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 1azd_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE EGNLRLTRVS 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 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 D N 1.752 122.155 120.400 0.005 0.000 2.341 2 D HA 0.431 5.071 4.640 -0.000 0.000 0.245 2 D C -0.284 176.034 176.300 0.030 0.000 1.106 2 D CA 0.755 54.757 54.000 0.003 0.000 0.905 2 D CB 1.044 41.819 40.800 -0.043 0.000 1.202 2 D HN 0.138 nan 8.370 nan 0.000 0.426 3 T N 2.576 117.159 114.554 0.049 0.000 2.743 3 T HA 0.360 4.710 4.350 -0.000 0.000 0.293 3 T C 0.217 174.956 174.700 0.065 0.000 0.945 3 T CA -0.445 61.699 62.100 0.074 0.000 1.030 3 T CB 0.408 69.332 68.868 0.094 0.000 0.912 3 T HN 0.121 nan 8.240 nan 0.000 0.483 4 I N 4.055 124.669 120.570 0.074 0.000 2.436 4 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 4 I C -0.365 175.831 176.117 0.131 0.000 1.010 4 I CA -0.841 60.491 61.300 0.052 0.000 1.098 4 I CB 1.943 39.849 38.000 -0.156 0.000 1.266 4 I HN 0.291 nan 8.210 nan 0.000 0.434 5 V N 5.320 125.307 119.914 0.121 0.000 2.448 5 V HA 0.847 4.967 4.120 -0.000 0.000 0.295 5 V C 0.100 176.288 176.094 0.156 0.000 1.025 5 V CA -0.374 62.015 62.300 0.149 0.000 0.859 5 V CB 1.722 33.623 31.823 0.129 0.000 0.988 5 V HN 0.917 nan 8.190 nan 0.000 0.431 6 A N 4.318 127.261 122.820 0.205 0.000 2.556 6 A HA 0.904 5.224 4.320 -0.000 0.000 0.294 6 A C -1.421 176.311 177.584 0.247 0.000 1.091 6 A CA -0.574 51.594 52.037 0.219 0.000 0.704 6 A CB 2.191 21.305 19.000 0.190 0.000 1.300 6 A HN 0.580 nan 8.150 nan 0.000 0.406 7 V N 2.077 122.165 119.914 0.289 0.000 2.384 7 V HA 0.437 4.557 4.120 -0.000 0.000 0.287 7 V C -0.239 175.959 176.094 0.173 0.000 1.020 7 V CA -0.368 62.074 62.300 0.236 0.000 0.850 7 V CB 1.315 33.308 31.823 0.283 0.000 0.987 7 V HN 0.983 nan 8.190 nan 0.000 0.436 8 E N 5.260 125.522 120.200 0.104 0.000 2.166 8 E HA 0.631 4.981 4.350 -0.000 0.000 0.275 8 E C -1.454 175.101 176.600 -0.075 0.000 0.941 8 E CA -0.962 55.465 56.400 0.046 0.000 0.784 8 E CB 1.884 31.633 29.700 0.082 0.000 1.115 8 E HN 0.343 nan 8.360 nan 0.000 0.399 9 L N 3.388 124.514 121.223 -0.161 0.000 2.270 9 L HA 0.255 4.595 4.340 -0.000 0.000 0.286 9 L C -0.568 176.226 176.870 -0.127 0.000 1.059 9 L CA -0.126 54.489 54.840 -0.375 0.000 0.839 9 L CB 0.688 42.376 42.059 -0.617 0.000 1.221 9 L HN 0.621 nan 8.230 nan 0.000 0.431 10 D N 1.224 121.550 120.400 -0.122 0.000 2.373 10 D HA 0.204 4.844 4.640 -0.000 0.000 0.227 10 D C 0.955 177.291 176.300 0.061 0.000 1.091 10 D CA -0.111 53.803 54.000 -0.143 0.000 0.840 10 D CB 1.426 41.851 40.800 -0.625 0.000 1.060 10 D HN 0.576 nan 8.370 nan 0.000 0.502 11 T N 0.880 115.548 114.554 0.189 0.000 3.086 11 T HA 0.123 4.473 4.350 -0.000 0.000 0.250 11 T C 0.215 175.040 174.700 0.209 0.000 1.074 11 T CA -0.131 62.103 62.100 0.223 0.000 0.988 11 T CB -0.196 68.804 68.868 0.220 0.000 0.988 11 T HN 0.348 nan 8.240 nan 0.000 0.530 12 Y N 1.946 122.279 120.300 0.055 0.000 2.362 12 Y HA 0.439 4.989 4.550 -0.000 0.000 0.326 12 Y C -3.053 172.892 175.900 0.076 0.000 1.083 12 Y CA -2.469 55.660 58.100 0.048 0.000 1.073 12 Y CB 2.374 40.839 38.460 0.008 0.000 1.211 12 Y HN -0.102 nan 8.280 nan 0.000 0.433 13 P HA 0.237 nan 4.420 nan 0.000 0.274 13 P C -1.403 175.852 177.300 -0.074 0.000 1.504 13 P CA -0.255 62.792 63.100 -0.088 0.000 1.011 13 P CB 0.194 31.813 31.700 -0.135 0.000 1.366 14 N N 1.491 120.253 118.700 0.103 0.000 2.739 14 N HA 0.030 4.770 4.740 -0.000 0.000 0.266 14 N C 1.668 177.196 175.510 0.029 0.000 1.168 14 N CA -0.101 53.015 53.050 0.110 0.000 1.055 14 N CB 0.116 38.689 38.487 0.144 0.000 1.393 14 N HN 0.371 nan 8.380 nan 0.000 0.514 15 T N -1.917 112.629 114.554 -0.013 0.000 2.881 15 T HA -0.224 4.126 4.350 -0.000 0.000 0.270 15 T C 1.359 176.040 174.700 -0.031 0.000 1.068 15 T CA 1.121 63.192 62.100 -0.048 0.000 1.131 15 T CB -0.129 68.703 68.868 -0.062 0.000 0.871 15 T HN 0.479 nan 8.240 nan 0.000 0.479 16 D N 2.383 122.779 120.400 -0.007 0.000 2.350 16 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 16 D C 1.595 177.887 176.300 -0.013 0.000 0.968 16 D CA 0.806 54.803 54.000 -0.006 0.000 0.894 16 D CB -0.417 40.389 40.800 0.009 0.000 0.909 16 D HN 0.801 nan 8.370 nan 0.000 0.520 17 I N -5.171 115.391 120.570 -0.014 0.000 3.707 17 I HA 0.582 4.752 4.170 -0.000 0.000 0.330 17 I C 0.911 177.000 176.117 -0.046 0.000 1.572 17 I CA -0.341 60.942 61.300 -0.027 0.000 1.104 17 I CB 0.891 38.879 38.000 -0.019 0.000 1.240 17 I HN -0.005 nan 8.210 nan 0.000 0.475 18 G N 0.636 109.402 108.800 -0.057 0.000 2.148 18 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.203 18 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.203 18 G C -0.497 174.328 174.900 -0.125 0.000 0.993 18 G CA -0.279 44.771 45.100 -0.084 0.000 0.661 18 G HN 0.444 nan 8.290 nan 0.000 0.518 19 D N 2.189 122.519 120.400 -0.116 0.000 2.351 19 D HA 0.445 5.085 4.640 -0.000 0.000 0.251 19 D C -1.436 174.674 176.300 -0.316 0.000 1.137 19 D CA -1.052 52.826 54.000 -0.205 0.000 0.879 19 D CB 1.304 42.094 40.800 -0.016 0.000 1.181 19 D HN 0.189 nan 8.370 nan 0.000 0.448 20 P HA -0.048 nan 4.420 nan 0.000 0.264 20 P C 0.091 176.994 177.300 -0.661 0.000 1.179 20 P CA -0.097 62.585 63.100 -0.698 0.000 0.763 20 P CB 0.367 31.450 31.700 -1.029 0.000 0.806 21 S N 1.831 117.191 115.700 -0.566 0.000 3.120 21 S HA 0.146 4.616 4.470 -0.000 0.000 0.259 21 S C -0.005 174.485 174.600 -0.183 0.000 1.191 21 S CA -0.289 57.737 58.200 -0.290 0.000 1.257 21 S CB -1.537 61.573 63.200 -0.149 0.000 0.964 21 S HN 0.479 nan 8.310 nan 0.000 0.473 22 Y N -4.640 115.692 120.300 0.053 0.000 2.624 22 Y HA 0.703 5.253 4.550 -0.000 0.000 0.334 22 Y C -3.480 172.566 175.900 0.242 0.000 1.155 22 Y CA -3.703 54.450 58.100 0.088 0.000 1.046 22 Y CB -0.332 38.171 38.460 0.071 0.000 1.316 22 Y HN -0.145 nan 8.280 nan 0.000 0.457 23 P HA 0.030 nan 4.420 nan 0.000 0.259 23 P C -0.775 176.915 177.300 0.650 0.000 1.163 23 P CA 1.237 64.574 63.100 0.394 0.000 0.760 23 P CB -0.055 31.745 31.700 0.166 0.000 0.762 24 H N 2.295 121.677 119.070 0.520 0.000 3.046 24 H HA 0.507 5.063 4.556 -0.000 0.000 0.361 24 H C -0.498 174.976 175.328 0.242 0.000 1.235 24 H CA -1.210 55.092 56.048 0.423 0.000 1.146 24 H CB 0.944 30.904 29.762 0.330 0.000 1.859 24 H HN 0.259 nan 8.280 nan 0.000 0.548 25 I N -0.229 120.458 120.570 0.195 0.000 2.566 25 I HA 0.850 5.020 4.170 -0.000 0.000 0.303 25 I C -0.050 176.156 176.117 0.148 0.000 0.983 25 I CA -0.704 60.589 61.300 -0.012 0.000 1.235 25 I CB 1.814 39.718 38.000 -0.160 0.000 1.386 25 I HN 0.742 nan 8.210 nan 0.000 0.494 26 G N 4.860 113.726 108.800 0.111 0.000 2.692 26 G HA2 0.648 4.608 3.960 -0.000 0.000 0.291 26 G HA3 0.648 4.608 3.960 -0.000 0.000 0.291 26 G C -1.441 173.507 174.900 0.080 0.000 1.423 26 G CA -0.822 44.349 45.100 0.118 0.000 0.843 26 G HN 0.632 nan 8.290 nan 0.000 0.486 27 I N 1.505 122.094 120.570 0.031 0.000 2.355 27 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 27 I C -1.088 175.010 176.117 -0.032 0.000 0.999 27 I CA -0.758 60.557 61.300 0.025 0.000 1.163 27 I CB 1.840 39.840 38.000 -0.001 0.000 1.316 27 I HN 0.231 nan 8.210 nan 0.000 0.454 28 D N 7.667 128.103 120.400 0.061 0.000 2.193 28 D HA 0.435 5.075 4.640 -0.000 0.000 0.244 28 D C -0.274 176.089 176.300 0.105 0.000 1.064 28 D CA -0.179 53.860 54.000 0.064 0.000 0.845 28 D CB 2.396 43.325 40.800 0.215 0.000 1.148 28 D HN 0.168 nan 8.370 nan 0.000 0.464 29 I N 2.485 123.086 120.570 0.050 0.000 2.502 29 I HA 0.143 4.313 4.170 -0.000 0.000 0.276 29 I C 0.886 177.068 176.117 0.109 0.000 1.057 29 I CA -0.364 60.997 61.300 0.101 0.000 1.163 29 I CB 0.595 38.651 38.000 0.095 0.000 1.288 29 I HN 0.497 nan 8.210 nan 0.000 0.479 30 K N 1.100 121.625 120.400 0.208 0.000 3.584 30 K HA -0.189 4.131 4.320 -0.000 0.000 0.300 30 K C 0.466 177.171 176.600 0.175 0.000 1.285 30 K CA 1.391 57.817 56.287 0.231 0.000 1.008 30 K CB -0.618 31.959 32.500 0.128 0.000 1.271 30 K HN 0.598 nan 8.250 nan 0.000 0.447 31 S N -0.584 115.072 115.700 -0.074 0.000 2.570 31 S HA 0.434 4.904 4.470 -0.000 0.000 0.286 31 S C 0.364 174.342 174.600 -1.037 0.000 1.099 31 S CA -0.350 57.559 58.200 -0.484 0.000 0.913 31 S CB 2.359 65.411 63.200 -0.247 0.000 1.085 31 S HN 0.080 nan 8.310 nan 0.000 0.480 32 V N 3.443 122.549 119.914 -1.347 0.000 2.871 32 V HA 0.222 4.342 4.120 -0.000 0.000 0.256 32 V C 0.902 176.772 176.094 -0.372 0.000 1.082 32 V CA 1.117 62.836 62.300 -0.968 0.000 1.105 32 V CB -0.510 30.937 31.823 -0.626 0.000 0.713 32 V HN 0.760 nan 8.190 nan 0.000 0.473 33 R N 1.794 122.113 120.500 -0.302 0.000 2.351 33 R HA 0.217 4.557 4.340 -0.000 0.000 0.321 33 R C 0.498 176.702 176.300 -0.158 0.000 1.182 33 R CA -0.041 55.954 56.100 -0.174 0.000 1.011 33 R CB 0.148 30.363 30.300 -0.141 0.000 1.048 33 R HN 0.405 nan 8.270 nan 0.000 0.490 34 S N 2.707 118.336 115.700 -0.119 0.000 2.558 34 S HA -0.032 4.438 4.470 -0.000 0.000 0.291 34 S C 1.162 175.669 174.600 -0.156 0.000 1.306 34 S CA -0.322 57.812 58.200 -0.109 0.000 1.056 34 S CB 0.753 63.928 63.200 -0.041 0.000 0.836 34 S HN 0.470 nan 8.310 nan 0.000 0.504 35 K N 0.788 121.039 120.400 -0.248 0.000 2.288 35 K HA 0.106 4.426 4.320 -0.000 0.000 0.201 35 K C 0.383 176.792 176.600 -0.318 0.000 1.048 35 K CA 0.885 56.942 56.287 -0.383 0.000 0.956 35 K CB -0.134 31.845 32.500 -0.867 0.000 0.746 35 K HN 0.517 nan 8.250 nan 0.000 0.461 36 K N -0.031 120.235 120.400 -0.222 0.000 2.589 36 K HA 0.141 4.461 4.320 -0.000 0.000 0.265 36 K C -1.250 175.338 176.600 -0.019 0.000 0.935 36 K CA -0.251 55.985 56.287 -0.084 0.000 0.850 36 K CB 1.260 33.737 32.500 -0.038 0.000 1.372 36 K HN 0.040 nan 8.250 nan 0.000 0.420 37 T N -0.343 114.227 114.554 0.026 0.000 2.716 37 T HA 0.969 5.319 4.350 -0.000 0.000 0.286 37 T C -1.066 173.708 174.700 0.124 0.000 1.052 37 T CA -0.603 61.545 62.100 0.080 0.000 1.024 37 T CB 1.637 70.524 68.868 0.032 0.000 1.349 37 T HN 0.867 nan 8.240 nan 0.000 0.525 38 A N 0.448 123.384 122.820 0.194 0.000 2.577 38 A HA 0.694 5.014 4.320 -0.000 0.000 0.297 38 A C -0.766 176.985 177.584 0.279 0.000 1.060 38 A CA -0.961 51.191 52.037 0.192 0.000 0.697 38 A CB 1.370 20.448 19.000 0.131 0.000 1.281 38 A HN 1.017 nan 8.150 nan 0.000 0.402 39 K N 0.581 121.077 120.400 0.161 0.000 2.436 39 K HA 0.246 4.566 4.320 -0.000 0.000 0.275 39 K C -1.141 175.593 176.600 0.223 0.000 0.999 39 K CA 0.220 56.508 56.287 0.003 0.000 0.980 39 K CB 0.454 32.671 32.500 -0.472 0.000 0.919 39 K HN 0.646 nan 8.250 nan 0.000 0.484 40 W N 4.391 125.734 121.300 0.071 0.000 2.715 40 W HA 0.297 4.957 4.660 -0.000 0.000 0.331 40 W C -1.291 175.287 176.519 0.099 0.000 1.031 40 W CA -1.060 56.348 57.345 0.105 0.000 1.237 40 W CB 0.673 30.217 29.460 0.140 0.000 1.378 40 W HN 0.577 nan 8.180 nan 0.000 0.454 41 N N 6.462 125.122 118.700 -0.066 0.000 2.807 41 N HA 0.035 4.775 4.740 -0.000 0.000 0.259 41 N C 0.417 175.583 175.510 -0.572 0.000 1.149 41 N CA -0.399 52.505 53.050 -0.243 0.000 1.042 41 N CB 0.359 38.792 38.487 -0.090 0.000 1.367 41 N HN 0.218 nan 8.380 nan 0.000 0.516 42 M N 2.021 121.051 119.600 -0.950 0.000 2.338 42 M HA -0.079 4.401 4.480 -0.000 0.000 0.360 42 M C -0.177 175.820 176.300 -0.505 0.000 1.547 42 M CA 0.930 55.598 55.300 -1.054 0.000 1.001 42 M CB -0.048 32.003 32.600 -0.915 0.000 2.008 42 M HN 0.447 nan 8.290 nan 0.000 0.464 43 Q N 4.250 123.752 119.800 -0.498 0.000 2.636 43 Q HA 0.166 4.506 4.340 -0.000 0.000 0.233 43 Q C -0.512 175.296 176.000 -0.319 0.000 1.143 43 Q CA -0.390 55.055 55.803 -0.597 0.000 0.969 43 Q CB 0.276 28.252 28.738 -1.270 0.000 1.185 43 Q HN 0.679 nan 8.270 nan 0.000 0.546 44 N N 1.110 119.707 118.700 -0.172 0.000 2.301 44 N HA -0.044 4.696 4.740 -0.000 0.000 0.267 44 N C 0.898 176.378 175.510 -0.050 0.000 1.304 44 N CA 2.021 55.036 53.050 -0.058 0.000 0.851 44 N CB 0.364 38.825 38.487 -0.043 0.000 1.070 44 N HN 0.717 nan 8.380 nan 0.000 0.483 45 G N 2.410 111.216 108.800 0.010 0.000 2.234 45 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 45 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 45 G C -0.201 174.706 174.900 0.011 0.000 0.997 45 G CA 0.042 45.150 45.100 0.012 0.000 0.623 45 G HN 0.630 nan 8.290 nan 0.000 0.514 46 K N 0.704 121.097 120.400 -0.011 0.000 2.110 46 K HA 0.621 4.941 4.320 -0.000 0.000 0.263 46 K C 0.250 176.944 176.600 0.157 0.000 0.975 46 K CA -0.612 55.686 56.287 0.019 0.000 0.895 46 K CB 2.379 34.795 32.500 -0.140 0.000 1.060 46 K HN 0.112 nan 8.250 nan 0.000 0.448 47 V N 2.089 122.058 119.914 0.093 0.000 2.455 47 V HA 0.268 4.388 4.120 -0.000 0.000 0.273 47 V C 0.910 176.890 176.094 -0.190 0.000 1.045 47 V CA -0.383 61.886 62.300 -0.052 0.000 0.976 47 V CB 0.802 32.600 31.823 -0.041 0.000 0.993 47 V HN 0.882 nan 8.190 nan 0.000 0.475 48 G N 3.431 111.730 108.800 -0.836 0.000 2.601 48 G HA2 0.718 4.678 3.960 -0.000 0.000 0.317 48 G HA3 0.718 4.678 3.960 -0.000 0.000 0.317 48 G C -0.691 173.641 174.900 -0.946 0.000 1.246 48 G CA -0.501 43.854 45.100 -1.241 0.000 1.012 48 G HN 0.586 nan 8.290 nan 0.000 0.494 49 T N -0.250 114.000 114.554 -0.507 0.000 2.991 49 T HA 0.629 4.979 4.350 -0.000 0.000 0.303 49 T C -0.510 173.983 174.700 -0.345 0.000 1.015 49 T CA -0.143 61.748 62.100 -0.348 0.000 1.007 49 T CB 1.601 70.289 68.868 -0.301 0.000 1.034 49 T HN 0.969 nan 8.240 nan 0.000 0.446 50 A N 3.110 125.586 122.820 -0.574 0.000 2.318 50 A HA 0.731 5.051 4.320 -0.000 0.000 0.317 50 A C -0.790 176.442 177.584 -0.586 0.000 1.159 50 A CA -0.754 50.915 52.037 -0.614 0.000 0.799 50 A CB 0.710 19.147 19.000 -0.937 0.000 1.194 50 A HN 0.887 nan 8.150 nan 0.000 0.479 51 H N 2.378 121.344 119.070 -0.174 0.000 2.511 51 H HA 0.476 5.032 4.556 -0.000 0.000 0.328 51 H C -1.103 174.193 175.328 -0.053 0.000 1.044 51 H CA -0.224 55.770 56.048 -0.091 0.000 1.212 51 H CB 1.526 31.250 29.762 -0.063 0.000 1.428 51 H HN 0.497 nan 8.280 nan 0.000 0.483 52 I N 4.298 124.917 120.570 0.083 0.000 2.460 52 I HA 0.312 4.482 4.170 -0.000 0.000 0.298 52 I C 0.087 176.257 176.117 0.089 0.000 0.989 52 I CA -0.218 61.141 61.300 0.098 0.000 1.173 52 I CB 1.430 39.489 38.000 0.098 0.000 1.338 52 I HN 0.377 nan 8.210 nan 0.000 0.456 53 I N 5.533 126.127 120.570 0.039 0.000 2.802 53 I HA 0.485 4.655 4.170 -0.000 0.000 0.298 53 I C -1.479 174.536 176.117 -0.169 0.000 1.176 53 I CA -0.905 60.344 61.300 -0.084 0.000 1.025 53 I CB 2.300 40.250 38.000 -0.082 0.000 1.243 53 I HN 0.440 nan 8.210 nan 0.000 0.424 54 Y N 4.562 124.524 120.300 -0.563 0.000 2.558 54 Y HA 0.547 5.097 4.550 -0.000 0.000 0.333 54 Y C -1.752 173.886 175.900 -0.437 0.000 1.125 54 Y CA -0.919 56.831 58.100 -0.582 0.000 1.039 54 Y CB 1.998 39.846 38.460 -1.019 0.000 1.331 54 Y HN 0.776 nan 8.280 nan 0.000 0.456 55 N N 0.183 118.201 118.700 -1.137 0.000 2.367 55 N HA 0.329 5.069 4.740 -0.000 0.000 0.278 55 N C -0.806 174.185 175.510 -0.865 0.000 1.117 55 N CA -0.264 52.339 53.050 -0.745 0.000 0.867 55 N CB 1.821 40.072 38.487 -0.394 0.000 1.649 55 N HN 0.436 nan 8.380 nan 0.000 0.479 56 S N 0.079 115.513 115.700 -0.443 0.000 2.561 56 S HA -0.007 4.463 4.470 -0.000 0.000 0.225 56 S C 1.154 175.647 174.600 -0.178 0.000 0.977 56 S CA 0.503 58.557 58.200 -0.243 0.000 0.926 56 S CB -0.335 62.859 63.200 -0.009 0.000 0.769 56 S HN 0.388 nan 8.310 nan 0.000 0.533 57 V N 1.866 121.664 119.914 -0.192 0.000 2.302 57 V HA 0.110 4.230 4.120 -0.000 0.000 0.243 57 V C 2.849 178.857 176.094 -0.143 0.000 1.036 57 V CA 1.744 63.964 62.300 -0.133 0.000 1.020 57 V CB -1.485 30.269 31.823 -0.115 0.000 0.657 57 V HN 0.608 nan 8.190 nan 0.000 0.453 58 G N -1.124 107.561 108.800 -0.192 0.000 2.464 58 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 58 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 58 G C 0.819 175.624 174.900 -0.158 0.000 1.138 58 G CA 0.389 45.390 45.100 -0.165 0.000 0.793 58 G HN 0.536 nan 8.290 nan 0.000 0.539 59 K N -0.683 119.579 120.400 -0.230 0.000 3.148 59 K HA -0.208 4.112 4.320 -0.000 0.000 0.267 59 K C 0.095 176.690 176.600 -0.008 0.000 0.996 59 K CA 0.594 56.817 56.287 -0.106 0.000 0.737 59 K CB -0.932 31.552 32.500 -0.027 0.000 1.308 59 K HN 0.510 nan 8.250 nan 0.000 0.470 60 R N 1.490 121.957 120.500 -0.055 0.000 2.500 60 R HA 0.255 4.595 4.340 -0.000 0.000 0.299 60 R C -1.242 175.139 176.300 0.135 0.000 1.038 60 R CA -0.880 55.242 56.100 0.036 0.000 0.903 60 R CB 0.874 31.156 30.300 -0.030 0.000 1.177 60 R HN 0.128 nan 8.270 nan 0.000 0.455 61 L N 3.457 124.850 121.223 0.283 0.000 2.319 61 L HA 0.443 4.783 4.340 -0.000 0.000 0.280 61 L C -1.154 175.827 176.870 0.186 0.000 1.099 61 L CA 0.603 55.618 54.840 0.292 0.000 0.828 61 L CB 1.480 43.718 42.059 0.298 0.000 1.150 61 L HN 0.602 nan 8.230 nan 0.000 0.442 62 S N 3.613 119.389 115.700 0.126 0.000 2.568 62 S HA 0.986 5.455 4.470 -0.000 0.000 0.293 62 S C -0.832 173.823 174.600 0.091 0.000 1.089 62 S CA -0.379 57.877 58.200 0.093 0.000 0.945 62 S CB 1.832 65.059 63.200 0.045 0.000 1.077 62 S HN 0.992 nan 8.310 nan 0.000 0.485 63 A N 1.159 124.025 122.820 0.077 0.000 2.515 63 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 63 A C -1.418 176.186 177.584 0.032 0.000 1.059 63 A CA -0.775 51.298 52.037 0.060 0.000 0.698 63 A CB 1.285 20.323 19.000 0.063 0.000 1.289 63 A HN 0.805 nan 8.150 nan 0.000 0.404 64 V N 0.396 120.325 119.914 0.025 0.000 2.760 64 V HA 0.690 4.810 4.120 -0.000 0.000 0.309 64 V C -0.630 175.441 176.094 -0.038 0.000 1.077 64 V CA -0.766 61.546 62.300 0.021 0.000 0.910 64 V CB 1.499 33.367 31.823 0.076 0.000 1.008 64 V HN 0.736 nan 8.190 nan 0.000 0.424 65 V N 3.153 123.026 119.914 -0.068 0.000 2.448 65 V HA 0.796 4.916 4.120 -0.000 0.000 0.295 65 V C 0.069 176.175 176.094 0.019 0.000 1.025 65 V CA -0.219 62.021 62.300 -0.099 0.000 0.859 65 V CB 1.765 33.416 31.823 -0.287 0.000 0.988 65 V HN 1.116 nan 8.190 nan 0.000 0.431 66 S N 3.870 119.549 115.700 -0.035 0.000 2.548 66 S HA 0.822 5.292 4.470 -0.000 0.000 0.286 66 S C -1.420 173.110 174.600 -0.117 0.000 1.098 66 S CA -0.777 57.430 58.200 0.012 0.000 0.930 66 S CB 1.655 64.886 63.200 0.051 0.000 1.070 66 S HN 0.408 nan 8.310 nan 0.000 0.480 67 Y N 1.659 122.015 120.300 0.094 0.000 2.446 67 Y HA 0.559 5.109 4.550 -0.000 0.000 0.338 67 Y C -2.211 173.700 175.900 0.018 0.000 1.055 67 Y CA -2.216 55.907 58.100 0.038 0.000 1.101 67 Y CB 1.369 39.858 38.460 0.049 0.000 1.221 67 Y HN 0.513 nan 8.280 nan 0.000 0.460 68 P HA -0.048 nan 4.420 nan 0.000 0.262 68 P C -1.025 176.329 177.300 0.089 0.000 1.199 68 P CA 0.217 63.375 63.100 0.097 0.000 0.763 68 P CB 0.311 32.055 31.700 0.072 0.000 0.790 69 N N 2.346 121.087 118.700 0.069 0.000 2.522 69 N HA -0.140 4.600 4.740 -0.000 0.000 0.281 69 N C 0.725 176.274 175.510 0.066 0.000 1.267 69 N CA 1.752 54.834 53.050 0.054 0.000 0.675 69 N CB -1.628 36.880 38.487 0.036 0.000 0.890 69 N HN 0.933 nan 8.380 nan 0.000 0.542 70 G N 0.772 109.616 108.800 0.073 0.000 2.145 70 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.203 70 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.203 70 G C -1.186 173.776 174.900 0.103 0.000 1.096 70 G CA -0.085 45.059 45.100 0.074 0.000 1.282 70 G HN 0.476 nan 8.290 nan 0.000 0.474 71 D N 1.709 122.195 120.400 0.144 0.000 2.424 71 D HA 0.500 5.140 4.640 -0.000 0.000 0.244 71 D C 0.514 176.925 176.300 0.185 0.000 1.134 71 D CA 1.336 55.436 54.000 0.168 0.000 0.881 71 D CB 1.188 42.119 40.800 0.218 0.000 1.191 71 D HN 0.778 nan 8.370 nan 0.000 0.445 72 S N 0.489 116.279 115.700 0.150 0.000 2.594 72 S HA 0.788 5.258 4.470 -0.000 0.000 0.296 72 S C -0.638 174.049 174.600 0.146 0.000 1.124 72 S CA -1.060 57.225 58.200 0.143 0.000 1.011 72 S CB 1.765 65.021 63.200 0.094 0.000 1.016 72 S HN 0.448 nan 8.310 nan 0.000 0.485 73 A N 2.021 124.946 122.820 0.175 0.000 2.295 73 A HA 0.917 5.237 4.320 -0.000 0.000 0.318 73 A C 0.131 177.758 177.584 0.072 0.000 1.134 73 A CA -0.735 51.389 52.037 0.145 0.000 0.827 73 A CB 1.486 20.619 19.000 0.221 0.000 1.136 73 A HN 0.981 nan 8.150 nan 0.000 0.493 74 T N -0.294 114.298 114.554 0.063 0.000 2.932 74 T HA 0.566 4.916 4.350 -0.000 0.000 0.318 74 T C -1.875 172.858 174.700 0.056 0.000 1.265 74 T CA -0.185 61.944 62.100 0.047 0.000 1.036 74 T CB 1.368 70.263 68.868 0.045 0.000 1.209 74 T HN 1.672 nan 8.240 nan 0.000 0.484 75 V N 2.846 122.795 119.914 0.057 0.000 3.000 75 V HA 0.822 4.942 4.120 -0.000 0.000 0.300 75 V C -1.461 174.689 176.094 0.094 0.000 1.251 75 V CA -0.285 62.061 62.300 0.077 0.000 0.972 75 V CB 2.407 34.277 31.823 0.079 0.000 1.065 75 V HN 1.063 nan 8.190 nan 0.000 0.431 76 S N 4.883 120.653 115.700 0.117 0.000 2.588 76 S HA 0.846 5.316 4.470 -0.000 0.000 0.275 76 S C -1.799 172.940 174.600 0.231 0.000 1.130 76 S CA -0.604 57.682 58.200 0.144 0.000 0.855 76 S CB 2.072 65.327 63.200 0.091 0.000 1.116 76 S HN 1.083 nan 8.310 nan 0.000 0.472 77 Y N 0.988 121.329 120.300 0.068 0.000 2.313 77 Y HA 0.331 4.881 4.550 -0.000 0.000 0.320 77 Y C -1.889 174.058 175.900 0.078 0.000 1.171 77 Y CA -0.929 57.211 58.100 0.066 0.000 1.093 77 Y CB 0.898 39.402 38.460 0.073 0.000 1.224 77 Y HN 0.667 nan 8.280 nan 0.000 0.421 78 D N 4.719 124.920 120.400 -0.332 0.000 2.358 78 D HA 0.432 5.072 4.640 -0.000 0.000 0.258 78 D C -1.014 175.044 176.300 -0.403 0.000 1.223 78 D CA 0.737 54.577 54.000 -0.267 0.000 0.886 78 D CB 1.307 41.981 40.800 -0.210 0.000 1.120 78 D HN 0.327 nan 8.370 nan 0.000 0.482 79 V N 2.399 122.249 119.914 -0.105 0.000 2.969 79 V HA 0.250 4.370 4.120 -0.000 0.000 0.304 79 V C -1.782 174.372 176.094 0.100 0.000 1.192 79 V CA -0.898 61.386 62.300 -0.026 0.000 0.962 79 V CB 2.549 34.439 31.823 0.112 0.000 1.045 79 V HN 0.412 nan 8.190 nan 0.000 0.428 80 D N 4.783 125.214 120.400 0.050 0.000 2.428 80 D HA 0.345 4.985 4.640 -0.000 0.000 0.221 80 D C 0.906 177.211 176.300 0.009 0.000 1.123 80 D CA -0.100 53.939 54.000 0.064 0.000 0.869 80 D CB 1.175 41.971 40.800 -0.006 0.000 1.032 80 D HN 0.525 nan 8.370 nan 0.000 0.506 81 L N 2.560 123.797 121.223 0.025 0.000 2.551 81 L HA -0.029 4.311 4.340 -0.000 0.000 0.228 81 L C 1.265 178.040 176.870 -0.158 0.000 1.153 81 L CA 0.228 55.028 54.840 -0.066 0.000 0.851 81 L CB -0.054 41.911 42.059 -0.155 0.000 0.959 81 L HN 0.355 nan 8.230 nan 0.000 0.451 82 D N 0.796 121.017 120.400 -0.298 0.000 2.116 82 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 82 D C 1.083 176.924 176.300 -0.766 0.000 0.998 82 D CA 1.288 54.789 54.000 -0.832 0.000 0.836 82 D CB -0.315 40.080 40.800 -0.676 0.000 0.951 82 D HN 0.449 nan 8.370 nan 0.000 0.449 83 N N 0.403 118.890 118.700 -0.356 0.000 2.378 83 N HA 0.073 4.813 4.740 -0.000 0.000 0.243 83 N C 0.656 176.109 175.510 -0.095 0.000 1.137 83 N CA 0.040 52.964 53.050 -0.211 0.000 0.862 83 N CB 1.546 39.959 38.487 -0.123 0.000 1.116 83 N HN 0.122 nan 8.380 nan 0.000 0.499 84 V N -0.574 119.293 119.914 -0.078 0.000 3.442 84 V HA 0.201 4.321 4.120 -0.000 0.000 0.205 84 V C 0.845 176.991 176.094 0.087 0.000 1.320 84 V CA 0.118 62.431 62.300 0.021 0.000 1.306 84 V CB 0.297 32.143 31.823 0.039 0.000 1.267 84 V HN 0.092 nan 8.190 nan 0.000 0.538 85 L N 2.871 124.169 121.223 0.125 0.000 2.439 85 L HA 0.360 4.699 4.340 -0.000 0.000 0.261 85 L C -2.162 174.986 176.870 0.464 0.000 1.153 85 L CA -1.481 53.503 54.840 0.241 0.000 0.808 85 L CB 0.619 42.824 42.059 0.244 0.000 1.126 85 L HN 0.190 nan 8.230 nan 0.000 0.460 86 P HA 0.060 nan 4.420 nan 0.000 0.276 86 P C -0.382 177.058 177.300 0.234 0.000 1.244 86 P CA -0.479 62.876 63.100 0.425 0.000 0.801 86 P CB 0.659 32.498 31.700 0.233 0.000 1.006 87 E N 0.672 120.630 120.200 -0.404 0.000 2.347 87 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 87 E C -0.507 175.916 176.600 -0.296 0.000 1.008 87 E CA 0.465 56.381 56.400 -0.807 0.000 0.852 87 E CB -0.169 28.555 29.700 -1.627 0.000 0.783 87 E HN 0.385 nan 8.360 nan 0.000 0.505 88 W N 1.237 122.507 121.300 -0.049 0.000 2.529 88 W HA 0.460 5.120 4.660 -0.000 0.000 0.321 88 W C -0.497 176.037 176.519 0.025 0.000 1.047 88 W CA -0.825 56.525 57.345 0.009 0.000 1.216 88 W CB 1.851 31.271 29.460 -0.067 0.000 1.357 88 W HN -0.101 nan 8.180 nan 0.000 0.489 89 V N 0.217 120.288 119.914 0.260 0.000 3.181 89 V HA 0.674 4.794 4.120 -0.000 0.000 0.308 89 V C -0.715 175.440 176.094 0.101 0.000 1.214 89 V CA -1.840 60.543 62.300 0.139 0.000 1.053 89 V CB 2.106 33.973 31.823 0.073 0.000 1.069 89 V HN 0.562 nan 8.190 nan 0.000 0.441 90 R N 0.221 120.730 120.500 0.014 0.000 2.732 90 R HA 0.844 5.184 4.340 -0.000 0.000 0.278 90 R C -1.094 175.075 176.300 -0.218 0.000 0.976 90 R CA -0.594 55.483 56.100 -0.040 0.000 0.963 90 R CB 2.221 32.504 30.300 -0.029 0.000 1.150 90 R HN 1.002 nan 8.270 nan 0.000 0.478 91 V N -0.892 118.872 119.914 -0.250 0.000 2.513 91 V HA 0.986 5.106 4.120 -0.000 0.000 0.299 91 V C -0.062 175.823 176.094 -0.348 0.000 1.035 91 V CA -0.413 61.597 62.300 -0.483 0.000 0.889 91 V CB 1.532 32.998 31.823 -0.596 0.000 0.988 91 V HN 0.901 nan 8.190 nan 0.000 0.440 92 G N 2.942 111.213 108.800 -0.882 0.000 2.649 92 G HA2 0.662 4.622 3.960 -0.000 0.000 0.290 92 G HA3 0.662 4.622 3.960 -0.000 0.000 0.290 92 G C -1.803 172.659 174.900 -0.729 0.000 1.426 92 G CA -1.049 43.661 45.100 -0.649 0.000 0.794 92 G HN 0.864 nan 8.290 nan 0.000 0.483 93 L N 0.284 121.223 121.223 -0.473 0.000 2.342 93 L HA 0.827 5.167 4.340 -0.000 0.000 0.271 93 L C 0.097 176.916 176.870 -0.085 0.000 1.008 93 L CA -0.900 53.701 54.840 -0.398 0.000 0.818 93 L CB 2.187 43.792 42.059 -0.755 0.000 1.296 93 L HN 0.569 nan 8.230 nan 0.000 0.427 94 S N 0.972 116.618 115.700 -0.091 0.000 2.541 94 S HA 0.932 5.402 4.470 -0.000 0.000 0.271 94 S C -1.575 172.950 174.600 -0.125 0.000 1.133 94 S CA -0.224 57.905 58.200 -0.118 0.000 0.876 94 S CB 2.002 65.067 63.200 -0.225 0.000 1.105 94 S HN 0.834 nan 8.310 nan 0.000 0.470 95 A N 1.833 124.586 122.820 -0.112 0.000 2.605 95 A HA 0.847 5.167 4.320 -0.000 0.000 0.294 95 A C -0.787 176.760 177.584 -0.061 0.000 1.062 95 A CA -0.259 51.734 52.037 -0.072 0.000 0.682 95 A CB 1.236 20.201 19.000 -0.058 0.000 1.278 95 A HN 1.714 nan 8.150 nan 0.000 0.410 96 S N -0.171 115.508 115.700 -0.035 0.000 2.579 96 S HA 0.909 5.379 4.470 -0.000 0.000 0.272 96 S C -0.315 174.277 174.600 -0.014 0.000 1.141 96 S CA 0.129 58.309 58.200 -0.033 0.000 0.843 96 S CB 1.528 64.703 63.200 -0.041 0.000 1.122 96 S HN 2.092 nan 8.310 nan 0.000 0.468 97 T N -1.293 113.249 114.554 -0.020 0.000 2.940 97 T HA 0.929 5.279 4.350 -0.000 0.000 0.288 97 T C 0.533 175.210 174.700 -0.040 0.000 1.045 97 T CA -0.194 61.895 62.100 -0.018 0.000 1.018 97 T CB 1.267 70.129 68.868 -0.010 0.000 1.151 97 T HN 1.266 nan 8.240 nan 0.000 0.529 98 G N -0.494 108.272 108.800 -0.058 0.000 3.418 98 G HA2 0.411 4.371 3.960 -0.000 0.000 0.179 98 G HA3 0.411 4.371 3.960 -0.000 0.000 0.179 98 G C 0.571 175.399 174.900 -0.120 0.000 1.212 98 G CA -0.425 44.625 45.100 -0.083 0.000 0.935 98 G HN 0.710 nan 8.290 nan 0.000 0.716 99 L N -0.476 120.641 121.223 -0.178 0.000 2.027 99 L HA 0.193 4.533 4.340 -0.000 0.000 0.206 99 L C 0.753 177.380 176.870 -0.404 0.000 1.074 99 L CA 0.987 55.641 54.840 -0.310 0.000 0.745 99 L CB -0.200 41.612 42.059 -0.410 0.000 0.898 99 L HN 0.328 nan 8.230 nan 0.000 0.433 100 Y N 0.087 120.266 120.300 -0.202 0.000 2.458 100 Y HA 0.371 4.921 4.550 -0.000 0.000 0.322 100 Y C 0.129 175.969 175.900 -0.100 0.000 1.259 100 Y CA -0.797 57.215 58.100 -0.146 0.000 1.302 100 Y CB 0.877 39.213 38.460 -0.206 0.000 1.314 100 Y HN -0.058 nan 8.280 nan 0.000 0.509 101 K N 0.102 120.582 120.400 0.132 0.000 2.548 101 K HA 0.643 4.963 4.320 -0.000 0.000 0.282 101 K C -1.905 174.750 176.600 0.090 0.000 1.006 101 K CA -0.952 55.380 56.287 0.074 0.000 0.892 101 K CB 2.852 35.373 32.500 0.034 0.000 1.499 101 K HN 0.847 nan 8.250 nan 0.000 0.433 102 E N -0.609 119.635 120.200 0.074 0.000 2.388 102 E HA 0.243 4.593 4.350 -0.000 0.000 0.280 102 E C -1.053 175.591 176.600 0.073 0.000 1.019 102 E CA -1.063 55.388 56.400 0.085 0.000 0.806 102 E CB 1.225 30.991 29.700 0.109 0.000 1.246 102 E HN 0.681 nan 8.360 nan 0.000 0.443 103 T N -0.514 114.087 114.554 0.079 0.000 2.918 103 T HA 0.302 4.652 4.350 -0.000 0.000 0.302 103 T C -0.091 174.669 174.700 0.099 0.000 1.045 103 T CA -0.507 61.638 62.100 0.074 0.000 1.114 103 T CB 0.112 69.024 68.868 0.073 0.000 0.965 103 T HN 0.569 nan 8.240 nan 0.000 0.540 104 N N 1.163 119.910 118.700 0.077 0.000 2.757 104 N HA 0.240 4.980 4.740 -0.000 0.000 0.296 104 N C -1.057 174.497 175.510 0.074 0.000 1.874 104 N CA -0.565 52.538 53.050 0.088 0.000 0.885 104 N CB 0.953 39.462 38.487 0.037 0.000 1.242 104 N HN 0.616 nan 8.380 nan 0.000 0.488 105 T N 0.999 115.623 114.554 0.117 0.000 2.832 105 T HA 0.299 4.649 4.350 -0.000 0.000 0.296 105 T C 0.256 175.036 174.700 0.135 0.000 0.968 105 T CA -0.173 61.979 62.100 0.087 0.000 1.107 105 T CB 1.221 70.147 68.868 0.096 0.000 0.916 105 T HN 0.077 nan 8.240 nan 0.000 0.517 106 I N 4.247 124.843 120.570 0.042 0.000 2.339 106 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 106 I C 0.352 176.576 176.117 0.179 0.000 0.994 106 I CA -0.733 60.633 61.300 0.111 0.000 1.191 106 I CB 1.345 39.301 38.000 -0.074 0.000 1.343 106 I HN 0.523 nan 8.210 nan 0.000 0.458 107 L N 4.473 125.888 121.223 0.322 0.000 2.513 107 L HA 0.151 4.491 4.340 -0.000 0.000 0.222 107 L C 0.826 178.013 176.870 0.528 0.000 1.096 107 L CA 0.601 55.661 54.840 0.367 0.000 0.857 107 L CB -0.291 41.904 42.059 0.227 0.000 1.026 107 L HN 0.813 nan 8.230 nan 0.000 0.469 108 S N -2.894 113.173 115.700 0.611 0.000 2.595 108 S HA 0.529 4.999 4.470 -0.000 0.000 0.270 108 S C -2.202 172.854 174.600 0.760 0.000 1.145 108 S CA -0.817 57.730 58.200 0.577 0.000 0.825 108 S CB 1.362 64.757 63.200 0.326 0.000 1.107 108 S HN 0.061 nan 8.310 nan 0.000 0.461 109 W N 2.012 123.612 121.300 0.500 0.000 3.800 109 W HA 0.684 5.344 4.660 -0.000 0.000 0.299 109 W C -1.467 175.303 176.519 0.417 0.000 1.231 109 W CA 0.149 57.828 57.345 0.557 0.000 1.232 109 W CB 1.444 31.360 29.460 0.759 0.000 1.291 109 W HN 1.509 nan 8.180 nan 0.000 0.514 110 S N 4.563 120.413 115.700 0.249 0.000 2.556 110 S HA 0.879 5.349 4.470 -0.000 0.000 0.271 110 S C -1.825 172.601 174.600 -0.290 0.000 1.135 110 S CA -0.640 57.426 58.200 -0.222 0.000 0.858 110 S CB 2.610 65.769 63.200 -0.069 0.000 1.114 110 S HN 0.743 nan 8.310 nan 0.000 0.468 111 F N 0.583 120.002 119.950 -0.884 0.000 2.608 111 F HA 0.725 5.252 4.527 -0.000 0.000 0.309 111 F C -1.310 174.246 175.800 -0.407 0.000 1.103 111 F CA 0.018 57.603 58.000 -0.692 0.000 0.954 111 F CB 2.270 40.574 39.000 -1.161 0.000 1.267 111 F HN 0.774 nan 8.300 nan 0.000 0.444 112 T N 3.360 117.387 114.554 -0.879 0.000 2.991 112 T HA 0.488 4.838 4.350 -0.000 0.000 0.303 112 T C -1.491 172.811 174.700 -0.663 0.000 1.015 112 T CA -0.708 61.062 62.100 -0.549 0.000 1.007 112 T CB 1.451 70.109 68.868 -0.350 0.000 1.034 112 T HN 0.630 nan 8.240 nan 0.000 0.446 113 S N 3.220 118.689 115.700 -0.385 0.000 2.500 113 S HA 0.711 5.181 4.470 -0.000 0.000 0.301 113 S C -1.285 173.283 174.600 -0.054 0.000 1.092 113 S CA -0.817 57.288 58.200 -0.159 0.000 1.030 113 S CB 0.598 63.825 63.200 0.044 0.000 1.031 113 S HN 0.523 nan 8.310 nan 0.000 0.483 114 K N 3.917 124.303 120.400 -0.024 0.000 2.427 114 K HA 0.460 4.780 4.320 -0.000 0.000 0.252 114 K C -1.366 175.230 176.600 -0.006 0.000 0.931 114 K CA -0.660 55.614 56.287 -0.022 0.000 0.793 114 K CB 1.995 34.468 32.500 -0.045 0.000 1.211 114 K HN 0.593 nan 8.250 nan 0.000 0.426 115 L N 3.728 124.941 121.223 -0.018 0.000 2.301 115 L HA 0.362 4.702 4.340 -0.000 0.000 0.278 115 L C -0.344 176.516 176.870 -0.016 0.000 1.022 115 L CA -0.551 54.270 54.840 -0.032 0.000 0.854 115 L CB 0.899 42.904 42.059 -0.089 0.000 1.226 115 L HN 0.350 nan 8.230 nan 0.000 0.429 116 K N 2.012 122.406 120.400 -0.009 0.000 2.182 116 K HA 0.574 4.894 4.320 -0.000 0.000 0.262 116 K C -0.402 176.199 176.600 0.002 0.000 0.957 116 K CA -0.497 55.790 56.287 0.000 0.000 0.842 116 K CB 2.544 35.044 32.500 0.001 0.000 1.099 116 K HN 0.410 nan 8.250 nan 0.000 0.438 117 S N 1.106 116.809 115.700 0.005 0.000 2.869 117 S HA 0.168 4.638 4.470 -0.000 0.000 0.237 117 S C 0.783 175.385 174.600 0.003 0.000 1.077 117 S CA -0.520 57.683 58.200 0.004 0.000 1.140 117 S CB 0.283 63.485 63.200 0.004 0.000 1.187 117 S HN 0.779 nan 8.310 nan 0.000 0.571 118 N N 1.166 119.863 118.700 -0.004 0.000 2.218 118 N HA 0.143 4.883 4.740 -0.000 0.000 0.231 118 N C -0.126 175.363 175.510 -0.036 0.000 1.036 118 N CA 0.453 53.496 53.050 -0.012 0.000 1.139 118 N CB -1.117 37.363 38.487 -0.013 0.000 1.456 118 N HN 0.365 nan 8.380 nan 0.000 0.608 119 S N -0.363 115.310 115.700 -0.045 0.000 3.367 119 S HA -0.168 4.302 4.470 -0.000 0.000 0.375 119 S C -0.652 173.865 174.600 -0.138 0.000 0.962 119 S CA 1.007 59.166 58.200 -0.068 0.000 1.229 119 S CB -2.540 60.632 63.200 -0.047 0.000 0.905 119 S HN 0.616 nan 8.310 nan 0.000 0.482 120 T N 1.152 115.602 114.554 -0.174 0.000 3.429 120 T HA -0.207 4.143 4.350 -0.000 0.000 0.417 120 T C 0.188 174.475 174.700 -0.688 0.000 0.767 120 T CA 1.267 63.138 62.100 -0.382 0.000 2.141 120 T CB -1.801 66.832 68.868 -0.390 0.000 1.699 120 T HN 1.767 nan 8.240 nan 0.000 0.685 121 H N -1.055 118.006 119.070 -0.016 0.000 2.506 121 H HA -0.076 4.480 4.556 -0.000 0.000 0.323 121 H C -0.300 175.017 175.328 -0.018 0.000 1.076 121 H CA 1.279 57.315 56.048 -0.020 0.000 1.108 121 H CB -1.243 28.504 29.762 -0.025 0.000 1.569 121 H HN 0.546 nan 8.280 nan 0.000 0.399 122 E N 0.614 120.822 120.200 0.013 0.000 2.212 122 E HA 0.698 5.048 4.350 -0.000 0.000 0.270 122 E C 0.333 176.949 176.600 0.028 0.000 0.956 122 E CA -0.335 56.078 56.400 0.022 0.000 0.825 122 E CB 1.982 31.668 29.700 -0.024 0.000 1.167 122 E HN 0.575 nan 8.360 nan 0.000 0.400 123 T N 1.006 115.577 114.554 0.030 0.000 2.865 123 T HA 0.581 4.931 4.350 -0.000 0.000 0.294 123 T C -0.583 174.131 174.700 0.023 0.000 1.119 123 T CA -0.987 61.126 62.100 0.022 0.000 1.007 123 T CB 1.196 70.076 68.868 0.020 0.000 1.225 123 T HN 0.162 nan 8.240 nan 0.000 0.515 124 N N -0.012 118.699 118.700 0.018 0.000 2.269 124 N HA 0.806 5.546 4.740 -0.000 0.000 0.304 124 N C -1.327 174.198 175.510 0.026 0.000 1.072 124 N CA -0.574 52.495 53.050 0.032 0.000 0.802 124 N CB 2.010 40.521 38.487 0.040 0.000 1.348 124 N HN 0.993 nan 8.380 nan 0.000 0.484 125 A N 0.916 123.761 122.820 0.043 0.000 2.486 125 A HA 0.757 5.077 4.320 -0.000 0.000 0.300 125 A C -1.781 175.849 177.584 0.075 0.000 1.048 125 A CA -0.481 51.576 52.037 0.033 0.000 0.696 125 A CB 1.063 20.066 19.000 0.005 0.000 1.278 125 A HN 0.555 nan 8.150 nan 0.000 0.405 126 L N 1.327 122.600 121.223 0.083 0.000 2.370 126 L HA 0.905 5.245 4.340 -0.000 0.000 0.266 126 L C -1.069 175.863 176.870 0.103 0.000 1.002 126 L CA -0.171 54.751 54.840 0.137 0.000 0.818 126 L CB 2.151 44.346 42.059 0.227 0.000 1.325 126 L HN 0.935 nan 8.230 nan 0.000 0.418 127 H N 3.481 122.523 119.070 -0.046 0.000 3.026 127 H HA 0.635 5.191 4.556 -0.000 0.000 0.352 127 H C -1.856 173.386 175.328 -0.142 0.000 1.090 127 H CA -0.747 55.195 56.048 -0.177 0.000 1.268 127 H CB 1.226 30.896 29.762 -0.154 0.000 1.816 127 H HN 0.510 nan 8.280 nan 0.000 0.518 128 F N 2.990 122.462 119.950 -0.797 0.000 2.599 128 F HA 0.668 5.195 4.527 -0.000 0.000 0.311 128 F C -1.479 173.683 175.800 -1.063 0.000 1.076 128 F CA -1.311 56.101 58.000 -0.980 0.000 0.937 128 F CB 1.904 40.233 39.000 -1.119 0.000 1.282 128 F HN 0.549 nan 8.300 nan 0.000 0.460 129 M N 3.976 123.171 119.600 -0.675 0.000 2.182 129 M HA 0.517 4.997 4.480 -0.000 0.000 0.266 129 M C -2.490 173.545 176.300 -0.441 0.000 0.989 129 M CA -0.318 54.702 55.300 -0.467 0.000 1.003 129 M CB 1.282 33.695 32.600 -0.311 0.000 1.812 129 M HN 0.660 nan 8.290 nan 0.000 0.472 130 F N 3.794 123.726 119.950 -0.031 0.000 2.391 130 F HA 0.404 4.931 4.527 -0.000 0.000 0.359 130 F C 0.838 176.525 175.800 -0.187 0.000 1.122 130 F CA -0.535 57.337 58.000 -0.214 0.000 1.120 130 F CB 0.575 39.262 39.000 -0.523 0.000 1.142 130 F HN 0.575 nan 8.300 nan 0.000 0.483 131 N N 2.842 121.541 118.700 -0.003 0.000 2.279 131 N HA 0.084 4.824 4.740 -0.000 0.000 0.226 131 N C -0.764 174.747 175.510 0.003 0.000 1.126 131 N CA 0.171 53.238 53.050 0.028 0.000 0.846 131 N CB 0.337 38.848 38.487 0.039 0.000 1.050 131 N HN 0.695 nan 8.380 nan 0.000 0.502 132 Q N -0.290 119.425 119.800 -0.141 0.000 2.844 132 Q HA 0.096 4.436 4.340 -0.000 0.000 0.230 132 Q C -1.871 173.978 176.000 -0.252 0.000 1.005 132 Q CA -0.385 55.382 55.803 -0.059 0.000 1.020 132 Q CB 0.360 29.112 28.738 0.022 0.000 1.920 132 Q HN -0.025 nan 8.270 nan 0.000 0.488 133 F N 1.159 121.176 119.950 0.111 0.000 2.436 133 F HA 0.498 5.025 4.527 -0.000 0.000 0.340 133 F C 0.776 176.601 175.800 0.043 0.000 1.113 133 F CA -0.397 57.635 58.000 0.054 0.000 1.022 133 F CB 2.057 41.061 39.000 0.007 0.000 1.128 133 F HN 0.387 nan 8.300 nan 0.000 0.466 134 S N 2.061 117.859 115.700 0.163 0.000 2.614 134 S HA 0.159 4.629 4.470 -0.000 0.000 0.265 134 S C 1.270 175.930 174.600 0.100 0.000 1.303 134 S CA -0.508 57.757 58.200 0.110 0.000 1.000 134 S CB 1.115 64.362 63.200 0.079 0.000 0.935 134 S HN 0.814 nan 8.310 nan 0.000 0.551 135 K N 0.430 120.871 120.400 0.069 0.000 2.288 135 K HA -0.004 4.316 4.320 -0.000 0.000 0.201 135 K C -0.246 176.376 176.600 0.038 0.000 1.048 135 K CA 1.077 57.394 56.287 0.051 0.000 0.956 135 K CB 0.088 32.611 32.500 0.039 0.000 0.746 135 K HN 0.590 nan 8.250 nan 0.000 0.461 136 D N 0.878 121.301 120.400 0.038 0.000 2.434 136 D HA 0.059 4.699 4.640 -0.000 0.000 0.275 136 D C -1.502 174.815 176.300 0.029 0.000 1.172 136 D CA -0.377 53.638 54.000 0.026 0.000 0.916 136 D CB 0.931 41.741 40.800 0.017 0.000 1.041 136 D HN -0.063 nan 8.370 nan 0.000 0.501 137 Q N 2.487 122.307 119.800 0.034 0.000 2.566 137 Q HA 0.205 4.545 4.340 -0.000 0.000 0.221 137 Q C 0.732 176.742 176.000 0.017 0.000 1.195 137 Q CA -0.089 55.736 55.803 0.037 0.000 0.967 137 Q CB 0.603 29.367 28.738 0.044 0.000 1.337 137 Q HN 0.223 nan 8.270 nan 0.000 0.553 138 K N 1.278 121.673 120.400 -0.008 0.000 2.442 138 K HA -0.096 4.224 4.320 -0.000 0.000 0.198 138 K C 0.010 176.531 176.600 -0.133 0.000 1.042 138 K CA 1.149 57.398 56.287 -0.063 0.000 0.958 138 K CB 0.418 32.858 32.500 -0.100 0.000 0.766 138 K HN 0.582 nan 8.250 nan 0.000 0.474 139 D N -0.078 120.281 120.400 -0.069 0.000 2.368 139 D HA 0.043 4.683 4.640 -0.000 0.000 0.218 139 D C 0.200 176.497 176.300 -0.005 0.000 1.112 139 D CA -0.049 53.877 54.000 -0.123 0.000 0.834 139 D CB 0.032 40.780 40.800 -0.088 0.000 0.953 139 D HN 0.008 nan 8.370 nan 0.000 0.505 140 L N 0.613 121.872 121.223 0.060 0.000 2.334 140 L HA 0.473 4.813 4.340 -0.000 0.000 0.276 140 L C -0.090 176.832 176.870 0.087 0.000 1.014 140 L CA -1.105 53.781 54.840 0.077 0.000 0.815 140 L CB 2.473 44.555 42.059 0.038 0.000 1.268 140 L HN -0.195 nan 8.230 nan 0.000 0.428 141 I N 4.213 124.809 120.570 0.044 0.000 2.301 141 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 141 I C -0.259 175.857 176.117 -0.003 0.000 1.046 141 I CA -0.190 61.105 61.300 -0.009 0.000 1.282 141 I CB 0.750 38.694 38.000 -0.092 0.000 1.409 141 I HN 0.312 nan 8.210 nan 0.000 0.484 142 L N 7.397 128.615 121.223 -0.009 0.000 2.289 142 L HA 0.454 4.794 4.340 -0.000 0.000 0.285 142 L C -0.213 176.637 176.870 -0.033 0.000 1.049 142 L CA -0.461 54.364 54.840 -0.026 0.000 0.804 142 L CB 0.914 42.954 42.059 -0.031 0.000 1.195 142 L HN 0.569 nan 8.230 nan 0.000 0.428 143 Q N 1.653 121.428 119.800 -0.041 0.000 2.375 143 Q HA 0.619 4.959 4.340 -0.000 0.000 0.271 143 Q C 0.328 176.293 176.000 -0.058 0.000 1.074 143 Q CA -0.228 55.545 55.803 -0.049 0.000 0.808 143 Q CB 2.633 31.340 28.738 -0.052 0.000 1.327 143 Q HN 0.835 nan 8.270 nan 0.000 0.441 144 G N 2.267 111.033 108.800 -0.056 0.000 2.527 144 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.268 144 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.268 144 G C -0.135 174.735 174.900 -0.050 0.000 1.175 144 G CA 0.212 45.279 45.100 -0.056 0.000 0.962 144 G HN 0.718 nan 8.290 nan 0.000 0.560 145 D N 1.948 122.317 120.400 -0.052 0.000 2.340 145 D HA 0.422 5.062 4.640 -0.000 0.000 0.220 145 D C 1.441 177.711 176.300 -0.050 0.000 1.039 145 D CA 0.909 54.882 54.000 -0.045 0.000 0.866 145 D CB -0.180 40.595 40.800 -0.042 0.000 0.913 145 D HN 0.896 nan 8.370 nan 0.000 0.523 146 A N 1.241 124.025 122.820 -0.061 0.000 2.524 146 A HA 0.379 4.699 4.320 -0.000 0.000 0.250 146 A C 0.857 178.402 177.584 -0.065 0.000 1.078 146 A CA 0.146 52.138 52.037 -0.075 0.000 0.761 146 A CB -0.053 18.894 19.000 -0.088 0.000 1.012 146 A HN 0.170 nan 8.150 nan 0.000 0.500 147 T N -0.275 114.237 114.554 -0.070 0.000 2.901 147 T HA 0.828 5.178 4.350 -0.000 0.000 0.293 147 T C -0.033 174.626 174.700 -0.068 0.000 1.084 147 T CA 0.007 62.075 62.100 -0.053 0.000 1.008 147 T CB 1.633 70.481 68.868 -0.033 0.000 1.170 147 T HN 1.193 nan 8.240 nan 0.000 0.509 148 T N -2.904 111.628 114.554 -0.036 0.000 2.807 148 T HA 0.723 5.072 4.350 -0.000 0.000 0.277 148 T C 1.253 175.968 174.700 0.025 0.000 1.006 148 T CA -0.094 61.996 62.100 -0.015 0.000 1.006 148 T CB 0.933 69.816 68.868 0.025 0.000 1.274 148 T HN 2.128 nan 8.240 nan 0.000 0.569 149 G N 0.430 109.272 108.800 0.070 0.000 2.234 149 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 149 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 149 G C 0.365 175.301 174.900 0.060 0.000 0.987 149 G CA 0.320 45.462 45.100 0.070 0.000 0.625 149 G HN 1.254 nan 8.290 nan 0.000 0.532 150 T N 1.547 116.129 114.554 0.047 0.000 3.859 150 T HA 0.449 4.799 4.350 -0.000 0.000 0.251 150 T C 0.754 175.489 174.700 0.058 0.000 1.079 150 T CA 0.843 62.967 62.100 0.040 0.000 1.151 150 T CB -0.345 68.535 68.868 0.021 0.000 1.173 150 T HN 0.682 nan 8.240 nan 0.000 0.885 151 E N 0.598 120.836 120.200 0.063 0.000 2.957 151 E HA -0.190 4.160 4.350 -0.000 0.000 0.287 151 E C 0.960 177.620 176.600 0.099 0.000 0.976 151 E CA 0.344 56.787 56.400 0.071 0.000 0.907 151 E CB -1.744 27.995 29.700 0.065 0.000 1.456 151 E HN 1.045 nan 8.360 nan 0.000 0.421 152 G N -0.029 108.842 108.800 0.118 0.000 2.182 152 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 152 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 152 G C -0.321 174.742 174.900 0.272 0.000 1.042 152 G CA 0.259 45.461 45.100 0.170 0.000 0.775 152 G HN 0.226 nan 8.290 nan 0.000 0.501 153 N N -1.088 117.742 118.700 0.217 0.000 2.321 153 N HA 0.658 5.398 4.740 -0.000 0.000 0.290 153 N C -0.933 174.549 175.510 -0.047 0.000 1.212 153 N CA -0.802 52.353 53.050 0.176 0.000 0.767 153 N CB 1.757 40.307 38.487 0.104 0.000 1.494 153 N HN 0.314 nan 8.380 nan 0.000 0.479 154 L N 1.654 122.663 121.223 -0.356 0.000 2.262 154 L HA 0.458 4.798 4.340 -0.000 0.000 0.288 154 L C -0.462 176.254 176.870 -0.256 0.000 1.035 154 L CA -0.322 54.213 54.840 -0.509 0.000 0.820 154 L CB 0.182 41.594 42.059 -1.078 0.000 1.204 154 L HN 0.270 nan 8.230 nan 0.000 0.424 155 R N 6.263 126.670 120.500 -0.155 0.000 2.408 155 R HA 0.226 4.566 4.340 -0.000 0.000 0.308 155 R C 0.940 177.184 176.300 -0.094 0.000 1.210 155 R CA -0.212 55.836 56.100 -0.087 0.000 1.115 155 R CB 0.498 30.771 30.300 -0.045 0.000 1.127 155 R HN 0.852 nan 8.270 nan 0.000 0.523 156 L N 0.729 121.891 121.223 -0.101 0.000 2.083 156 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 156 L C 1.113 177.939 176.870 -0.073 0.000 1.083 156 L CA 1.493 56.270 54.840 -0.105 0.000 0.752 156 L CB -0.165 41.825 42.059 -0.114 0.000 0.899 156 L HN 0.508 nan 8.230 nan 0.000 0.433 157 T N -3.202 111.324 114.554 -0.047 0.000 2.942 157 T HA 0.380 4.730 4.350 -0.000 0.000 0.289 157 T C -0.182 174.503 174.700 -0.026 0.000 1.044 157 T CA -0.923 61.156 62.100 -0.036 0.000 1.023 157 T CB 2.201 71.055 68.868 -0.024 0.000 1.123 157 T HN 0.013 nan 8.240 nan 0.000 0.512 158 R N 0.320 120.806 120.500 -0.024 0.000 2.537 158 R HA 0.505 4.845 4.340 -0.000 0.000 0.280 158 R C -0.929 175.366 176.300 -0.009 0.000 1.058 158 R CA -0.369 55.720 56.100 -0.018 0.000 1.057 158 R CB 0.135 30.423 30.300 -0.020 0.000 0.973 158 R HN 0.555 nan 8.270 nan 0.000 0.438 159 V N 4.901 124.812 119.914 -0.005 0.000 2.638 159 V HA 0.379 4.499 4.120 -0.000 0.000 0.306 159 V C -0.383 175.712 176.094 0.002 0.000 1.052 159 V CA -0.375 61.927 62.300 0.003 0.000 0.885 159 V CB 2.157 33.985 31.823 0.009 0.000 0.999 159 V HN 1.122 nan 8.190 nan 0.000 0.424 160 S N 4.269 119.971 115.700 0.004 0.000 2.626 160 S HA 0.165 4.635 4.470 -0.000 0.000 0.257 160 S C 1.608 176.211 174.600 0.006 0.000 1.288 160 S CA 0.175 58.377 58.200 0.003 0.000 0.980 160 S CB 0.972 64.173 63.200 0.002 0.000 0.975 160 S HN 1.469 nan 8.310 nan 0.000 0.577 161 S N 1.466 117.169 115.700 0.005 0.000 2.370 161 S HA -0.248 4.222 4.470 -0.000 0.000 0.226 161 S C 1.559 176.165 174.600 0.010 0.000 1.033 161 S CA 1.341 59.545 58.200 0.007 0.000 1.011 161 S CB -1.155 62.048 63.200 0.005 0.000 0.852 161 S HN 0.909 nan 8.310 nan 0.000 0.457 162 N N 1.438 120.144 118.700 0.010 0.000 2.412 162 N HA 0.144 4.884 4.740 -0.000 0.000 0.184 162 N C 1.086 176.606 175.510 0.016 0.000 1.101 162 N CA 0.792 53.849 53.050 0.013 0.000 0.881 162 N CB -0.018 38.476 38.487 0.012 0.000 0.969 162 N HN 0.728 nan 8.380 nan 0.000 0.459 163 G N -0.207 108.603 108.800 0.016 0.000 2.237 163 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.153 163 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.153 163 G C -0.748 174.166 174.900 0.023 0.000 1.039 163 G CA -0.245 44.868 45.100 0.021 0.000 0.719 163 G HN 0.335 nan 8.290 nan 0.000 0.491 164 S N 1.780 117.491 115.700 0.019 0.000 2.482 164 S HA 0.747 5.217 4.470 -0.000 0.000 0.303 164 S C -2.266 172.346 174.600 0.019 0.000 1.091 164 S CA -1.121 57.092 58.200 0.021 0.000 1.057 164 S CB 2.797 66.007 63.200 0.018 0.000 1.031 164 S HN 0.303 nan 8.310 nan 0.000 0.485 165 P HA 0.128 nan 4.420 nan 0.000 0.271 165 P C -0.996 176.311 177.300 0.011 0.000 1.216 165 P CA -0.415 62.698 63.100 0.022 0.000 0.776 165 P CB 0.534 32.255 31.700 0.036 0.000 0.881 166 Q N 1.198 120.999 119.800 0.001 0.000 2.215 166 Q HA 0.510 4.850 4.340 -0.000 0.000 0.256 166 Q C 0.784 176.774 176.000 -0.017 0.000 0.972 166 Q CA -0.579 55.218 55.803 -0.010 0.000 0.889 166 Q CB 1.543 30.273 28.738 -0.014 0.000 1.281 166 Q HN 0.524 nan 8.270 nan 0.000 0.456 167 G N -0.019 108.763 108.800 -0.030 0.000 2.588 167 G HA2 0.258 4.218 3.960 -0.000 0.000 0.281 167 G HA3 0.258 4.218 3.960 -0.000 0.000 0.281 167 G C -0.375 174.499 174.900 -0.045 0.000 1.236 167 G CA -0.409 44.664 45.100 -0.044 0.000 0.969 167 G HN 0.708 nan 8.290 nan 0.000 0.504 168 S N -1.464 114.203 115.700 -0.054 0.000 3.268 168 S HA -0.163 4.307 4.470 -0.000 0.000 0.347 168 S C 0.392 174.966 174.600 -0.043 0.000 0.925 168 S CA 0.784 58.954 58.200 -0.050 0.000 1.286 168 S CB -1.522 61.647 63.200 -0.052 0.000 0.890 168 S HN 1.080 nan 8.310 nan 0.000 0.495 169 S N -0.117 115.560 115.700 -0.039 0.000 2.537 169 S HA 0.778 5.248 4.470 -0.000 0.000 0.301 169 S C -0.534 174.039 174.600 -0.045 0.000 1.092 169 S CA -0.310 57.867 58.200 -0.039 0.000 1.048 169 S CB 2.004 65.185 63.200 -0.031 0.000 1.053 169 S HN 1.196 nan 8.310 nan 0.000 0.501 170 V N 3.647 123.529 119.914 -0.053 0.000 2.655 170 V HA 0.819 4.939 4.120 -0.000 0.000 0.301 170 V C -0.152 175.897 176.094 -0.075 0.000 1.082 170 V CA 0.262 62.522 62.300 -0.067 0.000 0.899 170 V CB 1.187 32.965 31.823 -0.076 0.000 1.014 170 V HN 1.077 nan 8.190 nan 0.000 0.429 171 G N 5.939 114.690 108.800 -0.083 0.000 2.533 171 G HA2 0.853 4.813 3.960 -0.000 0.000 0.304 171 G HA3 0.853 4.813 3.960 -0.000 0.000 0.304 171 G C -1.356 173.483 174.900 -0.102 0.000 1.263 171 G CA -0.928 44.120 45.100 -0.086 0.000 0.964 171 G HN 0.782 nan 8.290 nan 0.000 0.479 172 R N -0.619 119.828 120.500 -0.088 0.000 2.740 172 R HA 0.738 5.078 4.340 -0.000 0.000 0.273 172 R C -1.262 175.013 176.300 -0.041 0.000 0.998 172 R CA -0.914 55.148 56.100 -0.062 0.000 0.900 172 R CB 2.609 32.877 30.300 -0.054 0.000 1.223 172 R HN 0.761 nan 8.270 nan 0.000 0.466 173 A N 2.396 125.196 122.820 -0.034 0.000 2.398 173 A HA 0.704 5.024 4.320 -0.000 0.000 0.301 173 A C -1.461 176.159 177.584 0.060 0.000 1.041 173 A CA -0.599 51.427 52.037 -0.018 0.000 0.711 173 A CB 1.046 19.992 19.000 -0.090 0.000 1.240 173 A HN 0.397 nan 8.150 nan 0.000 0.420 174 L N 1.841 123.136 121.223 0.120 0.000 2.381 174 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 174 L C -0.269 176.740 176.870 0.232 0.000 0.997 174 L CA -0.342 54.592 54.840 0.156 0.000 0.818 174 L CB 1.535 43.620 42.059 0.044 0.000 1.310 174 L HN 0.706 nan 8.230 nan 0.000 0.416 175 F N 1.029 121.039 119.950 0.100 0.000 2.518 175 F HA 0.015 4.542 4.527 -0.000 0.000 0.359 175 F C 1.120 176.913 175.800 -0.011 0.000 1.118 175 F CA 0.234 58.177 58.000 -0.094 0.000 1.287 175 F CB 0.479 39.218 39.000 -0.434 0.000 1.132 175 F HN 0.516 nan 8.300 nan 0.000 0.587 176 Y N 4.296 124.142 120.300 -0.757 0.000 2.181 176 Y HA 0.022 4.572 4.550 -0.000 0.000 0.288 176 Y C 1.262 176.930 175.900 -0.387 0.000 1.146 176 Y CA 1.371 59.157 58.100 -0.524 0.000 1.164 176 Y CB -0.524 37.601 38.460 -0.558 0.000 0.982 176 Y HN 0.579 nan 8.280 nan 0.000 0.515 177 A N 1.128 123.763 122.820 -0.308 0.000 2.363 177 A HA 0.362 4.682 4.320 -0.000 0.000 0.270 177 A C -2.356 175.351 177.584 0.204 0.000 1.121 177 A CA -1.434 50.647 52.037 0.074 0.000 0.800 177 A CB -0.399 18.758 19.000 0.261 0.000 1.052 177 A HN 0.163 nan 8.150 nan 0.000 0.493 178 P HA 0.232 nan 4.420 nan 0.000 0.269 178 P C -0.801 176.752 177.300 0.421 0.000 1.217 178 P CA 0.010 63.263 63.100 0.256 0.000 0.783 178 P CB 0.530 32.336 31.700 0.178 0.000 0.898 179 V N 1.915 122.074 119.914 0.408 0.000 2.588 179 V HA 0.181 4.301 4.120 -0.000 0.000 0.304 179 V C -0.075 176.131 176.094 0.188 0.000 1.042 179 V CA -0.436 62.060 62.300 0.327 0.000 0.877 179 V CB 1.382 33.352 31.823 0.246 0.000 0.996 179 V HN 0.581 nan 8.190 nan 0.000 0.425 180 H N 4.604 123.510 119.070 -0.273 0.000 2.914 180 H HA 0.210 4.766 4.556 -0.000 0.000 0.264 180 H C 0.926 176.051 175.328 -0.339 0.000 1.433 180 H CA -0.635 54.926 56.048 -0.812 0.000 1.342 180 H CB 0.758 29.793 29.762 -1.212 0.000 1.582 180 H HN 0.749 nan 8.280 nan 0.000 0.525 181 I N 2.310 122.818 120.570 -0.103 0.000 2.617 181 I HA 0.064 4.234 4.170 -0.000 0.000 0.256 181 I C 0.330 176.500 176.117 0.089 0.000 1.167 181 I CA 0.208 61.548 61.300 0.068 0.000 1.469 181 I CB -0.161 37.949 38.000 0.183 0.000 1.098 181 I HN 0.349 nan 8.210 nan 0.000 0.436 182 W N 0.898 122.082 121.300 -0.194 0.000 3.107 182 W HA 0.778 5.438 4.660 -0.000 0.000 0.331 182 W C -1.454 174.854 176.519 -0.352 0.000 1.204 182 W CA -1.209 56.033 57.345 -0.171 0.000 1.184 182 W CB 1.171 30.619 29.460 -0.020 0.000 1.421 182 W HN -0.041 nan 8.180 nan 0.000 0.544 183 E N 1.929 122.014 120.200 -0.192 0.000 2.363 183 E HA 0.213 4.563 4.350 -0.000 0.000 0.281 183 E C -0.203 176.483 176.600 0.144 0.000 0.953 183 E CA -0.232 55.992 56.400 -0.293 0.000 0.778 183 E CB 2.265 31.698 29.700 -0.445 0.000 1.220 183 E HN 0.528 nan 8.360 nan 0.000 0.431 184 S N 0.999 116.812 115.700 0.189 0.000 2.442 184 S HA -0.076 4.393 4.470 -0.000 0.000 0.236 184 S C 1.358 176.036 174.600 0.130 0.000 1.007 184 S CA 1.168 59.513 58.200 0.241 0.000 0.965 184 S CB 0.111 63.443 63.200 0.220 0.000 0.773 184 S HN 0.416 nan 8.310 nan 0.000 0.504 185 S N 1.287 117.036 115.700 0.082 0.000 2.503 185 S HA 0.363 4.833 4.470 -0.000 0.000 0.217 185 S C 0.937 175.562 174.600 0.041 0.000 0.999 185 S CA 0.063 58.295 58.200 0.053 0.000 0.914 185 S CB -0.057 63.166 63.200 0.039 0.000 0.782 185 S HN 0.584 nan 8.310 nan 0.000 0.520 186 A N 2.027 124.872 122.820 0.042 0.000 2.545 186 A HA 0.259 4.579 4.320 -0.000 0.000 0.253 186 A C 1.352 178.955 177.584 0.033 0.000 1.074 186 A CA -0.058 51.995 52.037 0.028 0.000 0.760 186 A CB 0.016 19.032 19.000 0.026 0.000 1.005 186 A HN 0.413 nan 8.150 nan 0.000 0.506 187 V N 2.679 122.602 119.914 0.015 0.000 3.129 187 V HA 0.274 4.394 4.120 -0.000 0.000 0.259 187 V C 0.591 176.682 176.094 -0.006 0.000 1.116 187 V CA 1.611 63.915 62.300 0.006 0.000 1.127 187 V CB -0.210 31.614 31.823 0.001 0.000 0.742 187 V HN 1.287 nan 8.190 nan 0.000 0.474 188 V N 0.711 120.622 119.914 -0.006 0.000 2.624 188 V HA 0.847 4.967 4.120 -0.000 0.000 0.294 188 V C -0.332 175.759 176.094 -0.006 0.000 1.077 188 V CA 0.001 62.288 62.300 -0.021 0.000 0.905 188 V CB 0.996 32.792 31.823 -0.045 0.000 1.025 188 V HN 0.730 nan 8.190 nan 0.000 0.440 189 A N 5.229 128.061 122.820 0.021 0.000 2.312 189 A HA 1.040 5.360 4.320 -0.000 0.000 0.328 189 A C 0.075 177.690 177.584 0.051 0.000 1.158 189 A CA 0.151 52.228 52.037 0.065 0.000 0.821 189 A CB 1.596 20.689 19.000 0.155 0.000 1.170 189 A HN 2.128 nan 8.150 nan 0.000 0.490 190 S N -0.080 115.670 115.700 0.083 0.000 2.552 190 S HA 0.787 5.257 4.470 -0.000 0.000 0.272 190 S C -0.863 173.813 174.600 0.127 0.000 1.150 190 S CA -0.631 57.582 58.200 0.023 0.000 0.849 190 S CB 0.790 63.928 63.200 -0.103 0.000 1.113 190 S HN 1.874 nan 8.310 nan 0.000 0.458 191 F N -0.739 119.227 119.950 0.026 0.000 2.662 191 F HA 0.977 5.504 4.527 -0.000 0.000 0.312 191 F C -1.257 174.477 175.800 -0.110 0.000 1.113 191 F CA -0.885 57.037 58.000 -0.130 0.000 0.951 191 F CB 1.291 40.265 39.000 -0.042 0.000 1.344 191 F HN 0.906 nan 8.300 nan 0.000 0.462 192 E N 1.210 121.428 120.200 0.029 0.000 2.378 192 E HA 0.784 5.134 4.350 -0.000 0.000 0.283 192 E C -1.994 174.614 176.600 0.012 0.000 0.979 192 E CA -1.111 55.321 56.400 0.053 0.000 0.795 192 E CB 1.675 31.343 29.700 -0.055 0.000 1.221 192 E HN 1.180 nan 8.360 nan 0.000 0.428 193 A N 1.720 124.603 122.820 0.106 0.000 2.498 193 A HA 0.913 5.233 4.320 -0.000 0.000 0.298 193 A C -0.855 176.818 177.584 0.149 0.000 1.075 193 A CA -0.692 51.427 52.037 0.136 0.000 0.714 193 A CB 2.146 21.183 19.000 0.063 0.000 1.299 193 A HN 0.560 nan 8.150 nan 0.000 0.407 194 T N 1.251 115.965 114.554 0.267 0.000 2.933 194 T HA 0.723 5.073 4.350 -0.000 0.000 0.305 194 T C -1.187 173.799 174.700 0.476 0.000 1.092 194 T CA -0.206 62.001 62.100 0.178 0.000 1.008 194 T CB 1.011 69.930 68.868 0.085 0.000 1.102 194 T HN 1.083 nan 8.240 nan 0.000 0.469 195 F N -0.880 119.169 119.950 0.165 0.000 2.608 195 F HA 0.743 5.270 4.527 -0.000 0.000 0.309 195 F C -0.313 175.605 175.800 0.196 0.000 1.103 195 F CA -1.224 56.928 58.000 0.253 0.000 0.954 195 F CB 0.775 39.892 39.000 0.196 0.000 1.267 195 F HN 0.492 nan 8.300 nan 0.000 0.444 196 T N 1.266 116.007 114.554 0.311 0.000 2.767 196 T HA 0.734 5.084 4.350 -0.000 0.000 0.284 196 T C -0.859 174.008 174.700 0.277 0.000 0.973 196 T CA -0.474 61.705 62.100 0.131 0.000 0.996 196 T CB 0.949 69.849 68.868 0.053 0.000 0.927 196 T HN 0.686 nan 8.240 nan 0.000 0.456 197 F N 1.220 121.254 119.950 0.141 0.000 2.561 197 F HA 0.804 5.331 4.527 -0.000 0.000 0.321 197 F C -1.158 174.743 175.800 0.169 0.000 1.065 197 F CA -2.081 56.036 58.000 0.195 0.000 0.934 197 F CB 1.480 40.632 39.000 0.254 0.000 1.215 197 F HN 0.583 nan 8.300 nan 0.000 0.471 198 L N 4.459 125.835 121.223 0.256 0.000 2.377 198 L HA 0.579 4.919 4.340 -0.000 0.000 0.270 198 L C -1.455 175.579 176.870 0.274 0.000 0.991 198 L CA -0.553 54.400 54.840 0.189 0.000 0.851 198 L CB 1.054 43.182 42.059 0.115 0.000 1.218 198 L HN 0.746 nan 8.230 nan 0.000 0.420 199 I N 5.065 125.849 120.570 0.357 0.000 2.353 199 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 199 I C -0.206 176.019 176.117 0.180 0.000 0.992 199 I CA -0.248 61.225 61.300 0.287 0.000 1.268 199 I CB 1.412 39.631 38.000 0.365 0.000 1.387 199 I HN 0.490 nan 8.210 nan 0.000 0.478 200 K N 3.876 124.354 120.400 0.130 0.000 2.427 200 K HA 0.588 4.908 4.320 -0.000 0.000 0.252 200 K C -1.342 175.305 176.600 0.079 0.000 0.931 200 K CA -0.509 55.830 56.287 0.087 0.000 0.793 200 K CB 2.121 34.664 32.500 0.072 0.000 1.211 200 K HN 0.513 nan 8.250 nan 0.000 0.426 201 S N 3.323 119.062 115.700 0.066 0.000 2.614 201 S HA 0.426 4.896 4.470 -0.000 0.000 0.288 201 S C -2.082 172.552 174.600 0.058 0.000 1.137 201 S CA -1.448 56.795 58.200 0.071 0.000 0.992 201 S CB 1.280 64.534 63.200 0.089 0.000 1.026 201 S HN 0.519 nan 8.310 nan 0.000 0.486 202 P HA 0.058 nan 4.420 nan 0.000 0.220 202 P C 0.212 177.550 177.300 0.063 0.000 1.154 202 P CA 0.810 63.940 63.100 0.050 0.000 0.830 202 P CB -0.322 31.404 31.700 0.044 0.000 0.803 203 D N -0.449 120.007 120.400 0.092 0.000 2.504 203 D HA 0.032 4.672 4.640 -0.000 0.000 0.243 203 D C -0.085 176.303 176.300 0.147 0.000 1.203 203 D CA -0.305 53.773 54.000 0.129 0.000 0.847 203 D CB -1.066 39.839 40.800 0.176 0.000 0.973 203 D HN -0.205 nan 8.370 nan 0.000 0.490 204 S N 1.235 116.987 115.700 0.086 0.000 3.425 204 S HA -0.255 4.215 4.470 -0.000 0.000 0.146 204 S C -0.188 174.447 174.600 0.059 0.000 0.347 204 S CA 0.582 58.810 58.200 0.047 0.000 1.403 204 S CB -1.058 62.138 63.200 -0.007 0.000 0.835 204 S HN 0.591 nan 8.310 nan 0.000 0.245 205 H N -0.277 118.804 119.070 0.018 0.000 3.061 205 H HA 0.251 4.807 4.556 -0.000 0.000 0.210 205 H C -2.928 172.399 175.328 -0.002 0.000 1.326 205 H CA -1.823 54.190 56.048 -0.059 0.000 1.380 205 H CB 0.349 29.967 29.762 -0.241 0.000 2.147 205 H HN 0.198 nan 8.280 nan 0.000 0.562 206 P HA 0.432 nan 4.420 nan 0.000 0.270 206 P C -0.631 176.790 177.300 0.202 0.000 1.223 206 P CA -0.038 63.168 63.100 0.177 0.000 0.785 206 P CB 1.304 33.087 31.700 0.137 0.000 0.923 207 A N 0.796 123.694 122.820 0.130 0.000 2.605 207 A HA 0.379 4.699 4.320 -0.000 0.000 0.294 207 A C -0.182 177.437 177.584 0.058 0.000 1.062 207 A CA -0.459 51.622 52.037 0.073 0.000 0.682 207 A CB 0.738 19.648 19.000 -0.150 0.000 1.278 207 A HN 0.470 nan 8.150 nan 0.000 0.410 208 D N 0.222 120.653 120.400 0.052 0.000 2.407 208 D HA 0.397 5.037 4.640 -0.000 0.000 0.208 208 D C 1.009 177.367 176.300 0.096 0.000 1.083 208 D CA 1.547 55.589 54.000 0.070 0.000 0.844 208 D CB 1.072 41.891 40.800 0.031 0.000 0.967 208 D HN 1.415 nan 8.370 nan 0.000 0.506 209 G N 0.932 109.788 108.800 0.094 0.000 2.428 209 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.202 209 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.202 209 G C -0.898 174.019 174.900 0.029 0.000 1.247 209 G CA -0.618 44.540 45.100 0.097 0.000 1.020 209 G HN 0.132 nan 8.290 nan 0.000 0.529 210 I N 0.226 120.786 120.570 -0.016 0.000 2.994 210 I HA 0.736 4.906 4.170 -0.000 0.000 0.306 210 I C 0.154 176.238 176.117 -0.055 0.000 1.195 210 I CA -0.670 60.595 61.300 -0.058 0.000 1.001 210 I CB 2.237 40.188 38.000 -0.082 0.000 1.244 210 I HN 1.528 nan 8.210 nan 0.000 0.437 211 A N 2.927 125.710 122.820 -0.061 0.000 2.520 211 A HA 0.731 5.051 4.320 -0.000 0.000 0.298 211 A C -1.767 175.824 177.584 0.012 0.000 1.051 211 A CA -0.388 51.659 52.037 0.016 0.000 0.690 211 A CB 1.566 20.584 19.000 0.029 0.000 1.281 211 A HN 0.575 nan 8.150 nan 0.000 0.402 212 F N 3.102 123.023 119.950 -0.049 0.000 2.415 212 F HA 0.742 5.269 4.527 -0.000 0.000 0.348 212 F C -0.893 174.964 175.800 0.095 0.000 1.119 212 F CA -1.126 56.826 58.000 -0.080 0.000 1.069 212 F CB 0.776 39.784 39.000 0.013 0.000 1.124 212 F HN 0.559 nan 8.300 nan 0.000 0.472 213 F N 5.679 125.163 119.950 -0.777 0.000 2.565 213 F HA 0.786 5.313 4.527 -0.000 0.000 0.313 213 F C -1.886 173.516 175.800 -0.664 0.000 1.091 213 F CA -1.724 55.949 58.000 -0.546 0.000 0.915 213 F CB 0.876 39.666 39.000 -0.349 0.000 1.208 213 F HN 0.238 nan 8.300 nan 0.000 0.453 214 I N 3.332 123.645 120.570 -0.428 0.000 2.354 214 I HA 0.582 4.752 4.170 -0.000 0.000 0.292 214 I C -0.129 175.959 176.117 -0.048 0.000 0.989 214 I CA -0.194 60.894 61.300 -0.353 0.000 1.188 214 I CB 1.805 39.664 38.000 -0.235 0.000 1.342 214 I HN 0.865 nan 8.210 nan 0.000 0.457 215 S N 4.636 120.326 115.700 -0.018 0.000 2.667 215 S HA 0.554 5.024 4.470 -0.000 0.000 0.292 215 S C -0.694 173.947 174.600 0.069 0.000 1.126 215 S CA -1.146 57.116 58.200 0.102 0.000 0.881 215 S CB 1.387 64.729 63.200 0.237 0.000 1.132 215 S HN 0.631 nan 8.310 nan 0.000 0.492 216 N N 0.834 119.580 118.700 0.077 0.000 2.374 216 N HA 0.012 4.752 4.740 -0.000 0.000 0.241 216 N C 1.628 177.170 175.510 0.054 0.000 1.262 216 N CA 0.044 53.139 53.050 0.075 0.000 0.880 216 N CB 0.223 38.749 38.487 0.065 0.000 1.105 216 N HN 0.885 nan 8.380 nan 0.000 0.438 217 I N -2.278 118.322 120.570 0.050 0.000 2.423 217 I HA -0.192 3.978 4.170 -0.000 0.000 0.254 217 I C 0.504 176.613 176.117 -0.014 0.000 1.151 217 I CA 1.371 62.683 61.300 0.020 0.000 1.421 217 I CB -0.465 37.540 38.000 0.009 0.000 1.079 217 I HN 0.434 nan 8.210 nan 0.000 0.431 218 D N 1.362 121.755 120.400 -0.013 0.000 2.738 218 D HA 0.130 4.770 4.640 -0.000 0.000 0.246 218 D C 0.307 176.593 176.300 -0.023 0.000 1.270 218 D CA -0.242 53.739 54.000 -0.032 0.000 0.833 218 D CB 0.209 40.988 40.800 -0.036 0.000 1.040 218 D HN 0.182 nan 8.370 nan 0.000 0.487 219 S N 0.256 115.953 115.700 -0.005 0.000 2.592 219 S HA 0.500 4.970 4.470 -0.000 0.000 0.271 219 S C -0.080 174.498 174.600 -0.036 0.000 1.326 219 S CA -0.267 57.925 58.200 -0.012 0.000 1.024 219 S CB 0.516 63.737 63.200 0.036 0.000 0.921 219 S HN 0.485 nan 8.310 nan 0.000 0.527 220 S N 2.849 118.506 115.700 -0.071 0.000 2.570 220 S HA 0.486 4.956 4.470 -0.000 0.000 0.270 220 S C -0.719 173.809 174.600 -0.120 0.000 1.149 220 S CA -1.011 57.138 58.200 -0.084 0.000 0.837 220 S CB 0.288 63.449 63.200 -0.066 0.000 1.124 220 S HN 0.678 nan 8.310 nan 0.000 0.465 221 I N 2.173 122.668 120.570 -0.126 0.000 2.845 221 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 221 I C -2.126 173.923 176.117 -0.113 0.000 1.202 221 I CA -0.925 60.289 61.300 -0.145 0.000 1.406 221 I CB -0.497 37.430 38.000 -0.122 0.000 1.383 221 I HN 0.430 nan 8.210 nan 0.000 0.549 222 P HA 0.075 nan 4.420 nan 0.000 0.269 222 P C -0.561 176.702 177.300 -0.062 0.000 1.209 222 P CA -0.227 62.824 63.100 -0.081 0.000 0.776 222 P CB 0.500 32.153 31.700 -0.079 0.000 0.876 223 S N 1.661 117.335 115.700 -0.044 0.000 2.525 223 S HA 0.364 4.834 4.470 -0.000 0.000 0.285 223 S C 1.132 175.713 174.600 -0.031 0.000 1.283 223 S CA 0.730 58.908 58.200 -0.037 0.000 1.072 223 S CB -0.566 62.617 63.200 -0.029 0.000 0.867 223 S HN 0.921 nan 8.310 nan 0.000 0.492 224 G N 2.723 111.503 108.800 -0.034 0.000 2.324 224 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.292 224 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.292 224 G C 0.264 175.150 174.900 -0.023 0.000 1.079 224 G CA 0.114 45.197 45.100 -0.028 0.000 1.026 224 G HN 1.038 nan 8.290 nan 0.000 0.506 225 S N -1.157 114.522 115.700 -0.035 0.000 2.651 225 S HA 0.487 4.957 4.470 -0.000 0.000 0.246 225 S C 0.942 175.520 174.600 -0.036 0.000 1.039 225 S CA 0.556 58.739 58.200 -0.028 0.000 1.013 225 S CB 0.445 63.616 63.200 -0.049 0.000 0.861 225 S HN 1.494 nan 8.310 nan 0.000 0.485 226 T N -1.223 113.309 114.554 -0.036 0.000 2.726 226 T HA 0.630 4.980 4.350 -0.000 0.000 0.294 226 T C 1.333 176.017 174.700 -0.026 0.000 1.013 226 T CA 0.217 62.294 62.100 -0.038 0.000 0.996 226 T CB 0.206 69.048 68.868 -0.042 0.000 1.016 226 T HN 1.205 nan 8.240 nan 0.000 0.529 227 G N 2.316 111.098 108.800 -0.030 0.000 2.622 227 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.307 227 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.307 227 G C 0.746 175.649 174.900 0.005 0.000 1.226 227 G CA 0.924 46.008 45.100 -0.027 0.000 0.997 227 G HN 1.269 nan 8.290 nan 0.000 0.551 228 R N 0.715 121.227 120.500 0.020 0.000 2.328 228 R HA 0.311 4.651 4.340 -0.000 0.000 0.207 228 R C 2.088 178.430 176.300 0.071 0.000 1.056 228 R CA 1.777 57.912 56.100 0.059 0.000 1.016 228 R CB -0.450 29.893 30.300 0.072 0.000 0.872 228 R HN 0.470 nan 8.270 nan 0.000 0.471 229 L N 0.186 121.447 121.223 0.064 0.000 2.667 229 L HA 0.242 4.582 4.340 -0.000 0.000 0.232 229 L C -0.205 176.727 176.870 0.103 0.000 1.138 229 L CA -0.368 54.542 54.840 0.117 0.000 0.921 229 L CB 0.078 42.196 42.059 0.099 0.000 1.180 229 L HN 0.058 nan 8.230 nan 0.000 0.487 230 L N 0.830 122.077 121.223 0.039 0.000 4.367 230 L HA -0.267 4.073 4.340 -0.000 0.000 0.424 230 L C 1.346 178.151 176.870 -0.109 0.000 1.152 230 L CA 1.168 56.001 54.840 -0.012 0.000 0.974 230 L CB -2.419 39.660 42.059 0.033 0.000 2.012 230 L HN 0.556 nan 8.230 nan 0.000 0.922 231 G N -2.508 106.223 108.800 -0.116 0.000 2.179 231 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 231 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 231 G C 0.715 175.409 174.900 -0.344 0.000 1.010 231 G CA 0.571 45.554 45.100 -0.195 0.000 0.736 231 G HN 0.381 nan 8.290 nan 0.000 0.513 232 L N -1.800 119.194 121.223 -0.381 0.000 2.586 232 L HA 0.583 4.923 4.340 -0.000 0.000 0.204 232 L C 0.758 177.172 176.870 -0.760 0.000 1.053 232 L CA 1.014 55.396 54.840 -0.762 0.000 0.856 232 L CB -0.013 41.415 42.059 -1.051 0.000 1.192 232 L HN 0.180 nan 8.230 nan 0.000 0.484 233 F N 0.173 120.052 119.950 -0.119 0.000 2.508 233 F HA 0.449 4.976 4.527 -0.000 0.000 0.325 233 F C -1.454 174.306 175.800 -0.066 0.000 1.090 233 F CA -1.871 56.081 58.000 -0.079 0.000 0.945 233 F CB 0.628 39.595 39.000 -0.054 0.000 1.156 233 F HN -0.158 nan 8.300 nan 0.000 0.463 234 P HA 0.014 nan 4.420 nan 0.000 0.231 234 P C -0.732 176.596 177.300 0.048 0.000 1.168 234 P CA 0.939 64.067 63.100 0.046 0.000 0.779 234 P CB 0.239 31.954 31.700 0.025 0.000 0.844 235 D N -1.468 118.973 120.400 0.069 0.000 2.752 235 D HA 0.486 5.126 4.640 -0.000 0.000 0.313 235 D C -0.709 175.603 176.300 0.019 0.000 1.225 235 D CA -1.037 52.983 54.000 0.034 0.000 0.976 235 D CB 0.074 40.885 40.800 0.017 0.000 1.443 235 D HN -0.164 nan 8.370 nan 0.000 0.515 236 A N -0.215 122.597 122.820 -0.014 0.000 2.793 236 A HA 0.397 4.717 4.320 -0.000 0.000 0.301 236 A C -0.437 177.102 177.584 -0.074 0.000 1.172 236 A CA -0.539 51.465 52.037 -0.054 0.000 0.973 236 A CB -1.277 17.704 19.000 -0.033 0.000 1.164 236 A HN 0.435 nan 8.150 nan 0.000 0.542 237 N N 0.000 118.660 118.700 -0.067 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 237 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667