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 1cvn_1_D 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 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.041 52.037 0.008 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 D N 1.375 121.773 120.400 -0.003 0.000 2.341 2 D HA 0.488 5.116 4.640 -0.019 0.000 0.245 2 D C -0.118 176.195 176.300 0.023 0.000 1.106 2 D CA 0.635 54.632 54.000 -0.006 0.000 0.905 2 D CB 1.088 41.855 40.800 -0.054 0.000 1.202 2 D HN 0.366 nan 8.370 nan 0.000 0.426 3 T N 2.552 117.130 114.554 0.041 0.000 2.753 3 T HA 0.362 4.701 4.350 -0.019 0.000 0.297 3 T C 0.171 174.913 174.700 0.071 0.000 0.981 3 T CA -0.557 61.586 62.100 0.072 0.000 0.956 3 T CB 0.355 69.276 68.868 0.089 0.000 0.936 3 T HN 0.109 nan 8.240 nan 0.000 0.463 4 I N 3.797 124.419 120.570 0.088 0.000 2.404 4 I HA 0.484 4.642 4.170 -0.019 0.000 0.293 4 I C -0.322 175.885 176.117 0.151 0.000 0.992 4 I CA -0.936 60.410 61.300 0.076 0.000 1.149 4 I CB 1.895 39.850 38.000 -0.075 0.000 1.315 4 I HN 0.281 nan 8.210 nan 0.000 0.446 5 V N 5.370 125.364 119.914 0.133 0.000 2.447 5 V HA 0.793 4.902 4.120 -0.019 0.000 0.292 5 V C -0.083 176.103 176.094 0.153 0.000 1.021 5 V CA -0.373 62.019 62.300 0.154 0.000 0.850 5 V CB 1.660 33.566 31.823 0.138 0.000 1.005 5 V HN 0.923 nan 8.190 nan 0.000 0.426 6 A N 4.431 127.365 122.820 0.190 0.000 2.556 6 A HA 0.925 5.233 4.320 -0.019 0.000 0.294 6 A C -1.381 176.335 177.584 0.220 0.000 1.091 6 A CA -0.615 51.537 52.037 0.191 0.000 0.704 6 A CB 2.304 21.393 19.000 0.148 0.000 1.300 6 A HN 0.569 nan 8.150 nan 0.000 0.406 7 V N 2.413 122.483 119.914 0.260 0.000 2.334 7 V HA 0.352 4.460 4.120 -0.019 0.000 0.281 7 V C -0.083 176.107 176.094 0.159 0.000 1.016 7 V CA -0.345 62.091 62.300 0.226 0.000 0.832 7 V CB 0.968 32.966 31.823 0.291 0.000 0.999 7 V HN 0.984 nan 8.190 nan 0.000 0.439 8 E N 5.316 125.573 120.200 0.095 0.000 2.242 8 E HA 0.631 4.970 4.350 -0.019 0.000 0.275 8 E C -1.270 175.283 176.600 -0.078 0.000 1.002 8 E CA -0.924 55.497 56.400 0.035 0.000 0.841 8 E CB 1.775 31.514 29.700 0.064 0.000 1.109 8 E HN 0.358 nan 8.360 nan 0.000 0.394 9 L N 3.001 124.140 121.223 -0.141 0.000 2.435 9 L HA 0.220 4.549 4.340 -0.019 0.000 0.253 9 L C -0.711 176.147 176.870 -0.019 0.000 1.087 9 L CA -0.314 54.326 54.840 -0.333 0.000 0.950 9 L CB 0.796 42.516 42.059 -0.565 0.000 1.304 9 L HN 0.610 nan 8.230 nan 0.000 0.453 10 D N 0.677 121.048 120.400 -0.049 0.000 2.352 10 D HA 0.103 4.732 4.640 -0.019 0.000 0.245 10 D C 1.270 177.626 176.300 0.093 0.000 1.224 10 D CA 0.149 54.100 54.000 -0.081 0.000 0.879 10 D CB 1.250 41.756 40.800 -0.490 0.000 1.057 10 D HN 0.564 nan 8.370 nan 0.000 0.491 11 T N 1.061 115.748 114.554 0.222 0.000 3.067 11 T HA -0.012 4.327 4.350 -0.019 0.000 0.257 11 T C 0.611 175.439 174.700 0.215 0.000 1.105 11 T CA 0.173 62.398 62.100 0.209 0.000 1.104 11 T CB -0.041 68.948 68.868 0.201 0.000 0.925 11 T HN 0.330 nan 8.240 nan 0.000 0.498 12 Y N 3.581 123.935 120.300 0.090 0.000 2.338 12 Y HA 0.459 4.998 4.550 -0.019 0.000 0.328 12 Y C -2.881 173.086 175.900 0.111 0.000 0.965 12 Y CA -3.148 55.006 58.100 0.091 0.000 1.208 12 Y CB 1.968 40.485 38.460 0.095 0.000 1.132 12 Y HN -0.055 nan 8.280 nan 0.000 0.469 13 P HA 0.159 nan 4.420 nan 0.000 0.276 13 P C -1.345 175.760 177.300 -0.325 0.000 1.253 13 P CA -0.080 62.899 63.100 -0.202 0.000 0.766 13 P CB 0.713 32.293 31.700 -0.201 0.000 0.845 14 N N 1.536 120.192 118.700 -0.073 0.000 2.936 14 N HA 0.093 4.822 4.740 -0.019 0.000 0.243 14 N C 1.434 176.916 175.510 -0.045 0.000 1.149 14 N CA -0.306 52.742 53.050 -0.003 0.000 0.914 14 N CB 0.423 38.976 38.487 0.110 0.000 1.179 14 N HN 0.351 nan 8.380 nan 0.000 0.502 15 T N -2.275 112.225 114.554 -0.091 0.000 2.881 15 T HA -0.227 4.112 4.350 -0.019 0.000 0.270 15 T C 1.355 176.019 174.700 -0.060 0.000 1.068 15 T CA 1.199 63.242 62.100 -0.095 0.000 1.131 15 T CB -0.171 68.632 68.868 -0.107 0.000 0.871 15 T HN 0.409 nan 8.240 nan 0.000 0.479 16 D N 2.530 122.910 120.400 -0.033 0.000 2.351 16 D HA -0.089 4.540 4.640 -0.019 0.000 0.216 16 D C 1.556 177.842 176.300 -0.023 0.000 0.968 16 D CA 0.680 54.667 54.000 -0.021 0.000 0.899 16 D CB -0.594 40.203 40.800 -0.005 0.000 0.907 16 D HN 0.798 nan 8.370 nan 0.000 0.514 17 I N -5.688 114.867 120.570 -0.026 0.000 3.947 17 I HA 0.614 4.773 4.170 -0.019 0.000 0.327 17 I C 1.139 177.225 176.117 -0.051 0.000 1.519 17 I CA -0.248 61.033 61.300 -0.031 0.000 1.122 17 I CB 0.880 38.869 38.000 -0.018 0.000 1.146 17 I HN -0.010 nan 8.210 nan 0.000 0.442 18 G N 0.473 109.235 108.800 -0.064 0.000 2.176 18 G HA2 -0.226 3.723 3.960 -0.019 0.000 0.232 18 G HA3 -0.226 3.723 3.960 -0.019 0.000 0.232 18 G C -0.284 174.540 174.900 -0.127 0.000 0.986 18 G CA -0.023 45.025 45.100 -0.087 0.000 0.643 18 G HN 0.443 nan 8.290 nan 0.000 0.522 19 D N 1.681 122.006 120.400 -0.126 0.000 2.372 19 D HA 0.490 5.119 4.640 -0.019 0.000 0.243 19 D C -1.719 174.357 176.300 -0.373 0.000 1.121 19 D CA -0.996 52.877 54.000 -0.211 0.000 0.898 19 D CB 1.066 41.828 40.800 -0.062 0.000 1.202 19 D HN 0.132 nan 8.370 nan 0.000 0.428 20 P HA 0.068 nan 4.420 nan 0.000 0.273 20 P C 0.090 176.963 177.300 -0.712 0.000 1.250 20 P CA -0.230 62.392 63.100 -0.797 0.000 0.793 20 P CB 0.454 31.383 31.700 -1.285 0.000 1.011 21 S N -0.615 114.719 115.700 -0.609 0.000 2.840 21 S HA 0.156 4.615 4.470 -0.019 0.000 0.235 21 S C -0.230 174.279 174.600 -0.151 0.000 0.968 21 S CA -0.058 57.965 58.200 -0.295 0.000 1.026 21 S CB -1.408 61.725 63.200 -0.112 0.000 0.788 21 S HN 0.451 nan 8.310 nan 0.000 0.487 22 Y N -4.135 116.175 120.300 0.017 0.000 2.609 22 Y HA 0.747 5.286 4.550 -0.019 0.000 0.336 22 Y C -3.573 172.470 175.900 0.237 0.000 1.129 22 Y CA -3.546 54.599 58.100 0.076 0.000 1.040 22 Y CB -0.216 38.282 38.460 0.064 0.000 1.310 22 Y HN -0.200 nan 8.280 nan 0.000 0.460 23 P HA 0.144 nan 4.420 nan 0.000 0.267 23 P C -0.785 176.913 177.300 0.664 0.000 1.200 23 P CA 0.910 64.240 63.100 0.382 0.000 0.772 23 P CB 0.240 32.008 31.700 0.114 0.000 0.855 24 H N 0.879 120.251 119.070 0.502 0.000 2.981 24 H HA 0.562 5.107 4.556 -0.019 0.000 0.327 24 H C -0.937 174.602 175.328 0.352 0.000 1.342 24 H CA -1.068 55.270 56.048 0.482 0.000 1.123 24 H CB 0.555 30.523 29.762 0.343 0.000 1.851 24 H HN 0.281 nan 8.280 nan 0.000 0.531 25 I N -0.855 119.862 120.570 0.244 0.000 2.603 25 I HA 0.892 5.051 4.170 -0.019 0.000 0.300 25 I C -0.214 175.979 176.117 0.127 0.000 1.017 25 I CA -0.871 60.430 61.300 0.002 0.000 1.098 25 I CB 2.253 40.150 38.000 -0.173 0.000 1.279 25 I HN 0.805 nan 8.210 nan 0.000 0.437 26 G N 4.882 113.735 108.800 0.088 0.000 2.695 26 G HA2 0.685 4.634 3.960 -0.019 0.000 0.290 26 G HA3 0.685 4.634 3.960 -0.019 0.000 0.290 26 G C -1.516 173.435 174.900 0.085 0.000 1.410 26 G CA -0.841 44.328 45.100 0.115 0.000 0.844 26 G HN 0.628 nan 8.290 nan 0.000 0.478 27 I N 1.540 122.140 120.570 0.049 0.000 2.354 27 I HA 0.257 4.416 4.170 -0.019 0.000 0.286 27 I C -1.077 175.024 176.117 -0.028 0.000 1.007 27 I CA -0.711 60.613 61.300 0.040 0.000 1.167 27 I CB 1.717 39.738 38.000 0.036 0.000 1.320 27 I HN 0.194 nan 8.210 nan 0.000 0.458 28 D N 7.909 128.344 120.400 0.058 0.000 2.280 28 D HA 0.412 5.041 4.640 -0.019 0.000 0.236 28 D C -0.241 176.115 176.300 0.093 0.000 1.082 28 D CA -0.143 53.890 54.000 0.056 0.000 0.834 28 D CB 2.284 43.207 40.800 0.205 0.000 1.100 28 D HN 0.193 nan 8.370 nan 0.000 0.486 29 I N 2.541 123.121 120.570 0.016 0.000 2.428 29 I HA 0.120 4.279 4.170 -0.019 0.000 0.279 29 I C 0.765 176.921 176.117 0.064 0.000 1.040 29 I CA -0.425 60.917 61.300 0.069 0.000 1.171 29 I CB 0.736 38.771 38.000 0.058 0.000 1.312 29 I HN 0.428 nan 8.210 nan 0.000 0.470 30 K N 1.596 122.090 120.400 0.156 0.000 3.349 30 K HA -0.197 4.112 4.320 -0.019 0.000 0.310 30 K C 0.247 176.866 176.600 0.031 0.000 1.267 30 K CA 1.002 57.388 56.287 0.165 0.000 0.920 30 K CB -0.848 31.712 32.500 0.098 0.000 1.240 30 K HN 0.630 nan 8.250 nan 0.000 0.453 31 S N -0.922 114.636 115.700 -0.237 0.000 2.547 31 S HA 0.318 4.777 4.470 -0.019 0.000 0.270 31 S C 0.170 174.079 174.600 -1.151 0.000 1.150 31 S CA -0.342 57.479 58.200 -0.632 0.000 0.850 31 S CB 2.295 65.314 63.200 -0.302 0.000 1.118 31 S HN 0.059 nan 8.310 nan 0.000 0.461 32 V N 3.384 122.499 119.914 -1.330 0.000 3.141 32 V HA 0.232 4.341 4.120 -0.019 0.000 0.265 32 V C 0.855 176.740 176.094 -0.349 0.000 1.126 32 V CA 1.241 62.998 62.300 -0.905 0.000 1.141 32 V CB -0.573 30.959 31.823 -0.484 0.000 0.743 32 V HN 0.690 nan 8.190 nan 0.000 0.492 33 R N 1.483 121.801 120.500 -0.302 0.000 2.408 33 R HA 0.288 4.617 4.340 -0.019 0.000 0.308 33 R C 0.429 176.637 176.300 -0.153 0.000 1.210 33 R CA -0.066 55.933 56.100 -0.169 0.000 1.115 33 R CB 0.500 30.714 30.300 -0.142 0.000 1.127 33 R HN 0.385 nan 8.270 nan 0.000 0.523 34 S N 2.797 118.435 115.700 -0.103 0.000 2.573 34 S HA -0.047 4.412 4.470 -0.019 0.000 0.297 34 S C 1.122 175.638 174.600 -0.140 0.000 1.280 34 S CA -0.193 57.952 58.200 -0.093 0.000 1.061 34 S CB 0.678 63.873 63.200 -0.008 0.000 0.812 34 S HN 0.453 nan 8.310 nan 0.000 0.500 35 K N 0.988 121.239 120.400 -0.249 0.000 2.366 35 K HA 0.128 4.436 4.320 -0.019 0.000 0.198 35 K C 0.363 176.804 176.600 -0.265 0.000 1.044 35 K CA 0.818 56.892 56.287 -0.355 0.000 0.973 35 K CB -0.107 31.887 32.500 -0.843 0.000 0.767 35 K HN 0.485 nan 8.250 nan 0.000 0.475 36 K N 0.311 120.601 120.400 -0.185 0.000 2.561 36 K HA 0.169 4.477 4.320 -0.019 0.000 0.254 36 K C -1.331 175.291 176.600 0.038 0.000 0.942 36 K CA -0.267 56.005 56.287 -0.025 0.000 0.818 36 K CB 1.476 34.006 32.500 0.051 0.000 1.306 36 K HN 0.039 nan 8.250 nan 0.000 0.435 37 T N -0.104 114.499 114.554 0.081 0.000 2.887 37 T HA 0.959 5.297 4.350 -0.019 0.000 0.292 37 T C -1.030 173.778 174.700 0.181 0.000 1.087 37 T CA -0.789 61.401 62.100 0.150 0.000 1.009 37 T CB 1.843 70.793 68.868 0.136 0.000 1.203 37 T HN 0.669 nan 8.240 nan 0.000 0.518 38 A N 0.891 123.862 122.820 0.252 0.000 2.547 38 A HA 0.718 5.027 4.320 -0.019 0.000 0.297 38 A C -0.574 177.218 177.584 0.348 0.000 1.056 38 A CA -1.018 51.162 52.037 0.238 0.000 0.688 38 A CB 1.474 20.573 19.000 0.164 0.000 1.282 38 A HN 1.041 nan 8.150 nan 0.000 0.400 39 K N 0.776 121.322 120.400 0.245 0.000 2.448 39 K HA 0.199 4.508 4.320 -0.019 0.000 0.278 39 K C -1.086 175.703 176.600 0.315 0.000 1.009 39 K CA 0.314 56.695 56.287 0.156 0.000 0.995 39 K CB 0.391 32.704 32.500 -0.312 0.000 0.917 39 K HN 0.641 nan 8.250 nan 0.000 0.481 40 W N 5.502 126.906 121.300 0.172 0.000 2.619 40 W HA 0.302 4.951 4.660 -0.018 0.000 0.327 40 W C -1.177 175.437 176.519 0.158 0.000 1.027 40 W CA -1.068 56.375 57.345 0.163 0.000 1.233 40 W CB 0.837 30.403 29.460 0.176 0.000 1.370 40 W HN 0.494 nan 8.180 nan 0.000 0.453 41 N N 7.213 125.931 118.700 0.030 0.000 2.807 41 N HA 0.040 4.769 4.740 -0.019 0.000 0.259 41 N C 0.137 175.407 175.510 -0.400 0.000 1.149 41 N CA -0.119 52.839 53.050 -0.155 0.000 1.042 41 N CB 0.533 39.005 38.487 -0.025 0.000 1.367 41 N HN 0.379 nan 8.380 nan 0.000 0.516 42 M N 1.723 120.813 119.600 -0.849 0.000 2.239 42 M HA 0.009 4.477 4.480 -0.019 0.000 0.348 42 M C -0.348 175.667 176.300 -0.476 0.000 1.239 42 M CA 0.559 55.317 55.300 -0.905 0.000 1.114 42 M CB 0.240 32.085 32.600 -1.259 0.000 1.641 42 M HN 0.305 nan 8.290 nan 0.000 0.453 43 Q N 3.689 123.143 119.800 -0.576 0.000 2.400 43 Q HA 0.242 4.570 4.340 -0.019 0.000 0.255 43 Q C -0.574 175.267 176.000 -0.266 0.000 1.008 43 Q CA -0.554 54.905 55.803 -0.574 0.000 0.841 43 Q CB 0.840 28.986 28.738 -0.988 0.000 1.220 43 Q HN 0.559 nan 8.270 nan 0.000 0.474 44 N N 1.391 120.000 118.700 -0.151 0.000 2.411 44 N HA -0.002 4.726 4.740 -0.019 0.000 0.265 44 N C 0.873 176.369 175.510 -0.023 0.000 1.266 44 N CA 1.811 54.833 53.050 -0.047 0.000 0.889 44 N CB 0.565 39.022 38.487 -0.051 0.000 1.069 44 N HN 0.872 nan 8.380 nan 0.000 0.476 45 G N 2.526 111.351 108.800 0.042 0.000 2.179 45 G HA2 -0.258 3.690 3.960 -0.019 0.000 0.260 45 G HA3 -0.258 3.690 3.960 -0.019 0.000 0.260 45 G C -0.135 174.800 174.900 0.058 0.000 0.977 45 G CA 0.306 45.435 45.100 0.049 0.000 0.641 45 G HN 0.620 nan 8.290 nan 0.000 0.533 46 K N 0.300 120.739 120.400 0.065 0.000 2.138 46 K HA 0.605 4.914 4.320 -0.019 0.000 0.263 46 K C 0.178 176.912 176.600 0.222 0.000 0.965 46 K CA -0.880 55.465 56.287 0.097 0.000 0.868 46 K CB 2.725 35.215 32.500 -0.016 0.000 1.083 46 K HN 0.005 nan 8.250 nan 0.000 0.443 47 V N 2.358 122.351 119.914 0.131 0.000 2.508 47 V HA 0.204 4.312 4.120 -0.019 0.000 0.281 47 V C 0.742 176.763 176.094 -0.121 0.000 1.041 47 V CA 0.018 62.318 62.300 -0.000 0.000 1.016 47 V CB 0.848 32.669 31.823 -0.002 0.000 0.984 47 V HN 0.958 nan 8.190 nan 0.000 0.478 48 G N 3.430 111.809 108.800 -0.701 0.000 2.644 48 G HA2 0.726 4.674 3.960 -0.019 0.000 0.307 48 G HA3 0.726 4.674 3.960 -0.019 0.000 0.307 48 G C -0.816 173.460 174.900 -1.039 0.000 1.250 48 G CA -0.510 43.915 45.100 -1.125 0.000 0.996 48 G HN 0.576 nan 8.290 nan 0.000 0.489 49 T N -0.235 113.955 114.554 -0.605 0.000 2.886 49 T HA 0.678 5.016 4.350 -0.019 0.000 0.292 49 T C -0.444 174.159 174.700 -0.163 0.000 1.012 49 T CA -0.143 61.784 62.100 -0.288 0.000 0.982 49 T CB 1.699 70.463 68.868 -0.173 0.000 1.018 49 T HN 0.995 nan 8.240 nan 0.000 0.451 50 A N 2.457 125.111 122.820 -0.277 0.000 2.355 50 A HA 0.760 5.069 4.320 -0.019 0.000 0.317 50 A C -1.256 176.156 177.584 -0.287 0.000 1.094 50 A CA -0.572 51.223 52.037 -0.404 0.000 0.764 50 A CB 0.837 19.287 19.000 -0.917 0.000 1.230 50 A HN 0.929 nan 8.150 nan 0.000 0.448 51 H N 1.121 120.057 119.070 -0.224 0.000 2.689 51 H HA 0.697 5.242 4.556 -0.018 0.000 0.346 51 H C -1.520 173.760 175.328 -0.081 0.000 1.037 51 H CA -0.359 55.612 56.048 -0.128 0.000 1.234 51 H CB 0.942 30.649 29.762 -0.091 0.000 1.572 51 H HN 0.515 nan 8.280 nan 0.000 0.524 52 I N 6.414 126.763 120.570 -0.369 0.000 2.509 52 I HA 0.407 4.566 4.170 -0.019 0.000 0.293 52 I C -0.615 175.319 176.117 -0.306 0.000 1.020 52 I CA -0.623 60.560 61.300 -0.194 0.000 1.088 52 I CB 1.746 39.722 38.000 -0.039 0.000 1.267 52 I HN 0.574 nan 8.210 nan 0.000 0.430 53 I N 2.475 122.914 120.570 -0.220 0.000 2.894 53 I HA 0.689 4.847 4.170 -0.019 0.000 0.302 53 I C -1.880 174.032 176.117 -0.342 0.000 1.188 53 I CA -0.989 60.120 61.300 -0.319 0.000 1.014 53 I CB 2.559 40.438 38.000 -0.202 0.000 1.242 53 I HN 0.644 nan 8.210 nan 0.000 0.430 54 Y N 3.733 123.604 120.300 -0.716 0.000 2.565 54 Y HA 0.569 5.108 4.550 -0.018 0.000 0.330 54 Y C -2.011 173.640 175.900 -0.414 0.000 1.150 54 Y CA -0.622 57.119 58.100 -0.597 0.000 1.055 54 Y CB 1.962 39.896 38.460 -0.876 0.000 1.337 54 Y HN 0.957 nan 8.280 nan 0.000 0.457 55 N N 0.350 118.491 118.700 -0.931 0.000 2.367 55 N HA 0.281 5.010 4.740 -0.019 0.000 0.278 55 N C -0.702 174.358 175.510 -0.750 0.000 1.117 55 N CA -0.230 52.479 53.050 -0.568 0.000 0.867 55 N CB 1.763 40.062 38.487 -0.313 0.000 1.649 55 N HN 0.462 nan 8.380 nan 0.000 0.479 56 S N 0.038 115.538 115.700 -0.334 0.000 2.547 56 S HA -0.057 4.402 4.470 -0.019 0.000 0.235 56 S C 1.207 175.710 174.600 -0.162 0.000 0.980 56 S CA 0.616 58.710 58.200 -0.177 0.000 0.941 56 S CB -0.447 62.758 63.200 0.008 0.000 0.763 56 S HN 0.391 nan 8.310 nan 0.000 0.532 57 V N 2.226 122.029 119.914 -0.184 0.000 2.379 57 V HA -0.058 4.051 4.120 -0.019 0.000 0.243 57 V C 2.099 178.105 176.094 -0.147 0.000 1.035 57 V CA 1.737 63.957 62.300 -0.134 0.000 1.035 57 V CB -0.493 31.260 31.823 -0.117 0.000 0.673 57 V HN 0.428 nan 8.190 nan 0.000 0.457 58 D N -0.508 119.771 120.400 -0.201 0.000 2.301 58 D HA 0.036 4.665 4.640 -0.019 0.000 0.206 58 D C 0.758 176.941 176.300 -0.196 0.000 0.979 58 D CA 0.165 54.057 54.000 -0.180 0.000 0.874 58 D CB -0.063 40.629 40.800 -0.179 0.000 0.968 58 D HN 0.370 nan 8.370 nan 0.000 0.510 59 K N 0.437 120.652 120.400 -0.310 0.000 3.419 59 K HA -0.229 4.079 4.320 -0.019 0.000 0.272 59 K C 0.040 176.586 176.600 -0.090 0.000 0.973 59 K CA 0.313 56.468 56.287 -0.221 0.000 0.749 59 K CB -1.055 31.411 32.500 -0.056 0.000 1.403 59 K HN 0.125 nan 8.250 nan 0.000 0.456 60 R N 1.130 121.524 120.500 -0.177 0.000 2.574 60 R HA 0.445 4.774 4.340 -0.019 0.000 0.288 60 R C -1.665 174.696 176.300 0.101 0.000 1.004 60 R CA -0.952 55.137 56.100 -0.018 0.000 0.895 60 R CB 1.059 31.313 30.300 -0.077 0.000 1.191 60 R HN 0.127 nan 8.270 nan 0.000 0.444 61 L N 2.923 124.294 121.223 0.247 0.000 2.287 61 L HA 0.565 4.894 4.340 -0.019 0.000 0.287 61 L C -1.296 175.677 176.870 0.171 0.000 1.022 61 L CA 0.271 55.280 54.840 0.281 0.000 0.814 61 L CB 1.761 44.025 42.059 0.342 0.000 1.217 61 L HN 0.632 nan 8.230 nan 0.000 0.420 62 S N 3.276 119.034 115.700 0.096 0.000 2.599 62 S HA 0.999 5.458 4.470 -0.019 0.000 0.294 62 S C -0.918 173.716 174.600 0.057 0.000 1.094 62 S CA -0.424 57.820 58.200 0.073 0.000 0.931 62 S CB 1.901 65.123 63.200 0.037 0.000 1.093 62 S HN 0.923 nan 8.310 nan 0.000 0.488 63 A N 1.136 123.989 122.820 0.055 0.000 2.549 63 A HA 0.819 5.127 4.320 -0.019 0.000 0.297 63 A C -1.632 175.963 177.584 0.018 0.000 1.061 63 A CA -0.647 51.408 52.037 0.030 0.000 0.690 63 A CB 1.328 20.349 19.000 0.035 0.000 1.287 63 A HN 0.640 nan 8.150 nan 0.000 0.402 64 V N 1.222 121.140 119.914 0.006 0.000 2.686 64 V HA 0.631 4.740 4.120 -0.019 0.000 0.306 64 V C -0.812 175.249 176.094 -0.054 0.000 1.065 64 V CA -0.560 61.739 62.300 -0.003 0.000 0.894 64 V CB 1.785 33.623 31.823 0.025 0.000 1.004 64 V HN 0.793 nan 8.190 nan 0.000 0.424 65 V N 3.729 123.594 119.914 -0.082 0.000 2.531 65 V HA 0.844 4.952 4.120 -0.019 0.000 0.301 65 V C -0.210 175.875 176.094 -0.014 0.000 1.034 65 V CA -0.268 61.957 62.300 -0.125 0.000 0.865 65 V CB 2.001 33.602 31.823 -0.371 0.000 0.995 65 V HN 1.066 nan 8.190 nan 0.000 0.424 66 S N 3.631 119.295 115.700 -0.061 0.000 2.607 66 S HA 0.844 5.303 4.470 -0.019 0.000 0.273 66 S C -1.581 172.911 174.600 -0.180 0.000 1.148 66 S CA -0.882 57.310 58.200 -0.013 0.000 0.833 66 S CB 1.746 64.964 63.200 0.031 0.000 1.130 66 S HN 0.393 nan 8.310 nan 0.000 0.470 67 Y N 0.168 120.526 120.300 0.096 0.000 2.509 67 Y HA 0.612 5.151 4.550 -0.019 0.000 0.341 67 Y C -2.584 173.329 175.900 0.021 0.000 1.038 67 Y CA -2.249 55.877 58.100 0.043 0.000 1.089 67 Y CB 1.186 39.685 38.460 0.064 0.000 1.241 67 Y HN 0.449 nan 8.280 nan 0.000 0.468 68 P HA 0.057 nan 4.420 nan 0.000 0.265 68 P C -0.988 176.363 177.300 0.086 0.000 1.193 68 P CA 0.226 63.377 63.100 0.085 0.000 0.765 68 P CB 0.153 31.890 31.700 0.061 0.000 0.823 69 N N 0.100 118.835 118.700 0.058 0.000 2.696 69 N HA -0.024 4.705 4.740 -0.019 0.000 0.256 69 N C -0.582 174.965 175.510 0.061 0.000 1.031 69 N CA 0.601 53.679 53.050 0.046 0.000 0.730 69 N CB -1.393 37.112 38.487 0.031 0.000 0.894 69 N HN 0.602 nan 8.380 nan 0.000 0.544 70 A N -0.059 122.811 122.820 0.083 0.000 2.608 70 A HA 0.519 4.828 4.320 -0.019 0.000 0.292 70 A C -1.507 176.142 177.584 0.109 0.000 1.066 70 A CA -0.907 51.193 52.037 0.104 0.000 0.676 70 A CB 1.294 20.395 19.000 0.169 0.000 1.277 70 A HN 0.134 nan 8.150 nan 0.000 0.413 71 D N 2.001 122.464 120.400 0.104 0.000 2.345 71 D HA 0.429 5.057 4.640 -0.019 0.000 0.247 71 D C 0.797 177.183 176.300 0.142 0.000 1.108 71 D CA 0.552 54.611 54.000 0.097 0.000 0.894 71 D CB 1.494 42.339 40.800 0.076 0.000 1.203 71 D HN 0.653 nan 8.370 nan 0.000 0.430 72 S N 0.083 115.852 115.700 0.115 0.000 2.652 72 S HA 0.670 5.129 4.470 -0.019 0.000 0.270 72 S C -0.259 174.424 174.600 0.138 0.000 1.243 72 S CA -0.951 57.325 58.200 0.128 0.000 0.999 72 S CB 1.678 64.920 63.200 0.069 0.000 0.973 72 S HN 0.500 nan 8.310 nan 0.000 0.544 73 A N 1.214 124.122 122.820 0.146 0.000 2.318 73 A HA 0.709 5.018 4.320 -0.019 0.000 0.324 73 A C -0.104 177.519 177.584 0.065 0.000 1.170 73 A CA -0.683 51.437 52.037 0.140 0.000 0.810 73 A CB 0.957 20.086 19.000 0.216 0.000 1.198 73 A HN 0.787 nan 8.150 nan 0.000 0.484 74 T N 1.143 115.739 114.554 0.069 0.000 2.863 74 T HA 0.635 4.974 4.350 -0.019 0.000 0.285 74 T C -1.194 173.547 174.700 0.067 0.000 1.009 74 T CA -0.441 61.690 62.100 0.053 0.000 0.989 74 T CB 1.585 70.482 68.868 0.049 0.000 1.004 74 T HN 0.969 nan 8.240 nan 0.000 0.455 75 V N 2.263 122.216 119.914 0.066 0.000 2.777 75 V HA 0.723 4.832 4.120 -0.019 0.000 0.306 75 V C -1.339 174.816 176.094 0.102 0.000 1.112 75 V CA -0.315 62.039 62.300 0.090 0.000 0.917 75 V CB 2.319 34.199 31.823 0.094 0.000 1.018 75 V HN 0.973 nan 8.190 nan 0.000 0.426 76 S N 5.324 121.098 115.700 0.123 0.000 2.549 76 S HA 0.814 5.273 4.470 -0.019 0.000 0.280 76 S C -1.836 172.900 174.600 0.226 0.000 1.109 76 S CA -0.523 57.761 58.200 0.140 0.000 0.905 76 S CB 1.968 65.219 63.200 0.084 0.000 1.081 76 S HN 0.836 nan 8.310 nan 0.000 0.477 77 Y N 1.186 121.529 120.300 0.072 0.000 2.441 77 Y HA 0.309 4.847 4.550 -0.019 0.000 0.334 77 Y C -1.672 174.278 175.900 0.083 0.000 1.061 77 Y CA -0.860 57.284 58.100 0.074 0.000 1.032 77 Y CB 1.248 39.760 38.460 0.085 0.000 1.266 77 Y HN 0.582 nan 8.280 nan 0.000 0.441 78 D N 5.238 125.341 120.400 -0.496 0.000 2.338 78 D HA 0.355 4.984 4.640 -0.019 0.000 0.255 78 D C -1.044 174.996 176.300 -0.434 0.000 1.237 78 D CA 0.576 54.365 54.000 -0.352 0.000 0.883 78 D CB 1.679 42.304 40.800 -0.292 0.000 1.087 78 D HN 0.335 nan 8.370 nan 0.000 0.485 79 V N 2.709 122.584 119.914 -0.066 0.000 2.817 79 V HA 0.124 4.233 4.120 -0.019 0.000 0.303 79 V C -1.617 174.581 176.094 0.173 0.000 1.151 79 V CA -0.854 61.485 62.300 0.064 0.000 0.929 79 V CB 2.577 34.547 31.823 0.246 0.000 1.030 79 V HN 0.296 nan 8.190 nan 0.000 0.427 80 D N 5.300 125.757 120.400 0.095 0.000 2.428 80 D HA 0.323 4.952 4.640 -0.019 0.000 0.221 80 D C 1.183 177.498 176.300 0.024 0.000 1.123 80 D CA -0.164 53.892 54.000 0.093 0.000 0.869 80 D CB 1.161 41.961 40.800 0.001 0.000 1.032 80 D HN 0.565 nan 8.370 nan 0.000 0.506 81 L N 2.388 123.625 121.223 0.023 0.000 2.450 81 L HA -0.115 4.214 4.340 -0.019 0.000 0.224 81 L C 1.133 177.876 176.870 -0.211 0.000 1.149 81 L CA 0.605 55.404 54.840 -0.069 0.000 0.816 81 L CB -0.132 41.833 42.059 -0.156 0.000 0.932 81 L HN 0.329 nan 8.230 nan 0.000 0.449 82 D N -0.125 119.997 120.400 -0.463 0.000 2.224 82 D HA -0.113 4.516 4.640 -0.019 0.000 0.205 82 D C 1.646 177.558 176.300 -0.646 0.000 0.965 82 D CA 0.847 54.155 54.000 -1.152 0.000 0.852 82 D CB -0.161 40.039 40.800 -1.000 0.000 0.947 82 D HN 0.348 nan 8.370 nan 0.000 0.494 83 N N -0.073 118.456 118.700 -0.286 0.000 2.373 83 N HA -0.002 4.726 4.740 -0.019 0.000 0.181 83 N C 1.644 177.140 175.510 -0.022 0.000 1.082 83 N CA 0.161 53.134 53.050 -0.127 0.000 0.885 83 N CB 0.900 39.340 38.487 -0.078 0.000 0.977 83 N HN 0.110 nan 8.380 nan 0.000 0.462 84 V N 0.275 120.191 119.914 0.004 0.000 2.788 84 V HA 0.218 4.327 4.120 -0.019 0.000 0.241 84 V C 0.966 177.138 176.094 0.131 0.000 1.083 84 V CA 0.558 62.902 62.300 0.073 0.000 1.103 84 V CB 0.311 32.183 31.823 0.083 0.000 0.800 84 V HN 0.011 nan 8.190 nan 0.000 0.476 85 L N 1.579 122.916 121.223 0.190 0.000 2.334 85 L HA 0.474 4.803 4.340 -0.019 0.000 0.270 85 L C -2.328 174.845 176.870 0.504 0.000 1.018 85 L CA -1.874 53.141 54.840 0.292 0.000 0.811 85 L CB 1.551 43.781 42.059 0.285 0.000 1.271 85 L HN 0.059 nan 8.230 nan 0.000 0.443 86 P HA 0.051 nan 4.420 nan 0.000 0.276 86 P C 0.060 177.393 177.300 0.054 0.000 1.261 86 P CA -0.354 62.930 63.100 0.307 0.000 0.800 86 P CB 0.931 32.729 31.700 0.163 0.000 1.066 87 E N 0.182 120.115 120.200 -0.445 0.000 2.085 87 E HA -0.154 4.185 4.350 -0.019 0.000 0.194 87 E C -0.335 175.847 176.600 -0.698 0.000 0.994 87 E CA 1.187 56.843 56.400 -1.240 0.000 0.801 87 E CB -0.017 29.107 29.700 -0.960 0.000 0.743 87 E HN 0.399 nan 8.360 nan 0.000 0.453 88 W N 0.359 121.491 121.300 -0.279 0.000 2.529 88 W HA 0.401 5.060 4.660 -0.003 0.000 0.321 88 W C -0.399 176.067 176.519 -0.088 0.000 1.047 88 W CA -0.849 56.393 57.345 -0.171 0.000 1.216 88 W CB 1.491 30.830 29.460 -0.203 0.000 1.357 88 W HN -0.152 nan 8.180 nan 0.000 0.489 89 V N 0.278 120.283 119.914 0.150 0.000 3.084 89 V HA 0.707 4.816 4.120 -0.019 0.000 0.311 89 V C -0.836 175.297 176.094 0.064 0.000 1.311 89 V CA -1.734 60.616 62.300 0.083 0.000 1.062 89 V CB 2.214 34.056 31.823 0.032 0.000 1.113 89 V HN 0.514 nan 8.190 nan 0.000 0.468 90 R N -0.081 120.414 120.500 -0.009 0.000 2.673 90 R HA 0.795 5.123 4.340 -0.019 0.000 0.281 90 R C -1.399 174.788 176.300 -0.187 0.000 0.991 90 R CA -0.477 55.593 56.100 -0.050 0.000 0.896 90 R CB 2.374 32.648 30.300 -0.045 0.000 1.201 90 R HN 1.031 nan 8.270 nan 0.000 0.457 91 V N -0.794 118.980 119.914 -0.234 0.000 2.667 91 V HA 1.033 5.141 4.120 -0.019 0.000 0.308 91 V C -0.021 175.861 176.094 -0.352 0.000 1.048 91 V CA -0.394 61.640 62.300 -0.442 0.000 0.928 91 V CB 1.703 33.250 31.823 -0.461 0.000 1.004 91 V HN 0.910 nan 8.190 nan 0.000 0.444 92 G N 2.092 110.345 108.800 -0.912 0.000 2.548 92 G HA2 0.620 4.569 3.960 -0.019 0.000 0.301 92 G HA3 0.620 4.569 3.960 -0.019 0.000 0.301 92 G C -1.965 172.328 174.900 -1.012 0.000 1.349 92 G CA -1.014 43.625 45.100 -0.768 0.000 0.792 92 G HN 0.869 nan 8.290 nan 0.000 0.481 93 L N 0.474 121.307 121.223 -0.650 0.000 2.362 93 L HA 0.783 5.112 4.340 -0.019 0.000 0.271 93 L C 0.002 176.820 176.870 -0.086 0.000 1.002 93 L CA -0.852 53.695 54.840 -0.488 0.000 0.818 93 L CB 2.181 43.749 42.059 -0.819 0.000 1.298 93 L HN 0.563 nan 8.230 nan 0.000 0.420 94 S N 1.340 117.014 115.700 -0.043 0.000 2.570 94 S HA 0.952 5.410 4.470 -0.019 0.000 0.286 94 S C -1.296 173.231 174.600 -0.122 0.000 1.099 94 S CA -0.255 57.895 58.200 -0.084 0.000 0.913 94 S CB 2.023 65.101 63.200 -0.204 0.000 1.085 94 S HN 0.777 nan 8.310 nan 0.000 0.480 95 A N 1.708 124.461 122.820 -0.113 0.000 2.612 95 A HA 0.883 5.192 4.320 -0.019 0.000 0.293 95 A C -0.782 176.762 177.584 -0.066 0.000 1.075 95 A CA -0.364 51.626 52.037 -0.078 0.000 0.680 95 A CB 1.312 20.273 19.000 -0.066 0.000 1.279 95 A HN 1.633 nan 8.150 nan 0.000 0.411 96 S N -0.507 115.171 115.700 -0.037 0.000 2.596 96 S HA 0.930 5.388 4.470 -0.019 0.000 0.270 96 S C -0.491 174.101 174.600 -0.013 0.000 1.155 96 S CA 0.095 58.275 58.200 -0.033 0.000 0.827 96 S CB 1.515 64.691 63.200 -0.039 0.000 1.130 96 S HN 2.233 nan 8.310 nan 0.000 0.467 97 T N -2.148 112.392 114.554 -0.024 0.000 2.864 97 T HA 0.919 5.257 4.350 -0.019 0.000 0.299 97 T C 0.330 174.995 174.700 -0.058 0.000 1.166 97 T CA -0.203 61.881 62.100 -0.026 0.000 1.007 97 T CB 1.235 70.094 68.868 -0.015 0.000 1.219 97 T HN 1.404 nan 8.240 nan 0.000 0.506 98 G N -0.153 108.590 108.800 -0.095 0.000 3.420 98 G HA2 0.438 4.386 3.960 -0.019 0.000 0.183 98 G HA3 0.438 4.386 3.960 -0.019 0.000 0.183 98 G C 0.339 175.124 174.900 -0.192 0.000 1.315 98 G CA -0.013 45.006 45.100 -0.136 0.000 0.958 98 G HN 0.756 nan 8.290 nan 0.000 0.745 99 L N -0.336 120.693 121.223 -0.324 0.000 2.156 99 L HA 0.389 4.718 4.340 -0.019 0.000 0.208 99 L C 0.214 176.757 176.870 -0.545 0.000 1.095 99 L CA 0.794 55.349 54.840 -0.475 0.000 0.770 99 L CB -0.530 41.118 42.059 -0.685 0.000 0.914 99 L HN 0.296 nan 8.230 nan 0.000 0.439 100 Y N 0.598 120.794 120.300 -0.174 0.000 2.496 100 Y HA 0.554 5.092 4.550 -0.019 0.000 0.331 100 Y C 0.346 176.194 175.900 -0.087 0.000 1.140 100 Y CA -1.344 56.684 58.100 -0.119 0.000 1.166 100 Y CB 0.930 39.295 38.460 -0.158 0.000 1.249 100 Y HN -0.043 nan 8.280 nan 0.000 0.479 101 K N 0.646 121.139 120.400 0.154 0.000 2.399 101 K HA 0.756 5.065 4.320 -0.019 0.000 0.260 101 K C -1.405 175.249 176.600 0.091 0.000 1.049 101 K CA -0.903 55.434 56.287 0.084 0.000 0.890 101 K CB 3.062 35.592 32.500 0.051 0.000 1.430 101 K HN 0.849 nan 8.250 nan 0.000 0.459 102 E N -0.772 119.472 120.200 0.073 0.000 2.403 102 E HA 0.192 4.531 4.350 -0.019 0.000 0.280 102 E C -1.370 175.274 176.600 0.074 0.000 1.101 102 E CA -0.914 55.536 56.400 0.082 0.000 0.856 102 E CB 0.928 30.690 29.700 0.103 0.000 1.303 102 E HN 0.652 nan 8.360 nan 0.000 0.441 103 T N -0.535 114.070 114.554 0.085 0.000 2.889 103 T HA 0.463 4.801 4.350 -0.019 0.000 0.291 103 T C -0.203 174.558 174.700 0.101 0.000 0.995 103 T CA -0.741 61.407 62.100 0.079 0.000 1.092 103 T CB 0.345 69.264 68.868 0.084 0.000 0.954 103 T HN 0.495 nan 8.240 nan 0.000 0.506 104 N N 1.225 119.970 118.700 0.075 0.000 2.818 104 N HA 0.256 4.985 4.740 -0.019 0.000 0.301 104 N C -0.949 174.602 175.510 0.068 0.000 1.821 104 N CA -0.537 52.560 53.050 0.079 0.000 0.930 104 N CB 0.889 39.391 38.487 0.026 0.000 1.263 104 N HN 0.600 nan 8.380 nan 0.000 0.487 105 T N 1.188 115.813 114.554 0.118 0.000 2.794 105 T HA 0.270 4.609 4.350 -0.019 0.000 0.296 105 T C 0.253 175.053 174.700 0.166 0.000 0.949 105 T CA -0.086 62.079 62.100 0.109 0.000 1.101 105 T CB 0.957 69.899 68.868 0.124 0.000 0.905 105 T HN 0.108 nan 8.240 nan 0.000 0.516 106 I N 4.560 125.189 120.570 0.097 0.000 2.339 106 I HA 0.217 4.376 4.170 -0.019 0.000 0.290 106 I C 0.486 176.766 176.117 0.272 0.000 0.994 106 I CA -0.593 60.811 61.300 0.175 0.000 1.191 106 I CB 1.426 39.427 38.000 0.001 0.000 1.343 106 I HN 0.550 nan 8.210 nan 0.000 0.458 107 L N 4.591 126.025 121.223 0.352 0.000 2.354 107 L HA 0.093 4.422 4.340 -0.019 0.000 0.212 107 L C 0.853 178.006 176.870 0.473 0.000 1.091 107 L CA 0.710 55.769 54.840 0.364 0.000 0.828 107 L CB -0.242 41.959 42.059 0.236 0.000 0.973 107 L HN 0.794 nan 8.230 nan 0.000 0.461 108 S N -2.936 113.087 115.700 0.539 0.000 2.567 108 S HA 0.555 5.014 4.470 -0.019 0.000 0.270 108 S C -2.110 172.931 174.600 0.735 0.000 1.152 108 S CA -0.805 57.719 58.200 0.541 0.000 0.835 108 S CB 1.630 65.027 63.200 0.328 0.000 1.115 108 S HN 0.095 nan 8.310 nan 0.000 0.459 109 W N 2.083 123.683 121.300 0.500 0.000 3.800 109 W HA 0.661 5.308 4.660 -0.022 0.000 0.299 109 W C -1.544 175.218 176.519 0.406 0.000 1.231 109 W CA -0.081 57.579 57.345 0.525 0.000 1.232 109 W CB 1.292 31.141 29.460 0.648 0.000 1.291 109 W HN 1.383 nan 8.180 nan 0.000 0.514 110 S N 4.510 120.363 115.700 0.254 0.000 2.569 110 S HA 0.902 5.360 4.470 -0.019 0.000 0.280 110 S C -1.653 172.698 174.600 -0.415 0.000 1.111 110 S CA -0.666 57.381 58.200 -0.255 0.000 0.887 110 S CB 2.784 65.951 63.200 -0.056 0.000 1.095 110 S HN 0.763 nan 8.310 nan 0.000 0.476 111 F N 0.449 119.719 119.950 -1.133 0.000 2.628 111 F HA 0.675 5.192 4.527 -0.016 0.000 0.309 111 F C -1.361 174.081 175.800 -0.598 0.000 1.108 111 F CA 0.024 57.505 58.000 -0.865 0.000 0.971 111 F CB 2.149 40.395 39.000 -1.256 0.000 1.279 111 F HN 0.765 nan 8.300 nan 0.000 0.441 112 T N 3.531 117.572 114.554 -0.856 0.000 2.921 112 T HA 0.543 4.882 4.350 -0.019 0.000 0.297 112 T C -1.470 172.848 174.700 -0.636 0.000 1.013 112 T CA -0.745 61.076 62.100 -0.465 0.000 0.990 112 T CB 1.617 70.379 68.868 -0.176 0.000 1.023 112 T HN 0.577 nan 8.240 nan 0.000 0.447 113 S N 2.435 117.937 115.700 -0.329 0.000 2.547 113 S HA 0.719 5.178 4.470 -0.019 0.000 0.281 113 S C -1.437 173.158 174.600 -0.009 0.000 1.118 113 S CA -0.778 57.347 58.200 -0.124 0.000 0.947 113 S CB 0.761 63.999 63.200 0.064 0.000 1.053 113 S HN 0.598 nan 8.310 nan 0.000 0.482 114 K N 2.968 123.376 120.400 0.015 0.000 2.468 114 K HA 0.599 4.908 4.320 -0.019 0.000 0.252 114 K C -1.592 175.019 176.600 0.019 0.000 0.932 114 K CA -0.609 55.687 56.287 0.015 0.000 0.794 114 K CB 2.099 34.596 32.500 -0.004 0.000 1.241 114 K HN 0.480 nan 8.250 nan 0.000 0.428 115 L N 2.525 123.750 121.223 0.004 0.000 2.409 115 L HA 0.448 4.777 4.340 -0.019 0.000 0.272 115 L C -1.038 175.831 176.870 -0.002 0.000 0.980 115 L CA -0.682 54.146 54.840 -0.020 0.000 0.826 115 L CB 1.965 43.964 42.059 -0.100 0.000 1.268 115 L HN 0.504 nan 8.230 nan 0.000 0.407 116 K N 2.504 122.905 120.400 0.003 0.000 2.358 116 K HA 0.565 4.874 4.320 -0.019 0.000 0.260 116 K C -0.789 175.819 176.600 0.013 0.000 0.956 116 K CA -0.320 55.976 56.287 0.015 0.000 0.834 116 K CB 1.640 34.145 32.500 0.009 0.000 1.102 116 K HN 0.571 nan 8.250 nan 0.000 0.431 117 S N 2.265 117.978 115.700 0.021 0.000 2.690 117 S HA 0.204 4.663 4.470 -0.019 0.000 0.285 117 S C -0.152 174.464 174.600 0.028 0.000 1.135 117 S CA -0.860 57.355 58.200 0.025 0.000 1.020 117 S CB 0.554 63.773 63.200 0.032 0.000 1.159 117 S HN 0.672 nan 8.310 nan 0.000 0.534 118 N N 1.172 119.890 118.700 0.030 0.000 2.892 118 N HA 0.292 5.021 4.740 -0.019 0.000 0.300 118 N C -1.113 174.415 175.510 0.029 0.000 1.211 118 N CA 0.081 53.147 53.050 0.027 0.000 1.158 118 N CB 0.055 38.558 38.487 0.027 0.000 1.455 118 N HN 0.217 nan 8.380 nan 0.000 0.524 119 S N -0.959 114.760 115.700 0.032 0.000 2.567 119 S HA 0.225 4.684 4.470 -0.019 0.000 0.270 119 S C -0.695 173.933 174.600 0.046 0.000 1.152 119 S CA -1.119 57.103 58.200 0.037 0.000 0.835 119 S CB 1.049 64.273 63.200 0.040 0.000 1.115 119 S HN 0.423 nan 8.310 nan 0.000 0.459 120 T N 1.576 116.159 114.554 0.049 0.000 2.793 120 T HA 0.211 4.550 4.350 -0.019 0.000 0.289 120 T C 0.659 175.440 174.700 0.134 0.000 0.956 120 T CA 0.425 62.566 62.100 0.068 0.000 1.177 120 T CB -0.149 68.754 68.868 0.058 0.000 0.897 120 T HN 0.855 nan 8.240 nan 0.000 0.533 121 H N 0.773 119.844 119.070 0.001 0.000 3.100 121 H HA -0.186 4.359 4.556 -0.019 0.000 0.271 121 H C 0.014 175.345 175.328 0.005 0.000 1.116 121 H CA 1.428 57.477 56.048 0.001 0.000 1.177 121 H CB -1.333 28.429 29.762 -0.000 0.000 1.294 121 H HN 0.907 nan 8.280 nan 0.000 0.334 122 E N 1.429 121.722 120.200 0.154 0.000 1.858 122 E HA 0.158 4.497 4.350 -0.019 0.000 0.267 122 E C -0.116 176.539 176.600 0.091 0.000 1.215 122 E CA 0.191 56.645 56.400 0.091 0.000 0.952 122 E CB 0.415 30.150 29.700 0.059 0.000 1.058 122 E HN 0.234 nan 8.360 nan 0.000 0.407 123 T N 2.788 117.405 114.554 0.105 0.000 2.841 123 T HA 0.325 4.664 4.350 -0.019 0.000 0.283 123 T C -0.400 174.338 174.700 0.062 0.000 1.000 123 T CA -0.882 61.268 62.100 0.084 0.000 0.977 123 T CB 1.090 70.025 68.868 0.112 0.000 0.979 123 T HN 0.181 nan 8.240 nan 0.000 0.446 124 N N 1.497 120.229 118.700 0.052 0.000 2.400 124 N HA 0.770 5.498 4.740 -0.019 0.000 0.288 124 N C -0.960 174.586 175.510 0.060 0.000 1.024 124 N CA -0.408 52.680 53.050 0.063 0.000 0.894 124 N CB 1.695 40.226 38.487 0.074 0.000 1.173 124 N HN 0.843 nan 8.380 nan 0.000 0.487 125 A N 1.323 124.187 122.820 0.073 0.000 2.515 125 A HA 0.802 5.110 4.320 -0.019 0.000 0.296 125 A C -1.732 175.916 177.584 0.107 0.000 1.094 125 A CA -0.519 51.561 52.037 0.072 0.000 0.718 125 A CB 1.242 20.270 19.000 0.047 0.000 1.307 125 A HN 0.541 nan 8.150 nan 0.000 0.408 126 L N 1.064 122.358 121.223 0.118 0.000 2.436 126 L HA 0.832 5.161 4.340 -0.019 0.000 0.268 126 L C -1.183 175.767 176.870 0.134 0.000 0.974 126 L CA -0.052 54.889 54.840 0.169 0.000 0.826 126 L CB 2.095 44.308 42.059 0.258 0.000 1.291 126 L HN 0.993 nan 8.230 nan 0.000 0.406 127 H N 4.079 123.148 119.070 -0.001 0.000 3.026 127 H HA 0.700 5.245 4.556 -0.018 0.000 0.352 127 H C -1.958 173.294 175.328 -0.126 0.000 1.090 127 H CA -0.635 55.328 56.048 -0.143 0.000 1.268 127 H CB 1.378 31.055 29.762 -0.142 0.000 1.816 127 H HN 0.536 nan 8.280 nan 0.000 0.518 128 F N 3.277 122.585 119.950 -1.070 0.000 2.591 128 F HA 0.606 5.125 4.527 -0.013 0.000 0.309 128 F C -1.716 173.407 175.800 -1.128 0.000 1.098 128 F CA -1.280 56.082 58.000 -1.064 0.000 0.937 128 F CB 1.736 40.035 39.000 -1.169 0.000 1.250 128 F HN 0.595 nan 8.300 nan 0.000 0.447 129 M N 4.214 123.387 119.600 -0.712 0.000 2.267 129 M HA 0.629 5.098 4.480 -0.019 0.000 0.289 129 M C -2.490 173.543 176.300 -0.445 0.000 1.043 129 M CA -0.362 54.664 55.300 -0.457 0.000 0.928 129 M CB 1.596 34.069 32.600 -0.210 0.000 1.613 129 M HN 0.676 nan 8.290 nan 0.000 0.450 130 F N 4.041 123.977 119.950 -0.023 0.000 2.427 130 F HA 0.458 4.972 4.527 -0.022 0.000 0.348 130 F C 0.658 176.343 175.800 -0.192 0.000 1.125 130 F CA -0.553 57.338 58.000 -0.181 0.000 0.989 130 F CB 1.196 40.042 39.000 -0.256 0.000 1.165 130 F HN 0.633 nan 8.300 nan 0.000 0.442 131 N N 1.453 120.131 118.700 -0.037 0.000 2.332 131 N HA 0.023 4.751 4.740 -0.019 0.000 0.190 131 N C -0.233 175.242 175.510 -0.057 0.000 1.117 131 N CA 0.295 53.348 53.050 0.005 0.000 0.883 131 N CB 0.720 39.225 38.487 0.030 0.000 1.089 131 N HN 0.609 nan 8.380 nan 0.000 0.480 132 Q N -0.326 119.370 119.800 -0.174 0.000 2.359 132 Q HA 0.437 4.766 4.340 -0.019 0.000 0.274 132 Q C -1.853 173.974 176.000 -0.289 0.000 1.074 132 Q CA -0.467 55.268 55.803 -0.113 0.000 0.810 132 Q CB 1.496 30.236 28.738 0.003 0.000 1.342 132 Q HN -0.129 nan 8.270 nan 0.000 0.427 133 F N 1.582 121.603 119.950 0.119 0.000 2.467 133 F HA 0.497 5.011 4.527 -0.021 0.000 0.336 133 F C 0.241 176.073 175.800 0.053 0.000 1.123 133 F CA -0.576 57.462 58.000 0.064 0.000 0.964 133 F CB 2.053 41.063 39.000 0.018 0.000 1.136 133 F HN 0.560 nan 8.300 nan 0.000 0.447 134 S N 1.898 117.711 115.700 0.188 0.000 2.687 134 S HA 0.373 4.832 4.470 -0.019 0.000 0.283 134 S C 1.071 175.733 174.600 0.103 0.000 1.170 134 S CA -0.875 57.398 58.200 0.123 0.000 1.008 134 S CB 1.764 65.017 63.200 0.088 0.000 1.026 134 S HN 0.752 nan 8.310 nan 0.000 0.541 135 K N -0.038 120.405 120.400 0.072 0.000 2.103 135 K HA -0.136 4.173 4.320 -0.019 0.000 0.207 135 K C -0.031 176.592 176.600 0.037 0.000 1.048 135 K CA 1.779 58.096 56.287 0.049 0.000 0.930 135 K CB -0.158 32.365 32.500 0.038 0.000 0.716 135 K HN 0.731 nan 8.250 nan 0.000 0.444 136 D N 0.514 120.936 120.400 0.037 0.000 2.483 136 D HA 0.041 4.669 4.640 -0.019 0.000 0.281 136 D C -1.328 174.989 176.300 0.029 0.000 1.174 136 D CA -0.318 53.695 54.000 0.023 0.000 0.938 136 D CB 0.713 41.520 40.800 0.013 0.000 1.002 136 D HN -0.090 nan 8.370 nan 0.000 0.501 137 Q N 2.360 122.183 119.800 0.039 0.000 2.678 137 Q HA 0.166 4.495 4.340 -0.019 0.000 0.222 137 Q C 0.804 176.812 176.000 0.014 0.000 1.281 137 Q CA 0.049 55.883 55.803 0.052 0.000 0.994 137 Q CB 0.426 29.207 28.738 0.071 0.000 1.452 137 Q HN 0.258 nan 8.270 nan 0.000 0.570 138 K N 1.008 121.396 120.400 -0.021 0.000 2.280 138 K HA -0.127 4.182 4.320 -0.019 0.000 0.202 138 K C 0.367 176.849 176.600 -0.197 0.000 1.047 138 K CA 1.323 57.547 56.287 -0.105 0.000 0.942 138 K CB 0.311 32.724 32.500 -0.145 0.000 0.739 138 K HN 0.596 nan 8.250 nan 0.000 0.457 139 D N 0.200 120.537 120.400 -0.105 0.000 2.319 139 D HA 0.006 4.634 4.640 -0.019 0.000 0.230 139 D C 0.166 176.440 176.300 -0.043 0.000 1.094 139 D CA 0.232 54.138 54.000 -0.156 0.000 0.856 139 D CB -0.069 40.725 40.800 -0.011 0.000 0.915 139 D HN 0.055 nan 8.370 nan 0.000 0.517 140 L N 0.196 121.441 121.223 0.036 0.000 2.381 140 L HA 0.480 4.809 4.340 -0.019 0.000 0.268 140 L C -0.497 176.424 176.870 0.086 0.000 0.997 140 L CA -1.073 53.806 54.840 0.065 0.000 0.818 140 L CB 2.651 44.722 42.059 0.021 0.000 1.310 140 L HN -0.182 nan 8.230 nan 0.000 0.416 141 I N 4.042 124.650 120.570 0.065 0.000 2.328 141 I HA 0.307 4.466 4.170 -0.019 0.000 0.287 141 I C -0.493 175.631 176.117 0.013 0.000 1.012 141 I CA -0.366 60.955 61.300 0.035 0.000 1.195 141 I CB 1.217 39.199 38.000 -0.029 0.000 1.350 141 I HN 0.304 nan 8.210 nan 0.000 0.464 142 L N 7.197 128.421 121.223 0.001 0.000 2.276 142 L HA 0.424 4.753 4.340 -0.019 0.000 0.286 142 L C -0.160 176.695 176.870 -0.026 0.000 1.061 142 L CA -0.380 54.447 54.840 -0.021 0.000 0.807 142 L CB 0.797 42.837 42.059 -0.030 0.000 1.177 142 L HN 0.568 nan 8.230 nan 0.000 0.429 143 Q N 1.732 121.512 119.800 -0.034 0.000 2.345 143 Q HA 0.620 4.948 4.340 -0.019 0.000 0.268 143 Q C 0.541 176.509 176.000 -0.054 0.000 1.054 143 Q CA -0.159 55.618 55.803 -0.042 0.000 0.835 143 Q CB 2.514 31.225 28.738 -0.045 0.000 1.339 143 Q HN 0.817 nan 8.270 nan 0.000 0.447 144 G N 2.175 110.943 108.800 -0.053 0.000 2.556 144 G HA2 -0.315 3.634 3.960 -0.019 0.000 0.283 144 G HA3 -0.315 3.634 3.960 -0.019 0.000 0.283 144 G C -0.012 174.859 174.900 -0.048 0.000 1.177 144 G CA 0.330 45.397 45.100 -0.055 0.000 0.978 144 G HN 0.742 nan 8.290 nan 0.000 0.554 145 D N 2.048 122.418 120.400 -0.051 0.000 2.340 145 D HA 0.414 5.043 4.640 -0.019 0.000 0.220 145 D C 1.475 177.745 176.300 -0.049 0.000 1.039 145 D CA 0.912 54.885 54.000 -0.045 0.000 0.866 145 D CB -0.205 40.570 40.800 -0.041 0.000 0.913 145 D HN 0.868 nan 8.370 nan 0.000 0.523 146 A N 1.182 123.966 122.820 -0.060 0.000 2.520 146 A HA 0.393 4.702 4.320 -0.019 0.000 0.245 146 A C 0.776 178.320 177.584 -0.067 0.000 1.072 146 A CA 0.185 52.177 52.037 -0.075 0.000 0.761 146 A CB 0.022 18.968 19.000 -0.090 0.000 1.004 146 A HN 0.166 nan 8.150 nan 0.000 0.499 147 T N -0.577 113.932 114.554 -0.074 0.000 2.900 147 T HA 0.783 5.121 4.350 -0.019 0.000 0.303 147 T C -0.372 174.284 174.700 -0.073 0.000 1.142 147 T CA -0.059 62.008 62.100 -0.056 0.000 1.007 147 T CB 1.591 70.441 68.868 -0.031 0.000 1.156 147 T HN 1.283 nan 8.240 nan 0.000 0.490 148 T N -2.081 112.449 114.554 -0.041 0.000 2.916 148 T HA 0.794 5.133 4.350 -0.019 0.000 0.292 148 T C 1.031 175.757 174.700 0.044 0.000 1.055 148 T CA -0.057 62.036 62.100 -0.011 0.000 1.009 148 T CB 1.273 70.156 68.868 0.024 0.000 1.118 148 T HN 2.082 nan 8.240 nan 0.000 0.497 149 G N 0.807 109.661 108.800 0.091 0.000 2.339 149 G HA2 -0.210 3.739 3.960 -0.019 0.000 0.209 149 G HA3 -0.210 3.739 3.960 -0.019 0.000 0.209 149 G C 0.342 175.287 174.900 0.075 0.000 1.015 149 G CA -0.110 45.041 45.100 0.085 0.000 0.635 149 G HN 1.147 nan 8.290 nan 0.000 0.499 150 T N 3.014 117.603 114.554 0.059 0.000 2.800 150 T HA 0.404 4.743 4.350 -0.019 0.000 0.266 150 T C 0.516 175.260 174.700 0.074 0.000 0.939 150 T CA 0.941 63.073 62.100 0.054 0.000 1.199 150 T CB 0.124 69.015 68.868 0.038 0.000 0.899 150 T HN 0.504 nan 8.240 nan 0.000 0.555 151 D N 2.210 122.653 120.400 0.073 0.000 3.012 151 D HA -0.198 4.431 4.640 -0.019 0.000 0.222 151 D C 1.251 177.616 176.300 0.109 0.000 1.167 151 D CA 1.620 55.668 54.000 0.080 0.000 0.854 151 D CB -1.476 39.369 40.800 0.076 0.000 1.107 151 D HN 1.096 nan 8.370 nan 0.000 0.421 152 G N -0.779 108.097 108.800 0.127 0.000 2.143 152 G HA2 -0.336 3.613 3.960 -0.019 0.000 0.248 152 G HA3 -0.336 3.613 3.960 -0.019 0.000 0.248 152 G C 0.210 175.283 174.900 0.289 0.000 0.991 152 G CA 0.470 45.676 45.100 0.177 0.000 0.689 152 G HN 0.460 nan 8.290 nan 0.000 0.522 153 N N -0.773 118.070 118.700 0.238 0.000 2.518 153 N HA 0.688 5.416 4.740 -0.019 0.000 0.284 153 N C -0.512 175.030 175.510 0.052 0.000 1.230 153 N CA -0.728 52.473 53.050 0.252 0.000 0.941 153 N CB 1.520 40.099 38.487 0.153 0.000 1.219 153 N HN 0.289 nan 8.380 nan 0.000 0.560 154 L N 1.147 122.246 121.223 -0.206 0.000 2.276 154 L HA 0.339 4.668 4.340 -0.019 0.000 0.286 154 L C -0.590 176.154 176.870 -0.211 0.000 1.024 154 L CA -0.244 54.320 54.840 -0.460 0.000 0.826 154 L CB 0.449 41.876 42.059 -1.055 0.000 1.211 154 L HN 0.282 nan 8.230 nan 0.000 0.422 155 E N 6.162 126.283 120.200 -0.133 0.000 1.993 155 E HA 0.155 4.494 4.350 -0.019 0.000 0.271 155 E C 0.944 177.490 176.600 -0.090 0.000 1.008 155 E CA -0.110 56.248 56.400 -0.071 0.000 0.814 155 E CB 1.287 30.968 29.700 -0.032 0.000 1.098 155 E HN 0.773 nan 8.360 nan 0.000 0.407 156 L N 1.396 122.562 121.223 -0.096 0.000 2.083 156 L HA -0.130 4.199 4.340 -0.019 0.000 0.209 156 L C 1.362 178.191 176.870 -0.069 0.000 1.083 156 L CA 1.259 56.038 54.840 -0.101 0.000 0.752 156 L CB -0.315 41.677 42.059 -0.112 0.000 0.899 156 L HN 0.377 nan 8.230 nan 0.000 0.433 157 T N -3.302 111.225 114.554 -0.045 0.000 2.942 157 T HA 0.360 4.698 4.350 -0.019 0.000 0.289 157 T C -0.106 174.581 174.700 -0.022 0.000 1.044 157 T CA -0.936 61.144 62.100 -0.034 0.000 1.023 157 T CB 1.994 70.848 68.868 -0.023 0.000 1.123 157 T HN -0.038 nan 8.240 nan 0.000 0.512 158 R N 0.715 121.203 120.500 -0.021 0.000 2.480 158 R HA 0.411 4.739 4.340 -0.019 0.000 0.303 158 R C -1.111 175.188 176.300 -0.003 0.000 0.985 158 R CA 0.052 56.144 56.100 -0.014 0.000 1.051 158 R CB -0.293 29.997 30.300 -0.017 0.000 0.935 158 R HN 0.530 nan 8.270 nan 0.000 0.410 159 V N 4.048 123.962 119.914 0.001 0.000 2.735 159 V HA 0.244 4.353 4.120 -0.019 0.000 0.310 159 V C 0.083 176.182 176.094 0.009 0.000 1.061 159 V CA -0.730 61.576 62.300 0.010 0.000 0.913 159 V CB 2.090 33.923 31.823 0.016 0.000 1.005 159 V HN 1.025 nan 8.190 nan 0.000 0.428 160 S N 2.477 118.184 115.700 0.011 0.000 2.640 160 S HA 0.189 4.648 4.470 -0.019 0.000 0.262 160 S C 1.522 176.130 174.600 0.013 0.000 1.232 160 S CA 0.212 58.418 58.200 0.010 0.000 0.988 160 S CB 1.025 64.231 63.200 0.010 0.000 1.034 160 S HN 1.046 nan 8.310 nan 0.000 0.569 161 S N 1.414 117.121 115.700 0.012 0.000 2.368 161 S HA -0.223 4.235 4.470 -0.019 0.000 0.225 161 S C 1.356 175.966 174.600 0.016 0.000 1.030 161 S CA 1.313 59.521 58.200 0.014 0.000 0.999 161 S CB -1.371 61.836 63.200 0.011 0.000 0.844 161 S HN 0.943 nan 8.310 nan 0.000 0.459 162 N N 1.326 120.035 118.700 0.016 0.000 2.521 162 N HA 0.307 5.035 4.740 -0.019 0.000 0.188 162 N C 1.223 176.745 175.510 0.021 0.000 1.146 162 N CA 0.707 53.767 53.050 0.018 0.000 0.893 162 N CB -0.405 38.092 38.487 0.016 0.000 0.975 162 N HN 0.616 nan 8.380 nan 0.000 0.451 163 G N -0.626 108.188 108.800 0.022 0.000 2.195 163 G HA2 -0.321 3.627 3.960 -0.019 0.000 0.246 163 G HA3 -0.321 3.627 3.960 -0.019 0.000 0.246 163 G C 0.155 175.072 174.900 0.028 0.000 0.984 163 G CA 0.268 45.385 45.100 0.027 0.000 0.633 163 G HN 0.843 nan 8.290 nan 0.000 0.525 164 S N 1.736 117.451 115.700 0.025 0.000 2.564 164 S HA 0.605 5.063 4.470 -0.019 0.000 0.278 164 S C -1.725 172.891 174.600 0.025 0.000 1.333 164 S CA -0.635 57.581 58.200 0.026 0.000 1.048 164 S CB 2.003 65.217 63.200 0.023 0.000 0.900 164 S HN 0.427 nan 8.310 nan 0.000 0.505 165 P HA 0.196 nan 4.420 nan 0.000 0.275 165 P C -0.984 176.328 177.300 0.020 0.000 1.228 165 P CA -0.369 62.748 63.100 0.028 0.000 0.786 165 P CB 0.606 32.330 31.700 0.040 0.000 0.927 166 Q N 1.002 120.808 119.800 0.010 0.000 2.266 166 Q HA 0.498 4.827 4.340 -0.019 0.000 0.261 166 Q C 0.665 176.660 176.000 -0.008 0.000 0.985 166 Q CA -0.535 55.268 55.803 -0.000 0.000 0.873 166 Q CB 1.964 30.698 28.738 -0.007 0.000 1.306 166 Q HN 0.546 nan 8.270 nan 0.000 0.447 167 G N 0.081 108.870 108.800 -0.019 0.000 2.562 167 G HA2 0.292 4.241 3.960 -0.019 0.000 0.275 167 G HA3 0.292 4.241 3.960 -0.019 0.000 0.275 167 G C -0.346 174.526 174.900 -0.046 0.000 1.196 167 G CA -0.435 44.642 45.100 -0.038 0.000 0.908 167 G HN 0.641 nan 8.290 nan 0.000 0.524 168 S N -1.460 114.204 115.700 -0.061 0.000 3.524 168 S HA -0.145 4.314 4.470 -0.019 0.000 0.377 168 S C 0.237 174.810 174.600 -0.046 0.000 0.949 168 S CA 0.975 59.141 58.200 -0.058 0.000 1.264 168 S CB -1.402 61.763 63.200 -0.058 0.000 0.918 168 S HN 1.100 nan 8.310 nan 0.000 0.517 169 S N 0.173 115.847 115.700 -0.043 0.000 2.548 169 S HA 0.844 5.303 4.470 -0.019 0.000 0.286 169 S C -0.513 174.059 174.600 -0.047 0.000 1.098 169 S CA -0.342 57.834 58.200 -0.041 0.000 0.930 169 S CB 1.569 64.750 63.200 -0.031 0.000 1.070 169 S HN 0.779 nan 8.310 nan 0.000 0.480 170 V N 0.973 120.854 119.914 -0.055 0.000 3.012 170 V HA 1.007 5.116 4.120 -0.019 0.000 0.307 170 V C 0.180 176.230 176.094 -0.074 0.000 1.166 170 V CA -0.508 61.750 62.300 -0.070 0.000 0.974 170 V CB 1.295 33.068 31.823 -0.083 0.000 1.040 170 V HN 1.175 nan 8.190 nan 0.000 0.428 171 G N 2.226 110.974 108.800 -0.086 0.000 2.667 171 G HA2 0.781 4.730 3.960 -0.019 0.000 0.294 171 G HA3 0.781 4.730 3.960 -0.019 0.000 0.294 171 G C -1.628 173.215 174.900 -0.095 0.000 1.467 171 G CA -0.935 44.115 45.100 -0.084 0.000 0.852 171 G HN 0.749 nan 8.290 nan 0.000 0.521 172 R N -0.730 119.723 120.500 -0.077 0.000 2.764 172 R HA 0.834 5.162 4.340 -0.019 0.000 0.270 172 R C -1.033 175.244 176.300 -0.037 0.000 1.014 172 R CA -0.856 55.219 56.100 -0.041 0.000 0.904 172 R CB 2.567 32.873 30.300 0.010 0.000 1.236 172 R HN 0.988 nan 8.270 nan 0.000 0.466 173 A N 1.908 124.707 122.820 -0.035 0.000 2.375 173 A HA 0.677 4.986 4.320 -0.019 0.000 0.295 173 A C -1.561 176.049 177.584 0.043 0.000 1.066 173 A CA -0.544 51.480 52.037 -0.021 0.000 0.722 173 A CB 0.857 19.803 19.000 -0.091 0.000 1.206 173 A HN 0.398 nan 8.150 nan 0.000 0.435 174 L N 2.031 123.311 121.223 0.094 0.000 2.362 174 L HA 0.587 4.916 4.340 -0.019 0.000 0.271 174 L C -0.297 176.670 176.870 0.162 0.000 1.002 174 L CA -0.406 54.495 54.840 0.101 0.000 0.818 174 L CB 1.603 43.673 42.059 0.018 0.000 1.298 174 L HN 0.707 nan 8.230 nan 0.000 0.420 175 F N 1.102 121.055 119.950 0.004 0.000 2.471 175 F HA 0.076 4.600 4.527 -0.005 0.000 0.353 175 F C 1.068 176.826 175.800 -0.071 0.000 1.113 175 F CA 0.016 57.919 58.000 -0.162 0.000 1.262 175 F CB 0.522 39.210 39.000 -0.521 0.000 1.146 175 F HN 0.497 nan 8.300 nan 0.000 0.578 176 Y N 4.117 123.903 120.300 -0.858 0.000 2.114 176 Y HA -0.050 4.472 4.550 -0.046 0.000 0.282 176 Y C 1.254 176.860 175.900 -0.489 0.000 1.165 176 Y CA 1.605 59.329 58.100 -0.627 0.000 1.148 176 Y CB -0.469 37.629 38.460 -0.603 0.000 0.972 176 Y HN 0.588 nan 8.280 nan 0.000 0.504 177 A N 0.691 123.214 122.820 -0.495 0.000 2.354 177 A HA 0.402 4.711 4.320 -0.019 0.000 0.269 177 A C -2.468 175.162 177.584 0.077 0.000 1.109 177 A CA -1.451 50.532 52.037 -0.089 0.000 0.800 177 A CB -0.208 18.849 19.000 0.096 0.000 1.045 177 A HN 0.144 nan 8.150 nan 0.000 0.489 178 P HA 0.315 nan 4.420 nan 0.000 0.275 178 P C -0.882 176.666 177.300 0.414 0.000 1.228 178 P CA -0.128 63.098 63.100 0.210 0.000 0.786 178 P CB 0.918 32.713 31.700 0.159 0.000 0.927 179 V N 2.784 122.896 119.914 0.331 0.000 2.398 179 V HA 0.171 4.280 4.120 -0.019 0.000 0.286 179 V C 0.244 176.340 176.094 0.004 0.000 1.026 179 V CA -0.468 61.976 62.300 0.240 0.000 0.868 179 V CB 0.839 32.773 31.823 0.184 0.000 0.982 179 V HN 0.582 nan 8.190 nan 0.000 0.443 180 H N 3.952 122.745 119.070 -0.463 0.000 3.109 180 H HA 0.198 4.745 4.556 -0.015 0.000 0.266 180 H C 0.956 176.030 175.328 -0.424 0.000 1.334 180 H CA -0.510 54.930 56.048 -1.013 0.000 1.456 180 H CB 0.751 29.775 29.762 -1.230 0.000 1.587 180 H HN 0.671 nan 8.280 nan 0.000 0.500 181 I N 6.018 126.492 120.570 -0.159 0.000 2.676 181 I HA -0.079 4.080 4.170 -0.019 0.000 0.259 181 I C 0.024 176.224 176.117 0.139 0.000 1.194 181 I CA 0.652 61.979 61.300 0.044 0.000 1.473 181 I CB -0.002 38.075 38.000 0.127 0.000 1.096 181 I HN 0.570 nan 8.210 nan 0.000 0.443 182 W N -0.909 120.314 121.300 -0.127 0.000 2.989 182 W HA 0.555 5.207 4.660 -0.013 0.000 0.344 182 W C -1.295 175.059 176.519 -0.275 0.000 1.233 182 W CA -0.777 56.479 57.345 -0.148 0.000 1.187 182 W CB 0.627 30.088 29.460 0.000 0.000 1.443 182 W HN -0.233 nan 8.180 nan 0.000 0.573 183 E N 0.759 121.110 120.200 0.251 0.000 2.347 183 E HA 0.196 4.535 4.350 -0.019 0.000 0.285 183 E C 0.731 177.528 176.600 0.329 0.000 0.925 183 E CA 0.130 56.630 56.400 0.167 0.000 0.779 183 E CB 2.472 32.080 29.700 -0.155 0.000 1.233 183 E HN 0.473 nan 8.360 nan 0.000 0.414 184 S N 1.588 117.522 115.700 0.391 0.000 2.392 184 S HA -0.160 4.299 4.470 -0.019 0.000 0.232 184 S C 1.211 175.894 174.600 0.138 0.000 1.041 184 S CA 1.447 59.797 58.200 0.251 0.000 1.026 184 S CB -0.095 63.247 63.200 0.236 0.000 0.845 184 S HN 0.291 nan 8.310 nan 0.000 0.465 185 S N 1.554 117.324 115.700 0.117 0.000 2.618 185 S HA 0.649 5.108 4.470 -0.019 0.000 0.242 185 S C 0.276 174.909 174.600 0.055 0.000 0.972 185 S CA -0.067 58.179 58.200 0.076 0.000 1.004 185 S CB 0.072 63.315 63.200 0.071 0.000 0.778 185 S HN 0.732 nan 8.310 nan 0.000 0.459 186 A N 0.704 123.558 122.820 0.057 0.000 2.290 186 A HA 0.591 4.900 4.320 -0.019 0.000 0.310 186 A C 1.133 178.734 177.584 0.028 0.000 1.202 186 A CA -0.541 51.515 52.037 0.033 0.000 0.837 186 A CB 0.547 19.562 19.000 0.024 0.000 1.139 186 A HN 0.185 nan 8.150 nan 0.000 0.509 187 V N 2.582 122.506 119.914 0.016 0.000 2.323 187 V HA -0.042 4.067 4.120 -0.019 0.000 0.244 187 V C 0.639 176.732 176.094 -0.003 0.000 1.041 187 V CA 1.557 63.860 62.300 0.005 0.000 1.025 187 V CB -0.455 31.368 31.823 0.000 0.000 0.656 187 V HN 0.620 nan 8.190 nan 0.000 0.451 188 V N -1.331 118.582 119.914 -0.002 0.000 2.971 188 V HA 0.890 4.999 4.120 -0.019 0.000 0.309 188 V C -0.708 175.391 176.094 0.008 0.000 1.130 188 V CA -0.222 62.072 62.300 -0.010 0.000 0.964 188 V CB 1.711 33.518 31.823 -0.027 0.000 1.029 188 V HN 0.289 nan 8.190 nan 0.000 0.427 189 A N 2.439 125.272 122.820 0.023 0.000 2.517 189 A HA 0.992 5.301 4.320 -0.019 0.000 0.297 189 A C -0.573 177.060 177.584 0.082 0.000 1.050 189 A CA -0.036 52.043 52.037 0.070 0.000 0.694 189 A CB 2.054 21.134 19.000 0.132 0.000 1.277 189 A HN 1.599 nan 8.150 nan 0.000 0.400 190 S N 0.314 116.072 115.700 0.098 0.000 2.565 190 S HA 0.901 5.359 4.470 -0.019 0.000 0.269 190 S C -0.896 173.790 174.600 0.144 0.000 1.153 190 S CA -0.602 57.640 58.200 0.070 0.000 0.835 190 S CB 1.365 64.534 63.200 -0.052 0.000 1.122 190 S HN 2.005 nan 8.310 nan 0.000 0.462 191 F N -0.827 119.132 119.950 0.015 0.000 2.631 191 F HA 0.887 5.405 4.527 -0.016 0.000 0.308 191 F C -1.026 174.661 175.800 -0.189 0.000 1.097 191 F CA -0.775 57.131 58.000 -0.156 0.000 0.952 191 F CB 1.542 40.512 39.000 -0.050 0.000 1.307 191 F HN 0.922 nan 8.300 nan 0.000 0.450 192 E N 2.173 122.328 120.200 -0.075 0.000 2.275 192 E HA 0.760 5.099 4.350 -0.019 0.000 0.270 192 E C -2.008 174.492 176.600 -0.166 0.000 0.882 192 E CA -1.127 55.176 56.400 -0.163 0.000 0.758 192 E CB 2.131 31.723 29.700 -0.180 0.000 1.195 192 E HN 1.172 nan 8.360 nan 0.000 0.419 193 A N 2.941 125.673 122.820 -0.147 0.000 2.393 193 A HA 0.740 5.049 4.320 -0.019 0.000 0.306 193 A C -0.992 176.557 177.584 -0.059 0.000 1.050 193 A CA -0.515 51.494 52.037 -0.047 0.000 0.724 193 A CB 2.103 20.906 19.000 -0.329 0.000 1.248 193 A HN 0.492 nan 8.150 nan 0.000 0.424 194 T N 2.090 116.766 114.554 0.204 0.000 2.952 194 T HA 0.713 5.052 4.350 -0.019 0.000 0.305 194 T C -1.092 173.895 174.700 0.479 0.000 1.064 194 T CA -0.209 62.040 62.100 0.248 0.000 1.008 194 T CB 0.833 69.861 68.868 0.266 0.000 1.078 194 T HN 1.136 nan 8.240 nan 0.000 0.459 195 F N -0.647 119.469 119.950 0.276 0.000 2.665 195 F HA 0.766 5.283 4.527 -0.017 0.000 0.308 195 F C -0.481 175.487 175.800 0.279 0.000 1.112 195 F CA -1.134 57.059 58.000 0.322 0.000 0.972 195 F CB 0.976 40.131 39.000 0.258 0.000 1.295 195 F HN 0.530 nan 8.300 nan 0.000 0.440 196 T N 0.792 115.597 114.554 0.417 0.000 2.855 196 T HA 0.831 5.169 4.350 -0.019 0.000 0.281 196 T C -0.945 173.970 174.700 0.357 0.000 1.007 196 T CA -0.552 61.661 62.100 0.187 0.000 1.009 196 T CB 1.634 70.548 68.868 0.077 0.000 0.983 196 T HN 0.913 nan 8.240 nan 0.000 0.455 197 F N 0.909 120.992 119.950 0.223 0.000 2.640 197 F HA 0.878 5.394 4.527 -0.019 0.000 0.324 197 F C -1.649 174.276 175.800 0.209 0.000 1.077 197 F CA -2.033 56.109 58.000 0.238 0.000 0.965 197 F CB 1.434 40.609 39.000 0.291 0.000 1.351 197 F HN 0.589 nan 8.300 nan 0.000 0.487 198 L N 3.018 124.473 121.223 0.387 0.000 2.471 198 L HA 0.579 4.907 4.340 -0.019 0.000 0.263 198 L C -1.654 175.414 176.870 0.330 0.000 0.985 198 L CA -0.720 54.292 54.840 0.286 0.000 0.868 198 L CB 1.063 43.229 42.059 0.180 0.000 1.203 198 L HN 0.688 nan 8.230 nan 0.000 0.429 199 I N 4.750 125.561 120.570 0.401 0.000 2.312 199 I HA 0.397 4.556 4.170 -0.019 0.000 0.290 199 I C -0.143 176.095 176.117 0.202 0.000 1.008 199 I CA -0.425 61.060 61.300 0.308 0.000 1.226 199 I CB 1.161 39.382 38.000 0.369 0.000 1.371 199 I HN 0.535 nan 8.210 nan 0.000 0.468 200 K N 4.543 125.029 120.400 0.143 0.000 2.376 200 K HA 0.523 4.832 4.320 -0.019 0.000 0.257 200 K C -1.115 175.531 176.600 0.077 0.000 0.939 200 K CA -0.385 55.959 56.287 0.095 0.000 0.809 200 K CB 1.904 34.453 32.500 0.083 0.000 1.121 200 K HN 0.496 nan 8.250 nan 0.000 0.425 201 S N 4.744 120.478 115.700 0.056 0.000 2.707 201 S HA 0.400 4.859 4.470 -0.019 0.000 0.303 201 S C -1.845 172.772 174.600 0.029 0.000 1.132 201 S CA -1.482 56.748 58.200 0.050 0.000 1.046 201 S CB 1.267 64.499 63.200 0.054 0.000 1.004 201 S HN 0.595 nan 8.310 nan 0.000 0.483 202 P HA 0.064 nan 4.420 nan 0.000 0.222 202 P C 0.176 177.486 177.300 0.017 0.000 1.157 202 P CA 0.482 63.594 63.100 0.021 0.000 0.816 202 P CB -0.173 31.544 31.700 0.028 0.000 0.813 203 D N 0.224 120.646 120.400 0.037 0.000 2.380 203 D HA -0.010 4.618 4.640 -0.019 0.000 0.254 203 D C 1.180 177.468 176.300 -0.019 0.000 1.288 203 D CA -0.185 53.842 54.000 0.045 0.000 1.008 203 D CB 0.032 40.908 40.800 0.127 0.000 1.099 203 D HN -0.100 nan 8.370 nan 0.000 0.537 204 S N -0.857 114.817 115.700 -0.043 0.000 2.368 204 S HA -0.156 4.302 4.470 -0.019 0.000 0.226 204 S C 0.709 175.036 174.600 -0.454 0.000 1.044 204 S CA 1.119 59.183 58.200 -0.227 0.000 1.062 204 S CB -0.660 62.445 63.200 -0.159 0.000 0.931 204 S HN 0.541 nan 8.310 nan 0.000 0.440 205 H N 0.354 119.215 119.070 -0.348 0.000 2.768 205 H HA 0.389 4.934 4.556 -0.019 0.000 0.371 205 H C -2.971 172.308 175.328 -0.081 0.000 1.151 205 H CA -2.070 53.836 56.048 -0.237 0.000 1.165 205 H CB 1.786 31.362 29.762 -0.310 0.000 1.722 205 H HN 0.162 nan 8.280 nan 0.000 0.543 206 P HA 0.435 nan 4.420 nan 0.000 0.282 206 P C -1.106 176.323 177.300 0.215 0.000 1.249 206 P CA -0.375 62.812 63.100 0.144 0.000 0.806 206 P CB 1.682 33.444 31.700 0.103 0.000 0.984 207 A N 1.853 124.768 122.820 0.159 0.000 2.599 207 A HA 0.439 4.748 4.320 -0.019 0.000 0.294 207 A C -0.558 177.074 177.584 0.079 0.000 1.055 207 A CA -0.399 51.714 52.037 0.127 0.000 0.683 207 A CB 0.592 19.548 19.000 -0.072 0.000 1.278 207 A HN 0.383 nan 8.150 nan 0.000 0.412 208 D N -0.293 120.150 120.400 0.071 0.000 2.454 208 D HA 0.453 5.082 4.640 -0.019 0.000 0.214 208 D C 0.687 177.065 176.300 0.131 0.000 1.088 208 D CA 1.480 55.547 54.000 0.113 0.000 0.855 208 D CB 0.992 41.833 40.800 0.069 0.000 1.025 208 D HN 1.367 nan 8.370 nan 0.000 0.502 209 G N -0.097 108.763 108.800 0.100 0.000 2.361 209 G HA2 0.128 4.077 3.960 -0.019 0.000 0.331 209 G HA3 0.128 4.077 3.960 -0.019 0.000 0.331 209 G C -1.633 173.283 174.900 0.028 0.000 1.324 209 G CA -1.001 44.155 45.100 0.094 0.000 0.984 209 G HN 0.021 nan 8.290 nan 0.000 0.586 210 I N 0.277 120.839 120.570 -0.014 0.000 2.785 210 I HA 0.778 4.937 4.170 -0.019 0.000 0.302 210 I C 0.365 176.441 176.117 -0.069 0.000 1.069 210 I CA -0.940 60.315 61.300 -0.075 0.000 1.045 210 I CB 2.170 40.094 38.000 -0.127 0.000 1.236 210 I HN 1.162 nan 8.210 nan 0.000 0.429 211 A N 4.117 126.893 122.820 -0.073 0.000 2.549 211 A HA 0.713 5.022 4.320 -0.019 0.000 0.297 211 A C -1.682 175.907 177.584 0.008 0.000 1.061 211 A CA -0.397 51.643 52.037 0.005 0.000 0.690 211 A CB 1.550 20.559 19.000 0.016 0.000 1.287 211 A HN 0.553 nan 8.150 nan 0.000 0.402 212 F N 2.904 122.847 119.950 -0.011 0.000 2.420 212 F HA 0.786 5.303 4.527 -0.018 0.000 0.342 212 F C -0.884 174.976 175.800 0.101 0.000 1.113 212 F CA -1.394 56.567 58.000 -0.065 0.000 1.059 212 F CB 0.904 39.955 39.000 0.086 0.000 1.128 212 F HN 0.611 nan 8.300 nan 0.000 0.475 213 F N 5.196 124.542 119.950 -1.008 0.000 2.629 213 F HA 0.826 5.340 4.527 -0.022 0.000 0.316 213 F C -1.953 173.401 175.800 -0.743 0.000 1.081 213 F CA -1.758 55.830 58.000 -0.688 0.000 0.954 213 F CB 1.166 39.928 39.000 -0.397 0.000 1.337 213 F HN 0.281 nan 8.300 nan 0.000 0.474 214 I N 2.366 122.748 120.570 -0.312 0.000 2.498 214 I HA 0.672 4.830 4.170 -0.019 0.000 0.290 214 I C -0.628 175.503 176.117 0.024 0.000 1.032 214 I CA -0.545 60.607 61.300 -0.247 0.000 1.073 214 I CB 2.168 40.079 38.000 -0.149 0.000 1.251 214 I HN 0.929 nan 8.210 nan 0.000 0.426 215 S N 3.677 119.399 115.700 0.035 0.000 2.705 215 S HA 0.491 4.950 4.470 -0.019 0.000 0.280 215 S C -1.130 173.508 174.600 0.063 0.000 1.174 215 S CA -1.155 57.105 58.200 0.100 0.000 0.823 215 S CB 1.426 64.744 63.200 0.196 0.000 1.162 215 S HN 0.637 nan 8.310 nan 0.000 0.487 216 N N 0.403 119.138 118.700 0.059 0.000 2.479 216 N HA 0.162 4.890 4.740 -0.019 0.000 0.257 216 N C 1.165 176.693 175.510 0.029 0.000 1.232 216 N CA -0.443 52.636 53.050 0.049 0.000 0.920 216 N CB 0.342 38.852 38.487 0.040 0.000 1.105 216 N HN 0.689 nan 8.380 nan 0.000 0.444 217 I N 0.221 120.804 120.570 0.020 0.000 2.181 217 I HA -0.353 3.805 4.170 -0.019 0.000 0.247 217 I C 1.239 177.331 176.117 -0.042 0.000 1.081 217 I CA 1.862 63.153 61.300 -0.015 0.000 1.340 217 I CB -0.373 37.608 38.000 -0.032 0.000 1.036 217 I HN 0.632 nan 8.210 nan 0.000 0.417 218 D N -0.020 120.357 120.400 -0.038 0.000 2.336 218 D HA 0.004 4.633 4.640 -0.019 0.000 0.228 218 D C 0.766 177.043 176.300 -0.038 0.000 1.120 218 D CA -0.038 53.933 54.000 -0.048 0.000 0.839 218 D CB -0.324 40.447 40.800 -0.048 0.000 0.932 218 D HN 0.070 nan 8.370 nan 0.000 0.509 219 S N 0.236 115.923 115.700 -0.021 0.000 2.568 219 S HA 0.350 4.809 4.470 -0.019 0.000 0.282 219 S C 0.111 174.683 174.600 -0.047 0.000 1.338 219 S CA -0.184 57.999 58.200 -0.029 0.000 1.045 219 S CB 0.246 63.449 63.200 0.004 0.000 0.873 219 S HN 0.469 nan 8.310 nan 0.000 0.516 220 S N 3.508 119.159 115.700 -0.081 0.000 2.570 220 S HA 0.508 4.967 4.470 -0.019 0.000 0.270 220 S C -0.610 173.911 174.600 -0.132 0.000 1.149 220 S CA -1.078 57.069 58.200 -0.089 0.000 0.837 220 S CB 0.382 63.541 63.200 -0.069 0.000 1.124 220 S HN 0.711 nan 8.310 nan 0.000 0.465 221 I N 2.049 122.538 120.570 -0.135 0.000 2.742 221 I HA 0.143 4.302 4.170 -0.019 0.000 0.287 221 I C -2.133 173.909 176.117 -0.124 0.000 1.186 221 I CA -1.026 60.180 61.300 -0.158 0.000 1.417 221 I CB -0.455 37.466 38.000 -0.132 0.000 1.377 221 I HN 0.436 nan 8.210 nan 0.000 0.556 222 P HA 0.081 nan 4.420 nan 0.000 0.272 222 P C -0.592 176.666 177.300 -0.071 0.000 1.223 222 P CA -0.220 62.825 63.100 -0.091 0.000 0.784 222 P CB 0.521 32.169 31.700 -0.087 0.000 0.923 223 S N 1.289 116.959 115.700 -0.051 0.000 2.537 223 S HA 0.344 4.803 4.470 -0.019 0.000 0.286 223 S C 1.459 176.037 174.600 -0.038 0.000 1.299 223 S CA 0.647 58.822 58.200 -0.043 0.000 1.067 223 S CB -0.268 62.912 63.200 -0.033 0.000 0.864 223 S HN 0.927 nan 8.310 nan 0.000 0.494 224 G N 2.197 110.974 108.800 -0.039 0.000 2.166 224 G HA2 -0.331 3.618 3.960 -0.019 0.000 0.260 224 G HA3 -0.331 3.618 3.960 -0.019 0.000 0.260 224 G C 0.583 175.463 174.900 -0.033 0.000 0.986 224 G CA 0.403 45.482 45.100 -0.034 0.000 0.683 224 G HN 1.177 nan 8.290 nan 0.000 0.527 225 S N 0.182 115.855 115.700 -0.045 0.000 2.859 225 S HA 0.392 4.850 4.470 -0.019 0.000 0.245 225 S C 1.212 175.783 174.600 -0.049 0.000 1.008 225 S CA 0.858 59.032 58.200 -0.045 0.000 1.089 225 S CB -0.372 62.782 63.200 -0.076 0.000 0.798 225 S HN 1.414 nan 8.310 nan 0.000 0.477 226 T N -1.881 112.646 114.554 -0.044 0.000 2.753 226 T HA 0.633 4.972 4.350 -0.019 0.000 0.309 226 T C 1.337 176.017 174.700 -0.033 0.000 1.043 226 T CA -0.006 62.066 62.100 -0.046 0.000 0.964 226 T CB -0.155 68.683 68.868 -0.050 0.000 1.206 226 T HN 1.215 nan 8.240 nan 0.000 0.528 227 G N 1.677 110.454 108.800 -0.039 0.000 2.596 227 G HA2 -0.399 3.550 3.960 -0.019 0.000 0.295 227 G HA3 -0.399 3.550 3.960 -0.019 0.000 0.295 227 G C 0.777 175.684 174.900 0.012 0.000 1.240 227 G CA 1.050 46.131 45.100 -0.032 0.000 0.985 227 G HN 1.287 nan 8.290 nan 0.000 0.555 228 R N 0.485 121.011 120.500 0.042 0.000 2.303 228 R HA 0.178 4.506 4.340 -0.019 0.000 0.225 228 R C 2.257 178.615 176.300 0.097 0.000 1.114 228 R CA 1.864 58.019 56.100 0.091 0.000 1.007 228 R CB -0.420 29.945 30.300 0.108 0.000 0.861 228 R HN 0.466 nan 8.270 nan 0.000 0.471 229 L N 0.971 122.240 121.223 0.077 0.000 2.591 229 L HA 0.187 4.515 4.340 -0.019 0.000 0.228 229 L C 0.548 177.470 176.870 0.088 0.000 1.133 229 L CA 0.014 54.930 54.840 0.126 0.000 0.880 229 L CB -0.268 41.843 42.059 0.087 0.000 1.033 229 L HN 0.214 nan 8.230 nan 0.000 0.450 230 L N 0.304 121.544 121.223 0.028 0.000 4.111 230 L HA -0.311 4.018 4.340 -0.019 0.000 0.428 230 L C 1.194 177.969 176.870 -0.158 0.000 1.149 230 L CA 0.450 55.265 54.840 -0.042 0.000 0.981 230 L CB -2.586 39.470 42.059 -0.005 0.000 1.914 230 L HN 0.537 nan 8.230 nan 0.000 1.016 231 G N -0.973 107.730 108.800 -0.163 0.000 2.179 231 G HA2 -0.316 3.633 3.960 -0.019 0.000 0.257 231 G HA3 -0.316 3.633 3.960 -0.019 0.000 0.257 231 G C 0.584 175.240 174.900 -0.407 0.000 1.010 231 G CA 0.616 45.574 45.100 -0.236 0.000 0.736 231 G HN 0.471 nan 8.290 nan 0.000 0.513 232 L N -2.538 118.379 121.223 -0.511 0.000 2.730 232 L HA 0.473 4.801 4.340 -0.019 0.000 0.236 232 L C 0.493 176.816 176.870 -0.911 0.000 1.061 232 L CA -0.046 54.256 54.840 -0.897 0.000 0.898 232 L CB 0.278 41.551 42.059 -1.311 0.000 1.270 232 L HN 0.111 nan 8.230 nan 0.000 0.500 233 F N 0.415 120.285 119.950 -0.133 0.000 2.508 233 F HA 0.413 4.930 4.527 -0.016 0.000 0.325 233 F C -1.573 174.182 175.800 -0.075 0.000 1.090 233 F CA -2.315 55.630 58.000 -0.092 0.000 0.945 233 F CB 0.516 39.476 39.000 -0.068 0.000 1.156 233 F HN -0.289 nan 8.300 nan 0.000 0.463 234 P HA -0.017 nan 4.420 nan 0.000 0.222 234 P C -0.671 176.657 177.300 0.047 0.000 1.153 234 P CA 1.134 64.261 63.100 0.044 0.000 0.798 234 P CB 0.273 31.991 31.700 0.029 0.000 0.796 235 D N -2.217 118.225 120.400 0.070 0.000 2.677 235 D HA 0.435 5.063 4.640 -0.019 0.000 0.298 235 D C -0.371 175.939 176.300 0.017 0.000 1.250 235 D CA -0.958 53.062 54.000 0.033 0.000 0.888 235 D CB -0.015 40.792 40.800 0.012 0.000 1.397 235 D HN -0.158 nan 8.370 nan 0.000 0.461 236 A N -0.301 122.511 122.820 -0.012 0.000 2.411 236 A HA 0.238 4.546 4.320 -0.019 0.000 0.251 236 A C 0.048 177.587 177.584 -0.076 0.000 1.317 236 A CA -0.395 51.613 52.037 -0.047 0.000 0.904 236 A CB -1.425 17.559 19.000 -0.027 0.000 0.993 236 A HN 0.469 nan 8.150 nan 0.000 0.504 237 N N 0.000 118.658 118.700 -0.070 0.000 1.763 237 N HA 0.000 4.729 4.740 -0.019 0.000 0.220 237 N CA 0.000 53.008 53.050 -0.071 0.000 0.885 237 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667