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 2poh_1_D DATA FIRST_RESID 2 DATA SEQUENCE ADPSLNNPVV IQATRLDASI LPRNVFSKSY LLYVIAQGTD VGAIAGKANE DATA SEQUENCE AGQGAYDAQV KNDEQDVELA DHEARIKQLR IDVDDHESRI TANTKAITAL DATA SEQUENCE NVRVTTAEGE IASLQTNVSA LDGRVTTAEN NISALQADYV SKTATTSQSL DATA SEQUENCE ASPLNVTTSY SVGGKKVVGA RQTGWTAATG TANKGVFDAD LTFAVSDTYT DATA SEQUENCE QSEIQAIANA LITERRRTKA XEDALRAHGL ID 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 3 D N 0.384 120.779 120.400 -0.007 0.000 2.379 3 D HA 0.269 4.910 4.640 0.000 0.000 0.208 3 D C -2.148 174.159 176.300 0.012 0.000 1.065 3 D CA -0.177 53.823 54.000 0.001 0.000 0.848 3 D CB -0.313 40.484 40.800 -0.006 0.000 0.949 3 D HN 0.172 nan 8.370 nan 0.000 0.509 4 P HA 0.070 nan 4.420 nan 0.000 0.271 4 P C 0.221 177.629 177.300 0.181 0.000 1.233 4 P CA 0.153 63.265 63.100 0.021 0.000 0.764 4 P CB 1.325 32.950 31.700 -0.124 0.000 0.825 5 S N 3.836 119.674 115.700 0.231 0.000 3.161 5 S HA 0.380 4.850 4.470 0.000 0.000 0.214 5 S C 0.617 175.307 174.600 0.149 0.000 1.105 5 S CA -0.542 57.756 58.200 0.163 0.000 1.369 5 S CB -0.295 62.963 63.200 0.097 0.000 0.959 5 S HN 0.419 nan 8.310 nan 0.000 0.572 6 L N -1.019 120.232 121.223 0.046 0.000 3.096 6 L HA 0.631 4.972 4.340 0.000 0.000 0.272 6 L C -1.012 175.802 176.870 -0.094 0.000 1.311 6 L CA -0.663 54.146 54.840 -0.052 0.000 0.943 6 L CB -0.264 41.779 42.059 -0.027 0.000 1.348 6 L HN 0.174 nan 8.230 nan 0.000 0.562 7 N N 1.915 120.532 118.700 -0.137 0.000 3.209 7 N HA 0.172 4.912 4.740 0.000 0.000 0.309 7 N C -0.236 175.211 175.510 -0.105 0.000 1.384 7 N CA 0.090 53.104 53.050 -0.060 0.000 1.173 7 N CB 0.296 38.823 38.487 0.066 0.000 1.460 7 N HN 0.695 nan 8.380 nan 0.000 0.534 8 N N -0.689 117.941 118.700 -0.116 0.000 1.926 8 N HA 0.053 4.793 4.740 0.000 0.000 0.221 8 N C -1.872 173.584 175.510 -0.090 0.000 1.410 8 N CA -0.338 52.628 53.050 -0.140 0.000 0.711 8 N CB 0.806 39.141 38.487 -0.254 0.000 1.126 8 N HN 0.181 nan 8.380 nan 0.000 0.546 9 P HA 0.574 nan 4.420 nan 0.000 0.304 9 P C -0.221 177.060 177.300 -0.032 0.000 1.355 9 P CA 0.177 63.250 63.100 -0.045 0.000 0.838 9 P CB -0.188 31.489 31.700 -0.037 0.000 2.121 10 V N -1.523 118.377 119.914 -0.023 0.000 3.424 10 V HA 0.073 4.193 4.120 0.000 0.000 0.491 10 V C 0.634 176.718 176.094 -0.016 0.000 0.682 10 V CA 0.437 62.727 62.300 -0.017 0.000 2.038 10 V CB -2.073 nan 31.823 nan 0.000 2.479 10 V HN 0.579 nan 8.190 nan 0.000 0.504 11 V N 1.689 121.595 119.914 -0.013 0.000 3.442 11 V HA 0.735 4.855 4.120 0.000 0.000 0.205 11 V C 1.099 177.188 176.094 -0.009 0.000 1.320 11 V CA 0.259 62.552 62.300 -0.011 0.000 1.306 11 V CB 0.794 32.611 31.823 -0.010 0.000 1.267 11 V HN 2.738 nan 8.190 nan 0.000 0.538 12 I N 2.911 123.477 120.570 -0.008 0.000 7.021 12 I HA -0.143 4.028 4.170 0.000 0.000 0.126 12 I C 0.043 176.156 176.117 -0.006 0.000 1.833 12 I CA 1.000 62.296 61.300 -0.006 0.000 2.038 12 I CB -1.826 36.169 38.000 -0.008 0.000 3.582 12 I HN 0.893 nan 8.210 nan 0.000 0.169 13 Q N 2.766 122.564 119.800 -0.004 0.000 2.823 13 Q HA 0.683 5.023 4.340 0.000 0.000 0.370 13 Q C 0.368 176.367 176.000 -0.001 0.000 1.110 13 Q CA -0.048 55.753 55.803 -0.003 0.000 0.990 13 Q CB 1.132 29.868 28.738 -0.003 0.000 1.383 13 Q HN 0.635 nan 8.270 nan 0.000 0.430 14 A N 0.780 123.598 122.820 -0.002 0.000 2.380 14 A HA 0.647 4.967 4.320 0.000 0.000 0.315 14 A C -0.205 177.377 177.584 -0.002 0.000 1.101 14 A CA -0.672 51.365 52.037 -0.001 0.000 0.771 14 A CB 1.324 20.325 19.000 0.000 0.000 1.287 14 A HN 0.272 nan 8.150 nan 0.000 0.436 15 T N 1.677 116.230 114.554 -0.001 0.000 2.761 15 T HA 0.315 4.665 4.350 0.000 0.000 0.296 15 T C 0.539 175.236 174.700 -0.004 0.000 0.934 15 T CA -0.279 61.819 62.100 -0.003 0.000 1.091 15 T CB 0.222 69.089 68.868 -0.001 0.000 0.896 15 T HN 0.700 nan 8.240 nan 0.000 0.515 16 R N 3.616 124.112 120.500 -0.006 0.000 2.537 16 R HA 0.019 4.359 4.340 0.000 0.000 0.281 16 R C 0.253 176.548 176.300 -0.009 0.000 0.988 16 R CA -0.520 55.575 56.100 -0.009 0.000 1.077 16 R CB 0.134 30.428 30.300 -0.010 0.000 0.932 16 R HN 0.603 nan 8.270 nan 0.000 0.409 17 L N 4.922 126.138 121.223 -0.012 0.000 2.865 17 L HA -0.102 4.238 4.340 0.000 0.000 0.283 17 L C -0.481 176.383 176.870 -0.010 0.000 1.101 17 L CA 1.088 55.921 54.840 -0.012 0.000 1.061 17 L CB -0.626 41.421 42.059 -0.020 0.000 1.437 17 L HN 0.746 nan 8.230 nan 0.000 0.460 18 D N 3.642 124.038 120.400 -0.006 0.000 2.380 18 D HA 0.250 4.891 4.640 0.000 0.000 0.230 18 D C 0.841 177.139 176.300 -0.004 0.000 1.154 18 D CA -0.127 53.870 54.000 -0.005 0.000 0.859 18 D CB 1.343 42.140 40.800 -0.005 0.000 1.045 18 D HN 0.559 nan 8.370 nan 0.000 0.495 19 A N 2.948 125.766 122.820 -0.004 0.000 2.223 19 A HA 0.073 4.393 4.320 0.000 0.000 0.222 19 A C 0.954 178.537 177.584 -0.001 0.000 1.317 19 A CA 0.070 52.107 52.037 -0.000 0.000 0.985 19 A CB -0.087 18.913 19.000 0.001 0.000 0.858 19 A HN 0.366 nan 8.150 nan 0.000 0.496 20 S N -0.156 115.542 115.700 -0.004 0.000 2.624 20 S HA 0.314 4.784 4.470 0.000 0.000 0.246 20 S C 0.842 175.435 174.600 -0.011 0.000 1.072 20 S CA -0.002 58.193 58.200 -0.007 0.000 1.045 20 S CB -0.388 62.808 63.200 -0.007 0.000 0.851 20 S HN 0.791 nan 8.310 nan 0.000 0.480 21 I N -3.529 117.035 120.570 -0.011 0.000 4.779 21 I HA 0.434 4.604 4.170 0.000 0.000 0.339 21 I C -0.329 175.774 176.117 -0.024 0.000 1.293 21 I CA -0.237 61.054 61.300 -0.015 0.000 1.324 21 I CB 0.184 38.180 38.000 -0.007 0.000 1.424 21 I HN -0.007 nan 8.210 nan 0.000 0.489 22 L N 3.970 125.182 121.223 -0.019 0.000 2.436 22 L HA 0.434 4.774 4.340 0.000 0.000 0.265 22 L C -2.016 174.789 176.870 -0.108 0.000 1.168 22 L CA -1.502 53.317 54.840 -0.034 0.000 0.815 22 L CB 0.145 42.227 42.059 0.039 0.000 1.109 22 L HN 0.058 nan 8.230 nan 0.000 0.462 23 P HA 0.327 nan 4.420 nan 0.000 0.293 23 P C -0.855 176.316 177.300 -0.216 0.000 1.300 23 P CA -0.717 62.210 63.100 -0.288 0.000 0.792 23 P CB 1.296 32.696 31.700 -0.500 0.000 0.925 24 R N 2.504 122.937 120.500 -0.112 0.000 2.649 24 R HA 0.195 4.536 4.340 0.000 0.000 0.270 24 R C 0.688 176.958 176.300 -0.050 0.000 1.105 24 R CA -0.028 56.039 56.100 -0.054 0.000 1.193 24 R CB -0.205 30.077 30.300 -0.031 0.000 1.120 24 R HN 0.442 nan 8.270 nan 0.000 0.561 25 N N 0.054 118.749 118.700 -0.008 0.000 2.689 25 N HA -0.211 4.530 4.740 0.000 0.000 0.263 25 N C -0.205 175.308 175.510 0.005 0.000 0.987 25 N CA 1.148 54.203 53.050 0.007 0.000 0.782 25 N CB -0.673 37.813 38.487 -0.001 0.000 0.903 25 N HN 0.402 nan 8.380 nan 0.000 0.547 26 V N -1.670 118.263 119.914 0.031 0.000 4.177 26 V HA 0.192 4.312 4.120 0.000 0.000 0.162 26 V C -0.530 175.707 176.094 0.238 0.000 1.439 26 V CA -0.089 62.242 62.300 0.052 0.000 0.986 26 V CB -0.048 31.726 31.823 -0.083 0.000 1.049 26 V HN 0.207 nan 8.190 nan 0.000 0.594 27 F N 3.172 123.166 119.950 0.073 0.000 2.396 27 F HA 0.534 5.061 4.527 0.000 0.000 0.343 27 F C 1.060 176.922 175.800 0.104 0.000 1.104 27 F CA -0.064 58.012 58.000 0.126 0.000 1.161 27 F CB 1.603 40.659 39.000 0.094 0.000 1.146 27 F HN 0.345 nan 8.300 nan 0.000 0.522 28 S N 2.925 118.806 115.700 0.301 0.000 2.568 28 S HA 0.021 4.491 4.470 0.000 0.000 0.282 28 S C 0.917 175.609 174.600 0.155 0.000 1.338 28 S CA -0.705 57.599 58.200 0.174 0.000 1.045 28 S CB 1.360 64.630 63.200 0.116 0.000 0.873 28 S HN 0.703 nan 8.310 nan 0.000 0.516 29 K N 1.815 122.279 120.400 0.106 0.000 2.211 29 K HA -0.093 4.227 4.320 0.000 0.000 0.204 29 K C 2.416 179.065 176.600 0.081 0.000 1.047 29 K CA 1.731 58.069 56.287 0.084 0.000 0.935 29 K CB -0.441 32.095 32.500 0.060 0.000 0.728 29 K HN 0.813 nan 8.250 nan 0.000 0.452 30 S N -0.867 114.885 115.700 0.087 0.000 2.377 30 S HA -0.128 4.342 4.470 0.000 0.000 0.223 30 S C 2.020 176.706 174.600 0.144 0.000 1.030 30 S CA 0.488 58.743 58.200 0.092 0.000 0.970 30 S CB -0.599 62.639 63.200 0.063 0.000 0.830 30 S HN 0.351 nan 8.310 nan 0.000 0.473 31 Y N 2.577 122.856 120.300 -0.036 0.000 2.242 31 Y HA 0.182 4.732 4.550 0.000 0.000 0.291 31 Y C 1.852 177.733 175.900 -0.031 0.000 1.137 31 Y CA 0.559 58.597 58.100 -0.104 0.000 1.181 31 Y CB -0.699 37.591 38.460 -0.284 0.000 0.989 31 Y HN 0.241 nan 8.280 nan 0.000 0.527 32 L N -0.738 120.456 121.223 -0.049 0.000 2.017 32 L HA -0.274 4.066 4.340 0.000 0.000 0.208 32 L C 2.543 179.392 176.870 -0.036 0.000 1.073 32 L CA 1.397 56.193 54.840 -0.074 0.000 0.745 32 L CB -0.848 41.243 42.059 0.054 0.000 0.894 32 L HN 0.179 nan 8.230 nan 0.000 0.432 33 L N -1.520 119.720 121.223 0.029 0.000 2.127 33 L HA -0.284 4.056 4.340 0.000 0.000 0.211 33 L C 2.612 179.511 176.870 0.047 0.000 1.089 33 L CA 1.462 56.322 54.840 0.035 0.000 0.757 33 L CB -0.602 41.488 42.059 0.053 0.000 0.899 33 L HN 0.277 nan 8.230 nan 0.000 0.434 34 Y N -0.063 120.212 120.300 -0.041 0.000 2.133 34 Y HA -0.230 4.320 4.550 0.000 0.000 0.287 34 Y C 2.520 178.367 175.900 -0.088 0.000 1.134 34 Y CA 1.788 59.876 58.100 -0.021 0.000 1.133 34 Y CB -0.234 38.279 38.460 0.089 0.000 0.987 34 Y HN -0.091 nan 8.280 nan 0.000 0.502 35 V N 0.953 120.830 119.914 -0.060 0.000 2.720 35 V HA -0.242 3.879 4.120 0.000 0.000 0.256 35 V C 1.805 177.817 176.094 -0.137 0.000 1.082 35 V CA 2.016 64.213 62.300 -0.172 0.000 1.101 35 V CB -0.694 30.910 31.823 -0.365 0.000 0.693 35 V HN 0.542 nan 8.190 nan 0.000 0.479 36 I N 0.403 120.910 120.570 -0.106 0.000 2.333 36 I HA -0.028 4.142 4.170 0.000 0.000 0.246 36 I C 2.745 178.801 176.117 -0.102 0.000 1.106 36 I CA 1.206 62.458 61.300 -0.079 0.000 1.411 36 I CB -0.755 37.216 38.000 -0.047 0.000 1.082 36 I HN 0.355 nan 8.210 nan 0.000 0.420 37 A N 0.111 122.852 122.820 -0.132 0.000 1.972 37 A HA -0.217 4.103 4.320 0.000 0.000 0.219 37 A C 2.316 179.772 177.584 -0.214 0.000 1.169 37 A CA 1.334 53.278 52.037 -0.155 0.000 0.635 37 A CB -0.492 18.413 19.000 -0.157 0.000 0.810 37 A HN 0.414 nan 8.150 nan 0.000 0.446 38 Q N -0.742 118.873 119.800 -0.308 0.000 2.079 38 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 38 Q C 2.245 178.158 176.000 -0.146 0.000 0.974 38 Q CA 1.458 57.083 55.803 -0.297 0.000 0.840 38 Q CB -0.444 28.085 28.738 -0.348 0.000 0.898 38 Q HN 0.668 nan 8.270 nan 0.000 0.430 39 G N 0.079 108.812 108.800 -0.112 0.000 2.446 39 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 39 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 39 G C 1.465 176.329 174.900 -0.060 0.000 1.168 39 G CA 1.635 46.695 45.100 -0.067 0.000 0.771 39 G HN 0.497 nan 8.290 nan 0.000 0.551 40 T N -1.038 113.475 114.554 -0.069 0.000 3.014 40 T HA -0.015 4.335 4.350 0.000 0.000 0.263 40 T C 1.884 176.550 174.700 -0.056 0.000 1.078 40 T CA 1.600 63.668 62.100 -0.053 0.000 1.135 40 T CB -0.251 68.588 68.868 -0.048 0.000 0.895 40 T HN 0.096 nan 8.240 nan 0.000 0.480 41 D N 1.269 121.623 120.400 -0.077 0.000 2.092 41 D HA -0.064 4.577 4.640 0.000 0.000 0.193 41 D C 2.286 178.557 176.300 -0.049 0.000 0.994 41 D CA 1.166 55.125 54.000 -0.068 0.000 0.828 41 D CB -0.657 40.088 40.800 -0.092 0.000 0.963 41 D HN 0.320 nan 8.370 nan 0.000 0.450 42 V N 0.843 120.726 119.914 -0.052 0.000 2.453 42 V HA -0.202 3.919 4.120 0.000 0.000 0.252 42 V C 2.401 178.479 176.094 -0.025 0.000 1.068 42 V CA 1.970 64.249 62.300 -0.033 0.000 1.070 42 V CB -1.042 30.764 31.823 -0.029 0.000 0.664 42 V HN 0.251 nan 8.190 nan 0.000 0.461 43 G N -0.245 108.538 108.800 -0.028 0.000 2.484 43 G HA2 -0.196 3.765 3.960 0.000 0.000 0.215 43 G HA3 -0.196 3.765 3.960 0.000 0.000 0.215 43 G C 1.804 176.692 174.900 -0.019 0.000 1.219 43 G CA 1.018 46.105 45.100 -0.022 0.000 0.791 43 G HN 0.601 nan 8.290 nan 0.000 0.550 44 A N 0.508 123.315 122.820 -0.022 0.000 1.940 44 A HA -0.023 4.297 4.320 0.000 0.000 0.219 44 A C 2.439 180.014 177.584 -0.015 0.000 1.176 44 A CA 1.491 53.517 52.037 -0.018 0.000 0.631 44 A CB -0.421 18.566 19.000 -0.021 0.000 0.814 44 A HN 0.399 nan 8.150 nan 0.000 0.446 45 I N -0.445 120.114 120.570 -0.017 0.000 2.179 45 I HA -0.304 3.867 4.170 0.000 0.000 0.242 45 I C 2.971 179.082 176.117 -0.010 0.000 1.088 45 I CA 1.169 62.461 61.300 -0.013 0.000 1.357 45 I CB -0.254 37.737 38.000 -0.015 0.000 1.051 45 I HN 0.369 nan 8.210 nan 0.000 0.409 46 A N 0.558 123.372 122.820 -0.011 0.000 1.933 46 A HA -0.130 4.190 4.320 0.000 0.000 0.218 46 A C 2.400 179.979 177.584 -0.008 0.000 1.175 46 A CA 1.824 53.855 52.037 -0.009 0.000 0.628 46 A CB -1.417 17.577 19.000 -0.010 0.000 0.814 46 A HN 0.482 nan 8.150 nan 0.000 0.444 47 G N -0.075 108.720 108.800 -0.009 0.000 2.421 47 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 47 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 47 G C 1.671 176.568 174.900 -0.005 0.000 1.171 47 G CA 1.400 46.495 45.100 -0.008 0.000 0.775 47 G HN 0.401 nan 8.290 nan 0.000 0.543 48 K N 1.298 121.695 120.400 -0.005 0.000 1.990 48 K HA -0.121 4.199 4.320 0.000 0.000 0.225 48 K C 2.859 179.459 176.600 0.000 0.000 1.053 48 K CA 1.861 58.146 56.287 -0.002 0.000 0.982 48 K CB -1.301 31.197 32.500 -0.003 0.000 0.734 48 K HN 0.206 nan 8.250 nan 0.000 0.448 49 A N 1.130 123.949 122.820 -0.001 0.000 1.940 49 A HA -0.214 4.106 4.320 0.000 0.000 0.219 49 A C 1.984 179.569 177.584 0.001 0.000 1.176 49 A CA 2.091 54.129 52.037 0.002 0.000 0.631 49 A CB -0.670 18.330 19.000 0.000 0.000 0.814 49 A HN 0.476 nan 8.150 nan 0.000 0.446 50 N N 0.005 118.704 118.700 -0.003 0.000 2.069 50 N HA -0.163 4.577 4.740 0.000 0.000 0.191 50 N C 1.616 177.125 175.510 -0.001 0.000 1.031 50 N CA 1.792 54.838 53.050 -0.006 0.000 0.852 50 N CB -0.446 38.035 38.487 -0.010 0.000 1.018 50 N HN 0.679 nan 8.380 nan 0.000 0.423 51 E N -0.083 120.118 120.200 0.003 0.000 2.204 51 E HA -0.028 4.322 4.350 0.000 0.000 0.195 51 E C 1.638 178.249 176.600 0.017 0.000 0.990 51 E CA 1.017 57.422 56.400 0.009 0.000 0.821 51 E CB -0.036 29.668 29.700 0.007 0.000 0.750 51 E HN 0.391 nan 8.360 nan 0.000 0.477 52 A N 0.292 123.121 122.820 0.016 0.000 2.072 52 A HA 0.078 4.398 4.320 0.000 0.000 0.216 52 A C 2.214 179.818 177.584 0.034 0.000 1.156 52 A CA 1.078 53.127 52.037 0.022 0.000 0.701 52 A CB -0.383 18.626 19.000 0.016 0.000 0.816 52 A HN 0.340 nan 8.150 nan 0.000 0.458 53 G N -1.300 107.518 108.800 0.031 0.000 2.396 53 G HA2 -0.128 3.833 3.960 0.000 0.000 0.214 53 G HA3 -0.128 3.833 3.960 0.000 0.000 0.214 53 G C 1.516 176.467 174.900 0.084 0.000 1.166 53 G CA 0.590 45.717 45.100 0.046 0.000 0.793 53 G HN 0.365 nan 8.290 nan 0.000 0.533 54 Q N 0.612 120.446 119.800 0.056 0.000 2.226 54 Q HA -0.050 4.291 4.340 0.000 0.000 0.204 54 Q C 2.644 178.716 176.000 0.121 0.000 0.975 54 Q CA 1.353 57.210 55.803 0.091 0.000 0.866 54 Q CB -0.511 28.254 28.738 0.045 0.000 0.915 54 Q HN 0.460 nan 8.270 nan 0.000 0.440 55 G N 0.223 109.070 108.800 0.077 0.000 2.395 55 G HA2 -0.094 3.866 3.960 0.000 0.000 0.214 55 G HA3 -0.094 3.866 3.960 0.000 0.000 0.214 55 G C 1.538 176.474 174.900 0.059 0.000 1.177 55 G CA 0.919 46.054 45.100 0.058 0.000 0.794 55 G HN 0.440 nan 8.290 nan 0.000 0.532 56 A N 0.216 123.077 122.820 0.068 0.000 1.865 56 A HA -0.100 4.221 4.320 0.000 0.000 0.217 56 A C 2.172 179.797 177.584 0.068 0.000 1.191 56 A CA 1.820 53.892 52.037 0.059 0.000 0.623 56 A CB -0.934 18.103 19.000 0.062 0.000 0.826 56 A HN 0.493 nan 8.150 nan 0.000 0.444 57 Y N 1.054 121.354 120.300 -0.001 0.000 2.053 57 Y HA -0.343 4.207 4.550 0.001 0.000 0.277 57 Y C 2.100 178.000 175.900 -0.000 0.000 1.159 57 Y CA 2.398 60.498 58.100 -0.001 0.000 1.125 57 Y CB -0.348 38.112 38.460 -0.000 0.000 0.969 57 Y HN 0.385 nan 8.280 nan 0.000 0.492 58 D N 0.127 120.514 120.400 -0.022 0.000 2.133 58 D HA -0.240 4.401 4.640 0.000 0.000 0.195 58 D C 2.170 178.382 176.300 -0.148 0.000 0.997 58 D CA 1.658 55.593 54.000 -0.107 0.000 0.840 58 D CB -0.592 40.224 40.800 0.026 0.000 0.947 58 D HN 0.524 nan 8.370 nan 0.000 0.452 59 A N 0.257 123.024 122.820 -0.089 0.000 1.968 59 A HA -0.161 4.159 4.320 0.000 0.000 0.217 59 A C 2.049 179.572 177.584 -0.102 0.000 1.169 59 A CA 1.034 53.027 52.037 -0.073 0.000 0.638 59 A CB -0.363 18.616 19.000 -0.035 0.000 0.812 59 A HN 0.206 nan 8.150 nan 0.000 0.446 60 Q N -0.262 119.453 119.800 -0.142 0.000 2.123 60 Q HA -0.094 4.247 4.340 0.000 0.000 0.199 60 Q C 2.136 178.024 176.000 -0.186 0.000 0.966 60 Q CA 1.559 57.278 55.803 -0.141 0.000 0.845 60 Q CB -0.324 28.342 28.738 -0.121 0.000 0.907 60 Q HN 0.547 nan 8.270 nan 0.000 0.439 61 V N 2.439 122.167 119.914 -0.309 0.000 2.295 61 V HA -0.300 3.820 4.120 0.000 0.000 0.246 61 V C 2.213 178.222 176.094 -0.143 0.000 1.049 61 V CA 2.228 64.372 62.300 -0.261 0.000 1.024 61 V CB -0.834 30.782 31.823 -0.346 0.000 0.648 61 V HN 0.418 nan 8.190 nan 0.000 0.447 62 K N 0.575 120.901 120.400 -0.123 0.000 2.152 62 K HA -0.198 4.123 4.320 0.000 0.000 0.206 62 K C 1.891 178.455 176.600 -0.060 0.000 1.048 62 K CA 1.705 57.948 56.287 -0.074 0.000 0.933 62 K CB -0.573 31.892 32.500 -0.059 0.000 0.721 62 K HN 0.382 nan 8.250 nan 0.000 0.447 63 N N 1.963 120.623 118.700 -0.067 0.000 2.058 63 N HA -0.145 4.595 4.740 0.000 0.000 0.191 63 N C 1.405 176.889 175.510 -0.043 0.000 1.037 63 N CA 1.630 54.651 53.050 -0.049 0.000 0.848 63 N CB -0.479 37.979 38.487 -0.048 0.000 1.021 63 N HN 0.286 nan 8.380 nan 0.000 0.422 64 D N 0.992 121.361 120.400 -0.053 0.000 2.133 64 D HA -0.177 4.463 4.640 0.000 0.000 0.195 64 D C 1.485 177.768 176.300 -0.029 0.000 0.997 64 D CA 1.037 55.013 54.000 -0.040 0.000 0.840 64 D CB -0.265 40.506 40.800 -0.048 0.000 0.947 64 D HN 0.484 nan 8.370 nan 0.000 0.452 65 E N 0.595 120.775 120.200 -0.034 0.000 2.153 65 E HA -0.138 4.212 4.350 0.000 0.000 0.194 65 E C 1.871 178.464 176.600 -0.012 0.000 0.988 65 E CA 0.588 56.975 56.400 -0.020 0.000 0.811 65 E CB -0.049 29.637 29.700 -0.023 0.000 0.746 65 E HN 0.375 nan 8.360 nan 0.000 0.466 66 Q N 0.167 119.955 119.800 -0.019 0.000 2.482 66 Q HA -0.082 4.258 4.340 0.000 0.000 0.209 66 Q C 0.626 176.619 176.000 -0.011 0.000 0.961 66 Q CA 0.359 56.152 55.803 -0.017 0.000 0.945 66 Q CB 0.360 29.082 28.738 -0.026 0.000 1.012 66 Q HN 0.211 nan 8.270 nan 0.000 0.515 67 D N -0.518 119.877 120.400 -0.007 0.000 2.490 67 D HA -0.071 4.569 4.640 0.000 0.000 0.244 67 D C 1.730 178.036 176.300 0.009 0.000 0.979 67 D CA 0.312 54.310 54.000 -0.002 0.000 0.924 67 D CB 0.038 40.834 40.800 -0.007 0.000 1.075 67 D HN 0.039 nan 8.370 nan 0.000 0.488 68 V N 1.143 121.063 119.914 0.010 0.000 2.261 68 V HA -0.218 3.902 4.120 0.000 0.000 0.246 68 V C 2.014 178.129 176.094 0.036 0.000 1.047 68 V CA 2.031 64.341 62.300 0.016 0.000 1.015 68 V CB -0.194 31.635 31.823 0.010 0.000 0.642 68 V HN 0.132 nan 8.190 nan 0.000 0.446 69 E N -0.338 119.890 120.200 0.047 0.000 2.035 69 E HA -0.297 4.054 4.350 0.000 0.000 0.204 69 E C 2.222 178.925 176.600 0.171 0.000 1.025 69 E CA 2.498 58.959 56.400 0.102 0.000 0.835 69 E CB -0.421 29.333 29.700 0.090 0.000 0.764 69 E HN 0.648 nan 8.360 nan 0.000 0.457 70 L N 0.183 121.464 121.223 0.097 0.000 2.089 70 L HA -0.286 4.054 4.340 0.000 0.000 0.213 70 L C 2.489 179.413 176.870 0.090 0.000 1.079 70 L CA 1.352 56.234 54.840 0.070 0.000 0.758 70 L CB -0.352 41.711 42.059 0.006 0.000 0.891 70 L HN 0.214 nan 8.230 nan 0.000 0.433 71 A N -0.467 122.389 122.820 0.060 0.000 1.897 71 A HA -0.269 4.051 4.320 0.000 0.000 0.215 71 A C 1.949 179.560 177.584 0.044 0.000 1.181 71 A CA 1.757 53.819 52.037 0.042 0.000 0.620 71 A CB -0.630 18.383 19.000 0.022 0.000 0.821 71 A HN 0.486 nan 8.150 nan 0.000 0.443 72 D N -1.003 119.422 120.400 0.042 0.000 2.133 72 D HA -0.235 4.405 4.640 0.000 0.000 0.195 72 D C 1.562 177.843 176.300 -0.031 0.000 0.997 72 D CA 1.831 55.827 54.000 -0.007 0.000 0.840 72 D CB -0.286 40.496 40.800 -0.031 0.000 0.947 72 D HN 0.655 nan 8.370 nan 0.000 0.452 73 H N -1.333 117.732 119.070 -0.009 0.000 2.495 73 H HA 0.046 4.602 4.556 0.000 0.000 0.287 73 H C 1.615 176.937 175.328 -0.010 0.000 1.033 73 H CA 1.284 57.326 56.048 -0.010 0.000 1.307 73 H CB 0.194 29.950 29.762 -0.010 0.000 1.401 73 H HN 0.131 nan 8.280 nan 0.000 0.555 74 E N 0.555 120.812 120.200 0.096 0.000 2.051 74 E HA -0.045 4.305 4.350 0.000 0.000 0.189 74 E C 2.282 178.895 176.600 0.021 0.000 0.979 74 E CA 1.086 57.515 56.400 0.049 0.000 0.803 74 E CB -0.303 29.417 29.700 0.034 0.000 0.761 74 E HN 0.381 nan 8.360 nan 0.000 0.451 75 A N 0.824 123.649 122.820 0.008 0.000 1.865 75 A HA -0.207 4.113 4.320 0.000 0.000 0.217 75 A C 2.251 179.825 177.584 -0.016 0.000 1.191 75 A CA 1.869 53.902 52.037 -0.007 0.000 0.623 75 A CB -0.642 18.350 19.000 -0.014 0.000 0.826 75 A HN 0.208 nan 8.150 nan 0.000 0.444 76 R N -0.367 120.114 120.500 -0.031 0.000 2.196 76 R HA -0.197 4.144 4.340 0.000 0.000 0.227 76 R C 2.003 178.289 176.300 -0.024 0.000 1.108 76 R CA 2.429 58.501 56.100 -0.048 0.000 0.884 76 R CB -0.786 29.454 30.300 -0.099 0.000 0.839 76 R HN 0.609 nan 8.270 nan 0.000 0.431 77 I N 0.564 121.133 120.570 -0.001 0.000 2.145 77 I HA -0.378 3.792 4.170 0.000 0.000 0.244 77 I C 2.428 178.543 176.117 -0.004 0.000 1.075 77 I CA 1.940 63.244 61.300 0.007 0.000 1.332 77 I CB -0.444 37.575 38.000 0.031 0.000 1.033 77 I HN 0.267 nan 8.210 nan 0.000 0.410 78 K N 0.762 121.161 120.400 -0.002 0.000 2.148 78 K HA -0.196 4.125 4.320 0.000 0.000 0.204 78 K C 2.165 178.757 176.600 -0.014 0.000 1.050 78 K CA 1.414 57.698 56.287 -0.006 0.000 0.942 78 K CB -0.126 32.373 32.500 -0.002 0.000 0.724 78 K HN 0.288 nan 8.250 nan 0.000 0.446 79 Q N 0.035 119.824 119.800 -0.019 0.000 2.408 79 Q HA 0.096 4.436 4.340 0.000 0.000 0.205 79 Q C 1.858 177.835 176.000 -0.038 0.000 0.919 79 Q CA 0.164 55.952 55.803 -0.024 0.000 0.932 79 Q CB 0.255 28.980 28.738 -0.022 0.000 1.058 79 Q HN 0.403 nan 8.270 nan 0.000 0.517 80 L N 0.505 121.704 121.223 -0.040 0.000 2.046 80 L HA -0.197 4.144 4.340 0.000 0.000 0.208 80 L C 2.586 179.417 176.870 -0.064 0.000 1.077 80 L CA 1.135 55.940 54.840 -0.058 0.000 0.747 80 L CB -0.291 41.740 42.059 -0.047 0.000 0.896 80 L HN 0.089 nan 8.230 nan 0.000 0.432 81 R N 0.812 121.288 120.500 -0.041 0.000 2.083 81 R HA -0.208 4.133 4.340 0.000 0.000 0.237 81 R C 2.144 178.422 176.300 -0.038 0.000 1.137 81 R CA 1.949 58.028 56.100 -0.035 0.000 0.951 81 R CB -1.029 29.260 30.300 -0.019 0.000 0.851 81 R HN 0.410 nan 8.270 nan 0.000 0.434 82 I N 0.505 121.056 120.570 -0.031 0.000 2.163 82 I HA -0.280 3.891 4.170 0.000 0.000 0.243 82 I C 0.939 177.032 176.117 -0.040 0.000 1.085 82 I CA 2.274 63.560 61.300 -0.024 0.000 1.347 82 I CB -0.756 37.235 38.000 -0.015 0.000 1.044 82 I HN 0.168 nan 8.210 nan 0.000 0.408 83 D N 0.425 120.781 120.400 -0.072 0.000 2.126 83 D HA -0.223 4.417 4.640 0.000 0.000 0.190 83 D C 2.207 178.348 176.300 -0.265 0.000 1.001 83 D CA 2.053 55.966 54.000 -0.145 0.000 0.841 83 D CB -0.236 40.468 40.800 -0.160 0.000 0.949 83 D HN 0.324 nan 8.370 nan 0.000 0.446 84 V N 0.298 120.088 119.914 -0.206 0.000 2.379 84 V HA -0.159 3.961 4.120 0.000 0.000 0.245 84 V C 1.277 177.343 176.094 -0.046 0.000 1.044 84 V CA 1.835 64.029 62.300 -0.176 0.000 1.036 84 V CB -0.309 31.452 31.823 -0.105 0.000 0.664 84 V HN 0.071 nan 8.190 nan 0.000 0.453 85 D N 0.149 120.534 120.400 -0.024 0.000 2.149 85 D HA -0.208 4.432 4.640 0.000 0.000 0.198 85 D C 1.848 178.173 176.300 0.042 0.000 0.990 85 D CA 1.858 55.864 54.000 0.010 0.000 0.839 85 D CB -0.423 40.379 40.800 0.004 0.000 0.948 85 D HN 0.651 nan 8.370 nan 0.000 0.460 86 D N -0.485 119.947 120.400 0.053 0.000 2.133 86 D HA -0.175 4.465 4.640 0.000 0.000 0.195 86 D C 1.793 178.222 176.300 0.214 0.000 0.997 86 D CA 1.308 55.380 54.000 0.119 0.000 0.840 86 D CB -0.048 40.836 40.800 0.141 0.000 0.947 86 D HN 0.441 nan 8.370 nan 0.000 0.452 87 H N -1.428 117.642 119.070 -0.000 0.000 2.436 87 H HA -0.023 4.533 4.556 0.001 0.000 0.294 87 H C 1.765 177.093 175.328 -0.000 0.000 1.048 87 H CA 0.851 56.899 56.048 -0.000 0.000 1.353 87 H CB 0.289 30.051 29.762 -0.000 0.000 1.414 87 H HN 0.149 nan 8.280 nan 0.000 0.536 88 E N 1.372 121.650 120.200 0.130 0.000 2.085 88 E HA -0.151 4.200 4.350 0.000 0.000 0.194 88 E C 2.194 178.820 176.600 0.044 0.000 0.994 88 E CA 1.732 58.173 56.400 0.067 0.000 0.801 88 E CB -0.034 29.693 29.700 0.044 0.000 0.743 88 E HN 0.245 nan 8.360 nan 0.000 0.453 89 S N 0.119 115.845 115.700 0.044 0.000 2.353 89 S HA -0.190 4.280 4.470 0.000 0.000 0.222 89 S C 2.100 176.707 174.600 0.011 0.000 1.035 89 S CA 1.489 59.704 58.200 0.025 0.000 1.025 89 S CB -0.396 62.820 63.200 0.027 0.000 0.902 89 S HN 0.228 nan 8.310 nan 0.000 0.440 90 R N 0.321 120.823 120.500 0.003 0.000 2.062 90 R HA 0.103 4.444 4.340 0.000 0.000 0.229 90 R C 2.124 178.405 176.300 -0.031 0.000 1.128 90 R CA 1.106 57.189 56.100 -0.028 0.000 0.960 90 R CB -0.381 29.875 30.300 -0.073 0.000 0.855 90 R HN 0.304 nan 8.270 nan 0.000 0.432 91 I N -0.066 120.489 120.570 -0.026 0.000 2.394 91 I HA -0.207 3.963 4.170 0.000 0.000 0.251 91 I C 2.079 178.193 176.117 -0.006 0.000 1.136 91 I CA 1.386 62.675 61.300 -0.018 0.000 1.425 91 I CB -0.316 37.681 38.000 -0.004 0.000 1.079 91 I HN 0.127 nan 8.210 nan 0.000 0.425 92 T N 0.328 114.884 114.554 0.002 0.000 2.708 92 T HA -0.154 4.196 4.350 0.000 0.000 0.266 92 T C 1.972 176.671 174.700 -0.001 0.000 1.037 92 T CA 1.637 63.739 62.100 0.004 0.000 1.146 92 T CB -0.330 68.543 68.868 0.008 0.000 0.865 92 T HN 0.456 nan 8.240 nan 0.000 0.435 93 A N 1.140 123.958 122.820 -0.004 0.000 2.119 93 A HA 0.040 4.361 4.320 0.000 0.000 0.216 93 A C 2.121 179.699 177.584 -0.010 0.000 1.152 93 A CA 0.882 52.915 52.037 -0.006 0.000 0.708 93 A CB -0.419 18.577 19.000 -0.006 0.000 0.805 93 A HN 0.322 nan 8.150 nan 0.000 0.460 94 N N -0.235 118.457 118.700 -0.014 0.000 2.270 94 N HA -0.069 4.671 4.740 0.000 0.000 0.181 94 N C 1.571 177.074 175.510 -0.011 0.000 1.016 94 N CA 1.836 54.877 53.050 -0.016 0.000 0.870 94 N CB -0.267 38.205 38.487 -0.025 0.000 0.979 94 N HN 0.426 nan 8.380 nan 0.000 0.431 95 T N -0.084 114.466 114.554 -0.008 0.000 2.896 95 T HA 0.041 4.391 4.350 0.000 0.000 0.263 95 T C 1.734 176.432 174.700 -0.004 0.000 1.050 95 T CA 0.725 62.822 62.100 -0.005 0.000 1.140 95 T CB 0.152 69.019 68.868 -0.002 0.000 0.877 95 T HN 0.170 nan 8.240 nan 0.000 0.457 96 K N 0.857 121.255 120.400 -0.004 0.000 2.217 96 K HA 0.134 4.454 4.320 0.000 0.000 0.202 96 K C 2.571 179.169 176.600 -0.004 0.000 1.051 96 K CA 0.763 57.048 56.287 -0.003 0.000 0.952 96 K CB -0.159 32.340 32.500 -0.002 0.000 0.736 96 K HN 0.260 nan 8.250 nan 0.000 0.453 97 A N 2.048 124.865 122.820 -0.005 0.000 1.858 97 A HA -0.189 4.131 4.320 0.000 0.000 0.216 97 A C 2.141 179.722 177.584 -0.005 0.000 1.190 97 A CA 1.782 53.816 52.037 -0.006 0.000 0.617 97 A CB -0.761 18.234 19.000 -0.008 0.000 0.827 97 A HN 0.400 nan 8.150 nan 0.000 0.443 98 I N -2.742 117.825 120.570 -0.006 0.000 2.127 98 I HA -0.205 3.965 4.170 0.000 0.000 0.241 98 I C 2.250 178.365 176.117 -0.004 0.000 1.075 98 I CA 2.274 63.571 61.300 -0.005 0.000 1.334 98 I CB -1.476 36.521 38.000 -0.005 0.000 1.040 98 I HN 0.138 nan 8.210 nan 0.000 0.405 99 T N 0.776 115.329 114.554 -0.003 0.000 2.778 99 T HA -0.144 4.207 4.350 0.000 0.000 0.269 99 T C 1.992 176.691 174.700 -0.002 0.000 1.050 99 T CA 1.739 63.838 62.100 -0.002 0.000 1.137 99 T CB -0.375 68.492 68.868 -0.002 0.000 0.860 99 T HN 0.617 nan 8.240 nan 0.000 0.468 100 A N 0.845 123.664 122.820 -0.003 0.000 1.897 100 A HA 0.104 4.425 4.320 0.000 0.000 0.215 100 A C 2.248 179.830 177.584 -0.003 0.000 1.181 100 A CA 0.917 52.953 52.037 -0.003 0.000 0.620 100 A CB -0.597 18.402 19.000 -0.003 0.000 0.821 100 A HN 0.489 nan 8.150 nan 0.000 0.443 101 L N 0.068 121.289 121.223 -0.003 0.000 2.141 101 L HA -0.208 4.132 4.340 0.000 0.000 0.209 101 L C 2.228 179.096 176.870 -0.003 0.000 1.094 101 L CA 1.744 56.581 54.840 -0.003 0.000 0.763 101 L CB -0.833 41.224 42.059 -0.004 0.000 0.908 101 L HN 0.614 nan 8.230 nan 0.000 0.437 102 N N 0.178 118.877 118.700 -0.003 0.000 2.250 102 N HA -0.132 4.608 4.740 0.000 0.000 0.181 102 N C 1.716 177.225 175.510 -0.002 0.000 1.017 102 N CA 1.180 54.229 53.050 -0.002 0.000 0.866 102 N CB -0.852 37.633 38.487 -0.002 0.000 0.985 102 N HN 0.206 nan 8.380 nan 0.000 0.429 103 V N -0.299 119.614 119.914 -0.002 0.000 2.324 103 V HA -0.242 3.878 4.120 0.000 0.000 0.250 103 V C 2.239 178.332 176.094 -0.002 0.000 1.060 103 V CA 1.500 63.799 62.300 -0.002 0.000 1.042 103 V CB -0.741 31.081 31.823 -0.002 0.000 0.650 103 V HN 0.215 nan 8.190 nan 0.000 0.450 104 R N 0.685 121.184 120.500 -0.002 0.000 2.080 104 R HA -0.077 4.263 4.340 0.000 0.000 0.236 104 R C 2.387 178.686 176.300 -0.002 0.000 1.137 104 R CA 1.755 57.854 56.100 -0.002 0.000 0.943 104 R CB -1.209 29.089 30.300 -0.002 0.000 0.846 104 R HN 0.527 nan 8.270 nan 0.000 0.431 105 V N 1.747 121.659 119.914 -0.002 0.000 2.759 105 V HA -0.180 3.940 4.120 0.000 0.000 0.256 105 V C 2.633 178.726 176.094 -0.002 0.000 1.080 105 V CA 2.119 64.417 62.300 -0.002 0.000 1.101 105 V CB -0.780 31.042 31.823 -0.002 0.000 0.698 105 V HN 0.588 nan 8.190 nan 0.000 0.477 106 T N -3.809 110.743 114.554 -0.002 0.000 2.985 106 T HA -0.145 4.205 4.350 0.000 0.000 0.266 106 T C 1.782 176.481 174.700 -0.001 0.000 1.076 106 T CA 1.621 63.720 62.100 -0.001 0.000 1.135 106 T CB -0.389 68.478 68.868 -0.001 0.000 0.890 106 T HN 0.401 nan 8.240 nan 0.000 0.480 107 T N 2.011 116.564 114.554 -0.002 0.000 2.777 107 T HA 0.193 4.544 4.350 0.000 0.000 0.266 107 T C 2.394 177.093 174.700 -0.002 0.000 1.040 107 T CA 1.133 63.233 62.100 -0.002 0.000 1.141 107 T CB -0.654 68.213 68.868 -0.002 0.000 0.868 107 T HN 0.592 nan 8.240 nan 0.000 0.444 108 A N 1.860 124.679 122.820 -0.002 0.000 2.014 108 A HA -0.068 4.252 4.320 0.000 0.000 0.218 108 A C 2.215 179.798 177.584 -0.002 0.000 1.163 108 A CA 1.446 53.483 52.037 -0.002 0.000 0.652 108 A CB -0.384 18.615 19.000 -0.002 0.000 0.808 108 A HN 0.741 nan 8.150 nan 0.000 0.449 109 E N -0.450 119.749 120.200 -0.002 0.000 2.158 109 E HA 0.013 4.363 4.350 0.000 0.000 0.191 109 E C 1.928 178.527 176.600 -0.001 0.000 0.982 109 E CA 0.875 57.275 56.400 -0.001 0.000 0.823 109 E CB -0.653 29.046 29.700 -0.001 0.000 0.766 109 E HN 0.330 nan 8.360 nan 0.000 0.468 110 G N 1.714 110.513 108.800 -0.001 0.000 2.453 110 G HA2 -0.306 3.654 3.960 0.000 0.000 0.215 110 G HA3 -0.306 3.654 3.960 0.000 0.000 0.215 110 G C 1.434 176.334 174.900 -0.001 0.000 1.201 110 G CA 0.904 46.003 45.100 -0.001 0.000 0.784 110 G HN 0.314 nan 8.290 nan 0.000 0.545 111 E N -0.281 119.918 120.200 -0.001 0.000 2.209 111 E HA -0.091 4.259 4.350 0.000 0.000 0.196 111 E C 2.407 179.006 176.600 -0.002 0.000 0.993 111 E CA 0.471 56.870 56.400 -0.002 0.000 0.819 111 E CB -0.110 29.589 29.700 -0.002 0.000 0.745 111 E HN 0.495 nan 8.360 nan 0.000 0.477 112 I N 0.479 121.048 120.570 -0.002 0.000 2.233 112 I HA -0.196 3.974 4.170 0.000 0.000 0.243 112 I C 2.265 178.381 176.117 -0.001 0.000 1.093 112 I CA 0.874 62.173 61.300 -0.002 0.000 1.380 112 I CB -0.079 37.920 38.000 -0.002 0.000 1.067 112 I HN 0.043 nan 8.210 nan 0.000 0.413 113 A N -0.160 122.659 122.820 -0.001 0.000 2.125 113 A HA -0.191 4.129 4.320 0.000 0.000 0.219 113 A C 2.411 179.994 177.584 -0.001 0.000 1.156 113 A CA 1.925 53.961 52.037 -0.001 0.000 0.671 113 A CB -0.684 18.316 19.000 -0.001 0.000 0.794 113 A HN 0.533 nan 8.150 nan 0.000 0.459 114 S N -1.084 114.615 115.700 -0.001 0.000 2.404 114 S HA 0.029 4.500 4.470 0.000 0.000 0.223 114 S C 1.663 176.262 174.600 -0.002 0.000 1.040 114 S CA 0.878 59.078 58.200 -0.001 0.000 0.957 114 S CB -0.424 62.776 63.200 -0.001 0.000 0.826 114 S HN 0.184 nan 8.310 nan 0.000 0.491 115 L N 2.010 123.232 121.223 -0.002 0.000 2.056 115 L HA 0.103 4.443 4.340 0.000 0.000 0.207 115 L C 2.909 179.778 176.870 -0.002 0.000 1.078 115 L CA 1.662 56.501 54.840 -0.002 0.000 0.749 115 L CB -1.399 40.659 42.059 -0.002 0.000 0.901 115 L HN 0.377 nan 8.230 nan 0.000 0.433 116 Q N -1.361 118.438 119.800 -0.002 0.000 2.152 116 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 116 Q C 2.091 178.091 176.000 -0.002 0.000 0.985 116 Q CA 2.169 57.971 55.803 -0.002 0.000 0.863 116 Q CB -0.186 28.551 28.738 -0.001 0.000 0.904 116 Q HN 0.499 nan 8.270 nan 0.000 0.422 117 T N 0.359 114.912 114.554 -0.002 0.000 2.564 117 T HA -0.145 4.205 4.350 0.000 0.000 0.259 117 T C 1.337 176.036 174.700 -0.002 0.000 1.087 117 T CA 1.674 63.773 62.100 -0.002 0.000 1.184 117 T CB -0.406 68.461 68.868 -0.001 0.000 0.864 117 T HN 0.399 nan 8.240 nan 0.000 0.403 118 N N 0.338 119.037 118.700 -0.002 0.000 2.289 118 N HA -0.063 4.678 4.740 0.000 0.000 0.184 118 N C 1.798 177.307 175.510 -0.002 0.000 1.016 118 N CA 0.478 53.526 53.050 -0.002 0.000 0.872 118 N CB -0.127 38.358 38.487 -0.002 0.000 0.973 118 N HN 0.080 nan 8.380 nan 0.000 0.433 119 V N 0.332 120.244 119.914 -0.002 0.000 2.427 119 V HA -0.225 3.895 4.120 0.000 0.000 0.248 119 V C 2.454 178.546 176.094 -0.002 0.000 1.051 119 V CA 1.699 63.997 62.300 -0.002 0.000 1.048 119 V CB -0.434 31.387 31.823 -0.002 0.000 0.666 119 V HN 0.370 nan 8.190 nan 0.000 0.456 120 S N 0.077 115.775 115.700 -0.002 0.000 2.368 120 S HA -0.186 4.284 4.470 0.000 0.000 0.225 120 S C 2.148 176.747 174.600 -0.002 0.000 1.030 120 S CA 1.728 59.927 58.200 -0.002 0.000 0.999 120 S CB -0.310 62.889 63.200 -0.002 0.000 0.844 120 S HN 0.599 nan 8.310 nan 0.000 0.459 121 A N 1.782 124.600 122.820 -0.002 0.000 1.865 121 A HA 0.023 4.343 4.320 0.000 0.000 0.217 121 A C 2.186 179.769 177.584 -0.003 0.000 1.191 121 A CA 1.616 53.652 52.037 -0.002 0.000 0.623 121 A CB -0.986 18.013 19.000 -0.002 0.000 0.826 121 A HN 0.523 nan 8.150 nan 0.000 0.444 122 L N 0.412 121.633 121.223 -0.003 0.000 2.012 122 L HA -0.190 4.151 4.340 0.000 0.000 0.210 122 L C 2.225 179.093 176.870 -0.003 0.000 1.073 122 L CA 2.049 56.887 54.840 -0.003 0.000 0.748 122 L CB -1.336 40.721 42.059 -0.003 0.000 0.891 122 L HN 0.505 nan 8.230 nan 0.000 0.431 123 D N -0.615 119.783 120.400 -0.003 0.000 2.120 123 D HA -0.200 4.441 4.640 0.000 0.000 0.191 123 D C 1.990 178.289 176.300 -0.003 0.000 0.994 123 D CA 1.771 55.769 54.000 -0.003 0.000 0.838 123 D CB -0.028 40.770 40.800 -0.002 0.000 0.976 123 D HN 0.371 nan 8.370 nan 0.000 0.447 124 G N 0.753 109.551 108.800 -0.003 0.000 2.469 124 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 124 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 124 G C 1.819 176.718 174.900 -0.003 0.000 1.136 124 G CA 0.589 45.688 45.100 -0.002 0.000 0.759 124 G HN 0.297 nan 8.290 nan 0.000 0.562 125 R N -0.387 120.111 120.500 -0.003 0.000 2.096 125 R HA 0.002 4.342 4.340 0.000 0.000 0.235 125 R C 2.611 178.908 176.300 -0.005 0.000 1.127 125 R CA 1.022 57.120 56.100 -0.004 0.000 0.968 125 R CB -0.521 29.776 30.300 -0.004 0.000 0.861 125 R HN 0.340 nan 8.270 nan 0.000 0.440 126 V N 0.927 120.838 119.914 -0.005 0.000 2.379 126 V HA -0.218 3.903 4.120 0.000 0.000 0.245 126 V C 2.720 178.811 176.094 -0.006 0.000 1.044 126 V CA 2.253 64.550 62.300 -0.006 0.000 1.036 126 V CB -0.494 31.326 31.823 -0.005 0.000 0.664 126 V HN 0.546 nan 8.190 nan 0.000 0.453 127 T N -2.916 111.635 114.554 -0.004 0.000 2.833 127 T HA -0.216 4.134 4.350 0.000 0.000 0.269 127 T C 1.758 176.456 174.700 -0.004 0.000 1.054 127 T CA 2.129 64.226 62.100 -0.004 0.000 1.135 127 T CB -0.577 68.290 68.868 -0.003 0.000 0.869 127 T HN 0.419 nan 8.240 nan 0.000 0.466 128 T N 1.475 116.026 114.554 -0.004 0.000 2.867 128 T HA 0.191 4.541 4.350 0.000 0.000 0.268 128 T C 2.320 177.016 174.700 -0.006 0.000 1.057 128 T CA 1.161 63.258 62.100 -0.004 0.000 1.136 128 T CB -0.632 68.234 68.868 -0.004 0.000 0.874 128 T HN 0.643 nan 8.240 nan 0.000 0.466 129 A N 1.132 123.947 122.820 -0.007 0.000 1.898 129 A HA 0.034 4.354 4.320 0.000 0.000 0.214 129 A C 2.140 179.717 177.584 -0.012 0.000 1.183 129 A CA 1.248 53.279 52.037 -0.010 0.000 0.622 129 A CB -0.450 18.544 19.000 -0.011 0.000 0.824 129 A HN 0.456 nan 8.150 nan 0.000 0.444 130 E N 0.130 120.324 120.200 -0.010 0.000 2.033 130 E HA -0.227 4.124 4.350 0.000 0.000 0.199 130 E C 1.992 178.587 176.600 -0.008 0.000 1.011 130 E CA 1.544 57.938 56.400 -0.010 0.000 0.815 130 E CB -0.155 29.541 29.700 -0.007 0.000 0.755 130 E HN 0.516 nan 8.360 nan 0.000 0.451 131 N N 0.537 119.234 118.700 -0.005 0.000 2.036 131 N HA -0.182 4.559 4.740 0.000 0.000 0.195 131 N C 1.443 176.951 175.510 -0.003 0.000 1.037 131 N CA 1.510 54.559 53.050 -0.002 0.000 0.855 131 N CB -0.541 37.946 38.487 -0.001 0.000 1.033 131 N HN 0.201 nan 8.380 nan 0.000 0.423 132 N N 0.253 118.950 118.700 -0.006 0.000 2.061 132 N HA -0.107 4.633 4.740 0.000 0.000 0.193 132 N C 1.808 177.311 175.510 -0.012 0.000 1.030 132 N CA 1.071 54.117 53.050 -0.007 0.000 0.856 132 N CB -0.155 38.326 38.487 -0.009 0.000 1.023 132 N HN 0.229 nan 8.380 nan 0.000 0.424 133 I N 0.004 120.563 120.570 -0.019 0.000 2.361 133 I HA -0.263 3.908 4.170 0.000 0.000 0.251 133 I C 2.467 178.570 176.117 -0.024 0.000 1.133 133 I CA 0.647 61.928 61.300 -0.031 0.000 1.413 133 I CB -0.256 37.723 38.000 -0.035 0.000 1.073 133 I HN 0.203 nan 8.210 nan 0.000 0.424 134 S N 0.589 116.284 115.700 -0.008 0.000 2.348 134 S HA -0.195 4.276 4.470 0.000 0.000 0.221 134 S C 2.276 176.887 174.600 0.018 0.000 1.033 134 S CA 1.479 59.681 58.200 0.004 0.000 1.010 134 S CB -0.205 62.999 63.200 0.006 0.000 0.891 134 S HN 0.479 nan 8.310 nan 0.000 0.442 135 A N 1.961 124.791 122.820 0.017 0.000 1.873 135 A HA -0.062 4.258 4.320 0.000 0.000 0.218 135 A C 2.254 179.867 177.584 0.049 0.000 1.193 135 A CA 1.770 53.825 52.037 0.030 0.000 0.629 135 A CB -1.135 17.878 19.000 0.021 0.000 0.826 135 A HN 0.582 nan 8.150 nan 0.000 0.447 136 L N -0.924 120.313 121.223 0.024 0.000 1.997 136 L HA -0.332 4.008 4.340 0.000 0.000 0.216 136 L C 2.931 179.835 176.870 0.055 0.000 1.074 136 L CA 2.164 57.012 54.840 0.014 0.000 0.763 136 L CB -0.742 41.282 42.059 -0.058 0.000 0.890 136 L HN 0.542 nan 8.230 nan 0.000 0.434 137 Q N -1.032 118.774 119.800 0.010 0.000 2.291 137 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 137 Q C 2.042 178.186 176.000 0.240 0.000 0.976 137 Q CA 1.294 57.146 55.803 0.082 0.000 0.875 137 Q CB -0.057 28.689 28.738 0.014 0.000 0.927 137 Q HN 0.572 nan 8.270 nan 0.000 0.450 138 A N -0.084 122.828 122.820 0.154 0.000 2.220 138 A HA -0.033 4.287 4.320 0.000 0.000 0.211 138 A C 1.117 178.764 177.584 0.105 0.000 1.176 138 A CA 0.924 53.029 52.037 0.113 0.000 0.834 138 A CB 0.444 19.482 19.000 0.063 0.000 0.868 138 A HN 0.203 nan 8.150 nan 0.000 0.488 139 D N -2.185 118.303 120.400 0.148 0.000 2.525 139 D HA 0.118 4.758 4.640 0.000 0.000 0.231 139 D C 0.169 176.539 176.300 0.117 0.000 1.216 139 D CA -0.411 53.644 54.000 0.091 0.000 0.813 139 D CB 0.072 40.913 40.800 0.067 0.000 1.108 139 D HN 0.387 nan 8.370 nan 0.000 0.524 140 Y N 0.534 120.837 120.300 0.004 0.000 2.357 140 Y HA 0.420 4.970 4.550 0.000 0.000 0.340 140 Y C 0.075 175.979 175.900 0.007 0.000 1.260 140 Y CA -1.549 56.554 58.100 0.005 0.000 1.425 140 Y CB 0.202 38.665 38.460 0.005 0.000 1.326 140 Y HN -0.177 nan 8.280 nan 0.000 0.580 141 V N 1.952 121.779 119.914 -0.145 0.000 2.439 141 V HA 0.514 4.635 4.120 0.000 0.000 0.282 141 V C -0.106 175.740 176.094 -0.413 0.000 1.039 141 V CA -0.395 61.723 62.300 -0.304 0.000 0.913 141 V CB 0.894 32.649 31.823 -0.113 0.000 0.983 141 V HN 0.989 nan 8.190 nan 0.000 0.460 142 S N 3.747 119.114 115.700 -0.555 0.000 2.554 142 S HA 0.455 4.925 4.470 0.000 0.000 0.278 142 S C 0.783 175.336 174.600 -0.078 0.000 1.242 142 S CA -0.576 57.445 58.200 -0.299 0.000 1.051 142 S CB 1.227 64.241 63.200 -0.310 0.000 0.986 142 S HN 0.917 nan 8.310 nan 0.000 0.502 143 K N 2.219 122.632 120.400 0.021 0.000 2.426 143 K HA 0.099 4.419 4.320 0.000 0.000 0.193 143 K C 1.112 177.725 176.600 0.021 0.000 1.028 143 K CA 0.486 56.788 56.287 0.024 0.000 1.047 143 K CB 0.188 32.715 32.500 0.044 0.000 0.821 143 K HN 0.442 nan 8.250 nan 0.000 0.513 144 T N 0.075 114.645 114.554 0.027 0.000 2.959 144 T HA 0.255 4.605 4.350 0.000 0.000 0.254 144 T C 0.329 175.036 174.700 0.012 0.000 1.003 144 T CA -0.234 61.882 62.100 0.027 0.000 0.950 144 T CB 0.402 69.298 68.868 0.047 0.000 1.090 144 T HN 0.214 nan 8.240 nan 0.000 0.503 145 A N 1.445 124.260 122.820 -0.009 0.000 2.448 145 A HA 0.443 4.763 4.320 0.000 0.000 0.239 145 A C 1.351 178.922 177.584 -0.022 0.000 1.080 145 A CA 0.504 52.526 52.037 -0.024 0.000 0.779 145 A CB 0.100 19.059 19.000 -0.069 0.000 1.026 145 A HN 0.417 nan 8.150 nan 0.000 0.499 146 T N -2.781 111.762 114.554 -0.018 0.000 3.087 146 T HA 0.111 4.462 4.350 0.000 0.000 0.283 146 T C 1.293 175.983 174.700 -0.017 0.000 0.956 146 T CA 0.765 62.857 62.100 -0.014 0.000 0.894 146 T CB -0.058 68.806 68.868 -0.006 0.000 1.160 146 T HN 0.459 nan 8.240 nan 0.000 0.532 147 T N 2.101 116.642 114.554 -0.022 0.000 2.612 147 T HA 0.215 4.565 4.350 0.000 0.000 0.259 147 T C 0.453 175.139 174.700 -0.023 0.000 1.065 147 T CA 1.635 63.723 62.100 -0.020 0.000 1.167 147 T CB -0.361 68.494 68.868 -0.022 0.000 0.863 147 T HN 0.535 nan 8.240 nan 0.000 0.407 148 S N -0.607 115.074 115.700 -0.030 0.000 2.815 148 S HA 0.444 4.914 4.470 0.000 0.000 0.307 148 S C -1.345 173.232 174.600 -0.039 0.000 0.710 148 S CA -0.187 57.995 58.200 -0.030 0.000 0.706 148 S CB -0.447 62.739 63.200 -0.024 0.000 0.933 148 S HN 0.614 nan 8.310 nan 0.000 0.561 149 Q N 1.343 121.118 119.800 -0.043 0.000 2.316 149 Q HA 0.859 5.199 4.340 0.000 0.000 0.264 149 Q C -0.186 175.791 176.000 -0.039 0.000 0.987 149 Q CA -0.167 55.604 55.803 -0.052 0.000 0.852 149 Q CB 1.828 30.524 28.738 -0.070 0.000 1.287 149 Q HN 1.473 nan 8.270 nan 0.000 0.448 150 S N 0.919 116.597 115.700 -0.036 0.000 2.595 150 S HA 0.928 5.399 4.470 0.000 0.000 0.281 150 S C -0.946 173.641 174.600 -0.022 0.000 1.117 150 S CA 0.197 58.381 58.200 -0.027 0.000 0.873 150 S CB 0.941 64.126 63.200 -0.024 0.000 1.108 150 S HN 1.788 nan 8.310 nan 0.000 0.477 151 L N -0.309 120.904 121.223 -0.016 0.000 3.042 151 L HA 0.928 5.268 4.340 0.000 0.000 0.282 151 L C -0.998 175.867 176.870 -0.007 0.000 1.032 151 L CA -1.143 53.691 54.840 -0.010 0.000 1.001 151 L CB 0.760 42.816 42.059 -0.005 0.000 1.587 151 L HN 0.756 nan 8.230 nan 0.000 0.368 152 A N 0.562 123.380 122.820 -0.003 0.000 2.322 152 A HA 0.835 5.155 4.320 0.000 0.000 0.327 152 A C -0.233 177.352 177.584 0.001 0.000 1.394 152 A CA -0.299 51.736 52.037 -0.003 0.000 0.921 152 A CB -0.072 18.927 19.000 -0.001 0.000 1.153 152 A HN 0.650 nan 8.150 nan 0.000 0.523 153 S N 2.019 117.718 115.700 -0.001 0.000 2.713 153 S HA 0.864 5.335 4.470 0.000 0.000 0.277 153 S C -0.917 173.690 174.600 0.011 0.000 1.168 153 S CA -0.065 58.138 58.200 0.006 0.000 0.994 153 S CB 1.145 64.343 63.200 -0.004 0.000 1.054 153 S HN 1.005 nan 8.310 nan 0.000 0.555 154 P HA 0.721 nan 4.420 nan 0.000 0.475 154 P C -0.298 177.050 177.300 0.081 0.000 1.203 154 P CA 0.291 63.411 63.100 0.033 0.000 1.835 154 P CB -0.811 nan 31.700 nan 0.000 1.965 155 L N -1.533 119.739 121.223 0.083 0.000 0.585 155 L HA -0.020 4.321 4.340 0.000 0.000 0.356 155 L C -0.417 176.528 176.870 0.125 0.000 0.973 155 L CA 0.636 55.550 54.840 0.123 0.000 1.223 155 L CB -1.453 nan 42.059 nan 0.000 0.012 155 L HN 0.471 nan 8.230 nan 0.000 0.091 156 N N 0.264 119.001 118.700 0.062 0.000 2.675 156 N HA 0.604 5.344 4.740 0.000 0.000 0.254 156 N C 0.182 175.597 175.510 -0.159 0.000 1.224 156 N CA 0.529 53.571 53.050 -0.012 0.000 0.777 156 N CB 1.571 40.053 38.487 -0.007 0.000 1.256 156 N HN 1.865 nan 8.380 nan 0.000 0.531 157 V N 1.412 121.052 119.914 -0.457 0.000 3.299 157 V HA 0.050 4.171 4.120 0.000 0.000 0.369 157 V C 0.980 176.837 176.094 -0.394 0.000 1.245 157 V CA 0.152 62.069 62.300 -0.638 0.000 1.459 157 V CB -1.349 29.523 31.823 -1.586 0.000 1.203 157 V HN 0.397 nan 8.190 nan 0.000 0.451 158 T N 2.334 116.759 114.554 -0.215 0.000 2.155 158 T HA 0.178 4.528 4.350 0.000 0.000 0.227 158 T C 1.554 176.178 174.700 -0.126 0.000 1.026 158 T CA 2.061 64.084 62.100 -0.129 0.000 1.465 158 T CB -1.007 67.811 68.868 -0.083 0.000 1.016 158 T HN 2.278 nan 8.240 nan 0.000 0.405 159 T N 0.253 114.754 114.554 -0.089 0.000 13.163 159 T HA -0.142 4.209 4.350 0.000 0.000 0.413 159 T C 0.836 175.494 174.700 -0.071 0.000 1.487 159 T CA 1.695 63.757 62.100 -0.065 0.000 2.430 159 T CB -2.073 nan 68.868 nan 0.000 2.746 159 T HN 2.485 nan 8.240 nan 0.000 0.581 160 S N -0.766 114.855 115.700 -0.132 0.000 2.710 160 S HA 0.555 5.026 4.470 0.000 0.000 0.274 160 S C -1.264 173.210 174.600 -0.209 0.000 1.029 160 S CA -0.461 57.672 58.200 -0.111 0.000 0.864 160 S CB 0.436 63.624 63.200 -0.020 0.000 1.103 160 S HN 1.248 nan 8.310 nan 0.000 0.460 161 Y N 0.673 120.974 120.300 0.003 0.000 2.334 161 Y HA 0.780 5.330 4.550 0.000 0.000 0.328 161 Y C 0.901 176.801 175.900 -0.000 0.000 1.130 161 Y CA -0.316 57.784 58.100 0.001 0.000 1.163 161 Y CB 2.010 40.471 38.460 0.001 0.000 1.207 161 Y HN 0.794 nan 8.280 nan 0.000 0.471 162 S N 1.621 117.413 115.700 0.152 0.000 2.536 162 S HA 0.694 5.164 4.470 0.000 0.000 0.287 162 S C -1.575 173.066 174.600 0.068 0.000 1.101 162 S CA -0.759 57.490 58.200 0.081 0.000 0.950 162 S CB 1.446 64.674 63.200 0.047 0.000 1.056 162 S HN 0.544 nan 8.310 nan 0.000 0.481 163 V N 2.734 122.674 119.914 0.042 0.000 2.588 163 V HA 0.791 4.911 4.120 0.000 0.000 0.304 163 V C 0.592 176.697 176.094 0.018 0.000 1.042 163 V CA 0.549 62.866 62.300 0.027 0.000 0.877 163 V CB 0.727 32.559 31.823 0.015 0.000 0.996 163 V HN 1.484 nan 8.190 nan 0.000 0.425 164 G N 3.781 112.589 108.800 0.015 0.000 2.258 164 G HA2 0.050 4.010 3.960 0.000 0.000 0.274 164 G HA3 0.050 4.010 3.960 0.000 0.000 0.274 164 G C 1.559 176.466 174.900 0.011 0.000 1.021 164 G CA 1.118 46.224 45.100 0.010 0.000 0.798 164 G HN 2.747 nan 8.290 nan 0.000 0.507 165 G N -1.734 107.074 108.800 0.015 0.000 2.195 165 G HA2 -0.209 3.752 3.960 0.000 0.000 0.246 165 G HA3 -0.209 3.752 3.960 0.000 0.000 0.246 165 G C 0.310 175.218 174.900 0.014 0.000 0.984 165 G CA 0.865 45.972 45.100 0.013 0.000 0.633 165 G HN 1.133 nan 8.290 nan 0.000 0.525 166 K N 0.959 121.368 120.400 0.015 0.000 2.235 166 K HA 0.426 4.746 4.320 0.000 0.000 0.266 166 K C 0.154 176.768 176.600 0.023 0.000 0.980 166 K CA -0.834 55.462 56.287 0.016 0.000 0.849 166 K CB 2.179 34.686 32.500 0.012 0.000 1.098 166 K HN 0.320 nan 8.250 nan 0.000 0.445 167 K N 1.882 122.296 120.400 0.023 0.000 2.448 167 K HA 0.006 4.326 4.320 0.000 0.000 0.278 167 K C 0.694 177.314 176.600 0.034 0.000 1.009 167 K CA 0.117 56.424 56.287 0.032 0.000 0.995 167 K CB 0.456 32.972 32.500 0.026 0.000 0.917 167 K HN 0.500 nan 8.250 nan 0.000 0.481 168 V N 0.968 120.910 119.914 0.047 0.000 3.426 168 V HA 0.223 4.344 4.120 0.000 0.000 0.279 168 V C -0.358 175.764 176.094 0.047 0.000 1.544 168 V CA -0.307 62.015 62.300 0.036 0.000 1.017 168 V CB 0.763 32.599 31.823 0.023 0.000 0.821 168 V HN 0.328 nan 8.190 nan 0.000 0.432 169 V N 0.252 120.217 119.914 0.084 0.000 2.851 169 V HA 0.976 5.097 4.120 0.000 0.000 0.307 169 V C 0.350 176.512 176.094 0.113 0.000 1.129 169 V CA 0.270 62.635 62.300 0.107 0.000 0.932 169 V CB 0.939 32.858 31.823 0.160 0.000 1.024 169 V HN 0.457 nan 8.190 nan 0.000 0.426 170 G N 1.220 110.070 108.800 0.084 0.000 3.247 170 G HA2 0.811 4.771 3.960 0.000 0.000 0.226 170 G HA3 0.811 4.771 3.960 0.000 0.000 0.226 170 G C -0.355 174.580 174.900 0.058 0.000 1.220 170 G CA -0.258 44.876 45.100 0.057 0.000 0.875 170 G HN 1.179 nan 8.290 nan 0.000 0.606 171 A N -0.208 122.636 122.820 0.040 0.000 2.445 171 A HA 0.557 4.877 4.320 0.000 0.000 0.242 171 A C 0.793 178.406 177.584 0.049 0.000 1.075 171 A CA -0.112 51.949 52.037 0.040 0.000 0.777 171 A CB 0.008 19.025 19.000 0.029 0.000 1.013 171 A HN 1.027 nan 8.150 nan 0.000 0.493 172 R N 1.838 122.365 120.500 0.045 0.000 2.449 172 R HA 0.214 4.554 4.340 0.000 0.000 0.296 172 R C -0.661 175.675 176.300 0.060 0.000 1.047 172 R CA 0.059 56.182 56.100 0.038 0.000 1.018 172 R CB 0.137 30.449 30.300 0.020 0.000 0.962 172 R HN 0.478 nan 8.270 nan 0.000 0.428 173 Q N 2.503 122.349 119.800 0.078 0.000 2.283 173 Q HA 0.079 4.419 4.340 0.000 0.000 0.269 173 Q C -0.451 175.700 176.000 0.252 0.000 1.187 173 Q CA 0.603 56.514 55.803 0.181 0.000 0.922 173 Q CB 0.667 29.576 28.738 0.285 0.000 1.323 173 Q HN 0.741 nan 8.270 nan 0.000 0.432 174 T N 0.977 115.661 114.554 0.216 0.000 2.882 174 T HA 0.624 4.974 4.350 0.000 0.000 0.287 174 T C 0.666 175.532 174.700 0.277 0.000 1.014 174 T CA 0.755 62.983 62.100 0.214 0.000 1.049 174 T CB 0.761 69.698 68.868 0.115 0.000 1.001 174 T HN 0.815 nan 8.240 nan 0.000 0.525 175 G N 1.485 110.435 108.800 0.250 0.000 2.785 175 G HA2 -0.012 3.948 3.960 0.000 0.000 0.218 175 G HA3 -0.012 3.948 3.960 0.000 0.000 0.218 175 G C -0.781 174.294 174.900 0.292 0.000 1.251 175 G CA -0.054 45.145 45.100 0.165 0.000 1.129 175 G HN 0.986 nan 8.290 nan 0.000 0.573 176 W N -1.361 119.942 121.300 0.005 0.000 3.071 176 W HA 0.071 4.731 4.660 0.000 0.000 0.185 176 W C 0.437 176.959 176.519 0.005 0.000 0.627 176 W CA 1.185 58.533 57.345 0.005 0.000 0.460 176 W CB -1.308 28.156 29.460 0.006 0.000 2.843 176 W HN 1.235 nan 8.180 nan 0.000 0.415 177 T N -0.141 114.617 114.554 0.340 0.000 3.829 177 T HA 0.484 4.835 4.350 0.000 0.000 0.332 177 T C 0.474 175.278 174.700 0.174 0.000 0.845 177 T CA -0.193 62.019 62.100 0.185 0.000 1.010 177 T CB 0.984 69.919 68.868 0.112 0.000 1.051 177 T HN 1.052 nan 8.240 nan 0.000 0.465 178 A N 2.641 125.531 122.820 0.117 0.000 2.001 178 A HA 0.187 4.507 4.320 0.000 0.000 0.224 178 A C 1.456 179.081 177.584 0.067 0.000 1.203 178 A CA 1.923 54.002 52.037 0.070 0.000 0.667 178 A CB -1.052 17.972 19.000 0.040 0.000 0.823 178 A HN 2.458 nan 8.150 nan 0.000 0.473 179 A N -2.012 120.851 122.820 0.072 0.000 1.614 179 A HA 0.091 4.411 4.320 0.000 0.000 0.247 179 A C 0.285 177.894 177.584 0.042 0.000 1.191 179 A CA 0.483 52.558 52.037 0.063 0.000 0.602 179 A CB -2.442 16.608 19.000 0.083 0.000 1.425 179 A HN 1.370 nan 8.150 nan 0.000 0.217 180 T N 1.319 115.893 114.554 0.034 0.000 2.926 180 T HA 0.633 4.983 4.350 0.000 0.000 0.307 180 T C 1.036 175.751 174.700 0.025 0.000 1.059 180 T CA 0.551 62.667 62.100 0.026 0.000 1.122 180 T CB 1.554 70.435 68.868 0.022 0.000 0.972 180 T HN 2.381 nan 8.240 nan 0.000 0.545 181 G N 0.313 109.125 108.800 0.020 0.000 2.342 181 G HA2 0.510 4.470 3.960 0.000 0.000 0.297 181 G HA3 0.510 4.470 3.960 0.000 0.000 0.297 181 G C -0.759 174.150 174.900 0.016 0.000 1.313 181 G CA -0.353 44.759 45.100 0.020 0.000 0.830 181 G HN 0.998 nan 8.290 nan 0.000 0.506 182 T N -2.765 111.799 114.554 0.017 0.000 3.999 182 T HA 0.703 5.053 4.350 0.000 0.000 0.222 182 T C 0.688 175.399 174.700 0.018 0.000 0.996 182 T CA 0.940 63.049 62.100 0.015 0.000 1.598 182 T CB 0.346 69.222 68.868 0.013 0.000 0.762 182 T HN 1.704 nan 8.240 nan 0.000 0.632 183 A N 2.480 125.311 122.820 0.019 0.000 3.559 183 A HA 0.826 5.146 4.320 0.000 0.000 0.145 183 A C 0.710 178.308 177.584 0.023 0.000 1.506 183 A CA 0.325 52.376 52.037 0.024 0.000 1.065 183 A CB -0.389 18.625 19.000 0.023 0.000 1.485 183 A HN 0.723 nan 8.150 nan 0.000 0.698 184 N N -3.372 115.342 118.700 0.024 0.000 3.386 184 N HA 0.263 5.004 4.740 0.000 0.000 0.292 184 N C -2.082 173.443 175.510 0.025 0.000 1.315 184 N CA 0.242 53.307 53.050 0.026 0.000 0.787 184 N CB 0.447 38.955 38.487 0.036 0.000 1.682 184 N HN 0.714 nan 8.380 nan 0.000 0.371 185 K N -1.071 119.349 120.400 0.033 0.000 2.809 185 K HA 0.353 4.673 4.320 0.000 0.000 0.204 185 K C -0.356 176.269 176.600 0.040 0.000 1.547 185 K CA -0.321 55.983 56.287 0.029 0.000 0.718 185 K CB -0.084 32.415 32.500 -0.002 0.000 1.307 185 K HN 0.477 nan 8.250 nan 0.000 0.440 186 G N 0.823 109.663 108.800 0.066 0.000 2.606 186 G HA2 0.375 4.335 3.960 0.000 0.000 0.213 186 G HA3 0.375 4.335 3.960 0.000 0.000 0.213 186 G C 0.011 174.962 174.900 0.085 0.000 2.020 186 G CA 0.306 45.442 45.100 0.060 0.000 0.814 186 G HN 0.496 nan 8.290 nan 0.000 0.685 187 V N -1.179 118.787 119.914 0.087 0.000 2.465 187 V HA 0.779 4.899 4.120 0.000 0.000 0.279 187 V C -1.041 175.148 176.094 0.158 0.000 1.045 187 V CA -0.961 61.395 62.300 0.093 0.000 0.938 187 V CB 0.924 32.772 31.823 0.043 0.000 0.986 187 V HN 0.266 nan 8.190 nan 0.000 0.467 188 F N 3.969 123.919 119.950 0.001 0.000 2.603 188 F HA 0.677 5.204 4.527 0.000 0.000 0.317 188 F C 0.345 176.145 175.800 -0.000 0.000 1.066 188 F CA -0.325 57.676 58.000 0.000 0.000 0.941 188 F CB 2.486 41.486 39.000 -0.001 0.000 1.291 188 F HN 0.752 nan 8.300 nan 0.000 0.472 189 D N 1.967 122.196 120.400 -0.284 0.000 2.999 189 D HA 0.373 5.014 4.640 0.000 0.000 0.273 189 D C 0.044 176.294 176.300 -0.084 0.000 1.485 189 D CA 0.660 54.520 54.000 -0.234 0.000 1.101 189 D CB -0.770 39.790 40.800 -0.400 0.000 1.109 189 D HN 0.789 nan 8.370 nan 0.000 0.368 190 A N 0.572 123.338 122.820 -0.089 0.000 1.977 190 A HA -0.106 4.214 4.320 0.000 0.000 0.256 190 A C -0.632 176.903 177.584 -0.082 0.000 1.365 190 A CA 0.439 52.441 52.037 -0.058 0.000 0.721 190 A CB -1.886 17.108 19.000 -0.009 0.000 1.192 190 A HN 0.329 nan 8.150 nan 0.000 0.289 191 D N 0.591 120.921 120.400 -0.117 0.000 2.304 191 D HA 0.324 4.964 4.640 0.000 0.000 0.247 191 D C 0.754 177.030 176.300 -0.040 0.000 1.089 191 D CA -0.133 53.817 54.000 -0.084 0.000 0.910 191 D CB 0.872 41.606 40.800 -0.110 0.000 1.199 191 D HN 0.487 nan 8.370 nan 0.000 0.426 192 L N 2.816 124.049 121.223 0.016 0.000 2.865 192 L HA 0.090 4.431 4.340 0.000 0.000 0.233 192 L C 0.520 177.485 176.870 0.158 0.000 1.320 192 L CA 0.100 55.014 54.840 0.123 0.000 1.225 192 L CB -0.363 41.776 42.059 0.133 0.000 1.542 192 L HN 0.286 nan 8.230 nan 0.000 0.432 193 T N -0.971 113.648 114.554 0.109 0.000 3.366 193 T HA 0.051 4.401 4.350 0.000 0.000 0.249 193 T C 0.629 175.451 174.700 0.203 0.000 1.028 193 T CA -0.089 62.072 62.100 0.101 0.000 0.938 193 T CB -0.851 68.038 68.868 0.034 0.000 1.046 193 T HN 0.461 nan 8.240 nan 0.000 0.587 194 F N -0.645 119.293 119.950 -0.020 0.000 2.831 194 F HA 0.766 5.294 4.527 0.000 0.000 0.355 194 F C 0.562 176.355 175.800 -0.013 0.000 1.341 194 F CA -1.526 56.466 58.000 -0.013 0.000 1.201 194 F CB 0.253 39.248 39.000 -0.008 0.000 1.058 194 F HN 0.048 nan 8.300 nan 0.000 0.514 195 A N 0.979 123.774 122.820 -0.041 0.000 3.181 195 A HA 0.438 4.758 4.320 0.000 0.000 0.293 195 A C 1.013 178.554 177.584 -0.073 0.000 1.346 195 A CA -0.115 51.844 52.037 -0.130 0.000 1.018 195 A CB -0.752 18.191 19.000 -0.094 0.000 1.093 195 A HN 0.458 nan 8.150 nan 0.000 0.629 196 V N 0.291 120.179 119.914 -0.042 0.000 3.217 196 V HA -0.116 4.004 4.120 0.000 0.000 0.264 196 V C 1.610 177.694 176.094 -0.017 0.000 1.135 196 V CA 0.972 63.266 62.300 -0.009 0.000 1.142 196 V CB -1.992 29.855 31.823 0.040 0.000 0.754 196 V HN 1.221 nan 8.190 nan 0.000 0.484 197 S N 1.220 116.893 115.700 -0.044 0.000 2.991 197 S HA -0.413 4.057 4.470 0.000 0.000 0.630 197 S C 0.828 175.429 174.600 0.000 0.000 3.057 197 S CA 1.551 59.730 58.200 -0.034 0.000 3.520 197 S CB -1.280 61.901 63.200 -0.033 0.000 0.309 197 S HN 0.538 nan 8.310 nan 0.000 1.629 198 D N -0.761 119.645 120.400 0.011 0.000 2.461 198 D HA 0.171 4.812 4.640 0.000 0.000 0.266 198 D C 1.727 178.061 176.300 0.057 0.000 1.085 198 D CA 1.415 55.433 54.000 0.030 0.000 0.887 198 D CB 0.047 40.855 40.800 0.014 0.000 1.309 198 D HN 0.956 nan 8.370 nan 0.000 0.498 199 T N -1.304 113.282 114.554 0.053 0.000 3.366 199 T HA 0.047 4.398 4.350 0.000 0.000 0.249 199 T C 0.300 175.090 174.700 0.149 0.000 1.028 199 T CA -0.408 61.739 62.100 0.078 0.000 0.938 199 T CB -1.194 67.699 68.868 0.042 0.000 1.046 199 T HN 0.189 nan 8.240 nan 0.000 0.587 200 Y N 1.310 121.607 120.300 -0.006 0.000 2.994 200 Y HA -0.245 4.305 4.550 0.000 0.000 0.168 200 Y C -0.242 175.656 175.900 -0.004 0.000 1.648 200 Y CA 0.052 58.150 58.100 -0.003 0.000 0.924 200 Y CB -2.347 36.113 38.460 -0.001 0.000 1.415 200 Y HN 0.444 nan 8.280 nan 0.000 0.391 201 T N 5.465 119.889 114.554 -0.217 0.000 2.800 201 T HA -0.038 4.312 4.350 0.000 0.000 0.266 201 T C 1.240 175.654 174.700 -0.477 0.000 0.939 201 T CA 0.252 62.192 62.100 -0.267 0.000 1.199 201 T CB 0.857 69.639 68.868 -0.143 0.000 0.899 201 T HN 0.569 nan 8.240 nan 0.000 0.555 202 Q N 2.610 122.041 119.800 -0.616 0.000 2.234 202 Q HA -0.129 4.212 4.340 0.000 0.000 0.206 202 Q C 2.314 178.153 176.000 -0.268 0.000 0.980 202 Q CA 1.747 57.202 55.803 -0.579 0.000 0.869 202 Q CB -0.356 28.169 28.738 -0.356 0.000 0.912 202 Q HN 0.843 nan 8.270 nan 0.000 0.436 203 S N 0.274 115.860 115.700 -0.190 0.000 2.335 203 S HA -0.119 4.351 4.470 0.000 0.000 0.216 203 S C 1.750 176.292 174.600 -0.096 0.000 1.032 203 S CA 0.899 59.032 58.200 -0.111 0.000 1.000 203 S CB -0.555 62.595 63.200 -0.083 0.000 0.928 203 S HN 0.275 nan 8.310 nan 0.000 0.434 204 E N 1.178 121.319 120.200 -0.098 0.000 2.147 204 E HA -0.150 4.201 4.350 0.000 0.000 0.199 204 E C 1.950 178.517 176.600 -0.055 0.000 1.005 204 E CA 0.819 57.180 56.400 -0.065 0.000 0.810 204 E CB -0.392 29.272 29.700 -0.060 0.000 0.736 204 E HN 0.450 nan 8.360 nan 0.000 0.460 205 I N 1.068 121.585 120.570 -0.088 0.000 2.236 205 I HA -0.349 3.821 4.170 0.000 0.000 0.249 205 I C 2.276 178.377 176.117 -0.026 0.000 1.102 205 I CA 1.566 62.836 61.300 -0.051 0.000 1.365 205 I CB -0.474 37.480 38.000 -0.076 0.000 1.051 205 I HN 0.278 nan 8.210 nan 0.000 0.420 206 Q N 0.092 119.868 119.800 -0.039 0.000 2.079 206 Q HA -0.148 4.193 4.340 0.000 0.000 0.200 206 Q C 2.372 178.360 176.000 -0.019 0.000 0.974 206 Q CA 1.678 57.466 55.803 -0.024 0.000 0.840 206 Q CB -0.278 28.442 28.738 -0.030 0.000 0.898 206 Q HN 0.557 nan 8.270 nan 0.000 0.430 207 A N 1.324 124.130 122.820 -0.023 0.000 1.940 207 A HA -0.197 4.124 4.320 0.000 0.000 0.219 207 A C 2.035 179.611 177.584 -0.014 0.000 1.176 207 A CA 1.242 53.268 52.037 -0.019 0.000 0.631 207 A CB -0.537 18.453 19.000 -0.017 0.000 0.814 207 A HN 0.246 nan 8.150 nan 0.000 0.446 208 I N -0.161 120.405 120.570 -0.005 0.000 2.110 208 I HA -0.231 3.939 4.170 0.000 0.000 0.236 208 I C 3.037 179.155 176.117 0.001 0.000 1.068 208 I CA 1.514 62.816 61.300 0.002 0.000 1.333 208 I CB -1.832 36.178 38.000 0.016 0.000 1.054 208 I HN 0.355 nan 8.210 nan 0.000 0.402 209 A N 1.231 124.055 122.820 0.005 0.000 1.903 209 A HA -0.300 4.020 4.320 0.000 0.000 0.219 209 A C 2.179 179.765 177.584 0.003 0.000 1.191 209 A CA 2.519 54.561 52.037 0.008 0.000 0.638 209 A CB -1.448 17.559 19.000 0.011 0.000 0.823 209 A HN 0.574 nan 8.150 nan 0.000 0.451 210 N N 0.032 118.729 118.700 -0.004 0.000 2.094 210 N HA -0.087 4.654 4.740 0.000 0.000 0.191 210 N C 0.908 176.409 175.510 -0.016 0.000 1.023 210 N CA 0.504 53.548 53.050 -0.009 0.000 0.857 210 N CB -0.288 38.190 38.487 -0.015 0.000 1.013 210 N HN 0.570 nan 8.380 nan 0.000 0.426 211 A N 0.657 123.463 122.820 -0.023 0.000 2.407 211 A HA 0.495 4.816 4.320 0.000 0.000 0.248 211 A C 0.433 178.011 177.584 -0.010 0.000 1.082 211 A CA 0.259 52.274 52.037 -0.037 0.000 0.785 211 A CB -0.008 18.964 19.000 -0.047 0.000 1.020 211 A HN 0.656 nan 8.150 nan 0.000 0.489 212 L N 1.425 122.649 121.223 0.001 0.000 0.585 212 L HA 0.072 4.413 4.340 0.000 0.000 0.356 212 L C 1.054 177.946 176.870 0.036 0.000 1.005 212 L CA 0.554 55.412 54.840 0.031 0.000 1.223 212 L CB -2.134 nan 42.059 nan 0.000 0.025 212 L HN 2.824 nan 8.230 nan 0.000 0.092 213 I N -0.763 119.837 120.570 0.049 0.000 5.574 213 I HA -0.271 3.899 4.170 0.000 0.000 0.209 213 I C 0.465 176.615 176.117 0.054 0.000 1.800 213 I CA 3.165 64.493 61.300 0.047 0.000 1.734 213 I CB -1.959 36.061 38.000 0.033 0.000 3.304 213 I HN 3.092 nan 8.210 nan 0.000 0.243 214 T N -2.165 112.431 114.554 0.071 0.000 3.130 214 T HA 0.373 4.723 4.350 0.000 0.000 0.288 214 T C 0.801 175.616 174.700 0.192 0.000 0.936 214 T CA 0.486 62.641 62.100 0.092 0.000 0.897 214 T CB 0.154 69.051 68.868 0.049 0.000 1.178 214 T HN 0.729 nan 8.240 nan 0.000 0.543 215 E N 0.841 121.160 120.200 0.198 0.000 2.541 215 E HA 0.306 4.656 4.350 0.000 0.000 0.219 215 E C 1.745 178.436 176.600 0.151 0.000 0.922 215 E CA -0.180 56.398 56.400 0.297 0.000 1.095 215 E CB 0.269 30.149 29.700 0.301 0.000 1.112 215 E HN 0.392 nan 8.360 nan 0.000 0.516 216 R N -0.113 120.449 120.500 0.104 0.000 2.334 216 R HA 0.365 4.705 4.340 0.000 0.000 0.212 216 R C 1.901 178.237 176.300 0.060 0.000 0.897 216 R CA 0.132 56.274 56.100 0.071 0.000 1.056 216 R CB 0.297 30.632 30.300 0.058 0.000 1.046 216 R HN 0.002 nan 8.270 nan 0.000 0.513 217 R N -0.007 120.533 120.500 0.068 0.000 2.090 217 R HA 0.113 4.453 4.340 0.000 0.000 0.219 217 R C 1.871 178.195 176.300 0.039 0.000 1.100 217 R CA 0.408 56.539 56.100 0.053 0.000 0.991 217 R CB 0.066 30.401 30.300 0.058 0.000 0.893 217 R HN -0.105 nan 8.270 nan 0.000 0.443 218 R N 0.664 121.195 120.500 0.052 0.000 2.081 218 R HA -0.089 4.251 4.340 0.000 0.000 0.235 218 R C 2.325 178.603 176.300 -0.036 0.000 1.131 218 R CA 2.156 58.245 56.100 -0.018 0.000 0.960 218 R CB -1.138 29.117 30.300 -0.075 0.000 0.856 218 R HN 0.444 nan 8.270 nan 0.000 0.436 219 T N -1.004 113.553 114.554 0.005 0.000 2.652 219 T HA -0.146 4.205 4.350 0.000 0.000 0.267 219 T C 1.918 176.626 174.700 0.014 0.000 1.039 219 T CA 1.101 63.208 62.100 0.013 0.000 1.153 219 T CB -0.221 68.674 68.868 0.044 0.000 0.863 219 T HN 0.102 nan 8.240 nan 0.000 0.428 220 K N 1.970 122.384 120.400 0.024 0.000 2.020 220 K HA -0.009 4.311 4.320 0.000 0.000 0.212 220 K C 1.642 178.241 176.600 -0.002 0.000 1.050 220 K CA 1.167 57.466 56.287 0.020 0.000 0.929 220 K CB -0.924 31.591 32.500 0.025 0.000 0.714 220 K HN 0.554 nan 8.250 nan 0.000 0.443 224 D N 0.922 121.291 120.400 -0.052 0.000 2.234 224 D HA 0.080 4.721 4.640 0.000 0.000 0.205 224 D C 1.608 177.885 176.300 -0.038 0.000 0.962 224 D CA 1.194 55.168 54.000 -0.044 0.000 0.855 224 D CB 0.036 40.821 40.800 -0.024 0.000 0.951 224 D HN 0.263 nan 8.370 nan 0.000 0.500 225 A N 0.224 123.026 122.820 -0.029 0.000 2.119 225 A HA 0.020 4.341 4.320 0.000 0.000 0.216 225 A C 2.044 179.649 177.584 0.035 0.000 1.152 225 A CA 0.435 52.483 52.037 0.018 0.000 0.708 225 A CB -0.267 18.738 19.000 0.007 0.000 0.805 225 A HN 0.169 nan 8.150 nan 0.000 0.460 226 L N -0.314 120.874 121.223 -0.058 0.000 2.168 226 L HA -0.050 4.290 4.340 0.000 0.000 0.203 226 L C 2.829 179.624 176.870 -0.125 0.000 1.078 226 L CA 1.526 56.302 54.840 -0.106 0.000 0.780 226 L CB -0.520 41.416 42.059 -0.205 0.000 0.939 226 L HN 0.627 nan 8.230 nan 0.000 0.451 227 R N 0.169 120.570 120.500 -0.165 0.000 2.193 227 R HA 0.006 4.347 4.340 0.000 0.000 0.213 227 R C 1.855 178.103 176.300 -0.087 0.000 1.055 227 R CA 1.063 57.063 56.100 -0.166 0.000 0.995 227 R CB -0.247 29.944 30.300 -0.181 0.000 0.893 227 R HN 0.170 nan 8.270 nan 0.000 0.459 228 A N 0.897 123.681 122.820 -0.058 0.000 2.021 228 A HA -0.038 4.282 4.320 0.000 0.000 0.216 228 A C 1.262 178.787 177.584 -0.097 0.000 1.163 228 A CA 0.544 52.539 52.037 -0.069 0.000 0.676 228 A CB -0.509 18.451 19.000 -0.067 0.000 0.818 228 A HN 0.366 nan 8.150 nan 0.000 0.453 229 H N -0.513 118.511 119.070 -0.078 0.000 2.592 229 H HA 0.184 4.740 4.556 0.000 0.000 0.291 229 H C 1.809 177.096 175.328 -0.068 0.000 1.052 229 H CA 0.506 56.512 56.048 -0.070 0.000 1.175 229 H CB -0.272 29.446 29.762 -0.074 0.000 1.378 229 H HN 0.598 nan 8.280 nan 0.000 0.576 230 G N 0.971 109.774 108.800 0.004 0.000 2.343 230 G HA2 -0.392 3.568 3.960 0.000 0.000 0.264 230 G HA3 -0.392 3.568 3.960 0.000 0.000 0.264 230 G C 1.569 176.454 174.900 -0.026 0.000 0.989 230 G CA 0.804 45.896 45.100 -0.014 0.000 0.627 230 G HN 0.482 nan 8.290 nan 0.000 0.549 231 L N -0.938 120.270 121.223 -0.024 0.000 2.089 231 L HA -0.055 4.285 4.340 0.000 0.000 0.213 231 L C 1.201 178.004 176.870 -0.112 0.000 1.079 231 L CA 0.956 55.767 54.840 -0.048 0.000 0.758 231 L CB -0.415 41.606 42.059 -0.063 0.000 0.891 231 L HN 0.262 nan 8.230 nan 0.000 0.433 232 I N -0.756 119.677 120.570 -0.229 0.000 2.530 232 I HA 0.212 4.382 4.170 0.000 0.000 0.297 232 I C 0.361 176.313 176.117 -0.275 0.000 1.011 232 I CA -1.289 59.749 61.300 -0.437 0.000 1.107 232 I CB 1.229 38.632 38.000 -0.995 0.000 1.285 232 I HN -0.107 nan 8.210 nan 0.000 0.436 233 D N 0.000 120.304 120.400 -0.160 0.000 6.856 233 D HA 0.000 4.640 4.640 0.000 0.000 0.175 233 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 233 D CB 0.000 40.892 40.800 0.153 0.000 0.688 233 D HN 0.000 nan 8.370 nan 0.000 0.683