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_A 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 0.000 176.307 176.300 0.011 0.000 1.140 2 M CA 0.000 55.307 55.300 0.012 0.000 0.988 2 M CB 0.000 32.611 32.600 0.018 0.000 1.302 3 A N 1.363 124.194 122.820 0.018 0.000 2.448 3 A HA 0.551 4.873 4.320 0.003 0.000 0.239 3 A C 0.058 177.653 177.584 0.018 0.000 1.080 3 A CA 0.218 52.267 52.037 0.019 0.000 0.779 3 A CB -0.242 18.782 19.000 0.039 0.000 1.026 3 A HN 1.120 nan 8.150 nan 0.000 0.499 4 D N 0.448 120.848 120.400 0.001 0.000 2.364 4 D HA 0.248 4.890 4.640 0.003 0.000 0.236 4 D C 0.070 176.386 176.300 0.026 0.000 1.221 4 D CA 0.972 54.972 54.000 -0.000 0.000 0.891 4 D CB 0.259 41.033 40.800 -0.043 0.000 1.190 4 D HN 0.417 nan 8.370 nan 0.000 0.449 5 T N 1.751 116.327 114.554 0.038 0.000 2.758 5 T HA 0.445 4.796 4.350 0.003 0.000 0.285 5 T C -0.044 174.692 174.700 0.060 0.000 0.981 5 T CA -0.618 61.520 62.100 0.064 0.000 0.965 5 T CB 0.594 69.500 68.868 0.064 0.000 0.927 5 T HN 0.100 nan 8.240 nan 0.000 0.448 6 I N 3.773 124.397 120.570 0.089 0.000 2.465 6 I HA 0.486 4.658 4.170 0.003 0.000 0.291 6 I C -0.335 175.871 176.117 0.149 0.000 1.014 6 I CA -0.969 60.370 61.300 0.064 0.000 1.093 6 I CB 1.799 39.686 38.000 -0.189 0.000 1.267 6 I HN 0.312 nan 8.210 nan 0.000 0.431 7 V N 4.938 124.926 119.914 0.123 0.000 2.495 7 V HA 0.897 5.019 4.120 0.003 0.000 0.298 7 V C 0.016 176.206 176.094 0.160 0.000 1.031 7 V CA -0.456 61.930 62.300 0.144 0.000 0.871 7 V CB 1.845 33.733 31.823 0.108 0.000 0.988 7 V HN 0.934 nan 8.190 nan 0.000 0.432 8 A N 3.973 126.913 122.820 0.199 0.000 2.572 8 A HA 0.868 5.189 4.320 0.003 0.000 0.295 8 A C -1.429 176.298 177.584 0.238 0.000 1.072 8 A CA -0.540 51.626 52.037 0.215 0.000 0.691 8 A CB 2.095 21.198 19.000 0.171 0.000 1.291 8 A HN 0.597 nan 8.150 nan 0.000 0.404 9 V N 2.308 122.399 119.914 0.295 0.000 2.370 9 V HA 0.432 4.553 4.120 0.003 0.000 0.283 9 V C -0.100 176.093 176.094 0.166 0.000 1.023 9 V CA -0.328 62.113 62.300 0.236 0.000 0.857 9 V CB 1.201 33.197 31.823 0.289 0.000 0.985 9 V HN 0.972 nan 8.190 nan 0.000 0.443 10 E N 5.228 125.481 120.200 0.088 0.000 2.179 10 E HA 0.637 4.989 4.350 0.003 0.000 0.275 10 E C -1.465 175.078 176.600 -0.095 0.000 0.945 10 E CA -0.983 55.430 56.400 0.023 0.000 0.792 10 E CB 1.888 31.616 29.700 0.047 0.000 1.125 10 E HN 0.330 nan 8.360 nan 0.000 0.397 11 L N 3.243 124.354 121.223 -0.186 0.000 2.287 11 L HA 0.244 4.585 4.340 0.003 0.000 0.280 11 L C -0.641 176.153 176.870 -0.126 0.000 1.055 11 L CA -0.231 54.342 54.840 -0.444 0.000 0.863 11 L CB 0.679 42.289 42.059 -0.747 0.000 1.245 11 L HN 0.622 nan 8.230 nan 0.000 0.432 12 D N 0.550 120.902 120.400 -0.080 0.000 2.412 12 D HA 0.157 4.799 4.640 0.003 0.000 0.224 12 D C 1.058 177.426 176.300 0.113 0.000 1.093 12 D CA 0.010 53.960 54.000 -0.083 0.000 0.850 12 D CB 1.330 41.868 40.800 -0.437 0.000 1.046 12 D HN 0.487 nan 8.370 nan 0.000 0.507 13 S N 3.139 118.997 115.700 0.264 0.000 2.496 13 S HA -0.043 4.429 4.470 0.003 0.000 0.224 13 S C 0.598 175.308 174.600 0.184 0.000 0.996 13 S CA 0.066 58.391 58.200 0.209 0.000 0.927 13 S CB -0.064 63.250 63.200 0.190 0.000 0.774 13 S HN 0.493 nan 8.310 nan 0.000 0.524 14 Y N 3.115 123.462 120.300 0.078 0.000 2.328 14 Y HA 0.532 5.084 4.550 0.003 0.000 0.333 14 Y C -3.168 172.809 175.900 0.128 0.000 0.958 14 Y CA -2.925 55.234 58.100 0.099 0.000 1.167 14 Y CB 1.590 40.121 38.460 0.118 0.000 1.151 14 Y HN -0.000 nan 8.280 nan 0.000 0.470 15 P HA 0.165 nan 4.420 nan 0.000 0.274 15 P C -1.334 175.765 177.300 -0.336 0.000 1.291 15 P CA 0.100 63.044 63.100 -0.260 0.000 0.815 15 P CB 0.181 31.732 31.700 -0.248 0.000 0.897 16 N N 1.314 119.980 118.700 -0.057 0.000 2.918 16 N HA 0.077 4.818 4.740 0.003 0.000 0.247 16 N C 1.197 176.691 175.510 -0.027 0.000 1.117 16 N CA -0.231 52.835 53.050 0.027 0.000 1.005 16 N CB 0.127 38.691 38.487 0.128 0.000 1.297 16 N HN 0.335 nan 8.380 nan 0.000 0.513 17 T N -2.605 111.910 114.554 -0.065 0.000 3.035 17 T HA -0.169 4.182 4.350 0.003 0.000 0.268 17 T C 1.303 175.976 174.700 -0.046 0.000 1.109 17 T CA 0.729 62.783 62.100 -0.077 0.000 1.119 17 T CB -0.076 68.741 68.868 -0.086 0.000 0.900 17 T HN 0.398 nan 8.240 nan 0.000 0.503 18 D N 2.723 123.113 120.400 -0.018 0.000 2.310 18 D HA -0.089 4.553 4.640 0.003 0.000 0.212 18 D C 1.531 177.820 176.300 -0.018 0.000 0.965 18 D CA 0.587 54.580 54.000 -0.012 0.000 0.879 18 D CB -0.481 40.322 40.800 0.004 0.000 0.921 18 D HN 0.777 nan 8.370 nan 0.000 0.510 19 I N -5.050 115.508 120.570 -0.020 0.000 3.762 19 I HA 0.616 4.788 4.170 0.003 0.000 0.333 19 I C 1.050 177.136 176.117 -0.052 0.000 1.566 19 I CA -0.292 60.990 61.300 -0.031 0.000 1.129 19 I CB 0.758 38.748 38.000 -0.017 0.000 1.218 19 I HN -0.002 nan 8.210 nan 0.000 0.456 20 G N 0.399 109.159 108.800 -0.066 0.000 2.175 20 G HA2 -0.239 3.723 3.960 0.003 0.000 0.244 20 G HA3 -0.239 3.723 3.960 0.003 0.000 0.244 20 G C -0.185 174.632 174.900 -0.138 0.000 0.982 20 G CA 0.043 45.087 45.100 -0.093 0.000 0.641 20 G HN 0.490 nan 8.290 nan 0.000 0.527 21 D N 2.133 122.451 120.400 -0.136 0.000 2.443 21 D HA 0.386 5.027 4.640 0.003 0.000 0.239 21 D C -1.448 174.619 176.300 -0.388 0.000 1.136 21 D CA -0.686 53.163 54.000 -0.252 0.000 0.879 21 D CB 0.920 41.663 40.800 -0.095 0.000 1.195 21 D HN 0.193 nan 8.370 nan 0.000 0.443 22 P HA -0.022 nan 4.420 nan 0.000 0.269 22 P C 0.095 176.950 177.300 -0.741 0.000 1.217 22 P CA -0.107 62.535 63.100 -0.764 0.000 0.783 22 P CB 0.455 31.458 31.700 -1.161 0.000 0.898 23 N N 1.256 119.578 118.700 -0.631 0.000 2.878 23 N HA 0.038 4.779 4.740 0.003 0.000 0.282 23 N C -1.026 174.397 175.510 -0.145 0.000 1.284 23 N CA -0.316 52.556 53.050 -0.297 0.000 1.053 23 N CB -0.508 37.914 38.487 -0.109 0.000 1.382 23 N HN 0.336 nan 8.380 nan 0.000 0.529 24 Y N -3.552 116.765 120.300 0.028 0.000 2.687 24 Y HA 0.467 5.018 4.550 0.002 0.000 0.338 24 Y C -3.131 172.897 175.900 0.212 0.000 1.189 24 Y CA -2.570 55.569 58.100 0.066 0.000 1.097 24 Y CB -0.113 38.380 38.460 0.056 0.000 1.342 24 Y HN -0.030 nan 8.280 nan 0.000 0.461 25 P HA 0.147 nan 4.420 nan 0.000 0.266 25 P C -0.820 176.831 177.300 0.585 0.000 1.195 25 P CA 0.855 64.135 63.100 0.300 0.000 0.768 25 P CB 0.197 31.893 31.700 -0.007 0.000 0.838 26 H N 1.280 120.662 119.070 0.521 0.000 3.037 26 H HA 0.542 5.100 4.556 0.004 0.000 0.355 26 H C -0.725 174.807 175.328 0.339 0.000 1.263 26 H CA -1.185 55.141 56.048 0.463 0.000 1.129 26 H CB 0.787 30.715 29.762 0.277 0.000 1.861 26 H HN 0.310 nan 8.280 nan 0.000 0.546 27 I N -0.511 120.214 120.570 0.257 0.000 2.498 27 I HA 0.866 5.038 4.170 0.003 0.000 0.301 27 I C -0.150 176.061 176.117 0.156 0.000 0.984 27 I CA -0.770 60.551 61.300 0.035 0.000 1.204 27 I CB 2.050 39.972 38.000 -0.129 0.000 1.362 27 I HN 0.759 nan 8.210 nan 0.000 0.471 28 G N 5.165 114.031 108.800 0.110 0.000 2.696 28 G HA2 0.662 4.624 3.960 0.003 0.000 0.295 28 G HA3 0.662 4.624 3.960 0.003 0.000 0.295 28 G C -1.478 173.474 174.900 0.087 0.000 1.398 28 G CA -0.805 44.370 45.100 0.124 0.000 0.920 28 G HN 0.644 nan 8.290 nan 0.000 0.492 29 I N 1.508 122.110 120.570 0.053 0.000 2.330 29 I HA 0.265 4.437 4.170 0.003 0.000 0.289 29 I C -1.019 175.084 176.117 -0.024 0.000 1.001 29 I CA -0.664 60.666 61.300 0.049 0.000 1.193 29 I CB 1.774 39.816 38.000 0.070 0.000 1.345 29 I HN 0.194 nan 8.210 nan 0.000 0.461 30 D N 7.898 128.328 120.400 0.050 0.000 2.303 30 D HA 0.419 5.060 4.640 0.003 0.000 0.236 30 D C -0.379 175.973 176.300 0.086 0.000 1.068 30 D CA -0.133 53.897 54.000 0.050 0.000 0.830 30 D CB 2.006 42.914 40.800 0.180 0.000 1.109 30 D HN 0.154 nan 8.370 nan 0.000 0.496 31 I N 2.599 123.174 120.570 0.008 0.000 2.428 31 I HA 0.139 4.311 4.170 0.003 0.000 0.279 31 I C 0.715 176.863 176.117 0.052 0.000 1.040 31 I CA -0.511 60.824 61.300 0.059 0.000 1.171 31 I CB 0.719 38.749 38.000 0.051 0.000 1.312 31 I HN 0.451 nan 8.210 nan 0.000 0.470 32 K N 1.559 122.053 120.400 0.158 0.000 3.349 32 K HA -0.199 4.122 4.320 0.003 0.000 0.310 32 K C 0.306 176.868 176.600 -0.063 0.000 1.267 32 K CA 1.081 57.472 56.287 0.173 0.000 0.920 32 K CB -0.929 31.628 32.500 0.096 0.000 1.240 32 K HN 0.607 nan 8.250 nan 0.000 0.453 33 S N -0.766 114.686 115.700 -0.413 0.000 2.537 33 S HA 0.457 4.929 4.470 0.003 0.000 0.270 33 S C 0.151 174.091 174.600 -1.100 0.000 1.142 33 S CA -0.833 56.872 58.200 -0.824 0.000 0.870 33 S CB 1.647 64.623 63.200 -0.374 0.000 1.112 33 S HN 0.158 nan 8.310 nan 0.000 0.466 34 I N 3.036 122.887 120.570 -1.198 0.000 2.614 34 I HA 0.185 4.356 4.170 0.003 0.000 0.258 34 I C 0.967 176.940 176.117 -0.241 0.000 1.189 34 I CA 1.046 62.019 61.300 -0.545 0.000 1.462 34 I CB -0.251 37.591 38.000 -0.263 0.000 1.092 34 I HN 0.565 nan 8.210 nan 0.000 0.442 35 R N 0.943 121.287 120.500 -0.260 0.000 2.248 35 R HA 0.254 4.595 4.340 0.003 0.000 0.337 35 R C 0.307 176.516 176.300 -0.152 0.000 1.106 35 R CA -0.182 55.822 56.100 -0.160 0.000 0.959 35 R CB 0.175 30.387 30.300 -0.146 0.000 1.075 35 R HN 0.164 nan 8.270 nan 0.000 0.480 36 S N 2.742 118.377 115.700 -0.108 0.000 2.560 36 S HA 0.007 4.479 4.470 0.003 0.000 0.284 36 S C 1.135 175.634 174.600 -0.168 0.000 1.327 36 S CA -0.351 57.786 58.200 -0.105 0.000 1.055 36 S CB 0.795 63.979 63.200 -0.026 0.000 0.868 36 S HN 0.446 nan 8.310 nan 0.000 0.506 37 K N 0.990 121.212 120.400 -0.296 0.000 2.296 37 K HA 0.132 4.454 4.320 0.003 0.000 0.200 37 K C 0.688 177.108 176.600 -0.299 0.000 1.048 37 K CA 0.458 56.471 56.287 -0.457 0.000 0.966 37 K CB 0.012 31.803 32.500 -1.181 0.000 0.754 37 K HN 0.453 nan 8.250 nan 0.000 0.466 38 S N 0.274 115.859 115.700 -0.191 0.000 2.543 38 S HA 0.385 4.857 4.470 0.003 0.000 0.271 38 S C -1.057 173.559 174.600 0.026 0.000 1.148 38 S CA -0.659 57.529 58.200 -0.020 0.000 0.914 38 S CB 1.470 64.718 63.200 0.079 0.000 1.096 38 S HN 0.280 nan 8.310 nan 0.000 0.471 39 T N 0.828 115.419 114.554 0.061 0.000 2.901 39 T HA 0.936 5.288 4.350 0.003 0.000 0.293 39 T C -0.664 174.127 174.700 0.153 0.000 1.084 39 T CA -0.722 61.445 62.100 0.111 0.000 1.008 39 T CB 1.630 70.535 68.868 0.063 0.000 1.170 39 T HN 1.203 nan 8.240 nan 0.000 0.509 40 A N 1.516 124.465 122.820 0.215 0.000 2.520 40 A HA 0.757 5.079 4.320 0.003 0.000 0.298 40 A C -0.223 177.563 177.584 0.338 0.000 1.051 40 A CA -1.077 51.095 52.037 0.225 0.000 0.690 40 A CB 1.495 20.589 19.000 0.157 0.000 1.281 40 A HN 1.127 nan 8.150 nan 0.000 0.402 41 R N 1.568 122.248 120.500 0.300 0.000 2.484 41 R HA 0.159 4.501 4.340 0.003 0.000 0.293 41 R C -1.130 175.371 176.300 0.335 0.000 1.023 41 R CA 0.074 56.346 56.100 0.285 0.000 1.037 41 R CB 0.366 30.534 30.300 -0.220 0.000 0.951 41 R HN 0.715 nan 8.270 nan 0.000 0.418 42 W N 6.644 128.065 121.300 0.202 0.000 2.329 42 W HA 0.305 4.967 4.660 0.002 0.000 0.312 42 W C -1.169 175.442 176.519 0.152 0.000 1.054 42 W CA -1.504 55.942 57.345 0.168 0.000 1.245 42 W CB 0.871 30.431 29.460 0.168 0.000 1.255 42 W HN 0.547 nan 8.180 nan 0.000 0.436 43 N N 8.078 126.896 118.700 0.198 0.000 2.663 43 N HA 0.092 4.834 4.740 0.003 0.000 0.250 43 N C 0.122 175.508 175.510 -0.206 0.000 1.129 43 N CA 0.035 53.062 53.050 -0.037 0.000 0.995 43 N CB 0.268 38.779 38.487 0.041 0.000 1.324 43 N HN 0.372 nan 8.380 nan 0.000 0.512 44 M N 0.777 119.995 119.600 -0.638 0.000 2.252 44 M HA -0.001 4.480 4.480 0.003 0.000 0.333 44 M C 0.582 176.659 176.300 -0.373 0.000 1.111 44 M CA 0.790 55.702 55.300 -0.647 0.000 1.140 44 M CB 0.362 32.467 32.600 -0.825 0.000 1.538 44 M HN 0.132 nan 8.290 nan 0.000 0.448 45 Q N 1.796 121.323 119.800 -0.456 0.000 2.849 45 Q HA 0.225 4.566 4.340 0.003 0.000 0.289 45 Q C -0.847 175.016 176.000 -0.228 0.000 1.012 45 Q CA -0.309 55.178 55.803 -0.526 0.000 0.899 45 Q CB 0.885 28.987 28.738 -1.061 0.000 1.235 45 Q HN 0.663 nan 8.270 nan 0.000 0.457 46 T N 0.293 114.782 114.554 -0.108 0.000 2.866 46 T HA 0.110 4.461 4.350 0.003 0.000 0.293 46 T C 1.305 176.005 174.700 0.000 0.000 1.005 46 T CA 1.474 63.573 62.100 -0.001 0.000 1.162 46 T CB 0.529 69.385 68.868 -0.020 0.000 0.968 46 T HN 0.916 nan 8.240 nan 0.000 0.530 47 G N 2.629 111.463 108.800 0.056 0.000 2.234 47 G HA2 -0.197 3.764 3.960 0.003 0.000 0.235 47 G HA3 -0.197 3.764 3.960 0.003 0.000 0.235 47 G C 0.101 175.024 174.900 0.037 0.000 0.997 47 G CA -0.294 44.829 45.100 0.039 0.000 0.623 47 G HN 0.596 nan 8.290 nan 0.000 0.514 48 K N 0.577 120.997 120.400 0.033 0.000 2.156 48 K HA 0.682 5.004 4.320 0.003 0.000 0.250 48 K C 0.215 176.889 176.600 0.123 0.000 0.955 48 K CA -0.818 55.499 56.287 0.050 0.000 0.855 48 K CB 2.297 34.778 32.500 -0.032 0.000 1.101 48 K HN 0.127 nan 8.250 nan 0.000 0.434 49 V N 1.917 121.871 119.914 0.067 0.000 2.470 49 V HA 0.256 4.378 4.120 0.003 0.000 0.276 49 V C 0.913 176.898 176.094 -0.182 0.000 1.040 49 V CA -0.132 62.124 62.300 -0.073 0.000 1.008 49 V CB 0.744 32.543 31.823 -0.040 0.000 0.990 49 V HN 0.856 nan 8.190 nan 0.000 0.477 50 G N 3.543 111.852 108.800 -0.819 0.000 2.509 50 G HA2 0.689 4.651 3.960 0.003 0.000 0.328 50 G HA3 0.689 4.651 3.960 0.003 0.000 0.328 50 G C -0.648 173.708 174.900 -0.908 0.000 1.194 50 G CA -0.441 43.934 45.100 -1.209 0.000 0.967 50 G HN 0.588 nan 8.290 nan 0.000 0.488 51 T N -0.423 113.807 114.554 -0.539 0.000 2.886 51 T HA 0.539 4.891 4.350 0.003 0.000 0.292 51 T C -0.798 173.659 174.700 -0.405 0.000 1.012 51 T CA -0.295 61.573 62.100 -0.387 0.000 0.982 51 T CB 1.914 70.600 68.868 -0.304 0.000 1.018 51 T HN 0.367 nan 8.240 nan 0.000 0.451 52 V N 4.099 123.634 119.914 -0.633 0.000 2.540 52 V HA 0.472 4.594 4.120 0.003 0.000 0.302 52 V C -0.717 175.001 176.094 -0.626 0.000 1.035 52 V CA -0.876 61.035 62.300 -0.648 0.000 0.873 52 V CB 1.583 32.813 31.823 -0.988 0.000 0.992 52 V HN 0.856 nan 8.190 nan 0.000 0.428 53 H N 4.982 123.942 119.070 -0.184 0.000 2.489 53 H HA 0.648 5.205 4.556 0.002 0.000 0.343 53 H C -0.931 174.348 175.328 -0.082 0.000 1.086 53 H CA -0.399 55.582 56.048 -0.113 0.000 1.198 53 H CB 2.475 32.187 29.762 -0.083 0.000 1.490 53 H HN 0.463 nan 8.280 nan 0.000 0.504 54 I N 2.076 122.676 120.570 0.049 0.000 2.545 54 I HA 0.266 4.438 4.170 0.003 0.000 0.292 54 I C -0.240 175.893 176.117 0.027 0.000 1.040 54 I CA -0.548 60.783 61.300 0.051 0.000 1.068 54 I CB 2.081 40.109 38.000 0.048 0.000 1.251 54 I HN 0.542 nan 8.210 nan 0.000 0.424 55 S N 4.749 120.438 115.700 -0.017 0.000 2.556 55 S HA 0.756 5.228 4.470 0.003 0.000 0.271 55 S C -1.363 173.107 174.600 -0.217 0.000 1.135 55 S CA -0.806 57.303 58.200 -0.151 0.000 0.858 55 S CB 2.185 65.315 63.200 -0.117 0.000 1.114 55 S HN 0.656 nan 8.310 nan 0.000 0.468 56 Y N 1.580 121.510 120.300 -0.616 0.000 2.521 56 Y HA 0.619 5.170 4.550 0.002 0.000 0.332 56 Y C -1.826 173.828 175.900 -0.410 0.000 1.121 56 Y CA -0.509 57.254 58.100 -0.562 0.000 1.037 56 Y CB 1.653 39.594 38.460 -0.864 0.000 1.330 56 Y HN 1.004 nan 8.280 nan 0.000 0.452 57 N N 2.507 120.525 118.700 -1.137 0.000 2.336 57 N HA 0.134 4.876 4.740 0.003 0.000 0.290 57 N C -0.280 174.617 175.510 -1.022 0.000 1.058 57 N CA 0.236 52.817 53.050 -0.782 0.000 0.865 57 N CB 2.279 40.517 38.487 -0.415 0.000 1.581 57 N HN 0.771 nan 8.380 nan 0.000 0.480 58 S N 1.591 116.942 115.700 -0.582 0.000 2.515 58 S HA -0.035 4.436 4.470 0.003 0.000 0.231 58 S C 1.591 176.064 174.600 -0.212 0.000 0.987 58 S CA 0.667 58.669 58.200 -0.330 0.000 0.936 58 S CB -0.111 63.054 63.200 -0.057 0.000 0.766 58 S HN 0.314 nan 8.310 nan 0.000 0.528 59 V N 2.075 121.876 119.914 -0.189 0.000 2.300 59 V HA 0.076 4.198 4.120 0.003 0.000 0.241 59 V C 3.118 179.125 176.094 -0.145 0.000 1.034 59 V CA 1.415 63.642 62.300 -0.121 0.000 1.021 59 V CB -1.452 30.319 31.823 -0.086 0.000 0.662 59 V HN 0.600 nan 8.190 nan 0.000 0.458 60 A N -0.913 121.792 122.820 -0.191 0.000 1.933 60 A HA -0.192 4.130 4.320 0.003 0.000 0.218 60 A C 1.361 178.847 177.584 -0.164 0.000 1.175 60 A CA 1.481 53.417 52.037 -0.168 0.000 0.628 60 A CB -0.465 18.431 19.000 -0.175 0.000 0.814 60 A HN 0.620 nan 8.150 nan 0.000 0.444 61 K N -1.807 118.450 120.400 -0.239 0.000 3.150 61 K HA -0.179 4.142 4.320 0.003 0.000 0.267 61 K C -0.076 176.524 176.600 -0.001 0.000 1.028 61 K CA 1.037 57.264 56.287 -0.099 0.000 0.753 61 K CB -1.308 31.163 32.500 -0.047 0.000 1.288 61 K HN 0.637 nan 8.250 nan 0.000 0.473 62 R N 1.377 121.865 120.500 -0.020 0.000 2.500 62 R HA 0.299 4.640 4.340 0.003 0.000 0.299 62 R C -1.423 174.973 176.300 0.160 0.000 1.038 62 R CA -0.873 55.255 56.100 0.046 0.000 0.903 62 R CB 0.854 31.137 30.300 -0.028 0.000 1.177 62 R HN 0.137 nan 8.270 nan 0.000 0.455 63 L N 3.010 124.392 121.223 0.266 0.000 2.276 63 L HA 0.519 4.861 4.340 0.003 0.000 0.286 63 L C -1.078 175.898 176.870 0.176 0.000 1.061 63 L CA 0.589 55.593 54.840 0.272 0.000 0.807 63 L CB 1.623 43.844 42.059 0.271 0.000 1.177 63 L HN 0.550 nan 8.230 nan 0.000 0.429 64 S N 3.313 119.083 115.700 0.117 0.000 2.568 64 S HA 0.968 5.440 4.470 0.003 0.000 0.293 64 S C -0.964 173.685 174.600 0.081 0.000 1.089 64 S CA -0.330 57.923 58.200 0.087 0.000 0.945 64 S CB 1.852 65.077 63.200 0.041 0.000 1.077 64 S HN 0.975 nan 8.310 nan 0.000 0.485 65 A N 1.261 124.123 122.820 0.070 0.000 2.486 65 A HA 0.852 5.174 4.320 0.003 0.000 0.300 65 A C -1.418 176.179 177.584 0.021 0.000 1.048 65 A CA -0.728 51.338 52.037 0.047 0.000 0.696 65 A CB 1.630 20.662 19.000 0.053 0.000 1.278 65 A HN 0.828 nan 8.150 nan 0.000 0.405 66 V N 2.363 122.280 119.914 0.006 0.000 2.686 66 V HA 0.750 4.872 4.120 0.003 0.000 0.306 66 V C -1.323 174.736 176.094 -0.057 0.000 1.065 66 V CA -0.513 61.789 62.300 0.003 0.000 0.894 66 V CB 1.701 33.550 31.823 0.044 0.000 1.004 66 V HN 1.449 nan 8.190 nan 0.000 0.424 67 V N 7.065 126.927 119.914 -0.086 0.000 2.495 67 V HA 0.964 5.086 4.120 0.003 0.000 0.298 67 V C -0.160 175.894 176.094 -0.068 0.000 1.031 67 V CA 0.655 62.865 62.300 -0.150 0.000 0.871 67 V CB 2.106 33.747 31.823 -0.304 0.000 0.988 67 V HN 1.355 nan 8.190 nan 0.000 0.432 68 S N 5.540 121.153 115.700 -0.146 0.000 2.651 68 S HA 0.830 5.302 4.470 0.003 0.000 0.279 68 S C -1.460 172.977 174.600 -0.272 0.000 1.148 68 S CA -0.707 57.444 58.200 -0.081 0.000 0.837 68 S CB 1.880 65.090 63.200 0.016 0.000 1.138 68 S HN 0.664 nan 8.310 nan 0.000 0.478 69 Y N -0.416 119.920 120.300 0.059 0.000 2.605 69 Y HA 0.635 5.186 4.550 0.003 0.000 0.343 69 Y C 0.695 176.606 175.900 0.018 0.000 1.036 69 Y CA -1.055 57.056 58.100 0.018 0.000 1.065 69 Y CB 1.858 40.339 38.460 0.036 0.000 1.288 69 Y HN 0.733 nan 8.280 nan 0.000 0.481 70 S N 1.011 116.814 115.700 0.172 0.000 2.596 70 S HA 0.293 4.764 4.470 0.003 0.000 0.298 70 S C 0.972 175.630 174.600 0.097 0.000 1.255 70 S CA 1.269 59.529 58.200 0.100 0.000 1.083 70 S CB -0.610 62.633 63.200 0.072 0.000 0.837 70 S HN 1.209 nan 8.310 nan 0.000 0.499 71 G N 3.668 112.513 108.800 0.076 0.000 2.179 71 G HA2 -0.221 3.740 3.960 0.003 0.000 0.257 71 G HA3 -0.221 3.740 3.960 0.003 0.000 0.257 71 G C 0.095 175.035 174.900 0.068 0.000 1.010 71 G CA 0.361 45.497 45.100 0.059 0.000 0.736 71 G HN 0.779 nan 8.290 nan 0.000 0.513 72 S N -0.815 114.948 115.700 0.105 0.000 2.677 72 S HA 0.805 5.276 4.470 0.003 0.000 0.304 72 S C 0.388 175.060 174.600 0.119 0.000 1.108 72 S CA -0.024 58.247 58.200 0.118 0.000 0.944 72 S CB 1.774 65.082 63.200 0.179 0.000 1.127 72 S HN 1.332 nan 8.310 nan 0.000 0.511 73 S N 1.329 117.096 115.700 0.112 0.000 2.564 73 S HA 0.442 4.914 4.470 0.003 0.000 0.278 73 S C 0.296 174.979 174.600 0.138 0.000 1.333 73 S CA -0.706 57.555 58.200 0.102 0.000 1.048 73 S CB 0.381 63.631 63.200 0.083 0.000 0.900 73 S HN 0.788 nan 8.310 nan 0.000 0.505 74 S N 1.914 117.679 115.700 0.109 0.000 2.646 74 S HA 0.614 5.086 4.470 0.003 0.000 0.276 74 S C -0.245 174.425 174.600 0.117 0.000 1.222 74 S CA -0.741 57.527 58.200 0.112 0.000 1.014 74 S CB 0.884 64.129 63.200 0.073 0.000 0.991 74 S HN 0.766 nan 8.310 nan 0.000 0.533 75 T N 2.257 116.884 114.554 0.122 0.000 2.797 75 T HA 0.681 5.032 4.350 0.003 0.000 0.279 75 T C -0.232 174.508 174.700 0.067 0.000 0.991 75 T CA -0.596 61.577 62.100 0.120 0.000 0.979 75 T CB 1.358 70.338 68.868 0.186 0.000 0.943 75 T HN 0.924 nan 8.240 nan 0.000 0.444 76 T N -0.372 114.223 114.554 0.068 0.000 2.887 76 T HA 0.830 5.182 4.350 0.003 0.000 0.288 76 T C -0.834 173.905 174.700 0.065 0.000 1.021 76 T CA -0.894 61.237 62.100 0.052 0.000 1.000 76 T CB 1.829 70.724 68.868 0.046 0.000 1.034 76 T HN 0.476 nan 8.240 nan 0.000 0.467 77 V N 0.910 120.863 119.914 0.064 0.000 2.932 77 V HA 0.779 4.900 4.120 0.003 0.000 0.307 77 V C -1.255 174.897 176.094 0.097 0.000 1.147 77 V CA -0.278 62.074 62.300 0.086 0.000 0.951 77 V CB 2.441 34.319 31.823 0.091 0.000 1.031 77 V HN 1.227 nan 8.190 nan 0.000 0.426 78 S N 4.196 119.968 115.700 0.120 0.000 2.564 78 S HA 0.813 5.285 4.470 0.003 0.000 0.274 78 S C -2.063 172.677 174.600 0.234 0.000 1.124 78 S CA -0.443 57.843 58.200 0.142 0.000 0.869 78 S CB 1.937 65.192 63.200 0.092 0.000 1.105 78 S HN 0.827 nan 8.310 nan 0.000 0.472 79 Y N 1.305 121.645 120.300 0.067 0.000 2.441 79 Y HA 0.351 4.902 4.550 0.001 0.000 0.334 79 Y C -1.666 174.277 175.900 0.073 0.000 1.061 79 Y CA -1.018 57.121 58.100 0.064 0.000 1.032 79 Y CB 1.153 39.655 38.460 0.069 0.000 1.266 79 Y HN 0.539 nan 8.280 nan 0.000 0.441 80 D N 4.687 124.821 120.400 -0.443 0.000 2.343 80 D HA 0.437 5.079 4.640 0.003 0.000 0.255 80 D C -0.975 175.016 176.300 -0.514 0.000 1.187 80 D CA 0.588 54.373 54.000 -0.358 0.000 0.875 80 D CB 1.646 42.283 40.800 -0.273 0.000 1.136 80 D HN 0.366 nan 8.370 nan 0.000 0.469 81 V N 2.308 122.127 119.914 -0.158 0.000 3.023 81 V HA 0.155 4.277 4.120 0.003 0.000 0.294 81 V C -1.843 174.300 176.094 0.082 0.000 1.324 81 V CA -0.874 61.399 62.300 -0.044 0.000 0.979 81 V CB 2.614 34.508 31.823 0.119 0.000 1.093 81 V HN 0.370 nan 8.190 nan 0.000 0.434 82 D N 5.173 125.596 120.400 0.037 0.000 2.428 82 D HA 0.335 4.976 4.640 0.003 0.000 0.221 82 D C 1.026 177.323 176.300 -0.006 0.000 1.123 82 D CA -0.117 53.904 54.000 0.035 0.000 0.869 82 D CB 1.391 42.167 40.800 -0.040 0.000 1.032 82 D HN 0.567 nan 8.370 nan 0.000 0.506 83 L N 3.509 124.724 121.223 -0.014 0.000 2.275 83 L HA -0.122 4.219 4.340 0.003 0.000 0.215 83 L C 2.031 178.846 176.870 -0.090 0.000 1.119 83 L CA 0.532 55.304 54.840 -0.113 0.000 0.790 83 L CB -0.331 41.529 42.059 -0.332 0.000 0.919 83 L HN 0.408 nan 8.230 nan 0.000 0.443 84 N N 0.555 119.147 118.700 -0.181 0.000 2.205 84 N HA -0.224 4.518 4.740 0.003 0.000 0.186 84 N C 1.459 176.886 175.510 -0.139 0.000 1.015 84 N CA 1.412 54.291 53.050 -0.286 0.000 0.862 84 N CB -0.044 37.987 38.487 -0.760 0.000 0.986 84 N HN 0.200 nan 8.380 nan 0.000 0.429 85 N N -0.760 117.881 118.700 -0.097 0.000 2.515 85 N HA 0.005 4.747 4.740 0.003 0.000 0.185 85 N C 0.889 176.400 175.510 0.001 0.000 1.109 85 N CA 0.406 53.435 53.050 -0.035 0.000 0.903 85 N CB 0.416 38.889 38.487 -0.024 0.000 0.969 85 N HN 0.207 nan 8.380 nan 0.000 0.450 86 V N -0.099 119.817 119.914 0.004 0.000 2.854 86 V HA 0.219 4.341 4.120 0.003 0.000 0.236 86 V C 0.929 177.047 176.094 0.040 0.000 1.157 86 V CA 0.365 62.684 62.300 0.031 0.000 1.187 86 V CB 0.341 32.187 31.823 0.038 0.000 0.949 86 V HN 0.002 nan 8.190 nan 0.000 0.488 87 L N 1.746 122.990 121.223 0.035 0.000 2.375 87 L HA 0.434 4.775 4.340 0.003 0.000 0.268 87 L C -2.124 174.792 176.870 0.077 0.000 1.058 87 L CA -1.737 53.136 54.840 0.055 0.000 0.803 87 L CB 0.835 42.923 42.059 0.047 0.000 1.212 87 L HN 0.146 nan 8.230 nan 0.000 0.451 88 P HA 0.072 nan 4.420 nan 0.000 0.272 88 P C -0.095 177.309 177.300 0.173 0.000 1.240 88 P CA -0.287 62.899 63.100 0.142 0.000 0.791 88 P CB 0.659 32.452 31.700 0.154 0.000 0.978 89 E N -0.371 119.958 120.200 0.215 0.000 2.153 89 E HA -0.137 4.215 4.350 0.003 0.000 0.194 89 E C -0.134 176.533 176.600 0.111 0.000 0.988 89 E CA 1.282 57.801 56.400 0.197 0.000 0.811 89 E CB -0.051 29.788 29.700 0.232 0.000 0.746 89 E HN 0.481 nan 8.360 nan 0.000 0.466 90 W N 0.955 122.374 121.300 0.198 0.000 2.478 90 W HA 0.345 5.007 4.660 0.003 0.000 0.318 90 W C -0.236 176.337 176.519 0.089 0.000 1.062 90 W CA -0.751 56.682 57.345 0.146 0.000 1.210 90 W CB 1.317 30.814 29.460 0.062 0.000 1.325 90 W HN -0.259 nan 8.180 nan 0.000 0.496 91 V N 0.539 120.630 119.914 0.295 0.000 3.102 91 V HA 0.696 4.817 4.120 0.003 0.000 0.312 91 V C -0.550 175.605 176.094 0.102 0.000 1.135 91 V CA -1.829 60.557 62.300 0.143 0.000 1.022 91 V CB 2.088 33.943 31.823 0.055 0.000 1.056 91 V HN 0.574 nan 8.190 nan 0.000 0.436 92 R N 0.524 121.020 120.500 -0.005 0.000 2.732 92 R HA 0.836 5.177 4.340 0.003 0.000 0.278 92 R C -0.888 175.260 176.300 -0.254 0.000 0.976 92 R CA -0.600 55.454 56.100 -0.078 0.000 0.963 92 R CB 2.200 32.447 30.300 -0.087 0.000 1.150 92 R HN 0.981 nan 8.270 nan 0.000 0.478 93 V N -1.116 118.624 119.914 -0.290 0.000 2.667 93 V HA 1.003 5.125 4.120 0.003 0.000 0.308 93 V C -0.002 175.866 176.094 -0.376 0.000 1.048 93 V CA -0.384 61.611 62.300 -0.507 0.000 0.928 93 V CB 1.634 33.116 31.823 -0.568 0.000 1.004 93 V HN 0.908 nan 8.190 nan 0.000 0.444 94 G N 2.332 110.640 108.800 -0.820 0.000 2.600 94 G HA2 0.644 4.606 3.960 0.003 0.000 0.293 94 G HA3 0.644 4.606 3.960 0.003 0.000 0.293 94 G C -1.899 172.561 174.900 -0.733 0.000 1.408 94 G CA -1.016 43.704 45.100 -0.634 0.000 0.782 94 G HN 0.894 nan 8.290 nan 0.000 0.482 95 L N 0.763 121.691 121.223 -0.492 0.000 2.362 95 L HA 0.785 5.126 4.340 0.003 0.000 0.271 95 L C 0.223 177.044 176.870 -0.082 0.000 1.002 95 L CA -0.893 53.707 54.840 -0.399 0.000 0.818 95 L CB 2.352 43.938 42.059 -0.789 0.000 1.298 95 L HN 0.812 nan 8.230 nan 0.000 0.420 96 S N 1.215 116.852 115.700 -0.104 0.000 2.627 96 S HA 0.993 5.464 4.470 0.003 0.000 0.283 96 S C -0.958 173.538 174.600 -0.172 0.000 1.127 96 S CA -0.526 57.582 58.200 -0.154 0.000 0.863 96 S CB 2.646 65.663 63.200 -0.306 0.000 1.121 96 S HN 0.935 nan 8.310 nan 0.000 0.479 97 A N 0.768 123.501 122.820 -0.144 0.000 2.608 97 A HA 0.908 5.230 4.320 0.003 0.000 0.292 97 A C -0.462 177.076 177.584 -0.077 0.000 1.066 97 A CA -0.415 51.560 52.037 -0.103 0.000 0.676 97 A CB 1.126 20.072 19.000 -0.091 0.000 1.277 97 A HN 1.843 nan 8.150 nan 0.000 0.413 98 T N -1.305 113.221 114.554 -0.047 0.000 2.864 98 T HA 0.885 5.236 4.350 0.003 0.000 0.299 98 T C -0.170 174.522 174.700 -0.013 0.000 1.166 98 T CA -0.031 62.048 62.100 -0.035 0.000 1.007 98 T CB 1.519 70.363 68.868 -0.039 0.000 1.219 98 T HN 1.838 nan 8.240 nan 0.000 0.506 99 T N -1.908 112.635 114.554 -0.019 0.000 2.907 99 T HA 0.907 5.259 4.350 0.003 0.000 0.290 99 T C 0.371 175.038 174.700 -0.055 0.000 1.066 99 T CA -0.222 61.865 62.100 -0.021 0.000 1.012 99 T CB 1.682 70.547 68.868 -0.004 0.000 1.184 99 T HN 1.165 nan 8.240 nan 0.000 0.522 100 G N -0.293 108.452 108.800 -0.093 0.000 3.354 100 G HA2 0.456 4.417 3.960 0.003 0.000 0.174 100 G HA3 0.456 4.417 3.960 0.003 0.000 0.174 100 G C 0.397 175.185 174.900 -0.188 0.000 1.140 100 G CA -0.113 44.903 45.100 -0.141 0.000 0.897 100 G HN 0.791 nan 8.290 nan 0.000 0.685 101 L N -0.459 120.571 121.223 -0.322 0.000 2.046 101 L HA 0.268 4.609 4.340 0.003 0.000 0.208 101 L C 0.562 177.176 176.870 -0.427 0.000 1.077 101 L CA 1.162 55.740 54.840 -0.437 0.000 0.747 101 L CB -0.602 41.053 42.059 -0.673 0.000 0.896 101 L HN 0.349 nan 8.230 nan 0.000 0.432 102 Y N 0.140 120.329 120.300 -0.184 0.000 2.519 102 Y HA 0.551 5.103 4.550 0.002 0.000 0.324 102 Y C 0.391 176.227 175.900 -0.107 0.000 1.214 102 Y CA -1.324 56.688 58.100 -0.147 0.000 1.260 102 Y CB 0.529 38.870 38.460 -0.198 0.000 1.311 102 Y HN 0.039 nan 8.280 nan 0.000 0.505 103 K N -0.161 120.316 120.400 0.128 0.000 2.533 103 K HA 0.760 5.081 4.320 0.003 0.000 0.284 103 K C -1.769 174.874 176.600 0.072 0.000 1.025 103 K CA -1.010 55.318 56.287 0.069 0.000 0.900 103 K CB 3.358 35.890 32.500 0.053 0.000 1.519 103 K HN 0.787 nan 8.250 nan 0.000 0.432 104 E N -0.237 120.003 120.200 0.067 0.000 2.392 104 E HA 0.131 4.482 4.350 0.003 0.000 0.281 104 E C -1.405 175.242 176.600 0.078 0.000 1.088 104 E CA -0.980 55.467 56.400 0.079 0.000 0.850 104 E CB 1.257 31.016 29.700 0.099 0.000 1.267 104 E HN 0.724 nan 8.360 nan 0.000 0.438 105 T N -0.110 114.496 114.554 0.088 0.000 2.884 105 T HA 0.331 4.683 4.350 0.003 0.000 0.298 105 T C -0.156 174.602 174.700 0.097 0.000 0.998 105 T CA -0.477 61.674 62.100 0.084 0.000 1.124 105 T CB 0.050 68.968 68.868 0.085 0.000 0.931 105 T HN 0.495 nan 8.240 nan 0.000 0.531 106 N N 1.781 120.517 118.700 0.061 0.000 2.990 106 N HA 0.267 5.009 4.740 0.003 0.000 0.288 106 N C -0.996 174.529 175.510 0.025 0.000 1.624 106 N CA -0.543 52.540 53.050 0.055 0.000 0.961 106 N CB 0.948 39.439 38.487 0.006 0.000 1.259 106 N HN 0.600 nan 8.380 nan 0.000 0.489 107 T N 1.539 116.145 114.554 0.087 0.000 2.771 107 T HA 0.346 4.698 4.350 0.003 0.000 0.291 107 T C 0.154 174.928 174.700 0.124 0.000 0.954 107 T CA -0.304 61.828 62.100 0.053 0.000 1.045 107 T CB 1.017 69.927 68.868 0.070 0.000 0.917 107 T HN 0.108 nan 8.240 nan 0.000 0.484 108 I N 4.724 125.319 120.570 0.041 0.000 2.339 108 I HA 0.222 4.393 4.170 0.003 0.000 0.290 108 I C 0.255 176.549 176.117 0.295 0.000 0.994 108 I CA -0.701 60.690 61.300 0.152 0.000 1.191 108 I CB 1.371 39.350 38.000 -0.036 0.000 1.343 108 I HN 0.487 nan 8.210 nan 0.000 0.458 109 L N 4.251 125.694 121.223 0.367 0.000 2.463 109 L HA 0.160 4.502 4.340 0.003 0.000 0.219 109 L C 0.873 177.983 176.870 0.401 0.000 1.088 109 L CA 0.545 55.600 54.840 0.359 0.000 0.849 109 L CB -0.648 41.545 42.059 0.223 0.000 1.012 109 L HN 0.796 nan 8.230 nan 0.000 0.468 110 S N -2.884 113.082 115.700 0.443 0.000 2.567 110 S HA 0.554 5.026 4.470 0.003 0.000 0.270 110 S C -2.140 172.762 174.600 0.503 0.000 1.152 110 S CA -0.775 57.574 58.200 0.249 0.000 0.835 110 S CB 1.718 64.891 63.200 -0.044 0.000 1.115 110 S HN 0.091 nan 8.310 nan 0.000 0.459 111 W N 1.827 123.246 121.300 0.197 0.000 3.544 111 W HA 0.716 5.377 4.660 0.002 0.000 0.326 111 W C -1.447 175.148 176.519 0.126 0.000 1.137 111 W CA -0.355 57.191 57.345 0.336 0.000 1.252 111 W CB 1.531 31.371 29.460 0.634 0.000 1.302 111 W HN 1.007 nan 8.180 nan 0.000 0.467 112 S N 5.320 121.076 115.700 0.094 0.000 2.568 112 S HA 0.896 5.368 4.470 0.003 0.000 0.293 112 S C -1.857 172.484 174.600 -0.432 0.000 1.089 112 S CA -0.399 57.605 58.200 -0.326 0.000 0.945 112 S CB 1.063 64.185 63.200 -0.130 0.000 1.077 112 S HN 0.544 nan 8.310 nan 0.000 0.485 113 F N 1.654 120.971 119.950 -1.056 0.000 2.635 113 F HA 0.573 5.102 4.527 0.002 0.000 0.314 113 F C -1.182 174.247 175.800 -0.619 0.000 1.119 113 F CA -0.097 57.376 58.000 -0.880 0.000 1.000 113 F CB 1.718 39.915 39.000 -1.338 0.000 1.278 113 F HN 0.520 nan 8.300 nan 0.000 0.446 114 T N 3.556 117.546 114.554 -0.940 0.000 2.886 114 T HA 0.654 5.006 4.350 0.003 0.000 0.292 114 T C -1.074 173.123 174.700 -0.838 0.000 1.012 114 T CA -0.790 60.939 62.100 -0.618 0.000 0.982 114 T CB 1.600 70.304 68.868 -0.273 0.000 1.018 114 T HN 0.702 nan 8.240 nan 0.000 0.451 115 S N 2.470 117.902 115.700 -0.447 0.000 2.548 115 S HA 0.814 5.286 4.470 0.003 0.000 0.286 115 S C -1.373 173.217 174.600 -0.017 0.000 1.098 115 S CA -1.053 57.057 58.200 -0.149 0.000 0.930 115 S CB 1.954 65.207 63.200 0.087 0.000 1.070 115 S HN 0.601 nan 8.310 nan 0.000 0.480 116 K N 1.362 121.774 120.400 0.019 0.000 2.464 116 K HA 0.543 4.865 4.320 0.003 0.000 0.253 116 K C -1.743 174.869 176.600 0.020 0.000 0.933 116 K CA -0.661 55.630 56.287 0.007 0.000 0.801 116 K CB 2.337 34.823 32.500 -0.024 0.000 1.271 116 K HN 0.607 nan 8.250 nan 0.000 0.430 117 L N 3.103 124.314 121.223 -0.019 0.000 2.372 117 L HA 0.412 4.754 4.340 0.003 0.000 0.273 117 L C -1.278 175.541 176.870 -0.086 0.000 0.989 117 L CA -0.690 54.107 54.840 -0.071 0.000 0.841 117 L CB 1.426 43.385 42.059 -0.167 0.000 1.225 117 L HN 0.508 nan 8.230 nan 0.000 0.414 118 K N 2.244 122.596 120.400 -0.081 0.000 2.206 118 K HA 0.533 4.855 4.320 0.003 0.000 0.264 118 K C -0.038 176.491 176.600 -0.118 0.000 0.967 118 K CA -0.432 55.808 56.287 -0.078 0.000 0.844 118 K CB 2.112 34.584 32.500 -0.048 0.000 1.099 118 K HN 0.571 nan 8.250 nan 0.000 0.441 119 T N -1.820 112.666 114.554 -0.114 0.000 2.804 119 T HA 0.212 4.563 4.350 0.003 0.000 0.272 119 T C 1.065 175.715 174.700 -0.082 0.000 0.986 119 T CA -0.703 61.318 62.100 -0.132 0.000 0.999 119 T CB 0.757 69.536 68.868 -0.148 0.000 1.307 119 T HN 0.567 nan 8.240 nan 0.000 0.586 120 N N 0.500 119.155 118.700 -0.076 0.000 2.111 120 N HA -0.195 4.546 4.740 0.003 0.000 0.197 120 N C 1.449 176.937 175.510 -0.038 0.000 1.011 120 N CA 1.802 54.823 53.050 -0.048 0.000 0.880 120 N CB -0.189 38.272 38.487 -0.044 0.000 1.031 120 N HN 0.709 nan 8.380 nan 0.000 0.444 121 S N -0.451 115.225 115.700 -0.040 0.000 2.539 121 S HA 0.232 4.703 4.470 0.003 0.000 0.221 121 S C 1.104 175.690 174.600 -0.024 0.000 0.987 121 S CA -0.306 57.877 58.200 -0.028 0.000 0.929 121 S CB 0.504 63.690 63.200 -0.024 0.000 0.832 121 S HN 0.297 nan 8.310 nan 0.000 0.492 122 I N 0.505 121.058 120.570 -0.029 0.000 4.381 122 I HA -0.369 3.803 4.170 0.003 0.000 0.070 122 I C 1.614 177.720 176.117 -0.019 0.000 0.586 122 I CA 1.752 63.037 61.300 -0.024 0.000 1.055 122 I CB -2.433 35.555 38.000 -0.020 0.000 0.943 122 I HN 0.504 nan 8.210 nan 0.000 0.171 123 A N 0.550 123.362 122.820 -0.014 0.000 2.359 123 A HA 0.230 4.552 4.320 0.003 0.000 0.240 123 A C 0.475 178.055 177.584 -0.006 0.000 1.306 123 A CA 0.889 52.922 52.037 -0.007 0.000 0.898 123 A CB -0.532 18.466 19.000 -0.003 0.000 0.956 123 A HN 0.499 nan 8.150 nan 0.000 0.497 124 D N 0.556 120.947 120.400 -0.016 0.000 2.408 124 D HA 0.405 5.046 4.640 0.003 0.000 0.261 124 D C -0.380 175.898 176.300 -0.036 0.000 1.190 124 D CA -0.101 53.886 54.000 -0.020 0.000 0.910 124 D CB 0.368 41.150 40.800 -0.029 0.000 1.097 124 D HN 0.627 nan 8.370 nan 0.000 0.522 125 E N 1.566 121.755 120.200 -0.019 0.000 2.447 125 E HA 0.472 4.824 4.350 0.003 0.000 0.279 125 E C -1.653 174.950 176.600 0.005 0.000 1.053 125 E CA -1.071 55.312 56.400 -0.028 0.000 0.840 125 E CB 1.465 31.148 29.700 -0.029 0.000 1.409 125 E HN 0.082 nan 8.360 nan 0.000 0.461 126 N N 0.506 119.207 118.700 0.002 0.000 2.446 126 N HA 0.337 5.079 4.740 0.003 0.000 0.272 126 N C -2.015 173.517 175.510 0.037 0.000 1.127 126 N CA -0.038 53.037 53.050 0.042 0.000 0.896 126 N CB 2.258 40.792 38.487 0.078 0.000 1.658 126 N HN 0.762 nan 8.380 nan 0.000 0.483 127 S N 2.471 118.209 115.700 0.062 0.000 2.564 127 S HA 0.732 5.204 4.470 0.003 0.000 0.274 127 S C -1.240 173.424 174.600 0.106 0.000 1.124 127 S CA -0.849 57.388 58.200 0.061 0.000 0.869 127 S CB 1.907 65.122 63.200 0.024 0.000 1.105 127 S HN 0.609 nan 8.310 nan 0.000 0.472 128 L N 2.127 123.419 121.223 0.114 0.000 2.464 128 L HA 0.695 5.036 4.340 0.003 0.000 0.266 128 L C -1.971 174.960 176.870 0.101 0.000 0.965 128 L CA -0.461 54.476 54.840 0.161 0.000 0.833 128 L CB 2.041 44.262 42.059 0.270 0.000 1.296 128 L HN 1.145 nan 8.230 nan 0.000 0.405 129 H N 4.409 123.456 119.070 -0.039 0.000 2.771 129 H HA 0.686 5.243 4.556 0.003 0.000 0.361 129 H C -1.661 173.561 175.328 -0.177 0.000 1.108 129 H CA -0.512 55.424 56.048 -0.186 0.000 1.201 129 H CB 1.675 31.335 29.762 -0.170 0.000 1.681 129 H HN 0.486 nan 8.280 nan 0.000 0.534 130 F N 1.458 120.807 119.950 -1.002 0.000 2.599 130 F HA 0.754 5.283 4.527 0.003 0.000 0.311 130 F C -1.246 173.784 175.800 -1.282 0.000 1.076 130 F CA -1.026 56.295 58.000 -1.132 0.000 0.937 130 F CB 1.806 40.059 39.000 -1.245 0.000 1.282 130 F HN 0.493 nan 8.300 nan 0.000 0.460 131 S N 1.793 116.964 115.700 -0.880 0.000 2.614 131 S HA 0.752 5.224 4.470 0.003 0.000 0.275 131 S C -2.049 172.164 174.600 -0.646 0.000 1.161 131 S CA -0.425 57.383 58.200 -0.653 0.000 0.969 131 S CB 0.497 63.539 63.200 -0.263 0.000 1.059 131 S HN 0.508 nan 8.310 nan 0.000 0.482 132 F N 3.515 123.372 119.950 -0.156 0.000 2.460 132 F HA 0.422 4.951 4.527 0.003 0.000 0.341 132 F C 0.021 175.520 175.800 -0.502 0.000 1.130 132 F CA -0.757 57.054 58.000 -0.315 0.000 0.962 132 F CB 1.233 39.920 39.000 -0.522 0.000 1.171 132 F HN 0.540 nan 8.300 nan 0.000 0.436 133 H N 3.032 122.077 119.070 -0.041 0.000 2.581 133 H HA 0.493 5.051 4.556 0.003 0.000 0.308 133 H C -0.334 174.936 175.328 -0.097 0.000 1.040 133 H CA -0.838 55.186 56.048 -0.041 0.000 1.231 133 H CB 0.816 30.585 29.762 0.011 0.000 1.396 133 H HN 0.504 nan 8.280 nan 0.000 0.467 134 K N 0.901 121.257 120.400 -0.072 0.000 0.975 134 K HA -0.233 4.089 4.320 0.003 0.000 0.771 134 K C -1.223 175.160 176.600 -0.362 0.000 2.087 134 K CA 0.767 57.017 56.287 -0.062 0.000 1.461 134 K CB -0.220 32.339 32.500 0.098 0.000 2.591 134 K HN 0.331 nan 8.250 nan 0.000 0.353 135 F N -0.211 119.777 119.950 0.064 0.000 2.576 135 F HA 0.341 4.870 4.527 0.003 0.000 0.313 135 F C 0.643 176.434 175.800 -0.015 0.000 1.078 135 F CA -0.700 57.291 58.000 -0.015 0.000 0.921 135 F CB 1.997 40.960 39.000 -0.062 0.000 1.232 135 F HN 0.449 nan 8.300 nan 0.000 0.459 136 S N 0.834 116.605 115.700 0.119 0.000 2.579 136 S HA 0.042 4.513 4.470 0.003 0.000 0.275 136 S C 0.893 175.540 174.600 0.078 0.000 1.345 136 S CA -0.257 57.987 58.200 0.073 0.000 1.031 136 S CB 0.949 64.168 63.200 0.031 0.000 0.892 136 S HN 0.780 nan 8.310 nan 0.000 0.529 137 Q N 1.133 120.971 119.800 0.065 0.000 2.297 137 Q HA -0.052 4.290 4.340 0.003 0.000 0.204 137 Q C 0.161 176.192 176.000 0.051 0.000 0.962 137 Q CA 0.781 56.623 55.803 0.065 0.000 0.879 137 Q CB -0.126 28.651 28.738 0.065 0.000 0.947 137 Q HN 0.819 nan 8.270 nan 0.000 0.462 138 N N 0.270 118.989 118.700 0.033 0.000 2.841 138 N HA 0.169 4.911 4.740 0.003 0.000 0.257 138 N C -2.977 172.531 175.510 -0.003 0.000 1.396 138 N CA -1.600 51.460 53.050 0.017 0.000 0.823 138 N CB 1.243 39.737 38.487 0.011 0.000 1.162 138 N HN -0.160 nan 8.380 nan 0.000 0.503 139 P HA 0.239 nan 4.420 nan 0.000 0.280 139 P C 0.356 177.618 177.300 -0.064 0.000 1.386 139 P CA -0.285 62.791 63.100 -0.040 0.000 0.899 139 P CB 1.109 32.781 31.700 -0.046 0.000 1.098 140 K N 1.966 122.310 120.400 -0.093 0.000 2.432 140 K HA -0.047 4.274 4.320 0.003 0.000 0.196 140 K C 0.602 177.023 176.600 -0.298 0.000 1.038 140 K CA 0.900 57.089 56.287 -0.164 0.000 0.986 140 K CB -0.031 32.367 32.500 -0.169 0.000 0.782 140 K HN 0.489 nan 8.250 nan 0.000 0.485 141 D N 0.269 120.538 120.400 -0.217 0.000 2.328 141 D HA 0.026 4.668 4.640 0.003 0.000 0.221 141 D C 0.457 176.671 176.300 -0.142 0.000 1.072 141 D CA -0.008 53.838 54.000 -0.256 0.000 0.850 141 D CB -0.073 40.675 40.800 -0.088 0.000 0.922 141 D HN 0.036 nan 8.370 nan 0.000 0.516 142 L N 0.354 121.555 121.223 -0.036 0.000 2.346 142 L HA 0.477 4.819 4.340 0.003 0.000 0.274 142 L C -0.161 176.758 176.870 0.082 0.000 1.007 142 L CA -1.148 53.710 54.840 0.030 0.000 0.818 142 L CB 2.508 44.573 42.059 0.011 0.000 1.284 142 L HN -0.221 nan 8.230 nan 0.000 0.424 143 I N 3.805 124.403 120.570 0.046 0.000 2.297 143 I HA 0.268 4.440 4.170 0.003 0.000 0.291 143 I C -0.380 175.740 176.117 0.006 0.000 1.033 143 I CA -0.223 61.083 61.300 0.010 0.000 1.253 143 I CB 0.888 38.841 38.000 -0.079 0.000 1.396 143 I HN 0.306 nan 8.210 nan 0.000 0.476 144 L N 7.334 128.560 121.223 0.005 0.000 2.292 144 L HA 0.435 4.776 4.340 0.003 0.000 0.284 144 L C -0.174 176.693 176.870 -0.006 0.000 1.065 144 L CA -0.421 54.416 54.840 -0.004 0.000 0.806 144 L CB 0.862 42.923 42.059 0.003 0.000 1.175 144 L HN 0.569 nan 8.230 nan 0.000 0.431 145 Q N 1.721 121.513 119.800 -0.012 0.000 2.365 145 Q HA 0.577 4.919 4.340 0.003 0.000 0.269 145 Q C 0.519 176.506 176.000 -0.022 0.000 1.061 145 Q CA -0.163 55.628 55.803 -0.020 0.000 0.816 145 Q CB 2.522 31.245 28.738 -0.025 0.000 1.325 145 Q HN 0.827 nan 8.270 nan 0.000 0.446 146 G N 2.511 111.296 108.800 -0.024 0.000 2.591 146 G HA2 -0.337 3.625 3.960 0.003 0.000 0.298 146 G HA3 -0.337 3.625 3.960 0.003 0.000 0.298 146 G C 0.066 174.963 174.900 -0.004 0.000 1.195 146 G CA 0.481 45.566 45.100 -0.024 0.000 0.989 146 G HN 0.732 nan 8.290 nan 0.000 0.551 147 D N 1.991 122.395 120.400 0.006 0.000 2.340 147 D HA 0.443 5.085 4.640 0.003 0.000 0.220 147 D C 1.520 177.906 176.300 0.143 0.000 1.039 147 D CA 0.936 54.963 54.000 0.045 0.000 0.866 147 D CB -0.221 40.602 40.800 0.038 0.000 0.913 147 D HN 0.860 nan 8.370 nan 0.000 0.523 148 A N 0.915 123.788 122.820 0.088 0.000 2.498 148 A HA 0.406 4.728 4.320 0.003 0.000 0.239 148 A C -0.094 177.611 177.584 0.202 0.000 1.068 148 A CA 0.115 52.202 52.037 0.083 0.000 0.766 148 A CB -0.312 18.667 19.000 -0.035 0.000 1.003 148 A HN 0.192 nan 8.150 nan 0.000 0.497 149 F N -1.108 118.793 119.950 -0.083 0.000 2.719 149 F HA 0.650 5.178 4.527 0.003 0.000 0.309 149 F C -0.612 175.140 175.800 -0.080 0.000 1.138 149 F CA -0.854 57.105 58.000 -0.068 0.000 0.943 149 F CB 0.804 39.779 39.000 -0.042 0.000 1.304 149 F HN 0.333 nan 8.300 nan 0.000 0.445 150 T N 2.390 116.882 114.554 -0.103 0.000 2.767 150 T HA 0.430 4.782 4.350 0.003 0.000 0.288 150 T C -0.562 174.118 174.700 -0.034 0.000 0.963 150 T CA -0.362 61.635 62.100 -0.172 0.000 1.019 150 T CB 0.861 69.715 68.868 -0.023 0.000 0.923 150 T HN 0.759 nan 8.240 nan 0.000 0.468 151 D N 1.322 121.637 120.400 -0.141 0.000 2.478 151 D HA 0.159 4.801 4.640 0.003 0.000 0.269 151 D C 1.390 177.748 176.300 0.096 0.000 1.232 151 D CA -0.701 53.345 54.000 0.077 0.000 1.059 151 D CB 0.206 41.024 40.800 0.031 0.000 1.104 151 D HN 0.352 nan 8.370 nan 0.000 0.566 152 S N -1.332 114.436 115.700 0.113 0.000 2.481 152 S HA -0.125 4.347 4.470 0.003 0.000 0.231 152 S C 0.826 175.471 174.600 0.075 0.000 0.996 152 S CA 0.517 58.770 58.200 0.088 0.000 0.942 152 S CB -0.298 62.950 63.200 0.080 0.000 0.768 152 S HN 0.467 nan 8.310 nan 0.000 0.520 153 D N 1.408 121.852 120.400 0.072 0.000 2.349 153 D HA 0.209 4.850 4.640 0.003 0.000 0.224 153 D C 1.478 177.832 176.300 0.089 0.000 1.029 153 D CA 0.834 54.877 54.000 0.073 0.000 0.879 153 D CB -0.045 40.796 40.800 0.068 0.000 0.906 153 D HN 0.610 nan 8.370 nan 0.000 0.528 154 G N 1.049 109.907 108.800 0.097 0.000 2.141 154 G HA2 -0.244 3.718 3.960 0.003 0.000 0.242 154 G HA3 -0.244 3.718 3.960 0.003 0.000 0.242 154 G C 0.154 175.185 174.900 0.219 0.000 0.982 154 G CA -0.389 44.797 45.100 0.143 0.000 0.662 154 G HN 0.196 nan 8.290 nan 0.000 0.527 155 N N -0.032 118.745 118.700 0.129 0.000 2.498 155 N HA 0.504 5.246 4.740 0.003 0.000 0.287 155 N C -0.126 175.322 175.510 -0.103 0.000 1.097 155 N CA -0.508 52.611 53.050 0.114 0.000 0.973 155 N CB 1.815 40.333 38.487 0.052 0.000 1.153 155 N HN 0.299 nan 8.380 nan 0.000 0.472 156 L N 2.346 123.398 121.223 -0.286 0.000 2.278 156 L HA 0.186 4.528 4.340 0.003 0.000 0.287 156 L C -0.380 176.223 176.870 -0.445 0.000 1.072 156 L CA -0.014 54.474 54.840 -0.588 0.000 0.819 156 L CB 0.294 41.644 42.059 -1.182 0.000 1.176 156 L HN 0.275 nan 8.230 nan 0.000 0.435 157 Q N 6.097 125.548 119.800 -0.581 0.000 2.360 157 Q HA 0.233 4.575 4.340 0.003 0.000 0.254 157 Q C 0.712 176.509 176.000 -0.339 0.000 0.975 157 Q CA -0.179 55.323 55.803 -0.503 0.000 0.912 157 Q CB 1.757 29.981 28.738 -0.856 0.000 1.212 157 Q HN 0.842 nan 8.270 nan 0.000 0.452 158 L N 0.920 122.023 121.223 -0.200 0.000 2.179 158 L HA -0.050 4.292 4.340 0.003 0.000 0.208 158 L C 1.104 177.948 176.870 -0.043 0.000 1.096 158 L CA 1.017 55.776 54.840 -0.136 0.000 0.779 158 L CB 0.010 41.977 42.059 -0.153 0.000 0.922 158 L HN 0.547 nan 8.230 nan 0.000 0.443 159 T N -3.518 111.033 114.554 -0.005 0.000 2.930 159 T HA 0.344 4.696 4.350 0.003 0.000 0.290 159 T C -0.305 174.485 174.700 0.150 0.000 1.052 159 T CA -1.017 61.115 62.100 0.053 0.000 1.017 159 T CB 1.871 70.752 68.868 0.022 0.000 1.137 159 T HN -0.122 nan 8.240 nan 0.000 0.511 160 K N 0.932 121.418 120.400 0.144 0.000 2.448 160 K HA 0.425 4.747 4.320 0.003 0.000 0.278 160 K C -0.017 176.684 176.600 0.169 0.000 1.009 160 K CA -0.337 56.056 56.287 0.176 0.000 0.995 160 K CB 0.432 32.964 32.500 0.053 0.000 0.917 160 K HN 0.603 nan 8.250 nan 0.000 0.481 161 V N -0.650 119.408 119.914 0.239 0.000 3.007 161 V HA 0.479 4.601 4.120 0.003 0.000 0.311 161 V C 0.014 176.187 176.094 0.131 0.000 1.120 161 V CA -1.088 61.316 62.300 0.173 0.000 0.980 161 V CB 1.724 33.659 31.823 0.188 0.000 1.033 161 V HN 0.859 nan 8.190 nan 0.000 0.429 162 S N 1.960 117.708 115.700 0.079 0.000 2.617 162 S HA 0.226 4.698 4.470 0.003 0.000 0.259 162 S C 1.532 176.172 174.600 0.067 0.000 1.301 162 S CA 0.256 58.483 58.200 0.046 0.000 0.984 162 S CB 0.965 64.183 63.200 0.031 0.000 0.954 162 S HN 2.094 nan 8.310 nan 0.000 0.572 163 S N 0.530 116.255 115.700 0.040 0.000 2.419 163 S HA -0.152 4.320 4.470 0.003 0.000 0.235 163 S C 1.782 176.416 174.600 0.056 0.000 1.019 163 S CA 1.188 59.419 58.200 0.051 0.000 0.982 163 S CB -1.246 61.971 63.200 0.029 0.000 0.789 163 S HN 1.150 nan 8.310 nan 0.000 0.490 164 S N 0.206 115.935 115.700 0.048 0.000 2.593 164 S HA 0.466 4.938 4.470 0.003 0.000 0.217 164 S C 1.516 176.148 174.600 0.054 0.000 0.966 164 S CA 0.423 58.650 58.200 0.045 0.000 0.914 164 S CB -0.371 62.849 63.200 0.034 0.000 0.776 164 S HN 1.508 nan 8.310 nan 0.000 0.523 165 G N 0.901 109.742 108.800 0.068 0.000 2.159 165 G HA2 -0.210 3.752 3.960 0.003 0.000 0.227 165 G HA3 -0.210 3.752 3.960 0.003 0.000 0.227 165 G C -0.356 174.584 174.900 0.068 0.000 0.986 165 G CA -0.031 45.114 45.100 0.075 0.000 0.651 165 G HN 0.639 nan 8.290 nan 0.000 0.523 166 D N 1.911 122.346 120.400 0.059 0.000 2.317 166 D HA 0.474 5.116 4.640 0.003 0.000 0.252 166 D C -1.326 175.008 176.300 0.058 0.000 1.174 166 D CA -1.630 52.401 54.000 0.052 0.000 0.866 166 D CB 1.404 42.227 40.800 0.040 0.000 1.127 166 D HN 0.209 nan 8.370 nan 0.000 0.467 167 P HA 0.093 nan 4.420 nan 0.000 0.272 167 P C -0.738 176.590 177.300 0.047 0.000 1.230 167 P CA -0.410 62.727 63.100 0.061 0.000 0.788 167 P CB 0.722 32.459 31.700 0.061 0.000 0.949 168 Q N 0.125 119.951 119.800 0.043 0.000 2.345 168 Q HA 0.543 4.885 4.340 0.003 0.000 0.268 168 Q C 0.531 176.540 176.000 0.015 0.000 1.054 168 Q CA -0.632 55.186 55.803 0.025 0.000 0.835 168 Q CB 1.930 30.678 28.738 0.017 0.000 1.339 168 Q HN 0.563 nan 8.270 nan 0.000 0.447 169 G N 0.415 109.215 108.800 0.001 0.000 2.616 169 G HA2 0.244 4.206 3.960 0.003 0.000 0.268 169 G HA3 0.244 4.206 3.960 0.003 0.000 0.268 169 G C -0.161 174.721 174.900 -0.030 0.000 1.213 169 G CA -0.601 44.488 45.100 -0.018 0.000 0.926 169 G HN 0.890 nan 8.290 nan 0.000 0.523 170 N N -1.489 117.181 118.700 -0.049 0.000 2.716 170 N HA -0.198 4.543 4.740 0.003 0.000 0.250 170 N C -0.126 175.362 175.510 -0.037 0.000 1.033 170 N CA 0.844 53.864 53.050 -0.050 0.000 0.727 170 N CB -0.575 37.880 38.487 -0.053 0.000 0.950 170 N HN 0.509 nan 8.380 nan 0.000 0.541 171 S N -0.393 115.290 115.700 -0.028 0.000 2.537 171 S HA 0.778 5.250 4.470 0.003 0.000 0.301 171 S C -0.685 173.899 174.600 -0.028 0.000 1.092 171 S CA -0.589 57.599 58.200 -0.019 0.000 1.048 171 S CB 1.956 65.157 63.200 0.002 0.000 1.053 171 S HN 0.227 nan 8.310 nan 0.000 0.501 172 V N 3.009 122.905 119.914 -0.031 0.000 2.808 172 V HA 0.932 5.054 4.120 0.003 0.000 0.308 172 V C -0.231 175.836 176.094 -0.045 0.000 1.099 172 V CA 0.415 62.686 62.300 -0.049 0.000 0.920 172 V CB 1.456 33.239 31.823 -0.066 0.000 1.014 172 V HN 1.193 nan 8.190 nan 0.000 0.425 173 G N 5.654 114.417 108.800 -0.060 0.000 2.720 173 G HA2 0.755 4.717 3.960 0.003 0.000 0.295 173 G HA3 0.755 4.717 3.960 0.003 0.000 0.295 173 G C -1.791 173.060 174.900 -0.083 0.000 1.437 173 G CA -0.912 44.155 45.100 -0.054 0.000 0.886 173 G HN 0.807 nan 8.290 nan 0.000 0.509 174 R N -0.513 119.948 120.500 -0.065 0.000 2.740 174 R HA 0.781 5.123 4.340 0.003 0.000 0.273 174 R C -1.095 175.184 176.300 -0.036 0.000 0.998 174 R CA -0.970 55.104 56.100 -0.043 0.000 0.900 174 R CB 2.654 32.956 30.300 0.003 0.000 1.223 174 R HN 0.845 nan 8.270 nan 0.000 0.466 175 A N 3.114 125.905 122.820 -0.049 0.000 2.343 175 A HA 0.668 4.990 4.320 0.003 0.000 0.308 175 A C -0.960 176.648 177.584 0.041 0.000 1.092 175 A CA -0.671 51.347 52.037 -0.031 0.000 0.751 175 A CB 0.892 19.831 19.000 -0.103 0.000 1.203 175 A HN 0.541 nan 8.150 nan 0.000 0.452 176 L N 1.802 123.078 121.223 0.088 0.000 2.346 176 L HA 0.553 4.894 4.340 0.003 0.000 0.274 176 L C -0.359 176.616 176.870 0.175 0.000 1.007 176 L CA -0.750 54.152 54.840 0.104 0.000 0.818 176 L CB 1.748 43.795 42.059 -0.020 0.000 1.284 176 L HN 0.744 nan 8.230 nan 0.000 0.424 177 F N 0.790 120.762 119.950 0.036 0.000 2.529 177 F HA 0.025 4.553 4.527 0.003 0.000 0.365 177 F C 0.960 176.717 175.800 -0.072 0.000 1.102 177 F CA 0.139 58.036 58.000 -0.171 0.000 1.271 177 F CB 0.471 39.110 39.000 -0.602 0.000 1.120 177 F HN 0.365 nan 8.300 nan 0.000 0.579 178 Y N 4.368 124.108 120.300 -0.933 0.000 2.145 178 Y HA 0.025 4.577 4.550 0.003 0.000 0.286 178 Y C 1.287 176.904 175.900 -0.471 0.000 1.145 178 Y CA 1.453 59.179 58.100 -0.623 0.000 1.148 178 Y CB -0.468 37.613 38.460 -0.632 0.000 0.981 178 Y HN 0.585 nan 8.280 nan 0.000 0.507 179 A N 1.247 123.799 122.820 -0.448 0.000 2.409 179 A HA 0.343 4.665 4.320 0.003 0.000 0.262 179 A C -2.396 175.269 177.584 0.135 0.000 1.113 179 A CA -1.423 50.602 52.037 -0.019 0.000 0.790 179 A CB -0.431 18.685 19.000 0.193 0.000 1.046 179 A HN 0.178 nan 8.150 nan 0.000 0.496 180 P HA 0.242 nan 4.420 nan 0.000 0.268 180 P C -0.753 176.828 177.300 0.470 0.000 1.208 180 P CA -0.016 63.242 63.100 0.265 0.000 0.777 180 P CB 0.566 32.385 31.700 0.200 0.000 0.875 181 V N 1.970 122.148 119.914 0.439 0.000 2.555 181 V HA 0.235 4.357 4.120 0.003 0.000 0.302 181 V C -0.039 176.162 176.094 0.179 0.000 1.038 181 V CA -0.498 62.015 62.300 0.355 0.000 0.887 181 V CB 1.377 33.368 31.823 0.280 0.000 0.991 181 V HN 0.574 nan 8.190 nan 0.000 0.434 182 H N 4.600 123.514 119.070 -0.261 0.000 2.741 182 H HA 0.385 4.942 4.556 0.003 0.000 0.282 182 H C 0.817 175.980 175.328 -0.276 0.000 1.122 182 H CA -0.498 55.079 56.048 -0.784 0.000 1.293 182 H CB 1.076 30.169 29.762 -1.115 0.000 1.415 182 H HN 0.797 nan 8.280 nan 0.000 0.472 183 I N 1.841 122.358 120.570 -0.088 0.000 3.941 183 I HA 0.281 4.453 4.170 0.003 0.000 0.321 183 I C 0.052 176.278 176.117 0.181 0.000 1.284 183 I CA -0.169 61.180 61.300 0.081 0.000 1.226 183 I CB 0.703 38.813 38.000 0.183 0.000 1.045 183 I HN 0.369 nan 8.210 nan 0.000 0.420 184 W N 2.672 123.818 121.300 -0.257 0.000 3.074 184 W HA 0.446 5.109 4.660 0.005 0.000 0.332 184 W C -1.803 174.525 176.519 -0.318 0.000 1.253 184 W CA -0.606 56.610 57.345 -0.215 0.000 1.180 184 W CB 2.019 31.448 29.460 -0.052 0.000 1.445 184 W HN 0.153 nan 8.180 nan 0.000 0.573 185 E N 1.252 120.928 120.200 -0.873 0.000 2.445 185 E HA 0.294 4.645 4.350 0.003 0.000 0.279 185 E C -0.108 176.108 176.600 -0.640 0.000 1.018 185 E CA -0.685 55.402 56.400 -0.522 0.000 0.816 185 E CB 1.827 31.309 29.700 -0.363 0.000 1.356 185 E HN 0.146 nan 8.360 nan 0.000 0.462 186 K N 0.312 120.582 120.400 -0.218 0.000 2.211 186 K HA -0.044 4.277 4.320 0.003 0.000 0.203 186 K C 1.831 178.341 176.600 -0.149 0.000 1.050 186 K CA 1.719 57.956 56.287 -0.083 0.000 0.945 186 K CB -0.282 32.231 32.500 0.022 0.000 0.732 186 K HN 0.601 nan 8.250 nan 0.000 0.451 187 S N 0.155 115.719 115.700 -0.227 0.000 2.548 187 S HA 0.254 4.725 4.470 0.003 0.000 0.215 187 S C 0.955 175.367 174.600 -0.313 0.000 0.976 187 S CA -0.221 57.860 58.200 -0.199 0.000 0.908 187 S CB -0.068 63.052 63.200 -0.133 0.000 0.781 187 S HN 0.216 nan 8.310 nan 0.000 0.519 188 A N 1.125 123.567 122.820 -0.631 0.000 2.531 188 A HA 0.459 4.780 4.320 0.003 0.000 0.236 188 A C 1.192 178.508 177.584 -0.447 0.000 1.062 188 A CA -0.216 51.356 52.037 -0.775 0.000 0.760 188 A CB 0.217 18.238 19.000 -1.632 0.000 0.995 188 A HN 0.275 nan 8.150 nan 0.000 0.501 189 V N 2.104 121.890 119.914 -0.213 0.000 2.581 189 V HA 0.126 4.247 4.120 0.003 0.000 0.240 189 V C 0.661 176.829 176.094 0.122 0.000 1.054 189 V CA 1.479 63.772 62.300 -0.011 0.000 1.076 189 V CB 0.345 32.154 31.823 -0.024 0.000 0.748 189 V HN 0.780 nan 8.190 nan 0.000 0.474 190 V N -0.372 119.592 119.914 0.083 0.000 2.851 190 V HA 0.868 4.990 4.120 0.003 0.000 0.307 190 V C -1.393 174.806 176.094 0.174 0.000 1.129 190 V CA -0.047 62.352 62.300 0.166 0.000 0.932 190 V CB 1.723 33.576 31.823 0.051 0.000 1.024 190 V HN 0.302 nan 8.190 nan 0.000 0.426 191 A N 4.602 127.603 122.820 0.302 0.000 2.365 191 A HA 1.028 5.349 4.320 0.003 0.000 0.318 191 A C -0.328 177.358 177.584 0.169 0.000 1.091 191 A CA 0.037 52.233 52.037 0.265 0.000 0.763 191 A CB 1.969 21.252 19.000 0.471 0.000 1.248 191 A HN 1.818 nan 8.150 nan 0.000 0.442 192 S N 0.241 116.026 115.700 0.141 0.000 2.579 192 S HA 0.902 5.374 4.470 0.003 0.000 0.272 192 S C -0.808 173.888 174.600 0.160 0.000 1.141 192 S CA -0.653 57.578 58.200 0.052 0.000 0.843 192 S CB 1.354 64.508 63.200 -0.077 0.000 1.122 192 S HN 1.810 nan 8.310 nan 0.000 0.468 193 F N -1.248 118.735 119.950 0.055 0.000 2.631 193 F HA 0.854 5.383 4.527 0.002 0.000 0.308 193 F C -1.737 173.995 175.800 -0.113 0.000 1.097 193 F CA -0.829 57.109 58.000 -0.102 0.000 0.952 193 F CB 1.326 40.310 39.000 -0.027 0.000 1.307 193 F HN 0.540 nan 8.300 nan 0.000 0.450 194 D N 1.422 121.784 120.400 -0.063 0.000 2.819 194 D HA 0.641 5.283 4.640 0.003 0.000 0.232 194 D C -1.354 174.906 176.300 -0.067 0.000 1.160 194 D CA -0.459 53.506 54.000 -0.060 0.000 0.858 194 D CB 2.403 43.133 40.800 -0.117 0.000 1.610 194 D HN 0.965 nan 8.370 nan 0.000 0.481 195 A N 1.044 123.869 122.820 0.007 0.000 2.449 195 A HA 0.760 5.081 4.320 0.003 0.000 0.302 195 A C -0.748 176.851 177.584 0.024 0.000 1.048 195 A CA -0.516 51.511 52.037 -0.017 0.000 0.708 195 A CB 1.962 20.726 19.000 -0.393 0.000 1.274 195 A HN 0.359 nan 8.150 nan 0.000 0.410 196 T N 1.761 116.394 114.554 0.132 0.000 2.893 196 T HA 0.719 5.071 4.350 0.003 0.000 0.293 196 T C -1.016 173.876 174.700 0.321 0.000 1.027 196 T CA -0.176 61.968 62.100 0.075 0.000 0.988 196 T CB 0.883 69.783 68.868 0.054 0.000 1.043 196 T HN 1.024 nan 8.240 nan 0.000 0.461 197 F N -0.395 119.598 119.950 0.072 0.000 2.601 197 F HA 0.811 5.340 4.527 0.002 0.000 0.309 197 F C -0.225 175.643 175.800 0.115 0.000 1.089 197 F CA -1.104 56.994 58.000 0.162 0.000 0.940 197 F CB 1.164 40.255 39.000 0.152 0.000 1.273 197 F HN 0.559 nan 8.300 nan 0.000 0.450 198 T N 0.727 115.463 114.554 0.304 0.000 2.888 198 T HA 0.836 5.188 4.350 0.003 0.000 0.284 198 T C -0.981 173.944 174.700 0.375 0.000 1.017 198 T CA -0.567 61.629 62.100 0.161 0.000 1.022 198 T CB 1.700 70.598 68.868 0.050 0.000 1.013 198 T HN 1.050 nan 8.240 nan 0.000 0.465 199 F N 0.818 120.880 119.950 0.187 0.000 2.645 199 F HA 0.835 5.364 4.527 0.003 0.000 0.310 199 F C -2.091 173.822 175.800 0.188 0.000 1.102 199 F CA -1.791 56.349 58.000 0.233 0.000 0.952 199 F CB 1.597 40.797 39.000 0.332 0.000 1.326 199 F HN 0.641 nan 8.300 nan 0.000 0.456 200 L N 3.655 125.082 121.223 0.340 0.000 2.471 200 L HA 0.595 4.936 4.340 0.003 0.000 0.263 200 L C -1.669 175.394 176.870 0.322 0.000 0.985 200 L CA -0.727 54.255 54.840 0.237 0.000 0.868 200 L CB 1.237 43.379 42.059 0.138 0.000 1.203 200 L HN 0.704 nan 8.230 nan 0.000 0.429 201 I N 5.103 125.923 120.570 0.417 0.000 2.304 201 I HA 0.368 4.540 4.170 0.003 0.000 0.291 201 I C -0.017 176.225 176.117 0.208 0.000 1.018 201 I CA -0.302 61.194 61.300 0.326 0.000 1.260 201 I CB 0.767 39.011 38.000 0.408 0.000 1.390 201 I HN 0.501 nan 8.210 nan 0.000 0.475 202 K N 4.279 124.766 120.400 0.145 0.000 2.267 202 K HA 0.744 5.066 4.320 0.003 0.000 0.246 202 K C -0.792 175.856 176.600 0.080 0.000 0.954 202 K CA -0.799 55.546 56.287 0.096 0.000 0.824 202 K CB 2.398 34.946 32.500 0.079 0.000 1.167 202 K HN 0.480 nan 8.250 nan 0.000 0.431 203 S N 1.064 116.797 115.700 0.055 0.000 2.543 203 S HA 0.356 4.828 4.470 0.003 0.000 0.273 203 S C -2.351 172.265 174.600 0.026 0.000 1.152 203 S CA -1.014 57.213 58.200 0.045 0.000 0.910 203 S CB 1.192 64.419 63.200 0.044 0.000 1.105 203 S HN 0.556 nan 8.310 nan 0.000 0.465 204 P HA 0.310 nan 4.420 nan 0.000 0.255 204 P C -0.579 176.721 177.300 -0.001 0.000 1.248 204 P CA 0.084 63.192 63.100 0.014 0.000 0.807 204 P CB -0.049 31.664 31.700 0.021 0.000 1.150 205 D N 0.301 120.697 120.400 -0.006 0.000 2.264 205 D HA 0.121 4.763 4.640 0.003 0.000 0.249 205 D C 1.280 177.531 176.300 -0.082 0.000 1.070 205 D CA -0.352 53.619 54.000 -0.049 0.000 0.912 205 D CB 1.412 42.182 40.800 -0.051 0.000 1.193 205 D HN -0.120 nan 8.370 nan 0.000 0.427 206 R N 0.747 121.171 120.500 -0.128 0.000 2.092 206 R HA -0.113 4.228 4.340 0.003 0.000 0.231 206 R C -0.276 175.950 176.300 -0.124 0.000 1.119 206 R CA 1.107 57.138 56.100 -0.116 0.000 0.970 206 R CB 0.274 30.504 30.300 -0.116 0.000 0.864 206 R HN 0.433 nan 8.270 nan 0.000 0.440 207 E N 1.001 121.078 120.200 -0.205 0.000 2.255 207 E HA 0.274 4.626 4.350 0.003 0.000 0.245 207 E C -2.472 174.112 176.600 -0.028 0.000 0.909 207 E CA -2.292 54.054 56.400 -0.089 0.000 0.747 207 E CB 1.812 31.492 29.700 -0.033 0.000 1.215 207 E HN 0.159 nan 8.360 nan 0.000 0.424 208 P HA 0.119 nan 4.420 nan 0.000 0.267 208 P C -1.039 176.354 177.300 0.155 0.000 1.200 208 P CA -0.004 63.139 63.100 0.073 0.000 0.772 208 P CB 0.882 32.616 31.700 0.056 0.000 0.855 209 A N 1.556 124.450 122.820 0.124 0.000 2.606 209 A HA 0.455 4.777 4.320 0.003 0.000 0.293 209 A C -0.158 177.468 177.584 0.070 0.000 1.082 209 A CA -0.387 51.716 52.037 0.111 0.000 0.685 209 A CB 1.083 20.048 19.000 -0.059 0.000 1.284 209 A HN 0.450 nan 8.150 nan 0.000 0.408 210 D N -0.290 120.150 120.400 0.066 0.000 2.469 210 D HA 0.407 5.049 4.640 0.003 0.000 0.240 210 D C 0.772 177.142 176.300 0.117 0.000 1.087 210 D CA 1.584 55.644 54.000 0.100 0.000 0.876 210 D CB 1.475 42.306 40.800 0.052 0.000 1.160 210 D HN 1.245 nan 8.370 nan 0.000 0.497 211 G N 0.426 109.276 108.800 0.082 0.000 2.369 211 G HA2 0.227 4.188 3.960 0.003 0.000 0.293 211 G HA3 0.227 4.188 3.960 0.003 0.000 0.293 211 G C -1.838 173.061 174.900 -0.001 0.000 1.301 211 G CA -0.867 44.276 45.100 0.073 0.000 0.913 211 G HN 0.019 nan 8.290 nan 0.000 0.540 212 I N 0.700 121.239 120.570 -0.053 0.000 2.647 212 I HA 0.648 4.820 4.170 0.003 0.000 0.295 212 I C 0.235 176.288 176.117 -0.106 0.000 1.078 212 I CA -0.749 60.480 61.300 -0.118 0.000 1.048 212 I CB 2.766 40.665 38.000 -0.167 0.000 1.239 212 I HN 0.895 nan 8.210 nan 0.000 0.421 213 T N 1.837 116.320 114.554 -0.119 0.000 2.907 213 T HA 0.609 4.960 4.350 0.003 0.000 0.292 213 T C -0.999 173.686 174.700 -0.024 0.000 1.043 213 T CA -0.621 61.467 62.100 -0.021 0.000 1.003 213 T CB 1.966 70.835 68.868 0.001 0.000 1.084 213 T HN 0.322 nan 8.240 nan 0.000 0.483 214 F N 4.271 124.219 119.950 -0.004 0.000 2.420 214 F HA 0.708 5.236 4.527 0.002 0.000 0.342 214 F C -1.216 174.688 175.800 0.174 0.000 1.113 214 F CA -1.571 56.438 58.000 0.015 0.000 1.059 214 F CB 0.849 39.953 39.000 0.173 0.000 1.128 214 F HN 0.737 nan 8.300 nan 0.000 0.475 215 F N 5.323 124.803 119.950 -0.782 0.000 2.613 215 F HA 0.846 5.374 4.527 0.002 0.000 0.314 215 F C -2.006 173.370 175.800 -0.706 0.000 1.075 215 F CA -1.862 55.797 58.000 -0.568 0.000 0.945 215 F CB 1.175 39.972 39.000 -0.338 0.000 1.310 215 F HN 0.276 nan 8.300 nan 0.000 0.467 216 I N 2.253 122.593 120.570 -0.384 0.000 2.533 216 I HA 0.807 4.978 4.170 0.003 0.000 0.290 216 I C -0.519 175.545 176.117 -0.088 0.000 1.056 216 I CA -0.828 60.253 61.300 -0.366 0.000 1.057 216 I CB 1.745 39.586 38.000 -0.264 0.000 1.240 216 I HN 1.052 nan 8.210 nan 0.000 0.423 217 A N 4.707 127.479 122.820 -0.079 0.000 2.564 217 A HA 0.602 4.923 4.320 0.003 0.000 0.288 217 A C -0.924 176.677 177.584 0.028 0.000 1.164 217 A CA -0.893 51.168 52.037 0.040 0.000 0.712 217 A CB 1.180 20.271 19.000 0.152 0.000 1.303 217 A HN 0.763 nan 8.150 nan 0.000 0.418 218 N N 0.488 119.216 118.700 0.047 0.000 2.294 218 N HA -0.089 4.653 4.740 0.003 0.000 0.248 218 N C 1.094 176.624 175.510 0.034 0.000 1.242 218 N CA 0.987 54.068 53.050 0.052 0.000 0.848 218 N CB 0.193 38.707 38.487 0.044 0.000 1.084 218 N HN 0.863 nan 8.380 nan 0.000 0.457 219 T N -2.088 112.490 114.554 0.040 0.000 2.803 219 T HA -0.245 4.106 4.350 0.003 0.000 0.269 219 T C 0.804 175.484 174.700 -0.033 0.000 1.052 219 T CA 1.514 63.616 62.100 0.004 0.000 1.136 219 T CB -0.366 68.501 68.868 -0.002 0.000 0.864 219 T HN 0.735 nan 8.240 nan 0.000 0.467 220 D N 1.211 121.596 120.400 -0.025 0.000 2.370 220 D HA 0.085 4.726 4.640 0.003 0.000 0.230 220 D C 0.550 176.835 176.300 -0.026 0.000 1.143 220 D CA -0.218 53.759 54.000 -0.038 0.000 0.834 220 D CB -0.711 40.066 40.800 -0.037 0.000 0.944 220 D HN 0.339 nan 8.370 nan 0.000 0.504 221 T N 0.444 114.993 114.554 -0.008 0.000 2.946 221 T HA 0.285 4.637 4.350 0.003 0.000 0.311 221 T C 0.042 174.734 174.700 -0.014 0.000 1.063 221 T CA 0.028 62.129 62.100 0.002 0.000 1.139 221 T CB 0.396 69.305 68.868 0.068 0.000 0.994 221 T HN 0.362 nan 8.240 nan 0.000 0.547 222 S N 3.885 119.560 115.700 -0.041 0.000 2.579 222 S HA 0.541 5.013 4.470 0.003 0.000 0.272 222 S C -0.467 174.079 174.600 -0.090 0.000 1.141 222 S CA -1.120 57.048 58.200 -0.053 0.000 0.843 222 S CB 0.732 63.903 63.200 -0.049 0.000 1.122 222 S HN 0.731 nan 8.310 nan 0.000 0.468 223 I N 2.504 123.016 120.570 -0.096 0.000 2.752 223 I HA 0.148 4.320 4.170 0.003 0.000 0.286 223 I C -2.074 173.980 176.117 -0.105 0.000 1.180 223 I CA -1.014 60.211 61.300 -0.126 0.000 1.404 223 I CB -0.251 37.685 38.000 -0.106 0.000 1.389 223 I HN 0.479 nan 8.210 nan 0.000 0.549 224 P HA 0.061 nan 4.420 nan 0.000 0.275 224 P C -0.284 176.978 177.300 -0.064 0.000 1.228 224 P CA -0.379 62.671 63.100 -0.083 0.000 0.786 224 P CB 0.741 32.390 31.700 -0.084 0.000 0.927 225 S N 1.498 117.170 115.700 -0.045 0.000 2.546 225 S HA 0.338 4.810 4.470 0.003 0.000 0.290 225 S C 1.424 176.006 174.600 -0.029 0.000 1.290 225 S CA 1.112 59.291 58.200 -0.036 0.000 1.069 225 S CB -1.171 62.012 63.200 -0.028 0.000 0.846 225 S HN 0.882 nan 8.310 nan 0.000 0.495 226 G N 2.798 111.580 108.800 -0.029 0.000 2.157 226 G HA2 -0.277 3.685 3.960 0.003 0.000 0.248 226 G HA3 -0.277 3.685 3.960 0.003 0.000 0.248 226 G C 0.624 175.513 174.900 -0.019 0.000 0.979 226 G CA 0.651 45.738 45.100 -0.021 0.000 0.650 226 G HN 1.494 nan 8.290 nan 0.000 0.529 227 S N 0.008 115.688 115.700 -0.034 0.000 2.634 227 S HA 0.553 5.024 4.470 0.003 0.000 0.221 227 S C 1.408 175.982 174.600 -0.043 0.000 0.952 227 S CA 0.807 58.985 58.200 -0.036 0.000 0.930 227 S CB 0.413 63.565 63.200 -0.080 0.000 0.780 227 S HN 1.537 nan 8.310 nan 0.000 0.498 228 G N 0.454 109.230 108.800 -0.040 0.000 2.684 228 G HA2 0.462 4.423 3.960 0.003 0.000 0.255 228 G HA3 0.462 4.423 3.960 0.003 0.000 0.255 228 G C 0.973 175.853 174.900 -0.032 0.000 1.219 228 G CA -0.108 44.966 45.100 -0.043 0.000 0.901 228 G HN 1.091 nan 8.290 nan 0.000 0.548 229 G N 0.785 109.562 108.800 -0.039 0.000 2.665 229 G HA2 -0.424 3.537 3.960 0.003 0.000 0.326 229 G HA3 -0.424 3.537 3.960 0.003 0.000 0.326 229 G C 1.604 176.506 174.900 0.004 0.000 1.231 229 G CA 1.830 46.909 45.100 -0.035 0.000 0.992 229 G HN 1.360 nan 8.290 nan 0.000 0.549 230 R N 0.999 121.516 120.500 0.028 0.000 2.237 230 R HA 0.192 4.534 4.340 0.003 0.000 0.219 230 R C 2.303 178.648 176.300 0.075 0.000 1.080 230 R CA 1.745 57.891 56.100 0.077 0.000 0.995 230 R CB -0.347 30.010 30.300 0.096 0.000 0.875 230 R HN 0.520 nan 8.270 nan 0.000 0.462 231 L N 0.990 122.247 121.223 0.057 0.000 2.592 231 L HA 0.205 4.546 4.340 0.003 0.000 0.227 231 L C 0.661 177.570 176.870 0.065 0.000 1.127 231 L CA 0.013 54.911 54.840 0.097 0.000 0.884 231 L CB -0.136 41.977 42.059 0.089 0.000 1.065 231 L HN 0.207 nan 8.230 nan 0.000 0.457 232 L N 0.273 121.499 121.223 0.004 0.000 4.291 232 L HA -0.274 4.068 4.340 0.003 0.000 0.413 232 L C 1.135 177.908 176.870 -0.162 0.000 1.162 232 L CA 0.298 55.106 54.840 -0.054 0.000 0.961 232 L CB -2.354 39.693 42.059 -0.020 0.000 2.095 232 L HN 0.535 nan 8.230 nan 0.000 0.838 233 G N -0.888 107.814 108.800 -0.162 0.000 2.155 233 G HA2 -0.332 3.629 3.960 0.003 0.000 0.257 233 G HA3 -0.332 3.629 3.960 0.003 0.000 0.257 233 G C 0.628 175.295 174.900 -0.388 0.000 0.983 233 G CA 0.626 45.585 45.100 -0.235 0.000 0.676 233 G HN 0.436 nan 8.290 nan 0.000 0.528 234 L N -2.332 118.623 121.223 -0.448 0.000 2.547 234 L HA 0.487 4.828 4.340 0.003 0.000 0.218 234 L C 0.565 176.930 176.870 -0.841 0.000 1.048 234 L CA 0.210 54.565 54.840 -0.809 0.000 0.859 234 L CB 0.232 41.630 42.059 -1.102 0.000 1.128 234 L HN 0.115 nan 8.230 nan 0.000 0.483 235 F N 0.075 119.944 119.950 -0.135 0.000 2.532 235 F HA 0.397 4.927 4.527 0.004 0.000 0.321 235 F C -1.694 174.063 175.800 -0.072 0.000 1.089 235 F CA -2.187 55.759 58.000 -0.089 0.000 0.926 235 F CB 0.905 39.864 39.000 -0.069 0.000 1.168 235 F HN -0.289 nan 8.300 nan 0.000 0.459 236 P HA 0.019 nan 4.420 nan 0.000 0.231 236 P C -0.783 176.548 177.300 0.053 0.000 1.168 236 P CA 0.972 64.104 63.100 0.053 0.000 0.779 236 P CB 0.223 31.944 31.700 0.035 0.000 0.844 237 D N -2.468 117.978 120.400 0.076 0.000 2.643 237 D HA 0.420 5.061 4.640 0.003 0.000 0.283 237 D C -0.318 175.983 176.300 0.003 0.000 1.242 237 D CA -0.998 53.020 54.000 0.030 0.000 0.863 237 D CB 0.050 40.856 40.800 0.010 0.000 1.382 237 D HN -0.183 nan 8.370 nan 0.000 0.444 238 A N 0.007 122.811 122.820 -0.026 0.000 2.327 238 A HA 0.196 4.518 4.320 0.003 0.000 0.228 238 A C 0.202 177.727 177.584 -0.099 0.000 1.275 238 A CA -0.326 51.672 52.037 -0.067 0.000 0.875 238 A CB -1.377 17.599 19.000 -0.040 0.000 0.925 238 A HN 0.486 nan 8.150 nan 0.000 0.493 239 N N 0.000 118.644 118.700 -0.093 0.000 1.763 239 N HA 0.000 4.742 4.740 0.003 0.000 0.220 239 N CA 0.000 52.995 53.050 -0.091 0.000 0.885 239 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667