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 2uu8_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 D N 0.921 121.311 120.400 -0.016 0.000 2.361 2 D HA 0.486 5.126 4.640 0.001 0.000 0.239 2 D C -0.049 176.255 176.300 0.007 0.000 1.200 2 D CA 0.768 54.756 54.000 -0.019 0.000 0.915 2 D CB 0.598 41.360 40.800 -0.064 0.000 1.170 2 D HN 0.417 nan 8.370 nan 0.000 0.444 3 T N 1.430 115.994 114.554 0.016 0.000 2.770 3 T HA 0.465 4.816 4.350 0.001 0.000 0.283 3 T C -0.090 174.633 174.700 0.037 0.000 0.988 3 T CA -0.620 61.504 62.100 0.041 0.000 0.957 3 T CB 0.683 69.577 68.868 0.045 0.000 0.930 3 T HN 0.100 nan 8.240 nan 0.000 0.443 4 I N 3.602 124.210 120.570 0.064 0.000 2.498 4 I HA 0.472 4.643 4.170 0.001 0.000 0.290 4 I C -0.404 175.789 176.117 0.127 0.000 1.032 4 I CA -0.988 60.334 61.300 0.038 0.000 1.073 4 I CB 1.940 39.837 38.000 -0.172 0.000 1.251 4 I HN 0.329 nan 8.210 nan 0.000 0.426 5 V N 5.081 125.058 119.914 0.105 0.000 2.495 5 V HA 0.886 5.007 4.120 0.001 0.000 0.298 5 V C 0.075 176.248 176.094 0.132 0.000 1.031 5 V CA -0.430 61.950 62.300 0.133 0.000 0.871 5 V CB 1.725 33.613 31.823 0.108 0.000 0.988 5 V HN 0.928 nan 8.190 nan 0.000 0.432 6 A N 4.083 127.011 122.820 0.179 0.000 2.587 6 A HA 0.886 5.207 4.320 0.001 0.000 0.293 6 A C -1.389 176.327 177.584 0.220 0.000 1.087 6 A CA -0.571 51.572 52.037 0.178 0.000 0.692 6 A CB 2.156 21.237 19.000 0.135 0.000 1.291 6 A HN 0.589 nan 8.150 nan 0.000 0.407 7 V N 2.314 122.387 119.914 0.265 0.000 2.347 7 V HA 0.379 4.500 4.120 0.001 0.000 0.280 7 V C -0.052 176.135 176.094 0.155 0.000 1.021 7 V CA -0.351 62.086 62.300 0.228 0.000 0.847 7 V CB 1.040 33.038 31.823 0.291 0.000 0.990 7 V HN 0.968 nan 8.190 nan 0.000 0.444 8 E N 5.226 125.479 120.200 0.087 0.000 2.216 8 E HA 0.582 4.933 4.350 0.001 0.000 0.279 8 E C -1.239 175.301 176.600 -0.101 0.000 0.997 8 E CA -0.933 55.480 56.400 0.021 0.000 0.817 8 E CB 1.767 31.500 29.700 0.054 0.000 1.096 8 E HN 0.342 nan 8.360 nan 0.000 0.393 9 L N 3.419 124.530 121.223 -0.187 0.000 2.321 9 L HA 0.226 4.567 4.340 0.001 0.000 0.272 9 L C -0.755 176.075 176.870 -0.066 0.000 1.050 9 L CA -0.237 54.349 54.840 -0.423 0.000 0.893 9 L CB 0.609 42.223 42.059 -0.741 0.000 1.272 9 L HN 0.617 nan 8.230 nan 0.000 0.435 10 D N 0.824 121.184 120.400 -0.067 0.000 2.396 10 D HA 0.141 4.782 4.640 0.001 0.000 0.225 10 D C 1.209 177.540 176.300 0.052 0.000 1.121 10 D CA -0.018 53.918 54.000 -0.107 0.000 0.853 10 D CB 1.336 41.847 40.800 -0.482 0.000 1.043 10 D HN 0.561 nan 8.370 nan 0.000 0.500 11 T N 1.091 115.753 114.554 0.181 0.000 3.081 11 T HA 0.022 4.373 4.350 0.001 0.000 0.255 11 T C 0.502 175.289 174.700 0.144 0.000 1.113 11 T CA 0.229 62.430 62.100 0.169 0.000 1.082 11 T CB -0.120 68.850 68.868 0.170 0.000 0.939 11 T HN 0.341 nan 8.240 nan 0.000 0.506 12 Y N 2.875 123.201 120.300 0.043 0.000 2.346 12 Y HA 0.485 5.036 4.550 0.001 0.000 0.332 12 Y C -2.930 173.007 175.900 0.061 0.000 0.985 12 Y CA -3.039 55.070 58.100 0.015 0.000 1.112 12 Y CB 2.241 40.680 38.460 -0.035 0.000 1.170 12 Y HN -0.088 nan 8.280 nan 0.000 0.447 13 P HA 0.203 nan 4.420 nan 0.000 0.286 13 P C -1.470 175.848 177.300 0.029 0.000 1.321 13 P CA -0.137 62.932 63.100 -0.052 0.000 0.790 13 P CB 0.465 32.055 31.700 -0.182 0.000 0.897 14 N N 1.609 120.394 118.700 0.141 0.000 2.817 14 N HA 0.101 4.841 4.740 0.001 0.000 0.234 14 N C 1.460 176.982 175.510 0.021 0.000 1.066 14 N CA -0.315 52.810 53.050 0.125 0.000 0.926 14 N CB 0.477 39.047 38.487 0.139 0.000 1.176 14 N HN 0.353 nan 8.380 nan 0.000 0.506 15 T N -2.291 112.252 114.554 -0.017 0.000 2.915 15 T HA -0.198 4.152 4.350 0.001 0.000 0.269 15 T C 1.284 175.956 174.700 -0.047 0.000 1.071 15 T CA 1.032 63.096 62.100 -0.061 0.000 1.132 15 T CB -0.141 68.682 68.868 -0.076 0.000 0.878 15 T HN 0.419 nan 8.240 nan 0.000 0.479 16 D N 2.276 122.663 120.400 -0.021 0.000 2.363 16 D HA -0.020 4.621 4.640 0.001 0.000 0.226 16 D C 1.378 177.661 176.300 -0.028 0.000 1.020 16 D CA 0.105 54.091 54.000 -0.023 0.000 0.892 16 D CB -0.664 40.130 40.800 -0.010 0.000 0.900 16 D HN 0.786 nan 8.370 nan 0.000 0.531 17 I N -5.168 115.384 120.570 -0.029 0.000 3.762 17 I HA 0.630 4.801 4.170 0.001 0.000 0.333 17 I C 1.126 177.206 176.117 -0.061 0.000 1.566 17 I CA -0.314 60.961 61.300 -0.041 0.000 1.129 17 I CB 0.600 38.583 38.000 -0.028 0.000 1.218 17 I HN -0.022 nan 8.210 nan 0.000 0.456 18 G N 0.442 109.197 108.800 -0.075 0.000 2.176 18 G HA2 -0.244 3.716 3.960 0.001 0.000 0.253 18 G HA3 -0.244 3.716 3.960 0.001 0.000 0.253 18 G C -0.179 174.625 174.900 -0.161 0.000 0.979 18 G CA 0.121 45.158 45.100 -0.105 0.000 0.641 18 G HN 0.497 nan 8.290 nan 0.000 0.530 19 D N 2.216 122.519 120.400 -0.161 0.000 2.443 19 D HA 0.367 5.007 4.640 0.001 0.000 0.239 19 D C -1.171 174.886 176.300 -0.404 0.000 1.136 19 D CA -0.509 53.298 54.000 -0.322 0.000 0.879 19 D CB 1.016 41.736 40.800 -0.134 0.000 1.195 19 D HN 0.283 nan 8.370 nan 0.000 0.443 20 P HA 0.048 nan 4.420 nan 0.000 0.273 20 P C -0.236 176.646 177.300 -0.697 0.000 1.250 20 P CA -0.403 62.264 63.100 -0.722 0.000 0.793 20 P CB 0.544 31.603 31.700 -1.068 0.000 1.011 21 S N 0.102 115.408 115.700 -0.656 0.000 2.871 21 S HA 0.188 4.658 4.470 0.001 0.000 0.254 21 S C -0.321 174.173 174.600 -0.177 0.000 1.088 21 S CA -0.044 57.963 58.200 -0.321 0.000 1.166 21 S CB -1.556 61.561 63.200 -0.138 0.000 0.826 21 S HN 0.448 nan 8.310 nan 0.000 0.471 22 Y N -3.276 117.036 120.300 0.020 0.000 2.641 22 Y HA 0.574 5.125 4.550 0.001 0.000 0.333 22 Y C -3.564 172.453 175.900 0.195 0.000 1.174 22 Y CA -3.514 54.618 58.100 0.053 0.000 1.057 22 Y CB -0.282 38.208 38.460 0.050 0.000 1.322 22 Y HN -0.199 nan 8.280 nan 0.000 0.457 23 P HA 0.141 nan 4.420 nan 0.000 0.266 23 P C -0.827 176.819 177.300 0.576 0.000 1.193 23 P CA 0.849 64.135 63.100 0.310 0.000 0.770 23 P CB 0.215 31.931 31.700 0.027 0.000 0.836 24 H N 0.948 120.332 119.070 0.524 0.000 3.037 24 H HA 0.516 5.073 4.556 0.001 0.000 0.355 24 H C -0.794 174.740 175.328 0.344 0.000 1.263 24 H CA -1.177 55.154 56.048 0.471 0.000 1.129 24 H CB 0.679 30.639 29.762 0.331 0.000 1.861 24 H HN 0.316 nan 8.280 nan 0.000 0.546 25 I N -0.378 120.338 120.570 0.242 0.000 2.437 25 I HA 0.856 5.026 4.170 0.001 0.000 0.298 25 I C -0.150 176.056 176.117 0.149 0.000 0.984 25 I CA -0.702 60.603 61.300 0.009 0.000 1.214 25 I CB 1.940 39.855 38.000 -0.143 0.000 1.365 25 I HN 0.749 nan 8.210 nan 0.000 0.469 26 G N 6.062 114.929 108.800 0.111 0.000 2.690 26 G HA2 0.623 4.584 3.960 0.001 0.000 0.293 26 G HA3 0.623 4.584 3.960 0.001 0.000 0.293 26 G C -1.208 173.752 174.900 0.101 0.000 1.399 26 G CA -0.673 44.511 45.100 0.139 0.000 0.890 26 G HN 0.471 nan 8.290 nan 0.000 0.485 27 I N 1.635 122.247 120.570 0.070 0.000 2.339 27 I HA 0.351 4.522 4.170 0.001 0.000 0.290 27 I C -1.076 175.044 176.117 0.006 0.000 0.994 27 I CA -0.956 60.387 61.300 0.071 0.000 1.191 27 I CB 1.393 39.448 38.000 0.092 0.000 1.343 27 I HN 0.262 nan 8.210 nan 0.000 0.458 28 D N 7.151 127.596 120.400 0.074 0.000 2.425 28 D HA 0.420 5.061 4.640 0.001 0.000 0.240 28 D C -0.152 176.213 176.300 0.108 0.000 1.080 28 D CA -0.190 53.849 54.000 0.066 0.000 0.836 28 D CB 2.257 43.172 40.800 0.191 0.000 1.125 28 D HN 0.139 nan 8.370 nan 0.000 0.525 29 I N 2.632 123.221 120.570 0.031 0.000 2.428 29 I HA 0.147 4.317 4.170 0.001 0.000 0.279 29 I C 0.729 176.883 176.117 0.061 0.000 1.040 29 I CA -0.496 60.854 61.300 0.085 0.000 1.171 29 I CB 0.552 38.614 38.000 0.103 0.000 1.312 29 I HN 0.456 nan 8.210 nan 0.000 0.470 30 K N 1.588 122.078 120.400 0.150 0.000 3.349 30 K HA -0.192 4.129 4.320 0.001 0.000 0.310 30 K C 0.258 176.841 176.600 -0.028 0.000 1.267 30 K CA 1.026 57.406 56.287 0.155 0.000 0.920 30 K CB -0.940 31.612 32.500 0.087 0.000 1.240 30 K HN 0.611 nan 8.250 nan 0.000 0.453 31 S N -0.870 114.612 115.700 -0.363 0.000 2.537 31 S HA 0.320 4.791 4.470 0.001 0.000 0.271 31 S C 0.271 174.136 174.600 -1.225 0.000 1.148 31 S CA -0.364 57.362 58.200 -0.791 0.000 0.868 31 S CB 2.266 65.248 63.200 -0.362 0.000 1.115 31 S HN 0.071 nan 8.310 nan 0.000 0.461 32 V N 3.821 122.882 119.914 -1.421 0.000 2.913 32 V HA 0.141 4.262 4.120 0.001 0.000 0.260 32 V C 1.009 176.927 176.094 -0.292 0.000 1.098 32 V CA 1.394 63.282 62.300 -0.687 0.000 1.121 32 V CB -0.546 31.076 31.823 -0.335 0.000 0.714 32 V HN 0.723 nan 8.190 nan 0.000 0.487 33 R N 1.524 121.852 120.500 -0.287 0.000 2.429 33 R HA 0.229 4.569 4.340 0.001 0.000 0.302 33 R C 0.451 176.656 176.300 -0.159 0.000 1.268 33 R CA -0.076 55.921 56.100 -0.170 0.000 1.090 33 R CB 0.238 30.448 30.300 -0.150 0.000 1.102 33 R HN 0.345 nan 8.270 nan 0.000 0.522 34 S N 2.738 118.371 115.700 -0.110 0.000 2.558 34 S HA -0.022 4.449 4.470 0.001 0.000 0.291 34 S C 1.202 175.703 174.600 -0.164 0.000 1.306 34 S CA -0.236 57.902 58.200 -0.103 0.000 1.056 34 S CB 0.704 63.890 63.200 -0.023 0.000 0.836 34 S HN 0.440 nan 8.310 nan 0.000 0.504 35 K N 1.462 121.696 120.400 -0.277 0.000 2.217 35 K HA 0.109 4.430 4.320 0.001 0.000 0.202 35 K C 0.108 176.508 176.600 -0.333 0.000 1.051 35 K CA 1.140 57.157 56.287 -0.450 0.000 0.952 35 K CB 0.030 31.870 32.500 -1.100 0.000 0.736 35 K HN 0.427 nan 8.250 nan 0.000 0.453 36 K N 0.537 120.816 120.400 -0.202 0.000 2.542 36 K HA 0.233 4.553 4.320 0.001 0.000 0.259 36 K C -0.471 176.141 176.600 0.021 0.000 0.932 36 K CA -0.321 55.942 56.287 -0.039 0.000 0.820 36 K CB 2.351 34.884 32.500 0.055 0.000 1.345 36 K HN 0.128 nan 8.250 nan 0.000 0.432 37 T N -1.874 112.715 114.554 0.059 0.000 2.901 37 T HA 0.914 5.264 4.350 0.001 0.000 0.293 37 T C -0.895 173.902 174.700 0.162 0.000 1.084 37 T CA -0.907 61.267 62.100 0.123 0.000 1.008 37 T CB 2.278 71.195 68.868 0.083 0.000 1.170 37 T HN 0.581 nan 8.240 nan 0.000 0.509 38 A N 1.106 124.062 122.820 0.227 0.000 2.515 38 A HA 0.741 5.062 4.320 0.001 0.000 0.298 38 A C -0.429 177.356 177.584 0.336 0.000 1.059 38 A CA -1.056 51.118 52.037 0.228 0.000 0.698 38 A CB 1.508 20.601 19.000 0.154 0.000 1.289 38 A HN 1.085 nan 8.150 nan 0.000 0.404 39 K N 0.652 121.198 120.400 0.244 0.000 2.489 39 K HA 0.150 4.471 4.320 0.001 0.000 0.278 39 K C -1.130 175.633 176.600 0.272 0.000 1.000 39 K CA 0.340 56.697 56.287 0.117 0.000 1.012 39 K CB 0.363 32.617 32.500 -0.411 0.000 0.903 39 K HN 0.637 nan 8.250 nan 0.000 0.485 40 W N 5.687 127.058 121.300 0.117 0.000 2.554 40 W HA 0.311 4.972 4.660 0.001 0.000 0.324 40 W C -1.174 175.413 176.519 0.114 0.000 1.018 40 W CA -1.155 56.259 57.345 0.115 0.000 1.243 40 W CB 0.748 30.284 29.460 0.125 0.000 1.345 40 W HN 0.499 nan 8.180 nan 0.000 0.441 41 N N 7.393 126.103 118.700 0.018 0.000 3.050 41 N HA 0.056 4.796 4.740 0.001 0.000 0.289 41 N C 0.217 175.519 175.510 -0.346 0.000 1.209 41 N CA -0.046 52.919 53.050 -0.141 0.000 1.154 41 N CB 0.078 38.555 38.487 -0.015 0.000 1.444 41 N HN 0.593 nan 8.380 nan 0.000 0.529 42 M N -0.273 118.835 119.600 -0.819 0.000 2.245 42 M HA 0.117 4.598 4.480 0.001 0.000 0.344 42 M C -0.385 175.666 176.300 -0.415 0.000 1.170 42 M CA 0.488 55.237 55.300 -0.919 0.000 1.135 42 M CB 0.653 32.408 32.600 -1.409 0.000 1.574 42 M HN 0.050 nan 8.290 nan 0.000 0.452 43 Q N 2.827 122.392 119.800 -0.392 0.000 2.381 43 Q HA 0.292 4.633 4.340 0.001 0.000 0.263 43 Q C -0.973 174.876 176.000 -0.253 0.000 1.030 43 Q CA -0.776 54.743 55.803 -0.472 0.000 0.772 43 Q CB 1.237 29.441 28.738 -0.891 0.000 1.232 43 Q HN 0.745 nan 8.270 nan 0.000 0.476 44 N N 1.332 119.941 118.700 -0.150 0.000 2.434 44 N HA 0.004 4.745 4.740 0.001 0.000 0.268 44 N C 0.809 176.290 175.510 -0.048 0.000 1.256 44 N CA 1.826 54.843 53.050 -0.056 0.000 0.914 44 N CB 0.512 38.965 38.487 -0.056 0.000 1.088 44 N HN 0.911 nan 8.380 nan 0.000 0.478 45 G N 2.287 111.094 108.800 0.011 0.000 2.175 45 G HA2 -0.249 3.711 3.960 0.001 0.000 0.244 45 G HA3 -0.249 3.711 3.960 0.001 0.000 0.244 45 G C 0.150 175.054 174.900 0.007 0.000 0.982 45 G CA 0.373 45.482 45.100 0.015 0.000 0.641 45 G HN 0.721 nan 8.290 nan 0.000 0.527 46 K N 0.361 120.752 120.400 -0.014 0.000 2.156 46 K HA 0.667 4.988 4.320 0.001 0.000 0.254 46 K C 0.273 176.952 176.600 0.131 0.000 0.950 46 K CA -0.743 55.540 56.287 -0.006 0.000 0.849 46 K CB 1.757 34.135 32.500 -0.203 0.000 1.100 46 K HN -0.003 nan 8.250 nan 0.000 0.434 47 V N 2.932 122.902 119.914 0.094 0.000 2.455 47 V HA 0.329 4.450 4.120 0.001 0.000 0.273 47 V C 0.694 176.749 176.094 -0.064 0.000 1.045 47 V CA -0.106 62.186 62.300 -0.014 0.000 0.976 47 V CB 0.784 32.598 31.823 -0.014 0.000 0.993 47 V HN 0.919 nan 8.190 nan 0.000 0.475 48 G N 3.389 111.802 108.800 -0.646 0.000 2.644 48 G HA2 0.723 4.683 3.960 0.001 0.000 0.307 48 G HA3 0.723 4.683 3.960 0.001 0.000 0.307 48 G C -0.793 173.497 174.900 -1.017 0.000 1.250 48 G CA -0.505 43.976 45.100 -1.031 0.000 0.996 48 G HN 0.566 nan 8.290 nan 0.000 0.489 49 T N -0.201 114.011 114.554 -0.569 0.000 2.881 49 T HA 0.675 5.026 4.350 0.001 0.000 0.290 49 T C -0.345 174.121 174.700 -0.390 0.000 1.000 49 T CA -0.132 61.732 62.100 -0.393 0.000 0.978 49 T CB 1.680 70.366 68.868 -0.302 0.000 0.997 49 T HN 0.967 nan 8.240 nan 0.000 0.443 50 A N 2.885 125.338 122.820 -0.612 0.000 2.350 50 A HA 0.796 5.117 4.320 0.001 0.000 0.324 50 A C -0.960 176.191 177.584 -0.722 0.000 1.118 50 A CA -0.742 50.889 52.037 -0.676 0.000 0.783 50 A CB 0.875 19.305 19.000 -0.950 0.000 1.236 50 A HN 0.886 nan 8.150 nan 0.000 0.457 51 H N 1.118 120.088 119.070 -0.168 0.000 2.600 51 H HA 0.583 5.140 4.556 0.001 0.000 0.357 51 H C -1.444 173.858 175.328 -0.042 0.000 1.106 51 H CA -0.319 55.679 56.048 -0.084 0.000 1.193 51 H CB 1.708 31.433 29.762 -0.061 0.000 1.594 51 H HN 0.499 nan 8.280 nan 0.000 0.526 52 I N 4.211 124.841 120.570 0.099 0.000 2.498 52 I HA 0.346 4.516 4.170 0.001 0.000 0.290 52 I C 0.011 176.200 176.117 0.120 0.000 1.032 52 I CA -0.538 60.837 61.300 0.126 0.000 1.073 52 I CB 2.028 40.112 38.000 0.140 0.000 1.251 52 I HN 0.444 nan 8.210 nan 0.000 0.426 53 I N 2.742 123.361 120.570 0.082 0.000 2.865 53 I HA 0.747 4.917 4.170 0.001 0.000 0.302 53 I C -1.773 174.278 176.117 -0.109 0.000 1.140 53 I CA -1.013 60.258 61.300 -0.048 0.000 1.021 53 I CB 2.553 40.518 38.000 -0.059 0.000 1.233 53 I HN 0.617 nan 8.210 nan 0.000 0.427 54 Y N 3.874 123.853 120.300 -0.536 0.000 2.565 54 Y HA 0.556 5.107 4.550 0.001 0.000 0.330 54 Y C -1.872 173.756 175.900 -0.453 0.000 1.150 54 Y CA -0.642 57.121 58.100 -0.562 0.000 1.055 54 Y CB 1.920 39.779 38.460 -1.001 0.000 1.337 54 Y HN 0.987 nan 8.280 nan 0.000 0.457 55 N N -0.098 117.982 118.700 -1.032 0.000 2.416 55 N HA 0.367 5.107 4.740 0.001 0.000 0.276 55 N C -0.621 174.361 175.510 -0.880 0.000 1.261 55 N CA -0.243 52.386 53.050 -0.702 0.000 0.790 55 N CB 1.746 40.023 38.487 -0.350 0.000 1.554 55 N HN 0.422 nan 8.380 nan 0.000 0.481 56 S N -0.618 114.882 115.700 -0.333 0.000 2.522 56 S HA -0.008 4.463 4.470 0.001 0.000 0.227 56 S C 1.219 175.755 174.600 -0.107 0.000 0.986 56 S CA 0.473 58.605 58.200 -0.113 0.000 0.929 56 S CB -0.428 62.833 63.200 0.102 0.000 0.769 56 S HN 0.360 nan 8.310 nan 0.000 0.529 57 V N 2.446 122.270 119.914 -0.149 0.000 2.302 57 V HA -0.073 4.047 4.120 0.001 0.000 0.243 57 V C 2.206 178.226 176.094 -0.123 0.000 1.036 57 V CA 1.947 64.184 62.300 -0.105 0.000 1.020 57 V CB -0.594 31.172 31.823 -0.096 0.000 0.657 57 V HN 0.422 nan 8.190 nan 0.000 0.453 58 D N -0.391 119.896 120.400 -0.189 0.000 2.249 58 D HA 0.002 4.643 4.640 0.001 0.000 0.205 58 D C 0.869 177.065 176.300 -0.172 0.000 0.962 58 D CA 0.279 54.178 54.000 -0.169 0.000 0.860 58 D CB -0.152 40.539 40.800 -0.181 0.000 0.955 58 D HN 0.427 nan 8.370 nan 0.000 0.505 59 K N 0.143 120.377 120.400 -0.276 0.000 3.244 59 K HA -0.229 4.092 4.320 0.001 0.000 0.270 59 K C 0.096 176.689 176.600 -0.012 0.000 1.016 59 K CA 0.274 56.492 56.287 -0.116 0.000 0.754 59 K CB -1.251 31.259 32.500 0.016 0.000 1.326 59 K HN 0.126 nan 8.250 nan 0.000 0.465 60 R N 1.417 121.864 120.500 -0.089 0.000 2.502 60 R HA 0.307 4.648 4.340 0.001 0.000 0.298 60 R C -1.393 175.013 176.300 0.177 0.000 1.018 60 R CA -0.915 55.206 56.100 0.037 0.000 0.899 60 R CB 0.938 31.220 30.300 -0.029 0.000 1.181 60 R HN 0.137 nan 8.270 nan 0.000 0.444 61 L N 3.158 124.571 121.223 0.316 0.000 2.265 61 L HA 0.461 4.802 4.340 0.001 0.000 0.288 61 L C -1.111 175.895 176.870 0.226 0.000 1.058 61 L CA 0.541 55.589 54.840 0.345 0.000 0.809 61 L CB 1.578 43.852 42.059 0.359 0.000 1.179 61 L HN 0.550 nan 8.230 nan 0.000 0.429 62 S N 3.386 119.187 115.700 0.168 0.000 2.548 62 S HA 0.970 5.441 4.470 0.001 0.000 0.286 62 S C -0.910 173.762 174.600 0.121 0.000 1.098 62 S CA -0.370 57.903 58.200 0.122 0.000 0.930 62 S CB 1.872 65.112 63.200 0.066 0.000 1.070 62 S HN 0.933 nan 8.310 nan 0.000 0.480 63 A N 1.330 124.209 122.820 0.100 0.000 2.539 63 A HA 0.890 5.210 4.320 0.001 0.000 0.296 63 A C -1.037 176.573 177.584 0.044 0.000 1.073 63 A CA -0.852 51.232 52.037 0.079 0.000 0.700 63 A CB 1.323 20.371 19.000 0.080 0.000 1.296 63 A HN 1.285 nan 8.150 nan 0.000 0.405 64 V N -0.591 119.344 119.914 0.034 0.000 2.760 64 V HA 0.910 5.031 4.120 0.001 0.000 0.309 64 V C -0.437 175.636 176.094 -0.035 0.000 1.077 64 V CA -0.656 61.660 62.300 0.026 0.000 0.910 64 V CB 0.944 32.808 31.823 0.068 0.000 1.008 64 V HN 1.778 nan 8.190 nan 0.000 0.424 65 V N 1.037 120.903 119.914 -0.080 0.000 2.789 65 V HA 1.052 5.172 4.120 0.001 0.000 0.311 65 V C -0.169 175.899 176.094 -0.043 0.000 1.073 65 V CA 0.168 62.375 62.300 -0.155 0.000 0.921 65 V CB 1.170 32.758 31.823 -0.391 0.000 1.009 65 V HN 1.800 nan 8.190 nan 0.000 0.426 66 S N 2.898 118.546 115.700 -0.087 0.000 2.607 66 S HA 0.864 5.335 4.470 0.001 0.000 0.273 66 S C -1.593 172.874 174.600 -0.223 0.000 1.148 66 S CA -0.757 57.425 58.200 -0.030 0.000 0.833 66 S CB 1.831 65.055 63.200 0.040 0.000 1.130 66 S HN 0.826 nan 8.310 nan 0.000 0.470 67 Y N -0.045 120.314 120.300 0.099 0.000 2.562 67 Y HA 0.644 5.195 4.550 0.001 0.000 0.343 67 Y C -2.551 173.365 175.900 0.027 0.000 1.025 67 Y CA -2.322 55.802 58.100 0.041 0.000 1.082 67 Y CB 1.091 39.581 38.460 0.050 0.000 1.264 67 Y HN 0.470 nan 8.280 nan 0.000 0.478 68 P HA 0.053 nan 4.420 nan 0.000 0.265 68 P C -0.556 176.804 177.300 0.100 0.000 1.187 68 P CA 0.741 63.904 63.100 0.105 0.000 0.766 68 P CB 0.235 31.980 31.700 0.075 0.000 0.820 69 N N -1.462 117.280 118.700 0.070 0.000 2.863 69 N HA -0.194 4.547 4.740 0.001 0.000 0.245 69 N C -0.240 175.307 175.510 0.061 0.000 1.001 69 N CA 0.907 53.988 53.050 0.052 0.000 0.901 69 N CB -1.455 37.050 38.487 0.031 0.000 1.124 69 N HN 0.566 nan 8.380 nan 0.000 0.582 70 A N -0.242 122.636 122.820 0.097 0.000 2.469 70 A HA 0.607 4.928 4.320 0.001 0.000 0.299 70 A C -0.762 176.888 177.584 0.111 0.000 1.098 70 A CA -0.665 51.438 52.037 0.110 0.000 0.737 70 A CB 1.254 20.358 19.000 0.174 0.000 1.312 70 A HN 0.069 nan 8.150 nan 0.000 0.414 71 D N 1.349 121.808 120.400 0.098 0.000 2.368 71 D HA 0.350 4.991 4.640 0.001 0.000 0.240 71 D C 0.901 177.275 176.300 0.124 0.000 1.169 71 D CA 0.705 54.760 54.000 0.091 0.000 0.906 71 D CB 0.906 41.749 40.800 0.072 0.000 1.187 71 D HN 0.609 nan 8.370 nan 0.000 0.435 72 S N -0.726 115.035 115.700 0.101 0.000 2.693 72 S HA 0.736 5.207 4.470 0.001 0.000 0.276 72 S C -0.376 174.295 174.600 0.118 0.000 1.192 72 S CA -0.918 57.346 58.200 0.107 0.000 0.994 72 S CB 1.705 64.949 63.200 0.074 0.000 1.012 72 S HN 0.533 nan 8.310 nan 0.000 0.550 73 A N 0.440 123.334 122.820 0.122 0.000 2.374 73 A HA 0.821 5.142 4.320 0.001 0.000 0.317 73 A C -0.180 177.439 177.584 0.059 0.000 1.094 73 A CA -0.733 51.372 52.037 0.114 0.000 0.765 73 A CB 1.712 20.822 19.000 0.183 0.000 1.268 73 A HN 0.938 nan 8.150 nan 0.000 0.438 74 T N 0.156 114.748 114.554 0.063 0.000 2.916 74 T HA 0.620 4.970 4.350 0.001 0.000 0.305 74 T C -1.762 172.979 174.700 0.068 0.000 1.119 74 T CA -0.329 61.802 62.100 0.052 0.000 1.008 74 T CB 1.401 70.297 68.868 0.048 0.000 1.129 74 T HN 1.559 nan 8.240 nan 0.000 0.480 75 V N 2.705 122.662 119.914 0.073 0.000 2.971 75 V HA 0.876 4.997 4.120 0.001 0.000 0.309 75 V C -1.190 174.971 176.094 0.112 0.000 1.130 75 V CA -0.256 62.102 62.300 0.096 0.000 0.964 75 V CB 2.561 34.446 31.823 0.103 0.000 1.029 75 V HN 1.026 nan 8.190 nan 0.000 0.427 76 S N 4.194 119.974 115.700 0.133 0.000 2.546 76 S HA 0.784 5.254 4.470 0.001 0.000 0.274 76 S C -2.019 172.726 174.600 0.242 0.000 1.121 76 S CA -0.439 57.855 58.200 0.157 0.000 0.887 76 S CB 1.865 65.127 63.200 0.103 0.000 1.094 76 S HN 0.840 nan 8.310 nan 0.000 0.474 77 Y N 1.320 121.674 120.300 0.090 0.000 2.441 77 Y HA 0.348 4.899 4.550 0.001 0.000 0.334 77 Y C -1.632 174.328 175.900 0.100 0.000 1.061 77 Y CA -1.013 57.140 58.100 0.088 0.000 1.032 77 Y CB 1.204 39.721 38.460 0.094 0.000 1.266 77 Y HN 0.551 nan 8.280 nan 0.000 0.441 78 D N 4.962 125.094 120.400 -0.447 0.000 2.339 78 D HA 0.380 5.020 4.640 0.001 0.000 0.256 78 D C -1.002 174.997 176.300 -0.502 0.000 1.214 78 D CA 0.614 54.404 54.000 -0.350 0.000 0.877 78 D CB 1.579 42.224 40.800 -0.259 0.000 1.111 78 D HN 0.349 nan 8.370 nan 0.000 0.478 79 V N 2.670 122.508 119.914 -0.126 0.000 2.852 79 V HA 0.127 4.247 4.120 0.001 0.000 0.300 79 V C -1.606 174.585 176.094 0.162 0.000 1.205 79 V CA -0.889 61.414 62.300 0.006 0.000 0.940 79 V CB 2.496 34.408 31.823 0.149 0.000 1.047 79 V HN 0.311 nan 8.190 nan 0.000 0.429 80 D N 5.469 125.942 120.400 0.122 0.000 2.393 80 D HA 0.273 4.914 4.640 0.001 0.000 0.232 80 D C 1.162 177.552 176.300 0.150 0.000 1.192 80 D CA -0.014 54.090 54.000 0.174 0.000 0.882 80 D CB 1.176 42.036 40.800 0.100 0.000 1.038 80 D HN 0.610 nan 8.370 nan 0.000 0.499 81 L N 2.504 123.829 121.223 0.169 0.000 2.265 81 L HA -0.114 4.226 4.340 0.001 0.000 0.215 81 L C 1.370 178.279 176.870 0.064 0.000 1.117 81 L CA 0.628 55.487 54.840 0.031 0.000 0.782 81 L CB -0.020 41.910 42.059 -0.215 0.000 0.914 81 L HN 0.309 nan 8.230 nan 0.000 0.441 82 D N -0.032 120.428 120.400 0.099 0.000 2.310 82 D HA -0.112 4.529 4.640 0.001 0.000 0.212 82 D C 1.436 177.702 176.300 -0.058 0.000 0.965 82 D CA 0.765 54.767 54.000 0.002 0.000 0.879 82 D CB -0.092 40.691 40.800 -0.028 0.000 0.921 82 D HN 0.317 nan 8.370 nan 0.000 0.510 83 N N -0.422 118.274 118.700 -0.006 0.000 2.336 83 N HA 0.005 4.746 4.740 0.001 0.000 0.189 83 N C 1.397 176.911 175.510 0.008 0.000 1.113 83 N CA 0.098 53.140 53.050 -0.014 0.000 0.858 83 N CB 1.081 39.572 38.487 0.008 0.000 0.970 83 N HN 0.094 nan 8.380 nan 0.000 0.471 84 V N -0.320 119.608 119.914 0.023 0.000 2.911 84 V HA 0.267 4.388 4.120 0.001 0.000 0.237 84 V C 0.773 176.888 176.094 0.034 0.000 1.156 84 V CA 0.377 62.700 62.300 0.040 0.000 1.180 84 V CB 0.503 32.365 31.823 0.064 0.000 0.932 84 V HN -0.008 nan 8.190 nan 0.000 0.483 85 L N 2.010 123.252 121.223 0.033 0.000 2.344 85 L HA 0.470 4.811 4.340 0.001 0.000 0.272 85 L C -2.156 174.737 176.870 0.039 0.000 1.035 85 L CA -1.751 53.114 54.840 0.042 0.000 0.807 85 L CB 1.311 43.398 42.059 0.048 0.000 1.237 85 L HN 0.133 nan 8.230 nan 0.000 0.442 86 P HA -0.001 nan 4.420 nan 0.000 0.273 86 P C 0.058 177.436 177.300 0.130 0.000 1.250 86 P CA -0.327 62.825 63.100 0.086 0.000 0.793 86 P CB 0.701 32.469 31.700 0.114 0.000 1.011 87 E N -0.135 120.173 120.200 0.181 0.000 2.150 87 E HA -0.125 4.226 4.350 0.001 0.000 0.193 87 E C -0.415 176.266 176.600 0.134 0.000 0.985 87 E CA 0.707 57.251 56.400 0.241 0.000 0.814 87 E CB -0.009 29.922 29.700 0.384 0.000 0.752 87 E HN 0.397 nan 8.360 nan 0.000 0.466 88 W N 0.735 122.160 121.300 0.210 0.000 2.529 88 W HA 0.422 5.083 4.660 0.001 0.000 0.321 88 W C -0.548 176.025 176.519 0.089 0.000 1.047 88 W CA -0.859 56.571 57.345 0.142 0.000 1.216 88 W CB 1.755 31.245 29.460 0.051 0.000 1.357 88 W HN -0.127 nan 8.180 nan 0.000 0.489 89 V N 0.291 120.393 119.914 0.313 0.000 3.167 89 V HA 0.693 4.814 4.120 0.001 0.000 0.310 89 V C -0.598 175.571 176.094 0.126 0.000 1.207 89 V CA -1.827 60.568 62.300 0.158 0.000 1.059 89 V CB 2.077 33.941 31.823 0.068 0.000 1.079 89 V HN 0.572 nan 8.190 nan 0.000 0.446 90 R N 0.205 120.722 120.500 0.028 0.000 2.787 90 R HA 0.857 5.198 4.340 0.001 0.000 0.271 90 R C -0.991 175.192 176.300 -0.194 0.000 0.993 90 R CA -0.597 55.484 56.100 -0.032 0.000 0.993 90 R CB 2.222 32.501 30.300 -0.035 0.000 1.155 90 R HN 0.979 nan 8.270 nan 0.000 0.486 91 V N -1.376 118.393 119.914 -0.241 0.000 2.715 91 V HA 1.001 5.122 4.120 0.001 0.000 0.310 91 V C -0.050 175.833 176.094 -0.352 0.000 1.054 91 V CA -0.451 61.586 62.300 -0.439 0.000 0.928 91 V CB 1.674 33.215 31.823 -0.470 0.000 1.007 91 V HN 0.908 nan 8.190 nan 0.000 0.437 92 G N 2.218 110.493 108.800 -0.875 0.000 2.600 92 G HA2 0.655 4.616 3.960 0.001 0.000 0.293 92 G HA3 0.655 4.616 3.960 0.001 0.000 0.293 92 G C -1.915 172.408 174.900 -0.961 0.000 1.408 92 G CA -1.019 43.544 45.100 -0.895 0.000 0.782 92 G HN 0.888 nan 8.290 nan 0.000 0.482 93 L N 0.493 121.304 121.223 -0.686 0.000 2.362 93 L HA 0.785 5.126 4.340 0.001 0.000 0.271 93 L C 0.027 176.827 176.870 -0.117 0.000 1.002 93 L CA -0.857 53.671 54.840 -0.519 0.000 0.818 93 L CB 2.195 43.720 42.059 -0.891 0.000 1.298 93 L HN 0.560 nan 8.230 nan 0.000 0.420 94 S N 1.309 116.953 115.700 -0.093 0.000 2.569 94 S HA 0.960 5.431 4.470 0.001 0.000 0.280 94 S C -1.241 173.258 174.600 -0.168 0.000 1.111 94 S CA -0.190 57.928 58.200 -0.137 0.000 0.887 94 S CB 2.045 65.078 63.200 -0.278 0.000 1.095 94 S HN 0.804 nan 8.310 nan 0.000 0.476 95 A N 1.603 124.335 122.820 -0.147 0.000 2.610 95 A HA 0.901 5.222 4.320 0.001 0.000 0.291 95 A C -0.824 176.709 177.584 -0.086 0.000 1.086 95 A CA -0.361 51.613 52.037 -0.105 0.000 0.677 95 A CB 1.242 20.189 19.000 -0.088 0.000 1.278 95 A HN 1.645 nan 8.150 nan 0.000 0.414 96 S N -0.717 114.953 115.700 -0.051 0.000 2.596 96 S HA 0.912 5.382 4.470 0.001 0.000 0.270 96 S C -0.454 174.140 174.600 -0.010 0.000 1.155 96 S CA 0.101 58.277 58.200 -0.040 0.000 0.827 96 S CB 1.445 64.617 63.200 -0.046 0.000 1.130 96 S HN 2.209 nan 8.310 nan 0.000 0.467 97 T N -1.961 112.587 114.554 -0.011 0.000 2.901 97 T HA 0.915 5.266 4.350 0.001 0.000 0.293 97 T C 0.368 175.061 174.700 -0.012 0.000 1.084 97 T CA -0.213 61.889 62.100 0.004 0.000 1.008 97 T CB 1.277 70.152 68.868 0.012 0.000 1.170 97 T HN 1.295 nan 8.240 nan 0.000 0.509 98 G N -0.194 108.599 108.800 -0.011 0.000 3.377 98 G HA2 0.460 4.421 3.960 0.001 0.000 0.182 98 G HA3 0.460 4.421 3.960 0.001 0.000 0.182 98 G C 0.543 175.418 174.900 -0.041 0.000 1.166 98 G CA -0.756 44.325 45.100 -0.031 0.000 0.771 98 G HN 0.695 nan 8.290 nan 0.000 0.701 99 L N -0.334 120.849 121.223 -0.066 0.000 2.240 99 L HA 0.216 4.556 4.340 0.001 0.000 0.211 99 L C 0.544 177.283 176.870 -0.219 0.000 1.106 99 L CA 0.544 55.296 54.840 -0.147 0.000 0.793 99 L CB -0.291 41.653 42.059 -0.191 0.000 0.927 99 L HN 0.201 nan 8.230 nan 0.000 0.446 100 Y N 0.852 121.088 120.300 -0.106 0.000 2.354 100 Y HA 0.385 4.935 4.550 0.001 0.000 0.322 100 Y C 0.398 176.281 175.900 -0.028 0.000 1.253 100 Y CA -0.615 57.453 58.100 -0.053 0.000 1.272 100 Y CB 1.058 39.466 38.460 -0.086 0.000 1.255 100 Y HN -0.044 nan 8.280 nan 0.000 0.500 101 K N 0.494 121.001 120.400 0.178 0.000 2.548 101 K HA 0.727 5.047 4.320 0.001 0.000 0.282 101 K C -1.833 174.834 176.600 0.112 0.000 1.006 101 K CA -1.065 55.283 56.287 0.102 0.000 0.892 101 K CB 3.173 35.705 32.500 0.053 0.000 1.499 101 K HN 0.750 nan 8.250 nan 0.000 0.433 102 E N -0.152 120.098 120.200 0.084 0.000 2.396 102 E HA 0.154 4.505 4.350 0.001 0.000 0.280 102 E C -1.303 175.339 176.600 0.071 0.000 1.065 102 E CA -0.976 55.477 56.400 0.087 0.000 0.831 102 E CB 1.346 31.111 29.700 0.109 0.000 1.272 102 E HN 0.731 nan 8.360 nan 0.000 0.443 103 T N -0.323 114.276 114.554 0.075 0.000 2.913 103 T HA 0.359 4.710 4.350 0.001 0.000 0.297 103 T C -0.112 174.641 174.700 0.089 0.000 1.029 103 T CA -0.502 61.639 62.100 0.068 0.000 1.104 103 T CB 0.134 69.045 68.868 0.072 0.000 0.964 103 T HN 0.512 nan 8.240 nan 0.000 0.532 104 N N 1.123 119.860 118.700 0.062 0.000 2.813 104 N HA 0.271 5.012 4.740 0.001 0.000 0.282 104 N C -1.141 174.396 175.510 0.045 0.000 1.748 104 N CA -0.549 52.539 53.050 0.063 0.000 0.860 104 N CB 1.056 39.550 38.487 0.012 0.000 1.204 104 N HN 0.603 nan 8.380 nan 0.000 0.490 105 T N 1.328 115.942 114.554 0.100 0.000 2.771 105 T HA 0.339 4.690 4.350 0.001 0.000 0.291 105 T C 0.179 174.954 174.700 0.124 0.000 0.954 105 T CA -0.285 61.860 62.100 0.075 0.000 1.045 105 T CB 1.066 69.990 68.868 0.093 0.000 0.917 105 T HN 0.102 nan 8.240 nan 0.000 0.484 106 I N 4.846 125.433 120.570 0.028 0.000 2.321 106 I HA 0.191 4.362 4.170 0.001 0.000 0.291 106 I C 0.597 176.825 176.117 0.184 0.000 0.998 106 I CA -0.675 60.681 61.300 0.094 0.000 1.227 106 I CB 1.406 39.343 38.000 -0.106 0.000 1.368 106 I HN 0.511 nan 8.210 nan 0.000 0.466 107 L N 4.045 125.457 121.223 0.314 0.000 2.408 107 L HA 0.160 4.501 4.340 0.001 0.000 0.215 107 L C 0.877 178.042 176.870 0.491 0.000 1.081 107 L CA 0.720 55.773 54.840 0.355 0.000 0.840 107 L CB -0.840 41.354 42.059 0.224 0.000 1.002 107 L HN 0.752 nan 8.230 nan 0.000 0.468 108 S N -2.521 113.496 115.700 0.529 0.000 2.547 108 S HA 0.540 5.011 4.470 0.001 0.000 0.270 108 S C -2.077 172.940 174.600 0.695 0.000 1.150 108 S CA -0.693 57.820 58.200 0.522 0.000 0.850 108 S CB 2.442 65.837 63.200 0.326 0.000 1.118 108 S HN 0.127 nan 8.310 nan 0.000 0.461 109 W N 1.856 123.445 121.300 0.482 0.000 3.405 109 W HA 0.720 5.381 4.660 0.001 0.000 0.329 109 W C -1.625 175.169 176.519 0.458 0.000 1.142 109 W CA -0.411 57.236 57.345 0.504 0.000 1.235 109 W CB 1.558 31.360 29.460 0.570 0.000 1.341 109 W HN 0.879 nan 8.180 nan 0.000 0.481 110 S N 4.865 120.735 115.700 0.283 0.000 2.599 110 S HA 0.840 5.311 4.470 0.001 0.000 0.294 110 S C -1.791 172.597 174.600 -0.352 0.000 1.094 110 S CA -0.564 57.546 58.200 -0.149 0.000 0.931 110 S CB 2.377 65.575 63.200 -0.003 0.000 1.093 110 S HN 0.341 nan 8.310 nan 0.000 0.488 111 F N 0.915 120.257 119.950 -1.013 0.000 2.628 111 F HA 0.589 5.116 4.527 0.001 0.000 0.309 111 F C -1.267 174.173 175.800 -0.600 0.000 1.108 111 F CA -0.017 57.458 58.000 -0.874 0.000 0.971 111 F CB 1.750 39.888 39.000 -1.436 0.000 1.279 111 F HN 0.515 nan 8.300 nan 0.000 0.441 112 T N 3.339 117.314 114.554 -0.965 0.000 2.921 112 T HA 0.586 4.937 4.350 0.001 0.000 0.297 112 T C -1.240 172.992 174.700 -0.781 0.000 1.013 112 T CA -0.822 60.924 62.100 -0.590 0.000 0.990 112 T CB 1.484 70.214 68.868 -0.229 0.000 1.023 112 T HN 0.658 nan 8.240 nan 0.000 0.447 113 S N 2.907 118.350 115.700 -0.430 0.000 2.521 113 S HA 0.788 5.258 4.470 0.001 0.000 0.295 113 S C -1.123 173.462 174.600 -0.025 0.000 1.098 113 S CA -1.070 57.046 58.200 -0.140 0.000 0.999 113 S CB 1.787 65.062 63.200 0.125 0.000 1.034 113 S HN 0.579 nan 8.310 nan 0.000 0.483 114 K N 1.936 122.333 120.400 -0.004 0.000 2.422 114 K HA 0.558 4.879 4.320 0.001 0.000 0.251 114 K C -1.567 175.024 176.600 -0.015 0.000 0.933 114 K CA -0.658 55.620 56.287 -0.017 0.000 0.798 114 K CB 2.189 34.662 32.500 -0.046 0.000 1.238 114 K HN 0.596 nan 8.250 nan 0.000 0.428 115 L N 3.079 124.279 121.223 -0.039 0.000 2.372 115 L HA 0.420 4.760 4.340 0.001 0.000 0.274 115 L C -0.722 176.106 176.870 -0.071 0.000 0.988 115 L CA -0.756 54.035 54.840 -0.083 0.000 0.833 115 L CB 1.598 43.562 42.059 -0.158 0.000 1.236 115 L HN 0.388 nan 8.230 nan 0.000 0.410 116 K N 2.412 122.771 120.400 -0.068 0.000 2.263 116 K HA 0.417 4.738 4.320 0.001 0.000 0.272 116 K C 0.007 176.569 176.600 -0.064 0.000 1.033 116 K CA -0.378 55.881 56.287 -0.047 0.000 0.884 116 K CB 1.841 34.319 32.500 -0.036 0.000 1.107 116 K HN 0.633 nan 8.250 nan 0.000 0.460 117 S N 0.757 116.424 115.700 -0.054 0.000 2.713 117 S HA 0.068 4.539 4.470 0.001 0.000 0.277 117 S C 0.865 175.436 174.600 -0.048 0.000 1.168 117 S CA -0.622 57.536 58.200 -0.070 0.000 0.994 117 S CB 0.754 63.912 63.200 -0.070 0.000 1.054 117 S HN 0.787 nan 8.310 nan 0.000 0.555 118 N N -0.120 118.549 118.700 -0.053 0.000 2.467 118 N HA 0.028 4.769 4.740 0.001 0.000 0.184 118 N C -0.004 175.479 175.510 -0.045 0.000 1.106 118 N CA -0.133 52.892 53.050 -0.043 0.000 0.892 118 N CB -0.022 38.441 38.487 -0.039 0.000 0.969 118 N HN 0.336 nan 8.380 nan 0.000 0.454 119 S N 0.737 116.408 115.700 -0.048 0.000 2.573 119 S HA 0.024 4.494 4.470 0.001 0.000 0.277 119 S C 0.106 174.651 174.600 -0.092 0.000 1.346 119 S CA -0.440 57.725 58.200 -0.060 0.000 1.034 119 S CB 0.708 63.879 63.200 -0.049 0.000 0.879 119 S HN 0.325 nan 8.310 nan 0.000 0.528 120 T N 2.290 116.761 114.554 -0.139 0.000 2.829 120 T HA 0.088 4.439 4.350 0.001 0.000 0.293 120 T C 0.758 175.150 174.700 -0.513 0.000 0.970 120 T CA -0.136 61.817 62.100 -0.245 0.000 1.168 120 T CB 0.033 68.711 68.868 -0.317 0.000 0.911 120 T HN 0.653 nan 8.240 nan 0.000 0.535 121 H N 1.171 120.226 119.070 -0.024 0.000 2.363 121 H HA 0.251 4.807 4.556 0.001 0.000 0.301 121 H C 0.827 176.134 175.328 -0.035 0.000 1.074 121 H CA 0.580 56.611 56.048 -0.029 0.000 1.354 121 H CB 0.273 30.017 29.762 -0.030 0.000 1.397 121 H HN 0.600 nan 8.280 nan 0.000 0.516 122 E N 0.299 120.554 120.200 0.091 0.000 2.272 122 E HA 0.340 4.691 4.350 0.001 0.000 0.269 122 E C -1.078 175.577 176.600 0.091 0.000 0.877 122 E CA -0.704 55.794 56.400 0.163 0.000 0.755 122 E CB 2.067 31.798 29.700 0.053 0.000 1.192 122 E HN 0.100 nan 8.360 nan 0.000 0.422 123 T N 2.912 117.535 114.554 0.115 0.000 2.824 123 T HA 0.437 4.788 4.350 0.001 0.000 0.280 123 T C -0.523 174.193 174.700 0.027 0.000 0.995 123 T CA -0.906 61.214 62.100 0.033 0.000 1.009 123 T CB 0.665 69.526 68.868 -0.012 0.000 0.955 123 T HN 0.325 nan 8.240 nan 0.000 0.452 124 N N 1.292 119.999 118.700 0.012 0.000 2.321 124 N HA 0.708 5.449 4.740 0.001 0.000 0.299 124 N C -1.069 174.457 175.510 0.027 0.000 1.048 124 N CA -0.656 52.412 53.050 0.029 0.000 0.836 124 N CB 2.419 40.924 38.487 0.031 0.000 1.269 124 N HN 0.738 nan 8.380 nan 0.000 0.486 125 A N 1.226 124.076 122.820 0.050 0.000 2.594 125 A HA 0.654 4.975 4.320 0.001 0.000 0.295 125 A C -1.793 175.848 177.584 0.095 0.000 1.071 125 A CA -0.586 51.480 52.037 0.048 0.000 0.685 125 A CB 1.591 20.597 19.000 0.009 0.000 1.285 125 A HN 0.523 nan 8.150 nan 0.000 0.405 126 L N 1.312 122.602 121.223 0.111 0.000 2.385 126 L HA 0.840 5.181 4.340 0.001 0.000 0.273 126 L C -0.966 175.968 176.870 0.106 0.000 0.990 126 L CA -0.109 54.826 54.840 0.159 0.000 0.821 126 L CB 1.895 44.110 42.059 0.261 0.000 1.279 126 L HN 0.951 nan 8.230 nan 0.000 0.412 127 H N 4.029 123.081 119.070 -0.031 0.000 2.771 127 H HA 0.734 5.290 4.556 0.001 0.000 0.361 127 H C -1.716 173.535 175.328 -0.128 0.000 1.108 127 H CA -0.650 55.303 56.048 -0.159 0.000 1.201 127 H CB 1.415 31.087 29.762 -0.150 0.000 1.681 127 H HN 0.499 nan 8.280 nan 0.000 0.534 128 F N 2.737 122.096 119.950 -0.984 0.000 2.613 128 F HA 0.627 5.155 4.527 0.001 0.000 0.314 128 F C -1.588 173.596 175.800 -1.027 0.000 1.075 128 F CA -1.408 56.000 58.000 -0.986 0.000 0.945 128 F CB 1.810 40.196 39.000 -1.023 0.000 1.310 128 F HN 0.585 nan 8.300 nan 0.000 0.467 129 M N 3.425 122.734 119.600 -0.485 0.000 2.238 129 M HA 0.569 5.050 4.480 0.001 0.000 0.278 129 M C -2.498 173.642 176.300 -0.268 0.000 1.040 129 M CA -0.285 54.870 55.300 -0.242 0.000 0.969 129 M CB 1.532 34.070 32.600 -0.103 0.000 1.694 129 M HN 0.670 nan 8.290 nan 0.000 0.472 130 F N 3.874 123.820 119.950 -0.007 0.000 2.411 130 F HA 0.454 4.981 4.527 0.001 0.000 0.352 130 F C 0.899 176.601 175.800 -0.165 0.000 1.123 130 F CA -0.489 57.396 58.000 -0.192 0.000 1.044 130 F CB 1.125 39.873 39.000 -0.420 0.000 1.135 130 F HN 0.600 nan 8.300 nan 0.000 0.461 131 N N 2.257 120.940 118.700 -0.028 0.000 2.171 131 N HA 0.047 4.788 4.740 0.001 0.000 0.212 131 N C -0.630 174.875 175.510 -0.008 0.000 1.184 131 N CA 0.196 53.263 53.050 0.027 0.000 0.888 131 N CB 0.763 39.279 38.487 0.050 0.000 1.038 131 N HN 0.780 nan 8.380 nan 0.000 0.517 132 Q N -0.888 118.816 119.800 -0.160 0.000 2.575 132 Q HA 0.443 4.784 4.340 0.001 0.000 0.290 132 Q C -1.783 174.056 176.000 -0.268 0.000 0.963 132 Q CA -0.765 55.004 55.803 -0.056 0.000 0.783 132 Q CB 1.199 29.958 28.738 0.036 0.000 1.467 132 Q HN -0.149 nan 8.270 nan 0.000 0.402 133 F N 0.943 120.996 119.950 0.173 0.000 2.561 133 F HA 0.567 5.095 4.527 0.001 0.000 0.313 133 F C -0.046 175.819 175.800 0.109 0.000 1.126 133 F CA -0.491 57.602 58.000 0.156 0.000 0.918 133 F CB 2.577 41.634 39.000 0.095 0.000 1.199 133 F HN 0.768 nan 8.300 nan 0.000 0.444 134 S N 1.227 117.079 115.700 0.253 0.000 2.747 134 S HA 0.527 4.998 4.470 0.001 0.000 0.300 134 S C 0.795 175.477 174.600 0.137 0.000 1.121 134 S CA -0.861 57.436 58.200 0.161 0.000 0.995 134 S CB 1.834 65.102 63.200 0.113 0.000 1.113 134 S HN 0.485 nan 8.310 nan 0.000 0.547 135 K N 0.636 121.092 120.400 0.093 0.000 2.074 135 K HA -0.009 4.311 4.320 0.001 0.000 0.209 135 K C 0.337 176.973 176.600 0.060 0.000 1.048 135 K CA 1.788 58.115 56.287 0.067 0.000 0.926 135 K CB -0.483 32.047 32.500 0.051 0.000 0.713 135 K HN 0.728 nan 8.250 nan 0.000 0.444 136 D N 0.225 120.661 120.400 0.060 0.000 2.460 136 D HA 0.067 4.707 4.640 0.001 0.000 0.268 136 D C -1.184 175.153 176.300 0.062 0.000 1.153 136 D CA -0.408 53.621 54.000 0.048 0.000 0.929 136 D CB 0.399 41.216 40.800 0.029 0.000 1.015 136 D HN -0.163 nan 8.370 nan 0.000 0.502 137 Q N 2.662 122.515 119.800 0.088 0.000 2.673 137 Q HA 0.198 4.539 4.340 0.001 0.000 0.224 137 Q C 0.685 176.737 176.000 0.087 0.000 1.226 137 Q CA -0.072 55.810 55.803 0.132 0.000 1.019 137 Q CB 0.476 29.342 28.738 0.212 0.000 1.312 137 Q HN 0.261 nan 8.270 nan 0.000 0.566 138 K N 0.916 121.330 120.400 0.023 0.000 2.362 138 K HA -0.106 4.214 4.320 0.001 0.000 0.200 138 K C 0.278 176.783 176.600 -0.158 0.000 1.046 138 K CA 1.205 57.453 56.287 -0.065 0.000 0.952 138 K CB 0.380 32.807 32.500 -0.121 0.000 0.753 138 K HN 0.584 nan 8.250 nan 0.000 0.466 139 D N 0.204 120.551 120.400 -0.087 0.000 2.325 139 D HA 0.001 4.641 4.640 0.001 0.000 0.225 139 D C 0.186 176.453 176.300 -0.055 0.000 1.096 139 D CA 0.123 54.018 54.000 -0.176 0.000 0.844 139 D CB -0.063 40.655 40.800 -0.136 0.000 0.925 139 D HN 0.050 nan 8.370 nan 0.000 0.513 140 L N 0.451 121.719 121.223 0.075 0.000 2.346 140 L HA 0.462 4.802 4.340 0.001 0.000 0.276 140 L C -0.153 176.771 176.870 0.091 0.000 1.006 140 L CA -1.106 53.782 54.840 0.080 0.000 0.817 140 L CB 2.521 44.620 42.059 0.066 0.000 1.272 140 L HN -0.211 nan 8.230 nan 0.000 0.421 141 I N 4.257 124.860 120.570 0.054 0.000 2.301 141 I HA 0.255 4.425 4.170 0.001 0.000 0.292 141 I C -0.310 175.808 176.117 0.001 0.000 1.046 141 I CA -0.190 61.120 61.300 0.017 0.000 1.282 141 I CB 0.676 38.642 38.000 -0.056 0.000 1.409 141 I HN 0.310 nan 8.210 nan 0.000 0.484 142 L N 7.238 128.459 121.223 -0.003 0.000 2.292 142 L HA 0.451 4.791 4.340 0.001 0.000 0.284 142 L C -0.152 176.699 176.870 -0.031 0.000 1.065 142 L CA -0.461 54.364 54.840 -0.025 0.000 0.806 142 L CB 0.968 43.011 42.059 -0.028 0.000 1.175 142 L HN 0.583 nan 8.230 nan 0.000 0.431 143 Q N 1.426 121.201 119.800 -0.042 0.000 2.377 143 Q HA 0.600 4.941 4.340 0.001 0.000 0.271 143 Q C 0.438 176.403 176.000 -0.058 0.000 1.077 143 Q CA -0.199 55.575 55.803 -0.048 0.000 0.820 143 Q CB 2.532 31.239 28.738 -0.051 0.000 1.347 143 Q HN 0.826 nan 8.270 nan 0.000 0.444 144 G N 2.184 110.950 108.800 -0.056 0.000 2.556 144 G HA2 -0.319 3.642 3.960 0.001 0.000 0.283 144 G HA3 -0.319 3.642 3.960 0.001 0.000 0.283 144 G C -0.015 174.855 174.900 -0.051 0.000 1.177 144 G CA 0.375 45.441 45.100 -0.057 0.000 0.978 144 G HN 0.733 nan 8.290 nan 0.000 0.554 145 D N 2.065 122.433 120.400 -0.054 0.000 2.340 145 D HA 0.444 5.084 4.640 0.001 0.000 0.220 145 D C 1.442 177.709 176.300 -0.054 0.000 1.039 145 D CA 0.924 54.896 54.000 -0.048 0.000 0.866 145 D CB -0.185 40.589 40.800 -0.045 0.000 0.913 145 D HN 0.850 nan 8.370 nan 0.000 0.523 146 A N 0.922 123.703 122.820 -0.066 0.000 2.462 146 A HA 0.432 4.752 4.320 0.001 0.000 0.243 146 A C 0.799 178.342 177.584 -0.068 0.000 1.076 146 A CA 0.071 52.059 52.037 -0.082 0.000 0.773 146 A CB 0.154 19.093 19.000 -0.101 0.000 1.010 146 A HN 0.166 nan 8.150 nan 0.000 0.493 147 T N -0.912 113.596 114.554 -0.075 0.000 2.896 147 T HA 0.795 5.146 4.350 0.001 0.000 0.297 147 T C -0.370 174.287 174.700 -0.072 0.000 1.108 147 T CA -0.073 61.995 62.100 -0.053 0.000 1.004 147 T CB 1.592 70.442 68.868 -0.031 0.000 1.159 147 T HN 1.241 nan 8.240 nan 0.000 0.499 148 T N -2.242 112.296 114.554 -0.028 0.000 2.907 148 T HA 0.743 5.093 4.350 0.001 0.000 0.292 148 T C 1.014 175.748 174.700 0.056 0.000 1.043 148 T CA -0.122 61.980 62.100 0.005 0.000 1.003 148 T CB 1.215 70.127 68.868 0.073 0.000 1.084 148 T HN 2.090 nan 8.240 nan 0.000 0.483 149 G N 1.076 109.936 108.800 0.101 0.000 2.238 149 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 149 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 149 G C 0.217 175.166 174.900 0.082 0.000 0.996 149 G CA -0.102 45.063 45.100 0.108 0.000 0.632 149 G HN 1.061 nan 8.290 nan 0.000 0.503 150 T N 1.516 116.105 114.554 0.059 0.000 2.752 150 T HA 0.435 4.786 4.350 0.001 0.000 0.295 150 T C 0.594 175.334 174.700 0.066 0.000 0.923 150 T CA 0.935 63.066 62.100 0.051 0.000 1.112 150 T CB 0.749 69.635 68.868 0.031 0.000 0.884 150 T HN 0.399 nan 8.240 nan 0.000 0.525 151 D N 2.385 122.826 120.400 0.067 0.000 2.811 151 D HA -0.174 4.467 4.640 0.001 0.000 0.231 151 D C 1.158 177.522 176.300 0.107 0.000 1.157 151 D CA 1.550 55.596 54.000 0.077 0.000 0.716 151 D CB -1.119 39.723 40.800 0.070 0.000 1.077 151 D HN 1.102 nan 8.370 nan 0.000 0.428 152 G N -1.128 107.747 108.800 0.125 0.000 2.203 152 G HA2 -0.360 3.601 3.960 0.001 0.000 0.263 152 G HA3 -0.360 3.601 3.960 0.001 0.000 0.263 152 G C 0.196 175.267 174.900 0.285 0.000 1.012 152 G CA 0.415 45.623 45.100 0.179 0.000 0.749 152 G HN 0.474 nan 8.290 nan 0.000 0.512 153 N N -0.939 117.895 118.700 0.224 0.000 2.471 153 N HA 0.657 5.398 4.740 0.001 0.000 0.288 153 N C -0.457 175.028 175.510 -0.042 0.000 1.220 153 N CA -0.845 52.329 53.050 0.206 0.000 0.893 153 N CB 1.502 40.059 38.487 0.116 0.000 1.256 153 N HN 0.262 nan 8.380 nan 0.000 0.534 154 L N 1.129 122.087 121.223 -0.441 0.000 2.255 154 L HA 0.331 4.671 4.340 0.001 0.000 0.289 154 L C -0.430 176.263 176.870 -0.294 0.000 1.046 154 L CA -0.086 54.391 54.840 -0.605 0.000 0.816 154 L CB 0.275 41.555 42.059 -1.298 0.000 1.197 154 L HN 0.278 nan 8.230 nan 0.000 0.427 155 E N 5.998 126.093 120.200 -0.176 0.000 2.046 155 E HA 0.163 4.514 4.350 0.001 0.000 0.279 155 E C 0.780 177.311 176.600 -0.115 0.000 0.989 155 E CA -0.119 56.221 56.400 -0.101 0.000 0.798 155 E CB 1.489 31.158 29.700 -0.052 0.000 1.086 155 E HN 0.781 nan 8.360 nan 0.000 0.399 156 L N 1.512 122.662 121.223 -0.121 0.000 2.156 156 L HA -0.086 4.255 4.340 0.001 0.000 0.208 156 L C 1.347 178.165 176.870 -0.087 0.000 1.095 156 L CA 1.102 55.866 54.840 -0.127 0.000 0.770 156 L CB -0.159 41.812 42.059 -0.146 0.000 0.914 156 L HN 0.397 nan 8.230 nan 0.000 0.439 157 T N -3.308 111.211 114.554 -0.059 0.000 2.942 157 T HA 0.485 4.836 4.350 0.001 0.000 0.289 157 T C -0.277 174.405 174.700 -0.029 0.000 1.044 157 T CA -0.963 61.112 62.100 -0.042 0.000 1.023 157 T CB 2.233 71.084 68.868 -0.029 0.000 1.123 157 T HN -0.160 nan 8.240 nan 0.000 0.512 158 R N 0.737 121.222 120.500 -0.024 0.000 2.537 158 R HA 0.488 4.829 4.340 0.001 0.000 0.280 158 R C -0.390 175.905 176.300 -0.007 0.000 1.058 158 R CA -0.195 55.894 56.100 -0.018 0.000 1.057 158 R CB -0.125 30.164 30.300 -0.018 0.000 0.973 158 R HN 0.785 nan 8.270 nan 0.000 0.438 159 V N 1.012 120.923 119.914 -0.004 0.000 2.709 159 V HA 0.604 4.725 4.120 0.001 0.000 0.308 159 V C -0.271 175.824 176.094 0.003 0.000 1.062 159 V CA -0.785 61.517 62.300 0.004 0.000 0.901 159 V CB 2.268 34.097 31.823 0.010 0.000 1.003 159 V HN 0.769 nan 8.190 nan 0.000 0.425 160 S N 2.722 118.425 115.700 0.005 0.000 2.608 160 S HA 0.228 4.699 4.470 0.001 0.000 0.261 160 S C 1.408 176.013 174.600 0.007 0.000 1.314 160 S CA 0.369 58.572 58.200 0.004 0.000 0.992 160 S CB 1.382 64.585 63.200 0.004 0.000 0.935 160 S HN 1.047 nan 8.310 nan 0.000 0.564 161 S N 1.742 117.446 115.700 0.007 0.000 2.400 161 S HA -0.134 4.336 4.470 0.001 0.000 0.232 161 S C 1.860 176.466 174.600 0.011 0.000 1.025 161 S CA 1.434 59.639 58.200 0.009 0.000 0.993 161 S CB -0.490 62.715 63.200 0.007 0.000 0.808 161 S HN 0.784 nan 8.310 nan 0.000 0.478 162 N N 0.413 119.119 118.700 0.010 0.000 2.515 162 N HA 0.075 4.816 4.740 0.001 0.000 0.185 162 N C 1.126 176.645 175.510 0.015 0.000 1.109 162 N CA 1.158 54.215 53.050 0.012 0.000 0.903 162 N CB -0.452 38.041 38.487 0.010 0.000 0.969 162 N HN 0.459 nan 8.380 nan 0.000 0.450 163 G N -0.764 108.046 108.800 0.016 0.000 2.159 163 G HA2 -0.237 3.724 3.960 0.001 0.000 0.227 163 G HA3 -0.237 3.724 3.960 0.001 0.000 0.227 163 G C -0.405 174.508 174.900 0.021 0.000 0.986 163 G CA 0.140 45.252 45.100 0.020 0.000 0.651 163 G HN 0.417 nan 8.290 nan 0.000 0.523 164 S N 3.121 118.831 115.700 0.017 0.000 2.513 164 S HA 0.563 5.034 4.470 0.001 0.000 0.276 164 S C -1.743 172.867 174.600 0.018 0.000 1.254 164 S CA -0.785 57.425 58.200 0.018 0.000 1.053 164 S CB 1.914 65.122 63.200 0.013 0.000 0.958 164 S HN 0.371 nan 8.310 nan 0.000 0.491 165 P HA 0.102 nan 4.420 nan 0.000 0.271 165 P C -0.893 176.416 177.300 0.015 0.000 1.218 165 P CA -0.309 62.805 63.100 0.023 0.000 0.780 165 P CB 0.547 32.269 31.700 0.036 0.000 0.901 166 Q N 0.391 120.196 119.800 0.007 0.000 2.266 166 Q HA 0.531 4.872 4.340 0.001 0.000 0.261 166 Q C 0.770 176.768 176.000 -0.003 0.000 0.985 166 Q CA -0.814 54.988 55.803 -0.002 0.000 0.873 166 Q CB 1.651 30.385 28.738 -0.008 0.000 1.306 166 Q HN 0.520 nan 8.270 nan 0.000 0.447 167 G N -0.146 108.647 108.800 -0.012 0.000 2.616 167 G HA2 0.217 4.177 3.960 0.001 0.000 0.268 167 G HA3 0.217 4.177 3.960 0.001 0.000 0.268 167 G C -0.258 174.627 174.900 -0.024 0.000 1.213 167 G CA -0.343 44.746 45.100 -0.019 0.000 0.926 167 G HN 0.678 nan 8.290 nan 0.000 0.523 168 S N -1.721 113.963 115.700 -0.028 0.000 3.631 168 S HA -0.163 4.308 4.470 0.001 0.000 0.366 168 S C 0.318 174.900 174.600 -0.031 0.000 0.993 168 S CA 0.985 59.166 58.200 -0.032 0.000 1.167 168 S CB -1.518 61.662 63.200 -0.034 0.000 0.909 168 S HN 1.130 nan 8.310 nan 0.000 0.478 169 S N -0.364 115.318 115.700 -0.030 0.000 2.542 169 S HA 0.850 5.320 4.470 0.001 0.000 0.293 169 S C -0.681 173.893 174.600 -0.043 0.000 1.089 169 S CA -0.253 57.927 58.200 -0.034 0.000 0.961 169 S CB 2.177 65.361 63.200 -0.027 0.000 1.062 169 S HN 0.852 nan 8.310 nan 0.000 0.483 170 V N 2.775 122.657 119.914 -0.054 0.000 2.932 170 V HA 0.932 5.053 4.120 0.001 0.000 0.307 170 V C -0.246 175.800 176.094 -0.080 0.000 1.147 170 V CA 0.439 62.696 62.300 -0.073 0.000 0.951 170 V CB 1.646 33.420 31.823 -0.082 0.000 1.031 170 V HN 1.218 nan 8.190 nan 0.000 0.426 171 G N 5.286 114.029 108.800 -0.096 0.000 2.673 171 G HA2 0.768 4.729 3.960 0.001 0.000 0.292 171 G HA3 0.768 4.729 3.960 0.001 0.000 0.292 171 G C -1.816 173.015 174.900 -0.114 0.000 1.450 171 G CA -0.866 44.176 45.100 -0.097 0.000 0.837 171 G HN 0.790 nan 8.290 nan 0.000 0.505 172 R N -0.678 119.764 120.500 -0.097 0.000 2.774 172 R HA 0.806 5.147 4.340 0.001 0.000 0.272 172 R C -1.146 175.113 176.300 -0.069 0.000 1.000 172 R CA -1.001 55.057 56.100 -0.070 0.000 0.906 172 R CB 2.585 32.876 30.300 -0.015 0.000 1.227 172 R HN 0.889 nan 8.270 nan 0.000 0.468 173 A N 2.113 124.880 122.820 -0.088 0.000 2.359 173 A HA 0.659 4.980 4.320 0.001 0.000 0.303 173 A C -1.370 176.193 177.584 -0.036 0.000 1.066 173 A CA -0.603 51.384 52.037 -0.083 0.000 0.730 173 A CB 0.895 19.797 19.000 -0.162 0.000 1.211 173 A HN 0.394 nan 8.150 nan 0.000 0.439 174 L N 1.994 123.241 121.223 0.040 0.000 2.346 174 L HA 0.561 4.902 4.340 0.001 0.000 0.274 174 L C -0.186 176.775 176.870 0.151 0.000 1.007 174 L CA -0.373 54.509 54.840 0.069 0.000 0.818 174 L CB 1.379 43.434 42.059 -0.007 0.000 1.284 174 L HN 0.697 nan 8.230 nan 0.000 0.424 175 F N 1.016 120.994 119.950 0.047 0.000 2.518 175 F HA 0.021 4.549 4.527 0.001 0.000 0.359 175 F C 1.088 176.878 175.800 -0.016 0.000 1.118 175 F CA 0.210 58.141 58.000 -0.115 0.000 1.287 175 F CB 0.489 39.213 39.000 -0.460 0.000 1.132 175 F HN 0.496 nan 8.300 nan 0.000 0.587 176 Y N 4.109 123.855 120.300 -0.925 0.000 2.181 176 Y HA 0.057 4.607 4.550 0.001 0.000 0.288 176 Y C 1.282 176.963 175.900 -0.364 0.000 1.146 176 Y CA 1.307 59.076 58.100 -0.552 0.000 1.164 176 Y CB -0.448 37.678 38.460 -0.557 0.000 0.982 176 Y HN 0.581 nan 8.280 nan 0.000 0.515 177 A N 1.559 124.242 122.820 -0.228 0.000 2.401 177 A HA 0.332 4.652 4.320 0.001 0.000 0.259 177 A C -2.384 175.317 177.584 0.196 0.000 1.103 177 A CA -1.466 50.635 52.037 0.106 0.000 0.789 177 A CB -0.539 18.653 19.000 0.320 0.000 1.035 177 A HN 0.169 nan 8.150 nan 0.000 0.491 178 P HA 0.279 nan 4.420 nan 0.000 0.269 178 P C -0.769 176.831 177.300 0.500 0.000 1.215 178 P CA -0.071 63.187 63.100 0.263 0.000 0.780 178 P CB 0.570 32.354 31.700 0.139 0.000 0.898 179 V N 2.154 122.368 119.914 0.500 0.000 2.540 179 V HA 0.227 4.348 4.120 0.001 0.000 0.302 179 V C 0.024 176.254 176.094 0.227 0.000 1.035 179 V CA -0.546 61.993 62.300 0.397 0.000 0.873 179 V CB 1.133 33.122 31.823 0.277 0.000 0.992 179 V HN 0.585 nan 8.190 nan 0.000 0.428 180 H N 4.878 123.802 119.070 -0.244 0.000 2.761 180 H HA 0.390 4.946 4.556 0.001 0.000 0.284 180 H C 0.876 176.043 175.328 -0.268 0.000 1.105 180 H CA -0.494 55.086 56.048 -0.781 0.000 1.352 180 H CB 1.061 30.166 29.762 -1.094 0.000 1.423 180 H HN 0.795 nan 8.280 nan 0.000 0.464 181 I N 1.569 122.122 120.570 -0.028 0.000 4.057 181 I HA 0.303 4.474 4.170 0.001 0.000 0.334 181 I C -0.321 175.870 176.117 0.123 0.000 1.308 181 I CA -0.303 61.053 61.300 0.093 0.000 1.125 181 I CB 0.485 38.600 38.000 0.191 0.000 1.034 181 I HN 0.333 nan 8.210 nan 0.000 0.401 182 W N 1.770 122.941 121.300 -0.215 0.000 3.256 182 W HA 0.625 5.285 4.660 0.000 0.000 0.324 182 W C -1.491 174.789 176.519 -0.399 0.000 1.196 182 W CA -0.384 56.847 57.345 -0.191 0.000 1.206 182 W CB 1.378 30.806 29.460 -0.052 0.000 1.385 182 W HN -0.099 nan 8.180 nan 0.000 0.522 183 E N 1.831 121.248 120.200 -1.305 0.000 2.390 183 E HA 0.184 4.535 4.350 0.001 0.000 0.277 183 E C 0.527 176.128 176.600 -1.666 0.000 0.939 183 E CA 0.190 55.802 56.400 -1.313 0.000 0.769 183 E CB 2.332 31.538 29.700 -0.824 0.000 1.251 183 E HN 0.509 nan 8.360 nan 0.000 0.450 184 S N 0.999 115.940 115.700 -1.266 0.000 2.419 184 S HA -0.153 4.317 4.470 0.001 0.000 0.233 184 S C 1.473 175.841 174.600 -0.386 0.000 1.016 184 S CA 1.660 59.406 58.200 -0.756 0.000 0.974 184 S CB -0.257 62.822 63.200 -0.202 0.000 0.786 184 S HN 0.411 nan 8.310 nan 0.000 0.492 185 S N 1.084 116.580 115.700 -0.339 0.000 2.575 185 S HA 0.575 5.046 4.470 0.001 0.000 0.215 185 S C 0.713 175.187 174.600 -0.211 0.000 0.966 185 S CA -0.085 57.993 58.200 -0.202 0.000 0.911 185 S CB -0.398 62.719 63.200 -0.138 0.000 0.780 185 S HN 0.745 nan 8.310 nan 0.000 0.514 186 A N 1.749 124.375 122.820 -0.323 0.000 2.477 186 A HA 0.526 4.847 4.320 0.001 0.000 0.246 186 A C 1.237 178.731 177.584 -0.151 0.000 1.078 186 A CA -0.070 51.820 52.037 -0.245 0.000 0.770 186 A CB 0.363 19.170 19.000 -0.322 0.000 1.011 186 A HN 0.982 nan 8.150 nan 0.000 0.494 187 V N 1.219 121.074 119.914 -0.097 0.000 3.263 187 V HA 0.391 4.512 4.120 0.001 0.000 0.248 187 V C 0.555 176.620 176.094 -0.048 0.000 1.145 187 V CA 0.910 63.175 62.300 -0.058 0.000 1.107 187 V CB -0.357 31.439 31.823 -0.045 0.000 0.797 187 V HN 0.959 nan 8.190 nan 0.000 0.467 188 V N 0.369 120.248 119.914 -0.058 0.000 2.851 188 V HA 0.890 5.011 4.120 0.001 0.000 0.307 188 V C -0.766 175.298 176.094 -0.049 0.000 1.129 188 V CA 0.136 62.405 62.300 -0.051 0.000 0.932 188 V CB 1.609 33.397 31.823 -0.058 0.000 1.024 188 V HN 0.809 nan 8.190 nan 0.000 0.426 189 A N 4.599 127.408 122.820 -0.019 0.000 2.365 189 A HA 1.026 5.346 4.320 0.001 0.000 0.318 189 A C -0.340 177.265 177.584 0.036 0.000 1.091 189 A CA 0.064 52.116 52.037 0.024 0.000 0.763 189 A CB 1.959 21.013 19.000 0.090 0.000 1.248 189 A HN 1.835 nan 8.150 nan 0.000 0.442 190 S N 0.360 116.092 115.700 0.052 0.000 2.579 190 S HA 0.904 5.374 4.470 0.001 0.000 0.272 190 S C -0.804 173.862 174.600 0.109 0.000 1.141 190 S CA -0.652 57.549 58.200 0.002 0.000 0.843 190 S CB 1.294 64.438 63.200 -0.094 0.000 1.122 190 S HN 1.774 nan 8.310 nan 0.000 0.468 191 F N -0.980 119.003 119.950 0.055 0.000 2.626 191 F HA 0.924 5.451 4.527 0.001 0.000 0.311 191 F C -1.053 174.689 175.800 -0.097 0.000 1.088 191 F CA -0.914 57.028 58.000 -0.098 0.000 0.949 191 F CB 1.353 40.351 39.000 -0.003 0.000 1.322 191 F HN 0.911 nan 8.300 nan 0.000 0.461 192 E N 1.666 121.851 120.200 -0.024 0.000 2.331 192 E HA 0.831 5.182 4.350 0.001 0.000 0.275 192 E C -1.996 174.572 176.600 -0.054 0.000 0.895 192 E CA -1.355 55.035 56.400 -0.017 0.000 0.753 192 E CB 2.248 31.898 29.700 -0.084 0.000 1.216 192 E HN 1.149 nan 8.360 nan 0.000 0.434 193 A N 2.012 124.850 122.820 0.031 0.000 2.475 193 A HA 0.806 5.126 4.320 0.001 0.000 0.301 193 A C -0.904 176.720 177.584 0.067 0.000 1.059 193 A CA -0.657 51.384 52.037 0.007 0.000 0.710 193 A CB 2.287 21.082 19.000 -0.341 0.000 1.288 193 A HN 0.541 nan 8.150 nan 0.000 0.408 194 T N 1.487 116.152 114.554 0.186 0.000 2.912 194 T HA 0.723 5.074 4.350 0.001 0.000 0.299 194 T C -1.096 173.834 174.700 0.384 0.000 1.052 194 T CA -0.192 61.994 62.100 0.143 0.000 0.996 194 T CB 0.967 69.921 68.868 0.144 0.000 1.070 194 T HN 1.098 nan 8.240 nan 0.000 0.465 195 F N -0.911 119.113 119.950 0.123 0.000 2.631 195 F HA 0.825 5.353 4.527 0.001 0.000 0.308 195 F C -0.747 175.159 175.800 0.176 0.000 1.097 195 F CA -0.973 57.164 58.000 0.229 0.000 0.952 195 F CB 1.093 40.205 39.000 0.187 0.000 1.307 195 F HN 0.375 nan 8.300 nan 0.000 0.450 196 T N 3.381 118.139 114.554 0.340 0.000 2.823 196 T HA 0.731 5.081 4.350 0.001 0.000 0.279 196 T C -1.134 173.762 174.700 0.326 0.000 0.998 196 T CA -0.430 61.756 62.100 0.143 0.000 0.994 196 T CB 1.206 70.118 68.868 0.073 0.000 0.960 196 T HN 0.642 nan 8.240 nan 0.000 0.448 197 F N 1.138 121.196 119.950 0.181 0.000 2.626 197 F HA 0.809 5.337 4.527 0.001 0.000 0.311 197 F C -1.646 174.271 175.800 0.196 0.000 1.088 197 F CA -1.664 56.471 58.000 0.224 0.000 0.949 197 F CB 1.484 40.671 39.000 0.313 0.000 1.322 197 F HN 0.403 nan 8.300 nan 0.000 0.461 198 L N 4.372 125.789 121.223 0.324 0.000 2.415 198 L HA 0.580 4.920 4.340 0.001 0.000 0.268 198 L C -1.823 175.233 176.870 0.310 0.000 0.984 198 L CA -0.409 54.577 54.840 0.244 0.000 0.853 198 L CB 1.271 43.416 42.059 0.144 0.000 1.215 198 L HN 0.818 nan 8.230 nan 0.000 0.419 199 I N 5.594 126.394 120.570 0.383 0.000 2.330 199 I HA 0.356 4.527 4.170 0.001 0.000 0.289 199 I C -0.320 175.911 176.117 0.189 0.000 1.001 199 I CA -0.292 61.186 61.300 0.297 0.000 1.193 199 I CB 1.276 39.492 38.000 0.361 0.000 1.345 199 I HN 0.499 nan 8.210 nan 0.000 0.461 200 K N 4.528 125.006 120.400 0.131 0.000 2.426 200 K HA 0.770 5.091 4.320 0.001 0.000 0.251 200 K C -0.978 175.666 176.600 0.073 0.000 0.941 200 K CA -0.886 55.452 56.287 0.085 0.000 0.808 200 K CB 2.651 35.191 32.500 0.066 0.000 1.265 200 K HN 0.405 nan 8.250 nan 0.000 0.432 201 S N 1.026 116.759 115.700 0.056 0.000 2.541 201 S HA 0.431 4.901 4.470 0.001 0.000 0.271 201 S C -2.316 172.309 174.600 0.041 0.000 1.133 201 S CA -1.431 56.804 58.200 0.058 0.000 0.876 201 S CB 1.394 64.640 63.200 0.076 0.000 1.105 201 S HN 0.528 nan 8.310 nan 0.000 0.470 202 P HA 0.168 nan 4.420 nan 0.000 0.241 202 P C -0.572 176.748 177.300 0.034 0.000 1.191 202 P CA 0.430 63.548 63.100 0.031 0.000 0.771 202 P CB -0.059 31.659 31.700 0.029 0.000 0.929 203 D N -0.733 119.698 120.400 0.052 0.000 2.228 203 D HA 0.168 4.809 4.640 0.001 0.000 0.247 203 D C 0.968 177.280 176.300 0.021 0.000 0.995 203 D CA -0.579 53.464 54.000 0.072 0.000 0.903 203 D CB 1.715 42.609 40.800 0.157 0.000 1.205 203 D HN -0.195 nan 8.370 nan 0.000 0.459 204 S N -0.119 115.557 115.700 -0.039 0.000 2.447 204 S HA -0.098 4.373 4.470 0.001 0.000 0.233 204 S C 0.533 174.878 174.600 -0.425 0.000 1.006 204 S CA 0.731 58.784 58.200 -0.244 0.000 0.957 204 S CB -0.104 62.884 63.200 -0.353 0.000 0.773 204 S HN 0.391 nan 8.310 nan 0.000 0.507 205 H N 0.967 120.103 119.070 0.109 0.000 2.530 205 H HA 0.356 4.913 4.556 0.001 0.000 0.246 205 H C -2.895 172.546 175.328 0.188 0.000 1.346 205 H CA -2.274 53.830 56.048 0.093 0.000 1.424 205 H CB 0.393 30.189 29.762 0.056 0.000 1.445 205 H HN 0.205 nan 8.280 nan 0.000 0.511 206 P HA 0.331 nan 4.420 nan 0.000 0.272 206 P C -0.511 176.945 177.300 0.261 0.000 1.230 206 P CA -0.260 62.960 63.100 0.200 0.000 0.788 206 P CB 1.205 32.976 31.700 0.118 0.000 0.949 207 A N 0.999 123.947 122.820 0.214 0.000 2.612 207 A HA 0.491 4.812 4.320 0.001 0.000 0.293 207 A C -0.525 177.125 177.584 0.111 0.000 1.075 207 A CA -0.327 51.814 52.037 0.173 0.000 0.680 207 A CB 0.765 19.802 19.000 0.062 0.000 1.279 207 A HN 0.418 nan 8.150 nan 0.000 0.411 208 D N -0.705 119.744 120.400 0.082 0.000 2.454 208 D HA 0.449 5.090 4.640 0.001 0.000 0.219 208 D C 0.704 177.065 176.300 0.101 0.000 1.081 208 D CA 1.441 55.495 54.000 0.090 0.000 0.867 208 D CB 0.987 41.811 40.800 0.040 0.000 1.054 208 D HN 1.270 nan 8.370 nan 0.000 0.500 209 G N -0.150 108.698 108.800 0.080 0.000 2.369 209 G HA2 0.184 4.145 3.960 0.001 0.000 0.295 209 G HA3 0.184 4.145 3.960 0.001 0.000 0.295 209 G C -1.783 173.122 174.900 0.008 0.000 1.298 209 G CA -0.986 44.158 45.100 0.074 0.000 0.940 209 G HN 0.017 nan 8.290 nan 0.000 0.536 210 I N 0.319 120.868 120.570 -0.034 0.000 2.689 210 I HA 0.736 4.907 4.170 0.001 0.000 0.299 210 I C 0.298 176.357 176.117 -0.097 0.000 1.059 210 I CA -0.979 60.261 61.300 -0.101 0.000 1.055 210 I CB 2.190 40.108 38.000 -0.136 0.000 1.243 210 I HN 1.074 nan 8.210 nan 0.000 0.425 211 A N 4.427 127.176 122.820 -0.119 0.000 2.475 211 A HA 0.719 5.040 4.320 0.001 0.000 0.301 211 A C -1.472 176.076 177.584 -0.060 0.000 1.059 211 A CA -0.425 51.593 52.037 -0.032 0.000 0.710 211 A CB 1.450 20.442 19.000 -0.012 0.000 1.288 211 A HN 0.570 nan 8.150 nan 0.000 0.408 212 F N 2.959 122.872 119.950 -0.061 0.000 2.404 212 F HA 0.710 5.237 4.527 0.001 0.000 0.345 212 F C -0.728 175.144 175.800 0.120 0.000 1.110 212 F CA -1.055 56.913 58.000 -0.054 0.000 1.130 212 F CB 0.610 39.691 39.000 0.135 0.000 1.129 212 F HN 0.564 nan 8.300 nan 0.000 0.500 213 F N 5.312 124.683 119.950 -0.966 0.000 2.629 213 F HA 0.822 5.350 4.527 0.001 0.000 0.316 213 F C -1.933 173.389 175.800 -0.796 0.000 1.081 213 F CA -1.780 55.807 58.000 -0.689 0.000 0.954 213 F CB 1.156 39.914 39.000 -0.403 0.000 1.337 213 F HN 0.262 nan 8.300 nan 0.000 0.474 214 I N 2.411 122.776 120.570 -0.341 0.000 2.498 214 I HA 0.630 4.801 4.170 0.001 0.000 0.290 214 I C -0.739 175.370 176.117 -0.014 0.000 1.032 214 I CA -0.633 60.490 61.300 -0.296 0.000 1.073 214 I CB 2.209 40.051 38.000 -0.263 0.000 1.251 214 I HN 0.899 nan 8.210 nan 0.000 0.426 215 S N 3.798 119.502 115.700 0.007 0.000 2.685 215 S HA 0.498 4.969 4.470 0.001 0.000 0.282 215 S C -0.828 173.804 174.600 0.053 0.000 1.159 215 S CA -1.117 57.134 58.200 0.085 0.000 0.833 215 S CB 1.591 64.914 63.200 0.206 0.000 1.151 215 S HN 0.676 nan 8.310 nan 0.000 0.485 216 N N 0.803 119.534 118.700 0.053 0.000 2.395 216 N HA -0.008 4.733 4.740 0.001 0.000 0.246 216 N C 1.603 177.139 175.510 0.044 0.000 1.246 216 N CA 0.160 53.242 53.050 0.053 0.000 0.879 216 N CB 0.166 38.675 38.487 0.037 0.000 1.098 216 N HN 0.909 nan 8.380 nan 0.000 0.444 217 I N -2.084 118.514 120.570 0.046 0.000 2.361 217 I HA -0.201 3.970 4.170 0.001 0.000 0.251 217 I C 0.748 176.852 176.117 -0.021 0.000 1.133 217 I CA 1.461 62.771 61.300 0.017 0.000 1.413 217 I CB -0.413 37.594 38.000 0.011 0.000 1.073 217 I HN 0.433 nan 8.210 nan 0.000 0.424 218 D N 1.778 122.166 120.400 -0.020 0.000 2.358 218 D HA 0.021 4.661 4.640 0.001 0.000 0.224 218 D C 0.699 176.982 176.300 -0.028 0.000 1.123 218 D CA 0.081 54.059 54.000 -0.036 0.000 0.833 218 D CB -0.405 40.373 40.800 -0.037 0.000 0.946 218 D HN 0.497 nan 8.370 nan 0.000 0.505 219 S N -0.410 115.284 115.700 -0.009 0.000 2.562 219 S HA 0.387 4.857 4.470 0.001 0.000 0.281 219 S C 0.212 174.790 174.600 -0.036 0.000 1.333 219 S CA -0.526 57.662 58.200 -0.019 0.000 1.052 219 S CB 1.204 64.411 63.200 0.012 0.000 0.884 219 S HN 0.104 nan 8.310 nan 0.000 0.506 220 S N 1.397 117.055 115.700 -0.070 0.000 2.632 220 S HA 0.504 4.974 4.470 0.001 0.000 0.289 220 S C -0.120 174.403 174.600 -0.128 0.000 1.115 220 S CA -0.928 57.223 58.200 -0.082 0.000 0.889 220 S CB 0.798 63.958 63.200 -0.066 0.000 1.116 220 S HN 0.757 nan 8.310 nan 0.000 0.486 221 I N 3.019 123.512 120.570 -0.129 0.000 2.662 221 I HA 0.117 4.287 4.170 0.001 0.000 0.285 221 I C -2.166 173.874 176.117 -0.129 0.000 1.161 221 I CA -1.272 59.933 61.300 -0.159 0.000 1.415 221 I CB 0.039 37.960 38.000 -0.132 0.000 1.385 221 I HN 0.307 nan 8.210 nan 0.000 0.552 222 P HA 0.029 nan 4.420 nan 0.000 0.271 222 P C -0.274 176.982 177.300 -0.073 0.000 1.218 222 P CA -0.285 62.758 63.100 -0.096 0.000 0.780 222 P CB 0.679 32.323 31.700 -0.093 0.000 0.901 223 S N 1.932 117.600 115.700 -0.053 0.000 2.558 223 S HA 0.283 4.754 4.470 0.001 0.000 0.293 223 S C 1.399 175.977 174.600 -0.038 0.000 1.292 223 S CA 1.012 59.187 58.200 -0.043 0.000 1.063 223 S CB -1.149 62.032 63.200 -0.033 0.000 0.831 223 S HN 0.911 nan 8.310 nan 0.000 0.499 224 G N 2.884 111.661 108.800 -0.037 0.000 2.160 224 G HA2 -0.266 3.694 3.960 0.001 0.000 0.251 224 G HA3 -0.266 3.694 3.960 0.001 0.000 0.251 224 G C 0.446 175.327 174.900 -0.031 0.000 1.008 224 G CA 0.649 45.731 45.100 -0.031 0.000 0.724 224 G HN 1.616 nan 8.290 nan 0.000 0.514 225 S N -0.244 115.429 115.700 -0.045 0.000 2.583 225 S HA 0.438 4.908 4.470 0.001 0.000 0.239 225 S C 1.108 175.676 174.600 -0.054 0.000 0.966 225 S CA 0.767 58.939 58.200 -0.048 0.000 0.973 225 S CB -0.014 63.136 63.200 -0.084 0.000 0.794 225 S HN 1.397 nan 8.310 nan 0.000 0.463 226 T N -1.100 113.427 114.554 -0.045 0.000 2.680 226 T HA 0.538 4.889 4.350 0.001 0.000 0.314 226 T C 1.373 176.055 174.700 -0.030 0.000 1.045 226 T CA 0.088 62.163 62.100 -0.041 0.000 1.025 226 T CB -0.296 68.549 68.868 -0.038 0.000 1.000 226 T HN 1.313 nan 8.240 nan 0.000 0.535 227 G N 1.890 110.673 108.800 -0.028 0.000 2.583 227 G HA2 -0.399 3.561 3.960 0.001 0.000 0.292 227 G HA3 -0.399 3.561 3.960 0.001 0.000 0.292 227 G C 0.827 175.722 174.900 -0.008 0.000 1.203 227 G CA 0.915 45.999 45.100 -0.027 0.000 0.987 227 G HN 1.254 nan 8.290 nan 0.000 0.554 228 R N 0.689 121.188 120.500 -0.001 0.000 2.241 228 R HA 0.178 4.518 4.340 0.001 0.000 0.224 228 R C 2.304 178.640 176.300 0.060 0.000 1.101 228 R CA 1.830 57.951 56.100 0.035 0.000 0.995 228 R CB -0.372 29.950 30.300 0.038 0.000 0.870 228 R HN 0.495 nan 8.270 nan 0.000 0.463 229 L N 0.968 122.221 121.223 0.050 0.000 2.591 229 L HA 0.189 4.529 4.340 0.001 0.000 0.228 229 L C 0.681 177.585 176.870 0.057 0.000 1.133 229 L CA 0.049 54.948 54.840 0.098 0.000 0.880 229 L CB -0.160 41.945 42.059 0.077 0.000 1.033 229 L HN 0.217 nan 8.230 nan 0.000 0.450 230 L N 0.209 121.431 121.223 -0.002 0.000 4.429 230 L HA -0.285 4.055 4.340 0.001 0.000 0.422 230 L C 1.170 177.942 176.870 -0.163 0.000 1.149 230 L CA 0.316 55.122 54.840 -0.057 0.000 0.972 230 L CB -2.361 39.688 42.059 -0.018 0.000 2.059 230 L HN 0.538 nan 8.230 nan 0.000 0.870 231 G N -0.860 107.837 108.800 -0.171 0.000 2.166 231 G HA2 -0.334 3.626 3.960 0.001 0.000 0.260 231 G HA3 -0.334 3.626 3.960 0.001 0.000 0.260 231 G C 0.610 175.261 174.900 -0.414 0.000 0.986 231 G CA 0.681 45.633 45.100 -0.247 0.000 0.683 231 G HN 0.448 nan 8.290 nan 0.000 0.527 232 L N -2.417 118.508 121.223 -0.497 0.000 2.577 232 L HA 0.498 4.838 4.340 0.001 0.000 0.225 232 L C 0.586 176.883 176.870 -0.956 0.000 1.053 232 L CA 0.109 54.407 54.840 -0.904 0.000 0.866 232 L CB 0.226 41.513 42.059 -1.287 0.000 1.132 232 L HN 0.106 nan 8.230 nan 0.000 0.486 233 F N 0.002 119.867 119.950 -0.143 0.000 2.546 233 F HA 0.417 4.945 4.527 0.001 0.000 0.320 233 F C -1.727 174.024 175.800 -0.082 0.000 1.076 233 F CA -2.230 55.710 58.000 -0.100 0.000 0.928 233 F CB 0.772 39.727 39.000 -0.076 0.000 1.189 233 F HN -0.300 nan 8.300 nan 0.000 0.465 234 P HA 0.043 nan 4.420 nan 0.000 0.235 234 P C -0.799 176.527 177.300 0.044 0.000 1.177 234 P CA 0.918 64.044 63.100 0.044 0.000 0.785 234 P CB 0.302 32.017 31.700 0.025 0.000 0.885 235 D N -2.252 118.188 120.400 0.067 0.000 2.692 235 D HA 0.410 5.051 4.640 0.001 0.000 0.303 235 D C -0.400 175.905 176.300 0.008 0.000 1.278 235 D CA -0.930 53.086 54.000 0.027 0.000 0.852 235 D CB -0.058 40.746 40.800 0.007 0.000 1.375 235 D HN -0.188 nan 8.370 nan 0.000 0.453 236 A N -0.291 122.514 122.820 -0.024 0.000 2.415 236 A HA 0.235 4.555 4.320 0.001 0.000 0.248 236 A C 0.262 177.793 177.584 -0.090 0.000 1.299 236 A CA -0.401 51.599 52.037 -0.062 0.000 0.899 236 A CB -1.377 17.599 19.000 -0.040 0.000 0.997 236 A HN 0.467 nan 8.150 nan 0.000 0.506 237 N N 0.000 118.652 118.700 -0.080 0.000 1.763 237 N HA 0.000 4.741 4.740 0.001 0.000 0.220 237 N CA 0.000 53.001 53.050 -0.082 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