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 2cna_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQDGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DATSVSYDVD LNDVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HQTDALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPEGSSV GRALFYAPVH IWESSATVSA FEATFAFLIK 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 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 D N 1.584 122.005 120.400 0.035 0.000 2.752 2 D HA 0.299 4.939 4.640 0.000 0.000 0.242 2 D C -1.011 175.320 176.300 0.052 0.000 1.295 2 D CA 0.571 54.593 54.000 0.037 0.000 0.846 2 D CB 0.896 41.711 40.800 0.024 0.000 1.454 2 D HN 0.308 nan 8.370 nan 0.000 0.535 3 T N 0.024 114.616 114.554 0.064 0.000 2.887 3 T HA 0.730 5.080 4.350 0.000 0.000 0.288 3 T C 0.086 174.847 174.700 0.101 0.000 1.021 3 T CA -0.838 61.312 62.100 0.083 0.000 1.000 3 T CB 2.812 71.723 68.868 0.073 0.000 1.034 3 T HN 0.272 nan 8.240 nan 0.000 0.467 4 I N 0.866 121.517 120.570 0.134 0.000 2.918 4 I HA 0.653 4.823 4.170 0.000 0.000 0.301 4 I C -1.978 174.273 176.117 0.223 0.000 1.312 4 I CA -1.131 60.266 61.300 0.162 0.000 1.007 4 I CB 2.274 40.365 38.000 0.151 0.000 1.281 4 I HN 0.544 nan 8.210 nan 0.000 0.440 5 V N 5.562 125.607 119.914 0.218 0.000 2.495 5 V HA 0.882 5.002 4.120 0.000 0.000 0.298 5 V C 0.102 176.381 176.094 0.308 0.000 1.031 5 V CA -0.337 62.121 62.300 0.262 0.000 0.871 5 V CB 1.340 33.293 31.823 0.216 0.000 0.988 5 V HN 0.906 nan 8.190 nan 0.000 0.432 6 A N 4.112 127.157 122.820 0.375 0.000 2.435 6 A HA 0.902 5.223 4.320 0.000 0.000 0.304 6 A C -1.260 176.561 177.584 0.394 0.000 1.064 6 A CA -0.586 51.684 52.037 0.389 0.000 0.727 6 A CB 2.153 21.392 19.000 0.398 0.000 1.284 6 A HN 0.638 nan 8.150 nan 0.000 0.415 7 V N 2.523 122.692 119.914 0.425 0.000 2.350 7 V HA 0.431 4.551 4.120 0.000 0.000 0.285 7 V C -0.303 175.955 176.094 0.273 0.000 1.014 7 V CA -0.368 62.140 62.300 0.347 0.000 0.831 7 V CB 0.975 33.017 31.823 0.365 0.000 1.000 7 V HN 1.011 nan 8.190 nan 0.000 0.433 8 E N 5.145 125.457 120.200 0.188 0.000 2.207 8 E HA 0.750 5.100 4.350 0.000 0.000 0.270 8 E C -1.512 175.085 176.600 -0.004 0.000 0.927 8 E CA -1.053 55.415 56.400 0.114 0.000 0.799 8 E CB 2.131 31.926 29.700 0.158 0.000 1.172 8 E HN 0.348 nan 8.360 nan 0.000 0.404 9 L N 2.675 123.860 121.223 -0.064 0.000 2.264 9 L HA 0.278 4.619 4.340 0.000 0.000 0.287 9 L C -0.567 176.326 176.870 0.038 0.000 1.039 9 L CA -0.238 54.499 54.840 -0.172 0.000 0.829 9 L CB 0.961 42.750 42.059 -0.451 0.000 1.211 9 L HN 0.616 nan 8.230 nan 0.000 0.427 10 D N 1.244 121.680 120.400 0.060 0.000 2.396 10 D HA 0.169 4.809 4.640 0.000 0.000 0.225 10 D C 1.088 177.435 176.300 0.079 0.000 1.121 10 D CA 0.115 54.081 54.000 -0.056 0.000 0.853 10 D CB 1.529 42.025 40.800 -0.507 0.000 1.043 10 D HN 0.672 nan 8.370 nan 0.000 0.500 11 T N 1.335 115.972 114.554 0.138 0.000 2.866 11 T HA -0.061 4.289 4.350 0.000 0.000 0.250 11 T C 1.073 175.820 174.700 0.079 0.000 1.033 11 T CA 0.324 62.480 62.100 0.093 0.000 1.145 11 T CB -0.396 68.547 68.868 0.126 0.000 0.866 11 T HN 0.309 nan 8.240 nan 0.000 0.434 12 Y N 5.296 125.631 120.300 0.058 0.000 2.691 12 Y HA 0.366 4.916 4.550 0.000 0.000 0.338 12 Y C -2.415 173.550 175.900 0.109 0.000 1.148 12 Y CA -3.461 54.684 58.100 0.074 0.000 1.430 12 Y CB 0.521 39.056 38.460 0.125 0.000 1.303 12 Y HN 0.176 nan 8.280 nan 0.000 0.499 13 P HA -0.100 nan 4.420 nan 0.000 0.252 13 P C -0.911 176.469 177.300 0.134 0.000 1.183 13 P CA 0.619 63.766 63.100 0.079 0.000 0.973 13 P CB 0.026 31.706 31.700 -0.034 0.000 0.990 14 N N 3.120 121.993 118.700 0.288 0.000 2.663 14 N HA 0.023 4.763 4.740 0.000 0.000 0.250 14 N C 1.173 176.744 175.510 0.102 0.000 1.129 14 N CA 0.050 53.250 53.050 0.249 0.000 0.995 14 N CB 0.328 38.949 38.487 0.223 0.000 1.324 14 N HN 0.353 nan 8.380 nan 0.000 0.512 15 T N -0.058 114.529 114.554 0.056 0.000 2.680 15 T HA -0.240 4.110 4.350 0.000 0.000 0.268 15 T C 1.105 175.803 174.700 -0.003 0.000 1.033 15 T CA 1.369 63.464 62.100 -0.009 0.000 1.152 15 T CB -0.178 68.679 68.868 -0.019 0.000 0.859 15 T HN 0.503 nan 8.240 nan 0.000 0.452 16 D N 0.934 121.348 120.400 0.024 0.000 2.362 16 D HA -0.100 4.541 4.640 0.000 0.000 0.215 16 D C 1.551 177.852 176.300 0.002 0.000 0.978 16 D CA 0.767 54.775 54.000 0.013 0.000 0.921 16 D CB -0.175 40.638 40.800 0.022 0.000 0.895 16 D HN 0.365 nan 8.370 nan 0.000 0.494 17 I N -0.552 120.020 120.570 0.002 0.000 2.685 17 I HA 0.156 4.327 4.170 0.000 0.000 0.251 17 I C 2.049 178.142 176.117 -0.039 0.000 1.102 17 I CA 1.004 62.296 61.300 -0.013 0.000 1.442 17 I CB -0.188 37.816 38.000 0.007 0.000 1.194 17 I HN 0.209 nan 8.210 nan 0.000 0.448 18 G N 0.168 108.933 108.800 -0.057 0.000 3.268 18 G HA2 -0.077 3.883 3.960 0.000 0.000 0.220 18 G HA3 -0.077 3.883 3.960 0.000 0.000 0.220 18 G C -0.599 174.206 174.900 -0.158 0.000 0.942 18 G CA -0.444 44.601 45.100 -0.092 0.000 0.918 18 G HN 0.254 nan 8.290 nan 0.000 0.658 19 D N 2.108 122.396 120.400 -0.188 0.000 2.304 19 D HA 0.409 5.049 4.640 0.000 0.000 0.247 19 D C -1.740 174.258 176.300 -0.503 0.000 1.089 19 D CA -1.106 52.618 54.000 -0.460 0.000 0.910 19 D CB 1.615 42.138 40.800 -0.462 0.000 1.199 19 D HN 0.126 nan 8.370 nan 0.000 0.426 20 P HA -0.049 nan 4.420 nan 0.000 0.282 20 P C 0.458 177.334 177.300 -0.706 0.000 1.273 20 P CA -0.263 62.416 63.100 -0.702 0.000 0.809 20 P CB 0.427 31.664 31.700 -0.772 0.000 1.246 21 S N -2.218 112.919 115.700 -0.938 0.000 2.577 21 S HA 0.174 4.644 4.470 0.000 0.000 0.219 21 S C -0.048 174.372 174.600 -0.300 0.000 0.962 21 S CA -0.138 57.763 58.200 -0.499 0.000 0.921 21 S CB -0.771 62.296 63.200 -0.221 0.000 0.789 21 S HN 0.452 nan 8.310 nan 0.000 0.497 22 Y N -1.105 119.201 120.300 0.009 0.000 2.829 22 Y HA 0.647 5.198 4.550 0.000 0.000 0.322 22 Y C -3.061 172.906 175.900 0.112 0.000 1.357 22 Y CA -3.120 54.980 58.100 -0.000 0.000 1.081 22 Y CB -0.155 38.298 38.460 -0.011 0.000 1.339 22 Y HN -0.261 nan 8.280 nan 0.000 0.469 23 P HA 0.066 nan 4.420 nan 0.000 0.265 23 P C -1.022 176.557 177.300 0.465 0.000 1.193 23 P CA 1.020 64.225 63.100 0.173 0.000 0.765 23 P CB 0.283 31.856 31.700 -0.211 0.000 0.823 24 H N 2.004 121.322 119.070 0.413 0.000 3.008 24 H HA 0.679 5.236 4.556 0.000 0.000 0.354 24 H C -0.698 174.870 175.328 0.400 0.000 1.252 24 H CA -1.229 55.094 56.048 0.459 0.000 1.117 24 H CB 1.305 31.233 29.762 0.276 0.000 1.857 24 H HN 0.351 nan 8.280 nan 0.000 0.547 25 I N -1.095 119.702 120.570 0.380 0.000 2.740 25 I HA 0.917 5.087 4.170 0.000 0.000 0.303 25 I C -0.177 176.052 176.117 0.188 0.000 1.044 25 I CA -0.893 60.501 61.300 0.157 0.000 1.064 25 I CB 2.386 40.390 38.000 0.006 0.000 1.249 25 I HN 0.935 nan 8.210 nan 0.000 0.433 26 G N 3.669 112.552 108.800 0.137 0.000 2.349 26 G HA2 0.454 4.414 3.960 0.000 0.000 0.294 26 G HA3 0.454 4.414 3.960 0.000 0.000 0.294 26 G C -1.763 173.203 174.900 0.110 0.000 1.380 26 G CA -0.780 44.391 45.100 0.119 0.000 0.811 26 G HN 0.437 nan 8.290 nan 0.000 0.519 27 I N 1.291 121.903 120.570 0.070 0.000 2.353 27 I HA 0.410 4.580 4.170 0.000 0.000 0.293 27 I C -0.990 175.140 176.117 0.022 0.000 0.992 27 I CA -1.427 59.929 61.300 0.094 0.000 1.268 27 I CB 1.138 39.214 38.000 0.126 0.000 1.387 27 I HN 0.291 nan 8.210 nan 0.000 0.478 28 D N 6.945 127.415 120.400 0.117 0.000 2.344 28 D HA 0.469 5.109 4.640 0.000 0.000 0.239 28 D C -0.246 176.151 176.300 0.162 0.000 1.064 28 D CA -0.206 53.821 54.000 0.046 0.000 0.829 28 D CB 2.065 42.820 40.800 -0.074 0.000 1.129 28 D HN 0.113 nan 8.370 nan 0.000 0.506 29 I N 2.456 123.076 120.570 0.082 0.000 2.420 29 I HA 0.230 4.400 4.170 0.000 0.000 0.282 29 I C 1.064 177.253 176.117 0.119 0.000 1.019 29 I CA -0.528 60.863 61.300 0.153 0.000 1.130 29 I CB 0.954 39.055 38.000 0.168 0.000 1.262 29 I HN 0.459 nan 8.210 nan 0.000 0.454 30 K N 1.871 122.384 120.400 0.189 0.000 3.471 30 K HA -0.186 4.135 4.320 0.000 0.000 0.289 30 K C 0.461 177.157 176.600 0.160 0.000 0.879 30 K CA 1.529 57.915 56.287 0.165 0.000 1.257 30 K CB -0.658 31.902 32.500 0.101 0.000 1.334 30 K HN 0.801 nan 8.250 nan 0.000 0.491 31 S N -1.197 114.494 115.700 -0.015 0.000 2.688 31 S HA 0.456 4.927 4.470 0.000 0.000 0.275 31 S C 1.202 175.193 174.600 -1.014 0.000 1.175 31 S CA -0.175 57.861 58.200 -0.273 0.000 0.818 31 S CB 1.951 65.058 63.200 -0.154 0.000 1.157 31 S HN 0.187 nan 8.310 nan 0.000 0.482 32 V N -0.062 119.351 119.914 -0.834 0.000 2.407 32 V HA 0.076 4.197 4.120 0.000 0.000 0.248 32 V C 1.310 177.128 176.094 -0.461 0.000 1.055 32 V CA 1.009 62.836 62.300 -0.789 0.000 1.049 32 V CB -1.309 30.360 31.823 -0.258 0.000 0.662 32 V HN 0.772 nan 8.190 nan 0.000 0.455 33 R N 2.833 123.149 120.500 -0.307 0.000 3.416 33 R HA 0.127 4.467 4.340 0.000 0.000 0.188 33 R C 0.470 176.650 176.300 -0.201 0.000 1.727 33 R CA 0.359 56.343 56.100 -0.194 0.000 1.165 33 R CB -1.572 28.648 30.300 -0.134 0.000 1.277 33 R HN 0.690 nan 8.270 nan 0.000 0.679 34 S N 1.850 117.437 115.700 -0.189 0.000 2.571 34 S HA -0.039 4.431 4.470 0.000 0.000 0.298 34 S C 1.275 175.756 174.600 -0.198 0.000 1.280 34 S CA -0.200 57.908 58.200 -0.153 0.000 1.052 34 S CB 0.884 64.055 63.200 -0.050 0.000 0.799 34 S HN 0.311 nan 8.310 nan 0.000 0.501 35 K N 1.305 121.513 120.400 -0.321 0.000 2.167 35 K HA 0.162 4.482 4.320 0.000 0.000 0.203 35 K C 0.630 176.941 176.600 -0.481 0.000 1.052 35 K CA 1.059 57.007 56.287 -0.565 0.000 0.956 35 K CB 0.034 31.784 32.500 -1.250 0.000 0.735 35 K HN 0.559 nan 8.250 nan 0.000 0.451 36 K N 0.662 120.870 120.400 -0.320 0.000 2.426 36 K HA 0.249 4.569 4.320 0.000 0.000 0.251 36 K C -0.946 175.648 176.600 -0.010 0.000 0.941 36 K CA -0.326 55.900 56.287 -0.103 0.000 0.808 36 K CB 1.959 34.474 32.500 0.025 0.000 1.265 36 K HN 0.048 nan 8.250 nan 0.000 0.432 37 T N -1.186 113.391 114.554 0.038 0.000 2.901 37 T HA 0.908 5.258 4.350 0.000 0.000 0.293 37 T C -1.092 173.692 174.700 0.140 0.000 1.084 37 T CA -0.932 61.225 62.100 0.095 0.000 1.008 37 T CB 1.919 70.819 68.868 0.052 0.000 1.170 37 T HN 0.643 nan 8.240 nan 0.000 0.509 38 A N 0.843 123.793 122.820 0.217 0.000 2.599 38 A HA 0.718 5.038 4.320 0.000 0.000 0.294 38 A C -1.276 176.515 177.584 0.345 0.000 1.055 38 A CA -1.037 51.139 52.037 0.231 0.000 0.683 38 A CB 1.458 20.562 19.000 0.174 0.000 1.278 38 A HN 1.005 nan 8.150 nan 0.000 0.412 39 K N 1.222 121.795 120.400 0.288 0.000 2.264 39 K HA 0.436 4.756 4.320 0.000 0.000 0.277 39 K C -1.138 175.617 176.600 0.258 0.000 1.067 39 K CA -0.300 56.144 56.287 0.260 0.000 0.900 39 K CB 0.654 33.103 32.500 -0.086 0.000 1.124 39 K HN 0.708 nan 8.250 nan 0.000 0.469 40 W N 4.738 126.108 121.300 0.118 0.000 2.573 40 W HA 0.349 5.009 4.660 0.001 0.000 0.326 40 W C -1.196 175.394 176.519 0.118 0.000 1.049 40 W CA -0.938 56.479 57.345 0.120 0.000 1.220 40 W CB 0.636 30.183 29.460 0.145 0.000 1.373 40 W HN 0.525 nan 8.180 nan 0.000 0.507 41 N N 6.368 125.059 118.700 -0.015 0.000 2.671 41 N HA 0.051 4.791 4.740 0.000 0.000 0.274 41 N C 0.508 175.812 175.510 -0.343 0.000 1.188 41 N CA -0.166 52.770 53.050 -0.191 0.000 1.065 41 N CB 0.213 38.677 38.487 -0.039 0.000 1.415 41 N HN 0.332 nan 8.380 nan 0.000 0.511 42 M N 1.516 120.745 119.600 -0.618 0.000 2.209 42 M HA -0.166 4.315 4.480 0.000 0.000 0.361 42 M C -0.041 176.037 176.300 -0.370 0.000 1.211 42 M CA 1.383 56.386 55.300 -0.494 0.000 0.899 42 M CB 0.266 32.545 32.600 -0.536 0.000 1.817 42 M HN 0.463 nan 8.290 nan 0.000 0.476 43 Q N 2.718 122.273 119.800 -0.409 0.000 2.771 43 Q HA 0.144 4.485 4.340 0.000 0.000 0.247 43 Q C -0.964 174.934 176.000 -0.169 0.000 0.986 43 Q CA -0.548 54.974 55.803 -0.468 0.000 0.713 43 Q CB 1.112 29.186 28.738 -1.106 0.000 1.241 43 Q HN 0.541 nan 8.270 nan 0.000 0.488 44 D N 0.489 120.836 120.400 -0.090 0.000 2.493 44 D HA 0.044 4.685 4.640 0.000 0.000 0.240 44 D C 1.176 177.482 176.300 0.009 0.000 1.142 44 D CA 1.936 55.935 54.000 -0.000 0.000 0.872 44 D CB 0.754 41.543 40.800 -0.018 0.000 1.173 44 D HN 0.791 nan 8.370 nan 0.000 0.467 45 G N 2.678 111.515 108.800 0.061 0.000 2.162 45 G HA2 -0.277 3.684 3.960 0.000 0.000 0.260 45 G HA3 -0.277 3.684 3.960 0.000 0.000 0.260 45 G C 0.388 175.317 174.900 0.049 0.000 0.976 45 G CA 0.721 45.853 45.100 0.053 0.000 0.655 45 G HN 0.614 nan 8.290 nan 0.000 0.533 46 K N -0.247 120.190 120.400 0.061 0.000 2.123 46 K HA 0.715 5.035 4.320 0.000 0.000 0.248 46 K C 0.428 177.112 176.600 0.141 0.000 0.969 46 K CA -0.872 55.455 56.287 0.066 0.000 0.882 46 K CB 1.676 34.152 32.500 -0.041 0.000 1.080 46 K HN 0.121 nan 8.250 nan 0.000 0.441 47 V N 2.157 122.128 119.914 0.095 0.000 2.488 47 V HA 0.498 4.618 4.120 0.000 0.000 0.277 47 V C 0.761 176.792 176.094 -0.104 0.000 1.046 47 V CA -0.172 62.122 62.300 -0.010 0.000 0.986 47 V CB 0.843 32.650 31.823 -0.026 0.000 0.989 47 V HN 0.812 nan 8.190 nan 0.000 0.475 48 G N 3.096 111.533 108.800 -0.604 0.000 2.685 48 G HA2 0.766 4.727 3.960 0.000 0.000 0.298 48 G HA3 0.766 4.727 3.960 0.000 0.000 0.298 48 G C -0.892 173.490 174.900 -0.863 0.000 1.277 48 G CA -0.564 43.841 45.100 -1.158 0.000 0.986 48 G HN 0.592 nan 8.290 nan 0.000 0.487 49 T N -0.206 114.009 114.554 -0.564 0.000 3.483 49 T HA 0.595 4.945 4.350 0.000 0.000 0.329 49 T C -0.211 174.253 174.700 -0.393 0.000 1.014 49 T CA -0.130 61.779 62.100 -0.319 0.000 1.056 49 T CB 1.242 69.971 68.868 -0.231 0.000 1.090 49 T HN 1.025 nan 8.240 nan 0.000 0.460 50 A N 2.962 125.343 122.820 -0.732 0.000 2.295 50 A HA 0.883 5.203 4.320 0.000 0.000 0.318 50 A C -0.788 176.239 177.584 -0.930 0.000 1.134 50 A CA -0.430 51.065 52.037 -0.903 0.000 0.827 50 A CB 0.474 18.481 19.000 -1.654 0.000 1.136 50 A HN 0.933 nan 8.150 nan 0.000 0.493 51 H N -1.073 117.805 119.070 -0.320 0.000 2.961 51 H HA 0.744 5.300 4.556 0.000 0.000 0.371 51 H C -1.173 174.078 175.328 -0.128 0.000 1.190 51 H CA -0.395 55.546 56.048 -0.180 0.000 1.138 51 H CB 1.778 31.472 29.762 -0.113 0.000 1.816 51 H HN 0.527 nan 8.280 nan 0.000 0.551 52 I N 3.283 123.869 120.570 0.027 0.000 2.690 52 I HA 0.275 4.445 4.170 0.000 0.000 0.286 52 I C -1.059 175.181 176.117 0.205 0.000 1.313 52 I CA -0.525 60.813 61.300 0.063 0.000 1.070 52 I CB 1.503 39.452 38.000 -0.085 0.000 1.323 52 I HN 0.475 nan 8.210 nan 0.000 0.432 53 I N 2.940 123.685 120.570 0.291 0.000 3.002 53 I HA 0.816 4.986 4.170 0.000 0.000 0.310 53 I C -1.489 174.818 176.117 0.316 0.000 1.087 53 I CA -0.981 60.545 61.300 0.377 0.000 1.017 53 I CB 2.631 40.730 38.000 0.164 0.000 1.226 53 I HN 0.724 nan 8.210 nan 0.000 0.443 54 Y N 2.440 122.752 120.300 0.019 0.000 2.851 54 Y HA 0.427 4.977 4.550 0.000 0.000 0.359 54 Y C -2.156 173.643 175.900 -0.168 0.000 1.231 54 Y CA -0.690 57.310 58.100 -0.167 0.000 1.106 54 Y CB 1.498 39.628 38.460 -0.550 0.000 1.409 54 Y HN 1.013 nan 8.280 nan 0.000 0.454 55 N N 0.629 118.891 118.700 -0.730 0.000 3.521 55 N HA 0.090 4.830 4.740 0.000 0.000 0.228 55 N C -1.228 174.002 175.510 -0.466 0.000 1.328 55 N CA -0.211 52.703 53.050 -0.227 0.000 0.907 55 N CB 1.438 39.875 38.487 -0.083 0.000 1.487 55 N HN 0.521 nan 8.380 nan 0.000 0.503 56 S N 0.282 115.950 115.700 -0.052 0.000 2.356 56 S HA -0.091 4.379 4.470 0.000 0.000 0.223 56 S C 1.885 176.427 174.600 -0.097 0.000 1.032 56 S CA 1.386 59.562 58.200 -0.039 0.000 1.005 56 S CB -0.258 62.971 63.200 0.048 0.000 0.867 56 S HN 0.415 nan 8.310 nan 0.000 0.449 57 V N 2.457 122.321 119.914 -0.083 0.000 2.218 57 V HA -0.289 3.831 4.120 0.000 0.000 0.251 57 V C 2.090 178.115 176.094 -0.115 0.000 1.057 57 V CA 2.316 64.570 62.300 -0.076 0.000 1.022 57 V CB -0.610 31.175 31.823 -0.063 0.000 0.645 57 V HN 0.453 nan 8.190 nan 0.000 0.451 58 D N -0.952 119.346 120.400 -0.170 0.000 2.213 58 D HA -0.015 4.625 4.640 0.000 0.000 0.205 58 D C 1.091 177.223 176.300 -0.281 0.000 0.961 58 D CA 0.391 54.271 54.000 -0.200 0.000 0.853 58 D CB -0.169 40.505 40.800 -0.210 0.000 0.967 58 D HN 0.523 nan 8.370 nan 0.000 0.496 59 K N 0.330 120.447 120.400 -0.472 0.000 3.156 59 K HA -0.239 4.081 4.320 0.000 0.000 0.266 59 K C 0.182 176.510 176.600 -0.454 0.000 0.966 59 K CA 0.257 56.185 56.287 -0.598 0.000 0.719 59 K CB -1.350 31.012 32.500 -0.229 0.000 1.333 59 K HN 0.138 nan 8.250 nan 0.000 0.468 60 R N 1.516 121.710 120.500 -0.509 0.000 2.371 60 R HA 0.216 4.556 4.340 0.000 0.000 0.312 60 R C -0.763 175.503 176.300 -0.057 0.000 0.980 60 R CA -0.887 55.086 56.100 -0.211 0.000 0.867 60 R CB 0.693 30.903 30.300 -0.150 0.000 1.163 60 R HN 0.112 nan 8.270 nan 0.000 0.492 61 L N 3.147 124.448 121.223 0.129 0.000 2.565 61 L HA 0.148 4.489 4.340 0.000 0.000 0.275 61 L C -0.605 176.381 176.870 0.194 0.000 1.137 61 L CA 1.082 56.076 54.840 0.256 0.000 0.915 61 L CB 0.797 43.042 42.059 0.311 0.000 1.232 61 L HN 0.482 nan 8.230 nan 0.000 0.473 62 S N 3.019 118.822 115.700 0.172 0.000 2.503 62 S HA 0.928 5.398 4.470 0.000 0.000 0.301 62 S C -0.595 174.085 174.600 0.133 0.000 1.087 62 S CA -0.315 57.965 58.200 0.133 0.000 1.042 62 S CB 1.567 64.820 63.200 0.088 0.000 1.043 62 S HN 0.797 nan 8.310 nan 0.000 0.489 63 A N 2.385 125.266 122.820 0.101 0.000 2.454 63 A HA 0.850 5.170 4.320 0.000 0.000 0.302 63 A C -1.541 176.064 177.584 0.035 0.000 1.079 63 A CA -0.624 51.455 52.037 0.070 0.000 0.731 63 A CB 1.510 20.547 19.000 0.061 0.000 1.299 63 A HN 0.688 nan 8.150 nan 0.000 0.413 64 V N 1.752 121.678 119.914 0.020 0.000 2.462 64 V HA 0.404 4.524 4.120 0.000 0.000 0.288 64 V C -0.701 175.385 176.094 -0.013 0.000 1.020 64 V CA -0.577 61.731 62.300 0.013 0.000 0.857 64 V CB 1.286 33.115 31.823 0.010 0.000 1.013 64 V HN 0.757 nan 8.190 nan 0.000 0.431 65 V N 2.917 122.768 119.914 -0.105 0.000 2.318 65 V HA 0.623 4.743 4.120 0.000 0.000 0.271 65 V C 0.509 176.534 176.094 -0.114 0.000 1.030 65 V CA -0.320 61.837 62.300 -0.237 0.000 0.844 65 V CB 0.834 32.322 31.823 -0.558 0.000 1.015 65 V HN 0.897 nan 8.190 nan 0.000 0.460 66 S N 3.713 119.370 115.700 -0.072 0.000 2.690 66 S HA 0.843 5.313 4.470 0.000 0.000 0.291 66 S C -1.057 173.478 174.600 -0.108 0.000 1.138 66 S CA -0.760 57.437 58.200 -0.005 0.000 1.013 66 S CB 1.603 64.833 63.200 0.050 0.000 1.053 66 S HN 0.559 nan 8.310 nan 0.000 0.539 67 Y N 0.436 120.799 120.300 0.106 0.000 2.504 67 Y HA 0.448 4.998 4.550 0.001 0.000 0.344 67 Y C -2.560 173.368 175.900 0.047 0.000 1.023 67 Y CA -2.276 55.871 58.100 0.080 0.000 1.020 67 Y CB 2.513 41.049 38.460 0.127 0.000 1.282 67 Y HN 0.507 nan 8.280 nan 0.000 0.454 68 P HA 0.050 nan 4.420 nan 0.000 0.271 68 P C -0.429 176.933 177.300 0.102 0.000 1.226 68 P CA 0.626 63.803 63.100 0.130 0.000 0.765 68 P CB 0.748 32.505 31.700 0.096 0.000 0.835 69 N N -0.904 117.841 118.700 0.075 0.000 2.825 69 N HA -0.179 4.561 4.740 0.000 0.000 0.206 69 N C 0.440 175.985 175.510 0.059 0.000 1.057 69 N CA 1.847 54.927 53.050 0.050 0.000 1.343 69 N CB -1.612 36.893 38.487 0.031 0.000 0.942 69 N HN 0.611 nan 8.380 nan 0.000 0.562 70 A N 1.332 124.210 122.820 0.096 0.000 2.304 70 A HA 0.432 4.752 4.320 0.000 0.000 0.271 70 A C 0.069 177.730 177.584 0.127 0.000 1.091 70 A CA 0.059 52.163 52.037 0.111 0.000 0.812 70 A CB 0.514 19.610 19.000 0.159 0.000 1.056 70 A HN 0.158 nan 8.150 nan 0.000 0.489 71 D N 0.308 120.776 120.400 0.113 0.000 2.313 71 D HA 0.491 5.131 4.640 0.000 0.000 0.247 71 D C 0.482 176.863 176.300 0.135 0.000 1.094 71 D CA 0.562 54.623 54.000 0.102 0.000 0.925 71 D CB 1.440 42.281 40.800 0.067 0.000 1.188 71 D HN 0.708 nan 8.370 nan 0.000 0.430 72 A N 1.236 124.116 122.820 0.100 0.000 2.462 72 A HA 0.409 4.729 4.320 0.000 0.000 0.243 72 A C 0.407 178.057 177.584 0.109 0.000 1.076 72 A CA -0.060 52.036 52.037 0.098 0.000 0.773 72 A CB 0.094 19.125 19.000 0.052 0.000 1.010 72 A HN 0.455 nan 8.150 nan 0.000 0.493 73 T N 0.325 114.950 114.554 0.119 0.000 2.809 73 T HA 0.623 4.974 4.350 0.000 0.000 0.284 73 T C -0.295 174.446 174.700 0.069 0.000 0.992 73 T CA 0.148 62.325 62.100 0.128 0.000 0.957 73 T CB 0.703 69.713 68.868 0.237 0.000 0.942 73 T HN 1.638 nan 8.240 nan 0.000 0.439 74 S N 3.150 118.893 115.700 0.071 0.000 2.632 74 S HA 0.885 5.355 4.470 0.000 0.000 0.289 74 S C -1.024 173.621 174.600 0.075 0.000 1.115 74 S CA -0.658 57.576 58.200 0.056 0.000 0.889 74 S CB 1.901 65.125 63.200 0.041 0.000 1.116 74 S HN 1.470 nan 8.310 nan 0.000 0.486 75 V N 0.798 120.759 119.914 0.078 0.000 3.048 75 V HA 0.837 4.958 4.120 0.000 0.000 0.303 75 V C -1.621 174.540 176.094 0.111 0.000 1.214 75 V CA -0.161 62.198 62.300 0.098 0.000 0.984 75 V CB 2.121 34.008 31.823 0.108 0.000 1.054 75 V HN 1.153 nan 8.190 nan 0.000 0.430 76 S N 4.873 120.650 115.700 0.129 0.000 2.619 76 S HA 0.625 5.095 4.470 0.000 0.000 0.280 76 S C -1.707 173.027 174.600 0.223 0.000 1.150 76 S CA -0.377 57.910 58.200 0.145 0.000 0.978 76 S CB 1.504 64.757 63.200 0.089 0.000 1.041 76 S HN 0.865 nan 8.310 nan 0.000 0.485 77 Y N 1.581 121.920 120.300 0.064 0.000 2.425 77 Y HA 0.434 4.985 4.550 0.001 0.000 0.344 77 Y C -1.204 174.728 175.900 0.052 0.000 0.969 77 Y CA -0.833 57.303 58.100 0.060 0.000 1.052 77 Y CB 1.142 39.646 38.460 0.075 0.000 1.215 77 Y HN 0.494 nan 8.280 nan 0.000 0.451 78 D N 4.817 124.882 120.400 -0.560 0.000 2.313 78 D HA 0.393 5.033 4.640 0.000 0.000 0.239 78 D C -1.048 174.948 176.300 -0.506 0.000 1.142 78 D CA 0.334 54.082 54.000 -0.420 0.000 0.847 78 D CB 1.639 42.249 40.800 -0.316 0.000 1.082 78 D HN 0.350 nan 8.370 nan 0.000 0.480 79 V N 1.799 121.598 119.914 -0.192 0.000 3.178 79 V HA 0.285 4.405 4.120 0.000 0.000 0.302 79 V C -1.645 174.482 176.094 0.054 0.000 1.262 79 V CA -0.826 61.439 62.300 -0.058 0.000 1.030 79 V CB 2.814 34.683 31.823 0.076 0.000 1.074 79 V HN 0.310 nan 8.190 nan 0.000 0.438 80 D N 3.887 124.315 120.400 0.047 0.000 2.485 80 D HA 0.280 4.920 4.640 0.000 0.000 0.221 80 D C 0.818 177.156 176.300 0.064 0.000 1.112 80 D CA -0.069 53.968 54.000 0.062 0.000 0.911 80 D CB 1.668 42.475 40.800 0.011 0.000 1.019 80 D HN 0.453 nan 8.370 nan 0.000 0.516 81 L N 2.859 124.141 121.223 0.099 0.000 2.131 81 L HA -0.158 4.183 4.340 0.000 0.000 0.210 81 L C 1.857 178.714 176.870 -0.021 0.000 1.092 81 L CA 1.399 56.237 54.840 -0.004 0.000 0.759 81 L CB -0.366 41.582 42.059 -0.184 0.000 0.903 81 L HN 0.351 nan 8.230 nan 0.000 0.435 82 N N -0.501 118.199 118.700 0.001 0.000 2.061 82 N HA -0.227 4.513 4.740 0.000 0.000 0.193 82 N C 1.131 176.562 175.510 -0.133 0.000 1.030 82 N CA 1.584 54.586 53.050 -0.079 0.000 0.856 82 N CB -0.163 38.275 38.487 -0.082 0.000 1.023 82 N HN 0.395 nan 8.380 nan 0.000 0.424 83 D N -0.097 120.257 120.400 -0.077 0.000 2.269 83 D HA -0.039 4.601 4.640 0.000 0.000 0.208 83 D C 1.835 178.109 176.300 -0.044 0.000 0.963 83 D CA 0.666 54.623 54.000 -0.073 0.000 0.864 83 D CB 0.093 40.867 40.800 -0.043 0.000 0.936 83 D HN 0.192 nan 8.370 nan 0.000 0.505 84 V N 0.446 120.349 119.914 -0.019 0.000 2.521 84 V HA 0.070 4.191 4.120 0.000 0.000 0.239 84 V C 1.404 177.504 176.094 0.010 0.000 1.053 84 V CA 0.180 62.486 62.300 0.008 0.000 1.073 84 V CB 0.282 32.130 31.823 0.042 0.000 0.746 84 V HN 0.086 nan 8.190 nan 0.000 0.476 85 L N 2.179 123.402 121.223 0.001 0.000 2.453 85 L HA 0.307 4.647 4.340 0.000 0.000 0.261 85 L C -2.048 174.828 176.870 0.010 0.000 1.179 85 L CA -1.359 53.490 54.840 0.016 0.000 0.813 85 L CB 0.946 43.010 42.059 0.008 0.000 1.110 85 L HN 0.179 nan 8.230 nan 0.000 0.466 86 P HA 0.012 nan 4.420 nan 0.000 0.275 86 P C 0.231 177.585 177.300 0.090 0.000 1.228 86 P CA -0.257 62.888 63.100 0.074 0.000 0.786 86 P CB 0.611 32.373 31.700 0.103 0.000 0.927 87 E N 1.693 121.947 120.200 0.090 0.000 2.187 87 E HA -0.195 4.156 4.350 0.000 0.000 0.199 87 E C -0.669 175.949 176.600 0.030 0.000 1.004 87 E CA 1.225 57.660 56.400 0.058 0.000 0.813 87 E CB 0.033 29.817 29.700 0.141 0.000 0.736 87 E HN 0.468 nan 8.360 nan 0.000 0.468 88 W N -0.133 121.281 121.300 0.190 0.000 2.538 88 W HA 0.472 5.132 4.660 0.001 0.000 0.322 88 W C -0.416 176.183 176.519 0.133 0.000 1.028 88 W CA -0.701 56.795 57.345 0.253 0.000 1.228 88 W CB 1.544 31.142 29.460 0.229 0.000 1.356 88 W HN -0.273 nan 8.180 nan 0.000 0.452 89 V N 3.445 123.556 119.914 0.329 0.000 3.229 89 V HA 0.659 4.779 4.120 0.000 0.000 0.310 89 V C -0.779 175.396 176.094 0.136 0.000 1.206 89 V CA -1.277 61.134 62.300 0.186 0.000 1.051 89 V CB 2.287 34.192 31.823 0.136 0.000 1.183 89 V HN 0.508 nan 8.190 nan 0.000 0.466 90 R N 0.016 120.528 120.500 0.019 0.000 2.744 90 R HA 0.755 5.095 4.340 0.000 0.000 0.279 90 R C -2.053 174.130 176.300 -0.196 0.000 0.977 90 R CA -0.476 55.592 56.100 -0.053 0.000 0.906 90 R CB 2.263 32.524 30.300 -0.066 0.000 1.197 90 R HN 0.486 nan 8.270 nan 0.000 0.463 91 V N 2.848 122.646 119.914 -0.193 0.000 2.409 91 V HA 0.729 4.849 4.120 0.000 0.000 0.291 91 V C 0.184 176.206 176.094 -0.121 0.000 1.020 91 V CA -0.181 61.944 62.300 -0.291 0.000 0.848 91 V CB 1.471 33.034 31.823 -0.435 0.000 0.990 91 V HN 0.985 nan 8.190 nan 0.000 0.430 92 G N 4.218 112.817 108.800 -0.335 0.000 2.975 92 G HA2 0.780 4.740 3.960 0.000 0.000 0.291 92 G HA3 0.780 4.740 3.960 0.000 0.000 0.291 92 G C -1.788 173.136 174.900 0.040 0.000 1.334 92 G CA -0.689 44.449 45.100 0.063 0.000 0.843 92 G HN 0.538 nan 8.290 nan 0.000 0.548 93 L N 0.438 121.711 121.223 0.083 0.000 2.408 93 L HA 0.683 5.023 4.340 0.000 0.000 0.268 93 L C -0.391 176.412 176.870 -0.112 0.000 0.986 93 L CA -0.698 54.020 54.840 -0.203 0.000 0.820 93 L CB 2.284 43.924 42.059 -0.699 0.000 1.303 93 L HN 0.548 nan 8.230 nan 0.000 0.411 94 S N 1.567 117.156 115.700 -0.185 0.000 2.570 94 S HA 0.954 5.424 4.470 0.000 0.000 0.286 94 S C -1.142 173.341 174.600 -0.194 0.000 1.099 94 S CA -0.297 57.749 58.200 -0.257 0.000 0.913 94 S CB 2.069 64.983 63.200 -0.477 0.000 1.085 94 S HN 0.734 nan 8.310 nan 0.000 0.480 95 A N 1.718 124.443 122.820 -0.157 0.000 2.612 95 A HA 0.848 5.168 4.320 0.000 0.000 0.293 95 A C -0.926 176.614 177.584 -0.073 0.000 1.075 95 A CA -0.559 51.422 52.037 -0.093 0.000 0.680 95 A CB 1.718 20.682 19.000 -0.061 0.000 1.279 95 A HN 0.684 nan 8.150 nan 0.000 0.411 96 S N -0.787 114.896 115.700 -0.028 0.000 2.564 96 S HA 0.909 5.379 4.470 0.000 0.000 0.274 96 S C -0.785 173.826 174.600 0.019 0.000 1.124 96 S CA -0.165 58.027 58.200 -0.014 0.000 0.869 96 S CB 2.025 65.216 63.200 -0.013 0.000 1.105 96 S HN 1.097 nan 8.310 nan 0.000 0.472 97 T N 1.102 115.660 114.554 0.006 0.000 2.868 97 T HA 0.738 5.088 4.350 0.000 0.000 0.306 97 T C 0.385 175.079 174.700 -0.010 0.000 1.224 97 T CA 0.225 62.337 62.100 0.020 0.000 1.012 97 T CB 1.582 70.463 68.868 0.022 0.000 1.221 97 T HN 0.814 nan 8.240 nan 0.000 0.499 98 G N 0.190 108.976 108.800 -0.023 0.000 3.302 98 G HA2 0.219 4.179 3.960 0.000 0.000 0.137 98 G HA3 0.219 4.179 3.960 0.000 0.000 0.137 98 G C 0.396 175.219 174.900 -0.128 0.000 1.353 98 G CA -0.211 44.845 45.100 -0.073 0.000 0.965 98 G HN 0.581 nan 8.290 nan 0.000 0.564 99 L N -0.482 120.604 121.223 -0.227 0.000 2.467 99 L HA 0.490 4.830 4.340 0.000 0.000 0.213 99 L C 0.573 177.210 176.870 -0.388 0.000 1.053 99 L CA -0.166 54.443 54.840 -0.385 0.000 0.847 99 L CB -0.104 41.526 42.059 -0.715 0.000 1.075 99 L HN 0.118 nan 8.230 nan 0.000 0.479 100 Y N 1.298 121.546 120.300 -0.086 0.000 2.299 100 Y HA 0.329 4.880 4.550 0.000 0.000 0.326 100 Y C 0.477 176.392 175.900 0.025 0.000 1.164 100 Y CA -0.547 57.547 58.100 -0.010 0.000 1.234 100 Y CB 0.931 39.398 38.460 0.011 0.000 1.219 100 Y HN -0.119 nan 8.280 nan 0.000 0.497 101 K N 2.473 123.028 120.400 0.259 0.000 2.098 101 K HA 0.438 4.758 4.320 0.000 0.000 0.258 101 K C -0.749 175.938 176.600 0.145 0.000 0.973 101 K CA -0.668 55.710 56.287 0.153 0.000 0.898 101 K CB 1.643 34.225 32.500 0.136 0.000 1.057 101 K HN 0.703 nan 8.250 nan 0.000 0.447 102 E N 0.285 120.552 120.200 0.112 0.000 2.381 102 E HA 0.098 4.448 4.350 0.000 0.000 0.281 102 E C -1.639 175.020 176.600 0.098 0.000 1.151 102 E CA -0.408 56.060 56.400 0.113 0.000 0.904 102 E CB 1.617 31.396 29.700 0.132 0.000 1.234 102 E HN 0.489 nan 8.360 nan 0.000 0.427 103 T N 2.002 116.622 114.554 0.110 0.000 2.902 103 T HA 0.504 4.854 4.350 0.000 0.000 0.283 103 T C -0.531 174.244 174.700 0.125 0.000 1.009 103 T CA -0.778 61.383 62.100 0.102 0.000 1.051 103 T CB 0.535 69.460 68.868 0.096 0.000 0.999 103 T HN 0.316 nan 8.240 nan 0.000 0.474 104 N N 1.963 120.722 118.700 0.098 0.000 2.752 104 N HA 0.172 4.912 4.740 0.000 0.000 0.260 104 N C -0.873 174.687 175.510 0.084 0.000 1.562 104 N CA -0.385 52.725 53.050 0.100 0.000 0.788 104 N CB 1.609 40.128 38.487 0.053 0.000 1.192 104 N HN 0.571 nan 8.380 nan 0.000 0.503 105 T N 0.263 114.895 114.554 0.131 0.000 2.824 105 T HA 0.660 5.010 4.350 0.000 0.000 0.280 105 T C -0.164 174.642 174.700 0.176 0.000 0.995 105 T CA -0.387 61.785 62.100 0.120 0.000 1.009 105 T CB 0.731 69.667 68.868 0.113 0.000 0.955 105 T HN 0.153 nan 8.240 nan 0.000 0.452 106 I N 5.800 126.477 120.570 0.177 0.000 2.377 106 I HA 0.317 4.487 4.170 0.000 0.000 0.293 106 I C 1.001 177.314 176.117 0.326 0.000 0.987 106 I CA -0.645 60.817 61.300 0.270 0.000 1.185 106 I CB 1.753 39.873 38.000 0.200 0.000 1.341 106 I HN 0.656 nan 8.210 nan 0.000 0.455 107 L N 2.727 124.111 121.223 0.269 0.000 2.185 107 L HA 0.252 4.592 4.340 0.000 0.000 0.198 107 L C 0.982 177.961 176.870 0.181 0.000 1.079 107 L CA 0.566 55.521 54.840 0.191 0.000 0.780 107 L CB -0.436 41.701 42.059 0.130 0.000 0.955 107 L HN 0.524 nan 8.230 nan 0.000 0.462 108 S N -1.586 114.258 115.700 0.239 0.000 2.566 108 S HA 0.551 5.022 4.470 0.000 0.000 0.298 108 S C -2.179 172.720 174.600 0.498 0.000 1.083 108 S CA -0.455 57.907 58.200 0.271 0.000 0.978 108 S CB 1.920 65.243 63.200 0.205 0.000 1.073 108 S HN 0.207 nan 8.310 nan 0.000 0.491 109 W N 3.203 124.712 121.300 0.348 0.000 3.211 109 W HA 0.592 5.253 4.660 0.000 0.000 0.335 109 W C -1.329 175.447 176.519 0.428 0.000 1.113 109 W CA -0.873 56.765 57.345 0.489 0.000 1.235 109 W CB 1.329 31.187 29.460 0.662 0.000 1.365 109 W HN 0.680 nan 8.180 nan 0.000 0.476 110 S N 5.525 121.624 115.700 0.666 0.000 2.557 110 S HA 0.806 5.277 4.470 0.000 0.000 0.291 110 S C -1.803 172.913 174.600 0.194 0.000 1.116 110 S CA -0.486 57.890 58.200 0.294 0.000 0.992 110 S CB 1.714 65.057 63.200 0.238 0.000 1.028 110 S HN 0.425 nan 8.310 nan 0.000 0.484 111 F N 2.481 122.239 119.950 -0.321 0.000 2.536 111 F HA 0.628 5.155 4.527 0.000 0.000 0.322 111 F C -0.684 174.839 175.800 -0.462 0.000 1.144 111 F CA 0.021 57.651 58.000 -0.617 0.000 0.924 111 F CB 2.103 40.180 39.000 -1.537 0.000 1.181 111 F HN 0.722 nan 8.300 nan 0.000 0.438 112 T N 3.257 117.313 114.554 -0.829 0.000 2.841 112 T HA 0.633 4.983 4.350 0.000 0.000 0.283 112 T C -1.024 173.250 174.700 -0.710 0.000 1.000 112 T CA -0.866 60.904 62.100 -0.551 0.000 0.977 112 T CB 1.497 70.153 68.868 -0.354 0.000 0.979 112 T HN 0.619 nan 8.240 nan 0.000 0.446 113 S N 2.736 118.221 115.700 -0.358 0.000 2.605 113 S HA 0.567 5.038 4.470 0.000 0.000 0.279 113 S C -1.394 173.193 174.600 -0.021 0.000 1.166 113 S CA -1.133 56.965 58.200 -0.170 0.000 0.975 113 S CB 0.935 64.084 63.200 -0.085 0.000 1.111 113 S HN 0.783 nan 8.310 nan 0.000 0.465 114 K N 3.038 123.438 120.400 -0.001 0.000 2.395 114 K HA 0.716 5.036 4.320 0.000 0.000 0.247 114 K C -1.453 175.158 176.600 0.018 0.000 0.973 114 K CA -1.113 55.181 56.287 0.012 0.000 0.828 114 K CB 2.092 34.588 32.500 -0.007 0.000 1.272 114 K HN 0.551 nan 8.250 nan 0.000 0.439 115 L N 2.099 123.325 121.223 0.006 0.000 2.372 115 L HA 0.354 4.694 4.340 0.000 0.000 0.273 115 L C -1.071 175.783 176.870 -0.028 0.000 0.989 115 L CA -0.842 53.989 54.840 -0.016 0.000 0.841 115 L CB 1.651 43.697 42.059 -0.022 0.000 1.225 115 L HN 0.592 nan 8.230 nan 0.000 0.414 116 K N 2.254 122.637 120.400 -0.028 0.000 2.316 116 K HA 0.272 4.592 4.320 0.000 0.000 0.289 116 K C -0.057 176.515 176.600 -0.046 0.000 1.070 116 K CA 0.035 56.306 56.287 -0.025 0.000 0.928 116 K CB 1.541 34.035 32.500 -0.011 0.000 1.039 116 K HN 0.422 nan 8.250 nan 0.000 0.480 117 S N 1.812 117.486 115.700 -0.043 0.000 2.690 117 S HA 0.237 4.707 4.470 0.000 0.000 0.285 117 S C 0.787 175.365 174.600 -0.036 0.000 1.135 117 S CA -0.676 57.491 58.200 -0.056 0.000 1.020 117 S CB 0.673 63.838 63.200 -0.059 0.000 1.159 117 S HN 0.687 nan 8.310 nan 0.000 0.534 118 N N 0.180 118.856 118.700 -0.041 0.000 2.305 118 N HA -0.034 4.707 4.740 0.000 0.000 0.179 118 N C 1.802 177.304 175.510 -0.012 0.000 1.019 118 N CA 0.750 53.785 53.050 -0.025 0.000 0.869 118 N CB -0.246 38.225 38.487 -0.027 0.000 1.000 118 N HN 0.412 nan 8.380 nan 0.000 0.431 119 S N 0.351 116.040 115.700 -0.017 0.000 2.412 119 S HA -0.200 4.270 4.470 0.000 0.000 0.246 119 S C 1.430 176.034 174.600 0.007 0.000 1.073 119 S CA 2.244 60.438 58.200 -0.010 0.000 1.186 119 S CB -0.236 62.951 63.200 -0.023 0.000 1.084 119 S HN 0.483 nan 8.310 nan 0.000 0.434 120 T N -1.170 113.395 114.554 0.017 0.000 3.404 120 T HA 0.215 4.565 4.350 0.000 0.000 0.110 120 T C -0.711 174.068 174.700 0.133 0.000 0.732 120 T CA 0.107 62.252 62.100 0.074 0.000 0.698 120 T CB 0.548 69.469 68.868 0.088 0.000 1.109 120 T HN 0.615 nan 8.240 nan 0.000 0.242 121 H N 0.806 119.867 119.070 -0.015 0.000 3.003 121 H HA 0.521 5.077 4.556 0.000 0.000 0.327 121 H C -0.760 174.559 175.328 -0.014 0.000 1.353 121 H CA -0.333 55.705 56.048 -0.016 0.000 1.142 121 H CB 0.937 30.690 29.762 -0.016 0.000 1.864 121 H HN 0.489 nan 8.280 nan 0.000 0.529 122 Q N 0.605 120.428 119.800 0.039 0.000 2.468 122 Q HA -0.189 4.151 4.340 0.000 0.000 0.289 122 Q C -0.474 175.463 176.000 -0.105 0.000 1.299 122 Q CA 0.971 56.743 55.803 -0.053 0.000 0.838 122 Q CB -1.085 27.577 28.738 -0.127 0.000 1.195 122 Q HN 0.884 nan 8.270 nan 0.000 0.456 123 T N 0.155 114.670 114.554 -0.064 0.000 4.341 123 T HA -0.072 4.278 4.350 0.000 0.000 0.204 123 T C 0.322 175.002 174.700 -0.034 0.000 1.078 123 T CA 1.149 63.216 62.100 -0.056 0.000 1.921 123 T CB -0.042 68.800 68.868 -0.044 0.000 1.129 123 T HN 0.501 nan 8.240 nan 0.000 0.308 124 D N 0.971 121.361 120.400 -0.016 0.000 2.229 124 D HA 0.664 5.305 4.640 0.000 0.000 0.249 124 D C -0.389 175.921 176.300 0.016 0.000 1.027 124 D CA -0.449 53.554 54.000 0.005 0.000 0.923 124 D CB 1.367 42.178 40.800 0.018 0.000 1.174 124 D HN 0.699 nan 8.370 nan 0.000 0.443 125 A N 0.370 123.210 122.820 0.033 0.000 2.550 125 A HA 0.532 4.852 4.320 0.000 0.000 0.295 125 A C -2.122 175.497 177.584 0.059 0.000 1.001 125 A CA -0.814 51.247 52.037 0.041 0.000 0.660 125 A CB 0.681 19.691 19.000 0.016 0.000 1.308 125 A HN 0.477 nan 8.150 nan 0.000 0.426 126 L N 1.433 122.693 121.223 0.063 0.000 2.445 126 L HA 0.788 5.128 4.340 0.000 0.000 0.262 126 L C -0.778 176.118 176.870 0.044 0.000 0.974 126 L CA -0.191 54.694 54.840 0.075 0.000 0.822 126 L CB 2.106 44.240 42.059 0.125 0.000 1.339 126 L HN 1.007 nan 8.230 nan 0.000 0.409 127 H N 4.553 123.562 119.070 -0.101 0.000 2.637 127 H HA 0.543 5.100 4.556 0.000 0.000 0.363 127 H C -2.057 173.118 175.328 -0.253 0.000 1.131 127 H CA -0.806 55.114 56.048 -0.213 0.000 1.183 127 H CB 1.917 31.585 29.762 -0.156 0.000 1.637 127 H HN 0.669 nan 8.280 nan 0.000 0.531 128 F N 4.023 123.480 119.950 -0.821 0.000 2.562 128 F HA 0.508 5.035 4.527 0.001 0.000 0.319 128 F C -1.762 173.399 175.800 -1.066 0.000 1.154 128 F CA -1.149 56.155 58.000 -1.160 0.000 0.931 128 F CB 1.526 39.363 39.000 -1.939 0.000 1.198 128 F HN 0.277 nan 8.300 nan 0.000 0.444 129 M N 5.673 124.828 119.600 -0.742 0.000 2.227 129 M HA 0.515 4.995 4.480 0.000 0.000 0.335 129 M C -1.831 174.174 176.300 -0.490 0.000 1.053 129 M CA -0.497 54.537 55.300 -0.443 0.000 0.973 129 M CB 1.886 34.392 32.600 -0.156 0.000 1.623 129 M HN 0.758 nan 8.290 nan 0.000 0.434 130 F N 2.305 122.269 119.950 0.024 0.000 2.547 130 F HA 0.371 4.898 4.527 0.001 0.000 0.316 130 F C 0.348 176.092 175.800 -0.094 0.000 1.121 130 F CA -0.567 57.380 58.000 -0.088 0.000 0.911 130 F CB 1.647 40.539 39.000 -0.181 0.000 1.179 130 F HN 0.612 nan 8.300 nan 0.000 0.443 131 N N 0.895 119.624 118.700 0.049 0.000 2.082 131 N HA 0.091 4.832 4.740 0.000 0.000 0.228 131 N C -1.448 174.010 175.510 -0.087 0.000 1.341 131 N CA -0.158 52.897 53.050 0.007 0.000 0.873 131 N CB 0.765 39.277 38.487 0.041 0.000 1.137 131 N HN 0.550 nan 8.380 nan 0.000 0.505 132 Q N 0.201 119.855 119.800 -0.243 0.000 2.598 132 Q HA 0.175 4.516 4.340 0.000 0.000 0.237 132 Q C -1.667 174.144 176.000 -0.315 0.000 0.914 132 Q CA -0.520 55.153 55.803 -0.217 0.000 1.065 132 Q CB 0.272 28.982 28.738 -0.047 0.000 1.586 132 Q HN -0.107 nan 8.270 nan 0.000 0.484 133 F N 1.617 121.558 119.950 -0.015 0.000 2.370 133 F HA 0.603 5.130 4.527 0.000 0.000 0.319 133 F C 1.244 177.026 175.800 -0.029 0.000 1.129 133 F CA -0.052 57.898 58.000 -0.084 0.000 1.109 133 F CB 1.498 40.412 39.000 -0.144 0.000 1.262 133 F HN 0.702 nan 8.300 nan 0.000 0.534 134 S N 0.112 115.909 115.700 0.161 0.000 2.766 134 S HA 0.415 4.885 4.470 0.000 0.000 0.307 134 S C 0.621 175.255 174.600 0.057 0.000 1.121 134 S CA -0.820 57.432 58.200 0.087 0.000 0.980 134 S CB 1.720 64.959 63.200 0.065 0.000 1.159 134 S HN 0.678 nan 8.310 nan 0.000 0.546 135 K N -0.106 120.315 120.400 0.035 0.000 2.296 135 K HA -0.000 4.320 4.320 0.000 0.000 0.200 135 K C 0.724 177.329 176.600 0.008 0.000 1.048 135 K CA 1.197 57.494 56.287 0.017 0.000 0.966 135 K CB -0.283 32.224 32.500 0.012 0.000 0.754 135 K HN 0.685 nan 8.250 nan 0.000 0.466 136 D N -0.197 120.211 120.400 0.014 0.000 2.196 136 D HA -0.072 4.568 4.640 0.000 0.000 0.228 136 D C -0.344 175.956 176.300 0.001 0.000 1.028 136 D CA 0.602 54.603 54.000 0.001 0.000 0.924 136 D CB 0.272 41.073 40.800 0.002 0.000 1.025 136 D HN -0.131 nan 8.370 nan 0.000 0.438 137 Q N -0.070 119.744 119.800 0.024 0.000 2.409 137 Q HA -0.194 4.146 4.340 0.000 0.000 0.363 137 Q C -0.303 175.685 176.000 -0.019 0.000 1.356 137 Q CA 0.494 56.318 55.803 0.035 0.000 1.044 137 Q CB -0.800 27.969 28.738 0.052 0.000 1.173 137 Q HN 0.332 nan 8.270 nan 0.000 0.309 138 K N 0.639 121.010 120.400 -0.048 0.000 2.354 138 K HA 0.004 4.324 4.320 0.000 0.000 0.194 138 K C 0.507 176.971 176.600 -0.228 0.000 1.038 138 K CA 0.742 56.956 56.287 -0.121 0.000 1.052 138 K CB 0.570 32.992 32.500 -0.131 0.000 0.861 138 K HN 0.471 nan 8.250 nan 0.000 0.535 139 D N 0.935 121.210 120.400 -0.209 0.000 2.738 139 D HA 0.052 4.693 4.640 0.000 0.000 0.246 139 D C -0.239 175.885 176.300 -0.294 0.000 1.270 139 D CA -0.063 53.717 54.000 -0.367 0.000 0.833 139 D CB -0.000 40.571 40.800 -0.381 0.000 1.040 139 D HN 0.036 nan 8.370 nan 0.000 0.487 140 L N 0.382 121.550 121.223 -0.091 0.000 2.422 140 L HA 0.397 4.737 4.340 0.000 0.000 0.264 140 L C -1.066 175.829 176.870 0.042 0.000 0.984 140 L CA -1.020 53.804 54.840 -0.027 0.000 0.819 140 L CB 2.669 44.709 42.059 -0.031 0.000 1.330 140 L HN -0.059 nan 8.230 nan 0.000 0.410 141 I N 4.801 125.393 120.570 0.036 0.000 2.371 141 I HA 0.337 4.507 4.170 0.000 0.000 0.282 141 I C -0.130 175.987 176.117 0.000 0.000 1.031 141 I CA -0.241 61.075 61.300 0.026 0.000 1.180 141 I CB 1.127 39.118 38.000 -0.015 0.000 1.336 141 I HN 0.395 nan 8.210 nan 0.000 0.467 142 L N 5.797 127.007 121.223 -0.022 0.000 2.334 142 L HA 0.415 4.756 4.340 0.000 0.000 0.277 142 L C 0.216 177.062 176.870 -0.039 0.000 1.075 142 L CA -0.452 54.360 54.840 -0.048 0.000 0.804 142 L CB 1.197 43.212 42.059 -0.072 0.000 1.174 142 L HN 0.511 nan 8.230 nan 0.000 0.438 143 Q N 0.391 120.162 119.800 -0.048 0.000 2.348 143 Q HA 0.518 4.858 4.340 0.000 0.000 0.271 143 Q C 0.685 176.648 176.000 -0.061 0.000 1.067 143 Q CA 0.165 55.939 55.803 -0.049 0.000 0.839 143 Q CB 2.128 30.838 28.738 -0.047 0.000 1.354 143 Q HN 0.783 nan 8.270 nan 0.000 0.447 144 G N 2.006 110.773 108.800 -0.055 0.000 2.704 144 G HA2 -0.375 3.586 3.960 0.000 0.000 0.344 144 G HA3 -0.375 3.586 3.960 0.000 0.000 0.344 144 G C 0.098 174.967 174.900 -0.052 0.000 1.200 144 G CA 0.880 45.947 45.100 -0.054 0.000 0.962 144 G HN 0.776 nan 8.290 nan 0.000 0.552 145 D N 2.170 122.537 120.400 -0.056 0.000 2.402 145 D HA 0.514 5.154 4.640 0.000 0.000 0.216 145 D C 1.189 177.454 176.300 -0.059 0.000 1.128 145 D CA 0.629 54.599 54.000 -0.050 0.000 0.833 145 D CB 0.061 40.836 40.800 -0.041 0.000 0.971 145 D HN 0.771 nan 8.370 nan 0.000 0.503 146 A N 0.649 123.424 122.820 -0.076 0.000 2.466 146 A HA 0.444 4.764 4.320 0.000 0.000 0.238 146 A C 0.433 177.962 177.584 -0.091 0.000 1.074 146 A CA 0.317 52.295 52.037 -0.099 0.000 0.774 146 A CB 0.333 19.261 19.000 -0.120 0.000 1.015 146 A HN 0.050 nan 8.150 nan 0.000 0.498 147 T N 1.220 115.713 114.554 -0.102 0.000 2.921 147 T HA 0.598 4.948 4.350 0.000 0.000 0.297 147 T C -0.348 174.290 174.700 -0.103 0.000 1.013 147 T CA -0.221 61.831 62.100 -0.079 0.000 0.990 147 T CB 1.503 70.346 68.868 -0.043 0.000 1.023 147 T HN 0.961 nan 8.240 nan 0.000 0.447 148 T N -0.822 113.681 114.554 -0.086 0.000 2.829 148 T HA 0.667 5.017 4.350 0.000 0.000 0.280 148 T C 1.202 175.911 174.700 0.015 0.000 0.999 148 T CA 0.044 62.104 62.100 -0.067 0.000 0.983 148 T CB 1.419 70.240 68.868 -0.078 0.000 0.968 148 T HN 1.273 nan 8.240 nan 0.000 0.446 149 G N 2.242 111.086 108.800 0.074 0.000 2.199 149 G HA2 -0.362 3.598 3.960 0.000 0.000 0.254 149 G HA3 -0.362 3.598 3.960 0.000 0.000 0.254 149 G C 1.026 175.956 174.900 0.050 0.000 0.982 149 G CA 0.660 45.801 45.100 0.068 0.000 0.632 149 G HN 1.025 nan 8.290 nan 0.000 0.529 150 T N -0.002 114.575 114.554 0.039 0.000 2.564 150 T HA -0.202 4.148 4.350 0.000 0.000 0.264 150 T C 1.416 176.140 174.700 0.040 0.000 1.100 150 T CA 2.174 64.293 62.100 0.031 0.000 1.171 150 T CB -0.196 68.690 68.868 0.029 0.000 0.863 150 T HN 0.511 nan 8.240 nan 0.000 0.430 151 D N -0.270 120.163 120.400 0.054 0.000 2.673 151 D HA 0.341 4.981 4.640 0.000 0.000 0.278 151 D C 0.747 177.086 176.300 0.065 0.000 1.393 151 D CA 0.496 54.527 54.000 0.053 0.000 0.805 151 D CB -0.286 40.546 40.800 0.053 0.000 1.110 151 D HN 0.512 nan 8.370 nan 0.000 0.476 152 G N 1.085 109.931 108.800 0.076 0.000 2.204 152 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 152 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 152 G C -0.145 174.833 174.900 0.129 0.000 1.062 152 G CA -0.245 44.906 45.100 0.086 0.000 0.798 152 G HN 0.351 nan 8.290 nan 0.000 0.496 153 N N -1.375 117.438 118.700 0.189 0.000 2.647 153 N HA 0.654 5.395 4.740 0.000 0.000 0.266 153 N C -0.994 174.746 175.510 0.383 0.000 1.373 153 N CA -0.787 52.459 53.050 0.326 0.000 0.807 153 N CB 1.569 40.175 38.487 0.199 0.000 1.513 153 N HN 0.296 nan 8.380 nan 0.000 0.505 154 L N 1.297 122.821 121.223 0.502 0.000 2.264 154 L HA 0.444 4.785 4.340 0.000 0.000 0.289 154 L C -0.386 176.405 176.870 -0.131 0.000 1.044 154 L CA -0.155 54.419 54.840 -0.443 0.000 0.807 154 L CB 0.527 41.531 42.059 -1.759 0.000 1.192 154 L HN 0.464 nan 8.230 nan 0.000 0.425 155 E N 3.877 123.996 120.200 -0.134 0.000 2.183 155 E HA 0.276 4.627 4.350 0.000 0.000 0.250 155 E C 0.475 177.015 176.600 -0.100 0.000 0.901 155 E CA -0.122 56.242 56.400 -0.060 0.000 0.741 155 E CB 0.672 30.356 29.700 -0.026 0.000 1.182 155 E HN 0.740 nan 8.360 nan 0.000 0.425 156 L N 1.581 122.740 121.223 -0.107 0.000 2.042 156 L HA -0.059 4.281 4.340 0.000 0.000 0.210 156 L C 1.077 177.899 176.870 -0.079 0.000 1.076 156 L CA 1.042 55.812 54.840 -0.118 0.000 0.749 156 L CB -0.143 41.832 42.059 -0.140 0.000 0.893 156 L HN 0.395 nan 8.230 nan 0.000 0.432 157 T N -0.816 113.711 114.554 -0.044 0.000 2.943 157 T HA 0.284 4.635 4.350 0.000 0.000 0.284 157 T C 0.093 174.784 174.700 -0.016 0.000 1.015 157 T CA -0.618 61.467 62.100 -0.026 0.000 1.042 157 T CB 1.300 70.167 68.868 -0.000 0.000 1.055 157 T HN 0.044 nan 8.240 nan 0.000 0.500 158 R N 1.926 122.418 120.500 -0.015 0.000 2.483 158 R HA 0.263 4.603 4.340 0.000 0.000 0.329 158 R C -0.557 175.745 176.300 0.004 0.000 0.961 158 R CA -0.031 56.064 56.100 -0.009 0.000 1.041 158 R CB -0.258 30.038 30.300 -0.007 0.000 0.930 158 R HN 0.296 nan 8.270 nan 0.000 0.413 159 V N 1.625 121.542 119.914 0.005 0.000 2.881 159 V HA 0.394 4.514 4.120 0.000 0.000 0.316 159 V C 0.439 176.540 176.094 0.011 0.000 1.070 159 V CA -0.894 61.414 62.300 0.014 0.000 0.976 159 V CB 1.959 33.794 31.823 0.020 0.000 1.038 159 V HN 0.630 nan 8.190 nan 0.000 0.446 160 S N 0.668 116.377 115.700 0.015 0.000 2.719 160 S HA 0.315 4.785 4.470 0.000 0.000 0.285 160 S C 1.295 175.904 174.600 0.014 0.000 1.137 160 S CA -0.262 57.945 58.200 0.013 0.000 1.012 160 S CB 1.556 64.764 63.200 0.015 0.000 1.134 160 S HN 0.801 nan 8.310 nan 0.000 0.544 161 S N 1.065 116.772 115.700 0.013 0.000 2.522 161 S HA -0.035 4.435 4.470 0.000 0.000 0.227 161 S C 1.056 175.666 174.600 0.016 0.000 0.986 161 S CA 0.879 59.087 58.200 0.013 0.000 0.929 161 S CB -0.523 62.683 63.200 0.011 0.000 0.769 161 S HN 0.755 nan 8.310 nan 0.000 0.529 162 N N -0.442 118.268 118.700 0.017 0.000 2.227 162 N HA 0.442 5.182 4.740 0.000 0.000 0.196 162 N C 0.994 176.518 175.510 0.023 0.000 1.142 162 N CA 0.330 53.391 53.050 0.019 0.000 0.887 162 N CB 0.816 39.313 38.487 0.017 0.000 1.022 162 N HN 0.278 nan 8.380 nan 0.000 0.500 163 G N 1.245 110.059 108.800 0.024 0.000 1.676 163 G HA2 -0.221 3.740 3.960 0.000 0.000 0.199 163 G HA3 -0.221 3.740 3.960 0.000 0.000 0.199 163 G C -0.669 174.249 174.900 0.030 0.000 1.990 163 G CA -0.149 44.969 45.100 0.030 0.000 1.393 163 G HN 0.849 nan 8.290 nan 0.000 0.449 164 S N 1.752 117.470 115.700 0.030 0.000 3.339 164 S HA -0.036 4.435 4.470 0.000 0.000 0.320 164 S C -1.845 172.775 174.600 0.033 0.000 0.870 164 S CA 0.917 59.135 58.200 0.031 0.000 1.365 164 S CB -1.302 61.913 63.200 0.025 0.000 1.157 164 S HN 1.075 nan 8.310 nan 0.000 0.516 165 P HA 0.175 nan 4.420 nan 0.000 0.264 165 P C 0.457 177.780 177.300 0.038 0.000 1.193 165 P CA 0.172 63.299 63.100 0.045 0.000 0.763 165 P CB 0.490 32.226 31.700 0.060 0.000 0.810 166 E N 2.841 123.057 120.200 0.027 0.000 2.342 166 E HA 0.542 4.892 4.350 0.000 0.000 0.257 166 E C 0.055 176.667 176.600 0.019 0.000 1.150 166 E CA -0.765 55.645 56.400 0.018 0.000 0.926 166 E CB 0.440 30.144 29.700 0.006 0.000 1.074 166 E HN 0.480 nan 8.360 nan 0.000 0.449 167 G N -0.530 108.274 108.800 0.008 0.000 2.644 167 G HA2 0.384 4.344 3.960 0.000 0.000 0.307 167 G HA3 0.384 4.344 3.960 0.000 0.000 0.307 167 G C -0.396 174.492 174.900 -0.019 0.000 1.250 167 G CA -0.554 44.545 45.100 -0.000 0.000 0.996 167 G HN 0.771 nan 8.290 nan 0.000 0.489 168 S N -1.742 113.939 115.700 -0.033 0.000 3.581 168 S HA -0.184 4.287 4.470 0.000 0.000 0.354 168 S C 0.481 175.061 174.600 -0.034 0.000 1.059 168 S CA 1.028 59.203 58.200 -0.042 0.000 1.060 168 S CB -1.294 61.876 63.200 -0.049 0.000 0.908 168 S HN 1.068 nan 8.310 nan 0.000 0.475 169 S N -0.608 115.076 115.700 -0.027 0.000 2.664 169 S HA 0.892 5.362 4.470 0.000 0.000 0.304 169 S C -0.740 173.836 174.600 -0.039 0.000 1.099 169 S CA 0.111 58.294 58.200 -0.030 0.000 1.003 169 S CB 2.070 65.257 63.200 -0.022 0.000 1.092 169 S HN 1.163 nan 8.310 nan 0.000 0.525 170 V N 1.747 121.631 119.914 -0.050 0.000 2.871 170 V HA 0.713 4.834 4.120 0.000 0.000 0.283 170 V C -0.452 175.594 176.094 -0.081 0.000 1.422 170 V CA 0.560 62.819 62.300 -0.069 0.000 0.943 170 V CB 1.108 32.887 31.823 -0.073 0.000 1.125 170 V HN 1.171 nan 8.190 nan 0.000 0.440 171 G N 5.523 114.264 108.800 -0.098 0.000 2.623 171 G HA2 0.890 4.850 3.960 0.000 0.000 0.290 171 G HA3 0.890 4.850 3.960 0.000 0.000 0.290 171 G C -1.593 173.230 174.900 -0.128 0.000 1.437 171 G CA -0.592 44.446 45.100 -0.103 0.000 0.798 171 G HN 1.038 nan 8.290 nan 0.000 0.488 172 R N -1.298 119.134 120.500 -0.114 0.000 2.747 172 R HA 0.865 5.205 4.340 0.000 0.000 0.272 172 R C -1.114 175.157 176.300 -0.049 0.000 1.032 172 R CA -0.801 55.237 56.100 -0.102 0.000 0.896 172 R CB 1.479 31.722 30.300 -0.095 0.000 1.253 172 R HN 1.486 nan 8.270 nan 0.000 0.461 173 A N 1.127 123.948 122.820 0.002 0.000 2.547 173 A HA 0.720 5.040 4.320 0.000 0.000 0.297 173 A C -1.449 176.237 177.584 0.169 0.000 1.056 173 A CA -0.889 51.171 52.037 0.039 0.000 0.688 173 A CB 1.370 20.341 19.000 -0.048 0.000 1.282 173 A HN 0.580 nan 8.150 nan 0.000 0.400 174 L N -0.007 121.295 121.223 0.131 0.000 2.388 174 L HA 0.662 5.002 4.340 0.000 0.000 0.264 174 L C -0.282 176.635 176.870 0.077 0.000 0.998 174 L CA -0.721 54.202 54.840 0.138 0.000 0.817 174 L CB 1.661 43.734 42.059 0.023 0.000 1.338 174 L HN 0.738 nan 8.230 nan 0.000 0.414 175 F N 0.524 120.371 119.950 -0.172 0.000 2.602 175 F HA -0.028 4.499 4.527 0.000 0.000 0.367 175 F C 1.256 177.022 175.800 -0.056 0.000 1.126 175 F CA 0.259 58.091 58.000 -0.279 0.000 1.321 175 F CB 0.645 39.399 39.000 -0.409 0.000 1.094 175 F HN 0.459 nan 8.300 nan 0.000 0.594 176 Y N 3.923 123.912 120.300 -0.519 0.000 2.049 176 Y HA -0.105 4.445 4.550 0.001 0.000 0.277 176 Y C 1.500 177.345 175.900 -0.092 0.000 1.143 176 Y CA 1.575 59.496 58.100 -0.297 0.000 1.115 176 Y CB -0.714 37.508 38.460 -0.395 0.000 0.975 176 Y HN 0.546 nan 8.280 nan 0.000 0.487 177 A N 2.479 125.378 122.820 0.131 0.000 2.548 177 A HA 0.158 4.478 4.320 0.000 0.000 0.247 177 A C -2.058 175.649 177.584 0.204 0.000 1.067 177 A CA -1.042 51.117 52.037 0.204 0.000 0.757 177 A CB -0.968 18.191 19.000 0.265 0.000 0.996 177 A HN 0.299 nan 8.150 nan 0.000 0.504 178 P HA 0.298 nan 4.420 nan 0.000 0.274 178 P C -0.463 177.030 177.300 0.321 0.000 1.264 178 P CA -0.185 63.034 63.100 0.198 0.000 0.795 178 P CB 0.487 32.287 31.700 0.166 0.000 1.064 179 V N -0.631 119.500 119.914 0.362 0.000 2.864 179 V HA 0.272 4.392 4.120 0.000 0.000 0.314 179 V C -0.091 176.191 176.094 0.312 0.000 1.073 179 V CA -0.591 61.901 62.300 0.320 0.000 0.956 179 V CB 1.615 33.587 31.823 0.247 0.000 1.023 179 V HN 0.561 nan 8.190 nan 0.000 0.435 180 H N 2.786 121.834 119.070 -0.037 0.000 2.691 180 H HA 0.283 4.840 4.556 0.001 0.000 0.281 180 H C 0.280 175.493 175.328 -0.191 0.000 1.121 180 H CA -0.782 55.016 56.048 -0.416 0.000 1.254 180 H CB 1.242 30.559 29.762 -0.742 0.000 1.390 180 H HN 0.503 nan 8.280 nan 0.000 0.491 181 I N 3.305 123.810 120.570 -0.109 0.000 2.058 181 I HA -0.216 3.954 4.170 0.000 0.000 0.235 181 I C 0.849 176.947 176.117 -0.032 0.000 1.053 181 I CA 1.342 62.616 61.300 -0.043 0.000 1.313 181 I CB -0.390 37.612 38.000 0.003 0.000 1.039 181 I HN 0.539 nan 8.210 nan 0.000 0.396 182 W N -0.335 120.749 121.300 -0.359 0.000 3.029 182 W HA 0.563 5.223 4.660 -0.000 0.000 0.339 182 W C -0.546 175.725 176.519 -0.414 0.000 1.198 182 W CA -0.505 56.670 57.345 -0.284 0.000 1.148 182 W CB 1.074 30.402 29.460 -0.220 0.000 1.451 182 W HN -0.003 nan 8.180 nan 0.000 0.564 183 E N 1.160 120.449 120.200 -1.518 0.000 2.454 183 E HA 0.195 4.545 4.350 0.000 0.000 0.279 183 E C 0.157 175.670 176.600 -1.810 0.000 1.029 183 E CA -0.074 55.227 56.400 -1.831 0.000 0.831 183 E CB 1.838 31.076 29.700 -0.770 0.000 1.405 183 E HN 0.440 nan 8.360 nan 0.000 0.463 184 S N 0.202 115.250 115.700 -1.087 0.000 2.404 184 S HA -0.183 4.287 4.470 0.000 0.000 0.230 184 S C 1.196 175.585 174.600 -0.352 0.000 1.046 184 S CA 2.582 60.465 58.200 -0.528 0.000 1.135 184 S CB -0.321 62.752 63.200 -0.211 0.000 1.056 184 S HN 0.478 nan 8.310 nan 0.000 0.426 185 S N 0.737 116.268 115.700 -0.282 0.000 2.583 185 S HA 0.641 5.112 4.470 0.000 0.000 0.239 185 S C -0.000 174.491 174.600 -0.181 0.000 0.966 185 S CA 0.018 58.112 58.200 -0.177 0.000 0.973 185 S CB 0.570 63.702 63.200 -0.114 0.000 0.794 185 S HN 0.643 nan 8.310 nan 0.000 0.463 186 A N 0.976 123.625 122.820 -0.285 0.000 2.320 186 A HA 0.623 4.943 4.320 0.000 0.000 0.287 186 A C 0.816 178.312 177.584 -0.146 0.000 1.181 186 A CA -0.340 51.563 52.037 -0.222 0.000 0.831 186 A CB 0.697 19.503 19.000 -0.323 0.000 1.102 186 A HN 0.192 nan 8.150 nan 0.000 0.513 187 T N 1.146 115.655 114.554 -0.075 0.000 3.016 187 T HA 0.311 4.661 4.350 0.000 0.000 0.271 187 T C -0.526 174.165 174.700 -0.016 0.000 0.968 187 T CA 0.433 62.514 62.100 -0.031 0.000 0.891 187 T CB 0.006 68.856 68.868 -0.030 0.000 1.149 187 T HN 0.470 nan 8.240 nan 0.000 0.524 188 V N 1.666 121.567 119.914 -0.022 0.000 2.501 188 V HA 0.545 4.666 4.120 0.000 0.000 0.277 188 V C -0.517 175.575 176.094 -0.003 0.000 1.004 188 V CA -0.845 61.448 62.300 -0.010 0.000 0.862 188 V CB 1.226 33.041 31.823 -0.013 0.000 1.035 188 V HN 0.185 nan 8.190 nan 0.000 0.448 189 S N 2.849 118.560 115.700 0.018 0.000 2.621 189 S HA 0.974 5.445 4.470 0.000 0.000 0.302 189 S C -0.311 174.333 174.600 0.074 0.000 1.093 189 S CA 0.247 58.471 58.200 0.040 0.000 1.017 189 S CB 1.892 65.127 63.200 0.057 0.000 1.077 189 S HN 1.282 nan 8.310 nan 0.000 0.517 190 A N 2.766 125.638 122.820 0.086 0.000 2.574 190 A HA 0.747 5.067 4.320 0.000 0.000 0.297 190 A C -1.317 176.374 177.584 0.179 0.000 1.062 190 A CA -0.760 51.351 52.037 0.123 0.000 0.686 190 A CB 0.997 20.034 19.000 0.061 0.000 1.285 190 A HN 1.144 nan 8.150 nan 0.000 0.403 191 F N 1.266 121.228 119.950 0.020 0.000 2.556 191 F HA 0.832 5.360 4.527 0.001 0.000 0.314 191 F C -0.754 174.950 175.800 -0.160 0.000 1.106 191 F CA -0.569 57.363 58.000 -0.114 0.000 0.911 191 F CB 1.657 40.616 39.000 -0.068 0.000 1.190 191 F HN 0.815 nan 8.300 nan 0.000 0.448 192 E N 4.838 124.881 120.200 -0.263 0.000 2.290 192 E HA 0.740 5.090 4.350 0.000 0.000 0.274 192 E C -2.240 174.038 176.600 -0.537 0.000 0.889 192 E CA -0.964 55.263 56.400 -0.289 0.000 0.760 192 E CB 2.243 31.867 29.700 -0.127 0.000 1.206 192 E HN 1.047 nan 8.360 nan 0.000 0.419 193 A N 2.825 125.428 122.820 -0.362 0.000 2.547 193 A HA 0.702 5.022 4.320 0.000 0.000 0.297 193 A C -0.996 176.572 177.584 -0.026 0.000 1.056 193 A CA -0.457 51.462 52.037 -0.196 0.000 0.688 193 A CB 2.341 21.259 19.000 -0.136 0.000 1.282 193 A HN 0.520 nan 8.150 nan 0.000 0.400 194 T N 0.694 115.317 114.554 0.115 0.000 2.883 194 T HA 0.871 5.222 4.350 0.000 0.000 0.296 194 T C -1.718 173.121 174.700 0.232 0.000 1.117 194 T CA -0.353 61.720 62.100 -0.044 0.000 1.006 194 T CB 0.920 69.815 68.868 0.044 0.000 1.191 194 T HN 1.648 nan 8.240 nan 0.000 0.508 195 F N 0.451 120.353 119.950 -0.081 0.000 2.656 195 F HA 0.745 5.272 4.527 0.000 0.000 0.326 195 F C -0.895 174.932 175.800 0.046 0.000 1.109 195 F CA -1.351 56.696 58.000 0.077 0.000 1.086 195 F CB 0.299 39.347 39.000 0.079 0.000 1.324 195 F HN 0.710 nan 8.300 nan 0.000 0.511 196 A N 3.925 126.901 122.820 0.259 0.000 2.310 196 A HA 0.859 5.179 4.320 0.000 0.000 0.299 196 A C -1.094 176.687 177.584 0.328 0.000 1.147 196 A CA -0.485 51.621 52.037 0.114 0.000 0.818 196 A CB 0.407 19.449 19.000 0.070 0.000 1.096 196 A HN 1.233 nan 8.150 nan 0.000 0.495 197 F N 0.011 120.035 119.950 0.123 0.000 2.613 197 F HA 0.767 5.294 4.527 0.000 0.000 0.314 197 F C -1.251 174.631 175.800 0.137 0.000 1.075 197 F CA -1.400 56.706 58.000 0.176 0.000 0.945 197 F CB 1.748 40.881 39.000 0.221 0.000 1.310 197 F HN 0.448 nan 8.300 nan 0.000 0.467 198 L N 4.138 125.545 121.223 0.307 0.000 2.427 198 L HA 0.550 4.891 4.340 0.000 0.000 0.264 198 L C -1.574 175.473 176.870 0.295 0.000 0.989 198 L CA -0.438 54.521 54.840 0.197 0.000 0.865 198 L CB 1.006 43.139 42.059 0.123 0.000 1.209 198 L HN 0.678 nan 8.230 nan 0.000 0.430 199 I N 4.373 125.167 120.570 0.373 0.000 2.336 199 I HA 0.357 4.527 4.170 0.000 0.000 0.292 199 I C -0.331 175.913 176.117 0.213 0.000 0.991 199 I CA -0.624 60.867 61.300 0.319 0.000 1.227 199 I CB 1.713 39.970 38.000 0.429 0.000 1.366 199 I HN 0.548 nan 8.210 nan 0.000 0.466 200 K N 3.734 124.227 120.400 0.155 0.000 2.463 200 K HA 0.431 4.751 4.320 0.000 0.000 0.255 200 K C -0.943 175.711 176.600 0.089 0.000 0.942 200 K CA -0.314 56.038 56.287 0.108 0.000 0.814 200 K CB 2.034 34.585 32.500 0.086 0.000 1.122 200 K HN 0.441 nan 8.250 nan 0.000 0.425 201 S N 3.769 119.510 115.700 0.069 0.000 2.707 201 S HA 0.313 4.783 4.470 0.000 0.000 0.312 201 S C -1.860 172.763 174.600 0.038 0.000 1.116 201 S CA -1.708 56.527 58.200 0.058 0.000 1.078 201 S CB 1.017 64.249 63.200 0.055 0.000 0.997 201 S HN 0.456 nan 8.310 nan 0.000 0.477 202 P HA 0.020 nan 4.420 nan 0.000 0.219 202 P C -0.182 177.136 177.300 0.030 0.000 1.150 202 P CA 0.791 63.911 63.100 0.034 0.000 0.814 202 P CB -0.011 31.713 31.700 0.040 0.000 0.787 203 D N -0.546 119.880 120.400 0.044 0.000 2.387 203 D HA 0.131 4.771 4.640 0.000 0.000 0.251 203 D C 1.402 177.690 176.300 -0.019 0.000 1.141 203 D CA -0.088 53.937 54.000 0.041 0.000 0.987 203 D CB 0.623 41.486 40.800 0.106 0.000 1.116 203 D HN -0.010 nan 8.370 nan 0.000 0.491 204 S N -1.084 114.570 115.700 -0.075 0.000 2.524 204 S HA -0.011 4.459 4.470 0.000 0.000 0.216 204 S C 0.488 174.872 174.600 -0.360 0.000 0.987 204 S CA 0.220 58.288 58.200 -0.221 0.000 0.909 204 S CB -0.258 62.794 63.200 -0.247 0.000 0.781 204 S HN 0.442 nan 8.310 nan 0.000 0.521 205 H N 3.304 122.304 119.070 -0.118 0.000 2.423 205 H HA 0.373 4.929 4.556 0.000 0.000 0.227 205 H C -2.656 172.510 175.328 -0.270 0.000 1.596 205 H CA -2.236 53.623 56.048 -0.315 0.000 1.207 205 H CB 0.368 29.859 29.762 -0.453 0.000 1.595 205 H HN 0.366 nan 8.280 nan 0.000 0.534 206 P HA -0.084 nan 4.420 nan 0.000 0.265 206 P C 0.856 178.278 177.300 0.204 0.000 1.187 206 P CA 0.227 63.384 63.100 0.095 0.000 0.766 206 P CB 1.110 32.852 31.700 0.069 0.000 0.820 207 A N 4.433 127.395 122.820 0.237 0.000 2.947 207 A HA -0.255 4.065 4.320 0.000 0.000 0.212 207 A C 1.493 179.234 177.584 0.262 0.000 0.963 207 A CA 2.397 54.587 52.037 0.256 0.000 1.102 207 A CB -1.336 17.760 19.000 0.161 0.000 0.676 207 A HN 0.660 nan 8.150 nan 0.000 0.518 208 D N -2.895 117.617 120.400 0.187 0.000 2.680 208 D HA 0.421 5.061 4.640 0.000 0.000 0.295 208 D C 0.865 177.257 176.300 0.153 0.000 1.097 208 D CA 1.146 55.254 54.000 0.181 0.000 0.952 208 D CB 1.120 41.992 40.800 0.120 0.000 1.491 208 D HN 1.002 nan 8.370 nan 0.000 0.486 209 G N 0.769 109.643 108.800 0.123 0.000 2.278 209 G HA2 0.142 4.102 3.960 0.000 0.000 0.265 209 G HA3 0.142 4.102 3.960 0.000 0.000 0.265 209 G C -1.512 173.416 174.900 0.046 0.000 1.329 209 G CA -0.680 44.488 45.100 0.114 0.000 1.017 209 G HN 0.068 nan 8.290 nan 0.000 0.472 210 I N 0.414 120.980 120.570 -0.006 0.000 3.436 210 I HA 0.825 4.996 4.170 0.000 0.000 0.300 210 I C 0.140 176.231 176.117 -0.043 0.000 1.131 210 I CA -0.610 60.654 61.300 -0.059 0.000 1.001 210 I CB 2.205 40.137 38.000 -0.114 0.000 1.305 210 I HN 1.602 nan 8.210 nan 0.000 0.494 211 A N 1.827 124.618 122.820 -0.049 0.000 2.562 211 A HA 0.403 4.723 4.320 0.000 0.000 0.305 211 A C -1.711 175.908 177.584 0.057 0.000 1.059 211 A CA -0.391 51.664 52.037 0.030 0.000 0.835 211 A CB 0.571 19.565 19.000 -0.011 0.000 1.299 211 A HN 0.485 nan 8.150 nan 0.000 0.392 212 F N 4.453 124.441 119.950 0.062 0.000 2.361 212 F HA 0.734 5.261 4.527 0.000 0.000 0.364 212 F C -0.694 175.261 175.800 0.258 0.000 1.120 212 F CA -1.081 56.968 58.000 0.081 0.000 1.102 212 F CB 0.399 39.508 39.000 0.181 0.000 1.183 212 F HN 0.590 nan 8.300 nan 0.000 0.476 213 F N 6.908 126.495 119.950 -0.605 0.000 2.532 213 F HA 0.763 5.291 4.527 0.000 0.000 0.321 213 F C -1.671 173.882 175.800 -0.411 0.000 1.089 213 F CA -1.299 56.461 58.000 -0.399 0.000 0.926 213 F CB 1.177 40.017 39.000 -0.266 0.000 1.168 213 F HN 0.180 nan 8.300 nan 0.000 0.459 214 I N 3.924 124.352 120.570 -0.236 0.000 2.377 214 I HA 0.539 4.709 4.170 0.000 0.000 0.293 214 I C -0.148 175.923 176.117 -0.077 0.000 0.987 214 I CA -0.334 60.835 61.300 -0.218 0.000 1.185 214 I CB 1.710 39.766 38.000 0.093 0.000 1.341 214 I HN 0.978 nan 8.210 nan 0.000 0.455 215 S N 5.168 120.790 115.700 -0.130 0.000 3.003 215 S HA 0.454 4.924 4.470 0.000 0.000 0.313 215 S C -1.216 173.390 174.600 0.011 0.000 1.230 215 S CA -0.917 57.290 58.200 0.011 0.000 0.977 215 S CB 1.298 64.563 63.200 0.108 0.000 1.340 215 S HN 0.598 nan 8.310 nan 0.000 0.608 216 N N 1.113 119.839 118.700 0.042 0.000 2.493 216 N HA 0.290 5.031 4.740 0.000 0.000 0.275 216 N C 1.338 176.861 175.510 0.023 0.000 1.186 216 N CA -0.308 52.770 53.050 0.047 0.000 0.978 216 N CB -0.158 38.362 38.487 0.055 0.000 1.184 216 N HN 0.879 nan 8.380 nan 0.000 0.487 217 I N -2.292 118.293 120.570 0.025 0.000 2.657 217 I HA -0.198 3.973 4.170 0.000 0.000 0.261 217 I C 0.729 176.829 176.117 -0.028 0.000 1.212 217 I CA 1.442 62.731 61.300 -0.017 0.000 1.453 217 I CB -0.645 37.349 38.000 -0.011 0.000 1.092 217 I HN 0.535 nan 8.210 nan 0.000 0.452 218 D N 0.187 120.585 120.400 -0.004 0.000 2.349 218 D HA 0.023 4.663 4.640 0.000 0.000 0.215 218 D C 1.316 177.622 176.300 0.010 0.000 1.016 218 D CA 0.343 54.340 54.000 -0.005 0.000 0.870 218 D CB -0.417 40.384 40.800 0.001 0.000 0.917 218 D HN 0.336 nan 8.370 nan 0.000 0.524 219 S N 0.005 115.726 115.700 0.034 0.000 2.784 219 S HA 0.084 4.555 4.470 0.000 0.000 0.322 219 S C -0.032 174.592 174.600 0.041 0.000 1.234 219 S CA -0.171 58.068 58.200 0.065 0.000 1.064 219 S CB -0.144 63.157 63.200 0.169 0.000 0.787 219 S HN 0.260 nan 8.310 nan 0.000 0.506 220 S N 4.537 120.241 115.700 0.006 0.000 2.548 220 S HA 0.548 5.019 4.470 0.000 0.000 0.286 220 S C -0.206 174.358 174.600 -0.059 0.000 1.098 220 S CA -1.027 57.159 58.200 -0.023 0.000 0.930 220 S CB 0.662 63.849 63.200 -0.021 0.000 1.070 220 S HN 0.708 nan 8.310 nan 0.000 0.480 221 I N 5.435 125.956 120.570 -0.082 0.000 2.598 221 I HA 0.189 4.359 4.170 0.000 0.000 0.284 221 I C -1.549 174.522 176.117 -0.077 0.000 1.140 221 I CA -1.199 60.034 61.300 -0.111 0.000 1.420 221 I CB -0.191 37.744 38.000 -0.107 0.000 1.387 221 I HN 0.511 nan 8.210 nan 0.000 0.553 222 P HA 0.144 nan 4.420 nan 0.000 0.297 222 P C -0.472 176.803 177.300 -0.041 0.000 1.303 222 P CA -0.571 62.501 63.100 -0.046 0.000 0.753 222 P CB 0.439 32.118 31.700 -0.035 0.000 1.281 223 S N -0.845 114.839 115.700 -0.027 0.000 2.488 223 S HA 0.401 4.871 4.470 0.000 0.000 0.278 223 S C 1.065 175.651 174.600 -0.024 0.000 1.259 223 S CA 0.643 58.828 58.200 -0.025 0.000 1.061 223 S CB -0.769 62.419 63.200 -0.019 0.000 0.910 223 S HN 0.920 nan 8.310 nan 0.000 0.491 224 G N 3.005 111.787 108.800 -0.030 0.000 2.272 224 G HA2 -0.270 3.691 3.960 0.000 0.000 0.280 224 G HA3 -0.270 3.691 3.960 0.000 0.000 0.280 224 G C 0.714 175.597 174.900 -0.029 0.000 1.067 224 G CA 0.292 45.374 45.100 -0.029 0.000 0.902 224 G HN 0.648 nan 8.290 nan 0.000 0.500 225 S N -0.226 115.448 115.700 -0.043 0.000 2.547 225 S HA 0.035 4.505 4.470 0.000 0.000 0.235 225 S C 2.043 176.613 174.600 -0.049 0.000 0.980 225 S CA 1.212 59.378 58.200 -0.056 0.000 0.941 225 S CB -0.169 62.974 63.200 -0.094 0.000 0.763 225 S HN 1.128 nan 8.310 nan 0.000 0.532 226 T N -0.280 114.248 114.554 -0.044 0.000 2.680 226 T HA 0.503 4.854 4.350 0.000 0.000 0.314 226 T C 1.231 175.914 174.700 -0.027 0.000 1.045 226 T CA -0.159 61.917 62.100 -0.040 0.000 1.025 226 T CB -0.076 68.766 68.868 -0.043 0.000 1.000 226 T HN 0.496 nan 8.240 nan 0.000 0.535 227 G N 1.690 110.473 108.800 -0.029 0.000 2.527 227 G HA2 -0.335 3.626 3.960 0.000 0.000 0.268 227 G HA3 -0.335 3.626 3.960 0.000 0.000 0.268 227 G C 0.630 175.538 174.900 0.013 0.000 1.175 227 G CA 0.526 45.611 45.100 -0.025 0.000 0.962 227 G HN 1.163 nan 8.290 nan 0.000 0.560 228 R N 0.570 121.088 120.500 0.031 0.000 2.299 228 R HA 0.389 4.729 4.340 0.000 0.000 0.197 228 R C 2.196 178.555 176.300 0.098 0.000 0.971 228 R CA 0.989 57.138 56.100 0.081 0.000 1.030 228 R CB -0.251 30.100 30.300 0.085 0.000 0.932 228 R HN 0.429 nan 8.270 nan 0.000 0.477 229 L N 1.238 122.504 121.223 0.072 0.000 2.700 229 L HA 0.005 4.345 4.340 0.000 0.000 0.240 229 L C 0.379 177.292 176.870 0.071 0.000 1.162 229 L CA 0.104 55.005 54.840 0.101 0.000 0.874 229 L CB -0.520 41.571 42.059 0.054 0.000 1.001 229 L HN 0.233 nan 8.230 nan 0.000 0.447 230 L N 1.261 122.512 121.223 0.047 0.000 4.414 230 L HA -0.291 4.049 4.340 0.000 0.000 0.516 230 L C 1.504 178.279 176.870 -0.158 0.000 0.964 230 L CA 1.332 56.156 54.840 -0.026 0.000 0.946 230 L CB -1.983 40.091 42.059 0.026 0.000 1.848 230 L HN 0.585 nan 8.230 nan 0.000 1.064 231 G N -2.589 106.117 108.800 -0.157 0.000 2.341 231 G HA2 -0.315 3.645 3.960 0.000 0.000 0.292 231 G HA3 -0.315 3.645 3.960 0.000 0.000 0.292 231 G C 0.752 175.377 174.900 -0.457 0.000 1.021 231 G CA 0.494 45.442 45.100 -0.252 0.000 0.905 231 G HN 0.347 nan 8.290 nan 0.000 0.508 232 L N -2.094 118.791 121.223 -0.562 0.000 2.663 232 L HA 0.521 4.861 4.340 0.000 0.000 0.218 232 L C 0.647 176.864 176.870 -1.089 0.000 1.043 232 L CA 0.673 54.872 54.840 -1.068 0.000 0.876 232 L CB -0.192 40.988 42.059 -1.464 0.000 1.263 232 L HN 0.223 nan 8.230 nan 0.000 0.486 233 F N 0.856 120.766 119.950 -0.067 0.000 2.507 233 F HA 0.609 5.137 4.527 0.000 0.000 0.325 233 F C -1.992 173.790 175.800 -0.030 0.000 1.116 233 F CA -2.524 55.457 58.000 -0.031 0.000 0.930 233 F CB 0.520 39.514 39.000 -0.010 0.000 1.146 233 F HN -0.179 nan 8.300 nan 0.000 0.447 234 P HA -0.020 nan 4.420 nan 0.000 0.296 234 P C -0.701 176.647 177.300 0.080 0.000 1.295 234 P CA -0.238 62.902 63.100 0.066 0.000 0.754 234 P CB 0.769 32.495 31.700 0.044 0.000 1.311 235 D N -0.256 120.171 120.400 0.045 0.000 2.393 235 D HA 0.441 5.081 4.640 0.000 0.000 0.232 235 D C -0.773 175.546 176.300 0.032 0.000 1.192 235 D CA 0.285 54.306 54.000 0.034 0.000 0.882 235 D CB -0.098 40.713 40.800 0.018 0.000 1.038 235 D HN 0.375 nan 8.370 nan 0.000 0.499 236 A N 4.090 126.930 122.820 0.034 0.000 2.521 236 A HA 0.442 4.762 4.320 0.000 0.000 0.298 236 A C -0.872 176.718 177.584 0.009 0.000 1.044 236 A CA -0.910 51.142 52.037 0.025 0.000 0.911 236 A CB 0.968 19.990 19.000 0.037 0.000 1.376 236 A HN 0.634 nan 8.150 nan 0.000 0.392 237 N N 0.000 118.698 118.700 -0.003 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 237 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667