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 1wuv_1_G DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK 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 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.019 19.000 0.031 0.000 0.831 2 D N 0.848 121.244 120.400 -0.007 0.000 2.363 2 D HA 0.457 5.097 4.640 -0.000 0.000 0.240 2 D C 0.036 176.349 176.300 0.021 0.000 1.236 2 D CA 0.828 54.818 54.000 -0.015 0.000 0.927 2 D CB 0.532 41.283 40.800 -0.083 0.000 1.150 2 D HN 0.400 nan 8.370 nan 0.000 0.458 3 T N 1.362 115.938 114.554 0.036 0.000 2.770 3 T HA 0.446 4.796 4.350 -0.000 0.000 0.283 3 T C -0.132 174.603 174.700 0.058 0.000 0.988 3 T CA -0.603 61.542 62.100 0.076 0.000 0.957 3 T CB 0.638 69.565 68.868 0.099 0.000 0.930 3 T HN 0.098 nan 8.240 nan 0.000 0.443 4 I N 3.710 124.331 120.570 0.086 0.000 2.436 4 I HA 0.448 4.618 4.170 -0.000 0.000 0.289 4 I C -0.325 175.887 176.117 0.159 0.000 1.010 4 I CA -0.931 60.390 61.300 0.036 0.000 1.098 4 I CB 1.846 39.651 38.000 -0.326 0.000 1.266 4 I HN 0.306 nan 8.210 nan 0.000 0.434 5 V N 5.423 125.415 119.914 0.130 0.000 2.417 5 V HA 0.819 4.939 4.120 -0.000 0.000 0.291 5 V C 0.177 176.364 176.094 0.155 0.000 1.024 5 V CA -0.391 62.007 62.300 0.164 0.000 0.861 5 V CB 1.643 33.555 31.823 0.149 0.000 0.985 5 V HN 0.916 nan 8.190 nan 0.000 0.436 6 A N 4.503 127.449 122.820 0.211 0.000 2.498 6 A HA 0.894 5.213 4.320 -0.000 0.000 0.298 6 A C -1.231 176.504 177.584 0.252 0.000 1.075 6 A CA -0.586 51.575 52.037 0.206 0.000 0.714 6 A CB 2.165 21.271 19.000 0.176 0.000 1.299 6 A HN 0.578 nan 8.150 nan 0.000 0.407 7 V N 2.483 122.577 119.914 0.300 0.000 2.334 7 V HA 0.356 4.476 4.120 -0.000 0.000 0.281 7 V C -0.088 176.124 176.094 0.197 0.000 1.016 7 V CA -0.380 62.079 62.300 0.264 0.000 0.832 7 V CB 0.965 32.983 31.823 0.325 0.000 0.999 7 V HN 0.979 nan 8.190 nan 0.000 0.439 8 E N 5.301 125.579 120.200 0.129 0.000 2.231 8 E HA 0.599 4.949 4.350 -0.000 0.000 0.277 8 E C -1.286 175.291 176.600 -0.039 0.000 0.999 8 E CA -0.972 55.468 56.400 0.068 0.000 0.827 8 E CB 1.742 31.497 29.700 0.092 0.000 1.101 8 E HN 0.314 nan 8.360 nan 0.000 0.393 9 L N 3.256 124.414 121.223 -0.110 0.000 2.360 9 L HA 0.221 4.561 4.340 -0.000 0.000 0.265 9 L C -0.606 176.282 176.870 0.031 0.000 1.066 9 L CA -0.331 54.324 54.840 -0.309 0.000 0.929 9 L CB 0.363 42.046 42.059 -0.627 0.000 1.306 9 L HN 0.626 nan 8.230 nan 0.000 0.434 10 D N 0.876 121.277 120.400 0.002 0.000 2.339 10 D HA 0.117 4.757 4.640 -0.000 0.000 0.241 10 D C 1.196 177.572 176.300 0.126 0.000 1.183 10 D CA 0.048 54.021 54.000 -0.046 0.000 0.859 10 D CB 1.257 41.789 40.800 -0.447 0.000 1.067 10 D HN 0.558 nan 8.370 nan 0.000 0.484 11 T N 1.070 115.773 114.554 0.247 0.000 3.081 11 T HA 0.049 4.399 4.350 -0.000 0.000 0.250 11 T C 0.462 175.346 174.700 0.306 0.000 1.100 11 T CA 0.028 62.269 62.100 0.234 0.000 1.038 11 T CB -0.165 68.829 68.868 0.210 0.000 0.962 11 T HN 0.362 nan 8.240 nan 0.000 0.516 12 Y N 2.712 123.086 120.300 0.124 0.000 2.346 12 Y HA 0.472 5.022 4.550 -0.000 0.000 0.332 12 Y C -2.942 172.990 175.900 0.053 0.000 0.985 12 Y CA -2.896 55.230 58.100 0.044 0.000 1.112 12 Y CB 2.226 40.705 38.460 0.030 0.000 1.170 12 Y HN -0.104 nan 8.280 nan 0.000 0.447 13 P HA 0.155 nan 4.420 nan 0.000 0.275 13 P C -1.465 175.643 177.300 -0.319 0.000 1.276 13 P CA -0.042 62.865 63.100 -0.322 0.000 0.782 13 P CB 0.382 31.858 31.700 -0.373 0.000 0.851 14 N N 1.673 120.375 118.700 0.004 0.000 2.801 14 N HA 0.100 4.840 4.740 -0.000 0.000 0.235 14 N C 1.378 176.878 175.510 -0.016 0.000 1.069 14 N CA -0.347 52.746 53.050 0.071 0.000 0.946 14 N CB 0.276 38.864 38.487 0.169 0.000 1.212 14 N HN 0.335 nan 8.380 nan 0.000 0.509 15 T N -2.645 111.865 114.554 -0.073 0.000 2.962 15 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 15 T C 1.073 175.738 174.700 -0.059 0.000 1.088 15 T CA 0.850 62.892 62.100 -0.097 0.000 1.127 15 T CB 0.012 68.810 68.868 -0.117 0.000 0.883 15 T HN 0.140 nan 8.240 nan 0.000 0.493 16 D N 2.079 122.465 120.400 -0.024 0.000 2.218 16 D HA -0.004 4.636 4.640 -0.000 0.000 0.204 16 D C 1.629 177.917 176.300 -0.019 0.000 0.976 16 D CA 0.883 54.874 54.000 -0.015 0.000 0.853 16 D CB -0.234 40.569 40.800 0.006 0.000 0.939 16 D HN 0.769 nan 8.370 nan 0.000 0.481 17 I N -4.373 116.187 120.570 -0.017 0.000 3.889 17 I HA 0.458 4.628 4.170 -0.000 0.000 0.332 17 I C 1.026 177.112 176.117 -0.051 0.000 1.493 17 I CA -0.054 61.229 61.300 -0.028 0.000 1.158 17 I CB 0.370 38.363 38.000 -0.012 0.000 1.117 17 I HN -0.044 nan 8.210 nan 0.000 0.411 18 G N 0.612 109.371 108.800 -0.068 0.000 2.157 18 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 18 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 18 G C -0.239 174.578 174.900 -0.138 0.000 0.979 18 G CA 0.049 45.092 45.100 -0.095 0.000 0.650 18 G HN 0.493 nan 8.290 nan 0.000 0.529 19 D N 1.908 122.227 120.400 -0.135 0.000 2.443 19 D HA 0.384 5.024 4.640 -0.000 0.000 0.239 19 D C -1.209 174.863 176.300 -0.380 0.000 1.136 19 D CA -0.723 53.136 54.000 -0.236 0.000 0.879 19 D CB 1.069 41.815 40.800 -0.088 0.000 1.195 19 D HN 0.241 nan 8.370 nan 0.000 0.443 20 P HA -0.018 nan 4.420 nan 0.000 0.270 20 P C -0.099 176.713 177.300 -0.814 0.000 1.223 20 P CA -0.286 62.368 63.100 -0.743 0.000 0.785 20 P CB 0.577 31.723 31.700 -0.924 0.000 0.923 21 N N 1.488 119.712 118.700 -0.794 0.000 3.303 21 N HA 0.074 4.814 4.740 -0.000 0.000 0.304 21 N C -1.055 174.226 175.510 -0.382 0.000 1.302 21 N CA -0.205 52.557 53.050 -0.480 0.000 1.213 21 N CB -0.517 37.817 38.487 -0.256 0.000 1.481 21 N HN 0.327 nan 8.380 nan 0.000 0.546 22 Y N -2.648 117.656 120.300 0.006 0.000 2.741 22 Y HA 0.495 5.045 4.550 -0.000 0.000 0.339 22 Y C -3.079 172.952 175.900 0.218 0.000 1.226 22 Y CA -2.703 55.436 58.100 0.065 0.000 1.072 22 Y CB -0.229 38.272 38.460 0.069 0.000 1.331 22 Y HN 0.006 nan 8.280 nan 0.000 0.453 23 P HA 0.195 nan 4.420 nan 0.000 0.268 23 P C -0.851 176.825 177.300 0.627 0.000 1.205 23 P CA 0.759 64.073 63.100 0.357 0.000 0.771 23 P CB 0.262 31.982 31.700 0.033 0.000 0.858 24 H N 0.940 120.351 119.070 0.568 0.000 3.037 24 H HA 0.479 5.034 4.556 -0.000 0.000 0.355 24 H C -1.237 174.336 175.328 0.409 0.000 1.263 24 H CA -1.078 55.288 56.048 0.530 0.000 1.129 24 H CB 0.833 30.853 29.762 0.430 0.000 1.861 24 H HN 0.314 nan 8.280 nan 0.000 0.546 25 I N 1.004 121.732 120.570 0.263 0.000 2.428 25 I HA 0.609 4.779 4.170 -0.000 0.000 0.296 25 I C -0.199 176.026 176.117 0.181 0.000 0.985 25 I CA -0.153 61.166 61.300 0.032 0.000 1.260 25 I CB 1.055 38.971 38.000 -0.141 0.000 1.389 25 I HN 0.833 nan 8.210 nan 0.000 0.484 26 G N 7.078 115.965 108.800 0.146 0.000 2.660 26 G HA2 0.602 4.562 3.960 -0.000 0.000 0.294 26 G HA3 0.602 4.562 3.960 -0.000 0.000 0.294 26 G C -1.477 173.498 174.900 0.126 0.000 1.369 26 G CA -0.624 44.580 45.100 0.173 0.000 0.912 26 G HN 0.558 nan 8.290 nan 0.000 0.479 27 I N 1.528 122.151 120.570 0.087 0.000 2.330 27 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 27 I C -1.056 175.072 176.117 0.018 0.000 1.001 27 I CA -0.691 60.661 61.300 0.086 0.000 1.193 27 I CB 1.790 39.851 38.000 0.103 0.000 1.345 27 I HN 0.198 nan 8.210 nan 0.000 0.461 28 D N 7.939 128.400 120.400 0.101 0.000 2.381 28 D HA 0.382 5.022 4.640 -0.000 0.000 0.235 28 D C -0.343 176.042 176.300 0.141 0.000 1.068 28 D CA -0.215 53.841 54.000 0.093 0.000 0.832 28 D CB 2.134 43.071 40.800 0.228 0.000 1.101 28 D HN 0.158 nan 8.370 nan 0.000 0.515 29 I N 2.468 123.074 120.570 0.060 0.000 2.347 29 I HA 0.138 4.308 4.170 -0.000 0.000 0.283 29 I C 0.781 176.948 176.117 0.083 0.000 1.058 29 I CA -0.507 60.859 61.300 0.111 0.000 1.202 29 I CB 0.362 38.439 38.000 0.128 0.000 1.386 29 I HN 0.440 nan 8.210 nan 0.000 0.475 30 K N 1.854 122.363 120.400 0.182 0.000 3.209 30 K HA -0.185 4.135 4.320 -0.000 0.000 0.289 30 K C 0.179 176.769 176.600 -0.016 0.000 1.191 30 K CA 0.875 57.276 56.287 0.190 0.000 0.851 30 K CB -1.053 31.516 32.500 0.115 0.000 1.242 30 K HN 0.623 nan 8.250 nan 0.000 0.480 31 S N -0.892 114.590 115.700 -0.363 0.000 2.556 31 S HA 0.281 4.751 4.470 -0.000 0.000 0.280 31 S C 0.257 174.112 174.600 -1.242 0.000 1.141 31 S CA -0.361 57.335 58.200 -0.840 0.000 0.883 31 S CB 2.176 65.153 63.200 -0.372 0.000 1.103 31 S HN 0.075 nan 8.310 nan 0.000 0.453 32 V N 4.168 123.170 119.914 -1.519 0.000 2.759 32 V HA 0.120 4.240 4.120 -0.000 0.000 0.256 32 V C 1.133 177.062 176.094 -0.275 0.000 1.080 32 V CA 1.440 63.324 62.300 -0.694 0.000 1.101 32 V CB -0.492 31.155 31.823 -0.293 0.000 0.698 32 V HN 0.736 nan 8.190 nan 0.000 0.477 33 R N 1.605 121.936 120.500 -0.283 0.000 2.609 33 R HA 0.183 4.523 4.340 -0.000 0.000 0.271 33 R C 0.510 176.719 176.300 -0.151 0.000 1.403 33 R CA -0.078 55.923 56.100 -0.164 0.000 1.138 33 R CB -0.047 30.164 30.300 -0.149 0.000 1.142 33 R HN 0.356 nan 8.270 nan 0.000 0.559 34 S N 2.707 118.350 115.700 -0.095 0.000 2.599 34 S HA -0.066 4.404 4.470 -0.000 0.000 0.303 34 S C 1.185 175.690 174.600 -0.157 0.000 1.267 34 S CA 0.004 58.153 58.200 -0.084 0.000 1.055 34 S CB 0.518 63.720 63.200 0.002 0.000 0.790 34 S HN 0.421 nan 8.310 nan 0.000 0.500 35 K N 1.359 121.595 120.400 -0.272 0.000 2.288 35 K HA 0.134 4.453 4.320 -0.000 0.000 0.201 35 K C 0.416 176.798 176.600 -0.363 0.000 1.048 35 K CA 0.981 57.002 56.287 -0.444 0.000 0.956 35 K CB -0.116 31.774 32.500 -1.017 0.000 0.746 35 K HN 0.454 nan 8.250 nan 0.000 0.461 36 K N -0.186 120.074 120.400 -0.233 0.000 2.557 36 K HA 0.214 4.534 4.320 -0.000 0.000 0.257 36 K C -1.394 175.217 176.600 0.017 0.000 0.933 36 K CA -0.280 55.962 56.287 -0.074 0.000 0.820 36 K CB 1.556 34.044 32.500 -0.020 0.000 1.330 36 K HN 0.037 nan 8.250 nan 0.000 0.432 37 T N -0.219 114.375 114.554 0.067 0.000 2.901 37 T HA 0.938 5.288 4.350 -0.000 0.000 0.293 37 T C -1.023 173.781 174.700 0.174 0.000 1.084 37 T CA -0.844 61.345 62.100 0.149 0.000 1.008 37 T CB 1.841 70.785 68.868 0.126 0.000 1.170 37 T HN 0.590 nan 8.240 nan 0.000 0.509 38 A N 1.125 124.083 122.820 0.230 0.000 2.475 38 A HA 0.757 5.077 4.320 -0.000 0.000 0.301 38 A C -0.346 177.399 177.584 0.268 0.000 1.059 38 A CA -1.056 51.098 52.037 0.195 0.000 0.710 38 A CB 1.489 20.568 19.000 0.131 0.000 1.288 38 A HN 1.066 nan 8.150 nan 0.000 0.408 39 K N 0.677 121.125 120.400 0.080 0.000 2.448 39 K HA 0.169 4.489 4.320 -0.000 0.000 0.278 39 K C -1.094 175.617 176.600 0.186 0.000 1.009 39 K CA 0.335 56.556 56.287 -0.110 0.000 0.995 39 K CB 0.369 32.466 32.500 -0.671 0.000 0.917 39 K HN 0.639 nan 8.250 nan 0.000 0.481 40 W N 5.544 126.882 121.300 0.064 0.000 2.554 40 W HA 0.291 4.950 4.660 -0.000 0.000 0.324 40 W C -1.053 175.536 176.519 0.117 0.000 1.018 40 W CA -1.418 55.991 57.345 0.107 0.000 1.243 40 W CB 0.626 30.168 29.460 0.136 0.000 1.345 40 W HN 0.574 nan 8.180 nan 0.000 0.441 41 N N 6.466 125.206 118.700 0.066 0.000 3.050 41 N HA 0.024 4.764 4.740 -0.000 0.000 0.289 41 N C 0.318 175.620 175.510 -0.347 0.000 1.209 41 N CA -0.033 52.944 53.050 -0.121 0.000 1.154 41 N CB -0.077 38.405 38.487 -0.008 0.000 1.444 41 N HN 0.476 nan 8.380 nan 0.000 0.529 42 M N 1.415 120.492 119.600 -0.871 0.000 2.261 42 M HA -0.063 4.417 4.480 -0.000 0.000 0.350 42 M C -0.608 175.421 176.300 -0.451 0.000 1.343 42 M CA 0.863 55.564 55.300 -0.998 0.000 1.003 42 M CB 0.131 31.895 32.600 -1.394 0.000 1.848 42 M HN 0.424 nan 8.290 nan 0.000 0.456 43 Q N 4.035 123.589 119.800 -0.410 0.000 2.466 43 Q HA 0.211 4.551 4.340 -0.000 0.000 0.242 43 Q C -0.566 175.279 176.000 -0.258 0.000 1.046 43 Q CA -0.511 54.965 55.803 -0.545 0.000 0.841 43 Q CB 0.555 28.596 28.738 -1.160 0.000 1.193 43 Q HN 0.573 nan 8.270 nan 0.000 0.508 44 N N 1.145 119.737 118.700 -0.181 0.000 2.411 44 N HA -0.018 4.722 4.740 -0.000 0.000 0.265 44 N C 0.951 176.427 175.510 -0.056 0.000 1.266 44 N CA 1.829 54.827 53.050 -0.086 0.000 0.889 44 N CB 0.547 38.969 38.487 -0.109 0.000 1.069 44 N HN 0.832 nan 8.380 nan 0.000 0.476 45 G N 2.197 111.002 108.800 0.009 0.000 2.179 45 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.260 45 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.260 45 G C -0.133 174.774 174.900 0.012 0.000 0.977 45 G CA 0.333 45.442 45.100 0.015 0.000 0.641 45 G HN 0.600 nan 8.290 nan 0.000 0.533 46 K N 0.556 120.954 120.400 -0.003 0.000 2.130 46 K HA 0.624 4.944 4.320 -0.000 0.000 0.268 46 K C 0.455 177.136 176.600 0.136 0.000 0.983 46 K CA -0.769 55.523 56.287 0.009 0.000 0.893 46 K CB 1.984 34.382 32.500 -0.170 0.000 1.066 46 K HN 0.106 nan 8.250 nan 0.000 0.450 47 V N 2.233 122.191 119.914 0.073 0.000 2.508 47 V HA 0.345 4.465 4.120 -0.000 0.000 0.281 47 V C 0.958 176.983 176.094 -0.115 0.000 1.041 47 V CA -0.092 62.176 62.300 -0.052 0.000 1.016 47 V CB 0.832 32.636 31.823 -0.033 0.000 0.984 47 V HN 0.868 nan 8.190 nan 0.000 0.478 48 G N 3.324 111.698 108.800 -0.708 0.000 2.714 48 G HA2 0.718 4.678 3.960 -0.000 0.000 0.292 48 G HA3 0.718 4.678 3.960 -0.000 0.000 0.292 48 G C -0.867 173.489 174.900 -0.907 0.000 1.308 48 G CA -0.509 44.034 45.100 -0.928 0.000 0.964 48 G HN 0.563 nan 8.290 nan 0.000 0.484 49 T N -0.243 114.029 114.554 -0.471 0.000 2.876 49 T HA 0.692 5.042 4.350 -0.000 0.000 0.289 49 T C -0.413 174.095 174.700 -0.319 0.000 1.014 49 T CA -0.121 61.776 62.100 -0.338 0.000 0.986 49 T CB 1.723 70.413 68.868 -0.296 0.000 1.021 49 T HN 0.999 nan 8.240 nan 0.000 0.458 50 A N 2.867 125.334 122.820 -0.587 0.000 2.343 50 A HA 0.742 5.062 4.320 -0.000 0.000 0.316 50 A C -0.886 176.310 177.584 -0.648 0.000 1.104 50 A CA -0.758 50.891 52.037 -0.646 0.000 0.768 50 A CB 0.811 19.196 19.000 -1.025 0.000 1.213 50 A HN 0.923 nan 8.150 nan 0.000 0.456 51 H N 1.709 120.666 119.070 -0.188 0.000 2.538 51 H HA 0.572 5.128 4.556 -0.000 0.000 0.353 51 H C -1.349 173.949 175.328 -0.051 0.000 1.109 51 H CA -0.313 55.677 56.048 -0.097 0.000 1.192 51 H CB 1.828 31.548 29.762 -0.071 0.000 1.555 51 H HN 0.499 nan 8.280 nan 0.000 0.518 52 I N 3.925 124.551 120.570 0.093 0.000 2.498 52 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 52 I C -0.419 175.774 176.117 0.126 0.000 1.032 52 I CA -0.267 61.110 61.300 0.129 0.000 1.073 52 I CB 1.873 39.959 38.000 0.143 0.000 1.251 52 I HN 0.361 nan 8.210 nan 0.000 0.426 53 I N 6.101 126.725 120.570 0.090 0.000 2.533 53 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 53 I C -1.460 174.601 176.117 -0.093 0.000 1.056 53 I CA -0.811 60.469 61.300 -0.033 0.000 1.057 53 I CB 2.053 40.020 38.000 -0.056 0.000 1.240 53 I HN 0.417 nan 8.210 nan 0.000 0.423 54 Y N 5.881 125.850 120.300 -0.551 0.000 2.421 54 Y HA 0.553 5.103 4.550 -0.000 0.000 0.339 54 Y C -1.081 174.548 175.900 -0.451 0.000 0.996 54 Y CA -0.940 56.808 58.100 -0.586 0.000 1.046 54 Y CB 1.698 39.513 38.460 -1.075 0.000 1.226 54 Y HN 0.740 nan 8.280 nan 0.000 0.445 55 N N 0.789 118.948 118.700 -0.903 0.000 2.240 55 N HA 0.314 5.054 4.740 -0.000 0.000 0.302 55 N C -0.097 174.834 175.510 -0.966 0.000 1.106 55 N CA -0.323 52.301 53.050 -0.709 0.000 0.778 55 N CB 1.979 40.242 38.487 -0.373 0.000 1.431 55 N HN 0.414 nan 8.380 nan 0.000 0.479 56 S N 0.606 115.999 115.700 -0.511 0.000 2.547 56 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 56 S C 1.109 175.583 174.600 -0.209 0.000 0.980 56 S CA 0.570 58.615 58.200 -0.259 0.000 0.941 56 S CB -0.505 62.706 63.200 0.017 0.000 0.763 56 S HN 0.412 nan 8.310 nan 0.000 0.532 57 V N 1.667 121.442 119.914 -0.232 0.000 2.256 57 V HA 0.139 4.259 4.120 -0.000 0.000 0.240 57 V C 2.880 178.877 176.094 -0.161 0.000 1.036 57 V CA 1.718 63.923 62.300 -0.157 0.000 1.008 57 V CB -1.496 30.247 31.823 -0.133 0.000 0.648 57 V HN 0.609 nan 8.190 nan 0.000 0.453 58 G N -1.336 107.344 108.800 -0.200 0.000 2.650 58 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.214 58 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.214 58 G C 0.793 175.582 174.900 -0.185 0.000 1.136 58 G CA 0.238 45.236 45.100 -0.170 0.000 0.789 58 G HN 0.551 nan 8.290 nan 0.000 0.536 59 K N -0.824 119.409 120.400 -0.279 0.000 3.148 59 K HA -0.207 4.113 4.320 -0.000 0.000 0.267 59 K C 0.231 176.776 176.600 -0.091 0.000 0.996 59 K CA 0.513 56.684 56.287 -0.194 0.000 0.737 59 K CB -0.835 31.628 32.500 -0.061 0.000 1.308 59 K HN 0.464 nan 8.250 nan 0.000 0.470 60 R N 1.440 121.835 120.500 -0.176 0.000 2.451 60 R HA 0.294 4.634 4.340 -0.000 0.000 0.307 60 R C -1.269 175.067 176.300 0.060 0.000 0.965 60 R CA -0.883 55.194 56.100 -0.037 0.000 0.865 60 R CB 0.874 31.132 30.300 -0.069 0.000 1.174 60 R HN 0.108 nan 8.270 nan 0.000 0.455 61 L N 3.484 124.859 121.223 0.254 0.000 2.260 61 L HA 0.404 4.744 4.340 -0.000 0.000 0.289 61 L C -1.131 175.863 176.870 0.208 0.000 1.057 61 L CA 0.504 55.537 54.840 0.321 0.000 0.811 61 L CB 1.473 43.762 42.059 0.384 0.000 1.184 61 L HN 0.533 nan 8.230 nan 0.000 0.429 62 S N 3.683 119.471 115.700 0.146 0.000 2.536 62 S HA 0.961 5.431 4.470 -0.000 0.000 0.298 62 S C -0.680 173.989 174.600 0.115 0.000 1.083 62 S CA -0.403 57.861 58.200 0.107 0.000 0.995 62 S CB 1.811 65.038 63.200 0.045 0.000 1.058 62 S HN 0.921 nan 8.310 nan 0.000 0.488 63 A N 1.718 124.596 122.820 0.098 0.000 2.475 63 A HA 0.863 5.183 4.320 -0.000 0.000 0.301 63 A C -1.188 176.414 177.584 0.030 0.000 1.059 63 A CA -0.755 51.326 52.037 0.074 0.000 0.710 63 A CB 1.217 20.268 19.000 0.085 0.000 1.288 63 A HN 0.716 nan 8.150 nan 0.000 0.408 64 V N 0.162 120.084 119.914 0.014 0.000 2.735 64 V HA 0.749 4.869 4.120 -0.000 0.000 0.310 64 V C -0.500 175.543 176.094 -0.085 0.000 1.061 64 V CA -0.812 61.483 62.300 -0.008 0.000 0.913 64 V CB 1.475 33.322 31.823 0.041 0.000 1.005 64 V HN 0.714 nan 8.190 nan 0.000 0.428 65 V N 2.788 122.601 119.914 -0.168 0.000 2.448 65 V HA 0.821 4.941 4.120 -0.000 0.000 0.295 65 V C 0.084 176.100 176.094 -0.130 0.000 1.025 65 V CA -0.153 61.983 62.300 -0.273 0.000 0.859 65 V CB 1.471 32.880 31.823 -0.690 0.000 0.988 65 V HN 1.149 nan 8.190 nan 0.000 0.431 66 S N 3.344 118.960 115.700 -0.141 0.000 2.697 66 S HA 0.873 5.343 4.470 -0.000 0.000 0.289 66 S C -1.556 172.852 174.600 -0.321 0.000 1.149 66 S CA -0.884 57.256 58.200 -0.100 0.000 0.850 66 S CB 1.805 65.020 63.200 0.026 0.000 1.151 66 S HN 0.411 nan 8.310 nan 0.000 0.491 67 Y N 0.487 120.852 120.300 0.108 0.000 2.485 67 Y HA 0.489 5.039 4.550 -0.000 0.000 0.345 67 Y C -1.909 174.013 175.900 0.036 0.000 0.998 67 Y CA -2.035 56.097 58.100 0.054 0.000 1.059 67 Y CB 1.372 39.876 38.460 0.074 0.000 1.234 67 Y HN 0.422 nan 8.280 nan 0.000 0.461 68 P HA -0.221 nan 4.420 nan 0.000 0.214 68 P C 1.029 178.388 177.300 0.099 0.000 1.163 68 P CA 2.258 65.421 63.100 0.104 0.000 0.889 68 P CB 0.148 31.893 31.700 0.075 0.000 0.790 69 N N -1.012 117.748 118.700 0.100 0.000 2.184 69 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 69 N C 1.417 176.970 175.510 0.072 0.000 1.011 69 N CA 2.679 55.767 53.050 0.064 0.000 0.867 69 N CB -1.088 37.416 38.487 0.029 0.000 0.993 69 N HN 0.355 nan 8.380 nan 0.000 0.433 70 G N -1.740 107.128 108.800 0.114 0.000 4.003 70 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.204 70 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.204 70 G C -0.952 174.028 174.900 0.134 0.000 1.077 70 G CA -0.067 45.093 45.100 0.101 0.000 0.872 70 G HN 0.297 nan 8.290 nan 0.000 0.350 71 D N 1.846 122.355 120.400 0.182 0.000 2.424 71 D HA 0.500 5.139 4.640 -0.000 0.000 0.244 71 D C 0.497 176.940 176.300 0.238 0.000 1.134 71 D CA 1.156 55.278 54.000 0.203 0.000 0.881 71 D CB 1.528 42.466 40.800 0.230 0.000 1.191 71 D HN 0.526 nan 8.370 nan 0.000 0.445 72 S N 0.474 116.276 115.700 0.170 0.000 2.541 72 S HA 0.804 5.274 4.470 -0.000 0.000 0.280 72 S C -1.082 173.598 174.600 0.133 0.000 1.112 72 S CA -0.945 57.341 58.200 0.142 0.000 0.925 72 S CB 2.046 65.295 63.200 0.082 0.000 1.067 72 S HN 0.412 nan 8.310 nan 0.000 0.479 73 A N 2.239 125.130 122.820 0.117 0.000 2.343 73 A HA 0.802 5.121 4.320 -0.000 0.000 0.316 73 A C -0.225 177.383 177.584 0.039 0.000 1.104 73 A CA -0.697 51.403 52.037 0.104 0.000 0.768 73 A CB 1.372 20.486 19.000 0.189 0.000 1.213 73 A HN 0.825 nan 8.150 nan 0.000 0.456 74 T N 1.242 115.825 114.554 0.048 0.000 2.856 74 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 74 T C -1.045 173.690 174.700 0.059 0.000 1.008 74 T CA -0.472 61.652 62.100 0.039 0.000 0.997 74 T CB 1.539 70.427 68.868 0.034 0.000 0.992 74 T HN 1.029 nan 8.240 nan 0.000 0.454 75 V N 2.395 122.349 119.914 0.066 0.000 2.733 75 V HA 0.730 4.850 4.120 -0.000 0.000 0.306 75 V C -1.050 175.110 176.094 0.110 0.000 1.084 75 V CA -0.307 62.049 62.300 0.093 0.000 0.905 75 V CB 2.261 34.147 31.823 0.105 0.000 1.010 75 V HN 0.966 nan 8.190 nan 0.000 0.424 76 S N 5.317 121.093 115.700 0.127 0.000 2.566 76 S HA 0.796 5.266 4.470 -0.000 0.000 0.298 76 S C -1.755 172.994 174.600 0.249 0.000 1.083 76 S CA -0.446 57.846 58.200 0.153 0.000 0.978 76 S CB 1.848 65.105 63.200 0.096 0.000 1.073 76 S HN 0.814 nan 8.310 nan 0.000 0.491 77 Y N 1.437 121.787 120.300 0.083 0.000 2.362 77 Y HA 0.310 4.860 4.550 -0.000 0.000 0.326 77 Y C -1.611 174.344 175.900 0.092 0.000 1.083 77 Y CA -1.269 56.880 58.100 0.082 0.000 1.073 77 Y CB 0.872 39.387 38.460 0.092 0.000 1.211 77 Y HN 0.538 nan 8.280 nan 0.000 0.433 78 D N 4.984 125.184 120.400 -0.333 0.000 2.382 78 D HA 0.371 5.010 4.640 -0.000 0.000 0.259 78 D C -0.744 175.228 176.300 -0.547 0.000 1.224 78 D CA 0.871 54.675 54.000 -0.326 0.000 0.894 78 D CB 1.253 41.917 40.800 -0.227 0.000 1.127 78 D HN 0.355 nan 8.370 nan 0.000 0.487 79 V N 2.296 122.077 119.914 -0.221 0.000 3.098 79 V HA 0.222 4.342 4.120 -0.000 0.000 0.294 79 V C -1.854 174.275 176.094 0.058 0.000 1.351 79 V CA -0.874 61.345 62.300 -0.136 0.000 0.999 79 V CB 2.740 34.543 31.823 -0.032 0.000 1.104 79 V HN 0.323 nan 8.190 nan 0.000 0.438 80 D N 4.589 124.996 120.400 0.012 0.000 2.454 80 D HA 0.375 5.015 4.640 -0.000 0.000 0.225 80 D C 0.980 177.241 176.300 -0.064 0.000 1.081 80 D CA -0.177 53.836 54.000 0.021 0.000 0.864 80 D CB 1.417 42.189 40.800 -0.046 0.000 1.040 80 D HN 0.568 nan 8.370 nan 0.000 0.517 81 L N 2.316 123.481 121.223 -0.097 0.000 2.376 81 L HA -0.076 4.263 4.340 -0.000 0.000 0.219 81 L C 1.428 178.091 176.870 -0.345 0.000 1.133 81 L CA 0.279 55.011 54.840 -0.180 0.000 0.816 81 L CB -0.044 41.854 42.059 -0.269 0.000 0.933 81 L HN 0.257 nan 8.230 nan 0.000 0.449 82 D N 0.697 120.760 120.400 -0.562 0.000 2.149 82 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 82 D C 1.669 177.457 176.300 -0.854 0.000 1.001 82 D CA 1.316 54.570 54.000 -1.243 0.000 0.849 82 D CB -0.256 40.064 40.800 -0.801 0.000 0.939 82 D HN 0.302 nan 8.370 nan 0.000 0.449 83 N N -0.486 117.979 118.700 -0.392 0.000 2.467 83 N HA -0.008 4.732 4.740 -0.000 0.000 0.184 83 N C 1.401 176.857 175.510 -0.090 0.000 1.106 83 N CA 0.132 53.061 53.050 -0.202 0.000 0.892 83 N CB 0.841 39.258 38.487 -0.116 0.000 0.969 83 N HN 0.158 nan 8.380 nan 0.000 0.454 84 V N -0.265 119.604 119.914 -0.076 0.000 2.948 84 V HA 0.239 4.359 4.120 -0.000 0.000 0.234 84 V C 0.864 177.021 176.094 0.105 0.000 1.205 84 V CA 0.303 62.622 62.300 0.031 0.000 1.234 84 V CB 0.367 32.220 31.823 0.050 0.000 1.020 84 V HN -0.018 nan 8.190 nan 0.000 0.491 85 L N 2.249 123.565 121.223 0.154 0.000 2.360 85 L HA 0.442 4.782 4.340 -0.000 0.000 0.271 85 L C -2.287 174.918 176.870 0.559 0.000 1.057 85 L CA -1.805 53.211 54.840 0.294 0.000 0.803 85 L CB 1.266 43.505 42.059 0.300 0.000 1.207 85 L HN 0.116 nan 8.230 nan 0.000 0.445 86 P HA 0.001 nan 4.420 nan 0.000 0.272 86 P C 0.112 177.535 177.300 0.206 0.000 1.240 86 P CA -0.262 63.055 63.100 0.362 0.000 0.791 86 P CB 0.797 32.617 31.700 0.200 0.000 0.978 87 E N 0.619 120.620 120.200 -0.333 0.000 2.085 87 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 87 E C -0.366 175.949 176.600 -0.474 0.000 0.994 87 E CA 1.243 57.055 56.400 -0.981 0.000 0.801 87 E CB -0.036 29.172 29.700 -0.819 0.000 0.743 87 E HN 0.411 nan 8.360 nan 0.000 0.453 88 W N 0.062 121.271 121.300 -0.152 0.000 2.632 88 W HA 0.448 5.108 4.660 -0.000 0.000 0.328 88 W C -0.734 175.773 176.519 -0.021 0.000 1.044 88 W CA -0.829 56.465 57.345 -0.086 0.000 1.225 88 W CB 1.743 31.108 29.460 -0.158 0.000 1.396 88 W HN -0.128 nan 8.180 nan 0.000 0.499 89 V N 0.042 120.103 119.914 0.244 0.000 3.181 89 V HA 0.685 4.805 4.120 -0.000 0.000 0.308 89 V C -0.654 175.507 176.094 0.112 0.000 1.214 89 V CA -1.813 60.570 62.300 0.138 0.000 1.053 89 V CB 2.060 33.931 31.823 0.080 0.000 1.069 89 V HN 0.585 nan 8.190 nan 0.000 0.441 90 R N 0.182 120.702 120.500 0.034 0.000 2.787 90 R HA 0.887 5.227 4.340 -0.000 0.000 0.271 90 R C -1.032 175.171 176.300 -0.162 0.000 0.993 90 R CA -0.569 55.518 56.100 -0.023 0.000 0.993 90 R CB 2.222 32.502 30.300 -0.033 0.000 1.155 90 R HN 1.009 nan 8.270 nan 0.000 0.486 91 V N -1.696 118.084 119.914 -0.223 0.000 2.864 91 V HA 1.007 5.127 4.120 -0.000 0.000 0.314 91 V C -0.121 175.744 176.094 -0.381 0.000 1.073 91 V CA -0.457 61.570 62.300 -0.455 0.000 0.956 91 V CB 1.744 33.298 31.823 -0.448 0.000 1.023 91 V HN 0.932 nan 8.190 nan 0.000 0.435 92 G N 1.890 110.111 108.800 -0.965 0.000 2.548 92 G HA2 0.610 4.570 3.960 -0.000 0.000 0.301 92 G HA3 0.610 4.570 3.960 -0.000 0.000 0.301 92 G C -2.004 172.263 174.900 -1.055 0.000 1.349 92 G CA -1.002 43.590 45.100 -0.846 0.000 0.792 92 G HN 0.881 nan 8.290 nan 0.000 0.481 93 L N 0.665 121.434 121.223 -0.757 0.000 2.346 93 L HA 0.759 5.098 4.340 -0.000 0.000 0.276 93 L C 0.002 176.799 176.870 -0.123 0.000 1.006 93 L CA -0.848 53.634 54.840 -0.595 0.000 0.817 93 L CB 2.084 43.562 42.059 -0.968 0.000 1.272 93 L HN 0.551 nan 8.230 nan 0.000 0.421 94 S N 1.590 117.252 115.700 -0.062 0.000 2.548 94 S HA 0.943 5.413 4.470 -0.000 0.000 0.286 94 S C -1.073 173.443 174.600 -0.141 0.000 1.098 94 S CA -0.253 57.897 58.200 -0.084 0.000 0.930 94 S CB 1.972 65.061 63.200 -0.186 0.000 1.070 94 S HN 0.764 nan 8.310 nan 0.000 0.480 95 A N 1.864 124.612 122.820 -0.120 0.000 2.594 95 A HA 0.924 5.244 4.320 -0.000 0.000 0.291 95 A C -0.726 176.821 177.584 -0.061 0.000 1.105 95 A CA -0.489 51.499 52.037 -0.082 0.000 0.694 95 A CB 1.415 20.372 19.000 -0.073 0.000 1.291 95 A HN 1.536 nan 8.150 nan 0.000 0.410 96 S N -0.725 114.960 115.700 -0.026 0.000 2.638 96 S HA 0.923 5.393 4.470 -0.000 0.000 0.274 96 S C -0.406 174.199 174.600 0.008 0.000 1.157 96 S CA 0.064 58.253 58.200 -0.018 0.000 0.826 96 S CB 1.472 64.659 63.200 -0.022 0.000 1.139 96 S HN 2.099 nan 8.310 nan 0.000 0.474 97 T N -2.398 112.156 114.554 -0.000 0.000 2.838 97 T HA 0.921 5.271 4.350 -0.000 0.000 0.292 97 T C 0.328 175.018 174.700 -0.017 0.000 1.113 97 T CA -0.229 61.876 62.100 0.008 0.000 1.008 97 T CB 1.242 70.118 68.868 0.014 0.000 1.259 97 T HN 1.289 nan 8.240 nan 0.000 0.520 98 G N -0.178 108.602 108.800 -0.034 0.000 3.382 98 G HA2 0.469 4.429 3.960 -0.000 0.000 0.183 98 G HA3 0.469 4.429 3.960 -0.000 0.000 0.183 98 G C 0.023 174.867 174.900 -0.094 0.000 1.246 98 G CA -0.578 44.482 45.100 -0.066 0.000 0.828 98 G HN 0.571 nan 8.290 nan 0.000 0.728 99 L N -0.018 121.115 121.223 -0.150 0.000 2.109 99 L HA 0.321 4.661 4.340 -0.000 0.000 0.207 99 L C 0.722 177.390 176.870 -0.336 0.000 1.086 99 L CA 0.443 55.137 54.840 -0.243 0.000 0.760 99 L CB -1.117 40.766 42.059 -0.294 0.000 0.910 99 L HN 0.269 nan 8.230 nan 0.000 0.437 100 Y N 0.505 120.709 120.300 -0.160 0.000 2.354 100 Y HA 0.469 5.019 4.550 -0.000 0.000 0.322 100 Y C 0.771 176.635 175.900 -0.061 0.000 1.253 100 Y CA -0.739 57.300 58.100 -0.101 0.000 1.272 100 Y CB 0.809 39.194 38.460 -0.126 0.000 1.255 100 Y HN 0.016 nan 8.280 nan 0.000 0.500 101 K N 0.642 121.151 120.400 0.182 0.000 2.522 101 K HA 0.725 5.045 4.320 -0.000 0.000 0.275 101 K C -1.783 174.884 176.600 0.112 0.000 1.006 101 K CA -1.002 55.346 56.287 0.101 0.000 0.890 101 K CB 3.167 35.697 32.500 0.050 0.000 1.475 101 K HN 0.779 nan 8.250 nan 0.000 0.441 102 E N -0.314 119.939 120.200 0.088 0.000 2.401 102 E HA 0.179 4.529 4.350 -0.000 0.000 0.280 102 E C -1.164 175.484 176.600 0.080 0.000 1.039 102 E CA -1.016 55.439 56.400 0.092 0.000 0.814 102 E CB 1.295 31.065 29.700 0.116 0.000 1.275 102 E HN 0.705 nan 8.360 nan 0.000 0.448 103 T N -0.441 114.164 114.554 0.084 0.000 2.918 103 T HA 0.283 4.633 4.350 -0.000 0.000 0.302 103 T C -0.052 174.714 174.700 0.110 0.000 1.045 103 T CA -0.432 61.716 62.100 0.081 0.000 1.114 103 T CB 0.072 68.988 68.868 0.080 0.000 0.965 103 T HN 0.548 nan 8.240 nan 0.000 0.540 104 N N 1.054 119.803 118.700 0.083 0.000 2.757 104 N HA 0.235 4.975 4.740 -0.000 0.000 0.296 104 N C -1.105 174.446 175.510 0.068 0.000 1.874 104 N CA -0.484 52.619 53.050 0.088 0.000 0.885 104 N CB 0.945 39.450 38.487 0.030 0.000 1.242 104 N HN 0.581 nan 8.380 nan 0.000 0.488 105 T N 1.622 116.251 114.554 0.124 0.000 2.749 105 T HA 0.274 4.624 4.350 -0.000 0.000 0.295 105 T C 0.298 175.091 174.700 0.156 0.000 0.936 105 T CA -0.162 61.997 62.100 0.099 0.000 1.060 105 T CB 0.741 69.676 68.868 0.111 0.000 0.904 105 T HN 0.120 nan 8.240 nan 0.000 0.500 106 I N 4.884 125.489 120.570 0.058 0.000 2.315 106 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 106 I C 0.589 176.844 176.117 0.230 0.000 1.006 106 I CA -0.512 60.874 61.300 0.143 0.000 1.265 106 I CB 1.284 39.259 38.000 -0.042 0.000 1.387 106 I HN 0.531 nan 8.210 nan 0.000 0.475 107 L N 4.598 126.031 121.223 0.350 0.000 2.354 107 L HA 0.102 4.442 4.340 -0.000 0.000 0.212 107 L C 0.869 178.051 176.870 0.521 0.000 1.091 107 L CA 0.764 55.828 54.840 0.372 0.000 0.828 107 L CB -0.203 41.994 42.059 0.230 0.000 0.973 107 L HN 0.822 nan 8.230 nan 0.000 0.461 108 S N -3.042 113.006 115.700 0.579 0.000 2.587 108 S HA 0.555 5.025 4.470 -0.000 0.000 0.269 108 S C -2.072 172.977 174.600 0.748 0.000 1.154 108 S CA -0.784 57.753 58.200 0.561 0.000 0.824 108 S CB 1.656 65.042 63.200 0.310 0.000 1.118 108 S HN 0.077 nan 8.310 nan 0.000 0.462 109 W N 2.072 123.666 121.300 0.491 0.000 3.775 109 W HA 0.646 5.306 4.660 -0.000 0.000 0.315 109 W C -1.325 175.429 176.519 0.392 0.000 1.169 109 W CA -0.046 57.619 57.345 0.532 0.000 1.266 109 W CB 1.312 31.198 29.460 0.710 0.000 1.269 109 W HN 1.328 nan 8.180 nan 0.000 0.471 110 S N 4.304 120.047 115.700 0.072 0.000 2.632 110 S HA 0.922 5.391 4.470 -0.000 0.000 0.289 110 S C -1.511 172.769 174.600 -0.532 0.000 1.115 110 S CA -0.725 57.236 58.200 -0.400 0.000 0.889 110 S CB 2.919 66.000 63.200 -0.198 0.000 1.116 110 S HN 0.866 nan 8.310 nan 0.000 0.486 111 F N 0.022 119.283 119.950 -1.147 0.000 2.672 111 F HA 0.632 5.159 4.527 -0.000 0.000 0.311 111 F C -1.618 173.799 175.800 -0.639 0.000 1.113 111 F CA -0.014 57.449 58.000 -0.894 0.000 0.996 111 F CB 1.719 39.933 39.000 -1.310 0.000 1.286 111 F HN 0.772 nan 8.300 nan 0.000 0.441 112 T N 3.400 117.338 114.554 -1.026 0.000 2.886 112 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 112 T C -1.394 172.744 174.700 -0.936 0.000 1.012 112 T CA -0.750 60.925 62.100 -0.708 0.000 0.982 112 T CB 1.730 70.431 68.868 -0.279 0.000 1.018 112 T HN 0.580 nan 8.240 nan 0.000 0.451 113 S N 1.937 117.316 115.700 -0.535 0.000 2.500 113 S HA 0.670 5.140 4.470 -0.000 0.000 0.301 113 S C -1.104 173.468 174.600 -0.047 0.000 1.092 113 S CA -0.766 57.320 58.200 -0.189 0.000 1.030 113 S CB 0.675 63.933 63.200 0.098 0.000 1.031 113 S HN 0.555 nan 8.310 nan 0.000 0.483 114 K N 2.373 122.768 120.400 -0.007 0.000 2.378 114 K HA 0.618 4.938 4.320 -0.000 0.000 0.252 114 K C -1.797 174.803 176.600 0.001 0.000 0.931 114 K CA -0.734 55.546 56.287 -0.012 0.000 0.794 114 K CB 1.952 34.425 32.500 -0.044 0.000 1.181 114 K HN 0.360 nan 8.250 nan 0.000 0.425 115 L N 3.616 124.826 121.223 -0.021 0.000 2.406 115 L HA 0.330 4.670 4.340 -0.000 0.000 0.270 115 L C -1.356 175.488 176.870 -0.043 0.000 0.982 115 L CA -0.400 54.408 54.840 -0.054 0.000 0.843 115 L CB 1.143 43.112 42.059 -0.150 0.000 1.225 115 L HN 0.426 nan 8.230 nan 0.000 0.412 116 K N 3.075 123.456 120.400 -0.032 0.000 2.234 116 K HA 0.505 4.825 4.320 -0.000 0.000 0.277 116 K C 0.163 176.753 176.600 -0.016 0.000 1.038 116 K CA -0.403 55.872 56.287 -0.021 0.000 0.888 116 K CB 1.522 34.008 32.500 -0.024 0.000 1.091 116 K HN 0.636 nan 8.250 nan 0.000 0.467 117 S N 1.793 117.490 115.700 -0.005 0.000 2.655 117 S HA 0.067 4.537 4.470 -0.000 0.000 0.265 117 S C 1.057 175.665 174.600 0.014 0.000 1.240 117 S CA -0.586 57.617 58.200 0.005 0.000 0.986 117 S CB 0.539 63.749 63.200 0.017 0.000 0.985 117 S HN 0.612 nan 8.310 nan 0.000 0.562 118 N N 0.783 119.495 118.700 0.020 0.000 2.314 118 N HA -0.116 4.624 4.740 -0.000 0.000 0.191 118 N C 0.115 175.639 175.510 0.022 0.000 1.007 118 N CA 1.408 54.471 53.050 0.020 0.000 0.883 118 N CB -0.378 38.124 38.487 0.024 0.000 0.969 118 N HN 0.517 nan 8.380 nan 0.000 0.441 119 S N 0.855 116.573 115.700 0.030 0.000 2.694 119 S HA 0.134 4.604 4.470 -0.000 0.000 0.211 119 S C -0.433 174.203 174.600 0.060 0.000 1.328 119 S CA -0.388 57.835 58.200 0.039 0.000 1.236 119 S CB 0.631 63.854 63.200 0.037 0.000 1.121 119 S HN 0.152 nan 8.310 nan 0.000 0.517 120 T N 3.727 118.323 114.554 0.070 0.000 1.137 120 T HA -0.219 4.131 4.350 -0.000 0.000 0.704 120 T C 0.450 175.303 174.700 0.255 0.000 0.977 120 T CA 0.913 63.098 62.100 0.141 0.000 3.728 120 T CB -1.280 67.675 68.868 0.144 0.000 2.113 120 T HN 0.875 nan 8.240 nan 0.000 0.377 121 H N -0.772 118.295 119.070 -0.003 0.000 3.898 121 H HA -0.150 4.406 4.556 -0.000 0.000 0.171 121 H C 0.686 176.015 175.328 0.002 0.000 0.920 121 H CA 1.355 57.401 56.048 -0.003 0.000 1.238 121 H CB -0.674 29.088 29.762 -0.001 0.000 0.997 121 H HN 0.725 nan 8.280 nan 0.000 0.380 122 E N 2.370 122.634 120.200 0.106 0.000 3.079 122 E HA 0.047 4.397 4.350 -0.000 0.000 0.267 122 E C 0.155 176.778 176.600 0.038 0.000 1.509 122 E CA 0.316 56.756 56.400 0.067 0.000 1.630 122 E CB -0.339 29.393 29.700 0.055 0.000 1.373 122 E HN 0.270 nan 8.360 nan 0.000 0.439 123 T N 1.940 116.512 114.554 0.030 0.000 2.832 123 T HA 0.201 4.550 4.350 -0.000 0.000 0.296 123 T C 0.298 175.016 174.700 0.030 0.000 0.968 123 T CA -0.440 61.667 62.100 0.012 0.000 1.107 123 T CB 0.482 69.344 68.868 -0.012 0.000 0.916 123 T HN 0.067 nan 8.240 nan 0.000 0.517 124 N N 1.499 120.216 118.700 0.028 0.000 2.405 124 N HA 0.749 5.489 4.740 -0.000 0.000 0.299 124 N C -0.882 174.654 175.510 0.043 0.000 1.075 124 N CA -0.598 52.484 53.050 0.053 0.000 0.884 124 N CB 1.752 40.283 38.487 0.074 0.000 1.194 124 N HN 0.797 nan 8.380 nan 0.000 0.491 125 A N 0.844 123.703 122.820 0.064 0.000 2.549 125 A HA 0.698 5.018 4.320 -0.000 0.000 0.297 125 A C -1.848 175.797 177.584 0.103 0.000 1.061 125 A CA -0.517 51.551 52.037 0.053 0.000 0.690 125 A CB 1.129 20.138 19.000 0.015 0.000 1.287 125 A HN 0.517 nan 8.150 nan 0.000 0.402 126 L N 1.579 122.870 121.223 0.113 0.000 2.385 126 L HA 0.819 5.159 4.340 -0.000 0.000 0.273 126 L C -0.934 175.984 176.870 0.081 0.000 0.990 126 L CA -0.133 54.806 54.840 0.165 0.000 0.821 126 L CB 1.787 44.030 42.059 0.307 0.000 1.279 126 L HN 0.924 nan 8.230 nan 0.000 0.412 127 H N 4.182 123.214 119.070 -0.064 0.000 2.679 127 H HA 0.737 5.293 4.556 -0.000 0.000 0.360 127 H C -1.695 173.505 175.328 -0.215 0.000 1.105 127 H CA -0.664 55.249 56.048 -0.225 0.000 1.196 127 H CB 1.383 31.020 29.762 -0.208 0.000 1.636 127 H HN 0.500 nan 8.280 nan 0.000 0.531 128 F N 2.784 122.128 119.950 -1.009 0.000 2.599 128 F HA 0.589 5.115 4.527 -0.000 0.000 0.311 128 F C -1.464 173.569 175.800 -1.279 0.000 1.076 128 F CA -1.397 55.910 58.000 -1.155 0.000 0.937 128 F CB 1.808 40.022 39.000 -1.311 0.000 1.282 128 F HN 0.564 nan 8.300 nan 0.000 0.460 129 M N 3.530 122.640 119.600 -0.817 0.000 2.165 129 M HA 0.557 5.037 4.480 -0.000 0.000 0.283 129 M C -2.441 173.524 176.300 -0.557 0.000 0.978 129 M CA -0.385 54.586 55.300 -0.548 0.000 0.948 129 M CB 1.412 33.864 32.600 -0.246 0.000 1.599 129 M HN 0.661 nan 8.290 nan 0.000 0.450 130 F N 4.146 124.053 119.950 -0.071 0.000 2.332 130 F HA 0.426 4.953 4.527 -0.000 0.000 0.368 130 F C 0.860 176.516 175.800 -0.239 0.000 1.110 130 F CA -0.610 57.234 58.000 -0.260 0.000 1.087 130 F CB 0.758 39.447 39.000 -0.519 0.000 1.235 130 F HN 0.591 nan 8.300 nan 0.000 0.470 131 N N 1.939 120.617 118.700 -0.035 0.000 2.236 131 N HA -0.008 4.732 4.740 -0.000 0.000 0.196 131 N C -0.194 175.300 175.510 -0.027 0.000 1.114 131 N CA 0.226 53.281 53.050 0.008 0.000 0.859 131 N CB 0.646 39.154 38.487 0.034 0.000 0.982 131 N HN 0.674 nan 8.380 nan 0.000 0.493 132 Q N -0.201 119.506 119.800 -0.155 0.000 2.309 132 Q HA 0.369 4.709 4.340 -0.000 0.000 0.273 132 Q C -1.883 173.965 176.000 -0.253 0.000 1.040 132 Q CA -0.530 55.225 55.803 -0.080 0.000 0.834 132 Q CB 1.110 29.858 28.738 0.017 0.000 1.345 132 Q HN -0.144 nan 8.270 nan 0.000 0.414 133 F N 1.732 121.751 119.950 0.115 0.000 2.436 133 F HA 0.571 5.097 4.527 -0.000 0.000 0.340 133 F C 0.399 176.225 175.800 0.043 0.000 1.113 133 F CA -0.487 57.546 58.000 0.054 0.000 1.022 133 F CB 2.138 41.146 39.000 0.014 0.000 1.128 133 F HN 0.632 nan 8.300 nan 0.000 0.466 134 S N 1.968 117.779 115.700 0.185 0.000 2.687 134 S HA 0.393 4.863 4.470 -0.000 0.000 0.283 134 S C 0.948 175.608 174.600 0.101 0.000 1.170 134 S CA -0.938 57.333 58.200 0.119 0.000 1.008 134 S CB 1.689 64.937 63.200 0.081 0.000 1.026 134 S HN 0.675 nan 8.310 nan 0.000 0.541 135 K N -0.014 120.427 120.400 0.069 0.000 2.160 135 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 135 K C -0.139 176.481 176.600 0.033 0.000 1.047 135 K CA 1.809 58.123 56.287 0.045 0.000 0.930 135 K CB -0.285 32.236 32.500 0.035 0.000 0.720 135 K HN 0.731 nan 8.250 nan 0.000 0.450 136 D N 0.483 120.903 120.400 0.034 0.000 2.408 136 D HA 0.040 4.680 4.640 -0.000 0.000 0.261 136 D C -1.366 174.949 176.300 0.026 0.000 1.190 136 D CA -0.341 53.672 54.000 0.021 0.000 0.910 136 D CB 0.827 41.634 40.800 0.012 0.000 1.097 136 D HN -0.241 nan 8.370 nan 0.000 0.522 137 Q N 2.935 122.752 119.800 0.029 0.000 2.636 137 Q HA 0.257 4.597 4.340 -0.000 0.000 0.233 137 Q C 0.529 176.534 176.000 0.008 0.000 1.143 137 Q CA -0.217 55.608 55.803 0.037 0.000 0.969 137 Q CB 0.653 29.425 28.738 0.058 0.000 1.185 137 Q HN 0.328 nan 8.270 nan 0.000 0.546 138 K N 0.750 121.139 120.400 -0.018 0.000 2.360 138 K HA -0.115 4.205 4.320 -0.000 0.000 0.201 138 K C 0.129 176.628 176.600 -0.169 0.000 1.046 138 K CA 1.294 57.527 56.287 -0.090 0.000 0.945 138 K CB 0.388 32.813 32.500 -0.125 0.000 0.750 138 K HN 0.554 nan 8.250 nan 0.000 0.464 139 D N 0.082 120.436 120.400 -0.076 0.000 2.325 139 D HA 0.025 4.664 4.640 -0.000 0.000 0.225 139 D C 0.080 176.374 176.300 -0.010 0.000 1.096 139 D CA 0.098 54.036 54.000 -0.103 0.000 0.844 139 D CB -0.068 40.773 40.800 0.069 0.000 0.925 139 D HN 0.042 nan 8.370 nan 0.000 0.513 140 L N 0.402 121.650 121.223 0.041 0.000 2.365 140 L HA 0.470 4.810 4.340 -0.000 0.000 0.273 140 L C -0.220 176.696 176.870 0.078 0.000 1.000 140 L CA -1.124 53.749 54.840 0.054 0.000 0.819 140 L CB 2.476 44.541 42.059 0.010 0.000 1.284 140 L HN -0.208 nan 8.230 nan 0.000 0.418 141 I N 4.040 124.635 120.570 0.042 0.000 2.312 141 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 141 I C -0.344 175.773 176.117 0.000 0.000 1.031 141 I CA -0.196 61.109 61.300 0.009 0.000 1.293 141 I CB 0.896 38.857 38.000 -0.064 0.000 1.403 141 I HN 0.313 nan 8.210 nan 0.000 0.484 142 L N 7.453 128.671 121.223 -0.008 0.000 2.275 142 L HA 0.428 4.767 4.340 -0.000 0.000 0.288 142 L C -0.171 176.680 176.870 -0.031 0.000 1.046 142 L CA -0.450 54.374 54.840 -0.028 0.000 0.805 142 L CB 0.834 42.873 42.059 -0.034 0.000 1.193 142 L HN 0.589 nan 8.230 nan 0.000 0.426 143 Q N 1.609 121.386 119.800 -0.039 0.000 2.301 143 Q HA 0.591 4.931 4.340 -0.000 0.000 0.267 143 Q C 0.668 176.635 176.000 -0.055 0.000 1.035 143 Q CA -0.149 55.627 55.803 -0.045 0.000 0.856 143 Q CB 2.383 31.093 28.738 -0.046 0.000 1.337 143 Q HN 0.806 nan 8.270 nan 0.000 0.450 144 G N 2.156 110.924 108.800 -0.053 0.000 2.629 144 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.313 144 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.313 144 G C 0.098 174.969 174.900 -0.049 0.000 1.217 144 G CA 0.527 45.594 45.100 -0.054 0.000 0.994 144 G HN 0.756 nan 8.290 nan 0.000 0.549 145 D N 2.164 122.533 120.400 -0.052 0.000 2.340 145 D HA 0.434 5.073 4.640 -0.000 0.000 0.220 145 D C 1.389 177.657 176.300 -0.052 0.000 1.039 145 D CA 0.874 54.846 54.000 -0.046 0.000 0.866 145 D CB -0.122 40.652 40.800 -0.042 0.000 0.913 145 D HN 0.812 nan 8.370 nan 0.000 0.523 146 A N 1.062 123.843 122.820 -0.065 0.000 2.488 146 A HA 0.439 4.759 4.320 -0.000 0.000 0.249 146 A C 0.772 178.313 177.584 -0.072 0.000 1.083 146 A CA 0.034 52.022 52.037 -0.083 0.000 0.768 146 A CB 0.140 19.080 19.000 -0.100 0.000 1.017 146 A HN 0.147 nan 8.150 nan 0.000 0.496 147 T N -0.619 113.888 114.554 -0.079 0.000 2.901 147 T HA 0.826 5.176 4.350 -0.000 0.000 0.293 147 T C -0.204 174.447 174.700 -0.082 0.000 1.084 147 T CA -0.077 61.987 62.100 -0.060 0.000 1.008 147 T CB 1.600 70.446 68.868 -0.036 0.000 1.170 147 T HN 1.145 nan 8.240 nan 0.000 0.509 148 T N -2.792 111.736 114.554 -0.044 0.000 2.907 148 T HA 0.739 5.089 4.350 -0.000 0.000 0.290 148 T C 1.095 175.819 174.700 0.039 0.000 1.066 148 T CA -0.158 61.931 62.100 -0.018 0.000 1.012 148 T CB 1.152 70.036 68.868 0.027 0.000 1.184 148 T HN 2.082 nan 8.240 nan 0.000 0.522 149 G N 1.021 109.879 108.800 0.096 0.000 2.241 149 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 149 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 149 G C 0.318 175.264 174.900 0.077 0.000 0.998 149 G CA 0.205 45.364 45.100 0.098 0.000 0.621 149 G HN 1.668 nan 8.290 nan 0.000 0.519 150 T N -0.079 114.509 114.554 0.058 0.000 2.750 150 T HA 0.452 4.802 4.350 -0.000 0.000 0.286 150 T C 0.535 175.276 174.700 0.068 0.000 0.911 150 T CA 0.497 62.627 62.100 0.050 0.000 1.130 150 T CB 1.017 69.904 68.868 0.032 0.000 0.873 150 T HN 0.452 nan 8.240 nan 0.000 0.536 151 D N 2.436 122.877 120.400 0.069 0.000 3.059 151 D HA -0.207 4.433 4.640 -0.000 0.000 0.220 151 D C 1.185 177.553 176.300 0.112 0.000 1.169 151 D CA 1.790 55.838 54.000 0.080 0.000 0.902 151 D CB -1.475 39.371 40.800 0.075 0.000 1.116 151 D HN 1.430 nan 8.370 nan 0.000 0.417 152 G N -0.468 108.411 108.800 0.133 0.000 2.160 152 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 152 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 152 G C 0.079 175.168 174.900 0.315 0.000 1.022 152 G CA 0.390 45.602 45.100 0.187 0.000 0.741 152 G HN 0.420 nan 8.290 nan 0.000 0.508 153 N N -0.914 117.941 118.700 0.260 0.000 2.402 153 N HA 0.715 5.455 4.740 -0.000 0.000 0.294 153 N C -0.664 174.835 175.510 -0.018 0.000 1.203 153 N CA -0.777 52.416 53.050 0.238 0.000 0.838 153 N CB 1.732 40.298 38.487 0.131 0.000 1.306 153 N HN 0.347 nan 8.380 nan 0.000 0.510 154 L N 0.962 121.953 121.223 -0.387 0.000 2.280 154 L HA 0.407 4.747 4.340 -0.000 0.000 0.287 154 L C -0.546 176.164 176.870 -0.266 0.000 1.023 154 L CA -0.195 54.298 54.840 -0.577 0.000 0.819 154 L CB 0.615 41.919 42.059 -1.259 0.000 1.212 154 L HN 0.288 nan 8.230 nan 0.000 0.420 155 E N 6.034 126.136 120.200 -0.163 0.000 2.014 155 E HA 0.176 4.526 4.350 -0.000 0.000 0.275 155 E C 0.819 177.353 176.600 -0.109 0.000 0.997 155 E CA -0.096 56.249 56.400 -0.091 0.000 0.804 155 E CB 1.438 31.111 29.700 -0.046 0.000 1.090 155 E HN 0.792 nan 8.360 nan 0.000 0.401 156 L N 1.433 122.588 121.223 -0.114 0.000 2.141 156 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 156 L C 1.271 178.093 176.870 -0.079 0.000 1.094 156 L CA 1.125 55.892 54.840 -0.121 0.000 0.763 156 L CB -0.182 41.793 42.059 -0.140 0.000 0.908 156 L HN 0.378 nan 8.230 nan 0.000 0.437 157 T N -3.220 111.304 114.554 -0.050 0.000 2.930 157 T HA 0.393 4.743 4.350 -0.000 0.000 0.290 157 T C 0.084 174.770 174.700 -0.024 0.000 1.052 157 T CA -1.054 61.025 62.100 -0.035 0.000 1.017 157 T CB 1.619 70.474 68.868 -0.021 0.000 1.137 157 T HN -0.106 nan 8.240 nan 0.000 0.511 158 R N 0.945 121.432 120.500 -0.022 0.000 2.486 158 R HA 0.294 4.634 4.340 -0.000 0.000 0.303 158 R C -0.777 175.520 176.300 -0.005 0.000 0.958 158 R CA 0.099 56.190 56.100 -0.015 0.000 1.077 158 R CB -0.152 30.139 30.300 -0.016 0.000 0.921 158 R HN 0.531 nan 8.270 nan 0.000 0.406 159 V N 2.466 122.379 119.914 -0.002 0.000 2.588 159 V HA 0.172 4.292 4.120 -0.000 0.000 0.304 159 V C 0.572 176.669 176.094 0.004 0.000 1.042 159 V CA -0.900 61.404 62.300 0.006 0.000 0.877 159 V CB 1.887 33.718 31.823 0.012 0.000 0.996 159 V HN 0.915 nan 8.190 nan 0.000 0.425 160 S N 2.973 118.677 115.700 0.006 0.000 2.617 160 S HA 0.140 4.610 4.470 -0.000 0.000 0.259 160 S C 1.367 175.972 174.600 0.008 0.000 1.301 160 S CA 0.213 58.416 58.200 0.005 0.000 0.984 160 S CB 1.022 64.225 63.200 0.005 0.000 0.954 160 S HN 0.951 nan 8.310 nan 0.000 0.572 161 S N 1.095 116.799 115.700 0.007 0.000 2.469 161 S HA -0.170 4.300 4.470 -0.000 0.000 0.238 161 S C 1.238 175.845 174.600 0.013 0.000 0.998 161 S CA 1.131 59.337 58.200 0.010 0.000 0.957 161 S CB -1.083 62.122 63.200 0.008 0.000 0.764 161 S HN 0.949 nan 8.310 nan 0.000 0.514 162 N N 0.865 119.572 118.700 0.012 0.000 2.353 162 N HA 0.314 5.053 4.740 -0.000 0.000 0.185 162 N C 1.040 176.561 175.510 0.018 0.000 1.098 162 N CA 0.573 53.632 53.050 0.014 0.000 0.872 162 N CB -0.220 38.274 38.487 0.012 0.000 0.970 162 N HN 0.432 nan 8.380 nan 0.000 0.467 163 G N -1.391 107.421 108.800 0.019 0.000 2.135 163 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.183 163 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.183 163 G C -0.371 174.544 174.900 0.025 0.000 1.004 163 G CA -0.020 45.094 45.100 0.024 0.000 0.677 163 G HN 0.381 nan 8.290 nan 0.000 0.512 164 S N 2.632 118.344 115.700 0.020 0.000 2.430 164 S HA 0.597 5.067 4.470 -0.000 0.000 0.289 164 S C -1.649 172.962 174.600 0.019 0.000 1.143 164 S CA -1.061 57.151 58.200 0.020 0.000 1.067 164 S CB 1.629 64.838 63.200 0.015 0.000 0.964 164 S HN 0.338 nan 8.310 nan 0.000 0.485 165 P HA 0.145 nan 4.420 nan 0.000 0.272 165 P C -0.930 176.380 177.300 0.016 0.000 1.223 165 P CA -0.454 62.661 63.100 0.025 0.000 0.784 165 P CB 0.552 32.276 31.700 0.040 0.000 0.923 166 Q N 0.394 120.198 119.800 0.007 0.000 2.301 166 Q HA 0.536 4.876 4.340 -0.000 0.000 0.267 166 Q C 0.579 176.574 176.000 -0.008 0.000 1.035 166 Q CA -0.613 55.188 55.803 -0.004 0.000 0.856 166 Q CB 2.021 30.753 28.738 -0.010 0.000 1.337 166 Q HN 0.559 nan 8.270 nan 0.000 0.450 167 G N -0.064 108.724 108.800 -0.020 0.000 2.616 167 G HA2 0.290 4.250 3.960 -0.000 0.000 0.268 167 G HA3 0.290 4.250 3.960 -0.000 0.000 0.268 167 G C -0.204 174.676 174.900 -0.033 0.000 1.213 167 G CA -0.286 44.795 45.100 -0.032 0.000 0.926 167 G HN 0.646 nan 8.290 nan 0.000 0.523 168 S N -1.636 114.040 115.700 -0.039 0.000 3.486 168 S HA -0.177 4.293 4.470 -0.000 0.000 0.371 168 S C 0.492 175.072 174.600 -0.033 0.000 1.001 168 S CA 1.008 59.185 58.200 -0.038 0.000 1.164 168 S CB -1.356 61.820 63.200 -0.040 0.000 0.911 168 S HN 0.991 nan 8.310 nan 0.000 0.472 169 S N 0.357 116.040 115.700 -0.029 0.000 2.501 169 S HA 0.779 5.249 4.470 -0.000 0.000 0.301 169 S C -0.200 174.378 174.600 -0.038 0.000 1.096 169 S CA -0.257 57.925 58.200 -0.031 0.000 1.063 169 S CB 1.244 64.430 63.200 -0.024 0.000 1.042 169 S HN 0.781 nan 8.310 nan 0.000 0.494 170 V N 1.249 121.134 119.914 -0.048 0.000 2.841 170 V HA 1.026 5.146 4.120 -0.000 0.000 0.310 170 V C 0.143 176.195 176.094 -0.070 0.000 1.090 170 V CA -0.588 61.674 62.300 -0.064 0.000 0.930 170 V CB 1.204 32.980 31.823 -0.077 0.000 1.014 170 V HN 1.059 nan 8.190 nan 0.000 0.425 171 G N 2.552 111.302 108.800 -0.083 0.000 2.718 171 G HA2 0.804 4.764 3.960 -0.000 0.000 0.295 171 G HA3 0.804 4.764 3.960 -0.000 0.000 0.295 171 G C -1.493 173.348 174.900 -0.097 0.000 1.421 171 G CA -1.055 43.994 45.100 -0.085 0.000 0.902 171 G HN 0.803 nan 8.290 nan 0.000 0.501 172 R N -0.776 119.675 120.500 -0.081 0.000 2.836 172 R HA 0.817 5.157 4.340 -0.000 0.000 0.269 172 R C -0.927 175.341 176.300 -0.055 0.000 1.010 172 R CA -0.816 55.255 56.100 -0.047 0.000 0.930 172 R CB 2.602 32.920 30.300 0.030 0.000 1.218 172 R HN 0.841 nan 8.270 nan 0.000 0.473 173 A N 1.947 124.721 122.820 -0.077 0.000 2.359 173 A HA 0.683 5.002 4.320 -0.000 0.000 0.303 173 A C -1.486 176.097 177.584 -0.002 0.000 1.066 173 A CA -0.572 51.430 52.037 -0.058 0.000 0.730 173 A CB 0.780 19.704 19.000 -0.127 0.000 1.211 173 A HN 0.387 nan 8.150 nan 0.000 0.439 174 L N 2.091 123.358 121.223 0.073 0.000 2.346 174 L HA 0.550 4.890 4.340 -0.000 0.000 0.274 174 L C -0.163 176.809 176.870 0.169 0.000 1.007 174 L CA -0.391 54.506 54.840 0.095 0.000 0.818 174 L CB 1.395 43.457 42.059 0.005 0.000 1.284 174 L HN 0.699 nan 8.230 nan 0.000 0.424 175 F N 1.208 121.177 119.950 0.031 0.000 2.563 175 F HA -0.007 4.520 4.527 -0.000 0.000 0.363 175 F C 1.143 176.892 175.800 -0.084 0.000 1.123 175 F CA 0.172 58.051 58.000 -0.201 0.000 1.307 175 F CB 0.414 39.028 39.000 -0.644 0.000 1.115 175 F HN 0.501 nan 8.300 nan 0.000 0.592 176 Y N 4.264 123.976 120.300 -0.981 0.000 2.097 176 Y HA -0.044 4.506 4.550 -0.000 0.000 0.282 176 Y C 1.381 176.980 175.900 -0.502 0.000 1.152 176 Y CA 1.612 59.316 58.100 -0.660 0.000 1.136 176 Y CB -0.594 37.474 38.460 -0.654 0.000 0.975 176 Y HN 0.602 nan 8.280 nan 0.000 0.498 177 A N 1.299 123.802 122.820 -0.527 0.000 2.450 177 A HA 0.286 4.606 4.320 -0.000 0.000 0.255 177 A C -2.382 175.255 177.584 0.088 0.000 1.096 177 A CA -1.300 50.697 52.037 -0.066 0.000 0.778 177 A CB -0.513 18.612 19.000 0.209 0.000 1.031 177 A HN 0.205 nan 8.150 nan 0.000 0.494 178 P HA 0.246 nan 4.420 nan 0.000 0.269 178 P C -0.814 176.765 177.300 0.465 0.000 1.217 178 P CA -0.027 63.215 63.100 0.237 0.000 0.783 178 P CB 0.595 32.392 31.700 0.162 0.000 0.898 179 V N 1.822 122.006 119.914 0.450 0.000 2.487 179 V HA 0.197 4.317 4.120 -0.000 0.000 0.298 179 V C -0.096 176.052 176.094 0.088 0.000 1.028 179 V CA -0.495 62.013 62.300 0.347 0.000 0.860 179 V CB 1.240 33.230 31.823 0.279 0.000 0.991 179 V HN 0.564 nan 8.190 nan 0.000 0.427 180 H N 3.574 122.356 119.070 -0.480 0.000 3.067 180 H HA 0.262 4.818 4.556 -0.000 0.000 0.265 180 H C 0.705 175.780 175.328 -0.422 0.000 1.234 180 H CA -0.363 55.014 56.048 -1.117 0.000 1.452 180 H CB 0.936 29.902 29.762 -1.326 0.000 1.527 180 H HN 0.667 nan 8.280 nan 0.000 0.486 181 I N 6.031 126.534 120.570 -0.111 0.000 2.703 181 I HA 0.024 4.194 4.170 -0.000 0.000 0.259 181 I C -0.159 176.089 176.117 0.217 0.000 1.151 181 I CA 0.277 61.651 61.300 0.123 0.000 1.470 181 I CB 0.253 38.379 38.000 0.209 0.000 1.112 181 I HN 0.545 nan 8.210 nan 0.000 0.437 182 W N -0.160 121.106 121.300 -0.057 0.000 3.074 182 W HA 0.633 5.293 4.660 -0.000 0.000 0.332 182 W C -1.187 175.220 176.519 -0.186 0.000 1.253 182 W CA -0.838 56.458 57.345 -0.082 0.000 1.180 182 W CB 0.666 30.142 29.460 0.027 0.000 1.445 182 W HN -0.173 nan 8.180 nan 0.000 0.573 183 E N 0.300 120.515 120.200 0.024 0.000 2.356 183 E HA 0.302 4.652 4.350 -0.000 0.000 0.275 183 E C 0.813 177.589 176.600 0.292 0.000 0.904 183 E CA -0.188 56.154 56.400 -0.096 0.000 0.757 183 E CB 2.538 32.094 29.700 -0.240 0.000 1.232 183 E HN 0.403 nan 8.360 nan 0.000 0.442 184 S N 1.175 117.051 115.700 0.293 0.000 2.383 184 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 184 S C 1.706 176.413 174.600 0.177 0.000 1.030 184 S CA 1.496 59.892 58.200 0.327 0.000 1.002 184 S CB -0.357 63.002 63.200 0.265 0.000 0.829 184 S HN 0.465 nan 8.310 nan 0.000 0.467 185 S N 1.337 117.106 115.700 0.114 0.000 2.671 185 S HA 0.571 5.041 4.470 -0.000 0.000 0.220 185 S C 0.454 175.083 174.600 0.047 0.000 0.951 185 S CA -0.236 58.007 58.200 0.071 0.000 0.932 185 S CB -0.538 62.697 63.200 0.058 0.000 0.777 185 S HN 0.704 nan 8.310 nan 0.000 0.508 186 A N 0.481 123.334 122.820 0.056 0.000 2.328 186 A HA 0.659 4.979 4.320 -0.000 0.000 0.284 186 A C 0.961 178.567 177.584 0.036 0.000 1.160 186 A CA -0.594 51.460 52.037 0.028 0.000 0.818 186 A CB 0.929 19.944 19.000 0.025 0.000 1.087 186 A HN 0.301 nan 8.150 nan 0.000 0.504 187 V N 2.608 122.530 119.914 0.014 0.000 2.685 187 V HA 0.024 4.144 4.120 -0.000 0.000 0.244 187 V C 0.335 176.424 176.094 -0.008 0.000 1.054 187 V CA 1.204 63.507 62.300 0.004 0.000 1.076 187 V CB 0.425 32.247 31.823 -0.002 0.000 0.725 187 V HN 0.605 nan 8.190 nan 0.000 0.467 188 V N 0.182 120.089 119.914 -0.012 0.000 2.588 188 V HA 0.847 4.966 4.120 -0.000 0.000 0.304 188 V C -0.359 175.735 176.094 0.000 0.000 1.042 188 V CA -0.500 61.786 62.300 -0.023 0.000 0.877 188 V CB 1.375 33.169 31.823 -0.048 0.000 0.996 188 V HN 0.217 nan 8.190 nan 0.000 0.425 189 A N 3.557 126.395 122.820 0.030 0.000 2.365 189 A HA 1.023 5.343 4.320 -0.000 0.000 0.318 189 A C -0.231 177.397 177.584 0.074 0.000 1.091 189 A CA -0.192 51.899 52.037 0.090 0.000 0.763 189 A CB 1.882 21.001 19.000 0.198 0.000 1.248 189 A HN 1.462 nan 8.150 nan 0.000 0.442 190 S N 0.510 116.265 115.700 0.092 0.000 2.552 190 S HA 0.847 5.316 4.470 -0.000 0.000 0.272 190 S C -0.915 173.739 174.600 0.089 0.000 1.150 190 S CA -0.598 57.604 58.200 0.003 0.000 0.849 190 S CB 0.912 64.037 63.200 -0.125 0.000 1.113 190 S HN 1.924 nan 8.310 nan 0.000 0.458 191 F N -0.604 119.392 119.950 0.076 0.000 2.662 191 F HA 0.904 5.431 4.527 -0.000 0.000 0.312 191 F C -1.622 174.127 175.800 -0.084 0.000 1.113 191 F CA -0.744 57.197 58.000 -0.097 0.000 0.951 191 F CB 1.316 40.325 39.000 0.013 0.000 1.344 191 F HN 0.835 nan 8.300 nan 0.000 0.462 192 D N 0.993 121.412 120.400 0.031 0.000 2.736 192 D HA 0.625 5.265 4.640 -0.000 0.000 0.223 192 D C -1.862 174.434 176.300 -0.007 0.000 1.231 192 D CA -0.614 53.418 54.000 0.054 0.000 0.818 192 D CB 2.130 42.897 40.800 -0.054 0.000 1.587 192 D HN 1.068 nan 8.370 nan 0.000 0.463 193 A N 0.889 123.727 122.820 0.030 0.000 2.454 193 A HA 0.785 5.105 4.320 -0.000 0.000 0.302 193 A C -0.895 176.719 177.584 0.050 0.000 1.079 193 A CA -0.571 51.464 52.037 -0.003 0.000 0.731 193 A CB 2.183 20.956 19.000 -0.379 0.000 1.299 193 A HN 0.487 nan 8.150 nan 0.000 0.413 194 T N 1.452 116.105 114.554 0.165 0.000 2.952 194 T HA 0.668 5.018 4.350 -0.000 0.000 0.305 194 T C -1.142 173.775 174.700 0.361 0.000 1.064 194 T CA -0.160 61.986 62.100 0.076 0.000 1.008 194 T CB 0.821 69.710 68.868 0.036 0.000 1.078 194 T HN 1.009 nan 8.240 nan 0.000 0.459 195 F N -0.219 119.812 119.950 0.136 0.000 2.601 195 F HA 0.824 5.351 4.527 -0.000 0.000 0.309 195 F C -0.207 175.705 175.800 0.186 0.000 1.089 195 F CA -1.078 57.073 58.000 0.252 0.000 0.940 195 F CB 1.311 40.432 39.000 0.202 0.000 1.273 195 F HN 0.526 nan 8.300 nan 0.000 0.450 196 T N 1.059 115.807 114.554 0.323 0.000 2.855 196 T HA 0.809 5.159 4.350 -0.000 0.000 0.281 196 T C -0.981 173.922 174.700 0.338 0.000 1.007 196 T CA -0.545 61.641 62.100 0.143 0.000 1.009 196 T CB 1.323 70.210 68.868 0.031 0.000 0.983 196 T HN 0.888 nan 8.240 nan 0.000 0.455 197 F N 1.431 121.494 119.950 0.188 0.000 2.603 197 F HA 0.863 5.390 4.527 -0.000 0.000 0.317 197 F C -1.725 174.196 175.800 0.202 0.000 1.066 197 F CA -1.859 56.289 58.000 0.247 0.000 0.941 197 F CB 1.507 40.715 39.000 0.348 0.000 1.291 197 F HN 0.582 nan 8.300 nan 0.000 0.472 198 L N 3.562 124.955 121.223 0.282 0.000 2.415 198 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 198 L C -1.436 175.620 176.870 0.310 0.000 0.984 198 L CA -1.086 53.875 54.840 0.201 0.000 0.853 198 L CB 1.125 43.261 42.059 0.129 0.000 1.215 198 L HN 0.692 nan 8.230 nan 0.000 0.419 199 I N 4.870 125.681 120.570 0.401 0.000 2.312 199 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 199 I C -0.047 176.186 176.117 0.193 0.000 1.008 199 I CA -0.360 61.135 61.300 0.325 0.000 1.226 199 I CB 1.014 39.266 38.000 0.419 0.000 1.371 199 I HN 0.518 nan 8.210 nan 0.000 0.468 200 K N 4.416 124.896 120.400 0.134 0.000 2.426 200 K HA 0.586 4.906 4.320 -0.000 0.000 0.254 200 K C -1.160 175.482 176.600 0.070 0.000 0.936 200 K CA -0.408 55.928 56.287 0.082 0.000 0.801 200 K CB 1.986 34.528 32.500 0.070 0.000 1.139 200 K HN 0.543 nan 8.250 nan 0.000 0.424 201 S N 3.614 119.343 115.700 0.049 0.000 2.547 201 S HA 0.474 4.944 4.470 -0.000 0.000 0.281 201 S C -2.180 172.445 174.600 0.041 0.000 1.118 201 S CA -1.417 56.816 58.200 0.054 0.000 0.947 201 S CB 1.380 64.617 63.200 0.061 0.000 1.053 201 S HN 0.556 nan 8.310 nan 0.000 0.482 202 P HA 0.211 nan 4.420 nan 0.000 0.240 202 P C -0.296 177.041 177.300 0.062 0.000 1.190 202 P CA 0.129 63.255 63.100 0.044 0.000 0.781 202 P CB -0.033 31.691 31.700 0.040 0.000 0.931 203 D N 0.302 120.761 120.400 0.098 0.000 2.371 203 D HA 0.016 4.656 4.640 -0.000 0.000 0.242 203 D C 1.632 178.013 176.300 0.136 0.000 1.218 203 D CA 0.215 54.318 54.000 0.171 0.000 0.945 203 D CB 0.673 41.664 40.800 0.320 0.000 1.137 203 D HN -0.006 nan 8.370 nan 0.000 0.464 204 S N -0.342 115.477 115.700 0.197 0.000 2.423 204 S HA -0.143 4.326 4.470 -0.000 0.000 0.231 204 S C 0.724 175.347 174.600 0.037 0.000 1.014 204 S CA 0.920 59.190 58.200 0.117 0.000 0.965 204 S CB -0.054 63.249 63.200 0.171 0.000 0.785 204 S HN 0.566 nan 8.310 nan 0.000 0.495 205 H N 1.396 120.392 119.070 -0.125 0.000 2.947 205 H HA 0.435 4.991 4.556 -0.000 0.000 0.354 205 H C -3.194 172.070 175.328 -0.108 0.000 1.085 205 H CA -1.770 54.151 56.048 -0.211 0.000 1.253 205 H CB 2.285 31.813 29.762 -0.390 0.000 1.757 205 H HN 0.076 nan 8.280 nan 0.000 0.523 206 P HA 0.361 nan 4.420 nan 0.000 0.272 206 P C -1.155 176.320 177.300 0.292 0.000 1.230 206 P CA -0.239 62.940 63.100 0.131 0.000 0.788 206 P CB 1.246 32.972 31.700 0.044 0.000 0.949 207 A N 1.071 124.023 122.820 0.219 0.000 2.605 207 A HA 0.474 4.794 4.320 -0.000 0.000 0.294 207 A C -0.596 177.064 177.584 0.126 0.000 1.062 207 A CA -0.393 51.761 52.037 0.195 0.000 0.682 207 A CB 0.647 19.681 19.000 0.058 0.000 1.278 207 A HN 0.388 nan 8.150 nan 0.000 0.410 208 D N -0.463 120.002 120.400 0.108 0.000 2.479 208 D HA 0.455 5.095 4.640 -0.000 0.000 0.216 208 D C 0.634 177.024 176.300 0.150 0.000 1.110 208 D CA 1.405 55.490 54.000 0.141 0.000 0.841 208 D CB 1.085 41.940 40.800 0.092 0.000 1.040 208 D HN 1.355 nan 8.370 nan 0.000 0.505 209 G N 0.034 108.909 108.800 0.124 0.000 2.359 209 G HA2 0.120 4.080 3.960 -0.000 0.000 0.303 209 G HA3 0.120 4.080 3.960 -0.000 0.000 0.303 209 G C -1.670 173.255 174.900 0.041 0.000 1.293 209 G CA -1.016 44.155 45.100 0.117 0.000 0.964 209 G HN 0.027 nan 8.290 nan 0.000 0.531 210 I N 0.318 120.885 120.570 -0.005 0.000 2.608 210 I HA 0.722 4.892 4.170 -0.000 0.000 0.295 210 I C 0.355 176.429 176.117 -0.072 0.000 1.049 210 I CA -0.991 60.255 61.300 -0.090 0.000 1.063 210 I CB 2.207 40.123 38.000 -0.140 0.000 1.248 210 I HN 1.061 nan 8.210 nan 0.000 0.424 211 A N 4.673 127.435 122.820 -0.097 0.000 2.386 211 A HA 0.695 5.015 4.320 -0.000 0.000 0.311 211 A C -1.250 176.311 177.584 -0.037 0.000 1.068 211 A CA -0.426 51.611 52.037 0.000 0.000 0.743 211 A CB 1.215 20.238 19.000 0.038 0.000 1.258 211 A HN 0.582 nan 8.150 nan 0.000 0.429 212 F N 3.443 123.375 119.950 -0.030 0.000 2.410 212 F HA 0.665 5.192 4.527 -0.000 0.000 0.348 212 F C -0.685 175.176 175.800 0.101 0.000 1.106 212 F CA -0.954 57.017 58.000 -0.047 0.000 1.163 212 F CB 0.433 39.535 39.000 0.169 0.000 1.129 212 F HN 0.540 nan 8.300 nan 0.000 0.516 213 F N 5.260 124.664 119.950 -0.910 0.000 2.613 213 F HA 0.792 5.319 4.527 -0.000 0.000 0.314 213 F C -1.915 173.395 175.800 -0.817 0.000 1.075 213 F CA -1.753 55.831 58.000 -0.693 0.000 0.945 213 F CB 1.056 39.818 39.000 -0.398 0.000 1.310 213 F HN 0.253 nan 8.300 nan 0.000 0.467 214 I N 2.694 123.046 120.570 -0.362 0.000 2.436 214 I HA 0.600 4.770 4.170 -0.000 0.000 0.289 214 I C -0.623 175.518 176.117 0.041 0.000 1.010 214 I CA -0.546 60.591 61.300 -0.272 0.000 1.098 214 I CB 2.087 39.960 38.000 -0.211 0.000 1.266 214 I HN 0.880 nan 8.210 nan 0.000 0.434 215 S N 4.408 120.158 115.700 0.083 0.000 2.661 215 S HA 0.484 4.954 4.470 -0.000 0.000 0.285 215 S C -0.694 173.955 174.600 0.083 0.000 1.138 215 S CA -1.133 57.142 58.200 0.126 0.000 0.855 215 S CB 1.558 64.885 63.200 0.211 0.000 1.136 215 S HN 0.682 nan 8.310 nan 0.000 0.484 216 N N 0.746 119.490 118.700 0.074 0.000 2.237 216 N HA -0.083 4.657 4.740 -0.000 0.000 0.245 216 N C 1.066 176.605 175.510 0.047 0.000 1.239 216 N CA 0.016 53.106 53.050 0.066 0.000 0.842 216 N CB 0.170 38.688 38.487 0.050 0.000 1.089 216 N HN 0.719 nan 8.380 nan 0.000 0.454 217 I N 0.148 120.744 120.570 0.042 0.000 2.248 217 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 217 I C 1.477 177.577 176.117 -0.028 0.000 1.107 217 I CA 1.831 63.135 61.300 0.008 0.000 1.373 217 I CB -0.348 37.649 38.000 -0.006 0.000 1.055 217 I HN 0.654 nan 8.210 nan 0.000 0.418 218 D N -0.240 120.144 120.400 -0.026 0.000 2.342 218 D HA -0.001 4.639 4.640 -0.000 0.000 0.221 218 D C 0.816 177.094 176.300 -0.036 0.000 1.101 218 D CA -0.050 53.923 54.000 -0.044 0.000 0.837 218 D CB -0.236 40.537 40.800 -0.045 0.000 0.938 218 D HN 0.059 nan 8.370 nan 0.000 0.508 219 S N 0.656 116.344 115.700 -0.020 0.000 2.642 219 S HA 0.144 4.614 4.470 -0.000 0.000 0.308 219 S C 0.256 174.826 174.600 -0.050 0.000 1.255 219 S CA 0.012 58.192 58.200 -0.034 0.000 1.057 219 S CB 0.043 63.244 63.200 0.001 0.000 0.785 219 S HN 0.456 nan 8.310 nan 0.000 0.500 220 S N 4.731 120.381 115.700 -0.083 0.000 2.632 220 S HA 0.583 5.053 4.470 -0.000 0.000 0.289 220 S C -0.264 174.255 174.600 -0.135 0.000 1.115 220 S CA -1.125 57.022 58.200 -0.089 0.000 0.889 220 S CB 0.707 63.865 63.200 -0.070 0.000 1.116 220 S HN 0.710 nan 8.310 nan 0.000 0.486 221 I N 2.423 122.913 120.570 -0.135 0.000 2.742 221 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 221 I C -2.117 173.918 176.117 -0.136 0.000 1.186 221 I CA -1.226 59.975 61.300 -0.165 0.000 1.417 221 I CB -0.151 37.772 38.000 -0.129 0.000 1.377 221 I HN 0.442 nan 8.210 nan 0.000 0.556 222 P HA 0.002 nan 4.420 nan 0.000 0.269 222 P C -0.257 176.999 177.300 -0.072 0.000 1.209 222 P CA -0.177 62.864 63.100 -0.099 0.000 0.776 222 P CB 0.561 32.204 31.700 -0.095 0.000 0.876 223 S N 1.846 117.516 115.700 -0.051 0.000 2.525 223 S HA 0.337 4.807 4.470 -0.000 0.000 0.285 223 S C 1.263 175.844 174.600 -0.032 0.000 1.283 223 S CA 0.917 59.094 58.200 -0.039 0.000 1.072 223 S CB -1.254 61.928 63.200 -0.030 0.000 0.867 223 S HN 0.881 nan 8.310 nan 0.000 0.492 224 G N 3.299 112.080 108.800 -0.032 0.000 2.198 224 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 224 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 224 G C 0.362 175.248 174.900 -0.023 0.000 1.042 224 G CA 0.477 45.562 45.100 -0.025 0.000 0.791 224 G HN 1.442 nan 8.290 nan 0.000 0.502 225 S N -0.666 115.012 115.700 -0.037 0.000 2.552 225 S HA 0.484 4.953 4.470 -0.000 0.000 0.246 225 S C 1.070 175.646 174.600 -0.040 0.000 1.019 225 S CA 0.718 58.896 58.200 -0.036 0.000 1.045 225 S CB 0.148 63.305 63.200 -0.072 0.000 0.784 225 S HN 1.369 nan 8.310 nan 0.000 0.453 226 T N -1.911 112.623 114.554 -0.033 0.000 2.729 226 T HA 0.669 5.019 4.350 -0.000 0.000 0.298 226 T C 1.382 176.073 174.700 -0.015 0.000 1.013 226 T CA 0.081 62.163 62.100 -0.031 0.000 0.957 226 T CB 0.029 68.877 68.868 -0.033 0.000 1.130 226 T HN 1.220 nan 8.240 nan 0.000 0.526 227 G N 1.888 110.679 108.800 -0.015 0.000 2.622 227 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.307 227 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.307 227 G C 0.812 175.727 174.900 0.025 0.000 1.226 227 G CA 0.937 46.031 45.100 -0.010 0.000 0.997 227 G HN 1.209 nan 8.290 nan 0.000 0.551 228 R N 0.669 121.196 120.500 0.044 0.000 2.280 228 R HA 0.361 4.701 4.340 -0.000 0.000 0.207 228 R C 2.314 178.671 176.300 0.094 0.000 1.043 228 R CA 1.576 57.730 56.100 0.090 0.000 1.006 228 R CB -0.316 30.046 30.300 0.104 0.000 0.885 228 R HN 0.455 nan 8.270 nan 0.000 0.467 229 L N 0.617 121.884 121.223 0.074 0.000 2.567 229 L HA 0.261 4.601 4.340 -0.000 0.000 0.225 229 L C 0.475 177.394 176.870 0.083 0.000 1.119 229 L CA -0.010 54.896 54.840 0.111 0.000 0.871 229 L CB -0.094 42.017 42.059 0.087 0.000 1.036 229 L HN 0.207 nan 8.230 nan 0.000 0.459 230 L N 0.356 121.597 121.223 0.029 0.000 4.429 230 L HA -0.290 4.050 4.340 -0.000 0.000 0.422 230 L C 1.131 177.930 176.870 -0.118 0.000 1.149 230 L CA 0.337 55.168 54.840 -0.014 0.000 0.972 230 L CB -2.282 39.797 42.059 0.034 0.000 2.059 230 L HN 0.538 nan 8.230 nan 0.000 0.870 231 G N -1.008 107.709 108.800 -0.137 0.000 2.148 231 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.254 231 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.254 231 G C 0.589 175.257 174.900 -0.387 0.000 0.981 231 G CA 0.554 45.522 45.100 -0.221 0.000 0.670 231 G HN 0.415 nan 8.290 nan 0.000 0.528 232 L N -2.276 118.686 121.223 -0.434 0.000 2.547 232 L HA 0.503 4.843 4.340 -0.000 0.000 0.218 232 L C 0.594 176.905 176.870 -0.931 0.000 1.048 232 L CA 0.220 54.552 54.840 -0.847 0.000 0.859 232 L CB 0.244 41.659 42.059 -1.074 0.000 1.128 232 L HN 0.120 nan 8.230 nan 0.000 0.483 233 F N -0.265 119.603 119.950 -0.136 0.000 2.563 233 F HA 0.402 4.929 4.527 -0.000 0.000 0.316 233 F C -1.717 174.039 175.800 -0.074 0.000 1.076 233 F CA -2.107 55.838 58.000 -0.092 0.000 0.921 233 F CB 0.833 39.795 39.000 -0.064 0.000 1.209 233 F HN -0.303 nan 8.300 nan 0.000 0.462 234 P HA 0.015 nan 4.420 nan 0.000 0.225 234 P C -0.764 176.569 177.300 0.056 0.000 1.156 234 P CA 1.134 64.265 63.100 0.051 0.000 0.787 234 P CB 0.204 31.925 31.700 0.034 0.000 0.802 235 D N -2.503 117.947 120.400 0.084 0.000 2.768 235 D HA 0.433 5.073 4.640 -0.000 0.000 0.327 235 D C -0.399 175.912 176.300 0.018 0.000 1.302 235 D CA -0.857 53.168 54.000 0.041 0.000 0.897 235 D CB -0.173 40.638 40.800 0.017 0.000 1.420 235 D HN -0.182 nan 8.370 nan 0.000 0.494 236 A N -0.425 122.384 122.820 -0.018 0.000 2.423 236 A HA 0.251 4.571 4.320 -0.000 0.000 0.246 236 A C 0.241 177.770 177.584 -0.091 0.000 1.278 236 A CA -0.350 51.652 52.037 -0.058 0.000 0.903 236 A CB -0.934 18.048 19.000 -0.030 0.000 0.997 236 A HN 0.389 nan 8.150 nan 0.000 0.510 237 N N 0.000 118.651 118.700 -0.082 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 237 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667