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 2p2k_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNXX XETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.049 52.037 0.019 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 D N 1.118 121.518 120.400 0.000 0.000 2.378 2 D HA 0.430 5.557 4.640 0.813 0.000 0.238 2 D C -0.022 176.295 176.300 0.028 0.000 1.180 2 D CA 0.869 54.865 54.000 -0.006 0.000 0.895 2 D CB 0.473 41.235 40.800 -0.063 0.000 1.192 2 D HN 0.410 nan 8.370 nan 0.000 0.438 3 T N 1.750 116.330 114.554 0.043 0.000 2.767 3 T HA 0.429 5.266 4.350 0.813 0.000 0.284 3 T C 0.066 174.802 174.700 0.061 0.000 0.973 3 T CA -0.598 61.549 62.100 0.077 0.000 0.996 3 T CB 0.643 69.569 68.868 0.096 0.000 0.927 3 T HN 0.101 nan 8.240 nan 0.000 0.456 4 I N 3.707 124.330 120.570 0.088 0.000 2.465 4 I HA 0.461 5.119 4.170 0.813 0.000 0.291 4 I C -0.359 175.852 176.117 0.157 0.000 1.014 4 I CA -0.938 60.386 61.300 0.041 0.000 1.093 4 I CB 1.825 39.652 38.000 -0.289 0.000 1.267 4 I HN 0.317 nan 8.210 nan 0.000 0.431 5 V N 5.175 125.164 119.914 0.124 0.000 2.448 5 V HA 0.864 5.472 4.120 0.813 0.000 0.295 5 V C 0.036 176.221 176.094 0.151 0.000 1.025 5 V CA -0.432 61.965 62.300 0.162 0.000 0.859 5 V CB 1.750 33.662 31.823 0.149 0.000 0.988 5 V HN 0.923 nan 8.190 nan 0.000 0.431 6 A N 4.195 127.140 122.820 0.208 0.000 2.539 6 A HA 0.866 5.674 4.320 0.813 0.000 0.296 6 A C -1.342 176.398 177.584 0.261 0.000 1.073 6 A CA -0.557 51.605 52.037 0.208 0.000 0.700 6 A CB 2.157 21.256 19.000 0.164 0.000 1.296 6 A HN 0.581 nan 8.150 nan 0.000 0.405 7 V N 2.662 122.770 119.914 0.323 0.000 2.328 7 V HA 0.333 4.940 4.120 0.813 0.000 0.278 7 V C 0.001 176.220 176.094 0.207 0.000 1.021 7 V CA -0.314 62.153 62.300 0.278 0.000 0.838 7 V CB 0.920 32.949 31.823 0.343 0.000 0.999 7 V HN 0.961 nan 8.190 nan 0.000 0.447 8 E N 5.446 125.724 120.200 0.129 0.000 2.249 8 E HA 0.585 5.422 4.350 0.813 0.000 0.280 8 E C -1.339 175.232 176.600 -0.048 0.000 1.016 8 E CA -0.948 55.489 56.400 0.062 0.000 0.830 8 E CB 1.574 31.321 29.700 0.077 0.000 1.081 8 E HN 0.319 nan 8.360 nan 0.000 0.395 9 L N 3.269 124.419 121.223 -0.121 0.000 2.287 9 L HA 0.239 5.067 4.340 0.813 0.000 0.280 9 L C -0.546 176.334 176.870 0.017 0.000 1.055 9 L CA -0.199 54.456 54.840 -0.309 0.000 0.863 9 L CB 0.646 42.325 42.059 -0.635 0.000 1.245 9 L HN 0.617 nan 8.230 nan 0.000 0.432 10 D N 1.213 121.605 120.400 -0.013 0.000 2.412 10 D HA 0.166 5.294 4.640 0.813 0.000 0.224 10 D C 1.105 177.453 176.300 0.080 0.000 1.093 10 D CA -0.067 53.875 54.000 -0.096 0.000 0.850 10 D CB 1.419 41.883 40.800 -0.561 0.000 1.046 10 D HN 0.594 nan 8.370 nan 0.000 0.507 11 T N 0.962 115.653 114.554 0.228 0.000 3.081 11 T HA 0.034 4.871 4.350 0.813 0.000 0.255 11 T C 0.565 175.435 174.700 0.284 0.000 1.113 11 T CA 0.190 62.429 62.100 0.231 0.000 1.082 11 T CB -0.139 68.860 68.868 0.218 0.000 0.939 11 T HN 0.366 nan 8.240 nan 0.000 0.506 12 Y N 2.183 122.527 120.300 0.074 0.000 2.332 12 Y HA 0.460 5.497 4.550 0.812 0.000 0.326 12 Y C -3.060 172.836 175.900 -0.008 0.000 0.978 12 Y CA -2.989 55.083 58.100 -0.048 0.000 1.205 12 Y CB 1.998 40.399 38.460 -0.097 0.000 1.131 12 Y HN -0.051 nan 8.280 nan 0.000 0.462 13 P HA 0.118 nan 4.420 nan 0.000 0.268 13 P C -1.330 175.727 177.300 -0.404 0.000 1.282 13 P CA 0.254 63.149 63.100 -0.342 0.000 0.880 13 P CB 0.090 31.579 31.700 -0.351 0.000 0.971 14 N N 1.365 120.006 118.700 -0.098 0.000 2.918 14 N HA 0.067 5.295 4.740 0.813 0.000 0.247 14 N C 1.151 176.622 175.510 -0.064 0.000 1.117 14 N CA -0.225 52.818 53.050 -0.012 0.000 1.005 14 N CB 0.140 38.690 38.487 0.106 0.000 1.297 14 N HN 0.312 nan 8.380 nan 0.000 0.513 15 T N -2.581 111.905 114.554 -0.114 0.000 2.962 15 T HA -0.195 4.643 4.350 0.813 0.000 0.270 15 T C 1.314 175.967 174.700 -0.078 0.000 1.088 15 T CA 0.931 62.958 62.100 -0.121 0.000 1.127 15 T CB -0.062 68.728 68.868 -0.130 0.000 0.883 15 T HN 0.472 nan 8.240 nan 0.000 0.493 16 D N 2.325 122.696 120.400 -0.047 0.000 2.347 16 D HA -0.043 5.085 4.640 0.813 0.000 0.213 16 D C 1.456 177.737 176.300 -0.032 0.000 0.985 16 D CA 0.295 54.276 54.000 -0.032 0.000 0.879 16 D CB -0.293 40.499 40.800 -0.012 0.000 0.919 16 D HN 0.737 nan 8.370 nan 0.000 0.526 17 I N -4.721 115.828 120.570 -0.034 0.000 3.762 17 I HA 0.611 5.268 4.170 0.813 0.000 0.333 17 I C 1.046 177.126 176.117 -0.062 0.000 1.566 17 I CA -0.319 60.956 61.300 -0.040 0.000 1.129 17 I CB 0.948 38.933 38.000 -0.024 0.000 1.218 17 I HN -0.012 nan 8.210 nan 0.000 0.456 18 G N 0.270 109.022 108.800 -0.079 0.000 2.176 18 G HA2 -0.233 4.214 3.960 0.813 0.000 0.232 18 G HA3 -0.233 4.214 3.960 0.813 0.000 0.232 18 G C -0.227 174.582 174.900 -0.151 0.000 0.986 18 G CA -0.022 45.015 45.100 -0.104 0.000 0.643 18 G HN 0.469 nan 8.290 nan 0.000 0.522 19 D N 2.156 122.461 120.400 -0.158 0.000 2.423 19 D HA 0.402 5.530 4.640 0.813 0.000 0.238 19 D C -1.179 174.880 176.300 -0.402 0.000 1.142 19 D CA -0.709 53.123 54.000 -0.280 0.000 0.884 19 D CB 1.144 41.865 40.800 -0.133 0.000 1.199 19 D HN 0.255 nan 8.370 nan 0.000 0.438 20 P HA -0.001 nan 4.420 nan 0.000 0.273 20 P C -0.082 176.703 177.300 -0.858 0.000 1.250 20 P CA -0.393 62.246 63.100 -0.769 0.000 0.793 20 P CB 0.654 31.712 31.700 -1.070 0.000 1.011 21 N N 0.633 118.828 118.700 -0.842 0.000 3.052 21 N HA 0.077 5.305 4.740 0.813 0.000 0.302 21 N C -1.080 174.286 175.510 -0.239 0.000 1.332 21 N CA -0.181 52.616 53.050 -0.423 0.000 1.129 21 N CB -0.555 37.834 38.487 -0.163 0.000 1.436 21 N HN 0.332 nan 8.380 nan 0.000 0.536 22 Y N -3.391 116.928 120.300 0.032 0.000 2.687 22 Y HA 0.438 5.475 4.550 0.812 0.000 0.338 22 Y C -3.112 172.925 175.900 0.229 0.000 1.189 22 Y CA -2.392 55.760 58.100 0.087 0.000 1.097 22 Y CB -0.188 38.317 38.460 0.074 0.000 1.342 22 Y HN -0.024 nan 8.280 nan 0.000 0.461 23 P HA 0.170 nan 4.420 nan 0.000 0.266 23 P C -0.839 176.836 177.300 0.625 0.000 1.195 23 P CA 0.811 64.127 63.100 0.361 0.000 0.768 23 P CB 0.221 31.958 31.700 0.061 0.000 0.838 24 H N 1.003 120.412 119.070 0.565 0.000 3.064 24 H HA 0.489 5.533 4.556 0.813 0.000 0.352 24 H C -0.773 174.799 175.328 0.407 0.000 1.260 24 H CA -1.194 55.168 56.048 0.523 0.000 1.160 24 H CB 0.543 30.535 29.762 0.383 0.000 1.879 24 H HN 0.294 nan 8.280 nan 0.000 0.544 25 I N -0.137 120.608 120.570 0.292 0.000 2.428 25 I HA 0.839 5.496 4.170 0.813 0.000 0.296 25 I C 0.087 176.319 176.117 0.191 0.000 0.985 25 I CA -0.534 60.794 61.300 0.045 0.000 1.260 25 I CB 1.821 39.731 38.000 -0.150 0.000 1.389 25 I HN 0.765 nan 8.210 nan 0.000 0.484 26 G N 5.372 114.260 108.800 0.146 0.000 2.690 26 G HA2 0.694 5.142 3.960 0.813 0.000 0.291 26 G HA3 0.694 5.142 3.960 0.813 0.000 0.291 26 G C -1.480 173.492 174.900 0.119 0.000 1.403 26 G CA -0.848 44.355 45.100 0.172 0.000 0.864 26 G HN 0.644 nan 8.290 nan 0.000 0.480 27 I N 1.208 121.823 120.570 0.076 0.000 2.362 27 I HA 0.282 4.940 4.170 0.813 0.000 0.289 27 I C -1.161 174.955 176.117 -0.001 0.000 0.994 27 I CA -0.734 60.610 61.300 0.073 0.000 1.158 27 I CB 2.027 40.077 38.000 0.084 0.000 1.315 27 I HN 0.198 nan 8.210 nan 0.000 0.451 28 D N 7.815 128.267 120.400 0.087 0.000 2.349 28 D HA 0.404 5.532 4.640 0.813 0.000 0.232 28 D C -0.391 175.989 176.300 0.134 0.000 1.071 28 D CA -0.160 53.894 54.000 0.090 0.000 0.832 28 D CB 2.021 42.960 40.800 0.231 0.000 1.086 28 D HN 0.142 nan 8.370 nan 0.000 0.504 29 I N 3.007 123.606 120.570 0.048 0.000 2.388 29 I HA 0.117 4.775 4.170 0.813 0.000 0.281 29 I C 0.681 176.854 176.117 0.093 0.000 1.046 29 I CA -0.590 60.773 61.300 0.106 0.000 1.187 29 I CB 0.455 38.526 38.000 0.118 0.000 1.351 29 I HN 0.435 nan 8.210 nan 0.000 0.472 30 K N 2.179 122.700 120.400 0.201 0.000 3.088 30 K HA -0.199 4.609 4.320 0.813 0.000 0.273 30 K C 0.180 176.796 176.600 0.026 0.000 1.111 30 K CA 0.697 57.121 56.287 0.228 0.000 0.803 30 K CB -1.370 31.213 32.500 0.137 0.000 1.226 30 K HN 0.599 nan 8.250 nan 0.000 0.485 31 S N -0.717 114.782 115.700 -0.336 0.000 2.560 31 S HA 0.252 5.209 4.470 0.813 0.000 0.283 31 S C 0.309 174.184 174.600 -1.208 0.000 1.141 31 S CA -0.288 57.401 58.200 -0.852 0.000 0.902 31 S CB 2.273 65.255 63.200 -0.364 0.000 1.104 31 S HN 0.134 nan 8.310 nan 0.000 0.454 32 V N 4.437 123.439 119.914 -1.520 0.000 2.867 32 V HA 0.091 4.699 4.120 0.813 0.000 0.260 32 V C 1.131 177.065 176.094 -0.266 0.000 1.099 32 V CA 1.469 63.380 62.300 -0.648 0.000 1.122 32 V CB -0.596 31.069 31.823 -0.263 0.000 0.708 32 V HN 0.719 nan 8.190 nan 0.000 0.490 33 R N 1.482 121.808 120.500 -0.290 0.000 2.612 33 R HA 0.222 5.050 4.340 0.813 0.000 0.273 33 R C 0.541 176.751 176.300 -0.150 0.000 1.376 33 R CA -0.093 55.905 56.100 -0.170 0.000 1.171 33 R CB 0.130 30.336 30.300 -0.157 0.000 1.151 33 R HN 0.365 nan 8.270 nan 0.000 0.560 34 S N 2.470 118.114 115.700 -0.094 0.000 2.571 34 S HA -0.075 4.883 4.470 0.813 0.000 0.298 34 S C 1.233 175.737 174.600 -0.160 0.000 1.280 34 S CA 0.085 58.234 58.200 -0.085 0.000 1.052 34 S CB 0.560 63.763 63.200 0.005 0.000 0.799 34 S HN 0.438 nan 8.310 nan 0.000 0.501 35 K N 1.656 121.883 120.400 -0.288 0.000 2.243 35 K HA 0.196 5.004 4.320 0.813 0.000 0.201 35 K C 0.382 176.789 176.600 -0.322 0.000 1.051 35 K CA 1.037 57.047 56.287 -0.462 0.000 0.970 35 K CB 0.068 31.858 32.500 -1.184 0.000 0.755 35 K HN 0.485 nan 8.250 nan 0.000 0.465 36 K N 0.147 120.421 120.400 -0.210 0.000 2.527 36 K HA 0.241 5.049 4.320 0.813 0.000 0.260 36 K C -1.014 175.603 176.600 0.027 0.000 0.937 36 K CA -0.385 55.885 56.287 -0.029 0.000 0.826 36 K CB 2.339 34.887 32.500 0.080 0.000 1.359 36 K HN 0.046 nan 8.250 nan 0.000 0.434 37 T N -1.458 113.140 114.554 0.073 0.000 2.901 37 T HA 0.878 5.716 4.350 0.813 0.000 0.293 37 T C -1.191 173.618 174.700 0.181 0.000 1.084 37 T CA -0.918 61.270 62.100 0.146 0.000 1.008 37 T CB 1.937 70.873 68.868 0.113 0.000 1.170 37 T HN 0.543 nan 8.240 nan 0.000 0.509 38 A N 1.332 124.299 122.820 0.244 0.000 2.449 38 A HA 0.737 5.545 4.320 0.813 0.000 0.302 38 A C -0.276 177.510 177.584 0.337 0.000 1.048 38 A CA -1.038 51.137 52.037 0.230 0.000 0.708 38 A CB 1.480 20.574 19.000 0.158 0.000 1.274 38 A HN 1.084 nan 8.150 nan 0.000 0.410 39 K N 0.953 121.476 120.400 0.204 0.000 2.448 39 K HA 0.180 4.987 4.320 0.813 0.000 0.278 39 K C -1.110 175.671 176.600 0.301 0.000 1.009 39 K CA 0.197 56.552 56.287 0.113 0.000 0.995 39 K CB 0.430 32.634 32.500 -0.493 0.000 0.917 39 K HN 0.667 nan 8.250 nan 0.000 0.481 40 W N 5.709 127.109 121.300 0.167 0.000 2.715 40 W HA 0.245 5.394 4.660 0.815 0.000 0.331 40 W C -1.316 175.295 176.519 0.154 0.000 1.031 40 W CA -1.235 56.206 57.345 0.161 0.000 1.237 40 W CB 0.627 30.197 29.460 0.184 0.000 1.378 40 W HN 0.639 nan 8.180 nan 0.000 0.454 41 N N 7.551 126.270 118.700 0.031 0.000 2.482 41 N HA 0.060 5.287 4.740 0.813 0.000 0.242 41 N C -0.056 175.142 175.510 -0.521 0.000 1.100 41 N CA -0.257 52.672 53.050 -0.201 0.000 0.946 41 N CB 0.369 38.822 38.487 -0.057 0.000 1.227 41 N HN 0.478 nan 8.380 nan 0.000 0.508 42 M N 3.043 122.076 119.600 -0.945 0.000 2.246 42 M HA 0.019 4.987 4.480 0.813 0.000 0.350 42 M C -0.580 175.433 176.300 -0.478 0.000 1.406 42 M CA 0.519 55.251 55.300 -0.947 0.000 1.089 42 M CB 0.476 32.412 32.600 -1.107 0.000 1.782 42 M HN 0.523 nan 8.290 nan 0.000 0.457 43 Q N 4.343 123.797 119.800 -0.578 0.000 2.430 43 Q HA 0.213 5.041 4.340 0.813 0.000 0.245 43 Q C -0.153 175.664 176.000 -0.304 0.000 1.021 43 Q CA -0.333 55.084 55.803 -0.642 0.000 0.867 43 Q CB 0.618 28.645 28.738 -1.184 0.000 1.210 43 Q HN 0.608 nan 8.270 nan 0.000 0.487 44 N N 1.478 120.070 118.700 -0.180 0.000 2.359 44 N HA -0.122 5.106 4.740 0.813 0.000 0.261 44 N C 0.788 176.276 175.510 -0.035 0.000 1.267 44 N CA 1.535 54.544 53.050 -0.068 0.000 0.864 44 N CB 0.400 38.843 38.487 -0.072 0.000 1.063 44 N HN 0.939 nan 8.380 nan 0.000 0.474 45 G N 2.461 111.283 108.800 0.035 0.000 2.184 45 G HA2 -0.248 4.199 3.960 0.813 0.000 0.264 45 G HA3 -0.248 4.199 3.960 0.813 0.000 0.264 45 G C -0.084 174.846 174.900 0.050 0.000 0.975 45 G CA 0.321 45.449 45.100 0.046 0.000 0.642 45 G HN 0.598 nan 8.290 nan 0.000 0.536 46 K N 0.216 120.643 120.400 0.046 0.000 2.098 46 K HA 0.602 5.410 4.320 0.813 0.000 0.258 46 K C 0.332 177.056 176.600 0.207 0.000 0.973 46 K CA -0.739 55.594 56.287 0.078 0.000 0.898 46 K CB 2.103 34.562 32.500 -0.068 0.000 1.057 46 K HN 0.076 nan 8.250 nan 0.000 0.447 47 V N 2.006 122.001 119.914 0.136 0.000 2.408 47 V HA 0.251 4.859 4.120 0.813 0.000 0.267 47 V C 0.828 176.797 176.094 -0.208 0.000 1.047 47 V CA -0.410 61.871 62.300 -0.031 0.000 0.937 47 V CB 0.719 32.527 31.823 -0.024 0.000 0.999 47 V HN 0.834 nan 8.190 nan 0.000 0.472 48 G N 3.417 111.675 108.800 -0.904 0.000 2.434 48 G HA2 0.642 5.090 3.960 0.813 0.000 0.330 48 G HA3 0.642 5.090 3.960 0.813 0.000 0.330 48 G C -0.519 173.634 174.900 -1.246 0.000 1.155 48 G CA -0.410 43.776 45.100 -1.524 0.000 0.917 48 G HN 0.567 nan 8.290 nan 0.000 0.493 49 T N 0.130 114.271 114.554 -0.688 0.000 2.824 49 T HA 0.643 5.480 4.350 0.813 0.000 0.282 49 T C -0.168 174.308 174.700 -0.374 0.000 0.993 49 T CA -0.162 61.673 62.100 -0.442 0.000 0.967 49 T CB 1.707 70.352 68.868 -0.372 0.000 0.960 49 T HN 0.875 nan 8.240 nan 0.000 0.441 50 A N 2.991 125.481 122.820 -0.549 0.000 2.303 50 A HA 0.691 5.499 4.320 0.813 0.000 0.320 50 A C -0.955 176.288 177.584 -0.568 0.000 1.192 50 A CA -0.641 51.021 52.037 -0.626 0.000 0.821 50 A CB 0.238 18.566 19.000 -1.120 0.000 1.188 50 A HN 0.981 nan 8.150 nan 0.000 0.492 51 H N 1.111 120.064 119.070 -0.195 0.000 2.481 51 H HA 0.599 5.642 4.556 0.811 0.000 0.333 51 H C -0.941 174.344 175.328 -0.071 0.000 1.066 51 H CA -0.147 55.835 56.048 -0.110 0.000 1.209 51 H CB 1.509 31.222 29.762 -0.082 0.000 1.445 51 H HN 0.569 nan 8.280 nan 0.000 0.488 52 I N 4.498 125.112 120.570 0.073 0.000 2.465 52 I HA 0.345 5.003 4.170 0.813 0.000 0.291 52 I C -0.710 175.446 176.117 0.066 0.000 1.014 52 I CA -0.238 61.117 61.300 0.092 0.000 1.093 52 I CB 1.651 39.723 38.000 0.121 0.000 1.267 52 I HN 0.452 nan 8.210 nan 0.000 0.431 53 I N 6.048 126.638 120.570 0.034 0.000 2.512 53 I HA 0.273 4.931 4.170 0.813 0.000 0.287 53 I C -1.453 174.582 176.117 -0.138 0.000 1.069 53 I CA -0.773 60.480 61.300 -0.078 0.000 1.056 53 I CB 1.748 39.695 38.000 -0.087 0.000 1.229 53 I HN 0.433 nan 8.210 nan 0.000 0.429 54 Y N 6.849 126.786 120.300 -0.606 0.000 2.334 54 Y HA 0.443 5.479 4.550 0.811 0.000 0.336 54 Y C -0.257 175.371 175.900 -0.453 0.000 0.960 54 Y CA -0.833 56.864 58.100 -0.671 0.000 1.164 54 Y CB 1.019 38.658 38.460 -1.368 0.000 1.155 54 Y HN 0.564 nan 8.280 nan 0.000 0.478 55 N N 3.674 121.906 118.700 -0.781 0.000 2.500 55 N HA 0.038 5.265 4.740 0.813 0.000 0.236 55 N C 0.727 175.642 175.510 -0.990 0.000 1.022 55 N CA 0.490 53.158 53.050 -0.637 0.000 0.935 55 N CB 1.336 39.597 38.487 -0.376 0.000 1.147 55 N HN 0.736 nan 8.380 nan 0.000 0.512 56 S N 2.800 118.013 115.700 -0.810 0.000 2.399 56 S HA -0.100 4.858 4.470 0.813 0.000 0.231 56 S C 1.417 175.854 174.600 -0.272 0.000 1.022 56 S CA 1.364 59.262 58.200 -0.503 0.000 0.983 56 S CB -0.068 63.075 63.200 -0.096 0.000 0.803 56 S HN 0.319 nan 8.310 nan 0.000 0.480 57 V N 1.219 120.992 119.914 -0.236 0.000 2.346 57 V HA 0.123 4.731 4.120 0.813 0.000 0.244 57 V C 2.820 178.821 176.094 -0.154 0.000 1.037 57 V CA 1.592 63.803 62.300 -0.148 0.000 1.029 57 V CB -1.424 30.327 31.823 -0.120 0.000 0.663 57 V HN 0.616 nan 8.190 nan 0.000 0.454 58 G N -0.913 107.769 108.800 -0.196 0.000 2.679 58 G HA2 -0.137 4.311 3.960 0.813 0.000 0.212 58 G HA3 -0.137 4.311 3.960 0.813 0.000 0.212 58 G C 0.745 175.540 174.900 -0.174 0.000 1.137 58 G CA 0.086 45.086 45.100 -0.167 0.000 0.787 58 G HN 0.554 nan 8.290 nan 0.000 0.534 59 K N -0.747 119.511 120.400 -0.236 0.000 3.451 59 K HA -0.224 4.584 4.320 0.813 0.000 0.273 59 K C 0.153 176.694 176.600 -0.098 0.000 0.944 59 K CA 0.632 56.826 56.287 -0.155 0.000 0.734 59 K CB -0.842 31.624 32.500 -0.056 0.000 1.437 59 K HN 0.567 nan 8.250 nan 0.000 0.454 60 R N 1.320 121.707 120.500 -0.188 0.000 2.522 60 R HA 0.391 5.218 4.340 0.813 0.000 0.283 60 R C -1.759 174.556 176.300 0.026 0.000 1.074 60 R CA -0.950 55.119 56.100 -0.050 0.000 0.925 60 R CB 1.029 31.279 30.300 -0.083 0.000 1.205 60 R HN 0.130 nan 8.270 nan 0.000 0.436 61 L N 3.122 124.484 121.223 0.232 0.000 2.296 61 L HA 0.584 5.411 4.340 0.813 0.000 0.286 61 L C -1.318 175.666 176.870 0.190 0.000 1.023 61 L CA 0.276 55.296 54.840 0.299 0.000 0.812 61 L CB 1.915 44.208 42.059 0.391 0.000 1.223 61 L HN 0.657 nan 8.230 nan 0.000 0.421 62 S N 3.355 119.128 115.700 0.122 0.000 2.568 62 S HA 0.987 5.944 4.470 0.813 0.000 0.293 62 S C -0.906 173.753 174.600 0.099 0.000 1.089 62 S CA -0.395 57.861 58.200 0.094 0.000 0.945 62 S CB 1.861 65.082 63.200 0.035 0.000 1.077 62 S HN 0.957 nan 8.310 nan 0.000 0.485 63 A N 1.284 124.155 122.820 0.085 0.000 2.515 63 A HA 0.862 5.669 4.320 0.813 0.000 0.298 63 A C -1.218 176.383 177.584 0.029 0.000 1.059 63 A CA -0.779 51.295 52.037 0.063 0.000 0.698 63 A CB 1.208 20.250 19.000 0.070 0.000 1.289 63 A HN 0.844 nan 8.150 nan 0.000 0.404 64 V N -0.367 119.557 119.914 0.016 0.000 2.876 64 V HA 0.828 5.435 4.120 0.813 0.000 0.312 64 V C -0.658 175.399 176.094 -0.063 0.000 1.085 64 V CA -0.842 61.459 62.300 0.002 0.000 0.945 64 V CB 1.536 33.392 31.823 0.054 0.000 1.017 64 V HN 0.757 nan 8.190 nan 0.000 0.428 65 V N 2.671 122.515 119.914 -0.117 0.000 2.525 65 V HA 0.800 5.407 4.120 0.813 0.000 0.299 65 V C -0.013 176.041 176.094 -0.068 0.000 1.034 65 V CA -0.042 62.136 62.300 -0.203 0.000 0.863 65 V CB 1.788 33.299 31.823 -0.520 0.000 0.999 65 V HN 1.217 nan 8.190 nan 0.000 0.423 66 S N 4.109 119.743 115.700 -0.110 0.000 2.632 66 S HA 0.890 5.848 4.470 0.813 0.000 0.289 66 S C -1.486 172.990 174.600 -0.207 0.000 1.115 66 S CA -0.727 57.461 58.200 -0.021 0.000 0.889 66 S CB 2.198 65.422 63.200 0.040 0.000 1.116 66 S HN 0.410 nan 8.310 nan 0.000 0.486 67 Y N -0.111 120.241 120.300 0.087 0.000 2.605 67 Y HA 0.505 5.544 4.550 0.815 0.000 0.343 67 Y C -2.035 173.882 175.900 0.028 0.000 1.036 67 Y CA -2.128 55.996 58.100 0.041 0.000 1.065 67 Y CB 1.778 40.282 38.460 0.073 0.000 1.288 67 Y HN 0.424 nan 8.280 nan 0.000 0.481 68 P HA -0.143 nan 4.420 nan 0.000 0.220 68 P C 0.821 178.177 177.300 0.093 0.000 1.148 68 P CA 1.544 64.706 63.100 0.104 0.000 0.803 68 P CB 0.206 31.955 31.700 0.082 0.000 0.782 69 N N -0.552 118.213 118.700 0.108 0.000 2.571 69 N HA -0.039 5.189 4.740 0.813 0.000 0.189 69 N C 1.336 176.893 175.510 0.079 0.000 1.154 69 N CA 1.324 54.419 53.050 0.074 0.000 0.907 69 N CB -1.041 37.477 38.487 0.051 0.000 0.977 69 N HN 0.213 nan 8.380 nan 0.000 0.449 70 G N -0.435 108.427 108.800 0.103 0.000 2.217 70 G HA2 -0.269 4.178 3.960 0.813 0.000 0.246 70 G HA3 -0.269 4.178 3.960 0.813 0.000 0.246 70 G C -0.519 174.447 174.900 0.110 0.000 0.990 70 G CA 0.115 45.268 45.100 0.089 0.000 0.627 70 G HN 0.505 nan 8.290 nan 0.000 0.522 71 D N 1.597 122.084 120.400 0.144 0.000 2.450 71 D HA 0.496 5.624 4.640 0.813 0.000 0.247 71 D C 0.701 177.139 176.300 0.230 0.000 1.162 71 D CA 1.465 55.569 54.000 0.173 0.000 0.879 71 D CB 0.851 41.761 40.800 0.183 0.000 1.163 71 D HN 0.699 nan 8.370 nan 0.000 0.472 72 S N 0.737 116.551 115.700 0.189 0.000 2.618 72 S HA 0.881 5.839 4.470 0.813 0.000 0.277 72 S C -1.072 173.638 174.600 0.182 0.000 1.138 72 S CA -1.090 57.219 58.200 0.183 0.000 0.844 72 S CB 2.016 65.280 63.200 0.108 0.000 1.127 72 S HN 0.438 nan 8.310 nan 0.000 0.474 73 A N 1.198 124.115 122.820 0.162 0.000 2.414 73 A HA 0.916 5.723 4.320 0.813 0.000 0.306 73 A C -0.107 177.515 177.584 0.062 0.000 1.054 73 A CA -0.572 51.548 52.037 0.139 0.000 0.724 73 A CB 1.446 20.579 19.000 0.222 0.000 1.267 73 A HN 1.578 nan 8.150 nan 0.000 0.418 74 T N -1.477 113.118 114.554 0.068 0.000 2.907 74 T HA 0.762 5.600 4.350 0.813 0.000 0.292 74 T C -0.971 173.770 174.700 0.068 0.000 1.043 74 T CA -0.769 61.362 62.100 0.052 0.000 1.003 74 T CB 1.444 70.338 68.868 0.043 0.000 1.084 74 T HN 1.799 nan 8.240 nan 0.000 0.483 75 V N 0.772 120.728 119.914 0.071 0.000 2.969 75 V HA 0.805 5.413 4.120 0.813 0.000 0.304 75 V C -1.163 174.995 176.094 0.107 0.000 1.192 75 V CA -0.280 62.078 62.300 0.095 0.000 0.962 75 V CB 2.345 34.232 31.823 0.107 0.000 1.045 75 V HN 1.239 nan 8.190 nan 0.000 0.428 76 S N 3.868 119.645 115.700 0.128 0.000 2.569 76 S HA 0.858 5.815 4.470 0.813 0.000 0.280 76 S C -2.123 172.619 174.600 0.237 0.000 1.111 76 S CA -0.394 57.892 58.200 0.143 0.000 0.887 76 S CB 1.748 64.999 63.200 0.086 0.000 1.095 76 S HN 0.952 nan 8.310 nan 0.000 0.476 77 Y N 1.754 122.100 120.300 0.076 0.000 2.441 77 Y HA 0.385 5.422 4.550 0.811 0.000 0.334 77 Y C -1.548 174.402 175.900 0.082 0.000 1.061 77 Y CA -1.140 57.006 58.100 0.076 0.000 1.032 77 Y CB 1.134 39.649 38.460 0.092 0.000 1.266 77 Y HN 0.537 nan 8.280 nan 0.000 0.441 78 D N 4.684 124.840 120.400 -0.408 0.000 2.339 78 D HA 0.438 5.566 4.640 0.813 0.000 0.256 78 D C -0.935 175.018 176.300 -0.578 0.000 1.214 78 D CA 0.764 54.537 54.000 -0.379 0.000 0.877 78 D CB 1.388 42.026 40.800 -0.269 0.000 1.111 78 D HN 0.404 nan 8.370 nan 0.000 0.478 79 V N 2.218 122.006 119.914 -0.209 0.000 3.098 79 V HA 0.236 4.843 4.120 0.813 0.000 0.294 79 V C -1.968 174.178 176.094 0.088 0.000 1.351 79 V CA -0.871 61.372 62.300 -0.094 0.000 0.999 79 V CB 2.662 34.517 31.823 0.053 0.000 1.104 79 V HN 0.375 nan 8.190 nan 0.000 0.438 80 D N 5.223 125.648 120.400 0.041 0.000 2.454 80 D HA 0.312 5.440 4.640 0.813 0.000 0.225 80 D C 0.676 176.961 176.300 -0.025 0.000 1.081 80 D CA -0.387 53.648 54.000 0.060 0.000 0.864 80 D CB 1.614 42.398 40.800 -0.026 0.000 1.040 80 D HN 0.357 nan 8.370 nan 0.000 0.517 81 L N 3.188 124.396 121.223 -0.024 0.000 2.362 81 L HA -0.047 4.781 4.340 0.813 0.000 0.219 81 L C 1.399 178.060 176.870 -0.347 0.000 1.134 81 L CA 1.031 55.768 54.840 -0.172 0.000 0.807 81 L CB -0.701 41.144 42.059 -0.358 0.000 0.927 81 L HN 0.406 nan 8.230 nan 0.000 0.447 82 D N -0.244 119.825 120.400 -0.553 0.000 2.190 82 D HA -0.171 4.957 4.640 0.813 0.000 0.200 82 D C 1.552 177.244 176.300 -1.013 0.000 0.992 82 D CA 0.991 54.166 54.000 -1.374 0.000 0.854 82 D CB -0.034 40.224 40.800 -0.903 0.000 0.936 82 D HN 0.317 nan 8.370 nan 0.000 0.462 83 N N -0.703 117.729 118.700 -0.447 0.000 2.336 83 N HA 0.027 5.255 4.740 0.813 0.000 0.189 83 N C 1.207 176.657 175.510 -0.100 0.000 1.113 83 N CA 0.097 53.011 53.050 -0.227 0.000 0.858 83 N CB 1.181 39.590 38.487 -0.130 0.000 0.970 83 N HN 0.127 nan 8.380 nan 0.000 0.471 84 V N -0.003 119.856 119.914 -0.091 0.000 2.950 84 V HA 0.247 4.855 4.120 0.813 0.000 0.231 84 V C 0.874 177.021 176.094 0.088 0.000 1.205 84 V CA 0.283 62.595 62.300 0.020 0.000 1.239 84 V CB 0.453 32.300 31.823 0.040 0.000 1.050 84 V HN 0.004 nan 8.190 nan 0.000 0.498 85 L N 2.404 123.698 121.223 0.118 0.000 2.399 85 L HA 0.394 5.222 4.340 0.813 0.000 0.265 85 L C -2.209 174.951 176.870 0.483 0.000 1.089 85 L CA -1.704 53.288 54.840 0.253 0.000 0.802 85 L CB 1.004 43.219 42.059 0.261 0.000 1.180 85 L HN 0.144 nan 8.230 nan 0.000 0.454 86 P HA 0.062 nan 4.420 nan 0.000 0.274 86 P C -0.072 177.379 177.300 0.251 0.000 1.237 86 P CA -0.269 63.036 63.100 0.341 0.000 0.793 86 P CB 0.792 32.610 31.700 0.197 0.000 0.977 87 E N 0.422 120.519 120.200 -0.172 0.000 2.097 87 E HA -0.169 4.669 4.350 0.813 0.000 0.196 87 E C -0.104 176.234 176.600 -0.437 0.000 1.000 87 E CA 1.524 57.424 56.400 -0.833 0.000 0.804 87 E CB -0.059 29.147 29.700 -0.822 0.000 0.740 87 E HN 0.508 nan 8.360 nan 0.000 0.454 88 W N 0.625 121.834 121.300 -0.152 0.000 2.433 88 W HA 0.335 5.458 4.660 0.772 0.000 0.315 88 W C -0.246 176.256 176.519 -0.028 0.000 1.087 88 W CA -0.733 56.552 57.345 -0.100 0.000 1.205 88 W CB 1.267 30.622 29.460 -0.174 0.000 1.288 88 W HN -0.231 nan 8.180 nan 0.000 0.504 89 V N 0.550 120.605 119.914 0.235 0.000 3.130 89 V HA 0.672 5.279 4.120 0.813 0.000 0.310 89 V C -0.565 175.585 176.094 0.092 0.000 1.158 89 V CA -1.840 60.530 62.300 0.117 0.000 1.029 89 V CB 2.051 33.898 31.823 0.039 0.000 1.057 89 V HN 0.571 nan 8.190 nan 0.000 0.436 90 R N 0.615 121.120 120.500 0.010 0.000 2.668 90 R HA 0.833 5.660 4.340 0.813 0.000 0.279 90 R C -0.852 175.320 176.300 -0.213 0.000 0.976 90 R CA -0.552 55.520 56.100 -0.047 0.000 0.978 90 R CB 2.150 32.423 30.300 -0.045 0.000 1.133 90 R HN 0.980 nan 8.270 nan 0.000 0.484 91 V N -1.302 118.468 119.914 -0.239 0.000 2.667 91 V HA 0.995 5.603 4.120 0.813 0.000 0.308 91 V C 0.031 175.929 176.094 -0.325 0.000 1.048 91 V CA -0.464 61.571 62.300 -0.442 0.000 0.928 91 V CB 1.658 33.204 31.823 -0.462 0.000 1.004 91 V HN 0.917 nan 8.190 nan 0.000 0.444 92 G N 2.270 110.541 108.800 -0.881 0.000 2.608 92 G HA2 0.626 5.073 3.960 0.813 0.000 0.291 92 G HA3 0.626 5.073 3.960 0.813 0.000 0.291 92 G C -1.936 172.360 174.900 -1.006 0.000 1.425 92 G CA -1.018 43.548 45.100 -0.890 0.000 0.787 92 G HN 0.878 nan 8.290 nan 0.000 0.484 93 L N 0.597 121.413 121.223 -0.677 0.000 2.365 93 L HA 0.758 5.586 4.340 0.813 0.000 0.273 93 L C -0.038 176.766 176.870 -0.108 0.000 1.000 93 L CA -0.857 53.662 54.840 -0.535 0.000 0.819 93 L CB 2.164 43.653 42.059 -0.949 0.000 1.284 93 L HN 0.526 nan 8.230 nan 0.000 0.418 94 S N 1.408 117.057 115.700 -0.085 0.000 2.542 94 S HA 0.939 5.896 4.470 0.813 0.000 0.293 94 S C -1.056 173.435 174.600 -0.182 0.000 1.089 94 S CA -0.287 57.821 58.200 -0.154 0.000 0.961 94 S CB 1.944 64.942 63.200 -0.338 0.000 1.062 94 S HN 0.754 nan 8.310 nan 0.000 0.483 95 A N 1.952 124.677 122.820 -0.159 0.000 2.609 95 A HA 0.913 5.721 4.320 0.813 0.000 0.291 95 A C -0.845 176.684 177.584 -0.092 0.000 1.096 95 A CA -0.543 51.427 52.037 -0.112 0.000 0.684 95 A CB 1.469 20.412 19.000 -0.095 0.000 1.282 95 A HN 1.451 nan 8.150 nan 0.000 0.412 96 S N -0.578 115.088 115.700 -0.056 0.000 2.570 96 S HA 0.890 5.847 4.470 0.813 0.000 0.270 96 S C -0.465 174.122 174.600 -0.022 0.000 1.149 96 S CA 0.074 58.246 58.200 -0.048 0.000 0.837 96 S CB 1.436 64.603 63.200 -0.054 0.000 1.124 96 S HN 2.074 nan 8.310 nan 0.000 0.465 97 T N -1.580 112.956 114.554 -0.029 0.000 2.916 97 T HA 0.922 5.760 4.350 0.813 0.000 0.292 97 T C 0.434 175.103 174.700 -0.052 0.000 1.064 97 T CA -0.217 61.868 62.100 -0.025 0.000 1.011 97 T CB 1.334 70.192 68.868 -0.017 0.000 1.152 97 T HN 1.242 nan 8.240 nan 0.000 0.510 98 G N -0.218 108.536 108.800 -0.076 0.000 3.359 98 G HA2 0.436 4.883 3.960 0.813 0.000 0.187 98 G HA3 0.436 4.883 3.960 0.813 0.000 0.187 98 G C 0.566 175.378 174.900 -0.147 0.000 1.294 98 G CA -0.680 44.356 45.100 -0.105 0.000 0.769 98 G HN 0.688 nan 8.290 nan 0.000 0.733 99 L N -0.322 120.774 121.223 -0.213 0.000 2.201 99 L HA 0.197 5.025 4.340 0.813 0.000 0.212 99 L C 0.426 176.942 176.870 -0.590 0.000 1.105 99 L CA 0.761 55.379 54.840 -0.371 0.000 0.775 99 L CB -0.180 41.625 42.059 -0.423 0.000 0.913 99 L HN 0.251 nan 8.230 nan 0.000 0.440 100 Y N -0.023 120.148 120.300 -0.216 0.000 2.534 100 Y HA 0.420 5.457 4.550 0.812 0.000 0.329 100 Y C 0.225 176.062 175.900 -0.106 0.000 1.154 100 Y CA -0.956 57.051 58.100 -0.155 0.000 1.192 100 Y CB 1.130 39.467 38.460 -0.206 0.000 1.275 100 Y HN -0.133 nan 8.280 nan 0.000 0.491 101 K N 0.431 120.914 120.400 0.137 0.000 2.499 101 K HA 0.682 5.489 4.320 0.813 0.000 0.277 101 K C -1.780 174.881 176.600 0.102 0.000 1.025 101 K CA -0.887 55.445 56.287 0.074 0.000 0.900 101 K CB 3.097 35.612 32.500 0.025 0.000 1.494 101 K HN 0.853 nan 8.250 nan 0.000 0.442 102 E N -0.548 119.700 120.200 0.080 0.000 2.396 102 E HA 0.180 5.018 4.350 0.813 0.000 0.280 102 E C -1.174 175.472 176.600 0.076 0.000 1.065 102 E CA -0.939 55.515 56.400 0.091 0.000 0.831 102 E CB 1.082 30.853 29.700 0.120 0.000 1.272 102 E HN 0.690 nan 8.360 nan 0.000 0.443 103 T N 0.231 114.836 114.554 0.084 0.000 2.918 103 T HA 0.293 5.131 4.350 0.813 0.000 0.302 103 T C 0.017 174.780 174.700 0.105 0.000 1.045 103 T CA -0.601 61.546 62.100 0.079 0.000 1.114 103 T CB 0.269 69.189 68.868 0.086 0.000 0.965 103 T HN 0.449 nan 8.240 nan 0.000 0.540 104 N N 2.380 121.124 118.700 0.073 0.000 2.757 104 N HA 0.201 5.428 4.740 0.813 0.000 0.296 104 N C -0.886 174.653 175.510 0.049 0.000 1.874 104 N CA -0.352 52.740 53.050 0.070 0.000 0.885 104 N CB 1.261 39.752 38.487 0.008 0.000 1.242 104 N HN 0.664 nan 8.380 nan 0.000 0.488 105 T N 1.312 115.933 114.554 0.111 0.000 2.780 105 T HA 0.369 5.207 4.350 0.813 0.000 0.294 105 T C 0.677 175.459 174.700 0.136 0.000 0.949 105 T CA -0.251 61.898 62.100 0.081 0.000 1.074 105 T CB 1.279 70.212 68.868 0.109 0.000 0.910 105 T HN 0.054 nan 8.240 nan 0.000 0.501 106 I N 4.470 125.054 120.570 0.023 0.000 2.336 106 I HA 0.219 4.876 4.170 0.813 0.000 0.292 106 I C 0.536 176.770 176.117 0.196 0.000 0.991 106 I CA -0.689 60.673 61.300 0.103 0.000 1.227 106 I CB 1.283 39.213 38.000 -0.118 0.000 1.366 106 I HN 0.549 nan 8.210 nan 0.000 0.466 107 L N 4.588 126.026 121.223 0.357 0.000 2.463 107 L HA 0.131 4.959 4.340 0.813 0.000 0.219 107 L C 0.764 177.969 176.870 0.558 0.000 1.088 107 L CA 0.624 55.702 54.840 0.398 0.000 0.849 107 L CB -0.160 42.049 42.059 0.251 0.000 1.012 107 L HN 0.798 nan 8.230 nan 0.000 0.468 108 S N -2.770 113.304 115.700 0.624 0.000 2.567 108 S HA 0.549 5.507 4.470 0.813 0.000 0.270 108 S C -2.066 173.015 174.600 0.801 0.000 1.152 108 S CA -0.777 57.778 58.200 0.591 0.000 0.835 108 S CB 1.576 64.978 63.200 0.337 0.000 1.115 108 S HN 0.089 nan 8.310 nan 0.000 0.459 109 W N 2.441 124.076 121.300 0.558 0.000 3.615 109 W HA 0.658 5.831 4.660 0.855 0.000 0.319 109 W C -1.314 175.515 176.519 0.518 0.000 1.172 109 W CA -0.091 57.611 57.345 0.595 0.000 1.240 109 W CB 1.367 31.254 29.460 0.713 0.000 1.313 109 W HN 1.302 nan 8.180 nan 0.000 0.487 110 S N 4.531 120.363 115.700 0.221 0.000 2.634 110 S HA 0.908 5.865 4.470 0.813 0.000 0.296 110 S C -1.596 172.756 174.600 -0.414 0.000 1.104 110 S CA -0.639 57.426 58.200 -0.225 0.000 0.920 110 S CB 2.774 65.954 63.200 -0.034 0.000 1.111 110 S HN 0.769 nan 8.310 nan 0.000 0.493 111 F N 0.371 119.683 119.950 -1.064 0.000 2.615 111 F HA 0.643 5.642 4.527 0.787 0.000 0.312 111 F C -1.395 174.051 175.800 -0.589 0.000 1.119 111 F CA -0.040 57.440 58.000 -0.868 0.000 0.979 111 F CB 2.015 40.191 39.000 -1.373 0.000 1.266 111 F HN 0.757 nan 8.300 nan 0.000 0.444 112 T N 3.602 117.560 114.554 -0.993 0.000 2.879 112 T HA 0.529 5.367 4.350 0.813 0.000 0.290 112 T C -1.256 172.897 174.700 -0.911 0.000 0.993 112 T CA -0.733 60.960 62.100 -0.679 0.000 0.975 112 T CB 1.589 70.265 68.868 -0.320 0.000 0.981 112 T HN 0.586 nan 8.240 nan 0.000 0.439 113 S N 2.414 117.780 115.700 -0.556 0.000 2.513 113 S HA 0.693 5.650 4.470 0.813 0.000 0.299 113 S C -1.240 173.335 174.600 -0.041 0.000 1.087 113 S CA -0.818 57.268 58.200 -0.189 0.000 1.012 113 S CB 0.585 63.857 63.200 0.119 0.000 1.044 113 S HN 0.585 nan 8.310 nan 0.000 0.485 114 K N 3.454 123.859 120.400 0.009 0.000 2.443 114 K HA 0.489 5.297 4.320 0.813 0.000 0.252 114 K C -1.425 175.186 176.600 0.018 0.000 0.933 114 K CA -0.559 55.729 56.287 0.001 0.000 0.792 114 K CB 1.867 34.349 32.500 -0.029 0.000 1.185 114 K HN 0.499 nan 8.250 nan 0.000 0.425 115 L N 4.110 125.325 121.223 -0.015 0.000 2.295 115 L HA 0.382 5.210 4.340 0.813 0.000 0.281 115 L C -0.518 176.331 176.870 -0.035 0.000 1.018 115 L CA -0.710 54.105 54.840 -0.043 0.000 0.841 115 L CB 0.952 42.924 42.059 -0.145 0.000 1.218 115 L HN 0.414 nan 8.230 nan 0.000 0.424 116 K N 3.039 123.427 120.400 -0.020 0.000 2.265 116 K HA 0.744 5.552 4.320 0.813 0.000 0.267 116 K C -0.706 175.887 176.600 -0.011 0.000 0.994 116 K CA -0.438 55.839 56.287 -0.017 0.000 0.860 116 K CB 2.344 34.834 32.500 -0.017 0.000 1.099 116 K HN 0.438 nan 8.250 nan 0.000 0.448 117 S N 1.357 117.051 115.700 -0.009 0.000 2.862 117 S HA 0.317 5.275 4.470 0.813 0.000 0.300 117 S C -1.246 173.353 174.600 -0.001 0.000 1.240 117 S CA -0.849 57.347 58.200 -0.005 0.000 1.025 117 S CB 0.916 64.115 63.200 -0.002 0.000 1.340 117 S HN 0.621 nan 8.310 nan 0.000 0.544 123 T N 1.868 116.422 114.554 -0.001 0.000 2.807 123 T HA 0.547 5.384 4.350 0.813 0.000 0.279 123 T C -0.761 173.943 174.700 0.007 0.000 0.993 123 T CA -0.751 61.346 62.100 -0.004 0.000 0.970 123 T CB 0.984 69.846 68.868 -0.010 0.000 0.950 123 T HN 0.132 nan 8.240 nan 0.000 0.441 124 N N 1.644 120.347 118.700 0.003 0.000 2.443 124 N HA 0.772 5.999 4.740 0.813 0.000 0.295 124 N C -0.771 174.755 175.510 0.026 0.000 1.076 124 N CA -0.531 52.535 53.050 0.027 0.000 0.919 124 N CB 1.624 40.133 38.487 0.036 0.000 1.176 124 N HN 0.858 nan 8.380 nan 0.000 0.487 125 A N 0.922 123.773 122.820 0.052 0.000 2.539 125 A HA 0.771 5.578 4.320 0.813 0.000 0.296 125 A C -1.759 175.880 177.584 0.091 0.000 1.073 125 A CA -0.548 51.516 52.037 0.046 0.000 0.700 125 A CB 1.231 20.240 19.000 0.014 0.000 1.296 125 A HN 0.538 nan 8.150 nan 0.000 0.405 126 L N 1.250 122.530 121.223 0.095 0.000 2.470 126 L HA 0.774 5.601 4.340 0.813 0.000 0.268 126 L C -1.218 175.691 176.870 0.064 0.000 0.964 126 L CA -0.084 54.844 54.840 0.147 0.000 0.839 126 L CB 1.974 44.197 42.059 0.273 0.000 1.276 126 L HN 0.971 nan 8.230 nan 0.000 0.403 127 H N 4.297 123.321 119.070 -0.077 0.000 2.679 127 H HA 0.776 5.830 4.556 0.831 0.000 0.360 127 H C -1.722 173.477 175.328 -0.216 0.000 1.105 127 H CA -0.679 55.228 56.048 -0.235 0.000 1.196 127 H CB 1.430 31.068 29.762 -0.207 0.000 1.636 127 H HN 0.511 nan 8.280 nan 0.000 0.531 128 F N 2.708 122.045 119.950 -1.021 0.000 2.599 128 F HA 0.608 5.610 4.527 0.792 0.000 0.311 128 F C -1.583 173.503 175.800 -1.190 0.000 1.076 128 F CA -1.395 55.901 58.000 -1.172 0.000 0.937 128 F CB 1.723 40.006 39.000 -1.195 0.000 1.282 128 F HN 0.584 nan 8.300 nan 0.000 0.460 129 M N 3.234 122.394 119.600 -0.734 0.000 2.267 129 M HA 0.597 5.565 4.480 0.813 0.000 0.289 129 M C -2.429 173.573 176.300 -0.497 0.000 1.043 129 M CA -0.413 54.626 55.300 -0.436 0.000 0.928 129 M CB 1.817 34.304 32.600 -0.190 0.000 1.613 129 M HN 0.686 nan 8.290 nan 0.000 0.450 130 F N 3.871 123.790 119.950 -0.052 0.000 2.403 130 F HA 0.430 5.434 4.527 0.795 0.000 0.355 130 F C 0.730 176.400 175.800 -0.217 0.000 1.119 130 F CA -0.607 57.240 58.000 -0.256 0.000 1.007 130 F CB 1.047 39.745 39.000 -0.504 0.000 1.194 130 F HN 0.586 nan 8.300 nan 0.000 0.443 131 N N 1.776 120.455 118.700 -0.035 0.000 2.254 131 N HA 0.017 5.244 4.740 0.813 0.000 0.190 131 N C -0.334 175.165 175.510 -0.018 0.000 1.107 131 N CA 0.209 53.270 53.050 0.018 0.000 0.869 131 N CB 0.593 39.106 38.487 0.043 0.000 0.983 131 N HN 0.704 nan 8.380 nan 0.000 0.487 132 Q N -0.650 119.061 119.800 -0.148 0.000 2.345 132 Q HA 0.503 5.330 4.340 0.813 0.000 0.275 132 Q C -1.744 174.111 176.000 -0.242 0.000 1.063 132 Q CA -0.661 55.105 55.803 -0.062 0.000 0.819 132 Q CB 0.831 29.586 28.738 0.029 0.000 1.356 132 Q HN -0.154 nan 8.270 nan 0.000 0.418 133 F N 0.903 120.940 119.950 0.146 0.000 2.458 133 F HA 0.631 5.642 4.527 0.806 0.000 0.336 133 F C -0.060 175.786 175.800 0.077 0.000 1.114 133 F CA -0.640 57.421 58.000 0.102 0.000 0.987 133 F CB 2.393 41.416 39.000 0.038 0.000 1.130 133 F HN 0.629 nan 8.300 nan 0.000 0.458 134 S N 2.070 117.902 115.700 0.220 0.000 2.632 134 S HA 0.254 5.212 4.470 0.813 0.000 0.271 134 S C 1.042 175.716 174.600 0.123 0.000 1.260 134 S CA -0.999 57.285 58.200 0.141 0.000 1.010 134 S CB 1.544 64.805 63.200 0.102 0.000 0.965 134 S HN 0.567 nan 8.310 nan 0.000 0.534 135 K N 1.133 121.584 120.400 0.086 0.000 2.077 135 K HA -0.164 4.644 4.320 0.813 0.000 0.213 135 K C 0.525 177.156 176.600 0.051 0.000 1.051 135 K CA 1.816 58.139 56.287 0.060 0.000 0.929 135 K CB -0.096 32.431 32.500 0.044 0.000 0.715 135 K HN 0.601 nan 8.250 nan 0.000 0.451 136 D N 0.134 120.563 120.400 0.050 0.000 2.460 136 D HA 0.051 5.179 4.640 0.813 0.000 0.268 136 D C -1.235 175.094 176.300 0.048 0.000 1.153 136 D CA -0.416 53.606 54.000 0.037 0.000 0.929 136 D CB 0.485 41.297 40.800 0.021 0.000 1.015 136 D HN -0.174 nan 8.370 nan 0.000 0.502 137 Q N 2.743 122.582 119.800 0.065 0.000 2.566 137 Q HA 0.188 5.016 4.340 0.813 0.000 0.221 137 Q C 0.697 176.730 176.000 0.055 0.000 1.195 137 Q CA 0.012 55.870 55.803 0.093 0.000 0.967 137 Q CB 0.583 29.401 28.738 0.134 0.000 1.337 137 Q HN 0.321 nan 8.270 nan 0.000 0.553 138 K N 1.142 121.552 120.400 0.016 0.000 2.288 138 K HA -0.092 4.715 4.320 0.813 0.000 0.201 138 K C 0.318 176.832 176.600 -0.143 0.000 1.048 138 K CA 1.192 57.437 56.287 -0.070 0.000 0.956 138 K CB 0.447 32.873 32.500 -0.123 0.000 0.746 138 K HN 0.559 nan 8.250 nan 0.000 0.461 139 D N 0.280 120.648 120.400 -0.053 0.000 2.325 139 D HA -0.004 5.124 4.640 0.813 0.000 0.225 139 D C 0.189 176.483 176.300 -0.009 0.000 1.096 139 D CA 0.107 54.041 54.000 -0.110 0.000 0.844 139 D CB -0.074 40.713 40.800 -0.023 0.000 0.925 139 D HN 0.047 nan 8.370 nan 0.000 0.513 140 L N 0.623 121.885 121.223 0.065 0.000 2.341 140 L HA 0.447 5.275 4.340 0.813 0.000 0.278 140 L C -0.104 176.821 176.870 0.091 0.000 1.005 140 L CA -1.081 53.800 54.840 0.068 0.000 0.818 140 L CB 2.435 44.506 42.059 0.020 0.000 1.259 140 L HN -0.213 nan 8.230 nan 0.000 0.418 141 I N 4.534 125.138 120.570 0.058 0.000 2.308 141 I HA 0.206 4.864 4.170 0.813 0.000 0.293 141 I C -0.177 175.941 176.117 0.001 0.000 1.078 141 I CA -0.146 61.162 61.300 0.014 0.000 1.292 141 I CB 0.490 38.446 38.000 -0.073 0.000 1.423 141 I HN 0.321 nan 8.210 nan 0.000 0.493 142 L N 7.317 128.538 121.223 -0.005 0.000 2.305 142 L HA 0.407 5.234 4.340 0.813 0.000 0.281 142 L C -0.031 176.819 176.870 -0.033 0.000 1.085 142 L CA -0.345 54.479 54.840 -0.028 0.000 0.813 142 L CB 0.614 42.653 42.059 -0.033 0.000 1.157 142 L HN 0.586 nan 8.230 nan 0.000 0.436 143 Q N 1.515 121.288 119.800 -0.044 0.000 2.377 143 Q HA 0.585 5.412 4.340 0.813 0.000 0.271 143 Q C 0.456 176.419 176.000 -0.063 0.000 1.077 143 Q CA -0.158 55.614 55.803 -0.051 0.000 0.820 143 Q CB 2.504 31.211 28.738 -0.051 0.000 1.347 143 Q HN 0.831 nan 8.270 nan 0.000 0.444 144 G N 2.274 111.037 108.800 -0.060 0.000 2.556 144 G HA2 -0.319 4.129 3.960 0.813 0.000 0.283 144 G HA3 -0.319 4.129 3.960 0.813 0.000 0.283 144 G C -0.010 174.856 174.900 -0.056 0.000 1.177 144 G CA 0.395 45.458 45.100 -0.062 0.000 0.978 144 G HN 0.737 nan 8.290 nan 0.000 0.554 145 D N 1.909 122.273 120.400 -0.060 0.000 2.339 145 D HA 0.432 5.559 4.640 0.813 0.000 0.217 145 D C 1.485 177.750 176.300 -0.059 0.000 1.050 145 D CA 0.898 54.866 54.000 -0.054 0.000 0.856 145 D CB -0.175 40.595 40.800 -0.051 0.000 0.922 145 D HN 0.871 nan 8.370 nan 0.000 0.518 146 A N 1.122 123.899 122.820 -0.072 0.000 2.520 146 A HA 0.396 5.204 4.320 0.813 0.000 0.245 146 A C 0.810 178.349 177.584 -0.076 0.000 1.072 146 A CA 0.213 52.197 52.037 -0.089 0.000 0.761 146 A CB 0.001 18.938 19.000 -0.106 0.000 1.004 146 A HN 0.172 nan 8.150 nan 0.000 0.499 147 T N -0.620 113.884 114.554 -0.083 0.000 2.896 147 T HA 0.786 5.623 4.350 0.813 0.000 0.297 147 T C -0.229 174.424 174.700 -0.079 0.000 1.108 147 T CA -0.088 61.976 62.100 -0.060 0.000 1.004 147 T CB 1.496 70.342 68.868 -0.037 0.000 1.159 147 T HN 1.132 nan 8.240 nan 0.000 0.499 148 T N -0.993 113.539 114.554 -0.037 0.000 2.950 148 T HA 0.784 5.621 4.350 0.813 0.000 0.288 148 T C 0.903 175.629 174.700 0.045 0.000 1.035 148 T CA -0.499 61.598 62.100 -0.005 0.000 1.028 148 T CB 1.175 70.079 68.868 0.059 0.000 1.109 148 T HN 1.054 nan 8.240 nan 0.000 0.514 149 G N 0.843 109.703 108.800 0.100 0.000 2.631 149 G HA2 0.453 4.901 3.960 0.813 0.000 0.271 149 G HA3 0.453 4.901 3.960 0.813 0.000 0.271 149 G C 0.438 175.387 174.900 0.081 0.000 1.302 149 G CA -0.263 44.896 45.100 0.098 0.000 1.002 149 G HN 1.100 nan 8.290 nan 0.000 0.519 150 T N -1.662 112.936 114.554 0.072 0.000 2.701 150 T HA 0.103 4.941 4.350 0.813 0.000 0.303 150 T C 0.438 175.179 174.700 0.069 0.000 1.030 150 T CA -0.274 61.873 62.100 0.079 0.000 1.010 150 T CB 0.641 69.548 68.868 0.065 0.000 1.007 150 T HN 0.333 nan 8.240 nan 0.000 0.532 151 D N 0.998 121.443 120.400 0.074 0.000 2.813 151 D HA 0.170 5.298 4.640 0.813 0.000 0.248 151 D C 1.530 177.901 176.300 0.119 0.000 1.254 151 D CA 1.013 55.064 54.000 0.085 0.000 0.921 151 D CB -1.039 39.808 40.800 0.079 0.000 1.118 151 D HN 0.979 nan 8.370 nan 0.000 0.450 152 G N 1.136 110.019 108.800 0.138 0.000 2.179 152 G HA2 -0.276 4.172 3.960 0.813 0.000 0.257 152 G HA3 -0.276 4.172 3.960 0.813 0.000 0.257 152 G C 0.319 175.418 174.900 0.333 0.000 1.010 152 G CA -0.210 45.010 45.100 0.199 0.000 0.736 152 G HN 0.316 nan 8.290 nan 0.000 0.513 153 N N -0.758 118.093 118.700 0.251 0.000 2.432 153 N HA 0.667 5.894 4.740 0.813 0.000 0.292 153 N C -0.440 175.033 175.510 -0.061 0.000 1.193 153 N CA -0.778 52.400 53.050 0.213 0.000 0.878 153 N CB 1.754 40.310 38.487 0.115 0.000 1.252 153 N HN 0.313 nan 8.380 nan 0.000 0.520 154 L N 0.819 121.735 121.223 -0.512 0.000 2.272 154 L HA 0.374 5.201 4.340 0.813 0.000 0.289 154 L C -0.445 176.232 176.870 -0.321 0.000 1.032 154 L CA -0.059 54.371 54.840 -0.683 0.000 0.810 154 L CB 0.546 41.749 42.059 -1.427 0.000 1.205 154 L HN 0.295 nan 8.230 nan 0.000 0.422 155 E N 6.015 126.098 120.200 -0.196 0.000 2.063 155 E HA 0.187 5.024 4.350 0.813 0.000 0.265 155 E C 0.777 177.304 176.600 -0.122 0.000 0.919 155 E CA -0.136 56.199 56.400 -0.108 0.000 0.756 155 E CB 1.475 31.141 29.700 -0.057 0.000 1.120 155 E HN 0.802 nan 8.360 nan 0.000 0.414 156 L N 1.328 122.473 121.223 -0.130 0.000 2.141 156 L HA -0.097 4.731 4.340 0.813 0.000 0.209 156 L C 1.261 178.074 176.870 -0.094 0.000 1.094 156 L CA 1.165 55.923 54.840 -0.136 0.000 0.763 156 L CB -0.183 41.782 42.059 -0.157 0.000 0.908 156 L HN 0.373 nan 8.230 nan 0.000 0.437 157 T N -3.344 111.171 114.554 -0.065 0.000 2.930 157 T HA 0.429 5.266 4.350 0.813 0.000 0.290 157 T C -0.008 174.671 174.700 -0.035 0.000 1.052 157 T CA -1.089 60.982 62.100 -0.049 0.000 1.017 157 T CB 1.740 70.586 68.868 -0.036 0.000 1.137 157 T HN -0.163 nan 8.240 nan 0.000 0.511 158 R N 1.367 121.848 120.500 -0.031 0.000 2.458 158 R HA 0.372 5.200 4.340 0.813 0.000 0.303 158 R C -0.014 176.279 176.300 -0.012 0.000 1.013 158 R CA -0.137 55.949 56.100 -0.023 0.000 1.026 158 R CB -0.082 30.204 30.300 -0.024 0.000 0.948 158 R HN 0.723 nan 8.270 nan 0.000 0.417 159 V N -0.353 119.557 119.914 -0.007 0.000 2.735 159 V HA 0.534 5.142 4.120 0.813 0.000 0.310 159 V C 0.344 176.440 176.094 0.003 0.000 1.061 159 V CA -1.096 61.206 62.300 0.004 0.000 0.913 159 V CB 2.044 33.875 31.823 0.013 0.000 1.005 159 V HN 0.790 nan 8.190 nan 0.000 0.428 160 S N 2.808 118.512 115.700 0.006 0.000 2.579 160 S HA 0.154 5.112 4.470 0.813 0.000 0.275 160 S C 1.210 175.816 174.600 0.010 0.000 1.345 160 S CA 0.581 58.785 58.200 0.006 0.000 1.031 160 S CB 1.165 64.369 63.200 0.006 0.000 0.892 160 S HN 1.180 nan 8.310 nan 0.000 0.529 161 S N 1.839 117.544 115.700 0.009 0.000 2.465 161 S HA -0.075 4.883 4.470 0.813 0.000 0.241 161 S C 0.708 175.317 174.600 0.016 0.000 1.000 161 S CA 1.372 59.580 58.200 0.013 0.000 0.964 161 S CB -0.820 62.387 63.200 0.012 0.000 0.763 161 S HN 0.843 nan 8.310 nan 0.000 0.512 162 N N -0.174 118.534 118.700 0.015 0.000 2.275 162 N HA 0.381 5.609 4.740 0.813 0.000 0.236 162 N C 0.754 176.276 175.510 0.019 0.000 1.154 162 N CA 0.448 53.508 53.050 0.016 0.000 0.866 162 N CB 1.058 39.553 38.487 0.013 0.000 1.093 162 N HN 0.274 nan 8.380 nan 0.000 0.515 163 G N -0.112 108.701 108.800 0.021 0.000 2.195 163 G HA2 -0.280 4.168 3.960 0.813 0.000 0.224 163 G HA3 -0.280 4.168 3.960 0.813 0.000 0.224 163 G C 0.130 175.046 174.900 0.027 0.000 0.990 163 G CA 0.088 45.204 45.100 0.027 0.000 0.639 163 G HN 0.445 nan 8.290 nan 0.000 0.514 164 S N 2.417 118.129 115.700 0.021 0.000 2.411 164 S HA 0.647 5.605 4.470 0.813 0.000 0.294 164 S C -2.012 172.598 174.600 0.017 0.000 1.115 164 S CA -1.062 57.150 58.200 0.020 0.000 1.071 164 S CB 1.389 64.598 63.200 0.014 0.000 0.967 164 S HN 0.163 nan 8.310 nan 0.000 0.488 165 P HA 0.151 nan 4.420 nan 0.000 0.268 165 P C -0.716 176.589 177.300 0.009 0.000 1.205 165 P CA -0.118 62.995 63.100 0.022 0.000 0.771 165 P CB 0.369 32.092 31.700 0.037 0.000 0.858 166 Q N 1.119 120.918 119.800 -0.002 0.000 2.245 166 Q HA 0.490 5.318 4.340 0.813 0.000 0.256 166 Q C 0.715 176.701 176.000 -0.024 0.000 0.942 166 Q CA -0.408 55.386 55.803 -0.015 0.000 0.896 166 Q CB 1.783 30.509 28.738 -0.020 0.000 1.272 166 Q HN 0.528 nan 8.270 nan 0.000 0.442 167 G N 0.358 109.134 108.800 -0.039 0.000 2.599 167 G HA2 0.283 4.731 3.960 0.813 0.000 0.264 167 G HA3 0.283 4.731 3.960 0.813 0.000 0.264 167 G C -0.252 174.614 174.900 -0.058 0.000 1.200 167 G CA -0.215 44.849 45.100 -0.059 0.000 0.896 167 G HN 0.739 nan 8.290 nan 0.000 0.536 168 S N -1.816 113.844 115.700 -0.067 0.000 3.614 168 S HA -0.177 4.780 4.470 0.813 0.000 0.360 168 S C 0.297 174.866 174.600 -0.052 0.000 1.023 168 S CA 0.857 59.020 58.200 -0.061 0.000 1.114 168 S CB -1.838 61.325 63.200 -0.062 0.000 0.907 168 S HN 1.224 nan 8.310 nan 0.000 0.470 169 S N -0.350 115.321 115.700 -0.049 0.000 2.513 169 S HA 0.806 5.764 4.470 0.813 0.000 0.299 169 S C -0.626 173.941 174.600 -0.056 0.000 1.087 169 S CA -0.300 57.871 58.200 -0.048 0.000 1.012 169 S CB 2.125 65.301 63.200 -0.041 0.000 1.044 169 S HN 0.983 nan 8.310 nan 0.000 0.485 170 V N 3.502 123.378 119.914 -0.065 0.000 2.808 170 V HA 0.923 5.531 4.120 0.813 0.000 0.308 170 V C -0.153 175.887 176.094 -0.089 0.000 1.099 170 V CA 0.357 62.608 62.300 -0.082 0.000 0.920 170 V CB 1.551 33.319 31.823 -0.091 0.000 1.014 170 V HN 1.161 nan 8.190 nan 0.000 0.425 171 G N 5.694 114.431 108.800 -0.105 0.000 2.720 171 G HA2 0.789 5.236 3.960 0.813 0.000 0.295 171 G HA3 0.789 5.236 3.960 0.813 0.000 0.295 171 G C -1.689 173.138 174.900 -0.122 0.000 1.437 171 G CA -0.854 44.184 45.100 -0.104 0.000 0.886 171 G HN 0.779 nan 8.290 nan 0.000 0.509 172 R N -0.594 119.845 120.500 -0.101 0.000 2.799 172 R HA 0.816 5.644 4.340 0.813 0.000 0.270 172 R C -1.192 175.072 176.300 -0.060 0.000 1.010 172 R CA -1.017 55.043 56.100 -0.066 0.000 0.916 172 R CB 2.583 32.875 30.300 -0.013 0.000 1.228 172 R HN 0.882 nan 8.270 nan 0.000 0.469 173 A N 2.372 125.151 122.820 -0.068 0.000 2.375 173 A HA 0.588 5.396 4.320 0.813 0.000 0.295 173 A C -1.176 176.407 177.584 -0.001 0.000 1.066 173 A CA -0.695 51.308 52.037 -0.057 0.000 0.722 173 A CB 1.138 20.060 19.000 -0.129 0.000 1.206 173 A HN 0.388 nan 8.150 nan 0.000 0.435 174 L N 2.074 123.339 121.223 0.071 0.000 2.346 174 L HA 0.515 5.343 4.340 0.813 0.000 0.274 174 L C -0.246 176.741 176.870 0.195 0.000 1.007 174 L CA -0.523 54.378 54.840 0.102 0.000 0.818 174 L CB 1.521 43.583 42.059 0.005 0.000 1.284 174 L HN 0.818 nan 8.230 nan 0.000 0.424 175 F N 1.025 121.025 119.950 0.083 0.000 2.563 175 F HA -0.038 4.556 4.527 0.112 0.000 0.363 175 F C 1.108 176.891 175.800 -0.028 0.000 1.123 175 F CA 0.284 58.212 58.000 -0.120 0.000 1.307 175 F CB 0.429 39.117 39.000 -0.520 0.000 1.115 175 F HN 0.381 nan 8.300 nan 0.000 0.592 176 Y N 4.308 124.072 120.300 -0.892 0.000 2.181 176 Y HA 0.034 5.032 4.550 0.746 0.000 0.288 176 Y C 1.295 176.942 175.900 -0.423 0.000 1.146 176 Y CA 1.365 59.129 58.100 -0.560 0.000 1.164 176 Y CB -0.528 37.606 38.460 -0.543 0.000 0.982 176 Y HN 0.590 nan 8.280 nan 0.000 0.515 177 A N 1.209 123.798 122.820 -0.384 0.000 2.388 177 A HA 0.341 5.149 4.320 0.813 0.000 0.257 177 A C -2.431 175.242 177.584 0.149 0.000 1.095 177 A CA -1.398 50.653 52.037 0.023 0.000 0.791 177 A CB -0.447 18.706 19.000 0.255 0.000 1.029 177 A HN 0.173 nan 8.150 nan 0.000 0.489 178 P HA 0.288 nan 4.420 nan 0.000 0.269 178 P C -0.849 176.745 177.300 0.490 0.000 1.215 178 P CA -0.068 63.178 63.100 0.244 0.000 0.780 178 P CB 0.682 32.444 31.700 0.103 0.000 0.898 179 V N 2.231 122.432 119.914 0.477 0.000 2.487 179 V HA 0.196 4.803 4.120 0.813 0.000 0.298 179 V C -0.028 176.136 176.094 0.118 0.000 1.028 179 V CA -0.500 62.019 62.300 0.363 0.000 0.860 179 V CB 1.183 33.161 31.823 0.258 0.000 0.991 179 V HN 0.579 nan 8.190 nan 0.000 0.427 180 H N 3.852 122.669 119.070 -0.422 0.000 2.969 180 H HA 0.254 5.293 4.556 0.805 0.000 0.269 180 H C 0.763 175.828 175.328 -0.439 0.000 1.223 180 H CA -0.449 54.931 56.048 -1.114 0.000 1.400 180 H CB 0.911 29.828 29.762 -1.407 0.000 1.500 180 H HN 0.669 nan 8.280 nan 0.000 0.486 181 I N 6.077 126.585 120.570 -0.103 0.000 2.703 181 I HA 0.005 4.663 4.170 0.813 0.000 0.259 181 I C -0.026 176.217 176.117 0.211 0.000 1.151 181 I CA 0.346 61.705 61.300 0.098 0.000 1.470 181 I CB 0.162 38.239 38.000 0.128 0.000 1.112 181 I HN 0.551 nan 8.210 nan 0.000 0.437 182 W N -0.177 121.102 121.300 -0.035 0.000 3.075 182 W HA 0.644 5.793 4.660 0.816 0.000 0.334 182 W C -1.176 175.248 176.519 -0.158 0.000 1.243 182 W CA -0.724 56.591 57.345 -0.049 0.000 1.170 182 W CB 0.803 30.293 29.460 0.051 0.000 1.452 182 W HN -0.251 nan 8.180 nan 0.000 0.572 183 E N 0.717 120.925 120.200 0.014 0.000 2.335 183 E HA 0.171 5.008 4.350 0.813 0.000 0.280 183 E C 0.806 177.541 176.600 0.226 0.000 0.918 183 E CA 0.041 56.322 56.400 -0.198 0.000 0.765 183 E CB 2.729 32.219 29.700 -0.349 0.000 1.218 183 E HN 0.497 nan 8.360 nan 0.000 0.425 184 S N 1.443 117.285 115.700 0.237 0.000 2.400 184 S HA -0.200 4.758 4.470 0.813 0.000 0.232 184 S C 1.586 176.304 174.600 0.198 0.000 1.025 184 S CA 1.800 60.223 58.200 0.372 0.000 0.993 184 S CB -0.165 63.210 63.200 0.291 0.000 0.808 184 S HN 0.384 nan 8.310 nan 0.000 0.478 185 S N 0.992 116.759 115.700 0.112 0.000 2.577 185 S HA 0.581 5.538 4.470 0.813 0.000 0.219 185 S C 0.520 175.149 174.600 0.048 0.000 0.962 185 S CA -0.135 58.106 58.200 0.068 0.000 0.921 185 S CB -0.355 62.873 63.200 0.046 0.000 0.789 185 S HN 0.738 nan 8.310 nan 0.000 0.497 186 A N 1.094 123.951 122.820 0.061 0.000 2.354 186 A HA 0.575 5.382 4.320 0.813 0.000 0.281 186 A C 1.175 178.789 177.584 0.050 0.000 1.174 186 A CA -0.492 51.568 52.037 0.038 0.000 0.828 186 A CB 0.438 19.459 19.000 0.036 0.000 1.099 186 A HN 0.316 nan 8.150 nan 0.000 0.516 187 V N 3.120 123.049 119.914 0.024 0.000 2.453 187 V HA -0.068 4.540 4.120 0.813 0.000 0.247 187 V C 0.674 176.773 176.094 0.008 0.000 1.048 187 V CA 1.453 63.762 62.300 0.014 0.000 1.049 187 V CB -0.274 31.550 31.823 0.001 0.000 0.672 187 V HN 0.602 nan 8.190 nan 0.000 0.457 188 V N -0.460 119.458 119.914 0.008 0.000 2.531 188 V HA 0.786 5.394 4.120 0.813 0.000 0.301 188 V C -0.139 175.979 176.094 0.040 0.000 1.034 188 V CA -0.120 62.181 62.300 0.002 0.000 0.865 188 V CB 1.443 33.250 31.823 -0.026 0.000 0.995 188 V HN 0.175 nan 8.190 nan 0.000 0.424 189 A N 3.043 125.919 122.820 0.093 0.000 3.248 189 A HA 0.663 5.471 4.320 0.813 0.000 0.315 189 A C 0.370 178.129 177.584 0.292 0.000 0.974 189 A CA -0.194 51.959 52.037 0.192 0.000 0.939 189 A CB 0.187 19.358 19.000 0.286 0.000 1.061 189 A HN 0.909 nan 8.150 nan 0.000 0.481 190 S N 0.256 116.046 115.700 0.150 0.000 2.646 190 S HA 0.919 5.877 4.470 0.813 0.000 0.276 190 S C -0.329 174.391 174.600 0.199 0.000 1.222 190 S CA -0.511 57.738 58.200 0.082 0.000 1.014 190 S CB 1.088 64.229 63.200 -0.098 0.000 0.991 190 S HN 1.249 nan 8.310 nan 0.000 0.533 191 F N -1.449 118.562 119.950 0.102 0.000 2.668 191 F HA 0.826 5.845 4.527 0.821 0.000 0.309 191 F C -1.829 173.925 175.800 -0.076 0.000 1.117 191 F CA -1.202 56.751 58.000 -0.079 0.000 0.951 191 F CB 0.809 39.822 39.000 0.022 0.000 1.323 191 F HN 0.636 nan 8.300 nan 0.000 0.451 192 D N 0.623 121.000 120.400 -0.039 0.000 2.581 192 D HA 0.767 5.894 4.640 0.813 0.000 0.232 192 D C -1.459 174.813 176.300 -0.046 0.000 1.143 192 D CA -0.876 53.115 54.000 -0.015 0.000 0.881 192 D CB 2.054 42.805 40.800 -0.081 0.000 1.500 192 D HN 0.947 nan 8.370 nan 0.000 0.458 193 A N 0.256 123.070 122.820 -0.011 0.000 2.475 193 A HA 0.847 5.654 4.320 0.813 0.000 0.301 193 A C -0.720 176.884 177.584 0.033 0.000 1.059 193 A CA -0.661 51.348 52.037 -0.047 0.000 0.710 193 A CB 1.966 20.629 19.000 -0.562 0.000 1.288 193 A HN 0.769 nan 8.150 nan 0.000 0.408 194 T N 0.035 114.690 114.554 0.169 0.000 2.909 194 T HA 0.826 5.663 4.350 0.813 0.000 0.299 194 T C -0.959 173.985 174.700 0.408 0.000 1.073 194 T CA -0.524 61.642 62.100 0.110 0.000 0.999 194 T CB 0.912 69.765 68.868 -0.025 0.000 1.098 194 T HN 1.599 nan 8.240 nan 0.000 0.477 195 F N -0.008 120.047 119.950 0.174 0.000 2.631 195 F HA 0.800 5.813 4.527 0.811 0.000 0.308 195 F C -0.507 175.426 175.800 0.221 0.000 1.097 195 F CA -0.949 57.228 58.000 0.294 0.000 0.952 195 F CB 1.381 40.543 39.000 0.270 0.000 1.307 195 F HN 0.753 nan 8.300 nan 0.000 0.450 196 T N 0.350 115.155 114.554 0.418 0.000 2.912 196 T HA 0.861 5.698 4.350 0.813 0.000 0.288 196 T C -1.071 173.876 174.700 0.412 0.000 1.030 196 T CA -0.642 61.571 62.100 0.188 0.000 1.020 196 T CB 1.891 70.797 68.868 0.063 0.000 1.056 196 T HN 1.103 nan 8.240 nan 0.000 0.480 197 F N -0.078 119.995 119.950 0.204 0.000 2.654 197 F HA 0.772 5.785 4.527 0.810 0.000 0.308 197 F C -2.028 173.897 175.800 0.208 0.000 1.108 197 F CA -1.707 56.439 58.000 0.243 0.000 0.957 197 F CB 1.630 40.835 39.000 0.341 0.000 1.309 197 F HN 0.697 nan 8.300 nan 0.000 0.446 198 L N 3.809 125.244 121.223 0.353 0.000 2.415 198 L HA 0.590 5.418 4.340 0.813 0.000 0.268 198 L C -1.506 175.571 176.870 0.345 0.000 0.984 198 L CA -0.529 54.469 54.840 0.264 0.000 0.853 198 L CB 1.233 43.391 42.059 0.164 0.000 1.215 198 L HN 0.719 nan 8.230 nan 0.000 0.419 199 I N 4.873 125.708 120.570 0.442 0.000 2.312 199 I HA 0.348 5.006 4.170 0.813 0.000 0.290 199 I C -0.287 175.959 176.117 0.215 0.000 1.008 199 I CA -0.256 61.251 61.300 0.346 0.000 1.226 199 I CB 1.412 39.668 38.000 0.426 0.000 1.371 199 I HN 0.462 nan 8.210 nan 0.000 0.468 200 K N 4.203 124.692 120.400 0.149 0.000 2.378 200 K HA 0.608 5.416 4.320 0.813 0.000 0.252 200 K C -1.186 175.463 176.600 0.081 0.000 0.931 200 K CA -0.441 55.904 56.287 0.096 0.000 0.794 200 K CB 1.929 34.476 32.500 0.079 0.000 1.181 200 K HN 0.470 nan 8.250 nan 0.000 0.425 201 S N 3.557 119.293 115.700 0.060 0.000 2.571 201 S HA 0.418 5.376 4.470 0.813 0.000 0.284 201 S C -2.017 172.608 174.600 0.042 0.000 1.128 201 S CA -1.525 56.711 58.200 0.061 0.000 0.970 201 S CB 1.350 64.595 63.200 0.077 0.000 1.039 201 S HN 0.623 nan 8.310 nan 0.000 0.485 202 P HA 0.090 nan 4.420 nan 0.000 0.221 202 P C -0.090 177.241 177.300 0.051 0.000 1.155 202 P CA 0.267 63.389 63.100 0.037 0.000 0.812 202 P CB -0.324 31.397 31.700 0.034 0.000 0.801 203 D N 0.225 120.673 120.400 0.080 0.000 2.677 203 D HA -0.107 5.021 4.640 0.813 0.000 0.212 203 D C 1.487 177.866 176.300 0.131 0.000 1.218 203 D CA 0.714 54.795 54.000 0.135 0.000 0.855 203 D CB 0.295 41.222 40.800 0.212 0.000 1.222 203 D HN -0.028 nan 8.370 nan 0.000 0.540 204 S N -0.038 115.784 115.700 0.203 0.000 2.419 204 S HA -0.138 4.820 4.470 0.813 0.000 0.235 204 S C 0.603 175.266 174.600 0.106 0.000 1.019 204 S CA 1.183 59.487 58.200 0.173 0.000 0.982 204 S CB -0.167 63.208 63.200 0.292 0.000 0.789 204 S HN 0.597 nan 8.310 nan 0.000 0.490 205 H N -0.474 118.593 119.070 -0.005 0.000 3.123 205 H HA 0.276 5.320 4.556 0.812 0.000 0.346 205 H C -3.031 172.321 175.328 0.040 0.000 1.138 205 H CA -1.706 54.293 56.048 -0.083 0.000 1.273 205 H CB 1.664 31.252 29.762 -0.290 0.000 1.926 205 H HN -0.135 nan 8.280 nan 0.000 0.524 206 P HA 0.332 nan 4.420 nan 0.000 0.269 206 P C -1.282 176.242 177.300 0.373 0.000 1.209 206 P CA -0.052 63.201 63.100 0.256 0.000 0.776 206 P CB 1.293 33.081 31.700 0.146 0.000 0.876 207 A N 1.781 124.732 122.820 0.219 0.000 2.612 207 A HA 0.424 5.232 4.320 0.813 0.000 0.293 207 A C -0.103 177.536 177.584 0.091 0.000 1.075 207 A CA -0.439 51.684 52.037 0.144 0.000 0.680 207 A CB 0.941 19.886 19.000 -0.092 0.000 1.279 207 A HN 0.459 nan 8.150 nan 0.000 0.411 208 D N -0.273 120.171 120.400 0.073 0.000 2.479 208 D HA 0.409 5.536 4.640 0.813 0.000 0.221 208 D C 0.729 177.102 176.300 0.121 0.000 1.104 208 D CA 1.503 55.562 54.000 0.098 0.000 0.849 208 D CB 1.423 42.249 40.800 0.043 0.000 1.072 208 D HN 1.293 nan 8.370 nan 0.000 0.502 209 G N 0.575 109.432 108.800 0.095 0.000 2.369 209 G HA2 0.158 4.606 3.960 0.813 0.000 0.295 209 G HA3 0.158 4.606 3.960 0.813 0.000 0.295 209 G C -1.754 173.158 174.900 0.021 0.000 1.298 209 G CA -0.889 44.269 45.100 0.096 0.000 0.940 209 G HN 0.019 nan 8.290 nan 0.000 0.536 210 I N 0.404 120.961 120.570 -0.021 0.000 2.647 210 I HA 0.701 5.359 4.170 0.813 0.000 0.295 210 I C 0.290 176.359 176.117 -0.080 0.000 1.078 210 I CA -0.996 60.244 61.300 -0.101 0.000 1.048 210 I CB 2.149 40.056 38.000 -0.156 0.000 1.239 210 I HN 1.025 nan 8.210 nan 0.000 0.421 211 A N 4.930 127.687 122.820 -0.105 0.000 2.386 211 A HA 0.700 5.508 4.320 0.813 0.000 0.311 211 A C -1.257 176.311 177.584 -0.027 0.000 1.068 211 A CA -0.430 51.608 52.037 0.001 0.000 0.743 211 A CB 1.329 20.338 19.000 0.016 0.000 1.258 211 A HN 0.573 nan 8.150 nan 0.000 0.429 212 F N 3.225 123.178 119.950 0.006 0.000 2.396 212 F HA 0.683 5.690 4.527 0.798 0.000 0.343 212 F C -0.675 175.225 175.800 0.167 0.000 1.104 212 F CA -1.044 56.957 58.000 0.002 0.000 1.161 212 F CB 0.487 39.648 39.000 0.268 0.000 1.146 212 F HN 0.561 nan 8.300 nan 0.000 0.522 213 F N 5.017 124.384 119.950 -0.973 0.000 2.643 213 F HA 0.809 5.832 4.527 0.828 0.000 0.314 213 F C -1.963 173.345 175.800 -0.820 0.000 1.096 213 F CA -1.754 55.824 58.000 -0.703 0.000 0.953 213 F CB 1.153 39.907 39.000 -0.411 0.000 1.345 213 F HN 0.276 nan 8.300 nan 0.000 0.468 214 I N 2.443 122.787 120.570 -0.376 0.000 2.499 214 I HA 0.583 5.241 4.170 0.813 0.000 0.288 214 I C -0.840 175.255 176.117 -0.038 0.000 1.048 214 I CA -0.534 60.562 61.300 -0.340 0.000 1.062 214 I CB 2.226 40.061 38.000 -0.275 0.000 1.238 214 I HN 0.897 nan 8.210 nan 0.000 0.426 215 S N 4.249 119.939 115.700 -0.016 0.000 2.661 215 S HA 0.521 5.479 4.470 0.813 0.000 0.285 215 S C -0.765 173.868 174.600 0.055 0.000 1.138 215 S CA -1.129 57.121 58.200 0.084 0.000 0.855 215 S CB 1.619 64.944 63.200 0.209 0.000 1.136 215 S HN 0.645 nan 8.310 nan 0.000 0.484 216 N N 0.541 119.277 118.700 0.060 0.000 2.305 216 N HA 0.003 5.230 4.740 0.813 0.000 0.232 216 N C 0.943 176.476 175.510 0.039 0.000 1.274 216 N CA -0.271 52.815 53.050 0.060 0.000 0.870 216 N CB 0.286 38.803 38.487 0.049 0.000 1.105 216 N HN 0.692 nan 8.380 nan 0.000 0.436 217 I N -0.139 120.453 120.570 0.036 0.000 2.335 217 I HA -0.279 4.379 4.170 0.813 0.000 0.251 217 I C 1.299 177.395 176.117 -0.035 0.000 1.129 217 I CA 1.478 62.779 61.300 0.001 0.000 1.402 217 I CB -0.272 37.721 38.000 -0.011 0.000 1.069 217 I HN 0.618 nan 8.210 nan 0.000 0.424 218 D N -0.395 119.987 120.400 -0.030 0.000 2.325 218 D HA -0.014 5.113 4.640 0.813 0.000 0.225 218 D C 0.834 177.113 176.300 -0.035 0.000 1.096 218 D CA 0.015 53.988 54.000 -0.046 0.000 0.844 218 D CB -0.256 40.517 40.800 -0.045 0.000 0.925 218 D HN 0.026 nan 8.370 nan 0.000 0.513 219 S N 0.648 116.339 115.700 -0.016 0.000 2.563 219 S HA 0.201 5.159 4.470 0.813 0.000 0.294 219 S C 0.245 174.823 174.600 -0.036 0.000 1.279 219 S CA -0.278 57.912 58.200 -0.017 0.000 1.069 219 S CB 0.094 63.315 63.200 0.035 0.000 0.828 219 S HN 0.427 nan 8.310 nan 0.000 0.497 220 S N 4.728 120.388 115.700 -0.068 0.000 2.634 220 S HA 0.595 5.552 4.470 0.813 0.000 0.296 220 S C -0.264 174.260 174.600 -0.126 0.000 1.104 220 S CA -1.086 57.065 58.200 -0.081 0.000 0.920 220 S CB 0.676 63.835 63.200 -0.067 0.000 1.111 220 S HN 0.685 nan 8.310 nan 0.000 0.493 221 I N 2.413 122.905 120.570 -0.131 0.000 2.662 221 I HA 0.152 4.810 4.170 0.813 0.000 0.285 221 I C -2.171 173.869 176.117 -0.127 0.000 1.161 221 I CA -1.355 59.848 61.300 -0.162 0.000 1.415 221 I CB -0.107 37.809 38.000 -0.139 0.000 1.385 221 I HN 0.429 nan 8.210 nan 0.000 0.552 222 P HA 0.009 nan 4.420 nan 0.000 0.268 222 P C -0.223 177.034 177.300 -0.071 0.000 1.205 222 P CA -0.114 62.931 63.100 -0.092 0.000 0.771 222 P CB 0.605 32.253 31.700 -0.087 0.000 0.858 223 S N 2.126 117.796 115.700 -0.051 0.000 2.546 223 S HA 0.319 5.277 4.470 0.813 0.000 0.290 223 S C 1.271 175.851 174.600 -0.034 0.000 1.290 223 S CA 1.152 59.327 58.200 -0.041 0.000 1.069 223 S CB -1.057 62.124 63.200 -0.032 0.000 0.846 223 S HN 0.887 nan 8.310 nan 0.000 0.495 224 G N 2.759 111.537 108.800 -0.035 0.000 2.182 224 G HA2 -0.226 4.222 3.960 0.813 0.000 0.248 224 G HA3 -0.226 4.222 3.960 0.813 0.000 0.248 224 G C 0.322 175.207 174.900 -0.024 0.000 1.042 224 G CA 0.455 45.539 45.100 -0.027 0.000 0.775 224 G HN 1.426 nan 8.290 nan 0.000 0.501 225 S N -1.213 114.463 115.700 -0.039 0.000 2.749 225 S HA 0.469 5.427 4.470 0.813 0.000 0.246 225 S C 1.006 175.573 174.600 -0.054 0.000 1.023 225 S CA 0.895 59.071 58.200 -0.042 0.000 1.012 225 S CB 0.341 63.498 63.200 -0.071 0.000 0.942 225 S HN 1.594 nan 8.310 nan 0.000 0.531 226 T N -0.934 113.589 114.554 -0.050 0.000 2.701 226 T HA 0.585 5.423 4.350 0.813 0.000 0.303 226 T C 1.352 176.030 174.700 -0.037 0.000 1.030 226 T CA 0.367 62.436 62.100 -0.051 0.000 1.010 226 T CB -0.053 68.784 68.868 -0.053 0.000 1.007 226 T HN 1.488 nan 8.240 nan 0.000 0.532 227 G N 1.755 110.532 108.800 -0.039 0.000 2.556 227 G HA2 -0.369 4.079 3.960 0.813 0.000 0.283 227 G HA3 -0.369 4.079 3.960 0.813 0.000 0.283 227 G C 0.789 175.691 174.900 0.003 0.000 1.177 227 G CA 0.746 45.827 45.100 -0.032 0.000 0.978 227 G HN 1.260 nan 8.290 nan 0.000 0.554 228 R N 0.865 121.382 120.500 0.029 0.000 2.328 228 R HA 0.221 5.049 4.340 0.813 0.000 0.207 228 R C 2.103 178.452 176.300 0.080 0.000 1.056 228 R CA 1.531 57.677 56.100 0.076 0.000 1.016 228 R CB -0.269 30.089 30.300 0.097 0.000 0.872 228 R HN 0.501 nan 8.270 nan 0.000 0.471 229 L N 0.225 121.485 121.223 0.062 0.000 2.554 229 L HA 0.247 5.075 4.340 0.813 0.000 0.225 229 L C 0.723 177.653 176.870 0.099 0.000 1.104 229 L CA 0.270 55.172 54.840 0.104 0.000 0.866 229 L CB 0.341 42.448 42.059 0.080 0.000 1.047 229 L HN 0.165 nan 8.230 nan 0.000 0.468 230 L N -0.472 120.742 121.223 -0.015 0.000 2.508 230 L HA 0.283 5.111 4.340 0.813 0.000 0.276 230 L C 0.676 177.458 176.870 -0.147 0.000 1.456 230 L CA -0.154 54.664 54.840 -0.036 0.000 0.693 230 L CB 1.100 43.154 42.059 -0.009 0.000 0.965 230 L HN 0.141 nan 8.230 nan 0.000 0.517 231 G N -0.095 108.610 108.800 -0.159 0.000 2.189 231 G HA2 -0.316 4.132 3.960 0.813 0.000 0.267 231 G HA3 -0.316 4.132 3.960 0.813 0.000 0.267 231 G C 0.557 175.215 174.900 -0.404 0.000 0.975 231 G CA 0.710 45.662 45.100 -0.247 0.000 0.644 231 G HN 0.315 nan 8.290 nan 0.000 0.537 232 L N -1.621 119.343 121.223 -0.432 0.000 2.362 232 L HA 0.571 5.399 4.340 0.813 0.000 0.204 232 L C 0.799 177.166 176.870 -0.839 0.000 1.060 232 L CA 0.779 55.140 54.840 -0.798 0.000 0.827 232 L CB -0.456 41.011 42.059 -0.986 0.000 1.027 232 L HN 0.197 nan 8.230 nan 0.000 0.474 233 F N -0.127 119.739 119.950 -0.139 0.000 2.563 233 F HA 0.431 5.448 4.527 0.817 0.000 0.316 233 F C -1.482 174.273 175.800 -0.075 0.000 1.076 233 F CA -1.807 56.138 58.000 -0.092 0.000 0.921 233 F CB 1.166 40.126 39.000 -0.066 0.000 1.209 233 F HN -0.224 nan 8.300 nan 0.000 0.462 234 P HA 0.023 nan 4.420 nan 0.000 0.231 234 P C -0.759 176.573 177.300 0.053 0.000 1.168 234 P CA 1.034 64.165 63.100 0.051 0.000 0.779 234 P CB 0.336 32.058 31.700 0.036 0.000 0.844 235 D N -2.270 118.177 120.400 0.078 0.000 2.692 235 D HA 0.426 5.554 4.640 0.813 0.000 0.303 235 D C -0.472 175.834 176.300 0.010 0.000 1.278 235 D CA -0.937 53.083 54.000 0.033 0.000 0.852 235 D CB -0.041 40.768 40.800 0.014 0.000 1.375 235 D HN -0.179 nan 8.370 nan 0.000 0.453 236 A N -0.162 122.643 122.820 -0.025 0.000 2.460 236 A HA 0.240 5.048 4.320 0.813 0.000 0.258 236 A C 0.235 177.757 177.584 -0.103 0.000 1.300 236 A CA -0.394 51.603 52.037 -0.066 0.000 0.913 236 A CB -0.880 18.098 19.000 -0.036 0.000 1.031 236 A HN 0.393 nan 8.150 nan 0.000 0.512 237 N N 0.000 118.642 118.700 -0.097 0.000 1.763 237 N HA 0.000 5.228 4.740 0.813 0.000 0.220 237 N CA 0.000 52.994 53.050 -0.094 0.000 0.885 237 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667