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 1vln_1_A 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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 D N 0.717 121.107 120.400 -0.016 0.000 2.294 2 D HA 0.592 5.123 4.640 -0.182 0.000 0.250 2 D C -0.546 175.756 176.300 0.003 0.000 1.058 2 D CA 0.267 54.254 54.000 -0.021 0.000 0.950 2 D CB 1.273 42.029 40.800 -0.073 0.000 1.158 2 D HN 0.361 nan 8.370 nan 0.000 0.453 3 T N 1.479 116.045 114.554 0.021 0.000 2.756 3 T HA 0.424 4.664 4.350 -0.182 0.000 0.290 3 T C -0.056 174.667 174.700 0.040 0.000 0.985 3 T CA -0.531 61.600 62.100 0.051 0.000 0.955 3 T CB 0.439 69.354 68.868 0.077 0.000 0.930 3 T HN 0.109 nan 8.240 nan 0.000 0.451 4 I N 3.973 124.571 120.570 0.048 0.000 2.436 4 I HA 0.455 4.516 4.170 -0.182 0.000 0.289 4 I C -0.442 175.745 176.117 0.116 0.000 1.010 4 I CA -0.831 60.481 61.300 0.021 0.000 1.098 4 I CB 1.935 39.826 38.000 -0.180 0.000 1.266 4 I HN 0.304 nan 8.210 nan 0.000 0.434 5 V N 5.604 125.587 119.914 0.117 0.000 2.444 5 V HA 0.846 4.856 4.120 -0.182 0.000 0.294 5 V C 0.022 176.217 176.094 0.168 0.000 1.022 5 V CA -0.355 62.039 62.300 0.157 0.000 0.850 5 V CB 1.745 33.656 31.823 0.146 0.000 0.992 5 V HN 0.914 nan 8.190 nan 0.000 0.426 6 A N 4.426 127.374 122.820 0.212 0.000 2.566 6 A HA 0.923 5.134 4.320 -0.182 0.000 0.292 6 A C -1.473 176.264 177.584 0.255 0.000 1.112 6 A CA -0.593 51.578 52.037 0.224 0.000 0.707 6 A CB 2.297 21.407 19.000 0.184 0.000 1.302 6 A HN 0.599 nan 8.150 nan 0.000 0.409 7 V N 2.271 122.361 119.914 0.293 0.000 2.349 7 V HA 0.361 4.372 4.120 -0.182 0.000 0.284 7 V C -0.146 176.051 176.094 0.172 0.000 1.014 7 V CA -0.379 62.069 62.300 0.248 0.000 0.826 7 V CB 1.029 33.042 31.823 0.316 0.000 1.009 7 V HN 0.997 nan 8.190 nan 0.000 0.431 8 E N 5.187 125.448 120.200 0.101 0.000 2.277 8 E HA 0.642 4.882 4.350 -0.182 0.000 0.274 8 E C -1.247 175.304 176.600 -0.082 0.000 1.022 8 E CA -0.915 55.507 56.400 0.036 0.000 0.853 8 E CB 1.823 31.556 29.700 0.056 0.000 1.086 8 E HN 0.363 nan 8.360 nan 0.000 0.397 9 L N 2.927 124.057 121.223 -0.154 0.000 2.435 9 L HA 0.219 4.449 4.340 -0.182 0.000 0.253 9 L C -0.820 176.013 176.870 -0.062 0.000 1.087 9 L CA -0.331 54.289 54.840 -0.367 0.000 0.950 9 L CB 0.832 42.530 42.059 -0.602 0.000 1.304 9 L HN 0.601 nan 8.230 nan 0.000 0.453 10 D N 0.561 120.915 120.400 -0.075 0.000 2.365 10 D HA 0.097 4.628 4.640 -0.182 0.000 0.237 10 D C 1.309 177.683 176.300 0.124 0.000 1.190 10 D CA 0.081 54.032 54.000 -0.081 0.000 0.867 10 D CB 1.218 41.738 40.800 -0.468 0.000 1.050 10 D HN 0.536 nan 8.370 nan 0.000 0.491 11 T N 1.091 115.810 114.554 0.275 0.000 3.113 11 T HA 0.016 4.257 4.350 -0.182 0.000 0.256 11 T C 0.449 175.376 174.700 0.378 0.000 1.131 11 T CA 0.141 62.416 62.100 0.292 0.000 1.074 11 T CB -0.175 68.837 68.868 0.241 0.000 0.944 11 T HN 0.344 nan 8.240 nan 0.000 0.516 12 Y N 2.241 122.673 120.300 0.221 0.000 2.421 12 Y HA 0.488 4.928 4.550 -0.183 0.000 0.339 12 Y C -2.969 173.013 175.900 0.137 0.000 0.996 12 Y CA -2.765 55.452 58.100 0.195 0.000 1.046 12 Y CB 2.428 40.988 38.460 0.167 0.000 1.226 12 Y HN -0.120 nan 8.280 nan 0.000 0.445 13 P HA 0.225 nan 4.420 nan 0.000 0.283 13 P C -1.510 175.602 177.300 -0.314 0.000 1.412 13 P CA -0.260 62.616 63.100 -0.373 0.000 0.912 13 P CB 0.260 31.715 31.700 -0.408 0.000 1.132 14 N N 1.569 120.275 118.700 0.010 0.000 3.083 14 N HA 0.059 4.690 4.740 -0.182 0.000 0.260 14 N C 1.500 177.009 175.510 -0.002 0.000 1.163 14 N CA -0.250 52.858 53.050 0.096 0.000 1.060 14 N CB 0.132 38.722 38.487 0.172 0.000 1.345 14 N HN 0.331 nan 8.380 nan 0.000 0.515 15 T N -2.604 111.911 114.554 -0.064 0.000 2.929 15 T HA -0.228 4.013 4.350 -0.182 0.000 0.271 15 T C 1.324 175.993 174.700 -0.051 0.000 1.085 15 T CA 1.035 63.081 62.100 -0.090 0.000 1.125 15 T CB -0.141 68.659 68.868 -0.114 0.000 0.874 15 T HN 0.449 nan 8.240 nan 0.000 0.494 16 D N 2.315 122.705 120.400 -0.018 0.000 2.378 16 D HA -0.070 4.461 4.640 -0.182 0.000 0.227 16 D C 1.490 177.782 176.300 -0.013 0.000 1.012 16 D CA 0.456 54.450 54.000 -0.010 0.000 0.905 16 D CB -0.410 40.396 40.800 0.009 0.000 0.895 16 D HN 0.805 nan 8.370 nan 0.000 0.532 17 I N -5.992 114.568 120.570 -0.017 0.000 3.994 17 I HA 0.586 4.647 4.170 -0.182 0.000 0.323 17 I C 1.100 177.190 176.117 -0.045 0.000 1.501 17 I CA -0.180 61.105 61.300 -0.025 0.000 1.112 17 I CB 1.059 39.052 38.000 -0.013 0.000 1.254 17 I HN 0.009 nan 8.210 nan 0.000 0.495 18 G N 0.794 109.558 108.800 -0.059 0.000 2.278 18 G HA2 -0.228 3.622 3.960 -0.182 0.000 0.210 18 G HA3 -0.228 3.622 3.960 -0.182 0.000 0.210 18 G C -0.257 174.565 174.900 -0.130 0.000 1.000 18 G CA -0.049 45.000 45.100 -0.084 0.000 0.635 18 G HN 0.422 nan 8.290 nan 0.000 0.495 19 D N 3.501 123.830 120.400 -0.119 0.000 2.531 19 D HA 0.364 4.894 4.640 -0.182 0.000 0.239 19 D C -1.338 174.730 176.300 -0.386 0.000 1.144 19 D CA -0.407 53.460 54.000 -0.221 0.000 0.869 19 D CB 1.196 41.963 40.800 -0.054 0.000 1.160 19 D HN 0.279 nan 8.370 nan 0.000 0.484 20 P HA -0.008 nan 4.420 nan 0.000 0.272 20 P C -0.144 176.688 177.300 -0.780 0.000 1.240 20 P CA -0.442 62.229 63.100 -0.715 0.000 0.791 20 P CB 0.622 31.762 31.700 -0.932 0.000 0.978 21 S N 1.721 117.010 115.700 -0.685 0.000 4.183 21 S HA 0.327 4.688 4.470 -0.182 0.000 0.195 21 S C -0.968 173.435 174.600 -0.328 0.000 1.421 21 S CA -0.289 57.657 58.200 -0.423 0.000 0.920 21 S CB -2.087 60.994 63.200 -0.199 0.000 1.525 21 S HN 0.382 nan 8.310 nan 0.000 0.447 22 Y N -1.692 118.591 120.300 -0.029 0.000 2.823 22 Y HA 0.400 4.841 4.550 -0.183 0.000 0.377 22 Y C -3.551 172.480 175.900 0.218 0.000 1.158 22 Y CA -2.477 55.654 58.100 0.051 0.000 1.269 22 Y CB -0.452 38.036 38.460 0.047 0.000 1.444 22 Y HN 0.038 nan 8.280 nan 0.000 0.497 23 P HA 0.199 nan 4.420 nan 0.000 0.267 23 P C -0.690 177.032 177.300 0.703 0.000 1.200 23 P CA 0.878 64.243 63.100 0.443 0.000 0.772 23 P CB 0.264 32.051 31.700 0.144 0.000 0.855 24 H N 0.879 120.268 119.070 0.532 0.000 2.960 24 H HA 0.549 4.996 4.556 -0.182 0.000 0.323 24 H C -1.402 174.127 175.328 0.335 0.000 1.326 24 H CA -0.988 55.347 56.048 0.479 0.000 1.124 24 H CB 0.950 30.918 29.762 0.343 0.000 1.853 24 H HN 0.300 nan 8.280 nan 0.000 0.536 25 I N 0.669 121.397 120.570 0.263 0.000 2.433 25 I HA 0.670 4.731 4.170 -0.182 0.000 0.292 25 I C -0.639 175.556 176.117 0.130 0.000 1.001 25 I CA -0.348 60.968 61.300 0.025 0.000 1.119 25 I CB 1.504 39.444 38.000 -0.099 0.000 1.289 25 I HN 0.884 nan 8.210 nan 0.000 0.438 26 G N 7.010 115.863 108.800 0.089 0.000 2.690 26 G HA2 0.605 4.455 3.960 -0.182 0.000 0.291 26 G HA3 0.605 4.455 3.960 -0.182 0.000 0.291 26 G C -1.653 173.295 174.900 0.079 0.000 1.403 26 G CA -0.607 44.559 45.100 0.109 0.000 0.864 26 G HN 0.532 nan 8.290 nan 0.000 0.480 27 I N 1.458 122.054 120.570 0.042 0.000 2.354 27 I HA 0.253 4.314 4.170 -0.182 0.000 0.286 27 I C -1.098 175.013 176.117 -0.011 0.000 1.007 27 I CA -0.727 60.602 61.300 0.047 0.000 1.167 27 I CB 1.793 39.824 38.000 0.051 0.000 1.320 27 I HN 0.197 nan 8.210 nan 0.000 0.458 28 D N 7.933 128.377 120.400 0.072 0.000 2.329 28 D HA 0.385 4.916 4.640 -0.182 0.000 0.232 28 D C -0.243 176.130 176.300 0.122 0.000 1.088 28 D CA -0.154 53.887 54.000 0.068 0.000 0.835 28 D CB 2.045 42.947 40.800 0.170 0.000 1.078 28 D HN 0.173 nan 8.370 nan 0.000 0.495 29 I N 2.753 123.360 120.570 0.062 0.000 2.388 29 I HA 0.119 4.180 4.170 -0.182 0.000 0.281 29 I C 0.950 177.132 176.117 0.109 0.000 1.046 29 I CA -0.412 60.956 61.300 0.114 0.000 1.187 29 I CB 0.586 38.658 38.000 0.120 0.000 1.351 29 I HN 0.434 nan 8.210 nan 0.000 0.472 30 K N 1.419 121.935 120.400 0.192 0.000 3.495 30 K HA -0.209 4.002 4.320 -0.182 0.000 0.315 30 K C 0.459 177.147 176.600 0.147 0.000 1.301 30 K CA 1.224 57.639 56.287 0.212 0.000 0.985 30 K CB -0.824 31.752 32.500 0.127 0.000 1.244 30 K HN 0.601 nan 8.250 nan 0.000 0.433 31 S N -0.691 114.966 115.700 -0.072 0.000 2.564 31 S HA 0.421 4.781 4.470 -0.182 0.000 0.274 31 S C 0.325 174.387 174.600 -0.895 0.000 1.124 31 S CA -0.377 57.584 58.200 -0.399 0.000 0.869 31 S CB 2.470 65.547 63.200 -0.205 0.000 1.105 31 S HN 0.051 nan 8.310 nan 0.000 0.472 32 V N 3.273 122.518 119.914 -1.114 0.000 2.871 32 V HA 0.230 4.241 4.120 -0.182 0.000 0.256 32 V C 0.802 176.667 176.094 -0.381 0.000 1.082 32 V CA 1.067 62.788 62.300 -0.965 0.000 1.105 32 V CB -0.435 31.008 31.823 -0.633 0.000 0.713 32 V HN 0.726 nan 8.190 nan 0.000 0.473 33 R N 1.602 121.929 120.500 -0.288 0.000 2.272 33 R HA 0.261 4.492 4.340 -0.182 0.000 0.334 33 R C 0.513 176.728 176.300 -0.142 0.000 1.117 33 R CA -0.059 55.945 56.100 -0.159 0.000 0.966 33 R CB 0.389 30.613 30.300 -0.127 0.000 1.049 33 R HN 0.334 nan 8.270 nan 0.000 0.477 34 S N 2.660 118.303 115.700 -0.095 0.000 2.553 34 S HA -0.064 4.296 4.470 -0.182 0.000 0.293 34 S C 1.241 175.759 174.600 -0.136 0.000 1.296 34 S CA -0.062 58.087 58.200 -0.084 0.000 1.046 34 S CB 0.599 63.796 63.200 -0.005 0.000 0.810 34 S HN 0.480 nan 8.310 nan 0.000 0.505 35 K N 1.227 121.486 120.400 -0.235 0.000 2.167 35 K HA 0.140 4.350 4.320 -0.182 0.000 0.203 35 K C 0.616 177.035 176.600 -0.302 0.000 1.052 35 K CA 1.013 57.072 56.287 -0.381 0.000 0.956 35 K CB 0.013 31.982 32.500 -0.885 0.000 0.735 35 K HN 0.603 nan 8.250 nan 0.000 0.451 36 K N 0.275 120.542 120.400 -0.221 0.000 2.557 36 K HA 0.173 4.384 4.320 -0.182 0.000 0.261 36 K C -1.319 175.285 176.600 0.007 0.000 0.932 36 K CA -0.311 55.939 56.287 -0.062 0.000 0.829 36 K CB 1.752 34.258 32.500 0.009 0.000 1.358 36 K HN 0.030 nan 8.250 nan 0.000 0.430 37 T N -0.712 113.879 114.554 0.061 0.000 2.838 37 T HA 0.921 5.161 4.350 -0.182 0.000 0.292 37 T C -1.076 173.718 174.700 0.156 0.000 1.113 37 T CA -0.904 61.273 62.100 0.129 0.000 1.008 37 T CB 1.826 70.776 68.868 0.137 0.000 1.259 37 T HN 0.663 nan 8.240 nan 0.000 0.520 38 A N 0.670 123.622 122.820 0.221 0.000 2.549 38 A HA 0.737 4.948 4.320 -0.182 0.000 0.297 38 A C -0.659 177.108 177.584 0.306 0.000 1.061 38 A CA -1.023 51.138 52.037 0.207 0.000 0.690 38 A CB 1.544 20.632 19.000 0.146 0.000 1.287 38 A HN 1.039 nan 8.150 nan 0.000 0.402 39 K N 0.675 121.194 120.400 0.198 0.000 2.401 39 K HA 0.238 4.448 4.320 -0.182 0.000 0.278 39 K C -1.240 175.521 176.600 0.267 0.000 1.018 39 K CA 0.060 56.406 56.287 0.098 0.000 0.981 39 K CB 0.476 32.752 32.500 -0.373 0.000 0.933 39 K HN 0.650 nan 8.250 nan 0.000 0.477 40 W N 5.104 126.485 121.300 0.135 0.000 2.499 40 W HA 0.306 4.858 4.660 -0.180 0.000 0.320 40 W C -1.315 175.288 176.519 0.140 0.000 1.010 40 W CA -1.115 56.315 57.345 0.142 0.000 1.267 40 W CB 0.360 29.920 29.460 0.166 0.000 1.316 40 W HN 0.580 nan 8.180 nan 0.000 0.431 41 N N 6.476 125.186 118.700 0.017 0.000 2.819 41 N HA 0.018 4.648 4.740 -0.182 0.000 0.284 41 N C 0.672 175.934 175.510 -0.414 0.000 1.196 41 N CA -0.209 52.743 53.050 -0.163 0.000 1.114 41 N CB 0.294 38.754 38.487 -0.044 0.000 1.437 41 N HN 0.309 nan 8.380 nan 0.000 0.518 42 M N 1.511 120.567 119.600 -0.907 0.000 2.250 42 M HA -0.046 4.325 4.480 -0.182 0.000 0.337 42 M C -0.400 175.611 176.300 -0.482 0.000 1.161 42 M CA 0.819 55.516 55.300 -1.006 0.000 1.088 42 M CB 0.398 32.218 32.600 -1.302 0.000 1.639 42 M HN 0.422 nan 8.290 nan 0.000 0.447 43 Q N 3.678 123.208 119.800 -0.449 0.000 2.413 43 Q HA 0.229 4.460 4.340 -0.182 0.000 0.258 43 Q C -0.783 175.060 176.000 -0.261 0.000 1.037 43 Q CA -0.612 54.891 55.803 -0.501 0.000 0.764 43 Q CB 0.901 29.082 28.738 -0.927 0.000 1.217 43 Q HN 0.584 nan 8.270 nan 0.000 0.490 44 N N 1.055 119.649 118.700 -0.177 0.000 2.411 44 N HA -0.004 4.626 4.740 -0.182 0.000 0.261 44 N C 0.945 176.421 175.510 -0.056 0.000 1.248 44 N CA 1.954 54.953 53.050 -0.085 0.000 0.885 44 N CB 0.570 39.001 38.487 -0.094 0.000 1.062 44 N HN 0.883 nan 8.380 nan 0.000 0.471 45 G N 2.225 111.027 108.800 0.005 0.000 2.195 45 G HA2 -0.223 3.627 3.960 -0.182 0.000 0.246 45 G HA3 -0.223 3.627 3.960 -0.182 0.000 0.246 45 G C -0.147 174.766 174.900 0.021 0.000 0.984 45 G CA 0.150 45.258 45.100 0.014 0.000 0.633 45 G HN 0.587 nan 8.290 nan 0.000 0.525 46 K N 0.540 120.950 120.400 0.017 0.000 2.123 46 K HA 0.660 4.871 4.320 -0.182 0.000 0.259 46 K C 0.309 177.003 176.600 0.156 0.000 0.960 46 K CA -0.772 55.543 56.287 0.046 0.000 0.872 46 K CB 2.214 34.668 32.500 -0.077 0.000 1.079 46 K HN 0.109 nan 8.250 nan 0.000 0.440 47 V N 2.010 121.977 119.914 0.088 0.000 2.508 47 V HA 0.319 4.330 4.120 -0.182 0.000 0.281 47 V C 0.921 176.937 176.094 -0.129 0.000 1.041 47 V CA -0.160 62.109 62.300 -0.052 0.000 1.016 47 V CB 0.879 32.681 31.823 -0.036 0.000 0.984 47 V HN 0.874 nan 8.190 nan 0.000 0.478 48 G N 3.304 111.682 108.800 -0.704 0.000 2.735 48 G HA2 0.709 4.559 3.960 -0.182 0.000 0.301 48 G HA3 0.709 4.559 3.960 -0.182 0.000 0.301 48 G C -0.798 173.567 174.900 -0.892 0.000 1.279 48 G CA -0.475 44.024 45.100 -1.001 0.000 1.019 48 G HN 0.573 nan 8.290 nan 0.000 0.497 49 T N -0.484 113.765 114.554 -0.509 0.000 2.916 49 T HA 0.673 4.914 4.350 -0.182 0.000 0.298 49 T C -0.539 173.965 174.700 -0.328 0.000 1.031 49 T CA -0.033 61.858 62.100 -0.347 0.000 0.993 49 T CB 1.661 70.378 68.868 -0.252 0.000 1.045 49 T HN 1.016 nan 8.240 nan 0.000 0.454 50 A N 2.825 125.294 122.820 -0.584 0.000 2.365 50 A HA 0.819 5.030 4.320 -0.182 0.000 0.318 50 A C -1.163 176.019 177.584 -0.670 0.000 1.091 50 A CA -0.699 50.962 52.037 -0.626 0.000 0.763 50 A CB 1.052 19.457 19.000 -0.991 0.000 1.248 50 A HN 0.912 nan 8.150 nan 0.000 0.442 51 H N 1.397 120.347 119.070 -0.200 0.000 2.689 51 H HA 0.490 4.934 4.556 -0.187 0.000 0.346 51 H C -1.554 173.723 175.328 -0.084 0.000 1.037 51 H CA -0.285 55.696 56.048 -0.112 0.000 1.234 51 H CB 1.677 31.389 29.762 -0.084 0.000 1.572 51 H HN 0.479 nan 8.280 nan 0.000 0.524 52 I N 4.803 125.394 120.570 0.035 0.000 2.433 52 I HA 0.313 4.374 4.170 -0.182 0.000 0.292 52 I C 0.162 176.282 176.117 0.006 0.000 1.001 52 I CA -0.446 60.875 61.300 0.036 0.000 1.119 52 I CB 1.643 39.646 38.000 0.004 0.000 1.289 52 I HN 0.400 nan 8.210 nan 0.000 0.438 53 I N 3.414 123.947 120.570 -0.062 0.000 2.828 53 I HA 0.702 4.762 4.170 -0.182 0.000 0.302 53 I C -1.531 174.403 176.117 -0.305 0.000 1.101 53 I CA -1.124 60.048 61.300 -0.213 0.000 1.031 53 I CB 2.390 40.305 38.000 -0.141 0.000 1.231 53 I HN 0.576 nan 8.210 nan 0.000 0.427 54 Y N 3.763 123.659 120.300 -0.674 0.000 2.521 54 Y HA 0.512 4.950 4.550 -0.186 0.000 0.328 54 Y C -2.006 173.663 175.900 -0.385 0.000 1.151 54 Y CA -0.759 57.006 58.100 -0.559 0.000 1.054 54 Y CB 1.870 39.862 38.460 -0.780 0.000 1.338 54 Y HN 0.937 nan 8.280 nan 0.000 0.453 55 N N 0.365 118.562 118.700 -0.839 0.000 2.331 55 N HA 0.302 4.933 4.740 -0.182 0.000 0.280 55 N C -0.507 174.606 175.510 -0.660 0.000 1.155 55 N CA -0.232 52.514 53.050 -0.506 0.000 0.822 55 N CB 1.684 39.995 38.487 -0.293 0.000 1.619 55 N HN 0.473 nan 8.380 nan 0.000 0.476 56 S N -0.104 115.441 115.700 -0.259 0.000 2.515 56 S HA -0.066 4.295 4.470 -0.182 0.000 0.231 56 S C 1.236 175.744 174.600 -0.154 0.000 0.987 56 S CA 0.779 58.895 58.200 -0.141 0.000 0.936 56 S CB -0.554 62.660 63.200 0.022 0.000 0.766 56 S HN 0.377 nan 8.310 nan 0.000 0.528 57 V N 2.428 122.237 119.914 -0.174 0.000 2.255 57 V HA -0.098 3.913 4.120 -0.182 0.000 0.243 57 V C 2.381 178.384 176.094 -0.153 0.000 1.038 57 V CA 1.991 64.210 62.300 -0.135 0.000 1.008 57 V CB -0.663 31.086 31.823 -0.122 0.000 0.645 57 V HN 0.450 nan 8.190 nan 0.000 0.449 58 D N -0.471 119.805 120.400 -0.206 0.000 2.213 58 D HA -0.008 4.522 4.640 -0.182 0.000 0.205 58 D C 0.914 177.085 176.300 -0.216 0.000 0.961 58 D CA 0.366 54.251 54.000 -0.193 0.000 0.853 58 D CB -0.088 40.596 40.800 -0.194 0.000 0.967 58 D HN 0.429 nan 8.370 nan 0.000 0.496 59 K N 0.154 120.347 120.400 -0.345 0.000 3.096 59 K HA -0.214 3.996 4.320 -0.182 0.000 0.266 59 K C 0.168 176.679 176.600 -0.148 0.000 1.043 59 K CA 0.302 56.417 56.287 -0.286 0.000 0.758 59 K CB -1.173 31.270 32.500 -0.095 0.000 1.260 59 K HN 0.129 nan 8.250 nan 0.000 0.481 60 R N 1.186 121.545 120.500 -0.235 0.000 2.561 60 R HA 0.441 4.672 4.340 -0.182 0.000 0.297 60 R C -1.431 174.912 176.300 0.071 0.000 0.969 60 R CA -0.934 55.137 56.100 -0.047 0.000 0.879 60 R CB 1.048 31.301 30.300 -0.077 0.000 1.178 60 R HN 0.113 nan 8.270 nan 0.000 0.445 61 L N 3.000 124.374 121.223 0.252 0.000 2.272 61 L HA 0.475 4.706 4.340 -0.182 0.000 0.289 61 L C -1.203 175.779 176.870 0.186 0.000 1.032 61 L CA 0.316 55.336 54.840 0.301 0.000 0.810 61 L CB 1.740 44.023 42.059 0.373 0.000 1.205 61 L HN 0.575 nan 8.230 nan 0.000 0.422 62 S N 3.235 119.001 115.700 0.111 0.000 2.600 62 S HA 0.982 5.343 4.470 -0.182 0.000 0.300 62 S C -0.900 173.745 174.600 0.074 0.000 1.087 62 S CA -0.386 57.862 58.200 0.079 0.000 0.965 62 S CB 1.886 65.101 63.200 0.025 0.000 1.089 62 S HN 0.908 nan 8.310 nan 0.000 0.496 63 A N 1.314 124.172 122.820 0.062 0.000 2.520 63 A HA 0.796 5.006 4.320 -0.182 0.000 0.298 63 A C -1.579 176.015 177.584 0.018 0.000 1.051 63 A CA -0.580 51.483 52.037 0.043 0.000 0.690 63 A CB 1.287 20.317 19.000 0.051 0.000 1.281 63 A HN 0.597 nan 8.150 nan 0.000 0.402 64 V N 1.525 121.445 119.914 0.011 0.000 2.709 64 V HA 0.648 4.659 4.120 -0.182 0.000 0.308 64 V C -0.712 175.369 176.094 -0.023 0.000 1.062 64 V CA -0.554 61.752 62.300 0.010 0.000 0.901 64 V CB 1.832 33.673 31.823 0.031 0.000 1.003 64 V HN 0.781 nan 8.190 nan 0.000 0.425 65 V N 3.693 123.570 119.914 -0.062 0.000 2.588 65 V HA 0.872 4.883 4.120 -0.182 0.000 0.304 65 V C -0.145 175.930 176.094 -0.032 0.000 1.042 65 V CA -0.224 61.997 62.300 -0.133 0.000 0.877 65 V CB 1.977 33.579 31.823 -0.368 0.000 0.996 65 V HN 1.084 nan 8.190 nan 0.000 0.425 66 S N 3.693 119.340 115.700 -0.089 0.000 2.656 66 S HA 0.850 5.211 4.470 -0.182 0.000 0.273 66 S C -1.754 172.694 174.600 -0.254 0.000 1.168 66 S CA -0.822 57.351 58.200 -0.044 0.000 0.817 66 S CB 1.916 65.146 63.200 0.049 0.000 1.146 66 S HN 0.413 nan 8.310 nan 0.000 0.475 67 Y N -0.138 120.217 120.300 0.092 0.000 2.477 67 Y HA 0.600 5.041 4.550 -0.180 0.000 0.347 67 Y C -2.716 173.204 175.900 0.032 0.000 0.981 67 Y CA -2.104 56.021 58.100 0.042 0.000 1.033 67 Y CB 1.636 40.127 38.460 0.052 0.000 1.245 67 Y HN 0.475 nan 8.280 nan 0.000 0.455 68 P HA 0.073 nan 4.420 nan 0.000 0.265 68 P C -0.430 176.925 177.300 0.092 0.000 1.193 68 P CA 0.729 63.888 63.100 0.099 0.000 0.765 68 P CB 0.266 32.009 31.700 0.071 0.000 0.823 69 N N -0.963 117.778 118.700 0.069 0.000 2.828 69 N HA -0.204 4.427 4.740 -0.182 0.000 0.248 69 N C -0.104 175.442 175.510 0.059 0.000 1.044 69 N CA 1.025 54.106 53.050 0.052 0.000 0.851 69 N CB -1.288 37.220 38.487 0.036 0.000 1.136 69 N HN 0.538 nan 8.380 nan 0.000 0.572 70 A N -0.695 122.181 122.820 0.093 0.000 2.389 70 A HA 0.672 4.883 4.320 -0.182 0.000 0.293 70 A C -0.333 177.317 177.584 0.111 0.000 1.186 70 A CA -0.549 51.548 52.037 0.100 0.000 0.828 70 A CB 0.993 20.077 19.000 0.140 0.000 1.369 70 A HN 0.050 nan 8.150 nan 0.000 0.446 71 D N 0.114 120.581 120.400 0.112 0.000 2.384 71 D HA 0.532 5.062 4.640 -0.182 0.000 0.244 71 D C -0.026 176.361 176.300 0.145 0.000 1.251 71 D CA 0.528 54.591 54.000 0.105 0.000 0.961 71 D CB 0.913 41.765 40.800 0.086 0.000 1.116 71 D HN 0.338 nan 8.370 nan 0.000 0.484 72 S N -0.856 114.913 115.700 0.116 0.000 2.607 72 S HA 0.768 5.129 4.470 -0.182 0.000 0.303 72 S C -0.683 173.991 174.600 0.123 0.000 1.086 72 S CA -0.803 57.468 58.200 0.117 0.000 0.995 72 S CB 1.935 65.176 63.200 0.069 0.000 1.084 72 S HN 0.492 nan 8.310 nan 0.000 0.507 73 A N 1.658 124.553 122.820 0.126 0.000 2.318 73 A HA 0.765 4.976 4.320 -0.182 0.000 0.324 73 A C -0.323 177.295 177.584 0.057 0.000 1.170 73 A CA -0.542 51.566 52.037 0.118 0.000 0.810 73 A CB 0.733 19.839 19.000 0.176 0.000 1.198 73 A HN 0.607 nan 8.150 nan 0.000 0.484 74 T N 1.166 115.755 114.554 0.059 0.000 2.863 74 T HA 0.637 4.878 4.350 -0.182 0.000 0.285 74 T C -1.162 173.575 174.700 0.060 0.000 1.009 74 T CA -0.452 61.675 62.100 0.045 0.000 0.989 74 T CB 1.564 70.454 68.868 0.037 0.000 1.004 74 T HN 1.055 nan 8.240 nan 0.000 0.455 75 V N 2.098 122.049 119.914 0.062 0.000 2.851 75 V HA 0.762 4.772 4.120 -0.182 0.000 0.307 75 V C -1.355 174.799 176.094 0.100 0.000 1.129 75 V CA -0.288 62.063 62.300 0.085 0.000 0.932 75 V CB 2.402 34.279 31.823 0.090 0.000 1.024 75 V HN 0.962 nan 8.190 nan 0.000 0.426 76 S N 4.887 120.662 115.700 0.125 0.000 2.569 76 S HA 0.831 5.192 4.470 -0.182 0.000 0.280 76 S C -1.942 172.811 174.600 0.256 0.000 1.111 76 S CA -0.484 57.805 58.200 0.149 0.000 0.887 76 S CB 1.969 65.223 63.200 0.090 0.000 1.095 76 S HN 0.803 nan 8.310 nan 0.000 0.476 77 Y N 1.182 121.527 120.300 0.075 0.000 2.441 77 Y HA 0.322 4.762 4.550 -0.183 0.000 0.334 77 Y C -1.648 174.305 175.900 0.087 0.000 1.061 77 Y CA -1.095 57.052 58.100 0.079 0.000 1.032 77 Y CB 1.248 39.764 38.460 0.093 0.000 1.266 77 Y HN 0.556 nan 8.280 nan 0.000 0.441 78 D N 4.689 124.830 120.400 -0.431 0.000 2.336 78 D HA 0.367 4.898 4.640 -0.182 0.000 0.249 78 D C -0.998 175.076 176.300 -0.378 0.000 1.213 78 D CA 0.565 54.379 54.000 -0.310 0.000 0.870 78 D CB 1.506 42.138 40.800 -0.281 0.000 1.076 78 D HN 0.298 nan 8.370 nan 0.000 0.483 79 V N 2.671 122.554 119.914 -0.052 0.000 2.777 79 V HA 0.153 4.163 4.120 -0.182 0.000 0.306 79 V C -1.502 174.696 176.094 0.173 0.000 1.112 79 V CA -0.874 61.459 62.300 0.054 0.000 0.917 79 V CB 2.488 34.435 31.823 0.206 0.000 1.018 79 V HN 0.281 nan 8.190 nan 0.000 0.426 80 D N 5.538 125.989 120.400 0.085 0.000 2.468 80 D HA 0.277 4.807 4.640 -0.182 0.000 0.218 80 D C 1.206 177.520 176.300 0.022 0.000 1.155 80 D CA -0.090 53.955 54.000 0.075 0.000 0.924 80 D CB 0.876 41.669 40.800 -0.012 0.000 1.029 80 D HN 0.586 nan 8.370 nan 0.000 0.515 81 L N 2.199 123.446 121.223 0.039 0.000 2.450 81 L HA -0.135 4.095 4.340 -0.182 0.000 0.224 81 L C 1.138 177.873 176.870 -0.226 0.000 1.149 81 L CA 0.683 55.479 54.840 -0.073 0.000 0.816 81 L CB -0.147 41.814 42.059 -0.164 0.000 0.932 81 L HN 0.271 nan 8.230 nan 0.000 0.449 82 D N -0.023 120.125 120.400 -0.419 0.000 2.218 82 D HA -0.139 4.391 4.640 -0.182 0.000 0.204 82 D C 1.698 177.623 176.300 -0.625 0.000 0.976 82 D CA 0.864 54.266 54.000 -0.996 0.000 0.853 82 D CB -0.066 40.230 40.800 -0.840 0.000 0.939 82 D HN 0.287 nan 8.370 nan 0.000 0.481 83 N N -0.491 118.044 118.700 -0.275 0.000 2.299 83 N HA 0.031 4.662 4.740 -0.182 0.000 0.187 83 N C 1.175 176.668 175.510 -0.028 0.000 1.099 83 N CA 0.176 53.152 53.050 -0.123 0.000 0.867 83 N CB 1.157 39.600 38.487 -0.072 0.000 0.974 83 N HN 0.139 nan 8.380 nan 0.000 0.477 84 V N 0.239 120.146 119.914 -0.011 0.000 2.908 84 V HA 0.233 4.244 4.120 -0.182 0.000 0.240 84 V C 0.988 177.145 176.094 0.106 0.000 1.117 84 V CA 0.567 62.901 62.300 0.056 0.000 1.133 84 V CB 0.357 32.222 31.823 0.070 0.000 0.857 84 V HN 0.003 nan 8.190 nan 0.000 0.478 85 L N 0.328 121.640 121.223 0.149 0.000 2.332 85 L HA 0.494 4.724 4.340 -0.182 0.000 0.269 85 L C -2.481 174.642 176.870 0.422 0.000 1.016 85 L CA -1.819 53.167 54.840 0.243 0.000 0.809 85 L CB 1.280 43.483 42.059 0.240 0.000 1.280 85 L HN 0.041 nan 8.230 nan 0.000 0.447 86 P HA 0.084 nan 4.420 nan 0.000 0.274 86 P C 0.107 177.515 177.300 0.181 0.000 1.256 86 P CA -0.438 62.830 63.100 0.281 0.000 0.795 86 P CB 0.699 32.498 31.700 0.164 0.000 1.038 87 E N -0.408 119.679 120.200 -0.189 0.000 2.152 87 E HA -0.092 4.149 4.350 -0.182 0.000 0.192 87 E C -0.468 175.754 176.600 -0.630 0.000 0.983 87 E CA 0.717 56.587 56.400 -0.884 0.000 0.818 87 E CB 0.106 29.279 29.700 -0.879 0.000 0.758 87 E HN 0.378 nan 8.360 nan 0.000 0.467 88 W N 0.738 121.916 121.300 -0.203 0.000 2.471 88 W HA 0.361 4.911 4.660 -0.183 0.000 0.318 88 W C -0.494 175.989 176.519 -0.061 0.000 1.034 88 W CA -0.818 56.440 57.345 -0.145 0.000 1.224 88 W CB 1.446 30.791 29.460 -0.191 0.000 1.335 88 W HN -0.219 nan 8.180 nan 0.000 0.452 89 V N 0.521 120.521 119.914 0.143 0.000 3.158 89 V HA 0.700 4.711 4.120 -0.182 0.000 0.311 89 V C -0.675 175.457 176.094 0.063 0.000 1.181 89 V CA -1.751 60.601 62.300 0.088 0.000 1.054 89 V CB 2.240 34.089 31.823 0.043 0.000 1.085 89 V HN 0.505 nan 8.190 nan 0.000 0.446 90 R N 0.234 120.737 120.500 0.006 0.000 2.670 90 R HA 0.805 5.035 4.340 -0.182 0.000 0.289 90 R C -1.159 175.040 176.300 -0.169 0.000 0.965 90 R CA -0.549 55.527 56.100 -0.039 0.000 0.899 90 R CB 2.294 32.579 30.300 -0.025 0.000 1.173 90 R HN 0.986 nan 8.270 nan 0.000 0.456 91 V N -0.803 118.968 119.914 -0.237 0.000 2.667 91 V HA 1.009 5.020 4.120 -0.182 0.000 0.308 91 V C 0.085 175.932 176.094 -0.411 0.000 1.048 91 V CA -0.403 61.633 62.300 -0.439 0.000 0.928 91 V CB 1.642 33.203 31.823 -0.436 0.000 1.004 91 V HN 0.911 nan 8.190 nan 0.000 0.444 92 G N 2.113 110.323 108.800 -0.983 0.000 2.606 92 G HA2 0.651 4.501 3.960 -0.182 0.000 0.300 92 G HA3 0.651 4.501 3.960 -0.182 0.000 0.300 92 G C -1.925 172.331 174.900 -1.074 0.000 1.360 92 G CA -1.023 43.546 45.100 -0.885 0.000 0.783 92 G HN 0.859 nan 8.290 nan 0.000 0.484 93 L N 0.551 121.339 121.223 -0.725 0.000 2.365 93 L HA 0.757 4.987 4.340 -0.182 0.000 0.273 93 L C -0.052 176.751 176.870 -0.112 0.000 1.000 93 L CA -0.838 53.676 54.840 -0.544 0.000 0.819 93 L CB 2.224 43.772 42.059 -0.852 0.000 1.284 93 L HN 0.569 nan 8.230 nan 0.000 0.418 94 S N 1.675 117.363 115.700 -0.021 0.000 2.570 94 S HA 0.956 5.316 4.470 -0.182 0.000 0.286 94 S C -1.222 173.322 174.600 -0.093 0.000 1.099 94 S CA -0.238 57.944 58.200 -0.030 0.000 0.913 94 S CB 1.995 65.134 63.200 -0.102 0.000 1.085 94 S HN 0.783 nan 8.310 nan 0.000 0.480 95 A N 1.845 124.614 122.820 -0.085 0.000 2.604 95 A HA 0.865 5.076 4.320 -0.182 0.000 0.295 95 A C -0.728 176.831 177.584 -0.042 0.000 1.067 95 A CA -0.386 51.616 52.037 -0.058 0.000 0.683 95 A CB 1.352 20.318 19.000 -0.056 0.000 1.281 95 A HN 1.664 nan 8.150 nan 0.000 0.407 96 S N -0.343 115.349 115.700 -0.014 0.000 2.596 96 S HA 0.920 5.281 4.470 -0.182 0.000 0.270 96 S C -0.532 174.078 174.600 0.016 0.000 1.155 96 S CA 0.058 58.253 58.200 -0.007 0.000 0.827 96 S CB 1.564 64.757 63.200 -0.012 0.000 1.130 96 S HN 2.123 nan 8.310 nan 0.000 0.467 97 T N -1.644 112.914 114.554 0.008 0.000 2.906 97 T HA 0.893 5.134 4.350 -0.182 0.000 0.295 97 T C 0.383 175.078 174.700 -0.009 0.000 1.075 97 T CA -0.231 61.878 62.100 0.015 0.000 1.005 97 T CB 1.334 70.212 68.868 0.018 0.000 1.136 97 T HN 1.243 nan 8.240 nan 0.000 0.498 98 G N 0.204 108.990 108.800 -0.024 0.000 3.259 98 G HA2 0.450 4.301 3.960 -0.182 0.000 0.193 98 G HA3 0.450 4.301 3.960 -0.182 0.000 0.193 98 G C 0.451 175.281 174.900 -0.117 0.000 1.457 98 G CA -0.241 44.820 45.100 -0.064 0.000 0.771 98 G HN 0.704 nan 8.290 nan 0.000 0.765 99 L N -0.444 120.651 121.223 -0.213 0.000 2.093 99 L HA 0.324 4.555 4.340 -0.182 0.000 0.208 99 L C 0.519 177.111 176.870 -0.464 0.000 1.085 99 L CA 0.977 55.592 54.840 -0.375 0.000 0.755 99 L CB -0.531 41.198 42.059 -0.549 0.000 0.904 99 L HN 0.342 nan 8.230 nan 0.000 0.435 100 Y N 0.117 120.348 120.300 -0.114 0.000 2.519 100 Y HA 0.526 4.966 4.550 -0.183 0.000 0.324 100 Y C 0.421 176.300 175.900 -0.035 0.000 1.214 100 Y CA -1.049 57.013 58.100 -0.064 0.000 1.260 100 Y CB 0.703 39.124 38.460 -0.065 0.000 1.311 100 Y HN -0.079 nan 8.280 nan 0.000 0.505 101 K N 0.149 120.652 120.400 0.171 0.000 2.318 101 K HA 0.719 4.929 4.320 -0.182 0.000 0.265 101 K C -1.650 175.008 176.600 0.098 0.000 1.055 101 K CA -0.892 55.455 56.287 0.100 0.000 0.896 101 K CB 2.840 35.373 32.500 0.054 0.000 1.479 101 K HN 0.865 nan 8.250 nan 0.000 0.449 102 E N -0.768 119.479 120.200 0.078 0.000 2.417 102 E HA 0.213 4.453 4.350 -0.182 0.000 0.280 102 E C -1.269 175.375 176.600 0.073 0.000 1.112 102 E CA -0.980 55.467 56.400 0.078 0.000 0.863 102 E CB 0.781 30.539 29.700 0.097 0.000 1.346 102 E HN 0.696 nan 8.360 nan 0.000 0.443 103 T N -0.875 113.727 114.554 0.081 0.000 2.913 103 T HA 0.466 4.707 4.350 -0.182 0.000 0.287 103 T C -0.145 174.616 174.700 0.101 0.000 1.008 103 T CA -0.712 61.433 62.100 0.076 0.000 1.067 103 T CB 0.365 69.279 68.868 0.077 0.000 0.996 103 T HN 0.525 nan 8.240 nan 0.000 0.513 104 N N 0.747 119.493 118.700 0.077 0.000 2.765 104 N HA 0.269 4.900 4.740 -0.182 0.000 0.277 104 N C -1.161 174.385 175.510 0.060 0.000 1.750 104 N CA -0.532 52.567 53.050 0.081 0.000 0.827 104 N CB 1.048 39.554 38.487 0.032 0.000 1.200 104 N HN 0.589 nan 8.380 nan 0.000 0.494 105 T N 1.253 115.874 114.554 0.111 0.000 2.806 105 T HA 0.367 4.607 4.350 -0.182 0.000 0.290 105 T C 0.173 174.957 174.700 0.139 0.000 0.966 105 T CA -0.249 61.903 62.100 0.087 0.000 1.060 105 T CB 1.204 70.131 68.868 0.099 0.000 0.927 105 T HN 0.093 nan 8.240 nan 0.000 0.485 106 I N 4.130 124.734 120.570 0.055 0.000 2.378 106 I HA 0.261 4.322 4.170 -0.182 0.000 0.291 106 I C 0.266 176.514 176.117 0.219 0.000 0.992 106 I CA -0.639 60.741 61.300 0.133 0.000 1.154 106 I CB 1.534 39.518 38.000 -0.027 0.000 1.315 106 I HN 0.521 nan 8.210 nan 0.000 0.448 107 L N 4.165 125.584 121.223 0.327 0.000 2.425 107 L HA 0.154 4.385 4.340 -0.182 0.000 0.215 107 L C 0.854 178.005 176.870 0.469 0.000 1.065 107 L CA 0.726 55.776 54.840 0.349 0.000 0.842 107 L CB -0.145 42.045 42.059 0.217 0.000 1.033 107 L HN 0.795 nan 8.230 nan 0.000 0.474 108 S N -2.782 113.220 115.700 0.503 0.000 2.596 108 S HA 0.602 4.963 4.470 -0.182 0.000 0.270 108 S C -2.082 172.931 174.600 0.688 0.000 1.155 108 S CA -0.697 57.802 58.200 0.499 0.000 0.827 108 S CB 2.000 65.381 63.200 0.302 0.000 1.130 108 S HN 0.078 nan 8.310 nan 0.000 0.467 109 W N 2.178 123.752 121.300 0.457 0.000 3.544 109 W HA 0.643 5.201 4.660 -0.171 0.000 0.326 109 W C -1.325 175.411 176.519 0.361 0.000 1.137 109 W CA -0.244 57.402 57.345 0.502 0.000 1.252 109 W CB 1.412 31.285 29.460 0.687 0.000 1.302 109 W HN 1.303 nan 8.180 nan 0.000 0.467 110 S N 4.734 120.583 115.700 0.249 0.000 2.599 110 S HA 0.913 5.273 4.470 -0.182 0.000 0.287 110 S C -1.641 172.728 174.600 -0.386 0.000 1.105 110 S CA -0.612 57.431 58.200 -0.261 0.000 0.899 110 S CB 2.797 65.946 63.200 -0.084 0.000 1.100 110 S HN 0.702 nan 8.310 nan 0.000 0.482 111 F N 0.439 119.772 119.950 -1.030 0.000 2.628 111 F HA 0.649 5.072 4.527 -0.173 0.000 0.309 111 F C -1.423 174.045 175.800 -0.553 0.000 1.108 111 F CA 0.004 57.530 58.000 -0.790 0.000 0.971 111 F CB 2.046 40.324 39.000 -1.203 0.000 1.279 111 F HN 0.761 nan 8.300 nan 0.000 0.441 112 T N 3.557 117.581 114.554 -0.885 0.000 2.928 112 T HA 0.502 4.742 4.350 -0.182 0.000 0.296 112 T C -1.389 172.898 174.700 -0.688 0.000 1.000 112 T CA -0.711 61.082 62.100 -0.512 0.000 0.989 112 T CB 1.618 70.361 68.868 -0.208 0.000 1.005 112 T HN 0.563 nan 8.240 nan 0.000 0.442 113 S N 2.463 117.944 115.700 -0.365 0.000 2.500 113 S HA 0.722 5.082 4.470 -0.182 0.000 0.301 113 S C -1.130 173.450 174.600 -0.033 0.000 1.092 113 S CA -0.751 57.362 58.200 -0.145 0.000 1.030 113 S CB 0.665 63.937 63.200 0.120 0.000 1.031 113 S HN 0.581 nan 8.310 nan 0.000 0.483 114 K N 2.351 122.744 120.400 -0.011 0.000 2.468 114 K HA 0.658 4.869 4.320 -0.182 0.000 0.252 114 K C -1.919 174.672 176.600 -0.014 0.000 0.932 114 K CA -0.707 55.568 56.287 -0.019 0.000 0.794 114 K CB 1.983 34.456 32.500 -0.047 0.000 1.241 114 K HN 0.379 nan 8.250 nan 0.000 0.428 115 L N 3.038 124.239 121.223 -0.036 0.000 2.491 115 L HA 0.400 4.630 4.340 -0.182 0.000 0.267 115 L C -1.703 175.129 176.870 -0.064 0.000 0.971 115 L CA -0.619 54.184 54.840 -0.062 0.000 0.857 115 L CB 1.421 43.399 42.059 -0.135 0.000 1.226 115 L HN 0.369 nan 8.230 nan 0.000 0.408 116 K N 2.262 122.625 120.400 -0.062 0.000 2.227 116 K HA 0.568 4.778 4.320 -0.182 0.000 0.280 116 K C 0.023 176.593 176.600 -0.049 0.000 1.041 116 K CA -0.113 56.131 56.287 -0.072 0.000 0.905 116 K CB 1.529 33.968 32.500 -0.101 0.000 1.068 116 K HN 0.476 nan 8.250 nan 0.000 0.470 117 S N 1.340 117.021 115.700 -0.031 0.000 2.632 117 S HA 0.040 4.401 4.470 -0.182 0.000 0.267 117 S C 1.337 175.941 174.600 0.007 0.000 1.276 117 S CA -0.580 57.615 58.200 -0.008 0.000 0.998 117 S CB 0.473 63.678 63.200 0.009 0.000 0.953 117 S HN 0.807 nan 8.310 nan 0.000 0.547 118 N N 1.549 120.260 118.700 0.018 0.000 2.036 118 N HA -0.129 4.501 4.740 -0.182 0.000 0.195 118 N C 0.181 175.709 175.510 0.030 0.000 1.037 118 N CA 1.490 54.555 53.050 0.026 0.000 0.855 118 N CB -0.472 38.035 38.487 0.033 0.000 1.033 118 N HN 0.463 nan 8.380 nan 0.000 0.423 119 S N 1.755 117.476 115.700 0.035 0.000 3.919 119 S HA 0.089 4.450 4.470 -0.182 0.000 0.245 119 S C -0.272 174.361 174.600 0.054 0.000 1.344 119 S CA -0.241 57.983 58.200 0.041 0.000 0.896 119 S CB -0.381 62.843 63.200 0.040 0.000 1.557 119 S HN 0.275 nan 8.310 nan 0.000 0.468 120 T N 3.887 118.475 114.554 0.058 0.000 2.626 120 T HA -0.203 4.037 4.350 -0.182 0.000 0.232 120 T C 0.881 175.681 174.700 0.166 0.000 1.014 120 T CA 0.885 63.035 62.100 0.083 0.000 1.159 120 T CB -0.238 68.692 68.868 0.104 0.000 1.026 120 T HN 0.817 nan 8.240 nan 0.000 0.449 121 H N -0.712 118.357 119.070 -0.000 0.000 3.636 121 H HA -0.116 4.330 4.556 -0.184 0.000 0.179 121 H C 0.296 175.625 175.328 0.003 0.000 0.968 121 H CA 0.899 56.946 56.048 -0.001 0.000 1.220 121 H CB -0.787 28.974 29.762 -0.001 0.000 1.023 121 H HN 0.589 nan 8.280 nan 0.000 0.366 122 E N 1.813 122.050 120.200 0.062 0.000 2.261 122 E HA 0.139 4.379 4.350 -0.182 0.000 0.308 122 E C -0.243 176.365 176.600 0.012 0.000 1.400 122 E CA 0.137 56.565 56.400 0.046 0.000 1.542 122 E CB 0.056 29.783 29.700 0.045 0.000 1.369 122 E HN 0.195 nan 8.360 nan 0.000 0.493 123 T N 1.976 116.527 114.554 -0.005 0.000 2.799 123 T HA 0.212 4.452 4.350 -0.182 0.000 0.296 123 T C 0.075 174.778 174.700 0.004 0.000 0.947 123 T CA -0.349 61.736 62.100 -0.024 0.000 1.141 123 T CB 0.159 68.995 68.868 -0.053 0.000 0.891 123 T HN 0.114 nan 8.240 nan 0.000 0.533 124 N N 1.762 120.465 118.700 0.004 0.000 2.321 124 N HA 0.730 5.360 4.740 -0.182 0.000 0.299 124 N C -0.841 174.685 175.510 0.028 0.000 1.048 124 N CA -0.606 52.463 53.050 0.032 0.000 0.836 124 N CB 1.888 40.405 38.487 0.050 0.000 1.269 124 N HN 0.765 nan 8.380 nan 0.000 0.486 125 A N 0.917 123.765 122.820 0.047 0.000 2.515 125 A HA 0.792 5.002 4.320 -0.182 0.000 0.296 125 A C -1.744 175.893 177.584 0.088 0.000 1.094 125 A CA -0.509 51.555 52.037 0.045 0.000 0.718 125 A CB 1.283 20.290 19.000 0.012 0.000 1.307 125 A HN 0.519 nan 8.150 nan 0.000 0.408 126 L N 1.037 122.320 121.223 0.101 0.000 2.431 126 L HA 0.821 5.051 4.340 -0.182 0.000 0.266 126 L C -1.129 175.815 176.870 0.122 0.000 0.978 126 L CA -0.107 54.823 54.840 0.150 0.000 0.822 126 L CB 2.030 44.225 42.059 0.227 0.000 1.310 126 L HN 0.962 nan 8.230 nan 0.000 0.409 127 H N 4.232 123.293 119.070 -0.014 0.000 2.966 127 H HA 0.664 5.196 4.556 -0.041 0.000 0.347 127 H C -1.905 173.344 175.328 -0.132 0.000 1.048 127 H CA -0.638 55.328 56.048 -0.138 0.000 1.295 127 H CB 1.245 30.925 29.762 -0.136 0.000 1.744 127 H HN 0.517 nan 8.280 nan 0.000 0.513 128 F N 3.558 122.923 119.950 -0.975 0.000 2.576 128 F HA 0.654 5.076 4.527 -0.174 0.000 0.313 128 F C -1.621 173.502 175.800 -1.127 0.000 1.078 128 F CA -1.431 55.942 58.000 -1.045 0.000 0.921 128 F CB 1.802 40.116 39.000 -1.143 0.000 1.232 128 F HN 0.584 nan 8.300 nan 0.000 0.459 129 M N 4.317 123.493 119.600 -0.707 0.000 2.224 129 M HA 0.582 4.953 4.480 -0.182 0.000 0.281 129 M C -2.507 173.529 176.300 -0.440 0.000 1.025 129 M CA -0.337 54.680 55.300 -0.471 0.000 0.954 129 M CB 1.465 33.930 32.600 -0.226 0.000 1.639 129 M HN 0.647 nan 8.290 nan 0.000 0.461 130 F N 4.119 124.068 119.950 -0.001 0.000 2.382 130 F HA 0.443 4.871 4.527 -0.165 0.000 0.361 130 F C 0.726 176.430 175.800 -0.161 0.000 1.109 130 F CA -0.641 57.260 58.000 -0.165 0.000 1.031 130 F CB 0.918 39.745 39.000 -0.289 0.000 1.234 130 F HN 0.610 nan 8.300 nan 0.000 0.445 131 N N 2.096 120.803 118.700 0.013 0.000 2.205 131 N HA 0.042 4.673 4.740 -0.182 0.000 0.201 131 N C -0.384 175.118 175.510 -0.013 0.000 1.128 131 N CA 0.292 53.365 53.050 0.038 0.000 0.867 131 N CB 0.839 39.354 38.487 0.047 0.000 0.996 131 N HN 0.644 nan 8.380 nan 0.000 0.503 132 Q N -0.256 119.442 119.800 -0.169 0.000 2.403 132 Q HA 0.265 4.495 4.340 -0.182 0.000 0.267 132 Q C -1.925 173.872 176.000 -0.338 0.000 0.991 132 Q CA -0.426 55.302 55.803 -0.126 0.000 0.906 132 Q CB 1.198 29.934 28.738 -0.003 0.000 1.422 132 Q HN -0.099 nan 8.270 nan 0.000 0.400 133 F N 1.592 121.598 119.950 0.093 0.000 2.444 133 F HA 0.444 4.864 4.527 -0.178 0.000 0.342 133 F C 0.622 176.438 175.800 0.025 0.000 1.121 133 F CA -0.547 57.472 58.000 0.031 0.000 0.997 133 F CB 2.023 41.016 39.000 -0.011 0.000 1.130 133 F HN 0.477 nan 8.300 nan 0.000 0.454 134 S N 1.699 117.493 115.700 0.157 0.000 2.652 134 S HA 0.295 4.655 4.470 -0.182 0.000 0.270 134 S C 1.126 175.777 174.600 0.086 0.000 1.243 134 S CA -0.721 57.539 58.200 0.100 0.000 0.999 134 S CB 1.616 64.855 63.200 0.065 0.000 0.973 134 S HN 0.655 nan 8.310 nan 0.000 0.544 135 K N 0.379 120.814 120.400 0.057 0.000 2.152 135 K HA -0.034 4.177 4.320 -0.182 0.000 0.206 135 K C 0.071 176.685 176.600 0.023 0.000 1.048 135 K CA 1.692 58.001 56.287 0.037 0.000 0.933 135 K CB -0.251 32.265 32.500 0.027 0.000 0.721 135 K HN 0.754 nan 8.250 nan 0.000 0.447 136 D N 0.068 120.480 120.400 0.020 0.000 2.412 136 D HA 0.078 4.609 4.640 -0.182 0.000 0.276 136 D C -1.406 174.896 176.300 0.003 0.000 1.196 136 D CA -0.365 53.637 54.000 0.004 0.000 0.905 136 D CB 0.566 41.363 40.800 -0.005 0.000 1.081 136 D HN -0.086 nan 8.370 nan 0.000 0.502 137 Q N 2.621 122.426 119.800 0.010 0.000 2.534 137 Q HA 0.146 4.376 4.340 -0.182 0.000 0.223 137 Q C 0.787 176.767 176.000 -0.033 0.000 1.239 137 Q CA 0.093 55.902 55.803 0.009 0.000 0.936 137 Q CB 0.482 29.238 28.738 0.029 0.000 1.457 137 Q HN 0.224 nan 8.270 nan 0.000 0.547 138 K N 1.547 121.909 120.400 -0.063 0.000 2.519 138 K HA -0.108 4.102 4.320 -0.182 0.000 0.196 138 K C -0.039 176.409 176.600 -0.254 0.000 1.041 138 K CA 1.099 57.297 56.287 -0.148 0.000 0.954 138 K CB 0.381 32.782 32.500 -0.165 0.000 0.774 138 K HN 0.626 nan 8.250 nan 0.000 0.480 139 D N -0.099 120.206 120.400 -0.159 0.000 2.368 139 D HA 0.050 4.581 4.640 -0.182 0.000 0.218 139 D C 0.261 176.477 176.300 -0.141 0.000 1.112 139 D CA -0.002 53.862 54.000 -0.226 0.000 0.834 139 D CB -0.011 40.720 40.800 -0.114 0.000 0.953 139 D HN 0.018 nan 8.370 nan 0.000 0.505 140 L N 0.103 121.300 121.223 -0.044 0.000 2.370 140 L HA 0.502 4.732 4.340 -0.182 0.000 0.266 140 L C -0.318 176.590 176.870 0.063 0.000 1.002 140 L CA -1.155 53.698 54.840 0.021 0.000 0.818 140 L CB 2.687 44.751 42.059 0.009 0.000 1.325 140 L HN -0.205 nan 8.230 nan 0.000 0.418 141 I N 3.539 124.150 120.570 0.069 0.000 2.337 141 I HA 0.287 4.347 4.170 -0.182 0.000 0.285 141 I C -0.444 175.687 176.117 0.023 0.000 1.041 141 I CA -0.301 61.031 61.300 0.052 0.000 1.199 141 I CB 1.002 39.007 38.000 0.008 0.000 1.370 141 I HN 0.303 nan 8.210 nan 0.000 0.470 142 L N 7.184 128.411 121.223 0.007 0.000 2.305 142 L HA 0.403 4.633 4.340 -0.182 0.000 0.281 142 L C -0.144 176.717 176.870 -0.016 0.000 1.085 142 L CA -0.358 54.473 54.840 -0.014 0.000 0.813 142 L CB 0.770 42.812 42.059 -0.029 0.000 1.157 142 L HN 0.546 nan 8.230 nan 0.000 0.436 143 Q N 1.931 121.718 119.800 -0.021 0.000 2.365 143 Q HA 0.611 4.842 4.340 -0.182 0.000 0.269 143 Q C 0.419 176.395 176.000 -0.039 0.000 1.061 143 Q CA -0.182 55.605 55.803 -0.027 0.000 0.816 143 Q CB 2.595 31.319 28.738 -0.024 0.000 1.325 143 Q HN 0.836 nan 8.270 nan 0.000 0.446 144 G N 2.478 111.254 108.800 -0.040 0.000 2.536 144 G HA2 -0.285 3.566 3.960 -0.182 0.000 0.277 144 G HA3 -0.285 3.566 3.960 -0.182 0.000 0.277 144 G C -0.126 174.750 174.900 -0.039 0.000 1.155 144 G CA 0.268 45.343 45.100 -0.043 0.000 0.960 144 G HN 0.689 nan 8.290 nan 0.000 0.544 145 D N 2.135 122.509 120.400 -0.042 0.000 2.363 145 D HA 0.493 5.024 4.640 -0.182 0.000 0.214 145 D C 1.256 177.528 176.300 -0.045 0.000 1.093 145 D CA 0.819 54.796 54.000 -0.039 0.000 0.837 145 D CB 0.201 40.979 40.800 -0.035 0.000 0.948 145 D HN 0.837 nan 8.370 nan 0.000 0.507 146 A N 1.082 123.869 122.820 -0.055 0.000 2.450 146 A HA 0.480 4.690 4.320 -0.182 0.000 0.255 146 A C 0.750 178.294 177.584 -0.067 0.000 1.096 146 A CA 0.090 52.084 52.037 -0.072 0.000 0.778 146 A CB 0.112 19.062 19.000 -0.084 0.000 1.031 146 A HN 0.144 nan 8.150 nan 0.000 0.494 147 T N -0.628 113.879 114.554 -0.078 0.000 2.864 147 T HA 0.829 5.070 4.350 -0.182 0.000 0.299 147 T C -0.138 174.506 174.700 -0.092 0.000 1.166 147 T CA -0.034 62.027 62.100 -0.065 0.000 1.007 147 T CB 1.587 70.430 68.868 -0.042 0.000 1.219 147 T HN 1.225 nan 8.240 nan 0.000 0.506 148 T N -3.069 111.447 114.554 -0.062 0.000 2.742 148 T HA 0.723 4.964 4.350 -0.182 0.000 0.282 148 T C 1.239 175.949 174.700 0.016 0.000 1.025 148 T CA -0.128 61.941 62.100 -0.052 0.000 1.020 148 T CB 0.970 69.831 68.868 -0.013 0.000 1.317 148 T HN 2.149 nan 8.240 nan 0.000 0.538 149 G N 0.736 109.583 108.800 0.078 0.000 2.220 149 G HA2 -0.288 3.562 3.960 -0.182 0.000 0.269 149 G HA3 -0.288 3.562 3.960 -0.182 0.000 0.269 149 G C 0.351 175.288 174.900 0.062 0.000 0.977 149 G CA 0.456 45.605 45.100 0.082 0.000 0.634 149 G HN 1.395 nan 8.290 nan 0.000 0.539 150 T N 0.294 114.874 114.554 0.042 0.000 3.859 150 T HA 0.421 4.661 4.350 -0.182 0.000 0.251 150 T C 0.588 175.319 174.700 0.052 0.000 1.079 150 T CA 0.876 62.996 62.100 0.032 0.000 1.151 150 T CB 0.246 69.119 68.868 0.009 0.000 1.173 150 T HN 0.711 nan 8.240 nan 0.000 0.885 151 D N 1.138 121.574 120.400 0.060 0.000 3.103 151 D HA -0.143 4.388 4.640 -0.182 0.000 0.211 151 D C 1.258 177.616 176.300 0.097 0.000 1.100 151 D CA 1.716 55.757 54.000 0.069 0.000 0.961 151 D CB -1.303 39.535 40.800 0.063 0.000 1.093 151 D HN 0.971 nan 8.370 nan 0.000 0.427 152 G N -1.253 107.618 108.800 0.118 0.000 2.157 152 G HA2 -0.298 3.552 3.960 -0.182 0.000 0.248 152 G HA3 -0.298 3.552 3.960 -0.182 0.000 0.248 152 G C 0.122 175.189 174.900 0.278 0.000 0.979 152 G CA 0.252 45.452 45.100 0.167 0.000 0.650 152 G HN 0.504 nan 8.290 nan 0.000 0.529 153 N N -0.627 118.200 118.700 0.212 0.000 2.432 153 N HA 0.694 5.325 4.740 -0.182 0.000 0.292 153 N C -0.672 174.812 175.510 -0.043 0.000 1.193 153 N CA -0.704 52.463 53.050 0.195 0.000 0.878 153 N CB 1.760 40.317 38.487 0.117 0.000 1.252 153 N HN 0.323 nan 8.380 nan 0.000 0.520 154 L N 0.982 121.993 121.223 -0.353 0.000 2.280 154 L HA 0.380 4.610 4.340 -0.182 0.000 0.287 154 L C -0.551 176.157 176.870 -0.270 0.000 1.023 154 L CA -0.192 54.313 54.840 -0.557 0.000 0.819 154 L CB 0.508 41.841 42.059 -1.211 0.000 1.212 154 L HN 0.295 nan 8.230 nan 0.000 0.420 155 E N 6.055 126.152 120.200 -0.172 0.000 2.109 155 E HA 0.203 4.444 4.350 -0.182 0.000 0.278 155 E C 0.555 177.090 176.600 -0.108 0.000 0.954 155 E CA -0.217 56.124 56.400 -0.098 0.000 0.779 155 E CB 1.835 31.503 29.700 -0.054 0.000 1.093 155 E HN 0.768 nan 8.360 nan 0.000 0.401 156 L N 1.402 122.565 121.223 -0.101 0.000 2.270 156 L HA -0.025 4.206 4.340 -0.182 0.000 0.210 156 L C 1.208 178.038 176.870 -0.065 0.000 1.104 156 L CA 0.898 55.678 54.840 -0.100 0.000 0.804 156 L CB -0.047 41.943 42.059 -0.114 0.000 0.937 156 L HN 0.428 nan 8.230 nan 0.000 0.450 157 T N -3.464 111.064 114.554 -0.043 0.000 2.916 157 T HA 0.482 4.723 4.350 -0.182 0.000 0.292 157 T C -0.288 174.399 174.700 -0.021 0.000 1.055 157 T CA -0.972 61.111 62.100 -0.029 0.000 1.009 157 T CB 2.273 71.133 68.868 -0.014 0.000 1.118 157 T HN -0.208 nan 8.240 nan 0.000 0.497 158 R N 0.833 121.322 120.500 -0.019 0.000 2.484 158 R HA 0.471 4.701 4.340 -0.182 0.000 0.293 158 R C -0.828 175.469 176.300 -0.005 0.000 1.023 158 R CA -0.012 56.080 56.100 -0.014 0.000 1.037 158 R CB -0.533 29.758 30.300 -0.015 0.000 0.951 158 R HN 0.618 nan 8.270 nan 0.000 0.418 159 V N 3.272 123.184 119.914 -0.003 0.000 2.715 159 V HA 0.424 4.435 4.120 -0.182 0.000 0.310 159 V C 0.062 176.158 176.094 0.003 0.000 1.054 159 V CA -0.787 61.516 62.300 0.005 0.000 0.928 159 V CB 2.279 34.107 31.823 0.009 0.000 1.007 159 V HN 0.863 nan 8.190 nan 0.000 0.437 160 S N 1.639 117.343 115.700 0.006 0.000 2.645 160 S HA 0.174 4.535 4.470 -0.182 0.000 0.266 160 S C 1.431 176.035 174.600 0.006 0.000 1.258 160 S CA -0.289 57.914 58.200 0.005 0.000 0.990 160 S CB 1.355 64.558 63.200 0.005 0.000 0.967 160 S HN 0.862 nan 8.310 nan 0.000 0.556 161 S N 2.419 118.122 115.700 0.005 0.000 2.387 161 S HA -0.163 4.197 4.470 -0.182 0.000 0.230 161 S C 1.529 176.134 174.600 0.009 0.000 1.035 161 S CA 1.407 59.611 58.200 0.007 0.000 1.014 161 S CB -0.494 62.709 63.200 0.005 0.000 0.836 161 S HN 0.856 nan 8.310 nan 0.000 0.466 162 N N 0.800 119.506 118.700 0.009 0.000 2.370 162 N HA 0.140 4.770 4.740 -0.182 0.000 0.198 162 N C 0.974 176.493 175.510 0.014 0.000 1.156 162 N CA 0.741 53.797 53.050 0.011 0.000 0.839 162 N CB 0.071 38.564 38.487 0.010 0.000 0.989 162 N HN 0.479 nan 8.380 nan 0.000 0.468 163 G N 0.643 109.451 108.800 0.015 0.000 2.148 163 G HA2 -0.306 3.545 3.960 -0.182 0.000 0.254 163 G HA3 -0.306 3.545 3.960 -0.182 0.000 0.254 163 G C -0.080 174.832 174.900 0.020 0.000 0.981 163 G CA 0.425 45.536 45.100 0.019 0.000 0.670 163 G HN 0.724 nan 8.290 nan 0.000 0.528 164 S N 0.136 115.847 115.700 0.017 0.000 2.525 164 S HA 0.724 5.084 4.470 -0.182 0.000 0.278 164 S C -2.049 172.562 174.600 0.019 0.000 1.234 164 S CA -1.613 56.598 58.200 0.019 0.000 1.058 164 S CB 2.555 65.764 63.200 0.016 0.000 0.983 164 S HN 0.113 nan 8.310 nan 0.000 0.495 165 P HA 0.170 nan 4.420 nan 0.000 0.269 165 P C -0.586 176.724 177.300 0.016 0.000 1.217 165 P CA -0.160 62.954 63.100 0.024 0.000 0.783 165 P CB 0.354 32.076 31.700 0.036 0.000 0.898 166 Q N 0.266 120.072 119.800 0.010 0.000 2.377 166 Q HA 0.560 4.790 4.340 -0.182 0.000 0.271 166 Q C 0.239 176.236 176.000 -0.003 0.000 1.077 166 Q CA -0.626 55.177 55.803 0.000 0.000 0.820 166 Q CB 2.230 30.965 28.738 -0.006 0.000 1.347 166 Q HN 0.534 nan 8.270 nan 0.000 0.444 167 G N -0.186 108.605 108.800 -0.015 0.000 2.547 167 G HA2 0.349 4.200 3.960 -0.182 0.000 0.291 167 G HA3 0.349 4.200 3.960 -0.182 0.000 0.291 167 G C -0.306 174.575 174.900 -0.031 0.000 1.211 167 G CA -0.412 44.672 45.100 -0.027 0.000 0.950 167 G HN 0.618 nan 8.290 nan 0.000 0.504 168 S N -1.508 114.169 115.700 -0.039 0.000 3.550 168 S HA -0.163 4.197 4.470 -0.182 0.000 0.372 168 S C 0.362 174.944 174.600 -0.030 0.000 0.966 168 S CA 1.013 59.191 58.200 -0.038 0.000 1.229 168 S CB -1.348 61.827 63.200 -0.041 0.000 0.917 168 S HN 1.010 nan 8.310 nan 0.000 0.496 169 S N 0.142 115.827 115.700 -0.025 0.000 2.536 169 S HA 0.834 5.194 4.470 -0.182 0.000 0.298 169 S C -0.383 174.200 174.600 -0.030 0.000 1.083 169 S CA -0.349 57.836 58.200 -0.026 0.000 0.995 169 S CB 1.441 64.629 63.200 -0.020 0.000 1.058 169 S HN 0.706 nan 8.310 nan 0.000 0.488 170 V N 1.032 120.923 119.914 -0.038 0.000 2.888 170 V HA 0.993 5.003 4.120 -0.182 0.000 0.309 170 V C 0.149 176.210 176.094 -0.055 0.000 1.114 170 V CA -0.600 61.670 62.300 -0.050 0.000 0.940 170 V CB 1.243 33.029 31.823 -0.062 0.000 1.021 170 V HN 1.101 nan 8.190 nan 0.000 0.426 171 G N 2.381 111.143 108.800 -0.064 0.000 2.720 171 G HA2 0.794 4.644 3.960 -0.182 0.000 0.295 171 G HA3 0.794 4.644 3.960 -0.182 0.000 0.295 171 G C -1.582 173.277 174.900 -0.069 0.000 1.437 171 G CA -0.943 44.119 45.100 -0.064 0.000 0.886 171 G HN 0.718 nan 8.290 nan 0.000 0.509 172 R N -0.723 119.745 120.500 -0.053 0.000 2.774 172 R HA 0.792 5.022 4.340 -0.182 0.000 0.272 172 R C -1.149 175.136 176.300 -0.025 0.000 1.000 172 R CA -0.888 55.203 56.100 -0.015 0.000 0.906 172 R CB 2.671 33.000 30.300 0.049 0.000 1.227 172 R HN 0.882 nan 8.270 nan 0.000 0.468 173 A N 2.267 125.065 122.820 -0.037 0.000 2.375 173 A HA 0.637 4.847 4.320 -0.182 0.000 0.295 173 A C -1.567 176.041 177.584 0.040 0.000 1.066 173 A CA -0.560 51.463 52.037 -0.023 0.000 0.722 173 A CB 0.834 19.784 19.000 -0.083 0.000 1.206 173 A HN 0.336 nan 8.150 nan 0.000 0.435 174 L N 2.091 123.368 121.223 0.091 0.000 2.346 174 L HA 0.578 4.809 4.340 -0.182 0.000 0.274 174 L C -0.152 176.819 176.870 0.168 0.000 1.007 174 L CA -0.402 54.503 54.840 0.108 0.000 0.818 174 L CB 1.265 43.339 42.059 0.025 0.000 1.284 174 L HN 0.689 nan 8.230 nan 0.000 0.424 175 F N 1.036 120.984 119.950 -0.004 0.000 2.518 175 F HA 0.017 4.440 4.527 -0.173 0.000 0.359 175 F C 1.150 176.913 175.800 -0.061 0.000 1.118 175 F CA 0.211 58.106 58.000 -0.175 0.000 1.287 175 F CB 0.475 39.169 39.000 -0.511 0.000 1.132 175 F HN 0.516 nan 8.300 nan 0.000 0.587 176 Y N 3.987 123.774 120.300 -0.855 0.000 2.165 176 Y HA 0.018 4.457 4.550 -0.185 0.000 0.286 176 Y C 1.192 176.848 175.900 -0.407 0.000 1.155 176 Y CA 1.445 59.198 58.100 -0.578 0.000 1.164 176 Y CB -0.505 37.606 38.460 -0.582 0.000 0.978 176 Y HN 0.562 nan 8.280 nan 0.000 0.513 177 A N 0.754 123.340 122.820 -0.390 0.000 2.331 177 A HA 0.425 4.635 4.320 -0.182 0.000 0.283 177 A C -2.434 175.226 177.584 0.126 0.000 1.142 177 A CA -1.501 50.516 52.037 -0.034 0.000 0.812 177 A CB -0.170 18.919 19.000 0.150 0.000 1.074 177 A HN 0.129 nan 8.150 nan 0.000 0.497 178 P HA 0.303 nan 4.420 nan 0.000 0.269 178 P C -0.846 176.685 177.300 0.384 0.000 1.215 178 P CA -0.021 63.206 63.100 0.212 0.000 0.780 178 P CB 0.771 32.569 31.700 0.163 0.000 0.898 179 V N 1.866 121.976 119.914 0.326 0.000 2.604 179 V HA 0.215 4.226 4.120 -0.182 0.000 0.305 179 V C -0.127 175.945 176.094 -0.038 0.000 1.043 179 V CA -0.512 61.920 62.300 0.221 0.000 0.888 179 V CB 1.515 33.438 31.823 0.168 0.000 0.995 179 V HN 0.563 nan 8.190 nan 0.000 0.429 180 H N 3.299 122.086 119.070 -0.472 0.000 2.908 180 H HA 0.273 4.719 4.556 -0.183 0.000 0.269 180 H C 0.848 175.927 175.328 -0.415 0.000 1.303 180 H CA -0.503 54.947 56.048 -0.997 0.000 1.341 180 H CB 0.866 29.942 29.762 -1.143 0.000 1.519 180 H HN 0.654 nan 8.280 nan 0.000 0.505 181 I N 5.615 126.108 120.570 -0.129 0.000 2.546 181 I HA -0.074 3.986 4.170 -0.182 0.000 0.255 181 I C 0.116 176.339 176.117 0.178 0.000 1.163 181 I CA 0.655 62.000 61.300 0.076 0.000 1.457 181 I CB 0.042 38.127 38.000 0.141 0.000 1.092 181 I HN 0.565 nan 8.210 nan 0.000 0.434 182 W N -0.744 120.524 121.300 -0.053 0.000 3.005 182 W HA 0.613 5.162 4.660 -0.185 0.000 0.343 182 W C -1.156 175.270 176.519 -0.155 0.000 1.243 182 W CA -0.771 56.535 57.345 -0.066 0.000 1.186 182 W CB 0.757 30.234 29.460 0.028 0.000 1.453 182 W HN -0.167 nan 8.180 nan 0.000 0.575 183 E N -0.122 120.224 120.200 0.243 0.000 2.412 183 E HA 0.325 4.566 4.350 -0.182 0.000 0.279 183 E C -0.402 176.423 176.600 0.375 0.000 0.984 183 E CA -0.481 55.954 56.400 0.059 0.000 0.788 183 E CB 2.476 32.045 29.700 -0.217 0.000 1.277 183 E HN 0.321 nan 8.360 nan 0.000 0.455 184 S N 0.062 115.950 115.700 0.313 0.000 2.527 184 S HA -0.079 4.282 4.470 -0.182 0.000 0.222 184 S C 1.463 176.149 174.600 0.143 0.000 0.985 184 S CA 0.964 59.327 58.200 0.271 0.000 0.921 184 S CB 0.035 63.387 63.200 0.254 0.000 0.772 184 S HN 0.522 nan 8.310 nan 0.000 0.529 185 S N 1.191 116.950 115.700 0.099 0.000 2.503 185 S HA 0.425 4.785 4.470 -0.182 0.000 0.215 185 S C 0.819 175.442 174.600 0.037 0.000 1.003 185 S CA 0.033 58.268 58.200 0.059 0.000 0.910 185 S CB -0.122 63.106 63.200 0.047 0.000 0.790 185 S HN 0.368 nan 8.310 nan 0.000 0.514 186 A N 1.542 124.382 122.820 0.032 0.000 2.540 186 A HA 0.465 4.675 4.320 -0.182 0.000 0.239 186 A C 1.277 178.870 177.584 0.015 0.000 1.061 186 A CA -0.175 51.868 52.037 0.010 0.000 0.758 186 A CB 0.179 19.181 19.000 0.003 0.000 0.991 186 A HN 0.328 nan 8.150 nan 0.000 0.502 187 V N 2.749 122.660 119.914 -0.006 0.000 2.379 187 V HA -0.018 3.992 4.120 -0.182 0.000 0.243 187 V C 0.559 176.640 176.094 -0.021 0.000 1.035 187 V CA 1.500 63.792 62.300 -0.013 0.000 1.035 187 V CB -0.391 31.416 31.823 -0.027 0.000 0.673 187 V HN 0.633 nan 8.190 nan 0.000 0.457 188 V N -0.688 119.208 119.914 -0.030 0.000 2.808 188 V HA 0.872 4.882 4.120 -0.182 0.000 0.308 188 V C -0.605 175.480 176.094 -0.015 0.000 1.099 188 V CA -0.376 61.904 62.300 -0.034 0.000 0.920 188 V CB 1.496 33.283 31.823 -0.059 0.000 1.014 188 V HN 0.259 nan 8.190 nan 0.000 0.425 189 A N 3.065 125.895 122.820 0.017 0.000 2.449 189 A HA 1.042 5.253 4.320 -0.182 0.000 0.302 189 A C -0.389 177.249 177.584 0.091 0.000 1.048 189 A CA -0.155 51.924 52.037 0.069 0.000 0.708 189 A CB 2.053 21.140 19.000 0.145 0.000 1.274 189 A HN 1.648 nan 8.150 nan 0.000 0.410 190 S N 0.295 116.058 115.700 0.105 0.000 2.552 190 S HA 0.817 5.177 4.470 -0.182 0.000 0.272 190 S C -0.866 173.805 174.600 0.118 0.000 1.150 190 S CA -0.642 57.605 58.200 0.078 0.000 0.849 190 S CB 0.835 64.000 63.200 -0.059 0.000 1.113 190 S HN 1.923 nan 8.310 nan 0.000 0.458 191 F N -0.588 119.381 119.950 0.031 0.000 2.629 191 F HA 0.931 5.344 4.527 -0.190 0.000 0.316 191 F C -0.766 174.942 175.800 -0.153 0.000 1.081 191 F CA -0.829 57.080 58.000 -0.153 0.000 0.954 191 F CB 1.608 40.556 39.000 -0.087 0.000 1.337 191 F HN 0.897 nan 8.300 nan 0.000 0.474 192 E N 1.332 121.514 120.200 -0.031 0.000 2.311 192 E HA 0.677 4.918 4.350 -0.182 0.000 0.281 192 E C -2.007 174.573 176.600 -0.033 0.000 0.905 192 E CA -0.895 55.479 56.400 -0.044 0.000 0.778 192 E CB 2.079 31.712 29.700 -0.113 0.000 1.240 192 E HN 1.155 nan 8.360 nan 0.000 0.410 193 A N 2.643 125.507 122.820 0.075 0.000 2.401 193 A HA 0.854 5.064 4.320 -0.182 0.000 0.310 193 A C -0.961 176.688 177.584 0.108 0.000 1.075 193 A CA -0.505 51.602 52.037 0.116 0.000 0.746 193 A CB 2.211 21.182 19.000 -0.048 0.000 1.277 193 A HN 0.442 nan 8.150 nan 0.000 0.425 194 T N 1.647 116.335 114.554 0.224 0.000 2.952 194 T HA 0.663 4.904 4.350 -0.182 0.000 0.305 194 T C -1.140 173.775 174.700 0.358 0.000 1.064 194 T CA -0.188 61.974 62.100 0.104 0.000 1.008 194 T CB 0.815 69.700 68.868 0.027 0.000 1.078 194 T HN 1.083 nan 8.240 nan 0.000 0.459 195 F N -0.398 119.592 119.950 0.068 0.000 2.619 195 F HA 0.815 5.230 4.527 -0.186 0.000 0.308 195 F C -0.276 175.613 175.800 0.148 0.000 1.097 195 F CA -1.102 57.003 58.000 0.175 0.000 0.953 195 F CB 1.137 40.218 39.000 0.136 0.000 1.287 195 F HN 0.540 nan 8.300 nan 0.000 0.446 196 T N 0.756 115.507 114.554 0.330 0.000 2.888 196 T HA 0.844 5.085 4.350 -0.182 0.000 0.284 196 T C -0.963 173.924 174.700 0.311 0.000 1.017 196 T CA -0.539 61.634 62.100 0.123 0.000 1.022 196 T CB 1.708 70.611 68.868 0.057 0.000 1.013 196 T HN 0.985 nan 8.240 nan 0.000 0.465 197 F N 0.588 120.631 119.950 0.153 0.000 2.685 197 F HA 0.861 5.278 4.527 -0.185 0.000 0.315 197 F C -2.006 173.897 175.800 0.173 0.000 1.126 197 F CA -1.974 56.143 58.000 0.196 0.000 0.950 197 F CB 1.391 40.550 39.000 0.265 0.000 1.360 197 F HN 0.646 nan 8.300 nan 0.000 0.469 198 L N 2.811 124.202 121.223 0.279 0.000 2.441 198 L HA 0.657 4.888 4.340 -0.182 0.000 0.270 198 L C -1.691 175.356 176.870 0.294 0.000 0.973 198 L CA -0.682 54.281 54.840 0.205 0.000 0.842 198 L CB 1.426 43.561 42.059 0.127 0.000 1.239 198 L HN 0.682 nan 8.230 nan 0.000 0.406 199 I N 5.287 126.062 120.570 0.342 0.000 2.354 199 I HA 0.416 4.476 4.170 -0.182 0.000 0.286 199 I C -0.359 175.860 176.117 0.169 0.000 1.007 199 I CA -0.489 60.983 61.300 0.286 0.000 1.167 199 I CB 1.101 39.332 38.000 0.385 0.000 1.320 199 I HN 0.504 nan 8.210 nan 0.000 0.458 200 K N 4.212 124.682 120.400 0.117 0.000 2.324 200 K HA 0.650 4.861 4.320 -0.182 0.000 0.253 200 K C -0.882 175.750 176.600 0.053 0.000 0.932 200 K CA -0.639 55.689 56.287 0.068 0.000 0.799 200 K CB 2.541 35.076 32.500 0.059 0.000 1.154 200 K HN 0.444 nan 8.250 nan 0.000 0.425 201 S N 2.063 117.780 115.700 0.029 0.000 2.547 201 S HA 0.438 4.799 4.470 -0.182 0.000 0.281 201 S C -2.154 172.457 174.600 0.018 0.000 1.118 201 S CA -1.325 56.891 58.200 0.027 0.000 0.947 201 S CB 1.216 64.427 63.200 0.018 0.000 1.053 201 S HN 0.524 nan 8.310 nan 0.000 0.482 202 P HA 0.202 nan 4.420 nan 0.000 0.252 202 P C -0.352 176.970 177.300 0.037 0.000 1.218 202 P CA 0.175 63.292 63.100 0.028 0.000 0.807 202 P CB -0.045 31.673 31.700 0.030 0.000 1.072 203 D N -0.808 119.625 120.400 0.056 0.000 2.478 203 D HA 0.162 4.693 4.640 -0.182 0.000 0.263 203 D C 1.246 177.581 176.300 0.058 0.000 1.153 203 D CA -0.752 53.298 54.000 0.083 0.000 1.038 203 D CB -0.018 40.878 40.800 0.160 0.000 1.120 203 D HN -0.319 nan 8.370 nan 0.000 0.564 204 S N -1.361 114.388 115.700 0.081 0.000 2.378 204 S HA -0.200 4.160 4.470 -0.182 0.000 0.229 204 S C 0.654 175.264 174.600 0.017 0.000 1.052 204 S CA 1.383 59.613 58.200 0.050 0.000 1.084 204 S CB -0.645 62.603 63.200 0.079 0.000 0.950 204 S HN 0.612 nan 8.310 nan 0.000 0.440 205 H N 0.192 119.171 119.070 -0.152 0.000 2.865 205 H HA 0.385 4.832 4.556 -0.182 0.000 0.362 205 H C -3.237 172.029 175.328 -0.103 0.000 1.114 205 H CA -2.112 53.837 56.048 -0.164 0.000 1.208 205 H CB 1.892 31.515 29.762 -0.231 0.000 1.727 205 H HN -0.008 nan 8.280 nan 0.000 0.534 206 P HA 0.374 nan 4.420 nan 0.000 0.272 206 P C -1.476 175.968 177.300 0.240 0.000 1.230 206 P CA -0.044 63.057 63.100 0.001 0.000 0.788 206 P CB 0.929 32.566 31.700 -0.106 0.000 0.949 207 A N 1.198 124.142 122.820 0.206 0.000 2.583 207 A HA 0.362 4.572 4.320 -0.182 0.000 0.298 207 A C -0.470 177.199 177.584 0.142 0.000 1.055 207 A CA -0.352 51.815 52.037 0.216 0.000 0.714 207 A CB 0.730 19.819 19.000 0.148 0.000 1.277 207 A HN 0.473 nan 8.150 nan 0.000 0.406 208 D N 0.231 120.708 120.400 0.128 0.000 2.448 208 D HA 0.412 4.943 4.640 -0.182 0.000 0.256 208 D C 0.679 177.074 176.300 0.159 0.000 1.108 208 D CA 1.413 55.508 54.000 0.157 0.000 0.848 208 D CB 1.572 42.437 40.800 0.107 0.000 1.281 208 D HN 1.445 nan 8.370 nan 0.000 0.509 209 G N 0.655 109.529 108.800 0.124 0.000 2.361 209 G HA2 0.190 4.041 3.960 -0.182 0.000 0.305 209 G HA3 0.190 4.041 3.960 -0.182 0.000 0.305 209 G C -1.693 173.231 174.900 0.039 0.000 1.367 209 G CA -0.847 44.317 45.100 0.106 0.000 0.951 209 G HN 0.004 nan 8.290 nan 0.000 0.615 210 I N 0.216 120.778 120.570 -0.012 0.000 2.740 210 I HA 0.789 4.849 4.170 -0.182 0.000 0.303 210 I C 0.297 176.375 176.117 -0.065 0.000 1.044 210 I CA -1.034 60.222 61.300 -0.072 0.000 1.064 210 I CB 2.203 40.121 38.000 -0.137 0.000 1.249 210 I HN 1.125 nan 8.210 nan 0.000 0.433 211 A N 4.027 126.805 122.820 -0.070 0.000 2.517 211 A HA 0.587 4.798 4.320 -0.182 0.000 0.297 211 A C -1.534 176.058 177.584 0.014 0.000 1.050 211 A CA -0.389 51.656 52.037 0.013 0.000 0.694 211 A CB 1.274 20.295 19.000 0.035 0.000 1.277 211 A HN 0.558 nan 8.150 nan 0.000 0.400 212 F N 3.919 123.856 119.950 -0.021 0.000 2.411 212 F HA 0.734 5.152 4.527 -0.180 0.000 0.350 212 F C -0.702 175.167 175.800 0.115 0.000 1.114 212 F CA -1.046 56.916 58.000 -0.063 0.000 1.135 212 F CB 0.481 39.531 39.000 0.084 0.000 1.120 212 F HN 0.580 nan 8.300 nan 0.000 0.495 213 F N 5.393 124.744 119.950 -0.998 0.000 2.611 213 F HA 0.842 5.263 4.527 -0.178 0.000 0.324 213 F C -1.799 173.553 175.800 -0.746 0.000 1.061 213 F CA -1.725 55.853 58.000 -0.703 0.000 0.954 213 F CB 1.242 40.008 39.000 -0.390 0.000 1.301 213 F HN 0.248 nan 8.300 nan 0.000 0.482 214 I N 2.439 122.906 120.570 -0.172 0.000 2.447 214 I HA 0.572 4.632 4.170 -0.182 0.000 0.287 214 I C -0.666 175.497 176.117 0.078 0.000 1.023 214 I CA -0.500 60.711 61.300 -0.149 0.000 1.083 214 I CB 1.987 39.923 38.000 -0.107 0.000 1.245 214 I HN 0.910 nan 8.210 nan 0.000 0.434 215 S N 3.946 119.702 115.700 0.093 0.000 2.806 215 S HA 0.532 4.892 4.470 -0.182 0.000 0.306 215 S C -0.950 173.694 174.600 0.073 0.000 1.167 215 S CA -1.093 57.174 58.200 0.113 0.000 0.847 215 S CB 1.442 64.753 63.200 0.184 0.000 1.216 215 S HN 0.632 nan 8.310 nan 0.000 0.532 216 N N 0.412 119.148 118.700 0.061 0.000 2.520 216 N HA 0.185 4.815 4.740 -0.182 0.000 0.273 216 N C 1.159 176.691 175.510 0.037 0.000 1.155 216 N CA -0.468 52.614 53.050 0.053 0.000 0.967 216 N CB 0.495 39.006 38.487 0.040 0.000 1.092 216 N HN 0.698 nan 8.380 nan 0.000 0.457 217 I N 0.232 120.822 120.570 0.033 0.000 2.227 217 I HA -0.347 3.714 4.170 -0.182 0.000 0.250 217 I C 1.188 177.288 176.117 -0.028 0.000 1.087 217 I CA 1.781 63.081 61.300 -0.000 0.000 1.352 217 I CB -0.347 37.645 38.000 -0.013 0.000 1.043 217 I HN 0.650 nan 8.210 nan 0.000 0.425 218 D N 0.083 120.468 120.400 -0.025 0.000 2.587 218 D HA 0.036 4.567 4.640 -0.182 0.000 0.233 218 D C 0.468 176.751 176.300 -0.029 0.000 1.213 218 D CA -0.073 53.905 54.000 -0.037 0.000 0.827 218 D CB 0.100 40.874 40.800 -0.042 0.000 1.006 218 D HN 0.041 nan 8.370 nan 0.000 0.490 219 S N -0.218 115.474 115.700 -0.014 0.000 2.562 219 S HA 0.305 4.666 4.470 -0.182 0.000 0.281 219 S C -0.110 174.464 174.600 -0.043 0.000 1.333 219 S CA -0.083 58.100 58.200 -0.028 0.000 1.052 219 S CB 0.668 63.868 63.200 -0.000 0.000 0.884 219 S HN 0.260 nan 8.310 nan 0.000 0.506 220 S N 2.551 118.206 115.700 -0.075 0.000 2.627 220 S HA 0.510 4.870 4.470 -0.182 0.000 0.283 220 S C -0.582 173.946 174.600 -0.120 0.000 1.127 220 S CA -0.746 57.407 58.200 -0.078 0.000 0.863 220 S CB 0.973 64.136 63.200 -0.061 0.000 1.121 220 S HN 0.734 nan 8.310 nan 0.000 0.479 221 I N 3.050 123.552 120.570 -0.113 0.000 2.587 221 I HA 0.135 4.196 4.170 -0.182 0.000 0.284 221 I C -2.128 173.919 176.117 -0.115 0.000 1.134 221 I CA -1.348 59.869 61.300 -0.138 0.000 1.410 221 I CB 0.111 38.044 38.000 -0.111 0.000 1.392 221 I HN 0.322 nan 8.210 nan 0.000 0.545 222 P HA 0.004 nan 4.420 nan 0.000 0.268 222 P C -0.237 177.024 177.300 -0.066 0.000 1.205 222 P CA -0.156 62.888 63.100 -0.093 0.000 0.771 222 P CB 0.594 32.233 31.700 -0.101 0.000 0.858 223 S N 2.264 117.936 115.700 -0.046 0.000 2.546 223 S HA 0.270 4.630 4.470 -0.182 0.000 0.290 223 S C 1.467 176.049 174.600 -0.029 0.000 1.290 223 S CA 0.852 59.031 58.200 -0.036 0.000 1.069 223 S CB -1.104 62.080 63.200 -0.027 0.000 0.846 223 S HN 0.897 nan 8.310 nan 0.000 0.495 224 G N 3.363 112.146 108.800 -0.029 0.000 2.233 224 G HA2 -0.287 3.564 3.960 -0.182 0.000 0.270 224 G HA3 -0.287 3.564 3.960 -0.182 0.000 0.270 224 G C 0.460 175.348 174.900 -0.020 0.000 1.011 224 G CA 0.684 45.769 45.100 -0.024 0.000 0.762 224 G HN 1.572 nan 8.290 nan 0.000 0.511 225 S N -0.134 115.548 115.700 -0.031 0.000 2.871 225 S HA 0.419 4.779 4.470 -0.182 0.000 0.254 225 S C 1.085 175.669 174.600 -0.027 0.000 1.088 225 S CA 0.629 58.813 58.200 -0.027 0.000 1.166 225 S CB -0.188 62.978 63.200 -0.057 0.000 0.826 225 S HN 1.131 nan 8.310 nan 0.000 0.471 226 T N -1.878 112.662 114.554 -0.023 0.000 2.771 226 T HA 0.700 4.941 4.350 -0.182 0.000 0.290 226 T C 1.283 175.980 174.700 -0.006 0.000 1.005 226 T CA -0.139 61.948 62.100 -0.021 0.000 0.944 226 T CB 0.080 68.932 68.868 -0.027 0.000 1.147 226 T HN 1.086 nan 8.240 nan 0.000 0.534 227 G N 1.809 110.606 108.800 -0.005 0.000 2.583 227 G HA2 -0.382 3.468 3.960 -0.182 0.000 0.292 227 G HA3 -0.382 3.468 3.960 -0.182 0.000 0.292 227 G C 0.707 175.631 174.900 0.040 0.000 1.203 227 G CA 0.780 45.883 45.100 0.005 0.000 0.987 227 G HN 1.180 nan 8.290 nan 0.000 0.554 228 R N 0.638 121.171 120.500 0.056 0.000 2.341 228 R HA 0.274 4.504 4.340 -0.182 0.000 0.213 228 R C 2.131 178.491 176.300 0.099 0.000 1.082 228 R CA 1.740 57.897 56.100 0.094 0.000 1.017 228 R CB -0.400 29.963 30.300 0.106 0.000 0.860 228 R HN 0.458 nan 8.270 nan 0.000 0.473 229 L N 0.614 121.891 121.223 0.090 0.000 2.607 229 L HA 0.275 4.506 4.340 -0.182 0.000 0.228 229 L C 0.326 177.278 176.870 0.135 0.000 1.123 229 L CA -0.164 54.764 54.840 0.145 0.000 0.890 229 L CB -0.175 41.953 42.059 0.116 0.000 1.103 229 L HN 0.194 nan 8.230 nan 0.000 0.468 230 L N 0.802 122.064 121.223 0.066 0.000 3.976 230 L HA -0.310 3.921 4.340 -0.182 0.000 0.418 230 L C 1.175 177.989 176.870 -0.092 0.000 1.177 230 L CA 0.468 55.313 54.840 0.009 0.000 0.968 230 L CB -2.440 39.648 42.059 0.049 0.000 1.933 230 L HN 0.591 nan 8.230 nan 0.000 0.976 231 G N -1.052 107.682 108.800 -0.110 0.000 2.153 231 G HA2 -0.324 3.527 3.960 -0.182 0.000 0.252 231 G HA3 -0.324 3.527 3.960 -0.182 0.000 0.252 231 G C 0.607 175.293 174.900 -0.357 0.000 0.994 231 G CA 0.581 45.566 45.100 -0.192 0.000 0.698 231 G HN 0.465 nan 8.290 nan 0.000 0.521 232 L N -2.464 118.498 121.223 -0.434 0.000 2.730 232 L HA 0.472 4.703 4.340 -0.182 0.000 0.236 232 L C 0.452 176.755 176.870 -0.946 0.000 1.061 232 L CA 0.016 54.348 54.840 -0.846 0.000 0.898 232 L CB 0.310 41.642 42.059 -1.213 0.000 1.270 232 L HN 0.115 nan 8.230 nan 0.000 0.500 233 F N 0.295 120.171 119.950 -0.122 0.000 2.532 233 F HA 0.422 4.839 4.527 -0.182 0.000 0.321 233 F C -1.663 174.097 175.800 -0.066 0.000 1.089 233 F CA -2.055 55.895 58.000 -0.083 0.000 0.926 233 F CB 0.736 39.700 39.000 -0.059 0.000 1.168 233 F HN -0.293 nan 8.300 nan 0.000 0.459 234 P HA 0.033 nan 4.420 nan 0.000 0.230 234 P C -0.733 176.601 177.300 0.057 0.000 1.168 234 P CA 0.916 64.046 63.100 0.051 0.000 0.793 234 P CB 0.338 32.053 31.700 0.025 0.000 0.851 235 D N -1.661 118.786 120.400 0.078 0.000 2.626 235 D HA 0.438 4.969 4.640 -0.182 0.000 0.278 235 D C -0.378 175.935 176.300 0.022 0.000 1.211 235 D CA -1.126 52.898 54.000 0.040 0.000 0.903 235 D CB 0.139 40.952 40.800 0.021 0.000 1.408 235 D HN -0.153 nan 8.370 nan 0.000 0.454 236 A N -0.059 122.756 122.820 -0.008 0.000 2.462 236 A HA 0.236 4.447 4.320 -0.182 0.000 0.261 236 A C 0.022 177.566 177.584 -0.067 0.000 1.323 236 A CA -0.429 51.581 52.037 -0.044 0.000 0.913 236 A CB -1.392 17.593 19.000 -0.025 0.000 1.028 236 A HN 0.482 nan 8.150 nan 0.000 0.511 237 N N 0.000 118.666 118.700 -0.057 0.000 1.763 237 N HA 0.000 4.631 4.740 -0.182 0.000 0.220 237 N CA 0.000 53.017 53.050 -0.056 0.000 0.885 237 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667