4.308 4.170 -0.000 0.000 0.277 29 I C 0.612 176.756 176.117 0.044 0.000 1.040 29 I CA -0.540 60.791 61.300 0.052 0.000 1.153 29 I CB 0.643 38.666 38.000 0.038 0.000 1.274 29 I HN 0.464 nan 8.210 nan 0.000 0.469 30 K N 1.440 121.927 120.400 0.145 0.000 3.274 30 K HA -0.194 4.126 4.320 -0.000 0.000 0.300 30 K C 0.218 176.776 176.600 -0.070 0.000 1.230 30 K CA 1.121 57.494 56.287 0.144 0.000 0.884 30 K CB -0.842 31.708 32.500 0.083 0.000 1.242 30 K HN 0.637 nan 8.250 nan 0.000 0.467 31 S N -0.921 114.542 115.700 -0.395 0.000 2.537 31 S HA 0.337 4.807 4.470 -0.000 0.000 0.271 31 S C 0.201 174.077 174.600 -1.207 0.000 1.148 31 S CA -0.390 57.338 58.200 -0.786 0.000 0.868 31 S CB 2.226 65.212 63.200 -0.356 0.000 1.115 31 S HN 0.091 nan 8.310 nan 0.000 0.461 32 V N 3.929 123.061 119.914 -1.302 0.000 2.970 32 V HA 0.207 4.327 4.120 -0.000 0.000 0.260 32 V C 0.958 176.890 176.094 -0.269 0.000 1.100 32 V CA 1.261 63.143 62.300 -0.696 0.000 1.122 32 V CB -0.543 31.122 31.823 -0.264 0.000 0.721 32 V HN 0.728 nan 8.190 nan 0.000 0.483 33 R N 1.653 121.993 120.500 -0.267 0.000 2.429 33 R HA 0.246 4.585 4.340 -0.000 0.000 0.302 33 R C 0.499 176.720 176.300 -0.131 0.000 1.268 33 R CA -0.067 55.946 56.100 -0.145 0.000 1.090 33 R CB 0.256 30.479 30.300 -0.128 0.000 1.102 33 R HN 0.389 nan 8.270 nan 0.000 0.522 34 S N 2.728 118.382 115.700 -0.077 0.000 2.571 34 S HA -0.070 4.400 4.470 -0.000 0.000 0.298 34 S C 1.215 175.740 174.600 -0.126 0.000 1.280 34 S CA -0.081 58.076 58.200 -0.071 0.000 1.052 34 S CB 0.623 63.831 63.200 0.013 0.000 0.799 34 S HN 0.455 nan 8.310 nan 0.000 0.501 35 K N 1.563 121.821 120.400 -0.235 0.000 2.103 35 K HA 0.088 4.408 4.320 -0.000 0.000 0.204 35 K C 0.676 177.152 176.600 -0.207 0.000 1.052 35 K CA 1.122 57.201 56.287 -0.346 0.000 0.945 35 K CB -0.017 31.930 32.500 -0.921 0.000 0.722 35 K HN 0.624 nan 8.250 nan 0.000 0.443 36 K N 0.587 120.897 120.400 -0.149 0.000 2.525 36 K HA 0.162 4.482 4.320 -0.000 0.000 0.254 36 K C -0.946 175.684 176.600 0.049 0.000 0.934 36 K CA -0.301 55.990 56.287 0.006 0.000 0.802 36 K CB 1.771 34.336 32.500 0.108 0.000 1.295 36 K HN 0.039 nan 8.250 nan 0.000 0.433 37 T N -0.646 113.957 114.554 0.082 0.000 2.807 37 T HA 0.927 5.277 4.350 -0.000 0.000 0.277 37 T C -0.882 173.920 174.700 0.170 0.000 1.006 37 T CA -0.854 61.331 62.100 0.142 0.000 1.006 37 T CB 1.813 70.755 68.868 0.123 0.000 1.274 37 T HN 0.678 nan 8.240 nan 0.000 0.569 38 A N 0.745 123.712 122.820 0.245 0.000 2.530 38 A HA 0.608 4.928 4.320 -0.000 0.000 0.297 38 A C -0.567 177.223 177.584 0.343 0.000 1.059 38 A CA -0.928 51.252 52.037 0.238 0.000 0.782 38 A CB 1.009 20.108 19.000 0.166 0.000 1.301 38 A HN 1.041 nan 8.150 nan 0.000 0.394 39 K N 1.098 121.676 120.400 0.296 0.000 2.511 39 K HA 0.159 4.479 4.320 -0.000 0.000 0.280 39 K C -0.764 176.017 176.600 0.303 0.000 1.008 39 K CA 0.687 57.101 56.287 0.211 0.000 1.050 39 K CB 0.316 32.659 32.500 -0.263 0.000 0.889 39 K HN 0.708 nan 8.250 nan 0.000 0.484 40 W N 5.629 127.016 121.300 0.145 0.000 2.715 40 W HA 0.325 4.985 4.660 -0.000 0.000 0.331 40 W C -0.990 175.599 176.519 0.117 0.000 1.031 40 W CA -1.084 56.339 57.345 0.131 0.000 1.237 40 W CB 0.829 30.379 29.460 0.150 0.000 1.378 40 W HN 0.513 nan 8.180 nan 0.000 0.454 41 N N 7.047 125.741 118.700 -0.010 0.000 3.210 41 N HA -0.031 4.709 4.740 -0.000 0.000 0.314 41 N C 0.752 175.979 175.510 -0.472 0.000 1.291 41 N CA 0.101 53.032 53.050 -0.197 0.000 1.202 41 N CB -0.080 38.382 38.487 -0.042 0.000 1.475 41 N HN 0.447 nan 8.380 nan 0.000 0.554 42 M N 0.882 119.796 119.600 -1.143 0.000 2.219 42 M HA -0.131 4.349 4.480 -0.000 0.000 0.340 42 M C -0.286 175.696 176.300 -0.530 0.000 1.135 42 M CA 1.195 55.771 55.300 -1.207 0.000 0.976 42 M CB 0.108 31.809 32.600 -1.498 0.000 1.713 42 M HN 0.314 nan 8.290 nan 0.000 0.457 43 Q N 3.808 123.340 119.800 -0.447 0.000 2.320 43 Q HA 0.279 4.619 4.340 -0.000 0.000 0.268 43 Q C -0.658 175.215 176.000 -0.212 0.000 1.023 43 Q CA -0.533 54.941 55.803 -0.549 0.000 0.744 43 Q CB 1.366 29.417 28.738 -1.145 0.000 1.246 43 Q HN 0.661 nan 8.270 nan 0.000 0.462 44 N N 1.026 119.651 118.700 -0.124 0.000 2.470 44 N HA 0.103 4.843 4.740 -0.000 0.000 0.268 44 N C 0.671 176.179 175.510 -0.004 0.000 1.136 44 N CA 1.590 54.630 53.050 -0.016 0.000 0.961 44 N CB 0.896 39.370 38.487 -0.022 0.000 1.067 44 N HN 0.926 nan 8.380 nan 0.000 0.468 45 G N 2.540 111.374 108.800 0.056 0.000 2.195 45 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.246 45 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.246 45 G C -0.216 174.720 174.900 0.060 0.000 0.984 45 G CA -0.032 45.100 45.100 0.052 0.000 0.633 45 G HN 0.561 nan 8.290 nan 0.000 0.525 46 K N 0.812 121.256 120.400 0.073 0.000 2.182 46 K HA 0.623 4.943 4.320 -0.000 0.000 0.262 46 K C 0.379 177.120 176.600 0.235 0.000 0.957 46 K CA -0.695 55.656 56.287 0.106 0.000 0.842 46 K CB 2.298 34.791 32.500 -0.012 0.000 1.099 46 K HN 0.104 nan 8.250 nan 0.000 0.438 47 V N 2.348 122.339 119.914 0.129 0.000 2.572 47 V HA 0.246 4.365 4.120 -0.000 0.000 0.291 47 V C 1.037 177.040 176.094 -0.152 0.000 1.039 47 V CA 0.042 62.332 62.300 -0.016 0.000 1.055 47 V CB 0.798 32.605 31.823 -0.026 0.000 0.969 47 V HN 0.887 nan 8.190 nan 0.000 0.482 48 G N 3.377 111.708 108.800 -0.782 0.000 2.735 48 G HA2 0.727 4.687 3.960 -0.000 0.000 0.301 48 G HA3 0.727 4.687 3.960 -0.000 0.000 0.301 48 G C -0.833 173.367 174.900 -1.168 0.000 1.279 48 G CA -0.505 43.821 45.100 -1.290 0.000 1.019 48 G HN 0.590 nan 8.290 nan 0.000 0.497 49 T N -0.339 113.791 114.554 -0.705 0.000 2.916 49 T HA 0.662 5.012 4.350 -0.000 0.000 0.298 49 T C -0.553 174.037 174.700 -0.183 0.000 1.031 49 T CA -0.087 61.805 62.100 -0.347 0.000 0.993 49 T CB 1.669 70.418 68.868 -0.199 0.000 1.045 49 T HN 1.007 nan 8.240 nan 0.000 0.454 50 A N 2.575 125.203 122.820 -0.320 0.000 2.343 50 A HA 0.740 5.060 4.320 -0.000 0.000 0.316 50 A C -1.087 176.342 177.584 -0.259 0.000 1.104 50 A CA -0.587 51.204 52.037 -0.410 0.000 0.768 50 A CB 0.957 19.381 19.000 -0.961 0.000 1.213 50 A HN 0.867 nan 8.150 nan 0.000 0.456 51 H N 2.466 121.425 119.070 -0.184 0.000 2.658 51 H HA 0.599 5.155 4.556 -0.000 0.000 0.337 51 H C -1.885 173.404 175.328 -0.065 0.000 1.009 51 H CA -0.353 55.635 56.048 -0.099 0.000 1.231 51 H CB 1.181 30.894 29.762 -0.081 0.000 1.508 51 H HN 0.500 nan 8.280 nan 0.000 0.517 52 I N 6.685 127.137 120.570 -0.198 0.000 2.509 52 I HA 0.341 4.510 4.170 -0.000 0.000 0.293 52 I C 0.072 176.125 176.117 -0.107 0.000 1.020 52 I CA -0.527 60.737 61.300 -0.060 0.000 1.088 52 I CB 1.734 39.704 38.000 -0.049 0.000 1.267 52 I HN 0.455 nan 8.210 nan 0.000 0.430 53 I N 2.606 123.144 120.570 -0.054 0.000 3.074 53 I HA 0.745 4.915 4.170 -0.000 0.000 0.310 53 I C -1.763 174.208 176.117 -0.243 0.000 1.153 53 I CA -1.083 60.111 61.300 -0.178 0.000 0.993 53 I CB 2.680 40.646 38.000 -0.058 0.000 1.237 53 I HN 0.592 nan 8.210 nan 0.000 0.443 54 Y N 3.126 123.060 120.300 -0.611 0.000 2.465 54 Y HA 0.480 5.030 4.550 -0.000 0.000 0.323 54 Y C -2.061 173.605 175.900 -0.390 0.000 1.191 54 Y CA -0.717 57.060 58.100 -0.538 0.000 1.082 54 Y CB 1.605 39.574 38.460 -0.818 0.000 1.334 54 Y HN 0.975 nan 8.280 nan 0.000 0.449 55 N N 0.650 118.715 118.700 -1.058 0.000 2.284 55 N HA 0.378 5.118 4.740 -0.000 0.000 0.289 55 N C -0.413 174.623 175.510 -0.789 0.000 1.179 55 N CA -0.234 52.419 53.050 -0.662 0.000 0.774 55 N CB 1.909 40.183 38.487 -0.355 0.000 1.548 55 N HN 0.448 nan 8.380 nan 0.000 0.473 56 S N -0.093 115.407 115.700 -0.334 0.000 2.481 56 S HA -0.052 4.417 4.470 -0.000 0.000 0.231 56 S C 1.285 175.795 174.600 -0.149 0.000 0.996 56 S CA 0.581 58.685 58.200 -0.160 0.000 0.942 56 S CB -0.474 62.736 63.200 0.017 0.000 0.768 56 S HN 0.366 nan 8.310 nan 0.000 0.520 57 V N 2.618 122.431 119.914 -0.170 0.000 2.283 57 V HA -0.099 4.021 4.120 -0.000 0.000 0.243 57 V C 2.167 178.181 176.094 -0.134 0.000 1.039 57 V CA 2.054 64.280 62.300 -0.124 0.000 1.016 57 V CB -0.564 31.191 31.823 -0.113 0.000 0.650 57 V HN 0.476 nan 8.190 nan 0.000 0.449 58 D N -0.689 119.599 120.400 -0.186 0.000 2.327 58 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 58 D C 0.838 177.035 176.300 -0.171 0.000 0.989 58 D CA 0.150 54.053 54.000 -0.163 0.000 0.873 58 D CB -0.069 40.633 40.800 -0.163 0.000 0.955 58 D HN 0.410 nan 8.370 nan 0.000 0.515 59 K N 0.529 120.766 120.400 -0.272 0.000 3.148 59 K HA -0.225 4.094 4.320 -0.000 0.000 0.267 59 K C 0.178 176.764 176.600 -0.023 0.000 0.996 59 K CA 0.329 56.520 56.287 -0.161 0.000 0.737 59 K CB -1.197 31.296 32.500 -0.012 0.000 1.308 59 K HN 0.148 nan 8.250 nan 0.000 0.470 60 R N 1.283 121.710 120.500 -0.121 0.000 2.561 60 R HA 0.412 4.752 4.340 -0.000 0.000 0.297 60 R C -1.383 175.020 176.300 0.172 0.000 0.969 60 R CA -0.942 55.175 56.100 0.028 0.000 0.879 60 R CB 1.044 31.320 30.300 -0.040 0.000 1.178 60 R HN 0.118 nan 8.270 nan 0.000 0.445 61 L N 3.056 124.459 121.223 0.300 0.000 2.265 61 L HA 0.462 4.802 4.340 -0.000 0.000 0.289 61 L C -1.245 175.745 176.870 0.200 0.000 1.033 61 L CA 0.268 55.304 54.840 0.328 0.000 0.814 61 L CB 1.689 43.949 42.059 0.335 0.000 1.203 61 L HN 0.573 nan 8.230 nan 0.000 0.423 62 S N 3.435 119.215 115.700 0.134 0.000 2.566 62 S HA 0.983 5.452 4.470 -0.000 0.000 0.298 62 S C -0.837 173.821 174.600 0.097 0.000 1.083 62 S CA -0.441 57.819 58.200 0.100 0.000 0.978 62 S CB 1.872 65.105 63.200 0.055 0.000 1.073 62 S HN 0.912 nan 8.310 nan 0.000 0.491 63 A N 1.422 124.292 122.820 0.083 0.000 2.515 63 A HA 0.820 5.140 4.320 -0.000 0.000 0.298 63 A C -1.459 176.144 177.584 0.031 0.000 1.059 63 A CA -0.694 51.381 52.037 0.064 0.000 0.698 63 A CB 1.269 20.306 19.000 0.062 0.000 1.289 63 A HN 0.667 nan 8.150 nan 0.000 0.404 64 V N 1.013 120.938 119.914 0.019 0.000 2.638 64 V HA 0.691 4.811 4.120 -0.000 0.000 0.306 64 V C -0.667 175.391 176.094 -0.060 0.000 1.052 64 V CA -0.677 61.616 62.300 -0.012 0.000 0.885 64 V CB 1.576 33.392 31.823 -0.012 0.000 0.999 64 V HN 0.747 nan 8.190 nan 0.000 0.424 65 V N 3.397 123.255 119.914 -0.092 0.000 2.531 65 V HA 0.860 4.980 4.120 -0.000 0.000 0.301 65 V C -0.083 175.991 176.094 -0.033 0.000 1.034 65 V CA -0.147 62.070 62.300 -0.138 0.000 0.865 65 V CB 1.942 33.535 31.823 -0.383 0.000 0.995 65 V HN 1.134 nan 8.190 nan 0.000 0.424 66 S N 4.008 119.667 115.700 -0.069 0.000 2.638 66 S HA 0.843 5.312 4.470 -0.000 0.000 0.274 66 S C -1.678 172.819 174.600 -0.171 0.000 1.157 66 S CA -0.761 57.435 58.200 -0.007 0.000 0.826 66 S CB 1.985 65.195 63.200 0.016 0.000 1.139 66 S HN 0.413 nan 8.310 nan 0.000 0.474 67 Y N 0.065 120.417 120.300 0.086 0.000 2.499 67 Y HA 0.571 5.121 4.550 -0.000 0.000 0.347 67 Y C -2.583 173.326 175.900 0.016 0.000 0.987 67 Y CA -2.204 55.918 58.100 0.037 0.000 1.044 67 Y CB 1.738 40.234 38.460 0.060 0.000 1.245 67 Y HN 0.482 nan 8.280 nan 0.000 0.461 68 P HA 0.019 nan 4.420 nan 0.000 0.261 68 P C -0.318 177.031 177.300 0.083 0.000 1.183 68 P CA 1.193 64.341 63.100 0.082 0.000 0.761 68 P CB 0.178 31.913 31.700 0.058 0.000 0.785 69 N N -0.630 118.105 118.700 0.059 0.000 2.825 69 N HA -0.240 4.500 4.740 -0.000 0.000 0.206 69 N C 0.465 176.008 175.510 0.055 0.000 1.057 69 N CA 0.898 53.975 53.050 0.045 0.000 1.343 69 N CB -1.330 37.177 38.487 0.033 0.000 0.942 69 N HN 0.528 nan 8.380 nan 0.000 0.562 70 A N 1.259 124.132 122.820 0.089 0.000 2.251 70 A HA 0.389 4.708 4.320 -0.000 0.000 0.278 70 A C 0.325 177.971 177.584 0.102 0.000 1.206 70 A CA 0.451 52.546 52.037 0.096 0.000 0.822 70 A CB 0.225 19.312 19.000 0.145 0.000 1.187 70 A HN 0.327 nan 8.150 nan 0.000 0.504 71 D N -0.701 119.763 120.400 0.106 0.000 2.511 71 D HA 0.519 5.159 4.640 -0.000 0.000 0.276 71 D C -0.548 175.830 176.300 0.131 0.000 1.220 71 D CA -0.407 53.649 54.000 0.093 0.000 1.077 71 D CB 0.136 40.977 40.800 0.069 0.000 1.126 71 D HN 0.234 nan 8.370 nan 0.000 0.583 72 S N -1.171 114.590 115.700 0.100 0.000 2.503 72 S HA 0.687 5.157 4.470 -0.000 0.000 0.301 72 S C -0.501 174.166 174.600 0.112 0.000 1.087 72 S CA -0.904 57.357 58.200 0.101 0.000 1.042 72 S CB 1.616 64.843 63.200 0.046 0.000 1.043 72 S HN 0.686 nan 8.310 nan 0.000 0.489 73 A N 2.519 125.420 122.820 0.134 0.000 2.290 73 A HA 0.746 5.066 4.320 -0.000 0.000 0.310 73 A C -0.032 177.586 177.584 0.055 0.000 1.202 73 A CA -0.481 51.634 52.037 0.129 0.000 0.837 73 A CB 0.327 19.449 19.000 0.203 0.000 1.139 73 A HN 0.663 nan 8.150 nan 0.000 0.509 74 T N 0.952 115.542 114.554 0.060 0.000 2.900 74 T HA 0.646 4.996 4.350 -0.000 0.000 0.295 74 T C -1.071 173.666 174.700 0.063 0.000 1.044 74 T CA -0.528 61.598 62.100 0.044 0.000 0.995 74 T CB 1.642 70.532 68.868 0.036 0.000 1.072 74 T HN 1.211 nan 8.240 nan 0.000 0.473 75 V N 1.385 121.338 119.914 0.065 0.000 2.891 75 V HA 0.776 4.896 4.120 -0.000 0.000 0.304 75 V C -1.497 174.660 176.094 0.105 0.000 1.171 75 V CA -0.229 62.125 62.300 0.090 0.000 0.943 75 V CB 2.342 34.224 31.823 0.097 0.000 1.037 75 V HN 0.966 nan 8.190 nan 0.000 0.427 76 S N 4.777 120.553 115.700 0.127 0.000 2.569 76 S HA 0.823 5.293 4.470 -0.000 0.000 0.280 76 S C -1.989 172.749 174.600 0.230 0.000 1.111 76 S CA -0.457 57.832 58.200 0.148 0.000 0.887 76 S CB 1.902 65.156 63.200 0.090 0.000 1.095 76 S HN 0.912 nan 8.310 nan 0.000 0.476 77 Y N 1.329 121.675 120.300 0.077 0.000 2.441 77 Y HA 0.324 4.874 4.550 -0.000 0.000 0.334 77 Y C -1.625 174.326 175.900 0.085 0.000 1.061 77 Y CA -0.888 57.257 58.100 0.075 0.000 1.032 77 Y CB 1.242 39.752 38.460 0.083 0.000 1.266 77 Y HN 0.560 nan 8.280 nan 0.000 0.441 78 D N 5.345 125.432 120.400 -0.521 0.000 2.336 78 D HA 0.357 4.997 4.640 -0.000 0.000 0.249 78 D C -1.037 175.016 176.300 -0.412 0.000 1.213 78 D CA 0.438 54.233 54.000 -0.342 0.000 0.870 78 D CB 1.806 42.445 40.800 -0.269 0.000 1.076 78 D HN 0.333 nan 8.370 nan 0.000 0.483 79 V N 2.379 122.255 119.914 -0.064 0.000 2.777 79 V HA 0.144 4.264 4.120 -0.000 0.000 0.306 79 V C -1.536 174.632 176.094 0.123 0.000 1.112 79 V CA -0.900 61.428 62.300 0.047 0.000 0.917 79 V CB 2.542 34.498 31.823 0.221 0.000 1.018 79 V HN 0.306 nan 8.190 nan 0.000 0.426 80 D N 4.886 125.321 120.400 0.058 0.000 2.365 80 D HA 0.322 4.962 4.640 -0.000 0.000 0.237 80 D C 1.163 177.455 176.300 -0.013 0.000 1.190 80 D CA -0.080 53.948 54.000 0.047 0.000 0.867 80 D CB 1.096 41.883 40.800 -0.021 0.000 1.050 80 D HN 0.567 nan 8.370 nan 0.000 0.491 81 L N 2.678 123.895 121.223 -0.010 0.000 2.456 81 L HA -0.014 4.326 4.340 -0.000 0.000 0.224 81 L C 2.172 178.842 176.870 -0.332 0.000 1.148 81 L CA 1.232 55.999 54.840 -0.122 0.000 0.825 81 L CB -0.637 41.317 42.059 -0.175 0.000 0.937 81 L HN 0.571 nan 8.230 nan 0.000 0.450 82 D N -0.084 120.008 120.400 -0.513 0.000 2.264 82 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 82 D C 1.481 177.343 176.300 -0.730 0.000 0.966 82 D CA 1.042 54.357 54.000 -1.141 0.000 0.864 82 D CB -0.262 40.000 40.800 -0.897 0.000 0.933 82 D HN 0.403 nan 8.370 nan 0.000 0.499 83 N N -0.503 117.999 118.700 -0.331 0.000 2.214 83 N HA 0.171 4.911 4.740 -0.000 0.000 0.214 83 N C 0.869 176.344 175.510 -0.059 0.000 1.132 83 N CA 0.207 53.164 53.050 -0.155 0.000 0.856 83 N CB 1.909 40.340 38.487 -0.093 0.000 1.020 83 N HN 0.416 nan 8.380 nan 0.000 0.509 84 V N -0.395 119.488 119.914 -0.051 0.000 3.350 84 V HA 0.297 4.417 4.120 -0.000 0.000 0.246 84 V C 0.498 176.644 176.094 0.086 0.000 1.363 84 V CA 0.413 62.731 62.300 0.030 0.000 1.162 84 V CB 0.870 32.718 31.823 0.041 0.000 0.947 84 V HN 0.031 nan 8.190 nan 0.000 0.454 85 L N 1.856 123.153 121.223 0.123 0.000 2.319 85 L HA 0.554 4.894 4.340 -0.000 0.000 0.267 85 L C -2.472 174.688 176.870 0.483 0.000 1.011 85 L CA -1.879 53.113 54.840 0.253 0.000 0.818 85 L CB 2.284 44.498 42.059 0.257 0.000 1.316 85 L HN 0.020 nan 8.230 nan 0.000 0.432 86 P HA 0.062 nan 4.420 nan 0.000 0.274 86 P C 0.049 177.497 177.300 0.247 0.000 1.256 86 P CA -0.314 63.001 63.100 0.359 0.000 0.795 86 P CB 1.091 32.909 31.700 0.197 0.000 1.038 87 E N 0.087 120.167 120.200 -0.200 0.000 2.085 87 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 87 E C -0.288 175.971 176.600 -0.568 0.000 0.994 87 E CA 1.133 56.980 56.400 -0.921 0.000 0.801 87 E CB -0.027 29.203 29.700 -0.783 0.000 0.743 87 E HN 0.401 nan 8.360 nan 0.000 0.453 88 W N 0.577 121.744 121.300 -0.222 0.000 2.478 88 W HA 0.395 5.055 4.660 -0.000 0.000 0.318 88 W C -0.337 176.143 176.519 -0.065 0.000 1.062 88 W CA -0.822 56.433 57.345 -0.150 0.000 1.210 88 W CB 1.384 30.727 29.460 -0.195 0.000 1.325 88 W HN -0.156 nan 8.180 nan 0.000 0.496 89 V N 0.656 120.659 119.914 0.149 0.000 3.105 89 V HA 0.735 4.854 4.120 -0.000 0.000 0.311 89 V C -1.074 175.044 176.094 0.039 0.000 1.287 89 V CA -1.821 60.525 62.300 0.078 0.000 1.066 89 V CB 2.178 34.026 31.823 0.041 0.000 1.105 89 V HN 0.519 nan 8.190 nan 0.000 0.462 90 R N -0.102 120.374 120.500 -0.039 0.000 2.628 90 R HA 0.805 5.145 4.340 -0.000 0.000 0.288 90 R C -1.151 175.001 176.300 -0.247 0.000 0.980 90 R CA -0.420 55.625 56.100 -0.091 0.000 0.891 90 R CB 2.236 32.489 30.300 -0.079 0.000 1.188 90 R HN 1.112 nan 8.270 nan 0.000 0.450 91 V N 0.117 119.856 119.914 -0.292 0.000 2.769 91 V HA 1.045 5.165 4.120 -0.000 0.000 0.312 91 V C 0.023 175.859 176.094 -0.430 0.000 1.058 91 V CA -0.215 61.780 62.300 -0.509 0.000 0.952 91 V CB 1.542 33.056 31.823 -0.515 0.000 1.019 91 V HN 0.895 nan 8.190 nan 0.000 0.445 92 G N 1.945 110.198 108.800 -0.912 0.000 2.489 92 G HA2 0.589 4.549 3.960 -0.000 0.000 0.305 92 G HA3 0.589 4.549 3.960 -0.000 0.000 0.305 92 G C -1.944 172.479 174.900 -0.795 0.000 1.311 92 G CA -1.010 43.692 45.100 -0.663 0.000 0.813 92 G HN 0.871 nan 8.290 nan 0.000 0.480 93 L N 0.475 121.400 121.223 -0.497 0.000 2.362 93 L HA 0.802 5.142 4.340 -0.000 0.000 0.271 93 L C 0.016 176.859 176.870 -0.045 0.000 1.002 93 L CA -0.873 53.742 54.840 -0.375 0.000 0.818 93 L CB 2.158 43.757 42.059 -0.767 0.000 1.298 93 L HN 0.609 nan 8.230 nan 0.000 0.420 94 S N 1.444 117.105 115.700 -0.064 0.000 2.595 94 S HA 0.964 5.434 4.470 -0.000 0.000 0.281 94 S C -1.391 173.123 174.600 -0.142 0.000 1.117 94 S CA -0.133 57.986 58.200 -0.135 0.000 0.873 94 S CB 2.111 65.122 63.200 -0.316 0.000 1.108 94 S HN 0.847 nan 8.310 nan 0.000 0.477 95 A N 1.542 124.285 122.820 -0.128 0.000 2.608 95 A HA 0.878 5.198 4.320 -0.000 0.000 0.292 95 A C -0.746 176.793 177.584 -0.075 0.000 1.066 95 A CA -0.220 51.766 52.037 -0.085 0.000 0.676 95 A CB 1.099 20.061 19.000 -0.062 0.000 1.277 95 A HN 1.842 nan 8.150 nan 0.000 0.413 96 S N -0.645 115.027 115.700 -0.046 0.000 2.625 96 S HA 0.932 5.402 4.470 -0.000 0.000 0.271 96 S C -0.471 174.115 174.600 -0.023 0.000 1.161 96 S CA 0.112 58.286 58.200 -0.044 0.000 0.820 96 S CB 1.479 64.647 63.200 -0.054 0.000 1.137 96 S HN 2.230 nan 8.310 nan 0.000 0.470 97 T N -2.216 112.320 114.554 -0.030 0.000 2.865 97 T HA 0.929 5.279 4.350 -0.000 0.000 0.294 97 T C 0.367 175.035 174.700 -0.052 0.000 1.119 97 T CA -0.212 61.872 62.100 -0.027 0.000 1.007 97 T CB 1.252 70.113 68.868 -0.012 0.000 1.225 97 T HN 1.421 nan 8.240 nan 0.000 0.515 98 G N -0.183 108.573 108.800 -0.074 0.000 3.481 98 G HA2 0.415 4.375 3.960 -0.000 0.000 0.180 98 G HA3 0.415 4.375 3.960 -0.000 0.000 0.180 98 G C 0.379 175.188 174.900 -0.151 0.000 1.345 98 G CA 0.080 45.117 45.100 -0.105 0.000 1.104 98 G HN 0.756 nan 8.290 nan 0.000 0.749 99 L N -0.162 120.911 121.223 -0.250 0.000 2.056 99 L HA 0.382 4.722 4.340 -0.000 0.000 0.207 99 L C 0.262 176.837 176.870 -0.493 0.000 1.078 99 L CA 0.882 55.470 54.840 -0.421 0.000 0.749 99 L CB -0.651 41.037 42.059 -0.619 0.000 0.901 99 L HN 0.302 nan 8.230 nan 0.000 0.433 100 Y N 0.700 120.934 120.300 -0.111 0.000 2.496 100 Y HA 0.567 5.117 4.550 -0.000 0.000 0.331 100 Y C 0.281 176.152 175.900 -0.049 0.000 1.140 100 Y CA -1.299 56.765 58.100 -0.061 0.000 1.166 100 Y CB 0.973 39.427 38.460 -0.010 0.000 1.249 100 Y HN -0.031 nan 8.280 nan 0.000 0.479 101 K N 0.721 121.227 120.400 0.177 0.000 2.466 101 K HA 0.731 5.050 4.320 -0.000 0.000 0.260 101 K C -1.423 175.245 176.600 0.113 0.000 1.011 101 K CA -0.868 55.479 56.287 0.101 0.000 0.871 101 K CB 2.961 35.496 32.500 0.057 0.000 1.404 101 K HN 0.864 nan 8.250 nan 0.000 0.450 102 E N -0.833 119.419 120.200 0.087 0.000 2.429 102 E HA 0.291 4.641 4.350 -0.000 0.000 0.280 102 E C -1.259 175.388 176.600 0.079 0.000 1.068 102 E CA -0.984 55.472 56.400 0.093 0.000 0.837 102 E CB 1.240 31.007 29.700 0.111 0.000 1.357 102 E HN 0.656 nan 8.360 nan 0.000 0.455 103 T N -0.641 113.966 114.554 0.088 0.000 2.882 103 T HA 0.479 4.828 4.350 -0.000 0.000 0.287 103 T C -0.416 174.344 174.700 0.101 0.000 0.992 103 T CA -0.833 61.315 62.100 0.079 0.000 1.076 103 T CB 0.385 69.302 68.868 0.081 0.000 0.961 103 T HN 0.469 nan 8.240 nan 0.000 0.490 104 N N 1.597 120.343 118.700 0.076 0.000 3.012 104 N HA 0.297 5.037 4.740 -0.000 0.000 0.270 104 N C -0.985 174.571 175.510 0.076 0.000 1.469 104 N CA -0.563 52.539 53.050 0.086 0.000 0.928 104 N CB 1.078 39.586 38.487 0.036 0.000 1.219 104 N HN 0.612 nan 8.380 nan 0.000 0.492 105 T N 1.546 116.175 114.554 0.125 0.000 2.780 105 T HA 0.328 4.678 4.350 -0.000 0.000 0.294 105 T C 0.255 175.057 174.700 0.169 0.000 0.949 105 T CA -0.238 61.928 62.100 0.110 0.000 1.074 105 T CB 0.861 69.800 68.868 0.117 0.000 0.910 105 T HN 0.129 nan 8.240 nan 0.000 0.501 106 I N 4.516 125.150 120.570 0.106 0.000 2.354 106 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 106 I C 0.372 176.641 176.117 0.252 0.000 0.989 106 I CA -0.596 60.816 61.300 0.187 0.000 1.188 106 I CB 1.488 39.510 38.000 0.037 0.000 1.342 106 I HN 0.538 nan 8.210 nan 0.000 0.457 107 L N 4.521 125.939 121.223 0.325 0.000 2.463 107 L HA 0.145 4.485 4.340 -0.000 0.000 0.219 107 L C 0.699 177.821 176.870 0.419 0.000 1.088 107 L CA 0.573 55.610 54.840 0.328 0.000 0.849 107 L CB -0.166 42.022 42.059 0.216 0.000 1.012 107 L HN 0.787 nan 8.230 nan 0.000 0.468 108 S N -2.733 113.264 115.700 0.494 0.000 2.565 108 S HA 0.509 4.979 4.470 -0.000 0.000 0.274 108 S C -2.074 172.936 174.600 0.684 0.000 1.144 108 S CA -0.805 57.698 58.200 0.504 0.000 0.849 108 S CB 1.344 64.731 63.200 0.312 0.000 1.103 108 S HN 0.078 nan 8.310 nan 0.000 0.455 109 W N 1.962 123.546 121.300 0.474 0.000 3.259 109 W HA 0.754 5.414 4.660 -0.000 0.000 0.331 109 W C -1.599 175.159 176.519 0.398 0.000 1.144 109 W CA -0.405 57.250 57.345 0.517 0.000 1.227 109 W CB 1.737 31.592 29.460 0.658 0.000 1.371 109 W HN 0.895 nan 8.180 nan 0.000 0.491 110 S N 4.885 120.752 115.700 0.277 0.000 2.570 110 S HA 0.835 5.304 4.470 -0.000 0.000 0.286 110 S C -1.835 172.548 174.600 -0.362 0.000 1.099 110 S CA -0.557 57.535 58.200 -0.181 0.000 0.913 110 S CB 2.295 65.477 63.200 -0.030 0.000 1.085 110 S HN 0.352 nan 8.310 nan 0.000 0.480 111 F N 0.900 120.251 119.950 -1.000 0.000 2.650 111 F HA 0.599 5.126 4.527 -0.000 0.000 0.310 111 F C -1.338 174.090 175.800 -0.620 0.000 1.112 111 F CA 0.027 57.511 58.000 -0.859 0.000 0.986 111 F CB 1.781 39.981 39.000 -1.334 0.000 1.285 111 F HN 0.523 nan 8.300 nan 0.000 0.440 112 T N 3.397 117.316 114.554 -1.059 0.000 3.071 112 T HA 0.532 4.882 4.350 -0.000 0.000 0.311 112 T C -1.487 172.796 174.700 -0.694 0.000 1.042 112 T CA -0.775 60.987 62.100 -0.564 0.000 1.028 112 T CB 1.597 70.323 68.868 -0.237 0.000 1.068 112 T HN 0.622 nan 8.240 nan 0.000 0.451 113 S N 2.636 118.145 115.700 -0.319 0.000 2.536 113 S HA 0.789 5.259 4.470 -0.000 0.000 0.287 113 S C -1.486 173.110 174.600 -0.007 0.000 1.101 113 S CA -0.763 57.386 58.200 -0.086 0.000 0.950 113 S CB 0.866 64.157 63.200 0.153 0.000 1.056 113 S HN 0.608 nan 8.310 nan 0.000 0.481 114 K N 2.215 122.624 120.400 0.014 0.000 2.498 114 K HA 0.623 4.943 4.320 -0.000 0.000 0.254 114 K C -2.014 174.582 176.600 -0.007 0.000 0.933 114 K CA -0.771 55.512 56.287 -0.008 0.000 0.806 114 K CB 1.920 34.398 32.500 -0.038 0.000 1.301 114 K HN 0.413 nan 8.250 nan 0.000 0.432 115 L N 2.297 123.500 121.223 -0.032 0.000 2.439 115 L HA 0.418 4.758 4.340 -0.000 0.000 0.270 115 L C -0.979 175.863 176.870 -0.047 0.000 0.972 115 L CA -0.321 54.486 54.840 -0.056 0.000 0.836 115 L CB 1.855 43.832 42.059 -0.137 0.000 1.255 115 L HN 0.476 nan 8.230 nan 0.000 0.404 116 K N 1.909 122.286 120.400 -0.038 0.000 2.221 116 K HA 0.830 5.150 4.320 -0.000 0.000 0.258 116 K C -0.712 175.877 176.600 -0.019 0.000 0.944 116 K CA -0.303 55.966 56.287 -0.030 0.000 0.823 116 K CB 1.433 33.910 32.500 -0.039 0.000 1.113 116 K HN 0.704 nan 8.250 nan 0.000 0.431 117 S N 1.252 116.948 115.700 -0.007 0.000 2.855 117 S HA 0.277 4.747 4.470 -0.000 0.000 0.308 117 S C -0.347 174.261 174.600 0.013 0.000 1.077 117 S CA -0.937 57.265 58.200 0.004 0.000 0.896 117 S CB 0.547 63.752 63.200 0.008 0.000 1.339 117 S HN 0.665 nan 8.310 nan 0.000 0.602 118 N N 2.419 121.131 118.700 0.020 0.000 3.117 118 N HA 0.161 4.901 4.740 -0.000 0.000 0.323 118 N C -1.042 174.483 175.510 0.025 0.000 1.245 118 N CA 0.247 53.310 53.050 0.022 0.000 1.191 118 N CB -0.579 37.924 38.487 0.026 0.000 1.451 118 N HN 0.285 nan 8.380 nan 0.000 0.555 119 S N -0.730 114.986 115.700 0.026 0.000 2.582 119 S HA 0.120 4.590 4.470 -0.000 0.000 0.287 119 S C -0.267 174.359 174.600 0.042 0.000 1.146 119 S CA -0.834 57.386 58.200 0.034 0.000 0.941 119 S CB 1.481 64.703 63.200 0.038 0.000 1.115 119 S HN 0.111 nan 8.310 nan 0.000 0.458 120 T N 4.061 118.644 114.554 0.048 0.000 2.829 120 T HA 0.143 4.492 4.350 -0.000 0.000 0.293 120 T C 0.839 175.625 174.700 0.144 0.000 0.970 120 T CA 0.951 63.093 62.100 0.069 0.000 1.168 120 T CB -0.275 68.629 68.868 0.060 0.000 0.911 120 T HN 0.850 nan 8.240 nan 0.000 0.535 121 H N 1.005 120.073 119.070 -0.004 0.000 3.237 121 H HA -0.125 4.431 4.556 -0.000 0.000 0.231 121 H C -0.371 174.956 175.328 -0.002 0.000 1.148 121 H CA 0.800 56.845 56.048 -0.005 0.000 1.155 121 H CB -0.633 29.127 29.762 -0.004 0.000 1.210 121 H HN 0.594 nan 8.280 nan 0.000 0.317 122 E N 1.597 121.859 120.200 0.103 0.000 2.046 122 E HA 0.393 4.743 4.350 -0.000 0.000 0.279 122 E C 0.000 176.619 176.600 0.031 0.000 0.989 122 E CA -0.119 56.328 56.400 0.078 0.000 0.798 122 E CB 1.241 30.977 29.700 0.060 0.000 1.086 122 E HN 0.253 nan 8.360 nan 0.000 0.399 123 T N 2.516 117.087 114.554 0.028 0.000 2.900 123 T HA 0.460 4.810 4.350 -0.000 0.000 0.295 123 T C -0.308 174.403 174.700 0.018 0.000 1.044 123 T CA -0.913 61.187 62.100 -0.001 0.000 0.995 123 T CB 1.293 70.138 68.868 -0.037 0.000 1.072 123 T HN 0.120 nan 8.240 nan 0.000 0.473 124 N N 0.939 119.645 118.700 0.009 0.000 2.362 124 N HA 0.815 5.555 4.740 -0.000 0.000 0.298 124 N C -1.078 174.448 175.510 0.027 0.000 1.048 124 N CA -0.502 52.568 53.050 0.033 0.000 0.858 124 N CB 1.860 40.371 38.487 0.040 0.000 1.218 124 N HN 0.908 nan 8.380 nan 0.000 0.488 125 A N 0.957 123.808 122.820 0.051 0.000 2.572 125 A HA 0.762 5.082 4.320 -0.000 0.000 0.295 125 A C -1.866 175.775 177.584 0.095 0.000 1.072 125 A CA -0.506 51.561 52.037 0.050 0.000 0.691 125 A CB 1.205 20.215 19.000 0.017 0.000 1.291 125 A HN 0.535 nan 8.150 nan 0.000 0.404 126 L N 1.165 122.456 121.223 0.113 0.000 2.408 126 L HA 0.872 5.211 4.340 -0.000 0.000 0.268 126 L C -1.110 175.842 176.870 0.138 0.000 0.986 126 L CA -0.090 54.851 54.840 0.168 0.000 0.820 126 L CB 2.025 44.236 42.059 0.254 0.000 1.303 126 L HN 0.976 nan 8.230 nan 0.000 0.411 127 H N 4.106 123.172 119.070 -0.005 0.000 2.954 127 H HA 0.717 5.273 4.556 -0.000 0.000 0.361 127 H C -1.889 173.357 175.328 -0.137 0.000 1.122 127 H CA -0.600 55.361 56.048 -0.147 0.000 1.217 127 H CB 1.419 31.095 29.762 -0.144 0.000 1.776 127 H HN 0.565 nan 8.280 nan 0.000 0.533 128 F N 3.183 122.484 119.950 -1.082 0.000 2.619 128 F HA 0.611 5.138 4.527 -0.000 0.000 0.308 128 F C -1.843 173.278 175.800 -1.131 0.000 1.097 128 F CA -1.341 56.017 58.000 -1.070 0.000 0.953 128 F CB 1.662 39.986 39.000 -1.127 0.000 1.287 128 F HN 0.615 nan 8.300 nan 0.000 0.446 129 M N 3.907 123.113 119.600 -0.657 0.000 2.267 129 M HA 0.654 5.133 4.480 -0.000 0.000 0.289 129 M C -2.513 173.507 176.300 -0.467 0.000 1.043 129 M CA -0.330 54.708 55.300 -0.436 0.000 0.928 129 M CB 1.718 34.188 32.600 -0.216 0.000 1.613 129 M HN 0.654 nan 8.290 nan 0.000 0.450 130 F N 3.941 123.882 119.950 -0.015 0.000 2.449 130 F HA 0.478 5.005 4.527 -0.000 0.000 0.342 130 F C 0.624 176.332 175.800 -0.154 0.000 1.127 130 F CA -0.522 57.361 58.000 -0.196 0.000 0.975 130 F CB 1.278 40.066 39.000 -0.354 0.000 1.146 130 F HN 0.637 nan 8.300 nan 0.000 0.444 131 N N 0.996 119.688 118.700 -0.013 0.000 2.382 131 N HA 0.079 4.819 4.740 -0.000 0.000 0.200 131 N C -0.174 175.339 175.510 0.005 0.000 1.122 131 N CA 0.333 53.408 53.050 0.042 0.000 0.870 131 N CB 0.672 39.187 38.487 0.047 0.000 1.176 131 N HN 0.596 nan 8.380 nan 0.000 0.474 132 Q N -0.289 119.454 119.800 -0.095 0.000 2.377 132 Q HA 0.440 4.779 4.340 -0.000 0.000 0.271 132 Q C -1.524 174.348 176.000 -0.213 0.000 1.077 132 Q CA -0.538 55.241 55.803 -0.041 0.000 0.820 132 Q CB 2.222 30.973 28.738 0.021 0.000 1.347 132 Q HN -0.053 nan 8.270 nan 0.000 0.444 133 F N 0.461 120.484 119.950 0.122 0.000 2.499 133 F HA 0.321 4.848 4.527 -0.000 0.000 0.333 133 F C 0.181 176.014 175.800 0.055 0.000 1.138 133 F CA -0.432 57.614 58.000 0.076 0.000 0.945 133 F CB 2.022 41.042 39.000 0.034 0.000 1.181 133 F HN 0.324 nan 8.300 nan 0.000 0.435 134 S N 2.609 118.433 115.700 0.207 0.000 2.614 134 S HA 0.117 4.587 4.470 -0.000 0.000 0.265 134 S C 1.413 176.082 174.600 0.115 0.000 1.303 134 S CA -0.833 57.446 58.200 0.131 0.000 1.000 134 S CB 1.009 64.265 63.200 0.093 0.000 0.935 134 S HN 0.772 nan 8.310 nan 0.000 0.551 135 K N 0.509 120.954 120.400 0.076 0.000 2.209 135 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 135 K C -0.081 176.542 176.600 0.038 0.000 1.048 135 K CA 1.528 57.845 56.287 0.050 0.000 0.940 135 K CB -0.069 32.453 32.500 0.036 0.000 0.729 135 K HN 0.442 nan 8.250 nan 0.000 0.451 136 D N 1.401 121.824 120.400 0.039 0.000 2.460 136 D HA 0.057 4.697 4.640 -0.000 0.000 0.268 136 D C -1.255 175.063 176.300 0.030 0.000 1.153 136 D CA -0.462 53.552 54.000 0.022 0.000 0.929 136 D CB 0.985 41.790 40.800 0.010 0.000 1.015 136 D HN 0.023 nan 8.370 nan 0.000 0.502 137 Q N 2.469 122.294 119.800 0.042 0.000 2.678 137 Q HA 0.171 4.511 4.340 -0.000 0.000 0.222 137 Q C 0.720 176.725 176.000 0.007 0.000 1.281 137 Q CA 0.039 55.877 55.803 0.058 0.000 0.994 137 Q CB 0.400 29.196 28.738 0.097 0.000 1.452 137 Q HN 0.298 nan 8.270 nan 0.000 0.570 138 K N 0.830 121.212 120.400 -0.030 0.000 2.442 138 K HA -0.119 4.201 4.320 -0.000 0.000 0.198 138 K C 0.232 176.702 176.600 -0.217 0.000 1.044 138 K CA 1.174 57.387 56.287 -0.123 0.000 0.948 138 K CB 0.346 32.759 32.500 -0.146 0.000 0.762 138 K HN 0.562 nan 8.250 nan 0.000 0.472 139 D N -0.016 120.326 120.400 -0.096 0.000 2.342 139 D HA 0.025 4.664 4.640 -0.000 0.000 0.221 139 D C 0.239 176.520 176.300 -0.032 0.000 1.101 139 D CA 0.034 53.958 54.000 -0.125 0.000 0.837 139 D CB 0.074 40.892 40.800 0.030 0.000 0.938 139 D HN 0.045 nan 8.370 nan 0.000 0.508 140 L N 0.299 121.532 121.223 0.017 0.000 2.354 140 L HA 0.500 4.840 4.340 -0.000 0.000 0.269 140 L C -0.347 176.567 176.870 0.073 0.000 1.005 140 L CA -1.108 53.766 54.840 0.056 0.000 0.819 140 L CB 2.694 44.762 42.059 0.016 0.000 1.311 140 L HN -0.206 nan 8.230 nan 0.000 0.423 141 I N 3.824 124.440 120.570 0.076 0.000 2.359 141 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 141 I C -0.506 175.622 176.117 0.019 0.000 1.018 141 I CA -0.356 60.978 61.300 0.057 0.000 1.173 141 I CB 1.155 39.172 38.000 0.028 0.000 1.326 141 I HN 0.296 nan 8.210 nan 0.000 0.462 142 L N 7.081 128.304 121.223 0.000 0.000 2.276 142 L HA 0.431 4.771 4.340 -0.000 0.000 0.286 142 L C -0.146 176.709 176.870 -0.026 0.000 1.061 142 L CA -0.389 54.435 54.840 -0.026 0.000 0.807 142 L CB 0.788 42.823 42.059 -0.040 0.000 1.177 142 L HN 0.570 nan 8.230 nan 0.000 0.429 143 Q N 1.636 121.416 119.800 -0.034 0.000 2.387 143 Q HA 0.636 4.976 4.340 -0.000 0.000 0.273 143 Q C 0.500 176.469 176.000 -0.052 0.000 1.089 143 Q CA -0.260 55.520 55.803 -0.039 0.000 0.824 143 Q CB 2.524 31.240 28.738 -0.037 0.000 1.367 143 Q HN 0.810 nan 8.270 nan 0.000 0.443 144 G N 1.868 110.638 108.800 -0.051 0.000 2.574 144 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.286 144 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.286 144 G C -0.060 174.810 174.900 -0.049 0.000 1.212 144 G CA 0.282 45.349 45.100 -0.054 0.000 0.979 144 G HN 0.776 nan 8.290 nan 0.000 0.557 145 D N 1.997 122.365 120.400 -0.052 0.000 2.349 145 D HA 0.372 5.012 4.640 -0.000 0.000 0.224 145 D C 1.525 177.792 176.300 -0.054 0.000 1.029 145 D CA 0.907 54.878 54.000 -0.047 0.000 0.879 145 D CB -0.285 40.489 40.800 -0.043 0.000 0.906 145 D HN 0.868 nan 8.370 nan 0.000 0.528 146 A N 1.198 123.979 122.820 -0.065 0.000 2.531 146 A HA 0.369 4.689 4.320 -0.000 0.000 0.236 146 A C 0.845 178.383 177.584 -0.076 0.000 1.062 146 A CA 0.304 52.292 52.037 -0.082 0.000 0.760 146 A CB 0.138 19.081 19.000 -0.095 0.000 0.995 146 A HN 0.211 nan 8.150 nan 0.000 0.501 147 T N -1.216 113.284 114.554 -0.091 0.000 2.853 147 T HA 0.771 5.120 4.350 -0.000 0.000 0.311 147 T C -0.452 174.186 174.700 -0.103 0.000 1.307 147 T CA -0.082 61.972 62.100 -0.075 0.000 1.019 147 T CB 1.457 70.297 68.868 -0.046 0.000 1.264 147 T HN 1.558 nan 8.240 nan 0.000 0.497 148 T N -2.656 111.857 114.554 -0.069 0.000 2.865 148 T HA 0.813 5.163 4.350 -0.000 0.000 0.294 148 T C 0.978 175.689 174.700 0.019 0.000 1.119 148 T CA -0.017 62.049 62.100 -0.057 0.000 1.007 148 T CB 1.254 70.098 68.868 -0.039 0.000 1.225 148 T HN 2.231 nan 8.240 nan 0.000 0.515 149 G N 0.921 109.765 108.800 0.074 0.000 2.313 149 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 149 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 149 G C 0.356 175.300 174.900 0.072 0.000 1.023 149 G CA 0.095 45.244 45.100 0.081 0.000 0.626 149 G HN 1.637 nan 8.290 nan 0.000 0.503 150 T N 0.784 115.369 114.554 0.052 0.000 2.771 150 T HA 0.439 4.789 4.350 -0.000 0.000 0.277 150 T C 0.338 175.080 174.700 0.069 0.000 0.919 150 T CA 0.730 62.859 62.100 0.049 0.000 1.163 150 T CB 0.599 69.486 68.868 0.032 0.000 0.876 150 T HN 0.618 nan 8.240 nan 0.000 0.545 151 D N 1.998 122.441 120.400 0.072 0.000 2.981 151 D HA -0.141 4.498 4.640 -0.000 0.000 0.223 151 D C 1.290 177.658 176.300 0.114 0.000 1.151 151 D CA 1.772 55.821 54.000 0.083 0.000 0.827 151 D CB -1.535 39.312 40.800 0.077 0.000 1.101 151 D HN 1.221 nan 8.370 nan 0.000 0.426 152 G N -1.444 107.435 108.800 0.132 0.000 2.168 152 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.263 152 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.263 152 G C 0.330 175.412 174.900 0.303 0.000 0.977 152 G CA 0.457 45.671 45.100 0.189 0.000 0.659 152 G HN 0.485 nan 8.290 nan 0.000 0.533 153 N N -0.608 118.228 118.700 0.227 0.000 2.478 153 N HA 0.642 5.381 4.740 -0.000 0.000 0.275 153 N C -0.405 175.105 175.510 0.001 0.000 1.221 153 N CA -0.529 52.649 53.050 0.214 0.000 0.979 153 N CB 1.489 40.056 38.487 0.133 0.000 1.202 153 N HN 0.335 nan 8.380 nan 0.000 0.564 154 L N 0.964 122.044 121.223 -0.238 0.000 2.318 154 L HA 0.342 4.682 4.340 -0.000 0.000 0.277 154 L C -0.647 176.085 176.870 -0.230 0.000 1.008 154 L CA -0.342 54.209 54.840 -0.480 0.000 0.846 154 L CB 0.618 42.032 42.059 -1.075 0.000 1.220 154 L HN 0.273 nan 8.230 nan 0.000 0.423 155 E N 5.938 126.049 120.200 -0.148 0.000 2.089 155 E HA 0.167 4.516 4.350 -0.000 0.000 0.284 155 E C 0.811 177.351 176.600 -0.100 0.000 1.023 155 E CA -0.128 56.222 56.400 -0.083 0.000 0.819 155 E CB 1.589 31.264 29.700 -0.043 0.000 1.076 155 E HN 0.778 nan 8.360 nan 0.000 0.396 156 L N 1.649 122.815 121.223 -0.095 0.000 2.217 156 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 156 L C 1.307 178.133 176.870 -0.072 0.000 1.107 156 L CA 1.080 55.859 54.840 -0.101 0.000 0.783 156 L CB -0.184 41.810 42.059 -0.107 0.000 0.919 156 L HN 0.445 nan 8.230 nan 0.000 0.442 157 T N -3.937 110.588 114.554 -0.047 0.000 2.887 157 T HA 0.447 4.797 4.350 -0.000 0.000 0.292 157 T C -0.030 174.655 174.700 -0.024 0.000 1.087 157 T CA -1.107 60.972 62.100 -0.036 0.000 1.009 157 T CB 1.875 70.728 68.868 -0.026 0.000 1.203 157 T HN -0.193 nan 8.240 nan 0.000 0.518 158 R N 0.501 120.989 120.500 -0.021 0.000 2.640 158 R HA 0.343 4.682 4.340 -0.000 0.000 0.270 158 R C 0.377 176.676 176.300 -0.002 0.000 1.024 158 R CA -0.112 55.980 56.100 -0.014 0.000 1.085 158 R CB 0.181 30.472 30.300 -0.015 0.000 0.963 158 R HN 0.641 nan 8.270 nan 0.000 0.426 159 V N -0.244 119.671 119.914 0.001 0.000 3.380 159 V HA -0.011 4.109 4.120 -0.000 0.000 0.277 159 V C 0.284 176.385 176.094 0.012 0.000 1.590 159 V CA 0.610 62.916 62.300 0.011 0.000 1.019 159 V CB -0.095 31.738 31.823 0.017 0.000 0.828 159 V HN 1.062 nan 8.190 nan 0.000 0.427 160 S N 0.569 116.273 115.700 0.007 0.000 3.914 160 S HA -0.248 4.221 4.470 -0.000 0.000 0.674 160 S C 0.842 175.448 174.600 0.011 0.000 1.528 160 S CA 0.558 58.763 58.200 0.007 0.000 1.636 160 S CB -1.311 61.894 63.200 0.008 0.000 0.356 160 S HN 0.482 nan 8.310 nan 0.000 1.280 161 S N 1.754 117.460 115.700 0.010 0.000 2.355 161 S HA -0.119 4.351 4.470 -0.000 0.000 0.222 161 S C 1.411 176.021 174.600 0.016 0.000 1.031 161 S CA 1.602 59.810 58.200 0.013 0.000 0.993 161 S CB -1.020 62.186 63.200 0.011 0.000 0.859 161 S HN 1.080 nan 8.310 nan 0.000 0.453 162 N N 1.244 119.953 118.700 0.016 0.000 2.501 162 N HA 0.273 5.013 4.740 -0.000 0.000 0.195 162 N C 0.901 176.424 175.510 0.022 0.000 1.213 162 N CA 0.594 53.655 53.050 0.018 0.000 0.864 162 N CB -0.515 37.982 38.487 0.017 0.000 0.999 162 N HN 0.393 nan 8.380 nan 0.000 0.454 163 G N -0.345 108.469 108.800 0.023 0.000 2.153 163 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.252 163 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.252 163 G C -0.108 174.811 174.900 0.031 0.000 0.994 163 G CA 0.476 45.593 45.100 0.029 0.000 0.698 163 G HN 0.728 nan 8.290 nan 0.000 0.521 164 S N 0.914 116.630 115.700 0.027 0.000 2.438 164 S HA 0.704 5.174 4.470 -0.000 0.000 0.293 164 S C -1.669 172.948 174.600 0.028 0.000 1.141 164 S CA -1.379 56.839 58.200 0.030 0.000 1.080 164 S CB 2.723 65.939 63.200 0.026 0.000 0.978 164 S HN 0.338 nan 8.310 nan 0.000 0.479 165 P HA 0.069 nan 4.420 nan 0.000 0.268 165 P C -0.879 176.435 177.300 0.023 0.000 1.208 165 P CA -0.087 63.032 63.100 0.032 0.000 0.777 165 P CB 0.478 32.205 31.700 0.046 0.000 0.875 166 Q N 0.714 120.521 119.800 0.012 0.000 2.257 166 Q HA 0.537 4.877 4.340 -0.000 0.000 0.262 166 Q C 0.659 176.656 176.000 -0.005 0.000 0.997 166 Q CA -0.597 55.207 55.803 0.001 0.000 0.873 166 Q CB 1.664 30.397 28.738 -0.007 0.000 1.312 166 Q HN 0.563 nan 8.270 nan 0.000 0.450 167 G N -0.180 108.610 108.800 -0.017 0.000 2.547 167 G HA2 0.310 4.270 3.960 -0.000 0.000 0.291 167 G HA3 0.310 4.270 3.960 -0.000 0.000 0.291 167 G C -0.363 174.511 174.900 -0.043 0.000 1.211 167 G CA -0.476 44.604 45.100 -0.034 0.000 0.950 167 G HN 0.615 nan 8.290 nan 0.000 0.504 168 S N -1.469 114.198 115.700 -0.056 0.000 3.447 168 S HA -0.151 4.319 4.470 -0.000 0.000 0.371 168 S C 0.325 174.898 174.600 -0.045 0.000 0.951 168 S CA 1.004 59.171 58.200 -0.054 0.000 1.269 168 S CB -1.358 61.809 63.200 -0.055 0.000 0.919 168 S HN 1.116 nan 8.310 nan 0.000 0.516 169 S N -0.177 115.498 115.700 -0.042 0.000 2.568 169 S HA 0.855 5.325 4.470 -0.000 0.000 0.293 169 S C -0.636 173.934 174.600 -0.049 0.000 1.089 169 S CA -0.500 57.676 58.200 -0.041 0.000 0.945 169 S CB 1.895 65.075 63.200 -0.032 0.000 1.077 169 S HN 0.417 nan 8.310 nan 0.000 0.485 170 V N 2.008 121.888 119.914 -0.056 0.000 2.891 170 V HA 0.839 4.959 4.120 -0.000 0.000 0.304 170 V C 0.174 176.221 176.094 -0.077 0.000 1.171 170 V CA -0.056 62.201 62.300 -0.072 0.000 0.943 170 V CB 1.857 33.631 31.823 -0.081 0.000 1.037 170 V HN 1.145 nan 8.190 nan 0.000 0.427 171 G N 3.748 112.494 108.800 -0.090 0.000 2.698 171 G HA2 0.826 4.786 3.960 -0.000 0.000 0.293 171 G HA3 0.826 4.786 3.960 -0.000 0.000 0.293 171 G C -1.664 173.174 174.900 -0.104 0.000 1.437 171 G CA -0.772 44.274 45.100 -0.090 0.000 0.852 171 G HN 0.609 nan 8.290 nan 0.000 0.499 172 R N -0.881 119.567 120.500 -0.086 0.000 2.799 172 R HA 0.832 5.172 4.340 -0.000 0.000 0.270 172 R C -1.083 175.189 176.300 -0.047 0.000 1.010 172 R CA -0.836 55.231 56.100 -0.054 0.000 0.916 172 R CB 2.606 32.900 30.300 -0.011 0.000 1.228 172 R HN 0.927 nan 8.270 nan 0.000 0.469 173 A N 1.817 124.613 122.820 -0.040 0.000 2.402 173 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 173 A C -1.626 175.976 177.584 0.030 0.000 1.051 173 A CA -0.565 51.448 52.037 -0.039 0.000 0.716 173 A CB 0.793 19.715 19.000 -0.129 0.000 1.223 173 A HN 0.368 nan 8.150 nan 0.000 0.425 174 L N 1.877 123.151 121.223 0.086 0.000 2.354 174 L HA 0.622 4.961 4.340 -0.000 0.000 0.269 174 L C -0.212 176.768 176.870 0.183 0.000 1.005 174 L CA -0.481 54.424 54.840 0.108 0.000 0.819 174 L CB 1.293 43.353 42.059 0.002 0.000 1.311 174 L HN 0.668 nan 8.230 nan 0.000 0.423 175 F N 0.873 120.837 119.950 0.023 0.000 2.529 175 F HA 0.059 4.586 4.527 -0.000 0.000 0.365 175 F C 1.127 176.902 175.800 -0.043 0.000 1.102 175 F CA -0.004 57.920 58.000 -0.125 0.000 1.271 175 F CB 0.449 39.221 39.000 -0.380 0.000 1.120 175 F HN 0.489 nan 8.300 nan 0.000 0.579 176 Y N 4.533 124.370 120.300 -0.771 0.000 2.081 176 Y HA -0.064 4.486 4.550 -0.000 0.000 0.280 176 Y C 1.319 176.937 175.900 -0.470 0.000 1.163 176 Y CA 1.678 59.444 58.100 -0.557 0.000 1.135 176 Y CB -0.651 37.490 38.460 -0.532 0.000 0.970 176 Y HN 0.580 nan 8.280 nan 0.000 0.498 177 A N 1.063 123.546 122.820 -0.561 0.000 2.401 177 A HA 0.349 4.669 4.320 -0.000 0.000 0.259 177 A C -2.354 175.229 177.584 -0.002 0.000 1.103 177 A CA -1.275 50.648 52.037 -0.190 0.000 0.789 177 A CB -0.461 18.531 19.000 -0.013 0.000 1.035 177 A HN 0.209 nan 8.150 nan 0.000 0.491 178 P HA 0.343 nan 4.420 nan 0.000 0.272 178 P C -0.827 176.679 177.300 0.342 0.000 1.230 178 P CA -0.189 63.002 63.100 0.151 0.000 0.788 178 P CB 0.734 32.499 31.700 0.108 0.000 0.949 179 V N 1.232 121.332 119.914 0.310 0.000 2.680 179 V HA 0.218 4.338 4.120 -0.000 0.000 0.309 179 V C -0.173 175.925 176.094 0.007 0.000 1.052 179 V CA -0.506 61.928 62.300 0.224 0.000 0.908 179 V CB 1.465 33.370 31.823 0.136 0.000 1.001 179 V HN 0.566 nan 8.190 nan 0.000 0.431 180 H N 3.457 122.283 119.070 -0.406 0.000 2.908 180 H HA 0.292 4.848 4.556 -0.000 0.000 0.269 180 H C 0.692 175.796 175.328 -0.374 0.000 1.303 180 H CA -0.516 54.992 56.048 -0.900 0.000 1.341 180 H CB 0.945 30.034 29.762 -1.122 0.000 1.519 180 H HN 0.626 nan 8.280 nan 0.000 0.505 181 I N 6.077 126.588 120.570 -0.099 0.000 3.251 181 I HA 0.000 4.170 4.170 -0.000 0.000 0.277 181 I C -0.292 175.967 176.117 0.237 0.000 1.268 181 I CA 0.389 61.749 61.300 0.100 0.000 1.449 181 I CB -0.047 38.053 38.000 0.165 0.000 1.083 181 I HN 0.563 nan 8.210 nan 0.000 0.464 182 W N -0.455 120.808 121.300 -0.062 0.000 2.986 182 W HA 0.519 5.179 4.660 -0.000 0.000 0.345 182 W C -1.478 174.961 176.519 -0.134 0.000 1.191 182 W CA -0.822 56.483 57.345 -0.067 0.000 1.170 182 W CB 0.443 29.927 29.460 0.039 0.000 1.438 182 W HN -0.096 nan 8.180 nan 0.000 0.567 183 E N 0.351 120.710 120.200 0.265 0.000 2.400 183 E HA 0.293 4.642 4.350 -0.000 0.000 0.285 183 E C -0.110 176.681 176.600 0.318 0.000 1.005 183 E CA -0.286 56.192 56.400 0.131 0.000 0.816 183 E CB 2.187 31.802 29.700 -0.142 0.000 1.220 183 E HN 0.323 nan 8.360 nan 0.000 0.426 184 S N 1.195 117.090 115.700 0.325 0.000 2.359 184 S HA -0.227 4.243 4.470 -0.000 0.000 0.223 184 S C 1.736 176.417 174.600 0.135 0.000 1.039 184 S CA 1.808 60.152 58.200 0.240 0.000 1.042 184 S CB -0.360 62.962 63.200 0.204 0.000 0.915 184 S HN 0.594 nan 8.310 nan 0.000 0.439 185 S N 1.826 117.585 115.700 0.099 0.000 2.400 185 S HA 0.037 4.507 4.470 -0.000 0.000 0.232 185 S C 0.893 175.519 174.600 0.044 0.000 1.025 185 S CA 0.651 58.888 58.200 0.060 0.000 0.993 185 S CB -0.685 62.543 63.200 0.047 0.000 0.808 185 S HN 0.576 nan 8.310 nan 0.000 0.478 186 A N 1.047 123.893 122.820 0.043 0.000 2.580 186 A HA 0.237 4.557 4.320 -0.000 0.000 0.244 186 A C 1.287 178.887 177.584 0.027 0.000 1.045 186 A CA 0.259 52.310 52.037 0.024 0.000 0.761 186 A CB 0.135 19.155 19.000 0.033 0.000 0.962 186 A HN 0.362 nan 8.150 nan 0.000 0.512 187 V N 3.149 123.068 119.914 0.008 0.000 2.446 187 V HA -0.010 4.110 4.120 -0.000 0.000 0.244 187 V C 0.571 176.659 176.094 -0.010 0.000 1.039 187 V CA 1.461 63.761 62.300 -0.000 0.000 1.045 187 V CB -0.144 31.674 31.823 -0.008 0.000 0.681 187 V HN 0.637 nan 8.190 nan 0.000 0.459 188 V N -0.095 119.810 119.914 -0.015 0.000 2.612 188 V HA 0.835 4.954 4.120 -0.000 0.000 0.301 188 V C -0.616 175.471 176.094 -0.012 0.000 1.059 188 V CA -0.372 61.912 62.300 -0.026 0.000 0.886 188 V CB 1.420 33.215 31.823 -0.046 0.000 1.007 188 V HN 0.258 nan 8.190 nan 0.000 0.426 189 A N 3.655 126.481 122.820 0.011 0.000 2.374 189 A HA 1.030 5.350 4.320 -0.000 0.000 0.305 189 A C -0.273 177.353 177.584 0.070 0.000 1.053 189 A CA -0.149 51.924 52.037 0.061 0.000 0.726 189 A CB 1.940 21.020 19.000 0.133 0.000 1.229 189 A HN 1.416 nan 8.150 nan 0.000 0.431 190 S N 0.449 116.202 115.700 0.088 0.000 2.588 190 S HA 0.893 5.363 4.470 -0.000 0.000 0.269 190 S C -0.891 173.794 174.600 0.141 0.000 1.157 190 S CA -0.603 57.630 58.200 0.056 0.000 0.824 190 S CB 1.266 64.415 63.200 -0.086 0.000 1.126 190 S HN 1.976 nan 8.310 nan 0.000 0.464 191 F N -1.060 118.903 119.950 0.022 0.000 2.654 191 F HA 0.891 5.418 4.527 -0.000 0.000 0.308 191 F C -1.388 174.314 175.800 -0.164 0.000 1.108 191 F CA -0.771 57.140 58.000 -0.148 0.000 0.957 191 F CB 1.284 40.242 39.000 -0.070 0.000 1.309 191 F HN 0.969 nan 8.300 nan 0.000 0.446 192 E N 2.243 122.374 120.200 -0.115 0.000 2.321 192 E HA 0.814 5.163 4.350 -0.000 0.000 0.278 192 E C -2.080 174.378 176.600 -0.237 0.000 0.902 192 E CA -1.299 54.994 56.400 -0.179 0.000 0.758 192 E CB 2.184 31.758 29.700 -0.210 0.000 1.213 192 E HN 1.198 nan 8.360 nan 0.000 0.426 193 A N 2.171 124.872 122.820 -0.198 0.000 2.435 193 A HA 0.826 5.146 4.320 -0.000 0.000 0.304 193 A C -0.855 176.632 177.584 -0.163 0.000 1.064 193 A CA -0.635 51.337 52.037 -0.110 0.000 0.727 193 A CB 2.244 21.171 19.000 -0.122 0.000 1.284 193 A HN 0.552 nan 8.150 nan 0.000 0.415 194 T N 1.503 116.113 114.554 0.093 0.000 2.933 194 T HA 0.709 5.059 4.350 -0.000 0.000 0.305 194 T C -1.197 173.803 174.700 0.499 0.000 1.092 194 T CA -0.201 61.980 62.100 0.135 0.000 1.008 194 T CB 0.962 69.859 68.868 0.049 0.000 1.102 194 T HN 1.171 nan 8.240 nan 0.000 0.469 195 F N -0.796 119.291 119.950 0.228 0.000 2.628 195 F HA 0.737 5.264 4.527 -0.000 0.000 0.309 195 F C -0.350 175.600 175.800 0.249 0.000 1.108 195 F CA -1.178 56.998 58.000 0.295 0.000 0.971 195 F CB 0.775 39.924 39.000 0.249 0.000 1.279 195 F HN 0.534 nan 8.300 nan 0.000 0.441 196 T N 0.956 115.707 114.554 0.328 0.000 2.829 196 T HA 0.802 5.152 4.350 -0.000 0.000 0.282 196 T C -0.844 174.012 174.700 0.260 0.000 0.990 196 T CA -0.494 61.661 62.100 0.093 0.000 1.028 196 T CB 1.340 70.236 68.868 0.046 0.000 0.951 196 T HN 0.830 nan 8.240 nan 0.000 0.460 197 F N 1.166 121.205 119.950 0.149 0.000 2.620 197 F HA 0.863 5.390 4.527 -0.000 0.000 0.320 197 F C -1.466 174.442 175.800 0.179 0.000 1.069 197 F CA -2.061 56.061 58.000 0.202 0.000 0.953 197 F CB 1.488 40.641 39.000 0.254 0.000 1.322 197 F HN 0.575 nan 8.300 nan 0.000 0.479 198 L N 3.343 124.795 121.223 0.381 0.000 2.471 198 L HA 0.560 4.900 4.340 -0.000 0.000 0.263 198 L C -1.703 175.363 176.870 0.325 0.000 0.985 198 L CA -0.695 54.316 54.840 0.285 0.000 0.868 198 L CB 1.011 43.174 42.059 0.174 0.000 1.203 198 L HN 0.698 nan 8.230 nan 0.000 0.429 199 I N 4.615 125.427 120.570 0.404 0.000 2.291 199 I HA 0.375 4.544 4.170 -0.000 0.000 0.290 199 I C -0.075 176.164 176.117 0.204 0.000 1.050 199 I CA -0.349 61.133 61.300 0.303 0.000 1.245 199 I CB 0.990 39.202 38.000 0.353 0.000 1.405 199 I HN 0.571 nan 8.210 nan 0.000 0.478 200 K N 4.363 124.852 120.400 0.148 0.000 2.270 200 K HA 0.539 4.859 4.320 -0.000 0.000 0.255 200 K C -0.887 175.766 176.600 0.089 0.000 0.936 200 K CA -0.470 55.880 56.287 0.105 0.000 0.809 200 K CB 1.860 34.414 32.500 0.090 0.000 1.131 200 K HN 0.437 nan 8.250 nan 0.000 0.427 201 S N 5.036 120.780 115.700 0.074 0.000 2.774 201 S HA 0.326 4.796 4.470 -0.000 0.000 0.297 201 S C -1.800 172.838 174.600 0.063 0.000 1.143 201 S CA -1.752 56.494 58.200 0.076 0.000 1.090 201 S CB 1.174 64.424 63.200 0.083 0.000 1.019 201 S HN 0.605 nan 8.310 nan 0.000 0.482 202 P HA -0.107 nan 4.420 nan 0.000 0.214 202 P C 0.601 177.932 177.300 0.052 0.000 1.162 202 P CA 1.278 64.408 63.100 0.049 0.000 0.879 202 P CB 0.051 31.778 31.700 0.045 0.000 0.786 203 D N -0.318 120.121 120.400 0.066 0.000 2.309 203 D HA -0.078 4.562 4.640 -0.000 0.000 0.212 203 D C 0.528 176.877 176.300 0.082 0.000 0.968 203 D CA 0.954 54.997 54.000 0.072 0.000 0.882 203 D CB -0.548 40.307 40.800 0.091 0.000 0.918 203 D HN 0.146 nan 8.370 nan 0.000 0.503 204 S N 0.003 115.753 115.700 0.082 0.000 3.681 204 S HA -0.271 4.199 4.470 -0.000 0.000 0.473 204 S C -0.581 174.091 174.600 0.119 0.000 0.830 204 S CA 0.557 58.798 58.200 0.068 0.000 1.355 204 S CB -1.831 61.393 63.200 0.040 0.000 0.892 204 S HN 0.702 nan 8.310 nan 0.000 0.649 205 H N 1.276 120.341 119.070 -0.009 0.000 5.420 205 H HA 0.340 4.895 4.556 -0.000 0.000 0.806 205 H C -2.989 172.350 175.328 0.019 0.000 1.944 205 H CA -0.374 55.644 56.048 -0.051 0.000 1.511 205 H CB 0.491 30.168 29.762 -0.141 0.000 3.954 205 H HN 0.331 nan 8.280 nan 0.000 0.682 206 P HA 0.421 nan 4.420 nan 0.000 0.268 206 P C -1.069 176.392 177.300 0.269 0.000 1.208 206 P CA 0.261 63.443 63.100 0.137 0.000 0.777 206 P CB 1.045 32.786 31.700 0.068 0.000 0.875 207 A N 1.734 124.669 122.820 0.191 0.000 2.581 207 A HA 0.308 4.628 4.320 -0.000 0.000 0.309 207 A C -0.637 176.982 177.584 0.058 0.000 1.022 207 A CA -0.389 51.701 52.037 0.088 0.000 0.833 207 A CB 0.035 18.895 19.000 -0.232 0.000 1.208 207 A HN 0.438 nan 8.150 nan 0.000 0.388 208 D N 0.117 120.546 120.400 0.049 0.000 2.489 208 D HA 0.466 5.106 4.640 -0.000 0.000 0.231 208 D C 0.657 177.024 176.300 0.112 0.000 1.114 208 D CA 1.379 55.417 54.000 0.064 0.000 0.842 208 D CB 1.108 41.913 40.800 0.010 0.000 1.133 208 D HN 1.620 nan 8.370 nan 0.000 0.506 209 G N -0.004 108.850 108.800 0.089 0.000 2.351 209 G HA2 0.156 4.116 3.960 -0.000 0.000 0.353 209 G HA3 0.156 4.116 3.960 -0.000 0.000 0.353 209 G C -1.601 173.315 174.900 0.026 0.000 1.358 209 G CA -0.965 44.185 45.100 0.083 0.000 0.995 209 G HN 0.026 nan 8.290 nan 0.000 0.611 210 I N 0.131 120.699 120.570 -0.004 0.000 2.892 210 I HA 0.819 4.989 4.170 -0.000 0.000 0.306 210 I C 0.374 176.465 176.117 -0.043 0.000 1.078 210 I CA -0.984 60.290 61.300 -0.044 0.000 1.032 210 I CB 2.215 40.184 38.000 -0.052 0.000 1.229 210 I HN 1.204 nan 8.210 nan 0.000 0.435 211 A N 3.350 126.137 122.820 -0.055 0.000 2.574 211 A HA 0.695 5.014 4.320 -0.000 0.000 0.297 211 A C -1.758 175.846 177.584 0.032 0.000 1.062 211 A CA -0.394 51.652 52.037 0.016 0.000 0.686 211 A CB 1.536 20.535 19.000 -0.002 0.000 1.285 211 A HN 0.557 nan 8.150 nan 0.000 0.403 212 F N 2.896 122.851 119.950 0.008 0.000 2.415 212 F HA 0.777 5.304 4.527 -0.000 0.000 0.348 212 F C -0.851 175.044 175.800 0.159 0.000 1.119 212 F CA -1.199 56.788 58.000 -0.021 0.000 1.069 212 F CB 0.853 39.908 39.000 0.091 0.000 1.124 212 F HN 0.625 nan 8.300 nan 0.000 0.472 213 F N 5.377 124.789 119.950 -0.896 0.000 2.629 213 F HA 0.846 5.372 4.527 -0.000 0.000 0.316 213 F C -1.932 173.460 175.800 -0.679 0.000 1.081 213 F CA -1.836 55.798 58.000 -0.609 0.000 0.954 213 F CB 1.161 39.947 39.000 -0.357 0.000 1.337 213 F HN 0.282 nan 8.300 nan 0.000 0.474 214 I N 2.057 122.454 120.570 -0.288 0.000 2.545 214 I HA 0.695 4.865 4.170 -0.000 0.000 0.292 214 I C -0.756 175.359 176.117 -0.003 0.000 1.040 214 I CA -0.587 60.546 61.300 -0.278 0.000 1.068 214 I CB 2.312 40.212 38.000 -0.165 0.000 1.251 214 I HN 0.951 nan 8.210 nan 0.000 0.424 215 S N 3.245 118.940 115.700 -0.008 0.000 2.672 215 S HA 0.432 4.902 4.470 -0.000 0.000 0.271 215 S C -1.253 173.380 174.600 0.055 0.000 1.171 215 S CA -1.178 57.073 58.200 0.085 0.000 0.817 215 S CB 1.385 64.698 63.200 0.188 0.000 1.150 215 S HN 0.667 nan 8.310 nan 0.000 0.478 216 N N 0.459 119.199 118.700 0.065 0.000 2.441 216 N HA 0.119 4.859 4.740 -0.000 0.000 0.251 216 N C 1.205 176.732 175.510 0.028 0.000 1.242 216 N CA -0.379 52.704 53.050 0.055 0.000 0.898 216 N CB 0.282 38.800 38.487 0.051 0.000 1.100 216 N HN 0.702 nan 8.380 nan 0.000 0.443 217 I N 0.416 120.996 120.570 0.017 0.000 2.229 217 I HA -0.332 3.838 4.170 -0.000 0.000 0.250 217 I C 1.832 177.923 176.117 -0.044 0.000 1.096 217 I CA 2.415 63.701 61.300 -0.023 0.000 1.358 217 I CB -0.796 37.180 38.000 -0.041 0.000 1.047 217 I HN 0.774 nan 8.210 nan 0.000 0.422 218 D N 0.372 120.753 120.400 -0.031 0.000 2.370 218 D HA 0.198 4.838 4.640 -0.000 0.000 0.230 218 D C 0.954 177.240 176.300 -0.023 0.000 1.143 218 D CA 0.317 54.295 54.000 -0.037 0.000 0.834 218 D CB -0.053 40.725 40.800 -0.035 0.000 0.944 218 D HN 0.269 nan 8.370 nan 0.000 0.504 219 S N 0.151 115.848 115.700 -0.005 0.000 2.562 219 S HA 0.465 4.935 4.470 -0.000 0.000 0.281 219 S C 0.334 174.925 174.600 -0.016 0.000 1.333 219 S CA 0.424 58.624 58.200 -0.000 0.000 1.052 219 S CB 0.695 63.924 63.200 0.047 0.000 0.884 219 S HN 0.793 nan 8.310 nan 0.000 0.506 220 S N 3.995 119.667 115.700 -0.046 0.000 2.607 220 S HA 0.557 5.027 4.470 -0.000 0.000 0.273 220 S C -0.546 173.995 174.600 -0.099 0.000 1.148 220 S CA -1.063 57.101 58.200 -0.059 0.000 0.833 220 S CB 0.377 63.548 63.200 -0.048 0.000 1.130 220 S HN 0.704 nan 8.310 nan 0.000 0.470 221 I N 2.209 122.715 120.570 -0.107 0.000 2.741 221 I HA 0.178 4.348 4.170 -0.000 0.000 0.288 221 I C -2.084 173.969 176.117 -0.107 0.000 1.192 221 I CA -1.124 60.095 61.300 -0.134 0.000 1.426 221 I CB -0.153 37.777 38.000 -0.116 0.000 1.367 221 I HN 0.486 nan 8.210 nan 0.000 0.563 222 P HA 0.164 nan 4.420 nan 0.000 0.276 222 P C -0.620 176.643 177.300 -0.061 0.000 1.244 222 P CA -0.459 62.594 63.100 -0.078 0.000 0.801 222 P CB 0.624 32.279 31.700 -0.075 0.000 1.006 223 S N 0.722 116.396 115.700 -0.042 0.000 2.558 223 S HA 0.299 4.769 4.470 -0.000 0.000 0.288 223 S C 1.392 175.972 174.600 -0.033 0.000 1.318 223 S CA 0.829 59.008 58.200 -0.036 0.000 1.056 223 S CB -0.526 62.658 63.200 -0.026 0.000 0.853 223 S HN 0.912 nan 8.310 nan 0.000 0.505 224 G N 2.177 110.957 108.800 -0.034 0.000 2.361 224 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.294 224 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.294 224 G C 0.526 175.408 174.900 -0.031 0.000 1.004 224 G CA 0.601 45.682 45.100 -0.031 0.000 0.870 224 G HN 1.070 nan 8.290 nan 0.000 0.510 225 S N -0.746 114.927 115.700 -0.044 0.000 2.685 225 S HA 0.398 4.868 4.470 -0.000 0.000 0.240 225 S C 1.138 175.704 174.600 -0.057 0.000 0.967 225 S CA 0.627 58.798 58.200 -0.048 0.000 1.009 225 S CB 0.030 63.180 63.200 -0.084 0.000 0.776 225 S HN 1.233 nan 8.310 nan 0.000 0.467 226 T N -2.018 112.506 114.554 -0.049 0.000 2.771 226 T HA 0.675 5.025 4.350 -0.000 0.000 0.290 226 T C 1.280 175.957 174.700 -0.039 0.000 1.005 226 T CA 0.038 62.107 62.100 -0.052 0.000 0.944 226 T CB 0.209 69.046 68.868 -0.052 0.000 1.147 226 T HN 1.175 nan 8.240 nan 0.000 0.534 227 G N 1.758 110.533 108.800 -0.043 0.000 2.583 227 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.292 227 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.292 227 G C 0.872 175.767 174.900 -0.009 0.000 1.203 227 G CA 1.150 46.226 45.100 -0.041 0.000 0.987 227 G HN 1.285 nan 8.290 nan 0.000 0.554 228 R N 0.610 121.118 120.500 0.013 0.000 2.211 228 R HA 0.105 4.445 4.340 -0.000 0.000 0.240 228 R C 2.387 178.733 176.300 0.078 0.000 1.144 228 R CA 2.075 58.212 56.100 0.062 0.000 0.992 228 R CB -0.459 29.886 30.300 0.075 0.000 0.869 228 R HN 0.502 nan 8.270 nan 0.000 0.462 229 L N 1.080 122.338 121.223 0.058 0.000 2.599 229 L HA 0.147 4.487 4.340 -0.000 0.000 0.230 229 L C 0.693 177.587 176.870 0.039 0.000 1.141 229 L CA 0.102 54.999 54.840 0.096 0.000 0.877 229 L CB -0.275 41.824 42.059 0.066 0.000 1.009 229 L HN 0.230 nan 8.230 nan 0.000 0.447 230 L N 0.515 121.734 121.223 -0.006 0.000 4.137 230 L HA -0.298 4.041 4.340 -0.000 0.000 0.421 230 L C 1.145 177.905 176.870 -0.183 0.000 1.162 230 L CA 0.463 55.260 54.840 -0.071 0.000 0.978 230 L CB -2.423 39.610 42.059 -0.043 0.000 1.957 230 L HN 0.559 nan 8.230 nan 0.000 0.978 231 G N -1.046 107.647 108.800 -0.179 0.000 2.249 231 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.273 231 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.273 231 G C 0.592 175.243 174.900 -0.415 0.000 1.036 231 G CA 0.652 45.604 45.100 -0.246 0.000 0.824 231 G HN 0.475 nan 8.290 nan 0.000 0.504 232 L N -2.676 118.245 121.223 -0.503 0.000 2.641 232 L HA 0.470 4.810 4.340 -0.000 0.000 0.207 232 L C 0.751 177.112 176.870 -0.848 0.000 1.049 232 L CA -0.020 54.291 54.840 -0.882 0.000 0.866 232 L CB 0.141 41.392 42.059 -1.346 0.000 1.264 232 L HN 0.108 nan 8.230 nan 0.000 0.483 233 F N 0.828 120.705 119.950 -0.122 0.000 2.458 233 F HA 0.392 4.919 4.527 -0.000 0.000 0.330 233 F C -1.514 174.246 175.800 -0.067 0.000 1.082 233 F CA -2.312 55.639 58.000 -0.082 0.000 0.995 233 F CB 0.173 39.138 39.000 -0.059 0.000 1.170 233 F HN -0.238 nan 8.300 nan 0.000 0.478 234 P HA -0.032 nan 4.420 nan 0.000 0.222 234 P C -0.606 176.726 177.300 0.054 0.000 1.153 234 P CA 1.139 64.271 63.100 0.053 0.000 0.798 234 P CB 0.214 31.936 31.700 0.036 0.000 0.796 235 D N -1.828 118.617 120.400 0.076 0.000 2.752 235 D HA 0.462 5.102 4.640 -0.000 0.000 0.313 235 D C -0.510 175.804 176.300 0.024 0.000 1.225 235 D CA -1.041 52.982 54.000 0.038 0.000 0.976 235 D CB 0.093 40.903 40.800 0.016 0.000 1.443 235 D HN -0.147 nan 8.370 nan 0.000 0.515 236 A N -0.267 122.549 122.820 -0.007 0.000 2.610 236 A HA 0.277 4.597 4.320 -0.000 0.000 0.286 236 A C 0.008 177.550 177.584 -0.071 0.000 1.306 236 A CA -0.535 51.478 52.037 -0.041 0.000 0.942 236 A CB -1.333 17.657 19.000 -0.016 0.000 1.112 236 A HN 0.466 nan 8.150 nan 0.000 0.527 237 N N 0.000 118.658 118.700 -0.070 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.008 53.050 -0.071 0.000 0.885 237 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667