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 1val_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 D N 1.834 122.212 120.400 -0.038 0.000 2.449 2 D HA 0.352 4.992 4.640 -0.000 0.000 0.236 2 D C -0.289 175.989 176.300 -0.037 0.000 1.149 2 D CA 0.964 54.932 54.000 -0.054 0.000 0.878 2 D CB 0.440 41.171 40.800 -0.114 0.000 1.198 2 D HN 0.366 nan 8.370 nan 0.000 0.446 3 T N 2.684 117.228 114.554 -0.016 0.000 2.733 3 T HA 0.468 4.817 4.350 -0.000 0.000 0.294 3 T C 0.478 175.170 174.700 -0.013 0.000 0.956 3 T CA -0.336 61.773 62.100 0.014 0.000 0.987 3 T CB 0.338 69.234 68.868 0.045 0.000 0.920 3 T HN 0.163 nan 8.240 nan 0.000 0.470 4 I N 3.007 123.563 120.570 -0.023 0.000 2.608 4 I HA 0.577 4.747 4.170 -0.000 0.000 0.295 4 I C -0.794 175.339 176.117 0.028 0.000 1.049 4 I CA -1.109 60.147 61.300 -0.075 0.000 1.063 4 I CB 2.322 40.111 38.000 -0.351 0.000 1.248 4 I HN 0.252 nan 8.210 nan 0.000 0.424 5 V N 4.650 124.581 119.914 0.029 0.000 2.577 5 V HA 0.860 4.980 4.120 -0.000 0.000 0.303 5 V C -0.498 175.643 176.094 0.078 0.000 1.042 5 V CA -0.370 61.980 62.300 0.082 0.000 0.872 5 V CB 1.647 33.512 31.823 0.069 0.000 0.998 5 V HN 0.843 nan 8.190 nan 0.000 0.423 6 A N 3.988 126.888 122.820 0.135 0.000 2.594 6 A HA 0.874 5.194 4.320 -0.000 0.000 0.295 6 A C -1.505 176.190 177.584 0.185 0.000 1.071 6 A CA -0.555 51.569 52.037 0.144 0.000 0.685 6 A CB 2.151 21.214 19.000 0.105 0.000 1.285 6 A HN 0.613 nan 8.150 nan 0.000 0.405 7 V N 2.287 122.340 119.914 0.231 0.000 2.347 7 V HA 0.404 4.524 4.120 -0.000 0.000 0.280 7 V C -0.182 175.988 176.094 0.125 0.000 1.021 7 V CA -0.245 62.174 62.300 0.197 0.000 0.847 7 V CB 1.113 33.100 31.823 0.274 0.000 0.990 7 V HN 0.948 nan 8.190 nan 0.000 0.444 8 E N 5.465 125.695 120.200 0.050 0.000 2.133 8 E HA 0.545 4.895 4.350 -0.000 0.000 0.274 8 E C -1.193 175.318 176.600 -0.149 0.000 0.930 8 E CA -0.918 55.474 56.400 -0.015 0.000 0.770 8 E CB 1.625 31.336 29.700 0.018 0.000 1.104 8 E HN 0.345 nan 8.360 nan 0.000 0.403 9 L N 3.632 124.724 121.223 -0.218 0.000 2.389 9 L HA 0.200 4.540 4.340 -0.000 0.000 0.265 9 L C -0.406 176.395 176.870 -0.115 0.000 1.167 9 L CA -0.052 54.508 54.840 -0.466 0.000 1.045 9 L CB 0.049 41.687 42.059 -0.702 0.000 1.351 9 L HN 0.628 nan 8.230 nan 0.000 0.419 10 D N 0.493 120.822 120.400 -0.117 0.000 2.336 10 D HA 0.113 4.753 4.640 -0.000 0.000 0.249 10 D C 1.315 177.718 176.300 0.173 0.000 1.213 10 D CA 0.164 54.124 54.000 -0.067 0.000 0.870 10 D CB 1.249 41.771 40.800 -0.464 0.000 1.076 10 D HN 0.585 nan 8.370 nan 0.000 0.483 11 T N 1.308 116.008 114.554 0.242 0.000 3.010 11 T HA -0.024 4.326 4.350 -0.000 0.000 0.252 11 T C 0.849 175.656 174.700 0.179 0.000 1.047 11 T CA 0.242 62.467 62.100 0.208 0.000 1.140 11 T CB -0.230 68.749 68.868 0.184 0.000 0.885 11 T HN 0.337 nan 8.240 nan 0.000 0.464 12 Y N 3.656 124.026 120.300 0.117 0.000 2.328 12 Y HA 0.521 5.071 4.550 -0.000 0.000 0.337 12 Y C -2.982 173.003 175.900 0.142 0.000 1.008 12 Y CA -3.156 55.019 58.100 0.126 0.000 1.129 12 Y CB 1.649 40.204 38.460 0.158 0.000 1.185 12 Y HN 0.009 nan 8.280 nan 0.000 0.476 13 P HA 0.228 nan 4.420 nan 0.000 0.287 13 P C -1.503 175.792 177.300 -0.008 0.000 1.307 13 P CA -0.192 62.845 63.100 -0.106 0.000 0.777 13 P CB 0.455 32.026 31.700 -0.216 0.000 0.883 14 N N 1.115 119.916 118.700 0.167 0.000 3.091 14 N HA 0.064 4.804 4.740 -0.000 0.000 0.255 14 N C 1.241 176.789 175.510 0.063 0.000 1.204 14 N CA -0.254 52.910 53.050 0.191 0.000 0.990 14 N CB 0.064 38.669 38.487 0.197 0.000 1.260 14 N HN 0.332 nan 8.380 nan 0.000 0.502 15 T N -2.515 112.048 114.554 0.015 0.000 2.737 15 T HA -0.240 4.110 4.350 -0.000 0.000 0.269 15 T C 1.433 176.123 174.700 -0.016 0.000 1.040 15 T CA 1.193 63.272 62.100 -0.035 0.000 1.142 15 T CB -0.133 68.709 68.868 -0.044 0.000 0.861 15 T HN 0.142 nan 8.240 nan 0.000 0.456 16 D N 1.880 122.288 120.400 0.014 0.000 2.228 16 D HA -0.065 4.575 4.640 -0.000 0.000 0.203 16 D C 1.518 177.816 176.300 -0.003 0.000 0.988 16 D CA 1.039 55.044 54.000 0.009 0.000 0.864 16 D CB -0.276 40.539 40.800 0.025 0.000 0.928 16 D HN 0.827 nan 8.370 nan 0.000 0.469 17 I N -5.389 115.180 120.570 -0.002 0.000 3.856 17 I HA 0.469 4.639 4.170 -0.000 0.000 0.330 17 I C 1.094 177.191 176.117 -0.035 0.000 1.546 17 I CA 0.115 61.403 61.300 -0.019 0.000 1.132 17 I CB 0.565 38.556 38.000 -0.015 0.000 1.157 17 I HN -0.009 nan 8.210 nan 0.000 0.440 18 G N 0.798 109.572 108.800 -0.044 0.000 2.213 18 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 18 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 18 G C -0.192 174.647 174.900 -0.102 0.000 0.991 18 G CA 0.041 45.100 45.100 -0.067 0.000 0.629 18 G HN 0.479 nan 8.290 nan 0.000 0.517 19 D N 2.614 122.967 120.400 -0.078 0.000 2.493 19 D HA 0.403 5.043 4.640 -0.000 0.000 0.240 19 D C -1.651 174.448 176.300 -0.336 0.000 1.142 19 D CA -0.530 53.386 54.000 -0.140 0.000 0.872 19 D CB 0.824 41.638 40.800 0.024 0.000 1.173 19 D HN 0.172 nan 8.370 nan 0.000 0.467 20 P HA -0.025 nan 4.420 nan 0.000 0.269 20 P C 0.424 177.237 177.300 -0.813 0.000 1.217 20 P CA -0.034 62.575 63.100 -0.817 0.000 0.783 20 P CB 0.420 31.401 31.700 -1.198 0.000 0.898 21 S N -0.266 114.973 115.700 -0.767 0.000 2.805 21 S HA 0.021 4.490 4.470 -0.000 0.000 0.230 21 S C -0.008 174.418 174.600 -0.290 0.000 0.968 21 S CA 0.297 58.252 58.200 -0.408 0.000 0.976 21 S CB -1.390 61.709 63.200 -0.169 0.000 0.787 21 S HN 0.469 nan 8.310 nan 0.000 0.533 22 Y N -4.169 116.103 120.300 -0.046 0.000 2.624 22 Y HA 0.728 5.278 4.550 -0.000 0.000 0.334 22 Y C -3.572 172.431 175.900 0.172 0.000 1.155 22 Y CA -3.754 54.350 58.100 0.006 0.000 1.046 22 Y CB -0.232 38.230 38.460 0.003 0.000 1.316 22 Y HN -0.226 nan 8.280 nan 0.000 0.457 23 P HA 0.137 nan 4.420 nan 0.000 0.266 23 P C -0.617 177.081 177.300 0.663 0.000 1.193 23 P CA 1.018 64.352 63.100 0.389 0.000 0.770 23 P CB 0.271 32.027 31.700 0.093 0.000 0.836 24 H N 0.837 120.207 119.070 0.500 0.000 2.883 24 H HA 0.583 5.139 4.556 -0.000 0.000 0.277 24 H C -1.022 174.505 175.328 0.332 0.000 1.451 24 H CA -0.985 55.354 56.048 0.486 0.000 1.157 24 H CB 0.492 30.478 29.762 0.374 0.000 1.851 24 H HN 0.321 nan 8.280 nan 0.000 0.566 25 I N -1.118 119.562 120.570 0.184 0.000 2.582 25 I HA 0.861 5.030 4.170 -0.000 0.000 0.292 25 I C -0.549 175.625 176.117 0.095 0.000 1.066 25 I CA -0.820 60.451 61.300 -0.048 0.000 1.053 25 I CB 2.327 40.216 38.000 -0.186 0.000 1.241 25 I HN 0.840 nan 8.210 nan 0.000 0.421 26 G N 5.714 114.548 108.800 0.056 0.000 2.696 26 G HA2 0.651 4.610 3.960 -0.000 0.000 0.295 26 G HA3 0.651 4.610 3.960 -0.000 0.000 0.295 26 G C -1.330 173.601 174.900 0.051 0.000 1.398 26 G CA -0.856 44.297 45.100 0.088 0.000 0.920 26 G HN 0.649 nan 8.290 nan 0.000 0.492 27 I N 1.590 122.171 120.570 0.018 0.000 2.325 27 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 27 I C -0.837 175.264 176.117 -0.026 0.000 1.019 27 I CA -0.619 60.693 61.300 0.019 0.000 1.302 27 I CB 1.469 39.481 38.000 0.019 0.000 1.401 27 I HN 0.214 nan 8.210 nan 0.000 0.485 28 D N 7.920 128.355 120.400 0.058 0.000 2.373 28 D HA 0.294 4.934 4.640 -0.000 0.000 0.227 28 D C 0.100 176.471 176.300 0.118 0.000 1.091 28 D CA -0.196 53.852 54.000 0.081 0.000 0.840 28 D CB 1.740 42.668 40.800 0.212 0.000 1.060 28 D HN 0.223 nan 8.370 nan 0.000 0.502 29 I N 2.578 123.188 120.570 0.066 0.000 2.373 29 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 29 I C 0.974 177.162 176.117 0.118 0.000 1.124 29 I CA -0.093 61.273 61.300 0.110 0.000 1.273 29 I CB -0.583 37.498 38.000 0.136 0.000 1.578 29 I HN 0.540 nan 8.210 nan 0.000 0.572 30 K N 0.635 121.150 120.400 0.193 0.000 3.464 30 K HA -0.142 4.178 4.320 -0.000 0.000 0.286 30 K C -0.011 176.723 176.600 0.224 0.000 1.352 30 K CA 0.824 57.260 56.287 0.249 0.000 0.928 30 K CB -0.747 31.839 32.500 0.143 0.000 1.424 30 K HN 0.534 nan 8.250 nan 0.000 0.484 31 S N -1.202 114.461 115.700 -0.062 0.000 2.556 31 S HA 0.408 4.878 4.470 -0.000 0.000 0.271 31 S C 0.282 174.231 174.600 -1.084 0.000 1.135 31 S CA -0.300 57.536 58.200 -0.607 0.000 0.858 31 S CB 2.074 65.102 63.200 -0.286 0.000 1.114 31 S HN 0.238 nan 8.310 nan 0.000 0.468 32 V N 3.249 122.308 119.914 -1.424 0.000 2.809 32 V HA 0.170 4.290 4.120 -0.000 0.000 0.256 32 V C 0.968 176.860 176.094 -0.336 0.000 1.080 32 V CA 1.272 63.065 62.300 -0.844 0.000 1.102 32 V CB -0.584 30.929 31.823 -0.516 0.000 0.705 32 V HN 0.745 nan 8.190 nan 0.000 0.475 33 R N 1.684 122.001 120.500 -0.304 0.000 2.612 33 R HA 0.230 4.570 4.340 -0.000 0.000 0.273 33 R C 0.504 176.725 176.300 -0.131 0.000 1.376 33 R CA -0.041 55.962 56.100 -0.163 0.000 1.171 33 R CB 0.035 30.251 30.300 -0.141 0.000 1.151 33 R HN 0.343 nan 8.270 nan 0.000 0.560 34 S N 2.260 117.909 115.700 -0.085 0.000 2.643 34 S HA -0.089 4.381 4.470 -0.000 0.000 0.310 34 S C 1.186 175.709 174.600 -0.128 0.000 1.253 34 S CA 0.211 58.366 58.200 -0.074 0.000 1.047 34 S CB 0.484 63.684 63.200 -0.000 0.000 0.767 34 S HN 0.434 nan 8.310 nan 0.000 0.498 35 K N 1.527 121.788 120.400 -0.231 0.000 2.432 35 K HA 0.189 4.509 4.320 -0.000 0.000 0.196 35 K C 0.465 176.834 176.600 -0.386 0.000 1.038 35 K CA 0.798 56.850 56.287 -0.391 0.000 0.986 35 K CB 0.113 32.130 32.500 -0.804 0.000 0.782 35 K HN 0.567 nan 8.250 nan 0.000 0.485 36 K N -0.522 119.734 120.400 -0.239 0.000 2.636 36 K HA 0.119 4.439 4.320 -0.000 0.000 0.268 36 K C -1.645 174.955 176.600 -0.001 0.000 0.958 36 K CA -0.315 55.916 56.287 -0.093 0.000 0.875 36 K CB 0.942 33.402 32.500 -0.066 0.000 1.382 36 K HN 0.043 nan 8.250 nan 0.000 0.405 37 T N -0.417 114.174 114.554 0.060 0.000 2.865 37 T HA 0.930 5.280 4.350 -0.000 0.000 0.294 37 T C -1.053 173.745 174.700 0.163 0.000 1.119 37 T CA -0.823 61.361 62.100 0.141 0.000 1.007 37 T CB 1.929 70.903 68.868 0.177 0.000 1.225 37 T HN 0.674 nan 8.240 nan 0.000 0.515 38 A N 0.838 123.793 122.820 0.225 0.000 2.520 38 A HA 0.739 5.058 4.320 -0.000 0.000 0.298 38 A C -0.614 177.152 177.584 0.304 0.000 1.051 38 A CA -1.016 51.146 52.037 0.208 0.000 0.690 38 A CB 1.529 20.617 19.000 0.147 0.000 1.281 38 A HN 0.983 nan 8.150 nan 0.000 0.402 39 K N 0.846 121.375 120.400 0.215 0.000 2.412 39 K HA 0.207 4.526 4.320 -0.000 0.000 0.281 39 K C -1.166 175.604 176.600 0.283 0.000 1.027 39 K CA 0.119 56.502 56.287 0.160 0.000 0.989 39 K CB 0.428 32.734 32.500 -0.324 0.000 0.935 39 K HN 0.637 nan 8.250 nan 0.000 0.475 40 W N 5.375 126.761 121.300 0.143 0.000 2.362 40 W HA 0.274 4.933 4.660 -0.000 0.000 0.316 40 W C -1.028 175.564 176.519 0.122 0.000 1.024 40 W CA -1.360 56.065 57.345 0.133 0.000 1.270 40 W CB 0.381 29.926 29.460 0.142 0.000 1.273 40 W HN 0.584 nan 8.180 nan 0.000 0.424 41 N N 6.366 125.077 118.700 0.018 0.000 2.466 41 N HA 0.085 4.825 4.740 -0.000 0.000 0.263 41 N C 0.616 175.872 175.510 -0.422 0.000 1.178 41 N CA -0.112 52.836 53.050 -0.170 0.000 0.983 41 N CB 0.223 38.675 38.487 -0.059 0.000 1.331 41 N HN 0.564 nan 8.380 nan 0.000 0.500 42 M N 2.048 121.208 119.600 -0.733 0.000 2.240 42 M HA -0.022 4.457 4.480 -0.000 0.000 0.317 42 M C -0.258 175.733 176.300 -0.515 0.000 1.087 42 M CA 0.588 55.395 55.300 -0.823 0.000 1.176 42 M CB 0.610 32.719 32.600 -0.818 0.000 1.439 42 M HN 0.441 nan 8.290 nan 0.000 0.452 43 Q N 2.761 122.215 119.800 -0.577 0.000 3.075 43 Q HA 0.259 4.599 4.340 -0.000 0.000 0.318 43 Q C -1.100 174.718 176.000 -0.303 0.000 0.907 43 Q CA -0.138 55.287 55.803 -0.631 0.000 0.882 43 Q CB 0.223 28.185 28.738 -1.293 0.000 1.386 43 Q HN 0.731 nan 8.270 nan 0.000 0.408 44 N N 0.776 119.376 118.700 -0.167 0.000 1.923 44 N HA -0.052 4.688 4.740 -0.000 0.000 0.305 44 N C 1.027 176.527 175.510 -0.017 0.000 1.339 44 N CA 2.057 55.076 53.050 -0.052 0.000 0.825 44 N CB 0.056 38.511 38.487 -0.054 0.000 1.095 44 N HN 0.716 nan 8.380 nan 0.000 0.498 45 G N 2.091 110.924 108.800 0.056 0.000 2.175 45 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 45 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 45 G C -0.334 174.613 174.900 0.079 0.000 0.982 45 G CA 0.032 45.170 45.100 0.065 0.000 0.641 45 G HN 0.575 nan 8.290 nan 0.000 0.527 46 K N 0.842 121.299 120.400 0.096 0.000 2.185 46 K HA 0.591 4.911 4.320 -0.000 0.000 0.269 46 K C 0.380 177.159 176.600 0.298 0.000 0.987 46 K CA -0.720 55.651 56.287 0.140 0.000 0.865 46 K CB 2.255 34.758 32.500 0.004 0.000 1.090 46 K HN 0.088 nan 8.250 nan 0.000 0.450 47 V N 2.801 122.806 119.914 0.152 0.000 2.446 47 V HA 0.167 4.286 4.120 -0.000 0.000 0.276 47 V C 0.985 176.984 176.094 -0.158 0.000 1.030 47 V CA 0.112 62.414 62.300 0.003 0.000 1.033 47 V CB 0.540 32.356 31.823 -0.012 0.000 0.993 47 V HN 0.858 nan 8.190 nan 0.000 0.477 48 G N 3.720 112.108 108.800 -0.688 0.000 2.597 48 G HA2 0.681 4.640 3.960 -0.000 0.000 0.317 48 G HA3 0.681 4.640 3.960 -0.000 0.000 0.317 48 G C -0.667 173.480 174.900 -1.254 0.000 1.230 48 G CA -0.471 43.930 45.100 -1.165 0.000 0.996 48 G HN 0.558 nan 8.290 nan 0.000 0.490 49 T N -0.080 113.960 114.554 -0.858 0.000 2.861 49 T HA 0.660 5.010 4.350 -0.000 0.000 0.287 49 T C -0.198 174.153 174.700 -0.582 0.000 1.003 49 T CA -0.099 61.597 62.100 -0.672 0.000 0.977 49 T CB 1.656 70.209 68.868 -0.525 0.000 0.996 49 T HN 0.897 nan 8.240 nan 0.000 0.448 50 A N 2.754 125.163 122.820 -0.685 0.000 2.330 50 A HA 0.728 5.048 4.320 -0.000 0.000 0.327 50 A C -0.957 176.275 177.584 -0.587 0.000 1.155 50 A CA -0.647 50.995 52.037 -0.658 0.000 0.803 50 A CB 0.637 18.915 19.000 -1.204 0.000 1.208 50 A HN 0.861 nan 8.150 nan 0.000 0.477 51 H N 1.868 120.823 119.070 -0.192 0.000 2.823 51 H HA 0.498 5.054 4.556 -0.000 0.000 0.332 51 H C -1.410 173.870 175.328 -0.081 0.000 0.980 51 H CA -0.375 55.604 56.048 -0.116 0.000 1.286 51 H CB 1.271 30.978 29.762 -0.092 0.000 1.541 51 H HN 0.518 nan 8.280 nan 0.000 0.521 52 I N 5.134 125.740 120.570 0.059 0.000 2.509 52 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 52 I C 0.184 176.277 176.117 -0.040 0.000 1.020 52 I CA -0.544 60.772 61.300 0.027 0.000 1.088 52 I CB 1.882 39.904 38.000 0.037 0.000 1.267 52 I HN 0.418 nan 8.210 nan 0.000 0.430 53 I N 2.808 123.320 120.570 -0.096 0.000 2.894 53 I HA 0.707 4.877 4.170 -0.000 0.000 0.302 53 I C -1.809 174.163 176.117 -0.242 0.000 1.188 53 I CA -1.038 60.128 61.300 -0.223 0.000 1.014 53 I CB 2.567 40.478 38.000 -0.147 0.000 1.242 53 I HN 0.634 nan 8.210 nan 0.000 0.430 54 Y N 3.765 123.726 120.300 -0.564 0.000 2.565 54 Y HA 0.553 5.103 4.550 -0.000 0.000 0.330 54 Y C -2.054 173.700 175.900 -0.243 0.000 1.150 54 Y CA -0.637 57.223 58.100 -0.401 0.000 1.055 54 Y CB 1.903 40.059 38.460 -0.506 0.000 1.337 54 Y HN 0.960 nan 8.280 nan 0.000 0.457 55 N N 0.253 118.422 118.700 -0.886 0.000 2.331 55 N HA 0.331 5.071 4.740 -0.000 0.000 0.280 55 N C -0.701 174.357 175.510 -0.754 0.000 1.155 55 N CA -0.304 52.394 53.050 -0.586 0.000 0.822 55 N CB 1.819 40.127 38.487 -0.298 0.000 1.619 55 N HN 0.448 nan 8.380 nan 0.000 0.476 56 S N -0.426 115.049 115.700 -0.375 0.000 2.603 56 S HA -0.034 4.436 4.470 -0.000 0.000 0.229 56 S C 1.094 175.595 174.600 -0.165 0.000 0.972 56 S CA 0.382 58.451 58.200 -0.218 0.000 0.935 56 S CB -0.530 62.648 63.200 -0.036 0.000 0.769 56 S HN 0.415 nan 8.310 nan 0.000 0.536 57 V N 1.499 121.305 119.914 -0.180 0.000 2.788 57 V HA 0.016 4.135 4.120 -0.000 0.000 0.251 57 V C 1.663 177.684 176.094 -0.122 0.000 1.068 57 V CA 1.326 63.554 62.300 -0.120 0.000 1.090 57 V CB -0.376 31.387 31.823 -0.101 0.000 0.710 57 V HN 0.441 nan 8.190 nan 0.000 0.467 58 D N -0.867 119.429 120.400 -0.174 0.000 2.454 58 D HA 0.107 4.747 4.640 -0.000 0.000 0.219 58 D C 0.835 177.062 176.300 -0.122 0.000 1.081 58 D CA 0.064 53.982 54.000 -0.136 0.000 0.867 58 D CB 0.334 41.053 40.800 -0.134 0.000 1.054 58 D HN 0.166 nan 8.370 nan 0.000 0.500 59 K N 0.499 120.782 120.400 -0.195 0.000 3.160 59 K HA -0.177 4.143 4.320 -0.000 0.000 0.280 59 K C -0.418 176.267 176.600 0.140 0.000 1.154 59 K CA 0.515 56.797 56.287 -0.009 0.000 0.822 59 K CB -1.306 31.211 32.500 0.029 0.000 1.239 59 K HN 0.186 nan 8.250 nan 0.000 0.489 60 R N 0.355 120.873 120.500 0.030 0.000 2.387 60 R HA 0.378 4.717 4.340 -0.000 0.000 0.314 60 R C -0.567 175.908 176.300 0.292 0.000 0.958 60 R CA -1.189 54.990 56.100 0.133 0.000 0.846 60 R CB 1.149 31.467 30.300 0.030 0.000 1.147 60 R HN -0.059 nan 8.270 nan 0.000 0.447 61 L N 1.837 123.279 121.223 0.365 0.000 2.276 61 L HA 0.307 4.647 4.340 -0.000 0.000 0.286 61 L C -0.544 176.451 176.870 0.209 0.000 1.061 61 L CA 0.466 55.510 54.840 0.341 0.000 0.807 61 L CB 1.587 43.822 42.059 0.294 0.000 1.177 61 L HN 0.526 nan 8.230 nan 0.000 0.429 62 S N 3.063 118.846 115.700 0.138 0.000 2.526 62 S HA 0.940 5.410 4.470 -0.000 0.000 0.293 62 S C -0.941 173.704 174.600 0.077 0.000 1.092 62 S CA -0.462 57.793 58.200 0.092 0.000 0.980 62 S CB 1.849 65.076 63.200 0.045 0.000 1.048 62 S HN 0.852 nan 8.310 nan 0.000 0.483 63 A N 1.924 124.786 122.820 0.070 0.000 2.475 63 A HA 0.888 5.208 4.320 -0.000 0.000 0.301 63 A C -1.509 176.093 177.584 0.029 0.000 1.059 63 A CA -0.670 51.398 52.037 0.051 0.000 0.710 63 A CB 1.412 20.443 19.000 0.052 0.000 1.288 63 A HN 0.647 nan 8.150 nan 0.000 0.408 64 V N 1.554 121.479 119.914 0.018 0.000 2.612 64 V HA 0.494 4.614 4.120 -0.000 0.000 0.301 64 V C -0.835 175.229 176.094 -0.050 0.000 1.059 64 V CA -0.534 61.777 62.300 0.017 0.000 0.886 64 V CB 1.663 33.531 31.823 0.075 0.000 1.007 64 V HN 0.744 nan 8.190 nan 0.000 0.426 65 V N 4.009 123.876 119.914 -0.077 0.000 2.448 65 V HA 0.824 4.944 4.120 -0.000 0.000 0.295 65 V C 0.068 176.159 176.094 -0.005 0.000 1.025 65 V CA -0.258 61.966 62.300 -0.128 0.000 0.859 65 V CB 1.780 33.406 31.823 -0.327 0.000 0.988 65 V HN 1.037 nan 8.190 nan 0.000 0.431 66 S N 3.812 119.467 115.700 -0.075 0.000 2.627 66 S HA 0.873 5.343 4.470 -0.000 0.000 0.283 66 S C -1.500 173.014 174.600 -0.142 0.000 1.127 66 S CA -0.818 57.381 58.200 -0.001 0.000 0.863 66 S CB 1.962 65.180 63.200 0.030 0.000 1.121 66 S HN 0.407 nan 8.310 nan 0.000 0.479 67 Y N -0.093 120.246 120.300 0.066 0.000 2.570 67 Y HA 0.621 5.171 4.550 -0.000 0.000 0.345 67 Y C -2.638 173.268 175.900 0.010 0.000 1.014 67 Y CA -2.114 56.002 58.100 0.026 0.000 1.063 67 Y CB 1.564 40.058 38.460 0.056 0.000 1.272 67 Y HN 0.491 nan 8.280 nan 0.000 0.477 68 P HA 0.186 nan 4.420 nan 0.000 0.271 68 P C -0.445 176.907 177.300 0.086 0.000 1.216 68 P CA 0.316 63.473 63.100 0.095 0.000 0.771 68 P CB 0.407 32.148 31.700 0.068 0.000 0.864 69 N N -0.500 118.235 118.700 0.059 0.000 2.850 69 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 69 N C -0.596 174.941 175.510 0.045 0.000 1.060 69 N CA 1.580 54.655 53.050 0.041 0.000 0.825 69 N CB -1.511 36.990 38.487 0.024 0.000 1.132 69 N HN 0.588 nan 8.380 nan 0.000 0.564 70 A N -1.097 121.768 122.820 0.076 0.000 2.587 70 A HA 0.609 4.929 4.320 -0.000 0.000 0.293 70 A C -0.803 176.841 177.584 0.101 0.000 1.087 70 A CA -0.569 51.517 52.037 0.081 0.000 0.692 70 A CB 1.328 20.383 19.000 0.091 0.000 1.291 70 A HN 0.109 nan 8.150 nan 0.000 0.407 71 D N 0.338 120.790 120.400 0.088 0.000 2.371 71 D HA 0.486 5.126 4.640 -0.000 0.000 0.242 71 D C 0.624 177.003 176.300 0.131 0.000 1.218 71 D CA 1.005 55.058 54.000 0.088 0.000 0.945 71 D CB 0.688 41.528 40.800 0.066 0.000 1.137 71 D HN 0.657 nan 8.370 nan 0.000 0.464 72 S N -0.220 115.549 115.700 0.115 0.000 2.621 72 S HA 0.759 5.229 4.470 -0.000 0.000 0.302 72 S C -0.755 173.924 174.600 0.132 0.000 1.093 72 S CA -1.065 57.216 58.200 0.135 0.000 1.017 72 S CB 1.831 65.088 63.200 0.094 0.000 1.077 72 S HN 0.561 nan 8.310 nan 0.000 0.517 73 A N 1.814 124.726 122.820 0.153 0.000 2.273 73 A HA 0.644 4.963 4.320 -0.000 0.000 0.320 73 A C 0.209 177.838 177.584 0.075 0.000 1.358 73 A CA -0.588 51.531 52.037 0.137 0.000 0.910 73 A CB -0.170 18.959 19.000 0.215 0.000 1.159 73 A HN 0.733 nan 8.150 nan 0.000 0.526 74 T N 1.053 115.648 114.554 0.069 0.000 2.918 74 T HA 0.587 4.936 4.350 -0.000 0.000 0.283 74 T C -0.553 174.184 174.700 0.063 0.000 1.001 74 T CA -0.236 61.897 62.100 0.054 0.000 1.041 74 T CB 1.420 70.317 68.868 0.049 0.000 1.028 74 T HN 1.026 nan 8.240 nan 0.000 0.511 75 V N 2.023 121.975 119.914 0.063 0.000 2.950 75 V HA 0.685 4.805 4.120 -0.000 0.000 0.295 75 V C -1.623 174.530 176.094 0.098 0.000 1.297 75 V CA -0.457 61.892 62.300 0.082 0.000 0.962 75 V CB 2.167 34.036 31.823 0.078 0.000 1.081 75 V HN 1.116 nan 8.190 nan 0.000 0.432 76 S N 5.552 121.327 115.700 0.125 0.000 2.537 76 S HA 0.851 5.321 4.470 -0.000 0.000 0.270 76 S C -1.525 173.222 174.600 0.245 0.000 1.142 76 S CA -0.718 57.577 58.200 0.157 0.000 0.870 76 S CB 1.979 65.243 63.200 0.107 0.000 1.112 76 S HN 1.385 nan 8.310 nan 0.000 0.466 77 Y N 0.432 120.782 120.300 0.084 0.000 2.544 77 Y HA 0.511 5.061 4.550 -0.000 0.000 0.342 77 Y C -1.898 174.061 175.900 0.098 0.000 1.062 77 Y CA -0.943 57.207 58.100 0.083 0.000 1.023 77 Y CB 1.696 40.207 38.460 0.086 0.000 1.308 77 Y HN 0.800 nan 8.280 nan 0.000 0.457 78 D N 3.466 123.626 120.400 -0.400 0.000 2.347 78 D HA 0.454 5.094 4.640 -0.000 0.000 0.235 78 D C -1.271 174.813 176.300 -0.359 0.000 1.149 78 D CA 0.156 53.991 54.000 -0.274 0.000 0.850 78 D CB 1.584 42.234 40.800 -0.251 0.000 1.061 78 D HN 0.317 nan 8.370 nan 0.000 0.487 79 V N 2.717 122.617 119.914 -0.022 0.000 2.577 79 V HA 0.171 4.290 4.120 -0.000 0.000 0.294 79 V C -1.327 174.850 176.094 0.138 0.000 1.052 79 V CA -0.895 61.439 62.300 0.056 0.000 0.891 79 V CB 1.949 33.890 31.823 0.195 0.000 1.017 79 V HN 0.404 nan 8.190 nan 0.000 0.436 80 D N 5.869 126.311 120.400 0.070 0.000 2.489 80 D HA 0.167 4.806 4.640 -0.000 0.000 0.237 80 D C 1.407 177.717 176.300 0.017 0.000 1.212 80 D CA 0.123 54.163 54.000 0.066 0.000 1.058 80 D CB 0.449 41.241 40.800 -0.012 0.000 1.098 80 D HN 0.627 nan 8.370 nan 0.000 0.509 81 L N 1.872 123.121 121.223 0.043 0.000 2.189 81 L HA -0.198 4.141 4.340 -0.000 0.000 0.214 81 L C 2.045 178.826 176.870 -0.147 0.000 1.097 81 L CA 1.332 56.136 54.840 -0.060 0.000 0.764 81 L CB -0.403 41.548 42.059 -0.179 0.000 0.900 81 L HN 0.475 nan 8.230 nan 0.000 0.436 82 D N -0.583 119.604 120.400 -0.355 0.000 2.312 82 D HA -0.187 4.453 4.640 -0.000 0.000 0.211 82 D C 1.071 177.005 176.300 -0.609 0.000 0.964 82 D CA 0.829 54.210 54.000 -1.031 0.000 0.877 82 D CB -0.238 39.681 40.800 -1.468 0.000 0.924 82 D HN 0.265 nan 8.370 nan 0.000 0.515 83 N N -0.448 118.088 118.700 -0.274 0.000 2.276 83 N HA 0.110 4.850 4.740 -0.000 0.000 0.212 83 N C 0.615 176.112 175.510 -0.022 0.000 1.127 83 N CA -0.002 52.976 53.050 -0.121 0.000 0.834 83 N CB 1.351 39.789 38.487 -0.082 0.000 1.014 83 N HN 0.140 nan 8.380 nan 0.000 0.491 84 V N -1.171 118.745 119.914 0.003 0.000 3.151 84 V HA 0.264 4.384 4.120 -0.000 0.000 0.235 84 V C 0.312 176.471 176.094 0.108 0.000 1.501 84 V CA 0.192 62.528 62.300 0.059 0.000 1.211 84 V CB 0.778 32.635 31.823 0.056 0.000 1.049 84 V HN -0.019 nan 8.190 nan 0.000 0.455 85 L N 1.062 122.374 121.223 0.149 0.000 2.352 85 L HA 0.533 4.872 4.340 -0.000 0.000 0.269 85 L C -2.456 174.662 176.870 0.413 0.000 1.034 85 L CA -1.755 53.221 54.840 0.227 0.000 0.806 85 L CB 1.130 43.315 42.059 0.209 0.000 1.244 85 L HN 0.045 nan 8.230 nan 0.000 0.447 86 P HA 0.094 nan 4.420 nan 0.000 0.274 86 P C 0.155 177.572 177.300 0.195 0.000 1.256 86 P CA -0.440 62.826 63.100 0.276 0.000 0.795 86 P CB 0.636 32.433 31.700 0.162 0.000 1.038 87 E N -0.683 119.415 120.200 -0.169 0.000 2.150 87 E HA -0.123 4.226 4.350 -0.000 0.000 0.193 87 E C -0.346 176.086 176.600 -0.280 0.000 0.985 87 E CA 1.150 57.116 56.400 -0.725 0.000 0.814 87 E CB 0.067 29.371 29.700 -0.660 0.000 0.752 87 E HN 0.412 nan 8.360 nan 0.000 0.466 88 W N 0.125 121.337 121.300 -0.146 0.000 2.632 88 W HA 0.338 4.998 4.660 -0.001 0.000 0.328 88 W C -0.078 176.434 176.519 -0.012 0.000 1.044 88 W CA -0.674 56.632 57.345 -0.065 0.000 1.225 88 W CB 1.199 30.575 29.460 -0.141 0.000 1.396 88 W HN -0.269 nan 8.180 nan 0.000 0.499 89 V N -0.135 119.903 119.914 0.207 0.000 3.069 89 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 89 V C -1.055 175.098 176.094 0.098 0.000 1.369 89 V CA -1.713 60.659 62.300 0.121 0.000 1.047 89 V CB 2.143 34.005 31.823 0.064 0.000 1.098 89 V HN 0.495 nan 8.190 nan 0.000 0.473 90 R N -0.009 120.512 120.500 0.035 0.000 2.604 90 R HA 0.743 5.083 4.340 -0.000 0.000 0.281 90 R C -1.358 174.880 176.300 -0.104 0.000 1.020 90 R CA -0.402 55.703 56.100 0.009 0.000 0.899 90 R CB 2.333 32.638 30.300 0.008 0.000 1.205 90 R HN 1.022 nan 8.270 nan 0.000 0.450 91 V N -0.234 119.601 119.914 -0.132 0.000 2.713 91 V HA 1.038 5.158 4.120 -0.000 0.000 0.307 91 V C 0.167 176.086 176.094 -0.292 0.000 1.052 91 V CA -0.306 61.788 62.300 -0.342 0.000 0.967 91 V CB 1.583 33.173 31.823 -0.388 0.000 1.019 91 V HN 0.907 nan 8.190 nan 0.000 0.459 92 G N 1.999 110.301 108.800 -0.830 0.000 2.488 92 G HA2 0.569 4.529 3.960 -0.000 0.000 0.301 92 G HA3 0.569 4.529 3.960 -0.000 0.000 0.301 92 G C -1.833 172.348 174.900 -1.198 0.000 1.339 92 G CA -1.030 43.558 45.100 -0.853 0.000 0.803 92 G HN 0.861 nan 8.290 nan 0.000 0.482 93 L N 0.122 120.859 121.223 -0.810 0.000 2.333 93 L HA 0.858 5.197 4.340 -0.000 0.000 0.269 93 L C 0.113 176.951 176.870 -0.055 0.000 1.010 93 L CA -0.984 53.530 54.840 -0.543 0.000 0.818 93 L CB 2.146 43.731 42.059 -0.789 0.000 1.306 93 L HN 0.611 nan 8.230 nan 0.000 0.430 94 S N 0.624 116.316 115.700 -0.012 0.000 2.556 94 S HA 0.928 5.397 4.470 -0.000 0.000 0.271 94 S C -1.558 172.998 174.600 -0.073 0.000 1.135 94 S CA -0.196 58.005 58.200 0.000 0.000 0.858 94 S CB 2.031 65.212 63.200 -0.032 0.000 1.114 94 S HN 0.860 nan 8.310 nan 0.000 0.468 95 A N 1.809 124.587 122.820 -0.069 0.000 2.604 95 A HA 0.897 5.217 4.320 -0.000 0.000 0.295 95 A C -0.790 176.772 177.584 -0.038 0.000 1.067 95 A CA -0.271 51.737 52.037 -0.050 0.000 0.683 95 A CB 1.281 20.253 19.000 -0.048 0.000 1.281 95 A HN 1.810 nan 8.150 nan 0.000 0.407 96 S N -0.480 115.211 115.700 -0.016 0.000 2.588 96 S HA 0.903 5.373 4.470 -0.000 0.000 0.269 96 S C -0.542 174.061 174.600 0.005 0.000 1.157 96 S CA 0.015 58.207 58.200 -0.014 0.000 0.824 96 S CB 1.441 64.627 63.200 -0.023 0.000 1.126 96 S HN 2.065 nan 8.310 nan 0.000 0.464 97 T N -1.447 113.105 114.554 -0.004 0.000 2.916 97 T HA 0.905 5.255 4.350 -0.000 0.000 0.292 97 T C 0.440 175.119 174.700 -0.036 0.000 1.055 97 T CA -0.278 61.822 62.100 0.001 0.000 1.009 97 T CB 1.384 70.260 68.868 0.014 0.000 1.118 97 T HN 1.201 nan 8.240 nan 0.000 0.497 98 G N 0.089 108.850 108.800 -0.066 0.000 3.364 98 G HA2 0.461 4.420 3.960 -0.000 0.000 0.191 98 G HA3 0.461 4.420 3.960 -0.000 0.000 0.191 98 G C 0.540 175.344 174.900 -0.159 0.000 1.352 98 G CA -0.168 44.855 45.100 -0.129 0.000 0.758 98 G HN 0.722 nan 8.290 nan 0.000 0.730 99 L N -0.505 120.541 121.223 -0.294 0.000 2.027 99 L HA 0.290 4.630 4.340 -0.000 0.000 0.206 99 L C 0.512 177.223 176.870 -0.265 0.000 1.074 99 L CA 0.900 55.518 54.840 -0.370 0.000 0.745 99 L CB -0.772 40.891 42.059 -0.661 0.000 0.898 99 L HN 0.296 nan 8.230 nan 0.000 0.433 100 Y N 1.278 121.530 120.300 -0.080 0.000 2.335 100 Y HA 0.505 5.054 4.550 -0.000 0.000 0.323 100 Y C 0.567 176.468 175.900 0.002 0.000 1.224 100 Y CA -1.301 56.793 58.100 -0.011 0.000 1.241 100 Y CB 0.474 38.967 38.460 0.056 0.000 1.235 100 Y HN 0.101 nan 8.280 nan 0.000 0.492 101 K N 1.064 121.584 120.400 0.201 0.000 2.439 101 K HA 0.725 5.044 4.320 -0.000 0.000 0.260 101 K C -1.259 175.411 176.600 0.117 0.000 1.032 101 K CA -0.764 55.596 56.287 0.122 0.000 0.882 101 K CB 2.869 35.415 32.500 0.076 0.000 1.420 101 K HN 0.888 nan 8.250 nan 0.000 0.455 102 E N -0.870 119.387 120.200 0.094 0.000 2.442 102 E HA 0.307 4.656 4.350 -0.000 0.000 0.278 102 E C -1.365 175.284 176.600 0.081 0.000 1.082 102 E CA -0.987 55.469 56.400 0.093 0.000 0.861 102 E CB 0.968 30.734 29.700 0.111 0.000 1.462 102 E HN 0.655 nan 8.360 nan 0.000 0.458 103 T N -1.087 113.521 114.554 0.090 0.000 2.794 103 T HA 0.496 4.845 4.350 -0.000 0.000 0.280 103 T C -0.496 174.269 174.700 0.108 0.000 0.987 103 T CA -0.873 61.278 62.100 0.085 0.000 0.993 103 T CB 0.360 69.279 68.868 0.086 0.000 0.939 103 T HN 0.496 nan 8.240 nan 0.000 0.449 104 N N 1.744 120.495 118.700 0.085 0.000 3.040 104 N HA 0.238 4.978 4.740 -0.000 0.000 0.305 104 N C -0.706 174.857 175.510 0.089 0.000 1.611 104 N CA -0.606 52.501 53.050 0.094 0.000 1.049 104 N CB 0.730 39.243 38.487 0.043 0.000 1.342 104 N HN 0.579 nan 8.380 nan 0.000 0.497 105 T N 1.163 115.795 114.554 0.130 0.000 2.851 105 T HA 0.217 4.567 4.350 -0.000 0.000 0.298 105 T C 0.328 175.137 174.700 0.182 0.000 0.977 105 T CA -0.015 62.158 62.100 0.122 0.000 1.126 105 T CB 1.054 69.999 68.868 0.128 0.000 0.916 105 T HN 0.134 nan 8.240 nan 0.000 0.529 106 I N 4.763 125.414 120.570 0.135 0.000 2.355 106 I HA 0.157 4.327 4.170 -0.000 0.000 0.288 106 I C 0.524 176.840 176.117 0.332 0.000 0.999 106 I CA -0.620 60.817 61.300 0.228 0.000 1.163 106 I CB 1.431 39.484 38.000 0.088 0.000 1.316 106 I HN 0.480 nan 8.210 nan 0.000 0.454 107 L N 4.258 125.690 121.223 0.348 0.000 2.095 107 L HA 0.056 4.396 4.340 -0.000 0.000 0.204 107 L C 1.078 178.197 176.870 0.415 0.000 1.080 107 L CA 1.195 56.232 54.840 0.329 0.000 0.759 107 L CB -0.827 41.351 42.059 0.197 0.000 0.914 107 L HN 0.766 nan 8.230 nan 0.000 0.439 108 S N -3.104 112.861 115.700 0.442 0.000 2.550 108 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 108 S C -1.836 173.137 174.600 0.621 0.000 1.145 108 S CA -0.763 57.687 58.200 0.417 0.000 0.852 108 S CB 2.319 65.650 63.200 0.218 0.000 1.119 108 S HN 0.124 nan 8.310 nan 0.000 0.465 109 W N 1.754 123.305 121.300 0.418 0.000 2.998 109 W HA 0.774 5.434 4.660 -0.000 0.000 0.335 109 W C -1.247 175.415 176.519 0.238 0.000 1.110 109 W CA -0.574 57.047 57.345 0.459 0.000 1.230 109 W CB 1.886 31.767 29.460 0.700 0.000 1.405 109 W HN 0.939 nan 8.180 nan 0.000 0.493 110 S N 5.554 121.333 115.700 0.132 0.000 2.540 110 S HA 0.826 5.295 4.470 -0.000 0.000 0.275 110 S C -2.063 172.266 174.600 -0.452 0.000 1.123 110 S CA -0.351 57.624 58.200 -0.374 0.000 0.907 110 S CB 0.787 63.915 63.200 -0.121 0.000 1.081 110 S HN 0.400 nan 8.310 nan 0.000 0.476 111 F N 2.051 121.302 119.950 -1.165 0.000 2.619 111 F HA 0.728 5.255 4.527 -0.000 0.000 0.308 111 F C -1.158 174.312 175.800 -0.549 0.000 1.097 111 F CA -0.146 57.364 58.000 -0.816 0.000 0.953 111 F CB 2.153 40.525 39.000 -1.047 0.000 1.287 111 F HN 0.496 nan 8.300 nan 0.000 0.446 112 T N 2.967 116.818 114.554 -1.173 0.000 3.071 112 T HA 0.441 4.791 4.350 -0.000 0.000 0.311 112 T C -1.528 172.659 174.700 -0.855 0.000 1.042 112 T CA -0.719 60.932 62.100 -0.749 0.000 1.028 112 T CB 1.454 70.150 68.868 -0.286 0.000 1.068 112 T HN 0.589 nan 8.240 nan 0.000 0.451 113 S N 2.744 118.104 115.700 -0.567 0.000 2.498 113 S HA 0.597 5.067 4.470 -0.000 0.000 0.317 113 S C -0.995 173.541 174.600 -0.105 0.000 1.090 113 S CA -0.747 57.312 58.200 -0.234 0.000 1.089 113 S CB 0.314 63.487 63.200 -0.045 0.000 0.997 113 S HN 0.535 nan 8.310 nan 0.000 0.470 114 K N 4.267 124.634 120.400 -0.056 0.000 2.502 114 K HA 0.397 4.716 4.320 -0.000 0.000 0.254 114 K C -1.350 175.225 176.600 -0.041 0.000 0.947 114 K CA -0.473 55.779 56.287 -0.059 0.000 0.834 114 K CB 1.763 34.221 32.500 -0.069 0.000 1.112 114 K HN 0.575 nan 8.250 nan 0.000 0.427 115 L N 4.154 125.334 121.223 -0.072 0.000 2.313 115 L HA 0.314 4.654 4.340 -0.000 0.000 0.273 115 L C -0.766 176.053 176.870 -0.084 0.000 1.028 115 L CA -0.816 53.972 54.840 -0.087 0.000 0.871 115 L CB 0.397 42.346 42.059 -0.185 0.000 1.242 115 L HN 0.324 nan 8.230 nan 0.000 0.434 116 K N 3.286 123.651 120.400 -0.059 0.000 2.284 116 K HA 0.240 4.560 4.320 -0.000 0.000 0.287 116 K C 0.099 176.678 176.600 -0.035 0.000 1.081 116 K CA 0.043 56.292 56.287 -0.063 0.000 0.910 116 K CB 1.087 33.567 32.500 -0.034 0.000 1.088 116 K HN 0.526 nan 8.250 nan 0.000 0.478 117 S N 2.413 118.089 115.700 -0.041 0.000 2.650 117 S HA -0.031 4.438 4.470 -0.000 0.000 0.251 117 S C 1.062 175.667 174.600 0.008 0.000 1.325 117 S CA -0.001 58.193 58.200 -0.011 0.000 0.967 117 S CB 0.176 63.370 63.200 -0.010 0.000 1.000 117 S HN 0.884 nan 8.310 nan 0.000 0.584 118 N N -0.219 118.492 118.700 0.019 0.000 2.353 118 N HA 0.023 4.762 4.740 -0.000 0.000 0.185 118 N C -0.615 174.911 175.510 0.027 0.000 1.098 118 N CA 0.005 53.071 53.050 0.026 0.000 0.872 118 N CB 0.070 38.575 38.487 0.030 0.000 0.970 118 N HN 0.323 nan 8.380 nan 0.000 0.467 119 S N 1.100 116.815 115.700 0.024 0.000 2.416 119 S HA 0.168 4.637 4.470 -0.000 0.000 0.287 119 S C 0.781 175.404 174.600 0.038 0.000 1.139 119 S CA -0.378 57.838 58.200 0.027 0.000 1.058 119 S CB 1.188 64.401 63.200 0.021 0.000 0.967 119 S HN 0.335 nan 8.310 nan 0.000 0.495 120 T N 1.969 116.551 114.554 0.047 0.000 12.246 120 T HA -0.386 3.964 4.350 -0.000 0.000 0.410 120 T C 0.731 175.515 174.700 0.141 0.000 1.451 120 T CA 2.227 64.369 62.100 0.069 0.000 2.343 120 T CB -0.882 68.022 68.868 0.060 0.000 2.798 120 T HN 0.889 nan 8.240 nan 0.000 0.792 121 H N 0.939 120.007 119.070 -0.004 0.000 3.411 121 H HA 0.267 4.822 4.556 -0.001 0.000 0.232 121 H C -1.042 174.282 175.328 -0.006 0.000 1.322 121 H CA -0.177 55.866 56.048 -0.008 0.000 1.077 121 H CB 0.230 29.985 29.762 -0.012 0.000 2.741 121 H HN 0.255 nan 8.280 nan 0.000 0.596 122 E N 1.695 121.850 120.200 -0.074 0.000 1.865 122 E HA 0.150 4.500 4.350 -0.000 0.000 0.269 122 E C -0.268 176.246 176.600 -0.144 0.000 1.177 122 E CA 0.131 56.477 56.400 -0.091 0.000 0.932 122 E CB 0.685 30.369 29.700 -0.028 0.000 1.066 122 E HN 0.256 nan 8.360 nan 0.000 0.405 123 T N 2.256 116.665 114.554 -0.241 0.000 2.902 123 T HA 0.503 4.853 4.350 -0.000 0.000 0.283 123 T C 0.050 174.675 174.700 -0.125 0.000 1.009 123 T CA -0.939 61.029 62.100 -0.220 0.000 1.051 123 T CB 0.842 69.497 68.868 -0.354 0.000 0.999 123 T HN 0.136 nan 8.240 nan 0.000 0.474 124 N N 0.655 119.299 118.700 -0.095 0.000 2.284 124 N HA 0.783 5.523 4.740 -0.000 0.000 0.300 124 N C -1.141 174.335 175.510 -0.058 0.000 1.047 124 N CA -0.567 52.450 53.050 -0.055 0.000 0.821 124 N CB 1.972 40.435 38.487 -0.040 0.000 1.337 124 N HN 0.917 nan 8.380 nan 0.000 0.482 125 A N 0.864 123.667 122.820 -0.028 0.000 2.604 125 A HA 0.712 5.032 4.320 -0.000 0.000 0.295 125 A C -1.958 175.635 177.584 0.015 0.000 1.067 125 A CA -0.519 51.502 52.037 -0.027 0.000 0.683 125 A CB 1.083 20.052 19.000 -0.053 0.000 1.281 125 A HN 0.543 nan 8.150 nan 0.000 0.407 126 L N 1.060 122.293 121.223 0.016 0.000 2.401 126 L HA 0.914 5.254 4.340 -0.000 0.000 0.266 126 L C -1.024 175.853 176.870 0.012 0.000 0.991 126 L CA -0.170 54.713 54.840 0.072 0.000 0.818 126 L CB 2.187 44.347 42.059 0.169 0.000 1.321 126 L HN 1.026 nan 8.230 nan 0.000 0.413 127 H N 3.866 122.882 119.070 -0.090 0.000 3.149 127 H HA 0.559 5.115 4.556 -0.000 0.000 0.334 127 H C -1.914 173.288 175.328 -0.209 0.000 1.000 127 H CA -0.663 55.242 56.048 -0.239 0.000 1.415 127 H CB 0.983 30.606 29.762 -0.231 0.000 1.819 127 H HN 0.531 nan 8.280 nan 0.000 0.486 128 F N 3.442 122.773 119.950 -1.031 0.000 2.579 128 F HA 0.758 5.285 4.527 -0.001 0.000 0.324 128 F C -1.302 173.742 175.800 -1.259 0.000 1.058 128 F CA -1.364 55.978 58.000 -1.096 0.000 0.944 128 F CB 1.986 40.267 39.000 -1.199 0.000 1.245 128 F HN 0.571 nan 8.300 nan 0.000 0.477 129 M N 3.387 122.406 119.600 -0.969 0.000 2.294 129 M HA 0.529 5.009 4.480 -0.000 0.000 0.280 129 M C -2.618 173.295 176.300 -0.645 0.000 1.085 129 M CA -0.227 54.632 55.300 -0.735 0.000 0.969 129 M CB 1.656 34.011 32.600 -0.407 0.000 1.770 129 M HN 0.696 nan 8.290 nan 0.000 0.485 130 F N 3.419 123.310 119.950 -0.098 0.000 2.507 130 F HA 0.511 5.038 4.527 -0.000 0.000 0.325 130 F C 0.728 176.375 175.800 -0.254 0.000 1.116 130 F CA -0.585 57.272 58.000 -0.238 0.000 0.930 130 F CB 1.556 40.258 39.000 -0.498 0.000 1.146 130 F HN 0.621 nan 8.300 nan 0.000 0.447 131 N N 1.062 119.727 118.700 -0.058 0.000 2.143 131 N HA -0.000 4.740 4.740 -0.000 0.000 0.222 131 N C -0.814 174.656 175.510 -0.067 0.000 1.264 131 N CA 0.284 53.311 53.050 -0.038 0.000 0.897 131 N CB 1.161 39.650 38.487 0.003 0.000 1.092 131 N HN 0.595 nan 8.380 nan 0.000 0.516 132 Q N 0.477 120.181 119.800 -0.159 0.000 2.331 132 Q HA 0.207 4.547 4.340 -0.000 0.000 0.249 132 Q C -1.925 173.980 176.000 -0.159 0.000 0.913 132 Q CA -0.350 55.406 55.803 -0.079 0.000 0.874 132 Q CB 0.972 29.714 28.738 0.007 0.000 1.384 132 Q HN -0.097 nan 8.270 nan 0.000 0.427 133 F N 1.322 121.320 119.950 0.079 0.000 2.405 133 F HA 0.403 4.929 4.527 -0.000 0.000 0.355 133 F C 0.725 176.530 175.800 0.009 0.000 1.121 133 F CA -0.134 57.869 58.000 0.006 0.000 1.112 133 F CB 1.879 40.872 39.000 -0.011 0.000 1.126 133 F HN 0.281 nan 8.300 nan 0.000 0.481 134 S N 2.983 118.782 115.700 0.165 0.000 2.632 134 S HA 0.153 4.623 4.470 -0.000 0.000 0.271 134 S C 1.345 175.994 174.600 0.081 0.000 1.260 134 S CA -0.960 57.301 58.200 0.102 0.000 1.010 134 S CB 1.209 64.452 63.200 0.071 0.000 0.965 134 S HN 0.727 nan 8.310 nan 0.000 0.534 135 K N 1.022 121.456 120.400 0.057 0.000 2.044 135 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 135 K C 0.136 176.750 176.600 0.024 0.000 1.049 135 K CA 1.371 57.680 56.287 0.037 0.000 0.927 135 K CB -0.129 32.389 32.500 0.030 0.000 0.713 135 K HN 0.424 nan 8.250 nan 0.000 0.443 136 D N 1.373 121.786 120.400 0.022 0.000 2.460 136 D HA 0.079 4.718 4.640 -0.000 0.000 0.232 136 D C -1.290 175.018 176.300 0.012 0.000 1.079 136 D CA -0.346 53.660 54.000 0.010 0.000 0.864 136 D CB 1.366 42.168 40.800 0.004 0.000 1.048 136 D HN 0.111 nan 8.370 nan 0.000 0.523 137 Q N 3.702 123.507 119.800 0.009 0.000 2.655 137 Q HA 0.139 4.479 4.340 -0.000 0.000 0.228 137 Q C 0.653 176.644 176.000 -0.014 0.000 1.186 137 Q CA -0.442 55.366 55.803 0.009 0.000 1.004 137 Q CB 0.512 29.255 28.738 0.009 0.000 1.242 137 Q HN 0.148 nan 8.270 nan 0.000 0.558 138 K N 1.226 121.606 120.400 -0.033 0.000 2.589 138 K HA -0.138 4.181 4.320 -0.000 0.000 0.195 138 K C -0.071 176.425 176.600 -0.174 0.000 1.042 138 K CA 0.965 57.192 56.287 -0.100 0.000 0.940 138 K CB 0.230 32.666 32.500 -0.107 0.000 0.776 138 K HN 0.634 nan 8.250 nan 0.000 0.487 139 D N -0.669 119.693 120.400 -0.063 0.000 2.431 139 D HA 0.046 4.686 4.640 -0.000 0.000 0.213 139 D C 0.233 176.576 176.300 0.072 0.000 1.130 139 D CA -0.172 53.805 54.000 -0.039 0.000 0.834 139 D CB 0.035 40.916 40.800 0.135 0.000 0.985 139 D HN 0.002 nan 8.370 nan 0.000 0.504 140 L N 0.912 122.176 121.223 0.068 0.000 2.362 140 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 140 L C -0.305 176.634 176.870 0.114 0.000 0.998 140 L CA -0.972 53.937 54.840 0.115 0.000 0.820 140 L CB 2.736 44.834 42.059 0.065 0.000 1.270 140 L HN -0.192 nan 8.230 nan 0.000 0.415 141 I N 4.637 125.285 120.570 0.130 0.000 2.281 141 I HA 0.213 4.382 4.170 -0.000 0.000 0.293 141 I C -0.084 176.063 176.117 0.049 0.000 1.085 141 I CA -0.180 61.176 61.300 0.094 0.000 1.257 141 I CB 0.613 38.639 38.000 0.043 0.000 1.430 141 I HN 0.350 nan 8.210 nan 0.000 0.489 142 L N 7.222 128.461 121.223 0.027 0.000 2.350 142 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 142 L C -0.059 176.808 176.870 -0.005 0.000 1.099 142 L CA -0.242 54.596 54.840 -0.002 0.000 0.808 142 L CB 0.879 42.926 42.059 -0.020 0.000 1.149 142 L HN 0.583 nan 8.230 nan 0.000 0.442 143 Q N 1.387 121.178 119.800 -0.015 0.000 2.389 143 Q HA 0.570 4.910 4.340 -0.000 0.000 0.277 143 Q C 0.199 176.179 176.000 -0.034 0.000 1.082 143 Q CA -0.177 55.613 55.803 -0.022 0.000 0.810 143 Q CB 2.597 31.324 28.738 -0.019 0.000 1.374 143 Q HN 0.834 nan 8.270 nan 0.000 0.422 144 G N 2.046 110.825 108.800 -0.036 0.000 2.509 144 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.259 144 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.259 144 G C -0.125 174.754 174.900 -0.035 0.000 1.169 144 G CA 0.232 45.308 45.100 -0.040 0.000 0.953 144 G HN 0.744 nan 8.290 nan 0.000 0.563 145 D N 1.961 122.339 120.400 -0.036 0.000 2.339 145 D HA 0.381 5.020 4.640 -0.000 0.000 0.217 145 D C 1.471 177.748 176.300 -0.038 0.000 1.050 145 D CA 0.795 54.776 54.000 -0.032 0.000 0.856 145 D CB 0.017 40.800 40.800 -0.028 0.000 0.922 145 D HN 0.870 nan 8.370 nan 0.000 0.518 146 A N 1.565 124.356 122.820 -0.048 0.000 2.548 146 A HA 0.275 4.595 4.320 -0.000 0.000 0.247 146 A C 0.823 178.369 177.584 -0.062 0.000 1.067 146 A CA 0.309 52.306 52.037 -0.066 0.000 0.757 146 A CB -0.083 18.869 19.000 -0.080 0.000 0.996 146 A HN 0.140 nan 8.150 nan 0.000 0.504 147 T N 0.129 114.642 114.554 -0.068 0.000 2.926 147 T HA 0.819 5.169 4.350 -0.000 0.000 0.289 147 T C -0.076 174.576 174.700 -0.080 0.000 1.054 147 T CA -0.204 61.862 62.100 -0.055 0.000 1.015 147 T CB 1.889 70.738 68.868 -0.032 0.000 1.167 147 T HN 0.969 nan 8.240 nan 0.000 0.526 148 T N -2.095 112.427 114.554 -0.053 0.000 2.812 148 T HA 0.599 4.949 4.350 -0.000 0.000 0.294 148 T C 0.963 175.671 174.700 0.013 0.000 1.159 148 T CA 0.746 62.818 62.100 -0.046 0.000 1.008 148 T CB 0.944 69.776 68.868 -0.059 0.000 1.289 148 T HN 1.910 nan 8.240 nan 0.000 0.514 149 G N 1.077 109.913 108.800 0.060 0.000 2.225 149 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 149 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 149 G C 0.280 175.217 174.900 0.062 0.000 0.988 149 G CA 0.433 45.573 45.100 0.067 0.000 0.625 149 G HN 1.126 nan 8.290 nan 0.000 0.527 150 T N 1.932 116.517 114.554 0.051 0.000 2.840 150 T HA 0.439 4.788 4.350 -0.000 0.000 0.276 150 T C 0.659 175.401 174.700 0.070 0.000 0.912 150 T CA 0.831 62.961 62.100 0.049 0.000 1.116 150 T CB 0.107 68.995 68.868 0.033 0.000 0.895 150 T HN 0.515 nan 8.240 nan 0.000 0.570 151 D N 1.940 122.381 120.400 0.069 0.000 3.076 151 D HA -0.161 4.479 4.640 -0.000 0.000 0.218 151 D C 1.139 177.500 176.300 0.102 0.000 1.156 151 D CA 1.324 55.370 54.000 0.077 0.000 0.921 151 D CB -1.418 39.428 40.800 0.076 0.000 1.113 151 D HN 1.013 nan 8.370 nan 0.000 0.418 152 G N -1.065 107.806 108.800 0.118 0.000 2.147 152 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 152 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 152 G C 0.085 175.144 174.900 0.264 0.000 1.005 152 G CA 0.296 45.492 45.100 0.160 0.000 0.713 152 G HN 0.442 nan 8.290 nan 0.000 0.515 153 N N -1.130 117.716 118.700 0.243 0.000 2.619 153 N HA 0.763 5.503 4.740 -0.000 0.000 0.294 153 N C -0.707 174.857 175.510 0.090 0.000 1.279 153 N CA -0.798 52.432 53.050 0.300 0.000 0.867 153 N CB 1.360 39.959 38.487 0.186 0.000 1.329 153 N HN 0.264 nan 8.380 nan 0.000 0.557 154 L N 1.014 122.151 121.223 -0.144 0.000 2.313 154 L HA 0.388 4.728 4.340 -0.000 0.000 0.283 154 L C -0.639 176.123 176.870 -0.179 0.000 1.013 154 L CA -0.201 54.390 54.840 -0.416 0.000 0.816 154 L CB 0.867 42.357 42.059 -0.948 0.000 1.236 154 L HN 0.320 nan 8.230 nan 0.000 0.419 155 E N 6.345 126.467 120.200 -0.130 0.000 2.167 155 E HA 0.174 4.524 4.350 -0.000 0.000 0.247 155 E C 1.066 177.619 176.600 -0.078 0.000 0.961 155 E CA -0.132 56.228 56.400 -0.067 0.000 0.797 155 E CB 0.933 30.614 29.700 -0.031 0.000 1.182 155 E HN 0.756 nan 8.360 nan 0.000 0.437 156 L N 0.826 121.996 121.223 -0.089 0.000 1.997 156 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 156 L C 1.610 178.447 176.870 -0.056 0.000 1.074 156 L CA 1.751 56.538 54.840 -0.089 0.000 0.763 156 L CB -0.672 41.330 42.059 -0.096 0.000 0.890 156 L HN 0.365 nan 8.230 nan 0.000 0.434 157 T N -3.144 111.391 114.554 -0.032 0.000 2.889 157 T HA 0.381 4.730 4.350 -0.000 0.000 0.278 157 T C 0.295 174.988 174.700 -0.012 0.000 0.995 157 T CA -1.029 61.060 62.100 -0.019 0.000 0.966 157 T CB 1.484 70.349 68.868 -0.005 0.000 1.237 157 T HN -0.105 nan 8.240 nan 0.000 0.591 158 R N 0.094 120.589 120.500 -0.007 0.000 2.490 158 R HA 0.634 4.973 4.340 -0.000 0.000 0.280 158 R C -0.936 175.369 176.300 0.008 0.000 1.077 158 R CA -0.335 55.763 56.100 -0.003 0.000 1.065 158 R CB 0.748 31.046 30.300 -0.005 0.000 1.003 158 R HN 0.585 nan 8.270 nan 0.000 0.470 159 V N 1.157 121.076 119.914 0.009 0.000 2.932 159 V HA 0.234 4.354 4.120 -0.000 0.000 0.307 159 V C -0.166 175.937 176.094 0.014 0.000 1.147 159 V CA -0.802 61.508 62.300 0.017 0.000 0.951 159 V CB 2.544 34.381 31.823 0.022 0.000 1.031 159 V HN 0.750 nan 8.190 nan 0.000 0.426 160 S N 1.393 117.104 115.700 0.017 0.000 2.632 160 S HA 0.249 4.719 4.470 -0.000 0.000 0.271 160 S C 1.491 176.101 174.600 0.017 0.000 1.260 160 S CA 0.128 58.337 58.200 0.015 0.000 1.010 160 S CB 1.609 64.818 63.200 0.015 0.000 0.965 160 S HN 1.156 nan 8.310 nan 0.000 0.534 161 S N 2.700 118.409 115.700 0.015 0.000 2.399 161 S HA -0.310 4.160 4.470 -0.000 0.000 0.235 161 S C 1.060 175.671 174.600 0.019 0.000 1.063 161 S CA 2.109 60.318 58.200 0.016 0.000 1.070 161 S CB -1.118 62.090 63.200 0.014 0.000 0.904 161 S HN 0.904 nan 8.310 nan 0.000 0.456 162 N N 1.142 119.853 118.700 0.019 0.000 2.471 162 N HA 0.341 5.081 4.740 -0.000 0.000 0.205 162 N C 1.043 176.568 175.510 0.025 0.000 1.251 162 N CA 0.403 53.466 53.050 0.021 0.000 0.843 162 N CB -0.526 37.972 38.487 0.019 0.000 1.044 162 N HN 0.629 nan 8.380 nan 0.000 0.461 163 G N -1.057 107.759 108.800 0.027 0.000 2.168 163 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 163 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 163 G C -0.230 174.691 174.900 0.034 0.000 0.997 163 G CA 0.347 45.467 45.100 0.032 0.000 0.708 163 G HN 0.431 nan 8.290 nan 0.000 0.520 164 S N 2.452 118.170 115.700 0.030 0.000 2.438 164 S HA 0.564 5.033 4.470 -0.000 0.000 0.293 164 S C -1.387 173.232 174.600 0.032 0.000 1.141 164 S CA -0.850 57.369 58.200 0.032 0.000 1.080 164 S CB 2.185 65.401 63.200 0.028 0.000 0.978 164 S HN 0.380 nan 8.310 nan 0.000 0.479 165 P HA 0.063 nan 4.420 nan 0.000 0.271 165 P C -0.849 176.470 177.300 0.032 0.000 1.244 165 P CA -0.285 62.838 63.100 0.038 0.000 0.793 165 P CB 0.538 32.269 31.700 0.051 0.000 0.984 166 Q N -0.524 119.292 119.800 0.026 0.000 2.399 166 Q HA 0.601 4.941 4.340 -0.000 0.000 0.276 166 Q C 0.226 176.235 176.000 0.015 0.000 1.098 166 Q CA -0.726 55.088 55.803 0.017 0.000 0.827 166 Q CB 2.350 31.093 28.738 0.008 0.000 1.386 166 Q HN 0.584 nan 8.270 nan 0.000 0.443 167 G N -0.589 108.215 108.800 0.006 0.000 2.521 167 G HA2 0.409 4.369 3.960 -0.000 0.000 0.323 167 G HA3 0.409 4.369 3.960 -0.000 0.000 0.323 167 G C -0.414 174.472 174.900 -0.023 0.000 1.211 167 G CA -0.546 44.550 45.100 -0.007 0.000 0.979 167 G HN 0.610 nan 8.290 nan 0.000 0.490 168 S N -1.665 114.012 115.700 -0.039 0.000 3.581 168 S HA -0.178 4.292 4.470 -0.000 0.000 0.354 168 S C 0.424 175.003 174.600 -0.034 0.000 1.059 168 S CA 0.994 59.167 58.200 -0.044 0.000 1.060 168 S CB -1.675 61.498 63.200 -0.045 0.000 0.908 168 S HN 1.077 nan 8.310 nan 0.000 0.475 169 S N -0.508 115.176 115.700 -0.028 0.000 2.621 169 S HA 0.863 5.333 4.470 -0.000 0.000 0.302 169 S C -0.560 174.021 174.600 -0.031 0.000 1.093 169 S CA -0.114 58.071 58.200 -0.025 0.000 1.017 169 S CB 2.122 65.312 63.200 -0.016 0.000 1.077 169 S HN 0.981 nan 8.310 nan 0.000 0.517 170 V N 2.065 121.957 119.914 -0.036 0.000 2.924 170 V HA 0.855 4.974 4.120 -0.000 0.000 0.300 170 V C -0.413 175.651 176.094 -0.049 0.000 1.227 170 V CA 0.441 62.713 62.300 -0.046 0.000 0.954 170 V CB 1.540 33.330 31.823 -0.056 0.000 1.055 170 V HN 1.200 nan 8.190 nan 0.000 0.429 171 G N 5.037 113.804 108.800 -0.056 0.000 2.720 171 G HA2 0.792 4.752 3.960 -0.000 0.000 0.295 171 G HA3 0.792 4.752 3.960 -0.000 0.000 0.295 171 G C -1.746 173.118 174.900 -0.059 0.000 1.437 171 G CA -0.839 44.228 45.100 -0.056 0.000 0.886 171 G HN 0.811 nan 8.290 nan 0.000 0.509 172 R N -0.708 119.765 120.500 -0.044 0.000 2.808 172 R HA 0.797 5.137 4.340 -0.000 0.000 0.272 172 R C -0.947 175.342 176.300 -0.018 0.000 0.995 172 R CA -0.763 55.334 56.100 -0.004 0.000 0.917 172 R CB 2.658 32.990 30.300 0.053 0.000 1.217 172 R HN 0.855 nan 8.270 nan 0.000 0.471 173 A N 2.519 125.316 122.820 -0.038 0.000 2.357 173 A HA 0.628 4.948 4.320 -0.000 0.000 0.295 173 A C -1.390 176.203 177.584 0.014 0.000 1.121 173 A CA -0.527 51.485 52.037 -0.042 0.000 0.742 173 A CB 0.668 19.586 19.000 -0.137 0.000 1.181 173 A HN 0.458 nan 8.150 nan 0.000 0.454 174 L N 2.174 123.457 121.223 0.101 0.000 2.346 174 L HA 0.549 4.889 4.340 -0.000 0.000 0.276 174 L C -0.327 176.679 176.870 0.227 0.000 1.006 174 L CA -0.529 54.391 54.840 0.134 0.000 0.817 174 L CB 1.685 43.786 42.059 0.069 0.000 1.272 174 L HN 0.718 nan 8.230 nan 0.000 0.421 175 F N 1.542 121.548 119.950 0.094 0.000 2.495 175 F HA 0.083 4.610 4.527 -0.001 0.000 0.365 175 F C 0.908 176.701 175.800 -0.013 0.000 1.090 175 F CA -0.053 57.897 58.000 -0.084 0.000 1.235 175 F CB 0.483 39.203 39.000 -0.465 0.000 1.119 175 F HN 0.455 nan 8.300 nan 0.000 0.562 176 Y N 4.597 124.429 120.300 -0.780 0.000 2.081 176 Y HA -0.051 4.498 4.550 -0.001 0.000 0.280 176 Y C 1.381 176.931 175.900 -0.583 0.000 1.163 176 Y CA 1.808 59.547 58.100 -0.602 0.000 1.135 176 Y CB -0.610 37.560 38.460 -0.483 0.000 0.970 176 Y HN 0.612 nan 8.280 nan 0.000 0.498 177 A N 1.232 123.589 122.820 -0.771 0.000 2.450 177 A HA 0.291 4.611 4.320 -0.000 0.000 0.255 177 A C -2.346 175.211 177.584 -0.045 0.000 1.096 177 A CA -1.261 50.609 52.037 -0.278 0.000 0.778 177 A CB -0.537 18.412 19.000 -0.086 0.000 1.031 177 A HN 0.204 nan 8.150 nan 0.000 0.494 178 P HA 0.203 nan 4.420 nan 0.000 0.268 178 P C -0.784 176.724 177.300 0.347 0.000 1.208 178 P CA 0.048 63.269 63.100 0.202 0.000 0.777 178 P CB 0.611 32.459 31.700 0.248 0.000 0.875 179 V N 2.631 122.728 119.914 0.304 0.000 2.409 179 V HA 0.139 4.259 4.120 -0.000 0.000 0.291 179 V C 0.169 176.277 176.094 0.022 0.000 1.020 179 V CA -0.387 62.051 62.300 0.230 0.000 0.848 179 V CB 0.933 32.923 31.823 0.278 0.000 0.990 179 V HN 0.588 nan 8.190 nan 0.000 0.430 180 H N 4.659 123.435 119.070 -0.490 0.000 3.092 180 H HA 0.164 4.720 4.556 -0.000 0.000 0.263 180 H C 1.148 176.215 175.328 -0.434 0.000 1.611 180 H CA -0.506 54.915 56.048 -1.044 0.000 1.457 180 H CB 0.587 29.384 29.762 -1.609 0.000 1.731 180 H HN 0.677 nan 8.280 nan 0.000 0.532 181 I N 4.995 125.520 120.570 -0.074 0.000 2.567 181 I HA -0.140 4.030 4.170 -0.000 0.000 0.257 181 I C 0.145 176.377 176.117 0.193 0.000 1.184 181 I CA 0.744 62.092 61.300 0.079 0.000 1.451 181 I CB -0.049 38.029 38.000 0.131 0.000 1.089 181 I HN 0.563 nan 8.210 nan 0.000 0.441 182 W N 0.057 121.313 121.300 -0.073 0.000 3.479 182 W HA 0.523 5.183 4.660 -0.001 0.000 0.304 182 W C -1.037 175.435 176.519 -0.078 0.000 1.243 182 W CA -0.865 56.442 57.345 -0.062 0.000 1.202 182 W CB 0.418 29.915 29.460 0.061 0.000 1.346 182 W HN -0.119 nan 8.180 nan 0.000 0.539 183 E N 0.762 121.060 120.200 0.163 0.000 2.355 183 E HA 0.535 4.884 4.350 -0.000 0.000 0.261 183 E C 0.138 176.985 176.600 0.410 0.000 0.943 183 E CA -0.408 56.050 56.400 0.096 0.000 0.806 183 E CB 2.308 31.969 29.700 -0.065 0.000 1.286 183 E HN 0.384 nan 8.360 nan 0.000 0.424 184 S N -0.706 115.177 115.700 0.306 0.000 2.701 184 S HA 0.158 4.628 4.470 -0.000 0.000 0.242 184 S C 0.256 174.962 174.600 0.178 0.000 1.025 184 S CA -0.362 58.036 58.200 0.330 0.000 1.016 184 S CB 0.420 63.852 63.200 0.386 0.000 0.977 184 S HN 0.264 nan 8.310 nan 0.000 0.546 185 S N 1.156 116.934 115.700 0.131 0.000 2.730 185 S HA 0.633 5.102 4.470 -0.000 0.000 0.244 185 S C 0.387 175.024 174.600 0.062 0.000 1.022 185 S CA -0.197 58.054 58.200 0.086 0.000 1.014 185 S CB 0.645 63.890 63.200 0.075 0.000 0.963 185 S HN 0.676 nan 8.310 nan 0.000 0.540 186 A N 1.536 124.396 122.820 0.067 0.000 2.312 186 A HA 0.676 4.996 4.320 -0.000 0.000 0.326 186 A C 1.203 178.811 177.584 0.040 0.000 1.172 186 A CA -0.702 51.358 52.037 0.038 0.000 0.821 186 A CB 0.729 19.743 19.000 0.024 0.000 1.166 186 A HN 0.406 nan 8.150 nan 0.000 0.493 187 V N 0.723 120.652 119.914 0.025 0.000 2.649 187 V HA 0.169 4.289 4.120 -0.000 0.000 0.248 187 V C 0.499 176.599 176.094 0.009 0.000 1.054 187 V CA 0.727 63.038 62.300 0.019 0.000 1.073 187 V CB -0.945 30.889 31.823 0.017 0.000 0.699 187 V HN 0.476 nan 8.190 nan 0.000 0.463 188 V N 0.422 120.340 119.914 0.006 0.000 2.686 188 V HA 0.878 4.997 4.120 -0.000 0.000 0.306 188 V C -0.313 175.784 176.094 0.004 0.000 1.065 188 V CA -0.096 62.200 62.300 -0.007 0.000 0.894 188 V CB 1.402 33.215 31.823 -0.017 0.000 1.004 188 V HN 0.583 nan 8.190 nan 0.000 0.424 189 A N 3.449 126.279 122.820 0.017 0.000 2.355 189 A HA 1.017 5.336 4.320 -0.000 0.000 0.317 189 A C -0.267 177.362 177.584 0.076 0.000 1.094 189 A CA -0.246 51.834 52.037 0.071 0.000 0.764 189 A CB 1.778 20.869 19.000 0.151 0.000 1.230 189 A HN 1.381 nan 8.150 nan 0.000 0.448 190 S N 0.604 116.375 115.700 0.119 0.000 2.547 190 S HA 0.868 5.338 4.470 -0.000 0.000 0.270 190 S C -0.815 173.922 174.600 0.230 0.000 1.150 190 S CA -0.599 57.669 58.200 0.113 0.000 0.850 190 S CB 1.112 64.296 63.200 -0.026 0.000 1.118 190 S HN 1.950 nan 8.310 nan 0.000 0.461 191 F N -0.845 119.173 119.950 0.113 0.000 2.711 191 F HA 0.933 5.460 4.527 -0.001 0.000 0.313 191 F C -1.493 174.354 175.800 0.078 0.000 1.141 191 F CA -0.740 57.292 58.000 0.053 0.000 0.941 191 F CB 1.295 40.466 39.000 0.285 0.000 1.349 191 F HN 0.991 nan 8.300 nan 0.000 0.464 192 E N 1.678 121.985 120.200 0.177 0.000 2.400 192 E HA 0.714 5.064 4.350 -0.000 0.000 0.285 192 E C -2.213 174.531 176.600 0.240 0.000 1.005 192 E CA -1.188 55.270 56.400 0.097 0.000 0.816 192 E CB 1.595 31.250 29.700 -0.075 0.000 1.220 192 E HN 1.321 nan 8.360 nan 0.000 0.426 193 A N 1.692 124.642 122.820 0.217 0.000 2.469 193 A HA 0.907 5.227 4.320 -0.000 0.000 0.299 193 A C -0.908 176.767 177.584 0.151 0.000 1.098 193 A CA -0.653 51.508 52.037 0.208 0.000 0.737 193 A CB 2.437 21.441 19.000 0.007 0.000 1.312 193 A HN 0.497 nan 8.150 nan 0.000 0.414 194 T N 1.296 116.008 114.554 0.262 0.000 3.032 194 T HA 0.644 4.994 4.350 -0.000 0.000 0.312 194 T C -1.269 173.650 174.700 0.364 0.000 1.078 194 T CA -0.170 62.044 62.100 0.189 0.000 1.028 194 T CB 0.725 69.701 68.868 0.180 0.000 1.091 194 T HN 1.077 nan 8.240 nan 0.000 0.457 195 F N -0.335 119.689 119.950 0.124 0.000 2.626 195 F HA 0.853 5.380 4.527 -0.001 0.000 0.311 195 F C -0.477 175.387 175.800 0.107 0.000 1.088 195 F CA -1.139 56.980 58.000 0.199 0.000 0.949 195 F CB 1.178 40.300 39.000 0.203 0.000 1.322 195 F HN 0.443 nan 8.300 nan 0.000 0.461 196 T N 1.064 115.772 114.554 0.257 0.000 2.809 196 T HA 0.724 5.073 4.350 -0.000 0.000 0.284 196 T C -0.942 173.867 174.700 0.182 0.000 0.992 196 T CA -0.509 61.569 62.100 -0.037 0.000 0.957 196 T CB 0.953 69.787 68.868 -0.055 0.000 0.942 196 T HN 0.681 nan 8.240 nan 0.000 0.439 197 F N 1.507 121.555 119.950 0.164 0.000 2.541 197 F HA 0.889 5.416 4.527 -0.000 0.000 0.331 197 F C -0.901 175.006 175.800 0.179 0.000 1.057 197 F CA -2.141 55.992 58.000 0.222 0.000 0.975 197 F CB 1.106 40.279 39.000 0.289 0.000 1.246 197 F HN 0.475 nan 8.300 nan 0.000 0.484 198 L N 3.426 124.879 121.223 0.383 0.000 2.485 198 L HA 0.551 4.891 4.340 -0.000 0.000 0.260 198 L C -1.612 175.436 176.870 0.296 0.000 0.998 198 L CA -0.887 54.121 54.840 0.280 0.000 0.883 198 L CB 0.762 42.928 42.059 0.178 0.000 1.196 198 L HN 0.675 nan 8.230 nan 0.000 0.443 199 I N 5.475 126.260 120.570 0.359 0.000 2.312 199 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 199 I C -0.208 176.022 176.117 0.187 0.000 1.008 199 I CA -0.428 61.036 61.300 0.273 0.000 1.226 199 I CB 0.981 39.175 38.000 0.323 0.000 1.371 199 I HN 0.584 nan 8.210 nan 0.000 0.468 200 K N 4.149 124.630 120.400 0.135 0.000 2.507 200 K HA 0.663 4.982 4.320 -0.000 0.000 0.252 200 K C -1.135 175.513 176.600 0.079 0.000 0.943 200 K CA -0.594 55.749 56.287 0.093 0.000 0.808 200 K CB 2.288 34.836 32.500 0.080 0.000 1.142 200 K HN 0.419 nan 8.250 nan 0.000 0.426 201 S N 2.754 118.492 115.700 0.064 0.000 2.513 201 S HA 0.521 4.990 4.470 -0.000 0.000 0.299 201 S C -1.884 172.744 174.600 0.046 0.000 1.087 201 S CA -1.537 56.701 58.200 0.063 0.000 1.012 201 S CB 1.364 64.607 63.200 0.071 0.000 1.044 201 S HN 0.716 nan 8.310 nan 0.000 0.485 202 P HA 0.126 nan 4.420 nan 0.000 0.218 202 P C 0.217 177.536 177.300 0.032 0.000 1.147 202 P CA 0.617 63.739 63.100 0.036 0.000 0.863 202 P CB -0.303 31.420 31.700 0.037 0.000 0.812 203 D N -0.097 120.328 120.400 0.041 0.000 2.370 203 D HA -0.012 4.627 4.640 -0.000 0.000 0.256 203 D C 0.284 176.594 176.300 0.016 0.000 1.197 203 D CA 0.144 54.155 54.000 0.018 0.000 0.922 203 D CB -0.916 39.901 40.800 0.028 0.000 0.911 203 D HN -0.110 nan 8.370 nan 0.000 0.517 204 S N -0.849 114.875 115.700 0.040 0.000 3.350 204 S HA -0.291 4.179 4.470 -0.000 0.000 0.341 204 S C -0.283 174.397 174.600 0.133 0.000 1.176 204 S CA 1.039 59.278 58.200 0.064 0.000 0.972 204 S CB -1.759 61.486 63.200 0.075 0.000 0.953 204 S HN 0.750 nan 8.310 nan 0.000 0.565 205 H N -0.736 118.257 119.070 -0.128 0.000 2.696 205 H HA 0.271 4.827 4.556 -0.000 0.000 0.221 205 H C -2.721 172.621 175.328 0.024 0.000 1.399 205 H CA -1.175 54.788 56.048 -0.141 0.000 1.408 205 H CB 0.674 30.134 29.762 -0.503 0.000 1.853 205 H HN 0.138 nan 8.280 nan 0.000 0.546 206 P HA 0.268 nan 4.420 nan 0.000 0.265 206 P C -0.569 176.877 177.300 0.245 0.000 1.193 206 P CA 0.147 63.334 63.100 0.145 0.000 0.765 206 P CB 1.381 33.127 31.700 0.077 0.000 0.823 207 A N 2.712 125.677 122.820 0.241 0.000 2.517 207 A HA 0.501 4.821 4.320 -0.000 0.000 0.297 207 A C -0.375 177.294 177.584 0.142 0.000 1.050 207 A CA -0.389 51.793 52.037 0.242 0.000 0.694 207 A CB 1.221 20.351 19.000 0.216 0.000 1.277 207 A HN 0.407 nan 8.150 nan 0.000 0.400 208 D N 0.068 120.538 120.400 0.118 0.000 2.348 208 D HA 0.448 5.088 4.640 -0.000 0.000 0.283 208 D C 0.600 176.983 176.300 0.138 0.000 1.096 208 D CA 1.251 55.333 54.000 0.137 0.000 0.863 208 D CB 1.233 42.074 40.800 0.069 0.000 1.465 208 D HN 1.226 nan 8.370 nan 0.000 0.515 209 G N -0.126 108.735 108.800 0.103 0.000 2.337 209 G HA2 0.325 4.284 3.960 -0.000 0.000 0.298 209 G HA3 0.325 4.284 3.960 -0.000 0.000 0.298 209 G C -1.879 173.038 174.900 0.027 0.000 1.335 209 G CA -0.869 44.282 45.100 0.084 0.000 0.875 209 G HN 0.013 nan 8.290 nan 0.000 0.579 210 I N 0.015 120.573 120.570 -0.021 0.000 2.934 210 I HA 0.785 4.954 4.170 -0.000 0.000 0.306 210 I C -0.021 176.056 176.117 -0.067 0.000 1.110 210 I CA -1.023 60.235 61.300 -0.070 0.000 1.019 210 I CB 2.344 40.279 38.000 -0.109 0.000 1.227 210 I HN 1.203 nan 8.210 nan 0.000 0.434 211 A N 3.646 126.423 122.820 -0.071 0.000 2.540 211 A HA 0.596 4.915 4.320 -0.000 0.000 0.297 211 A C -1.658 175.939 177.584 0.021 0.000 1.056 211 A CA -0.388 51.656 52.037 0.012 0.000 0.700 211 A CB 1.271 20.292 19.000 0.036 0.000 1.280 211 A HN 0.522 nan 8.150 nan 0.000 0.398 212 F N 3.354 123.281 119.950 -0.039 0.000 2.394 212 F HA 0.784 5.311 4.527 -0.000 0.000 0.340 212 F C -0.707 175.137 175.800 0.073 0.000 1.105 212 F CA -1.218 56.728 58.000 -0.090 0.000 1.124 212 F CB 0.679 39.728 39.000 0.082 0.000 1.145 212 F HN 0.608 nan 8.300 nan 0.000 0.505 213 F N 5.277 124.668 119.950 -0.932 0.000 2.613 213 F HA 0.790 5.317 4.527 -0.000 0.000 0.310 213 F C -1.939 173.373 175.800 -0.814 0.000 1.085 213 F CA -1.637 55.936 58.000 -0.712 0.000 0.945 213 F CB 1.100 39.853 39.000 -0.411 0.000 1.298 213 F HN 0.291 nan 8.300 nan 0.000 0.455 214 I N 2.619 123.017 120.570 -0.287 0.000 2.465 214 I HA 0.656 4.826 4.170 -0.000 0.000 0.291 214 I C -0.457 175.676 176.117 0.026 0.000 1.014 214 I CA -0.478 60.674 61.300 -0.247 0.000 1.093 214 I CB 2.165 40.014 38.000 -0.251 0.000 1.267 214 I HN 0.970 nan 8.210 nan 0.000 0.431 215 S N 4.310 120.046 115.700 0.060 0.000 2.880 215 S HA 0.478 4.948 4.470 -0.000 0.000 0.308 215 S C -1.170 173.461 174.600 0.051 0.000 1.195 215 S CA -1.094 57.151 58.200 0.075 0.000 0.866 215 S CB 1.354 64.630 63.200 0.126 0.000 1.254 215 S HN 0.651 nan 8.310 nan 0.000 0.571 216 N N 0.373 119.093 118.700 0.034 0.000 2.529 216 N HA 0.262 5.002 4.740 -0.000 0.000 0.278 216 N C 1.177 176.699 175.510 0.019 0.000 1.146 216 N CA -0.575 52.494 53.050 0.031 0.000 0.980 216 N CB 0.875 39.370 38.487 0.013 0.000 1.124 216 N HN 0.660 nan 8.380 nan 0.000 0.458 217 I N 0.315 120.895 120.570 0.016 0.000 2.181 217 I HA -0.346 3.823 4.170 -0.000 0.000 0.247 217 I C 1.267 177.359 176.117 -0.042 0.000 1.081 217 I CA 1.788 63.079 61.300 -0.015 0.000 1.340 217 I CB -0.425 37.556 38.000 -0.032 0.000 1.036 217 I HN 0.654 nan 8.210 nan 0.000 0.417 218 D N 0.156 120.531 120.400 -0.040 0.000 2.370 218 D HA 0.023 4.662 4.640 -0.000 0.000 0.230 218 D C 0.667 176.940 176.300 -0.045 0.000 1.143 218 D CA -0.047 53.923 54.000 -0.050 0.000 0.834 218 D CB -0.109 40.660 40.800 -0.052 0.000 0.944 218 D HN 0.020 nan 8.370 nan 0.000 0.504 219 S N 0.076 115.756 115.700 -0.033 0.000 2.566 219 S HA 0.349 4.819 4.470 -0.000 0.000 0.280 219 S C -0.000 174.560 174.600 -0.066 0.000 1.343 219 S CA -0.126 58.041 58.200 -0.054 0.000 1.036 219 S CB 0.261 63.438 63.200 -0.038 0.000 0.866 219 S HN 0.496 nan 8.310 nan 0.000 0.526 220 S N 2.560 118.196 115.700 -0.107 0.000 2.565 220 S HA 0.451 4.921 4.470 -0.000 0.000 0.269 220 S C -0.771 173.744 174.600 -0.142 0.000 1.153 220 S CA -1.013 57.126 58.200 -0.102 0.000 0.835 220 S CB 0.353 63.510 63.200 -0.073 0.000 1.122 220 S HN 0.672 nan 8.310 nan 0.000 0.462 221 I N 2.200 122.694 120.570 -0.128 0.000 2.752 221 I HA 0.126 4.296 4.170 -0.000 0.000 0.286 221 I C -2.072 173.976 176.117 -0.114 0.000 1.180 221 I CA -0.923 60.294 61.300 -0.139 0.000 1.404 221 I CB -0.452 37.485 38.000 -0.105 0.000 1.389 221 I HN 0.420 nan 8.210 nan 0.000 0.549 222 P HA 0.119 nan 4.420 nan 0.000 0.273 222 P C -0.518 176.743 177.300 -0.064 0.000 1.250 222 P CA -0.331 62.717 63.100 -0.087 0.000 0.793 222 P CB 0.555 32.204 31.700 -0.086 0.000 1.011 223 S N 0.031 115.703 115.700 -0.046 0.000 2.545 223 S HA 0.414 4.883 4.470 -0.000 0.000 0.275 223 S C 1.098 175.679 174.600 -0.033 0.000 1.299 223 S CA 0.577 58.754 58.200 -0.038 0.000 1.048 223 S CB 0.033 63.214 63.200 -0.032 0.000 0.938 223 S HN 0.877 nan 8.310 nan 0.000 0.496 224 G N 2.060 110.840 108.800 -0.034 0.000 2.258 224 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.274 224 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.274 224 G C 0.730 175.613 174.900 -0.028 0.000 1.021 224 G CA 0.606 45.687 45.100 -0.031 0.000 0.798 224 G HN 0.913 nan 8.290 nan 0.000 0.507 225 S N -1.372 114.307 115.700 -0.035 0.000 2.527 225 S HA 0.228 4.697 4.470 -0.000 0.000 0.222 225 S C 1.344 175.924 174.600 -0.033 0.000 0.985 225 S CA 1.137 59.319 58.200 -0.031 0.000 0.921 225 S CB 0.267 63.431 63.200 -0.061 0.000 0.772 225 S HN 1.365 nan 8.310 nan 0.000 0.529 226 T N 1.259 115.788 114.554 -0.040 0.000 2.855 226 T HA 0.443 4.793 4.350 -0.000 0.000 0.322 226 T C 1.145 175.822 174.700 -0.039 0.000 1.088 226 T CA 1.043 63.119 62.100 -0.041 0.000 1.104 226 T CB -0.324 68.518 68.868 -0.044 0.000 0.996 226 T HN 1.261 nan 8.240 nan 0.000 0.549 227 G N 4.180 112.956 108.800 -0.041 0.000 2.498 227 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 227 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 227 G C 0.515 175.402 174.900 -0.022 0.000 1.170 227 G CA 0.683 45.752 45.100 -0.053 0.000 0.944 227 G HN 1.217 nan 8.290 nan 0.000 0.567 228 R N 0.845 121.333 120.500 -0.019 0.000 2.341 228 R HA 0.279 4.619 4.340 -0.000 0.000 0.213 228 R C 2.105 178.434 176.300 0.049 0.000 1.082 228 R CA 1.891 58.008 56.100 0.028 0.000 1.017 228 R CB -0.471 29.852 30.300 0.037 0.000 0.860 228 R HN 0.476 nan 8.270 nan 0.000 0.473 229 L N 0.683 121.931 121.223 0.041 0.000 2.607 229 L HA 0.286 4.626 4.340 -0.000 0.000 0.228 229 L C 0.176 177.100 176.870 0.091 0.000 1.123 229 L CA -0.158 54.736 54.840 0.090 0.000 0.890 229 L CB -0.195 41.914 42.059 0.083 0.000 1.103 229 L HN 0.209 nan 8.230 nan 0.000 0.468 230 L N 0.802 122.048 121.223 0.038 0.000 3.839 230 L HA -0.284 4.056 4.340 -0.000 0.000 0.416 230 L C 1.183 178.008 176.870 -0.076 0.000 1.195 230 L CA 0.446 55.284 54.840 -0.002 0.000 0.946 230 L CB -2.387 39.688 42.059 0.026 0.000 1.891 230 L HN 0.568 nan 8.230 nan 0.000 0.963 231 G N -0.836 107.915 108.800 -0.083 0.000 2.296 231 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.282 231 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.282 231 G C 0.716 175.454 174.900 -0.270 0.000 1.014 231 G CA 0.739 45.752 45.100 -0.144 0.000 0.812 231 G HN 0.518 nan 8.290 nan 0.000 0.508 232 L N -2.921 118.125 121.223 -0.295 0.000 2.730 232 L HA 0.452 4.791 4.340 -0.000 0.000 0.236 232 L C 0.592 177.048 176.870 -0.690 0.000 1.061 232 L CA 0.073 54.548 54.840 -0.608 0.000 0.898 232 L CB 0.322 41.914 42.059 -0.777 0.000 1.270 232 L HN 0.142 nan 8.230 nan 0.000 0.500 233 F N 0.355 120.224 119.950 -0.135 0.000 2.538 233 F HA 0.407 4.934 4.527 -0.000 0.000 0.325 233 F C -1.648 174.104 175.800 -0.080 0.000 1.066 233 F CA -1.855 56.086 58.000 -0.098 0.000 0.946 233 F CB 0.886 39.842 39.000 -0.073 0.000 1.199 233 F HN -0.278 nan 8.300 nan 0.000 0.473 234 P HA 0.082 nan 4.420 nan 0.000 0.245 234 P C -1.077 176.251 177.300 0.046 0.000 1.203 234 P CA 0.705 63.835 63.100 0.051 0.000 0.792 234 P CB 0.342 32.059 31.700 0.029 0.000 0.997 235 D N -1.956 118.482 120.400 0.064 0.000 2.710 235 D HA 0.387 5.026 4.640 -0.000 0.000 0.276 235 D C -0.955 175.333 176.300 -0.021 0.000 1.267 235 D CA -0.933 53.077 54.000 0.016 0.000 0.772 235 D CB 0.022 40.824 40.800 0.003 0.000 1.299 235 D HN -0.167 nan 8.370 nan 0.000 0.421 236 A N 0.472 123.265 122.820 -0.044 0.000 3.163 236 A HA 0.361 4.681 4.320 -0.000 0.000 0.283 236 A C -0.364 177.163 177.584 -0.096 0.000 1.412 236 A CA -0.456 51.530 52.037 -0.084 0.000 1.053 236 A CB -1.403 17.565 19.000 -0.053 0.000 1.082 236 A HN 0.452 nan 8.150 nan 0.000 0.639 237 N N 0.000 118.639 118.700 -0.102 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 52.998 53.050 -0.086 0.000 0.885 237 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667