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 2jec_1_B DATA FIRST_RESID 2 DATA SEQUENCE MADTIVAVEL DSYPNTDIGD PNYPHIGIDI KSIRSKSTAR WNMQTGKVGT DATA SEQUENCE VHISYNSVAK RLSAVVSYSG SSSTTVSYDV DLNNVLPEWV RVGLSATTGL DATA SEQUENCE YKETNTILSW SFTSKLKTNS IADANSLHFS FNQFSQNPKD 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 0.000 176.306 176.300 0.009 0.000 1.140 2 M CA 0.000 55.306 55.300 0.010 0.000 0.988 2 M CB 0.000 32.608 32.600 0.014 0.000 1.302 3 A N 1.409 124.239 122.820 0.017 0.000 2.371 3 A HA 0.639 4.960 4.320 0.001 0.000 0.257 3 A C -0.063 177.531 177.584 0.018 0.000 1.089 3 A CA -0.192 51.856 52.037 0.019 0.000 0.794 3 A CB -0.100 18.923 19.000 0.039 0.000 1.029 3 A HN 1.071 nan 8.150 nan 0.000 0.488 4 D N 0.789 121.189 120.400 0.000 0.000 2.364 4 D HA 0.229 4.869 4.640 0.001 0.000 0.236 4 D C 0.065 176.375 176.300 0.017 0.000 1.221 4 D CA 1.012 55.008 54.000 -0.007 0.000 0.891 4 D CB 0.358 41.128 40.800 -0.050 0.000 1.190 4 D HN 0.429 nan 8.370 nan 0.000 0.449 5 T N 1.756 116.325 114.554 0.025 0.000 2.758 5 T HA 0.460 4.810 4.350 0.001 0.000 0.285 5 T C -0.048 174.676 174.700 0.040 0.000 0.981 5 T CA -0.643 61.486 62.100 0.049 0.000 0.965 5 T CB 0.653 69.552 68.868 0.052 0.000 0.927 5 T HN 0.103 nan 8.240 nan 0.000 0.448 6 I N 3.606 124.215 120.570 0.065 0.000 2.466 6 I HA 0.470 4.641 4.170 0.001 0.000 0.289 6 I C -0.431 175.755 176.117 0.116 0.000 1.026 6 I CA -1.021 60.300 61.300 0.035 0.000 1.078 6 I CB 1.800 39.678 38.000 -0.203 0.000 1.249 6 I HN 0.318 nan 8.210 nan 0.000 0.429 7 V N 5.178 125.148 119.914 0.094 0.000 2.487 7 V HA 0.859 4.980 4.120 0.001 0.000 0.298 7 V C 0.075 176.246 176.094 0.129 0.000 1.028 7 V CA -0.391 61.978 62.300 0.117 0.000 0.860 7 V CB 1.728 33.603 31.823 0.086 0.000 0.991 7 V HN 0.932 nan 8.190 nan 0.000 0.427 8 A N 4.414 127.336 122.820 0.169 0.000 2.515 8 A HA 0.908 5.229 4.320 0.001 0.000 0.296 8 A C -1.325 176.391 177.584 0.219 0.000 1.094 8 A CA -0.597 51.549 52.037 0.182 0.000 0.718 8 A CB 2.201 21.277 19.000 0.126 0.000 1.307 8 A HN 0.576 nan 8.150 nan 0.000 0.408 9 V N 2.233 122.314 119.914 0.278 0.000 2.357 9 V HA 0.379 4.500 4.120 0.001 0.000 0.284 9 V C -0.146 176.043 176.094 0.158 0.000 1.018 9 V CA -0.350 62.093 62.300 0.239 0.000 0.841 9 V CB 1.119 33.130 31.823 0.313 0.000 0.991 9 V HN 0.975 nan 8.190 nan 0.000 0.437 10 E N 5.832 126.079 120.200 0.078 0.000 2.191 10 E HA 0.623 4.974 4.350 0.001 0.000 0.278 10 E C -1.121 175.404 176.600 -0.124 0.000 0.972 10 E CA -0.791 55.609 56.400 -0.000 0.000 0.804 10 E CB 1.820 31.533 29.700 0.022 0.000 1.110 10 E HN 0.537 nan 8.360 nan 0.000 0.394 11 L N 3.302 124.388 121.223 -0.228 0.000 2.287 11 L HA 0.240 4.581 4.340 0.001 0.000 0.280 11 L C -0.339 176.432 176.870 -0.165 0.000 1.055 11 L CA -0.607 53.922 54.840 -0.519 0.000 0.863 11 L CB 0.562 42.073 42.059 -0.913 0.000 1.245 11 L HN 0.644 nan 8.230 nan 0.000 0.432 12 D N 1.290 121.631 120.400 -0.098 0.000 2.443 12 D HA 0.090 4.731 4.640 0.001 0.000 0.221 12 D C 1.146 177.545 176.300 0.165 0.000 1.097 12 D CA -0.176 53.774 54.000 -0.083 0.000 0.865 12 D CB 1.439 41.934 40.800 -0.508 0.000 1.034 12 D HN 0.474 nan 8.370 nan 0.000 0.511 13 S N 3.145 119.045 115.700 0.334 0.000 2.461 13 S HA -0.085 4.386 4.470 0.001 0.000 0.228 13 S C 0.659 175.378 174.600 0.198 0.000 1.005 13 S CA 0.195 58.540 58.200 0.241 0.000 0.942 13 S CB -0.126 63.198 63.200 0.206 0.000 0.776 13 S HN 0.509 nan 8.310 nan 0.000 0.514 14 Y N 2.921 123.279 120.300 0.096 0.000 2.326 14 Y HA 0.535 5.086 4.550 0.001 0.000 0.331 14 Y C -3.192 172.786 175.900 0.129 0.000 0.962 14 Y CA -2.898 55.264 58.100 0.104 0.000 1.167 14 Y CB 1.587 40.118 38.460 0.118 0.000 1.148 14 Y HN -0.007 nan 8.280 nan 0.000 0.463 15 P HA 0.145 nan 4.420 nan 0.000 0.269 15 P C -1.381 175.700 177.300 -0.365 0.000 1.263 15 P CA 0.165 63.101 63.100 -0.274 0.000 0.813 15 P CB 0.190 31.732 31.700 -0.263 0.000 0.868 16 N N 1.280 119.932 118.700 -0.080 0.000 2.949 16 N HA 0.076 4.817 4.740 0.001 0.000 0.243 16 N C 1.205 176.693 175.510 -0.038 0.000 1.113 16 N CA -0.284 52.769 53.050 0.006 0.000 0.980 16 N CB 0.103 38.661 38.487 0.119 0.000 1.256 16 N HN 0.322 nan 8.380 nan 0.000 0.508 17 T N -2.508 112.000 114.554 -0.077 0.000 3.007 17 T HA -0.150 4.201 4.350 0.001 0.000 0.270 17 T C 1.294 175.962 174.700 -0.054 0.000 1.107 17 T CA 0.909 62.958 62.100 -0.086 0.000 1.118 17 T CB -0.087 68.727 68.868 -0.092 0.000 0.889 17 T HN 0.215 nan 8.240 nan 0.000 0.506 18 D N 2.100 122.484 120.400 -0.026 0.000 2.133 18 D HA -0.085 4.555 4.640 0.001 0.000 0.195 18 D C 1.410 177.695 176.300 -0.024 0.000 0.997 18 D CA 1.490 55.481 54.000 -0.015 0.000 0.840 18 D CB -0.257 40.548 40.800 0.007 0.000 0.947 18 D HN 0.797 nan 8.370 nan 0.000 0.452 19 I N -4.687 115.868 120.570 -0.025 0.000 3.816 19 I HA 0.517 4.687 4.170 0.001 0.000 0.334 19 I C 1.073 177.155 176.117 -0.057 0.000 1.551 19 I CA -0.040 61.238 61.300 -0.036 0.000 1.153 19 I CB 0.567 38.552 38.000 -0.024 0.000 1.197 19 I HN 0.052 nan 8.210 nan 0.000 0.439 20 G N 0.372 109.130 108.800 -0.070 0.000 2.176 20 G HA2 -0.258 3.703 3.960 0.001 0.000 0.253 20 G HA3 -0.258 3.703 3.960 0.001 0.000 0.253 20 G C -0.091 174.722 174.900 -0.146 0.000 0.979 20 G CA 0.154 45.196 45.100 -0.097 0.000 0.641 20 G HN 0.506 nan 8.290 nan 0.000 0.530 21 D N 2.188 122.502 120.400 -0.143 0.000 2.506 21 D HA 0.328 4.969 4.640 0.001 0.000 0.234 21 D C -1.218 174.851 176.300 -0.385 0.000 1.143 21 D CA -0.320 53.521 54.000 -0.265 0.000 0.871 21 D CB 0.887 41.625 40.800 -0.103 0.000 1.190 21 D HN 0.289 nan 8.370 nan 0.000 0.459 22 P HA 0.018 nan 4.420 nan 0.000 0.272 22 P C -0.145 176.722 177.300 -0.721 0.000 1.240 22 P CA -0.339 62.334 63.100 -0.711 0.000 0.791 22 P CB 0.597 31.656 31.700 -1.067 0.000 0.978 23 N N 0.735 119.093 118.700 -0.571 0.000 3.111 23 N HA 0.058 4.798 4.740 0.001 0.000 0.302 23 N C -0.956 174.484 175.510 -0.116 0.000 1.317 23 N CA -0.381 52.509 53.050 -0.267 0.000 1.151 23 N CB -0.554 37.880 38.487 -0.089 0.000 1.456 23 N HN 0.338 nan 8.380 nan 0.000 0.547 24 Y N -3.409 116.902 120.300 0.017 0.000 2.662 24 Y HA 0.488 5.038 4.550 0.001 0.000 0.334 24 Y C -3.107 172.905 175.900 0.187 0.000 1.185 24 Y CA -2.735 55.398 58.100 0.056 0.000 1.074 24 Y CB -0.069 38.422 38.460 0.053 0.000 1.330 24 Y HN -0.027 nan 8.280 nan 0.000 0.458 25 P HA 0.129 nan 4.420 nan 0.000 0.265 25 P C -0.854 176.799 177.300 0.588 0.000 1.187 25 P CA 0.857 64.138 63.100 0.302 0.000 0.766 25 P CB 0.182 31.869 31.700 -0.022 0.000 0.820 26 H N 1.284 120.663 119.070 0.514 0.000 3.037 26 H HA 0.510 5.067 4.556 0.001 0.000 0.355 26 H C -1.398 174.137 175.328 0.345 0.000 1.263 26 H CA -1.115 55.210 56.048 0.461 0.000 1.129 26 H CB 0.948 30.879 29.762 0.282 0.000 1.861 26 H HN 0.303 nan 8.280 nan 0.000 0.546 27 I N 1.303 122.025 120.570 0.254 0.000 2.359 27 I HA 0.618 4.789 4.170 0.001 0.000 0.294 27 I C -0.282 175.927 176.117 0.154 0.000 0.987 27 I CA -0.233 61.084 61.300 0.028 0.000 1.225 27 I CB 1.103 39.055 38.000 -0.080 0.000 1.366 27 I HN 0.830 nan 8.210 nan 0.000 0.466 28 G N 7.181 116.051 108.800 0.116 0.000 2.619 28 G HA2 0.629 4.590 3.960 0.001 0.000 0.296 28 G HA3 0.629 4.590 3.960 0.001 0.000 0.296 28 G C -1.429 173.533 174.900 0.103 0.000 1.334 28 G CA -0.626 44.566 45.100 0.154 0.000 0.934 28 G HN 0.551 nan 8.290 nan 0.000 0.476 29 I N 1.480 122.094 120.570 0.072 0.000 2.330 29 I HA 0.266 4.437 4.170 0.001 0.000 0.289 29 I C -1.064 175.051 176.117 -0.004 0.000 1.001 29 I CA -0.714 60.625 61.300 0.064 0.000 1.193 29 I CB 1.850 39.900 38.000 0.083 0.000 1.345 29 I HN 0.201 nan 8.210 nan 0.000 0.461 30 D N 7.848 128.284 120.400 0.061 0.000 2.344 30 D HA 0.435 5.075 4.640 0.001 0.000 0.239 30 D C -0.403 175.952 176.300 0.092 0.000 1.064 30 D CA -0.165 53.870 54.000 0.058 0.000 0.829 30 D CB 2.213 43.115 40.800 0.169 0.000 1.129 30 D HN 0.151 nan 8.370 nan 0.000 0.506 31 I N 2.411 122.993 120.570 0.021 0.000 2.437 31 I HA 0.150 4.320 4.170 0.001 0.000 0.279 31 I C 0.710 176.869 176.117 0.070 0.000 1.028 31 I CA -0.540 60.801 61.300 0.069 0.000 1.142 31 I CB 0.756 38.788 38.000 0.054 0.000 1.266 31 I HN 0.462 nan 8.210 nan 0.000 0.461 32 K N 1.587 122.097 120.400 0.182 0.000 3.407 32 K HA -0.189 4.131 4.320 0.001 0.000 0.312 32 K C 0.259 176.861 176.600 0.004 0.000 1.302 32 K CA 1.082 57.494 56.287 0.208 0.000 0.931 32 K CB -0.902 31.664 32.500 0.110 0.000 1.257 32 K HN 0.610 nan 8.250 nan 0.000 0.454 33 S N -0.809 114.695 115.700 -0.328 0.000 2.535 33 S HA 0.433 4.903 4.470 0.001 0.000 0.272 33 S C 0.210 174.203 174.600 -1.012 0.000 1.149 33 S CA -0.799 56.909 58.200 -0.821 0.000 0.888 33 S CB 1.570 64.546 63.200 -0.372 0.000 1.110 33 S HN 0.166 nan 8.310 nan 0.000 0.463 34 I N 3.411 123.229 120.570 -1.254 0.000 2.454 34 I HA 0.098 4.269 4.170 0.001 0.000 0.254 34 I C 1.064 177.045 176.117 -0.225 0.000 1.156 34 I CA 1.208 62.198 61.300 -0.516 0.000 1.433 34 I CB -0.145 37.690 38.000 -0.276 0.000 1.082 34 I HN 0.591 nan 8.210 nan 0.000 0.432 35 R N 1.261 121.612 120.500 -0.248 0.000 2.351 35 R HA 0.198 4.539 4.340 0.001 0.000 0.321 35 R C 0.346 176.563 176.300 -0.139 0.000 1.182 35 R CA -0.132 55.877 56.100 -0.152 0.000 1.011 35 R CB -0.346 29.868 30.300 -0.143 0.000 1.048 35 R HN 0.179 nan 8.270 nan 0.000 0.490 36 S N 2.929 118.576 115.700 -0.090 0.000 2.558 36 S HA -0.029 4.442 4.470 0.001 0.000 0.293 36 S C 1.199 175.707 174.600 -0.153 0.000 1.292 36 S CA -0.227 57.921 58.200 -0.086 0.000 1.063 36 S CB 0.677 63.874 63.200 -0.003 0.000 0.831 36 S HN 0.455 nan 8.310 nan 0.000 0.499 37 K N 1.067 121.302 120.400 -0.276 0.000 2.288 37 K HA 0.109 4.430 4.320 0.001 0.000 0.201 37 K C 0.692 177.112 176.600 -0.300 0.000 1.048 37 K CA 0.510 56.520 56.287 -0.461 0.000 0.956 37 K CB -0.007 31.765 32.500 -1.214 0.000 0.746 37 K HN 0.472 nan 8.250 nan 0.000 0.461 38 S N -0.037 115.559 115.700 -0.173 0.000 2.543 38 S HA 0.363 4.833 4.470 0.001 0.000 0.273 38 S C -1.093 173.531 174.600 0.041 0.000 1.152 38 S CA -0.665 57.530 58.200 -0.008 0.000 0.910 38 S CB 1.521 64.773 63.200 0.087 0.000 1.105 38 S HN 0.288 nan 8.310 nan 0.000 0.465 39 T N 0.757 115.356 114.554 0.075 0.000 2.883 39 T HA 0.946 5.297 4.350 0.001 0.000 0.296 39 T C -0.659 174.145 174.700 0.172 0.000 1.117 39 T CA -0.568 61.612 62.100 0.134 0.000 1.006 39 T CB 1.597 70.513 68.868 0.081 0.000 1.191 39 T HN 1.230 nan 8.240 nan 0.000 0.508 40 A N 1.235 124.200 122.820 0.242 0.000 2.572 40 A HA 0.791 5.112 4.320 0.001 0.000 0.295 40 A C -0.381 177.421 177.584 0.364 0.000 1.072 40 A CA -1.073 51.111 52.037 0.245 0.000 0.691 40 A CB 1.600 20.702 19.000 0.170 0.000 1.291 40 A HN 1.077 nan 8.150 nan 0.000 0.404 41 R N 0.862 121.533 120.500 0.285 0.000 2.489 41 R HA 0.181 4.522 4.340 0.001 0.000 0.287 41 R C -1.212 175.294 176.300 0.345 0.000 1.053 41 R CA -0.073 56.183 56.100 0.261 0.000 1.036 41 R CB 0.401 30.531 30.300 -0.284 0.000 0.966 41 R HN 0.717 nan 8.270 nan 0.000 0.432 42 W N 6.902 128.330 121.300 0.213 0.000 2.329 42 W HA 0.287 4.948 4.660 0.001 0.000 0.312 42 W C -1.175 175.440 176.519 0.161 0.000 1.054 42 W CA -1.413 56.039 57.345 0.178 0.000 1.245 42 W CB 0.742 30.305 29.460 0.171 0.000 1.255 42 W HN 0.504 nan 8.180 nan 0.000 0.436 43 N N 7.859 126.689 118.700 0.217 0.000 2.555 43 N HA 0.102 4.843 4.740 0.001 0.000 0.244 43 N C 0.124 175.542 175.510 -0.153 0.000 1.114 43 N CA 0.051 53.099 53.050 -0.004 0.000 0.963 43 N CB 0.437 38.953 38.487 0.049 0.000 1.276 43 N HN 0.373 nan 8.380 nan 0.000 0.510 44 M N 1.185 120.471 119.600 -0.523 0.000 2.248 44 M HA 0.015 4.496 4.480 0.001 0.000 0.337 44 M C 0.527 176.600 176.300 -0.378 0.000 1.121 44 M CA 0.649 55.577 55.300 -0.619 0.000 1.155 44 M CB 0.442 32.576 32.600 -0.778 0.000 1.514 44 M HN 0.162 nan 8.290 nan 0.000 0.452 45 Q N 1.892 121.411 119.800 -0.469 0.000 2.788 45 Q HA 0.232 4.572 4.340 0.001 0.000 0.261 45 Q C -0.788 175.091 176.000 -0.201 0.000 1.029 45 Q CA -0.342 55.163 55.803 -0.496 0.000 0.848 45 Q CB 0.732 28.919 28.738 -0.919 0.000 1.185 45 Q HN 0.622 nan 8.270 nan 0.000 0.482 46 T N 0.575 115.068 114.554 -0.101 0.000 2.905 46 T HA 0.116 4.467 4.350 0.001 0.000 0.299 46 T C 1.320 176.027 174.700 0.011 0.000 1.024 46 T CA 1.503 63.605 62.100 0.004 0.000 1.151 46 T CB 0.487 69.344 68.868 -0.017 0.000 0.987 46 T HN 0.933 nan 8.240 nan 0.000 0.535 47 G N 2.370 111.210 108.800 0.066 0.000 2.176 47 G HA2 -0.201 3.760 3.960 0.001 0.000 0.253 47 G HA3 -0.201 3.760 3.960 0.001 0.000 0.253 47 G C 0.047 174.976 174.900 0.049 0.000 0.979 47 G CA -0.157 44.973 45.100 0.051 0.000 0.641 47 G HN 0.594 nan 8.290 nan 0.000 0.530 48 K N 0.313 120.750 120.400 0.061 0.000 2.259 48 K HA 0.666 4.987 4.320 0.001 0.000 0.249 48 K C 0.139 176.820 176.600 0.136 0.000 0.942 48 K CA -0.888 55.442 56.287 0.072 0.000 0.816 48 K CB 2.424 34.929 32.500 0.008 0.000 1.155 48 K HN 0.112 nan 8.250 nan 0.000 0.428 49 V N 1.999 121.956 119.914 0.071 0.000 2.470 49 V HA 0.241 4.362 4.120 0.001 0.000 0.276 49 V C 0.930 176.900 176.094 -0.207 0.000 1.040 49 V CA -0.119 62.137 62.300 -0.073 0.000 1.008 49 V CB 0.649 32.444 31.823 -0.046 0.000 0.990 49 V HN 0.848 nan 8.190 nan 0.000 0.477 50 G N 3.567 111.869 108.800 -0.831 0.000 2.509 50 G HA2 0.672 4.632 3.960 0.001 0.000 0.328 50 G HA3 0.672 4.632 3.960 0.001 0.000 0.328 50 G C -0.612 173.701 174.900 -0.977 0.000 1.194 50 G CA -0.428 43.880 45.100 -1.320 0.000 0.967 50 G HN 0.586 nan 8.290 nan 0.000 0.488 51 T N -0.267 113.944 114.554 -0.573 0.000 2.881 51 T HA 0.517 4.868 4.350 0.001 0.000 0.290 51 T C -0.754 173.714 174.700 -0.386 0.000 1.000 51 T CA -0.279 61.588 62.100 -0.388 0.000 0.978 51 T CB 1.855 70.540 68.868 -0.305 0.000 0.997 51 T HN 0.358 nan 8.240 nan 0.000 0.443 52 V N 3.547 123.086 119.914 -0.625 0.000 2.540 52 V HA 0.476 4.597 4.120 0.001 0.000 0.302 52 V C -0.921 174.791 176.094 -0.638 0.000 1.035 52 V CA -0.865 61.035 62.300 -0.666 0.000 0.873 52 V CB 1.505 32.685 31.823 -1.071 0.000 0.992 52 V HN 0.911 nan 8.190 nan 0.000 0.428 53 H N 4.236 123.187 119.070 -0.198 0.000 2.505 53 H HA 0.737 5.294 4.556 0.001 0.000 0.338 53 H C -0.724 174.555 175.328 -0.082 0.000 1.057 53 H CA -0.365 55.610 56.048 -0.121 0.000 1.202 53 H CB 1.749 31.456 29.762 -0.092 0.000 1.466 53 H HN 0.523 nan 8.280 nan 0.000 0.499 54 I N 2.243 122.844 120.570 0.051 0.000 2.608 54 I HA 0.477 4.647 4.170 0.001 0.000 0.295 54 I C -0.544 175.582 176.117 0.016 0.000 1.049 54 I CA -0.597 60.741 61.300 0.063 0.000 1.063 54 I CB 1.955 40.016 38.000 0.101 0.000 1.248 54 I HN 0.642 nan 8.210 nan 0.000 0.424 55 S N 4.475 120.145 115.700 -0.051 0.000 2.556 55 S HA 0.751 5.221 4.470 0.001 0.000 0.271 55 S C -1.455 172.972 174.600 -0.289 0.000 1.135 55 S CA -0.781 57.283 58.200 -0.227 0.000 0.858 55 S CB 2.201 65.305 63.200 -0.160 0.000 1.114 55 S HN 0.666 nan 8.310 nan 0.000 0.468 56 Y N 1.761 121.641 120.300 -0.700 0.000 2.521 56 Y HA 0.591 5.142 4.550 0.001 0.000 0.332 56 Y C -1.637 174.036 175.900 -0.378 0.000 1.121 56 Y CA -0.434 57.347 58.100 -0.532 0.000 1.037 56 Y CB 1.464 39.520 38.460 -0.674 0.000 1.330 56 Y HN 1.198 nan 8.280 nan 0.000 0.452 57 N N 0.268 118.421 118.700 -0.911 0.000 2.357 57 N HA 0.372 5.113 4.740 0.001 0.000 0.284 57 N C -0.595 174.336 175.510 -0.965 0.000 1.236 57 N CA -0.251 52.383 53.050 -0.693 0.000 0.774 57 N CB 1.937 40.232 38.487 -0.320 0.000 1.534 57 N HN 0.434 nan 8.380 nan 0.000 0.478 58 S N -0.434 115.021 115.700 -0.407 0.000 2.527 58 S HA 0.011 4.482 4.470 0.001 0.000 0.222 58 S C 1.125 175.641 174.600 -0.140 0.000 0.985 58 S CA 0.396 58.478 58.200 -0.196 0.000 0.921 58 S CB -0.355 62.901 63.200 0.093 0.000 0.772 58 S HN 0.364 nan 8.310 nan 0.000 0.529 59 V N 1.920 121.747 119.914 -0.145 0.000 2.374 59 V HA 0.129 4.249 4.120 0.001 0.000 0.241 59 V C 3.088 179.102 176.094 -0.133 0.000 1.034 59 V CA 1.383 63.627 62.300 -0.095 0.000 1.037 59 V CB -1.326 30.458 31.823 -0.065 0.000 0.682 59 V HN 0.591 nan 8.190 nan 0.000 0.463 60 A N -0.968 121.737 122.820 -0.191 0.000 1.933 60 A HA -0.172 4.149 4.320 0.001 0.000 0.218 60 A C 1.398 178.870 177.584 -0.188 0.000 1.175 60 A CA 1.430 53.359 52.037 -0.179 0.000 0.628 60 A CB -0.416 18.469 19.000 -0.192 0.000 0.814 60 A HN 0.590 nan 8.150 nan 0.000 0.444 61 K N -1.678 118.542 120.400 -0.301 0.000 3.071 61 K HA -0.196 4.125 4.320 0.001 0.000 0.265 61 K C 0.015 176.608 176.600 -0.011 0.000 1.060 61 K CA 1.053 57.252 56.287 -0.148 0.000 0.767 61 K CB -1.316 31.160 32.500 -0.040 0.000 1.241 61 K HN 0.672 nan 8.250 nan 0.000 0.486 62 R N 1.423 121.882 120.500 -0.069 0.000 2.435 62 R HA 0.289 4.630 4.340 0.001 0.000 0.308 62 R C -1.045 175.349 176.300 0.157 0.000 0.975 62 R CA -0.831 55.293 56.100 0.039 0.000 0.867 62 R CB 0.808 31.093 30.300 -0.025 0.000 1.171 62 R HN 0.115 nan 8.270 nan 0.000 0.470 63 L N 3.227 124.628 121.223 0.296 0.000 2.290 63 L HA 0.444 4.785 4.340 0.001 0.000 0.284 63 L C -1.087 175.896 176.870 0.188 0.000 1.078 63 L CA 0.667 55.686 54.840 0.298 0.000 0.815 63 L CB 1.565 43.808 42.059 0.307 0.000 1.162 63 L HN 0.605 nan 8.230 nan 0.000 0.435 64 S N 3.311 119.087 115.700 0.127 0.000 2.570 64 S HA 0.969 5.440 4.470 0.001 0.000 0.286 64 S C -0.971 173.683 174.600 0.090 0.000 1.099 64 S CA -0.343 57.913 58.200 0.093 0.000 0.913 64 S CB 1.870 65.095 63.200 0.042 0.000 1.085 64 S HN 0.960 nan 8.310 nan 0.000 0.480 65 A N 1.097 123.965 122.820 0.080 0.000 2.515 65 A HA 0.886 5.207 4.320 0.001 0.000 0.298 65 A C -1.421 176.184 177.584 0.036 0.000 1.059 65 A CA -0.785 51.288 52.037 0.061 0.000 0.698 65 A CB 1.661 20.704 19.000 0.072 0.000 1.289 65 A HN 0.887 nan 8.150 nan 0.000 0.404 66 V N 1.729 121.655 119.914 0.020 0.000 2.760 66 V HA 0.780 4.901 4.120 0.001 0.000 0.309 66 V C -1.372 174.701 176.094 -0.036 0.000 1.077 66 V CA -0.504 61.807 62.300 0.018 0.000 0.910 66 V CB 1.741 33.592 31.823 0.047 0.000 1.008 66 V HN 1.501 nan 8.190 nan 0.000 0.424 67 V N 6.602 126.486 119.914 -0.049 0.000 2.604 67 V HA 0.990 5.110 4.120 0.001 0.000 0.305 67 V C -0.271 175.802 176.094 -0.035 0.000 1.043 67 V CA 0.657 62.890 62.300 -0.112 0.000 0.888 67 V CB 2.238 33.918 31.823 -0.237 0.000 0.995 67 V HN 1.441 nan 8.190 nan 0.000 0.429 68 S N 5.288 120.907 115.700 -0.135 0.000 2.596 68 S HA 0.812 5.282 4.470 0.001 0.000 0.270 68 S C -1.631 172.783 174.600 -0.310 0.000 1.155 68 S CA -0.698 57.458 58.200 -0.073 0.000 0.827 68 S CB 1.799 65.009 63.200 0.017 0.000 1.130 68 S HN 0.662 nan 8.310 nan 0.000 0.467 69 Y N -0.125 120.211 120.300 0.059 0.000 2.576 69 Y HA 0.635 5.185 4.550 0.001 0.000 0.346 69 Y C 0.698 176.608 175.900 0.016 0.000 1.018 69 Y CA -0.999 57.111 58.100 0.017 0.000 1.050 69 Y CB 1.825 40.306 38.460 0.036 0.000 1.280 69 Y HN 0.744 nan 8.280 nan 0.000 0.474 70 S N 1.170 116.964 115.700 0.156 0.000 2.575 70 S HA 0.266 4.737 4.470 0.001 0.000 0.295 70 S C 0.999 175.656 174.600 0.094 0.000 1.267 70 S CA 1.241 59.498 58.200 0.095 0.000 1.074 70 S CB -0.355 62.885 63.200 0.067 0.000 0.829 70 S HN 1.184 nan 8.310 nan 0.000 0.497 71 G N 3.217 112.059 108.800 0.070 0.000 2.168 71 G HA2 -0.242 3.719 3.960 0.001 0.000 0.257 71 G HA3 -0.242 3.719 3.960 0.001 0.000 0.257 71 G C 0.125 175.065 174.900 0.066 0.000 0.997 71 G CA 0.393 45.527 45.100 0.056 0.000 0.708 71 G HN 0.701 nan 8.290 nan 0.000 0.520 72 S N -1.216 114.544 115.700 0.102 0.000 2.648 72 S HA 0.751 5.222 4.470 0.001 0.000 0.305 72 S C 0.320 174.988 174.600 0.113 0.000 1.094 72 S CA 0.160 58.429 58.200 0.116 0.000 0.983 72 S CB 1.815 65.128 63.200 0.188 0.000 1.101 72 S HN 1.030 nan 8.310 nan 0.000 0.514 73 S N 1.799 117.563 115.700 0.106 0.000 2.549 73 S HA 0.346 4.817 4.470 0.001 0.000 0.279 73 S C 0.280 174.961 174.600 0.133 0.000 1.321 73 S CA -0.592 57.666 58.200 0.096 0.000 1.054 73 S CB -0.049 63.197 63.200 0.076 0.000 0.899 73 S HN 0.766 nan 8.310 nan 0.000 0.497 74 S N 3.941 119.705 115.700 0.106 0.000 2.632 74 S HA 0.591 5.062 4.470 0.001 0.000 0.271 74 S C -0.239 174.429 174.600 0.114 0.000 1.260 74 S CA -0.581 57.686 58.200 0.112 0.000 1.010 74 S CB 1.117 64.361 63.200 0.074 0.000 0.965 74 S HN 0.719 nan 8.310 nan 0.000 0.534 75 T N 2.364 116.993 114.554 0.126 0.000 2.807 75 T HA 0.584 4.935 4.350 0.001 0.000 0.279 75 T C -0.574 174.175 174.700 0.082 0.000 0.993 75 T CA -0.439 61.734 62.100 0.121 0.000 0.970 75 T CB 1.585 70.565 68.868 0.186 0.000 0.950 75 T HN 0.737 nan 8.240 nan 0.000 0.441 76 T N 2.286 116.886 114.554 0.075 0.000 2.888 76 T HA 0.733 5.084 4.350 0.001 0.000 0.284 76 T C -0.987 173.759 174.700 0.078 0.000 1.017 76 T CA -0.562 61.576 62.100 0.062 0.000 1.022 76 T CB 1.796 70.694 68.868 0.050 0.000 1.013 76 T HN 0.418 nan 8.240 nan 0.000 0.465 77 V N 1.787 121.748 119.914 0.079 0.000 2.888 77 V HA 0.785 4.906 4.120 0.001 0.000 0.309 77 V C -1.208 174.952 176.094 0.111 0.000 1.114 77 V CA -0.271 62.089 62.300 0.100 0.000 0.940 77 V CB 2.498 34.388 31.823 0.111 0.000 1.021 77 V HN 0.945 nan 8.190 nan 0.000 0.426 78 S N 4.194 119.972 115.700 0.131 0.000 2.564 78 S HA 0.792 5.263 4.470 0.001 0.000 0.274 78 S C -2.039 172.705 174.600 0.240 0.000 1.124 78 S CA -0.441 57.851 58.200 0.152 0.000 0.869 78 S CB 1.926 65.186 63.200 0.100 0.000 1.105 78 S HN 0.821 nan 8.310 nan 0.000 0.472 79 Y N 1.228 121.577 120.300 0.082 0.000 2.441 79 Y HA 0.410 4.960 4.550 0.001 0.000 0.334 79 Y C -1.792 174.161 175.900 0.089 0.000 1.061 79 Y CA -0.970 57.177 58.100 0.078 0.000 1.032 79 Y CB 1.223 39.732 38.460 0.082 0.000 1.266 79 Y HN 0.533 nan 8.280 nan 0.000 0.441 80 D N 4.698 124.832 120.400 -0.443 0.000 2.316 80 D HA 0.470 5.111 4.640 0.001 0.000 0.245 80 D C -1.130 174.867 176.300 -0.504 0.000 1.171 80 D CA 0.432 54.232 54.000 -0.334 0.000 0.856 80 D CB 1.634 42.300 40.800 -0.224 0.000 1.090 80 D HN 0.378 nan 8.370 nan 0.000 0.476 81 V N 2.218 122.028 119.914 -0.173 0.000 3.000 81 V HA 0.217 4.338 4.120 0.001 0.000 0.300 81 V C -1.738 174.403 176.094 0.077 0.000 1.251 81 V CA -0.915 61.342 62.300 -0.071 0.000 0.972 81 V CB 2.581 34.456 31.823 0.087 0.000 1.065 81 V HN 0.348 nan 8.190 nan 0.000 0.431 82 D N 5.125 125.547 120.400 0.035 0.000 2.393 82 D HA 0.270 4.911 4.640 0.001 0.000 0.232 82 D C 1.136 177.432 176.300 -0.008 0.000 1.192 82 D CA -0.009 54.016 54.000 0.042 0.000 0.882 82 D CB 1.038 41.818 40.800 -0.034 0.000 1.038 82 D HN 0.584 nan 8.370 nan 0.000 0.499 83 L N 3.132 124.330 121.223 -0.040 0.000 2.450 83 L HA -0.121 4.220 4.340 0.001 0.000 0.224 83 L C 1.546 178.346 176.870 -0.116 0.000 1.149 83 L CA 0.392 55.147 54.840 -0.142 0.000 0.816 83 L CB -0.271 41.556 42.059 -0.387 0.000 0.932 83 L HN 0.362 nan 8.230 nan 0.000 0.449 84 N N -0.101 118.488 118.700 -0.186 0.000 2.459 84 N HA -0.105 4.635 4.740 0.001 0.000 0.181 84 N C 1.228 176.662 175.510 -0.127 0.000 1.046 84 N CA 0.608 53.516 53.050 -0.236 0.000 0.904 84 N CB -0.313 37.824 38.487 -0.583 0.000 0.964 84 N HN 0.363 nan 8.380 nan 0.000 0.444 85 N N 0.407 119.055 118.700 -0.086 0.000 2.459 85 N HA -0.024 4.716 4.740 0.001 0.000 0.181 85 N C 1.562 177.070 175.510 -0.003 0.000 1.046 85 N CA 0.408 53.438 53.050 -0.033 0.000 0.904 85 N CB 0.293 38.771 38.487 -0.015 0.000 0.964 85 N HN 0.141 nan 8.380 nan 0.000 0.444 86 V N -0.416 119.496 119.914 -0.004 0.000 2.743 86 V HA 0.220 4.341 4.120 0.001 0.000 0.237 86 V C 0.960 177.069 176.094 0.026 0.000 1.113 86 V CA 0.324 62.637 62.300 0.022 0.000 1.141 86 V CB 0.226 32.068 31.823 0.032 0.000 0.873 86 V HN -0.019 nan 8.190 nan 0.000 0.486 87 L N 2.409 123.640 121.223 0.012 0.000 2.343 87 L HA 0.459 4.799 4.340 0.001 0.000 0.275 87 L C -2.187 174.716 176.870 0.055 0.000 1.056 87 L CA -1.730 53.129 54.840 0.031 0.000 0.804 87 L CB 1.469 43.540 42.059 0.020 0.000 1.203 87 L HN 0.146 nan 8.230 nan 0.000 0.440 88 P HA 0.090 nan 4.420 nan 0.000 0.274 88 P C -0.151 177.244 177.300 0.159 0.000 1.256 88 P CA -0.328 62.848 63.100 0.126 0.000 0.795 88 P CB 0.783 32.566 31.700 0.138 0.000 1.038 89 E N -0.436 119.889 120.200 0.208 0.000 2.150 89 E HA -0.113 4.238 4.350 0.001 0.000 0.193 89 E C -0.132 176.541 176.600 0.121 0.000 0.985 89 E CA 1.226 57.748 56.400 0.202 0.000 0.814 89 E CB -0.020 29.830 29.700 0.249 0.000 0.752 89 E HN 0.480 nan 8.360 nan 0.000 0.466 90 W N 0.929 122.351 121.300 0.202 0.000 2.529 90 W HA 0.348 5.008 4.660 0.001 0.000 0.321 90 W C -0.324 176.245 176.519 0.083 0.000 1.047 90 W CA -0.753 56.680 57.345 0.146 0.000 1.216 90 W CB 1.429 30.919 29.460 0.050 0.000 1.357 90 W HN -0.268 nan 8.180 nan 0.000 0.489 91 V N 0.443 120.530 119.914 0.288 0.000 3.130 91 V HA 0.683 4.803 4.120 0.001 0.000 0.310 91 V C -0.630 175.517 176.094 0.088 0.000 1.158 91 V CA -1.848 60.531 62.300 0.131 0.000 1.029 91 V CB 2.075 33.923 31.823 0.042 0.000 1.057 91 V HN 0.563 nan 8.190 nan 0.000 0.436 92 R N 0.535 121.023 120.500 -0.020 0.000 2.604 92 R HA 0.820 5.160 4.340 0.001 0.000 0.287 92 R C -0.784 175.363 176.300 -0.256 0.000 0.970 92 R CA -0.591 55.456 56.100 -0.088 0.000 0.946 92 R CB 2.160 32.399 30.300 -0.103 0.000 1.127 92 R HN 0.965 nan 8.270 nan 0.000 0.473 93 V N -0.897 118.851 119.914 -0.278 0.000 2.630 93 V HA 0.990 5.111 4.120 0.001 0.000 0.305 93 V C 0.109 176.008 176.094 -0.326 0.000 1.046 93 V CA -0.406 61.618 62.300 -0.460 0.000 0.934 93 V CB 1.592 33.115 31.823 -0.500 0.000 1.003 93 V HN 0.897 nan 8.190 nan 0.000 0.451 94 G N 2.277 110.632 108.800 -0.742 0.000 2.608 94 G HA2 0.652 4.613 3.960 0.001 0.000 0.291 94 G HA3 0.652 4.613 3.960 0.001 0.000 0.291 94 G C -1.872 172.625 174.900 -0.671 0.000 1.425 94 G CA -1.030 43.685 45.100 -0.642 0.000 0.787 94 G HN 0.883 nan 8.290 nan 0.000 0.484 95 L N 0.847 121.804 121.223 -0.444 0.000 2.362 95 L HA 0.774 5.114 4.340 0.001 0.000 0.271 95 L C 0.253 177.081 176.870 -0.070 0.000 1.002 95 L CA -0.905 53.707 54.840 -0.381 0.000 0.818 95 L CB 2.355 43.934 42.059 -0.800 0.000 1.298 95 L HN 0.774 nan 8.230 nan 0.000 0.420 96 S N 1.455 117.090 115.700 -0.108 0.000 2.599 96 S HA 0.992 5.463 4.470 0.001 0.000 0.287 96 S C -0.896 173.591 174.600 -0.188 0.000 1.105 96 S CA -0.460 57.638 58.200 -0.170 0.000 0.899 96 S CB 2.631 65.615 63.200 -0.359 0.000 1.100 96 S HN 0.923 nan 8.310 nan 0.000 0.482 97 A N 0.938 123.665 122.820 -0.154 0.000 2.612 97 A HA 0.923 5.244 4.320 0.001 0.000 0.293 97 A C -0.382 177.152 177.584 -0.083 0.000 1.075 97 A CA -0.410 51.560 52.037 -0.112 0.000 0.680 97 A CB 1.145 20.088 19.000 -0.096 0.000 1.279 97 A HN 1.849 nan 8.150 nan 0.000 0.411 98 T N -1.526 112.997 114.554 -0.051 0.000 2.864 98 T HA 0.884 5.235 4.350 0.001 0.000 0.299 98 T C -0.197 174.496 174.700 -0.013 0.000 1.166 98 T CA -0.001 62.078 62.100 -0.036 0.000 1.007 98 T CB 1.485 70.329 68.868 -0.040 0.000 1.219 98 T HN 1.865 nan 8.240 nan 0.000 0.506 99 T N -2.063 112.480 114.554 -0.018 0.000 2.907 99 T HA 0.895 5.246 4.350 0.001 0.000 0.290 99 T C 0.401 175.070 174.700 -0.052 0.000 1.066 99 T CA -0.209 61.879 62.100 -0.019 0.000 1.012 99 T CB 1.656 70.521 68.868 -0.004 0.000 1.184 99 T HN 1.164 nan 8.240 nan 0.000 0.522 100 G N -0.222 108.524 108.800 -0.091 0.000 3.382 100 G HA2 0.446 4.407 3.960 0.001 0.000 0.183 100 G HA3 0.446 4.407 3.960 0.001 0.000 0.183 100 G C 0.476 175.263 174.900 -0.187 0.000 1.246 100 G CA -0.069 44.950 45.100 -0.136 0.000 0.828 100 G HN 0.769 nan 8.290 nan 0.000 0.728 101 L N -0.405 120.628 121.223 -0.316 0.000 2.046 101 L HA 0.254 4.595 4.340 0.001 0.000 0.208 101 L C 0.556 177.131 176.870 -0.493 0.000 1.077 101 L CA 1.185 55.744 54.840 -0.469 0.000 0.747 101 L CB -0.621 41.002 42.059 -0.727 0.000 0.896 101 L HN 0.331 nan 8.230 nan 0.000 0.432 102 Y N 0.030 120.213 120.300 -0.195 0.000 2.519 102 Y HA 0.546 5.097 4.550 0.001 0.000 0.324 102 Y C 0.323 176.156 175.900 -0.112 0.000 1.214 102 Y CA -1.317 56.690 58.100 -0.156 0.000 1.260 102 Y CB 0.660 38.991 38.460 -0.215 0.000 1.311 102 Y HN 0.054 nan 8.280 nan 0.000 0.505 103 K N -0.097 120.380 120.400 0.128 0.000 2.522 103 K HA 0.780 5.101 4.320 0.001 0.000 0.275 103 K C -1.709 174.935 176.600 0.073 0.000 1.006 103 K CA -1.033 55.295 56.287 0.068 0.000 0.890 103 K CB 3.354 35.885 32.500 0.051 0.000 1.475 103 K HN 0.757 nan 8.250 nan 0.000 0.441 104 E N -0.239 120.002 120.200 0.068 0.000 2.409 104 E HA 0.166 4.517 4.350 0.001 0.000 0.280 104 E C -1.346 175.300 176.600 0.078 0.000 1.079 104 E CA -1.032 55.416 56.400 0.080 0.000 0.840 104 E CB 1.426 31.187 29.700 0.101 0.000 1.309 104 E HN 0.713 nan 8.360 nan 0.000 0.447 105 T N -0.334 114.273 114.554 0.087 0.000 2.907 105 T HA 0.344 4.694 4.350 0.001 0.000 0.298 105 T C -0.190 174.566 174.700 0.095 0.000 1.017 105 T CA -0.543 61.605 62.100 0.081 0.000 1.118 105 T CB 0.063 68.980 68.868 0.081 0.000 0.948 105 T HN 0.503 nan 8.240 nan 0.000 0.531 106 N N 1.726 120.459 118.700 0.056 0.000 2.990 106 N HA 0.268 5.009 4.740 0.001 0.000 0.288 106 N C -0.995 174.519 175.510 0.005 0.000 1.624 106 N CA -0.541 52.536 53.050 0.046 0.000 0.961 106 N CB 0.977 39.464 38.487 -0.001 0.000 1.259 106 N HN 0.595 nan 8.380 nan 0.000 0.489 107 T N 1.393 115.986 114.554 0.064 0.000 2.806 107 T HA 0.352 4.702 4.350 0.001 0.000 0.290 107 T C 0.115 174.865 174.700 0.084 0.000 0.966 107 T CA -0.249 61.863 62.100 0.020 0.000 1.060 107 T CB 1.085 69.983 68.868 0.050 0.000 0.927 107 T HN 0.107 nan 8.240 nan 0.000 0.485 108 I N 4.614 125.178 120.570 -0.010 0.000 2.362 108 I HA 0.224 4.395 4.170 0.001 0.000 0.289 108 I C 0.240 176.497 176.117 0.234 0.000 0.994 108 I CA -0.591 60.769 61.300 0.101 0.000 1.158 108 I CB 1.481 39.437 38.000 -0.074 0.000 1.315 108 I HN 0.504 nan 8.210 nan 0.000 0.451 109 L N 4.476 125.910 121.223 0.351 0.000 2.354 109 L HA 0.137 4.478 4.340 0.001 0.000 0.212 109 L C 0.872 178.029 176.870 0.479 0.000 1.091 109 L CA 0.740 55.800 54.840 0.367 0.000 0.828 109 L CB -0.336 41.853 42.059 0.217 0.000 0.973 109 L HN 0.783 nan 8.230 nan 0.000 0.461 110 S N -3.042 112.978 115.700 0.534 0.000 2.567 110 S HA 0.558 5.029 4.470 0.001 0.000 0.270 110 S C -2.006 172.999 174.600 0.676 0.000 1.152 110 S CA -0.790 57.689 58.200 0.465 0.000 0.835 110 S CB 1.846 65.201 63.200 0.258 0.000 1.115 110 S HN 0.081 nan 8.310 nan 0.000 0.459 111 W N 2.231 123.768 121.300 0.395 0.000 3.615 111 W HA 0.667 5.327 4.660 0.001 0.000 0.319 111 W C -1.280 175.375 176.519 0.226 0.000 1.172 111 W CA -0.192 57.418 57.345 0.442 0.000 1.240 111 W CB 1.416 31.288 29.460 0.686 0.000 1.313 111 W HN 1.303 nan 8.180 nan 0.000 0.487 112 S N 4.777 120.522 115.700 0.074 0.000 2.599 112 S HA 0.916 5.387 4.470 0.001 0.000 0.294 112 S C -1.579 172.668 174.600 -0.589 0.000 1.094 112 S CA -0.616 57.319 58.200 -0.442 0.000 0.931 112 S CB 2.753 65.828 63.200 -0.209 0.000 1.093 112 S HN 0.803 nan 8.310 nan 0.000 0.488 113 F N 0.256 119.448 119.950 -1.264 0.000 2.628 113 F HA 0.651 5.179 4.527 0.001 0.000 0.309 113 F C -1.434 173.967 175.800 -0.665 0.000 1.108 113 F CA -0.021 57.410 58.000 -0.948 0.000 0.971 113 F CB 1.917 40.142 39.000 -1.292 0.000 1.279 113 F HN 0.761 nan 8.300 nan 0.000 0.441 114 T N 3.357 117.281 114.554 -1.051 0.000 2.916 114 T HA 0.640 4.991 4.350 0.001 0.000 0.298 114 T C -1.276 172.877 174.700 -0.911 0.000 1.031 114 T CA -0.778 60.926 62.100 -0.660 0.000 0.993 114 T CB 1.600 70.304 68.868 -0.273 0.000 1.045 114 T HN 0.708 nan 8.240 nan 0.000 0.454 115 S N 2.571 117.997 115.700 -0.457 0.000 2.548 115 S HA 0.829 5.300 4.470 0.001 0.000 0.286 115 S C -1.340 173.252 174.600 -0.014 0.000 1.098 115 S CA -1.091 57.028 58.200 -0.135 0.000 0.930 115 S CB 2.037 65.321 63.200 0.139 0.000 1.070 115 S HN 0.602 nan 8.310 nan 0.000 0.480 116 K N 0.762 121.174 120.400 0.020 0.000 2.464 116 K HA 0.664 4.984 4.320 0.001 0.000 0.253 116 K C -2.002 174.609 176.600 0.018 0.000 0.933 116 K CA -0.818 55.472 56.287 0.005 0.000 0.801 116 K CB 2.224 34.709 32.500 -0.025 0.000 1.271 116 K HN 0.526 nan 8.250 nan 0.000 0.430 117 L N 2.072 123.281 121.223 -0.024 0.000 2.439 117 L HA 0.417 4.758 4.340 0.001 0.000 0.270 117 L C -1.642 175.165 176.870 -0.106 0.000 0.972 117 L CA -0.306 54.488 54.840 -0.078 0.000 0.836 117 L CB 1.414 43.371 42.059 -0.170 0.000 1.255 117 L HN 0.471 nan 8.230 nan 0.000 0.404 118 K N 3.725 124.057 120.400 -0.114 0.000 2.274 118 K HA 0.665 4.986 4.320 0.001 0.000 0.262 118 K C -0.176 176.324 176.600 -0.167 0.000 0.961 118 K CA -0.290 55.930 56.287 -0.111 0.000 0.833 118 K CB 2.043 34.500 32.500 -0.072 0.000 1.102 118 K HN 0.809 nan 8.250 nan 0.000 0.436 119 T N -1.413 113.050 114.554 -0.151 0.000 1.594 119 T HA 0.056 4.407 4.350 0.001 0.000 0.179 119 T C 1.067 175.703 174.700 -0.106 0.000 0.686 119 T CA 0.060 62.059 62.100 -0.168 0.000 1.183 119 T CB -0.230 68.533 68.868 -0.174 0.000 3.378 119 T HN 0.698 nan 8.240 nan 0.000 0.412 120 N N 0.410 119.059 118.700 -0.085 0.000 2.503 120 N HA 0.157 4.897 4.740 0.001 0.000 0.210 120 N C 1.049 176.535 175.510 -0.040 0.000 1.077 120 N CA 0.143 53.159 53.050 -0.057 0.000 0.855 120 N CB 0.185 38.641 38.487 -0.051 0.000 1.323 120 N HN 0.601 nan 8.380 nan 0.000 0.452 121 S N 0.941 116.619 115.700 -0.037 0.000 2.614 121 S HA 0.070 4.541 4.470 0.001 0.000 0.251 121 S C 1.120 175.703 174.600 -0.029 0.000 1.388 121 S CA -0.449 57.736 58.200 -0.026 0.000 0.973 121 S CB 0.397 63.586 63.200 -0.019 0.000 0.926 121 S HN 0.278 nan 8.310 nan 0.000 0.580 122 I N 0.850 121.407 120.570 -0.022 0.000 6.652 122 I HA 0.384 4.555 4.170 0.001 0.000 0.177 122 I C 1.419 177.520 176.117 -0.026 0.000 1.020 122 I CA -0.530 60.756 61.300 -0.023 0.000 1.612 122 I CB -1.032 36.956 38.000 -0.019 0.000 1.403 122 I HN 0.810 nan 8.210 nan 0.000 0.575 123 A N 1.285 124.092 122.820 -0.022 0.000 2.603 123 A HA -0.092 4.228 4.320 0.001 0.000 0.235 123 A C -0.150 177.420 177.584 -0.024 0.000 1.035 123 A CA 0.028 52.051 52.037 -0.024 0.000 0.755 123 A CB -0.718 18.270 19.000 -0.020 0.000 0.954 123 A HN 0.654 nan 8.150 nan 0.000 0.511 124 D N 1.237 121.620 120.400 -0.030 0.000 7.919 124 D HA -0.166 4.474 4.640 0.001 0.000 0.109 124 D C 1.464 177.750 176.300 -0.024 0.000 1.117 124 D CA 1.217 55.199 54.000 -0.031 0.000 0.840 124 D CB -0.291 40.497 40.800 -0.020 0.000 1.658 124 D HN 0.840 nan 8.370 nan 0.000 0.949 125 A N 3.619 126.413 122.820 -0.044 0.000 1.940 125 A HA -0.241 4.079 4.320 0.001 0.000 0.221 125 A C 1.130 178.717 177.584 0.004 0.000 1.190 125 A CA 2.151 54.168 52.037 -0.033 0.000 0.647 125 A CB -0.085 18.866 19.000 -0.081 0.000 0.821 125 A HN 0.801 nan 8.150 nan 0.000 0.457 126 N N -2.042 116.656 118.700 -0.003 0.000 2.636 126 N HA 0.351 5.092 4.740 0.001 0.000 0.261 126 N C -1.406 174.124 175.510 0.032 0.000 1.195 126 N CA 0.322 53.395 53.050 0.038 0.000 0.902 126 N CB 1.269 39.801 38.487 0.075 0.000 1.627 126 N HN 0.447 nan 8.380 nan 0.000 0.491 127 S N 1.145 116.881 115.700 0.060 0.000 2.579 127 S HA 0.777 5.247 4.470 0.001 0.000 0.272 127 S C -1.524 173.139 174.600 0.106 0.000 1.141 127 S CA -0.777 57.458 58.200 0.058 0.000 0.843 127 S CB 1.995 65.207 63.200 0.019 0.000 1.122 127 S HN 0.646 nan 8.310 nan 0.000 0.468 128 L N 1.629 122.922 121.223 0.116 0.000 2.464 128 L HA 0.812 5.153 4.340 0.001 0.000 0.266 128 L C -1.535 175.399 176.870 0.107 0.000 0.965 128 L CA -0.098 54.843 54.840 0.170 0.000 0.833 128 L CB 2.111 44.343 42.059 0.289 0.000 1.296 128 L HN 1.145 nan 8.230 nan 0.000 0.405 129 H N 3.930 122.975 119.070 -0.041 0.000 2.865 129 H HA 0.736 5.292 4.556 0.001 0.000 0.362 129 H C -1.838 173.366 175.328 -0.208 0.000 1.114 129 H CA -0.609 55.315 56.048 -0.206 0.000 1.208 129 H CB 1.448 31.093 29.762 -0.195 0.000 1.727 129 H HN 0.538 nan 8.280 nan 0.000 0.534 130 F N 1.645 120.901 119.950 -1.158 0.000 2.599 130 F HA 0.739 5.266 4.527 0.001 0.000 0.311 130 F C -1.198 173.789 175.800 -1.356 0.000 1.076 130 F CA -1.060 56.208 58.000 -1.220 0.000 0.937 130 F CB 1.847 40.033 39.000 -1.357 0.000 1.282 130 F HN 0.502 nan 8.300 nan 0.000 0.460 131 S N 2.055 117.272 115.700 -0.805 0.000 2.677 131 S HA 0.738 5.208 4.470 0.001 0.000 0.283 131 S C -2.045 172.294 174.600 -0.435 0.000 1.159 131 S CA -0.398 57.476 58.200 -0.543 0.000 1.001 131 S CB 0.381 63.452 63.200 -0.215 0.000 1.032 131 S HN 0.501 nan 8.310 nan 0.000 0.487 132 F N 4.406 124.317 119.950 -0.065 0.000 2.382 132 F HA 0.520 5.047 4.527 0.001 0.000 0.361 132 F C 1.135 176.776 175.800 -0.265 0.000 1.109 132 F CA -1.206 56.641 58.000 -0.256 0.000 1.031 132 F CB 1.372 40.068 39.000 -0.506 0.000 1.234 132 F HN 0.558 nan 8.300 nan 0.000 0.445 133 N N 1.949 120.636 118.700 -0.020 0.000 2.254 133 N HA 0.020 4.761 4.740 0.001 0.000 0.190 133 N C -0.077 175.424 175.510 -0.015 0.000 1.107 133 N CA 0.260 53.313 53.050 0.006 0.000 0.869 133 N CB 0.748 39.255 38.487 0.033 0.000 0.983 133 N HN 0.723 nan 8.380 nan 0.000 0.487 134 Q N -0.862 118.872 119.800 -0.109 0.000 2.511 134 Q HA 0.465 4.806 4.340 0.001 0.000 0.289 134 Q C -1.656 174.184 176.000 -0.265 0.000 1.021 134 Q CA -0.791 54.974 55.803 -0.062 0.000 0.785 134 Q CB 1.131 29.895 28.738 0.042 0.000 1.472 134 Q HN -0.178 nan 8.270 nan 0.000 0.411 135 F N 0.850 120.833 119.950 0.054 0.000 2.458 135 F HA 0.464 4.992 4.527 0.001 0.000 0.336 135 F C 0.653 176.441 175.800 -0.019 0.000 1.114 135 F CA -0.672 57.314 58.000 -0.023 0.000 0.987 135 F CB 2.273 41.243 39.000 -0.050 0.000 1.130 135 F HN 0.658 nan 8.300 nan 0.000 0.458 136 S N 1.652 117.414 115.700 0.102 0.000 2.576 136 S HA 0.013 4.483 4.470 0.001 0.000 0.272 136 S C 1.197 175.844 174.600 0.078 0.000 1.352 136 S CA -0.488 57.752 58.200 0.068 0.000 1.021 136 S CB 0.925 64.142 63.200 0.029 0.000 0.887 136 S HN 0.656 nan 8.310 nan 0.000 0.542 137 Q N 1.843 121.681 119.800 0.063 0.000 2.224 137 Q HA 0.010 4.350 4.340 0.001 0.000 0.203 137 Q C 0.561 176.591 176.000 0.050 0.000 0.970 137 Q CA 1.195 57.035 55.803 0.063 0.000 0.865 137 Q CB -0.477 28.295 28.738 0.056 0.000 0.922 137 Q HN 0.808 nan 8.270 nan 0.000 0.445 138 N N 0.847 119.567 118.700 0.034 0.000 2.804 138 N HA 0.172 4.913 4.740 0.001 0.000 0.251 138 N C -2.613 172.900 175.510 0.004 0.000 1.250 138 N CA -1.518 51.544 53.050 0.020 0.000 0.820 138 N CB 1.216 39.709 38.487 0.011 0.000 1.156 138 N HN -0.172 nan 8.380 nan 0.000 0.512 139 P HA 0.180 nan 4.420 nan 0.000 0.256 139 P C 0.033 177.311 177.300 -0.037 0.000 1.689 139 P CA -0.213 62.873 63.100 -0.023 0.000 1.124 139 P CB 0.597 32.287 31.700 -0.016 0.000 1.766 140 K N 1.360 121.725 120.400 -0.059 0.000 2.362 140 K HA -0.105 4.216 4.320 0.001 0.000 0.200 140 K C 0.746 177.226 176.600 -0.200 0.000 1.046 140 K CA 1.201 57.420 56.287 -0.113 0.000 0.952 140 K CB 0.013 32.432 32.500 -0.135 0.000 0.753 140 K HN 0.453 nan 8.250 nan 0.000 0.466 141 D N 0.066 120.386 120.400 -0.134 0.000 2.328 141 D HA 0.011 4.651 4.640 0.001 0.000 0.221 141 D C 0.211 176.481 176.300 -0.050 0.000 1.072 141 D CA 0.095 54.007 54.000 -0.147 0.000 0.850 141 D CB -0.034 40.770 40.800 0.006 0.000 0.922 141 D HN 0.039 nan 8.370 nan 0.000 0.516 142 L N 0.246 121.480 121.223 0.019 0.000 2.346 142 L HA 0.484 4.825 4.340 0.001 0.000 0.274 142 L C -0.227 176.706 176.870 0.104 0.000 1.007 142 L CA -1.152 53.731 54.840 0.071 0.000 0.818 142 L CB 2.508 44.598 42.059 0.053 0.000 1.284 142 L HN -0.217 nan 8.230 nan 0.000 0.424 143 I N 3.800 124.404 120.570 0.057 0.000 2.307 143 I HA 0.274 4.445 4.170 0.001 0.000 0.289 143 I C -0.398 175.728 176.117 0.015 0.000 1.021 143 I CA -0.223 61.084 61.300 0.012 0.000 1.224 143 I CB 0.918 38.861 38.000 -0.096 0.000 1.376 143 I HN 0.303 nan 8.210 nan 0.000 0.470 144 L N 7.354 128.587 121.223 0.018 0.000 2.276 144 L HA 0.420 4.761 4.340 0.001 0.000 0.286 144 L C -0.181 176.691 176.870 0.003 0.000 1.061 144 L CA -0.406 54.440 54.840 0.009 0.000 0.807 144 L CB 0.709 42.779 42.059 0.017 0.000 1.177 144 L HN 0.569 nan 8.230 nan 0.000 0.429 145 Q N 1.915 121.713 119.800 -0.004 0.000 2.365 145 Q HA 0.614 4.955 4.340 0.001 0.000 0.269 145 Q C 0.522 176.513 176.000 -0.016 0.000 1.061 145 Q CA -0.226 55.569 55.803 -0.013 0.000 0.816 145 Q CB 2.535 31.263 28.738 -0.017 0.000 1.325 145 Q HN 0.819 nan 8.270 nan 0.000 0.446 146 G N 2.435 111.224 108.800 -0.018 0.000 2.561 146 G HA2 -0.321 3.639 3.960 0.001 0.000 0.289 146 G HA3 -0.321 3.639 3.960 0.001 0.000 0.289 146 G C 0.010 174.911 174.900 0.003 0.000 1.169 146 G CA 0.401 45.490 45.100 -0.018 0.000 0.980 146 G HN 0.721 nan 8.290 nan 0.000 0.550 147 D N 2.092 122.502 120.400 0.015 0.000 2.339 147 D HA 0.448 5.088 4.640 0.001 0.000 0.217 147 D C 1.456 177.852 176.300 0.160 0.000 1.050 147 D CA 0.906 54.942 54.000 0.060 0.000 0.856 147 D CB -0.129 40.703 40.800 0.053 0.000 0.922 147 D HN 0.860 nan 8.370 nan 0.000 0.518 148 A N 1.015 123.891 122.820 0.093 0.000 2.511 148 A HA 0.403 4.723 4.320 0.001 0.000 0.242 148 A C -0.130 177.561 177.584 0.179 0.000 1.069 148 A CA 0.093 52.170 52.037 0.066 0.000 0.763 148 A CB -0.426 18.552 19.000 -0.037 0.000 1.001 148 A HN 0.184 nan 8.150 nan 0.000 0.498 149 F N -0.232 119.669 119.950 -0.082 0.000 2.686 149 F HA 0.732 5.260 4.527 0.001 0.000 0.311 149 F C -0.196 175.553 175.800 -0.085 0.000 1.128 149 F CA -0.529 57.431 58.000 -0.066 0.000 0.946 149 F CB 1.034 40.008 39.000 -0.042 0.000 1.336 149 F HN 0.578 nan 8.300 nan 0.000 0.457 150 T N -0.328 114.195 114.554 -0.051 0.000 2.867 150 T HA 0.629 4.979 4.350 0.001 0.000 0.282 150 T C -0.809 173.901 174.700 0.017 0.000 1.000 150 T CA -0.469 61.540 62.100 -0.151 0.000 1.042 150 T CB 1.600 70.451 68.868 -0.028 0.000 0.973 150 T HN 0.855 nan 8.240 nan 0.000 0.465 151 D N 0.870 121.237 120.400 -0.055 0.000 2.564 151 D HA 0.326 4.967 4.640 0.001 0.000 0.273 151 D C 1.426 177.786 176.300 0.100 0.000 1.192 151 D CA -0.528 53.534 54.000 0.104 0.000 1.080 151 D CB 0.374 41.217 40.800 0.072 0.000 1.160 151 D HN 0.464 nan 8.370 nan 0.000 0.607 152 S N -1.300 114.465 115.700 0.109 0.000 2.453 152 S HA -0.117 4.353 4.470 0.001 0.000 0.231 152 S C 0.785 175.429 174.600 0.074 0.000 1.005 152 S CA 0.610 58.861 58.200 0.085 0.000 0.949 152 S CB -0.337 62.909 63.200 0.077 0.000 0.774 152 S HN 0.453 nan 8.310 nan 0.000 0.510 153 D N 1.430 121.874 120.400 0.072 0.000 2.349 153 D HA 0.227 4.867 4.640 0.001 0.000 0.224 153 D C 1.443 177.796 176.300 0.089 0.000 1.029 153 D CA 0.796 54.839 54.000 0.072 0.000 0.879 153 D CB -0.145 40.695 40.800 0.066 0.000 0.906 153 D HN 0.590 nan 8.370 nan 0.000 0.528 154 G N 1.098 109.958 108.800 0.100 0.000 2.143 154 G HA2 -0.255 3.706 3.960 0.001 0.000 0.248 154 G HA3 -0.255 3.706 3.960 0.001 0.000 0.248 154 G C 0.110 175.148 174.900 0.230 0.000 0.991 154 G CA -0.319 44.871 45.100 0.149 0.000 0.689 154 G HN 0.202 nan 8.290 nan 0.000 0.522 155 N N -0.389 118.386 118.700 0.125 0.000 2.492 155 N HA 0.571 5.312 4.740 0.001 0.000 0.289 155 N C -0.188 175.205 175.510 -0.196 0.000 1.133 155 N CA -0.645 52.452 53.050 0.078 0.000 0.961 155 N CB 1.766 40.268 38.487 0.025 0.000 1.186 155 N HN 0.288 nan 8.380 nan 0.000 0.493 156 L N 1.815 122.735 121.223 -0.505 0.000 2.260 156 L HA 0.233 4.574 4.340 0.001 0.000 0.289 156 L C -0.489 176.067 176.870 -0.523 0.000 1.057 156 L CA -0.127 54.264 54.840 -0.749 0.000 0.811 156 L CB 0.381 41.652 42.059 -1.314 0.000 1.184 156 L HN 0.263 nan 8.230 nan 0.000 0.429 157 Q N 6.015 125.430 119.800 -0.643 0.000 2.360 157 Q HA 0.236 4.577 4.340 0.001 0.000 0.254 157 Q C 0.753 176.518 176.000 -0.392 0.000 0.975 157 Q CA -0.174 55.287 55.803 -0.570 0.000 0.912 157 Q CB 1.730 29.881 28.738 -0.979 0.000 1.212 157 Q HN 0.842 nan 8.270 nan 0.000 0.452 158 L N 0.927 122.012 121.223 -0.230 0.000 2.109 158 L HA -0.073 4.268 4.340 0.001 0.000 0.207 158 L C 1.143 177.981 176.870 -0.053 0.000 1.086 158 L CA 1.106 55.855 54.840 -0.150 0.000 0.760 158 L CB -0.115 41.848 42.059 -0.159 0.000 0.910 158 L HN 0.531 nan 8.230 nan 0.000 0.437 159 T N -3.262 111.284 114.554 -0.014 0.000 2.930 159 T HA 0.360 4.711 4.350 0.001 0.000 0.290 159 T C -0.316 174.468 174.700 0.141 0.000 1.052 159 T CA -1.042 61.087 62.100 0.048 0.000 1.017 159 T CB 1.775 70.655 68.868 0.021 0.000 1.137 159 T HN -0.112 nan 8.240 nan 0.000 0.511 160 K N 0.890 121.371 120.400 0.136 0.000 2.489 160 K HA 0.392 4.712 4.320 0.001 0.000 0.278 160 K C 0.034 176.727 176.600 0.154 0.000 1.000 160 K CA -0.312 56.070 56.287 0.157 0.000 1.012 160 K CB 0.324 32.854 32.500 0.051 0.000 0.903 160 K HN 0.594 nan 8.250 nan 0.000 0.485 161 V N -0.436 119.601 119.914 0.205 0.000 2.876 161 V HA 0.489 4.610 4.120 0.001 0.000 0.312 161 V C 0.055 176.201 176.094 0.088 0.000 1.085 161 V CA -1.018 61.371 62.300 0.149 0.000 0.945 161 V CB 1.767 33.702 31.823 0.186 0.000 1.017 161 V HN 0.867 nan 8.190 nan 0.000 0.428 162 S N 2.384 118.117 115.700 0.055 0.000 2.617 162 S HA 0.191 4.662 4.470 0.001 0.000 0.259 162 S C 1.575 176.196 174.600 0.035 0.000 1.301 162 S CA 0.263 58.478 58.200 0.025 0.000 0.984 162 S CB 0.891 64.103 63.200 0.020 0.000 0.954 162 S HN 2.136 nan 8.310 nan 0.000 0.572 163 S N 0.489 116.198 115.700 0.015 0.000 2.420 163 S HA -0.163 4.308 4.470 0.001 0.000 0.237 163 S C 1.767 176.389 174.600 0.037 0.000 1.023 163 S CA 1.255 59.469 58.200 0.022 0.000 0.991 163 S CB -1.290 61.914 63.200 0.008 0.000 0.792 163 S HN 1.135 nan 8.310 nan 0.000 0.488 164 S N 0.084 115.805 115.700 0.035 0.000 2.558 164 S HA 0.467 4.938 4.470 0.001 0.000 0.217 164 S C 1.603 176.231 174.600 0.047 0.000 0.975 164 S CA 0.456 58.678 58.200 0.037 0.000 0.912 164 S CB -0.391 62.826 63.200 0.029 0.000 0.776 164 S HN 1.512 nan 8.310 nan 0.000 0.526 165 G N 1.048 109.884 108.800 0.061 0.000 2.175 165 G HA2 -0.225 3.736 3.960 0.001 0.000 0.244 165 G HA3 -0.225 3.736 3.960 0.001 0.000 0.244 165 G C -0.302 174.638 174.900 0.066 0.000 0.982 165 G CA -0.005 45.139 45.100 0.073 0.000 0.641 165 G HN 0.632 nan 8.290 nan 0.000 0.527 166 D N 2.229 122.662 120.400 0.055 0.000 2.358 166 D HA 0.420 5.061 4.640 0.001 0.000 0.258 166 D C -1.261 175.071 176.300 0.054 0.000 1.223 166 D CA -1.505 52.524 54.000 0.048 0.000 0.886 166 D CB 1.164 41.986 40.800 0.036 0.000 1.120 166 D HN 0.237 nan 8.370 nan 0.000 0.482 167 P HA 0.025 nan 4.420 nan 0.000 0.269 167 P C -0.671 176.657 177.300 0.046 0.000 1.215 167 P CA -0.240 62.896 63.100 0.059 0.000 0.780 167 P CB 0.658 32.394 31.700 0.059 0.000 0.898 168 Q N 0.560 120.385 119.800 0.042 0.000 2.306 168 Q HA 0.501 4.842 4.340 0.001 0.000 0.265 168 Q C 0.650 176.658 176.000 0.014 0.000 1.022 168 Q CA -0.630 55.187 55.803 0.023 0.000 0.853 168 Q CB 1.886 30.634 28.738 0.016 0.000 1.327 168 Q HN 0.541 nan 8.270 nan 0.000 0.449 169 G N 0.612 109.412 108.800 -0.000 0.000 2.634 169 G HA2 0.177 4.138 3.960 0.001 0.000 0.255 169 G HA3 0.177 4.138 3.960 0.001 0.000 0.255 169 G C -0.068 174.813 174.900 -0.032 0.000 1.205 169 G CA -0.497 44.590 45.100 -0.022 0.000 0.884 169 G HN 0.898 nan 8.290 nan 0.000 0.549 170 N N -1.518 117.152 118.700 -0.050 0.000 2.716 170 N HA -0.196 4.544 4.740 0.001 0.000 0.250 170 N C -0.141 175.347 175.510 -0.036 0.000 1.033 170 N CA 0.896 53.916 53.050 -0.050 0.000 0.727 170 N CB -0.596 37.859 38.487 -0.053 0.000 0.950 170 N HN 0.524 nan 8.380 nan 0.000 0.541 171 S N -0.462 115.221 115.700 -0.027 0.000 2.578 171 S HA 0.780 5.250 4.470 0.001 0.000 0.301 171 S C -0.703 173.881 174.600 -0.027 0.000 1.091 171 S CA -0.603 57.586 58.200 -0.018 0.000 1.032 171 S CB 1.931 65.133 63.200 0.003 0.000 1.064 171 S HN 0.190 nan 8.310 nan 0.000 0.508 172 V N 2.949 122.845 119.914 -0.030 0.000 2.760 172 V HA 0.939 5.059 4.120 0.001 0.000 0.309 172 V C -0.148 175.922 176.094 -0.041 0.000 1.077 172 V CA 0.340 62.611 62.300 -0.048 0.000 0.910 172 V CB 1.536 33.322 31.823 -0.062 0.000 1.008 172 V HN 1.154 nan 8.190 nan 0.000 0.424 173 G N 5.682 114.448 108.800 -0.058 0.000 2.720 173 G HA2 0.767 4.727 3.960 0.001 0.000 0.295 173 G HA3 0.767 4.727 3.960 0.001 0.000 0.295 173 G C -1.747 173.105 174.900 -0.080 0.000 1.437 173 G CA -0.888 44.181 45.100 -0.051 0.000 0.886 173 G HN 0.793 nan 8.290 nan 0.000 0.509 174 R N -0.471 119.993 120.500 -0.059 0.000 2.774 174 R HA 0.798 5.139 4.340 0.001 0.000 0.272 174 R C -1.186 175.098 176.300 -0.026 0.000 1.000 174 R CA -1.038 55.041 56.100 -0.036 0.000 0.906 174 R CB 2.587 32.900 30.300 0.021 0.000 1.227 174 R HN 0.875 nan 8.270 nan 0.000 0.468 175 A N 2.778 125.578 122.820 -0.033 0.000 2.353 175 A HA 0.597 4.918 4.320 0.001 0.000 0.299 175 A C -0.829 176.797 177.584 0.069 0.000 1.089 175 A CA -0.739 51.300 52.037 0.003 0.000 0.736 175 A CB 0.916 19.899 19.000 -0.028 0.000 1.195 175 A HN 0.542 nan 8.150 nan 0.000 0.447 176 L N 1.886 123.167 121.223 0.097 0.000 2.322 176 L HA 0.547 4.888 4.340 0.001 0.000 0.279 176 L C -0.125 176.869 176.870 0.206 0.000 1.036 176 L CA -0.750 54.155 54.840 0.108 0.000 0.807 176 L CB 1.244 43.282 42.059 -0.035 0.000 1.226 176 L HN 0.734 nan 8.230 nan 0.000 0.433 177 F N 0.965 120.954 119.950 0.066 0.000 2.529 177 F HA 0.014 4.542 4.527 0.001 0.000 0.365 177 F C 0.970 176.736 175.800 -0.056 0.000 1.102 177 F CA 0.000 57.914 58.000 -0.144 0.000 1.271 177 F CB 0.427 39.112 39.000 -0.525 0.000 1.120 177 F HN 0.345 nan 8.300 nan 0.000 0.579 178 Y N 4.295 124.051 120.300 -0.906 0.000 2.181 178 Y HA 0.030 4.581 4.550 0.002 0.000 0.288 178 Y C 1.201 176.801 175.900 -0.500 0.000 1.146 178 Y CA 1.461 59.193 58.100 -0.613 0.000 1.164 178 Y CB -0.465 37.653 38.460 -0.570 0.000 0.982 178 Y HN 0.573 nan 8.280 nan 0.000 0.515 179 A N 1.137 123.646 122.820 -0.519 0.000 2.366 179 A HA 0.382 4.702 4.320 0.001 0.000 0.272 179 A C -2.417 175.235 177.584 0.114 0.000 1.135 179 A CA -1.516 50.484 52.037 -0.062 0.000 0.804 179 A CB -0.331 18.744 19.000 0.125 0.000 1.064 179 A HN 0.157 nan 8.150 nan 0.000 0.499 180 P HA 0.193 nan 4.420 nan 0.000 0.266 180 P C -0.713 176.866 177.300 0.465 0.000 1.193 180 P CA 0.091 63.347 63.100 0.259 0.000 0.770 180 P CB 0.534 32.358 31.700 0.206 0.000 0.836 181 V N 2.529 122.701 119.914 0.430 0.000 2.513 181 V HA 0.224 4.345 4.120 0.001 0.000 0.299 181 V C 0.019 176.243 176.094 0.217 0.000 1.035 181 V CA -0.458 62.058 62.300 0.360 0.000 0.889 181 V CB 1.287 33.279 31.823 0.282 0.000 0.988 181 V HN 0.569 nan 8.190 nan 0.000 0.440 182 H N 4.914 123.850 119.070 -0.223 0.000 2.690 182 H HA 0.400 4.956 4.556 0.001 0.000 0.289 182 H C 0.763 175.918 175.328 -0.289 0.000 1.089 182 H CA -0.515 55.059 56.048 -0.791 0.000 1.299 182 H CB 1.075 30.111 29.762 -1.210 0.000 1.405 182 H HN 0.792 nan 8.280 nan 0.000 0.463 183 I N 1.868 122.378 120.570 -0.100 0.000 4.018 183 I HA 0.310 4.480 4.170 0.001 0.000 0.337 183 I C -0.215 176.014 176.117 0.186 0.000 1.327 183 I CA -0.220 61.122 61.300 0.070 0.000 1.100 183 I CB 0.683 38.789 38.000 0.177 0.000 1.025 183 I HN 0.379 nan 8.210 nan 0.000 0.396 184 W N 2.640 123.754 121.300 -0.310 0.000 3.275 184 W HA 0.389 5.049 4.660 0.001 0.000 0.306 184 W C -1.886 174.416 176.519 -0.360 0.000 1.259 184 W CA -0.600 56.599 57.345 -0.244 0.000 1.194 184 W CB 1.951 31.370 29.460 -0.069 0.000 1.375 184 W HN 0.199 nan 8.180 nan 0.000 0.564 185 E N 0.147 119.936 120.200 -0.684 0.000 2.458 185 E HA 0.526 4.877 4.350 0.001 0.000 0.278 185 E C 0.436 176.779 176.600 -0.428 0.000 1.004 185 E CA -0.265 55.915 56.400 -0.368 0.000 0.823 185 E CB 1.355 30.879 29.700 -0.293 0.000 1.396 185 E HN 0.239 nan 8.360 nan 0.000 0.463 186 K N 0.417 120.736 120.400 -0.136 0.000 2.103 186 K HA -0.125 4.195 4.320 0.001 0.000 0.207 186 K C 1.847 178.355 176.600 -0.154 0.000 1.048 186 K CA 2.468 58.711 56.287 -0.073 0.000 0.930 186 K CB -1.266 31.238 32.500 0.008 0.000 0.716 186 K HN 0.551 nan 8.250 nan 0.000 0.444 187 S N -0.217 115.361 115.700 -0.202 0.000 2.650 187 S HA 0.524 4.995 4.470 0.001 0.000 0.219 187 S C 1.027 175.447 174.600 -0.300 0.000 0.960 187 S CA -0.004 58.084 58.200 -0.187 0.000 0.925 187 S CB -0.438 62.685 63.200 -0.129 0.000 0.775 187 S HN 0.739 nan 8.310 nan 0.000 0.525 188 A N 0.960 123.434 122.820 -0.576 0.000 2.440 188 A HA 0.548 4.869 4.320 0.001 0.000 0.251 188 A C 1.045 178.313 177.584 -0.526 0.000 1.089 188 A CA -0.480 51.060 52.037 -0.829 0.000 0.779 188 A CB 0.398 18.268 19.000 -1.883 0.000 1.022 188 A HN 0.219 nan 8.150 nan 0.000 0.492 189 V N 2.322 122.055 119.914 -0.301 0.000 2.788 189 V HA 0.151 4.272 4.120 0.001 0.000 0.241 189 V C 0.550 176.675 176.094 0.053 0.000 1.083 189 V CA 1.392 63.646 62.300 -0.077 0.000 1.103 189 V CB 0.547 32.334 31.823 -0.060 0.000 0.800 189 V HN 0.782 nan 8.190 nan 0.000 0.476 190 V N -0.579 119.343 119.914 0.013 0.000 2.969 190 V HA 0.870 4.991 4.120 0.001 0.000 0.304 190 V C -1.662 174.517 176.094 0.143 0.000 1.192 190 V CA 0.080 62.463 62.300 0.139 0.000 0.962 190 V CB 1.859 33.712 31.823 0.049 0.000 1.045 190 V HN 0.307 nan 8.190 nan 0.000 0.428 191 A N 4.253 127.250 122.820 0.294 0.000 2.414 191 A HA 1.035 5.356 4.320 0.001 0.000 0.306 191 A C -0.452 177.255 177.584 0.204 0.000 1.054 191 A CA 0.045 52.245 52.037 0.271 0.000 0.724 191 A CB 2.124 21.423 19.000 0.498 0.000 1.267 191 A HN 1.968 nan 8.150 nan 0.000 0.418 192 S N 0.200 115.998 115.700 0.163 0.000 2.579 192 S HA 0.919 5.389 4.470 0.001 0.000 0.272 192 S C -0.780 173.924 174.600 0.174 0.000 1.141 192 S CA -0.615 57.637 58.200 0.087 0.000 0.843 192 S CB 1.370 64.542 63.200 -0.047 0.000 1.122 192 S HN 1.877 nan 8.310 nan 0.000 0.468 193 F N -1.029 118.952 119.950 0.050 0.000 2.645 193 F HA 0.865 5.393 4.527 0.001 0.000 0.310 193 F C -1.716 174.016 175.800 -0.114 0.000 1.102 193 F CA -0.815 57.114 58.000 -0.117 0.000 0.952 193 F CB 1.458 40.439 39.000 -0.032 0.000 1.326 193 F HN 0.825 nan 8.300 nan 0.000 0.456 194 D N 1.271 121.623 120.400 -0.080 0.000 2.661 194 D HA 0.651 5.292 4.640 0.001 0.000 0.228 194 D C -1.834 174.435 176.300 -0.052 0.000 1.210 194 D CA -0.765 53.200 54.000 -0.058 0.000 0.826 194 D CB 2.253 42.979 40.800 -0.123 0.000 1.542 194 D HN 1.082 nan 8.370 nan 0.000 0.447 195 A N 0.861 123.684 122.820 0.006 0.000 2.515 195 A HA 0.729 5.049 4.320 0.001 0.000 0.298 195 A C -0.998 176.593 177.584 0.011 0.000 1.059 195 A CA -0.590 51.433 52.037 -0.025 0.000 0.698 195 A CB 2.172 20.980 19.000 -0.319 0.000 1.289 195 A HN 0.488 nan 8.150 nan 0.000 0.404 196 T N 1.626 116.246 114.554 0.110 0.000 2.916 196 T HA 0.711 5.062 4.350 0.001 0.000 0.298 196 T C -0.952 173.934 174.700 0.309 0.000 1.031 196 T CA -0.198 61.924 62.100 0.036 0.000 0.993 196 T CB 0.877 69.743 68.868 -0.002 0.000 1.045 196 T HN 1.048 nan 8.240 nan 0.000 0.454 197 F N -0.462 119.545 119.950 0.094 0.000 2.599 197 F HA 0.844 5.372 4.527 0.001 0.000 0.311 197 F C -0.207 175.676 175.800 0.139 0.000 1.076 197 F CA -1.131 56.989 58.000 0.201 0.000 0.937 197 F CB 1.225 40.338 39.000 0.189 0.000 1.282 197 F HN 0.557 nan 8.300 nan 0.000 0.460 198 T N 0.536 115.299 114.554 0.349 0.000 2.888 198 T HA 0.819 5.169 4.350 0.001 0.000 0.284 198 T C -1.044 173.882 174.700 0.376 0.000 1.017 198 T CA -0.584 61.617 62.100 0.168 0.000 1.022 198 T CB 1.599 70.494 68.868 0.045 0.000 1.013 198 T HN 0.966 nan 8.240 nan 0.000 0.465 199 F N 1.026 121.091 119.950 0.191 0.000 2.613 199 F HA 0.825 5.353 4.527 0.001 0.000 0.310 199 F C -1.884 174.026 175.800 0.184 0.000 1.085 199 F CA -1.842 56.295 58.000 0.229 0.000 0.945 199 F CB 1.549 40.741 39.000 0.320 0.000 1.298 199 F HN 0.619 nan 8.300 nan 0.000 0.455 200 L N 4.281 125.681 121.223 0.295 0.000 2.377 200 L HA 0.619 4.960 4.340 0.001 0.000 0.270 200 L C -1.550 175.503 176.870 0.305 0.000 0.991 200 L CA -0.660 54.309 54.840 0.214 0.000 0.851 200 L CB 1.147 43.282 42.059 0.125 0.000 1.218 200 L HN 0.724 nan 8.230 nan 0.000 0.420 201 I N 5.452 126.262 120.570 0.401 0.000 2.312 201 I HA 0.370 4.541 4.170 0.001 0.000 0.290 201 I C -0.149 176.094 176.117 0.211 0.000 1.008 201 I CA -0.427 61.070 61.300 0.329 0.000 1.226 201 I CB 0.830 39.088 38.000 0.430 0.000 1.371 201 I HN 0.530 nan 8.210 nan 0.000 0.468 202 K N 4.324 124.811 120.400 0.145 0.000 2.267 202 K HA 0.744 5.065 4.320 0.001 0.000 0.246 202 K C -0.791 175.856 176.600 0.079 0.000 0.954 202 K CA -0.806 55.538 56.287 0.095 0.000 0.824 202 K CB 2.462 35.010 32.500 0.079 0.000 1.167 202 K HN 0.458 nan 8.250 nan 0.000 0.431 203 S N 0.948 116.680 115.700 0.054 0.000 2.535 203 S HA 0.341 4.811 4.470 0.001 0.000 0.272 203 S C -2.315 172.301 174.600 0.026 0.000 1.149 203 S CA -1.000 57.226 58.200 0.044 0.000 0.888 203 S CB 1.231 64.457 63.200 0.043 0.000 1.110 203 S HN 0.571 nan 8.310 nan 0.000 0.463 204 P HA 0.263 nan 4.420 nan 0.000 0.251 204 P C -0.557 176.744 177.300 0.002 0.000 1.223 204 P CA 0.105 63.214 63.100 0.015 0.000 0.796 204 P CB -0.073 31.640 31.700 0.022 0.000 1.068 205 D N 0.500 120.900 120.400 -0.000 0.000 2.304 205 D HA 0.102 4.742 4.640 0.001 0.000 0.247 205 D C 1.344 177.597 176.300 -0.078 0.000 1.089 205 D CA -0.249 53.726 54.000 -0.041 0.000 0.910 205 D CB 1.276 42.053 40.800 -0.038 0.000 1.199 205 D HN -0.104 nan 8.370 nan 0.000 0.426 206 R N 0.986 121.412 120.500 -0.122 0.000 2.096 206 R HA -0.126 4.214 4.340 0.001 0.000 0.235 206 R C -0.164 176.059 176.300 -0.128 0.000 1.127 206 R CA 1.188 57.219 56.100 -0.116 0.000 0.968 206 R CB 0.265 30.492 30.300 -0.121 0.000 0.861 206 R HN 0.486 nan 8.270 nan 0.000 0.440 207 E N 0.957 121.027 120.200 -0.216 0.000 2.346 207 E HA 0.271 4.622 4.350 0.001 0.000 0.239 207 E C -2.460 174.108 176.600 -0.054 0.000 0.943 207 E CA -2.296 54.037 56.400 -0.111 0.000 0.751 207 E CB 1.808 31.456 29.700 -0.086 0.000 1.241 207 E HN 0.181 nan 8.360 nan 0.000 0.423 208 P HA 0.125 nan 4.420 nan 0.000 0.270 208 P C -0.962 176.430 177.300 0.154 0.000 1.223 208 P CA -0.079 63.062 63.100 0.068 0.000 0.785 208 P CB 0.855 32.587 31.700 0.053 0.000 0.923 209 A N 1.077 123.971 122.820 0.123 0.000 2.612 209 A HA 0.454 4.774 4.320 0.001 0.000 0.293 209 A C -0.207 177.421 177.584 0.074 0.000 1.075 209 A CA -0.375 51.728 52.037 0.110 0.000 0.680 209 A CB 1.007 19.959 19.000 -0.081 0.000 1.279 209 A HN 0.461 nan 8.150 nan 0.000 0.411 210 D N -0.292 120.151 120.400 0.071 0.000 2.469 210 D HA 0.408 5.049 4.640 0.001 0.000 0.240 210 D C 0.769 177.145 176.300 0.126 0.000 1.087 210 D CA 1.540 55.604 54.000 0.106 0.000 0.876 210 D CB 1.498 42.330 40.800 0.053 0.000 1.160 210 D HN 1.271 nan 8.370 nan 0.000 0.497 211 G N 0.512 109.367 108.800 0.090 0.000 2.357 211 G HA2 0.179 4.140 3.960 0.001 0.000 0.289 211 G HA3 0.179 4.140 3.960 0.001 0.000 0.289 211 G C -1.789 173.108 174.900 -0.006 0.000 1.302 211 G CA -0.872 44.279 45.100 0.085 0.000 0.936 211 G HN 0.019 nan 8.290 nan 0.000 0.513 212 I N 0.804 121.333 120.570 -0.070 0.000 2.608 212 I HA 0.655 4.826 4.170 0.001 0.000 0.295 212 I C 0.311 176.345 176.117 -0.139 0.000 1.049 212 I CA -0.744 60.470 61.300 -0.144 0.000 1.063 212 I CB 2.656 40.533 38.000 -0.203 0.000 1.248 212 I HN 0.888 nan 8.210 nan 0.000 0.424 213 T N 1.884 116.347 114.554 -0.151 0.000 2.907 213 T HA 0.593 4.944 4.350 0.001 0.000 0.292 213 T C -0.980 173.685 174.700 -0.058 0.000 1.043 213 T CA -0.621 61.447 62.100 -0.054 0.000 1.003 213 T CB 1.980 70.828 68.868 -0.033 0.000 1.084 213 T HN 0.325 nan 8.240 nan 0.000 0.483 214 F N 4.422 124.365 119.950 -0.012 0.000 2.420 214 F HA 0.702 5.230 4.527 0.001 0.000 0.342 214 F C -1.225 174.694 175.800 0.198 0.000 1.113 214 F CA -1.565 56.454 58.000 0.031 0.000 1.059 214 F CB 0.750 39.877 39.000 0.211 0.000 1.128 214 F HN 0.728 nan 8.300 nan 0.000 0.475 215 F N 5.370 124.765 119.950 -0.925 0.000 2.613 215 F HA 0.824 5.352 4.527 0.001 0.000 0.314 215 F C -1.984 173.358 175.800 -0.763 0.000 1.075 215 F CA -1.939 55.664 58.000 -0.662 0.000 0.945 215 F CB 1.118 39.892 39.000 -0.377 0.000 1.310 215 F HN 0.277 nan 8.300 nan 0.000 0.467 216 I N 2.265 122.595 120.570 -0.400 0.000 2.498 216 I HA 0.816 4.986 4.170 0.001 0.000 0.290 216 I C -0.462 175.587 176.117 -0.115 0.000 1.032 216 I CA -0.896 60.179 61.300 -0.374 0.000 1.073 216 I CB 1.656 39.491 38.000 -0.274 0.000 1.251 216 I HN 1.046 nan 8.210 nan 0.000 0.426 217 A N 4.867 127.623 122.820 -0.107 0.000 2.583 217 A HA 0.587 4.908 4.320 0.001 0.000 0.289 217 A C -0.938 176.651 177.584 0.008 0.000 1.151 217 A CA -0.899 51.145 52.037 0.012 0.000 0.695 217 A CB 1.200 20.269 19.000 0.115 0.000 1.290 217 A HN 0.763 nan 8.150 nan 0.000 0.419 218 N N 0.458 119.176 118.700 0.030 0.000 2.292 218 N HA -0.070 4.670 4.740 0.001 0.000 0.242 218 N C 1.108 176.630 175.510 0.020 0.000 1.243 218 N CA 0.923 53.996 53.050 0.039 0.000 0.851 218 N CB 0.206 38.713 38.487 0.033 0.000 1.093 218 N HN 0.853 nan 8.380 nan 0.000 0.450 219 T N -2.252 112.319 114.554 0.028 0.000 2.803 219 T HA -0.233 4.118 4.350 0.001 0.000 0.269 219 T C 0.818 175.492 174.700 -0.044 0.000 1.052 219 T CA 1.471 63.567 62.100 -0.006 0.000 1.136 219 T CB -0.349 68.515 68.868 -0.006 0.000 0.864 219 T HN 0.730 nan 8.240 nan 0.000 0.467 220 D N 1.083 121.464 120.400 -0.033 0.000 2.336 220 D HA 0.068 4.709 4.640 0.001 0.000 0.228 220 D C 0.575 176.856 176.300 -0.033 0.000 1.120 220 D CA -0.189 53.784 54.000 -0.045 0.000 0.839 220 D CB -0.734 40.041 40.800 -0.041 0.000 0.932 220 D HN 0.328 nan 8.370 nan 0.000 0.509 221 T N 0.634 115.178 114.554 -0.016 0.000 2.933 221 T HA 0.225 4.575 4.350 0.001 0.000 0.306 221 T C 0.111 174.804 174.700 -0.011 0.000 1.045 221 T CA 0.167 62.268 62.100 0.001 0.000 1.143 221 T CB 0.300 69.209 68.868 0.068 0.000 1.003 221 T HN 0.375 nan 8.240 nan 0.000 0.540 222 S N 4.038 119.718 115.700 -0.033 0.000 2.618 222 S HA 0.586 5.057 4.470 0.001 0.000 0.277 222 S C -0.426 174.127 174.600 -0.079 0.000 1.138 222 S CA -1.152 57.021 58.200 -0.045 0.000 0.844 222 S CB 0.847 64.020 63.200 -0.044 0.000 1.127 222 S HN 0.706 nan 8.310 nan 0.000 0.474 223 I N 2.489 123.009 120.570 -0.083 0.000 2.581 223 I HA 0.202 4.373 4.170 0.001 0.000 0.285 223 I C -2.137 173.922 176.117 -0.096 0.000 1.129 223 I CA -1.370 59.862 61.300 -0.115 0.000 1.397 223 I CB -0.055 37.888 38.000 -0.096 0.000 1.399 223 I HN 0.455 nan 8.210 nan 0.000 0.537 224 P HA 0.043 nan 4.420 nan 0.000 0.275 224 P C -0.211 177.056 177.300 -0.055 0.000 1.228 224 P CA -0.369 62.686 63.100 -0.074 0.000 0.786 224 P CB 0.740 32.396 31.700 -0.073 0.000 0.927 225 S N 1.850 117.527 115.700 -0.038 0.000 2.558 225 S HA 0.275 4.746 4.470 0.001 0.000 0.293 225 S C 1.440 176.025 174.600 -0.024 0.000 1.292 225 S CA 1.034 59.216 58.200 -0.030 0.000 1.063 225 S CB -1.217 61.969 63.200 -0.023 0.000 0.831 225 S HN 0.930 nan 8.310 nan 0.000 0.499 226 G N 2.830 111.616 108.800 -0.024 0.000 2.143 226 G HA2 -0.285 3.676 3.960 0.001 0.000 0.249 226 G HA3 -0.285 3.676 3.960 0.001 0.000 0.249 226 G C 0.613 175.504 174.900 -0.014 0.000 0.981 226 G CA 0.755 45.845 45.100 -0.017 0.000 0.665 226 G HN 1.681 nan 8.290 nan 0.000 0.528 227 S N -0.081 115.603 115.700 -0.028 0.000 2.634 227 S HA 0.540 5.011 4.470 0.001 0.000 0.221 227 S C 1.448 176.026 174.600 -0.038 0.000 0.952 227 S CA 0.749 58.931 58.200 -0.030 0.000 0.930 227 S CB 0.415 63.569 63.200 -0.076 0.000 0.780 227 S HN 1.569 nan 8.310 nan 0.000 0.498 228 G N 0.638 109.417 108.800 -0.035 0.000 2.732 228 G HA2 0.431 4.392 3.960 0.001 0.000 0.244 228 G HA3 0.431 4.392 3.960 0.001 0.000 0.244 228 G C 0.985 175.868 174.900 -0.028 0.000 1.226 228 G CA -0.081 44.996 45.100 -0.038 0.000 0.860 228 G HN 1.112 nan 8.290 nan 0.000 0.583 229 G N 1.041 109.820 108.800 -0.035 0.000 2.660 229 G HA2 -0.423 3.538 3.960 0.001 0.000 0.321 229 G HA3 -0.423 3.538 3.960 0.001 0.000 0.321 229 G C 1.611 176.516 174.900 0.009 0.000 1.246 229 G CA 1.885 46.968 45.100 -0.029 0.000 1.000 229 G HN 1.417 nan 8.290 nan 0.000 0.550 230 R N 0.945 121.467 120.500 0.037 0.000 2.249 230 R HA 0.124 4.464 4.340 0.001 0.000 0.230 230 R C 2.339 178.685 176.300 0.076 0.000 1.121 230 R CA 1.900 58.050 56.100 0.084 0.000 0.997 230 R CB -0.405 29.958 30.300 0.105 0.000 0.867 230 R HN 0.525 nan 8.270 nan 0.000 0.465 231 L N 0.980 122.238 121.223 0.058 0.000 2.591 231 L HA 0.188 4.529 4.340 0.001 0.000 0.228 231 L C 0.694 177.601 176.870 0.063 0.000 1.133 231 L CA 0.023 54.921 54.840 0.098 0.000 0.880 231 L CB -0.163 41.953 42.059 0.095 0.000 1.033 231 L HN 0.208 nan 8.230 nan 0.000 0.450 232 L N 0.355 121.578 121.223 0.000 0.000 4.232 232 L HA -0.273 4.068 4.340 0.001 0.000 0.415 232 L C 1.128 177.897 176.870 -0.168 0.000 1.168 232 L CA 0.303 55.106 54.840 -0.061 0.000 0.966 232 L CB -2.395 39.642 42.059 -0.036 0.000 2.052 232 L HN 0.543 nan 8.230 nan 0.000 0.887 233 G N -0.878 107.825 108.800 -0.162 0.000 2.168 233 G HA2 -0.330 3.630 3.960 0.001 0.000 0.257 233 G HA3 -0.330 3.630 3.960 0.001 0.000 0.257 233 G C 0.639 175.306 174.900 -0.388 0.000 0.997 233 G CA 0.628 45.588 45.100 -0.234 0.000 0.708 233 G HN 0.450 nan 8.290 nan 0.000 0.520 234 L N -2.440 118.516 121.223 -0.445 0.000 2.577 234 L HA 0.488 4.829 4.340 0.001 0.000 0.225 234 L C 0.545 176.881 176.870 -0.890 0.000 1.053 234 L CA 0.264 54.617 54.840 -0.812 0.000 0.866 234 L CB 0.253 41.682 42.059 -1.050 0.000 1.132 234 L HN 0.129 nan 8.230 nan 0.000 0.486 235 F N -0.263 119.607 119.950 -0.134 0.000 2.576 235 F HA 0.399 4.926 4.527 0.001 0.000 0.313 235 F C -1.811 173.947 175.800 -0.070 0.000 1.078 235 F CA -2.008 55.939 58.000 -0.088 0.000 0.921 235 F CB 1.015 39.973 39.000 -0.070 0.000 1.232 235 F HN -0.300 nan 8.300 nan 0.000 0.459 236 P HA 0.056 nan 4.420 nan 0.000 0.245 236 P C -0.855 176.478 177.300 0.056 0.000 1.206 236 P CA 0.869 64.004 63.100 0.059 0.000 0.781 236 P CB 0.248 31.971 31.700 0.039 0.000 0.994 237 D N -2.386 118.061 120.400 0.079 0.000 2.713 237 D HA 0.413 5.053 4.640 0.001 0.000 0.306 237 D C -0.427 175.872 176.300 -0.002 0.000 1.299 237 D CA -0.911 53.106 54.000 0.029 0.000 0.823 237 D CB -0.077 40.729 40.800 0.009 0.000 1.353 237 D HN -0.203 nan 8.370 nan 0.000 0.447 238 A N -0.313 122.486 122.820 -0.036 0.000 2.415 238 A HA 0.263 4.584 4.320 0.001 0.000 0.248 238 A C 0.153 177.667 177.584 -0.116 0.000 1.299 238 A CA -0.419 51.569 52.037 -0.080 0.000 0.899 238 A CB -1.377 17.594 19.000 -0.048 0.000 0.997 238 A HN 0.467 nan 8.150 nan 0.000 0.506 239 N N 0.000 118.634 118.700 -0.110 0.000 1.763 239 N HA 0.000 4.741 4.740 0.001 0.000 0.220 239 N CA 0.000 52.987 53.050 -0.104 0.000 0.885 239 N CB 0.000 38.447 38.487 -0.067 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667