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 2je9_1_C DATA FIRST_RESID 2 DATA SEQUENCE MADTIVAVEL DSYPNTDIGD PNYPHIGIDI KSIRSKSTAR WNMQTGKVGT DATA SEQUENCE VHISYNSVAK RLSAVVSYSG SSSTTVSYDV DLNNVLPEWV RVGLSATTGL DATA SEQUENCE YKETNTILSW SFTSKLKTNS IADENSLHFS FHKFSQNPKD LILQGDAFTD DATA SEQUENCE SDGNLQLTKV SSSGDPQGNS VGRALFYAPV HIWEKSAVVA SFDATFTFLI DATA SEQUENCE KSPDREPADG ITFFIANTDT SIPSGSGGRL LGLFPDAN 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.304 176.300 0.007 0.000 1.140 2 M CA 0.000 55.305 55.300 0.009 0.000 0.988 2 M CB 0.000 32.607 32.600 0.012 0.000 1.302 3 A N 1.435 124.264 122.820 0.014 0.000 2.332 3 A HA 0.682 5.002 4.320 0.000 0.000 0.258 3 A C 0.040 177.629 177.584 0.008 0.000 1.087 3 A CA -0.162 51.882 52.037 0.012 0.000 0.802 3 A CB 0.049 19.069 19.000 0.033 0.000 1.042 3 A HN 1.065 nan 8.150 nan 0.000 0.489 4 D N 0.481 120.872 120.400 -0.015 0.000 2.390 4 D HA 0.246 4.887 4.640 0.000 0.000 0.236 4 D C -0.075 176.225 176.300 0.000 0.000 1.189 4 D CA 1.003 54.988 54.000 -0.026 0.000 0.887 4 D CB 0.344 41.095 40.800 -0.082 0.000 1.198 4 D HN 0.378 nan 8.370 nan 0.000 0.444 5 T N 1.977 116.539 114.554 0.013 0.000 2.772 5 T HA 0.432 4.782 4.350 0.000 0.000 0.288 5 T C -0.054 174.664 174.700 0.031 0.000 0.994 5 T CA -0.609 61.516 62.100 0.043 0.000 0.951 5 T CB 0.505 69.404 68.868 0.052 0.000 0.933 5 T HN 0.104 nan 8.240 nan 0.000 0.447 6 I N 3.694 124.293 120.570 0.049 0.000 2.465 6 I HA 0.528 4.698 4.170 0.000 0.000 0.291 6 I C -0.419 175.770 176.117 0.121 0.000 1.014 6 I CA -0.979 60.329 61.300 0.014 0.000 1.093 6 I CB 1.856 39.677 38.000 -0.299 0.000 1.267 6 I HN 0.284 nan 8.210 nan 0.000 0.431 7 V N 4.846 124.826 119.914 0.109 0.000 2.531 7 V HA 0.852 4.972 4.120 0.000 0.000 0.301 7 V C -0.067 176.122 176.094 0.159 0.000 1.034 7 V CA -0.399 61.986 62.300 0.141 0.000 0.865 7 V CB 1.832 33.722 31.823 0.111 0.000 0.995 7 V HN 0.945 nan 8.190 nan 0.000 0.424 8 A N 4.254 127.192 122.820 0.197 0.000 2.539 8 A HA 0.900 5.220 4.320 0.000 0.000 0.296 8 A C -1.380 176.344 177.584 0.233 0.000 1.073 8 A CA -0.587 51.579 52.037 0.214 0.000 0.700 8 A CB 2.209 21.303 19.000 0.157 0.000 1.296 8 A HN 0.597 nan 8.150 nan 0.000 0.405 9 V N 2.383 122.467 119.914 0.283 0.000 2.347 9 V HA 0.368 4.488 4.120 0.000 0.000 0.280 9 V C -0.089 176.090 176.094 0.141 0.000 1.021 9 V CA -0.320 62.114 62.300 0.224 0.000 0.847 9 V CB 1.015 33.011 31.823 0.288 0.000 0.990 9 V HN 0.966 nan 8.190 nan 0.000 0.444 10 E N 5.432 125.666 120.200 0.057 0.000 2.216 10 E HA 0.608 4.958 4.350 0.000 0.000 0.279 10 E C -1.360 175.140 176.600 -0.167 0.000 0.997 10 E CA -0.935 55.451 56.400 -0.023 0.000 0.817 10 E CB 1.686 31.385 29.700 -0.003 0.000 1.096 10 E HN 0.344 nan 8.360 nan 0.000 0.393 11 L N 3.412 124.476 121.223 -0.265 0.000 2.287 11 L HA 0.239 4.579 4.340 0.000 0.000 0.280 11 L C -0.617 176.095 176.870 -0.263 0.000 1.055 11 L CA -0.188 54.292 54.840 -0.601 0.000 0.863 11 L CB 0.710 42.266 42.059 -0.839 0.000 1.245 11 L HN 0.622 nan 8.230 nan 0.000 0.432 12 D N 0.589 120.871 120.400 -0.196 0.000 2.454 12 D HA 0.153 4.793 4.640 0.000 0.000 0.225 12 D C 1.050 177.461 176.300 0.185 0.000 1.081 12 D CA -0.044 53.899 54.000 -0.095 0.000 0.864 12 D CB 1.238 41.742 40.800 -0.493 0.000 1.040 12 D HN 0.472 nan 8.370 nan 0.000 0.517 13 S N 2.894 118.800 115.700 0.343 0.000 2.522 13 S HA -0.043 4.427 4.470 0.000 0.000 0.227 13 S C 0.545 175.256 174.600 0.185 0.000 0.986 13 S CA 0.058 58.410 58.200 0.254 0.000 0.929 13 S CB -0.112 63.202 63.200 0.190 0.000 0.769 13 S HN 0.519 nan 8.310 nan 0.000 0.529 14 Y N 2.366 122.713 120.300 0.078 0.000 2.327 14 Y HA 0.493 5.043 4.550 0.000 0.000 0.325 14 Y C -3.211 172.746 175.900 0.095 0.000 0.999 14 Y CA -2.666 55.468 58.100 0.058 0.000 1.195 14 Y CB 1.656 40.149 38.460 0.055 0.000 1.132 14 Y HN -0.031 nan 8.280 nan 0.000 0.455 15 P HA 0.167 nan 4.420 nan 0.000 0.270 15 P C -1.298 175.891 177.300 -0.185 0.000 1.242 15 P CA 0.162 63.154 63.100 -0.181 0.000 0.768 15 P CB 0.337 31.892 31.700 -0.242 0.000 0.820 16 N N 1.155 119.887 118.700 0.054 0.000 3.091 16 N HA 0.066 4.806 4.740 0.000 0.000 0.255 16 N C 1.255 176.773 175.510 0.012 0.000 1.204 16 N CA -0.256 52.855 53.050 0.103 0.000 0.990 16 N CB 0.092 38.686 38.487 0.178 0.000 1.260 16 N HN 0.342 nan 8.380 nan 0.000 0.502 17 T N -2.267 112.264 114.554 -0.039 0.000 2.897 17 T HA -0.215 4.135 4.350 0.000 0.000 0.271 17 T C 1.176 175.857 174.700 -0.032 0.000 1.084 17 T CA 1.037 63.099 62.100 -0.064 0.000 1.123 17 T CB -0.124 68.699 68.868 -0.076 0.000 0.865 17 T HN 0.220 nan 8.240 nan 0.000 0.496 18 D N 3.061 123.461 120.400 0.000 0.000 2.268 18 D HA -0.213 4.427 4.640 0.000 0.000 0.189 18 D C 1.708 178.004 176.300 -0.006 0.000 1.010 18 D CA 1.973 55.979 54.000 0.010 0.000 0.862 18 D CB -0.593 40.230 40.800 0.038 0.000 0.943 18 D HN 0.796 nan 8.370 nan 0.000 0.451 19 I N -4.771 115.794 120.570 -0.007 0.000 3.816 19 I HA 0.584 4.754 4.170 0.000 0.000 0.334 19 I C 1.037 177.126 176.117 -0.046 0.000 1.551 19 I CA -0.020 61.265 61.300 -0.024 0.000 1.153 19 I CB 0.642 38.632 38.000 -0.015 0.000 1.197 19 I HN 0.095 nan 8.210 nan 0.000 0.439 20 G N 0.396 109.160 108.800 -0.059 0.000 2.157 20 G HA2 -0.242 3.719 3.960 0.000 0.000 0.248 20 G HA3 -0.242 3.719 3.960 0.000 0.000 0.248 20 G C -0.177 174.644 174.900 -0.132 0.000 0.979 20 G CA 0.022 45.069 45.100 -0.088 0.000 0.650 20 G HN 0.494 nan 8.290 nan 0.000 0.529 21 D N 1.809 122.132 120.400 -0.128 0.000 2.449 21 D HA 0.348 4.988 4.640 0.000 0.000 0.236 21 D C -1.266 174.802 176.300 -0.386 0.000 1.149 21 D CA -0.498 53.352 54.000 -0.249 0.000 0.878 21 D CB 0.760 41.501 40.800 -0.099 0.000 1.198 21 D HN 0.244 nan 8.370 nan 0.000 0.446 22 P HA -0.008 nan 4.420 nan 0.000 0.270 22 P C -0.064 176.779 177.300 -0.761 0.000 1.223 22 P CA -0.146 62.484 63.100 -0.782 0.000 0.785 22 P CB 0.480 31.433 31.700 -1.245 0.000 0.923 23 N N 0.914 119.263 118.700 -0.586 0.000 2.652 23 N HA 0.032 4.773 4.740 0.000 0.000 0.259 23 N C -0.876 174.557 175.510 -0.129 0.000 1.240 23 N CA -0.380 52.502 53.050 -0.280 0.000 0.951 23 N CB -0.477 37.947 38.487 -0.105 0.000 1.281 23 N HN 0.347 nan 8.380 nan 0.000 0.507 24 Y N -3.335 116.960 120.300 -0.008 0.000 2.592 24 Y HA 0.539 5.089 4.550 0.000 0.000 0.334 24 Y C -3.050 172.967 175.900 0.195 0.000 1.136 24 Y CA -3.012 55.114 58.100 0.043 0.000 1.042 24 Y CB -0.033 38.453 38.460 0.044 0.000 1.325 24 Y HN -0.050 nan 8.280 nan 0.000 0.457 25 P HA 0.114 nan 4.420 nan 0.000 0.264 25 P C -0.801 176.876 177.300 0.628 0.000 1.183 25 P CA 0.921 64.239 63.100 0.364 0.000 0.763 25 P CB 0.173 31.947 31.700 0.122 0.000 0.807 26 H N 1.640 121.012 119.070 0.504 0.000 3.017 26 H HA 0.565 5.121 4.556 0.000 0.000 0.346 26 H C -0.810 174.643 175.328 0.210 0.000 1.286 26 H CA -1.179 55.112 56.048 0.405 0.000 1.120 26 H CB 0.783 30.696 29.762 0.252 0.000 1.860 26 H HN 0.318 nan 8.280 nan 0.000 0.542 27 I N -0.622 120.012 120.570 0.107 0.000 2.648 27 I HA 0.895 5.065 4.170 0.000 0.000 0.304 27 I C -0.250 175.908 176.117 0.068 0.000 1.009 27 I CA -0.867 60.362 61.300 -0.118 0.000 1.114 27 I CB 2.181 40.023 38.000 -0.264 0.000 1.293 27 I HN 0.776 nan 8.210 nan 0.000 0.449 28 G N 4.803 113.626 108.800 0.038 0.000 2.690 28 G HA2 0.670 4.631 3.960 0.000 0.000 0.293 28 G HA3 0.670 4.631 3.960 0.000 0.000 0.293 28 G C -1.555 173.383 174.900 0.064 0.000 1.399 28 G CA -0.798 44.355 45.100 0.088 0.000 0.890 28 G HN 0.641 nan 8.290 nan 0.000 0.485 29 I N 1.381 121.976 120.570 0.041 0.000 2.362 29 I HA 0.276 4.447 4.170 0.000 0.000 0.289 29 I C -1.104 175.002 176.117 -0.018 0.000 0.994 29 I CA -0.723 60.605 61.300 0.046 0.000 1.158 29 I CB 1.917 39.961 38.000 0.074 0.000 1.315 29 I HN 0.202 nan 8.210 nan 0.000 0.451 30 D N 7.889 128.322 120.400 0.055 0.000 2.303 30 D HA 0.409 5.049 4.640 0.000 0.000 0.236 30 D C -0.339 176.021 176.300 0.099 0.000 1.068 30 D CA -0.150 53.883 54.000 0.056 0.000 0.830 30 D CB 2.089 42.983 40.800 0.156 0.000 1.109 30 D HN 0.163 nan 8.370 nan 0.000 0.496 31 I N 2.460 123.049 120.570 0.033 0.000 2.460 31 I HA 0.148 4.319 4.170 0.000 0.000 0.277 31 I C 0.601 176.765 176.117 0.078 0.000 1.057 31 I CA -0.466 60.884 61.300 0.083 0.000 1.179 31 I CB 0.492 38.544 38.000 0.086 0.000 1.329 31 I HN 0.456 nan 8.210 nan 0.000 0.478 32 K N 1.448 121.956 120.400 0.181 0.000 3.281 32 K HA -0.177 4.143 4.320 0.000 0.000 0.295 32 K C 0.125 176.732 176.600 0.012 0.000 1.233 32 K CA 0.951 57.365 56.287 0.210 0.000 0.866 32 K CB -0.876 31.695 32.500 0.118 0.000 1.265 32 K HN 0.630 nan 8.250 nan 0.000 0.482 33 S N -0.724 114.770 115.700 -0.342 0.000 2.543 33 S HA 0.403 4.873 4.470 0.000 0.000 0.274 33 S C 0.064 174.036 174.600 -1.048 0.000 1.149 33 S CA -0.766 56.943 58.200 -0.818 0.000 0.866 33 S CB 1.422 64.405 63.200 -0.362 0.000 1.111 33 S HN 0.187 nan 8.310 nan 0.000 0.457 34 I N 3.104 122.973 120.570 -1.170 0.000 2.850 34 I HA 0.148 4.318 4.170 0.000 0.000 0.266 34 I C 0.974 176.955 176.117 -0.227 0.000 1.257 34 I CA 1.084 62.076 61.300 -0.513 0.000 1.465 34 I CB -0.151 37.689 38.000 -0.267 0.000 1.091 34 I HN 0.526 nan 8.210 nan 0.000 0.467 35 R N 0.951 121.303 120.500 -0.247 0.000 2.593 35 R HA 0.269 4.609 4.340 0.000 0.000 0.282 35 R C 0.265 176.483 176.300 -0.136 0.000 1.300 35 R CA -0.226 55.783 56.100 -0.152 0.000 1.221 35 R CB 0.111 30.325 30.300 -0.144 0.000 1.157 35 R HN 0.176 nan 8.270 nan 0.000 0.555 36 S N 2.700 118.344 115.700 -0.094 0.000 2.642 36 S HA -0.070 4.400 4.470 0.000 0.000 0.308 36 S C 1.246 175.752 174.600 -0.158 0.000 1.255 36 S CA 0.047 58.191 58.200 -0.094 0.000 1.057 36 S CB 0.565 63.752 63.200 -0.022 0.000 0.785 36 S HN 0.450 nan 8.310 nan 0.000 0.500 37 K N 1.182 121.418 120.400 -0.273 0.000 2.217 37 K HA 0.061 4.381 4.320 0.000 0.000 0.202 37 K C 0.821 177.217 176.600 -0.340 0.000 1.051 37 K CA 0.535 56.561 56.287 -0.436 0.000 0.952 37 K CB -0.007 31.897 32.500 -0.994 0.000 0.736 37 K HN 0.484 nan 8.250 nan 0.000 0.453 38 S N 0.428 115.991 115.700 -0.229 0.000 2.546 38 S HA 0.367 4.838 4.470 0.000 0.000 0.272 38 S C -0.953 173.652 174.600 0.009 0.000 1.140 38 S CA -0.674 57.494 58.200 -0.054 0.000 0.920 38 S CB 1.614 64.834 63.200 0.035 0.000 1.083 38 S HN 0.281 nan 8.310 nan 0.000 0.476 39 T N 0.847 115.432 114.554 0.051 0.000 2.906 39 T HA 0.924 5.275 4.350 0.000 0.000 0.295 39 T C -0.633 174.156 174.700 0.148 0.000 1.075 39 T CA -0.759 61.407 62.100 0.110 0.000 1.005 39 T CB 1.595 70.510 68.868 0.078 0.000 1.136 39 T HN 1.129 nan 8.240 nan 0.000 0.498 40 A N 1.389 124.331 122.820 0.204 0.000 2.486 40 A HA 0.769 5.089 4.320 0.000 0.000 0.300 40 A C -0.190 177.585 177.584 0.317 0.000 1.048 40 A CA -1.031 51.130 52.037 0.207 0.000 0.696 40 A CB 1.518 20.602 19.000 0.140 0.000 1.278 40 A HN 1.013 nan 8.150 nan 0.000 0.405 41 R N 1.546 122.206 120.500 0.266 0.000 2.484 41 R HA 0.049 4.389 4.340 0.000 0.000 0.293 41 R C -0.960 175.533 176.300 0.323 0.000 1.023 41 R CA -0.108 56.141 56.100 0.249 0.000 1.037 41 R CB 0.327 30.492 30.300 -0.224 0.000 0.951 41 R HN 0.709 nan 8.270 nan 0.000 0.418 42 W N 6.362 127.778 121.300 0.193 0.000 2.358 42 W HA 0.147 4.807 4.660 0.000 0.000 0.307 42 W C -0.667 175.933 176.519 0.135 0.000 1.203 42 W CA -1.280 56.162 57.345 0.161 0.000 1.279 42 W CB 0.369 29.925 29.460 0.161 0.000 1.264 42 W HN 0.531 nan 8.180 nan 0.000 0.474 43 N N 7.134 126.122 118.700 0.481 0.000 3.103 43 N HA -0.028 4.712 4.740 0.000 0.000 0.305 43 N C 0.015 175.632 175.510 0.178 0.000 1.232 43 N CA 0.171 53.371 53.050 0.250 0.000 1.190 43 N CB -0.101 38.526 38.487 0.234 0.000 1.461 43 N HN 0.441 nan 8.380 nan 0.000 0.538 44 M N 1.100 120.586 119.600 -0.191 0.000 2.233 44 M HA 0.050 4.530 4.480 0.000 0.000 0.350 44 M C -0.185 175.857 176.300 -0.429 0.000 1.176 44 M CA 0.268 55.222 55.300 -0.577 0.000 1.150 44 M CB 0.549 32.510 32.600 -1.065 0.000 1.530 44 M HN 0.168 nan 8.290 nan 0.000 0.459 45 Q N 3.796 123.240 119.800 -0.593 0.000 3.122 45 Q HA 0.209 4.549 4.340 0.000 0.000 0.282 45 Q C -0.831 174.963 176.000 -0.344 0.000 0.947 45 Q CA -0.363 55.074 55.803 -0.610 0.000 0.812 45 Q CB 0.511 28.650 28.738 -0.998 0.000 1.333 45 Q HN 0.715 nan 8.270 nan 0.000 0.430 46 T N 0.900 115.335 114.554 -0.198 0.000 2.777 46 T HA 0.025 4.375 4.350 0.000 0.000 0.273 46 T C 1.331 176.004 174.700 -0.045 0.000 1.016 46 T CA 1.906 63.963 62.100 -0.070 0.000 1.156 46 T CB 0.200 69.022 68.868 -0.076 0.000 1.019 46 T HN 0.925 nan 8.240 nan 0.000 0.503 47 G N 2.536 111.350 108.800 0.023 0.000 2.176 47 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 47 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 47 G C 0.087 174.998 174.900 0.019 0.000 0.979 47 G CA -0.071 45.043 45.100 0.023 0.000 0.641 47 G HN 0.613 nan 8.290 nan 0.000 0.530 48 K N 0.270 120.680 120.400 0.015 0.000 2.208 48 K HA 0.638 4.958 4.320 0.000 0.000 0.247 48 K C 0.246 176.912 176.600 0.109 0.000 0.953 48 K CA -0.862 55.448 56.287 0.038 0.000 0.837 48 K CB 2.413 34.893 32.500 -0.032 0.000 1.131 48 K HN 0.082 nan 8.250 nan 0.000 0.431 49 V N 2.103 122.049 119.914 0.054 0.000 2.446 49 V HA 0.170 4.290 4.120 0.000 0.000 0.276 49 V C 0.932 176.925 176.094 -0.167 0.000 1.030 49 V CA -0.052 62.204 62.300 -0.074 0.000 1.033 49 V CB 0.490 32.286 31.823 -0.045 0.000 0.993 49 V HN 0.844 nan 8.190 nan 0.000 0.477 50 G N 3.708 112.063 108.800 -0.742 0.000 2.461 50 G HA2 0.660 4.620 3.960 0.000 0.000 0.329 50 G HA3 0.660 4.620 3.960 0.000 0.000 0.329 50 G C -0.548 173.781 174.900 -0.952 0.000 1.170 50 G CA -0.409 43.972 45.100 -1.197 0.000 0.935 50 G HN 0.591 nan 8.290 nan 0.000 0.492 51 T N -0.134 114.099 114.554 -0.536 0.000 2.881 51 T HA 0.496 4.846 4.350 0.000 0.000 0.290 51 T C -0.577 173.919 174.700 -0.340 0.000 1.000 51 T CA -0.305 61.582 62.100 -0.355 0.000 0.978 51 T CB 1.805 70.518 68.868 -0.258 0.000 0.997 51 T HN 0.371 nan 8.240 nan 0.000 0.443 52 V N 4.262 123.843 119.914 -0.556 0.000 2.459 52 V HA 0.468 4.589 4.120 0.000 0.000 0.295 52 V C -0.483 175.266 176.094 -0.576 0.000 1.029 52 V CA -0.866 61.090 62.300 -0.573 0.000 0.874 52 V CB 1.320 32.580 31.823 -0.938 0.000 0.985 52 V HN 0.847 nan 8.190 nan 0.000 0.438 53 H N 4.974 123.953 119.070 -0.152 0.000 2.547 53 H HA 0.619 5.175 4.556 0.000 0.000 0.342 53 H C -0.893 174.398 175.328 -0.062 0.000 1.048 53 H CA -0.373 55.623 56.048 -0.086 0.000 1.204 53 H CB 2.358 32.080 29.762 -0.067 0.000 1.493 53 H HN 0.477 nan 8.280 nan 0.000 0.511 54 I N 2.288 122.893 120.570 0.059 0.000 2.509 54 I HA 0.271 4.442 4.170 0.000 0.000 0.293 54 I C -0.102 176.017 176.117 0.003 0.000 1.020 54 I CA -0.531 60.799 61.300 0.050 0.000 1.088 54 I CB 2.001 40.035 38.000 0.057 0.000 1.267 54 I HN 0.537 nan 8.210 nan 0.000 0.430 55 S N 4.819 120.485 115.700 -0.056 0.000 2.579 55 S HA 0.754 5.225 4.470 0.000 0.000 0.272 55 S C -1.370 173.065 174.600 -0.276 0.000 1.141 55 S CA -0.796 57.273 58.200 -0.219 0.000 0.843 55 S CB 2.328 65.433 63.200 -0.157 0.000 1.122 55 S HN 0.645 nan 8.310 nan 0.000 0.468 56 Y N 0.927 120.833 120.300 -0.655 0.000 2.558 56 Y HA 0.644 5.194 4.550 0.000 0.000 0.333 56 Y C -1.739 173.936 175.900 -0.375 0.000 1.125 56 Y CA -0.464 57.312 58.100 -0.540 0.000 1.039 56 Y CB 1.785 39.794 38.460 -0.753 0.000 1.331 56 Y HN 1.084 nan 8.280 nan 0.000 0.456 57 N N 1.628 119.715 118.700 -1.022 0.000 2.478 57 N HA 0.231 4.971 4.740 0.000 0.000 0.291 57 N C -0.323 174.639 175.510 -0.915 0.000 1.090 57 N CA 0.076 52.713 53.050 -0.688 0.000 0.911 57 N CB 1.720 39.976 38.487 -0.384 0.000 1.546 57 N HN 0.583 nan 8.380 nan 0.000 0.500 58 S N 1.286 116.696 115.700 -0.482 0.000 2.547 58 S HA -0.057 4.413 4.470 0.000 0.000 0.235 58 S C 1.234 175.722 174.600 -0.187 0.000 0.980 58 S CA 0.628 58.670 58.200 -0.263 0.000 0.941 58 S CB -0.119 63.097 63.200 0.027 0.000 0.763 58 S HN 0.343 nan 8.310 nan 0.000 0.532 59 V N 1.607 121.413 119.914 -0.181 0.000 2.374 59 V HA 0.136 4.256 4.120 0.000 0.000 0.241 59 V C 3.048 179.055 176.094 -0.145 0.000 1.034 59 V CA 1.280 63.511 62.300 -0.115 0.000 1.037 59 V CB -1.279 30.496 31.823 -0.079 0.000 0.682 59 V HN 0.593 nan 8.190 nan 0.000 0.463 60 A N -0.929 121.773 122.820 -0.196 0.000 1.933 60 A HA -0.173 4.147 4.320 0.000 0.000 0.218 60 A C 1.356 178.825 177.584 -0.192 0.000 1.175 60 A CA 1.406 53.333 52.037 -0.183 0.000 0.628 60 A CB -0.411 18.472 19.000 -0.196 0.000 0.814 60 A HN 0.590 nan 8.150 nan 0.000 0.444 61 K N -1.779 118.444 120.400 -0.295 0.000 3.150 61 K HA -0.180 4.141 4.320 0.000 0.000 0.267 61 K C -0.096 176.466 176.600 -0.064 0.000 1.028 61 K CA 0.983 57.164 56.287 -0.175 0.000 0.753 61 K CB -1.268 31.184 32.500 -0.079 0.000 1.288 61 K HN 0.625 nan 8.250 nan 0.000 0.473 62 R N 1.310 121.744 120.500 -0.110 0.000 2.473 62 R HA 0.329 4.669 4.340 0.000 0.000 0.303 62 R C -1.382 174.994 176.300 0.127 0.000 1.002 62 R CA -0.858 55.244 56.100 0.003 0.000 0.884 62 R CB 0.891 31.158 30.300 -0.055 0.000 1.173 62 R HN 0.127 nan 8.270 nan 0.000 0.464 63 L N 2.933 124.309 121.223 0.254 0.000 2.276 63 L HA 0.545 4.885 4.340 0.000 0.000 0.286 63 L C -1.115 175.858 176.870 0.173 0.000 1.061 63 L CA 0.558 55.563 54.840 0.276 0.000 0.807 63 L CB 1.677 43.919 42.059 0.305 0.000 1.177 63 L HN 0.595 nan 8.230 nan 0.000 0.429 64 S N 3.287 119.055 115.700 0.115 0.000 2.549 64 S HA 0.953 5.423 4.470 0.000 0.000 0.280 64 S C -1.115 173.531 174.600 0.076 0.000 1.109 64 S CA -0.391 57.858 58.200 0.080 0.000 0.905 64 S CB 1.869 65.088 63.200 0.031 0.000 1.081 64 S HN 0.942 nan 8.310 nan 0.000 0.477 65 A N 1.459 124.319 122.820 0.067 0.000 2.455 65 A HA 0.842 5.163 4.320 0.000 0.000 0.300 65 A C -1.318 176.282 177.584 0.026 0.000 1.040 65 A CA -0.732 51.334 52.037 0.049 0.000 0.697 65 A CB 1.568 20.600 19.000 0.053 0.000 1.265 65 A HN 0.803 nan 8.150 nan 0.000 0.407 66 V N 2.959 122.886 119.914 0.022 0.000 2.656 66 V HA 0.750 4.870 4.120 0.000 0.000 0.307 66 V C -1.227 174.854 176.094 -0.022 0.000 1.051 66 V CA -0.422 61.889 62.300 0.019 0.000 0.893 66 V CB 1.856 33.706 31.823 0.044 0.000 0.999 66 V HN 0.869 nan 8.190 nan 0.000 0.426 67 V N 6.501 126.389 119.914 -0.043 0.000 2.487 67 V HA 0.828 4.948 4.120 0.000 0.000 0.298 67 V C -0.017 176.055 176.094 -0.037 0.000 1.028 67 V CA 0.024 62.272 62.300 -0.088 0.000 0.860 67 V CB 1.553 33.274 31.823 -0.171 0.000 0.991 67 V HN 1.125 nan 8.190 nan 0.000 0.427 68 S N 3.606 119.226 115.700 -0.133 0.000 2.685 68 S HA 0.842 5.313 4.470 0.000 0.000 0.282 68 S C -1.611 172.780 174.600 -0.349 0.000 1.159 68 S CA -0.822 57.320 58.200 -0.097 0.000 0.833 68 S CB 1.965 65.178 63.200 0.022 0.000 1.151 68 S HN 0.430 nan 8.310 nan 0.000 0.485 69 Y N 1.555 121.889 120.300 0.057 0.000 2.333 69 Y HA 0.455 5.005 4.550 0.000 0.000 0.324 69 Y C 0.875 176.780 175.900 0.008 0.000 1.033 69 Y CA -0.107 57.999 58.100 0.011 0.000 1.224 69 Y CB 1.724 40.200 38.460 0.027 0.000 1.120 69 Y HN 1.177 nan 8.280 nan 0.000 0.457 70 S N 1.077 116.838 115.700 0.102 0.000 3.425 70 S HA -0.242 4.228 4.470 0.000 0.000 0.377 70 S C 1.211 175.853 174.600 0.070 0.000 0.989 70 S CA 1.420 59.663 58.200 0.071 0.000 1.183 70 S CB -1.744 61.495 63.200 0.065 0.000 0.908 70 S HN 2.161 nan 8.310 nan 0.000 0.472 71 G N -1.679 107.164 108.800 0.071 0.000 2.234 71 G HA2 -0.208 3.752 3.960 0.000 0.000 0.235 71 G HA3 -0.208 3.752 3.960 0.000 0.000 0.235 71 G C 0.241 175.187 174.900 0.076 0.000 0.997 71 G CA 0.211 45.348 45.100 0.062 0.000 0.623 71 G HN 1.450 nan 8.290 nan 0.000 0.514 72 S N -0.546 115.219 115.700 0.108 0.000 2.718 72 S HA 0.692 5.162 4.470 0.000 0.000 0.300 72 S C 0.856 175.563 174.600 0.178 0.000 1.117 72 S CA 0.802 59.070 58.200 0.114 0.000 1.002 72 S CB 1.649 64.903 63.200 0.091 0.000 1.092 72 S HN 1.748 nan 8.310 nan 0.000 0.542 73 S N 0.890 116.681 115.700 0.153 0.000 3.783 73 S HA -0.159 4.311 4.470 0.000 0.000 0.360 73 S C -0.127 174.630 174.600 0.263 0.000 1.006 73 S CA 0.549 58.870 58.200 0.202 0.000 1.115 73 S CB -1.250 62.086 63.200 0.228 0.000 0.893 73 S HN 0.780 nan 8.310 nan 0.000 0.475 74 S N 1.275 117.079 115.700 0.174 0.000 2.537 74 S HA 0.697 5.168 4.470 0.000 0.000 0.275 74 S C 0.046 174.733 174.600 0.145 0.000 1.272 74 S CA 0.445 58.733 58.200 0.146 0.000 1.050 74 S CB 1.068 64.324 63.200 0.093 0.000 0.961 74 S HN 0.566 nan 8.310 nan 0.000 0.496 75 T N 3.280 117.918 114.554 0.139 0.000 2.886 75 T HA 0.630 4.980 4.350 0.000 0.000 0.292 75 T C -0.486 174.255 174.700 0.068 0.000 1.012 75 T CA -0.779 61.397 62.100 0.126 0.000 0.982 75 T CB 1.672 70.652 68.868 0.188 0.000 1.018 75 T HN 0.765 nan 8.240 nan 0.000 0.451 76 T N -0.897 113.694 114.554 0.062 0.000 2.907 76 T HA 0.858 5.209 4.350 0.000 0.000 0.292 76 T C -1.016 173.717 174.700 0.055 0.000 1.043 76 T CA -0.890 61.238 62.100 0.046 0.000 1.003 76 T CB 1.911 70.803 68.868 0.041 0.000 1.084 76 T HN 0.551 nan 8.240 nan 0.000 0.483 77 V N 0.803 120.750 119.914 0.055 0.000 2.932 77 V HA 0.803 4.923 4.120 0.000 0.000 0.307 77 V C -1.289 174.860 176.094 0.092 0.000 1.147 77 V CA -0.267 62.079 62.300 0.076 0.000 0.951 77 V CB 2.430 34.298 31.823 0.075 0.000 1.031 77 V HN 1.269 nan 8.190 nan 0.000 0.426 78 S N 4.007 119.778 115.700 0.118 0.000 2.556 78 S HA 0.793 5.263 4.470 0.000 0.000 0.271 78 S C -2.124 172.616 174.600 0.234 0.000 1.135 78 S CA -0.448 57.837 58.200 0.143 0.000 0.858 78 S CB 1.931 65.186 63.200 0.091 0.000 1.114 78 S HN 0.862 nan 8.310 nan 0.000 0.468 79 Y N 1.309 121.651 120.300 0.070 0.000 2.401 79 Y HA 0.377 4.927 4.550 0.000 0.000 0.330 79 Y C -1.748 174.200 175.900 0.079 0.000 1.071 79 Y CA -1.047 57.095 58.100 0.070 0.000 1.049 79 Y CB 1.174 39.681 38.460 0.077 0.000 1.239 79 Y HN 0.541 nan 8.280 nan 0.000 0.437 80 D N 4.656 124.752 120.400 -0.507 0.000 2.325 80 D HA 0.452 5.093 4.640 0.000 0.000 0.251 80 D C -1.055 174.890 176.300 -0.591 0.000 1.196 80 D CA 0.658 54.413 54.000 -0.407 0.000 0.866 80 D CB 1.521 42.162 40.800 -0.265 0.000 1.101 80 D HN 0.373 nan 8.370 nan 0.000 0.476 81 V N 2.553 122.328 119.914 -0.230 0.000 3.023 81 V HA 0.193 4.313 4.120 0.000 0.000 0.294 81 V C -1.799 174.337 176.094 0.070 0.000 1.324 81 V CA -0.860 61.377 62.300 -0.107 0.000 0.979 81 V CB 2.644 34.473 31.823 0.010 0.000 1.093 81 V HN 0.350 nan 8.190 nan 0.000 0.434 82 D N 5.098 125.517 120.400 0.031 0.000 2.443 82 D HA 0.329 4.969 4.640 0.000 0.000 0.221 82 D C 1.031 177.331 176.300 -0.000 0.000 1.097 82 D CA -0.162 53.862 54.000 0.039 0.000 0.865 82 D CB 1.316 42.090 40.800 -0.042 0.000 1.034 82 D HN 0.566 nan 8.370 nan 0.000 0.511 83 L N 3.103 124.322 121.223 -0.007 0.000 2.275 83 L HA -0.105 4.235 4.340 0.000 0.000 0.215 83 L C 1.673 178.484 176.870 -0.099 0.000 1.119 83 L CA 0.624 55.395 54.840 -0.114 0.000 0.790 83 L CB -0.322 41.542 42.059 -0.325 0.000 0.919 83 L HN 0.368 nan 8.230 nan 0.000 0.443 84 N N 0.117 118.702 118.700 -0.192 0.000 2.348 84 N HA -0.159 4.581 4.740 0.000 0.000 0.185 84 N C 1.169 176.585 175.510 -0.157 0.000 1.019 84 N CA 0.795 53.657 53.050 -0.314 0.000 0.880 84 N CB -0.088 37.924 38.487 -0.792 0.000 0.965 84 N HN 0.352 nan 8.380 nan 0.000 0.437 85 N N -0.306 118.333 118.700 -0.102 0.000 2.353 85 N HA 0.065 4.805 4.740 0.000 0.000 0.185 85 N C 0.985 176.494 175.510 -0.002 0.000 1.098 85 N CA 0.308 53.333 53.050 -0.041 0.000 0.872 85 N CB 0.695 39.163 38.487 -0.033 0.000 0.970 85 N HN 0.123 nan 8.380 nan 0.000 0.467 86 V N -0.101 119.814 119.914 0.002 0.000 2.911 86 V HA 0.253 4.373 4.120 0.000 0.000 0.237 86 V C 0.860 176.978 176.094 0.040 0.000 1.156 86 V CA 0.351 62.669 62.300 0.030 0.000 1.180 86 V CB 0.542 32.389 31.823 0.040 0.000 0.932 86 V HN 0.010 nan 8.190 nan 0.000 0.483 87 L N 2.094 123.337 121.223 0.033 0.000 2.360 87 L HA 0.447 4.787 4.340 0.000 0.000 0.271 87 L C -2.104 174.813 176.870 0.078 0.000 1.057 87 L CA -1.694 53.178 54.840 0.052 0.000 0.803 87 L CB 1.348 43.432 42.059 0.042 0.000 1.207 87 L HN 0.151 nan 8.230 nan 0.000 0.445 88 P HA 0.091 nan 4.420 nan 0.000 0.274 88 P C -0.205 177.201 177.300 0.178 0.000 1.246 88 P CA -0.333 62.852 63.100 0.141 0.000 0.795 88 P CB 0.764 32.552 31.700 0.147 0.000 1.006 89 E N -0.419 119.917 120.200 0.227 0.000 2.204 89 E HA -0.110 4.240 4.350 0.000 0.000 0.194 89 E C -0.159 176.529 176.600 0.146 0.000 0.989 89 E CA 1.178 57.708 56.400 0.216 0.000 0.824 89 E CB -0.008 29.845 29.700 0.255 0.000 0.756 89 E HN 0.475 nan 8.360 nan 0.000 0.477 90 W N 0.780 122.199 121.300 0.198 0.000 2.529 90 W HA 0.346 5.006 4.660 0.000 0.000 0.321 90 W C -0.287 176.285 176.519 0.089 0.000 1.047 90 W CA -0.738 56.697 57.345 0.151 0.000 1.216 90 W CB 1.397 30.897 29.460 0.067 0.000 1.357 90 W HN -0.277 nan 8.180 nan 0.000 0.489 91 V N 0.284 120.374 119.914 0.294 0.000 3.160 91 V HA 0.680 4.800 4.120 0.000 0.000 0.310 91 V C -0.633 175.521 176.094 0.099 0.000 1.181 91 V CA -1.822 60.563 62.300 0.142 0.000 1.047 91 V CB 2.062 33.916 31.823 0.051 0.000 1.068 91 V HN 0.553 nan 8.190 nan 0.000 0.441 92 R N 0.301 120.797 120.500 -0.007 0.000 2.732 92 R HA 0.843 5.184 4.340 0.000 0.000 0.278 92 R C -0.924 175.231 176.300 -0.243 0.000 0.976 92 R CA -0.568 55.487 56.100 -0.075 0.000 0.963 92 R CB 2.199 32.448 30.300 -0.086 0.000 1.150 92 R HN 0.962 nan 8.270 nan 0.000 0.478 93 V N -1.280 118.463 119.914 -0.285 0.000 2.769 93 V HA 1.008 5.128 4.120 0.000 0.000 0.312 93 V C 0.045 175.913 176.094 -0.377 0.000 1.058 93 V CA -0.492 61.509 62.300 -0.497 0.000 0.952 93 V CB 1.722 33.210 31.823 -0.557 0.000 1.019 93 V HN 0.914 nan 8.190 nan 0.000 0.445 94 G N 1.728 110.060 108.800 -0.780 0.000 2.559 94 G HA2 0.625 4.585 3.960 0.000 0.000 0.291 94 G HA3 0.625 4.585 3.960 0.000 0.000 0.291 94 G C -1.917 172.499 174.900 -0.808 0.000 1.424 94 G CA -1.010 43.673 45.100 -0.696 0.000 0.786 94 G HN 0.887 nan 8.290 nan 0.000 0.485 95 L N 0.848 121.706 121.223 -0.608 0.000 2.362 95 L HA 0.794 5.134 4.340 0.000 0.000 0.271 95 L C 0.339 177.123 176.870 -0.143 0.000 1.002 95 L CA -0.909 53.636 54.840 -0.490 0.000 0.818 95 L CB 2.253 43.779 42.059 -0.889 0.000 1.298 95 L HN 0.790 nan 8.230 nan 0.000 0.420 96 S N 1.443 117.072 115.700 -0.118 0.000 2.632 96 S HA 0.998 5.469 4.470 0.000 0.000 0.289 96 S C -0.936 173.559 174.600 -0.175 0.000 1.115 96 S CA -0.397 57.713 58.200 -0.150 0.000 0.889 96 S CB 2.686 65.734 63.200 -0.254 0.000 1.116 96 S HN 0.996 nan 8.310 nan 0.000 0.486 97 A N 0.790 123.522 122.820 -0.147 0.000 2.590 97 A HA 0.823 5.144 4.320 0.000 0.000 0.294 97 A C -0.512 177.024 177.584 -0.079 0.000 1.046 97 A CA -0.325 51.648 52.037 -0.106 0.000 0.684 97 A CB 0.886 19.826 19.000 -0.101 0.000 1.279 97 A HN 1.957 nan 8.150 nan 0.000 0.415 98 T N -1.204 113.321 114.554 -0.049 0.000 2.883 98 T HA 0.885 5.235 4.350 0.000 0.000 0.301 98 T C -0.253 174.439 174.700 -0.015 0.000 1.158 98 T CA -0.024 62.053 62.100 -0.037 0.000 1.007 98 T CB 1.547 70.390 68.868 -0.041 0.000 1.186 98 T HN 1.979 nan 8.240 nan 0.000 0.499 99 T N -1.512 113.031 114.554 -0.018 0.000 2.916 99 T HA 0.898 5.249 4.350 0.000 0.000 0.292 99 T C 0.411 175.084 174.700 -0.045 0.000 1.064 99 T CA -0.194 61.896 62.100 -0.016 0.000 1.011 99 T CB 1.742 70.609 68.868 -0.002 0.000 1.152 99 T HN 1.157 nan 8.240 nan 0.000 0.510 100 G N 0.024 108.781 108.800 -0.072 0.000 3.382 100 G HA2 0.446 4.407 3.960 0.000 0.000 0.183 100 G HA3 0.446 4.407 3.960 0.000 0.000 0.183 100 G C 0.461 175.271 174.900 -0.150 0.000 1.246 100 G CA -0.126 44.910 45.100 -0.106 0.000 0.828 100 G HN 0.757 nan 8.290 nan 0.000 0.728 101 L N -0.300 120.786 121.223 -0.229 0.000 2.079 101 L HA 0.243 4.583 4.340 0.000 0.000 0.210 101 L C 0.593 177.144 176.870 -0.533 0.000 1.081 101 L CA 1.138 55.744 54.840 -0.390 0.000 0.752 101 L CB -0.719 41.043 42.059 -0.495 0.000 0.896 101 L HN 0.369 nan 8.230 nan 0.000 0.433 102 Y N 0.096 120.302 120.300 -0.157 0.000 2.596 102 Y HA 0.574 5.125 4.550 0.000 0.000 0.326 102 Y C 0.162 176.015 175.900 -0.077 0.000 1.167 102 Y CA -1.023 57.017 58.100 -0.101 0.000 1.246 102 Y CB 0.810 39.214 38.460 -0.094 0.000 1.347 102 Y HN -0.058 nan 8.280 nan 0.000 0.515 103 K N 0.003 120.491 120.400 0.148 0.000 2.575 103 K HA 0.590 4.910 4.320 0.000 0.000 0.279 103 K C -1.916 174.738 176.600 0.089 0.000 0.969 103 K CA -1.013 55.322 56.287 0.080 0.000 0.868 103 K CB 3.105 35.631 32.500 0.043 0.000 1.457 103 K HN 0.803 nan 8.250 nan 0.000 0.426 104 E N -0.170 120.075 120.200 0.075 0.000 2.407 104 E HA 0.210 4.560 4.350 0.000 0.000 0.279 104 E C -1.065 175.581 176.600 0.077 0.000 1.012 104 E CA -0.980 55.470 56.400 0.082 0.000 0.800 104 E CB 1.518 31.278 29.700 0.099 0.000 1.276 104 E HN 0.658 nan 8.360 nan 0.000 0.452 105 T N -0.235 114.369 114.554 0.083 0.000 2.916 105 T HA 0.205 4.555 4.350 0.000 0.000 0.303 105 T C -0.131 174.623 174.700 0.090 0.000 1.025 105 T CA -0.345 61.802 62.100 0.078 0.000 1.142 105 T CB -0.134 68.782 68.868 0.081 0.000 0.947 105 T HN 0.511 nan 8.240 nan 0.000 0.544 106 N N 1.984 120.716 118.700 0.053 0.000 3.114 106 N HA 0.260 5.000 4.740 0.000 0.000 0.289 106 N C -0.981 174.541 175.510 0.021 0.000 1.519 106 N CA -0.511 52.569 53.050 0.050 0.000 1.026 106 N CB 0.856 39.344 38.487 0.001 0.000 1.306 106 N HN 0.607 nan 8.380 nan 0.000 0.495 107 T N 1.636 116.242 114.554 0.086 0.000 2.744 107 T HA 0.314 4.664 4.350 0.000 0.000 0.291 107 T C 0.238 175.010 174.700 0.120 0.000 0.957 107 T CA -0.375 61.753 62.100 0.047 0.000 1.002 107 T CB 0.947 69.853 68.868 0.064 0.000 0.919 107 T HN 0.117 nan 8.240 nan 0.000 0.468 108 I N 5.008 125.596 120.570 0.030 0.000 2.297 108 I HA 0.204 4.374 4.170 0.000 0.000 0.291 108 I C 0.896 177.169 176.117 0.260 0.000 1.033 108 I CA -0.390 60.986 61.300 0.127 0.000 1.253 108 I CB 0.852 38.803 38.000 -0.081 0.000 1.396 108 I HN 0.655 nan 8.210 nan 0.000 0.476 109 L N 4.718 126.130 121.223 0.315 0.000 2.477 109 L HA 0.087 4.428 4.340 0.000 0.000 0.220 109 L C 0.716 177.794 176.870 0.346 0.000 1.106 109 L CA 0.419 55.444 54.840 0.308 0.000 0.851 109 L CB -0.174 41.999 42.059 0.190 0.000 0.994 109 L HN 0.796 nan 8.230 nan 0.000 0.462 110 S N -2.555 113.385 115.700 0.400 0.000 2.578 110 S HA 0.508 4.979 4.470 0.000 0.000 0.272 110 S C -2.201 172.701 174.600 0.502 0.000 1.145 110 S CA -0.813 57.528 58.200 0.235 0.000 0.835 110 S CB 1.660 64.777 63.200 -0.138 0.000 1.104 110 S HN 0.124 nan 8.310 nan 0.000 0.458 111 W N 2.196 123.632 121.300 0.227 0.000 3.827 111 W HA 0.662 5.322 4.660 0.001 0.000 0.307 111 W C -1.376 175.312 176.519 0.282 0.000 1.204 111 W CA 0.028 57.608 57.345 0.391 0.000 1.250 111 W CB 1.426 31.265 29.460 0.631 0.000 1.281 111 W HN 1.395 nan 8.180 nan 0.000 0.494 112 S N 4.642 120.410 115.700 0.113 0.000 2.569 112 S HA 0.896 5.367 4.470 0.000 0.000 0.280 112 S C -1.703 172.633 174.600 -0.440 0.000 1.111 112 S CA -0.638 57.358 58.200 -0.341 0.000 0.887 112 S CB 2.703 65.799 63.200 -0.174 0.000 1.095 112 S HN 0.700 nan 8.310 nan 0.000 0.476 113 F N 0.623 119.902 119.950 -1.118 0.000 2.596 113 F HA 0.681 5.209 4.527 0.000 0.000 0.311 113 F C -1.253 174.153 175.800 -0.656 0.000 1.116 113 F CA 0.030 57.492 58.000 -0.898 0.000 0.957 113 F CB 2.179 40.400 39.000 -1.298 0.000 1.250 113 F HN 0.774 nan 8.300 nan 0.000 0.444 114 T N 3.500 117.482 114.554 -0.953 0.000 2.921 114 T HA 0.539 4.889 4.350 0.000 0.000 0.297 114 T C -1.393 172.825 174.700 -0.804 0.000 1.013 114 T CA -0.761 60.985 62.100 -0.590 0.000 0.990 114 T CB 1.648 70.387 68.868 -0.216 0.000 1.023 114 T HN 0.583 nan 8.240 nan 0.000 0.447 115 S N 2.310 117.756 115.700 -0.423 0.000 2.526 115 S HA 0.748 5.218 4.470 0.000 0.000 0.293 115 S C -1.388 173.205 174.600 -0.011 0.000 1.092 115 S CA -0.773 57.350 58.200 -0.129 0.000 0.980 115 S CB 0.757 64.047 63.200 0.150 0.000 1.048 115 S HN 0.601 nan 8.310 nan 0.000 0.483 116 K N 2.863 123.275 120.400 0.020 0.000 2.498 116 K HA 0.560 4.880 4.320 0.000 0.000 0.254 116 K C -1.640 174.969 176.600 0.015 0.000 0.933 116 K CA -0.631 55.660 56.287 0.007 0.000 0.806 116 K CB 2.064 34.551 32.500 -0.022 0.000 1.301 116 K HN 0.514 nan 8.250 nan 0.000 0.432 117 L N 3.003 124.212 121.223 -0.023 0.000 2.372 117 L HA 0.459 4.799 4.340 0.000 0.000 0.274 117 L C -0.898 175.925 176.870 -0.079 0.000 0.988 117 L CA -0.607 54.190 54.840 -0.071 0.000 0.833 117 L CB 1.682 43.642 42.059 -0.164 0.000 1.236 117 L HN 0.464 nan 8.230 nan 0.000 0.410 118 K N 1.579 121.935 120.400 -0.073 0.000 2.281 118 K HA 0.791 5.111 4.320 0.000 0.000 0.242 118 K C -0.606 175.945 176.600 -0.082 0.000 0.971 118 K CA -0.633 55.617 56.287 -0.063 0.000 0.834 118 K CB 2.536 35.012 32.500 -0.040 0.000 1.181 118 K HN 0.484 nan 8.250 nan 0.000 0.435 119 T N -0.177 114.338 114.554 -0.065 0.000 1.930 119 T HA 0.091 4.442 4.350 0.000 0.000 0.170 119 T C -0.415 174.261 174.700 -0.041 0.000 0.695 119 T CA -0.628 61.434 62.100 -0.062 0.000 1.111 119 T CB -0.151 68.671 68.868 -0.076 0.000 2.969 119 T HN 0.492 nan 8.240 nan 0.000 0.407 120 N N 1.915 120.594 118.700 -0.035 0.000 3.131 120 N HA 0.516 5.257 4.740 0.000 0.000 0.312 120 N C -0.729 174.768 175.510 -0.023 0.000 1.433 120 N CA -0.324 52.711 53.050 -0.026 0.000 1.141 120 N CB 0.362 38.835 38.487 -0.023 0.000 1.431 120 N HN 0.562 nan 8.380 nan 0.000 0.523 121 S N -1.854 113.832 115.700 -0.024 0.000 2.669 121 S HA 0.333 4.803 4.470 0.000 0.000 0.266 121 S C 0.215 174.800 174.600 -0.024 0.000 1.149 121 S CA -0.842 57.345 58.200 -0.021 0.000 0.842 121 S CB 0.458 63.646 63.200 -0.019 0.000 1.160 121 S HN -0.035 nan 8.310 nan 0.000 0.487 122 I N 0.789 121.346 120.570 -0.023 0.000 2.852 122 I HA 0.193 4.364 4.170 0.000 0.000 0.264 122 I C 1.439 177.540 176.117 -0.026 0.000 1.179 122 I CA 0.924 62.208 61.300 -0.025 0.000 1.480 122 I CB -0.845 37.141 38.000 -0.024 0.000 1.111 122 I HN 0.779 nan 8.210 nan 0.000 0.441 123 A N 2.146 124.952 122.820 -0.022 0.000 2.362 123 A HA 0.163 4.483 4.320 0.000 0.000 0.276 123 A C -0.175 177.396 177.584 -0.021 0.000 1.153 123 A CA -0.479 51.546 52.037 -0.020 0.000 0.813 123 A CB -0.033 18.959 19.000 -0.014 0.000 1.081 123 A HN 0.195 nan 8.150 nan 0.000 0.507 124 D N 2.009 122.396 120.400 -0.022 0.000 2.399 124 D HA -0.021 4.619 4.640 0.000 0.000 0.241 124 D C 0.949 177.239 176.300 -0.015 0.000 1.133 124 D CA -0.150 53.836 54.000 -0.023 0.000 0.890 124 D CB 1.083 41.870 40.800 -0.022 0.000 1.201 124 D HN 0.773 nan 8.370 nan 0.000 0.432 125 E N 1.467 121.652 120.200 -0.024 0.000 2.285 125 E HA -0.154 4.196 4.350 0.000 0.000 0.194 125 E C -0.230 176.374 176.600 0.007 0.000 0.997 125 E CA 0.540 56.931 56.400 -0.015 0.000 0.845 125 E CB 0.369 30.046 29.700 -0.037 0.000 0.782 125 E HN 0.466 nan 8.360 nan 0.000 0.491 126 N N 0.172 118.873 118.700 0.001 0.000 2.324 126 N HA 0.084 4.825 4.740 0.000 0.000 0.285 126 N C -1.808 173.720 175.510 0.029 0.000 1.076 126 N CA -0.133 52.937 53.050 0.035 0.000 0.864 126 N CB 2.055 40.568 38.487 0.043 0.000 1.632 126 N HN 0.052 nan 8.380 nan 0.000 0.478 127 S N 2.140 117.873 115.700 0.055 0.000 2.556 127 S HA 0.753 5.224 4.470 0.000 0.000 0.271 127 S C -1.543 173.116 174.600 0.099 0.000 1.135 127 S CA -0.795 57.438 58.200 0.054 0.000 0.858 127 S CB 2.003 65.216 63.200 0.021 0.000 1.114 127 S HN 0.490 nan 8.310 nan 0.000 0.468 128 L N 1.820 123.110 121.223 0.112 0.000 2.431 128 L HA 0.819 5.159 4.340 0.000 0.000 0.266 128 L C -1.499 175.435 176.870 0.107 0.000 0.978 128 L CA -0.140 54.796 54.840 0.160 0.000 0.822 128 L CB 2.145 44.363 42.059 0.264 0.000 1.310 128 L HN 1.121 nan 8.230 nan 0.000 0.409 129 H N 3.972 123.024 119.070 -0.030 0.000 2.966 129 H HA 0.668 5.225 4.556 0.000 0.000 0.347 129 H C -1.777 173.447 175.328 -0.173 0.000 1.048 129 H CA -0.619 55.321 56.048 -0.181 0.000 1.295 129 H CB 1.213 30.877 29.762 -0.163 0.000 1.744 129 H HN 0.511 nan 8.280 nan 0.000 0.513 130 F N 1.709 121.082 119.950 -0.961 0.000 2.620 130 F HA 0.809 5.336 4.527 0.000 0.000 0.320 130 F C -1.003 174.098 175.800 -1.165 0.000 1.069 130 F CA -1.121 56.243 58.000 -1.060 0.000 0.953 130 F CB 1.940 40.232 39.000 -1.181 0.000 1.322 130 F HN 0.491 nan 8.300 nan 0.000 0.479 131 S N 1.404 116.650 115.700 -0.757 0.000 2.603 131 S HA 0.705 5.176 4.470 0.000 0.000 0.274 131 S C -1.998 172.252 174.600 -0.583 0.000 1.168 131 S CA -0.495 57.387 58.200 -0.529 0.000 0.963 131 S CB 0.398 63.480 63.200 -0.196 0.000 1.078 131 S HN 0.546 nan 8.310 nan 0.000 0.477 132 F N 3.665 123.577 119.950 -0.063 0.000 2.477 132 F HA 0.486 5.013 4.527 0.000 0.000 0.335 132 F C 0.713 176.303 175.800 -0.350 0.000 1.130 132 F CA -0.622 57.234 58.000 -0.241 0.000 0.948 132 F CB 1.588 40.251 39.000 -0.561 0.000 1.154 132 F HN 0.677 nan 8.300 nan 0.000 0.439 133 H N -0.030 119.012 119.070 -0.047 0.000 2.750 133 H HA 0.250 4.807 4.556 0.001 0.000 0.263 133 H C 0.391 175.689 175.328 -0.050 0.000 0.964 133 H CA 0.307 56.343 56.048 -0.021 0.000 1.205 133 H CB 0.697 30.470 29.762 0.018 0.000 1.454 133 H HN 0.351 nan 8.280 nan 0.000 0.503 134 K N 0.070 120.465 120.400 -0.009 0.000 2.400 134 K HA 0.365 4.685 4.320 0.000 0.000 0.246 134 K C -1.526 174.952 176.600 -0.203 0.000 0.995 134 K CA -0.759 55.522 56.287 -0.010 0.000 0.840 134 K CB 1.492 34.039 32.500 0.078 0.000 1.293 134 K HN -0.078 nan 8.250 nan 0.000 0.445 135 F N 0.165 120.187 119.950 0.121 0.000 2.508 135 F HA 0.287 4.814 4.527 0.001 0.000 0.325 135 F C 0.741 176.575 175.800 0.056 0.000 1.090 135 F CA -0.582 57.454 58.000 0.060 0.000 0.945 135 F CB 2.038 41.023 39.000 -0.025 0.000 1.156 135 F HN 0.336 nan 8.300 nan 0.000 0.463 136 S N 1.084 116.918 115.700 0.224 0.000 2.585 136 S HA 0.066 4.536 4.470 0.000 0.000 0.273 136 S C 1.047 175.724 174.600 0.127 0.000 1.339 136 S CA -0.566 57.723 58.200 0.149 0.000 1.028 136 S CB 0.943 64.218 63.200 0.125 0.000 0.906 136 S HN 0.645 nan 8.310 nan 0.000 0.528 137 Q N 1.904 121.766 119.800 0.103 0.000 2.226 137 Q HA -0.004 4.336 4.340 0.000 0.000 0.204 137 Q C 0.262 176.307 176.000 0.076 0.000 0.975 137 Q CA 1.133 56.991 55.803 0.091 0.000 0.866 137 Q CB -0.441 28.344 28.738 0.078 0.000 0.915 137 Q HN 0.662 nan 8.270 nan 0.000 0.440 138 N N 0.683 119.422 118.700 0.066 0.000 2.804 138 N HA 0.140 4.880 4.740 0.000 0.000 0.251 138 N C -2.693 172.847 175.510 0.049 0.000 1.250 138 N CA -1.728 51.352 53.050 0.050 0.000 0.820 138 N CB 1.071 39.579 38.487 0.035 0.000 1.156 138 N HN -0.156 nan 8.380 nan 0.000 0.512 139 P HA 0.142 nan 4.420 nan 0.000 0.256 139 P C -0.006 177.311 177.300 0.029 0.000 1.688 139 P CA -0.076 63.056 63.100 0.054 0.000 1.162 139 P CB 0.420 32.147 31.700 0.045 0.000 1.870 140 K N 1.384 121.789 120.400 0.009 0.000 2.360 140 K HA -0.115 4.205 4.320 0.000 0.000 0.201 140 K C 0.826 177.359 176.600 -0.111 0.000 1.046 140 K CA 1.303 57.560 56.287 -0.050 0.000 0.945 140 K CB -0.004 32.444 32.500 -0.087 0.000 0.750 140 K HN 0.453 nan 8.250 nan 0.000 0.464 141 D N 0.011 120.382 120.400 -0.048 0.000 2.328 141 D HA 0.015 4.655 4.640 0.000 0.000 0.221 141 D C 0.166 176.436 176.300 -0.049 0.000 1.072 141 D CA 0.122 54.062 54.000 -0.100 0.000 0.850 141 D CB -0.015 40.793 40.800 0.014 0.000 0.922 141 D HN 0.045 nan 8.370 nan 0.000 0.516 142 L N 0.407 121.650 121.223 0.032 0.000 2.362 142 L HA 0.464 4.804 4.340 0.000 0.000 0.271 142 L C -0.166 176.736 176.870 0.052 0.000 1.002 142 L CA -1.118 53.741 54.840 0.031 0.000 0.818 142 L CB 2.605 44.660 42.059 -0.006 0.000 1.298 142 L HN -0.208 nan 8.230 nan 0.000 0.420 143 I N 4.151 124.720 120.570 -0.002 0.000 2.291 143 I HA 0.231 4.401 4.170 0.000 0.000 0.292 143 I C -0.343 175.755 176.117 -0.031 0.000 1.064 143 I CA -0.209 61.070 61.300 -0.034 0.000 1.269 143 I CB 0.559 38.485 38.000 -0.123 0.000 1.418 143 I HN 0.316 nan 8.210 nan 0.000 0.485 144 L N 7.467 128.676 121.223 -0.022 0.000 2.281 144 L HA 0.361 4.701 4.340 0.000 0.000 0.285 144 L C -0.030 176.823 176.870 -0.029 0.000 1.074 144 L CA -0.213 54.607 54.840 -0.033 0.000 0.817 144 L CB 0.663 42.709 42.059 -0.021 0.000 1.168 144 L HN 0.606 nan 8.230 nan 0.000 0.434 145 Q N 1.798 121.576 119.800 -0.038 0.000 2.348 145 Q HA 0.616 4.956 4.340 0.000 0.000 0.271 145 Q C 0.606 176.584 176.000 -0.036 0.000 1.067 145 Q CA -0.217 55.564 55.803 -0.037 0.000 0.839 145 Q CB 2.405 31.118 28.738 -0.042 0.000 1.354 145 Q HN 0.780 nan 8.270 nan 0.000 0.447 146 G N 1.957 110.737 108.800 -0.034 0.000 2.611 146 G HA2 -0.335 3.626 3.960 0.000 0.000 0.301 146 G HA3 -0.335 3.626 3.960 0.000 0.000 0.301 146 G C 0.003 174.899 174.900 -0.006 0.000 1.233 146 G CA 0.479 45.562 45.100 -0.029 0.000 0.993 146 G HN 0.759 nan 8.290 nan 0.000 0.553 147 D N 1.975 122.380 120.400 0.008 0.000 2.340 147 D HA 0.422 5.062 4.640 0.000 0.000 0.220 147 D C 1.438 177.826 176.300 0.148 0.000 1.039 147 D CA 0.887 54.922 54.000 0.059 0.000 0.866 147 D CB -0.231 40.602 40.800 0.055 0.000 0.913 147 D HN 0.853 nan 8.370 nan 0.000 0.523 148 A N 1.029 123.887 122.820 0.063 0.000 2.520 148 A HA 0.398 4.718 4.320 0.000 0.000 0.245 148 A C -0.101 177.555 177.584 0.121 0.000 1.072 148 A CA 0.071 52.117 52.037 0.016 0.000 0.761 148 A CB -0.499 18.448 19.000 -0.087 0.000 1.004 148 A HN 0.200 nan 8.150 nan 0.000 0.499 149 F N -0.123 119.769 119.950 -0.096 0.000 2.711 149 F HA 0.765 5.292 4.527 0.000 0.000 0.313 149 F C -0.189 175.557 175.800 -0.089 0.000 1.141 149 F CA -0.527 57.429 58.000 -0.075 0.000 0.941 149 F CB 1.134 40.106 39.000 -0.046 0.000 1.349 149 F HN 0.519 nan 8.300 nan 0.000 0.464 150 T N -0.262 114.281 114.554 -0.017 0.000 2.824 150 T HA 0.579 4.930 4.350 0.000 0.000 0.280 150 T C -0.870 173.887 174.700 0.094 0.000 0.995 150 T CA -0.590 61.448 62.100 -0.103 0.000 1.009 150 T CB 1.464 70.339 68.868 0.011 0.000 0.955 150 T HN 0.826 nan 8.240 nan 0.000 0.452 151 D N 1.107 121.509 120.400 0.004 0.000 2.466 151 D HA 0.285 4.925 4.640 0.000 0.000 0.262 151 D C 1.440 177.822 176.300 0.138 0.000 1.177 151 D CA -0.604 53.496 54.000 0.167 0.000 1.035 151 D CB 0.532 41.406 40.800 0.123 0.000 1.105 151 D HN 0.448 nan 8.370 nan 0.000 0.551 152 S N -0.980 114.802 115.700 0.137 0.000 2.447 152 S HA -0.154 4.316 4.470 0.000 0.000 0.233 152 S C 0.953 175.609 174.600 0.093 0.000 1.006 152 S CA 0.669 58.932 58.200 0.104 0.000 0.957 152 S CB -0.360 62.893 63.200 0.088 0.000 0.773 152 S HN 0.498 nan 8.310 nan 0.000 0.507 153 D N 1.597 122.052 120.400 0.093 0.000 2.317 153 D HA 0.147 4.787 4.640 0.000 0.000 0.211 153 D C 1.452 177.816 176.300 0.108 0.000 0.966 153 D CA 0.999 55.053 54.000 0.090 0.000 0.876 153 D CB -0.238 40.612 40.800 0.084 0.000 0.927 153 D HN 0.648 nan 8.370 nan 0.000 0.519 154 G N 1.165 110.038 108.800 0.121 0.000 2.130 154 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 154 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 154 G C -0.015 175.030 174.900 0.242 0.000 0.999 154 G CA -0.436 44.764 45.100 0.167 0.000 0.686 154 G HN 0.149 nan 8.290 nan 0.000 0.515 155 N N -0.327 118.469 118.700 0.160 0.000 2.456 155 N HA 0.596 5.336 4.740 0.000 0.000 0.296 155 N C -0.207 175.265 175.510 -0.063 0.000 1.102 155 N CA -0.619 52.519 53.050 0.147 0.000 0.924 155 N CB 1.855 40.382 38.487 0.068 0.000 1.186 155 N HN 0.326 nan 8.380 nan 0.000 0.492 156 L N 1.953 123.009 121.223 -0.278 0.000 2.265 156 L HA 0.251 4.591 4.340 0.000 0.000 0.288 156 L C -0.464 176.118 176.870 -0.480 0.000 1.058 156 L CA -0.116 54.361 54.840 -0.604 0.000 0.809 156 L CB 0.441 41.777 42.059 -1.206 0.000 1.179 156 L HN 0.267 nan 8.230 nan 0.000 0.429 157 Q N 6.036 125.450 119.800 -0.643 0.000 2.360 157 Q HA 0.240 4.581 4.340 0.000 0.000 0.254 157 Q C 0.635 176.365 176.000 -0.450 0.000 0.975 157 Q CA -0.160 55.288 55.803 -0.593 0.000 0.912 157 Q CB 1.840 29.994 28.738 -0.973 0.000 1.212 157 Q HN 0.853 nan 8.270 nan 0.000 0.452 158 L N 1.029 122.091 121.223 -0.267 0.000 2.313 158 L HA -0.025 4.315 4.340 0.000 0.000 0.214 158 L C 0.951 177.767 176.870 -0.089 0.000 1.119 158 L CA 0.911 55.637 54.840 -0.190 0.000 0.809 158 L CB 0.134 42.078 42.059 -0.192 0.000 0.933 158 L HN 0.569 nan 8.230 nan 0.000 0.449 159 T N -3.897 110.630 114.554 -0.045 0.000 2.906 159 T HA 0.329 4.679 4.350 0.000 0.000 0.295 159 T C -0.310 174.460 174.700 0.116 0.000 1.075 159 T CA -1.123 60.993 62.100 0.027 0.000 1.005 159 T CB 1.844 70.717 68.868 0.009 0.000 1.136 159 T HN -0.202 nan 8.240 nan 0.000 0.498 160 K N 1.735 122.217 120.400 0.136 0.000 2.504 160 K HA 0.261 4.582 4.320 0.000 0.000 0.278 160 K C 0.186 176.880 176.600 0.157 0.000 1.025 160 K CA 0.133 56.520 56.287 0.167 0.000 1.093 160 K CB 0.000 32.538 32.500 0.064 0.000 0.873 160 K HN 0.726 nan 8.250 nan 0.000 0.483 161 V N -0.717 119.333 119.914 0.227 0.000 2.841 161 V HA 0.395 4.515 4.120 0.000 0.000 0.310 161 V C 0.221 176.393 176.094 0.129 0.000 1.090 161 V CA -1.103 61.295 62.300 0.164 0.000 0.930 161 V CB 2.004 33.930 31.823 0.171 0.000 1.014 161 V HN 0.641 nan 8.190 nan 0.000 0.425 162 S N 2.417 118.162 115.700 0.076 0.000 2.606 162 S HA 0.171 4.641 4.470 0.000 0.000 0.257 162 S C 1.597 176.231 174.600 0.056 0.000 1.327 162 S CA 0.078 58.304 58.200 0.044 0.000 0.984 162 S CB 1.077 64.296 63.200 0.031 0.000 0.941 162 S HN 1.258 nan 8.310 nan 0.000 0.576 163 S N 1.338 117.056 115.700 0.030 0.000 2.399 163 S HA -0.155 4.315 4.470 0.000 0.000 0.231 163 S C 1.989 176.617 174.600 0.046 0.000 1.022 163 S CA 1.241 59.462 58.200 0.035 0.000 0.983 163 S CB -0.714 62.495 63.200 0.014 0.000 0.803 163 S HN 0.790 nan 8.310 nan 0.000 0.480 164 S N 1.100 116.824 115.700 0.040 0.000 2.377 164 S HA 0.424 4.894 4.470 0.000 0.000 0.223 164 S C 1.560 176.189 174.600 0.049 0.000 1.030 164 S CA 0.563 58.786 58.200 0.040 0.000 0.970 164 S CB -0.430 62.789 63.200 0.030 0.000 0.830 164 S HN 1.244 nan 8.310 nan 0.000 0.473 165 G N 1.041 109.874 108.800 0.055 0.000 2.332 165 G HA2 0.024 3.985 3.960 0.000 0.000 0.216 165 G HA3 0.024 3.985 3.960 0.000 0.000 0.216 165 G C -1.034 173.901 174.900 0.058 0.000 1.041 165 G CA -0.369 44.768 45.100 0.063 0.000 0.836 165 G HN 0.419 nan 8.290 nan 0.000 0.530 166 D N 2.157 122.588 120.400 0.053 0.000 2.233 166 D HA 0.393 5.033 4.640 0.000 0.000 0.240 166 D C -2.338 173.993 176.300 0.052 0.000 1.074 166 D CA -1.081 52.948 54.000 0.047 0.000 0.838 166 D CB 2.476 43.297 40.800 0.036 0.000 1.124 166 D HN 0.130 nan 8.370 nan 0.000 0.475 167 P HA 0.029 nan 4.420 nan 0.000 0.271 167 P C -0.476 176.847 177.300 0.040 0.000 1.218 167 P CA -0.325 62.808 63.100 0.055 0.000 0.780 167 P CB 1.091 32.825 31.700 0.057 0.000 0.901 168 Q N 1.018 120.839 119.800 0.035 0.000 2.257 168 Q HA 0.541 4.881 4.340 0.000 0.000 0.262 168 Q C 0.688 176.690 176.000 0.004 0.000 0.997 168 Q CA -0.730 55.082 55.803 0.015 0.000 0.873 168 Q CB 1.470 30.213 28.738 0.009 0.000 1.312 168 Q HN 0.513 nan 8.270 nan 0.000 0.450 169 G N 0.337 109.127 108.800 -0.017 0.000 2.616 169 G HA2 0.223 4.183 3.960 0.000 0.000 0.268 169 G HA3 0.223 4.183 3.960 0.000 0.000 0.268 169 G C -0.230 174.646 174.900 -0.040 0.000 1.213 169 G CA -0.720 44.358 45.100 -0.037 0.000 0.926 169 G HN 0.873 nan 8.290 nan 0.000 0.523 170 N N -1.423 117.245 118.700 -0.053 0.000 2.705 170 N HA -0.182 4.558 4.740 0.000 0.000 0.255 170 N C -0.271 175.217 175.510 -0.037 0.000 1.008 170 N CA 0.942 53.962 53.050 -0.051 0.000 0.742 170 N CB -0.619 37.835 38.487 -0.055 0.000 0.906 170 N HN 0.547 nan 8.380 nan 0.000 0.541 171 S N -0.556 115.126 115.700 -0.029 0.000 2.568 171 S HA 0.827 5.297 4.470 0.000 0.000 0.293 171 S C -0.960 173.623 174.600 -0.028 0.000 1.089 171 S CA -0.556 57.632 58.200 -0.020 0.000 0.945 171 S CB 2.148 65.347 63.200 -0.001 0.000 1.077 171 S HN 0.297 nan 8.310 nan 0.000 0.485 172 V N 2.176 122.071 119.914 -0.031 0.000 2.932 172 V HA 0.945 5.065 4.120 0.000 0.000 0.307 172 V C -0.326 175.739 176.094 -0.048 0.000 1.147 172 V CA 0.455 62.725 62.300 -0.050 0.000 0.951 172 V CB 1.581 33.366 31.823 -0.064 0.000 1.031 172 V HN 1.277 nan 8.190 nan 0.000 0.426 173 G N 5.411 114.169 108.800 -0.070 0.000 2.732 173 G HA2 0.759 4.719 3.960 0.000 0.000 0.296 173 G HA3 0.759 4.719 3.960 0.000 0.000 0.296 173 G C -1.799 173.038 174.900 -0.105 0.000 1.448 173 G CA -0.886 44.171 45.100 -0.072 0.000 0.911 173 G HN 0.826 nan 8.290 nan 0.000 0.528 174 R N -0.375 120.068 120.500 -0.096 0.000 2.740 174 R HA 0.796 5.136 4.340 0.000 0.000 0.273 174 R C -1.179 175.062 176.300 -0.098 0.000 0.998 174 R CA -1.048 55.001 56.100 -0.085 0.000 0.900 174 R CB 2.606 32.895 30.300 -0.018 0.000 1.223 174 R HN 0.902 nan 8.270 nan 0.000 0.466 175 A N 3.001 125.741 122.820 -0.133 0.000 2.357 175 A HA 0.597 4.917 4.320 0.000 0.000 0.295 175 A C -0.824 176.733 177.584 -0.044 0.000 1.121 175 A CA -0.725 51.243 52.037 -0.115 0.000 0.742 175 A CB 0.854 19.733 19.000 -0.201 0.000 1.181 175 A HN 0.542 nan 8.150 nan 0.000 0.454 176 L N 1.786 123.017 121.223 0.014 0.000 2.331 176 L HA 0.578 4.918 4.340 0.000 0.000 0.275 176 L C -0.186 176.761 176.870 0.129 0.000 1.022 176 L CA -0.778 54.089 54.840 0.044 0.000 0.812 176 L CB 1.387 43.409 42.059 -0.061 0.000 1.257 176 L HN 0.723 nan 8.230 nan 0.000 0.435 177 F N 0.747 120.694 119.950 -0.006 0.000 2.471 177 F HA 0.043 4.570 4.527 0.000 0.000 0.353 177 F C 0.946 176.691 175.800 -0.091 0.000 1.113 177 F CA 0.027 57.910 58.000 -0.195 0.000 1.262 177 F CB 0.505 39.139 39.000 -0.611 0.000 1.146 177 F HN 0.352 nan 8.300 nan 0.000 0.578 178 Y N 4.334 124.038 120.300 -0.993 0.000 2.145 178 Y HA 0.061 4.611 4.550 0.001 0.000 0.286 178 Y C 1.220 176.851 175.900 -0.447 0.000 1.145 178 Y CA 1.420 59.155 58.100 -0.608 0.000 1.148 178 Y CB -0.543 37.587 38.460 -0.550 0.000 0.981 178 Y HN 0.571 nan 8.280 nan 0.000 0.507 179 A N 1.350 123.943 122.820 -0.379 0.000 2.401 179 A HA 0.351 4.671 4.320 0.000 0.000 0.259 179 A C -2.410 175.279 177.584 0.175 0.000 1.103 179 A CA -1.400 50.653 52.037 0.026 0.000 0.789 179 A CB -0.484 18.639 19.000 0.205 0.000 1.035 179 A HN 0.192 nan 8.150 nan 0.000 0.491 180 P HA 0.243 nan 4.420 nan 0.000 0.267 180 P C -0.769 176.827 177.300 0.493 0.000 1.200 180 P CA 0.003 63.277 63.100 0.290 0.000 0.772 180 P CB 0.620 32.452 31.700 0.221 0.000 0.855 181 V N 2.683 122.861 119.914 0.440 0.000 2.459 181 V HA 0.211 4.332 4.120 0.000 0.000 0.295 181 V C 0.049 176.229 176.094 0.143 0.000 1.029 181 V CA -0.485 62.013 62.300 0.329 0.000 0.874 181 V CB 1.217 33.192 31.823 0.254 0.000 0.985 181 V HN 0.576 nan 8.190 nan 0.000 0.438 182 H N 4.692 123.558 119.070 -0.339 0.000 2.820 182 H HA 0.342 4.898 4.556 0.000 0.000 0.278 182 H C 0.893 176.043 175.328 -0.298 0.000 1.142 182 H CA -0.486 55.054 56.048 -0.848 0.000 1.346 182 H CB 1.013 30.084 29.762 -1.151 0.000 1.438 182 H HN 0.791 nan 8.280 nan 0.000 0.473 183 I N 1.987 122.499 120.570 -0.097 0.000 3.462 183 I HA 0.241 4.411 4.170 0.000 0.000 0.290 183 I C 0.217 176.423 176.117 0.147 0.000 1.236 183 I CA -0.103 61.239 61.300 0.070 0.000 1.418 183 I CB 0.669 38.767 38.000 0.164 0.000 1.102 183 I HN 0.360 nan 8.210 nan 0.000 0.441 184 W N 2.643 123.796 121.300 -0.245 0.000 3.074 184 W HA 0.483 5.144 4.660 0.000 0.000 0.332 184 W C -1.825 174.501 176.519 -0.321 0.000 1.253 184 W CA -0.619 56.603 57.345 -0.204 0.000 1.180 184 W CB 2.057 31.488 29.460 -0.050 0.000 1.445 184 W HN 0.181 nan 8.180 nan 0.000 0.573 185 E N -0.049 119.469 120.200 -1.136 0.000 2.454 185 E HA 0.486 4.836 4.350 0.000 0.000 0.279 185 E C 0.424 176.569 176.600 -0.759 0.000 1.029 185 E CA -0.272 55.703 56.400 -0.709 0.000 0.831 185 E CB 1.334 30.734 29.700 -0.500 0.000 1.405 185 E HN 0.255 nan 8.360 nan 0.000 0.463 186 K N 0.532 120.782 120.400 -0.252 0.000 2.074 186 K HA -0.123 4.197 4.320 0.000 0.000 0.209 186 K C 1.821 178.336 176.600 -0.141 0.000 1.048 186 K CA 2.499 58.738 56.287 -0.081 0.000 0.926 186 K CB -1.098 31.402 32.500 -0.001 0.000 0.713 186 K HN 0.596 nan 8.250 nan 0.000 0.444 187 S N -0.860 114.702 115.700 -0.230 0.000 2.575 187 S HA 0.629 5.099 4.470 0.000 0.000 0.237 187 S C 0.773 175.193 174.600 -0.300 0.000 0.975 187 S CA 0.088 58.176 58.200 -0.187 0.000 0.960 187 S CB -0.215 62.920 63.200 -0.108 0.000 0.822 187 S HN 0.752 nan 8.310 nan 0.000 0.472 188 A N 0.995 123.444 122.820 -0.619 0.000 2.511 188 A HA 0.499 4.819 4.320 0.000 0.000 0.242 188 A C 1.216 178.568 177.584 -0.387 0.000 1.069 188 A CA -0.347 51.273 52.037 -0.696 0.000 0.763 188 A CB 0.216 18.407 19.000 -1.347 0.000 1.001 188 A HN 0.325 nan 8.150 nan 0.000 0.498 189 V N 2.527 122.337 119.914 -0.173 0.000 2.446 189 V HA 0.058 4.178 4.120 0.000 0.000 0.244 189 V C 0.781 176.927 176.094 0.086 0.000 1.039 189 V CA 1.827 64.117 62.300 -0.016 0.000 1.045 189 V CB 0.156 31.966 31.823 -0.022 0.000 0.681 189 V HN 0.839 nan 8.190 nan 0.000 0.459 190 V N -0.695 119.257 119.914 0.064 0.000 2.852 190 V HA 0.833 4.953 4.120 0.000 0.000 0.300 190 V C -1.327 174.851 176.094 0.140 0.000 1.205 190 V CA -0.075 62.310 62.300 0.142 0.000 0.940 190 V CB 1.684 33.536 31.823 0.048 0.000 1.047 190 V HN 0.257 nan 8.190 nan 0.000 0.429 191 A N 4.723 127.707 122.820 0.273 0.000 2.350 191 A HA 1.034 5.354 4.320 0.000 0.000 0.324 191 A C -0.196 177.504 177.584 0.192 0.000 1.118 191 A CA 0.077 52.265 52.037 0.252 0.000 0.783 191 A CB 1.880 21.153 19.000 0.454 0.000 1.236 191 A HN 2.013 nan 8.150 nan 0.000 0.457 192 S N 0.394 116.189 115.700 0.160 0.000 2.579 192 S HA 0.893 5.364 4.470 0.000 0.000 0.272 192 S C -0.816 173.892 174.600 0.181 0.000 1.141 192 S CA -0.620 57.635 58.200 0.092 0.000 0.843 192 S CB 1.324 64.497 63.200 -0.046 0.000 1.122 192 S HN 1.824 nan 8.310 nan 0.000 0.468 193 F N -0.915 119.069 119.950 0.057 0.000 2.631 193 F HA 0.847 5.375 4.527 0.000 0.000 0.308 193 F C -1.639 174.085 175.800 -0.128 0.000 1.097 193 F CA -0.797 57.129 58.000 -0.123 0.000 0.952 193 F CB 1.406 40.379 39.000 -0.046 0.000 1.307 193 F HN 0.563 nan 8.300 nan 0.000 0.450 194 D N 1.511 121.852 120.400 -0.099 0.000 2.819 194 D HA 0.643 5.284 4.640 0.000 0.000 0.232 194 D C -1.378 174.881 176.300 -0.069 0.000 1.160 194 D CA -0.447 53.498 54.000 -0.091 0.000 0.858 194 D CB 2.419 43.144 40.800 -0.125 0.000 1.610 194 D HN 0.972 nan 8.370 nan 0.000 0.481 195 A N 1.187 124.024 122.820 0.029 0.000 2.475 195 A HA 0.770 5.091 4.320 0.000 0.000 0.301 195 A C -0.812 176.803 177.584 0.053 0.000 1.059 195 A CA -0.514 51.539 52.037 0.027 0.000 0.710 195 A CB 2.036 20.916 19.000 -0.200 0.000 1.288 195 A HN 0.358 nan 8.150 nan 0.000 0.408 196 T N 1.729 116.370 114.554 0.145 0.000 2.916 196 T HA 0.705 5.056 4.350 0.000 0.000 0.298 196 T C -1.035 173.857 174.700 0.321 0.000 1.031 196 T CA -0.189 61.946 62.100 0.058 0.000 0.993 196 T CB 0.861 69.735 68.868 0.010 0.000 1.045 196 T HN 1.130 nan 8.240 nan 0.000 0.454 197 F N -0.353 119.646 119.950 0.081 0.000 2.619 197 F HA 0.810 5.338 4.527 0.000 0.000 0.308 197 F C -0.392 175.481 175.800 0.122 0.000 1.097 197 F CA -1.084 57.023 58.000 0.178 0.000 0.953 197 F CB 1.207 40.323 39.000 0.194 0.000 1.287 197 F HN 0.549 nan 8.300 nan 0.000 0.446 198 T N 0.965 115.689 114.554 0.284 0.000 2.855 198 T HA 0.824 5.174 4.350 0.000 0.000 0.281 198 T C -1.004 173.906 174.700 0.349 0.000 1.007 198 T CA -0.550 61.630 62.100 0.134 0.000 1.009 198 T CB 1.588 70.478 68.868 0.036 0.000 0.983 198 T HN 1.021 nan 8.240 nan 0.000 0.455 199 F N 1.109 121.170 119.950 0.184 0.000 2.643 199 F HA 0.866 5.393 4.527 0.000 0.000 0.314 199 F C -2.009 173.901 175.800 0.183 0.000 1.096 199 F CA -1.858 56.281 58.000 0.232 0.000 0.953 199 F CB 1.613 40.818 39.000 0.342 0.000 1.345 199 F HN 0.648 nan 8.300 nan 0.000 0.468 200 L N 3.406 124.837 121.223 0.347 0.000 2.446 200 L HA 0.607 4.947 4.340 0.000 0.000 0.268 200 L C -1.756 175.307 176.870 0.320 0.000 0.975 200 L CA -0.566 54.418 54.840 0.240 0.000 0.848 200 L CB 1.407 43.542 42.059 0.128 0.000 1.225 200 L HN 0.720 nan 8.230 nan 0.000 0.410 201 I N 5.442 126.249 120.570 0.394 0.000 2.307 201 I HA 0.383 4.553 4.170 0.000 0.000 0.289 201 I C -0.200 176.026 176.117 0.182 0.000 1.021 201 I CA -0.409 61.071 61.300 0.300 0.000 1.224 201 I CB 0.808 39.027 38.000 0.366 0.000 1.376 201 I HN 0.537 nan 8.210 nan 0.000 0.470 202 K N 4.309 124.786 120.400 0.128 0.000 2.259 202 K HA 0.707 5.027 4.320 0.000 0.000 0.249 202 K C -0.823 175.820 176.600 0.072 0.000 0.942 202 K CA -0.819 55.518 56.287 0.084 0.000 0.816 202 K CB 2.544 35.087 32.500 0.072 0.000 1.155 202 K HN 0.418 nan 8.250 nan 0.000 0.428 203 S N 1.411 117.143 115.700 0.053 0.000 2.566 203 S HA 0.307 4.777 4.470 0.000 0.000 0.273 203 S C -2.126 172.499 174.600 0.042 0.000 1.157 203 S CA -1.074 57.158 58.200 0.052 0.000 0.938 203 S CB 1.082 64.316 63.200 0.055 0.000 1.087 203 S HN 0.556 nan 8.310 nan 0.000 0.474 204 P HA 0.152 nan 4.420 nan 0.000 0.233 204 P C -0.449 176.881 177.300 0.050 0.000 1.167 204 P CA 0.248 63.373 63.100 0.042 0.000 0.770 204 P CB -0.072 31.652 31.700 0.041 0.000 0.837 205 D N 0.179 120.619 120.400 0.068 0.000 2.345 205 D HA 0.158 4.798 4.640 0.000 0.000 0.247 205 D C 1.803 178.130 176.300 0.045 0.000 1.108 205 D CA 0.070 54.124 54.000 0.089 0.000 0.894 205 D CB 0.999 41.892 40.800 0.154 0.000 1.203 205 D HN -0.054 nan 8.370 nan 0.000 0.430 206 R N 1.959 122.481 120.500 0.036 0.000 2.117 206 R HA -0.050 4.290 4.340 0.000 0.000 0.243 206 R C 1.262 177.536 176.300 -0.042 0.000 1.143 206 R CA 2.109 58.206 56.100 -0.004 0.000 0.968 206 R CB -1.394 28.904 30.300 -0.003 0.000 0.863 206 R HN 0.685 nan 8.270 nan 0.000 0.444 207 E N 1.887 122.042 120.200 -0.075 0.000 2.675 207 E HA 0.481 4.831 4.350 0.000 0.000 0.236 207 E C -2.765 173.810 176.600 -0.043 0.000 1.059 207 E CA -2.059 54.266 56.400 -0.124 0.000 0.775 207 E CB 0.811 30.350 29.700 -0.269 0.000 1.356 207 E HN 0.483 nan 8.360 nan 0.000 0.403 208 P HA 0.446 nan 4.420 nan 0.000 0.269 208 P C -0.120 177.275 177.300 0.159 0.000 1.211 208 P CA 0.417 63.570 63.100 0.089 0.000 0.781 208 P CB 1.297 33.028 31.700 0.052 0.000 0.877 209 A N 0.843 123.751 122.820 0.147 0.000 2.601 209 A HA 0.415 4.735 4.320 0.000 0.000 0.291 209 A C -0.306 177.324 177.584 0.078 0.000 1.075 209 A CA -0.414 51.700 52.037 0.128 0.000 0.671 209 A CB 0.469 19.463 19.000 -0.010 0.000 1.277 209 A HN 0.374 nan 8.150 nan 0.000 0.417 210 D N -0.648 119.787 120.400 0.058 0.000 2.388 210 D HA 0.443 5.083 4.640 0.000 0.000 0.208 210 D C 0.734 177.102 176.300 0.112 0.000 1.035 210 D CA 1.623 55.672 54.000 0.083 0.000 0.875 210 D CB 0.840 41.657 40.800 0.029 0.000 0.984 210 D HN 1.317 nan 8.370 nan 0.000 0.508 211 G N -0.256 108.597 108.800 0.089 0.000 2.361 211 G HA2 0.140 4.101 3.960 0.000 0.000 0.331 211 G HA3 0.140 4.101 3.960 0.000 0.000 0.331 211 G C -1.696 173.207 174.900 0.006 0.000 1.324 211 G CA -1.003 44.149 45.100 0.086 0.000 0.984 211 G HN 0.024 nan 8.290 nan 0.000 0.586 212 I N 0.670 121.213 120.570 -0.045 0.000 2.608 212 I HA 0.686 4.856 4.170 0.000 0.000 0.295 212 I C 0.412 176.467 176.117 -0.103 0.000 1.049 212 I CA -0.710 60.526 61.300 -0.107 0.000 1.063 212 I CB 2.701 40.617 38.000 -0.141 0.000 1.248 212 I HN 0.908 nan 8.210 nan 0.000 0.424 213 T N 2.029 116.514 114.554 -0.115 0.000 2.907 213 T HA 0.592 4.942 4.350 0.000 0.000 0.292 213 T C -1.012 173.667 174.700 -0.034 0.000 1.043 213 T CA -0.600 61.485 62.100 -0.024 0.000 1.003 213 T CB 1.866 70.734 68.868 -0.001 0.000 1.084 213 T HN 0.316 nan 8.240 nan 0.000 0.483 214 F N 4.370 124.317 119.950 -0.005 0.000 2.420 214 F HA 0.719 5.247 4.527 0.000 0.000 0.342 214 F C -1.192 174.714 175.800 0.176 0.000 1.113 214 F CA -1.526 56.483 58.000 0.016 0.000 1.059 214 F CB 0.857 39.967 39.000 0.184 0.000 1.128 214 F HN 0.745 nan 8.300 nan 0.000 0.475 215 F N 5.044 124.426 119.950 -0.947 0.000 2.643 215 F HA 0.828 5.356 4.527 0.001 0.000 0.314 215 F C -2.031 173.322 175.800 -0.745 0.000 1.096 215 F CA -1.807 55.812 58.000 -0.636 0.000 0.953 215 F CB 1.208 39.989 39.000 -0.365 0.000 1.345 215 F HN 0.277 nan 8.300 nan 0.000 0.468 216 I N 2.029 122.399 120.570 -0.333 0.000 2.499 216 I HA 0.788 4.958 4.170 0.000 0.000 0.288 216 I C -0.648 175.434 176.117 -0.058 0.000 1.048 216 I CA -0.896 60.217 61.300 -0.312 0.000 1.062 216 I CB 1.736 39.607 38.000 -0.215 0.000 1.238 216 I HN 1.049 nan 8.210 nan 0.000 0.426 217 A N 4.843 127.625 122.820 -0.063 0.000 2.569 217 A HA 0.598 4.918 4.320 0.000 0.000 0.290 217 A C -0.920 176.675 177.584 0.019 0.000 1.136 217 A CA -0.884 51.173 52.037 0.032 0.000 0.710 217 A CB 1.279 20.360 19.000 0.134 0.000 1.303 217 A HN 0.765 nan 8.150 nan 0.000 0.413 218 N N 0.598 119.320 118.700 0.035 0.000 2.294 218 N HA -0.080 4.660 4.740 0.000 0.000 0.248 218 N C 1.103 176.629 175.510 0.025 0.000 1.242 218 N CA 0.927 54.003 53.050 0.043 0.000 0.848 218 N CB 0.161 38.668 38.487 0.034 0.000 1.084 218 N HN 0.868 nan 8.380 nan 0.000 0.457 219 T N -2.237 112.338 114.554 0.035 0.000 2.849 219 T HA -0.229 4.122 4.350 0.000 0.000 0.270 219 T C 0.775 175.450 174.700 -0.042 0.000 1.066 219 T CA 1.468 63.568 62.100 0.000 0.000 1.130 219 T CB -0.328 68.541 68.868 0.003 0.000 0.864 219 T HN 0.708 nan 8.240 nan 0.000 0.481 220 D N 0.827 121.208 120.400 -0.032 0.000 2.328 220 D HA 0.059 4.700 4.640 0.000 0.000 0.221 220 D C 0.838 177.115 176.300 -0.040 0.000 1.072 220 D CA -0.077 53.895 54.000 -0.046 0.000 0.850 220 D CB -0.877 39.898 40.800 -0.041 0.000 0.922 220 D HN 0.375 nan 8.370 nan 0.000 0.516 221 T N 0.717 115.257 114.554 -0.023 0.000 2.939 221 T HA 0.192 4.542 4.350 0.000 0.000 0.312 221 T C 0.107 174.790 174.700 -0.029 0.000 1.064 221 T CA 0.349 62.440 62.100 -0.015 0.000 1.136 221 T CB 0.220 69.116 68.868 0.046 0.000 1.035 221 T HN 0.366 nan 8.240 nan 0.000 0.538 222 S N 3.860 119.529 115.700 -0.052 0.000 2.579 222 S HA 0.520 4.990 4.470 0.000 0.000 0.272 222 S C -0.404 174.138 174.600 -0.096 0.000 1.141 222 S CA -1.168 56.994 58.200 -0.062 0.000 0.843 222 S CB 0.748 63.914 63.200 -0.057 0.000 1.122 222 S HN 0.755 nan 8.310 nan 0.000 0.468 223 I N 2.431 122.941 120.570 -0.100 0.000 2.872 223 I HA 0.098 4.268 4.170 0.000 0.000 0.287 223 I C -2.063 173.992 176.117 -0.103 0.000 1.197 223 I CA -0.834 60.392 61.300 -0.124 0.000 1.390 223 I CB -0.435 37.503 38.000 -0.104 0.000 1.400 223 I HN 0.461 nan 8.210 nan 0.000 0.544 224 P HA 0.037 nan 4.420 nan 0.000 0.272 224 P C -0.311 176.953 177.300 -0.060 0.000 1.223 224 P CA -0.429 62.623 63.100 -0.080 0.000 0.784 224 P CB 0.703 32.355 31.700 -0.081 0.000 0.923 225 S N 1.622 117.297 115.700 -0.042 0.000 2.516 225 S HA 0.372 4.842 4.470 0.000 0.000 0.282 225 S C 1.262 175.845 174.600 -0.027 0.000 1.286 225 S CA 0.656 58.835 58.200 -0.034 0.000 1.066 225 S CB -1.327 61.857 63.200 -0.027 0.000 0.884 225 S HN 0.925 nan 8.310 nan 0.000 0.491 226 G N 3.086 111.869 108.800 -0.028 0.000 2.157 226 G HA2 -0.275 3.686 3.960 0.000 0.000 0.248 226 G HA3 -0.275 3.686 3.960 0.000 0.000 0.248 226 G C 0.583 175.472 174.900 -0.018 0.000 0.979 226 G CA 0.497 45.584 45.100 -0.021 0.000 0.650 226 G HN 1.739 nan 8.290 nan 0.000 0.529 227 S N 0.067 115.748 115.700 -0.031 0.000 2.710 227 S HA 0.546 5.016 4.470 0.000 0.000 0.224 227 S C 1.373 175.948 174.600 -0.040 0.000 0.948 227 S CA 0.707 58.888 58.200 -0.032 0.000 0.949 227 S CB 0.388 63.546 63.200 -0.070 0.000 0.778 227 S HN 1.524 nan 8.310 nan 0.000 0.498 228 G N 0.478 109.257 108.800 -0.036 0.000 2.684 228 G HA2 0.457 4.417 3.960 0.000 0.000 0.255 228 G HA3 0.457 4.417 3.960 0.000 0.000 0.255 228 G C 1.020 175.902 174.900 -0.031 0.000 1.219 228 G CA -0.181 44.896 45.100 -0.040 0.000 0.901 228 G HN 0.939 nan 8.290 nan 0.000 0.548 229 G N 1.054 109.831 108.800 -0.038 0.000 2.699 229 G HA2 -0.464 3.496 3.960 0.000 0.000 0.347 229 G HA3 -0.464 3.496 3.960 0.000 0.000 0.347 229 G C 1.680 176.575 174.900 -0.009 0.000 1.225 229 G CA 2.030 47.107 45.100 -0.038 0.000 0.973 229 G HN 1.342 nan 8.290 nan 0.000 0.551 230 R N 0.963 121.469 120.500 0.010 0.000 2.303 230 R HA 0.137 4.477 4.340 0.000 0.000 0.225 230 R C 2.229 178.562 176.300 0.055 0.000 1.114 230 R CA 1.824 57.957 56.100 0.055 0.000 1.007 230 R CB -0.374 29.972 30.300 0.076 0.000 0.861 230 R HN 0.516 nan 8.270 nan 0.000 0.471 231 L N 0.970 122.217 121.223 0.039 0.000 2.607 231 L HA 0.229 4.569 4.340 0.000 0.000 0.228 231 L C 0.651 177.553 176.870 0.053 0.000 1.123 231 L CA -0.092 54.791 54.840 0.072 0.000 0.890 231 L CB -0.007 42.096 42.059 0.074 0.000 1.103 231 L HN 0.194 nan 8.230 nan 0.000 0.468 232 L N 0.203 121.425 121.223 -0.001 0.000 4.625 232 L HA -0.299 4.041 4.340 0.000 0.000 0.428 232 L C 1.148 177.928 176.870 -0.150 0.000 1.129 232 L CA 0.404 55.212 54.840 -0.054 0.000 0.978 232 L CB -2.302 39.742 42.059 -0.024 0.000 2.043 232 L HN 0.551 nan 8.230 nan 0.000 0.847 233 G N -0.831 107.881 108.800 -0.148 0.000 2.148 233 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 233 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 233 G C 0.547 175.233 174.900 -0.355 0.000 0.981 233 G CA 0.484 45.456 45.100 -0.214 0.000 0.670 233 G HN 0.411 nan 8.290 nan 0.000 0.528 234 L N -2.343 118.648 121.223 -0.387 0.000 2.653 234 L HA 0.503 4.843 4.340 0.000 0.000 0.230 234 L C 0.578 176.968 176.870 -0.799 0.000 1.055 234 L CA 0.151 54.557 54.840 -0.723 0.000 0.880 234 L CB 0.269 41.771 42.059 -0.928 0.000 1.195 234 L HN 0.120 nan 8.230 nan 0.000 0.492 235 F N -0.093 119.769 119.950 -0.147 0.000 2.577 235 F HA 0.418 4.945 4.527 0.000 0.000 0.318 235 F C -1.758 173.995 175.800 -0.078 0.000 1.065 235 F CA -1.920 56.021 58.000 -0.098 0.000 0.929 235 F CB 1.012 39.966 39.000 -0.077 0.000 1.237 235 F HN -0.319 nan 8.300 nan 0.000 0.468 236 P HA 0.045 nan 4.420 nan 0.000 0.230 236 P C -0.748 176.583 177.300 0.051 0.000 1.168 236 P CA 0.968 64.099 63.100 0.053 0.000 0.793 236 P CB 0.276 31.997 31.700 0.035 0.000 0.851 237 D N -1.804 118.639 120.400 0.071 0.000 2.752 237 D HA 0.469 5.110 4.640 0.000 0.000 0.313 237 D C -0.499 175.799 176.300 -0.003 0.000 1.225 237 D CA -1.077 52.938 54.000 0.026 0.000 0.976 237 D CB 0.022 40.828 40.800 0.009 0.000 1.443 237 D HN -0.161 nan 8.370 nan 0.000 0.515 238 A N -0.245 122.556 122.820 -0.032 0.000 2.577 238 A HA 0.258 4.578 4.320 0.000 0.000 0.280 238 A C -0.022 177.503 177.584 -0.099 0.000 1.331 238 A CA -0.538 51.456 52.037 -0.072 0.000 0.935 238 A CB -1.384 17.590 19.000 -0.043 0.000 1.082 238 A HN 0.456 nan 8.150 nan 0.000 0.525 239 N N 0.000 118.641 118.700 -0.098 0.000 1.763 239 N HA 0.000 4.740 4.740 0.000 0.000 0.220 239 N CA 0.000 52.993 53.050 -0.094 0.000 0.885 239 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667