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 1joj_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 D N 1.169 121.584 120.400 0.024 0.000 2.390 2 D HA 0.393 5.033 4.640 -0.000 0.000 0.236 2 D C -0.250 176.082 176.300 0.055 0.000 1.189 2 D CA 1.051 55.068 54.000 0.028 0.000 0.887 2 D CB 0.344 41.140 40.800 -0.007 0.000 1.198 2 D HN 0.424 nan 8.370 nan 0.000 0.444 3 T N 1.911 116.505 114.554 0.066 0.000 2.815 3 T HA 0.460 4.810 4.350 -0.000 0.000 0.289 3 T C -0.012 174.746 174.700 0.096 0.000 1.000 3 T CA -0.679 61.475 62.100 0.091 0.000 0.958 3 T CB 0.804 69.731 68.868 0.099 0.000 0.944 3 T HN 0.124 nan 8.240 nan 0.000 0.442 4 I N 2.899 123.542 120.570 0.122 0.000 2.740 4 I HA 0.680 4.850 4.170 -0.000 0.000 0.303 4 I C -0.545 175.674 176.117 0.170 0.000 1.044 4 I CA -1.213 60.161 61.300 0.123 0.000 1.064 4 I CB 2.097 40.106 38.000 0.015 0.000 1.249 4 I HN 0.317 nan 8.210 nan 0.000 0.433 5 V N 3.264 123.267 119.914 0.149 0.000 2.655 5 V HA 0.829 4.949 4.120 -0.000 0.000 0.301 5 V C -0.363 175.824 176.094 0.156 0.000 1.082 5 V CA -0.462 61.930 62.300 0.154 0.000 0.899 5 V CB 1.741 33.634 31.823 0.117 0.000 1.014 5 V HN 0.986 nan 8.190 nan 0.000 0.429 6 A N 3.857 126.795 122.820 0.197 0.000 2.587 6 A HA 0.932 5.252 4.320 -0.000 0.000 0.293 6 A C -1.456 176.266 177.584 0.230 0.000 1.087 6 A CA -0.646 51.513 52.037 0.204 0.000 0.692 6 A CB 2.304 21.408 19.000 0.172 0.000 1.291 6 A HN 0.719 nan 8.150 nan 0.000 0.407 7 V N 2.426 122.509 119.914 0.282 0.000 2.313 7 V HA 0.360 4.480 4.120 -0.000 0.000 0.278 7 V C -0.095 176.110 176.094 0.186 0.000 1.017 7 V CA -0.303 62.148 62.300 0.252 0.000 0.823 7 V CB 0.791 32.815 31.823 0.335 0.000 1.010 7 V HN 0.962 nan 8.190 nan 0.000 0.443 8 E N 5.160 125.425 120.200 0.108 0.000 2.231 8 E HA 0.616 4.966 4.350 -0.000 0.000 0.277 8 E C -1.191 175.362 176.600 -0.079 0.000 0.999 8 E CA -0.945 55.479 56.400 0.039 0.000 0.827 8 E CB 1.761 31.498 29.700 0.061 0.000 1.101 8 E HN 0.350 nan 8.360 nan 0.000 0.393 9 L N 3.231 124.359 121.223 -0.158 0.000 2.417 9 L HA 0.212 4.552 4.340 -0.000 0.000 0.258 9 L C -0.511 176.299 176.870 -0.100 0.000 1.088 9 L CA -0.267 54.343 54.840 -0.383 0.000 0.975 9 L CB 0.481 42.179 42.059 -0.601 0.000 1.341 9 L HN 0.622 nan 8.230 nan 0.000 0.431 10 D N 0.656 120.980 120.400 -0.126 0.000 2.339 10 D HA 0.061 4.701 4.640 -0.000 0.000 0.256 10 D C 1.276 177.610 176.300 0.057 0.000 1.214 10 D CA 0.215 54.129 54.000 -0.143 0.000 0.877 10 D CB 1.303 41.745 40.800 -0.598 0.000 1.111 10 D HN 0.576 nan 8.370 nan 0.000 0.478 11 T N 0.960 115.614 114.554 0.166 0.000 3.057 11 T HA 0.021 4.370 4.350 -0.000 0.000 0.254 11 T C 0.842 175.646 174.700 0.172 0.000 1.094 11 T CA 0.133 62.334 62.100 0.169 0.000 1.088 11 T CB 0.042 68.998 68.868 0.147 0.000 0.934 11 T HN 0.463 nan 8.240 nan 0.000 0.497 12 Y N 2.949 123.280 120.300 0.051 0.000 2.376 12 Y HA 0.436 4.986 4.550 -0.000 0.000 0.340 12 Y C -2.761 173.198 175.900 0.099 0.000 0.965 12 Y CA -3.396 54.742 58.100 0.063 0.000 1.078 12 Y CB 2.314 40.813 38.460 0.066 0.000 1.193 12 Y HN -0.061 nan 8.280 nan 0.000 0.452 13 P HA 0.109 nan 4.420 nan 0.000 0.273 13 P C -1.595 175.785 177.300 0.133 0.000 1.428 13 P CA -0.101 63.208 63.100 0.348 0.000 0.995 13 P CB 0.069 31.918 31.700 0.248 0.000 1.286 14 N N 1.746 120.422 118.700 -0.040 0.000 2.868 14 N HA 0.042 4.782 4.740 -0.000 0.000 0.252 14 N C 1.683 177.151 175.510 -0.069 0.000 1.130 14 N CA -0.157 52.804 53.050 -0.149 0.000 1.026 14 N CB 0.286 38.666 38.487 -0.178 0.000 1.335 14 N HN 0.351 nan 8.380 nan 0.000 0.516 15 T N -2.007 112.521 114.554 -0.042 0.000 2.803 15 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 15 T C 1.302 175.971 174.700 -0.051 0.000 1.052 15 T CA 1.177 63.247 62.100 -0.050 0.000 1.136 15 T CB -0.212 68.638 68.868 -0.030 0.000 0.864 15 T HN 0.401 nan 8.240 nan 0.000 0.467 16 D N 2.510 122.882 120.400 -0.047 0.000 2.411 16 D HA -0.116 4.524 4.640 -0.000 0.000 0.226 16 D C 1.395 177.664 176.300 -0.051 0.000 0.988 16 D CA 0.817 54.791 54.000 -0.044 0.000 0.938 16 D CB -0.730 40.045 40.800 -0.042 0.000 0.883 16 D HN 0.858 nan 8.370 nan 0.000 0.525 17 I N -6.605 113.929 120.570 -0.060 0.000 3.297 17 I HA 0.579 4.749 4.170 -0.000 0.000 0.321 17 I C 0.928 177.001 176.117 -0.072 0.000 1.503 17 I CA -0.281 60.980 61.300 -0.064 0.000 0.929 17 I CB 0.906 38.867 38.000 -0.065 0.000 1.531 17 I HN -0.018 nan 8.210 nan 0.000 0.599 18 G N 0.677 109.431 108.800 -0.077 0.000 2.279 18 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.223 18 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.223 18 G C -0.065 174.756 174.900 -0.133 0.000 1.015 18 G CA 0.168 45.212 45.100 -0.094 0.000 0.621 18 G HN 0.479 nan 8.290 nan 0.000 0.506 19 D N 3.492 123.819 120.400 -0.120 0.000 2.571 19 D HA 0.341 4.981 4.640 -0.000 0.000 0.231 19 D C -1.371 174.730 176.300 -0.331 0.000 1.133 19 D CA -0.206 53.678 54.000 -0.194 0.000 0.862 19 D CB 0.990 41.786 40.800 -0.007 0.000 1.179 19 D HN 0.294 nan 8.370 nan 0.000 0.474 20 P HA 0.070 nan 4.420 nan 0.000 0.274 20 P C -0.450 176.420 177.300 -0.717 0.000 1.246 20 P CA -0.472 62.178 63.100 -0.749 0.000 0.795 20 P CB 0.532 31.564 31.700 -1.113 0.000 1.006 21 S N 0.752 116.073 115.700 -0.632 0.000 3.593 21 S HA 0.215 4.685 4.470 -0.000 0.000 0.224 21 S C -0.286 174.260 174.600 -0.091 0.000 1.333 21 S CA -0.021 58.040 58.200 -0.231 0.000 1.164 21 S CB -1.722 61.470 63.200 -0.014 0.000 1.281 21 S HN 0.469 nan 8.310 nan 0.000 0.457 22 Y N -4.209 116.173 120.300 0.137 0.000 2.786 22 Y HA 0.433 4.983 4.550 -0.000 0.000 0.365 22 Y C -3.702 172.384 175.900 0.310 0.000 1.171 22 Y CA -2.900 55.295 58.100 0.158 0.000 1.214 22 Y CB -0.349 38.170 38.460 0.099 0.000 1.411 22 Y HN -0.148 nan 8.280 nan 0.000 0.485 23 P HA 0.153 nan 4.420 nan 0.000 0.265 23 P C -0.685 176.973 177.300 0.597 0.000 1.187 23 P CA 0.954 64.257 63.100 0.339 0.000 0.766 23 P CB 0.205 31.922 31.700 0.028 0.000 0.820 24 H N 1.185 120.563 119.070 0.513 0.000 2.960 24 H HA 0.560 5.116 4.556 -0.000 0.000 0.323 24 H C -1.074 174.428 175.328 0.290 0.000 1.326 24 H CA -0.996 55.327 56.048 0.458 0.000 1.124 24 H CB 0.679 30.637 29.762 0.326 0.000 1.853 24 H HN 0.143 nan 8.280 nan 0.000 0.536 25 I N 0.395 121.101 120.570 0.226 0.000 2.493 25 I HA 0.638 4.808 4.170 -0.000 0.000 0.298 25 I C 0.304 176.503 176.117 0.136 0.000 0.998 25 I CA -0.680 60.611 61.300 -0.015 0.000 1.137 25 I CB 2.094 40.021 38.000 -0.123 0.000 1.310 25 I HN 0.811 nan 8.210 nan 0.000 0.445 26 G N 5.235 114.095 108.800 0.100 0.000 2.690 26 G HA2 0.736 4.696 3.960 -0.000 0.000 0.291 26 G HA3 0.736 4.696 3.960 -0.000 0.000 0.291 26 G C -1.437 173.521 174.900 0.096 0.000 1.403 26 G CA -0.532 44.645 45.100 0.127 0.000 0.864 26 G HN 0.452 nan 8.290 nan 0.000 0.480 27 I N 1.608 122.214 120.570 0.060 0.000 2.382 27 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 27 I C -1.071 175.040 176.117 -0.009 0.000 1.002 27 I CA -0.766 60.569 61.300 0.057 0.000 1.135 27 I CB 1.849 39.885 38.000 0.061 0.000 1.288 27 I HN 0.234 nan 8.210 nan 0.000 0.448 28 D N 7.884 128.325 120.400 0.068 0.000 2.233 28 D HA 0.400 5.040 4.640 -0.000 0.000 0.240 28 D C -0.288 176.066 176.300 0.090 0.000 1.074 28 D CA -0.232 53.803 54.000 0.058 0.000 0.838 28 D CB 2.663 43.581 40.800 0.196 0.000 1.124 28 D HN 0.185 nan 8.370 nan 0.000 0.475 29 I N 2.323 122.901 120.570 0.012 0.000 2.428 29 I HA 0.091 4.261 4.170 -0.000 0.000 0.279 29 I C 0.680 176.830 176.117 0.054 0.000 1.040 29 I CA -0.502 60.835 61.300 0.062 0.000 1.171 29 I CB 0.565 38.594 38.000 0.050 0.000 1.312 29 I HN 0.441 nan 8.210 nan 0.000 0.470 30 K N 1.543 122.031 120.400 0.145 0.000 3.274 30 K HA -0.195 4.125 4.320 -0.000 0.000 0.300 30 K C 0.240 176.830 176.600 -0.017 0.000 1.230 30 K CA 0.954 57.333 56.287 0.153 0.000 0.884 30 K CB -0.958 31.597 32.500 0.092 0.000 1.242 30 K HN 0.572 nan 8.250 nan 0.000 0.467 31 S N -0.857 114.663 115.700 -0.299 0.000 2.535 31 S HA 0.305 4.775 4.470 -0.000 0.000 0.272 31 S C 0.164 174.088 174.600 -1.127 0.000 1.149 31 S CA -0.402 57.380 58.200 -0.696 0.000 0.888 31 S CB 2.227 65.230 63.200 -0.328 0.000 1.110 31 S HN 0.100 nan 8.310 nan 0.000 0.463 32 V N 4.142 123.244 119.914 -1.353 0.000 3.141 32 V HA 0.198 4.318 4.120 -0.000 0.000 0.265 32 V C 0.862 176.761 176.094 -0.326 0.000 1.126 32 V CA 1.252 63.062 62.300 -0.817 0.000 1.141 32 V CB -0.577 30.998 31.823 -0.413 0.000 0.743 32 V HN 0.685 nan 8.190 nan 0.000 0.492 33 R N 1.412 121.730 120.500 -0.303 0.000 2.608 33 R HA 0.278 4.618 4.340 -0.000 0.000 0.277 33 R C 0.485 176.692 176.300 -0.155 0.000 1.341 33 R CA -0.069 55.925 56.100 -0.176 0.000 1.199 33 R CB 0.318 30.526 30.300 -0.153 0.000 1.156 33 R HN 0.340 nan 8.270 nan 0.000 0.558 34 S N 2.747 118.382 115.700 -0.108 0.000 2.715 34 S HA -0.082 4.388 4.470 -0.000 0.000 0.318 34 S C 1.193 175.702 174.600 -0.153 0.000 1.242 34 S CA 0.149 58.291 58.200 -0.097 0.000 1.044 34 S CB 0.441 63.631 63.200 -0.018 0.000 0.760 34 S HN 0.444 nan 8.310 nan 0.000 0.501 35 K N 1.748 121.988 120.400 -0.266 0.000 2.439 35 K HA 0.120 4.440 4.320 -0.000 0.000 0.197 35 K C 0.487 176.914 176.600 -0.288 0.000 1.041 35 K CA 0.826 56.875 56.287 -0.396 0.000 0.970 35 K CB -0.058 31.866 32.500 -0.961 0.000 0.773 35 K HN 0.555 nan 8.250 nan 0.000 0.479 36 K N 0.002 120.295 120.400 -0.179 0.000 2.589 36 K HA 0.100 4.420 4.320 -0.000 0.000 0.265 36 K C -1.379 175.234 176.600 0.022 0.000 0.935 36 K CA -0.231 56.036 56.287 -0.032 0.000 0.850 36 K CB 1.515 34.045 32.500 0.049 0.000 1.372 36 K HN 0.045 nan 8.250 nan 0.000 0.420 37 T N -0.700 113.888 114.554 0.057 0.000 2.887 37 T HA 0.930 5.280 4.350 -0.000 0.000 0.292 37 T C -1.188 173.602 174.700 0.149 0.000 1.087 37 T CA -0.855 61.312 62.100 0.112 0.000 1.009 37 T CB 1.962 70.867 68.868 0.062 0.000 1.203 37 T HN 0.612 nan 8.240 nan 0.000 0.518 38 A N 1.641 124.588 122.820 0.211 0.000 2.488 38 A HA 0.689 5.009 4.320 -0.000 0.000 0.298 38 A C -0.332 177.428 177.584 0.293 0.000 1.044 38 A CA -1.127 51.030 52.037 0.200 0.000 0.693 38 A CB 1.274 20.355 19.000 0.135 0.000 1.272 38 A HN 1.185 nan 8.150 nan 0.000 0.402 39 K N 0.833 121.365 120.400 0.220 0.000 2.258 39 K HA 0.346 4.666 4.320 -0.000 0.000 0.264 39 K C -0.944 175.819 176.600 0.271 0.000 1.007 39 K CA -0.006 56.409 56.287 0.213 0.000 0.941 39 K CB 0.939 33.154 32.500 -0.474 0.000 0.966 39 K HN 0.669 nan 8.250 nan 0.000 0.480 40 W N 3.420 124.768 121.300 0.081 0.000 2.687 40 W HA 0.296 4.955 4.660 -0.000 0.000 0.328 40 W C -1.247 175.262 176.519 -0.016 0.000 1.012 40 W CA -1.111 56.244 57.345 0.018 0.000 1.262 40 W CB 0.782 30.266 29.460 0.040 0.000 1.331 40 W HN 0.626 nan 8.180 nan 0.000 0.433 41 N N 7.357 125.946 118.700 -0.186 0.000 2.971 41 N HA -0.015 4.725 4.740 -0.000 0.000 0.294 41 N C 0.550 175.700 175.510 -0.600 0.000 1.210 41 N CA -0.074 52.790 53.050 -0.310 0.000 1.157 41 N CB 0.308 38.703 38.487 -0.153 0.000 1.450 41 N HN 0.384 nan 8.380 nan 0.000 0.527 42 M N 1.527 120.523 119.600 -1.008 0.000 2.250 42 M HA -0.072 4.407 4.480 -0.000 0.000 0.337 42 M C -0.399 175.693 176.300 -0.347 0.000 1.161 42 M CA 0.977 55.615 55.300 -1.103 0.000 1.088 42 M CB 0.242 32.053 32.600 -1.314 0.000 1.639 42 M HN 0.350 nan 8.290 nan 0.000 0.447 43 Q N 3.779 123.640 119.800 0.103 0.000 2.464 43 Q HA 0.233 4.573 4.340 -0.000 0.000 0.256 43 Q C -0.851 175.249 176.000 0.167 0.000 1.020 43 Q CA -0.631 55.306 55.803 0.224 0.000 0.716 43 Q CB 0.724 29.718 28.738 0.427 0.000 1.230 43 Q HN 0.656 nan 8.270 nan 0.000 0.494 44 N N 1.141 119.870 118.700 0.048 0.000 2.359 44 N HA -0.009 4.731 4.740 -0.000 0.000 0.261 44 N C 1.062 176.589 175.510 0.028 0.000 1.267 44 N CA 2.240 55.312 53.050 0.036 0.000 0.864 44 N CB 0.382 38.864 38.487 -0.007 0.000 1.063 44 N HN 0.831 nan 8.380 nan 0.000 0.474 45 G N 2.048 110.869 108.800 0.034 0.000 2.176 45 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 45 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 45 G C -0.330 174.544 174.900 -0.042 0.000 0.979 45 G CA 0.320 45.424 45.100 0.005 0.000 0.641 45 G HN 0.629 nan 8.290 nan 0.000 0.530 46 K N 0.509 120.850 120.400 -0.098 0.000 2.123 46 K HA 0.661 4.981 4.320 -0.000 0.000 0.259 46 K C 0.196 176.553 176.600 -0.405 0.000 0.960 46 K CA -0.830 55.300 56.287 -0.261 0.000 0.872 46 K CB 2.431 34.703 32.500 -0.379 0.000 1.079 46 K HN 0.088 nan 8.250 nan 0.000 0.440 47 V N 1.869 121.557 119.914 -0.377 0.000 2.488 47 V HA 0.349 4.469 4.120 -0.000 0.000 0.277 47 V C 0.826 176.541 176.094 -0.632 0.000 1.046 47 V CA -0.049 62.019 62.300 -0.386 0.000 0.986 47 V CB 1.010 32.707 31.823 -0.211 0.000 0.989 47 V HN 0.902 nan 8.190 nan 0.000 0.475 48 G N 3.294 111.587 108.800 -0.845 0.000 2.685 48 G HA2 0.700 4.660 3.960 -0.000 0.000 0.298 48 G HA3 0.700 4.660 3.960 -0.000 0.000 0.298 48 G C -0.845 173.622 174.900 -0.723 0.000 1.277 48 G CA -0.490 44.161 45.100 -0.749 0.000 0.986 48 G HN 0.560 nan 8.290 nan 0.000 0.487 49 T N -0.131 114.279 114.554 -0.240 0.000 2.861 49 T HA 0.693 5.043 4.350 -0.000 0.000 0.287 49 T C -0.281 174.424 174.700 0.008 0.000 1.003 49 T CA -0.112 61.918 62.100 -0.117 0.000 0.977 49 T CB 1.678 70.544 68.868 -0.002 0.000 0.996 49 T HN 0.965 nan 8.240 nan 0.000 0.448 50 A N 2.469 125.154 122.820 -0.226 0.000 2.350 50 A HA 0.753 5.073 4.320 -0.000 0.000 0.324 50 A C -1.056 176.374 177.584 -0.256 0.000 1.118 50 A CA -0.607 51.235 52.037 -0.326 0.000 0.783 50 A CB 0.980 19.407 19.000 -0.955 0.000 1.236 50 A HN 0.878 nan 8.150 nan 0.000 0.457 51 H N 1.864 120.871 119.070 -0.105 0.000 2.924 51 H HA 0.458 5.014 4.556 -0.000 0.000 0.333 51 H C -1.672 173.659 175.328 0.004 0.000 0.979 51 H CA -0.220 55.807 56.048 -0.035 0.000 1.326 51 H CB 1.383 31.131 29.762 -0.023 0.000 1.600 51 H HN 0.519 nan 8.280 nan 0.000 0.520 52 I N 6.011 126.639 120.570 0.096 0.000 2.433 52 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 52 I C 0.317 176.512 176.117 0.130 0.000 1.001 52 I CA -0.489 60.898 61.300 0.145 0.000 1.119 52 I CB 1.519 39.621 38.000 0.170 0.000 1.289 52 I HN 0.382 nan 8.210 nan 0.000 0.438 53 I N 2.971 123.583 120.570 0.070 0.000 2.934 53 I HA 0.743 4.913 4.170 -0.000 0.000 0.306 53 I C -1.710 174.309 176.117 -0.164 0.000 1.110 53 I CA -1.069 60.181 61.300 -0.084 0.000 1.019 53 I CB 2.615 40.590 38.000 -0.042 0.000 1.227 53 I HN 0.601 nan 8.210 nan 0.000 0.434 54 Y N 3.510 123.474 120.300 -0.560 0.000 2.521 54 Y HA 0.508 5.058 4.550 -0.000 0.000 0.328 54 Y C -2.020 173.655 175.900 -0.375 0.000 1.151 54 Y CA -0.712 57.091 58.100 -0.496 0.000 1.054 54 Y CB 1.832 39.836 38.460 -0.759 0.000 1.338 54 Y HN 0.966 nan 8.280 nan 0.000 0.453 55 N N 0.376 118.501 118.700 -0.957 0.000 2.331 55 N HA 0.348 5.088 4.740 -0.000 0.000 0.280 55 N C -0.523 174.514 175.510 -0.788 0.000 1.155 55 N CA -0.233 52.443 53.050 -0.622 0.000 0.822 55 N CB 1.879 40.164 38.487 -0.337 0.000 1.619 55 N HN 0.456 nan 8.380 nan 0.000 0.476 56 S N 0.038 115.510 115.700 -0.379 0.000 2.481 56 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 56 S C 1.327 175.820 174.600 -0.179 0.000 0.996 56 S CA 0.728 58.801 58.200 -0.213 0.000 0.942 56 S CB -0.476 62.714 63.200 -0.016 0.000 0.768 56 S HN 0.381 nan 8.310 nan 0.000 0.520 57 V N 2.360 122.163 119.914 -0.184 0.000 2.379 57 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 57 V C 2.050 178.060 176.094 -0.141 0.000 1.044 57 V CA 1.934 64.154 62.300 -0.134 0.000 1.036 57 V CB -0.538 31.214 31.823 -0.118 0.000 0.664 57 V HN 0.479 nan 8.190 nan 0.000 0.453 58 D N -0.755 119.529 120.400 -0.194 0.000 2.355 58 D HA 0.071 4.711 4.640 -0.000 0.000 0.206 58 D C 0.770 176.967 176.300 -0.171 0.000 1.010 58 D CA 0.077 53.979 54.000 -0.164 0.000 0.875 58 D CB 0.067 40.770 40.800 -0.162 0.000 0.966 58 D HN 0.391 nan 8.370 nan 0.000 0.512 59 K N 0.790 121.028 120.400 -0.270 0.000 3.148 59 K HA -0.233 4.087 4.320 -0.000 0.000 0.267 59 K C 0.207 176.794 176.600 -0.021 0.000 0.996 59 K CA 0.338 56.531 56.287 -0.157 0.000 0.737 59 K CB -1.243 31.244 32.500 -0.022 0.000 1.308 59 K HN 0.159 nan 8.250 nan 0.000 0.470 60 R N 1.403 121.835 120.500 -0.113 0.000 2.451 60 R HA 0.332 4.672 4.340 -0.000 0.000 0.307 60 R C -1.327 175.073 176.300 0.167 0.000 0.965 60 R CA -0.880 55.240 56.100 0.034 0.000 0.865 60 R CB 0.935 31.214 30.300 -0.036 0.000 1.174 60 R HN 0.127 nan 8.270 nan 0.000 0.455 61 L N 3.383 124.800 121.223 0.324 0.000 2.264 61 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 61 L C -1.212 175.792 176.870 0.224 0.000 1.044 61 L CA 0.396 55.449 54.840 0.354 0.000 0.807 61 L CB 1.663 43.942 42.059 0.367 0.000 1.192 61 L HN 0.602 nan 8.230 nan 0.000 0.425 62 S N 3.559 119.357 115.700 0.162 0.000 2.542 62 S HA 0.958 5.428 4.470 -0.000 0.000 0.293 62 S C -0.823 173.852 174.600 0.124 0.000 1.089 62 S CA -0.476 57.797 58.200 0.123 0.000 0.961 62 S CB 1.850 65.091 63.200 0.068 0.000 1.062 62 S HN 0.896 nan 8.310 nan 0.000 0.483 63 A N 1.617 124.504 122.820 0.111 0.000 2.435 63 A HA 0.873 5.193 4.320 -0.000 0.000 0.304 63 A C -1.355 176.267 177.584 0.063 0.000 1.064 63 A CA -0.726 51.372 52.037 0.102 0.000 0.727 63 A CB 1.291 20.358 19.000 0.111 0.000 1.284 63 A HN 0.662 nan 8.150 nan 0.000 0.415 64 V N 1.493 121.446 119.914 0.066 0.000 2.577 64 V HA 0.582 4.702 4.120 -0.000 0.000 0.303 64 V C -0.719 175.395 176.094 0.034 0.000 1.042 64 V CA -0.578 61.747 62.300 0.042 0.000 0.872 64 V CB 1.527 33.372 31.823 0.037 0.000 0.998 64 V HN 0.717 nan 8.190 nan 0.000 0.423 65 V N 3.707 123.618 119.914 -0.005 0.000 2.540 65 V HA 0.883 5.003 4.120 -0.000 0.000 0.302 65 V C -0.007 176.143 176.094 0.094 0.000 1.035 65 V CA -0.185 62.121 62.300 0.010 0.000 0.873 65 V CB 1.917 33.603 31.823 -0.228 0.000 0.992 65 V HN 1.093 nan 8.190 nan 0.000 0.428 66 S N 3.962 119.769 115.700 0.180 0.000 2.671 66 S HA 0.772 5.242 4.470 -0.000 0.000 0.277 66 S C -1.549 173.299 174.600 0.414 0.000 1.165 66 S CA -0.755 57.560 58.200 0.192 0.000 0.822 66 S CB 1.925 65.202 63.200 0.128 0.000 1.150 66 S HN 0.514 nan 8.310 nan 0.000 0.479 67 Y N -0.017 120.339 120.300 0.092 0.000 2.512 67 Y HA 0.476 5.026 4.550 -0.000 0.000 0.348 67 Y C -2.569 173.345 175.900 0.023 0.000 0.990 67 Y CA -2.912 55.214 58.100 0.044 0.000 1.033 67 Y CB 2.417 40.915 38.460 0.064 0.000 1.259 67 Y HN 0.454 nan 8.280 nan 0.000 0.461 68 P HA -0.067 nan 4.420 nan 0.000 0.260 68 P C -0.792 176.551 177.300 0.071 0.000 1.172 68 P CA 1.039 64.175 63.100 0.062 0.000 0.760 68 P CB 0.036 31.741 31.700 0.009 0.000 0.773 69 N N -0.092 118.642 118.700 0.057 0.000 2.735 69 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 69 N C -0.241 175.304 175.510 0.059 0.000 1.083 69 N CA 0.346 53.424 53.050 0.046 0.000 0.703 69 N CB -1.234 37.272 38.487 0.032 0.000 1.005 69 N HN 0.540 nan 8.380 nan 0.000 0.550 70 A N -0.310 122.557 122.820 0.079 0.000 2.569 70 A HA 0.635 4.955 4.320 -0.000 0.000 0.290 70 A C -0.976 176.646 177.584 0.063 0.000 1.136 70 A CA -0.702 51.381 52.037 0.077 0.000 0.710 70 A CB 1.305 20.378 19.000 0.122 0.000 1.303 70 A HN 0.121 nan 8.150 nan 0.000 0.413 71 D N 0.635 121.060 120.400 0.043 0.000 2.360 71 D HA 0.471 5.111 4.640 -0.000 0.000 0.242 71 D C 0.586 176.916 176.300 0.049 0.000 1.184 71 D CA 0.936 54.959 54.000 0.037 0.000 0.930 71 D CB 0.803 41.617 40.800 0.023 0.000 1.161 71 D HN 0.639 nan 8.370 nan 0.000 0.447 72 S N -0.349 115.381 115.700 0.050 0.000 2.621 72 S HA 0.825 5.295 4.470 -0.000 0.000 0.302 72 S C -0.707 173.932 174.600 0.065 0.000 1.093 72 S CA -1.066 57.173 58.200 0.064 0.000 1.017 72 S CB 1.856 65.087 63.200 0.053 0.000 1.077 72 S HN 0.492 nan 8.310 nan 0.000 0.517 73 A N 1.150 124.018 122.820 0.079 0.000 2.325 73 A HA 0.825 5.145 4.320 -0.000 0.000 0.333 73 A C -0.152 177.456 177.584 0.040 0.000 1.155 73 A CA -0.691 51.391 52.037 0.075 0.000 0.814 73 A CB 0.982 20.057 19.000 0.125 0.000 1.206 73 A HN 0.822 nan 8.150 nan 0.000 0.482 74 T N 0.538 115.120 114.554 0.046 0.000 2.909 74 T HA 0.617 4.967 4.350 -0.000 0.000 0.299 74 T C -1.300 173.435 174.700 0.059 0.000 1.073 74 T CA -0.452 61.674 62.100 0.042 0.000 0.999 74 T CB 1.597 70.486 68.868 0.035 0.000 1.098 74 T HN 1.126 nan 8.240 nan 0.000 0.477 75 V N 1.728 121.683 119.914 0.068 0.000 2.932 75 V HA 0.813 4.933 4.120 -0.000 0.000 0.307 75 V C -1.452 174.709 176.094 0.112 0.000 1.147 75 V CA -0.256 62.100 62.300 0.092 0.000 0.951 75 V CB 2.394 34.275 31.823 0.097 0.000 1.031 75 V HN 0.983 nan 8.190 nan 0.000 0.426 76 S N 4.805 120.584 115.700 0.132 0.000 2.546 76 S HA 0.781 5.251 4.470 -0.000 0.000 0.274 76 S C -1.962 172.780 174.600 0.238 0.000 1.121 76 S CA -0.473 57.821 58.200 0.157 0.000 0.887 76 S CB 1.879 65.138 63.200 0.099 0.000 1.094 76 S HN 0.868 nan 8.310 nan 0.000 0.474 77 Y N 1.329 121.680 120.300 0.086 0.000 2.441 77 Y HA 0.332 4.882 4.550 -0.000 0.000 0.334 77 Y C -1.605 174.352 175.900 0.094 0.000 1.061 77 Y CA -0.848 57.301 58.100 0.082 0.000 1.032 77 Y CB 1.270 39.783 38.460 0.088 0.000 1.266 77 Y HN 0.594 nan 8.280 nan 0.000 0.441 78 D N 5.196 125.332 120.400 -0.441 0.000 2.317 78 D HA 0.389 5.029 4.640 -0.000 0.000 0.252 78 D C -1.042 175.041 176.300 -0.360 0.000 1.174 78 D CA 0.401 54.225 54.000 -0.293 0.000 0.866 78 D CB 1.970 42.619 40.800 -0.251 0.000 1.127 78 D HN 0.358 nan 8.370 nan 0.000 0.467 79 V N 2.294 122.193 119.914 -0.025 0.000 2.891 79 V HA 0.151 4.271 4.120 -0.000 0.000 0.304 79 V C -1.686 174.503 176.094 0.160 0.000 1.171 79 V CA -0.847 61.493 62.300 0.068 0.000 0.943 79 V CB 2.624 34.575 31.823 0.214 0.000 1.037 79 V HN 0.344 nan 8.190 nan 0.000 0.427 80 D N 5.267 125.718 120.400 0.085 0.000 2.456 80 D HA 0.324 4.964 4.640 -0.000 0.000 0.219 80 D C 1.250 177.562 176.300 0.021 0.000 1.126 80 D CA -0.144 53.901 54.000 0.074 0.000 0.890 80 D CB 1.244 42.038 40.800 -0.011 0.000 1.025 80 D HN 0.605 nan 8.370 nan 0.000 0.511 81 L N 2.453 123.703 121.223 0.045 0.000 2.187 81 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 81 L C 1.324 178.082 176.870 -0.187 0.000 1.100 81 L CA 0.955 55.770 54.840 -0.043 0.000 0.765 81 L CB -0.180 41.832 42.059 -0.077 0.000 0.904 81 L HN 0.294 nan 8.230 nan 0.000 0.437 82 D N 0.104 120.248 120.400 -0.426 0.000 2.182 82 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 82 D C 1.456 177.385 176.300 -0.619 0.000 0.986 82 D CA 1.017 54.370 54.000 -1.078 0.000 0.847 82 D CB -0.219 39.998 40.800 -0.971 0.000 0.942 82 D HN 0.318 nan 8.370 nan 0.000 0.467 83 N N -0.187 118.344 118.700 -0.282 0.000 2.314 83 N HA 0.049 4.789 4.740 -0.000 0.000 0.200 83 N C 0.617 176.107 175.510 -0.033 0.000 1.135 83 N CA 0.136 53.107 53.050 -0.131 0.000 0.835 83 N CB 1.487 39.925 38.487 -0.082 0.000 0.989 83 N HN 0.146 nan 8.380 nan 0.000 0.478 84 V N -0.552 119.356 119.914 -0.010 0.000 3.229 84 V HA 0.256 4.376 4.120 -0.000 0.000 0.239 84 V C 0.564 176.728 176.094 0.117 0.000 1.390 84 V CA 0.329 62.665 62.300 0.060 0.000 1.231 84 V CB 0.810 32.673 31.823 0.067 0.000 1.025 84 V HN 0.010 nan 8.190 nan 0.000 0.461 85 L N 2.180 123.506 121.223 0.170 0.000 2.322 85 L HA 0.536 4.876 4.340 -0.000 0.000 0.269 85 L C -2.390 174.756 176.870 0.461 0.000 1.012 85 L CA -1.865 53.136 54.840 0.268 0.000 0.815 85 L CB 1.778 43.996 42.059 0.265 0.000 1.295 85 L HN 0.060 nan 8.230 nan 0.000 0.438 86 P HA 0.048 nan 4.420 nan 0.000 0.274 86 P C -0.274 177.160 177.300 0.224 0.000 1.246 86 P CA -0.409 62.884 63.100 0.321 0.000 0.795 86 P CB 0.629 32.450 31.700 0.202 0.000 1.006 87 E N -0.049 120.048 120.200 -0.171 0.000 2.347 87 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 87 E C -0.505 175.794 176.600 -0.502 0.000 1.008 87 E CA 0.470 56.299 56.400 -0.953 0.000 0.852 87 E CB -0.155 28.672 29.700 -1.456 0.000 0.783 87 E HN 0.370 nan 8.360 nan 0.000 0.505 88 W N 1.024 122.244 121.300 -0.133 0.000 2.587 88 W HA 0.452 5.112 4.660 -0.000 0.000 0.324 88 W C -0.345 176.165 176.519 -0.015 0.000 1.040 88 W CA -0.716 56.585 57.345 -0.072 0.000 1.222 88 W CB 1.879 31.260 29.460 -0.131 0.000 1.381 88 W HN -0.071 nan 8.180 nan 0.000 0.483 89 V N 0.112 120.148 119.914 0.204 0.000 3.112 89 V HA 0.690 4.809 4.120 -0.000 0.000 0.310 89 V C -0.920 175.231 176.094 0.096 0.000 1.364 89 V CA -1.756 60.615 62.300 0.119 0.000 1.058 89 V CB 2.182 34.035 31.823 0.049 0.000 1.079 89 V HN 0.531 nan 8.190 nan 0.000 0.463 90 R N -0.117 120.389 120.500 0.010 0.000 2.750 90 R HA 0.849 5.189 4.340 -0.000 0.000 0.281 90 R C -1.353 174.818 176.300 -0.215 0.000 0.972 90 R CA -0.536 55.547 56.100 -0.030 0.000 0.912 90 R CB 2.352 32.649 30.300 -0.004 0.000 1.187 90 R HN 1.020 nan 8.270 nan 0.000 0.464 91 V N -1.026 118.739 119.914 -0.248 0.000 2.715 91 V HA 1.015 5.135 4.120 -0.000 0.000 0.310 91 V C -0.015 175.848 176.094 -0.385 0.000 1.054 91 V CA -0.473 61.530 62.300 -0.495 0.000 0.928 91 V CB 1.665 33.156 31.823 -0.553 0.000 1.007 91 V HN 0.926 nan 8.190 nan 0.000 0.437 92 G N 2.158 110.413 108.800 -0.909 0.000 2.606 92 G HA2 0.634 4.593 3.960 -0.000 0.000 0.300 92 G HA3 0.634 4.593 3.960 -0.000 0.000 0.300 92 G C -1.963 172.517 174.900 -0.700 0.000 1.360 92 G CA -1.017 43.706 45.100 -0.628 0.000 0.783 92 G HN 0.851 nan 8.290 nan 0.000 0.484 93 L N 0.771 121.760 121.223 -0.389 0.000 2.362 93 L HA 0.741 5.081 4.340 -0.000 0.000 0.275 93 L C 0.018 176.867 176.870 -0.035 0.000 0.998 93 L CA -0.833 53.807 54.840 -0.333 0.000 0.820 93 L CB 2.084 43.694 42.059 -0.748 0.000 1.270 93 L HN 0.546 nan 8.230 nan 0.000 0.415 94 S N 1.908 117.576 115.700 -0.054 0.000 2.542 94 S HA 0.950 5.420 4.470 -0.000 0.000 0.293 94 S C -1.061 173.441 174.600 -0.163 0.000 1.089 94 S CA -0.244 57.849 58.200 -0.178 0.000 0.961 94 S CB 1.949 64.887 63.200 -0.436 0.000 1.062 94 S HN 0.777 nan 8.310 nan 0.000 0.483 95 A N 1.917 124.649 122.820 -0.147 0.000 2.606 95 A HA 0.891 5.211 4.320 -0.000 0.000 0.293 95 A C -0.663 176.874 177.584 -0.078 0.000 1.082 95 A CA -0.337 51.644 52.037 -0.094 0.000 0.685 95 A CB 1.336 20.295 19.000 -0.069 0.000 1.284 95 A HN 1.733 nan 8.150 nan 0.000 0.408 96 S N -0.487 115.189 115.700 -0.039 0.000 2.588 96 S HA 0.914 5.384 4.470 -0.000 0.000 0.269 96 S C -0.450 174.160 174.600 0.017 0.000 1.157 96 S CA 0.161 58.346 58.200 -0.025 0.000 0.824 96 S CB 1.417 64.593 63.200 -0.039 0.000 1.126 96 S HN 2.229 nan 8.310 nan 0.000 0.464 97 T N -2.042 112.526 114.554 0.022 0.000 2.838 97 T HA 0.931 5.281 4.350 -0.000 0.000 0.292 97 T C 0.441 175.168 174.700 0.045 0.000 1.113 97 T CA -0.202 61.932 62.100 0.056 0.000 1.008 97 T CB 1.199 70.098 68.868 0.052 0.000 1.259 97 T HN 1.422 nan 8.240 nan 0.000 0.520 98 G N -0.319 108.521 108.800 0.067 0.000 3.193 98 G HA2 0.423 4.383 3.960 -0.000 0.000 0.186 98 G HA3 0.423 4.383 3.960 -0.000 0.000 0.186 98 G C 0.471 175.370 174.900 -0.001 0.000 1.536 98 G CA 0.151 45.270 45.100 0.033 0.000 0.943 98 G HN 0.807 nan 8.290 nan 0.000 0.781 99 L N -0.249 120.953 121.223 -0.036 0.000 2.049 99 L HA 0.445 4.785 4.340 -0.000 0.000 0.203 99 L C 0.650 177.373 176.870 -0.245 0.000 1.074 99 L CA 0.700 55.421 54.840 -0.198 0.000 0.749 99 L CB -0.651 41.198 42.059 -0.350 0.000 0.907 99 L HN 0.294 nan 8.230 nan 0.000 0.439 100 Y N 1.397 121.758 120.300 0.102 0.000 2.316 100 Y HA 0.442 4.992 4.550 -0.000 0.000 0.324 100 Y C 0.538 176.488 175.900 0.084 0.000 1.267 100 Y CA -0.639 57.516 58.100 0.093 0.000 1.311 100 Y CB 0.536 39.068 38.460 0.120 0.000 1.267 100 Y HN 0.119 nan 8.280 nan 0.000 0.516 101 K N 0.563 121.098 120.400 0.226 0.000 2.399 101 K HA 0.775 5.095 4.320 -0.000 0.000 0.260 101 K C -1.639 175.037 176.600 0.126 0.000 1.049 101 K CA -0.959 55.412 56.287 0.141 0.000 0.890 101 K CB 3.023 35.575 32.500 0.087 0.000 1.430 101 K HN 0.834 nan 8.250 nan 0.000 0.459 102 E N -0.691 119.567 120.200 0.097 0.000 2.389 102 E HA 0.149 4.499 4.350 -0.000 0.000 0.281 102 E C -1.318 175.329 176.600 0.079 0.000 1.072 102 E CA -1.010 55.444 56.400 0.090 0.000 0.845 102 E CB 0.947 30.710 29.700 0.104 0.000 1.239 102 E HN 0.699 nan 8.360 nan 0.000 0.434 103 T N -0.281 114.321 114.554 0.080 0.000 2.910 103 T HA 0.392 4.742 4.350 -0.000 0.000 0.293 103 T C -0.175 174.583 174.700 0.097 0.000 1.015 103 T CA -0.621 61.523 62.100 0.073 0.000 1.094 103 T CB 0.214 69.124 68.868 0.071 0.000 0.968 103 T HN 0.541 nan 8.240 nan 0.000 0.521 104 N N 1.465 120.212 118.700 0.078 0.000 2.844 104 N HA 0.256 4.996 4.740 -0.000 0.000 0.268 104 N C -1.085 174.473 175.510 0.081 0.000 1.574 104 N CA -0.579 52.525 53.050 0.090 0.000 0.838 104 N CB 1.088 39.600 38.487 0.042 0.000 1.177 104 N HN 0.577 nan 8.380 nan 0.000 0.495 105 T N 1.548 116.180 114.554 0.129 0.000 2.806 105 T HA 0.331 4.681 4.350 -0.000 0.000 0.290 105 T C 0.155 174.966 174.700 0.186 0.000 0.966 105 T CA -0.186 61.984 62.100 0.117 0.000 1.060 105 T CB 1.112 70.047 68.868 0.113 0.000 0.927 105 T HN 0.131 nan 8.240 nan 0.000 0.485 106 I N 4.646 125.294 120.570 0.131 0.000 2.330 106 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 106 I C 0.410 176.724 176.117 0.328 0.000 1.001 106 I CA -0.610 60.829 61.300 0.233 0.000 1.193 106 I CB 1.319 39.368 38.000 0.082 0.000 1.345 106 I HN 0.544 nan 8.210 nan 0.000 0.461 107 L N 4.517 125.955 121.223 0.358 0.000 2.416 107 L HA 0.117 4.457 4.340 -0.000 0.000 0.216 107 L C 0.831 177.941 176.870 0.399 0.000 1.098 107 L CA 0.640 55.681 54.840 0.335 0.000 0.840 107 L CB -0.275 41.903 42.059 0.198 0.000 0.981 107 L HN 0.781 nan 8.230 nan 0.000 0.462 108 S N -2.673 113.314 115.700 0.477 0.000 2.552 108 S HA 0.535 5.005 4.470 -0.000 0.000 0.272 108 S C -2.089 172.916 174.600 0.674 0.000 1.150 108 S CA -0.782 57.686 58.200 0.447 0.000 0.849 108 S CB 1.455 64.815 63.200 0.266 0.000 1.113 108 S HN 0.100 nan 8.310 nan 0.000 0.458 109 W N 2.637 124.203 121.300 0.443 0.000 3.615 109 W HA 0.683 5.342 4.660 -0.000 0.000 0.319 109 W C -1.455 175.304 176.519 0.399 0.000 1.172 109 W CA -0.074 57.581 57.345 0.516 0.000 1.240 109 W CB 1.525 31.404 29.460 0.699 0.000 1.313 109 W HN 1.355 nan 8.180 nan 0.000 0.487 110 S N 4.929 120.746 115.700 0.194 0.000 2.549 110 S HA 0.871 5.341 4.470 -0.000 0.000 0.280 110 S C -1.757 172.591 174.600 -0.420 0.000 1.109 110 S CA -0.607 57.427 58.200 -0.276 0.000 0.905 110 S CB 2.508 65.636 63.200 -0.120 0.000 1.081 110 S HN 0.637 nan 8.310 nan 0.000 0.477 111 F N 0.853 120.079 119.950 -1.206 0.000 2.601 111 F HA 0.740 5.267 4.527 -0.000 0.000 0.309 111 F C -1.122 174.284 175.800 -0.656 0.000 1.089 111 F CA -0.024 57.397 58.000 -0.966 0.000 0.940 111 F CB 2.356 40.489 39.000 -1.446 0.000 1.273 111 F HN 0.768 nan 8.300 nan 0.000 0.450 112 T N 3.120 117.085 114.554 -0.981 0.000 2.991 112 T HA 0.481 4.831 4.350 -0.000 0.000 0.303 112 T C -1.485 172.765 174.700 -0.751 0.000 1.015 112 T CA -0.758 60.996 62.100 -0.577 0.000 1.007 112 T CB 1.488 70.206 68.868 -0.251 0.000 1.034 112 T HN 0.573 nan 8.240 nan 0.000 0.446 113 S N 2.812 118.255 115.700 -0.428 0.000 2.561 113 S HA 0.652 5.122 4.470 -0.000 0.000 0.303 113 S C -1.233 173.337 174.600 -0.050 0.000 1.110 113 S CA -0.783 57.309 58.200 -0.181 0.000 1.034 113 S CB 0.495 63.711 63.200 0.026 0.000 1.010 113 S HN 0.570 nan 8.310 nan 0.000 0.482 114 K N 3.087 123.475 120.400 -0.020 0.000 2.378 114 K HA 0.608 4.928 4.320 -0.000 0.000 0.252 114 K C -1.702 174.896 176.600 -0.004 0.000 0.931 114 K CA -0.797 55.480 56.287 -0.016 0.000 0.794 114 K CB 2.132 34.611 32.500 -0.036 0.000 1.181 114 K HN 0.492 nan 8.250 nan 0.000 0.425 115 L N 2.740 123.951 121.223 -0.019 0.000 2.446 115 L HA 0.326 4.666 4.340 -0.000 0.000 0.268 115 L C -1.188 175.660 176.870 -0.036 0.000 0.975 115 L CA -0.303 54.511 54.840 -0.042 0.000 0.848 115 L CB 1.360 43.354 42.059 -0.108 0.000 1.225 115 L HN 0.471 nan 8.230 nan 0.000 0.410 116 K N 3.526 123.903 120.400 -0.039 0.000 2.389 116 K HA 0.536 4.856 4.320 -0.000 0.000 0.261 116 K C -0.446 176.127 176.600 -0.045 0.000 1.014 116 K CA -0.310 55.950 56.287 -0.046 0.000 0.920 116 K CB 1.058 33.513 32.500 -0.075 0.000 1.149 116 K HN 0.666 nan 8.250 nan 0.000 0.444 117 S N 2.134 117.816 115.700 -0.030 0.000 2.549 117 S HA 0.126 4.596 4.470 -0.000 0.000 0.260 117 S C 0.184 174.773 174.600 -0.019 0.000 1.217 117 S CA -0.564 57.626 58.200 -0.017 0.000 1.001 117 S CB 0.238 63.439 63.200 0.001 0.000 1.059 117 S HN 0.683 nan 8.310 nan 0.000 0.537 118 N N 1.147 119.845 118.700 -0.003 0.000 3.188 118 N HA 0.328 5.068 4.740 -0.000 0.000 0.279 118 N C -1.419 174.093 175.510 0.003 0.000 1.213 118 N CA -0.067 52.981 53.050 -0.003 0.000 1.138 118 N CB 0.351 38.841 38.487 0.006 0.000 1.417 118 N HN 0.136 nan 8.380 nan 0.000 0.526 119 S N -0.325 115.373 115.700 -0.003 0.000 2.556 119 S HA 0.112 4.582 4.470 -0.000 0.000 0.280 119 S C -0.475 174.129 174.600 0.007 0.000 1.141 119 S CA -0.810 57.396 58.200 0.009 0.000 0.883 119 S CB 1.521 64.732 63.200 0.019 0.000 1.103 119 S HN 0.231 nan 8.310 nan 0.000 0.453 120 T N 3.997 118.564 114.554 0.023 0.000 2.609 120 T HA -0.028 4.321 4.350 -0.000 0.000 0.257 120 T C 0.778 175.540 174.700 0.103 0.000 1.032 120 T CA 0.911 63.041 62.100 0.050 0.000 1.244 120 T CB -0.610 68.294 68.868 0.061 0.000 1.003 120 T HN 0.740 nan 8.240 nan 0.000 0.507 121 H N 0.767 119.836 119.070 -0.002 0.000 2.845 121 H HA -0.140 4.416 4.556 -0.000 0.000 0.296 121 H C 0.222 175.549 175.328 -0.001 0.000 1.116 121 H CA 0.825 56.870 56.048 -0.004 0.000 1.162 121 H CB -0.566 29.192 29.762 -0.007 0.000 1.338 121 H HN 0.687 nan 8.280 nan 0.000 0.370 122 E N 1.470 121.707 120.200 0.063 0.000 2.159 122 E HA 0.115 4.465 4.350 -0.000 0.000 0.272 122 E C 0.350 176.971 176.600 0.035 0.000 1.138 122 E CA 0.266 56.697 56.400 0.052 0.000 0.915 122 E CB 0.488 30.209 29.700 0.035 0.000 1.028 122 E HN 0.210 nan 8.360 nan 0.000 0.423 123 T N 3.189 117.774 114.554 0.052 0.000 2.792 123 T HA 0.344 4.694 4.350 -0.000 0.000 0.280 123 T C -0.072 174.648 174.700 0.034 0.000 0.990 123 T CA -0.917 61.204 62.100 0.035 0.000 0.960 123 T CB 0.827 69.724 68.868 0.049 0.000 0.939 123 T HN 0.148 nan 8.240 nan 0.000 0.439 124 N N 1.698 120.413 118.700 0.025 0.000 2.421 124 N HA 0.744 5.484 4.740 -0.000 0.000 0.285 124 N C -0.874 174.655 175.510 0.033 0.000 1.027 124 N CA -0.399 52.675 53.050 0.040 0.000 0.918 124 N CB 1.560 40.078 38.487 0.051 0.000 1.152 124 N HN 0.881 nan 8.380 nan 0.000 0.485 125 A N 1.336 124.183 122.820 0.045 0.000 2.539 125 A HA 0.768 5.088 4.320 -0.000 0.000 0.296 125 A C -1.793 175.832 177.584 0.068 0.000 1.073 125 A CA -0.527 51.532 52.037 0.037 0.000 0.700 125 A CB 1.194 20.199 19.000 0.009 0.000 1.296 125 A HN 0.532 nan 8.150 nan 0.000 0.405 126 L N 1.310 122.575 121.223 0.069 0.000 2.436 126 L HA 0.823 5.163 4.340 -0.000 0.000 0.268 126 L C -1.210 175.694 176.870 0.058 0.000 0.974 126 L CA -0.080 54.827 54.840 0.111 0.000 0.826 126 L CB 1.991 44.168 42.059 0.198 0.000 1.291 126 L HN 0.945 nan 8.230 nan 0.000 0.406 127 H N 4.428 123.452 119.070 -0.077 0.000 2.966 127 H HA 0.668 5.223 4.556 -0.000 0.000 0.347 127 H C -1.875 173.328 175.328 -0.208 0.000 1.048 127 H CA -0.640 55.273 56.048 -0.227 0.000 1.295 127 H CB 1.186 30.830 29.762 -0.196 0.000 1.744 127 H HN 0.505 nan 8.280 nan 0.000 0.513 128 F N 3.313 122.663 119.950 -1.000 0.000 2.576 128 F HA 0.663 5.190 4.527 -0.000 0.000 0.313 128 F C -1.560 173.542 175.800 -1.163 0.000 1.078 128 F CA -1.420 55.941 58.000 -1.066 0.000 0.921 128 F CB 1.837 40.106 39.000 -1.217 0.000 1.232 128 F HN 0.536 nan 8.300 nan 0.000 0.459 129 M N 4.168 123.341 119.600 -0.712 0.000 2.183 129 M HA 0.489 4.969 4.480 -0.000 0.000 0.277 129 M C -2.441 173.601 176.300 -0.431 0.000 0.995 129 M CA -0.373 54.634 55.300 -0.487 0.000 0.969 129 M CB 1.445 33.883 32.600 -0.271 0.000 1.659 129 M HN 0.696 nan 8.290 nan 0.000 0.462 130 F N 4.022 123.951 119.950 -0.034 0.000 2.332 130 F HA 0.390 4.917 4.527 -0.000 0.000 0.368 130 F C 1.051 176.714 175.800 -0.229 0.000 1.110 130 F CA -0.498 57.371 58.000 -0.217 0.000 1.087 130 F CB 0.567 39.331 39.000 -0.392 0.000 1.235 130 F HN 0.592 nan 8.300 nan 0.000 0.470 131 N N 1.953 120.639 118.700 -0.024 0.000 2.236 131 N HA -0.003 4.737 4.740 -0.000 0.000 0.196 131 N C -0.410 175.072 175.510 -0.046 0.000 1.114 131 N CA 0.369 53.418 53.050 -0.002 0.000 0.859 131 N CB 0.655 39.154 38.487 0.020 0.000 0.982 131 N HN 0.700 nan 8.380 nan 0.000 0.493 132 Q N -0.120 119.580 119.800 -0.167 0.000 2.364 132 Q HA 0.193 4.533 4.340 -0.000 0.000 0.257 132 Q C -1.916 173.946 176.000 -0.230 0.000 0.956 132 Q CA -0.446 55.289 55.803 -0.114 0.000 0.924 132 Q CB 0.673 29.412 28.738 0.000 0.000 1.413 132 Q HN -0.153 nan 8.270 nan 0.000 0.418 133 F N 1.991 121.999 119.950 0.097 0.000 2.415 133 F HA 0.457 4.984 4.527 -0.000 0.000 0.348 133 F C 0.759 176.575 175.800 0.028 0.000 1.119 133 F CA -0.298 57.721 58.000 0.031 0.000 1.069 133 F CB 1.892 40.883 39.000 -0.015 0.000 1.124 133 F HN 0.549 nan 8.300 nan 0.000 0.472 134 S N 2.597 118.404 115.700 0.179 0.000 2.652 134 S HA 0.256 4.726 4.470 -0.000 0.000 0.270 134 S C 1.234 175.890 174.600 0.094 0.000 1.243 134 S CA -0.844 57.425 58.200 0.115 0.000 0.999 134 S CB 1.523 64.775 63.200 0.087 0.000 0.973 134 S HN 0.817 nan 8.310 nan 0.000 0.544 135 K N 0.351 120.789 120.400 0.063 0.000 2.063 135 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 135 K C -0.082 176.532 176.600 0.024 0.000 1.048 135 K CA 1.930 58.239 56.287 0.038 0.000 0.928 135 K CB -0.382 32.135 32.500 0.029 0.000 0.713 135 K HN 0.759 nan 8.250 nan 0.000 0.442 136 D N 1.153 121.571 120.400 0.029 0.000 2.493 136 D HA 0.049 4.689 4.640 -0.000 0.000 0.235 136 D C -1.273 175.045 176.300 0.030 0.000 1.117 136 D CA -0.352 53.658 54.000 0.018 0.000 0.930 136 D CB 0.917 41.728 40.800 0.017 0.000 1.010 136 D HN 0.039 nan 8.370 nan 0.000 0.514 137 Q N 2.819 122.631 119.800 0.021 0.000 2.673 137 Q HA 0.187 4.527 4.340 -0.000 0.000 0.224 137 Q C 0.586 176.589 176.000 0.005 0.000 1.226 137 Q CA -0.174 55.649 55.803 0.032 0.000 1.019 137 Q CB 0.531 29.283 28.738 0.024 0.000 1.312 137 Q HN 0.312 nan 8.270 nan 0.000 0.566 138 K N 0.972 121.389 120.400 0.028 0.000 2.442 138 K HA -0.103 4.217 4.320 -0.000 0.000 0.198 138 K C 0.139 176.767 176.600 0.047 0.000 1.042 138 K CA 1.174 57.471 56.287 0.018 0.000 0.958 138 K CB 0.377 32.908 32.500 0.052 0.000 0.766 138 K HN 0.581 nan 8.250 nan 0.000 0.474 139 D N 0.122 120.573 120.400 0.086 0.000 2.342 139 D HA 0.030 4.670 4.640 -0.000 0.000 0.221 139 D C 0.230 176.521 176.300 -0.015 0.000 1.101 139 D CA 0.041 54.100 54.000 0.097 0.000 0.837 139 D CB 0.050 40.963 40.800 0.189 0.000 0.938 139 D HN 0.046 nan 8.370 nan 0.000 0.508 140 L N 0.458 121.640 121.223 -0.069 0.000 2.362 140 L HA 0.483 4.823 4.340 -0.000 0.000 0.271 140 L C -0.408 176.346 176.870 -0.194 0.000 1.002 140 L CA -1.036 53.752 54.840 -0.087 0.000 0.818 140 L CB 2.728 44.744 42.059 -0.072 0.000 1.298 140 L HN -0.200 nan 8.230 nan 0.000 0.420 141 I N 4.284 124.752 120.570 -0.169 0.000 2.330 141 I HA 0.292 4.462 4.170 -0.000 0.000 0.286 141 I C -0.445 175.601 176.117 -0.118 0.000 1.025 141 I CA -0.350 60.830 61.300 -0.200 0.000 1.197 141 I CB 1.073 38.960 38.000 -0.188 0.000 1.358 141 I HN 0.313 nan 8.210 nan 0.000 0.467 142 L N 7.161 128.308 121.223 -0.126 0.000 2.276 142 L HA 0.418 4.758 4.340 -0.000 0.000 0.286 142 L C -0.118 176.695 176.870 -0.095 0.000 1.061 142 L CA -0.377 54.399 54.840 -0.107 0.000 0.807 142 L CB 0.815 42.807 42.059 -0.112 0.000 1.177 142 L HN 0.565 nan 8.230 nan 0.000 0.429 143 Q N 1.665 121.415 119.800 -0.085 0.000 2.387 143 Q HA 0.647 4.987 4.340 -0.000 0.000 0.273 143 Q C 0.457 176.407 176.000 -0.084 0.000 1.089 143 Q CA -0.322 55.433 55.803 -0.080 0.000 0.824 143 Q CB 2.460 31.155 28.738 -0.073 0.000 1.367 143 Q HN 0.807 nan 8.270 nan 0.000 0.443 144 G N 1.814 110.567 108.800 -0.078 0.000 2.566 144 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.280 144 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.280 144 G C -0.132 174.726 174.900 -0.070 0.000 1.225 144 G CA 0.210 45.265 45.100 -0.074 0.000 0.966 144 G HN 0.772 nan 8.290 nan 0.000 0.560 145 D N 1.831 122.191 120.400 -0.067 0.000 2.352 145 D HA 0.370 5.010 4.640 -0.000 0.000 0.232 145 D C 1.500 177.758 176.300 -0.070 0.000 1.055 145 D CA 0.982 54.946 54.000 -0.060 0.000 0.891 145 D CB -0.455 40.314 40.800 -0.050 0.000 0.897 145 D HN 0.896 nan 8.370 nan 0.000 0.529 146 A N 1.081 123.850 122.820 -0.085 0.000 2.498 146 A HA 0.389 4.709 4.320 -0.000 0.000 0.239 146 A C 0.795 178.318 177.584 -0.101 0.000 1.068 146 A CA 0.177 52.151 52.037 -0.105 0.000 0.766 146 A CB 0.115 19.041 19.000 -0.123 0.000 1.003 146 A HN 0.191 nan 8.150 nan 0.000 0.497 147 T N -0.767 113.720 114.554 -0.111 0.000 2.932 147 T HA 0.717 5.067 4.350 -0.000 0.000 0.318 147 T C -0.362 174.269 174.700 -0.116 0.000 1.265 147 T CA -0.064 61.980 62.100 -0.094 0.000 1.036 147 T CB 1.375 70.206 68.868 -0.062 0.000 1.209 147 T HN 1.384 nan 8.240 nan 0.000 0.484 148 T N -1.652 112.848 114.554 -0.091 0.000 2.910 148 T HA 0.876 5.226 4.350 -0.000 0.000 0.287 148 T C 1.063 175.763 174.700 -0.000 0.000 1.050 148 T CA 0.151 62.208 62.100 -0.072 0.000 1.011 148 T CB 1.265 70.102 68.868 -0.052 0.000 1.195 148 T HN 2.116 nan 8.240 nan 0.000 0.540 149 G N 0.555 109.388 108.800 0.056 0.000 3.349 149 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.202 149 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.202 149 G C 0.468 175.404 174.900 0.061 0.000 1.588 149 G CA -0.042 45.094 45.100 0.060 0.000 1.198 149 G HN 1.391 nan 8.290 nan 0.000 0.588 150 T N 2.801 117.378 114.554 0.039 0.000 2.461 150 T HA 0.263 4.613 4.350 -0.000 0.000 0.216 150 T C 0.404 175.139 174.700 0.058 0.000 1.197 150 T CA 1.567 63.690 62.100 0.038 0.000 3.451 150 T CB -0.746 68.138 68.868 0.026 0.000 0.826 150 T HN 0.888 nan 8.240 nan 0.000 0.292 151 D N 2.132 122.567 120.400 0.059 0.000 2.971 151 D HA -0.162 4.478 4.640 -0.000 0.000 0.212 151 D C 1.242 177.598 176.300 0.094 0.000 1.243 151 D CA 1.819 55.859 54.000 0.067 0.000 0.781 151 D CB -1.200 39.632 40.800 0.053 0.000 0.894 151 D HN 1.023 nan 8.370 nan 0.000 0.392 152 G N 0.952 109.824 108.800 0.120 0.000 2.166 152 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 152 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 152 G C 0.257 175.330 174.900 0.289 0.000 0.986 152 G CA 0.400 45.606 45.100 0.176 0.000 0.683 152 G HN 0.603 nan 8.290 nan 0.000 0.527 153 N N -0.647 118.194 118.700 0.234 0.000 2.335 153 N HA 0.592 5.332 4.740 -0.000 0.000 0.304 153 N C -0.742 174.799 175.510 0.051 0.000 1.135 153 N CA -0.726 52.470 53.050 0.243 0.000 0.817 153 N CB 1.948 40.523 38.487 0.146 0.000 1.294 153 N HN 0.205 nan 8.380 nan 0.000 0.497 154 L N 1.503 122.622 121.223 -0.174 0.000 2.255 154 L HA 0.296 4.636 4.340 -0.000 0.000 0.289 154 L C -0.280 176.461 176.870 -0.214 0.000 1.046 154 L CA -0.081 54.477 54.840 -0.471 0.000 0.816 154 L CB 0.289 41.710 42.059 -1.063 0.000 1.197 154 L HN 0.305 nan 8.230 nan 0.000 0.427 155 E N 6.326 126.437 120.200 -0.149 0.000 2.014 155 E HA 0.148 4.498 4.350 -0.000 0.000 0.275 155 E C 0.831 177.369 176.600 -0.104 0.000 0.997 155 E CA -0.163 56.187 56.400 -0.083 0.000 0.804 155 E CB 1.401 31.073 29.700 -0.045 0.000 1.090 155 E HN 0.768 nan 8.360 nan 0.000 0.401 156 L N 1.373 122.536 121.223 -0.101 0.000 2.141 156 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 156 L C 1.359 178.181 176.870 -0.079 0.000 1.094 156 L CA 1.145 55.919 54.840 -0.110 0.000 0.763 156 L CB -0.332 41.658 42.059 -0.114 0.000 0.908 156 L HN 0.393 nan 8.230 nan 0.000 0.437 157 T N -3.287 111.238 114.554 -0.049 0.000 2.926 157 T HA 0.410 4.760 4.350 -0.000 0.000 0.289 157 T C 0.134 174.818 174.700 -0.025 0.000 1.054 157 T CA -1.068 61.010 62.100 -0.036 0.000 1.015 157 T CB 1.748 70.605 68.868 -0.018 0.000 1.167 157 T HN -0.120 nan 8.240 nan 0.000 0.526 158 R N 0.797 121.283 120.500 -0.022 0.000 2.504 158 R HA 0.311 4.651 4.340 -0.000 0.000 0.291 158 R C -0.729 175.568 176.300 -0.005 0.000 0.974 158 R CA 0.074 56.164 56.100 -0.016 0.000 1.077 158 R CB -0.249 30.043 30.300 -0.015 0.000 0.926 158 R HN 0.560 nan 8.270 nan 0.000 0.407 159 V N 2.281 122.192 119.914 -0.004 0.000 2.638 159 V HA 0.185 4.305 4.120 -0.000 0.000 0.306 159 V C 0.426 176.522 176.094 0.003 0.000 1.052 159 V CA -0.955 61.348 62.300 0.004 0.000 0.885 159 V CB 2.027 33.854 31.823 0.008 0.000 0.999 159 V HN 0.923 nan 8.190 nan 0.000 0.424 160 S N 2.848 118.552 115.700 0.006 0.000 2.600 160 S HA 0.171 4.641 4.470 -0.000 0.000 0.265 160 S C 1.385 175.989 174.600 0.006 0.000 1.325 160 S CA 0.386 58.589 58.200 0.005 0.000 1.002 160 S CB 1.243 64.447 63.200 0.007 0.000 0.921 160 S HN 0.653 nan 8.310 nan 0.000 0.554 161 S N 1.846 117.549 115.700 0.005 0.000 2.374 161 S HA -0.200 4.270 4.470 -0.000 0.000 0.227 161 S C 1.812 176.418 174.600 0.008 0.000 1.037 161 S CA 2.014 60.218 58.200 0.006 0.000 1.024 161 S CB -0.996 62.207 63.200 0.004 0.000 0.861 161 S HN 0.964 nan 8.310 nan 0.000 0.456 162 N N 0.140 118.846 118.700 0.009 0.000 2.494 162 N HA 0.155 4.895 4.740 -0.000 0.000 0.182 162 N C 1.018 176.536 175.510 0.014 0.000 1.076 162 N CA 1.141 54.197 53.050 0.011 0.000 0.908 162 N CB -0.374 38.119 38.487 0.010 0.000 0.967 162 N HN 0.392 nan 8.380 nan 0.000 0.449 163 G N -1.170 107.638 108.800 0.014 0.000 2.154 163 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.186 163 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.186 163 G C -0.307 174.606 174.900 0.021 0.000 1.000 163 G CA 0.054 45.164 45.100 0.018 0.000 0.664 163 G HN 0.656 nan 8.290 nan 0.000 0.513 164 S N 1.201 116.912 115.700 0.019 0.000 2.541 164 S HA 0.750 5.220 4.470 -0.000 0.000 0.283 164 S C -2.150 172.464 174.600 0.024 0.000 1.196 164 S CA -1.590 56.624 58.200 0.024 0.000 1.062 164 S CB 2.540 65.753 63.200 0.022 0.000 1.009 164 S HN 0.297 nan 8.310 nan 0.000 0.502 165 P HA 0.075 nan 4.420 nan 0.000 0.267 165 P C -0.955 176.361 177.300 0.027 0.000 1.205 165 P CA -0.113 63.007 63.100 0.033 0.000 0.765 165 P CB 0.441 32.169 31.700 0.048 0.000 0.828 166 Q N 1.773 121.584 119.800 0.018 0.000 2.241 166 Q HA 0.430 4.770 4.340 -0.000 0.000 0.254 166 Q C 0.918 176.925 176.000 0.013 0.000 0.917 166 Q CA -0.328 55.482 55.803 0.011 0.000 0.919 166 Q CB 1.517 30.256 28.738 0.001 0.000 1.237 166 Q HN 0.537 nan 8.270 nan 0.000 0.434 167 G N 0.420 109.225 108.800 0.008 0.000 2.634 167 G HA2 0.234 4.194 3.960 -0.000 0.000 0.255 167 G HA3 0.234 4.194 3.960 -0.000 0.000 0.255 167 G C -0.259 174.638 174.900 -0.005 0.000 1.205 167 G CA -0.377 44.727 45.100 0.006 0.000 0.884 167 G HN 0.657 nan 8.290 nan 0.000 0.549 168 S N -1.480 114.216 115.700 -0.006 0.000 3.484 168 S HA -0.145 4.325 4.470 -0.000 0.000 0.384 168 S C 0.282 174.871 174.600 -0.019 0.000 0.932 168 S CA 0.968 59.158 58.200 -0.015 0.000 1.293 168 S CB -1.332 61.855 63.200 -0.022 0.000 0.919 168 S HN 1.101 nan 8.310 nan 0.000 0.540 169 S N 0.075 115.765 115.700 -0.017 0.000 2.568 169 S HA 0.863 5.333 4.470 -0.000 0.000 0.293 169 S C -0.562 174.015 174.600 -0.038 0.000 1.089 169 S CA -0.480 57.705 58.200 -0.026 0.000 0.945 169 S CB 1.657 64.845 63.200 -0.019 0.000 1.077 169 S HN 0.496 nan 8.310 nan 0.000 0.485 170 V N 1.546 121.428 119.914 -0.053 0.000 2.932 170 V HA 0.913 5.033 4.120 -0.000 0.000 0.307 170 V C 0.176 176.219 176.094 -0.085 0.000 1.147 170 V CA -0.390 61.864 62.300 -0.075 0.000 0.951 170 V CB 1.652 33.423 31.823 -0.086 0.000 1.031 170 V HN 1.153 nan 8.190 nan 0.000 0.426 171 G N 2.831 111.568 108.800 -0.105 0.000 2.732 171 G HA2 0.755 4.715 3.960 -0.000 0.000 0.296 171 G HA3 0.755 4.715 3.960 -0.000 0.000 0.296 171 G C -1.680 173.143 174.900 -0.128 0.000 1.448 171 G CA -0.819 44.216 45.100 -0.108 0.000 0.911 171 G HN 0.617 nan 8.290 nan 0.000 0.528 172 R N -0.452 119.980 120.500 -0.114 0.000 2.808 172 R HA 0.818 5.158 4.340 -0.000 0.000 0.272 172 R C -0.862 175.398 176.300 -0.066 0.000 0.995 172 R CA -0.822 55.229 56.100 -0.082 0.000 0.917 172 R CB 2.683 32.950 30.300 -0.056 0.000 1.217 172 R HN 0.867 nan 8.270 nan 0.000 0.471 173 A N 2.426 125.215 122.820 -0.052 0.000 2.357 173 A HA 0.640 4.960 4.320 -0.000 0.000 0.295 173 A C -1.493 176.115 177.584 0.040 0.000 1.121 173 A CA -0.561 51.440 52.037 -0.059 0.000 0.742 173 A CB 0.645 19.544 19.000 -0.169 0.000 1.181 173 A HN 0.364 nan 8.150 nan 0.000 0.454 174 L N 2.124 123.396 121.223 0.083 0.000 2.346 174 L HA 0.543 4.883 4.340 -0.000 0.000 0.276 174 L C -0.275 176.700 176.870 0.175 0.000 1.006 174 L CA -0.388 54.520 54.840 0.113 0.000 0.817 174 L CB 1.367 43.450 42.059 0.040 0.000 1.272 174 L HN 0.667 nan 8.230 nan 0.000 0.421 175 F N 2.059 122.045 119.950 0.060 0.000 2.504 175 F HA 0.061 4.588 4.527 -0.000 0.000 0.369 175 F C 1.172 176.997 175.800 0.042 0.000 1.082 175 F CA 0.195 58.144 58.000 -0.084 0.000 1.216 175 F CB 0.389 39.154 39.000 -0.392 0.000 1.108 175 F HN 0.477 nan 8.300 nan 0.000 0.554 176 Y N 4.965 124.826 120.300 -0.733 0.000 2.002 176 Y HA -0.181 4.369 4.550 -0.000 0.000 0.268 176 Y C 1.279 176.923 175.900 -0.427 0.000 1.177 176 Y CA 1.318 59.098 58.100 -0.533 0.000 1.111 176 Y CB -1.018 37.126 38.460 -0.526 0.000 0.952 176 Y HN 0.552 nan 8.280 nan 0.000 0.491 177 A N 1.430 123.945 122.820 -0.509 0.000 2.440 177 A HA 0.354 4.674 4.320 -0.000 0.000 0.251 177 A C -2.299 175.347 177.584 0.104 0.000 1.089 177 A CA -1.107 50.818 52.037 -0.187 0.000 0.779 177 A CB -0.521 18.429 19.000 -0.084 0.000 1.022 177 A HN 0.202 nan 8.150 nan 0.000 0.492 178 P HA 0.294 nan 4.420 nan 0.000 0.272 178 P C -0.839 176.707 177.300 0.410 0.000 1.223 178 P CA -0.101 63.160 63.100 0.268 0.000 0.784 178 P CB 0.764 32.611 31.700 0.245 0.000 0.923 179 V N 2.242 122.366 119.914 0.349 0.000 2.495 179 V HA 0.188 4.308 4.120 -0.000 0.000 0.298 179 V C -0.004 176.098 176.094 0.014 0.000 1.031 179 V CA -0.461 61.988 62.300 0.249 0.000 0.871 179 V CB 1.177 33.134 31.823 0.223 0.000 0.988 179 V HN 0.571 nan 8.190 nan 0.000 0.432 180 H N 4.000 122.804 119.070 -0.443 0.000 2.969 180 H HA 0.241 4.797 4.556 -0.000 0.000 0.269 180 H C 0.757 175.838 175.328 -0.413 0.000 1.223 180 H CA -0.541 54.914 56.048 -0.988 0.000 1.400 180 H CB 0.969 29.982 29.762 -1.249 0.000 1.500 180 H HN 0.645 nan 8.280 nan 0.000 0.486 181 I N 6.080 126.546 120.570 -0.173 0.000 2.617 181 I HA -0.045 4.125 4.170 -0.000 0.000 0.256 181 I C 0.017 176.210 176.117 0.127 0.000 1.167 181 I CA 0.551 61.874 61.300 0.039 0.000 1.469 181 I CB 0.082 38.164 38.000 0.137 0.000 1.098 181 I HN 0.554 nan 8.210 nan 0.000 0.436 182 W N -0.179 121.031 121.300 -0.151 0.000 3.137 182 W HA 0.579 5.239 4.660 -0.000 0.000 0.324 182 W C -1.248 175.107 176.519 -0.275 0.000 1.253 182 W CA -0.859 56.403 57.345 -0.138 0.000 1.183 182 W CB 0.625 30.087 29.460 0.004 0.000 1.424 182 W HN -0.135 nan 8.180 nan 0.000 0.566 183 E N 0.799 121.089 120.200 0.150 0.000 2.278 183 E HA 0.303 4.653 4.350 -0.000 0.000 0.272 183 E C -0.643 176.175 176.600 0.363 0.000 0.890 183 E CA -0.527 55.877 56.400 0.007 0.000 0.770 183 E CB 2.275 31.845 29.700 -0.217 0.000 1.212 183 E HN 0.334 nan 8.360 nan 0.000 0.415 184 S N 2.050 118.036 115.700 0.477 0.000 3.397 184 S HA -0.020 4.450 4.470 -0.000 0.000 0.242 184 S C 0.291 175.003 174.600 0.187 0.000 1.173 184 S CA 0.989 59.420 58.200 0.386 0.000 1.225 184 S CB -0.682 62.745 63.200 0.379 0.000 1.188 184 S HN 0.546 nan 8.310 nan 0.000 0.459 185 S N -1.840 113.943 115.700 0.139 0.000 2.585 185 S HA 0.236 4.706 4.470 -0.000 0.000 0.201 185 S C -0.039 174.588 174.600 0.045 0.000 0.826 185 S CA -0.162 58.084 58.200 0.077 0.000 1.552 185 S CB -0.650 62.592 63.200 0.070 0.000 1.270 185 S HN 0.468 nan 8.310 nan 0.000 0.586 186 A N 1.586 124.434 122.820 0.046 0.000 2.301 186 A HA 0.778 5.098 4.320 -0.000 0.000 0.298 186 A C 1.342 178.927 177.584 0.003 0.000 1.185 186 A CA -0.328 51.716 52.037 0.012 0.000 0.830 186 A CB 0.600 19.599 19.000 -0.001 0.000 1.112 186 A HN 0.556 nan 8.150 nan 0.000 0.508 187 V N 2.543 122.444 119.914 -0.021 0.000 2.287 187 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 187 V C 0.681 176.752 176.094 -0.038 0.000 1.053 187 V CA 1.816 64.095 62.300 -0.035 0.000 1.027 187 V CB -0.817 30.970 31.823 -0.061 0.000 0.646 187 V HN 0.627 nan 8.190 nan 0.000 0.447 188 V N -1.170 118.719 119.914 -0.040 0.000 2.777 188 V HA 0.834 4.954 4.120 -0.000 0.000 0.306 188 V C -0.598 175.484 176.094 -0.021 0.000 1.112 188 V CA -0.287 61.988 62.300 -0.042 0.000 0.917 188 V CB 1.543 33.328 31.823 -0.063 0.000 1.018 188 V HN 0.282 nan 8.190 nan 0.000 0.426 189 A N 3.193 126.015 122.820 0.004 0.000 2.374 189 A HA 1.019 5.339 4.320 -0.000 0.000 0.305 189 A C -0.298 177.329 177.584 0.070 0.000 1.053 189 A CA -0.180 51.890 52.037 0.056 0.000 0.726 189 A CB 1.867 20.943 19.000 0.127 0.000 1.229 189 A HN 1.466 nan 8.150 nan 0.000 0.431 190 S N 0.586 116.334 115.700 0.080 0.000 2.570 190 S HA 0.894 5.364 4.470 -0.000 0.000 0.270 190 S C -0.842 173.832 174.600 0.123 0.000 1.149 190 S CA -0.667 57.563 58.200 0.051 0.000 0.837 190 S CB 1.317 64.468 63.200 -0.082 0.000 1.124 190 S HN 1.869 nan 8.310 nan 0.000 0.465 191 F N -0.864 119.118 119.950 0.053 0.000 2.631 191 F HA 0.920 5.446 4.527 -0.000 0.000 0.308 191 F C -1.144 174.602 175.800 -0.090 0.000 1.097 191 F CA -0.829 57.099 58.000 -0.119 0.000 0.952 191 F CB 1.406 40.406 39.000 0.001 0.000 1.307 191 F HN 0.957 nan 8.300 nan 0.000 0.450 192 E N 2.140 122.326 120.200 -0.024 0.000 2.321 192 E HA 0.803 5.153 4.350 -0.000 0.000 0.278 192 E C -2.142 174.468 176.600 0.016 0.000 0.902 192 E CA -1.238 55.167 56.400 0.009 0.000 0.758 192 E CB 2.089 31.760 29.700 -0.048 0.000 1.213 192 E HN 1.188 nan 8.360 nan 0.000 0.426 193 A N 2.362 125.232 122.820 0.083 0.000 2.386 193 A HA 0.816 5.136 4.320 -0.000 0.000 0.311 193 A C -0.855 176.674 177.584 -0.092 0.000 1.068 193 A CA -0.629 51.434 52.037 0.043 0.000 0.743 193 A CB 2.129 21.006 19.000 -0.204 0.000 1.258 193 A HN 0.570 nan 8.150 nan 0.000 0.429 194 T N 1.658 116.228 114.554 0.027 0.000 2.952 194 T HA 0.695 5.045 4.350 -0.000 0.000 0.305 194 T C -1.100 173.809 174.700 0.348 0.000 1.064 194 T CA -0.235 61.798 62.100 -0.112 0.000 1.008 194 T CB 0.895 69.545 68.868 -0.363 0.000 1.078 194 T HN 1.200 nan 8.240 nan 0.000 0.459 195 F N -0.797 119.248 119.950 0.159 0.000 2.628 195 F HA 0.707 5.234 4.527 -0.000 0.000 0.309 195 F C -0.418 175.532 175.800 0.250 0.000 1.108 195 F CA -1.156 57.012 58.000 0.281 0.000 0.971 195 F CB 0.879 40.038 39.000 0.263 0.000 1.279 195 F HN 0.523 nan 8.300 nan 0.000 0.441 196 T N 1.439 116.174 114.554 0.302 0.000 2.767 196 T HA 0.733 5.083 4.350 -0.000 0.000 0.284 196 T C -0.684 174.161 174.700 0.241 0.000 0.973 196 T CA -0.460 61.694 62.100 0.089 0.000 0.996 196 T CB 0.787 69.676 68.868 0.034 0.000 0.927 196 T HN 0.727 nan 8.240 nan 0.000 0.456 197 F N 1.643 121.721 119.950 0.213 0.000 2.572 197 F HA 0.897 5.424 4.527 -0.000 0.000 0.342 197 F C -1.042 174.858 175.800 0.165 0.000 1.064 197 F CA -2.176 55.973 58.000 0.249 0.000 1.008 197 F CB 1.123 40.325 39.000 0.337 0.000 1.303 197 F HN 0.518 nan 8.300 nan 0.000 0.492 198 L N 2.590 124.036 121.223 0.372 0.000 2.573 198 L HA 0.513 4.853 4.340 -0.000 0.000 0.260 198 L C -1.598 175.443 176.870 0.284 0.000 0.997 198 L CA -0.425 54.546 54.840 0.217 0.000 0.890 198 L CB 0.975 43.099 42.059 0.109 0.000 1.179 198 L HN 0.647 nan 8.230 nan 0.000 0.439 199 I N 4.228 125.016 120.570 0.363 0.000 2.297 199 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 199 I C -0.102 176.116 176.117 0.169 0.000 1.033 199 I CA -0.383 61.083 61.300 0.276 0.000 1.253 199 I CB 1.047 39.246 38.000 0.333 0.000 1.396 199 I HN 0.521 nan 8.210 nan 0.000 0.476 200 K N 4.861 125.332 120.400 0.118 0.000 2.463 200 K HA 0.500 4.820 4.320 -0.000 0.000 0.255 200 K C -1.121 175.518 176.600 0.065 0.000 0.942 200 K CA -0.351 55.982 56.287 0.076 0.000 0.814 200 K CB 1.823 34.359 32.500 0.060 0.000 1.122 200 K HN 0.530 nan 8.250 nan 0.000 0.425 201 S N 5.013 120.744 115.700 0.050 0.000 2.561 201 S HA 0.456 4.926 4.470 -0.000 0.000 0.303 201 S C -1.890 172.733 174.600 0.038 0.000 1.110 201 S CA -1.783 56.448 58.200 0.051 0.000 1.034 201 S CB 1.356 64.589 63.200 0.055 0.000 1.010 201 S HN 0.592 nan 8.310 nan 0.000 0.482 202 P HA 0.003 nan 4.420 nan 0.000 0.214 202 P C 0.290 177.616 177.300 0.044 0.000 1.167 202 P CA 0.892 64.014 63.100 0.036 0.000 0.882 202 P CB -0.286 31.436 31.700 0.037 0.000 0.777 203 D N 0.750 121.190 120.400 0.067 0.000 2.948 203 D HA -0.005 4.635 4.640 -0.000 0.000 0.241 203 D C -0.298 176.063 176.300 0.102 0.000 1.198 203 D CA -0.077 53.979 54.000 0.094 0.000 0.926 203 D CB -1.164 39.714 40.800 0.129 0.000 1.151 203 D HN -0.107 nan 8.370 nan 0.000 0.441 204 S N 1.250 116.977 115.700 0.045 0.000 3.566 204 S HA -0.187 4.283 4.470 -0.000 0.000 0.426 204 S C 0.045 174.639 174.600 -0.009 0.000 1.154 204 S CA 0.702 58.894 58.200 -0.013 0.000 0.946 204 S CB -0.337 62.826 63.200 -0.061 0.000 0.666 204 S HN 0.580 nan 8.310 nan 0.000 0.494 205 H N 0.682 119.659 119.070 -0.155 0.000 6.304 205 H HA -0.035 4.521 4.556 -0.000 0.000 0.887 205 H C -2.868 172.280 175.328 -0.301 0.000 1.976 205 H CA -0.554 55.286 56.048 -0.346 0.000 1.401 205 H CB -0.721 28.727 29.762 -0.523 0.000 4.682 205 H HN 0.428 nan 8.280 nan 0.000 0.696 206 P HA 0.595 nan 4.420 nan 0.000 0.276 206 P C -0.631 176.723 177.300 0.090 0.000 1.252 206 P CA -0.289 62.830 63.100 0.032 0.000 0.802 206 P CB 1.884 33.599 31.700 0.025 0.000 1.035 207 A N 1.030 123.962 122.820 0.186 0.000 2.594 207 A HA 0.471 4.791 4.320 -0.000 0.000 0.296 207 A C -0.806 176.887 177.584 0.181 0.000 1.056 207 A CA -0.421 51.770 52.037 0.257 0.000 0.693 207 A CB 0.622 19.898 19.000 0.459 0.000 1.278 207 A HN 0.397 nan 8.150 nan 0.000 0.408 208 D N -0.231 120.254 120.400 0.140 0.000 2.514 208 D HA 0.463 5.103 4.640 -0.000 0.000 0.225 208 D C 0.590 176.955 176.300 0.109 0.000 1.159 208 D CA 1.337 55.425 54.000 0.147 0.000 0.823 208 D CB 1.251 42.109 40.800 0.098 0.000 1.097 208 D HN 1.472 nan 8.370 nan 0.000 0.519 209 G N 0.097 108.952 108.800 0.091 0.000 2.353 209 G HA2 0.122 4.082 3.960 -0.000 0.000 0.424 209 G HA3 0.122 4.082 3.960 -0.000 0.000 0.424 209 G C -1.638 173.272 174.900 0.017 0.000 1.320 209 G CA -1.005 44.139 45.100 0.072 0.000 0.995 209 G HN 0.022 nan 8.290 nan 0.000 0.580 210 I N 0.272 120.829 120.570 -0.022 0.000 2.689 210 I HA 0.743 4.913 4.170 -0.000 0.000 0.299 210 I C 0.302 176.391 176.117 -0.048 0.000 1.059 210 I CA -0.972 60.295 61.300 -0.055 0.000 1.055 210 I CB 2.185 40.148 38.000 -0.061 0.000 1.243 210 I HN 1.156 nan 8.210 nan 0.000 0.425 211 A N 4.540 127.332 122.820 -0.046 0.000 2.449 211 A HA 0.686 5.006 4.320 -0.000 0.000 0.302 211 A C -1.500 176.125 177.584 0.069 0.000 1.048 211 A CA -0.402 51.654 52.037 0.032 0.000 0.708 211 A CB 1.404 20.411 19.000 0.012 0.000 1.274 211 A HN 0.562 nan 8.150 nan 0.000 0.410 212 F N 3.687 123.656 119.950 0.032 0.000 2.411 212 F HA 0.711 5.238 4.527 -0.000 0.000 0.350 212 F C -0.767 175.126 175.800 0.156 0.000 1.114 212 F CA -1.234 56.767 58.000 0.002 0.000 1.135 212 F CB 0.538 39.617 39.000 0.132 0.000 1.120 212 F HN 0.551 nan 8.300 nan 0.000 0.495 213 F N 5.535 124.999 119.950 -0.811 0.000 2.620 213 F HA 0.827 5.354 4.527 -0.000 0.000 0.320 213 F C -1.834 173.564 175.800 -0.670 0.000 1.069 213 F CA -2.002 55.652 58.000 -0.577 0.000 0.953 213 F CB 1.069 39.858 39.000 -0.352 0.000 1.322 213 F HN 0.256 nan 8.300 nan 0.000 0.479 214 I N 2.408 122.756 120.570 -0.370 0.000 2.466 214 I HA 0.611 4.781 4.170 -0.000 0.000 0.289 214 I C -0.671 175.410 176.117 -0.060 0.000 1.026 214 I CA -0.460 60.627 61.300 -0.354 0.000 1.078 214 I CB 2.144 39.999 38.000 -0.241 0.000 1.249 214 I HN 0.942 nan 8.210 nan 0.000 0.429 215 S N 4.287 119.960 115.700 -0.044 0.000 2.705 215 S HA 0.496 4.966 4.470 -0.000 0.000 0.280 215 S C -1.065 173.571 174.600 0.061 0.000 1.174 215 S CA -1.127 57.120 58.200 0.077 0.000 0.823 215 S CB 1.510 64.825 63.200 0.192 0.000 1.162 215 S HN 0.629 nan 8.310 nan 0.000 0.487 216 N N 0.590 119.337 118.700 0.079 0.000 2.441 216 N HA 0.102 4.842 4.740 -0.000 0.000 0.251 216 N C 1.331 176.882 175.510 0.068 0.000 1.242 216 N CA -0.317 52.780 53.050 0.079 0.000 0.898 216 N CB 0.224 38.755 38.487 0.073 0.000 1.100 216 N HN 0.711 nan 8.380 nan 0.000 0.443 217 I N 0.130 120.743 120.570 0.072 0.000 2.182 217 I HA -0.346 3.824 4.170 -0.000 0.000 0.248 217 I C 1.176 177.319 176.117 0.042 0.000 1.073 217 I CA 1.863 63.199 61.300 0.060 0.000 1.335 217 I CB -0.453 37.578 38.000 0.052 0.000 1.031 217 I HN 0.634 nan 8.210 nan 0.000 0.420 218 D N 0.366 120.786 120.400 0.033 0.000 2.561 218 D HA 0.031 4.671 4.640 -0.000 0.000 0.232 218 D C 0.508 176.819 176.300 0.018 0.000 1.198 218 D CA -0.103 53.909 54.000 0.020 0.000 0.826 218 D CB -0.073 40.733 40.800 0.010 0.000 0.992 218 D HN 0.056 nan 8.370 nan 0.000 0.490 219 S N 0.287 116.008 115.700 0.034 0.000 2.572 219 S HA 0.405 4.875 4.470 -0.000 0.000 0.279 219 S C 0.124 174.725 174.600 0.001 0.000 1.341 219 S CA -0.312 57.903 58.200 0.025 0.000 1.043 219 S CB 0.457 63.697 63.200 0.067 0.000 0.887 219 S HN 0.456 nan 8.310 nan 0.000 0.516 220 S N 3.629 119.307 115.700 -0.037 0.000 2.618 220 S HA 0.569 5.039 4.470 -0.000 0.000 0.277 220 S C -0.579 173.959 174.600 -0.103 0.000 1.138 220 S CA -1.054 57.110 58.200 -0.059 0.000 0.844 220 S CB 0.527 63.698 63.200 -0.048 0.000 1.127 220 S HN 0.694 nan 8.310 nan 0.000 0.474 221 I N 2.109 122.610 120.570 -0.114 0.000 2.587 221 I HA 0.216 4.386 4.170 -0.000 0.000 0.284 221 I C -2.215 173.836 176.117 -0.111 0.000 1.134 221 I CA -1.434 59.780 61.300 -0.143 0.000 1.410 221 I CB -0.179 37.742 38.000 -0.131 0.000 1.392 221 I HN 0.429 nan 8.210 nan 0.000 0.545 222 P HA 0.102 nan 4.420 nan 0.000 0.271 222 P C -0.608 176.652 177.300 -0.067 0.000 1.216 222 P CA -0.216 62.837 63.100 -0.080 0.000 0.776 222 P CB 0.561 32.215 31.700 -0.077 0.000 0.881 223 S N 1.514 117.185 115.700 -0.048 0.000 2.562 223 S HA 0.363 4.833 4.470 -0.000 0.000 0.281 223 S C 1.413 175.990 174.600 -0.037 0.000 1.333 223 S CA 0.574 58.749 58.200 -0.042 0.000 1.052 223 S CB -0.077 63.104 63.200 -0.033 0.000 0.884 223 S HN 0.934 nan 8.310 nan 0.000 0.506 224 G N 1.829 110.607 108.800 -0.038 0.000 2.160 224 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 224 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 224 G C 0.390 175.270 174.900 -0.033 0.000 1.008 224 G CA 0.282 45.362 45.100 -0.032 0.000 0.724 224 G HN 1.187 nan 8.290 nan 0.000 0.514 225 S N -0.072 115.600 115.700 -0.047 0.000 2.582 225 S HA 0.493 4.963 4.470 -0.000 0.000 0.249 225 S C 0.947 175.513 174.600 -0.056 0.000 1.072 225 S CA 0.614 58.783 58.200 -0.052 0.000 1.115 225 S CB 0.039 63.186 63.200 -0.088 0.000 0.790 225 S HN 1.200 nan 8.310 nan 0.000 0.459 226 T N -2.053 112.476 114.554 -0.042 0.000 2.814 226 T HA 0.724 5.074 4.350 -0.000 0.000 0.284 226 T C 1.309 175.996 174.700 -0.022 0.000 0.998 226 T CA -0.103 61.976 62.100 -0.036 0.000 0.935 226 T CB 0.202 69.052 68.868 -0.030 0.000 1.167 226 T HN 1.034 nan 8.240 nan 0.000 0.545 227 G N 1.914 110.709 108.800 -0.008 0.000 2.652 227 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.318 227 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.318 227 G C 0.917 175.817 174.900 -0.001 0.000 1.295 227 G CA 1.286 46.390 45.100 0.006 0.000 0.999 227 G HN 1.262 nan 8.290 nan 0.000 0.548 228 R N 0.309 120.795 120.500 -0.022 0.000 2.276 228 R HA 0.039 4.379 4.340 -0.000 0.000 0.243 228 R C 2.403 178.714 176.300 0.018 0.000 1.161 228 R CA 2.152 58.237 56.100 -0.025 0.000 1.007 228 R CB -0.524 29.737 30.300 -0.064 0.000 0.867 228 R HN 0.476 nan 8.270 nan 0.000 0.472 229 L N 0.808 122.045 121.223 0.023 0.000 2.558 229 L HA 0.174 4.514 4.340 -0.000 0.000 0.225 229 L C 0.706 177.600 176.870 0.040 0.000 1.128 229 L CA 0.096 54.979 54.840 0.072 0.000 0.868 229 L CB -0.224 41.864 42.059 0.048 0.000 1.006 229 L HN 0.241 nan 8.230 nan 0.000 0.454 230 L N 0.389 121.606 121.223 -0.010 0.000 4.312 230 L HA -0.296 4.044 4.340 -0.000 0.000 0.427 230 L C 1.133 177.895 176.870 -0.181 0.000 1.149 230 L CA 0.427 55.226 54.840 -0.069 0.000 0.978 230 L CB -2.408 39.630 42.059 -0.036 0.000 1.963 230 L HN 0.566 nan 8.230 nan 0.000 0.970 231 G N -0.765 107.927 108.800 -0.180 0.000 2.225 231 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.267 231 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.267 231 G C 0.595 175.237 174.900 -0.429 0.000 1.024 231 G CA 0.615 45.562 45.100 -0.255 0.000 0.784 231 G HN 0.471 nan 8.290 nan 0.000 0.507 232 L N -2.775 118.142 121.223 -0.510 0.000 2.694 232 L HA 0.459 4.799 4.340 -0.000 0.000 0.228 232 L C 0.556 176.848 176.870 -0.964 0.000 1.048 232 L CA 0.076 54.372 54.840 -0.907 0.000 0.887 232 L CB 0.278 41.569 42.059 -1.280 0.000 1.265 232 L HN 0.125 nan 8.230 nan 0.000 0.492 233 F N 0.301 120.176 119.950 -0.125 0.000 2.522 233 F HA 0.424 4.951 4.527 -0.000 0.000 0.324 233 F C -1.682 174.074 175.800 -0.073 0.000 1.077 233 F CA -2.142 55.806 58.000 -0.086 0.000 0.944 233 F CB 0.538 39.497 39.000 -0.067 0.000 1.175 233 F HN -0.280 nan 8.300 nan 0.000 0.468 234 P HA 0.052 nan 4.420 nan 0.000 0.235 234 P C -0.853 176.475 177.300 0.047 0.000 1.177 234 P CA 0.818 63.948 63.100 0.050 0.000 0.785 234 P CB 0.374 32.092 31.700 0.032 0.000 0.885 235 D N -1.903 118.538 120.400 0.068 0.000 2.639 235 D HA 0.412 5.052 4.640 -0.000 0.000 0.271 235 D C -0.893 175.405 176.300 -0.004 0.000 1.254 235 D CA -1.024 52.990 54.000 0.022 0.000 0.810 235 D CB 0.133 40.936 40.800 0.005 0.000 1.351 235 D HN -0.155 nan 8.370 nan 0.000 0.427 236 A N 0.451 123.249 122.820 -0.036 0.000 3.163 236 A HA 0.289 4.609 4.320 -0.000 0.000 0.283 236 A C -0.237 177.290 177.584 -0.096 0.000 1.412 236 A CA -0.516 51.473 52.037 -0.079 0.000 1.053 236 A CB -1.358 17.604 19.000 -0.064 0.000 1.082 236 A HN 0.453 nan 8.150 nan 0.000 0.639 237 N N 0.000 118.642 118.700 -0.097 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 52.998 53.050 -0.086 0.000 0.885 237 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667