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 1hqw_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 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N 2.310 122.703 120.400 -0.012 0.000 2.348 2 D HA 0.425 4.954 4.640 -0.185 0.000 0.253 2 D C -0.511 175.789 176.300 -0.000 0.000 1.161 2 D CA 0.666 54.654 54.000 -0.021 0.000 0.876 2 D CB 0.874 41.633 40.800 -0.069 0.000 1.160 2 D HN 0.345 nan 8.370 nan 0.000 0.459 3 T N 3.747 118.310 114.554 0.016 0.000 2.727 3 T HA 0.266 4.505 4.350 -0.185 0.000 0.295 3 T C 0.465 175.186 174.700 0.035 0.000 0.915 3 T CA -0.431 61.691 62.100 0.036 0.000 1.066 3 T CB 0.389 69.281 68.868 0.040 0.000 0.891 3 T HN 0.141 nan 8.240 nan 0.000 0.516 4 I N 3.912 124.513 120.570 0.052 0.000 2.433 4 I HA 0.488 4.547 4.170 -0.185 0.000 0.292 4 I C -0.284 175.901 176.117 0.114 0.000 1.001 4 I CA -0.933 60.386 61.300 0.031 0.000 1.119 4 I CB 1.892 39.797 38.000 -0.157 0.000 1.289 4 I HN 0.285 nan 8.210 nan 0.000 0.438 5 V N 5.149 125.121 119.914 0.096 0.000 2.525 5 V HA 0.832 4.841 4.120 -0.185 0.000 0.299 5 V C -0.210 175.958 176.094 0.124 0.000 1.034 5 V CA -0.383 61.992 62.300 0.126 0.000 0.863 5 V CB 1.806 33.692 31.823 0.105 0.000 0.999 5 V HN 0.931 nan 8.190 nan 0.000 0.423 6 A N 4.353 127.274 122.820 0.168 0.000 2.587 6 A HA 0.906 5.115 4.320 -0.185 0.000 0.293 6 A C -1.490 176.222 177.584 0.213 0.000 1.087 6 A CA -0.584 51.556 52.037 0.171 0.000 0.692 6 A CB 2.265 21.332 19.000 0.112 0.000 1.291 6 A HN 0.599 nan 8.150 nan 0.000 0.407 7 V N 2.412 122.486 119.914 0.267 0.000 2.334 7 V HA 0.358 4.367 4.120 -0.185 0.000 0.281 7 V C -0.089 176.105 176.094 0.166 0.000 1.016 7 V CA -0.321 62.119 62.300 0.233 0.000 0.832 7 V CB 1.002 33.007 31.823 0.303 0.000 0.999 7 V HN 0.970 nan 8.190 nan 0.000 0.439 8 E N 5.395 125.650 120.200 0.091 0.000 2.216 8 E HA 0.590 4.829 4.350 -0.185 0.000 0.279 8 E C -1.237 175.316 176.600 -0.078 0.000 0.997 8 E CA -0.906 55.511 56.400 0.028 0.000 0.817 8 E CB 1.637 31.362 29.700 0.043 0.000 1.096 8 E HN 0.346 nan 8.360 nan 0.000 0.393 9 L N 3.316 124.462 121.223 -0.129 0.000 2.360 9 L HA 0.211 4.440 4.340 -0.185 0.000 0.265 9 L C -0.579 176.290 176.870 -0.001 0.000 1.066 9 L CA -0.261 54.409 54.840 -0.284 0.000 0.929 9 L CB 0.592 42.341 42.059 -0.516 0.000 1.306 9 L HN 0.623 nan 8.230 nan 0.000 0.434 10 D N 0.742 121.112 120.400 -0.050 0.000 2.365 10 D HA 0.086 4.615 4.640 -0.185 0.000 0.237 10 D C 1.304 177.648 176.300 0.074 0.000 1.190 10 D CA 0.103 54.056 54.000 -0.078 0.000 0.867 10 D CB 1.272 41.828 40.800 -0.407 0.000 1.050 10 D HN 0.577 nan 8.370 nan 0.000 0.491 11 T N 1.155 115.813 114.554 0.173 0.000 3.067 11 T HA -0.022 4.217 4.350 -0.185 0.000 0.261 11 T C 0.709 175.496 174.700 0.146 0.000 1.110 11 T CA 0.356 62.547 62.100 0.152 0.000 1.113 11 T CB -0.082 68.870 68.868 0.140 0.000 0.917 11 T HN 0.361 nan 8.240 nan 0.000 0.499 12 Y N 3.212 123.537 120.300 0.042 0.000 2.331 12 Y HA 0.446 4.885 4.550 -0.186 0.000 0.334 12 Y C -2.753 173.184 175.900 0.061 0.000 0.960 12 Y CA -2.876 55.235 58.100 0.019 0.000 1.130 12 Y CB 2.181 40.633 38.460 -0.014 0.000 1.164 12 Y HN -0.054 nan 8.280 nan 0.000 0.458 13 P HA 0.151 nan 4.420 nan 0.000 0.277 13 P C -1.494 175.815 177.300 0.015 0.000 1.354 13 P CA -0.149 62.920 63.100 -0.051 0.000 0.891 13 P CB 0.257 31.834 31.700 -0.204 0.000 1.058 14 N N 1.749 120.535 118.700 0.142 0.000 2.949 14 N HA 0.068 4.697 4.740 -0.185 0.000 0.243 14 N C 1.604 177.136 175.510 0.036 0.000 1.113 14 N CA -0.301 52.832 53.050 0.139 0.000 0.980 14 N CB 0.381 38.957 38.487 0.148 0.000 1.256 14 N HN 0.333 nan 8.380 nan 0.000 0.508 15 T N -1.875 112.671 114.554 -0.013 0.000 2.778 15 T HA -0.287 3.952 4.350 -0.185 0.000 0.269 15 T C 1.401 176.081 174.700 -0.034 0.000 1.050 15 T CA 1.497 63.565 62.100 -0.053 0.000 1.137 15 T CB -0.214 68.611 68.868 -0.071 0.000 0.860 15 T HN 0.507 nan 8.240 nan 0.000 0.468 16 D N 2.465 122.859 120.400 -0.010 0.000 2.218 16 D HA -0.133 4.396 4.640 -0.185 0.000 0.204 16 D C 1.891 178.182 176.300 -0.015 0.000 0.976 16 D CA 1.260 55.254 54.000 -0.009 0.000 0.853 16 D CB -0.455 40.347 40.800 0.002 0.000 0.939 16 D HN 0.773 nan 8.370 nan 0.000 0.481 17 I N -4.601 115.962 120.570 -0.011 0.000 3.914 17 I HA 0.528 4.587 4.170 -0.185 0.000 0.333 17 I C 1.205 177.302 176.117 -0.034 0.000 1.449 17 I CA 0.002 61.290 61.300 -0.021 0.000 1.135 17 I CB 0.653 38.646 38.000 -0.011 0.000 1.073 17 I HN 0.078 nan 8.210 nan 0.000 0.401 18 G N 0.728 109.502 108.800 -0.044 0.000 2.194 18 G HA2 -0.235 3.613 3.960 -0.185 0.000 0.236 18 G HA3 -0.235 3.613 3.960 -0.185 0.000 0.236 18 G C -0.255 174.587 174.900 -0.095 0.000 0.987 18 G CA 0.004 45.065 45.100 -0.065 0.000 0.635 18 G HN 0.473 nan 8.290 nan 0.000 0.520 19 D N 2.692 123.045 120.400 -0.079 0.000 2.424 19 D HA 0.408 4.937 4.640 -0.185 0.000 0.244 19 D C -1.217 174.894 176.300 -0.315 0.000 1.134 19 D CA -0.789 53.120 54.000 -0.152 0.000 0.881 19 D CB 1.358 42.172 40.800 0.023 0.000 1.191 19 D HN 0.248 nan 8.370 nan 0.000 0.445 20 P HA 0.056 nan 4.420 nan 0.000 0.275 20 P C -0.140 176.728 177.300 -0.720 0.000 1.270 20 P CA -0.427 62.265 63.100 -0.680 0.000 0.791 20 P CB 0.525 31.658 31.700 -0.945 0.000 1.089 21 S N -0.662 114.599 115.700 -0.732 0.000 2.942 21 S HA 0.155 4.514 4.470 -0.185 0.000 0.244 21 S C -0.182 174.248 174.600 -0.284 0.000 1.011 21 S CA 0.072 58.027 58.200 -0.407 0.000 1.102 21 S CB -1.505 61.595 63.200 -0.167 0.000 0.812 21 S HN 0.450 nan 8.310 nan 0.000 0.486 22 Y N -3.459 116.824 120.300 -0.028 0.000 2.713 22 Y HA 0.584 5.023 4.550 -0.185 0.000 0.335 22 Y C -3.604 172.396 175.900 0.168 0.000 1.222 22 Y CA -3.465 54.647 58.100 0.019 0.000 1.061 22 Y CB -0.317 38.154 38.460 0.019 0.000 1.314 22 Y HN -0.238 nan 8.280 nan 0.000 0.453 23 P HA 0.191 nan 4.420 nan 0.000 0.267 23 P C -0.809 176.874 177.300 0.639 0.000 1.200 23 P CA 0.861 64.161 63.100 0.334 0.000 0.772 23 P CB 0.255 31.965 31.700 0.017 0.000 0.855 24 H N 0.522 119.896 119.070 0.507 0.000 2.950 24 H HA 0.455 4.900 4.556 -0.185 0.000 0.307 24 H C -1.108 174.435 175.328 0.358 0.000 1.403 24 H CA -1.010 55.334 56.048 0.494 0.000 1.145 24 H CB 0.278 30.259 29.762 0.364 0.000 1.844 24 H HN 0.301 nan 8.280 nan 0.000 0.515 25 I N -0.511 120.205 120.570 0.242 0.000 2.493 25 I HA 0.887 4.946 4.170 -0.185 0.000 0.298 25 I C -0.151 176.052 176.117 0.142 0.000 0.998 25 I CA -0.799 60.505 61.300 0.006 0.000 1.137 25 I CB 2.070 39.989 38.000 -0.135 0.000 1.310 25 I HN 0.790 nan 8.210 nan 0.000 0.445 26 G N 5.291 114.148 108.800 0.095 0.000 2.718 26 G HA2 0.635 4.484 3.960 -0.185 0.000 0.295 26 G HA3 0.635 4.484 3.960 -0.185 0.000 0.295 26 G C -1.418 173.533 174.900 0.085 0.000 1.421 26 G CA -0.798 44.378 45.100 0.126 0.000 0.902 26 G HN 0.639 nan 8.290 nan 0.000 0.501 27 I N 1.946 122.545 120.570 0.049 0.000 2.307 27 I HA 0.227 4.286 4.170 -0.185 0.000 0.289 27 I C -0.892 175.200 176.117 -0.043 0.000 1.021 27 I CA -0.667 60.654 61.300 0.034 0.000 1.224 27 I CB 1.385 39.410 38.000 0.042 0.000 1.376 27 I HN 0.205 nan 8.210 nan 0.000 0.470 28 D N 8.010 128.437 120.400 0.044 0.000 2.280 28 D HA 0.383 4.912 4.640 -0.185 0.000 0.236 28 D C -0.233 176.116 176.300 0.082 0.000 1.082 28 D CA -0.196 53.828 54.000 0.039 0.000 0.834 28 D CB 2.145 43.046 40.800 0.168 0.000 1.100 28 D HN 0.163 nan 8.370 nan 0.000 0.486 29 I N 2.479 123.053 120.570 0.006 0.000 2.405 29 I HA 0.127 4.186 4.170 -0.185 0.000 0.280 29 I C 1.040 177.193 176.117 0.060 0.000 1.027 29 I CA -0.493 60.846 61.300 0.065 0.000 1.161 29 I CB 0.713 38.752 38.000 0.064 0.000 1.300 29 I HN 0.455 nan 8.210 nan 0.000 0.463 30 K N 1.578 122.075 120.400 0.162 0.000 3.572 30 K HA -0.207 4.002 4.320 -0.185 0.000 0.306 30 K C 0.484 177.098 176.600 0.022 0.000 1.286 30 K CA 1.434 57.830 56.287 0.181 0.000 1.010 30 K CB -0.772 31.779 32.500 0.085 0.000 1.268 30 K HN 0.609 nan 8.250 nan 0.000 0.438 31 S N -0.607 114.894 115.700 -0.331 0.000 2.564 31 S HA 0.397 4.756 4.470 -0.185 0.000 0.274 31 S C 0.313 174.171 174.600 -1.237 0.000 1.124 31 S CA -0.361 57.336 58.200 -0.838 0.000 0.869 31 S CB 2.413 65.385 63.200 -0.380 0.000 1.105 31 S HN 0.079 nan 8.310 nan 0.000 0.472 32 V N 3.684 122.755 119.914 -1.406 0.000 3.141 32 V HA 0.181 4.190 4.120 -0.185 0.000 0.265 32 V C 0.924 176.848 176.094 -0.283 0.000 1.126 32 V CA 1.230 63.110 62.300 -0.700 0.000 1.141 32 V CB -0.571 31.070 31.823 -0.304 0.000 0.743 32 V HN 0.714 nan 8.190 nan 0.000 0.492 33 R N 1.555 121.883 120.500 -0.286 0.000 2.612 33 R HA 0.246 4.475 4.340 -0.185 0.000 0.273 33 R C 0.513 176.730 176.300 -0.138 0.000 1.376 33 R CA -0.071 55.936 56.100 -0.156 0.000 1.171 33 R CB 0.157 30.373 30.300 -0.139 0.000 1.151 33 R HN 0.363 nan 8.270 nan 0.000 0.560 34 S N 2.630 118.280 115.700 -0.082 0.000 2.643 34 S HA -0.094 4.265 4.470 -0.185 0.000 0.310 34 S C 1.237 175.760 174.600 -0.128 0.000 1.253 34 S CA 0.184 58.341 58.200 -0.071 0.000 1.047 34 S CB 0.479 63.691 63.200 0.019 0.000 0.767 34 S HN 0.460 nan 8.310 nan 0.000 0.498 35 K N 1.312 121.570 120.400 -0.236 0.000 2.296 35 K HA 0.119 4.328 4.320 -0.185 0.000 0.200 35 K C 0.450 176.889 176.600 -0.269 0.000 1.048 35 K CA 0.821 56.894 56.287 -0.356 0.000 0.966 35 K CB -0.027 31.966 32.500 -0.844 0.000 0.754 35 K HN 0.473 nan 8.250 nan 0.000 0.466 36 K N 0.404 120.693 120.400 -0.185 0.000 2.557 36 K HA 0.165 4.374 4.320 -0.185 0.000 0.257 36 K C -1.411 175.214 176.600 0.041 0.000 0.933 36 K CA -0.258 56.015 56.287 -0.023 0.000 0.820 36 K CB 1.564 34.098 32.500 0.058 0.000 1.330 36 K HN 0.028 nan 8.250 nan 0.000 0.432 37 T N -0.146 114.457 114.554 0.082 0.000 2.887 37 T HA 0.946 5.185 4.350 -0.185 0.000 0.292 37 T C -1.011 173.788 174.700 0.166 0.000 1.087 37 T CA -0.919 61.268 62.100 0.145 0.000 1.009 37 T CB 1.876 70.821 68.868 0.127 0.000 1.203 37 T HN 0.638 nan 8.240 nan 0.000 0.518 38 A N 1.063 124.020 122.820 0.229 0.000 2.488 38 A HA 0.695 4.904 4.320 -0.185 0.000 0.298 38 A C -0.437 177.337 177.584 0.317 0.000 1.044 38 A CA -1.004 51.163 52.037 0.217 0.000 0.693 38 A CB 1.434 20.529 19.000 0.158 0.000 1.272 38 A HN 1.017 nan 8.150 nan 0.000 0.402 39 K N 1.126 121.675 120.400 0.248 0.000 2.448 39 K HA 0.157 4.366 4.320 -0.185 0.000 0.278 39 K C -1.084 175.698 176.600 0.304 0.000 1.009 39 K CA 0.214 56.612 56.287 0.186 0.000 0.995 39 K CB 0.416 32.721 32.500 -0.325 0.000 0.917 39 K HN 0.663 nan 8.250 nan 0.000 0.481 40 W N 5.706 127.099 121.300 0.154 0.000 2.554 40 W HA 0.311 4.861 4.660 -0.183 0.000 0.324 40 W C -1.194 175.401 176.519 0.126 0.000 1.018 40 W CA -1.179 56.253 57.345 0.144 0.000 1.243 40 W CB 0.707 30.267 29.460 0.167 0.000 1.345 40 W HN 0.485 nan 8.180 nan 0.000 0.441 41 N N 6.953 125.707 118.700 0.090 0.000 2.895 41 N HA 0.019 4.648 4.740 -0.185 0.000 0.277 41 N C 0.443 175.736 175.510 -0.362 0.000 1.185 41 N CA 0.087 53.067 53.050 -0.116 0.000 1.106 41 N CB 0.180 38.661 38.487 -0.010 0.000 1.422 41 N HN 0.482 nan 8.380 nan 0.000 0.521 42 M N 1.022 120.143 119.600 -0.799 0.000 2.252 42 M HA -0.010 4.359 4.480 -0.185 0.000 0.333 42 M C -0.394 175.586 176.300 -0.534 0.000 1.111 42 M CA 0.629 55.361 55.300 -0.947 0.000 1.140 42 M CB 0.422 32.310 32.600 -1.187 0.000 1.538 42 M HN 0.295 nan 8.290 nan 0.000 0.448 43 Q N 3.551 122.982 119.800 -0.615 0.000 2.401 43 Q HA 0.243 4.472 4.340 -0.185 0.000 0.260 43 Q C -0.855 174.964 176.000 -0.302 0.000 1.034 43 Q CA -0.616 54.850 55.803 -0.562 0.000 0.737 43 Q CB 0.997 29.206 28.738 -0.881 0.000 1.227 43 Q HN 0.603 nan 8.270 nan 0.000 0.488 44 N N 1.070 119.667 118.700 -0.172 0.000 2.411 44 N HA -0.012 4.617 4.740 -0.185 0.000 0.261 44 N C 0.919 176.409 175.510 -0.034 0.000 1.248 44 N CA 2.005 55.019 53.050 -0.061 0.000 0.885 44 N CB 0.613 39.063 38.487 -0.063 0.000 1.062 44 N HN 0.886 nan 8.380 nan 0.000 0.471 45 G N 2.122 110.942 108.800 0.034 0.000 2.179 45 G HA2 -0.228 3.621 3.960 -0.185 0.000 0.260 45 G HA3 -0.228 3.621 3.960 -0.185 0.000 0.260 45 G C -0.196 174.734 174.900 0.051 0.000 0.977 45 G CA 0.226 45.351 45.100 0.042 0.000 0.641 45 G HN 0.594 nan 8.290 nan 0.000 0.533 46 K N 0.372 120.808 120.400 0.061 0.000 2.156 46 K HA 0.658 4.867 4.320 -0.185 0.000 0.254 46 K C 0.257 177.012 176.600 0.258 0.000 0.950 46 K CA -0.855 55.492 56.287 0.100 0.000 0.849 46 K CB 2.235 34.707 32.500 -0.047 0.000 1.100 46 K HN 0.092 nan 8.250 nan 0.000 0.434 47 V N 2.162 122.168 119.914 0.152 0.000 2.470 47 V HA 0.310 4.319 4.120 -0.185 0.000 0.276 47 V C 0.904 176.899 176.094 -0.165 0.000 1.040 47 V CA -0.133 62.165 62.300 -0.003 0.000 1.008 47 V CB 0.844 32.657 31.823 -0.018 0.000 0.990 47 V HN 0.864 nan 8.190 nan 0.000 0.477 48 G N 3.515 111.821 108.800 -0.824 0.000 2.597 48 G HA2 0.716 4.565 3.960 -0.185 0.000 0.317 48 G HA3 0.716 4.565 3.960 -0.185 0.000 0.317 48 G C -0.749 173.399 174.900 -1.254 0.000 1.230 48 G CA -0.493 43.765 45.100 -1.404 0.000 0.996 48 G HN 0.571 nan 8.290 nan 0.000 0.490 49 T N -0.180 113.880 114.554 -0.823 0.000 2.921 49 T HA 0.655 4.894 4.350 -0.185 0.000 0.297 49 T C -0.402 173.993 174.700 -0.507 0.000 1.013 49 T CA -0.142 61.617 62.100 -0.569 0.000 0.990 49 T CB 1.641 70.267 68.868 -0.404 0.000 1.023 49 T HN 0.957 nan 8.240 nan 0.000 0.447 50 A N 2.937 125.353 122.820 -0.672 0.000 2.342 50 A HA 0.746 4.955 4.320 -0.185 0.000 0.323 50 A C -0.873 176.319 177.584 -0.653 0.000 1.125 50 A CA -0.760 50.883 52.037 -0.656 0.000 0.785 50 A CB 0.774 19.237 19.000 -0.896 0.000 1.221 50 A HN 0.893 nan 8.150 nan 0.000 0.463 51 H N 2.160 121.128 119.070 -0.170 0.000 2.539 51 H HA 0.483 4.925 4.556 -0.189 0.000 0.332 51 H C -1.302 174.004 175.328 -0.036 0.000 1.031 51 H CA -0.252 55.746 56.048 -0.082 0.000 1.206 51 H CB 1.429 31.153 29.762 -0.063 0.000 1.446 51 H HN 0.484 nan 8.280 nan 0.000 0.496 52 I N 5.026 125.655 120.570 0.100 0.000 2.404 52 I HA 0.321 4.380 4.170 -0.185 0.000 0.293 52 I C 0.343 176.526 176.117 0.110 0.000 0.992 52 I CA -0.510 60.863 61.300 0.122 0.000 1.149 52 I CB 1.585 39.662 38.000 0.129 0.000 1.315 52 I HN 0.451 nan 8.210 nan 0.000 0.446 53 I N 3.139 123.746 120.570 0.062 0.000 2.865 53 I HA 0.747 4.806 4.170 -0.185 0.000 0.302 53 I C -1.737 174.298 176.117 -0.135 0.000 1.140 53 I CA -1.041 60.216 61.300 -0.072 0.000 1.021 53 I CB 2.580 40.537 38.000 -0.071 0.000 1.233 53 I HN 0.617 nan 8.210 nan 0.000 0.427 54 Y N 3.749 123.726 120.300 -0.538 0.000 2.465 54 Y HA 0.485 4.922 4.550 -0.188 0.000 0.323 54 Y C -2.043 173.599 175.900 -0.430 0.000 1.191 54 Y CA -0.670 57.120 58.100 -0.518 0.000 1.082 54 Y CB 1.709 39.718 38.460 -0.751 0.000 1.334 54 Y HN 0.965 nan 8.280 nan 0.000 0.449 55 N N 0.696 118.790 118.700 -1.009 0.000 2.242 55 N HA 0.393 5.022 4.740 -0.185 0.000 0.292 55 N C -0.348 174.643 175.510 -0.864 0.000 1.125 55 N CA -0.313 52.324 53.050 -0.689 0.000 0.783 55 N CB 2.042 40.308 38.487 -0.367 0.000 1.558 55 N HN 0.442 nan 8.380 nan 0.000 0.472 56 S N -0.045 115.407 115.700 -0.413 0.000 2.474 56 S HA -0.092 4.267 4.470 -0.185 0.000 0.235 56 S C 1.276 175.788 174.600 -0.147 0.000 0.997 56 S CA 0.708 58.796 58.200 -0.188 0.000 0.949 56 S CB -0.442 62.766 63.200 0.014 0.000 0.766 56 S HN 0.392 nan 8.310 nan 0.000 0.517 57 V N 2.437 122.245 119.914 -0.177 0.000 2.273 57 V HA -0.068 3.941 4.120 -0.185 0.000 0.242 57 V C 2.250 178.268 176.094 -0.126 0.000 1.035 57 V CA 1.873 64.102 62.300 -0.119 0.000 1.013 57 V CB -0.709 31.049 31.823 -0.109 0.000 0.652 57 V HN 0.384 nan 8.190 nan 0.000 0.452 58 D N -0.245 120.049 120.400 -0.177 0.000 2.234 58 D HA -0.029 4.500 4.640 -0.185 0.000 0.205 58 D C 0.878 177.093 176.300 -0.142 0.000 0.962 58 D CA 0.392 54.303 54.000 -0.148 0.000 0.855 58 D CB -0.232 40.475 40.800 -0.155 0.000 0.951 58 D HN 0.430 nan 8.370 nan 0.000 0.500 59 K N -0.035 120.225 120.400 -0.234 0.000 3.244 59 K HA -0.230 3.979 4.320 -0.185 0.000 0.270 59 K C 0.026 176.648 176.600 0.038 0.000 1.016 59 K CA 0.253 56.484 56.287 -0.094 0.000 0.754 59 K CB -1.194 31.319 32.500 0.022 0.000 1.326 59 K HN 0.155 nan 8.250 nan 0.000 0.465 60 R N 1.344 121.842 120.500 -0.003 0.000 2.515 60 R HA 0.319 4.548 4.340 -0.185 0.000 0.291 60 R C -1.479 174.974 176.300 0.254 0.000 1.046 60 R CA -0.921 55.244 56.100 0.108 0.000 0.914 60 R CB 0.998 31.304 30.300 0.011 0.000 1.191 60 R HN 0.130 nan 8.270 nan 0.000 0.435 61 L N 3.311 124.741 121.223 0.345 0.000 2.260 61 L HA 0.465 4.694 4.340 -0.185 0.000 0.289 61 L C -1.121 175.887 176.870 0.230 0.000 1.057 61 L CA 0.497 55.539 54.840 0.336 0.000 0.811 61 L CB 1.477 43.729 42.059 0.321 0.000 1.184 61 L HN 0.582 nan 8.230 nan 0.000 0.429 62 S N 3.368 119.169 115.700 0.168 0.000 2.599 62 S HA 0.977 5.336 4.470 -0.185 0.000 0.294 62 S C -0.832 173.840 174.600 0.119 0.000 1.094 62 S CA -0.434 57.841 58.200 0.124 0.000 0.931 62 S CB 1.885 65.128 63.200 0.071 0.000 1.093 62 S HN 0.895 nan 8.310 nan 0.000 0.488 63 A N 1.155 124.033 122.820 0.097 0.000 2.515 63 A HA 0.814 5.023 4.320 -0.185 0.000 0.298 63 A C -1.590 176.021 177.584 0.044 0.000 1.059 63 A CA -0.654 51.429 52.037 0.076 0.000 0.698 63 A CB 1.377 20.421 19.000 0.072 0.000 1.289 63 A HN 0.635 nan 8.150 nan 0.000 0.404 64 V N 2.004 121.943 119.914 0.041 0.000 2.524 64 V HA 0.475 4.484 4.120 -0.185 0.000 0.297 64 V C -0.750 175.339 176.094 -0.007 0.000 1.035 64 V CA -0.518 61.808 62.300 0.043 0.000 0.867 64 V CB 1.528 33.406 31.823 0.092 0.000 1.004 64 V HN 0.722 nan 8.190 nan 0.000 0.426 65 V N 4.439 124.306 119.914 -0.077 0.000 2.417 65 V HA 0.808 4.817 4.120 -0.185 0.000 0.291 65 V C 0.142 176.223 176.094 -0.021 0.000 1.024 65 V CA -0.189 62.016 62.300 -0.159 0.000 0.861 65 V CB 1.765 33.324 31.823 -0.439 0.000 0.985 65 V HN 1.026 nan 8.190 nan 0.000 0.436 66 S N 3.918 119.586 115.700 -0.052 0.000 2.661 66 S HA 0.874 5.233 4.470 -0.185 0.000 0.285 66 S C -1.501 173.029 174.600 -0.116 0.000 1.138 66 S CA -0.838 57.385 58.200 0.038 0.000 0.855 66 S CB 1.951 65.192 63.200 0.068 0.000 1.136 66 S HN 0.401 nan 8.310 nan 0.000 0.484 67 Y N -0.269 120.086 120.300 0.091 0.000 2.545 67 Y HA 0.595 5.036 4.550 -0.182 0.000 0.348 67 Y C -2.705 173.211 175.900 0.027 0.000 1.002 67 Y CA -2.115 56.010 58.100 0.041 0.000 1.039 67 Y CB 1.655 40.157 38.460 0.071 0.000 1.271 67 Y HN 0.480 nan 8.280 nan 0.000 0.467 68 P HA 0.141 nan 4.420 nan 0.000 0.268 68 P C -0.515 176.842 177.300 0.095 0.000 1.204 68 P CA 0.522 63.683 63.100 0.102 0.000 0.768 68 P CB 0.363 32.107 31.700 0.073 0.000 0.842 69 N N -0.947 117.795 118.700 0.070 0.000 2.878 69 N HA -0.178 4.451 4.740 -0.185 0.000 0.247 69 N C -0.253 175.292 175.510 0.059 0.000 1.021 69 N CA 1.607 54.688 53.050 0.052 0.000 0.873 69 N CB -1.875 36.633 38.487 0.036 0.000 1.128 69 N HN 0.559 nan 8.380 nan 0.000 0.571 70 A N -0.798 122.077 122.820 0.091 0.000 2.430 70 A HA 0.642 4.851 4.320 -0.185 0.000 0.300 70 A C -0.657 176.992 177.584 0.109 0.000 1.124 70 A CA -0.672 51.424 52.037 0.098 0.000 0.766 70 A CB 1.452 20.532 19.000 0.135 0.000 1.328 70 A HN 0.043 nan 8.150 nan 0.000 0.424 71 D N 0.901 121.361 120.400 0.100 0.000 2.339 71 D HA 0.399 4.928 4.640 -0.185 0.000 0.245 71 D C 0.127 176.510 176.300 0.138 0.000 1.115 71 D CA 0.453 54.510 54.000 0.096 0.000 0.917 71 D CB 1.250 42.094 40.800 0.073 0.000 1.192 71 D HN 0.381 nan 8.370 nan 0.000 0.428 72 S N -0.143 115.627 115.700 0.117 0.000 2.652 72 S HA 0.592 4.951 4.470 -0.185 0.000 0.270 72 S C -0.106 174.574 174.600 0.133 0.000 1.243 72 S CA -0.815 57.463 58.200 0.129 0.000 0.999 72 S CB 1.575 64.828 63.200 0.088 0.000 0.973 72 S HN 0.547 nan 8.310 nan 0.000 0.544 73 A N 1.538 124.440 122.820 0.137 0.000 2.331 73 A HA 0.736 4.945 4.320 -0.185 0.000 0.320 73 A C -0.390 177.234 177.584 0.066 0.000 1.138 73 A CA -0.621 51.493 52.037 0.129 0.000 0.790 73 A CB 0.804 19.921 19.000 0.195 0.000 1.206 73 A HN 0.648 nan 8.150 nan 0.000 0.470 74 T N 1.017 115.613 114.554 0.069 0.000 2.886 74 T HA 0.613 4.852 4.350 -0.185 0.000 0.292 74 T C -1.159 173.584 174.700 0.072 0.000 1.012 74 T CA -0.531 61.603 62.100 0.057 0.000 0.982 74 T CB 1.559 70.457 68.868 0.051 0.000 1.018 74 T HN 1.136 nan 8.240 nan 0.000 0.451 75 V N 1.909 121.868 119.914 0.075 0.000 2.808 75 V HA 0.817 4.826 4.120 -0.185 0.000 0.308 75 V C -1.288 174.876 176.094 0.116 0.000 1.099 75 V CA -0.238 62.121 62.300 0.099 0.000 0.920 75 V CB 2.339 34.226 31.823 0.107 0.000 1.014 75 V HN 0.990 nan 8.190 nan 0.000 0.425 76 S N 4.893 120.676 115.700 0.137 0.000 2.570 76 S HA 0.811 5.170 4.470 -0.185 0.000 0.286 76 S C -1.921 172.828 174.600 0.249 0.000 1.099 76 S CA -0.458 57.839 58.200 0.161 0.000 0.913 76 S CB 1.887 65.151 63.200 0.105 0.000 1.085 76 S HN 0.868 nan 8.310 nan 0.000 0.480 77 Y N 1.194 121.548 120.300 0.091 0.000 2.442 77 Y HA 0.293 4.731 4.550 -0.186 0.000 0.330 77 Y C -1.572 174.391 175.900 0.105 0.000 1.100 77 Y CA -0.807 57.347 58.100 0.090 0.000 1.034 77 Y CB 1.225 39.743 38.460 0.096 0.000 1.285 77 Y HN 0.605 nan 8.280 nan 0.000 0.440 78 D N 5.249 125.373 120.400 -0.460 0.000 2.325 78 D HA 0.362 4.891 4.640 -0.185 0.000 0.251 78 D C -1.150 174.892 176.300 -0.431 0.000 1.196 78 D CA 0.516 54.328 54.000 -0.314 0.000 0.866 78 D CB 1.815 42.471 40.800 -0.240 0.000 1.101 78 D HN 0.347 nan 8.370 nan 0.000 0.476 79 V N 3.022 122.894 119.914 -0.069 0.000 2.752 79 V HA 0.071 4.080 4.120 -0.185 0.000 0.302 79 V C -1.436 174.768 176.094 0.183 0.000 1.133 79 V CA -0.867 61.459 62.300 0.043 0.000 0.919 79 V CB 2.342 34.280 31.823 0.192 0.000 1.026 79 V HN 0.337 nan 8.190 nan 0.000 0.429 80 D N 5.713 126.195 120.400 0.136 0.000 2.453 80 D HA 0.244 4.773 4.640 -0.185 0.000 0.223 80 D C 1.303 177.693 176.300 0.150 0.000 1.183 80 D CA 0.008 54.116 54.000 0.180 0.000 0.933 80 D CB 0.783 41.648 40.800 0.107 0.000 1.038 80 D HN 0.606 nan 8.370 nan 0.000 0.513 81 L N 2.235 123.549 121.223 0.152 0.000 2.197 81 L HA -0.215 4.014 4.340 -0.185 0.000 0.215 81 L C 1.473 178.387 176.870 0.073 0.000 1.095 81 L CA 0.967 55.828 54.840 0.035 0.000 0.764 81 L CB -0.125 41.825 42.059 -0.181 0.000 0.897 81 L HN 0.338 nan 8.230 nan 0.000 0.436 82 D N -0.043 120.423 120.400 0.110 0.000 2.182 82 D HA -0.159 4.370 4.640 -0.185 0.000 0.201 82 D C 1.711 177.980 176.300 -0.051 0.000 0.986 82 D CA 1.036 55.044 54.000 0.014 0.000 0.847 82 D CB -0.288 40.508 40.800 -0.006 0.000 0.942 82 D HN 0.343 nan 8.370 nan 0.000 0.467 83 N N -0.285 118.413 118.700 -0.003 0.000 2.515 83 N HA -0.030 4.599 4.740 -0.185 0.000 0.185 83 N C 1.438 176.951 175.510 0.005 0.000 1.109 83 N CA 0.155 53.198 53.050 -0.012 0.000 0.903 83 N CB 0.739 39.233 38.487 0.012 0.000 0.969 83 N HN 0.144 nan 8.380 nan 0.000 0.450 84 V N -0.407 119.520 119.914 0.021 0.000 3.090 84 V HA 0.240 4.249 4.120 -0.185 0.000 0.237 84 V C 0.741 176.853 176.094 0.030 0.000 1.209 84 V CA 0.302 62.624 62.300 0.035 0.000 1.209 84 V CB 0.511 32.371 31.823 0.061 0.000 0.971 84 V HN -0.006 nan 8.190 nan 0.000 0.477 85 L N 2.274 123.515 121.223 0.030 0.000 2.344 85 L HA 0.470 4.699 4.340 -0.185 0.000 0.272 85 L C -2.074 174.815 176.870 0.031 0.000 1.035 85 L CA -1.727 53.136 54.840 0.037 0.000 0.807 85 L CB 1.205 43.293 42.059 0.049 0.000 1.237 85 L HN 0.112 nan 8.230 nan 0.000 0.442 86 P HA 0.011 nan 4.420 nan 0.000 0.275 86 P C 0.145 177.507 177.300 0.103 0.000 1.270 86 P CA -0.301 62.838 63.100 0.066 0.000 0.791 86 P CB 0.892 32.647 31.700 0.092 0.000 1.089 87 E N -0.516 119.770 120.200 0.144 0.000 2.072 87 E HA -0.126 4.113 4.350 -0.185 0.000 0.191 87 E C -0.241 176.390 176.600 0.053 0.000 0.985 87 E CA 0.921 57.434 56.400 0.189 0.000 0.801 87 E CB 0.019 29.894 29.700 0.292 0.000 0.750 87 E HN 0.394 nan 8.360 nan 0.000 0.452 88 W N 0.661 122.046 121.300 0.141 0.000 2.475 88 W HA 0.358 4.907 4.660 -0.186 0.000 0.317 88 W C -0.274 176.278 176.519 0.054 0.000 1.046 88 W CA -0.851 56.542 57.345 0.079 0.000 1.215 88 W CB 1.470 30.921 29.460 -0.014 0.000 1.335 88 W HN -0.161 nan 8.180 nan 0.000 0.471 89 V N 0.709 120.780 119.914 0.262 0.000 3.119 89 V HA 0.726 4.735 4.120 -0.185 0.000 0.311 89 V C -0.899 175.256 176.094 0.100 0.000 1.259 89 V CA -1.696 60.684 62.300 0.134 0.000 1.067 89 V CB 2.228 34.084 31.823 0.054 0.000 1.123 89 V HN 0.524 nan 8.190 nan 0.000 0.463 90 R N -0.176 120.325 120.500 0.002 0.000 2.673 90 R HA 0.775 5.004 4.340 -0.185 0.000 0.281 90 R C -1.303 174.873 176.300 -0.208 0.000 0.991 90 R CA -0.483 55.589 56.100 -0.047 0.000 0.896 90 R CB 2.375 32.654 30.300 -0.035 0.000 1.201 90 R HN 1.008 nan 8.270 nan 0.000 0.457 91 V N -0.344 119.425 119.914 -0.241 0.000 2.732 91 V HA 1.034 5.043 4.120 -0.185 0.000 0.310 91 V C 0.183 176.076 176.094 -0.334 0.000 1.053 91 V CA -0.324 61.717 62.300 -0.431 0.000 0.957 91 V CB 1.574 33.118 31.823 -0.466 0.000 1.018 91 V HN 0.918 nan 8.190 nan 0.000 0.452 92 G N 1.653 109.989 108.800 -0.774 0.000 2.489 92 G HA2 0.612 4.461 3.960 -0.185 0.000 0.305 92 G HA3 0.612 4.461 3.960 -0.185 0.000 0.305 92 G C -1.979 172.419 174.900 -0.836 0.000 1.311 92 G CA -0.969 43.730 45.100 -0.668 0.000 0.813 92 G HN 0.844 nan 8.290 nan 0.000 0.480 93 L N 0.247 121.129 121.223 -0.568 0.000 2.381 93 L HA 0.798 5.027 4.340 -0.185 0.000 0.268 93 L C -0.092 176.745 176.870 -0.054 0.000 0.997 93 L CA -0.849 53.743 54.840 -0.413 0.000 0.818 93 L CB 2.320 43.920 42.059 -0.766 0.000 1.310 93 L HN 0.589 nan 8.230 nan 0.000 0.416 94 S N 1.131 116.808 115.700 -0.039 0.000 2.569 94 S HA 0.964 5.323 4.470 -0.185 0.000 0.280 94 S C -1.419 173.111 174.600 -0.117 0.000 1.111 94 S CA -0.206 57.941 58.200 -0.088 0.000 0.887 94 S CB 2.044 65.114 63.200 -0.217 0.000 1.095 94 S HN 0.807 nan 8.310 nan 0.000 0.476 95 A N 1.647 124.401 122.820 -0.110 0.000 2.605 95 A HA 0.843 5.052 4.320 -0.185 0.000 0.294 95 A C -0.764 176.781 177.584 -0.065 0.000 1.062 95 A CA -0.283 51.709 52.037 -0.076 0.000 0.682 95 A CB 1.150 20.111 19.000 -0.064 0.000 1.278 95 A HN 1.647 nan 8.150 nan 0.000 0.410 96 S N -0.452 115.225 115.700 -0.039 0.000 2.625 96 S HA 0.934 5.293 4.470 -0.185 0.000 0.271 96 S C -0.604 173.991 174.600 -0.008 0.000 1.161 96 S CA 0.061 58.241 58.200 -0.033 0.000 0.820 96 S CB 1.570 64.745 63.200 -0.042 0.000 1.137 96 S HN 2.232 nan 8.310 nan 0.000 0.470 97 T N -1.688 112.859 114.554 -0.012 0.000 2.912 97 T HA 0.835 5.074 4.350 -0.185 0.000 0.299 97 T C 0.395 175.083 174.700 -0.019 0.000 1.052 97 T CA -0.245 61.855 62.100 0.000 0.000 0.996 97 T CB 1.253 70.127 68.868 0.009 0.000 1.070 97 T HN 1.194 nan 8.240 nan 0.000 0.465 98 G N 0.709 109.493 108.800 -0.026 0.000 3.414 98 G HA2 0.450 4.299 3.960 -0.185 0.000 0.196 98 G HA3 0.450 4.299 3.960 -0.185 0.000 0.196 98 G C 0.753 175.612 174.900 -0.069 0.000 1.486 98 G CA -0.832 44.237 45.100 -0.052 0.000 0.811 98 G HN 0.683 nan 8.290 nan 0.000 0.704 99 L N -0.450 120.709 121.223 -0.107 0.000 2.156 99 L HA 0.169 4.398 4.340 -0.185 0.000 0.208 99 L C 0.537 177.226 176.870 -0.301 0.000 1.095 99 L CA 0.611 55.321 54.840 -0.217 0.000 0.770 99 L CB -0.261 41.621 42.059 -0.295 0.000 0.914 99 L HN 0.208 nan 8.230 nan 0.000 0.439 100 Y N 0.534 120.765 120.300 -0.115 0.000 2.453 100 Y HA 0.342 4.781 4.550 -0.185 0.000 0.326 100 Y C 0.452 176.336 175.900 -0.027 0.000 1.186 100 Y CA -0.869 57.205 58.100 -0.044 0.000 1.200 100 Y CB 1.037 39.483 38.460 -0.024 0.000 1.247 100 Y HN -0.097 nan 8.280 nan 0.000 0.482 101 K N 0.966 121.467 120.400 0.168 0.000 2.372 101 K HA 0.752 4.961 4.320 -0.185 0.000 0.251 101 K C -1.485 175.182 176.600 0.111 0.000 1.055 101 K CA -0.866 55.482 56.287 0.101 0.000 0.879 101 K CB 2.919 35.451 32.500 0.052 0.000 1.384 101 K HN 0.870 nan 8.250 nan 0.000 0.465 102 E N -0.709 119.540 120.200 0.082 0.000 2.389 102 E HA 0.135 4.373 4.350 -0.185 0.000 0.281 102 E C -1.379 175.263 176.600 0.069 0.000 1.111 102 E CA -0.869 55.581 56.400 0.084 0.000 0.869 102 E CB 0.763 30.524 29.700 0.102 0.000 1.259 102 E HN 0.699 nan 8.360 nan 0.000 0.434 103 T N -0.226 114.374 114.554 0.076 0.000 2.904 103 T HA 0.443 4.682 4.350 -0.185 0.000 0.290 103 T C -0.109 174.642 174.700 0.086 0.000 1.018 103 T CA -0.603 61.537 62.100 0.068 0.000 1.075 103 T CB 0.311 69.222 68.868 0.071 0.000 0.986 103 T HN 0.515 nan 8.240 nan 0.000 0.523 104 N N 0.943 119.679 118.700 0.061 0.000 2.765 104 N HA 0.268 4.897 4.740 -0.185 0.000 0.277 104 N C -1.135 174.403 175.510 0.046 0.000 1.750 104 N CA -0.539 52.550 53.050 0.064 0.000 0.827 104 N CB 1.092 39.589 38.487 0.016 0.000 1.200 104 N HN 0.590 nan 8.380 nan 0.000 0.494 105 T N 1.301 115.911 114.554 0.095 0.000 2.806 105 T HA 0.358 4.597 4.350 -0.185 0.000 0.290 105 T C 0.110 174.881 174.700 0.119 0.000 0.966 105 T CA -0.194 61.949 62.100 0.071 0.000 1.060 105 T CB 1.125 70.046 68.868 0.088 0.000 0.927 105 T HN 0.095 nan 8.240 nan 0.000 0.485 106 I N 4.396 124.985 120.570 0.032 0.000 2.362 106 I HA 0.249 4.308 4.170 -0.185 0.000 0.289 106 I C 0.204 176.431 176.117 0.184 0.000 0.994 106 I CA -0.712 60.647 61.300 0.099 0.000 1.158 106 I CB 1.398 39.342 38.000 -0.093 0.000 1.315 106 I HN 0.518 nan 8.210 nan 0.000 0.451 107 L N 4.355 125.756 121.223 0.297 0.000 2.515 107 L HA 0.178 4.407 4.340 -0.185 0.000 0.223 107 L C 0.724 177.857 176.870 0.440 0.000 1.079 107 L CA 0.505 55.545 54.840 0.333 0.000 0.857 107 L CB -0.292 41.890 42.059 0.206 0.000 1.050 107 L HN 0.769 nan 8.230 nan 0.000 0.476 108 S N -2.638 113.356 115.700 0.491 0.000 2.543 108 S HA 0.547 4.906 4.470 -0.185 0.000 0.274 108 S C -2.056 172.935 174.600 0.650 0.000 1.149 108 S CA -0.762 57.726 58.200 0.479 0.000 0.866 108 S CB 1.573 64.948 63.200 0.292 0.000 1.111 108 S HN 0.095 nan 8.310 nan 0.000 0.457 109 W N 2.708 124.277 121.300 0.448 0.000 3.439 109 W HA 0.708 5.265 4.660 -0.173 0.000 0.323 109 W C -1.416 175.393 176.519 0.484 0.000 1.174 109 W CA -0.219 57.432 57.345 0.510 0.000 1.224 109 W CB 1.652 31.470 29.460 0.597 0.000 1.348 109 W HN 1.365 nan 8.180 nan 0.000 0.498 110 S N 4.931 120.843 115.700 0.353 0.000 2.546 110 S HA 0.871 5.230 4.470 -0.185 0.000 0.274 110 S C -1.679 172.703 174.600 -0.363 0.000 1.121 110 S CA -0.619 57.488 58.200 -0.156 0.000 0.887 110 S CB 2.519 65.699 63.200 -0.033 0.000 1.094 110 S HN 0.670 nan 8.310 nan 0.000 0.474 111 F N 0.728 119.983 119.950 -1.158 0.000 2.613 111 F HA 0.760 5.184 4.527 -0.172 0.000 0.310 111 F C -1.359 174.065 175.800 -0.626 0.000 1.085 111 F CA -0.084 57.372 58.000 -0.906 0.000 0.945 111 F CB 2.293 40.489 39.000 -1.340 0.000 1.298 111 F HN 0.754 nan 8.300 nan 0.000 0.455 112 T N 2.813 116.658 114.554 -1.181 0.000 3.293 112 T HA 0.442 4.681 4.350 -0.185 0.000 0.320 112 T C -1.467 172.789 174.700 -0.740 0.000 0.995 112 T CA -0.847 60.868 62.100 -0.643 0.000 1.041 112 T CB 1.174 69.904 68.868 -0.231 0.000 1.058 112 T HN 0.662 nan 8.240 nan 0.000 0.453 113 S N 3.136 118.601 115.700 -0.392 0.000 2.482 113 S HA 0.796 5.155 4.470 -0.185 0.000 0.303 113 S C -0.808 173.782 174.600 -0.017 0.000 1.091 113 S CA -1.057 57.085 58.200 -0.097 0.000 1.057 113 S CB 1.870 65.187 63.200 0.194 0.000 1.031 113 S HN 0.555 nan 8.310 nan 0.000 0.485 114 K N 1.812 122.207 120.400 -0.008 0.000 2.427 114 K HA 0.595 4.804 4.320 -0.185 0.000 0.252 114 K C -1.572 175.010 176.600 -0.031 0.000 0.931 114 K CA -0.594 55.675 56.287 -0.030 0.000 0.793 114 K CB 1.981 34.444 32.500 -0.062 0.000 1.211 114 K HN 0.600 nan 8.250 nan 0.000 0.426 115 L N 3.355 124.543 121.223 -0.059 0.000 2.406 115 L HA 0.404 4.633 4.340 -0.185 0.000 0.270 115 L C -0.829 175.980 176.870 -0.102 0.000 0.982 115 L CA -0.679 54.101 54.840 -0.100 0.000 0.843 115 L CB 1.591 43.553 42.059 -0.161 0.000 1.225 115 L HN 0.376 nan 8.230 nan 0.000 0.412 116 K N 2.334 122.673 120.400 -0.101 0.000 2.213 116 K HA 0.524 4.733 4.320 -0.185 0.000 0.270 116 K C -0.435 176.104 176.600 -0.102 0.000 1.002 116 K CA -0.484 55.746 56.287 -0.094 0.000 0.868 116 K CB 2.184 34.630 32.500 -0.088 0.000 1.093 116 K HN 0.448 nan 8.250 nan 0.000 0.454 117 S N 1.557 117.203 115.700 -0.090 0.000 2.669 117 S HA 0.027 4.386 4.470 -0.185 0.000 0.270 117 S C 1.152 175.712 174.600 -0.066 0.000 1.225 117 S CA -0.841 57.306 58.200 -0.089 0.000 0.991 117 S CB 0.566 63.722 63.200 -0.074 0.000 0.987 117 S HN 0.770 nan 8.310 nan 0.000 0.552 118 N N 0.036 118.701 118.700 -0.059 0.000 2.461 118 N HA -0.020 4.609 4.740 -0.185 0.000 0.188 118 N C -0.204 175.291 175.510 -0.024 0.000 1.134 118 N CA 0.007 53.032 53.050 -0.040 0.000 0.878 118 N CB -0.294 38.171 38.487 -0.037 0.000 0.972 118 N HN 0.249 nan 8.380 nan 0.000 0.456 119 S N -0.020 115.667 115.700 -0.022 0.000 2.601 119 S HA 0.211 4.570 4.470 -0.185 0.000 0.271 119 S C -0.019 174.591 174.600 0.016 0.000 1.305 119 S CA -0.550 57.648 58.200 -0.003 0.000 1.022 119 S CB 0.810 64.008 63.200 -0.003 0.000 0.940 119 S HN 0.223 nan 8.310 nan 0.000 0.525 120 T N 2.812 117.388 114.554 0.037 0.000 2.761 120 T HA 0.146 4.385 4.350 -0.185 0.000 0.287 120 T C 0.120 174.922 174.700 0.170 0.000 0.931 120 T CA 0.443 62.596 62.100 0.088 0.000 1.164 120 T CB -0.468 68.437 68.868 0.062 0.000 0.876 120 T HN 0.798 nan 8.240 nan 0.000 0.534 121 H N 0.046 119.102 119.070 -0.024 0.000 3.022 121 H HA -0.120 4.327 4.556 -0.181 0.000 0.258 121 H C -0.046 175.268 175.328 -0.024 0.000 1.212 121 H CA 0.640 56.674 56.048 -0.024 0.000 1.126 121 H CB -1.249 28.502 29.762 -0.019 0.000 1.267 121 H HN 0.514 nan 8.280 nan 0.000 0.345 122 E N 0.412 120.631 120.200 0.031 0.000 2.115 122 E HA 0.565 4.804 4.350 -0.185 0.000 0.282 122 E C -0.351 176.228 176.600 -0.035 0.000 0.987 122 E CA -0.158 56.244 56.400 0.003 0.000 0.797 122 E CB 1.214 30.913 29.700 -0.001 0.000 1.086 122 E HN 0.272 nan 8.360 nan 0.000 0.397 123 T N 3.307 117.841 114.554 -0.032 0.000 3.071 123 T HA 0.426 4.665 4.350 -0.185 0.000 0.311 123 T C -0.862 173.822 174.700 -0.027 0.000 1.042 123 T CA -0.994 61.077 62.100 -0.048 0.000 1.028 123 T CB 0.761 69.590 68.868 -0.065 0.000 1.068 123 T HN 0.187 nan 8.240 nan 0.000 0.451 124 N N 1.665 120.346 118.700 -0.031 0.000 2.400 124 N HA 0.819 5.448 4.740 -0.185 0.000 0.288 124 N C -0.829 174.684 175.510 0.005 0.000 1.024 124 N CA -0.434 52.615 53.050 -0.001 0.000 0.894 124 N CB 1.702 40.187 38.487 -0.003 0.000 1.173 124 N HN 0.914 nan 8.380 nan 0.000 0.487 125 A N 1.130 123.972 122.820 0.035 0.000 2.572 125 A HA 0.760 4.969 4.320 -0.185 0.000 0.295 125 A C -1.868 175.771 177.584 0.091 0.000 1.072 125 A CA -0.511 51.550 52.037 0.040 0.000 0.691 125 A CB 1.205 20.206 19.000 0.001 0.000 1.291 125 A HN 0.520 nan 8.150 nan 0.000 0.404 126 L N 1.035 122.324 121.223 0.110 0.000 2.422 126 L HA 0.877 5.106 4.340 -0.185 0.000 0.264 126 L C -1.122 175.823 176.870 0.125 0.000 0.984 126 L CA -0.134 54.808 54.840 0.169 0.000 0.819 126 L CB 2.085 44.307 42.059 0.273 0.000 1.330 126 L HN 0.990 nan 8.230 nan 0.000 0.410 127 H N 4.112 123.172 119.070 -0.016 0.000 3.128 127 H HA 0.600 5.125 4.556 -0.052 0.000 0.336 127 H C -1.946 173.294 175.328 -0.148 0.000 1.026 127 H CA -0.616 55.337 56.048 -0.157 0.000 1.376 127 H CB 0.949 30.621 29.762 -0.149 0.000 1.882 127 H HN 0.525 nan 8.280 nan 0.000 0.479 128 F N 3.518 122.957 119.950 -0.852 0.000 2.561 128 F HA 0.708 5.129 4.527 -0.177 0.000 0.321 128 F C -1.307 173.886 175.800 -1.012 0.000 1.065 128 F CA -1.543 55.885 58.000 -0.953 0.000 0.934 128 F CB 1.772 40.058 39.000 -1.190 0.000 1.215 128 F HN 0.548 nan 8.300 nan 0.000 0.471 129 M N 4.015 123.286 119.600 -0.547 0.000 2.224 129 M HA 0.563 4.932 4.480 -0.185 0.000 0.281 129 M C -2.539 173.514 176.300 -0.412 0.000 1.025 129 M CA -0.280 54.814 55.300 -0.343 0.000 0.954 129 M CB 1.541 34.018 32.600 -0.206 0.000 1.639 129 M HN 0.677 nan 8.290 nan 0.000 0.461 130 F N 3.927 123.854 119.950 -0.037 0.000 2.427 130 F HA 0.446 4.869 4.527 -0.173 0.000 0.348 130 F C 0.697 176.405 175.800 -0.154 0.000 1.125 130 F CA -0.537 57.333 58.000 -0.218 0.000 0.989 130 F CB 1.199 39.933 39.000 -0.445 0.000 1.165 130 F HN 0.604 nan 8.300 nan 0.000 0.442 131 N N 2.120 120.821 118.700 0.000 0.000 2.187 131 N HA 0.043 4.672 4.740 -0.185 0.000 0.212 131 N C -0.672 174.854 175.510 0.027 0.000 1.152 131 N CA 0.292 53.371 53.050 0.048 0.000 0.872 131 N CB 0.728 39.241 38.487 0.043 0.000 1.025 131 N HN 0.704 nan 8.380 nan 0.000 0.514 132 Q N -0.287 119.456 119.800 -0.095 0.000 2.574 132 Q HA 0.194 4.423 4.340 -0.185 0.000 0.265 132 Q C -1.865 174.015 176.000 -0.200 0.000 0.975 132 Q CA -0.402 55.385 55.803 -0.026 0.000 0.923 132 Q CB 0.699 29.459 28.738 0.037 0.000 1.518 132 Q HN -0.110 nan 8.270 nan 0.000 0.401 133 F N 0.677 120.713 119.950 0.144 0.000 2.492 133 F HA 0.619 5.038 4.527 -0.180 0.000 0.327 133 F C 0.278 176.129 175.800 0.085 0.000 1.079 133 F CA -0.469 57.601 58.000 0.115 0.000 0.967 133 F CB 2.422 41.452 39.000 0.050 0.000 1.169 133 F HN 0.395 nan 8.300 nan 0.000 0.472 134 S N 1.161 117.005 115.700 0.239 0.000 2.681 134 S HA 0.272 4.631 4.470 -0.185 0.000 0.299 134 S C 0.984 175.659 174.600 0.125 0.000 1.113 134 S CA -1.034 57.254 58.200 0.147 0.000 1.013 134 S CB 1.947 65.211 63.200 0.107 0.000 1.076 134 S HN 0.698 nan 8.310 nan 0.000 0.534 135 K N 0.550 121.000 120.400 0.083 0.000 2.063 135 K HA -0.139 4.070 4.320 -0.185 0.000 0.208 135 K C -0.259 176.370 176.600 0.047 0.000 1.048 135 K CA 1.548 57.869 56.287 0.057 0.000 0.928 135 K CB -0.103 32.421 32.500 0.040 0.000 0.713 135 K HN 0.558 nan 8.250 nan 0.000 0.442 136 D N 1.304 121.732 120.400 0.046 0.000 2.485 136 D HA 0.058 4.587 4.640 -0.185 0.000 0.256 136 D C -1.222 175.103 176.300 0.042 0.000 1.141 136 D CA -0.265 53.753 54.000 0.030 0.000 0.942 136 D CB 0.690 41.498 40.800 0.015 0.000 1.003 136 D HN -0.033 nan 8.370 nan 0.000 0.507 137 Q N 2.514 122.351 119.800 0.063 0.000 2.566 137 Q HA 0.165 4.394 4.340 -0.185 0.000 0.221 137 Q C 0.906 176.927 176.000 0.035 0.000 1.195 137 Q CA -0.052 55.808 55.803 0.095 0.000 0.967 137 Q CB 0.474 29.311 28.738 0.164 0.000 1.337 137 Q HN 0.236 nan 8.270 nan 0.000 0.553 138 K N 1.027 121.415 120.400 -0.020 0.000 2.280 138 K HA -0.137 4.072 4.320 -0.185 0.000 0.202 138 K C 0.313 176.759 176.600 -0.258 0.000 1.047 138 K CA 1.358 57.564 56.287 -0.135 0.000 0.942 138 K CB 0.313 32.717 32.500 -0.161 0.000 0.739 138 K HN 0.598 nan 8.250 nan 0.000 0.457 139 D N 0.085 120.419 120.400 -0.110 0.000 2.319 139 D HA 0.017 4.546 4.640 -0.185 0.000 0.230 139 D C 0.240 176.547 176.300 0.011 0.000 1.094 139 D CA 0.165 54.089 54.000 -0.126 0.000 0.856 139 D CB -0.058 40.774 40.800 0.052 0.000 0.915 139 D HN 0.054 nan 8.370 nan 0.000 0.517 140 L N 0.232 121.485 121.223 0.050 0.000 2.354 140 L HA 0.487 4.716 4.340 -0.185 0.000 0.269 140 L C -0.420 176.503 176.870 0.088 0.000 1.005 140 L CA -1.085 53.812 54.840 0.094 0.000 0.819 140 L CB 2.657 44.759 42.059 0.071 0.000 1.311 140 L HN -0.190 nan 8.230 nan 0.000 0.423 141 I N 3.879 124.507 120.570 0.096 0.000 2.328 141 I HA 0.328 4.387 4.170 -0.185 0.000 0.287 141 I C -0.584 175.554 176.117 0.035 0.000 1.012 141 I CA -0.364 60.982 61.300 0.076 0.000 1.195 141 I CB 1.319 39.355 38.000 0.062 0.000 1.350 141 I HN 0.313 nan 8.210 nan 0.000 0.464 142 L N 7.117 128.349 121.223 0.014 0.000 2.289 142 L HA 0.458 4.687 4.340 -0.185 0.000 0.285 142 L C -0.275 176.586 176.870 -0.014 0.000 1.049 142 L CA -0.417 54.415 54.840 -0.013 0.000 0.804 142 L CB 1.215 43.258 42.059 -0.028 0.000 1.195 142 L HN 0.561 nan 8.230 nan 0.000 0.428 143 Q N 1.723 121.508 119.800 -0.024 0.000 2.365 143 Q HA 0.634 4.863 4.340 -0.185 0.000 0.269 143 Q C 0.367 176.341 176.000 -0.045 0.000 1.061 143 Q CA -0.152 55.633 55.803 -0.029 0.000 0.816 143 Q CB 2.605 31.327 28.738 -0.026 0.000 1.325 143 Q HN 0.828 nan 8.270 nan 0.000 0.446 144 G N 2.233 111.007 108.800 -0.044 0.000 2.514 144 G HA2 -0.278 3.571 3.960 -0.185 0.000 0.265 144 G HA3 -0.278 3.571 3.960 -0.185 0.000 0.265 144 G C -0.182 174.691 174.900 -0.044 0.000 1.150 144 G CA 0.179 45.250 45.100 -0.048 0.000 0.959 144 G HN 0.713 nan 8.290 nan 0.000 0.556 145 D N 2.002 122.373 120.400 -0.048 0.000 2.340 145 D HA 0.457 4.986 4.640 -0.185 0.000 0.217 145 D C 1.368 177.637 176.300 -0.051 0.000 1.081 145 D CA 0.843 54.816 54.000 -0.044 0.000 0.842 145 D CB 0.041 40.817 40.800 -0.040 0.000 0.934 145 D HN 0.859 nan 8.370 nan 0.000 0.511 146 A N 1.121 123.903 122.820 -0.063 0.000 2.462 146 A HA 0.448 4.657 4.320 -0.185 0.000 0.243 146 A C 0.772 178.311 177.584 -0.076 0.000 1.076 146 A CA 0.158 52.145 52.037 -0.083 0.000 0.773 146 A CB 0.146 19.086 19.000 -0.101 0.000 1.010 146 A HN 0.165 nan 8.150 nan 0.000 0.493 147 T N -0.907 113.594 114.554 -0.090 0.000 2.868 147 T HA 0.789 5.028 4.350 -0.185 0.000 0.306 147 T C -0.338 174.301 174.700 -0.101 0.000 1.224 147 T CA -0.089 61.968 62.100 -0.071 0.000 1.012 147 T CB 1.517 70.359 68.868 -0.043 0.000 1.221 147 T HN 1.260 nan 8.240 nan 0.000 0.499 148 T N -2.451 112.066 114.554 -0.061 0.000 2.907 148 T HA 0.823 5.062 4.350 -0.185 0.000 0.290 148 T C 1.045 175.763 174.700 0.030 0.000 1.066 148 T CA -0.058 62.016 62.100 -0.043 0.000 1.012 148 T CB 1.266 70.146 68.868 0.020 0.000 1.184 148 T HN 2.075 nan 8.240 nan 0.000 0.522 149 G N 0.568 109.420 108.800 0.086 0.000 2.475 149 G HA2 -0.226 3.623 3.960 -0.185 0.000 0.209 149 G HA3 -0.226 3.623 3.960 -0.185 0.000 0.209 149 G C 0.374 175.317 174.900 0.071 0.000 1.127 149 G CA -0.086 45.065 45.100 0.085 0.000 0.681 149 G HN 1.182 nan 8.290 nan 0.000 0.517 150 T N 3.967 118.549 114.554 0.046 0.000 2.666 150 T HA 0.368 4.607 4.350 -0.185 0.000 0.265 150 T C 0.828 175.565 174.700 0.061 0.000 1.009 150 T CA 1.208 63.333 62.100 0.041 0.000 1.238 150 T CB -0.085 68.797 68.868 0.024 0.000 0.969 150 T HN 1.268 nan 8.240 nan 0.000 0.515 151 D N 2.040 122.477 120.400 0.063 0.000 2.702 151 D HA -0.267 4.262 4.640 -0.185 0.000 0.233 151 D C 0.870 177.232 176.300 0.103 0.000 1.164 151 D CA 0.856 54.899 54.000 0.073 0.000 0.638 151 D CB -1.774 39.063 40.800 0.062 0.000 1.041 151 D HN 1.205 nan 8.370 nan 0.000 0.422 152 G N -0.479 108.396 108.800 0.125 0.000 2.179 152 G HA2 -0.315 3.534 3.960 -0.185 0.000 0.257 152 G HA3 -0.315 3.534 3.960 -0.185 0.000 0.257 152 G C 0.043 175.120 174.900 0.295 0.000 1.010 152 G CA 0.450 45.664 45.100 0.190 0.000 0.736 152 G HN 0.694 nan 8.290 nan 0.000 0.513 153 N N -0.929 117.896 118.700 0.209 0.000 2.402 153 N HA 0.660 5.289 4.740 -0.185 0.000 0.294 153 N C -0.681 174.773 175.510 -0.094 0.000 1.203 153 N CA -0.824 52.326 53.050 0.167 0.000 0.838 153 N CB 1.680 40.225 38.487 0.098 0.000 1.306 153 N HN 0.258 nan 8.380 nan 0.000 0.510 154 L N 1.280 122.241 121.223 -0.437 0.000 2.262 154 L HA 0.346 4.575 4.340 -0.185 0.000 0.288 154 L C -0.435 176.256 176.870 -0.298 0.000 1.035 154 L CA -0.179 54.287 54.840 -0.622 0.000 0.820 154 L CB 0.276 41.594 42.059 -1.235 0.000 1.204 154 L HN 0.289 nan 8.230 nan 0.000 0.424 155 E N 6.067 126.155 120.200 -0.187 0.000 2.046 155 E HA 0.155 4.394 4.350 -0.185 0.000 0.279 155 E C 0.856 177.386 176.600 -0.118 0.000 0.989 155 E CA -0.104 56.232 56.400 -0.107 0.000 0.798 155 E CB 1.408 31.073 29.700 -0.059 0.000 1.086 155 E HN 0.771 nan 8.360 nan 0.000 0.399 156 L N 1.476 122.629 121.223 -0.116 0.000 2.093 156 L HA -0.091 4.138 4.340 -0.185 0.000 0.208 156 L C 1.286 178.109 176.870 -0.078 0.000 1.085 156 L CA 1.133 55.904 54.840 -0.115 0.000 0.755 156 L CB -0.212 41.772 42.059 -0.125 0.000 0.904 156 L HN 0.379 nan 8.230 nan 0.000 0.435 157 T N -2.831 111.691 114.554 -0.053 0.000 2.932 157 T HA 0.400 4.639 4.350 -0.185 0.000 0.289 157 T C -0.013 174.670 174.700 -0.028 0.000 1.039 157 T CA -0.937 61.140 62.100 -0.038 0.000 1.024 157 T CB 1.823 70.676 68.868 -0.024 0.000 1.090 157 T HN -0.039 nan 8.240 nan 0.000 0.496 158 R N 0.733 121.219 120.500 -0.025 0.000 2.480 158 R HA 0.372 4.601 4.340 -0.185 0.000 0.303 158 R C -0.885 175.410 176.300 -0.008 0.000 0.985 158 R CA -0.004 56.085 56.100 -0.018 0.000 1.051 158 R CB 0.046 30.335 30.300 -0.018 0.000 0.935 158 R HN 0.456 nan 8.270 nan 0.000 0.410 159 V N 3.807 123.717 119.914 -0.006 0.000 2.407 159 V HA 0.127 4.136 4.120 -0.185 0.000 0.291 159 V C 0.161 176.257 176.094 0.002 0.000 1.018 159 V CA -0.819 61.483 62.300 0.003 0.000 0.842 159 V CB 1.705 33.533 31.823 0.008 0.000 0.996 159 V HN 0.961 nan 8.190 nan 0.000 0.426 160 S N 3.200 118.902 115.700 0.004 0.000 2.580 160 S HA 0.053 4.412 4.470 -0.185 0.000 0.266 160 S C 1.531 176.134 174.600 0.006 0.000 1.354 160 S CA 0.093 58.294 58.200 0.003 0.000 1.008 160 S CB 0.813 64.015 63.200 0.003 0.000 0.898 160 S HN 1.018 nan 8.310 nan 0.000 0.555 161 S N 1.290 116.993 115.700 0.005 0.000 2.420 161 S HA -0.217 4.142 4.470 -0.185 0.000 0.237 161 S C 1.401 176.007 174.600 0.010 0.000 1.023 161 S CA 1.114 59.319 58.200 0.008 0.000 0.991 161 S CB -0.971 62.233 63.200 0.006 0.000 0.792 161 S HN 0.911 nan 8.310 nan 0.000 0.488 162 N N 1.227 119.932 118.700 0.010 0.000 2.398 162 N HA 0.156 4.785 4.740 -0.185 0.000 0.188 162 N C 1.222 176.740 175.510 0.014 0.000 1.122 162 N CA 0.742 53.798 53.050 0.011 0.000 0.866 162 N CB -0.128 38.364 38.487 0.009 0.000 0.970 162 N HN 0.637 nan 8.380 nan 0.000 0.462 163 G N -0.177 108.632 108.800 0.015 0.000 2.157 163 G HA2 -0.245 3.604 3.960 -0.185 0.000 0.239 163 G HA3 -0.245 3.604 3.960 -0.185 0.000 0.239 163 G C -0.371 174.541 174.900 0.021 0.000 0.982 163 G CA 0.092 45.204 45.100 0.020 0.000 0.650 163 G HN 0.396 nan 8.290 nan 0.000 0.527 164 S N 3.100 118.810 115.700 0.017 0.000 2.475 164 S HA 0.578 4.937 4.470 -0.185 0.000 0.281 164 S C -1.857 172.753 174.600 0.017 0.000 1.198 164 S CA -0.849 57.362 58.200 0.018 0.000 1.063 164 S CB 2.104 65.312 63.200 0.014 0.000 0.972 164 S HN 0.366 nan 8.310 nan 0.000 0.486 165 P HA 0.118 nan 4.420 nan 0.000 0.271 165 P C -0.963 176.346 177.300 0.014 0.000 1.216 165 P CA -0.463 62.650 63.100 0.022 0.000 0.776 165 P CB 0.561 32.283 31.700 0.036 0.000 0.881 166 Q N 1.222 121.025 119.800 0.005 0.000 2.222 166 Q HA 0.516 4.745 4.340 -0.185 0.000 0.252 166 Q C 0.743 176.739 176.000 -0.006 0.000 0.926 166 Q CA -0.404 55.397 55.803 -0.004 0.000 0.899 166 Q CB 1.612 30.344 28.738 -0.010 0.000 1.250 166 Q HN 0.551 nan 8.270 nan 0.000 0.441 167 G N -0.138 108.653 108.800 -0.016 0.000 2.528 167 G HA2 0.344 4.193 3.960 -0.185 0.000 0.289 167 G HA3 0.344 4.193 3.960 -0.185 0.000 0.289 167 G C -0.254 174.628 174.900 -0.029 0.000 1.192 167 G CA -0.374 44.712 45.100 -0.023 0.000 0.921 167 G HN 0.659 nan 8.290 nan 0.000 0.512 168 S N -1.699 113.981 115.700 -0.034 0.000 3.641 168 S HA -0.182 4.177 4.470 -0.185 0.000 0.346 168 S C 0.470 175.050 174.600 -0.033 0.000 1.074 168 S CA 0.990 59.168 58.200 -0.036 0.000 1.026 168 S CB -1.591 61.586 63.200 -0.039 0.000 0.908 168 S HN 0.981 nan 8.310 nan 0.000 0.479 169 S N -0.232 115.450 115.700 -0.031 0.000 2.537 169 S HA 0.807 5.166 4.470 -0.185 0.000 0.301 169 S C -0.510 174.065 174.600 -0.041 0.000 1.092 169 S CA -0.230 57.950 58.200 -0.033 0.000 1.048 169 S CB 1.949 65.133 63.200 -0.027 0.000 1.053 169 S HN 0.802 nan 8.310 nan 0.000 0.501 170 V N 3.201 123.085 119.914 -0.050 0.000 2.851 170 V HA 0.910 4.919 4.120 -0.185 0.000 0.307 170 V C -0.314 175.738 176.094 -0.070 0.000 1.129 170 V CA 0.329 62.590 62.300 -0.065 0.000 0.932 170 V CB 1.498 33.277 31.823 -0.074 0.000 1.024 170 V HN 1.102 nan 8.190 nan 0.000 0.426 171 G N 5.845 114.596 108.800 -0.082 0.000 2.742 171 G HA2 0.761 4.610 3.960 -0.185 0.000 0.296 171 G HA3 0.761 4.610 3.960 -0.185 0.000 0.296 171 G C -1.751 173.094 174.900 -0.092 0.000 1.436 171 G CA -0.903 44.148 45.100 -0.081 0.000 0.928 171 G HN 0.814 nan 8.290 nan 0.000 0.520 172 R N -0.285 120.170 120.500 -0.074 0.000 2.771 172 R HA 0.799 5.028 4.340 -0.185 0.000 0.274 172 R C -1.068 175.208 176.300 -0.040 0.000 0.987 172 R CA -1.042 55.036 56.100 -0.038 0.000 0.908 172 R CB 2.642 32.954 30.300 0.019 0.000 1.213 172 R HN 0.816 nan 8.270 nan 0.000 0.468 173 A N 2.606 125.385 122.820 -0.069 0.000 2.332 173 A HA 0.638 4.847 4.320 -0.185 0.000 0.300 173 A C -1.220 176.358 177.584 -0.010 0.000 1.153 173 A CA -0.604 51.388 52.037 -0.075 0.000 0.764 173 A CB 0.750 19.637 19.000 -0.190 0.000 1.174 173 A HN 0.430 nan 8.150 nan 0.000 0.467 174 L N 2.023 123.294 121.223 0.079 0.000 2.342 174 L HA 0.571 4.800 4.340 -0.185 0.000 0.271 174 L C -0.181 176.816 176.870 0.211 0.000 1.008 174 L CA -0.430 54.480 54.840 0.117 0.000 0.818 174 L CB 1.380 43.458 42.059 0.032 0.000 1.296 174 L HN 0.689 nan 8.230 nan 0.000 0.427 175 F N 0.889 120.867 119.950 0.047 0.000 2.471 175 F HA 0.045 4.467 4.527 -0.175 0.000 0.353 175 F C 1.043 176.848 175.800 0.009 0.000 1.113 175 F CA -0.023 57.911 58.000 -0.109 0.000 1.262 175 F CB 0.505 39.291 39.000 -0.355 0.000 1.146 175 F HN 0.492 nan 8.300 nan 0.000 0.578 176 Y N 4.093 123.901 120.300 -0.821 0.000 2.165 176 Y HA 0.027 4.465 4.550 -0.188 0.000 0.286 176 Y C 1.087 176.700 175.900 -0.478 0.000 1.155 176 Y CA 1.414 59.168 58.100 -0.576 0.000 1.164 176 Y CB -0.558 37.581 38.460 -0.536 0.000 0.978 176 Y HN 0.539 nan 8.280 nan 0.000 0.513 177 A N 0.860 123.307 122.820 -0.623 0.000 2.331 177 A HA 0.452 4.661 4.320 -0.185 0.000 0.283 177 A C -2.477 175.116 177.584 0.016 0.000 1.142 177 A CA -1.518 50.385 52.037 -0.223 0.000 0.812 177 A CB -0.157 18.832 19.000 -0.017 0.000 1.074 177 A HN 0.148 nan 8.150 nan 0.000 0.497 178 P HA 0.313 nan 4.420 nan 0.000 0.271 178 P C -0.809 176.756 177.300 0.442 0.000 1.218 178 P CA -0.125 63.097 63.100 0.204 0.000 0.780 178 P CB 0.875 32.651 31.700 0.125 0.000 0.901 179 V N 2.491 122.648 119.914 0.404 0.000 2.513 179 V HA 0.208 4.217 4.120 -0.185 0.000 0.299 179 V C 0.037 176.235 176.094 0.173 0.000 1.035 179 V CA -0.497 62.007 62.300 0.341 0.000 0.889 179 V CB 1.083 33.050 31.823 0.240 0.000 0.988 179 V HN 0.569 nan 8.190 nan 0.000 0.440 180 H N 4.509 123.427 119.070 -0.253 0.000 2.761 180 H HA 0.338 4.783 4.556 -0.186 0.000 0.284 180 H C 1.002 176.162 175.328 -0.280 0.000 1.105 180 H CA -0.536 55.024 56.048 -0.813 0.000 1.352 180 H CB 0.977 30.109 29.762 -1.051 0.000 1.423 180 H HN 0.763 nan 8.280 nan 0.000 0.464 181 I N 1.685 122.253 120.570 -0.003 0.000 3.645 181 I HA 0.251 4.310 4.170 -0.185 0.000 0.300 181 I C -0.012 176.185 176.117 0.133 0.000 1.260 181 I CA -0.186 61.178 61.300 0.107 0.000 1.365 181 I CB 0.421 38.529 38.000 0.181 0.000 1.077 181 I HN 0.327 nan 8.210 nan 0.000 0.439 182 W N 1.929 123.136 121.300 -0.155 0.000 2.915 182 W HA 0.634 5.184 4.660 -0.183 0.000 0.337 182 W C -1.142 175.168 176.519 -0.348 0.000 1.102 182 W CA -0.657 56.599 57.345 -0.148 0.000 1.224 182 W CB 1.420 30.861 29.460 -0.031 0.000 1.416 182 W HN -0.034 nan 8.180 nan 0.000 0.503 183 E N 1.967 121.463 120.200 -1.174 0.000 2.308 183 E HA 0.242 4.481 4.350 -0.185 0.000 0.275 183 E C 0.427 176.135 176.600 -1.487 0.000 0.890 183 E CA -0.117 55.632 56.400 -1.084 0.000 0.754 183 E CB 2.087 31.355 29.700 -0.721 0.000 1.207 183 E HN 0.421 nan 8.360 nan 0.000 0.426 184 S N 1.645 116.649 115.700 -1.159 0.000 2.423 184 S HA -0.093 4.266 4.470 -0.185 0.000 0.231 184 S C 1.201 175.566 174.600 -0.392 0.000 1.014 184 S CA 1.247 58.975 58.200 -0.786 0.000 0.965 184 S CB 0.025 63.069 63.200 -0.261 0.000 0.785 184 S HN 0.323 nan 8.310 nan 0.000 0.495 185 S N 1.500 117.000 115.700 -0.333 0.000 2.556 185 S HA 0.559 4.918 4.470 -0.185 0.000 0.216 185 S C 0.727 175.208 174.600 -0.199 0.000 0.970 185 S CA 0.070 58.152 58.200 -0.197 0.000 0.912 185 S CB 0.018 63.137 63.200 -0.135 0.000 0.790 185 S HN 0.760 nan 8.310 nan 0.000 0.504 186 A N 1.805 124.448 122.820 -0.294 0.000 2.450 186 A HA 0.413 4.622 4.320 -0.185 0.000 0.255 186 A C 1.344 178.837 177.584 -0.152 0.000 1.096 186 A CA -0.374 51.523 52.037 -0.234 0.000 0.778 186 A CB 0.182 18.997 19.000 -0.309 0.000 1.031 186 A HN 0.391 nan 8.150 nan 0.000 0.494 187 V N 1.604 121.455 119.914 -0.106 0.000 2.949 187 V HA 0.259 4.268 4.120 -0.185 0.000 0.245 187 V C 0.446 176.502 176.094 -0.063 0.000 1.086 187 V CA 0.653 62.912 62.300 -0.069 0.000 1.097 187 V CB -0.688 31.100 31.823 -0.058 0.000 0.762 187 V HN 0.494 nan 8.190 nan 0.000 0.470 188 V N 0.643 120.511 119.914 -0.077 0.000 2.760 188 V HA 0.924 4.933 4.120 -0.185 0.000 0.309 188 V C -0.325 175.725 176.094 -0.073 0.000 1.077 188 V CA -0.030 62.226 62.300 -0.074 0.000 0.910 188 V CB 1.301 33.075 31.823 -0.081 0.000 1.008 188 V HN 0.664 nan 8.190 nan 0.000 0.424 189 A N 3.133 125.923 122.820 -0.050 0.000 2.455 189 A HA 1.025 5.234 4.320 -0.185 0.000 0.300 189 A C -0.446 177.141 177.584 0.006 0.000 1.040 189 A CA -0.107 51.925 52.037 -0.008 0.000 0.697 189 A CB 2.079 21.105 19.000 0.044 0.000 1.265 189 A HN 1.531 nan 8.150 nan 0.000 0.407 190 S N 0.195 115.918 115.700 0.037 0.000 2.567 190 S HA 0.864 5.223 4.470 -0.185 0.000 0.270 190 S C -0.932 173.727 174.600 0.098 0.000 1.152 190 S CA -0.629 57.571 58.200 0.000 0.000 0.835 190 S CB 1.052 64.176 63.200 -0.126 0.000 1.115 190 S HN 1.951 nan 8.310 nan 0.000 0.459 191 F N -0.865 119.108 119.950 0.037 0.000 2.613 191 F HA 0.898 5.310 4.527 -0.192 0.000 0.310 191 F C -0.887 174.825 175.800 -0.145 0.000 1.085 191 F CA -0.815 57.109 58.000 -0.128 0.000 0.945 191 F CB 1.608 40.615 39.000 0.011 0.000 1.298 191 F HN 0.885 nan 8.300 nan 0.000 0.455 192 E N 1.794 121.948 120.200 -0.076 0.000 2.263 192 E HA 0.741 4.980 4.350 -0.185 0.000 0.268 192 E C -1.857 174.706 176.600 -0.062 0.000 0.884 192 E CA -1.029 55.343 56.400 -0.046 0.000 0.766 192 E CB 2.002 31.639 29.700 -0.105 0.000 1.196 192 E HN 1.118 nan 8.360 nan 0.000 0.416 193 A N 3.068 125.940 122.820 0.085 0.000 2.386 193 A HA 0.795 5.004 4.320 -0.185 0.000 0.311 193 A C -0.883 176.773 177.584 0.119 0.000 1.068 193 A CA -0.478 51.609 52.037 0.084 0.000 0.743 193 A CB 2.090 20.953 19.000 -0.229 0.000 1.258 193 A HN 0.501 nan 8.150 nan 0.000 0.429 194 T N 1.844 116.548 114.554 0.249 0.000 2.993 194 T HA 0.686 4.925 4.350 -0.185 0.000 0.312 194 T C -1.231 173.733 174.700 0.439 0.000 1.115 194 T CA -0.207 62.009 62.100 0.194 0.000 1.027 194 T CB 0.912 69.858 68.868 0.129 0.000 1.116 194 T HN 1.134 nan 8.240 nan 0.000 0.464 195 F N -0.730 119.283 119.950 0.105 0.000 2.641 195 F HA 0.737 5.150 4.527 -0.189 0.000 0.308 195 F C -0.315 175.555 175.800 0.115 0.000 1.105 195 F CA -1.176 56.938 58.000 0.191 0.000 0.964 195 F CB 0.827 39.943 39.000 0.194 0.000 1.294 195 F HN 0.511 nan 8.300 nan 0.000 0.442 196 T N 1.058 115.755 114.554 0.239 0.000 2.795 196 T HA 0.774 5.013 4.350 -0.185 0.000 0.282 196 T C -0.777 174.039 174.700 0.194 0.000 0.980 196 T CA -0.428 61.674 62.100 0.004 0.000 1.012 196 T CB 0.971 69.835 68.868 -0.006 0.000 0.936 196 T HN 0.812 nan 8.240 nan 0.000 0.457 197 F N 1.489 121.509 119.950 0.116 0.000 2.654 197 F HA 0.897 5.312 4.527 -0.187 0.000 0.334 197 F C -1.348 174.544 175.800 0.154 0.000 1.078 197 F CA -2.128 55.980 58.000 0.180 0.000 0.986 197 F CB 1.340 40.485 39.000 0.241 0.000 1.362 197 F HN 0.571 nan 8.300 nan 0.000 0.498 198 L N 2.515 123.989 121.223 0.417 0.000 2.573 198 L HA 0.534 4.763 4.340 -0.185 0.000 0.260 198 L C -1.698 175.379 176.870 0.345 0.000 0.997 198 L CA -0.435 54.590 54.840 0.308 0.000 0.890 198 L CB 0.998 43.161 42.059 0.174 0.000 1.179 198 L HN 0.674 nan 8.230 nan 0.000 0.439 199 I N 4.571 125.404 120.570 0.439 0.000 2.312 199 I HA 0.399 4.458 4.170 -0.185 0.000 0.291 199 I C -0.125 176.112 176.117 0.200 0.000 1.031 199 I CA -0.236 61.246 61.300 0.305 0.000 1.293 199 I CB 1.009 39.211 38.000 0.336 0.000 1.403 199 I HN 0.566 nan 8.210 nan 0.000 0.484 200 K N 5.102 125.585 120.400 0.138 0.000 2.482 200 K HA 0.617 4.826 4.320 -0.185 0.000 0.251 200 K C -1.446 175.198 176.600 0.074 0.000 0.936 200 K CA -0.414 55.929 56.287 0.092 0.000 0.791 200 K CB 2.071 34.621 32.500 0.083 0.000 1.213 200 K HN 0.524 nan 8.250 nan 0.000 0.428 201 S N 3.371 119.105 115.700 0.057 0.000 2.536 201 S HA 0.483 4.842 4.470 -0.185 0.000 0.271 201 S C -2.256 172.368 174.600 0.040 0.000 1.134 201 S CA -1.317 56.917 58.200 0.057 0.000 0.897 201 S CB 1.566 64.811 63.200 0.075 0.000 1.094 201 S HN 0.638 nan 8.310 nan 0.000 0.473 202 P HA 0.160 nan 4.420 nan 0.000 0.236 202 P C -0.407 176.911 177.300 0.030 0.000 1.177 202 P CA 0.387 63.505 63.100 0.029 0.000 0.773 202 P CB 0.000 31.718 31.700 0.030 0.000 0.878 203 D N -0.020 120.411 120.400 0.052 0.000 2.388 203 D HA 0.104 4.633 4.640 -0.185 0.000 0.254 203 D C 1.304 177.602 176.300 -0.003 0.000 1.111 203 D CA -0.138 53.900 54.000 0.064 0.000 0.993 203 D CB 1.137 42.036 40.800 0.164 0.000 1.118 203 D HN 0.005 nan 8.370 nan 0.000 0.502 204 S N -0.691 114.954 115.700 -0.091 0.000 2.558 204 S HA -0.038 4.321 4.470 -0.185 0.000 0.217 204 S C 0.520 174.823 174.600 -0.494 0.000 0.975 204 S CA 0.243 58.261 58.200 -0.304 0.000 0.912 204 S CB -0.068 62.883 63.200 -0.414 0.000 0.776 204 S HN 0.409 nan 8.310 nan 0.000 0.526 205 H N 2.580 121.681 119.070 0.052 0.000 2.423 205 H HA 0.422 4.867 4.556 -0.185 0.000 0.237 205 H C -2.872 172.507 175.328 0.085 0.000 1.391 205 H CA -1.932 54.103 56.048 -0.021 0.000 1.453 205 H CB 0.530 30.178 29.762 -0.190 0.000 1.484 205 H HN 0.368 nan 8.280 nan 0.000 0.505 206 P HA 0.401 nan 4.420 nan 0.000 0.272 206 P C -0.399 177.046 177.300 0.241 0.000 1.240 206 P CA -0.266 62.942 63.100 0.180 0.000 0.791 206 P CB 1.789 33.551 31.700 0.103 0.000 0.978 207 A N 0.611 123.551 122.820 0.200 0.000 2.597 207 A HA 0.385 4.594 4.320 -0.185 0.000 0.292 207 A C -0.179 177.466 177.584 0.101 0.000 1.057 207 A CA -0.493 51.643 52.037 0.165 0.000 0.674 207 A CB 0.582 19.613 19.000 0.052 0.000 1.278 207 A HN 0.483 nan 8.150 nan 0.000 0.416 208 D N -0.088 120.355 120.400 0.072 0.000 2.454 208 D HA 0.407 4.936 4.640 -0.185 0.000 0.214 208 D C 0.746 177.103 176.300 0.096 0.000 1.088 208 D CA 1.443 55.493 54.000 0.085 0.000 0.855 208 D CB 1.369 42.190 40.800 0.036 0.000 1.025 208 D HN 1.353 nan 8.370 nan 0.000 0.502 209 G N 0.701 109.547 108.800 0.076 0.000 2.359 209 G HA2 0.141 3.990 3.960 -0.185 0.000 0.314 209 G HA3 0.141 3.990 3.960 -0.185 0.000 0.314 209 G C -1.627 173.284 174.900 0.019 0.000 1.364 209 G CA -0.914 44.228 45.100 0.070 0.000 0.978 209 G HN 0.006 nan 8.290 nan 0.000 0.615 210 I N 0.296 120.859 120.570 -0.011 0.000 2.693 210 I HA 0.776 4.835 4.170 -0.185 0.000 0.303 210 I C 0.381 176.472 176.117 -0.043 0.000 1.025 210 I CA -0.984 60.284 61.300 -0.052 0.000 1.086 210 I CB 2.128 40.080 38.000 -0.079 0.000 1.268 210 I HN 1.125 nan 8.210 nan 0.000 0.440 211 A N 4.252 127.042 122.820 -0.050 0.000 2.488 211 A HA 0.605 4.814 4.320 -0.185 0.000 0.295 211 A C -1.464 176.137 177.584 0.028 0.000 1.045 211 A CA -0.392 51.656 52.037 0.019 0.000 0.703 211 A CB 1.300 20.301 19.000 0.002 0.000 1.271 211 A HN 0.556 nan 8.150 nan 0.000 0.400 212 F N 3.755 123.694 119.950 -0.019 0.000 2.404 212 F HA 0.773 5.191 4.527 -0.182 0.000 0.345 212 F C -0.731 175.141 175.800 0.120 0.000 1.110 212 F CA -1.179 56.778 58.000 -0.072 0.000 1.130 212 F CB 0.625 39.655 39.000 0.050 0.000 1.129 212 F HN 0.611 nan 8.300 nan 0.000 0.500 213 F N 4.942 124.265 119.950 -1.045 0.000 2.650 213 F HA 0.836 5.255 4.527 -0.180 0.000 0.320 213 F C -1.946 173.351 175.800 -0.838 0.000 1.091 213 F CA -1.822 55.719 58.000 -0.765 0.000 0.962 213 F CB 1.238 39.984 39.000 -0.422 0.000 1.363 213 F HN 0.279 nan 8.300 nan 0.000 0.482 214 I N 2.313 122.683 120.570 -0.334 0.000 2.478 214 I HA 0.562 4.621 4.170 -0.185 0.000 0.287 214 I C -0.728 175.385 176.117 -0.007 0.000 1.042 214 I CA -0.456 60.669 61.300 -0.292 0.000 1.067 214 I CB 2.095 39.960 38.000 -0.225 0.000 1.233 214 I HN 0.915 nan 8.210 nan 0.000 0.431 215 S N 4.045 119.757 115.700 0.020 0.000 2.806 215 S HA 0.552 4.911 4.470 -0.185 0.000 0.306 215 S C -0.858 173.772 174.600 0.051 0.000 1.167 215 S CA -1.075 57.179 58.200 0.089 0.000 0.847 215 S CB 1.475 64.793 63.200 0.197 0.000 1.216 215 S HN 0.621 nan 8.310 nan 0.000 0.532 216 N N 0.924 119.654 118.700 0.051 0.000 2.479 216 N HA 0.098 4.727 4.740 -0.185 0.000 0.257 216 N C 1.749 177.284 175.510 0.042 0.000 1.232 216 N CA -0.134 52.946 53.050 0.050 0.000 0.920 216 N CB 0.202 38.712 38.487 0.037 0.000 1.105 216 N HN 0.903 nan 8.380 nan 0.000 0.444 217 I N -2.172 118.424 120.570 0.044 0.000 2.185 217 I HA -0.242 3.817 4.170 -0.185 0.000 0.246 217 I C -0.012 176.095 176.117 -0.018 0.000 1.088 217 I CA 1.720 63.027 61.300 0.011 0.000 1.347 217 I CB -0.334 37.663 38.000 -0.004 0.000 1.041 217 I HN 0.205 nan 8.210 nan 0.000 0.415 218 D N 2.099 122.490 120.400 -0.016 0.000 2.889 218 D HA 0.203 4.732 4.640 -0.185 0.000 0.243 218 D C 0.181 176.471 176.300 -0.016 0.000 1.270 218 D CA 0.172 54.155 54.000 -0.027 0.000 0.838 218 D CB 0.226 41.007 40.800 -0.032 0.000 1.040 218 D HN 0.210 nan 8.370 nan 0.000 0.480 219 S N 0.205 115.906 115.700 0.002 0.000 2.565 219 S HA 0.480 4.839 4.470 -0.185 0.000 0.276 219 S C 0.143 174.734 174.600 -0.014 0.000 1.326 219 S CA -0.406 57.793 58.200 -0.001 0.000 1.045 219 S CB 0.461 63.688 63.200 0.044 0.000 0.918 219 S HN 0.278 nan 8.310 nan 0.000 0.505 220 S N 3.605 119.274 115.700 -0.052 0.000 2.618 220 S HA 0.556 4.915 4.470 -0.185 0.000 0.277 220 S C -0.594 173.940 174.600 -0.109 0.000 1.138 220 S CA -1.018 57.144 58.200 -0.063 0.000 0.844 220 S CB 0.441 63.612 63.200 -0.048 0.000 1.127 220 S HN 0.668 nan 8.310 nan 0.000 0.474 221 I N 2.240 122.744 120.570 -0.110 0.000 2.662 221 I HA 0.158 4.217 4.170 -0.185 0.000 0.285 221 I C -2.100 173.949 176.117 -0.113 0.000 1.161 221 I CA -1.157 60.061 61.300 -0.137 0.000 1.415 221 I CB -0.352 37.579 38.000 -0.114 0.000 1.385 221 I HN 0.446 nan 8.210 nan 0.000 0.552 222 P HA 0.085 nan 4.420 nan 0.000 0.272 222 P C -0.577 176.682 177.300 -0.069 0.000 1.230 222 P CA -0.259 62.786 63.100 -0.090 0.000 0.788 222 P CB 0.511 32.154 31.700 -0.096 0.000 0.949 223 S N 0.897 116.568 115.700 -0.049 0.000 2.531 223 S HA 0.375 4.734 4.470 -0.185 0.000 0.279 223 S C 1.233 175.812 174.600 -0.035 0.000 1.305 223 S CA 0.654 58.830 58.200 -0.040 0.000 1.058 223 S CB -0.241 62.940 63.200 -0.031 0.000 0.899 223 S HN 0.905 nan 8.310 nan 0.000 0.493 224 G N 2.469 111.248 108.800 -0.036 0.000 2.249 224 G HA2 -0.293 3.556 3.960 -0.185 0.000 0.273 224 G HA3 -0.293 3.556 3.960 -0.185 0.000 0.273 224 G C 0.474 175.356 174.900 -0.031 0.000 1.036 224 G CA 0.382 45.464 45.100 -0.031 0.000 0.824 224 G HN 1.050 nan 8.290 nan 0.000 0.504 225 S N -0.579 115.094 115.700 -0.044 0.000 2.685 225 S HA 0.414 4.773 4.470 -0.185 0.000 0.240 225 S C 1.156 175.726 174.600 -0.050 0.000 0.967 225 S CA 0.670 58.843 58.200 -0.046 0.000 1.009 225 S CB -0.019 63.132 63.200 -0.083 0.000 0.776 225 S HN 1.295 nan 8.310 nan 0.000 0.467 226 T N -1.701 112.827 114.554 -0.042 0.000 2.732 226 T HA 0.641 4.880 4.350 -0.185 0.000 0.287 226 T C 1.317 175.999 174.700 -0.031 0.000 0.993 226 T CA -0.029 62.047 62.100 -0.041 0.000 0.966 226 T CB 0.014 68.858 68.868 -0.040 0.000 1.047 226 T HN 1.152 nan 8.240 nan 0.000 0.527 227 G N 1.695 110.477 108.800 -0.031 0.000 2.611 227 G HA2 -0.409 3.440 3.960 -0.185 0.000 0.301 227 G HA3 -0.409 3.440 3.960 -0.185 0.000 0.301 227 G C 0.909 175.802 174.900 -0.012 0.000 1.233 227 G CA 1.108 46.189 45.100 -0.031 0.000 0.993 227 G HN 1.241 nan 8.290 nan 0.000 0.553 228 R N 0.570 121.066 120.500 -0.005 0.000 2.170 228 R HA 0.056 4.285 4.340 -0.185 0.000 0.242 228 R C 2.326 178.660 176.300 0.057 0.000 1.145 228 R CA 2.111 58.230 56.100 0.032 0.000 0.984 228 R CB -0.475 29.848 30.300 0.037 0.000 0.869 228 R HN 0.516 nan 8.270 nan 0.000 0.455 229 L N 1.402 122.655 121.223 0.050 0.000 2.591 229 L HA 0.174 4.403 4.340 -0.185 0.000 0.228 229 L C 0.649 177.558 176.870 0.064 0.000 1.133 229 L CA -0.038 54.863 54.840 0.101 0.000 0.880 229 L CB -0.231 41.880 42.059 0.087 0.000 1.033 229 L HN 0.187 nan 8.230 nan 0.000 0.450 230 L N 0.408 121.637 121.223 0.011 0.000 4.269 230 L HA -0.341 3.888 4.340 -0.185 0.000 0.431 230 L C 1.301 178.085 176.870 -0.143 0.000 1.139 230 L CA 0.507 55.319 54.840 -0.047 0.000 0.982 230 L CB -2.415 39.630 42.059 -0.023 0.000 1.915 230 L HN 0.575 nan 8.230 nan 0.000 1.015 231 G N -1.391 107.319 108.800 -0.150 0.000 2.155 231 G HA2 -0.328 3.521 3.960 -0.185 0.000 0.257 231 G HA3 -0.328 3.521 3.960 -0.185 0.000 0.257 231 G C 0.672 175.343 174.900 -0.383 0.000 0.983 231 G CA 0.564 45.532 45.100 -0.221 0.000 0.676 231 G HN 0.425 nan 8.290 nan 0.000 0.528 232 L N -2.093 118.842 121.223 -0.480 0.000 2.445 232 L HA 0.453 4.682 4.340 -0.185 0.000 0.207 232 L C 0.955 177.291 176.870 -0.890 0.000 1.053 232 L CA 0.242 54.565 54.840 -0.861 0.000 0.841 232 L CB 0.051 41.393 42.059 -1.194 0.000 1.074 232 L HN 0.125 nan 8.230 nan 0.000 0.479 233 F N 0.352 120.215 119.950 -0.145 0.000 2.470 233 F HA 0.368 4.784 4.527 -0.185 0.000 0.329 233 F C -1.480 174.270 175.800 -0.083 0.000 1.072 233 F CA -2.225 55.714 58.000 -0.101 0.000 0.989 233 F CB 0.233 39.188 39.000 -0.076 0.000 1.193 233 F HN -0.259 nan 8.300 nan 0.000 0.481 234 P HA 0.033 nan 4.420 nan 0.000 0.226 234 P C -0.746 176.582 177.300 0.045 0.000 1.161 234 P CA 0.912 64.037 63.100 0.042 0.000 0.804 234 P CB 0.394 32.109 31.700 0.025 0.000 0.829 235 D N -1.561 118.879 120.400 0.066 0.000 2.664 235 D HA 0.442 4.971 4.640 -0.185 0.000 0.292 235 D C -0.610 175.695 176.300 0.009 0.000 1.214 235 D CA -1.083 52.934 54.000 0.028 0.000 0.932 235 D CB 0.099 40.904 40.800 0.009 0.000 1.420 235 D HN -0.136 nan 8.370 nan 0.000 0.471 236 A N 0.035 122.844 122.820 -0.018 0.000 2.797 236 A HA 0.305 4.514 4.320 -0.185 0.000 0.287 236 A C -0.157 177.382 177.584 -0.075 0.000 1.369 236 A CA -0.445 51.562 52.037 -0.050 0.000 0.968 236 A CB -1.476 17.507 19.000 -0.029 0.000 1.069 236 A HN 0.457 nan 8.150 nan 0.000 0.571 237 N N 0.000 118.652 118.700 -0.080 0.000 1.763 237 N HA 0.000 4.629 4.740 -0.185 0.000 0.220 237 N CA 0.000 53.002 53.050 -0.079 0.000 0.885 237 N CB 0.000 38.457 38.487 -0.049 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667