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 2wv0_1_J DATA FIRST_RESID 1 DATA SEQUENCE MNINKQSPIP IYYQIMEQLK TQIKNGELQP DMPLPSEREY AEQFGISRMT DATA SEQUENCE VRQALSNLVN EGLLYRLKGR GTFVSKPKME QALQGLTSFT EDMKSRGMTP DATA SEQUENCE GSRLIDYQLI DSTEELAAIL GCGHPSSIHK ITRVRLANDI PMAIESSHIP DATA SEQUENCE FEXXXXXNES HFQSSIYDHI ERYNSIPISR AKQELEPSAA TTEEANILGI DATA SEQUENCE QKGAPVLLIK RTTYLQNGTX XEHAKSVYRG DRYTFVHYMD RL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 N N 0.356 119.057 118.700 0.001 0.000 2.520 2 N HA 0.914 5.654 4.740 -0.000 0.000 0.273 2 N C 0.143 175.655 175.510 0.004 0.000 1.155 2 N CA 0.352 53.404 53.050 0.003 0.000 0.967 2 N CB 0.685 39.174 38.487 0.002 0.000 1.092 2 N HN 2.095 nan 8.380 nan 0.000 0.457 3 I N 0.777 121.350 120.570 0.006 0.000 2.331 3 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 3 I C 0.240 176.360 176.117 0.006 0.000 0.998 3 I CA -1.162 60.142 61.300 0.007 0.000 1.267 3 I CB 0.463 38.470 38.000 0.012 0.000 1.386 3 I HN 0.804 nan 8.210 nan 0.000 0.476 4 N N 5.281 123.983 118.700 0.003 0.000 2.439 4 N HA 0.265 5.005 4.740 -0.000 0.000 0.243 4 N C 1.416 176.925 175.510 -0.000 0.000 1.088 4 N CA 0.529 53.580 53.050 0.001 0.000 0.940 4 N CB 1.518 40.003 38.487 -0.002 0.000 1.180 4 N HN 0.855 nan 8.380 nan 0.000 0.505 5 K N 2.176 122.578 120.400 0.003 0.000 2.209 5 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 5 K C 1.698 178.299 176.600 0.000 0.000 1.048 5 K CA 1.126 57.416 56.287 0.005 0.000 0.940 5 K CB -0.209 32.295 32.500 0.007 0.000 0.729 5 K HN 0.426 nan 8.250 nan 0.000 0.451 6 Q N 0.316 120.114 119.800 -0.002 0.000 2.230 6 Q HA 0.050 4.390 4.340 -0.000 0.000 0.202 6 Q C 1.105 177.098 176.000 -0.011 0.000 0.963 6 Q CA 0.564 56.363 55.803 -0.005 0.000 0.866 6 Q CB -0.500 28.235 28.738 -0.005 0.000 0.931 6 Q HN 0.514 nan 8.270 nan 0.000 0.452 7 S N 1.761 117.452 115.700 -0.014 0.000 2.549 7 S HA 0.062 4.532 4.470 -0.000 0.000 0.286 7 S C -1.644 172.935 174.600 -0.035 0.000 1.314 7 S CA -1.185 57.001 58.200 -0.023 0.000 1.062 7 S CB 0.741 63.927 63.200 -0.023 0.000 0.865 7 S HN -0.042 nan 8.310 nan 0.000 0.498 8 P HA 0.066 nan 4.420 nan 0.000 0.228 8 P C 0.411 177.655 177.300 -0.092 0.000 1.151 8 P CA 0.659 63.725 63.100 -0.056 0.000 0.770 8 P CB -0.364 31.303 31.700 -0.056 0.000 0.786 9 I N -0.253 120.250 120.570 -0.112 0.000 2.588 9 I HA 0.269 4.439 4.170 -0.000 0.000 0.283 9 I C -2.077 173.958 176.117 -0.137 0.000 1.119 9 I CA -2.599 58.593 61.300 -0.180 0.000 1.419 9 I CB -1.134 36.774 38.000 -0.154 0.000 1.394 9 I HN -0.131 nan 8.210 nan 0.000 0.562 10 P HA 0.415 nan 4.420 nan 0.000 0.271 10 P C 1.294 178.514 177.300 -0.134 0.000 1.218 10 P CA 0.591 63.611 63.100 -0.135 0.000 0.780 10 P CB 0.576 32.153 31.700 -0.205 0.000 0.901 11 I N 2.201 122.767 120.570 -0.007 0.000 2.361 11 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 11 I C 2.206 178.350 176.117 0.045 0.000 1.133 11 I CA 1.888 63.203 61.300 0.024 0.000 1.413 11 I CB -2.364 35.670 38.000 0.057 0.000 1.073 11 I HN 0.590 nan 8.210 nan 0.000 0.424 12 Y N -0.640 119.703 120.300 0.071 0.000 2.114 12 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 12 Y C 2.466 178.417 175.900 0.085 0.000 1.143 12 Y CA 1.844 59.981 58.100 0.062 0.000 1.135 12 Y CB -1.503 36.990 38.460 0.055 0.000 0.980 12 Y HN 0.367 nan 8.280 nan 0.000 0.499 13 Y N 1.579 121.258 120.300 -1.036 0.000 2.151 13 Y HA -0.315 4.235 4.550 -0.000 0.000 0.284 13 Y C 2.499 178.249 175.900 -0.249 0.000 1.166 13 Y CA 2.396 60.106 58.100 -0.649 0.000 1.163 13 Y CB -0.319 37.722 38.460 -0.699 0.000 0.974 13 Y HN 0.345 nan 8.280 nan 0.000 0.511 14 Q N -0.647 119.151 119.800 -0.004 0.000 2.167 14 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 14 Q C 2.586 178.579 176.000 -0.012 0.000 0.970 14 Q CA 1.717 57.530 55.803 0.017 0.000 0.855 14 Q CB -0.356 28.391 28.738 0.016 0.000 0.911 14 Q HN 0.663 nan 8.270 nan 0.000 0.438 15 I N -0.222 120.345 120.570 -0.003 0.000 2.315 15 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 15 I C 2.248 178.356 176.117 -0.014 0.000 1.117 15 I CA 1.589 62.895 61.300 0.010 0.000 1.404 15 I CB -0.945 37.085 38.000 0.050 0.000 1.071 15 I HN 0.214 nan 8.210 nan 0.000 0.419 16 M N -0.642 118.932 119.600 -0.044 0.000 2.067 16 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 16 M C 2.318 178.551 176.300 -0.111 0.000 1.069 16 M CA 1.946 57.194 55.300 -0.086 0.000 1.117 16 M CB -0.456 32.049 32.600 -0.158 0.000 1.334 16 M HN 0.460 nan 8.290 nan 0.000 0.407 17 E N 0.367 120.476 120.200 -0.151 0.000 2.110 17 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 17 E C 2.396 178.968 176.600 -0.045 0.000 0.988 17 E CA 1.852 58.189 56.400 -0.105 0.000 0.804 17 E CB -0.554 29.101 29.700 -0.075 0.000 0.745 17 E HN 0.692 nan 8.360 nan 0.000 0.458 18 Q N 0.429 120.211 119.800 -0.031 0.000 2.224 18 Q HA -0.044 4.296 4.340 -0.000 0.000 0.203 18 Q C 2.185 178.174 176.000 -0.018 0.000 0.970 18 Q CA 1.062 56.855 55.803 -0.016 0.000 0.865 18 Q CB -0.446 28.286 28.738 -0.009 0.000 0.922 18 Q HN 0.122 nan 8.270 nan 0.000 0.445 19 L N -0.066 121.142 121.223 -0.025 0.000 2.249 19 L HA 0.108 4.447 4.340 -0.000 0.000 0.207 19 L C 2.319 179.175 176.870 -0.022 0.000 1.090 19 L CA 1.596 56.423 54.840 -0.023 0.000 0.802 19 L CB -0.218 41.827 42.059 -0.024 0.000 0.947 19 L HN 0.333 nan 8.230 nan 0.000 0.453 20 K N -0.661 119.722 120.400 -0.029 0.000 2.032 20 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 20 K C 1.957 178.549 176.600 -0.014 0.000 1.048 20 K CA 1.958 58.230 56.287 -0.024 0.000 0.927 20 K CB -0.471 32.008 32.500 -0.036 0.000 0.712 20 K HN 0.495 nan 8.250 nan 0.000 0.441 21 T N -0.101 114.446 114.554 -0.012 0.000 2.951 21 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 21 T C 2.101 176.798 174.700 -0.005 0.000 1.073 21 T CA 1.555 63.652 62.100 -0.004 0.000 1.134 21 T CB -0.515 68.352 68.868 -0.001 0.000 0.884 21 T HN 0.286 nan 8.240 nan 0.000 0.479 22 Q N 0.245 120.040 119.800 -0.008 0.000 2.172 22 Q HA 0.353 4.693 4.340 -0.000 0.000 0.200 22 Q C 2.610 178.605 176.000 -0.008 0.000 0.964 22 Q CA 1.796 57.594 55.803 -0.009 0.000 0.855 22 Q CB -1.420 27.311 28.738 -0.013 0.000 0.918 22 Q HN 1.066 nan 8.270 nan 0.000 0.444 23 I N 0.421 120.987 120.570 -0.008 0.000 2.500 23 I HA 0.203 4.373 4.170 -0.000 0.000 0.252 23 I C 2.730 178.847 176.117 0.000 0.000 1.142 23 I CA 2.235 63.533 61.300 -0.003 0.000 1.451 23 I CB -1.628 36.371 38.000 -0.002 0.000 1.093 23 I HN 0.683 nan 8.210 nan 0.000 0.430 24 K N 1.060 121.459 120.400 -0.001 0.000 2.031 24 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 24 K C 2.177 178.777 176.600 0.001 0.000 1.049 24 K CA 1.881 58.168 56.287 0.000 0.000 0.939 24 K CB -2.218 30.282 32.500 0.001 0.000 0.717 24 K HN 0.994 nan 8.250 nan 0.000 0.438 25 N N 0.115 118.815 118.700 0.000 0.000 2.331 25 N HA 0.242 4.982 4.740 -0.000 0.000 0.180 25 N C 1.642 177.152 175.510 0.000 0.000 1.019 25 N CA 1.572 54.623 53.050 0.001 0.000 0.881 25 N CB -0.205 38.283 38.487 0.001 0.000 0.972 25 N HN 1.521 nan 8.380 nan 0.000 0.435 26 G N -2.540 106.260 108.800 -0.000 0.000 2.683 26 G HA2 0.250 4.210 3.960 -0.000 0.000 0.234 26 G HA3 0.250 4.210 3.960 -0.000 0.000 0.234 26 G C 0.457 175.356 174.900 -0.001 0.000 1.135 26 G CA 1.178 46.278 45.100 0.001 0.000 0.975 26 G HN 1.136 nan 8.290 nan 0.000 0.511 27 E N -1.639 118.558 120.200 -0.004 0.000 2.371 27 E HA 0.722 5.072 4.350 -0.000 0.000 0.194 27 E C 1.428 178.023 176.600 -0.009 0.000 1.012 27 E CA 1.830 58.226 56.400 -0.007 0.000 0.860 27 E CB 0.067 29.761 29.700 -0.011 0.000 0.811 27 E HN 2.463 nan 8.360 nan 0.000 0.502 28 L N -0.431 120.788 121.223 -0.007 0.000 2.562 28 L HA 0.895 5.235 4.340 -0.000 0.000 0.266 28 L C 0.127 177.001 176.870 0.007 0.000 0.949 28 L CA -0.535 54.301 54.840 -0.006 0.000 0.879 28 L CB 0.389 42.436 42.059 -0.021 0.000 1.278 28 L HN 0.632 nan 8.230 nan 0.000 0.404 29 Q N 3.170 122.978 119.800 0.014 0.000 2.392 29 Q HA 0.621 4.961 4.340 -0.000 0.000 0.262 29 Q C -1.784 174.243 176.000 0.046 0.000 1.003 29 Q CA -0.737 55.082 55.803 0.026 0.000 0.888 29 Q CB -0.642 28.110 28.738 0.025 0.000 1.260 29 Q HN 0.936 nan 8.270 nan 0.000 0.435 30 P HA 0.288 nan 4.420 nan 0.000 0.271 30 P C 0.369 177.743 177.300 0.125 0.000 1.238 30 P CA 1.140 64.298 63.100 0.097 0.000 0.794 30 P CB -0.106 31.647 31.700 0.088 0.000 0.959 31 D N -2.268 118.250 120.400 0.196 0.000 2.945 31 D HA -0.197 4.443 4.640 -0.000 0.000 0.225 31 D C -0.055 176.406 176.300 0.268 0.000 1.158 31 D CA 1.558 55.693 54.000 0.224 0.000 0.805 31 D CB -2.215 38.661 40.800 0.126 0.000 1.098 31 D HN 0.474 nan 8.370 nan 0.000 0.426 32 M N -0.059 119.704 119.600 0.271 0.000 2.263 32 M HA 0.571 5.050 4.480 -0.000 0.000 0.295 32 M C -2.735 173.552 176.300 -0.023 0.000 1.028 32 M CA -2.186 53.211 55.300 0.161 0.000 0.921 32 M CB 2.580 35.215 32.600 0.058 0.000 1.601 32 M HN -0.003 nan 8.290 nan 0.000 0.440 33 P HA 0.306 nan 4.420 nan 0.000 0.271 33 P C -0.437 176.611 177.300 -0.420 0.000 1.216 33 P CA -0.224 62.369 63.100 -0.844 0.000 0.771 33 P CB 0.167 31.401 31.700 -0.776 0.000 0.864 34 L N 3.924 124.903 121.223 -0.407 0.000 2.490 34 L HA 0.778 5.118 4.340 -0.000 0.000 0.245 34 L C -0.917 175.837 176.870 -0.192 0.000 1.185 34 L CA -1.029 53.674 54.840 -0.228 0.000 0.813 34 L CB -1.992 39.957 42.059 -0.184 0.000 1.233 34 L HN 0.546 nan 8.230 nan 0.000 0.489 35 P HA 0.570 nan 4.420 nan 0.000 0.270 35 P C 0.263 177.505 177.300 -0.097 0.000 1.223 35 P CA 0.555 63.598 63.100 -0.096 0.000 0.785 35 P CB -0.141 31.520 31.700 -0.065 0.000 0.923 36 S N -0.293 115.362 115.700 -0.076 0.000 2.584 36 S HA 0.450 4.920 4.470 -0.000 0.000 0.270 36 S C 1.698 176.269 174.600 -0.049 0.000 1.346 36 S CA 0.687 58.849 58.200 -0.064 0.000 1.018 36 S CB -0.156 63.014 63.200 -0.049 0.000 0.899 36 S HN 0.885 nan 8.310 nan 0.000 0.542 37 E N 0.674 120.848 120.200 -0.042 0.000 2.153 37 E HA -0.041 4.308 4.350 -0.000 0.000 0.194 37 E C 2.245 178.833 176.600 -0.020 0.000 0.988 37 E CA 2.007 58.390 56.400 -0.029 0.000 0.811 37 E CB -1.121 28.565 29.700 -0.024 0.000 0.746 37 E HN 0.972 nan 8.360 nan 0.000 0.466 38 R N -0.220 120.268 120.500 -0.021 0.000 2.200 38 R HA 0.337 4.677 4.340 -0.000 0.000 0.208 38 R C 2.411 178.701 176.300 -0.016 0.000 1.033 38 R CA 1.751 57.842 56.100 -0.015 0.000 1.000 38 R CB -1.205 29.087 30.300 -0.014 0.000 0.906 38 R HN 0.728 nan 8.270 nan 0.000 0.462 39 E N -1.057 119.129 120.200 -0.022 0.000 2.051 39 E HA -0.052 4.298 4.350 -0.000 0.000 0.189 39 E C 2.400 178.989 176.600 -0.019 0.000 0.979 39 E CA 1.458 57.844 56.400 -0.023 0.000 0.803 39 E CB -1.332 28.349 29.700 -0.031 0.000 0.761 39 E HN 1.039 nan 8.360 nan 0.000 0.451 40 Y N -0.009 120.278 120.300 -0.020 0.000 2.314 40 Y HA 0.390 4.940 4.550 -0.000 0.000 0.293 40 Y C 2.971 178.867 175.900 -0.006 0.000 1.129 40 Y CA 1.779 59.870 58.100 -0.015 0.000 1.201 40 Y CB -0.903 37.547 38.460 -0.017 0.000 0.999 40 Y HN 0.554 nan 8.280 nan 0.000 0.541 41 A N 0.493 123.311 122.820 -0.005 0.000 1.933 41 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 41 A C 2.081 179.665 177.584 0.000 0.000 1.175 41 A CA 2.389 54.427 52.037 0.001 0.000 0.628 41 A CB -1.124 17.876 19.000 0.000 0.000 0.814 41 A HN 0.915 nan 8.150 nan 0.000 0.444 42 E N -1.665 118.533 120.200 -0.004 0.000 2.216 42 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 42 E C 2.123 178.721 176.600 -0.004 0.000 0.988 42 E CA 1.638 58.036 56.400 -0.004 0.000 0.834 42 E CB -1.211 28.485 29.700 -0.006 0.000 0.772 42 E HN 0.909 nan 8.360 nan 0.000 0.479 43 Q N -1.462 118.335 119.800 -0.005 0.000 2.083 43 Q HA 0.242 4.582 4.340 -0.000 0.000 0.198 43 Q C 2.364 178.363 176.000 -0.002 0.000 0.969 43 Q CA 2.111 57.910 55.803 -0.006 0.000 0.838 43 Q CB -1.080 27.653 28.738 -0.009 0.000 0.900 43 Q HN 1.236 nan 8.270 nan 0.000 0.436 44 F N -0.818 119.132 119.950 0.000 0.000 2.530 44 F HA 0.496 5.023 4.527 -0.000 0.000 0.292 44 F C 2.070 177.873 175.800 0.006 0.000 1.109 44 F CA 0.659 58.661 58.000 0.004 0.000 1.450 44 F CB -0.054 38.950 39.000 0.008 0.000 1.114 44 F HN 1.021 nan 8.300 nan 0.000 0.560 45 G N -0.170 108.634 108.800 0.006 0.000 2.207 45 G HA2 0.341 4.301 3.960 -0.000 0.000 0.216 45 G HA3 0.341 4.301 3.960 -0.000 0.000 0.216 45 G C -0.273 174.633 174.900 0.011 0.000 1.053 45 G CA 0.155 45.259 45.100 0.007 0.000 0.764 45 G HN 2.081 nan 8.290 nan 0.000 0.495 46 I N -1.455 119.123 120.570 0.013 0.000 3.170 46 I HA 1.013 5.182 4.170 -0.000 0.000 0.312 46 I C 0.891 177.018 176.117 0.018 0.000 1.085 46 I CA -0.358 60.953 61.300 0.020 0.000 0.999 46 I CB 1.079 39.096 38.000 0.029 0.000 1.233 46 I HN 1.641 nan 8.210 nan 0.000 0.467 47 S N 0.666 116.379 115.700 0.022 0.000 2.576 47 S HA 0.571 5.041 4.470 -0.000 0.000 0.276 47 S C 1.612 176.222 174.600 0.015 0.000 1.339 47 S CA 0.383 58.593 58.200 0.017 0.000 1.039 47 S CB 0.139 63.350 63.200 0.018 0.000 0.902 47 S HN 2.119 nan 8.310 nan 0.000 0.516 48 R N 1.438 121.943 120.500 0.008 0.000 2.152 48 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 48 R C 1.948 178.249 176.300 0.002 0.000 1.117 48 R CA 1.993 58.094 56.100 0.003 0.000 0.981 48 R CB -1.116 29.183 30.300 -0.001 0.000 0.870 48 R HN 0.810 nan 8.270 nan 0.000 0.451 49 M N 0.926 120.527 119.600 0.002 0.000 2.132 49 M HA -0.085 4.394 4.480 -0.000 0.000 0.263 49 M C 2.203 178.501 176.300 -0.003 0.000 1.065 49 M CA 2.307 57.604 55.300 -0.005 0.000 1.122 49 M CB -0.869 31.727 32.600 -0.006 0.000 1.365 49 M HN 0.477 nan 8.290 nan 0.000 0.411 50 T N 0.288 114.855 114.554 0.022 0.000 2.746 50 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 50 T C 1.978 176.718 174.700 0.068 0.000 1.039 50 T CA 1.342 63.477 62.100 0.059 0.000 1.142 50 T CB -0.500 68.421 68.868 0.088 0.000 0.866 50 T HN 0.172 nan 8.240 nan 0.000 0.444 51 V N 1.240 121.179 119.914 0.042 0.000 2.515 51 V HA -0.095 4.025 4.120 -0.000 0.000 0.250 51 V C 2.622 178.726 176.094 0.016 0.000 1.058 51 V CA 1.435 63.755 62.300 0.033 0.000 1.064 51 V CB -0.631 31.201 31.823 0.015 0.000 0.675 51 V HN 0.347 nan 8.190 nan 0.000 0.461 52 R N 0.025 120.525 120.500 0.000 0.000 2.073 52 R HA -0.146 4.194 4.340 -0.000 0.000 0.229 52 R C 2.554 178.835 176.300 -0.031 0.000 1.120 52 R CA 1.631 57.723 56.100 -0.015 0.000 0.967 52 R CB -0.309 29.980 30.300 -0.019 0.000 0.862 52 R HN 0.604 nan 8.270 nan 0.000 0.436 53 Q N -0.006 119.759 119.800 -0.058 0.000 2.181 53 Q HA -0.092 4.248 4.340 -0.000 0.000 0.205 53 Q C 1.914 177.847 176.000 -0.113 0.000 0.980 53 Q CA 1.799 57.511 55.803 -0.151 0.000 0.862 53 Q CB -0.579 27.984 28.738 -0.292 0.000 0.905 53 Q HN 0.623 nan 8.270 nan 0.000 0.429 54 A N -0.012 122.822 122.820 0.023 0.000 1.861 54 A HA 0.186 4.506 4.320 -0.000 0.000 0.212 54 A C 2.368 179.981 177.584 0.048 0.000 1.199 54 A CA 1.105 53.213 52.037 0.119 0.000 0.613 54 A CB -0.200 18.905 19.000 0.175 0.000 0.846 54 A HN 0.528 nan 8.150 nan 0.000 0.446 55 L N 0.732 121.968 121.223 0.022 0.000 2.079 55 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 55 L C 3.042 179.914 176.870 0.003 0.000 1.081 55 L CA 1.900 56.742 54.840 0.004 0.000 0.752 55 L CB -0.501 41.552 42.059 -0.010 0.000 0.896 55 L HN 0.661 nan 8.230 nan 0.000 0.433 56 S N -0.814 114.884 115.700 -0.002 0.000 2.387 56 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 56 S C 1.699 176.302 174.600 0.004 0.000 1.026 56 S CA 0.975 59.175 58.200 -0.001 0.000 0.972 56 S CB -0.385 62.809 63.200 -0.011 0.000 0.814 56 S HN 0.351 nan 8.310 nan 0.000 0.477 57 N N 1.926 120.627 118.700 0.001 0.000 2.205 57 N HA 0.077 4.817 4.740 -0.000 0.000 0.186 57 N C 1.508 177.032 175.510 0.024 0.000 1.015 57 N CA 1.200 54.260 53.050 0.015 0.000 0.862 57 N CB -0.588 37.921 38.487 0.036 0.000 0.986 57 N HN 0.454 nan 8.380 nan 0.000 0.429 58 L N -0.491 120.744 121.223 0.021 0.000 2.418 58 L HA 0.041 4.381 4.340 -0.000 0.000 0.218 58 L C 1.754 178.641 176.870 0.027 0.000 1.125 58 L CA 0.093 54.943 54.840 0.017 0.000 0.835 58 L CB 0.096 42.160 42.059 0.008 0.000 0.953 58 L HN -0.009 nan 8.230 nan 0.000 0.454 59 V N -0.072 119.861 119.914 0.031 0.000 2.283 59 V HA -0.200 3.920 4.120 -0.000 0.000 0.243 59 V C 1.986 178.107 176.094 0.045 0.000 1.039 59 V CA 1.543 63.872 62.300 0.048 0.000 1.016 59 V CB -0.492 31.360 31.823 0.048 0.000 0.650 59 V HN 0.493 nan 8.190 nan 0.000 0.449 60 N N 0.817 119.537 118.700 0.034 0.000 2.443 60 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 60 N C 1.649 177.178 175.510 0.031 0.000 1.037 60 N CA 1.461 54.529 53.050 0.031 0.000 0.896 60 N CB -0.208 38.293 38.487 0.025 0.000 0.959 60 N HN 0.757 nan 8.380 nan 0.000 0.442 61 E N 0.073 120.291 120.200 0.030 0.000 2.474 61 E HA 0.317 4.667 4.350 -0.000 0.000 0.194 61 E C 1.466 178.083 176.600 0.027 0.000 1.041 61 E CA 0.725 57.141 56.400 0.027 0.000 0.874 61 E CB -0.623 29.089 29.700 0.019 0.000 0.914 61 E HN 0.343 nan 8.360 nan 0.000 0.498 62 G N -2.012 106.811 108.800 0.038 0.000 2.241 62 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.244 62 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.244 62 G C 1.757 176.693 174.900 0.059 0.000 0.998 62 G CA 1.126 46.253 45.100 0.045 0.000 0.621 62 G HN 1.510 nan 8.290 nan 0.000 0.519 63 L N -0.707 120.546 121.223 0.049 0.000 2.217 63 L HA 0.765 5.105 4.340 -0.000 0.000 0.211 63 L C 1.870 178.790 176.870 0.083 0.000 1.107 63 L CA 2.747 57.618 54.840 0.052 0.000 0.783 63 L CB -1.207 40.867 42.059 0.025 0.000 0.919 63 L HN 1.966 nan 8.230 nan 0.000 0.442 64 L N -0.884 120.392 121.223 0.087 0.000 2.386 64 L HA 0.806 5.146 4.340 -0.000 0.000 0.271 64 L C -0.462 176.502 176.870 0.156 0.000 0.993 64 L CA -1.177 53.715 54.840 0.087 0.000 0.819 64 L CB 0.634 42.706 42.059 0.021 0.000 1.294 64 L HN 0.783 nan 8.230 nan 0.000 0.414 65 Y N 0.804 121.163 120.300 0.098 0.000 2.598 65 Y HA 0.915 5.465 4.550 -0.000 0.000 0.340 65 Y C -0.025 175.988 175.900 0.189 0.000 1.038 65 Y CA -1.570 56.588 58.100 0.096 0.000 1.100 65 Y CB 1.414 39.900 38.460 0.042 0.000 1.281 65 Y HN 0.877 nan 8.280 nan 0.000 0.488 66 R N 1.611 122.277 120.500 0.277 0.000 2.670 66 R HA 0.896 5.236 4.340 -0.000 0.000 0.289 66 R C -1.331 175.141 176.300 0.288 0.000 0.965 66 R CA -0.839 55.418 56.100 0.262 0.000 0.899 66 R CB 1.228 31.623 30.300 0.158 0.000 1.173 66 R HN 0.914 nan 8.270 nan 0.000 0.456 67 L N 0.322 121.711 121.223 0.277 0.000 2.334 67 L HA 0.841 5.181 4.340 -0.000 0.000 0.270 67 L C 0.676 177.629 176.870 0.138 0.000 1.018 67 L CA -0.876 54.041 54.840 0.128 0.000 0.811 67 L CB 0.290 42.299 42.059 -0.084 0.000 1.271 67 L HN 0.948 nan 8.230 nan 0.000 0.443 68 K N 1.342 121.788 120.400 0.077 0.000 2.315 68 K HA 0.491 4.811 4.320 -0.000 0.000 0.281 68 K C 1.313 177.958 176.600 0.075 0.000 1.086 68 K CA 0.568 56.893 56.287 0.064 0.000 1.042 68 K CB -1.071 31.451 32.500 0.036 0.000 0.949 68 K HN 2.857 nan 8.250 nan 0.000 0.450 69 G N 0.084 108.931 108.800 0.078 0.000 2.295 69 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.287 69 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.287 69 G C 0.722 175.678 174.900 0.093 0.000 1.055 69 G CA 1.199 46.340 45.100 0.069 0.000 0.922 69 G HN 1.905 nan 8.290 nan 0.000 0.503 70 R N -1.226 119.366 120.500 0.153 0.000 2.555 70 R HA 0.758 5.098 4.340 -0.000 0.000 0.312 70 R C 2.046 178.434 176.300 0.147 0.000 0.938 70 R CA 1.615 57.848 56.100 0.222 0.000 1.112 70 R CB -0.079 30.442 30.300 0.370 0.000 1.535 70 R HN 2.543 nan 8.270 nan 0.000 0.525 71 G N -1.931 106.922 108.800 0.089 0.000 2.428 71 G HA2 0.407 4.367 3.960 -0.000 0.000 0.202 71 G HA3 0.407 4.367 3.960 -0.000 0.000 0.202 71 G C 0.217 175.019 174.900 -0.164 0.000 1.247 71 G CA 0.041 45.063 45.100 -0.130 0.000 1.020 71 G HN 1.328 nan 8.290 nan 0.000 0.529 72 T N -0.642 113.683 114.554 -0.381 0.000 2.794 72 T HA 0.802 5.152 4.350 -0.000 0.000 0.280 72 T C -0.500 173.848 174.700 -0.586 0.000 0.987 72 T CA -0.273 61.653 62.100 -0.290 0.000 0.993 72 T CB 0.539 69.308 68.868 -0.166 0.000 0.939 72 T HN 0.925 nan 8.240 nan 0.000 0.449 73 F N 1.147 120.830 119.950 -0.444 0.000 2.561 73 F HA 0.638 5.165 4.527 -0.000 0.000 0.321 73 F C 0.543 176.074 175.800 -0.448 0.000 1.065 73 F CA -1.337 56.330 58.000 -0.555 0.000 0.934 73 F CB 1.828 40.204 39.000 -1.041 0.000 1.215 73 F HN 0.531 nan 8.300 nan 0.000 0.471 74 V N 1.690 121.580 119.914 -0.040 0.000 2.427 74 V HA 0.573 4.692 4.120 -0.000 0.000 0.268 74 V C 0.556 176.757 176.094 0.178 0.000 1.046 74 V CA -0.259 62.066 62.300 0.040 0.000 0.970 74 V CB -0.078 31.765 31.823 0.033 0.000 1.001 74 V HN 0.969 nan 8.190 nan 0.000 0.476 75 S N 4.042 119.892 115.700 0.251 0.000 2.563 75 S HA 0.512 4.982 4.470 -0.000 0.000 0.294 75 S C 0.755 175.471 174.600 0.192 0.000 1.279 75 S CA 0.512 58.917 58.200 0.342 0.000 1.069 75 S CB -0.332 63.000 63.200 0.220 0.000 0.828 75 S HN 1.856 nan 8.310 nan 0.000 0.497 76 K N 1.859 122.355 120.400 0.161 0.000 2.219 76 K HA 0.734 5.054 4.320 -0.000 0.000 0.258 76 K C -1.127 175.489 176.600 0.028 0.000 1.008 76 K CA -0.538 55.794 56.287 0.074 0.000 0.928 76 K CB -1.285 31.238 32.500 0.038 0.000 0.983 76 K HN 1.143 nan 8.250 nan 0.000 0.484 77 P HA 0.536 nan 4.420 nan 0.000 0.281 77 P C -0.222 177.065 177.300 -0.022 0.000 1.286 77 P CA 0.538 63.635 63.100 -0.004 0.000 0.772 77 P CB -0.298 31.398 31.700 -0.006 0.000 0.862 78 K N 3.746 124.130 120.400 -0.026 0.000 2.290 78 K HA 0.534 4.854 4.320 -0.000 0.000 0.250 78 K C 0.372 176.948 176.600 -0.040 0.000 1.092 78 K CA -0.165 56.100 56.287 -0.037 0.000 1.006 78 K CB 0.143 32.621 32.500 -0.036 0.000 1.549 78 K HN 0.497 nan 8.250 nan 0.000 0.436 79 M N 1.822 121.391 119.600 -0.052 0.000 2.637 79 M HA 0.128 4.608 4.480 -0.000 0.000 0.286 79 M C 1.637 177.882 176.300 -0.090 0.000 1.246 79 M CA 0.406 55.669 55.300 -0.062 0.000 0.978 79 M CB -0.370 32.194 32.600 -0.060 0.000 1.417 79 M HN 0.792 nan 8.290 nan 0.000 0.487 80 E N 0.902 121.055 120.200 -0.079 0.000 2.008 80 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 80 E C 1.869 178.429 176.600 -0.067 0.000 0.986 80 E CA 1.510 57.855 56.400 -0.092 0.000 0.807 80 E CB -0.350 29.309 29.700 -0.069 0.000 0.766 80 E HN 0.448 nan 8.360 nan 0.000 0.450 81 Q N -0.237 119.549 119.800 -0.024 0.000 2.167 81 Q HA 0.121 4.461 4.340 -0.000 0.000 0.202 81 Q C 2.192 178.218 176.000 0.043 0.000 0.970 81 Q CA 1.894 57.708 55.803 0.019 0.000 0.855 81 Q CB -0.417 28.340 28.738 0.032 0.000 0.911 81 Q HN 0.573 nan 8.270 nan 0.000 0.438 82 A N -0.575 122.252 122.820 0.011 0.000 1.858 82 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 82 A C 1.637 179.245 177.584 0.039 0.000 1.190 82 A CA 1.455 53.503 52.037 0.020 0.000 0.617 82 A CB -0.387 18.601 19.000 -0.021 0.000 0.827 82 A HN 0.392 nan 8.150 nan 0.000 0.443 83 L N -1.842 119.353 121.223 -0.047 0.000 2.556 83 L HA 0.218 4.558 4.340 -0.000 0.000 0.226 83 L C 2.719 179.375 176.870 -0.356 0.000 1.089 83 L CA 1.636 56.411 54.840 -0.107 0.000 0.864 83 L CB -0.334 41.701 42.059 -0.040 0.000 1.067 83 L HN 0.554 nan 8.230 nan 0.000 0.477 84 Q N -0.931 118.690 119.800 -0.298 0.000 2.245 84 Q HA 0.576 4.916 4.340 -0.000 0.000 0.236 84 Q C 1.066 177.039 176.000 -0.045 0.000 0.842 84 Q CA 0.654 56.270 55.803 -0.312 0.000 0.945 84 Q CB 0.340 28.908 28.738 -0.283 0.000 1.122 84 Q HN 0.387 nan 8.270 nan 0.000 0.506 85 G N -0.608 108.274 108.800 0.136 0.000 3.264 85 G HA2 0.603 4.563 3.960 -0.000 0.000 0.168 85 G HA3 0.603 4.563 3.960 -0.000 0.000 0.168 85 G C -1.138 173.945 174.900 0.305 0.000 1.145 85 G CA 0.052 45.290 45.100 0.230 0.000 0.855 85 G HN 0.677 nan 8.290 nan 0.000 0.629 86 L N 1.168 122.502 121.223 0.185 0.000 2.409 86 L HA 0.746 5.086 4.340 -0.000 0.000 0.272 86 L C -0.132 176.840 176.870 0.170 0.000 0.980 86 L CA -0.190 54.753 54.840 0.172 0.000 0.826 86 L CB 1.924 44.091 42.059 0.179 0.000 1.268 86 L HN 0.822 nan 8.230 nan 0.000 0.407 87 T N 0.624 115.264 114.554 0.144 0.000 2.916 87 T HA 0.718 5.068 4.350 -0.000 0.000 0.292 87 T C -0.311 174.384 174.700 -0.009 0.000 1.064 87 T CA -0.715 61.438 62.100 0.089 0.000 1.011 87 T CB 1.620 70.517 68.868 0.047 0.000 1.152 87 T HN 0.595 nan 8.240 nan 0.000 0.510 88 S N -0.681 114.883 115.700 -0.228 0.000 2.722 88 S HA 0.494 4.964 4.470 -0.000 0.000 0.292 88 S C 0.824 175.372 174.600 -0.086 0.000 1.135 88 S CA -0.862 57.079 58.200 -0.431 0.000 1.003 88 S CB 0.465 62.917 63.200 -1.247 0.000 1.067 88 S HN 0.708 nan 8.310 nan 0.000 0.546 89 F N 2.629 122.512 119.950 -0.110 0.000 2.079 89 F HA -0.276 4.251 4.527 -0.000 0.000 0.296 89 F C 2.242 178.051 175.800 0.015 0.000 1.084 89 F CA 2.835 60.848 58.000 0.020 0.000 1.236 89 F CB -1.131 37.886 39.000 0.029 0.000 0.984 89 F HN 0.683 nan 8.300 nan 0.000 0.488 90 T N -0.161 114.423 114.554 0.050 0.000 2.665 90 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 90 T C 2.066 176.712 174.700 -0.091 0.000 1.035 90 T CA 2.330 64.419 62.100 -0.018 0.000 1.151 90 T CB -0.924 67.981 68.868 0.062 0.000 0.862 90 T HN 0.619 nan 8.240 nan 0.000 0.438 91 E N 0.991 121.154 120.200 -0.062 0.000 2.170 91 E HA 0.053 4.403 4.350 -0.000 0.000 0.191 91 E C 1.931 178.492 176.600 -0.065 0.000 0.981 91 E CA 1.504 57.878 56.400 -0.044 0.000 0.830 91 E CB -1.527 28.171 29.700 -0.003 0.000 0.775 91 E HN 0.802 nan 8.360 nan 0.000 0.470 92 D N 0.572 120.925 120.400 -0.077 0.000 2.123 92 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 92 D C 2.077 178.307 176.300 -0.116 0.000 0.992 92 D CA 1.924 55.886 54.000 -0.063 0.000 0.833 92 D CB -0.443 40.361 40.800 0.005 0.000 0.954 92 D HN 0.313 nan 8.370 nan 0.000 0.455 93 M N 0.471 119.922 119.600 -0.248 0.000 2.132 93 M HA 0.023 4.503 4.480 -0.000 0.000 0.263 93 M C 2.952 179.171 176.300 -0.136 0.000 1.065 93 M CA 1.951 57.097 55.300 -0.257 0.000 1.122 93 M CB -1.049 31.253 32.600 -0.497 0.000 1.365 93 M HN 0.512 nan 8.290 nan 0.000 0.411 94 K N 0.660 120.992 120.400 -0.113 0.000 2.147 94 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 94 K C 1.963 178.538 176.600 -0.041 0.000 1.049 94 K CA 1.884 58.136 56.287 -0.059 0.000 0.936 94 K CB -1.503 30.973 32.500 -0.040 0.000 0.722 94 K HN 0.654 nan 8.250 nan 0.000 0.446 95 S N -1.085 114.587 115.700 -0.047 0.000 2.527 95 S HA 0.103 4.573 4.470 -0.000 0.000 0.222 95 S C 2.154 176.731 174.600 -0.038 0.000 0.985 95 S CA 0.751 58.929 58.200 -0.036 0.000 0.921 95 S CB 0.119 63.297 63.200 -0.036 0.000 0.772 95 S HN 0.731 nan 8.310 nan 0.000 0.529 96 R N 1.126 121.599 120.500 -0.045 0.000 2.312 96 R HA 0.605 4.945 4.340 -0.000 0.000 0.205 96 R C 1.536 177.822 176.300 -0.024 0.000 0.904 96 R CA 0.694 56.772 56.100 -0.037 0.000 1.052 96 R CB -1.416 28.861 30.300 -0.039 0.000 1.014 96 R HN 1.290 nan 8.270 nan 0.000 0.503 97 G N 0.064 108.849 108.800 -0.024 0.000 2.140 97 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.211 97 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.211 97 G C -0.011 174.880 174.900 -0.016 0.000 1.013 97 G CA 0.250 45.343 45.100 -0.013 0.000 0.705 97 G HN 0.492 nan 8.290 nan 0.000 0.508 98 M N 0.201 119.783 119.600 -0.030 0.000 2.530 98 M HA 0.503 4.983 4.480 -0.000 0.000 0.307 98 M C 0.148 176.426 176.300 -0.037 0.000 1.161 98 M CA -0.750 54.533 55.300 -0.028 0.000 0.903 98 M CB 2.282 34.869 32.600 -0.022 0.000 1.711 98 M HN 0.112 nan 8.290 nan 0.000 0.451 99 T N 3.938 118.483 114.554 -0.015 0.000 2.727 99 T HA 0.376 4.726 4.350 -0.000 0.000 0.295 99 T C -2.325 172.391 174.700 0.026 0.000 0.915 99 T CA -1.440 60.661 62.100 0.001 0.000 1.066 99 T CB 0.264 69.138 68.868 0.010 0.000 0.891 99 T HN 0.361 nan 8.240 nan 0.000 0.516 100 P HA 0.600 nan 4.420 nan 0.000 0.274 100 P C 0.022 177.438 177.300 0.194 0.000 1.256 100 P CA -0.109 63.053 63.100 0.103 0.000 0.795 100 P CB 0.886 32.588 31.700 0.003 0.000 1.038 101 G N -1.959 107.029 108.800 0.313 0.000 2.338 101 G HA2 0.551 4.511 3.960 -0.000 0.000 0.295 101 G HA3 0.551 4.511 3.960 -0.000 0.000 0.295 101 G C -1.754 173.220 174.900 0.123 0.000 1.461 101 G CA 0.200 45.407 45.100 0.179 0.000 0.817 101 G HN 0.672 nan 8.290 nan 0.000 0.556 102 S N -1.594 114.135 115.700 0.048 0.000 2.536 102 S HA 1.058 5.528 4.470 -0.000 0.000 0.271 102 S C 0.083 174.667 174.600 -0.027 0.000 1.134 102 S CA 0.771 58.951 58.200 -0.032 0.000 0.897 102 S CB 1.199 64.369 63.200 -0.050 0.000 1.094 102 S HN 2.001 nan 8.310 nan 0.000 0.473 103 R N -0.365 120.096 120.500 -0.065 0.000 2.719 103 R HA 1.041 5.381 4.340 -0.000 0.000 0.233 103 R C -0.053 176.185 176.300 -0.103 0.000 1.257 103 R CA -0.012 56.051 56.100 -0.062 0.000 1.109 103 R CB -0.603 29.660 30.300 -0.061 0.000 1.447 103 R HN 2.326 nan 8.270 nan 0.000 0.537 104 L N -0.836 120.319 121.223 -0.114 0.000 2.409 104 L HA 0.820 5.160 4.340 -0.000 0.000 0.272 104 L C 1.386 178.166 176.870 -0.150 0.000 0.980 104 L CA -0.101 54.634 54.840 -0.176 0.000 0.826 104 L CB 0.588 42.507 42.059 -0.233 0.000 1.268 104 L HN 1.501 nan 8.230 nan 0.000 0.407 105 I N 0.320 120.792 120.570 -0.163 0.000 2.681 105 I HA 0.635 4.804 4.170 -0.000 0.000 0.247 105 I C 0.873 176.912 176.117 -0.131 0.000 1.091 105 I CA 1.648 62.871 61.300 -0.129 0.000 1.442 105 I CB -0.485 37.443 38.000 -0.119 0.000 1.219 105 I HN 1.216 nan 8.210 nan 0.000 0.451 106 D N -2.529 117.775 120.400 -0.160 0.000 2.661 106 D HA 0.714 5.354 4.640 -0.000 0.000 0.228 106 D C -1.011 175.171 176.300 -0.197 0.000 1.183 106 D CA 0.212 54.124 54.000 -0.147 0.000 0.844 106 D CB 0.924 41.660 40.800 -0.107 0.000 1.555 106 D HN 1.823 nan 8.370 nan 0.000 0.453 107 Y N -1.207 118.997 120.300 -0.159 0.000 2.516 107 Y HA 0.717 5.267 4.550 -0.000 0.000 0.329 107 Y C 0.038 175.907 175.900 -0.051 0.000 1.095 107 Y CA 0.006 58.015 58.100 -0.151 0.000 1.213 107 Y CB 0.083 38.407 38.460 -0.227 0.000 1.109 107 Y HN 1.405 nan 8.280 nan 0.000 0.630 108 Q N 1.438 121.209 119.800 -0.048 0.000 2.394 108 Q HA 0.808 5.148 4.340 -0.000 0.000 0.259 108 Q C -0.071 175.918 176.000 -0.019 0.000 1.021 108 Q CA -0.268 55.518 55.803 -0.027 0.000 0.805 108 Q CB 0.566 29.284 28.738 -0.034 0.000 1.226 108 Q HN 2.344 nan 8.270 nan 0.000 0.476 109 L N 1.715 122.932 121.223 -0.010 0.000 2.565 109 L HA 0.696 5.036 4.340 -0.000 0.000 0.275 109 L C 0.794 177.623 176.870 -0.068 0.000 1.137 109 L CA 0.525 55.337 54.840 -0.047 0.000 0.915 109 L CB -1.298 40.697 42.059 -0.106 0.000 1.232 109 L HN 1.377 nan 8.230 nan 0.000 0.473 110 I N 1.669 122.216 120.570 -0.038 0.000 2.664 110 I HA 0.723 4.893 4.170 -0.000 0.000 0.308 110 I C 0.644 176.746 176.117 -0.024 0.000 0.984 110 I CA -0.348 60.944 61.300 -0.013 0.000 1.213 110 I CB 0.506 38.531 38.000 0.043 0.000 1.379 110 I HN 1.105 nan 8.210 nan 0.000 0.501 111 D N 2.354 122.741 120.400 -0.021 0.000 2.360 111 D HA 0.674 5.314 4.640 -0.000 0.000 0.242 111 D C 0.523 176.823 176.300 -0.001 0.000 1.184 111 D CA 0.263 54.248 54.000 -0.023 0.000 0.930 111 D CB 0.558 41.344 40.800 -0.024 0.000 1.161 111 D HN 1.913 nan 8.370 nan 0.000 0.447 112 S N 0.097 115.794 115.700 -0.004 0.000 2.465 112 S HA 0.572 5.042 4.470 -0.000 0.000 0.279 112 S C 0.666 175.264 174.600 -0.004 0.000 1.201 112 S CA 0.007 58.209 58.200 0.003 0.000 1.053 112 S CB -0.166 63.037 63.200 0.005 0.000 0.953 112 S HN 0.962 nan 8.310 nan 0.000 0.488 113 T N -0.634 113.914 114.554 -0.010 0.000 2.927 113 T HA 0.686 5.036 4.350 -0.000 0.000 0.281 113 T C 1.236 175.925 174.700 -0.018 0.000 0.998 113 T CA 0.193 62.284 62.100 -0.016 0.000 1.019 113 T CB 0.879 69.733 68.868 -0.023 0.000 1.061 113 T HN 0.724 nan 8.240 nan 0.000 0.518 114 E N 0.098 120.289 120.200 -0.015 0.000 2.160 114 E HA -0.068 4.281 4.350 -0.000 0.000 0.195 114 E C 2.216 178.804 176.600 -0.020 0.000 0.991 114 E CA 2.115 58.507 56.400 -0.013 0.000 0.810 114 E CB -1.704 27.991 29.700 -0.010 0.000 0.742 114 E HN 0.992 nan 8.360 nan 0.000 0.466 115 E N -0.592 119.590 120.200 -0.030 0.000 2.208 115 E HA 0.312 4.662 4.350 -0.000 0.000 0.193 115 E C 2.329 178.893 176.600 -0.061 0.000 0.988 115 E CA 1.498 57.873 56.400 -0.042 0.000 0.828 115 E CB -0.967 28.703 29.700 -0.051 0.000 0.763 115 E HN 1.175 nan 8.360 nan 0.000 0.478 116 L N -0.572 120.613 121.223 -0.064 0.000 2.446 116 L HA 0.751 5.091 4.340 -0.000 0.000 0.219 116 L C 2.833 179.684 176.870 -0.032 0.000 1.116 116 L CA 1.597 56.393 54.840 -0.073 0.000 0.844 116 L CB -1.006 41.010 42.059 -0.072 0.000 0.970 116 L HN 0.625 nan 8.230 nan 0.000 0.457 117 A N -0.122 122.686 122.820 -0.019 0.000 1.832 117 A HA 0.246 4.566 4.320 -0.000 0.000 0.214 117 A C 2.675 180.258 177.584 -0.002 0.000 1.204 117 A CA 1.635 53.669 52.037 -0.005 0.000 0.606 117 A CB -1.064 17.936 19.000 -0.001 0.000 0.849 117 A HN 1.257 nan 8.150 nan 0.000 0.445 118 A N -0.610 122.209 122.820 -0.002 0.000 2.172 118 A HA 0.229 4.549 4.320 -0.000 0.000 0.216 118 A C 2.153 179.742 177.584 0.008 0.000 1.154 118 A CA 1.714 53.755 52.037 0.007 0.000 0.701 118 A CB -1.131 17.873 19.000 0.006 0.000 0.789 118 A HN 1.138 nan 8.150 nan 0.000 0.465 119 I N -1.982 118.582 120.570 -0.009 0.000 2.277 119 I HA 0.341 4.511 4.170 -0.000 0.000 0.243 119 I C 2.294 178.397 176.117 -0.024 0.000 1.094 119 I CA 2.087 63.377 61.300 -0.016 0.000 1.393 119 I CB -1.283 36.691 38.000 -0.044 0.000 1.078 119 I HN 0.685 nan 8.210 nan 0.000 0.417 120 L N -0.557 120.648 121.223 -0.030 0.000 3.016 120 L HA 0.704 5.044 4.340 -0.000 0.000 0.267 120 L C 1.804 178.659 176.870 -0.024 0.000 1.182 120 L CA 0.875 55.682 54.840 -0.055 0.000 0.997 120 L CB -0.945 41.087 42.059 -0.045 0.000 1.354 120 L HN 1.949 nan 8.230 nan 0.000 0.569 121 G N -1.388 107.415 108.800 0.004 0.000 2.221 121 G HA2 0.012 3.972 3.960 -0.000 0.000 0.265 121 G HA3 0.012 3.972 3.960 -0.000 0.000 0.265 121 G C 0.403 175.315 174.900 0.020 0.000 1.041 121 G CA 0.417 45.530 45.100 0.020 0.000 0.807 121 G HN 2.140 nan 8.290 nan 0.000 0.502 122 C N 0.414 119.725 119.300 0.017 0.000 2.364 122 C HA 0.955 5.414 4.460 -0.000 0.000 0.356 122 C C 1.410 176.414 174.990 0.023 0.000 1.201 122 C CA 0.108 59.141 59.018 0.025 0.000 2.227 122 C CB 0.548 28.307 27.740 0.030 0.000 2.387 122 C HN 1.370 nan 8.230 nan 0.000 0.546 123 G N -0.069 108.747 108.800 0.027 0.000 2.527 123 G HA2 0.599 4.558 3.960 -0.000 0.000 0.248 123 G HA3 0.599 4.558 3.960 -0.000 0.000 0.248 123 G C -0.116 174.793 174.900 0.016 0.000 1.231 123 G CA 0.948 46.061 45.100 0.022 0.000 0.838 123 G HN 1.900 nan 8.290 nan 0.000 0.570 124 H N -0.638 118.438 119.070 0.011 0.000 2.587 124 H HA 0.834 5.390 4.556 -0.000 0.000 0.325 124 H C -1.181 174.148 175.328 0.003 0.000 1.012 124 H CA -0.659 55.392 56.048 0.005 0.000 1.213 124 H CB 0.470 30.234 29.762 0.002 0.000 1.431 124 H HN 1.038 nan 8.280 nan 0.000 0.492 125 P HA 0.986 nan 4.420 nan 0.000 0.287 125 P C 0.151 177.448 177.300 -0.006 0.000 1.296 125 P CA 0.485 63.581 63.100 -0.006 0.000 0.811 125 P CB 1.317 33.009 31.700 -0.014 0.000 1.211 126 S N -1.546 114.146 115.700 -0.014 0.000 2.790 126 S HA 0.662 5.132 4.470 -0.000 0.000 0.292 126 S C 0.084 174.643 174.600 -0.068 0.000 1.197 126 S CA 0.321 58.511 58.200 -0.018 0.000 0.851 126 S CB 0.541 63.752 63.200 0.017 0.000 1.217 126 S HN 0.467 nan 8.310 nan 0.000 0.526 127 S N 1.535 117.168 115.700 -0.111 0.000 2.256 127 S HA 0.401 4.870 4.470 -0.000 0.000 0.210 127 S C -0.238 174.241 174.600 -0.202 0.000 1.329 127 S CA -0.277 57.769 58.200 -0.256 0.000 1.267 127 S CB -0.881 61.959 63.200 -0.600 0.000 1.086 127 S HN 0.517 nan 8.310 nan 0.000 0.468 128 I N 3.070 123.603 120.570 -0.062 0.000 2.683 128 I HA 0.003 4.173 4.170 -0.000 0.000 0.286 128 I C 0.869 176.970 176.117 -0.026 0.000 1.175 128 I CA -0.014 61.292 61.300 0.010 0.000 1.429 128 I CB 0.275 38.339 38.000 0.107 0.000 1.371 128 I HN 0.359 nan 8.210 nan 0.000 0.569 129 H N 6.402 125.542 119.070 0.116 0.000 2.815 129 H HA 0.144 4.700 4.556 -0.000 0.000 0.350 129 H C -0.047 175.234 175.328 -0.078 0.000 1.080 129 H CA 0.278 56.364 56.048 0.064 0.000 1.433 129 H CB 0.725 30.551 29.762 0.106 0.000 1.432 129 H HN 0.440 nan 8.280 nan 0.000 0.592 130 K N 2.791 123.185 120.400 -0.009 0.000 2.626 130 K HA 0.423 4.743 4.320 -0.000 0.000 0.223 130 K C -0.843 175.658 176.600 -0.164 0.000 0.992 130 K CA -0.352 55.785 56.287 -0.250 0.000 1.024 130 K CB 0.026 32.349 32.500 -0.295 0.000 1.225 130 K HN 0.534 nan 8.250 nan 0.000 0.498 131 I N 1.953 122.429 120.570 -0.157 0.000 2.307 131 I HA 0.369 4.538 4.170 -0.000 0.000 0.289 131 I C 0.019 176.020 176.117 -0.192 0.000 1.021 131 I CA -0.424 60.758 61.300 -0.197 0.000 1.224 131 I CB 1.189 39.097 38.000 -0.153 0.000 1.376 131 I HN 0.477 nan 8.210 nan 0.000 0.470 132 T N 5.389 119.818 114.554 -0.209 0.000 2.753 132 T HA 0.762 5.112 4.350 -0.000 0.000 0.297 132 T C 0.353 174.935 174.700 -0.196 0.000 0.981 132 T CA -0.122 61.875 62.100 -0.173 0.000 0.956 132 T CB 0.354 69.139 68.868 -0.138 0.000 0.936 132 T HN 1.267 nan 8.240 nan 0.000 0.463 133 R N 1.828 122.214 120.500 -0.190 0.000 2.621 133 R HA 0.741 5.081 4.340 -0.000 0.000 0.292 133 R C -0.552 175.616 176.300 -0.221 0.000 0.969 133 R CA -0.863 55.116 56.100 -0.202 0.000 0.887 133 R CB 0.489 30.672 30.300 -0.195 0.000 1.180 133 R HN 0.608 nan 8.270 nan 0.000 0.450 134 V N 4.704 124.498 119.914 -0.200 0.000 2.470 134 V HA 0.318 4.438 4.120 -0.000 0.000 0.276 134 V C 0.052 175.976 176.094 -0.284 0.000 1.040 134 V CA -0.747 61.422 62.300 -0.219 0.000 1.008 134 V CB 0.749 32.483 31.823 -0.148 0.000 0.990 134 V HN 0.777 nan 8.190 nan 0.000 0.477 135 R N 5.591 125.818 120.500 -0.454 0.000 2.297 135 R HA 0.597 4.937 4.340 -0.000 0.000 0.308 135 R C -0.925 175.147 176.300 -0.381 0.000 1.029 135 R CA -0.733 54.926 56.100 -0.735 0.000 0.929 135 R CB 1.202 30.523 30.300 -1.632 0.000 1.046 135 R HN 0.437 nan 8.270 nan 0.000 0.461 136 L N 0.828 122.023 121.223 -0.046 0.000 2.346 136 L HA 0.737 5.077 4.340 -0.000 0.000 0.274 136 L C 0.184 177.297 176.870 0.405 0.000 1.007 136 L CA -1.655 53.285 54.840 0.168 0.000 0.818 136 L CB 0.947 43.060 42.059 0.091 0.000 1.284 136 L HN 0.620 nan 8.230 nan 0.000 0.424 137 A N 2.212 125.210 122.820 0.298 0.000 2.287 137 A HA 0.645 4.965 4.320 -0.000 0.000 0.317 137 A C 0.099 177.747 177.584 0.107 0.000 1.220 137 A CA -0.445 51.699 52.037 0.178 0.000 0.835 137 A CB 0.116 19.200 19.000 0.140 0.000 1.180 137 A HN 0.837 nan 8.150 nan 0.000 0.500 138 N N 2.881 121.623 118.700 0.071 0.000 2.696 138 N HA -0.163 4.577 4.740 -0.000 0.000 0.256 138 N C -0.436 175.119 175.510 0.075 0.000 1.031 138 N CA 1.318 54.393 53.050 0.042 0.000 0.730 138 N CB -0.937 37.557 38.487 0.013 0.000 0.894 138 N HN 0.865 nan 8.380 nan 0.000 0.544 139 D N -3.856 116.604 120.400 0.100 0.000 3.070 139 D HA -0.241 4.399 4.640 -0.000 0.000 0.220 139 D C 0.498 176.854 176.300 0.094 0.000 1.176 139 D CA 1.657 55.727 54.000 0.117 0.000 0.924 139 D CB -1.586 39.325 40.800 0.186 0.000 1.124 139 D HN 0.711 nan 8.370 nan 0.000 0.411 140 I N -0.640 119.982 120.570 0.087 0.000 2.436 140 I HA 0.503 4.673 4.170 -0.000 0.000 0.289 140 I C -2.300 173.854 176.117 0.061 0.000 1.010 140 I CA -2.242 59.098 61.300 0.067 0.000 1.098 140 I CB 1.193 39.233 38.000 0.067 0.000 1.266 140 I HN -0.342 nan 8.210 nan 0.000 0.434 141 P HA 0.052 nan 4.420 nan 0.000 0.261 141 P C 0.372 177.678 177.300 0.009 0.000 1.158 141 P CA 0.734 63.826 63.100 -0.013 0.000 0.758 141 P CB 0.560 32.241 31.700 -0.033 0.000 0.763 142 M N 3.931 123.516 119.600 -0.024 0.000 2.777 142 M HA 0.412 4.892 4.480 -0.000 0.000 0.244 142 M C -0.041 176.112 176.300 -0.244 0.000 1.457 142 M CA 0.905 56.208 55.300 0.005 0.000 1.174 142 M CB 0.424 33.170 32.600 0.243 0.000 1.321 142 M HN 0.303 nan 8.290 nan 0.000 0.546 143 A N 0.017 122.558 122.820 -0.465 0.000 2.569 143 A HA 0.768 5.088 4.320 -0.000 0.000 0.290 143 A C -1.451 175.853 177.584 -0.466 0.000 1.136 143 A CA -0.707 50.914 52.037 -0.693 0.000 0.710 143 A CB 1.089 19.179 19.000 -1.517 0.000 1.303 143 A HN 0.257 nan 8.150 nan 0.000 0.413 144 I N 0.950 121.293 120.570 -0.377 0.000 2.389 144 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 144 I C -0.170 175.806 176.117 -0.236 0.000 0.999 144 I CA -0.081 61.063 61.300 -0.261 0.000 1.129 144 I CB 1.821 39.721 38.000 -0.167 0.000 1.288 144 I HN 0.794 nan 8.210 nan 0.000 0.444 145 E N 5.244 125.312 120.200 -0.219 0.000 2.187 145 E HA 0.710 5.060 4.350 -0.000 0.000 0.268 145 E C -0.913 175.624 176.600 -0.104 0.000 0.896 145 E CA -0.574 55.736 56.400 -0.150 0.000 0.766 145 E CB 1.713 31.311 29.700 -0.169 0.000 1.142 145 E HN 0.762 nan 8.360 nan 0.000 0.408 146 S N 2.556 118.226 115.700 -0.050 0.000 2.498 146 S HA 0.597 5.067 4.470 -0.000 0.000 0.324 146 S C -0.163 174.443 174.600 0.009 0.000 1.071 146 S CA -0.258 57.920 58.200 -0.038 0.000 1.113 146 S CB 1.047 64.250 63.200 0.005 0.000 0.976 146 S HN 0.616 nan 8.310 nan 0.000 0.462 147 S N 1.992 117.666 115.700 -0.042 0.000 2.433 147 S HA 0.639 5.109 4.470 -0.000 0.000 0.310 147 S C -0.477 174.092 174.600 -0.053 0.000 1.097 147 S CA -0.548 57.663 58.200 0.018 0.000 1.103 147 S CB 0.024 63.248 63.200 0.039 0.000 0.992 147 S HN 0.730 nan 8.310 nan 0.000 0.469 148 H N 1.361 120.465 119.070 0.057 0.000 2.641 148 H HA 0.593 5.149 4.556 -0.000 0.000 0.295 148 H C 0.277 175.653 175.328 0.080 0.000 1.070 148 H CA 0.313 56.402 56.048 0.067 0.000 1.257 148 H CB 0.887 30.672 29.762 0.038 0.000 1.393 148 H HN 0.793 nan 8.280 nan 0.000 0.464 149 I N 3.224 123.912 120.570 0.197 0.000 2.465 149 I HA 0.504 4.673 4.170 -0.000 0.000 0.291 149 I C -2.479 173.779 176.117 0.235 0.000 1.014 149 I CA -2.769 58.648 61.300 0.194 0.000 1.093 149 I CB 1.412 39.522 38.000 0.182 0.000 1.267 149 I HN 0.371 nan 8.210 nan 0.000 0.431 150 P HA 0.094 nan 4.420 nan 0.000 0.268 150 P C 0.623 178.035 177.300 0.186 0.000 1.205 150 P CA 0.226 63.414 63.100 0.147 0.000 0.771 150 P CB 0.706 32.467 31.700 0.101 0.000 0.858 151 F N 1.771 121.690 119.950 -0.051 0.000 2.202 151 F HA -0.164 4.363 4.527 -0.000 0.000 0.301 151 F C 1.429 177.247 175.800 0.030 0.000 1.082 151 F CA 2.010 59.938 58.000 -0.119 0.000 1.313 151 F CB -0.525 38.377 39.000 -0.163 0.000 1.024 151 F HN 0.426 nan 8.300 nan 0.000 0.495 159 E N -0.763 119.352 120.200 -0.141 0.000 2.489 159 E HA 0.485 4.835 4.350 -0.000 0.000 0.193 159 E C 2.035 178.582 176.600 -0.088 0.000 1.057 159 E CA 1.619 58.014 56.400 -0.009 0.000 0.866 159 E CB -0.892 28.895 29.700 0.146 0.000 0.916 159 E HN 1.481 nan 8.360 nan 0.000 0.500 160 S N -0.551 115.043 115.700 -0.176 0.000 2.406 160 S HA 0.034 4.504 4.470 -0.000 0.000 0.228 160 S C 2.164 176.647 174.600 -0.195 0.000 1.020 160 S CA 1.580 59.700 58.200 -0.133 0.000 0.965 160 S CB -0.591 62.544 63.200 -0.108 0.000 0.798 160 S HN 1.012 nan 8.310 nan 0.000 0.488 161 H N -1.198 117.622 119.070 -0.417 0.000 2.539 161 H HA 0.531 5.087 4.556 -0.000 0.000 0.267 161 H C 1.564 176.695 175.328 -0.328 0.000 0.982 161 H CA 0.755 56.496 56.048 -0.511 0.000 1.146 161 H CB -0.311 28.880 29.762 -0.953 0.000 1.382 161 H HN 0.531 nan 8.280 nan 0.000 0.577 162 F N 0.151 120.023 119.950 -0.129 0.000 2.315 162 F HA 0.156 4.683 4.527 -0.000 0.000 0.284 162 F C 2.750 178.517 175.800 -0.055 0.000 1.049 162 F CA 1.146 59.089 58.000 -0.094 0.000 1.323 162 F CB -0.562 38.386 39.000 -0.087 0.000 1.113 162 F HN 0.506 nan 8.300 nan 0.000 0.544 163 Q N 1.057 120.947 119.800 0.150 0.000 2.387 163 Q HA 0.389 4.729 4.340 -0.000 0.000 0.211 163 Q C 0.603 176.645 176.000 0.071 0.000 0.952 163 Q CA 0.613 56.470 55.803 0.091 0.000 0.957 163 Q CB -1.412 27.369 28.738 0.072 0.000 1.002 163 Q HN 0.522 nan 8.270 nan 0.000 0.502 164 S N -2.656 113.086 115.700 0.069 0.000 3.144 164 S HA 0.689 5.159 4.470 -0.000 0.000 0.325 164 S C -0.067 174.587 174.600 0.090 0.000 1.161 164 S CA -0.001 58.242 58.200 0.071 0.000 0.920 164 S CB 0.966 64.197 63.200 0.052 0.000 1.340 164 S HN 0.449 nan 8.310 nan 0.000 0.681 165 S N -0.404 115.356 115.700 0.100 0.000 2.523 165 S HA 0.528 4.998 4.470 -0.000 0.000 0.275 165 S C 1.276 175.969 174.600 0.156 0.000 1.281 165 S CA -0.174 58.102 58.200 0.128 0.000 1.050 165 S CB -0.081 63.197 63.200 0.129 0.000 0.937 165 S HN 1.274 nan 8.310 nan 0.000 0.492 166 I N 5.437 126.118 120.570 0.187 0.000 2.546 166 I HA 0.087 4.257 4.170 -0.000 0.000 0.255 166 I C 1.849 178.169 176.117 0.337 0.000 1.163 166 I CA 1.236 62.672 61.300 0.227 0.000 1.457 166 I CB -1.707 36.425 38.000 0.222 0.000 1.092 166 I HN 0.939 nan 8.210 nan 0.000 0.434 167 Y N 1.636 122.000 120.300 0.106 0.000 2.163 167 Y HA -0.062 4.488 4.550 -0.000 0.000 0.288 167 Y C 2.915 178.869 175.900 0.090 0.000 1.136 167 Y CA 1.250 59.408 58.100 0.097 0.000 1.147 167 Y CB -1.292 37.226 38.460 0.096 0.000 0.987 167 Y HN 0.553 nan 8.280 nan 0.000 0.509 168 D N -1.466 119.087 120.400 0.255 0.000 2.144 168 D HA -0.248 4.392 4.640 -0.000 0.000 0.199 168 D C 1.859 178.239 176.300 0.134 0.000 0.984 168 D CA 1.646 55.743 54.000 0.161 0.000 0.834 168 D CB -1.064 39.819 40.800 0.138 0.000 0.955 168 D HN 0.603 nan 8.370 nan 0.000 0.465 169 H N -0.125 118.988 119.070 0.071 0.000 2.321 169 H HA 0.056 4.612 4.556 -0.000 0.000 0.300 169 H C 2.416 177.781 175.328 0.061 0.000 1.087 169 H CA 2.991 59.063 56.048 0.040 0.000 1.319 169 H CB -0.382 29.372 29.762 -0.013 0.000 1.379 169 H HN 0.400 nan 8.280 nan 0.000 0.501 170 I N 0.336 120.905 120.570 -0.002 0.000 2.493 170 I HA -0.096 4.073 4.170 -0.000 0.000 0.254 170 I C 2.251 178.352 176.117 -0.028 0.000 1.160 170 I CA 2.171 63.453 61.300 -0.031 0.000 1.445 170 I CB -1.147 36.865 38.000 0.020 0.000 1.086 170 I HN 0.585 nan 8.210 nan 0.000 0.433 171 E N 0.498 120.686 120.200 -0.020 0.000 2.107 171 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 171 E C 2.574 179.154 176.600 -0.032 0.000 0.982 171 E CA 1.376 57.766 56.400 -0.017 0.000 0.809 171 E CB -0.060 29.647 29.700 0.012 0.000 0.756 171 E HN 0.701 nan 8.360 nan 0.000 0.459 172 R N -0.394 120.078 120.500 -0.046 0.000 2.246 172 R HA -0.046 4.294 4.340 -0.000 0.000 0.199 172 R C 1.551 177.798 176.300 -0.089 0.000 0.984 172 R CA 1.091 57.157 56.100 -0.056 0.000 1.015 172 R CB -0.941 29.343 30.300 -0.027 0.000 0.930 172 R HN 0.364 nan 8.270 nan 0.000 0.475 173 Y N 0.267 120.396 120.300 -0.285 0.000 2.266 173 Y HA 0.055 4.605 4.550 -0.000 0.000 0.294 173 Y C 2.665 178.467 175.900 -0.164 0.000 1.127 173 Y CA 1.680 59.610 58.100 -0.284 0.000 1.140 173 Y CB -0.147 38.032 38.460 -0.468 0.000 1.071 173 Y HN 0.354 nan 8.280 nan 0.000 0.525 174 N N 0.032 118.672 118.700 -0.099 0.000 2.446 174 N HA 0.144 4.884 4.740 -0.000 0.000 0.179 174 N C 1.412 176.843 175.510 -0.131 0.000 1.054 174 N CA 1.410 54.380 53.050 -0.133 0.000 0.905 174 N CB -0.808 37.678 38.487 -0.001 0.000 0.973 174 N HN 0.765 nan 8.380 nan 0.000 0.448 175 S N -3.035 112.601 115.700 -0.107 0.000 3.228 175 S HA 0.166 4.636 4.470 -0.000 0.000 0.282 175 S C 0.735 175.305 174.600 -0.050 0.000 1.286 175 S CA 1.289 59.441 58.200 -0.081 0.000 1.066 175 S CB -2.710 60.432 63.200 -0.097 0.000 1.277 175 S HN 2.083 nan 8.310 nan 0.000 0.661 176 I N 0.562 121.108 120.570 -0.039 0.000 2.406 176 I HA 0.835 5.005 4.170 -0.000 0.000 0.290 176 I C -2.532 173.576 176.117 -0.015 0.000 0.999 176 I CA -2.391 58.895 61.300 -0.023 0.000 1.124 176 I CB 1.000 38.990 38.000 -0.017 0.000 1.289 176 I HN 0.085 nan 8.210 nan 0.000 0.441 177 P HA 0.416 nan 4.420 nan 0.000 0.268 177 P C -0.194 177.106 177.300 0.001 0.000 1.204 177 P CA 0.082 63.183 63.100 0.001 0.000 0.768 177 P CB 0.400 32.106 31.700 0.009 0.000 0.842 178 I N 1.403 121.968 120.570 -0.009 0.000 2.692 178 I HA -0.024 4.146 4.170 -0.000 0.000 0.284 178 I C 1.560 177.693 176.117 0.028 0.000 1.159 178 I CA 0.960 62.247 61.300 -0.022 0.000 1.423 178 I CB 0.493 38.433 38.000 -0.100 0.000 1.380 178 I HN 0.433 nan 8.210 nan 0.000 0.580 179 S N 3.677 119.405 115.700 0.048 0.000 3.186 179 S HA 0.383 4.853 4.470 -0.000 0.000 0.253 179 S C 0.606 175.253 174.600 0.078 0.000 1.071 179 S CA 0.436 58.671 58.200 0.059 0.000 0.796 179 S CB 0.297 63.525 63.200 0.046 0.000 0.818 179 S HN 0.720 nan 8.310 nan 0.000 0.498 180 R N 0.429 120.994 120.500 0.108 0.000 2.808 180 R HA 0.934 5.274 4.340 -0.000 0.000 0.272 180 R C -0.814 175.619 176.300 0.221 0.000 0.995 180 R CA -0.436 55.727 56.100 0.105 0.000 0.917 180 R CB 0.874 31.161 30.300 -0.021 0.000 1.217 180 R HN 1.056 nan 8.270 nan 0.000 0.471 181 A N -0.013 122.918 122.820 0.185 0.000 2.520 181 A HA 0.791 5.111 4.320 -0.000 0.000 0.298 181 A C -0.481 177.204 177.584 0.168 0.000 1.051 181 A CA -0.132 52.056 52.037 0.251 0.000 0.690 181 A CB 1.445 20.577 19.000 0.221 0.000 1.281 181 A HN 1.732 nan 8.150 nan 0.000 0.402 182 K N 1.651 122.180 120.400 0.216 0.000 2.300 182 K HA 0.621 4.941 4.320 -0.000 0.000 0.264 182 K C -0.251 176.404 176.600 0.091 0.000 1.083 182 K CA -0.349 56.013 56.287 0.126 0.000 0.958 182 K CB 0.758 33.341 32.500 0.140 0.000 1.318 182 K HN 0.916 nan 8.250 nan 0.000 0.448 183 Q N 1.100 120.926 119.800 0.043 0.000 2.235 183 Q HA 0.414 4.754 4.340 -0.000 0.000 0.250 183 Q C -0.759 175.208 176.000 -0.055 0.000 0.909 183 Q CA -0.330 55.469 55.803 -0.006 0.000 0.910 183 Q CB 1.027 29.743 28.738 -0.037 0.000 1.223 183 Q HN 0.759 nan 8.270 nan 0.000 0.432 184 E N 3.567 123.726 120.200 -0.068 0.000 2.290 184 E HA 0.497 4.847 4.350 -0.000 0.000 0.274 184 E C -1.958 174.582 176.600 -0.099 0.000 0.889 184 E CA -0.763 55.592 56.400 -0.075 0.000 0.760 184 E CB 0.950 30.633 29.700 -0.028 0.000 1.206 184 E HN 0.500 nan 8.360 nan 0.000 0.419 185 L N 1.461 122.609 121.223 -0.125 0.000 2.466 185 L HA 0.676 5.016 4.340 -0.000 0.000 0.258 185 L C -0.874 175.955 176.870 -0.069 0.000 0.973 185 L CA -0.840 53.934 54.840 -0.110 0.000 0.826 185 L CB 1.613 43.563 42.059 -0.183 0.000 1.372 185 L HN 0.618 nan 8.230 nan 0.000 0.409 186 E N 0.214 120.394 120.200 -0.034 0.000 2.429 186 E HA 0.806 5.156 4.350 -0.000 0.000 0.276 186 E C -3.058 173.546 176.600 0.007 0.000 0.953 186 E CA -2.081 54.311 56.400 -0.014 0.000 0.787 186 E CB 2.798 32.493 29.700 -0.009 0.000 1.307 186 E HN 0.435 nan 8.360 nan 0.000 0.458 187 P HA 0.352 nan 4.420 nan 0.000 0.284 187 P C -0.853 176.461 177.300 0.024 0.000 1.258 187 P CA -0.415 62.701 63.100 0.027 0.000 0.824 187 P CB 1.625 33.341 31.700 0.027 0.000 1.038 188 S N -0.366 115.351 115.700 0.029 0.000 2.776 188 S HA 0.782 5.252 4.470 -0.000 0.000 0.292 188 S C -1.193 173.422 174.600 0.025 0.000 1.187 188 S CA -0.567 57.647 58.200 0.023 0.000 0.834 188 S CB 1.409 64.621 63.200 0.020 0.000 1.199 188 S HN 0.638 nan 8.310 nan 0.000 0.514 189 A N 0.685 123.516 122.820 0.019 0.000 2.331 189 A HA 0.825 5.145 4.320 -0.000 0.000 0.320 189 A C -0.013 177.579 177.584 0.013 0.000 1.138 189 A CA -0.494 51.554 52.037 0.017 0.000 0.790 189 A CB 0.590 19.598 19.000 0.013 0.000 1.206 189 A HN 1.196 nan 8.150 nan 0.000 0.470 190 A N 2.405 125.233 122.820 0.014 0.000 2.546 190 A HA 0.481 4.801 4.320 -0.000 0.000 0.243 190 A C 1.070 178.656 177.584 0.002 0.000 1.063 190 A CA 0.707 52.748 52.037 0.007 0.000 0.757 190 A CB -0.561 18.443 19.000 0.007 0.000 0.991 190 A HN 1.675 nan 8.150 nan 0.000 0.503 191 T N 0.117 114.669 114.554 -0.003 0.000 2.813 191 T HA 0.229 4.579 4.350 -0.000 0.000 0.297 191 T C 1.401 176.096 174.700 -0.008 0.000 1.036 191 T CA 0.379 62.476 62.100 -0.005 0.000 1.044 191 T CB 0.840 69.703 68.868 -0.008 0.000 0.993 191 T HN 0.930 nan 8.240 nan 0.000 0.535 192 T N 0.412 114.962 114.554 -0.008 0.000 2.665 192 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 192 T C 1.710 176.402 174.700 -0.013 0.000 1.035 192 T CA 2.003 64.098 62.100 -0.009 0.000 1.151 192 T CB -0.706 68.157 68.868 -0.008 0.000 0.862 192 T HN 0.752 nan 8.240 nan 0.000 0.438 193 E N 1.204 121.394 120.200 -0.016 0.000 2.038 193 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 193 E C 2.220 178.804 176.600 -0.027 0.000 1.000 193 E CA 1.580 57.967 56.400 -0.022 0.000 0.803 193 E CB -0.633 29.053 29.700 -0.023 0.000 0.750 193 E HN 0.711 nan 8.360 nan 0.000 0.448 194 E N 1.115 121.299 120.200 -0.027 0.000 2.118 194 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 194 E C 2.088 178.671 176.600 -0.029 0.000 0.992 194 E CA 1.240 57.620 56.400 -0.034 0.000 0.804 194 E CB -0.165 29.517 29.700 -0.029 0.000 0.741 194 E HN 0.325 nan 8.360 nan 0.000 0.458 195 A N 1.777 124.586 122.820 -0.018 0.000 1.845 195 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 195 A C 1.879 179.454 177.584 -0.015 0.000 1.195 195 A CA 1.591 53.621 52.037 -0.012 0.000 0.616 195 A CB -0.595 18.402 19.000 -0.006 0.000 0.832 195 A HN 0.169 nan 8.150 nan 0.000 0.443 196 N N 0.027 118.717 118.700 -0.016 0.000 2.036 196 N HA -0.183 4.557 4.740 -0.000 0.000 0.195 196 N C 1.590 177.086 175.510 -0.023 0.000 1.037 196 N CA 1.856 54.896 53.050 -0.017 0.000 0.855 196 N CB -0.552 37.924 38.487 -0.018 0.000 1.033 196 N HN 0.382 nan 8.380 nan 0.000 0.423 197 I N 1.475 122.026 120.570 -0.031 0.000 2.163 197 I HA -0.175 3.994 4.170 -0.000 0.000 0.243 197 I C 2.322 178.413 176.117 -0.042 0.000 1.085 197 I CA 0.874 62.149 61.300 -0.042 0.000 1.347 197 I CB -0.504 37.463 38.000 -0.055 0.000 1.044 197 I HN 0.099 nan 8.210 nan 0.000 0.408 198 L N -0.427 120.772 121.223 -0.040 0.000 2.240 198 L HA 0.078 4.418 4.340 -0.000 0.000 0.211 198 L C 1.438 178.299 176.870 -0.016 0.000 1.106 198 L CA 0.841 55.658 54.840 -0.037 0.000 0.793 198 L CB -0.548 41.489 42.059 -0.037 0.000 0.927 198 L HN 0.530 nan 8.230 nan 0.000 0.446 199 G N 0.913 109.707 108.800 -0.010 0.000 2.164 199 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.212 199 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.212 199 G C 0.016 174.920 174.900 0.006 0.000 1.031 199 G CA 0.287 45.386 45.100 -0.001 0.000 0.730 199 G HN 0.403 nan 8.290 nan 0.000 0.501 200 I N -4.306 116.267 120.570 0.005 0.000 3.516 200 I HA 0.834 5.004 4.170 -0.000 0.000 0.297 200 I C 0.035 176.156 176.117 0.007 0.000 1.139 200 I CA -1.651 59.655 61.300 0.011 0.000 1.020 200 I CB 1.302 39.312 38.000 0.017 0.000 1.341 200 I HN 0.010 nan 8.210 nan 0.000 0.490 201 Q N 1.406 121.212 119.800 0.010 0.000 2.230 201 Q HA 0.254 4.594 4.340 -0.000 0.000 0.248 201 Q C -0.574 175.430 176.000 0.006 0.000 0.915 201 Q CA -0.683 55.125 55.803 0.007 0.000 0.900 201 Q CB 1.442 30.186 28.738 0.009 0.000 1.229 201 Q HN 0.456 nan 8.270 nan 0.000 0.439 202 K N 1.155 121.557 120.400 0.003 0.000 2.430 202 K HA 0.051 4.370 4.320 -0.000 0.000 0.280 202 K C 0.319 176.922 176.600 0.005 0.000 1.063 202 K CA 1.201 57.490 56.287 0.002 0.000 1.071 202 K CB -0.343 32.157 32.500 -0.000 0.000 0.899 202 K HN 0.855 nan 8.250 nan 0.000 0.473 203 G N 2.137 110.942 108.800 0.007 0.000 2.201 203 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.212 203 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.212 203 G C 0.131 175.040 174.900 0.015 0.000 0.994 203 G CA -0.097 45.009 45.100 0.010 0.000 0.644 203 G HN 0.930 nan 8.290 nan 0.000 0.508 204 A N 1.054 123.884 122.820 0.017 0.000 2.483 204 A HA 0.596 4.916 4.320 -0.000 0.000 0.238 204 A C -1.495 176.107 177.584 0.030 0.000 1.070 204 A CA -0.307 51.744 52.037 0.024 0.000 0.770 204 A CB -0.129 18.886 19.000 0.025 0.000 1.008 204 A HN 0.182 nan 8.150 nan 0.000 0.497 205 P HA 0.196 nan 4.420 nan 0.000 0.260 205 P C -0.792 176.545 177.300 0.062 0.000 1.172 205 P CA 0.487 63.615 63.100 0.048 0.000 0.760 205 P CB 0.431 32.162 31.700 0.052 0.000 0.773 206 V N 5.169 125.122 119.914 0.064 0.000 2.888 206 V HA 0.307 4.427 4.120 -0.000 0.000 0.309 206 V C -0.331 175.816 176.094 0.089 0.000 1.114 206 V CA -0.733 61.613 62.300 0.077 0.000 0.940 206 V CB 2.500 34.352 31.823 0.049 0.000 1.021 206 V HN 0.348 nan 8.190 nan 0.000 0.426 207 L N 4.590 125.890 121.223 0.128 0.000 2.272 207 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 207 L C -1.020 175.912 176.870 0.103 0.000 1.032 207 L CA -0.753 54.157 54.840 0.117 0.000 0.810 207 L CB 1.468 43.623 42.059 0.159 0.000 1.205 207 L HN 0.454 nan 8.230 nan 0.000 0.422 208 L N 6.159 127.415 121.223 0.056 0.000 2.268 208 L HA 0.354 4.693 4.340 -0.000 0.000 0.289 208 L C -0.022 176.864 176.870 0.026 0.000 1.064 208 L CA 0.402 55.269 54.840 0.046 0.000 0.824 208 L CB 0.656 42.729 42.059 0.024 0.000 1.202 208 L HN 0.366 nan 8.230 nan 0.000 0.433 209 I N 3.925 124.529 120.570 0.056 0.000 2.328 209 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 209 I C 0.442 176.582 176.117 0.039 0.000 1.012 209 I CA -0.601 60.711 61.300 0.019 0.000 1.195 209 I CB 0.933 38.934 38.000 0.002 0.000 1.350 209 I HN 0.559 nan 8.210 nan 0.000 0.464 210 K N 6.980 127.388 120.400 0.012 0.000 2.292 210 K HA 0.545 4.865 4.320 -0.000 0.000 0.270 210 K C -0.475 176.147 176.600 0.036 0.000 1.062 210 K CA -0.696 55.608 56.287 0.028 0.000 0.916 210 K CB 1.266 33.776 32.500 0.016 0.000 1.166 210 K HN 0.694 nan 8.250 nan 0.000 0.458 211 R N 1.534 122.074 120.500 0.067 0.000 2.494 211 R HA 0.485 4.825 4.340 -0.000 0.000 0.305 211 R C -1.050 175.309 176.300 0.098 0.000 0.959 211 R CA -0.347 55.809 56.100 0.092 0.000 0.864 211 R CB 1.653 32.028 30.300 0.125 0.000 1.159 211 R HN 0.619 nan 8.270 nan 0.000 0.446 212 T N 3.096 117.719 114.554 0.115 0.000 2.772 212 T HA 0.408 4.758 4.350 -0.000 0.000 0.288 212 T C 0.124 174.889 174.700 0.108 0.000 0.994 212 T CA -0.412 61.728 62.100 0.066 0.000 0.951 212 T CB 1.476 70.392 68.868 0.079 0.000 0.933 212 T HN 0.738 nan 8.240 nan 0.000 0.447 213 T N 2.375 116.919 114.554 -0.016 0.000 2.907 213 T HA 0.713 5.063 4.350 -0.000 0.000 0.284 213 T C -0.707 173.885 174.700 -0.180 0.000 1.004 213 T CA -0.446 61.676 62.100 0.037 0.000 1.063 213 T CB 0.482 69.358 68.868 0.013 0.000 0.992 213 T HN 0.591 nan 8.240 nan 0.000 0.483 214 Y N 1.581 121.871 120.300 -0.016 0.000 2.512 214 Y HA 0.517 5.067 4.550 -0.000 0.000 0.348 214 Y C 0.062 175.941 175.900 -0.035 0.000 0.990 214 Y CA -1.417 56.674 58.100 -0.015 0.000 1.033 214 Y CB 1.510 39.972 38.460 0.004 0.000 1.259 214 Y HN 0.381 nan 8.280 nan 0.000 0.461 215 L N 1.212 122.501 121.223 0.110 0.000 2.540 215 L HA 0.169 4.509 4.340 -0.000 0.000 0.215 215 L C 1.845 178.754 176.870 0.065 0.000 1.204 215 L CA 0.623 55.493 54.840 0.051 0.000 0.841 215 L CB -0.294 41.779 42.059 0.024 0.000 1.420 215 L HN 0.971 nan 8.230 nan 0.000 0.519 216 Q N 0.063 119.884 119.800 0.035 0.000 2.170 216 Q HA -0.190 4.150 4.340 -0.000 0.000 0.203 216 Q C 1.691 177.710 176.000 0.032 0.000 0.976 216 Q CA 2.077 57.897 55.803 0.028 0.000 0.858 216 Q CB -1.229 27.517 28.738 0.014 0.000 0.907 216 Q HN 0.790 nan 8.270 nan 0.000 0.433 217 N N -0.702 118.020 118.700 0.036 0.000 2.223 217 N HA 0.185 4.925 4.740 -0.000 0.000 0.185 217 N C 1.348 176.893 175.510 0.058 0.000 1.016 217 N CA 1.432 54.505 53.050 0.038 0.000 0.863 217 N CB 0.117 38.625 38.487 0.035 0.000 0.983 217 N HN 0.736 nan 8.380 nan 0.000 0.429 218 G N -1.060 107.797 108.800 0.096 0.000 2.157 218 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.239 218 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.239 218 G C 0.370 175.414 174.900 0.240 0.000 0.982 218 G CA 0.381 45.570 45.100 0.149 0.000 0.650 218 G HN 0.307 nan 8.290 nan 0.000 0.527 223 H N -0.295 118.804 119.070 0.049 0.000 2.970 223 H HA 0.940 5.496 4.556 -0.000 0.000 0.315 223 H C -0.338 175.066 175.328 0.126 0.000 0.992 223 H CA -0.186 55.898 56.048 0.060 0.000 1.363 223 H CB 0.928 30.709 29.762 0.031 0.000 1.532 223 H HN 1.399 nan 8.280 nan 0.000 0.514 224 A N 1.877 124.764 122.820 0.112 0.000 2.422 224 A HA 0.901 5.221 4.320 -0.000 0.000 0.302 224 A C -0.057 177.584 177.584 0.095 0.000 1.041 224 A CA -0.244 51.864 52.037 0.119 0.000 0.708 224 A CB 0.835 19.906 19.000 0.119 0.000 1.257 224 A HN 1.510 nan 8.150 nan 0.000 0.414 225 K N 0.775 121.226 120.400 0.086 0.000 2.244 225 K HA 0.826 5.146 4.320 -0.000 0.000 0.260 225 K C -0.386 176.241 176.600 0.045 0.000 0.951 225 K CA -0.338 55.986 56.287 0.062 0.000 0.826 225 K CB 1.467 33.998 32.500 0.052 0.000 1.108 225 K HN 1.023 nan 8.250 nan 0.000 0.433 226 S N -0.139 115.598 115.700 0.062 0.000 2.599 226 S HA 0.745 5.215 4.470 -0.000 0.000 0.287 226 S C -1.090 173.543 174.600 0.055 0.000 1.105 226 S CA -0.751 57.475 58.200 0.043 0.000 0.899 226 S CB 2.054 65.348 63.200 0.156 0.000 1.100 226 S HN 0.509 nan 8.310 nan 0.000 0.482 227 V N 2.446 122.335 119.914 -0.042 0.000 2.443 227 V HA 0.422 4.542 4.120 -0.000 0.000 0.293 227 V C -1.747 174.286 176.094 -0.101 0.000 1.021 227 V CA -0.449 61.841 62.300 -0.016 0.000 0.848 227 V CB 0.815 32.613 31.823 -0.042 0.000 0.998 227 V HN 0.868 nan 8.190 nan 0.000 0.424 228 Y N 3.970 124.209 120.300 -0.100 0.000 2.335 228 Y HA 0.526 5.076 4.550 -0.000 0.000 0.338 228 Y C 0.979 176.869 175.900 -0.016 0.000 0.977 228 Y CA -0.810 57.209 58.100 -0.136 0.000 1.114 228 Y CB 1.488 39.731 38.460 -0.362 0.000 1.182 228 Y HN 0.500 nan 8.280 nan 0.000 0.463 229 R N 1.417 121.988 120.500 0.118 0.000 2.538 229 R HA -0.008 4.332 4.340 -0.000 0.000 0.282 229 R C 1.197 177.613 176.300 0.194 0.000 1.009 229 R CA 0.638 56.813 56.100 0.125 0.000 1.063 229 R CB 0.337 30.695 30.300 0.096 0.000 0.945 229 R HN 1.060 nan 8.270 nan 0.000 0.414 230 G N 2.310 111.198 108.800 0.147 0.000 2.421 230 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 230 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 230 G C 0.848 175.826 174.900 0.130 0.000 1.143 230 G CA 0.498 45.687 45.100 0.147 0.000 0.784 230 G HN 0.772 nan 8.290 nan 0.000 0.541 231 D N -0.193 120.272 120.400 0.107 0.000 2.371 231 D HA -0.028 4.612 4.640 -0.000 0.000 0.221 231 D C 1.955 178.316 176.300 0.101 0.000 0.986 231 D CA 0.409 54.461 54.000 0.087 0.000 0.899 231 D CB -0.040 40.800 40.800 0.066 0.000 0.902 231 D HN 0.439 nan 8.370 nan 0.000 0.530 232 R N -2.026 118.563 120.500 0.149 0.000 2.556 232 R HA 0.166 4.506 4.340 -0.000 0.000 0.276 232 R C -0.955 175.496 176.300 0.252 0.000 0.931 232 R CA -0.349 55.853 56.100 0.170 0.000 1.061 232 R CB 0.663 31.061 30.300 0.164 0.000 1.432 232 R HN 0.123 nan 8.270 nan 0.000 0.547 233 Y N 0.017 120.393 120.300 0.127 0.000 2.386 233 Y HA 0.446 4.996 4.550 -0.000 0.000 0.334 233 Y C -1.500 174.462 175.900 0.104 0.000 1.002 233 Y CA -0.478 57.709 58.100 0.144 0.000 1.068 233 Y CB 2.337 40.952 38.460 0.258 0.000 1.203 233 Y HN -0.185 nan 8.280 nan 0.000 0.443 234 T N 7.275 121.566 114.554 -0.438 0.000 2.879 234 T HA 0.272 4.622 4.350 -0.000 0.000 0.290 234 T C -1.403 172.976 174.700 -0.534 0.000 0.993 234 T CA -0.469 61.446 62.100 -0.307 0.000 0.975 234 T CB 0.578 69.360 68.868 -0.143 0.000 0.981 234 T HN 0.495 nan 8.240 nan 0.000 0.439 235 F N 4.792 124.509 119.950 -0.389 0.000 2.438 235 F HA 0.582 5.108 4.527 -0.000 0.000 0.356 235 F C -0.642 175.083 175.800 -0.125 0.000 1.099 235 F CA -0.317 57.532 58.000 -0.251 0.000 1.185 235 F CB 0.499 39.476 39.000 -0.038 0.000 1.115 235 F HN 0.252 nan 8.300 nan 0.000 0.526 236 V N 6.648 126.059 119.914 -0.838 0.000 2.531 236 V HA 0.446 4.566 4.120 -0.000 0.000 0.301 236 V C -0.752 174.969 176.094 -0.622 0.000 1.034 236 V CA -0.730 61.230 62.300 -0.566 0.000 0.865 236 V CB 1.460 33.114 31.823 -0.281 0.000 0.995 236 V HN 0.856 nan 8.190 nan 0.000 0.424 237 H N 2.961 121.753 119.070 -0.463 0.000 3.121 237 H HA 0.346 4.902 4.556 -0.000 0.000 0.337 237 H C -1.862 173.479 175.328 0.023 0.000 1.198 237 H CA -0.414 55.530 56.048 -0.174 0.000 1.274 237 H CB 1.652 31.307 29.762 -0.178 0.000 1.954 237 H HN 0.614 nan 8.280 nan 0.000 0.531 238 Y N 2.548 122.577 120.300 -0.453 0.000 2.301 238 Y HA 0.268 4.818 4.550 -0.000 0.000 0.328 238 Y C 0.532 176.391 175.900 -0.068 0.000 1.242 238 Y CA -0.168 57.796 58.100 -0.226 0.000 1.323 238 Y CB 1.023 39.330 38.460 -0.255 0.000 1.266 238 Y HN 0.371 nan 8.280 nan 0.000 0.527 239 M N 2.748 122.413 119.600 0.107 0.000 2.326 239 M HA 0.267 4.747 4.480 -0.000 0.000 0.306 239 M C -1.607 174.748 176.300 0.092 0.000 1.054 239 M CA -0.534 54.835 55.300 0.115 0.000 0.922 239 M CB 1.669 34.324 32.600 0.092 0.000 1.632 239 M HN 0.488 nan 8.290 nan 0.000 0.436 240 D N 2.828 123.281 120.400 0.087 0.000 2.256 240 D HA 0.246 4.886 4.640 -0.000 0.000 0.240 240 D C -0.379 175.950 176.300 0.048 0.000 1.062 240 D CA -0.471 53.568 54.000 0.064 0.000 0.832 240 D CB 1.682 42.515 40.800 0.056 0.000 1.135 240 D HN 0.350 nan 8.370 nan 0.000 0.484 241 R N 1.594 122.116 120.500 0.037 0.000 2.473 241 R HA 0.100 4.440 4.340 -0.000 0.000 0.315 241 R C 0.276 176.591 176.300 0.025 0.000 0.972 241 R CA 0.131 56.248 56.100 0.027 0.000 1.047 241 R CB -0.351 29.961 30.300 0.021 0.000 0.932 241 R HN 0.362 nan 8.270 nan 0.000 0.411 242 L N 0.000 121.237 121.223 0.023 0.000 2.949 242 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 242 L CA 0.000 54.852 54.840 0.019 0.000 0.813 242 L CB 0.000 42.071 42.059 0.020 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502