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 2odf_1_C DATA FIRST_RESID 7 DATA SEQUENCE FFTEAEGKAV GVENAAAKGD VLLVCEHASA TIPQKYGTLG LSADVLSSHA DATA SEQUENCE AWDPGALAVA RLLSEKFHAT LVYQRFSRLV YDCNRPPESP SAMPVKSEIY DATA SEQUENCE DIPGNFDLDE AERFARTSAL YVPFHDRVSE IIAERQAAGR KVVVVTIHSF DATA SEQUENCE TPVYHGRFRE VEIGILHDND SRLADAMLAG AEGASLTVRR NDPYGPEDGV DATA SEQUENCE THTLRLHALP DGLLNVMIEI RNDLIANEGE QAAIAGFLHE LMGKALSSI 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.450 175.800 -0.584 0.000 0.967 7 F CA 0.000 57.728 58.000 -0.453 0.000 1.383 7 F CB 0.000 38.623 39.000 -0.628 0.000 1.145 8 F N 1.870 121.901 119.950 0.136 0.000 2.492 8 F HA 0.526 5.053 4.527 -0.000 0.000 0.327 8 F C 0.732 176.546 175.800 0.024 0.000 1.079 8 F CA -0.739 57.285 58.000 0.039 0.000 0.967 8 F CB 1.183 40.222 39.000 0.064 0.000 1.169 8 F HN -0.011 nan 8.300 nan 0.000 0.472 9 T N -1.576 113.110 114.554 0.221 0.000 2.860 9 T HA 0.132 4.481 4.350 -0.001 0.000 0.299 9 T C 0.984 175.779 174.700 0.160 0.000 1.045 9 T CA -0.657 61.529 62.100 0.143 0.000 1.071 9 T CB 0.909 69.839 68.868 0.103 0.000 0.985 9 T HN 0.546 nan 8.240 nan 0.000 0.537 10 E N 1.228 121.491 120.200 0.105 0.000 2.118 10 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 10 E C 2.417 179.062 176.600 0.074 0.000 0.992 10 E CA 1.544 57.994 56.400 0.084 0.000 0.804 10 E CB -0.941 28.793 29.700 0.058 0.000 0.741 10 E HN 0.868 nan 8.360 nan 0.000 0.458 11 A N 1.104 123.969 122.820 0.074 0.000 2.015 11 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 11 A C 2.001 179.636 177.584 0.085 0.000 1.163 11 A CA 1.227 53.303 52.037 0.065 0.000 0.646 11 A CB -0.351 18.683 19.000 0.055 0.000 0.806 11 A HN 0.184 nan 8.150 nan 0.000 0.448 12 E N -1.124 119.161 120.200 0.141 0.000 2.204 12 E HA 0.245 4.595 4.350 -0.001 0.000 0.194 12 E C 1.279 177.983 176.600 0.173 0.000 0.989 12 E CA 0.450 56.988 56.400 0.230 0.000 0.824 12 E CB -0.120 29.820 29.700 0.399 0.000 0.756 12 E HN 0.729 nan 8.360 nan 0.000 0.477 13 G N 0.676 109.515 108.800 0.063 0.000 2.508 13 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.220 13 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.220 13 G C -0.766 174.022 174.900 -0.186 0.000 1.287 13 G CA -0.339 44.745 45.100 -0.028 0.000 0.916 13 G HN 0.113 nan 8.290 nan 0.000 0.574 14 K N 0.275 120.570 120.400 -0.175 0.000 2.095 14 K HA 0.679 4.999 4.320 -0.001 0.000 0.252 14 K C 1.494 177.979 176.600 -0.191 0.000 0.977 14 K CA -0.142 55.996 56.287 -0.249 0.000 0.900 14 K CB 1.596 34.020 32.500 -0.127 0.000 1.060 14 K HN 0.861 nan 8.250 nan 0.000 0.449 15 A N 1.546 124.249 122.820 -0.197 0.000 1.877 15 A HA -0.054 4.266 4.320 -0.001 0.000 0.216 15 A C 0.721 178.347 177.584 0.071 0.000 1.186 15 A CA 1.158 53.263 52.037 0.113 0.000 0.620 15 A CB -0.110 18.986 19.000 0.160 0.000 0.822 15 A HN 0.353 nan 8.150 nan 0.000 0.443 16 V N 0.098 119.995 119.914 -0.028 0.000 2.407 16 V HA 0.567 4.686 4.120 -0.001 0.000 0.278 16 V C 0.611 176.543 176.094 -0.269 0.000 1.037 16 V CA -0.282 61.968 62.300 -0.084 0.000 0.900 16 V CB 0.862 32.651 31.823 -0.056 0.000 0.983 16 V HN 0.419 nan 8.190 nan 0.000 0.459 17 G N 3.295 111.741 108.800 -0.591 0.000 2.371 17 G HA2 0.617 4.577 3.960 -0.001 0.000 0.326 17 G HA3 0.617 4.577 3.960 -0.001 0.000 0.326 17 G C -1.079 173.501 174.900 -0.533 0.000 1.127 17 G CA -0.430 44.148 45.100 -0.870 0.000 0.885 17 G HN 0.583 nan 8.290 nan 0.000 0.477 18 V N 2.111 121.921 119.914 -0.174 0.000 2.569 18 V HA 0.404 4.524 4.120 -0.001 0.000 0.301 18 V C -0.425 175.726 176.094 0.095 0.000 1.044 18 V CA -0.795 61.500 62.300 -0.009 0.000 0.874 18 V CB 1.714 33.506 31.823 -0.052 0.000 1.002 18 V HN 0.848 nan 8.190 nan 0.000 0.424 19 E N 2.993 123.288 120.200 0.158 0.000 2.207 19 E HA 0.479 4.829 4.350 -0.001 0.000 0.270 19 E C -0.162 176.479 176.600 0.068 0.000 0.927 19 E CA -0.785 55.685 56.400 0.117 0.000 0.799 19 E CB 1.165 30.945 29.700 0.133 0.000 1.172 19 E HN 0.642 nan 8.360 nan 0.000 0.404 20 N N 0.914 119.645 118.700 0.051 0.000 2.740 20 N HA -0.248 4.491 4.740 -0.001 0.000 0.248 20 N C 0.394 175.924 175.510 0.033 0.000 1.062 20 N CA 0.678 53.755 53.050 0.045 0.000 0.704 20 N CB -0.991 37.528 38.487 0.054 0.000 0.968 20 N HN 0.666 nan 8.380 nan 0.000 0.547 21 A N -0.121 122.712 122.820 0.021 0.000 1.917 21 A HA 0.074 4.394 4.320 -0.001 0.000 0.219 21 A C 1.771 179.357 177.584 0.002 0.000 1.182 21 A CA 1.884 53.923 52.037 0.004 0.000 0.633 21 A CB -0.419 18.577 19.000 -0.007 0.000 0.819 21 A HN 0.809 nan 8.150 nan 0.000 0.448 22 A N -0.607 122.218 122.820 0.007 0.000 2.929 22 A HA 0.636 4.956 4.320 -0.001 0.000 0.279 22 A C 0.764 178.358 177.584 0.015 0.000 1.418 22 A CA 0.346 52.386 52.037 0.006 0.000 1.035 22 A CB -1.241 17.761 19.000 0.003 0.000 1.047 22 A HN 0.910 nan 8.150 nan 0.000 0.609 23 A N 0.037 122.873 122.820 0.026 0.000 2.371 23 A HA 0.435 4.755 4.320 -0.001 0.000 0.257 23 A C 1.075 178.683 177.584 0.040 0.000 1.089 23 A CA -0.329 51.736 52.037 0.048 0.000 0.794 23 A CB 0.355 19.397 19.000 0.071 0.000 1.029 23 A HN 0.499 nan 8.150 nan 0.000 0.488 24 K N 1.835 122.262 120.400 0.045 0.000 2.366 24 K HA -0.014 4.306 4.320 -0.001 0.000 0.198 24 K C 1.188 177.824 176.600 0.059 0.000 1.044 24 K CA 0.628 56.936 56.287 0.034 0.000 0.973 24 K CB -0.060 32.444 32.500 0.006 0.000 0.767 24 K HN 0.829 nan 8.250 nan 0.000 0.475 25 G N 1.417 110.279 108.800 0.103 0.000 2.554 25 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.238 25 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.238 25 G C -0.002 174.933 174.900 0.059 0.000 1.259 25 G CA -0.402 44.771 45.100 0.121 0.000 0.843 25 G HN 0.054 nan 8.290 nan 0.000 0.582 26 D N -0.168 120.259 120.400 0.045 0.000 2.289 26 D HA -0.052 4.588 4.640 -0.001 0.000 0.207 26 D C 1.321 177.598 176.300 -0.039 0.000 0.966 26 D CA 0.380 54.382 54.000 0.002 0.000 0.868 26 D CB 0.182 40.982 40.800 0.000 0.000 0.943 26 D HN 0.102 nan 8.370 nan 0.000 0.514 27 V N 2.155 122.027 119.914 -0.070 0.000 2.508 27 V HA 0.060 4.180 4.120 -0.001 0.000 0.281 27 V C 0.010 176.051 176.094 -0.088 0.000 1.041 27 V CA -0.531 61.678 62.300 -0.151 0.000 1.016 27 V CB 1.330 32.933 31.823 -0.368 0.000 0.984 27 V HN -0.007 nan 8.190 nan 0.000 0.478 28 L N 7.640 128.812 121.223 -0.085 0.000 2.277 28 L HA 0.520 4.860 4.340 -0.001 0.000 0.284 28 L C -0.419 176.412 176.870 -0.064 0.000 1.028 28 L CA 0.202 55.002 54.840 -0.067 0.000 0.835 28 L CB 0.821 42.834 42.059 -0.076 0.000 1.215 28 L HN 0.495 nan 8.230 nan 0.000 0.425 29 L N 5.641 126.839 121.223 -0.041 0.000 2.326 29 L HA 0.599 4.939 4.340 -0.001 0.000 0.278 29 L C -0.526 176.343 176.870 -0.003 0.000 1.092 29 L CA -0.551 54.278 54.840 -0.019 0.000 0.810 29 L CB 1.483 43.546 42.059 0.006 0.000 1.153 29 L HN 0.331 nan 8.230 nan 0.000 0.439 30 V N 1.971 121.894 119.914 0.015 0.000 2.638 30 V HA 0.306 4.425 4.120 -0.001 0.000 0.306 30 V C -0.832 175.303 176.094 0.069 0.000 1.052 30 V CA -0.605 61.729 62.300 0.057 0.000 0.885 30 V CB 2.027 33.878 31.823 0.046 0.000 0.999 30 V HN 0.877 nan 8.190 nan 0.000 0.424 31 C N 4.056 123.445 119.300 0.148 0.000 2.801 31 C HA 0.480 4.940 4.460 -0.001 0.000 0.296 31 C C 1.215 176.255 174.990 0.084 0.000 1.054 31 C CA -0.412 58.626 59.018 0.033 0.000 1.442 31 C CB -0.136 27.633 27.740 0.048 0.000 1.860 31 C HN 1.062 nan 8.230 nan 0.000 0.459 32 E N 0.421 120.579 120.200 -0.070 0.000 2.152 32 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 32 E C 0.504 177.098 176.600 -0.011 0.000 0.983 32 E CA 1.214 57.503 56.400 -0.185 0.000 0.818 32 E CB 0.016 29.599 29.700 -0.196 0.000 0.758 32 E HN 0.849 nan 8.360 nan 0.000 0.467 33 H N -0.966 118.133 119.070 0.048 0.000 2.539 33 H HA 0.448 5.004 4.556 -0.001 0.000 0.293 33 H C 0.918 176.348 175.328 0.170 0.000 1.156 33 H CA -0.218 55.907 56.048 0.128 0.000 1.012 33 H CB 0.696 30.568 29.762 0.184 0.000 1.600 33 H HN 0.144 nan 8.280 nan 0.000 0.538 34 A N 0.495 123.472 122.820 0.262 0.000 2.014 34 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 34 A C 1.310 179.116 177.584 0.370 0.000 1.163 34 A CA 0.812 53.006 52.037 0.262 0.000 0.652 34 A CB 0.299 19.448 19.000 0.250 0.000 0.808 34 A HN 0.324 nan 8.150 nan 0.000 0.449 35 S N -2.517 113.366 115.700 0.304 0.000 2.538 35 S HA 0.583 5.052 4.470 -0.001 0.000 0.288 35 S C 0.333 174.972 174.600 0.065 0.000 1.108 35 S CA 0.018 58.302 58.200 0.140 0.000 0.971 35 S CB 1.767 64.970 63.200 0.005 0.000 1.041 35 S HN 0.770 nan 8.310 nan 0.000 0.483 36 A N 3.004 125.679 122.820 -0.241 0.000 2.251 36 A HA 0.277 4.597 4.320 -0.001 0.000 0.209 36 A C 0.871 178.366 177.584 -0.147 0.000 1.187 36 A CA 0.181 52.048 52.037 -0.284 0.000 0.823 36 A CB -0.664 17.857 19.000 -0.798 0.000 0.846 36 A HN 0.755 nan 8.150 nan 0.000 0.486 37 T N 2.381 116.865 114.554 -0.117 0.000 2.867 37 T HA 0.276 4.625 4.350 -0.001 0.000 0.297 37 T C 0.091 174.914 174.700 0.205 0.000 0.989 37 T CA 0.412 62.502 62.100 -0.017 0.000 1.159 37 T CB 0.349 69.138 68.868 -0.131 0.000 0.928 37 T HN 0.140 nan 8.240 nan 0.000 0.538 38 I N 5.605 126.286 120.570 0.186 0.000 2.331 38 I HA 0.305 4.474 4.170 -0.001 0.000 0.292 38 I C -2.059 174.249 176.117 0.318 0.000 0.998 38 I CA -3.488 57.953 61.300 0.234 0.000 1.267 38 I CB 0.551 38.623 38.000 0.120 0.000 1.386 38 I HN 0.329 nan 8.210 nan 0.000 0.476 39 P HA 0.026 nan 4.420 nan 0.000 0.266 39 P C 0.823 178.190 177.300 0.111 0.000 1.195 39 P CA -0.042 63.195 63.100 0.229 0.000 0.768 39 P CB 0.672 32.367 31.700 -0.009 0.000 0.838 40 Q N 3.464 123.301 119.800 0.062 0.000 2.133 40 Q HA -0.313 4.026 4.340 -0.001 0.000 0.208 40 Q C 1.882 177.812 176.000 -0.116 0.000 0.991 40 Q CA 1.995 57.794 55.803 -0.007 0.000 0.867 40 Q CB -0.204 28.533 28.738 -0.003 0.000 0.911 40 Q HN 0.365 nan 8.270 nan 0.000 0.417 41 K N -0.648 119.594 120.400 -0.262 0.000 2.173 41 K HA -0.224 4.096 4.320 -0.001 0.000 0.207 41 K C 1.030 177.256 176.600 -0.622 0.000 1.046 41 K CA 1.807 57.782 56.287 -0.519 0.000 0.929 41 K CB -0.153 31.835 32.500 -0.853 0.000 0.720 41 K HN 0.355 nan 8.250 nan 0.000 0.453 42 Y N -0.216 119.978 120.300 -0.176 0.000 2.462 42 Y HA 0.194 4.743 4.550 -0.001 0.000 0.261 42 Y C 1.620 177.464 175.900 -0.092 0.000 1.146 42 Y CA 0.278 58.295 58.100 -0.137 0.000 1.283 42 Y CB 0.353 38.731 38.460 -0.136 0.000 1.090 42 Y HN 0.352 nan 8.280 nan 0.000 0.526 43 G N 1.022 109.829 108.800 0.011 0.000 2.629 43 G HA2 -0.452 3.507 3.960 -0.001 0.000 0.313 43 G HA3 -0.452 3.507 3.960 -0.001 0.000 0.313 43 G C 1.225 176.135 174.900 0.017 0.000 1.217 43 G CA 1.454 46.553 45.100 -0.001 0.000 0.994 43 G HN 0.449 nan 8.290 nan 0.000 0.549 44 T N -1.138 113.414 114.554 -0.004 0.000 3.069 44 T HA 0.562 4.912 4.350 -0.001 0.000 0.252 44 T C 1.472 176.151 174.700 -0.034 0.000 1.053 44 T CA 0.875 62.963 62.100 -0.021 0.000 0.964 44 T CB 0.118 68.964 68.868 -0.037 0.000 1.005 44 T HN 1.600 nan 8.240 nan 0.000 0.532 45 L N 0.810 122.023 121.223 -0.017 0.000 3.976 45 L HA -0.251 4.089 4.340 -0.001 0.000 0.418 45 L C 1.441 178.247 176.870 -0.108 0.000 1.177 45 L CA 0.541 55.350 54.840 -0.051 0.000 0.968 45 L CB -2.119 39.896 42.059 -0.072 0.000 1.933 45 L HN 0.723 nan 8.230 nan 0.000 0.976 46 G N -0.732 108.015 108.800 -0.090 0.000 2.153 46 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.252 46 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.252 46 G C 0.106 174.943 174.900 -0.105 0.000 0.994 46 G CA 0.611 45.648 45.100 -0.105 0.000 0.698 46 G HN 0.368 nan 8.290 nan 0.000 0.521 47 L N 0.535 121.699 121.223 -0.099 0.000 2.334 47 L HA 0.594 4.934 4.340 -0.001 0.000 0.272 47 L C 1.039 177.848 176.870 -0.103 0.000 1.020 47 L CA -0.990 53.782 54.840 -0.114 0.000 0.812 47 L CB 1.667 43.651 42.059 -0.125 0.000 1.264 47 L HN 0.110 nan 8.230 nan 0.000 0.439 48 S N 0.615 116.238 115.700 -0.128 0.000 2.573 48 S HA 0.071 4.540 4.470 -0.001 0.000 0.277 48 S C 1.134 175.672 174.600 -0.104 0.000 1.346 48 S CA 0.042 58.176 58.200 -0.110 0.000 1.034 48 S CB 1.409 64.526 63.200 -0.138 0.000 0.879 48 S HN 0.758 nan 8.310 nan 0.000 0.528 49 A N 1.574 124.350 122.820 -0.073 0.000 1.972 49 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 49 A C 1.844 179.391 177.584 -0.061 0.000 1.169 49 A CA 1.856 53.857 52.037 -0.059 0.000 0.635 49 A CB -0.701 18.276 19.000 -0.040 0.000 0.810 49 A HN 0.868 nan 8.150 nan 0.000 0.446 50 D N -0.011 120.347 120.400 -0.069 0.000 2.106 50 D HA -0.146 4.494 4.640 -0.001 0.000 0.191 50 D C 1.817 178.054 176.300 -0.106 0.000 0.997 50 D CA 1.933 55.893 54.000 -0.066 0.000 0.834 50 D CB -0.269 40.488 40.800 -0.071 0.000 0.956 50 D HN 0.172 nan 8.370 nan 0.000 0.448 51 V N 0.521 120.304 119.914 -0.218 0.000 2.427 51 V HA -0.168 3.952 4.120 -0.001 0.000 0.248 51 V C 2.687 178.698 176.094 -0.139 0.000 1.051 51 V CA 1.078 63.200 62.300 -0.297 0.000 1.048 51 V CB -0.489 31.008 31.823 -0.543 0.000 0.666 51 V HN 0.281 nan 8.190 nan 0.000 0.456 52 L N 0.963 122.121 121.223 -0.109 0.000 2.265 52 L HA -0.117 4.223 4.340 -0.001 0.000 0.215 52 L C 2.319 179.161 176.870 -0.046 0.000 1.117 52 L CA 1.648 56.445 54.840 -0.071 0.000 0.782 52 L CB -0.458 41.558 42.059 -0.073 0.000 0.914 52 L HN 0.555 nan 8.230 nan 0.000 0.441 53 S N -2.323 113.370 115.700 -0.011 0.000 2.556 53 S HA 0.075 4.544 4.470 -0.001 0.000 0.216 53 S C 0.955 175.693 174.600 0.231 0.000 0.970 53 S CA -0.116 58.118 58.200 0.056 0.000 0.912 53 S CB -0.075 63.152 63.200 0.046 0.000 0.790 53 S HN 0.378 nan 8.310 nan 0.000 0.504 54 S N 1.614 117.414 115.700 0.166 0.000 2.686 54 S HA 0.282 4.752 4.470 -0.001 0.000 0.270 54 S C 0.999 175.749 174.600 0.251 0.000 1.194 54 S CA 0.042 58.354 58.200 0.187 0.000 0.990 54 S CB 0.018 63.249 63.200 0.052 0.000 1.029 54 S HN 0.655 nan 8.310 nan 0.000 0.560 55 H N -1.092 118.077 119.070 0.165 0.000 2.561 55 H HA 0.264 4.819 4.556 -0.001 0.000 0.278 55 H C 1.685 177.094 175.328 0.134 0.000 1.014 55 H CA 0.884 56.989 56.048 0.095 0.000 1.211 55 H CB -0.535 29.249 29.762 0.037 0.000 1.365 55 H HN 0.636 nan 8.280 nan 0.000 0.594 56 A N 1.056 123.716 122.820 -0.267 0.000 1.972 56 A HA 0.006 4.326 4.320 -0.001 0.000 0.219 56 A C 2.514 180.107 177.584 0.015 0.000 1.169 56 A CA 1.507 53.469 52.037 -0.124 0.000 0.635 56 A CB -0.899 18.048 19.000 -0.089 0.000 0.810 56 A HN 0.675 nan 8.150 nan 0.000 0.446 57 A N -2.030 120.869 122.820 0.131 0.000 2.115 57 A HA 0.452 4.771 4.320 -0.001 0.000 0.211 57 A C 0.633 178.394 177.584 0.295 0.000 1.169 57 A CA 0.911 53.038 52.037 0.151 0.000 0.787 57 A CB -0.014 19.040 19.000 0.089 0.000 0.858 57 A HN 1.148 nan 8.150 nan 0.000 0.474 58 W N -2.033 119.275 121.300 0.012 0.000 2.926 58 W HA 0.511 5.171 4.660 -0.001 0.000 0.361 58 W C -2.701 173.887 176.519 0.115 0.000 1.195 58 W CA -1.627 55.753 57.345 0.059 0.000 1.177 58 W CB -0.369 29.128 29.460 0.060 0.000 1.453 58 W HN -0.095 nan 8.180 nan 0.000 0.571 59 D N 2.921 123.304 120.400 -0.027 0.000 2.456 59 D HA 0.367 5.007 4.640 -0.001 0.000 0.219 59 D C -2.298 173.531 176.300 -0.784 0.000 1.126 59 D CA -1.381 52.477 54.000 -0.235 0.000 0.890 59 D CB 0.906 41.730 40.800 0.039 0.000 1.025 59 D HN -0.226 nan 8.370 nan 0.000 0.511 60 P HA 0.091 nan 4.420 nan 0.000 0.261 60 P C 1.150 178.053 177.300 -0.662 0.000 1.183 60 P CA 0.494 62.731 63.100 -1.439 0.000 0.761 60 P CB 0.785 32.032 31.700 -0.754 0.000 0.785 61 G N 2.926 111.435 108.800 -0.485 0.000 2.253 61 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.251 61 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.251 61 G C 1.211 176.034 174.900 -0.128 0.000 0.998 61 G CA 0.525 45.506 45.100 -0.198 0.000 0.621 61 G HN 0.661 nan 8.290 nan 0.000 0.524 62 A N -0.050 122.681 122.820 -0.150 0.000 1.877 62 A HA 0.296 4.616 4.320 -0.001 0.000 0.216 62 A C 2.378 179.936 177.584 -0.043 0.000 1.186 62 A CA 2.375 54.370 52.037 -0.071 0.000 0.620 62 A CB -0.365 18.601 19.000 -0.056 0.000 0.822 62 A HN 1.278 nan 8.150 nan 0.000 0.443 63 L N -0.193 121.017 121.223 -0.023 0.000 2.017 63 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 63 L C 2.712 179.540 176.870 -0.069 0.000 1.073 63 L CA 2.123 56.928 54.840 -0.058 0.000 0.745 63 L CB -1.037 40.990 42.059 -0.053 0.000 0.894 63 L HN 0.376 nan 8.230 nan 0.000 0.432 64 A N -0.921 121.882 122.820 -0.028 0.000 1.884 64 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 64 A C 2.293 179.860 177.584 -0.028 0.000 1.197 64 A CA 2.633 54.655 52.037 -0.024 0.000 0.637 64 A CB -1.311 17.688 19.000 -0.003 0.000 0.827 64 A HN 0.320 nan 8.150 nan 0.000 0.450 65 V N -0.352 119.549 119.914 -0.021 0.000 2.358 65 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 65 V C 3.057 179.155 176.094 0.007 0.000 1.047 65 V CA 1.887 64.186 62.300 -0.001 0.000 1.035 65 V CB -1.272 30.558 31.823 0.011 0.000 0.658 65 V HN 0.659 nan 8.190 nan 0.000 0.452 66 A N -0.067 122.749 122.820 -0.007 0.000 1.908 66 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 66 A C 2.382 179.960 177.584 -0.009 0.000 1.181 66 A CA 2.027 54.064 52.037 -0.001 0.000 0.627 66 A CB -0.517 18.469 19.000 -0.024 0.000 0.818 66 A HN 0.507 nan 8.150 nan 0.000 0.445 67 R N -0.688 119.785 120.500 -0.045 0.000 2.081 67 R HA -0.032 4.307 4.340 -0.001 0.000 0.235 67 R C 2.098 178.379 176.300 -0.032 0.000 1.131 67 R CA 1.448 57.517 56.100 -0.051 0.000 0.960 67 R CB -0.484 29.769 30.300 -0.079 0.000 0.856 67 R HN 0.536 nan 8.270 nan 0.000 0.436 68 L N 0.542 121.748 121.223 -0.029 0.000 2.046 68 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 68 L C 2.361 179.206 176.870 -0.042 0.000 1.077 68 L CA 1.218 56.035 54.840 -0.040 0.000 0.747 68 L CB -0.463 41.577 42.059 -0.032 0.000 0.896 68 L HN 0.222 nan 8.230 nan 0.000 0.432 69 L N -1.023 120.212 121.223 0.020 0.000 2.131 69 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 69 L C 2.841 179.786 176.870 0.126 0.000 1.092 69 L CA 0.959 55.865 54.840 0.111 0.000 0.759 69 L CB -0.503 41.682 42.059 0.210 0.000 0.903 69 L HN 0.252 nan 8.230 nan 0.000 0.435 70 S N 0.132 115.867 115.700 0.058 0.000 2.359 70 S HA -0.270 4.200 4.470 -0.001 0.000 0.224 70 S C 1.925 176.514 174.600 -0.018 0.000 1.035 70 S CA 1.967 60.194 58.200 0.045 0.000 1.018 70 S CB -0.040 63.175 63.200 0.025 0.000 0.876 70 S HN 0.537 nan 8.310 nan 0.000 0.448 71 E N 0.769 120.921 120.200 -0.079 0.000 2.051 71 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 71 E C 2.031 178.382 176.600 -0.415 0.000 0.991 71 E CA 1.509 57.807 56.400 -0.169 0.000 0.799 71 E CB -0.212 29.413 29.700 -0.126 0.000 0.748 71 E HN 0.504 nan 8.360 nan 0.000 0.449 72 K N -0.904 119.258 120.400 -0.397 0.000 2.097 72 K HA -0.067 4.253 4.320 -0.001 0.000 0.205 72 K C 1.458 177.633 176.600 -0.708 0.000 1.050 72 K CA 1.159 57.033 56.287 -0.688 0.000 0.938 72 K CB -0.124 31.868 32.500 -0.846 0.000 0.718 72 K HN 0.175 nan 8.250 nan 0.000 0.442 73 F N 0.451 120.251 119.950 -0.251 0.000 2.765 73 F HA 0.098 4.625 4.527 -0.001 0.000 0.302 73 F C -0.292 175.487 175.800 -0.035 0.000 1.111 73 F CA -0.116 57.855 58.000 -0.050 0.000 1.359 73 F CB -0.478 38.550 39.000 0.047 0.000 1.097 73 F HN 0.107 nan 8.300 nan 0.000 0.577 74 H N -0.391 118.762 119.070 0.138 0.000 2.496 74 H HA -0.058 4.498 4.556 -0.001 0.000 0.323 74 H C 0.073 175.461 175.328 0.100 0.000 1.054 74 H CA 0.167 56.268 56.048 0.087 0.000 1.095 74 H CB -1.237 28.560 29.762 0.059 0.000 1.595 74 H HN 0.256 nan 8.280 nan 0.000 0.388 75 A N 1.108 124.019 122.820 0.152 0.000 2.355 75 A HA 0.595 4.914 4.320 -0.001 0.000 0.317 75 A C 0.444 178.068 177.584 0.066 0.000 1.094 75 A CA -0.601 51.499 52.037 0.105 0.000 0.764 75 A CB 1.121 20.177 19.000 0.093 0.000 1.230 75 A HN 0.289 nan 8.150 nan 0.000 0.448 76 T N 1.986 116.564 114.554 0.040 0.000 2.928 76 T HA 0.307 4.656 4.350 -0.001 0.000 0.305 76 T C -0.231 174.483 174.700 0.023 0.000 1.035 76 T CA 0.728 62.843 62.100 0.025 0.000 1.145 76 T CB 0.009 68.876 68.868 -0.002 0.000 0.963 76 T HN 0.610 nan 8.240 nan 0.000 0.545 77 L N 5.566 126.819 121.223 0.049 0.000 2.325 77 L HA 0.604 4.943 4.340 -0.001 0.000 0.281 77 L C -0.964 175.983 176.870 0.128 0.000 1.004 77 L CA -0.547 54.342 54.840 0.082 0.000 0.823 77 L CB 1.415 43.530 42.059 0.094 0.000 1.236 77 L HN 0.418 nan 8.230 nan 0.000 0.415 78 V N 6.512 126.472 119.914 0.077 0.000 2.398 78 V HA 0.541 4.661 4.120 -0.001 0.000 0.286 78 V C -0.788 175.442 176.094 0.226 0.000 1.026 78 V CA -0.491 61.825 62.300 0.028 0.000 0.868 78 V CB 0.954 32.649 31.823 -0.213 0.000 0.982 78 V HN 0.745 nan 8.190 nan 0.000 0.443 79 Y N 2.090 122.480 120.300 0.150 0.000 2.562 79 Y HA 0.799 5.348 4.550 -0.001 0.000 0.345 79 Y C -0.629 175.437 175.900 0.277 0.000 1.045 79 Y CA -1.777 56.465 58.100 0.237 0.000 1.028 79 Y CB 1.608 40.128 38.460 0.100 0.000 1.297 79 Y HN 0.508 nan 8.280 nan 0.000 0.463 80 Q N 2.228 122.164 119.800 0.226 0.000 2.267 80 Q HA 0.416 4.755 4.340 -0.001 0.000 0.255 80 Q C -0.074 175.963 176.000 0.063 0.000 0.923 80 Q CA -0.102 55.706 55.803 0.009 0.000 0.925 80 Q CB 1.226 29.794 28.738 -0.285 0.000 1.195 80 Q HN 0.865 nan 8.270 nan 0.000 0.417 81 R N 2.788 123.257 120.500 -0.051 0.000 2.317 81 R HA 0.226 4.566 4.340 -0.001 0.000 0.208 81 R C -0.472 175.424 176.300 -0.674 0.000 0.914 81 R CA 0.148 56.072 56.100 -0.293 0.000 1.060 81 R CB 0.399 30.424 30.300 -0.459 0.000 1.015 81 R HN 0.404 nan 8.270 nan 0.000 0.498 82 F N -0.951 119.064 119.950 0.109 0.000 2.588 82 F HA 0.269 4.795 4.527 -0.000 0.000 0.314 82 F C 0.520 176.394 175.800 0.123 0.000 1.069 82 F CA -1.195 56.891 58.000 0.143 0.000 0.931 82 F CB 1.569 40.724 39.000 0.258 0.000 1.260 82 F HN -0.288 nan 8.300 nan 0.000 0.465 83 S N 1.211 117.073 115.700 0.270 0.000 2.549 83 S HA 0.083 4.553 4.470 -0.001 0.000 0.286 83 S C 1.504 176.192 174.600 0.148 0.000 1.314 83 S CA -0.497 57.801 58.200 0.164 0.000 1.062 83 S CB 0.420 63.680 63.200 0.100 0.000 0.865 83 S HN 0.746 nan 8.310 nan 0.000 0.498 84 R N 4.056 124.622 120.500 0.110 0.000 2.261 84 R HA -0.106 4.234 4.340 -0.001 0.000 0.236 84 R C 1.587 177.877 176.300 -0.016 0.000 1.141 84 R CA 1.575 57.701 56.100 0.042 0.000 1.001 84 R CB -0.633 29.564 30.300 -0.172 0.000 0.866 84 R HN 0.667 nan 8.270 nan 0.000 0.468 85 L N 0.679 121.892 121.223 -0.016 0.000 2.141 85 L HA -0.099 4.241 4.340 -0.001 0.000 0.209 85 L C 2.289 179.104 176.870 -0.092 0.000 1.094 85 L CA 0.692 55.499 54.840 -0.056 0.000 0.763 85 L CB -0.181 41.847 42.059 -0.051 0.000 0.908 85 L HN 0.053 nan 8.230 nan 0.000 0.437 86 V N -1.984 117.887 119.914 -0.072 0.000 2.331 86 V HA -0.145 3.975 4.120 -0.001 0.000 0.242 86 V C 0.189 176.274 176.094 -0.015 0.000 1.034 86 V CA 0.999 63.209 62.300 -0.150 0.000 1.027 86 V CB -0.290 31.421 31.823 -0.187 0.000 0.667 86 V HN 0.276 nan 8.190 nan 0.000 0.457 87 Y N 0.246 120.538 120.300 -0.015 0.000 2.362 87 Y HA 0.449 4.998 4.550 -0.001 0.000 0.326 87 Y C -1.047 174.882 175.900 0.049 0.000 1.083 87 Y CA -1.838 56.267 58.100 0.009 0.000 1.073 87 Y CB 1.427 39.910 38.460 0.037 0.000 1.211 87 Y HN 0.096 nan 8.280 nan 0.000 0.433 88 D N 4.646 124.999 120.400 -0.078 0.000 2.402 88 D HA 0.118 4.758 4.640 -0.001 0.000 0.235 88 D C 0.493 177.055 176.300 0.436 0.000 1.226 88 D CA 0.150 54.236 54.000 0.143 0.000 0.918 88 D CB 0.595 41.395 40.800 0.000 0.000 1.043 88 D HN 0.751 nan 8.370 nan 0.000 0.506 89 C N 3.238 122.847 119.300 0.514 0.000 2.430 89 C HA -0.054 4.406 4.460 -0.001 0.000 0.288 89 C C 1.751 177.188 174.990 0.745 0.000 1.448 89 C CA 0.137 59.505 59.018 0.583 0.000 1.784 89 C CB -1.316 26.371 27.740 -0.088 0.000 1.776 89 C HN 0.583 nan 8.230 nan 0.000 0.547 90 N N 1.125 120.148 118.700 0.539 0.000 2.327 90 N HA 0.070 4.810 4.740 -0.001 0.000 0.231 90 N C -0.227 175.513 175.510 0.383 0.000 1.130 90 N CA 0.269 53.628 53.050 0.515 0.000 0.845 90 N CB -0.097 38.572 38.487 0.304 0.000 1.073 90 N HN 0.373 nan 8.380 nan 0.000 0.496 91 R N 0.349 121.018 120.500 0.283 0.000 2.673 91 R HA 0.477 4.816 4.340 -0.001 0.000 0.281 91 R C -2.805 173.274 176.300 -0.369 0.000 0.991 91 R CA -1.761 54.240 56.100 -0.166 0.000 0.896 91 R CB 1.492 31.695 30.300 -0.161 0.000 1.201 91 R HN 0.063 nan 8.270 nan 0.000 0.457 92 P HA 0.256 nan 4.420 nan 0.000 0.276 92 P C -2.084 175.041 177.300 -0.292 0.000 1.252 92 P CA -1.479 61.366 63.100 -0.426 0.000 0.802 92 P CB 0.702 32.225 31.700 -0.294 0.000 1.035 93 P HA -0.148 nan 4.420 nan 0.000 0.221 93 P C 1.252 178.501 177.300 -0.085 0.000 1.145 93 P CA 1.471 64.510 63.100 -0.101 0.000 0.795 93 P CB -0.177 31.519 31.700 -0.007 0.000 0.775 94 E N -0.656 119.499 120.200 -0.075 0.000 2.481 94 E HA -0.002 4.347 4.350 -0.001 0.000 0.195 94 E C 0.439 176.993 176.600 -0.077 0.000 1.047 94 E CA 0.230 56.599 56.400 -0.053 0.000 0.867 94 E CB -0.438 29.246 29.700 -0.027 0.000 0.858 94 E HN 0.038 nan 8.360 nan 0.000 0.513 95 S N 1.978 117.605 115.700 -0.122 0.000 2.523 95 S HA 0.212 4.681 4.470 -0.001 0.000 0.275 95 S C -1.740 172.785 174.600 -0.126 0.000 1.281 95 S CA -1.440 56.686 58.200 -0.123 0.000 1.050 95 S CB 1.332 64.436 63.200 -0.159 0.000 0.937 95 S HN -0.172 nan 8.310 nan 0.000 0.492 96 P HA -0.059 nan 4.420 nan 0.000 0.217 96 P C 1.101 178.337 177.300 -0.107 0.000 1.148 96 P CA 1.012 64.064 63.100 -0.080 0.000 0.828 96 P CB 0.089 31.759 31.700 -0.050 0.000 0.783 97 S N -1.004 114.623 115.700 -0.121 0.000 2.515 97 S HA 0.011 4.480 4.470 -0.001 0.000 0.231 97 S C 1.924 176.392 174.600 -0.220 0.000 0.987 97 S CA 0.805 58.925 58.200 -0.133 0.000 0.936 97 S CB -0.706 62.430 63.200 -0.107 0.000 0.766 97 S HN 0.158 nan 8.310 nan 0.000 0.528 98 A N 1.328 123.955 122.820 -0.322 0.000 1.877 98 A HA 0.088 4.408 4.320 -0.001 0.000 0.216 98 A C 1.172 178.343 177.584 -0.687 0.000 1.186 98 A CA 1.101 52.752 52.037 -0.643 0.000 0.620 98 A CB -0.232 18.326 19.000 -0.736 0.000 0.822 98 A HN 0.503 nan 8.150 nan 0.000 0.443 99 M N 0.916 120.275 119.600 -0.401 0.000 1.986 99 M HA 0.265 4.745 4.480 -0.001 0.000 0.247 99 M C -2.865 173.352 176.300 -0.138 0.000 0.851 99 M CA -1.657 53.488 55.300 -0.259 0.000 0.785 99 M CB 2.274 34.764 32.600 -0.183 0.000 1.554 99 M HN 0.056 nan 8.290 nan 0.000 0.361 100 P HA 0.111 nan 4.420 nan 0.000 0.280 100 P C 0.803 178.104 177.300 0.002 0.000 1.244 100 P CA -0.311 62.753 63.100 -0.059 0.000 0.784 100 P CB 1.429 33.092 31.700 -0.062 0.000 0.913 101 V N 0.400 120.351 119.914 0.061 0.000 3.041 101 V HA 0.140 4.260 4.120 -0.001 0.000 0.260 101 V C 0.746 176.958 176.094 0.196 0.000 1.105 101 V CA 1.127 63.539 62.300 0.186 0.000 1.125 101 V CB -1.014 30.957 31.823 0.247 0.000 0.730 101 V HN 0.481 nan 8.190 nan 0.000 0.479 102 K N 1.030 121.493 120.400 0.104 0.000 2.525 102 K HA 0.525 4.845 4.320 -0.001 0.000 0.254 102 K C -0.949 175.686 176.600 0.058 0.000 0.934 102 K CA 0.053 56.398 56.287 0.096 0.000 0.802 102 K CB 2.275 34.828 32.500 0.089 0.000 1.295 102 K HN 0.416 nan 8.250 nan 0.000 0.433 103 S N 2.495 118.236 115.700 0.068 0.000 2.449 103 S HA 0.263 4.732 4.470 -0.001 0.000 0.310 103 S C 0.513 175.150 174.600 0.062 0.000 1.096 103 S CA -0.331 57.902 58.200 0.056 0.000 1.095 103 S CB 1.581 64.811 63.200 0.049 0.000 1.007 103 S HN 0.880 nan 8.310 nan 0.000 0.474 104 E N 1.515 121.760 120.200 0.075 0.000 3.824 104 E HA -0.341 4.008 4.350 -0.001 0.000 0.348 104 E C 1.063 177.654 176.600 -0.014 0.000 1.411 104 E CA 2.894 59.340 56.400 0.077 0.000 1.798 104 E CB -1.120 28.664 29.700 0.140 0.000 1.612 104 E HN 0.883 nan 8.360 nan 0.000 0.300 105 I N -1.505 118.977 120.570 -0.146 0.000 3.265 105 I HA 0.025 4.194 4.170 -0.001 0.000 0.282 105 I C 0.331 176.236 176.117 -0.354 0.000 1.207 105 I CA 0.173 61.270 61.300 -0.337 0.000 1.449 105 I CB 0.213 37.808 38.000 -0.674 0.000 1.121 105 I HN 0.053 nan 8.210 nan 0.000 0.442 106 Y N 1.775 122.085 120.300 0.017 0.000 2.331 106 Y HA 0.344 4.893 4.550 -0.001 0.000 0.338 106 Y C -0.020 175.895 175.900 0.025 0.000 0.992 106 Y CA -1.616 56.490 58.100 0.011 0.000 1.121 106 Y CB 0.352 38.802 38.460 -0.017 0.000 1.184 106 Y HN -0.089 nan 8.280 nan 0.000 0.469 107 D N 3.031 123.561 120.400 0.216 0.000 2.414 107 D HA 0.160 4.799 4.640 -0.001 0.000 0.242 107 D C -0.270 176.070 176.300 0.068 0.000 1.129 107 D CA 0.357 54.477 54.000 0.200 0.000 0.885 107 D CB 0.772 41.748 40.800 0.294 0.000 1.198 107 D HN 0.245 nan 8.370 nan 0.000 0.437 108 I N 3.922 124.475 120.570 -0.028 0.000 2.503 108 I HA 0.137 4.306 4.170 -0.001 0.000 0.277 108 I C -1.760 173.961 176.117 -0.661 0.000 1.078 108 I CA -2.130 59.043 61.300 -0.213 0.000 1.184 108 I CB 0.881 38.815 38.000 -0.110 0.000 1.353 108 I HN 0.061 nan 8.210 nan 0.000 0.490 109 P HA -0.131 nan 4.420 nan 0.000 0.216 109 P C 1.717 178.550 177.300 -0.777 0.000 1.150 109 P CA 1.268 63.532 63.100 -1.395 0.000 0.843 109 P CB 0.389 31.741 31.700 -0.580 0.000 0.787 110 G N -1.002 107.565 108.800 -0.388 0.000 2.535 110 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.218 110 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.218 110 G C 1.297 176.126 174.900 -0.118 0.000 1.122 110 G CA 0.541 45.536 45.100 -0.176 0.000 0.769 110 G HN 0.256 nan 8.290 nan 0.000 0.549 111 N N -0.362 118.236 118.700 -0.170 0.000 2.236 111 N HA 0.164 4.904 4.740 -0.001 0.000 0.196 111 N C -0.388 175.193 175.510 0.118 0.000 1.114 111 N CA -0.479 52.549 53.050 -0.037 0.000 0.859 111 N CB 0.200 38.659 38.487 -0.046 0.000 0.982 111 N HN 0.052 nan 8.380 nan 0.000 0.493 112 F N 1.771 121.723 119.950 0.002 0.000 2.538 112 F HA 0.092 4.619 4.527 -0.000 0.000 0.371 112 F C 1.276 177.080 175.800 0.007 0.000 1.087 112 F CA -0.799 57.202 58.000 0.003 0.000 1.250 112 F CB -0.134 38.869 39.000 0.005 0.000 1.110 112 F HN 0.024 nan 8.300 nan 0.000 0.570 113 D N 2.279 122.789 120.400 0.184 0.000 2.697 113 D HA -0.230 4.410 4.640 -0.001 0.000 0.238 113 D C -0.492 175.863 176.300 0.091 0.000 1.152 113 D CA 0.315 54.376 54.000 0.100 0.000 0.666 113 D CB -0.839 40.011 40.800 0.084 0.000 1.037 113 D HN 0.457 nan 8.370 nan 0.000 0.423 114 L N 1.233 122.508 121.223 0.086 0.000 2.455 114 L HA 0.150 4.490 4.340 -0.001 0.000 0.272 114 L C 1.370 178.283 176.870 0.072 0.000 1.174 114 L CA -0.446 54.442 54.840 0.080 0.000 0.869 114 L CB 0.365 42.471 42.059 0.078 0.000 1.130 114 L HN 0.222 nan 8.230 nan 0.000 0.474 115 D N 1.470 121.913 120.400 0.072 0.000 2.384 115 D HA 0.003 4.642 4.640 -0.001 0.000 0.244 115 D C 0.701 177.051 176.300 0.082 0.000 1.251 115 D CA -0.398 53.641 54.000 0.065 0.000 0.961 115 D CB 0.679 41.511 40.800 0.054 0.000 1.116 115 D HN 0.500 nan 8.370 nan 0.000 0.484 116 E N -0.488 119.757 120.200 0.075 0.000 2.110 116 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 116 E C 2.003 178.684 176.600 0.134 0.000 0.988 116 E CA 1.244 57.700 56.400 0.092 0.000 0.804 116 E CB -0.200 29.537 29.700 0.061 0.000 0.745 116 E HN 0.585 nan 8.360 nan 0.000 0.458 117 A N 1.255 124.142 122.820 0.112 0.000 1.933 117 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 117 A C 2.065 179.772 177.584 0.206 0.000 1.175 117 A CA 1.687 53.811 52.037 0.145 0.000 0.628 117 A CB -0.314 18.740 19.000 0.091 0.000 0.814 117 A HN 0.117 nan 8.150 nan 0.000 0.444 118 E N 0.154 120.453 120.200 0.165 0.000 2.107 118 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 118 E C 2.153 178.872 176.600 0.199 0.000 0.982 118 E CA 1.182 57.691 56.400 0.183 0.000 0.809 118 E CB -0.258 29.531 29.700 0.148 0.000 0.756 118 E HN 0.579 nan 8.360 nan 0.000 0.459 119 R N -0.837 119.767 120.500 0.175 0.000 2.081 119 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 119 R C 2.314 178.726 176.300 0.186 0.000 1.131 119 R CA 1.467 57.666 56.100 0.164 0.000 0.960 119 R CB -0.556 29.825 30.300 0.136 0.000 0.856 119 R HN 0.252 nan 8.270 nan 0.000 0.436 120 F N 1.452 121.460 119.950 0.096 0.000 2.113 120 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 120 F C 2.298 178.147 175.800 0.081 0.000 1.103 120 F CA 1.281 59.329 58.000 0.081 0.000 1.248 120 F CB -0.441 38.596 39.000 0.061 0.000 0.999 120 F HN -0.017 nan 8.300 nan 0.000 0.475 121 A N 0.861 123.784 122.820 0.170 0.000 1.892 121 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 121 A C 2.346 179.918 177.584 -0.020 0.000 1.188 121 A CA 2.130 54.240 52.037 0.122 0.000 0.631 121 A CB -0.782 18.410 19.000 0.320 0.000 0.822 121 A HN 0.506 nan 8.150 nan 0.000 0.447 122 R N -1.296 119.277 120.500 0.122 0.000 2.073 122 R HA -0.048 4.291 4.340 -0.001 0.000 0.229 122 R C 2.300 178.536 176.300 -0.107 0.000 1.120 122 R CA 1.648 57.815 56.100 0.112 0.000 0.967 122 R CB -0.746 29.720 30.300 0.277 0.000 0.862 122 R HN 0.529 nan 8.270 nan 0.000 0.436 123 T N 0.337 114.816 114.554 -0.125 0.000 2.746 123 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 123 T C 1.941 176.436 174.700 -0.343 0.000 1.039 123 T CA 1.811 63.758 62.100 -0.255 0.000 1.142 123 T CB -0.249 68.546 68.868 -0.123 0.000 0.866 123 T HN 0.222 nan 8.240 nan 0.000 0.444 124 S N 0.644 116.010 115.700 -0.555 0.000 2.387 124 S HA 0.057 4.526 4.470 -0.001 0.000 0.226 124 S C 2.275 176.645 174.600 -0.383 0.000 1.026 124 S CA 1.105 58.985 58.200 -0.535 0.000 0.972 124 S CB -0.375 62.350 63.200 -0.792 0.000 0.814 124 S HN 0.504 nan 8.310 nan 0.000 0.477 125 A N 0.414 122.921 122.820 -0.522 0.000 1.935 125 A HA 0.336 4.656 4.320 -0.001 0.000 0.214 125 A C 2.028 179.400 177.584 -0.352 0.000 1.178 125 A CA 0.800 52.452 52.037 -0.641 0.000 0.640 125 A CB -0.266 17.666 19.000 -1.780 0.000 0.825 125 A HN 0.545 nan 8.150 nan 0.000 0.447 126 L N -3.441 117.602 121.223 -0.299 0.000 2.519 126 L HA 0.143 4.483 4.340 -0.001 0.000 0.194 126 L C 2.404 179.227 176.870 -0.079 0.000 1.072 126 L CA 0.658 55.443 54.840 -0.091 0.000 0.845 126 L CB -0.514 41.551 42.059 0.010 0.000 1.138 126 L HN 0.438 nan 8.230 nan 0.000 0.487 127 Y N 0.766 120.818 120.300 -0.413 0.000 2.130 127 Y HA -0.124 4.426 4.550 -0.000 0.000 0.287 127 Y C 2.302 178.172 175.900 -0.050 0.000 1.124 127 Y CA 1.616 59.486 58.100 -0.384 0.000 1.118 127 Y CB -0.331 37.545 38.460 -0.973 0.000 0.994 127 Y HN -0.203 nan 8.280 nan 0.000 0.497 128 V N 1.439 121.252 119.914 -0.168 0.000 2.307 128 V HA -0.199 3.921 4.120 -0.001 0.000 0.245 128 V C -0.503 175.525 176.094 -0.109 0.000 1.045 128 V CA 2.287 64.481 62.300 -0.177 0.000 1.024 128 V CB -1.823 29.945 31.823 -0.091 0.000 0.651 128 V HN 0.297 nan 8.190 nan 0.000 0.449 129 P HA -0.193 nan 4.420 nan 0.000 0.215 129 P C 1.715 178.986 177.300 -0.048 0.000 1.153 129 P CA 1.510 64.580 63.100 -0.050 0.000 0.853 129 P CB -0.127 31.555 31.700 -0.029 0.000 0.788 130 F N -0.176 119.655 119.950 -0.199 0.000 2.075 130 F HA -0.227 4.300 4.527 -0.001 0.000 0.297 130 F C 2.392 178.001 175.800 -0.318 0.000 1.113 130 F CA 1.806 59.645 58.000 -0.268 0.000 1.218 130 F CB -0.750 38.062 39.000 -0.314 0.000 0.984 130 F HN 0.000 nan 8.300 nan 0.000 0.472 131 H N -0.390 118.626 119.070 -0.090 0.000 2.428 131 H HA -0.080 4.476 4.556 -0.001 0.000 0.296 131 H C 1.799 177.065 175.328 -0.104 0.000 1.062 131 H CA 1.411 57.398 56.048 -0.103 0.000 1.350 131 H CB -0.486 29.228 29.762 -0.081 0.000 1.403 131 H HN 0.304 nan 8.280 nan 0.000 0.533 132 D N 0.565 120.944 120.400 -0.034 0.000 2.123 132 D HA -0.130 4.509 4.640 -0.001 0.000 0.196 132 D C 2.411 178.648 176.300 -0.106 0.000 0.992 132 D CA 0.881 54.851 54.000 -0.051 0.000 0.833 132 D CB -0.015 40.753 40.800 -0.053 0.000 0.954 132 D HN 0.128 nan 8.370 nan 0.000 0.455 133 R N 0.651 121.043 120.500 -0.180 0.000 2.066 133 R HA -0.060 4.279 4.340 -0.001 0.000 0.232 133 R C 2.133 178.271 176.300 -0.271 0.000 1.131 133 R CA 0.879 56.852 56.100 -0.211 0.000 0.955 133 R CB -0.794 29.362 30.300 -0.241 0.000 0.851 133 R HN 0.036 nan 8.270 nan 0.000 0.432 134 V N 0.133 119.791 119.914 -0.426 0.000 2.287 134 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 134 V C 2.219 178.096 176.094 -0.361 0.000 1.053 134 V CA 2.285 64.275 62.300 -0.516 0.000 1.027 134 V CB -0.649 30.628 31.823 -0.911 0.000 0.646 134 V HN 0.371 nan 8.190 nan 0.000 0.447 135 S N -0.937 114.636 115.700 -0.212 0.000 2.368 135 S HA -0.247 4.222 4.470 -0.001 0.000 0.225 135 S C 2.029 176.597 174.600 -0.054 0.000 1.030 135 S CA 1.745 59.928 58.200 -0.028 0.000 0.999 135 S CB -0.299 62.949 63.200 0.081 0.000 0.844 135 S HN 0.736 nan 8.310 nan 0.000 0.459 136 E N 0.900 121.054 120.200 -0.077 0.000 2.051 136 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 136 E C 2.007 178.565 176.600 -0.070 0.000 0.991 136 E CA 1.061 57.422 56.400 -0.064 0.000 0.799 136 E CB -0.201 29.459 29.700 -0.067 0.000 0.748 136 E HN 0.484 nan 8.360 nan 0.000 0.449 137 I N 0.978 121.488 120.570 -0.100 0.000 2.163 137 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 137 I C 2.522 178.594 176.117 -0.074 0.000 1.085 137 I CA 1.060 62.305 61.300 -0.091 0.000 1.347 137 I CB -0.241 37.689 38.000 -0.117 0.000 1.044 137 I HN 0.192 nan 8.210 nan 0.000 0.408 138 I N 0.633 121.152 120.570 -0.084 0.000 2.179 138 I HA -0.311 3.859 4.170 -0.001 0.000 0.242 138 I C 2.808 178.906 176.117 -0.033 0.000 1.088 138 I CA 1.431 62.697 61.300 -0.055 0.000 1.357 138 I CB -0.498 37.475 38.000 -0.045 0.000 1.051 138 I HN 0.203 nan 8.210 nan 0.000 0.409 139 A N 0.370 123.173 122.820 -0.028 0.000 1.883 139 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 139 A C 2.225 179.796 177.584 -0.021 0.000 1.186 139 A CA 1.817 53.842 52.037 -0.019 0.000 0.624 139 A CB -0.661 18.329 19.000 -0.016 0.000 0.822 139 A HN 0.437 nan 8.150 nan 0.000 0.444 140 E N -0.661 119.523 120.200 -0.027 0.000 2.038 140 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 140 E C 2.398 178.985 176.600 -0.021 0.000 1.000 140 E CA 1.164 57.550 56.400 -0.024 0.000 0.803 140 E CB -0.205 29.478 29.700 -0.029 0.000 0.750 140 E HN 0.387 nan 8.360 nan 0.000 0.448 141 R N 0.778 121.263 120.500 -0.024 0.000 2.083 141 R HA -0.176 4.164 4.340 -0.001 0.000 0.237 141 R C 2.296 178.587 176.300 -0.016 0.000 1.137 141 R CA 1.379 57.467 56.100 -0.020 0.000 0.951 141 R CB -0.628 29.658 30.300 -0.024 0.000 0.851 141 R HN 0.404 nan 8.270 nan 0.000 0.434 142 Q N -0.023 119.767 119.800 -0.016 0.000 2.124 142 Q HA -0.077 4.263 4.340 -0.001 0.000 0.202 142 Q C 2.162 178.156 176.000 -0.010 0.000 0.977 142 Q CA 1.544 57.340 55.803 -0.012 0.000 0.850 142 Q CB -0.197 28.535 28.738 -0.010 0.000 0.901 142 Q HN 0.371 nan 8.270 nan 0.000 0.429 143 A N 1.131 123.945 122.820 -0.011 0.000 1.933 143 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 143 A C 2.174 179.753 177.584 -0.009 0.000 1.175 143 A CA 1.517 53.548 52.037 -0.009 0.000 0.628 143 A CB -0.546 18.448 19.000 -0.010 0.000 0.814 143 A HN 0.379 nan 8.150 nan 0.000 0.444 144 A N -1.801 121.014 122.820 -0.009 0.000 2.235 144 A HA 0.396 4.716 4.320 -0.001 0.000 0.208 144 A C 1.802 179.382 177.584 -0.007 0.000 1.172 144 A CA 1.214 53.246 52.037 -0.008 0.000 0.786 144 A CB -1.019 17.976 19.000 -0.009 0.000 0.804 144 A HN 1.901 nan 8.150 nan 0.000 0.479 145 G N -0.935 107.861 108.800 -0.007 0.000 2.143 145 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.249 145 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.249 145 G C 0.321 175.218 174.900 -0.006 0.000 0.981 145 G CA 0.328 45.424 45.100 -0.006 0.000 0.665 145 G HN 0.628 nan 8.290 nan 0.000 0.528 146 R N 0.182 120.678 120.500 -0.007 0.000 2.531 146 R HA 0.462 4.802 4.340 -0.001 0.000 0.273 146 R C 0.674 176.970 176.300 -0.008 0.000 1.070 146 R CA -0.406 55.691 56.100 -0.006 0.000 1.112 146 R CB 0.751 31.047 30.300 -0.007 0.000 1.049 146 R HN 0.256 nan 8.270 nan 0.000 0.508 147 K N 1.586 121.982 120.400 -0.007 0.000 2.298 147 K HA 0.196 4.516 4.320 -0.001 0.000 0.280 147 K C -1.063 175.527 176.600 -0.016 0.000 1.032 147 K CA -0.276 56.004 56.287 -0.010 0.000 0.958 147 K CB 0.854 33.349 32.500 -0.008 0.000 0.978 147 K HN 0.227 nan 8.250 nan 0.000 0.472 148 V N 4.878 124.779 119.914 -0.021 0.000 2.487 148 V HA 0.290 4.410 4.120 -0.001 0.000 0.298 148 V C -0.809 175.264 176.094 -0.035 0.000 1.028 148 V CA -0.973 61.309 62.300 -0.029 0.000 0.860 148 V CB 1.746 33.552 31.823 -0.029 0.000 0.991 148 V HN 0.533 nan 8.190 nan 0.000 0.427 149 V N 5.504 125.386 119.914 -0.052 0.000 2.334 149 V HA 0.370 4.489 4.120 -0.001 0.000 0.281 149 V C -0.040 176.014 176.094 -0.067 0.000 1.016 149 V CA -0.678 61.584 62.300 -0.063 0.000 0.832 149 V CB 1.737 33.502 31.823 -0.096 0.000 0.999 149 V HN 0.608 nan 8.190 nan 0.000 0.439 150 V N 6.210 126.102 119.914 -0.038 0.000 2.389 150 V HA 0.316 4.436 4.120 -0.001 0.000 0.264 150 V C 0.030 176.115 176.094 -0.014 0.000 1.049 150 V CA -0.199 62.088 62.300 -0.023 0.000 0.932 150 V CB 1.316 33.147 31.823 0.013 0.000 1.011 150 V HN 0.626 nan 8.190 nan 0.000 0.475 151 V N 4.748 124.645 119.914 -0.028 0.000 2.407 151 V HA 0.488 4.608 4.120 -0.001 0.000 0.291 151 V C 0.309 176.417 176.094 0.024 0.000 1.018 151 V CA -0.480 61.811 62.300 -0.014 0.000 0.842 151 V CB 2.069 33.844 31.823 -0.080 0.000 0.996 151 V HN 0.952 nan 8.190 nan 0.000 0.426 152 T N 3.513 118.114 114.554 0.078 0.000 2.902 152 T HA 0.764 5.113 4.350 -0.001 0.000 0.283 152 T C -0.656 174.098 174.700 0.090 0.000 1.009 152 T CA -0.685 61.471 62.100 0.093 0.000 1.051 152 T CB 1.576 70.570 68.868 0.210 0.000 0.999 152 T HN 0.274 nan 8.240 nan 0.000 0.474 153 I N 3.002 123.539 120.570 -0.054 0.000 2.439 153 I HA 0.411 4.581 4.170 -0.001 0.000 0.283 153 I C -0.579 175.404 176.117 -0.224 0.000 1.023 153 I CA -0.592 60.687 61.300 -0.035 0.000 1.100 153 I CB 0.913 38.902 38.000 -0.018 0.000 1.238 153 I HN 0.837 nan 8.210 nan 0.000 0.445 154 H N 2.401 121.523 119.070 0.087 0.000 2.834 154 H HA 0.722 5.277 4.556 -0.001 0.000 0.369 154 H C -0.063 175.331 175.328 0.110 0.000 1.174 154 H CA -0.578 55.534 56.048 0.106 0.000 1.165 154 H CB 2.101 31.945 29.762 0.137 0.000 1.820 154 H HN 0.578 nan 8.280 nan 0.000 0.558 155 S N 0.851 116.679 115.700 0.214 0.000 2.599 155 S HA 0.753 5.223 4.470 -0.001 0.000 0.294 155 S C -1.124 173.583 174.600 0.178 0.000 1.094 155 S CA -0.900 57.354 58.200 0.089 0.000 0.931 155 S CB 1.236 64.371 63.200 -0.109 0.000 1.093 155 S HN 0.553 nan 8.310 nan 0.000 0.488 156 F N -1.085 118.853 119.950 -0.020 0.000 2.588 156 F HA 0.776 5.303 4.527 -0.001 0.000 0.314 156 F C -0.049 175.654 175.800 -0.162 0.000 1.069 156 F CA -0.960 57.011 58.000 -0.047 0.000 0.931 156 F CB 1.165 40.153 39.000 -0.019 0.000 1.260 156 F HN 0.595 nan 8.300 nan 0.000 0.465 157 T N 2.506 116.988 114.554 -0.118 0.000 2.907 157 T HA 0.297 4.647 4.350 -0.001 0.000 0.298 157 T C -1.724 172.825 174.700 -0.252 0.000 1.017 157 T CA -1.487 60.420 62.100 -0.321 0.000 1.118 157 T CB 1.023 69.500 68.868 -0.651 0.000 0.948 157 T HN 0.543 nan 8.240 nan 0.000 0.531 158 P HA 0.008 nan 4.420 nan 0.000 0.216 158 P C -0.263 176.665 177.300 -0.621 0.000 1.150 158 P CA 0.592 63.269 63.100 -0.704 0.000 0.837 158 P CB 0.166 31.299 31.700 -0.944 0.000 0.786 159 V N -0.499 119.240 119.914 -0.291 0.000 2.417 159 V HA 0.337 4.457 4.120 -0.001 0.000 0.291 159 V C -0.911 175.210 176.094 0.045 0.000 1.024 159 V CA -0.783 61.468 62.300 -0.081 0.000 0.861 159 V CB 1.404 33.252 31.823 0.042 0.000 0.985 159 V HN -0.042 nan 8.190 nan 0.000 0.436 160 Y N 3.291 123.552 120.300 -0.065 0.000 2.373 160 Y HA 0.455 5.005 4.550 -0.001 0.000 0.336 160 Y C 0.514 176.422 175.900 0.014 0.000 0.979 160 Y CA -0.632 57.423 58.100 -0.075 0.000 1.080 160 Y CB 0.974 39.333 38.460 -0.168 0.000 1.190 160 Y HN 0.889 nan 8.280 nan 0.000 0.446 161 H N 3.879 122.687 119.070 -0.437 0.000 2.592 161 H HA -0.206 4.349 4.556 -0.001 0.000 0.323 161 H C 1.255 176.533 175.328 -0.085 0.000 1.117 161 H CA 0.539 56.418 56.048 -0.282 0.000 1.120 161 H CB -0.885 28.710 29.762 -0.278 0.000 1.561 161 H HN 1.193 nan 8.280 nan 0.000 0.409 162 G N 0.929 109.767 108.800 0.063 0.000 2.258 162 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.274 162 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.274 162 G C 0.157 175.116 174.900 0.098 0.000 1.021 162 G CA 0.760 45.902 45.100 0.070 0.000 0.798 162 G HN 0.634 nan 8.290 nan 0.000 0.507 163 R N -1.156 119.416 120.500 0.121 0.000 2.513 163 R HA 0.476 4.816 4.340 -0.001 0.000 0.301 163 R C -0.556 175.845 176.300 0.168 0.000 0.968 163 R CA -0.972 55.214 56.100 0.143 0.000 0.872 163 R CB 1.306 31.684 30.300 0.129 0.000 1.177 163 R HN 0.114 nan 8.270 nan 0.000 0.444 164 F N 3.022 123.002 119.950 0.050 0.000 2.484 164 F HA 0.155 4.682 4.527 -0.001 0.000 0.360 164 F C 0.493 176.320 175.800 0.046 0.000 1.101 164 F CA 0.126 58.153 58.000 0.045 0.000 1.251 164 F CB 0.577 39.593 39.000 0.027 0.000 1.132 164 F HN 0.231 nan 8.300 nan 0.000 0.570 165 R N 5.625 126.054 120.500 -0.118 0.000 2.254 165 R HA 0.113 4.453 4.340 -0.001 0.000 0.318 165 R C 0.857 177.240 176.300 0.139 0.000 1.031 165 R CA -0.404 55.702 56.100 0.009 0.000 0.905 165 R CB 0.988 31.273 30.300 -0.025 0.000 1.050 165 R HN 0.789 nan 8.270 nan 0.000 0.456 166 E N 1.266 121.562 120.200 0.160 0.000 2.216 166 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 166 E C 0.664 177.335 176.600 0.118 0.000 0.988 166 E CA 0.414 56.912 56.400 0.164 0.000 0.834 166 E CB 0.349 30.112 29.700 0.105 0.000 0.772 166 E HN 0.235 nan 8.360 nan 0.000 0.479 167 V N 1.996 121.961 119.914 0.085 0.000 2.617 167 V HA -0.123 3.996 4.120 -0.001 0.000 0.304 167 V C 0.734 176.957 176.094 0.216 0.000 1.040 167 V CA 0.869 63.223 62.300 0.091 0.000 1.149 167 V CB 0.875 32.690 31.823 -0.014 0.000 0.914 167 V HN 0.171 nan 8.190 nan 0.000 0.487 168 E N 5.337 125.629 120.200 0.153 0.000 2.175 168 E HA 0.267 4.617 4.350 -0.001 0.000 0.195 168 E C -0.258 176.437 176.600 0.159 0.000 0.934 168 E CA 0.155 56.621 56.400 0.111 0.000 0.870 168 E CB 0.523 30.223 29.700 0.001 0.000 0.838 168 E HN 0.543 nan 8.360 nan 0.000 0.474 169 I N 1.305 121.964 120.570 0.149 0.000 2.418 169 I HA 0.323 4.492 4.170 -0.001 0.000 0.287 169 I C 0.188 176.404 176.117 0.165 0.000 1.008 169 I CA -0.475 60.939 61.300 0.191 0.000 1.104 169 I CB 1.278 39.392 38.000 0.189 0.000 1.264 169 I HN -0.073 nan 8.210 nan 0.000 0.438 170 G N 6.860 115.760 108.800 0.166 0.000 2.348 170 G HA2 0.616 4.575 3.960 -0.001 0.000 0.312 170 G HA3 0.616 4.575 3.960 -0.001 0.000 0.312 170 G C -0.495 174.454 174.900 0.082 0.000 1.126 170 G CA -0.297 44.830 45.100 0.044 0.000 0.865 170 G HN 0.369 nan 8.290 nan 0.000 0.474 171 I N 3.146 123.757 120.570 0.067 0.000 2.371 171 I HA 0.298 4.468 4.170 -0.001 0.000 0.282 171 I C -0.778 175.401 176.117 0.102 0.000 1.031 171 I CA -0.667 60.694 61.300 0.102 0.000 1.180 171 I CB 0.893 38.962 38.000 0.114 0.000 1.336 171 I HN 0.095 nan 8.210 nan 0.000 0.467 172 L N 7.145 128.419 121.223 0.085 0.000 2.331 172 L HA 0.594 4.933 4.340 -0.001 0.000 0.275 172 L C -0.253 176.671 176.870 0.091 0.000 1.022 172 L CA -0.261 54.586 54.840 0.013 0.000 0.812 172 L CB 1.405 43.453 42.059 -0.017 0.000 1.257 172 L HN 0.709 nan 8.230 nan 0.000 0.435 173 H N -1.715 117.363 119.070 0.013 0.000 3.037 173 H HA 0.600 5.156 4.556 -0.001 0.000 0.336 173 H C -1.283 174.052 175.328 0.012 0.000 1.323 173 H CA -0.973 55.085 56.048 0.015 0.000 1.159 173 H CB 0.800 30.569 29.762 0.012 0.000 1.882 173 H HN 0.479 nan 8.280 nan 0.000 0.535 174 D N -0.750 119.748 120.400 0.162 0.000 2.481 174 D HA 0.251 4.891 4.640 -0.001 0.000 0.283 174 D C 0.856 177.280 176.300 0.205 0.000 1.192 174 D CA -0.474 53.590 54.000 0.106 0.000 1.100 174 D CB 0.781 41.622 40.800 0.068 0.000 1.166 174 D HN 0.730 nan 8.370 nan 0.000 0.584 175 N N -0.381 118.386 118.700 0.112 0.000 2.132 175 N HA -0.155 4.584 4.740 -0.001 0.000 0.191 175 N C -0.341 175.217 175.510 0.081 0.000 1.015 175 N CA 0.748 53.853 53.050 0.093 0.000 0.864 175 N CB 0.000 38.517 38.487 0.049 0.000 1.006 175 N HN 0.307 nan 8.380 nan 0.000 0.430 176 D N -0.253 120.187 120.400 0.066 0.000 2.316 176 D HA 0.103 4.743 4.640 -0.001 0.000 0.245 176 D C 0.065 176.333 176.300 -0.054 0.000 1.171 176 D CA -0.370 53.635 54.000 0.009 0.000 0.856 176 D CB 0.727 41.532 40.800 0.008 0.000 1.090 176 D HN 0.120 nan 8.370 nan 0.000 0.476 177 S N 3.004 118.606 115.700 -0.162 0.000 2.593 177 S HA 0.164 4.633 4.470 -0.001 0.000 0.236 177 S C 1.436 175.888 174.600 -0.247 0.000 0.991 177 S CA -0.528 57.424 58.200 -0.414 0.000 0.963 177 S CB 0.174 63.072 63.200 -0.503 0.000 0.865 177 S HN 0.403 nan 8.310 nan 0.000 0.488 178 R N 0.524 120.945 120.500 -0.133 0.000 2.080 178 R HA 0.022 4.362 4.340 -0.001 0.000 0.236 178 R C 2.092 178.342 176.300 -0.083 0.000 1.137 178 R CA 1.579 57.626 56.100 -0.089 0.000 0.943 178 R CB -0.591 29.675 30.300 -0.056 0.000 0.846 178 R HN 0.378 nan 8.270 nan 0.000 0.431 179 L N 0.669 121.847 121.223 -0.075 0.000 2.109 179 L HA 0.022 4.362 4.340 -0.001 0.000 0.207 179 L C 2.205 179.041 176.870 -0.058 0.000 1.086 179 L CA 1.729 56.536 54.840 -0.056 0.000 0.760 179 L CB -0.693 41.342 42.059 -0.041 0.000 0.910 179 L HN 0.150 nan 8.230 nan 0.000 0.437 180 A N -0.557 122.207 122.820 -0.092 0.000 1.883 180 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 180 A C 2.009 179.551 177.584 -0.069 0.000 1.186 180 A CA 1.983 53.977 52.037 -0.072 0.000 0.624 180 A CB -0.905 17.991 19.000 -0.173 0.000 0.822 180 A HN 0.516 nan 8.150 nan 0.000 0.444 181 D N 0.063 120.390 120.400 -0.121 0.000 2.104 181 D HA -0.105 4.534 4.640 -0.001 0.000 0.194 181 D C 2.224 178.500 176.300 -0.039 0.000 0.994 181 D CA 1.707 55.662 54.000 -0.074 0.000 0.830 181 D CB -0.516 40.233 40.800 -0.084 0.000 0.959 181 D HN 0.438 nan 8.370 nan 0.000 0.452 182 A N 0.370 123.166 122.820 -0.041 0.000 1.972 182 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 182 A C 2.260 179.831 177.584 -0.021 0.000 1.169 182 A CA 1.224 53.243 52.037 -0.029 0.000 0.635 182 A CB -0.452 18.529 19.000 -0.032 0.000 0.810 182 A HN 0.164 nan 8.150 nan 0.000 0.446 183 M N -0.948 118.643 119.600 -0.016 0.000 2.236 183 M HA 0.022 4.501 4.480 -0.001 0.000 0.266 183 M C 2.025 178.337 176.300 0.020 0.000 1.070 183 M CA 0.982 56.280 55.300 -0.004 0.000 1.137 183 M CB -0.343 32.263 32.600 0.010 0.000 1.378 183 M HN 0.352 nan 8.290 nan 0.000 0.426 184 L N -0.152 121.086 121.223 0.026 0.000 2.027 184 L HA -0.146 4.194 4.340 -0.001 0.000 0.206 184 L C 2.858 179.746 176.870 0.030 0.000 1.074 184 L CA 1.216 56.080 54.840 0.039 0.000 0.745 184 L CB -0.870 41.211 42.059 0.037 0.000 0.898 184 L HN 0.277 nan 8.230 nan 0.000 0.433 185 A N 0.366 123.194 122.820 0.013 0.000 1.883 185 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 185 A C 2.371 179.962 177.584 0.011 0.000 1.186 185 A CA 1.895 53.938 52.037 0.009 0.000 0.624 185 A CB -1.409 17.589 19.000 -0.002 0.000 0.822 185 A HN 0.456 nan 8.150 nan 0.000 0.444 186 G N -0.962 107.839 108.800 0.002 0.000 2.470 186 G HA2 0.092 4.052 3.960 -0.001 0.000 0.220 186 G HA3 0.092 4.052 3.960 -0.001 0.000 0.220 186 G C 1.416 176.327 174.900 0.018 0.000 1.121 186 G CA 1.097 46.193 45.100 -0.007 0.000 0.766 186 G HN 0.858 nan 8.290 nan 0.000 0.553 187 A N 0.188 123.040 122.820 0.053 0.000 2.206 187 A HA 0.233 4.552 4.320 -0.001 0.000 0.211 187 A C 0.947 178.589 177.584 0.098 0.000 1.158 187 A CA -0.035 52.073 52.037 0.119 0.000 0.761 187 A CB -0.073 19.017 19.000 0.149 0.000 0.801 187 A HN 0.450 nan 8.150 nan 0.000 0.473 188 E N -0.505 119.731 120.200 0.060 0.000 2.406 188 E HA 0.334 4.683 4.350 -0.001 0.000 0.258 188 E C 1.142 177.774 176.600 0.052 0.000 1.043 188 E CA 0.586 57.015 56.400 0.048 0.000 0.929 188 E CB 0.060 29.778 29.700 0.031 0.000 0.969 188 E HN 0.556 nan 8.360 nan 0.000 0.462 189 G N 2.457 111.289 108.800 0.054 0.000 2.195 189 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.246 189 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.246 189 G C 0.431 175.377 174.900 0.076 0.000 0.984 189 G CA -0.141 44.991 45.100 0.053 0.000 0.633 189 G HN 0.788 nan 8.290 nan 0.000 0.525 190 A N 0.713 123.602 122.820 0.114 0.000 2.445 190 A HA 0.680 5.000 4.320 -0.001 0.000 0.242 190 A C 1.824 179.458 177.584 0.084 0.000 1.075 190 A CA 1.293 53.435 52.037 0.175 0.000 0.777 190 A CB 0.446 19.646 19.000 0.333 0.000 1.013 190 A HN 1.708 nan 8.150 nan 0.000 0.493 191 S N 2.266 117.995 115.700 0.048 0.000 2.419 191 S HA -0.026 4.444 4.470 -0.001 0.000 0.233 191 S C 0.660 175.215 174.600 -0.075 0.000 1.016 191 S CA 0.632 58.822 58.200 -0.017 0.000 0.974 191 S CB -0.687 62.497 63.200 -0.027 0.000 0.786 191 S HN 0.531 nan 8.310 nan 0.000 0.492 192 L N 1.706 122.830 121.223 -0.166 0.000 2.399 192 L HA 0.339 4.679 4.340 -0.001 0.000 0.266 192 L C -0.003 176.822 176.870 -0.074 0.000 1.114 192 L CA -0.534 54.177 54.840 -0.214 0.000 0.804 192 L CB 1.000 42.737 42.059 -0.537 0.000 1.146 192 L HN 0.042 nan 8.230 nan 0.000 0.451 193 T N 2.253 116.783 114.554 -0.041 0.000 2.723 193 T HA 0.307 4.656 4.350 -0.001 0.000 0.297 193 T C -0.352 174.371 174.700 0.037 0.000 0.925 193 T CA -0.226 61.881 62.100 0.012 0.000 1.030 193 T CB 0.925 69.807 68.868 0.023 0.000 0.905 193 T HN 0.345 nan 8.240 nan 0.000 0.502 194 V N 5.460 125.412 119.914 0.064 0.000 2.487 194 V HA 0.748 4.868 4.120 -0.001 0.000 0.298 194 V C -0.858 175.275 176.094 0.066 0.000 1.028 194 V CA -0.820 61.535 62.300 0.093 0.000 0.860 194 V CB 1.364 33.288 31.823 0.167 0.000 0.991 194 V HN 0.833 nan 8.190 nan 0.000 0.427 195 R N 4.497 125.024 120.500 0.046 0.000 2.744 195 R HA 0.542 4.882 4.340 -0.001 0.000 0.279 195 R C -0.680 175.626 176.300 0.011 0.000 0.977 195 R CA -0.911 55.199 56.100 0.017 0.000 0.906 195 R CB 2.460 32.749 30.300 -0.017 0.000 1.197 195 R HN 0.848 nan 8.270 nan 0.000 0.463 196 R N 1.735 122.247 120.500 0.020 0.000 2.442 196 R HA 0.016 4.356 4.340 -0.001 0.000 0.291 196 R C -0.553 175.720 176.300 -0.045 0.000 1.069 196 R CA 0.342 56.463 56.100 0.034 0.000 1.022 196 R CB 0.103 30.453 30.300 0.083 0.000 0.976 196 R HN 0.757 nan 8.270 nan 0.000 0.443 197 N N 2.605 121.253 118.700 -0.086 0.000 2.686 197 N HA -0.268 4.472 4.740 -0.001 0.000 0.261 197 N C -1.599 173.810 175.510 -0.168 0.000 1.001 197 N CA 1.207 54.166 53.050 -0.151 0.000 0.764 197 N CB -0.429 37.935 38.487 -0.204 0.000 0.898 197 N HN 0.569 nan 8.380 nan 0.000 0.544 198 D N -1.060 119.216 120.400 -0.207 0.000 2.891 198 D HA 0.201 4.840 4.640 -0.001 0.000 0.224 198 D C -2.242 173.771 176.300 -0.478 0.000 1.321 198 D CA -1.827 51.986 54.000 -0.312 0.000 0.929 198 D CB 1.612 42.284 40.800 -0.213 0.000 1.551 198 D HN -0.123 nan 8.370 nan 0.000 0.574 199 P HA 0.100 nan 4.420 nan 0.000 0.249 199 P C -0.631 176.038 177.300 -1.051 0.000 1.229 199 P CA 0.319 62.842 63.100 -0.962 0.000 0.788 199 P CB 0.211 31.099 31.700 -1.354 0.000 1.072 200 Y N -0.993 119.107 120.300 -0.335 0.000 2.615 200 Y HA 0.693 5.242 4.550 -0.001 0.000 0.341 200 Y C 0.807 176.585 175.900 -0.204 0.000 1.089 200 Y CA -0.833 57.116 58.100 -0.251 0.000 1.049 200 Y CB 1.368 39.690 38.460 -0.230 0.000 1.296 200 Y HN -0.172 nan 8.280 nan 0.000 0.470 201 G N -0.320 108.491 108.800 0.018 0.000 2.866 201 G HA2 0.478 4.438 3.960 -0.001 0.000 0.289 201 G HA3 0.478 4.438 3.960 -0.001 0.000 0.289 201 G C -2.600 172.272 174.900 -0.046 0.000 1.396 201 G CA -1.781 43.282 45.100 -0.062 0.000 0.848 201 G HN 0.277 nan 8.290 nan 0.000 0.515 202 P HA -0.133 nan 4.420 nan 0.000 0.217 202 P C 1.786 179.073 177.300 -0.022 0.000 1.151 202 P CA 1.716 64.794 63.100 -0.037 0.000 0.849 202 P CB 0.196 31.872 31.700 -0.039 0.000 0.787 203 E N -0.248 119.937 120.200 -0.024 0.000 2.209 203 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 203 E C 0.801 177.394 176.600 -0.012 0.000 0.993 203 E CA 1.319 57.711 56.400 -0.014 0.000 0.819 203 E CB -1.190 28.502 29.700 -0.013 0.000 0.745 203 E HN 0.352 nan 8.360 nan 0.000 0.477 204 D N 0.429 120.820 120.400 -0.015 0.000 2.340 204 D HA 0.100 4.740 4.640 -0.001 0.000 0.220 204 D C 1.026 177.285 176.300 -0.068 0.000 1.039 204 D CA 0.891 54.873 54.000 -0.031 0.000 0.866 204 D CB 0.569 41.364 40.800 -0.008 0.000 0.913 204 D HN 0.453 nan 8.370 nan 0.000 0.523 205 G N 1.248 110.022 108.800 -0.044 0.000 2.157 205 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.248 205 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.248 205 G C 1.197 176.084 174.900 -0.021 0.000 0.979 205 G CA 0.505 45.584 45.100 -0.035 0.000 0.650 205 G HN 0.401 nan 8.290 nan 0.000 0.529 206 V N -1.063 118.820 119.914 -0.051 0.000 3.623 206 V HA 0.386 4.506 4.120 -0.001 0.000 0.271 206 V C 1.789 177.877 176.094 -0.009 0.000 1.248 206 V CA 1.985 64.244 62.300 -0.069 0.000 1.156 206 V CB -0.183 31.543 31.823 -0.162 0.000 0.870 206 V HN 1.011 nan 8.190 nan 0.000 0.453 207 T N -3.977 110.599 114.554 0.037 0.000 3.214 207 T HA 0.180 4.530 4.350 -0.001 0.000 0.264 207 T C 1.294 176.063 174.700 0.115 0.000 1.012 207 T CA 0.443 62.582 62.100 0.064 0.000 0.901 207 T CB -0.527 68.361 68.868 0.034 0.000 1.070 207 T HN 0.569 nan 8.240 nan 0.000 0.561 208 H N 2.393 121.494 119.070 0.052 0.000 2.319 208 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 208 H C 2.007 177.368 175.328 0.055 0.000 1.092 208 H CA 2.494 58.575 56.048 0.055 0.000 1.302 208 H CB -0.646 29.174 29.762 0.096 0.000 1.373 208 H HN 0.329 nan 8.280 nan 0.000 0.497 209 T N 1.059 115.660 114.554 0.077 0.000 2.759 209 T HA -0.112 4.238 4.350 -0.001 0.000 0.269 209 T C 2.256 177.010 174.700 0.089 0.000 1.042 209 T CA 1.458 63.641 62.100 0.140 0.000 1.140 209 T CB -0.259 68.851 68.868 0.403 0.000 0.864 209 T HN 0.247 nan 8.240 nan 0.000 0.455 210 L N 0.182 121.452 121.223 0.079 0.000 2.072 210 L HA -0.009 4.331 4.340 -0.001 0.000 0.205 210 L C 2.869 179.737 176.870 -0.003 0.000 1.079 210 L CA 1.254 56.132 54.840 0.063 0.000 0.752 210 L CB -0.499 41.604 42.059 0.074 0.000 0.906 210 L HN 0.126 nan 8.230 nan 0.000 0.436 211 R N 0.081 120.557 120.500 -0.039 0.000 2.096 211 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 211 R C 2.299 178.501 176.300 -0.164 0.000 1.127 211 R CA 1.113 57.173 56.100 -0.065 0.000 0.968 211 R CB -0.299 29.988 30.300 -0.023 0.000 0.861 211 R HN 0.337 nan 8.270 nan 0.000 0.440 212 L N -0.603 120.413 121.223 -0.346 0.000 2.072 212 L HA -0.152 4.187 4.340 -0.001 0.000 0.205 212 L C 2.007 178.577 176.870 -0.499 0.000 1.079 212 L CA 1.184 55.683 54.840 -0.568 0.000 0.752 212 L CB -0.289 41.128 42.059 -1.070 0.000 0.906 212 L HN 0.336 nan 8.230 nan 0.000 0.436 213 H N -1.994 117.024 119.070 -0.086 0.000 2.855 213 H HA 0.289 4.844 4.556 -0.001 0.000 0.259 213 H C 1.834 177.141 175.328 -0.036 0.000 0.972 213 H CA 0.852 56.868 56.048 -0.054 0.000 1.213 213 H CB 0.743 30.482 29.762 -0.038 0.000 1.451 213 H HN 0.245 nan 8.280 nan 0.000 0.484 214 A N 0.562 123.423 122.820 0.069 0.000 1.984 214 A HA 0.087 4.407 4.320 -0.001 0.000 0.203 214 A C 2.007 179.602 177.584 0.018 0.000 1.292 214 A CA 0.152 52.215 52.037 0.044 0.000 0.782 214 A CB -0.091 18.937 19.000 0.046 0.000 0.924 214 A HN 0.072 nan 8.150 nan 0.000 0.475 215 L N 0.506 121.732 121.223 0.006 0.000 2.056 215 L HA 0.009 4.349 4.340 -0.001 0.000 0.207 215 L C -0.555 176.312 176.870 -0.004 0.000 1.078 215 L CA 1.950 56.791 54.840 0.002 0.000 0.749 215 L CB -1.707 40.352 42.059 -0.001 0.000 0.901 215 L HN 0.178 nan 8.230 nan 0.000 0.433 216 P HA -0.146 nan 4.420 nan 0.000 0.216 216 P C 0.468 177.765 177.300 -0.005 0.000 1.153 216 P CA 1.416 64.509 63.100 -0.012 0.000 0.858 216 P CB 0.050 31.737 31.700 -0.022 0.000 0.789 217 D N -2.132 118.267 120.400 -0.001 0.000 2.388 217 D HA 0.191 4.831 4.640 -0.001 0.000 0.221 217 D C 0.994 177.294 176.300 -0.001 0.000 1.133 217 D CA 0.274 54.274 54.000 -0.000 0.000 0.831 217 D CB -0.486 40.315 40.800 0.001 0.000 0.962 217 D HN 0.052 nan 8.370 nan 0.000 0.502 218 G N 1.563 110.363 108.800 -0.000 0.000 2.356 218 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.296 218 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.296 218 G C 0.318 175.216 174.900 -0.002 0.000 1.022 218 G CA 0.075 45.175 45.100 -0.001 0.000 0.961 218 G HN 0.349 nan 8.290 nan 0.000 0.510 219 L N -0.631 120.592 121.223 0.001 0.000 2.397 219 L HA 0.354 4.694 4.340 -0.001 0.000 0.271 219 L C 1.527 178.394 176.870 -0.005 0.000 1.148 219 L CA -0.891 53.947 54.840 -0.003 0.000 0.825 219 L CB 0.685 42.744 42.059 0.001 0.000 1.117 219 L HN 0.089 nan 8.230 nan 0.000 0.456 220 L N 4.422 125.637 121.223 -0.014 0.000 2.525 220 L HA 0.058 4.398 4.340 -0.001 0.000 0.278 220 L C 0.176 177.037 176.870 -0.016 0.000 1.218 220 L CA 0.405 55.233 54.840 -0.021 0.000 0.878 220 L CB -0.099 41.942 42.059 -0.031 0.000 1.127 220 L HN 0.802 nan 8.230 nan 0.000 0.492 221 N N 2.826 121.522 118.700 -0.007 0.000 2.598 221 N HA 0.585 5.325 4.740 -0.001 0.000 0.263 221 N C -1.775 173.753 175.510 0.029 0.000 1.254 221 N CA -0.613 52.444 53.050 0.011 0.000 0.863 221 N CB 2.590 41.096 38.487 0.032 0.000 1.586 221 N HN 0.355 nan 8.380 nan 0.000 0.491 222 V N 0.723 120.663 119.914 0.042 0.000 3.077 222 V HA 0.517 4.637 4.120 -0.001 0.000 0.299 222 V C -1.415 174.734 176.094 0.092 0.000 1.276 222 V CA -0.828 61.516 62.300 0.072 0.000 0.993 222 V CB 2.318 34.173 31.823 0.052 0.000 1.076 222 V HN 0.866 nan 8.190 nan 0.000 0.434 223 M N 6.330 126.001 119.600 0.118 0.000 2.149 223 M HA 0.629 5.109 4.480 -0.001 0.000 0.342 223 M C -1.713 174.680 176.300 0.154 0.000 1.068 223 M CA -0.554 54.838 55.300 0.153 0.000 0.991 223 M CB 1.148 33.826 32.600 0.130 0.000 1.596 223 M HN 0.560 nan 8.290 nan 0.000 0.439 224 I N 4.762 125.441 120.570 0.183 0.000 2.331 224 I HA 0.378 4.547 4.170 -0.001 0.000 0.292 224 I C 0.059 176.317 176.117 0.234 0.000 0.998 224 I CA -0.313 61.093 61.300 0.178 0.000 1.267 224 I CB 1.173 39.266 38.000 0.155 0.000 1.386 224 I HN 0.608 nan 8.210 nan 0.000 0.476 225 E N 6.599 126.937 120.200 0.231 0.000 2.171 225 E HA 0.571 4.920 4.350 -0.001 0.000 0.271 225 E C -0.855 175.995 176.600 0.417 0.000 0.916 225 E CA -0.509 56.097 56.400 0.342 0.000 0.774 225 E CB 2.474 32.315 29.700 0.236 0.000 1.128 225 E HN 0.393 nan 8.360 nan 0.000 0.403 226 I N 2.144 122.903 120.570 0.315 0.000 2.466 226 I HA 0.321 4.490 4.170 -0.001 0.000 0.289 226 I C 0.502 176.329 176.117 -0.484 0.000 1.026 226 I CA -0.817 60.508 61.300 0.042 0.000 1.078 226 I CB 1.943 39.941 38.000 -0.003 0.000 1.249 226 I HN 0.097 nan 8.210 nan 0.000 0.429 227 R N 4.164 124.143 120.500 -0.867 0.000 2.484 227 R HA -0.002 4.338 4.340 -0.001 0.000 0.293 227 R C 1.003 176.923 176.300 -0.633 0.000 1.023 227 R CA 0.013 55.313 56.100 -1.333 0.000 1.037 227 R CB 0.517 30.320 30.300 -0.828 0.000 0.951 227 R HN 0.788 nan 8.270 nan 0.000 0.418 228 N N 3.131 121.488 118.700 -0.571 0.000 2.512 228 N HA -0.182 4.558 4.740 -0.001 0.000 0.183 228 N C 0.686 176.064 175.510 -0.219 0.000 1.073 228 N CA 1.230 54.082 53.050 -0.331 0.000 0.911 228 N CB 0.063 38.373 38.487 -0.295 0.000 0.964 228 N HN 0.660 nan 8.380 nan 0.000 0.447 229 D N 0.661 120.940 120.400 -0.202 0.000 2.317 229 D HA -0.122 4.518 4.640 -0.001 0.000 0.211 229 D C 1.475 177.728 176.300 -0.078 0.000 0.966 229 D CA 0.362 54.306 54.000 -0.094 0.000 0.876 229 D CB -0.328 40.460 40.800 -0.020 0.000 0.927 229 D HN 0.385 nan 8.370 nan 0.000 0.519 230 L N 0.505 121.659 121.223 -0.115 0.000 2.552 230 L HA 0.142 4.482 4.340 -0.001 0.000 0.227 230 L C 1.505 178.331 176.870 -0.074 0.000 1.146 230 L CA 0.411 55.198 54.840 -0.088 0.000 0.858 230 L CB -0.308 41.686 42.059 -0.107 0.000 0.969 230 L HN 0.121 nan 8.230 nan 0.000 0.451 231 I N -4.857 115.662 120.570 -0.085 0.000 3.007 231 I HA 0.412 4.582 4.170 -0.001 0.000 0.333 231 I C 1.122 177.202 176.117 -0.061 0.000 1.489 231 I CA -0.265 60.995 61.300 -0.066 0.000 0.906 231 I CB 0.369 38.325 38.000 -0.073 0.000 1.702 231 I HN -0.129 nan 8.210 nan 0.000 0.548 232 A N 1.751 124.544 122.820 -0.046 0.000 2.123 232 A HA 0.187 4.507 4.320 -0.001 0.000 0.214 232 A C 0.753 178.333 177.584 -0.006 0.000 1.152 232 A CA 1.105 53.125 52.037 -0.029 0.000 0.728 232 A CB -0.364 18.625 19.000 -0.019 0.000 0.814 232 A HN 0.779 nan 8.150 nan 0.000 0.464 233 N N -2.396 116.299 118.700 -0.007 0.000 2.902 233 N HA 0.239 4.979 4.740 -0.001 0.000 0.268 233 N C -0.039 175.470 175.510 -0.001 0.000 1.450 233 N CA -0.370 52.681 53.050 0.002 0.000 0.819 233 N CB 0.233 38.723 38.487 0.004 0.000 1.540 233 N HN -0.011 nan 8.380 nan 0.000 0.545 234 E N -0.630 119.571 120.200 0.002 0.000 2.110 234 E HA -0.085 4.265 4.350 -0.001 0.000 0.193 234 E C 1.589 178.187 176.600 -0.004 0.000 0.988 234 E CA 1.458 57.858 56.400 -0.001 0.000 0.804 234 E CB -0.437 29.264 29.700 0.000 0.000 0.745 234 E HN 0.747 nan 8.360 nan 0.000 0.458 235 G N 1.449 110.247 108.800 -0.003 0.000 2.421 235 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.216 235 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.216 235 G C 1.315 176.213 174.900 -0.004 0.000 1.171 235 G CA 0.721 45.819 45.100 -0.004 0.000 0.775 235 G HN 0.214 nan 8.290 nan 0.000 0.543 236 E N 0.143 120.338 120.200 -0.008 0.000 2.077 236 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 236 E C 2.662 179.257 176.600 -0.009 0.000 0.989 236 E CA 1.049 57.441 56.400 -0.012 0.000 0.800 236 E CB -0.138 29.550 29.700 -0.021 0.000 0.746 236 E HN 0.518 nan 8.360 nan 0.000 0.452 237 Q N 0.334 120.128 119.800 -0.009 0.000 2.061 237 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 237 Q C 2.241 178.244 176.000 0.005 0.000 0.984 237 Q CA 1.667 57.467 55.803 -0.005 0.000 0.846 237 Q CB -0.226 28.506 28.738 -0.009 0.000 0.902 237 Q HN 0.273 nan 8.270 nan 0.000 0.421 238 A N 0.867 123.688 122.820 0.000 0.000 1.902 238 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 238 A C 2.286 179.880 177.584 0.018 0.000 1.181 238 A CA 1.605 53.642 52.037 -0.000 0.000 0.623 238 A CB -0.922 18.074 19.000 -0.008 0.000 0.818 238 A HN 0.413 nan 8.150 nan 0.000 0.443 239 A N 0.038 122.871 122.820 0.021 0.000 1.877 239 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 239 A C 2.036 179.668 177.584 0.081 0.000 1.186 239 A CA 1.683 53.744 52.037 0.040 0.000 0.620 239 A CB -0.518 18.493 19.000 0.019 0.000 0.822 239 A HN 0.409 nan 8.150 nan 0.000 0.443 240 I N -0.088 120.520 120.570 0.063 0.000 2.226 240 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 240 I C 2.935 179.154 176.117 0.169 0.000 1.100 240 I CA 1.428 62.793 61.300 0.109 0.000 1.374 240 I CB -1.558 36.472 38.000 0.050 0.000 1.057 240 I HN 0.378 nan 8.210 nan 0.000 0.413 241 A N 1.038 123.919 122.820 0.102 0.000 1.902 241 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 241 A C 2.519 180.162 177.584 0.098 0.000 1.181 241 A CA 1.863 53.955 52.037 0.092 0.000 0.623 241 A CB -1.329 17.690 19.000 0.031 0.000 0.818 241 A HN 0.417 nan 8.150 nan 0.000 0.443 242 G N -1.005 107.843 108.800 0.080 0.000 2.459 242 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 242 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 242 G C 1.478 176.457 174.900 0.132 0.000 1.183 242 G CA 1.231 46.378 45.100 0.080 0.000 0.776 242 G HN 0.509 nan 8.290 nan 0.000 0.552 243 F N 1.255 121.230 119.950 0.042 0.000 2.065 243 F HA -0.076 4.450 4.527 -0.001 0.000 0.298 243 F C 2.466 178.308 175.800 0.068 0.000 1.112 243 F CA 1.546 59.573 58.000 0.046 0.000 1.212 243 F CB -0.286 38.736 39.000 0.038 0.000 0.975 243 F HN 0.059 nan 8.300 nan 0.000 0.476 244 L N -0.635 120.662 121.223 0.124 0.000 2.141 244 L HA -0.240 4.099 4.340 -0.001 0.000 0.209 244 L C 2.714 179.638 176.870 0.091 0.000 1.094 244 L CA 1.527 56.408 54.840 0.068 0.000 0.763 244 L CB -1.068 41.122 42.059 0.218 0.000 0.908 244 L HN 0.360 nan 8.230 nan 0.000 0.437 245 H N 0.777 119.843 119.070 -0.006 0.000 2.321 245 H HA -0.173 4.382 4.556 -0.001 0.000 0.300 245 H C 1.948 177.190 175.328 -0.142 0.000 1.087 245 H CA 1.995 57.948 56.048 -0.157 0.000 1.319 245 H CB 0.307 29.827 29.762 -0.403 0.000 1.379 245 H HN 0.423 nan 8.280 nan 0.000 0.501 246 E N 0.321 120.376 120.200 -0.241 0.000 2.038 246 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 246 E C 2.414 178.851 176.600 -0.273 0.000 1.000 246 E CA 1.203 57.442 56.400 -0.267 0.000 0.803 246 E CB -0.082 29.506 29.700 -0.187 0.000 0.750 246 E HN 0.253 nan 8.360 nan 0.000 0.448 247 L N 0.496 121.505 121.223 -0.357 0.000 1.994 247 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 247 L C 2.420 179.204 176.870 -0.143 0.000 1.071 247 L CA 1.758 56.401 54.840 -0.328 0.000 0.745 247 L CB -0.267 41.468 42.059 -0.540 0.000 0.892 247 L HN 0.162 nan 8.230 nan 0.000 0.431 248 M N -1.435 118.138 119.600 -0.044 0.000 2.175 248 M HA -0.068 4.412 4.480 -0.001 0.000 0.264 248 M C 1.981 178.314 176.300 0.054 0.000 1.063 248 M CA 1.815 57.137 55.300 0.036 0.000 1.119 248 M CB -0.492 32.169 32.600 0.100 0.000 1.377 248 M HN 0.364 nan 8.290 nan 0.000 0.415 249 G N 0.383 109.221 108.800 0.063 0.000 2.421 249 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 249 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 249 G C 1.532 176.405 174.900 -0.044 0.000 1.171 249 G CA 0.850 45.956 45.100 0.010 0.000 0.775 249 G HN 0.432 nan 8.290 nan 0.000 0.543 250 K N 0.586 120.934 120.400 -0.087 0.000 2.057 250 K HA 0.055 4.374 4.320 -0.001 0.000 0.207 250 K C 2.963 179.536 176.600 -0.045 0.000 1.049 250 K CA 0.903 57.150 56.287 -0.067 0.000 0.931 250 K CB -0.221 32.230 32.500 -0.081 0.000 0.714 250 K HN 0.266 nan 8.250 nan 0.000 0.440 251 A N 1.652 124.445 122.820 -0.046 0.000 1.883 251 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 251 A C 2.162 179.729 177.584 -0.028 0.000 1.186 251 A CA 1.373 53.389 52.037 -0.035 0.000 0.624 251 A CB -0.735 18.243 19.000 -0.036 0.000 0.822 251 A HN 0.159 nan 8.150 nan 0.000 0.444 252 L N -0.591 120.619 121.223 -0.022 0.000 2.046 252 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 252 L C 2.886 179.750 176.870 -0.011 0.000 1.077 252 L CA 1.462 56.291 54.840 -0.017 0.000 0.747 252 L CB -0.437 41.616 42.059 -0.010 0.000 0.896 252 L HN 0.329 nan 8.230 nan 0.000 0.432 253 S N -0.359 115.335 115.700 -0.009 0.000 2.368 253 S HA -0.194 4.276 4.470 -0.001 0.000 0.225 253 S C 2.205 176.798 174.600 -0.013 0.000 1.030 253 S CA 1.597 59.791 58.200 -0.009 0.000 0.999 253 S CB -0.259 62.933 63.200 -0.013 0.000 0.844 253 S HN 0.646 nan 8.310 nan 0.000 0.459 254 S N 1.647 117.336 115.700 -0.018 0.000 2.402 254 S HA -0.000 4.469 4.470 -0.001 0.000 0.229 254 S C 0.965 175.555 174.600 -0.017 0.000 1.021 254 S CA 0.572 58.762 58.200 -0.018 0.000 0.974 254 S CB -0.833 62.355 63.200 -0.021 0.000 0.800 254 S HN 0.659 nan 8.310 nan 0.000 0.484 255 I N 0.000 120.559 120.570 -0.018 0.000 2.984 255 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 255 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 255 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494