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 2qo0_1_A DATA FIRST_RESID -10 DATA SEQUENCE MTEIATTSGA XRSVGLLSVG AYRPERVVTN DEICQXXXXX XEWIYTRTGI DATA SEQUENCE KTRRFAADDE SAASMATEAC RRALSNAGLS AADIDGVIVT TNTHFLQTPP DATA SEQUENCE AAPMVAASLG AKGILGFDLS AGCAGFGYAL GAAADMIRGG GAATMLVVGT DATA SEQUENCE EKLSPTIDMY DRGNCFIFAD GAAAVVVGET PFQGIGPTVA GSDGEQADAI DATA SEQUENCE RQDIDWITFA QNRPFVRLEG PAVFRWAAFK MGDVGRRAMD AAGVRPDQID DATA SEQUENCE VFVPHQFNSR INELLVKNLQ LRPAVVANDI EHTGNTSAAS IPLAMAELLT DATA SEQUENCE TGAAKPGDLA LLIGYGAGLS YAAQVVRK 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 -10 M HA 0.000 nan 4.480 nan 0.000 0.227 -10 M C 0.000 176.300 176.300 -0.000 0.000 1.140 -10 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 -10 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 -9 T N 1.200 115.754 114.554 -0.001 0.000 2.939 -9 T HA -0.007 4.343 4.350 -0.001 0.000 0.312 -9 T C 0.157 174.857 174.700 -0.000 0.000 1.064 -9 T CA 0.363 62.463 62.100 -0.001 0.000 1.136 -9 T CB 0.486 69.353 68.868 -0.001 0.000 1.035 -9 T HN 0.540 nan 8.240 nan 0.000 0.538 -8 E N 1.988 122.188 120.200 -0.000 0.000 2.344 -8 E HA 0.191 4.541 4.350 -0.001 0.000 0.270 -8 E C -0.567 176.033 176.600 -0.000 0.000 1.021 -8 E CA -0.256 56.144 56.400 0.000 0.000 0.887 -8 E CB 0.359 30.059 29.700 0.000 0.000 0.997 -8 E HN 0.466 nan 8.360 nan 0.000 0.429 -7 I N 3.845 124.415 120.570 -0.000 0.000 2.354 -7 I HA 0.273 4.442 4.170 -0.001 0.000 0.292 -7 I C 0.313 176.431 176.117 0.000 0.000 0.989 -7 I CA -0.814 60.486 61.300 -0.000 0.000 1.188 -7 I CB 1.566 39.566 38.000 -0.001 0.000 1.342 -7 I HN 0.601 nan 8.210 nan 0.000 0.457 -6 A N 4.857 127.677 122.820 0.001 0.000 2.531 -6 A HA 0.276 4.596 4.320 -0.001 0.000 0.236 -6 A C 0.222 177.807 177.584 0.002 0.000 1.062 -6 A CA 0.347 52.385 52.037 0.001 0.000 0.760 -6 A CB -0.121 18.880 19.000 0.001 0.000 0.995 -6 A HN 0.693 nan 8.150 nan 0.000 0.501 -5 T N 2.184 116.739 114.554 0.002 0.000 2.795 -5 T HA 0.607 4.957 4.350 -0.001 0.000 0.282 -5 T C 0.430 175.132 174.700 0.003 0.000 0.980 -5 T CA 0.220 62.322 62.100 0.003 0.000 1.012 -5 T CB 1.061 69.931 68.868 0.003 0.000 0.936 -5 T HN 1.004 nan 8.240 nan 0.000 0.457 -4 T N -0.412 114.144 114.554 0.004 0.000 2.907 -4 T HA 0.878 5.228 4.350 -0.001 0.000 0.290 -4 T C -0.559 174.143 174.700 0.005 0.000 1.066 -4 T CA -0.857 61.245 62.100 0.004 0.000 1.012 -4 T CB 1.840 70.710 68.868 0.004 0.000 1.184 -4 T HN 0.642 nan 8.240 nan 0.000 0.522 -3 S N -0.838 114.864 115.700 0.004 0.000 2.596 -3 S HA 0.872 5.341 4.470 -0.001 0.000 0.270 -3 S C 0.009 174.611 174.600 0.003 0.000 1.155 -3 S CA -0.544 57.659 58.200 0.004 0.000 0.827 -3 S CB 1.357 64.559 63.200 0.004 0.000 1.130 -3 S HN 1.352 nan 8.310 nan 0.000 0.467 -2 G N 0.169 108.971 108.800 0.004 0.000 3.122 -2 G HA2 0.791 4.751 3.960 -0.001 0.000 0.180 -2 G HA3 0.791 4.751 3.960 -0.001 0.000 0.180 -2 G C 0.149 175.048 174.900 -0.001 0.000 1.279 -2 G CA -0.509 44.592 45.100 0.002 0.000 0.987 -2 G HN 1.220 nan 8.290 nan 0.000 0.589 2 S N 1.868 117.566 115.700 -0.003 0.000 2.430 2 S HA 0.474 4.944 4.470 -0.001 0.000 0.289 2 S C 0.062 174.667 174.600 0.008 0.000 1.143 2 S CA -0.381 57.824 58.200 0.008 0.000 1.067 2 S CB 1.321 64.515 63.200 -0.011 0.000 0.964 2 S HN 0.195 nan 8.310 nan 0.000 0.485 3 V N 1.083 121.010 119.914 0.022 0.000 2.823 3 V HA 1.096 5.216 4.120 -0.001 0.000 0.312 3 V C 0.145 176.259 176.094 0.034 0.000 1.072 3 V CA -0.484 61.828 62.300 0.021 0.000 0.937 3 V CB 1.513 33.345 31.823 0.015 0.000 1.013 3 V HN 0.840 nan 8.190 nan 0.000 0.430 4 G N 2.226 111.047 108.800 0.034 0.000 2.721 4 G HA2 0.603 4.563 3.960 -0.001 0.000 0.296 4 G HA3 0.603 4.563 3.960 -0.001 0.000 0.296 4 G C -1.546 173.380 174.900 0.043 0.000 1.383 4 G CA -1.203 43.924 45.100 0.045 0.000 0.788 4 G HN 0.922 nan 8.290 nan 0.000 0.500 5 L N 1.515 122.770 121.223 0.054 0.000 2.278 5 L HA 0.312 4.652 4.340 -0.001 0.000 0.287 5 L C 1.233 178.134 176.870 0.051 0.000 1.072 5 L CA -0.467 54.408 54.840 0.059 0.000 0.819 5 L CB 1.083 43.189 42.059 0.078 0.000 1.176 5 L HN 0.400 nan 8.230 nan 0.000 0.435 6 L N 1.947 123.195 121.223 0.042 0.000 2.209 6 L HA 0.065 4.405 4.340 -0.001 0.000 0.207 6 L C 0.908 177.800 176.870 0.036 0.000 1.094 6 L CA 0.494 55.356 54.840 0.035 0.000 0.790 6 L CB -0.139 41.936 42.059 0.026 0.000 0.932 6 L HN 0.828 nan 8.230 nan 0.000 0.447 7 S N -2.119 113.606 115.700 0.041 0.000 2.611 7 S HA 0.549 5.019 4.470 -0.001 0.000 0.268 7 S C -1.216 173.413 174.600 0.049 0.000 1.156 7 S CA -0.814 57.410 58.200 0.040 0.000 0.817 7 S CB 2.341 65.560 63.200 0.031 0.000 1.122 7 S HN -0.181 nan 8.310 nan 0.000 0.466 8 V N 0.232 120.171 119.914 0.042 0.000 2.789 8 V HA 0.911 5.030 4.120 -0.001 0.000 0.311 8 V C 0.008 176.121 176.094 0.031 0.000 1.073 8 V CA 0.426 62.751 62.300 0.041 0.000 0.921 8 V CB 1.641 33.483 31.823 0.032 0.000 1.009 8 V HN 1.630 nan 8.190 nan 0.000 0.426 9 G N 3.848 112.669 108.800 0.034 0.000 2.591 9 G HA2 0.865 4.825 3.960 -0.001 0.000 0.306 9 G HA3 0.865 4.825 3.960 -0.001 0.000 0.306 9 G C -1.101 173.824 174.900 0.041 0.000 1.334 9 G CA -0.179 44.942 45.100 0.036 0.000 0.981 9 G HN 1.417 nan 8.290 nan 0.000 0.491 10 A N 0.837 123.686 122.820 0.049 0.000 2.414 10 A HA 0.769 5.089 4.320 -0.001 0.000 0.306 10 A C -1.919 175.734 177.584 0.115 0.000 1.054 10 A CA -0.693 51.376 52.037 0.052 0.000 0.724 10 A CB 1.763 20.765 19.000 0.004 0.000 1.267 10 A HN 1.187 nan 8.150 nan 0.000 0.418 11 Y N 1.592 121.889 120.300 -0.005 0.000 2.361 11 Y HA 0.694 5.244 4.550 -0.000 0.000 0.337 11 Y C -0.361 175.545 175.900 0.010 0.000 0.965 11 Y CA -0.580 57.523 58.100 0.004 0.000 1.091 11 Y CB 1.546 40.011 38.460 0.008 0.000 1.182 11 Y HN 0.721 nan 8.280 nan 0.000 0.450 12 R N 6.791 126.809 120.500 -0.803 0.000 2.534 12 R HA 0.480 4.819 4.340 -0.001 0.000 0.301 12 R C -2.762 173.007 176.300 -0.886 0.000 0.961 12 R CA -1.989 53.738 56.100 -0.621 0.000 0.871 12 R CB 1.513 31.649 30.300 -0.273 0.000 1.170 12 R HN 0.459 nan 8.270 nan 0.000 0.446 13 P HA -0.050 nan 4.420 nan 0.000 0.270 13 P C 0.013 177.250 177.300 -0.105 0.000 1.223 13 P CA -0.144 62.842 63.100 -0.189 0.000 0.785 13 P CB 0.629 32.364 31.700 0.059 0.000 0.923 14 E N 1.084 121.277 120.200 -0.013 0.000 2.216 14 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 14 E C 0.718 177.318 176.600 0.000 0.000 0.988 14 E CA 0.210 56.603 56.400 -0.011 0.000 0.834 14 E CB -0.090 29.621 29.700 0.019 0.000 0.772 14 E HN 0.306 nan 8.360 nan 0.000 0.479 15 R N 2.175 122.694 120.500 0.033 0.000 2.343 15 R HA 0.141 4.481 4.340 -0.001 0.000 0.326 15 R C -0.864 175.426 176.300 -0.017 0.000 1.055 15 R CA -0.226 55.888 56.100 0.023 0.000 0.961 15 R CB 0.620 30.960 30.300 0.066 0.000 0.978 15 R HN -0.062 nan 8.270 nan 0.000 0.443 16 V N 6.163 126.050 119.914 -0.044 0.000 2.455 16 V HA 0.123 4.243 4.120 -0.001 0.000 0.273 16 V C 0.083 176.102 176.094 -0.126 0.000 1.045 16 V CA -0.340 61.917 62.300 -0.072 0.000 0.976 16 V CB 1.294 33.084 31.823 -0.056 0.000 0.993 16 V HN 0.468 nan 8.190 nan 0.000 0.475 17 V N 5.010 124.796 119.914 -0.213 0.000 2.384 17 V HA 0.453 4.572 4.120 -0.001 0.000 0.287 17 V C 0.535 176.498 176.094 -0.219 0.000 1.020 17 V CA -0.472 61.636 62.300 -0.320 0.000 0.850 17 V CB 1.896 33.255 31.823 -0.773 0.000 0.987 17 V HN 1.020 nan 8.190 nan 0.000 0.436 18 T N 0.941 115.402 114.554 -0.154 0.000 2.881 18 T HA 0.254 4.604 4.350 -0.001 0.000 0.278 18 T C 1.010 175.652 174.700 -0.097 0.000 0.982 18 T CA -0.665 61.374 62.100 -0.102 0.000 0.989 18 T CB 0.809 69.633 68.868 -0.074 0.000 1.058 18 T HN 0.425 nan 8.240 nan 0.000 0.529 19 N N 0.774 119.434 118.700 -0.067 0.000 2.289 19 N HA -0.048 4.692 4.740 -0.001 0.000 0.184 19 N C 1.813 177.299 175.510 -0.039 0.000 1.016 19 N CA 1.410 54.433 53.050 -0.046 0.000 0.872 19 N CB -0.853 37.616 38.487 -0.029 0.000 0.973 19 N HN 0.937 nan 8.380 nan 0.000 0.433 20 D N 0.388 120.760 120.400 -0.046 0.000 2.363 20 D HA -0.003 4.637 4.640 -0.001 0.000 0.226 20 D C 1.396 177.676 176.300 -0.033 0.000 1.020 20 D CA 0.590 54.568 54.000 -0.037 0.000 0.892 20 D CB -0.167 40.609 40.800 -0.039 0.000 0.900 20 D HN 0.491 nan 8.370 nan 0.000 0.531 21 E N -1.434 118.739 120.200 -0.045 0.000 2.421 21 E HA 0.289 4.639 4.350 -0.001 0.000 0.209 21 E C 1.492 178.082 176.600 -0.017 0.000 0.871 21 E CA 0.516 56.892 56.400 -0.039 0.000 1.064 21 E CB 1.073 30.730 29.700 -0.071 0.000 1.075 21 E HN 0.589 nan 8.360 nan 0.000 0.513 22 I N 1.087 121.643 120.570 -0.022 0.000 3.257 22 I HA 0.569 4.738 4.170 -0.001 0.000 0.325 22 I C 0.594 176.734 176.117 0.038 0.000 1.287 22 I CA -0.054 61.269 61.300 0.038 0.000 1.263 22 I CB -1.290 36.743 38.000 0.055 0.000 1.550 22 I HN 0.413 nan 8.210 nan 0.000 0.505 23 C N -0.018 119.296 119.300 0.023 0.000 3.086 23 C HA 1.032 5.492 4.460 -0.001 0.000 0.362 23 C C 0.229 175.223 174.990 0.007 0.000 3.632 23 C CA 0.753 59.779 59.018 0.013 0.000 1.245 23 C CB 0.490 28.236 27.740 0.010 0.000 4.058 23 C HN 1.684 nan 8.230 nan 0.000 0.423 32 W N 0.838 122.162 121.300 0.041 0.000 3.123 32 W HA 0.437 5.097 4.660 -0.001 0.000 0.383 32 W C 1.512 178.055 176.519 0.040 0.000 1.102 32 W CA -0.341 57.029 57.345 0.042 0.000 1.865 32 W CB 0.601 30.074 29.460 0.021 0.000 1.111 32 W HN 0.209 nan 8.180 nan 0.000 0.621 33 I N 0.070 120.753 120.570 0.189 0.000 2.142 33 I HA -0.340 3.830 4.170 -0.001 0.000 0.240 33 I C 2.316 178.518 176.117 0.141 0.000 1.078 33 I CA 1.627 63.010 61.300 0.139 0.000 1.343 33 I CB -1.564 36.488 38.000 0.086 0.000 1.046 33 I HN 0.140 nan 8.210 nan 0.000 0.405 34 Y N 2.125 122.445 120.300 0.035 0.000 2.128 34 Y HA -0.295 4.254 4.550 -0.001 0.000 0.284 34 Y C 2.801 178.744 175.900 0.071 0.000 1.154 34 Y CA 2.380 60.491 58.100 0.017 0.000 1.149 34 Y CB -0.837 37.609 38.460 -0.024 0.000 0.976 34 Y HN 0.079 nan 8.280 nan 0.000 0.505 35 T N 1.045 115.601 114.554 0.004 0.000 2.720 35 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 35 T C 1.903 176.584 174.700 -0.033 0.000 1.037 35 T CA 1.711 63.811 62.100 -0.000 0.000 1.144 35 T CB -0.106 69.002 68.868 0.400 0.000 0.864 35 T HN 0.295 nan 8.240 nan 0.000 0.444 36 R N -0.200 120.328 120.500 0.047 0.000 2.210 36 R HA 0.139 4.479 4.340 -0.001 0.000 0.203 36 R C 2.127 178.459 176.300 0.052 0.000 1.010 36 R CA 0.917 57.047 56.100 0.050 0.000 1.008 36 R CB -0.191 30.159 30.300 0.082 0.000 0.923 36 R HN 0.296 nan 8.270 nan 0.000 0.469 37 T N -2.428 112.132 114.554 0.010 0.000 3.010 37 T HA 0.197 4.547 4.350 -0.001 0.000 0.253 37 T C 0.860 175.539 174.700 -0.034 0.000 0.939 37 T CA 0.973 63.089 62.100 0.027 0.000 0.910 37 T CB 0.444 69.337 68.868 0.040 0.000 1.226 37 T HN 0.398 nan 8.240 nan 0.000 0.508 38 G N 1.493 110.212 108.800 -0.136 0.000 2.159 38 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.227 38 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.227 38 G C -0.036 174.878 174.900 0.023 0.000 0.986 38 G CA 0.104 45.097 45.100 -0.178 0.000 0.651 38 G HN 0.590 nan 8.290 nan 0.000 0.523 39 I N 0.204 120.815 120.570 0.068 0.000 2.377 39 I HA 0.431 4.601 4.170 -0.001 0.000 0.293 39 I C 1.106 177.276 176.117 0.090 0.000 0.987 39 I CA -0.735 60.594 61.300 0.048 0.000 1.185 39 I CB 1.700 39.697 38.000 -0.006 0.000 1.341 39 I HN -0.012 nan 8.210 nan 0.000 0.455 40 K N 2.480 122.839 120.400 -0.069 0.000 2.273 40 K HA 0.182 4.502 4.320 -0.001 0.000 0.206 40 K C 0.394 176.939 176.600 -0.091 0.000 1.072 40 K CA 0.619 56.826 56.287 -0.134 0.000 0.953 40 K CB 0.632 32.937 32.500 -0.324 0.000 1.043 40 K HN 0.801 nan 8.250 nan 0.000 0.477 41 T N -0.173 114.331 114.554 -0.084 0.000 2.865 41 T HA 0.551 4.900 4.350 -0.001 0.000 0.294 41 T C -0.922 173.770 174.700 -0.013 0.000 1.119 41 T CA -1.136 60.956 62.100 -0.013 0.000 1.007 41 T CB 2.412 71.335 68.868 0.090 0.000 1.225 41 T HN 0.137 nan 8.240 nan 0.000 0.515 42 R N -0.213 120.259 120.500 -0.047 0.000 2.831 42 R HA 0.647 4.987 4.340 -0.001 0.000 0.266 42 R C -1.435 174.854 176.300 -0.019 0.000 1.051 42 R CA -1.118 54.980 56.100 -0.002 0.000 0.943 42 R CB 1.112 31.445 30.300 0.056 0.000 1.228 42 R HN 0.494 nan 8.270 nan 0.000 0.467 43 R N 0.847 121.396 120.500 0.081 0.000 2.346 43 R HA 0.484 4.823 4.340 -0.001 0.000 0.311 43 R C -0.906 175.623 176.300 0.382 0.000 0.983 43 R CA -0.690 55.477 56.100 0.112 0.000 0.880 43 R CB 0.398 30.722 30.300 0.040 0.000 1.100 43 R HN 0.399 nan 8.270 nan 0.000 0.453 44 F N 0.583 120.549 119.950 0.026 0.000 2.469 44 F HA 0.502 5.029 4.527 -0.000 0.000 0.332 44 F C 0.802 176.637 175.800 0.059 0.000 1.103 44 F CA -1.870 56.161 58.000 0.051 0.000 0.979 44 F CB 1.472 40.505 39.000 0.055 0.000 1.137 44 F HN 0.554 nan 8.300 nan 0.000 0.463 45 A N 2.123 125.064 122.820 0.202 0.000 2.406 45 A HA 0.650 4.970 4.320 -0.001 0.000 0.243 45 A C 0.159 177.832 177.584 0.148 0.000 1.082 45 A CA 0.034 52.170 52.037 0.166 0.000 0.786 45 A CB -0.028 19.059 19.000 0.145 0.000 1.029 45 A HN 0.933 nan 8.150 nan 0.000 0.495 46 A N 0.237 123.138 122.820 0.135 0.000 2.313 46 A HA 0.407 4.726 4.320 -0.001 0.000 0.261 46 A C 0.755 178.390 177.584 0.085 0.000 1.090 46 A CA 0.024 52.125 52.037 0.106 0.000 0.807 46 A CB 0.008 19.065 19.000 0.095 0.000 1.055 46 A HN 0.807 nan 8.150 nan 0.000 0.492 47 D N 0.452 120.893 120.400 0.069 0.000 2.149 47 D HA -0.157 4.482 4.640 -0.001 0.000 0.198 47 D C 1.167 177.495 176.300 0.047 0.000 0.990 47 D CA 1.845 55.876 54.000 0.052 0.000 0.839 47 D CB -0.147 40.677 40.800 0.041 0.000 0.948 47 D HN 0.757 nan 8.370 nan 0.000 0.460 48 D N 0.360 120.787 120.400 0.046 0.000 2.355 48 D HA -0.056 4.584 4.640 -0.001 0.000 0.218 48 D C 0.421 176.746 176.300 0.042 0.000 1.004 48 D CA 0.230 54.252 54.000 0.038 0.000 0.880 48 D CB 0.058 40.876 40.800 0.031 0.000 0.911 48 D HN 0.261 nan 8.370 nan 0.000 0.528 49 E N 0.575 120.811 120.200 0.059 0.000 2.283 49 E HA 0.386 4.735 4.350 -0.001 0.000 0.267 49 E C -0.102 176.542 176.600 0.074 0.000 1.045 49 E CA -0.466 55.972 56.400 0.063 0.000 0.884 49 E CB 1.451 31.209 29.700 0.098 0.000 1.106 49 E HN 0.162 nan 8.360 nan 0.000 0.408 50 S N -0.476 115.262 115.700 0.064 0.000 2.651 50 S HA 0.541 5.011 4.470 -0.001 0.000 0.279 50 S C 0.570 175.204 174.600 0.056 0.000 1.148 50 S CA -0.326 57.920 58.200 0.077 0.000 0.837 50 S CB 1.356 64.600 63.200 0.073 0.000 1.138 50 S HN 0.518 nan 8.310 nan 0.000 0.478 51 A N 1.162 124.003 122.820 0.036 0.000 1.917 51 A HA 0.100 4.420 4.320 -0.001 0.000 0.219 51 A C 2.295 179.887 177.584 0.015 0.000 1.182 51 A CA 2.388 54.433 52.037 0.012 0.000 0.633 51 A CB -1.670 17.302 19.000 -0.046 0.000 0.819 51 A HN 1.536 nan 8.150 nan 0.000 0.448 52 A N 0.050 122.891 122.820 0.036 0.000 1.898 52 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 52 A C 2.548 180.119 177.584 -0.022 0.000 1.181 52 A CA 2.342 54.379 52.037 -0.001 0.000 0.620 52 A CB -0.979 18.043 19.000 0.037 0.000 0.819 52 A HN 1.049 nan 8.150 nan 0.000 0.442 53 S N -0.225 115.466 115.700 -0.016 0.000 2.368 53 S HA -0.160 4.310 4.470 -0.001 0.000 0.224 53 S C 2.045 176.572 174.600 -0.121 0.000 1.029 53 S CA 1.701 59.866 58.200 -0.059 0.000 0.988 53 S CB -0.630 62.542 63.200 -0.046 0.000 0.838 53 S HN 0.489 nan 8.310 nan 0.000 0.462 54 M N 1.528 121.078 119.600 -0.084 0.000 2.229 54 M HA 0.058 4.538 4.480 -0.001 0.000 0.264 54 M C 2.722 178.990 176.300 -0.052 0.000 1.063 54 M CA 1.337 56.575 55.300 -0.103 0.000 1.114 54 M CB -0.736 31.938 32.600 0.122 0.000 1.387 54 M HN 0.567 nan 8.290 nan 0.000 0.420 55 A N 0.164 122.969 122.820 -0.025 0.000 1.902 55 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 55 A C 2.207 179.767 177.584 -0.040 0.000 1.181 55 A CA 2.202 54.229 52.037 -0.017 0.000 0.623 55 A CB -1.110 17.873 19.000 -0.028 0.000 0.818 55 A HN 0.426 nan 8.150 nan 0.000 0.443 56 T N -0.290 114.224 114.554 -0.066 0.000 2.652 56 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 56 T C 1.929 176.581 174.700 -0.080 0.000 1.039 56 T CA 1.502 63.560 62.100 -0.069 0.000 1.153 56 T CB -0.262 68.561 68.868 -0.074 0.000 0.863 56 T HN 0.424 nan 8.240 nan 0.000 0.428 57 E N 1.020 121.133 120.200 -0.145 0.000 2.085 57 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 57 E C 2.497 179.070 176.600 -0.045 0.000 0.994 57 E CA 1.335 57.636 56.400 -0.164 0.000 0.801 57 E CB -0.525 28.907 29.700 -0.446 0.000 0.743 57 E HN 0.483 nan 8.360 nan 0.000 0.453 58 A N 0.277 123.097 122.820 0.001 0.000 1.933 58 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 58 A C 2.669 180.272 177.584 0.031 0.000 1.175 58 A CA 1.537 53.610 52.037 0.059 0.000 0.628 58 A CB -0.881 18.166 19.000 0.078 0.000 0.814 58 A HN 0.383 nan 8.150 nan 0.000 0.444 59 C N -1.387 117.918 119.300 0.008 0.000 2.440 59 C HA -0.016 4.444 4.460 -0.001 0.000 0.278 59 C C 2.837 177.828 174.990 0.001 0.000 1.295 59 C CA 0.964 59.984 59.018 0.004 0.000 1.738 59 C CB -1.298 26.435 27.740 -0.012 0.000 1.987 59 C HN 0.621 nan 8.230 nan 0.000 0.492 60 R N 0.446 120.941 120.500 -0.008 0.000 2.073 60 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 60 R C 2.456 178.760 176.300 0.007 0.000 1.134 60 R CA 1.443 57.539 56.100 -0.006 0.000 0.952 60 R CB -0.206 30.084 30.300 -0.017 0.000 0.850 60 R HN 0.552 nan 8.270 nan 0.000 0.433 61 R N -0.281 120.229 120.500 0.018 0.000 2.092 61 R HA -0.043 4.297 4.340 -0.001 0.000 0.231 61 R C 2.233 178.548 176.300 0.026 0.000 1.119 61 R CA 1.232 57.349 56.100 0.028 0.000 0.970 61 R CB -0.228 30.100 30.300 0.047 0.000 0.864 61 R HN 0.206 nan 8.270 nan 0.000 0.440 62 A N 1.096 123.932 122.820 0.026 0.000 1.930 62 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 62 A C 2.123 179.719 177.584 0.021 0.000 1.175 62 A CA 0.954 53.007 52.037 0.027 0.000 0.627 62 A CB -0.363 18.658 19.000 0.034 0.000 0.815 62 A HN 0.149 nan 8.150 nan 0.000 0.443 63 L N -0.649 120.582 121.223 0.014 0.000 2.027 63 L HA -0.153 4.186 4.340 -0.001 0.000 0.206 63 L C 2.963 179.839 176.870 0.010 0.000 1.074 63 L CA 1.537 56.382 54.840 0.009 0.000 0.745 63 L CB -0.534 41.527 42.059 0.003 0.000 0.898 63 L HN 0.529 nan 8.230 nan 0.000 0.433 64 S N 0.450 116.157 115.700 0.011 0.000 2.370 64 S HA -0.203 4.267 4.470 -0.001 0.000 0.226 64 S C 1.809 176.417 174.600 0.013 0.000 1.033 64 S CA 1.821 60.027 58.200 0.011 0.000 1.011 64 S CB -0.295 62.913 63.200 0.012 0.000 0.852 64 S HN 0.434 nan 8.310 nan 0.000 0.457 65 N N 1.542 120.252 118.700 0.017 0.000 2.381 65 N HA 0.114 4.853 4.740 -0.001 0.000 0.182 65 N C 1.447 176.968 175.510 0.018 0.000 1.025 65 N CA 1.068 54.129 53.050 0.018 0.000 0.888 65 N CB -0.579 37.921 38.487 0.021 0.000 0.965 65 N HN 0.577 nan 8.380 nan 0.000 0.438 66 A N -0.318 122.513 122.820 0.017 0.000 2.238 66 A HA 0.425 4.745 4.320 -0.001 0.000 0.210 66 A C 1.464 179.056 177.584 0.013 0.000 1.179 66 A CA 0.627 52.674 52.037 0.017 0.000 0.827 66 A CB -0.253 18.758 19.000 0.017 0.000 0.856 66 A HN 0.240 nan 8.150 nan 0.000 0.488 67 G N -0.882 107.925 108.800 0.011 0.000 2.160 67 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.251 67 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.251 67 G C -0.012 174.892 174.900 0.006 0.000 1.008 67 G CA 0.646 45.751 45.100 0.009 0.000 0.724 67 G HN 0.475 nan 8.290 nan 0.000 0.514 68 L N 0.232 121.459 121.223 0.006 0.000 2.322 68 L HA 0.799 5.139 4.340 -0.001 0.000 0.269 68 L C 0.874 177.745 176.870 0.002 0.000 1.012 68 L CA -0.463 54.379 54.840 0.004 0.000 0.815 68 L CB 2.009 44.070 42.059 0.004 0.000 1.295 68 L HN 0.361 nan 8.230 nan 0.000 0.438 69 S N 0.009 115.708 115.700 -0.000 0.000 2.747 69 S HA 0.579 5.049 4.470 -0.001 0.000 0.300 69 S C 0.793 175.390 174.600 -0.004 0.000 1.121 69 S CA -0.057 58.142 58.200 -0.002 0.000 0.995 69 S CB 1.752 64.950 63.200 -0.003 0.000 1.113 69 S HN 0.694 nan 8.310 nan 0.000 0.547 70 A N 0.931 123.747 122.820 -0.007 0.000 1.978 70 A HA 0.156 4.476 4.320 -0.001 0.000 0.220 70 A C 2.264 179.842 177.584 -0.009 0.000 1.170 70 A CA 1.807 53.838 52.037 -0.010 0.000 0.636 70 A CB -1.647 17.345 19.000 -0.012 0.000 0.810 70 A HN 1.458 nan 8.150 nan 0.000 0.448 71 A N -0.261 122.554 122.820 -0.007 0.000 2.178 71 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 71 A C 1.442 179.022 177.584 -0.006 0.000 1.157 71 A CA 1.540 53.573 52.037 -0.006 0.000 0.689 71 A CB -0.377 18.620 19.000 -0.005 0.000 0.787 71 A HN 0.499 nan 8.150 nan 0.000 0.465 72 D N -0.427 119.970 120.400 -0.005 0.000 2.347 72 D HA 0.061 4.700 4.640 -0.001 0.000 0.213 72 D C 0.206 176.502 176.300 -0.006 0.000 0.985 72 D CA 0.339 54.336 54.000 -0.005 0.000 0.879 72 D CB 0.146 40.944 40.800 -0.003 0.000 0.919 72 D HN 0.238 nan 8.370 nan 0.000 0.526 73 I N 1.772 122.336 120.570 -0.009 0.000 2.353 73 I HA 0.052 4.222 4.170 -0.001 0.000 0.293 73 I C 1.059 177.168 176.117 -0.014 0.000 0.992 73 I CA -0.361 60.931 61.300 -0.013 0.000 1.268 73 I CB 1.489 39.479 38.000 -0.017 0.000 1.387 73 I HN -0.239 nan 8.210 nan 0.000 0.478 74 D N 4.100 124.492 120.400 -0.014 0.000 2.346 74 D HA 0.207 4.847 4.640 -0.001 0.000 0.206 74 D C 0.910 177.199 176.300 -0.017 0.000 1.001 74 D CA 0.565 54.558 54.000 -0.011 0.000 0.871 74 D CB 1.260 42.056 40.800 -0.006 0.000 0.943 74 D HN 0.714 nan 8.370 nan 0.000 0.518 75 G N -0.250 108.532 108.800 -0.031 0.000 2.632 75 G HA2 0.433 4.392 3.960 -0.001 0.000 0.292 75 G HA3 0.433 4.392 3.960 -0.001 0.000 0.292 75 G C -2.050 172.799 174.900 -0.085 0.000 1.465 75 G CA -0.447 44.622 45.100 -0.053 0.000 0.824 75 G HN -0.005 nan 8.290 nan 0.000 0.509 76 V N 1.082 120.918 119.914 -0.131 0.000 2.686 76 V HA 0.757 4.877 4.120 -0.001 0.000 0.306 76 V C -1.056 174.864 176.094 -0.291 0.000 1.065 76 V CA -0.888 61.317 62.300 -0.159 0.000 0.894 76 V CB 1.550 33.308 31.823 -0.109 0.000 1.004 76 V HN 0.667 nan 8.190 nan 0.000 0.424 77 I N 6.703 127.084 120.570 -0.314 0.000 2.389 77 I HA 0.465 4.635 4.170 -0.001 0.000 0.288 77 I C -0.436 175.545 176.117 -0.227 0.000 0.999 77 I CA -0.871 60.158 61.300 -0.451 0.000 1.129 77 I CB 1.970 39.658 38.000 -0.519 0.000 1.288 77 I HN 0.291 nan 8.210 nan 0.000 0.444 78 V N 4.951 124.748 119.914 -0.195 0.000 2.432 78 V HA 0.308 4.427 4.120 -0.001 0.000 0.275 78 V C 0.304 176.371 176.094 -0.045 0.000 1.043 78 V CA -0.198 62.044 62.300 -0.097 0.000 0.925 78 V CB 1.535 33.288 31.823 -0.117 0.000 0.985 78 V HN 0.749 nan 8.190 nan 0.000 0.466 79 T N 3.856 118.422 114.554 0.019 0.000 2.807 79 T HA 0.675 5.025 4.350 -0.001 0.000 0.279 79 T C -0.520 174.219 174.700 0.065 0.000 0.993 79 T CA -0.102 62.037 62.100 0.065 0.000 0.970 79 T CB 1.275 70.217 68.868 0.124 0.000 0.950 79 T HN 0.956 nan 8.240 nan 0.000 0.441 80 T N 3.104 117.687 114.554 0.048 0.000 2.733 80 T HA 0.399 4.749 4.350 -0.001 0.000 0.312 80 T C -0.589 174.121 174.700 0.016 0.000 1.590 80 T CA -0.646 61.468 62.100 0.024 0.000 1.005 80 T CB 1.115 69.974 68.868 -0.016 0.000 1.528 80 T HN 0.569 nan 8.240 nan 0.000 0.496 81 N N 0.416 119.108 118.700 -0.013 0.000 2.159 81 N HA 0.115 4.855 4.740 -0.001 0.000 0.217 81 N C 0.343 175.795 175.510 -0.097 0.000 1.223 81 N CA 0.333 53.370 53.050 -0.021 0.000 0.896 81 N CB 1.171 39.651 38.487 -0.012 0.000 1.064 81 N HN 0.746 nan 8.380 nan 0.000 0.518 82 T N -2.571 111.847 114.554 -0.227 0.000 3.415 82 T HA 0.120 4.469 4.350 -0.001 0.000 0.282 82 T C -0.408 173.725 174.700 -0.945 0.000 1.007 82 T CA -0.392 61.309 62.100 -0.665 0.000 0.958 82 T CB -0.624 67.982 68.868 -0.437 0.000 1.171 82 T HN 0.043 nan 8.240 nan 0.000 0.500 83 H N 1.051 119.773 119.070 -0.579 0.000 2.846 83 H HA 0.418 4.973 4.556 -0.000 0.000 0.278 83 H C -0.412 174.689 175.328 -0.378 0.000 1.117 83 H CA -1.590 54.203 56.048 -0.426 0.000 1.406 83 H CB -0.227 29.422 29.762 -0.189 0.000 1.445 83 H HN 0.369 nan 8.280 nan 0.000 0.469 84 F N 5.997 125.750 119.950 -0.328 0.000 2.843 84 F HA 0.202 4.729 4.527 -0.000 0.000 0.290 84 F C -0.322 175.202 175.800 -0.460 0.000 1.221 84 F CA -0.239 57.559 58.000 -0.337 0.000 1.413 84 F CB -0.172 38.651 39.000 -0.295 0.000 1.019 84 F HN 0.258 nan 8.300 nan 0.000 0.512 85 L N 0.244 121.204 121.223 -0.438 0.000 2.408 85 L HA 0.319 4.659 4.340 -0.001 0.000 0.268 85 L C 0.911 177.711 176.870 -0.116 0.000 0.986 85 L CA -0.827 53.834 54.840 -0.297 0.000 0.820 85 L CB 2.059 43.926 42.059 -0.320 0.000 1.303 85 L HN -0.037 nan 8.230 nan 0.000 0.411 86 Q N 0.229 119.989 119.800 -0.065 0.000 2.079 86 Q HA 0.026 4.365 4.340 -0.001 0.000 0.200 86 Q C 0.531 176.556 176.000 0.041 0.000 0.974 86 Q CA 1.079 56.887 55.803 0.009 0.000 0.840 86 Q CB 0.257 28.998 28.738 0.006 0.000 0.898 86 Q HN 0.684 nan 8.270 nan 0.000 0.430 87 T N 0.512 115.082 114.554 0.028 0.000 2.853 87 T HA 0.412 4.762 4.350 -0.001 0.000 0.311 87 T C -2.687 172.042 174.700 0.049 0.000 1.307 87 T CA -1.431 60.703 62.100 0.055 0.000 1.019 87 T CB 1.968 70.856 68.868 0.034 0.000 1.264 87 T HN -0.092 nan 8.240 nan 0.000 0.497 88 P HA 0.444 nan 4.420 nan 0.000 0.274 88 P C -2.837 174.554 177.300 0.151 0.000 1.246 88 P CA -1.389 61.763 63.100 0.086 0.000 0.795 88 P CB -0.472 31.263 31.700 0.060 0.000 1.006 89 P HA 0.102 nan 4.420 nan 0.000 0.272 89 P C 0.483 177.658 177.300 -0.208 0.000 1.230 89 P CA -0.112 62.960 63.100 -0.048 0.000 0.788 89 P CB 0.253 31.943 31.700 -0.017 0.000 0.949 90 A N 1.951 124.439 122.820 -0.554 0.000 1.968 90 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 90 A C 2.101 179.554 177.584 -0.219 0.000 1.169 90 A CA 1.751 53.484 52.037 -0.506 0.000 0.638 90 A CB -1.569 17.028 19.000 -0.672 0.000 0.812 90 A HN 0.546 nan 8.150 nan 0.000 0.446 91 A N 0.737 123.455 122.820 -0.171 0.000 1.892 91 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 91 A C 0.237 177.771 177.584 -0.083 0.000 1.188 91 A CA 1.995 53.959 52.037 -0.122 0.000 0.631 91 A CB -1.698 17.228 19.000 -0.123 0.000 0.822 91 A HN 0.464 nan 8.150 nan 0.000 0.447 92 P HA -0.105 nan 4.420 nan 0.000 0.218 92 P C 1.620 178.899 177.300 -0.036 0.000 1.149 92 P CA 1.207 64.286 63.100 -0.036 0.000 0.817 92 P CB -0.205 31.485 31.700 -0.017 0.000 0.785 93 M N -1.140 118.435 119.600 -0.042 0.000 2.080 93 M HA -0.146 4.334 4.480 -0.001 0.000 0.260 93 M C 1.976 178.253 176.300 -0.039 0.000 1.068 93 M CA 1.701 56.982 55.300 -0.032 0.000 1.109 93 M CB -1.082 31.503 32.600 -0.024 0.000 1.342 93 M HN -0.209 nan 8.290 nan 0.000 0.405 94 V N 0.397 120.277 119.914 -0.057 0.000 2.295 94 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 94 V C 2.651 178.718 176.094 -0.045 0.000 1.049 94 V CA 2.002 64.269 62.300 -0.055 0.000 1.024 94 V CB -1.338 30.444 31.823 -0.067 0.000 0.648 94 V HN 0.538 nan 8.190 nan 0.000 0.447 95 A N 0.225 123.017 122.820 -0.046 0.000 1.873 95 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 95 A C 2.448 180.015 177.584 -0.028 0.000 1.193 95 A CA 2.610 54.625 52.037 -0.037 0.000 0.629 95 A CB -1.009 17.970 19.000 -0.036 0.000 0.826 95 A HN 0.610 nan 8.150 nan 0.000 0.447 96 A N -0.842 121.964 122.820 -0.025 0.000 1.902 96 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 96 A C 2.418 179.990 177.584 -0.020 0.000 1.181 96 A CA 2.091 54.117 52.037 -0.019 0.000 0.623 96 A CB -0.883 18.108 19.000 -0.015 0.000 0.818 96 A HN 0.476 nan 8.150 nan 0.000 0.443 97 S N -0.241 115.445 115.700 -0.024 0.000 2.419 97 S HA -0.043 4.426 4.470 -0.001 0.000 0.233 97 S C 1.555 176.139 174.600 -0.027 0.000 1.016 97 S CA 1.286 59.470 58.200 -0.026 0.000 0.974 97 S CB -0.348 62.833 63.200 -0.033 0.000 0.786 97 S HN 0.520 nan 8.310 nan 0.000 0.492 98 L N 0.389 121.595 121.223 -0.027 0.000 2.554 98 L HA 0.211 4.550 4.340 -0.001 0.000 0.226 98 L C 1.580 178.438 176.870 -0.019 0.000 1.137 98 L CA 0.417 55.242 54.840 -0.024 0.000 0.863 98 L CB -0.409 41.635 42.059 -0.025 0.000 0.985 98 L HN 0.478 nan 8.230 nan 0.000 0.451 99 G N 0.326 109.116 108.800 -0.017 0.000 2.130 99 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 99 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 99 G C 0.229 175.121 174.900 -0.013 0.000 0.999 99 G CA -0.028 45.063 45.100 -0.014 0.000 0.686 99 G HN 0.441 nan 8.290 nan 0.000 0.515 100 A N 0.351 123.162 122.820 -0.015 0.000 3.297 100 A HA 0.660 4.979 4.320 -0.001 0.000 0.304 100 A C 1.238 178.813 177.584 -0.015 0.000 0.963 100 A CA 0.713 52.742 52.037 -0.014 0.000 0.935 100 A CB -0.016 18.974 19.000 -0.016 0.000 1.093 100 A HN 0.855 nan 8.150 nan 0.000 0.480 101 K N -0.573 119.819 120.400 -0.013 0.000 2.360 101 K HA -0.050 4.269 4.320 -0.001 0.000 0.201 101 K C 1.206 177.800 176.600 -0.009 0.000 1.046 101 K CA 1.758 58.038 56.287 -0.012 0.000 0.945 101 K CB -0.027 32.467 32.500 -0.009 0.000 0.750 101 K HN 0.399 nan 8.250 nan 0.000 0.464 102 G N 2.207 111.002 108.800 -0.008 0.000 2.887 102 G HA2 0.122 4.082 3.960 -0.001 0.000 0.211 102 G HA3 0.122 4.082 3.960 -0.001 0.000 0.211 102 G C 0.736 175.634 174.900 -0.004 0.000 1.152 102 G CA -0.219 44.878 45.100 -0.005 0.000 0.769 102 G HN 0.431 nan 8.290 nan 0.000 0.541 103 I N 0.247 120.812 120.570 -0.009 0.000 2.696 103 I HA 0.500 4.669 4.170 -0.001 0.000 0.284 103 I C 0.668 176.780 176.117 -0.008 0.000 1.129 103 I CA -1.254 60.041 61.300 -0.009 0.000 1.410 103 I CB 0.753 38.743 38.000 -0.017 0.000 1.399 103 I HN -0.015 nan 8.210 nan 0.000 0.579 104 L N 4.044 125.267 121.223 0.001 0.000 2.479 104 L HA 0.824 5.164 4.340 -0.001 0.000 0.270 104 L C 0.316 177.180 176.870 -0.009 0.000 1.236 104 L CA 0.537 55.388 54.840 0.018 0.000 0.823 104 L CB -0.332 41.751 42.059 0.040 0.000 1.098 104 L HN 1.043 nan 8.230 nan 0.000 0.500 105 G N 0.810 109.621 108.800 0.018 0.000 2.361 105 G HA2 0.513 4.472 3.960 -0.001 0.000 0.299 105 G HA3 0.513 4.472 3.960 -0.001 0.000 0.299 105 G C -1.494 173.426 174.900 0.034 0.000 1.544 105 G CA -0.361 44.688 45.100 -0.086 0.000 0.860 105 G HN 1.292 nan 8.290 nan 0.000 0.610 106 F N -1.243 118.687 119.950 -0.034 0.000 2.745 106 F HA 0.819 5.345 4.527 -0.001 0.000 0.316 106 F C -1.558 174.213 175.800 -0.048 0.000 1.155 106 F CA -1.380 56.597 58.000 -0.039 0.000 0.937 106 F CB 1.285 40.266 39.000 -0.030 0.000 1.361 106 F HN 0.347 nan 8.300 nan 0.000 0.472 107 D N 1.714 122.255 120.400 0.235 0.000 2.168 107 D HA 0.536 5.175 4.640 -0.001 0.000 0.246 107 D C -1.278 175.164 176.300 0.236 0.000 1.050 107 D CA -0.061 54.005 54.000 0.111 0.000 0.857 107 D CB 2.338 43.149 40.800 0.018 0.000 1.169 107 D HN 0.758 nan 8.370 nan 0.000 0.453 108 L N 1.177 122.495 121.223 0.159 0.000 2.349 108 L HA 0.462 4.802 4.340 -0.001 0.000 0.278 108 L C -0.899 176.022 176.870 0.084 0.000 0.996 108 L CA -0.289 54.647 54.840 0.160 0.000 0.825 108 L CB 1.284 43.468 42.059 0.207 0.000 1.243 108 L HN 0.178 nan 8.230 nan 0.000 0.412 109 S N 3.759 119.487 115.700 0.047 0.000 2.530 109 S HA 0.744 5.214 4.470 -0.001 0.000 0.322 109 S C -0.024 174.577 174.600 0.002 0.000 1.085 109 S CA -0.292 57.929 58.200 0.034 0.000 1.096 109 S CB 1.573 64.792 63.200 0.030 0.000 0.988 109 S HN 0.700 nan 8.310 nan 0.000 0.466 110 A N 2.847 125.693 122.820 0.045 0.000 3.292 110 A HA 0.681 5.000 4.320 -0.001 0.000 0.231 110 A C 0.873 178.531 177.584 0.122 0.000 0.952 110 A CA -0.048 52.020 52.037 0.051 0.000 1.044 110 A CB -0.657 18.365 19.000 0.036 0.000 1.236 110 A HN 1.368 nan 8.150 nan 0.000 0.525 111 G N -0.154 108.697 108.800 0.085 0.000 2.614 111 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.303 111 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.303 111 G C 1.299 176.262 174.900 0.104 0.000 1.270 111 G CA 0.539 45.693 45.100 0.091 0.000 0.988 111 G HN 1.003 nan 8.290 nan 0.000 0.551 112 C N 1.272 120.622 119.300 0.084 0.000 2.446 112 C HA 0.342 4.801 4.460 -0.001 0.000 0.279 112 C C 3.333 178.342 174.990 0.031 0.000 1.366 112 C CA 1.773 60.776 59.018 -0.026 0.000 1.763 112 C CB -1.468 26.046 27.740 -0.377 0.000 1.929 112 C HN 1.130 nan 8.230 nan 0.000 0.509 113 A N 0.654 123.552 122.820 0.132 0.000 2.235 113 A HA 0.286 4.605 4.320 -0.001 0.000 0.208 113 A C 2.185 179.955 177.584 0.309 0.000 1.172 113 A CA 1.111 53.280 52.037 0.219 0.000 0.786 113 A CB -0.747 18.413 19.000 0.267 0.000 0.804 113 A HN 0.551 nan 8.150 nan 0.000 0.479 114 G N -0.281 108.689 108.800 0.284 0.000 2.469 114 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.220 114 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.220 114 G C 1.332 176.398 174.900 0.277 0.000 1.136 114 G CA 1.291 46.560 45.100 0.282 0.000 0.759 114 G HN 0.554 nan 8.290 nan 0.000 0.562 115 F N 2.257 122.292 119.950 0.142 0.000 2.102 115 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 115 F C 2.610 178.469 175.800 0.099 0.000 1.105 115 F CA 1.703 59.767 58.000 0.108 0.000 1.239 115 F CB -0.505 38.550 39.000 0.092 0.000 0.991 115 F HN 0.115 nan 8.300 nan 0.000 0.474 116 G N -1.193 107.668 108.800 0.101 0.000 2.418 116 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.217 116 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.217 116 G C 1.434 176.257 174.900 -0.127 0.000 1.158 116 G CA 1.033 46.102 45.100 -0.053 0.000 0.771 116 G HN 0.425 nan 8.290 nan 0.000 0.545 117 Y N 1.236 121.530 120.300 -0.009 0.000 2.181 117 Y HA 0.050 4.599 4.550 -0.001 0.000 0.288 117 Y C 3.116 178.991 175.900 -0.043 0.000 1.146 117 Y CA 0.810 58.904 58.100 -0.010 0.000 1.164 117 Y CB -0.455 38.018 38.460 0.022 0.000 0.982 117 Y HN 0.266 nan 8.280 nan 0.000 0.515 118 A N -0.261 122.602 122.820 0.072 0.000 1.898 118 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 118 A C 2.314 179.805 177.584 -0.154 0.000 1.181 118 A CA 1.182 53.200 52.037 -0.031 0.000 0.620 118 A CB -1.014 17.944 19.000 -0.070 0.000 0.819 118 A HN 0.468 nan 8.150 nan 0.000 0.442 119 L N -0.544 120.469 121.223 -0.350 0.000 2.012 119 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 119 L C 2.630 179.423 176.870 -0.129 0.000 1.073 119 L CA 1.856 56.502 54.840 -0.323 0.000 0.748 119 L CB -0.851 40.934 42.059 -0.457 0.000 0.891 119 L HN 0.489 nan 8.230 nan 0.000 0.431 120 G N -1.225 107.528 108.800 -0.078 0.000 2.418 120 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 120 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 120 G C 1.652 176.568 174.900 0.026 0.000 1.158 120 G CA 0.752 45.845 45.100 -0.011 0.000 0.771 120 G HN 0.557 nan 8.290 nan 0.000 0.545 121 A N 1.095 123.948 122.820 0.056 0.000 1.930 121 A HA 0.322 4.641 4.320 -0.001 0.000 0.217 121 A C 2.798 180.424 177.584 0.070 0.000 1.175 121 A CA 2.123 54.218 52.037 0.096 0.000 0.627 121 A CB -0.707 18.404 19.000 0.183 0.000 0.815 121 A HN 0.719 nan 8.150 nan 0.000 0.443 122 A N -0.009 122.821 122.820 0.016 0.000 1.873 122 A HA 0.176 4.495 4.320 -0.001 0.000 0.215 122 A C 2.528 180.113 177.584 0.002 0.000 1.186 122 A CA 2.071 54.104 52.037 -0.007 0.000 0.616 122 A CB -1.117 17.851 19.000 -0.053 0.000 0.823 122 A HN 1.054 nan 8.150 nan 0.000 0.442 123 A N 0.355 123.172 122.820 -0.004 0.000 1.873 123 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 123 A C 1.772 179.365 177.584 0.016 0.000 1.193 123 A CA 2.101 54.141 52.037 0.005 0.000 0.629 123 A CB -0.776 18.226 19.000 0.002 0.000 0.826 123 A HN 0.478 nan 8.150 nan 0.000 0.447 124 D N -0.931 119.484 120.400 0.024 0.000 2.144 124 D HA -0.157 4.483 4.640 -0.001 0.000 0.199 124 D C 1.891 178.210 176.300 0.031 0.000 0.984 124 D CA 1.515 55.532 54.000 0.030 0.000 0.834 124 D CB -0.361 40.461 40.800 0.038 0.000 0.955 124 D HN 0.566 nan 8.370 nan 0.000 0.465 125 M N -0.018 119.605 119.600 0.039 0.000 2.132 125 M HA -0.099 4.380 4.480 -0.001 0.000 0.263 125 M C 1.957 178.273 176.300 0.027 0.000 1.065 125 M CA 1.181 56.506 55.300 0.042 0.000 1.122 125 M CB 0.094 32.731 32.600 0.061 0.000 1.365 125 M HN -0.084 nan 8.290 nan 0.000 0.411 126 I N -0.278 120.303 120.570 0.019 0.000 2.202 126 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 126 I C 2.434 178.557 176.117 0.011 0.000 1.091 126 I CA 1.200 62.507 61.300 0.012 0.000 1.368 126 I CB -0.445 37.559 38.000 0.006 0.000 1.058 126 I HN 0.260 nan 8.210 nan 0.000 0.410 127 R N 0.610 121.118 120.500 0.012 0.000 2.120 127 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 127 R C 2.245 178.552 176.300 0.011 0.000 1.123 127 R CA 1.362 57.468 56.100 0.011 0.000 0.975 127 R CB -0.584 29.725 30.300 0.014 0.000 0.866 127 R HN 0.443 nan 8.270 nan 0.000 0.446 128 G N -0.707 108.102 108.800 0.014 0.000 2.650 128 G HA2 0.050 4.010 3.960 -0.001 0.000 0.214 128 G HA3 0.050 4.010 3.960 -0.001 0.000 0.214 128 G C 0.917 175.824 174.900 0.012 0.000 1.136 128 G CA 0.567 45.675 45.100 0.014 0.000 0.789 128 G HN 0.479 nan 8.290 nan 0.000 0.536 129 G N -1.174 107.633 108.800 0.011 0.000 2.157 129 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.248 129 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.248 129 G C 1.197 176.103 174.900 0.011 0.000 0.979 129 G CA 0.521 45.626 45.100 0.009 0.000 0.650 129 G HN 1.051 nan 8.290 nan 0.000 0.529 130 G N -0.529 108.281 108.800 0.016 0.000 2.650 130 G HA2 0.613 4.573 3.960 -0.001 0.000 0.214 130 G HA3 0.613 4.573 3.960 -0.001 0.000 0.214 130 G C 0.626 175.538 174.900 0.019 0.000 1.136 130 G CA 1.981 47.093 45.100 0.021 0.000 0.789 130 G HN 1.912 nan 8.290 nan 0.000 0.536 131 A N -2.220 120.609 122.820 0.014 0.000 2.601 131 A HA 0.761 5.081 4.320 -0.001 0.000 0.291 131 A C 0.281 177.867 177.584 0.004 0.000 1.075 131 A CA 0.370 52.413 52.037 0.008 0.000 0.671 131 A CB 0.457 19.461 19.000 0.007 0.000 1.277 131 A HN 0.782 nan 8.150 nan 0.000 0.417 132 A N -0.452 122.369 122.820 0.000 0.000 2.026 132 A HA 0.595 4.914 4.320 -0.001 0.000 0.201 132 A C 0.664 178.246 177.584 -0.003 0.000 1.318 132 A CA 1.554 53.590 52.037 -0.001 0.000 0.857 132 A CB 0.220 19.218 19.000 -0.003 0.000 0.939 132 A HN 1.175 nan 8.150 nan 0.000 0.476 133 T N 0.312 114.863 114.554 -0.004 0.000 2.971 133 T HA 0.660 5.009 4.350 -0.001 0.000 0.304 133 T C -0.755 173.938 174.700 -0.012 0.000 1.038 133 T CA -0.188 61.909 62.100 -0.006 0.000 1.007 133 T CB 1.504 70.370 68.868 -0.004 0.000 1.055 133 T HN 0.246 nan 8.240 nan 0.000 0.451 134 M N 2.450 122.041 119.600 -0.015 0.000 2.593 134 M HA 0.572 5.052 4.480 -0.001 0.000 0.290 134 M C -1.399 174.885 176.300 -0.026 0.000 1.244 134 M CA -0.927 54.355 55.300 -0.029 0.000 0.857 134 M CB 2.451 35.026 32.600 -0.042 0.000 1.738 134 M HN 0.329 nan 8.290 nan 0.000 0.461 135 L N 1.510 122.709 121.223 -0.039 0.000 2.317 135 L HA 0.691 5.031 4.340 -0.001 0.000 0.281 135 L C -1.087 175.755 176.870 -0.048 0.000 1.024 135 L CA -0.890 53.934 54.840 -0.027 0.000 0.810 135 L CB 1.871 43.914 42.059 -0.026 0.000 1.240 135 L HN 0.368 nan 8.230 nan 0.000 0.427 136 V N 4.139 124.048 119.914 -0.009 0.000 2.483 136 V HA 0.443 4.562 4.120 -0.001 0.000 0.297 136 V C -0.597 175.561 176.094 0.107 0.000 1.027 136 V CA -0.635 61.660 62.300 -0.008 0.000 0.855 136 V CB 2.200 33.981 31.823 -0.069 0.000 0.995 136 V HN 0.440 nan 8.190 nan 0.000 0.424 137 V N 4.629 124.595 119.914 0.086 0.000 2.577 137 V HA 0.873 4.992 4.120 -0.001 0.000 0.303 137 V C 0.357 176.538 176.094 0.145 0.000 1.042 137 V CA 0.004 62.377 62.300 0.121 0.000 0.872 137 V CB 1.843 33.693 31.823 0.046 0.000 0.998 137 V HN 0.936 nan 8.190 nan 0.000 0.423 138 G N 3.409 112.326 108.800 0.194 0.000 2.325 138 G HA2 0.567 4.527 3.960 -0.001 0.000 0.298 138 G HA3 0.567 4.527 3.960 -0.001 0.000 0.298 138 G C -0.389 174.556 174.900 0.075 0.000 1.134 138 G CA -0.118 45.074 45.100 0.154 0.000 0.876 138 G HN 0.942 nan 8.290 nan 0.000 0.452 139 T N 0.779 115.369 114.554 0.060 0.000 2.952 139 T HA 0.574 4.924 4.350 -0.001 0.000 0.305 139 T C -1.570 173.148 174.700 0.030 0.000 1.064 139 T CA -0.549 61.578 62.100 0.044 0.000 1.008 139 T CB 2.053 70.938 68.868 0.029 0.000 1.078 139 T HN 0.443 nan 8.240 nan 0.000 0.459 140 E N 2.278 122.502 120.200 0.039 0.000 2.291 140 E HA 0.397 4.746 4.350 -0.001 0.000 0.276 140 E C -1.398 175.224 176.600 0.037 0.000 0.896 140 E CA -0.525 55.889 56.400 0.023 0.000 0.774 140 E CB 1.624 31.350 29.700 0.044 0.000 1.227 140 E HN 0.525 nan 8.360 nan 0.000 0.413 141 K N 5.144 125.554 120.400 0.016 0.000 2.484 141 K HA 0.321 4.641 4.320 -0.001 0.000 0.226 141 K C 0.005 176.669 176.600 0.106 0.000 1.031 141 K CA -0.044 56.283 56.287 0.067 0.000 1.026 141 K CB 0.168 32.740 32.500 0.120 0.000 1.412 141 K HN 0.568 nan 8.250 nan 0.000 0.492 142 L N 1.430 122.676 121.223 0.038 0.000 2.416 142 L HA -0.068 4.271 4.340 -0.001 0.000 0.216 142 L C 2.125 178.967 176.870 -0.046 0.000 1.098 142 L CA 0.460 55.316 54.840 0.026 0.000 0.840 142 L CB -0.045 42.026 42.059 0.020 0.000 0.981 142 L HN 0.615 nan 8.230 nan 0.000 0.462 143 S N 0.768 116.318 115.700 -0.250 0.000 2.381 143 S HA -0.159 4.310 4.470 -0.001 0.000 0.230 143 S C -0.548 173.907 174.600 -0.241 0.000 1.052 143 S CA 1.368 59.212 58.200 -0.593 0.000 1.068 143 S CB -2.087 60.379 63.200 -1.224 0.000 0.918 143 S HN 0.276 nan 8.310 nan 0.000 0.448 144 P HA 0.077 nan 4.420 nan 0.000 0.233 144 P C 1.358 178.660 177.300 0.004 0.000 1.167 144 P CA 1.322 64.389 63.100 -0.054 0.000 0.770 144 P CB -0.395 31.226 31.700 -0.132 0.000 0.837 145 T N -4.038 110.550 114.554 0.057 0.000 3.107 145 T HA 0.181 4.530 4.350 -0.001 0.000 0.249 145 T C 0.612 175.489 174.700 0.295 0.000 1.096 145 T CA -0.052 62.116 62.100 0.113 0.000 1.012 145 T CB -0.688 68.235 68.868 0.090 0.000 0.977 145 T HN -0.054 nan 8.240 nan 0.000 0.527 146 I N 2.728 123.447 120.570 0.249 0.000 2.325 146 I HA 0.272 4.441 4.170 -0.001 0.000 0.291 146 I C -0.140 175.961 176.117 -0.026 0.000 1.019 146 I CA -0.788 60.614 61.300 0.170 0.000 1.302 146 I CB 0.983 39.067 38.000 0.141 0.000 1.401 146 I HN 0.051 nan 8.210 nan 0.000 0.485 147 D N 7.176 127.304 120.400 -0.454 0.000 2.338 147 D HA 0.072 4.712 4.640 -0.001 0.000 0.255 147 D C 0.858 176.938 176.300 -0.366 0.000 1.237 147 D CA -0.167 53.241 54.000 -0.985 0.000 0.883 147 D CB 0.940 41.150 40.800 -0.984 0.000 1.087 147 D HN 0.321 nan 8.370 nan 0.000 0.485 148 M N 3.726 123.179 119.600 -0.246 0.000 2.549 148 M HA -0.105 4.375 4.480 -0.001 0.000 0.260 148 M C 1.631 177.883 176.300 -0.080 0.000 1.076 148 M CA 0.847 56.097 55.300 -0.083 0.000 1.090 148 M CB -1.409 31.182 32.600 -0.016 0.000 1.418 148 M HN 0.648 nan 8.290 nan 0.000 0.486 149 Y N -1.393 118.827 120.300 -0.134 0.000 2.466 149 Y HA 0.149 4.698 4.550 -0.001 0.000 0.272 149 Y C 0.627 176.482 175.900 -0.076 0.000 1.169 149 Y CA 0.019 58.066 58.100 -0.089 0.000 1.285 149 Y CB -0.375 38.032 38.460 -0.090 0.000 1.078 149 Y HN 0.096 nan 8.280 nan 0.000 0.523 150 D N 0.517 120.861 120.400 -0.095 0.000 2.479 150 D HA 0.221 4.861 4.640 -0.001 0.000 0.218 150 D C 1.077 177.374 176.300 -0.006 0.000 1.131 150 D CA -0.402 53.567 54.000 -0.051 0.000 0.916 150 D CB 0.771 41.532 40.800 -0.064 0.000 1.022 150 D HN 0.340 nan 8.370 nan 0.000 0.515 151 R N 1.569 122.073 120.500 0.006 0.000 2.293 151 R HA 0.004 4.344 4.340 -0.001 0.000 0.219 151 R C 2.091 178.415 176.300 0.040 0.000 1.091 151 R CA 1.067 57.182 56.100 0.025 0.000 1.004 151 R CB -0.167 30.148 30.300 0.026 0.000 0.865 151 R HN 0.480 nan 8.270 nan 0.000 0.469 152 G N -0.060 108.766 108.800 0.043 0.000 2.432 152 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.219 152 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.219 152 G C 0.869 175.818 174.900 0.081 0.000 1.135 152 G CA 1.163 46.301 45.100 0.064 0.000 0.767 152 G HN 0.613 nan 8.290 nan 0.000 0.550 153 N N -1.629 117.121 118.700 0.083 0.000 2.036 153 N HA -0.059 4.680 4.740 -0.001 0.000 0.228 153 N C 1.555 177.124 175.510 0.100 0.000 1.368 153 N CA 0.599 53.708 53.050 0.098 0.000 0.846 153 N CB -0.953 37.658 38.487 0.206 0.000 1.145 153 N HN 0.255 nan 8.380 nan 0.000 0.502 154 C N -1.771 117.579 119.300 0.083 0.000 2.410 154 C HA 0.149 4.609 4.460 -0.001 0.000 0.281 154 C C 2.284 177.340 174.990 0.110 0.000 1.318 154 C CA 0.881 59.957 59.018 0.097 0.000 1.776 154 C CB -2.259 25.513 27.740 0.053 0.000 1.942 154 C HN 0.318 nan 8.230 nan 0.000 0.508 155 F N 0.369 120.355 119.950 0.061 0.000 2.776 155 F HA 0.490 5.017 4.527 -0.001 0.000 0.300 155 F C 1.964 177.760 175.800 -0.005 0.000 1.116 155 F CA 0.421 58.446 58.000 0.041 0.000 1.375 155 F CB -0.754 38.263 39.000 0.028 0.000 1.109 155 F HN 0.349 nan 8.300 nan 0.000 0.585 156 I N -1.092 119.428 120.570 -0.084 0.000 2.188 156 I HA 0.027 4.196 4.170 -0.001 0.000 0.237 156 I C 0.815 176.731 176.117 -0.334 0.000 1.073 156 I CA 0.856 61.962 61.300 -0.323 0.000 1.359 156 I CB -0.445 37.165 38.000 -0.650 0.000 1.083 156 I HN 0.189 nan 8.210 nan 0.000 0.412 157 F N 0.675 120.639 119.950 0.024 0.000 2.380 157 F HA 0.518 5.044 4.527 -0.001 0.000 0.325 157 F C 0.506 176.371 175.800 0.108 0.000 1.136 157 F CA -0.365 57.645 58.000 0.017 0.000 1.171 157 F CB 0.658 39.660 39.000 0.004 0.000 1.230 157 F HN 0.031 nan 8.300 nan 0.000 0.554 158 A N 0.723 123.718 122.820 0.291 0.000 2.515 158 A HA 0.651 4.970 4.320 -0.001 0.000 0.299 158 A C -1.891 175.786 177.584 0.156 0.000 1.179 158 A CA -0.881 51.315 52.037 0.265 0.000 0.656 158 A CB 1.216 20.363 19.000 0.245 0.000 1.306 158 A HN 0.534 nan 8.150 nan 0.000 0.459 159 D N -0.842 119.654 120.400 0.159 0.000 2.340 159 D HA 0.748 5.388 4.640 -0.001 0.000 0.240 159 D C 0.166 176.519 176.300 0.088 0.000 1.001 159 D CA 0.895 54.958 54.000 0.106 0.000 0.888 159 D CB 1.794 42.656 40.800 0.103 0.000 1.310 159 D HN 1.375 nan 8.370 nan 0.000 0.474 160 G N -0.896 107.957 108.800 0.088 0.000 2.356 160 G HA2 0.614 4.574 3.960 -0.001 0.000 0.300 160 G HA3 0.614 4.574 3.960 -0.001 0.000 0.300 160 G C -1.975 172.990 174.900 0.108 0.000 1.331 160 G CA -0.160 44.987 45.100 0.079 0.000 0.905 160 G HN 0.685 nan 8.290 nan 0.000 0.587 161 A N -1.251 121.647 122.820 0.129 0.000 2.574 161 A HA 1.106 5.426 4.320 -0.001 0.000 0.297 161 A C -0.381 177.250 177.584 0.078 0.000 1.062 161 A CA 0.424 52.525 52.037 0.107 0.000 0.686 161 A CB 1.407 20.486 19.000 0.131 0.000 1.285 161 A HN 2.615 nan 8.150 nan 0.000 0.403 162 A N 0.349 123.188 122.820 0.031 0.000 2.488 162 A HA 0.933 5.253 4.320 -0.001 0.000 0.298 162 A C -0.414 177.188 177.584 0.030 0.000 1.044 162 A CA 0.144 52.185 52.037 0.007 0.000 0.693 162 A CB 1.289 20.248 19.000 -0.068 0.000 1.272 162 A HN 2.535 nan 8.150 nan 0.000 0.402 163 A N 1.074 123.925 122.820 0.053 0.000 2.374 163 A HA 0.836 5.156 4.320 -0.001 0.000 0.317 163 A C -0.245 177.400 177.584 0.101 0.000 1.094 163 A CA -0.189 51.903 52.037 0.092 0.000 0.765 163 A CB 1.312 20.349 19.000 0.060 0.000 1.268 163 A HN 2.183 nan 8.150 nan 0.000 0.438 164 V N 0.119 120.125 119.914 0.153 0.000 2.628 164 V HA 0.794 4.913 4.120 -0.001 0.000 0.306 164 V C -0.248 175.894 176.094 0.079 0.000 1.045 164 V CA -0.813 61.565 62.300 0.131 0.000 0.905 164 V CB 1.229 33.178 31.823 0.210 0.000 0.997 164 V HN 0.622 nan 8.190 nan 0.000 0.436 165 V N 4.425 124.372 119.914 0.056 0.000 2.465 165 V HA 0.501 4.621 4.120 -0.001 0.000 0.279 165 V C 0.079 176.193 176.094 0.033 0.000 1.045 165 V CA -0.243 62.078 62.300 0.034 0.000 0.938 165 V CB 1.405 33.242 31.823 0.025 0.000 0.986 165 V HN 0.788 nan 8.190 nan 0.000 0.467 166 V N 3.989 123.914 119.914 0.018 0.000 2.540 166 V HA 0.999 5.119 4.120 -0.001 0.000 0.302 166 V C 0.468 176.566 176.094 0.007 0.000 1.035 166 V CA 0.130 62.438 62.300 0.013 0.000 0.873 166 V CB 1.260 33.082 31.823 -0.001 0.000 0.992 166 V HN 1.106 nan 8.190 nan 0.000 0.428 167 G N 2.733 111.540 108.800 0.011 0.000 2.489 167 G HA2 0.461 4.421 3.960 -0.001 0.000 0.305 167 G HA3 0.461 4.421 3.960 -0.001 0.000 0.305 167 G C -1.295 173.609 174.900 0.006 0.000 1.311 167 G CA -0.681 44.423 45.100 0.006 0.000 0.813 167 G HN 0.678 nan 8.290 nan 0.000 0.480 168 E N 0.140 120.339 120.200 -0.001 0.000 2.417 168 E HA 0.423 4.773 4.350 -0.001 0.000 0.261 168 E C 0.298 176.892 176.600 -0.009 0.000 1.000 168 E CA 0.163 56.558 56.400 -0.008 0.000 0.919 168 E CB 0.361 30.051 29.700 -0.017 0.000 0.955 168 E HN 0.588 nan 8.360 nan 0.000 0.455 169 T N 1.504 116.052 114.554 -0.010 0.000 2.930 169 T HA 0.385 4.734 4.350 -0.001 0.000 0.290 169 T C -2.048 172.613 174.700 -0.066 0.000 1.052 169 T CA -1.799 60.298 62.100 -0.007 0.000 1.017 169 T CB 1.495 70.386 68.868 0.038 0.000 1.137 169 T HN 0.233 nan 8.240 nan 0.000 0.511 170 P HA 0.171 nan 4.420 nan 0.000 0.220 170 P C -0.475 176.415 177.300 -0.683 0.000 1.148 170 P CA 0.819 63.695 63.100 -0.373 0.000 0.803 170 P CB -0.030 31.468 31.700 -0.337 0.000 0.782 171 F N -2.711 117.246 119.950 0.011 0.000 2.613 171 F HA 0.410 4.938 4.527 0.000 0.000 0.314 171 F C 0.366 176.173 175.800 0.013 0.000 1.075 171 F CA -1.510 56.497 58.000 0.011 0.000 0.945 171 F CB 0.812 39.819 39.000 0.011 0.000 1.310 171 F HN -0.510 nan 8.300 nan 0.000 0.467 172 Q N 0.967 120.897 119.800 0.216 0.000 2.262 172 Q HA 0.235 4.575 4.340 -0.001 0.000 0.298 172 Q C 0.712 176.779 176.000 0.111 0.000 1.083 172 Q CA 0.819 56.696 55.803 0.122 0.000 0.962 172 Q CB 0.895 29.690 28.738 0.096 0.000 1.104 172 Q HN 0.810 nan 8.270 nan 0.000 0.376 173 G N 3.694 112.545 108.800 0.084 0.000 2.850 173 G HA2 0.223 4.182 3.960 -0.001 0.000 0.211 173 G HA3 0.223 4.182 3.960 -0.001 0.000 0.211 173 G C 0.034 174.970 174.900 0.061 0.000 1.124 173 G CA -0.131 45.013 45.100 0.074 0.000 0.769 173 G HN 0.560 nan 8.290 nan 0.000 0.535 174 I N 1.428 122.029 120.570 0.052 0.000 2.439 174 I HA 0.436 4.606 4.170 -0.001 0.000 0.285 174 I C 0.771 176.912 176.117 0.039 0.000 1.021 174 I CA -0.914 60.412 61.300 0.043 0.000 1.091 174 I CB 2.006 40.024 38.000 0.031 0.000 1.242 174 I HN 0.036 nan 8.210 nan 0.000 0.439 175 G N 6.086 114.910 108.800 0.040 0.000 2.621 175 G HA2 0.465 4.424 3.960 -0.001 0.000 0.271 175 G HA3 0.465 4.424 3.960 -0.001 0.000 0.271 175 G C -2.679 172.238 174.900 0.030 0.000 1.236 175 G CA -1.076 44.046 45.100 0.036 0.000 0.958 175 G HN 0.292 nan 8.290 nan 0.000 0.512 176 P HA 0.204 nan 4.420 nan 0.000 0.269 176 P C -0.054 177.260 177.300 0.024 0.000 1.209 176 P CA 0.021 63.136 63.100 0.026 0.000 0.776 176 P CB 0.610 32.326 31.700 0.026 0.000 0.876 177 T N 1.917 116.482 114.554 0.017 0.000 2.794 177 T HA 0.246 4.596 4.350 -0.001 0.000 0.296 177 T C 0.107 174.815 174.700 0.014 0.000 0.949 177 T CA -0.229 61.872 62.100 0.002 0.000 1.101 177 T CB 0.205 69.062 68.868 -0.018 0.000 0.905 177 T HN 0.036 nan 8.240 nan 0.000 0.516 178 V N 3.176 123.105 119.914 0.026 0.000 2.347 178 V HA 0.752 4.871 4.120 -0.001 0.000 0.280 178 V C 0.186 176.330 176.094 0.082 0.000 1.021 178 V CA -0.466 61.877 62.300 0.072 0.000 0.847 178 V CB 0.709 32.589 31.823 0.096 0.000 0.990 178 V HN 1.131 nan 8.190 nan 0.000 0.444 179 A N 3.844 126.682 122.820 0.029 0.000 2.569 179 A HA 1.073 5.392 4.320 -0.001 0.000 0.290 179 A C -0.138 177.231 177.584 -0.358 0.000 1.136 179 A CA -0.098 51.810 52.037 -0.214 0.000 0.710 179 A CB 2.223 20.981 19.000 -0.404 0.000 1.303 179 A HN 1.416 nan 8.150 nan 0.000 0.413 180 G N -1.007 107.243 108.800 -0.918 0.000 2.342 180 G HA2 0.684 4.644 3.960 -0.001 0.000 0.297 180 G HA3 0.684 4.644 3.960 -0.001 0.000 0.297 180 G C -0.910 173.651 174.900 -0.564 0.000 1.313 180 G CA 0.365 45.078 45.100 -0.645 0.000 0.830 180 G HN 1.775 nan 8.290 nan 0.000 0.506 181 S N -1.084 114.567 115.700 -0.081 0.000 2.671 181 S HA 0.760 5.229 4.470 -0.001 0.000 0.277 181 S C -1.933 172.783 174.600 0.193 0.000 1.165 181 S CA -0.756 57.497 58.200 0.087 0.000 0.822 181 S CB 2.562 65.784 63.200 0.035 0.000 1.150 181 S HN 0.730 nan 8.310 nan 0.000 0.479 182 D N -0.099 120.357 120.400 0.093 0.000 2.405 182 D HA 0.398 5.038 4.640 -0.001 0.000 0.264 182 D C 0.983 177.245 176.300 -0.065 0.000 1.240 182 D CA -0.356 53.659 54.000 0.026 0.000 0.893 182 D CB 0.375 41.175 40.800 0.001 0.000 1.198 182 D HN 0.708 nan 8.370 nan 0.000 0.514 183 G N 1.416 110.202 108.800 -0.024 0.000 2.535 183 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.218 183 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.218 183 G C 1.084 175.960 174.900 -0.039 0.000 1.122 183 G CA 0.310 45.388 45.100 -0.036 0.000 0.769 183 G HN 0.461 nan 8.290 nan 0.000 0.549 184 E N -0.224 119.955 120.200 -0.034 0.000 2.358 184 E HA -0.015 4.334 4.350 -0.001 0.000 0.195 184 E C 1.469 178.038 176.600 -0.051 0.000 1.010 184 E CA 0.340 56.723 56.400 -0.029 0.000 0.856 184 E CB 0.117 29.811 29.700 -0.010 0.000 0.795 184 E HN 0.521 nan 8.360 nan 0.000 0.504 185 Q N -0.465 119.278 119.800 -0.094 0.000 2.206 185 Q HA 0.284 4.624 4.340 -0.001 0.000 0.265 185 Q C 1.209 177.134 176.000 -0.126 0.000 0.866 185 Q CA -0.224 55.505 55.803 -0.123 0.000 1.073 185 Q CB 1.091 29.705 28.738 -0.206 0.000 1.165 185 Q HN 0.125 nan 8.270 nan 0.000 0.465 186 A N 1.989 124.757 122.820 -0.087 0.000 2.024 186 A HA -0.230 4.090 4.320 -0.001 0.000 0.220 186 A C 1.829 179.385 177.584 -0.046 0.000 1.164 186 A CA 1.935 53.932 52.037 -0.067 0.000 0.643 186 A CB -0.232 18.741 19.000 -0.045 0.000 0.806 186 A HN 0.549 nan 8.150 nan 0.000 0.451 187 D N -0.038 120.339 120.400 -0.038 0.000 2.347 187 D HA 0.104 4.744 4.640 -0.001 0.000 0.215 187 D C 1.663 177.961 176.300 -0.004 0.000 0.976 187 D CA 1.003 54.992 54.000 -0.018 0.000 0.884 187 D CB -0.399 40.393 40.800 -0.013 0.000 0.915 187 D HN 0.358 nan 8.370 nan 0.000 0.526 188 A N 0.523 123.332 122.820 -0.018 0.000 1.972 188 A HA 0.063 4.383 4.320 -0.001 0.000 0.219 188 A C 1.340 178.964 177.584 0.067 0.000 1.169 188 A CA 0.718 52.760 52.037 0.009 0.000 0.635 188 A CB -0.266 18.710 19.000 -0.041 0.000 0.810 188 A HN 0.343 nan 8.150 nan 0.000 0.446 189 I N -0.537 120.073 120.570 0.066 0.000 2.512 189 I HA 0.418 4.587 4.170 -0.001 0.000 0.287 189 I C -0.354 175.800 176.117 0.062 0.000 1.069 189 I CA -0.593 60.783 61.300 0.128 0.000 1.056 189 I CB 1.948 40.084 38.000 0.227 0.000 1.229 189 I HN 0.451 nan 8.210 nan 0.000 0.429 190 R N 4.699 125.224 120.500 0.043 0.000 2.692 190 R HA 0.429 4.768 4.340 -0.001 0.000 0.269 190 R C -1.579 174.699 176.300 -0.036 0.000 1.030 190 R CA -0.969 55.127 56.100 -0.006 0.000 0.882 190 R CB 1.678 31.970 30.300 -0.014 0.000 1.250 190 R HN 0.569 nan 8.270 nan 0.000 0.465 191 Q N 1.510 121.261 119.800 -0.081 0.000 2.296 191 Q HA 0.036 4.376 4.340 -0.001 0.000 0.262 191 Q C -0.053 175.857 176.000 -0.151 0.000 0.981 191 Q CA 0.002 55.714 55.803 -0.152 0.000 0.905 191 Q CB 1.131 29.723 28.738 -0.243 0.000 1.186 191 Q HN 0.731 nan 8.270 nan 0.000 0.399 192 D N 4.213 124.526 120.400 -0.145 0.000 2.234 192 D HA -0.022 4.618 4.640 -0.001 0.000 0.205 192 D C 0.241 176.461 176.300 -0.134 0.000 0.962 192 D CA 0.860 54.798 54.000 -0.103 0.000 0.855 192 D CB 0.137 40.905 40.800 -0.053 0.000 0.951 192 D HN 0.468 nan 8.370 nan 0.000 0.500 193 I N 1.374 121.810 120.570 -0.223 0.000 2.466 193 I HA 0.191 4.361 4.170 -0.001 0.000 0.289 193 I C -0.811 175.127 176.117 -0.298 0.000 1.026 193 I CA -1.377 59.798 61.300 -0.208 0.000 1.078 193 I CB 1.991 39.860 38.000 -0.218 0.000 1.249 193 I HN -0.146 nan 8.210 nan 0.000 0.429 194 D N 3.535 123.829 120.400 -0.177 0.000 2.399 194 D HA -0.014 4.625 4.640 -0.001 0.000 0.241 194 D C 0.569 176.840 176.300 -0.049 0.000 1.133 194 D CA -0.135 53.771 54.000 -0.158 0.000 0.890 194 D CB 0.814 41.594 40.800 -0.033 0.000 1.201 194 D HN 0.489 nan 8.370 nan 0.000 0.432 195 W N 1.173 122.519 121.300 0.077 0.000 2.363 195 W HA -0.107 4.552 4.660 -0.000 0.000 0.296 195 W C 1.815 178.405 176.519 0.118 0.000 1.212 195 W CA -0.372 57.053 57.345 0.132 0.000 1.260 195 W CB -0.146 29.368 29.460 0.091 0.000 1.131 195 W HN 0.424 nan 8.180 nan 0.000 0.530 196 I N -0.040 120.702 120.570 0.287 0.000 2.286 196 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 196 I C 2.188 178.377 176.117 0.119 0.000 1.104 196 I CA 1.546 62.942 61.300 0.159 0.000 1.397 196 I CB -1.629 36.436 38.000 0.109 0.000 1.072 196 I HN -0.060 nan 8.210 nan 0.000 0.417 197 T N 1.495 116.119 114.554 0.118 0.000 2.720 197 T HA -0.223 4.127 4.350 -0.001 0.000 0.268 197 T C 1.736 176.523 174.700 0.145 0.000 1.037 197 T CA 1.480 63.638 62.100 0.096 0.000 1.144 197 T CB -0.497 68.412 68.868 0.068 0.000 0.864 197 T HN 0.216 nan 8.240 nan 0.000 0.444 198 F N 2.496 122.460 119.950 0.024 0.000 2.075 198 F HA 0.003 4.530 4.527 -0.001 0.000 0.297 198 F C 2.486 178.318 175.800 0.053 0.000 1.113 198 F CA 0.916 58.935 58.000 0.032 0.000 1.218 198 F CB -1.096 37.928 39.000 0.040 0.000 0.984 198 F HN 0.150 nan 8.300 nan 0.000 0.472 199 A N -0.166 122.551 122.820 -0.172 0.000 1.978 199 A HA -0.236 4.084 4.320 -0.001 0.000 0.220 199 A C 2.114 179.591 177.584 -0.178 0.000 1.170 199 A CA 1.842 53.707 52.037 -0.286 0.000 0.636 199 A CB -0.848 18.084 19.000 -0.113 0.000 0.810 199 A HN 0.658 nan 8.150 nan 0.000 0.448 200 Q N -1.043 118.713 119.800 -0.073 0.000 2.378 200 Q HA 0.003 4.343 4.340 -0.001 0.000 0.205 200 Q C 1.021 176.998 176.000 -0.039 0.000 0.954 200 Q CA 0.911 56.688 55.803 -0.043 0.000 0.901 200 Q CB 0.110 28.845 28.738 -0.005 0.000 0.981 200 Q HN 0.734 nan 8.270 nan 0.000 0.483 201 N N -0.095 118.581 118.700 -0.039 0.000 3.458 201 N HA 0.131 4.871 4.740 -0.001 0.000 0.228 201 N C -0.094 175.407 175.510 -0.016 0.000 1.248 201 N CA 0.065 53.111 53.050 -0.007 0.000 1.187 201 N CB 0.675 39.188 38.487 0.044 0.000 1.130 201 N HN 0.010 nan 8.380 nan 0.000 0.812 202 R N 1.159 121.419 120.500 -0.401 0.000 2.854 202 R HA 0.680 5.020 4.340 -0.001 0.000 0.271 202 R C -3.039 172.687 176.300 -0.957 0.000 0.994 202 R CA -1.459 53.948 56.100 -1.155 0.000 0.945 202 R CB 0.904 30.685 30.300 -0.865 0.000 1.194 202 R HN -0.036 nan 8.270 nan 0.000 0.476 203 P HA 0.284 nan 4.420 nan 0.000 0.275 203 P C -1.303 175.494 177.300 -0.838 0.000 1.228 203 P CA -0.212 62.397 63.100 -0.819 0.000 0.786 203 P CB 0.376 31.454 31.700 -1.036 0.000 0.927 204 F N -0.731 119.045 119.950 -0.289 0.000 2.662 204 F HA 0.329 4.856 4.527 -0.000 0.000 0.312 204 F C -0.206 175.506 175.800 -0.146 0.000 1.113 204 F CA -1.122 56.770 58.000 -0.179 0.000 0.951 204 F CB 1.218 40.148 39.000 -0.116 0.000 1.344 204 F HN -0.012 nan 8.300 nan 0.000 0.462 205 V N 3.887 123.884 119.914 0.139 0.000 2.572 205 V HA 0.436 4.555 4.120 -0.001 0.000 0.291 205 V C -0.592 175.558 176.094 0.094 0.000 1.039 205 V CA -0.105 62.217 62.300 0.038 0.000 1.055 205 V CB 0.322 32.092 31.823 -0.087 0.000 0.969 205 V HN 0.543 nan 8.190 nan 0.000 0.482 206 R N 5.830 126.378 120.500 0.080 0.000 2.686 206 R HA 0.624 4.963 4.340 -0.001 0.000 0.286 206 R C -1.222 175.162 176.300 0.140 0.000 0.969 206 R CA -0.666 55.493 56.100 0.099 0.000 0.898 206 R CB 1.906 32.240 30.300 0.057 0.000 1.183 206 R HN 0.766 nan 8.270 nan 0.000 0.456 207 L N 1.100 122.422 121.223 0.165 0.000 2.401 207 L HA 0.429 4.768 4.340 -0.001 0.000 0.266 207 L C -0.704 176.256 176.870 0.151 0.000 0.991 207 L CA -0.513 54.451 54.840 0.208 0.000 0.818 207 L CB 2.182 44.419 42.059 0.296 0.000 1.321 207 L HN 0.407 nan 8.230 nan 0.000 0.413 208 E N 3.429 123.713 120.200 0.140 0.000 2.121 208 E HA 0.244 4.594 4.350 -0.001 0.000 0.255 208 E C 0.520 177.198 176.600 0.129 0.000 0.906 208 E CA -0.091 56.373 56.400 0.106 0.000 0.745 208 E CB 1.730 31.474 29.700 0.072 0.000 1.155 208 E HN 0.881 nan 8.360 nan 0.000 0.424 209 G N 4.000 112.881 108.800 0.135 0.000 2.480 209 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.216 209 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.216 209 G C -0.877 174.127 174.900 0.174 0.000 1.200 209 G CA 0.576 45.776 45.100 0.167 0.000 0.782 209 G HN 0.371 nan 8.290 nan 0.000 0.554 210 P HA -0.016 nan 4.420 nan 0.000 0.216 210 P C 2.137 179.532 177.300 0.158 0.000 1.150 210 P CA 1.950 65.114 63.100 0.107 0.000 0.837 210 P CB -0.139 31.590 31.700 0.047 0.000 0.786 211 A N -0.704 122.193 122.820 0.128 0.000 1.898 211 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 211 A C 2.346 180.037 177.584 0.178 0.000 1.181 211 A CA 1.594 53.706 52.037 0.125 0.000 0.620 211 A CB -1.618 17.424 19.000 0.069 0.000 0.819 211 A HN 0.012 nan 8.150 nan 0.000 0.442 212 V N -1.268 118.747 119.914 0.168 0.000 2.261 212 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 212 V C 2.263 178.489 176.094 0.219 0.000 1.047 212 V CA 2.206 64.608 62.300 0.170 0.000 1.015 212 V CB -0.918 30.955 31.823 0.085 0.000 0.642 212 V HN 0.627 nan 8.190 nan 0.000 0.446 213 F N 0.766 120.768 119.950 0.087 0.000 2.095 213 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 213 F C 2.720 178.597 175.800 0.128 0.000 1.104 213 F CA 2.315 60.360 58.000 0.075 0.000 1.232 213 F CB -0.185 38.861 39.000 0.077 0.000 0.987 213 F HN -0.074 nan 8.300 nan 0.000 0.475 214 R N -0.598 120.197 120.500 0.492 0.000 2.094 214 R HA -0.287 4.053 4.340 -0.001 0.000 0.239 214 R C 2.208 178.736 176.300 0.380 0.000 1.137 214 R CA 2.427 58.786 56.100 0.431 0.000 0.943 214 R CB -1.083 29.364 30.300 0.244 0.000 0.850 214 R HN 0.561 nan 8.270 nan 0.000 0.433 215 W N 0.701 122.059 121.300 0.096 0.000 2.332 215 W HA -0.200 4.459 4.660 -0.001 0.000 0.321 215 W C 2.079 178.559 176.519 -0.065 0.000 1.219 215 W CA 2.307 59.670 57.345 0.029 0.000 1.277 215 W CB -0.725 28.744 29.460 0.015 0.000 1.161 215 W HN 0.253 nan 8.180 nan 0.000 0.476 216 A N 0.986 123.692 122.820 -0.190 0.000 1.834 216 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 216 A C 2.171 179.359 177.584 -0.660 0.000 1.203 216 A CA 3.057 54.654 52.037 -0.733 0.000 0.621 216 A CB -1.783 16.774 19.000 -0.738 0.000 0.841 216 A HN 0.588 nan 8.150 nan 0.000 0.446 217 A N -1.883 120.634 122.820 -0.505 0.000 1.997 217 A HA -0.108 4.212 4.320 -0.001 0.000 0.221 217 A C 1.828 179.059 177.584 -0.588 0.000 1.172 217 A CA 1.929 53.641 52.037 -0.541 0.000 0.645 217 A CB -0.695 18.011 19.000 -0.490 0.000 0.813 217 A HN 0.548 nan 8.150 nan 0.000 0.454 218 F N -1.583 118.216 119.950 -0.252 0.000 2.731 218 F HA 0.215 4.742 4.527 -0.001 0.000 0.298 218 F C 2.071 177.712 175.800 -0.265 0.000 1.106 218 F CA 0.586 58.470 58.000 -0.193 0.000 1.329 218 F CB 0.488 39.431 39.000 -0.096 0.000 1.100 218 F HN 0.048 nan 8.300 nan 0.000 0.592 219 K N -0.995 119.225 120.400 -0.300 0.000 2.391 219 K HA 0.159 4.479 4.320 -0.001 0.000 0.197 219 K C 1.589 177.870 176.600 -0.531 0.000 1.087 219 K CA 0.137 56.174 56.287 -0.417 0.000 1.012 219 K CB 0.274 32.426 32.500 -0.580 0.000 0.925 219 K HN 0.103 nan 8.250 nan 0.000 0.547 220 M N 0.579 119.825 119.600 -0.590 0.000 2.394 220 M HA 0.011 4.491 4.480 -0.001 0.000 0.264 220 M C 2.040 178.140 176.300 -0.333 0.000 1.073 220 M CA 1.055 56.032 55.300 -0.538 0.000 1.111 220 M CB -1.097 31.133 32.600 -0.617 0.000 1.401 220 M HN 0.210 nan 8.290 nan 0.000 0.448 221 G N 0.177 108.799 108.800 -0.295 0.000 2.421 221 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.216 221 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.216 221 G C 1.222 176.004 174.900 -0.195 0.000 1.171 221 G CA 1.323 46.285 45.100 -0.229 0.000 0.775 221 G HN 0.483 nan 8.290 nan 0.000 0.543 222 D N 0.002 120.284 120.400 -0.196 0.000 2.123 222 D HA -0.133 4.507 4.640 -0.001 0.000 0.196 222 D C 2.533 178.738 176.300 -0.160 0.000 0.992 222 D CA 1.324 55.230 54.000 -0.157 0.000 0.833 222 D CB -0.181 40.530 40.800 -0.148 0.000 0.954 222 D HN 0.153 nan 8.370 nan 0.000 0.455 223 V N 0.375 120.145 119.914 -0.240 0.000 2.295 223 V HA -0.131 3.989 4.120 -0.001 0.000 0.246 223 V C 2.591 178.625 176.094 -0.100 0.000 1.049 223 V CA 1.989 64.159 62.300 -0.216 0.000 1.024 223 V CB -1.197 30.373 31.823 -0.420 0.000 0.648 223 V HN 0.454 nan 8.190 nan 0.000 0.447 224 G N -0.551 108.185 108.800 -0.107 0.000 2.469 224 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.219 224 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.219 224 G C 1.767 176.623 174.900 -0.074 0.000 1.150 224 G CA 0.897 45.956 45.100 -0.068 0.000 0.763 224 G HN 0.416 nan 8.290 nan 0.000 0.561 225 R N -0.187 120.256 120.500 -0.094 0.000 2.081 225 R HA 0.025 4.364 4.340 -0.001 0.000 0.235 225 R C 2.872 179.146 176.300 -0.043 0.000 1.131 225 R CA 1.041 57.097 56.100 -0.074 0.000 0.960 225 R CB -0.224 30.028 30.300 -0.079 0.000 0.856 225 R HN 0.281 nan 8.270 nan 0.000 0.436 226 R N -0.065 120.414 120.500 -0.034 0.000 2.096 226 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 226 R C 2.276 178.580 176.300 0.007 0.000 1.127 226 R CA 1.328 57.424 56.100 -0.007 0.000 0.968 226 R CB -0.312 29.994 30.300 0.009 0.000 0.861 226 R HN 0.202 nan 8.270 nan 0.000 0.440 227 A N 1.112 123.939 122.820 0.010 0.000 1.902 227 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 227 A C 2.186 179.779 177.584 0.015 0.000 1.181 227 A CA 1.318 53.369 52.037 0.024 0.000 0.623 227 A CB -0.363 18.662 19.000 0.041 0.000 0.818 227 A HN 0.176 nan 8.150 nan 0.000 0.443 228 M N -0.708 118.891 119.600 -0.003 0.000 2.132 228 M HA -0.129 4.350 4.480 -0.001 0.000 0.263 228 M C 1.610 177.906 176.300 -0.007 0.000 1.065 228 M CA 1.562 56.856 55.300 -0.009 0.000 1.122 228 M CB -0.658 31.923 32.600 -0.031 0.000 1.365 228 M HN 0.278 nan 8.290 nan 0.000 0.411 229 D N 1.001 121.395 120.400 -0.009 0.000 2.092 229 D HA -0.133 4.507 4.640 -0.001 0.000 0.193 229 D C 2.034 178.336 176.300 0.004 0.000 0.994 229 D CA 1.878 55.876 54.000 -0.005 0.000 0.828 229 D CB -0.328 40.468 40.800 -0.005 0.000 0.963 229 D HN 0.331 nan 8.370 nan 0.000 0.450 230 A N 0.756 123.582 122.820 0.010 0.000 1.940 230 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 230 A C 2.201 179.796 177.584 0.018 0.000 1.176 230 A CA 2.279 54.325 52.037 0.017 0.000 0.631 230 A CB -0.645 18.369 19.000 0.023 0.000 0.814 230 A HN 0.251 nan 8.150 nan 0.000 0.446 231 A N -1.822 121.008 122.820 0.017 0.000 2.206 231 A HA 0.394 4.714 4.320 -0.001 0.000 0.211 231 A C 1.833 179.425 177.584 0.014 0.000 1.158 231 A CA 1.230 53.278 52.037 0.020 0.000 0.761 231 A CB -1.002 18.012 19.000 0.023 0.000 0.801 231 A HN 1.949 nan 8.150 nan 0.000 0.473 232 G N -0.812 107.993 108.800 0.009 0.000 2.176 232 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.252 232 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.252 232 G C 0.277 175.176 174.900 -0.002 0.000 1.024 232 G CA 0.711 45.813 45.100 0.004 0.000 0.755 232 G HN 1.808 nan 8.290 nan 0.000 0.507 233 V N -3.328 116.584 119.914 -0.003 0.000 2.667 233 V HA 0.891 5.011 4.120 -0.001 0.000 0.308 233 V C 0.400 176.484 176.094 -0.017 0.000 1.048 233 V CA -1.775 60.520 62.300 -0.009 0.000 0.928 233 V CB 1.568 33.388 31.823 -0.004 0.000 1.004 233 V HN 0.365 nan 8.190 nan 0.000 0.444 234 R N 3.148 123.635 120.500 -0.021 0.000 2.459 234 R HA 0.396 4.735 4.340 -0.001 0.000 0.281 234 R C -1.879 174.398 176.300 -0.038 0.000 1.050 234 R CA -1.614 54.468 56.100 -0.029 0.000 1.055 234 R CB 0.923 31.207 30.300 -0.027 0.000 1.045 234 R HN 0.492 nan 8.270 nan 0.000 0.495 235 P HA -0.261 nan 4.420 nan 0.000 0.217 235 P C 0.526 177.789 177.300 -0.061 0.000 1.151 235 P CA 1.545 64.601 63.100 -0.073 0.000 0.849 235 P CB 0.038 31.687 31.700 -0.085 0.000 0.787 236 D N -1.019 119.353 120.400 -0.046 0.000 2.363 236 D HA -0.146 4.494 4.640 -0.001 0.000 0.226 236 D C 1.291 177.576 176.300 -0.027 0.000 1.020 236 D CA 0.627 54.605 54.000 -0.036 0.000 0.892 236 D CB -0.359 40.422 40.800 -0.031 0.000 0.900 236 D HN 0.325 nan 8.370 nan 0.000 0.531 237 Q N -0.187 119.598 119.800 -0.025 0.000 2.392 237 Q HA 0.132 4.472 4.340 -0.001 0.000 0.203 237 Q C 0.394 176.388 176.000 -0.009 0.000 0.917 237 Q CA -0.138 55.655 55.803 -0.017 0.000 0.939 237 Q CB 0.917 29.645 28.738 -0.017 0.000 1.063 237 Q HN 0.271 nan 8.270 nan 0.000 0.516 238 I N 2.282 122.844 120.570 -0.012 0.000 2.452 238 I HA -0.055 4.115 4.170 -0.001 0.000 0.287 238 I C 0.592 176.718 176.117 0.016 0.000 1.079 238 I CA 0.475 61.777 61.300 0.004 0.000 1.387 238 I CB 0.843 38.837 38.000 -0.011 0.000 1.404 238 I HN 0.120 nan 8.210 nan 0.000 0.522 239 D N 5.225 125.643 120.400 0.030 0.000 2.216 239 D HA 0.049 4.689 4.640 -0.001 0.000 0.208 239 D C 0.365 176.698 176.300 0.055 0.000 0.960 239 D CA 1.057 55.077 54.000 0.033 0.000 0.861 239 D CB 0.797 41.613 40.800 0.027 0.000 0.985 239 D HN 0.214 nan 8.370 nan 0.000 0.493 240 V N 0.972 120.933 119.914 0.078 0.000 2.709 240 V HA 0.342 4.462 4.120 -0.001 0.000 0.308 240 V C -1.034 175.175 176.094 0.192 0.000 1.062 240 V CA -1.023 61.340 62.300 0.106 0.000 0.901 240 V CB 2.724 34.589 31.823 0.070 0.000 1.003 240 V HN -0.023 nan 8.190 nan 0.000 0.425 241 F N 4.580 124.535 119.950 0.008 0.000 2.449 241 F HA 0.707 5.234 4.527 -0.001 0.000 0.342 241 F C -0.478 175.332 175.800 0.018 0.000 1.127 241 F CA -0.687 57.320 58.000 0.012 0.000 0.975 241 F CB 1.668 40.668 39.000 0.001 0.000 1.146 241 F HN 0.276 nan 8.300 nan 0.000 0.444 242 V N 7.653 127.405 119.914 -0.270 0.000 2.260 242 V HA 0.277 4.397 4.120 -0.001 0.000 0.263 242 V C -2.221 173.595 176.094 -0.465 0.000 1.036 242 V CA -1.558 60.537 62.300 -0.342 0.000 0.874 242 V CB 0.177 31.929 31.823 -0.119 0.000 1.116 242 V HN 0.560 nan 8.190 nan 0.000 0.454 243 P HA 0.127 nan 4.420 nan 0.000 0.274 243 P C -0.175 177.052 177.300 -0.121 0.000 1.237 243 P CA -0.228 62.632 63.100 -0.401 0.000 0.793 243 P CB 0.698 32.126 31.700 -0.452 0.000 0.977 244 H N 1.710 120.743 119.070 -0.063 0.000 3.034 244 H HA -0.032 4.524 4.556 -0.001 0.000 0.324 244 H C 0.547 175.797 175.328 -0.131 0.000 1.015 244 H CA 0.754 56.676 56.048 -0.209 0.000 1.429 244 H CB 0.215 29.641 29.762 -0.560 0.000 1.429 244 H HN 0.140 nan 8.280 nan 0.000 0.585 245 Q N 6.144 125.604 119.800 -0.565 0.000 3.026 245 Q HA -0.008 4.332 4.340 -0.001 0.000 0.258 245 Q C 0.096 175.954 176.000 -0.236 0.000 1.388 245 Q CA 0.300 55.915 55.803 -0.314 0.000 1.000 245 Q CB -0.427 28.133 28.738 -0.297 0.000 1.634 245 Q HN 0.751 nan 8.270 nan 0.000 0.571 246 F N 0.868 120.748 119.950 -0.117 0.000 2.343 246 F HA 0.100 4.627 4.527 -0.001 0.000 0.286 246 F C 0.554 176.355 175.800 0.002 0.000 1.057 246 F CA 0.061 58.073 58.000 0.020 0.000 1.365 246 F CB 0.790 39.879 39.000 0.148 0.000 1.114 246 F HN 0.337 nan 8.300 nan 0.000 0.545 247 N N -1.568 117.323 118.700 0.320 0.000 2.521 247 N HA 0.121 4.861 4.740 -0.001 0.000 0.269 247 N C -0.178 175.387 175.510 0.092 0.000 1.079 247 N CA -0.067 53.098 53.050 0.191 0.000 0.980 247 N CB 1.712 40.346 38.487 0.246 0.000 1.667 247 N HN -0.162 nan 8.380 nan 0.000 0.498 248 S N 1.414 117.141 115.700 0.044 0.000 2.382 248 S HA -0.046 4.423 4.470 -0.001 0.000 0.228 248 S C 1.558 176.168 174.600 0.017 0.000 1.027 248 S CA 1.173 59.376 58.200 0.006 0.000 0.991 248 S CB -0.061 63.111 63.200 -0.047 0.000 0.823 248 S HN 0.528 nan 8.310 nan 0.000 0.469 249 R N 0.298 120.837 120.500 0.065 0.000 2.093 249 R HA 0.137 4.477 4.340 -0.001 0.000 0.224 249 R C 2.160 178.472 176.300 0.020 0.000 1.101 249 R CA 0.986 57.156 56.100 0.116 0.000 0.979 249 R CB -0.364 30.104 30.300 0.279 0.000 0.877 249 R HN 0.385 nan 8.270 nan 0.000 0.441 250 I N 1.389 121.828 120.570 -0.219 0.000 2.127 250 I HA -0.344 3.826 4.170 -0.001 0.000 0.241 250 I C 1.630 177.615 176.117 -0.220 0.000 1.075 250 I CA 1.682 62.680 61.300 -0.504 0.000 1.334 250 I CB -0.426 37.220 38.000 -0.589 0.000 1.040 250 I HN 0.266 nan 8.210 nan 0.000 0.405 251 N N 0.039 118.696 118.700 -0.072 0.000 2.223 251 N HA -0.180 4.559 4.740 -0.001 0.000 0.185 251 N C 2.038 177.571 175.510 0.039 0.000 1.016 251 N CA 1.143 54.200 53.050 0.012 0.000 0.863 251 N CB -0.165 38.332 38.487 0.017 0.000 0.983 251 N HN 0.470 nan 8.380 nan 0.000 0.429 252 E N 1.662 121.865 120.200 0.005 0.000 2.072 252 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 252 E C 1.927 178.515 176.600 -0.021 0.000 0.985 252 E CA 0.718 57.124 56.400 0.010 0.000 0.801 252 E CB -0.918 28.788 29.700 0.009 0.000 0.750 252 E HN 0.284 nan 8.360 nan 0.000 0.452 253 L N -0.162 121.021 121.223 -0.066 0.000 2.046 253 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 253 L C 2.948 179.722 176.870 -0.160 0.000 1.077 253 L CA 1.105 55.866 54.840 -0.132 0.000 0.747 253 L CB -0.412 41.523 42.059 -0.207 0.000 0.896 253 L HN 0.305 nan 8.230 nan 0.000 0.432 254 L N -1.021 120.119 121.223 -0.137 0.000 2.012 254 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 254 L C 2.616 179.419 176.870 -0.111 0.000 1.073 254 L CA 1.088 55.859 54.840 -0.115 0.000 0.748 254 L CB -0.740 41.331 42.059 0.019 0.000 0.891 254 L HN 0.068 nan 8.230 nan 0.000 0.431 255 V N 0.255 120.168 119.914 -0.002 0.000 2.317 255 V HA -0.352 3.768 4.120 -0.001 0.000 0.251 255 V C 2.556 178.581 176.094 -0.116 0.000 1.065 255 V CA 1.984 64.248 62.300 -0.061 0.000 1.049 255 V CB -0.567 31.295 31.823 0.065 0.000 0.651 255 V HN 0.476 nan 8.190 nan 0.000 0.450 256 K N -0.242 120.104 120.400 -0.091 0.000 2.103 256 K HA -0.163 4.157 4.320 -0.001 0.000 0.204 256 K C 2.014 178.546 176.600 -0.113 0.000 1.052 256 K CA 1.587 57.821 56.287 -0.089 0.000 0.945 256 K CB -0.345 32.112 32.500 -0.072 0.000 0.722 256 K HN 0.474 nan 8.250 nan 0.000 0.443 257 N N 1.298 119.912 118.700 -0.143 0.000 2.166 257 N HA -0.106 4.634 4.740 -0.001 0.000 0.186 257 N C 1.595 177.008 175.510 -0.162 0.000 1.019 257 N CA 0.718 53.676 53.050 -0.153 0.000 0.856 257 N CB -0.003 38.369 38.487 -0.191 0.000 0.993 257 N HN 0.049 nan 8.380 nan 0.000 0.426 258 L N 0.032 121.130 121.223 -0.209 0.000 2.395 258 L HA 0.067 4.407 4.340 -0.001 0.000 0.218 258 L C 0.325 177.080 176.870 -0.191 0.000 1.130 258 L CA 0.453 55.146 54.840 -0.245 0.000 0.826 258 L CB -0.197 41.611 42.059 -0.418 0.000 0.941 258 L HN 0.275 nan 8.230 nan 0.000 0.451 259 Q N 0.053 119.761 119.800 -0.153 0.000 2.478 259 Q HA -0.187 4.152 4.340 -0.001 0.000 0.286 259 Q C -0.470 175.466 176.000 -0.107 0.000 1.299 259 Q CA 0.138 55.875 55.803 -0.110 0.000 0.826 259 Q CB -1.861 26.823 28.738 -0.089 0.000 1.199 259 Q HN 0.433 nan 8.270 nan 0.000 0.451 260 L N 0.013 121.160 121.223 -0.128 0.000 2.475 260 L HA 0.345 4.685 4.340 -0.001 0.000 0.253 260 L C 1.219 178.051 176.870 -0.063 0.000 1.198 260 L CA -0.610 54.165 54.840 -0.108 0.000 0.814 260 L CB 0.310 42.285 42.059 -0.140 0.000 1.134 260 L HN 0.143 nan 8.230 nan 0.000 0.478 261 R N 0.952 121.426 120.500 -0.043 0.000 2.756 261 R HA 0.046 4.385 4.340 -0.001 0.000 0.264 261 R C -1.805 174.485 176.300 -0.018 0.000 1.026 261 R CA -1.274 54.810 56.100 -0.026 0.000 1.121 261 R CB -0.185 30.105 30.300 -0.017 0.000 0.999 261 R HN 0.342 nan 8.270 nan 0.000 0.449 262 P HA -0.040 nan 4.420 nan 0.000 0.310 262 P C -0.813 176.489 177.300 0.004 0.000 1.512 262 P CA 0.710 63.806 63.100 -0.005 0.000 0.753 262 P CB -0.168 31.529 31.700 -0.005 0.000 1.608 263 A N -2.264 120.567 122.820 0.019 0.000 2.431 263 A HA -0.120 4.200 4.320 -0.001 0.000 0.685 263 A C 0.023 177.642 177.584 0.058 0.000 0.140 263 A CA -0.345 51.714 52.037 0.036 0.000 0.038 263 A CB -1.508 17.508 19.000 0.027 0.000 3.966 263 A HN 0.043 nan 8.150 nan 0.000 0.547 264 V N 3.881 123.833 119.914 0.065 0.000 2.455 264 V HA 0.423 4.542 4.120 -0.001 0.000 0.273 264 V C 0.677 176.826 176.094 0.091 0.000 1.045 264 V CA -0.165 62.172 62.300 0.062 0.000 0.976 264 V CB 1.245 33.094 31.823 0.043 0.000 0.993 264 V HN 1.063 nan 8.190 nan 0.000 0.475 265 V N 4.556 124.519 119.914 0.082 0.000 2.370 265 V HA 0.577 4.697 4.120 -0.001 0.000 0.283 265 V C 0.708 176.799 176.094 -0.005 0.000 1.023 265 V CA -0.783 61.565 62.300 0.079 0.000 0.857 265 V CB 1.461 33.365 31.823 0.134 0.000 0.985 265 V HN 1.009 nan 8.190 nan 0.000 0.443 266 A N 3.718 126.493 122.820 -0.075 0.000 2.566 266 A HA 0.164 4.484 4.320 -0.001 0.000 0.245 266 A C 0.667 178.204 177.584 -0.078 0.000 1.056 266 A CA 0.415 52.399 52.037 -0.087 0.000 0.757 266 A CB -0.463 18.453 19.000 -0.139 0.000 0.979 266 A HN 0.932 nan 8.150 nan 0.000 0.508 267 N N 1.236 119.911 118.700 -0.042 0.000 2.497 267 N HA 0.084 4.823 4.740 -0.001 0.000 0.284 267 N C 0.506 176.004 175.510 -0.021 0.000 1.459 267 N CA -0.027 53.007 53.050 -0.026 0.000 0.899 267 N CB 0.406 38.896 38.487 0.006 0.000 1.316 267 N HN 0.641 nan 8.380 nan 0.000 0.500 268 D N 0.209 120.583 120.400 -0.044 0.000 2.218 268 D HA -0.111 4.529 4.640 -0.001 0.000 0.204 268 D C 1.713 177.990 176.300 -0.038 0.000 0.976 268 D CA 0.644 54.623 54.000 -0.036 0.000 0.853 268 D CB 0.011 40.770 40.800 -0.067 0.000 0.939 268 D HN 0.520 nan 8.370 nan 0.000 0.481 269 I N 0.369 120.900 120.570 -0.064 0.000 2.300 269 I HA -0.284 3.886 4.170 -0.001 0.000 0.252 269 I C 2.085 178.166 176.117 -0.060 0.000 1.119 269 I CA 1.345 62.602 61.300 -0.072 0.000 1.384 269 I CB -0.065 37.890 38.000 -0.075 0.000 1.062 269 I HN 0.125 nan 8.210 nan 0.000 0.426 270 E N -0.404 119.759 120.200 -0.060 0.000 2.153 270 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 270 E C 1.117 177.480 176.600 -0.395 0.000 0.988 270 E CA 1.130 57.435 56.400 -0.159 0.000 0.811 270 E CB 0.121 29.749 29.700 -0.121 0.000 0.746 270 E HN 0.613 nan 8.360 nan 0.000 0.466 271 H N -2.220 116.847 119.070 -0.005 0.000 3.230 271 H HA 0.214 4.770 4.556 -0.001 0.000 0.259 271 H C 0.422 175.731 175.328 -0.032 0.000 1.195 271 H CA 0.223 56.255 56.048 -0.025 0.000 1.112 271 H CB 1.360 31.102 29.762 -0.035 0.000 1.638 271 H HN 0.055 nan 8.280 nan 0.000 0.624 272 T N -0.999 113.579 114.554 0.040 0.000 2.954 272 T HA 0.288 4.637 4.350 -0.001 0.000 0.252 272 T C 1.141 175.841 174.700 -0.000 0.000 0.983 272 T CA 0.508 62.615 62.100 0.013 0.000 0.941 272 T CB 1.342 70.200 68.868 -0.017 0.000 1.141 272 T HN 0.612 nan 8.240 nan 0.000 0.500 273 G N 2.606 111.390 108.800 -0.027 0.000 2.641 273 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.254 273 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.254 273 G C -0.330 174.513 174.900 -0.096 0.000 1.315 273 G CA -0.252 44.818 45.100 -0.049 0.000 0.907 273 G HN 0.496 nan 8.290 nan 0.000 0.572 274 N N 1.010 119.625 118.700 -0.140 0.000 2.420 274 N HA 0.434 5.173 4.740 -0.001 0.000 0.249 274 N C 1.183 176.693 175.510 0.000 0.000 1.033 274 N CA 0.574 53.508 53.050 -0.193 0.000 0.944 274 N CB 0.656 38.858 38.487 -0.475 0.000 1.113 274 N HN 0.986 nan 8.380 nan 0.000 0.502 275 T N 0.101 114.643 114.554 -0.020 0.000 3.251 275 T HA 0.237 4.587 4.350 -0.001 0.000 0.259 275 T C 0.862 175.629 174.700 0.111 0.000 0.998 275 T CA -0.288 61.847 62.100 0.059 0.000 0.905 275 T CB -0.339 68.537 68.868 0.013 0.000 1.067 275 T HN 0.351 nan 8.240 nan 0.000 0.569 276 S N 1.720 117.550 115.700 0.215 0.000 4.046 276 S HA -0.361 4.109 4.470 -0.001 0.000 0.572 276 S C 2.037 176.833 174.600 0.326 0.000 2.022 276 S CA 1.361 59.753 58.200 0.320 0.000 4.201 276 S CB -1.690 61.617 63.200 0.179 0.000 0.438 276 S HN 1.195 nan 8.310 nan 0.000 0.618 277 A N 0.716 123.655 122.820 0.198 0.000 2.032 277 A HA 0.126 4.446 4.320 -0.001 0.000 0.221 277 A C 2.227 179.893 177.584 0.137 0.000 1.165 277 A CA 2.558 54.711 52.037 0.192 0.000 0.645 277 A CB -1.036 18.058 19.000 0.158 0.000 0.807 277 A HN 1.417 nan 8.150 nan 0.000 0.453 278 A N -1.170 121.693 122.820 0.070 0.000 2.169 278 A HA 0.167 4.487 4.320 -0.001 0.000 0.212 278 A C 2.202 179.720 177.584 -0.111 0.000 1.153 278 A CA 1.357 53.383 52.037 -0.019 0.000 0.756 278 A CB -0.596 18.409 19.000 0.008 0.000 0.813 278 A HN 0.524 nan 8.150 nan 0.000 0.471 279 S N 0.163 115.809 115.700 -0.089 0.000 2.353 279 S HA -0.158 4.311 4.470 -0.001 0.000 0.222 279 S C 1.875 176.328 174.600 -0.246 0.000 1.035 279 S CA 1.689 59.763 58.200 -0.211 0.000 1.025 279 S CB -0.415 62.505 63.200 -0.467 0.000 0.902 279 S HN 0.526 nan 8.310 nan 0.000 0.440 280 I N 2.638 123.059 120.570 -0.247 0.000 2.163 280 I HA -0.074 4.096 4.170 -0.001 0.000 0.240 280 I C -0.697 175.191 176.117 -0.381 0.000 1.081 280 I CA 1.119 62.256 61.300 -0.271 0.000 1.353 280 I CB -1.035 36.877 38.000 -0.147 0.000 1.054 280 I HN 0.350 nan 8.210 nan 0.000 0.407 281 P HA -0.130 nan 4.420 nan 0.000 0.221 281 P C 1.952 179.108 177.300 -0.240 0.000 1.150 281 P CA 1.398 64.199 63.100 -0.498 0.000 0.800 281 P CB 0.035 31.312 31.700 -0.704 0.000 0.787 282 L N -0.456 120.641 121.223 -0.209 0.000 2.093 282 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 282 L C 2.735 179.538 176.870 -0.111 0.000 1.085 282 L CA 1.477 56.242 54.840 -0.125 0.000 0.755 282 L CB -0.961 41.035 42.059 -0.105 0.000 0.904 282 L HN -0.045 nan 8.230 nan 0.000 0.435 283 A N -0.369 122.369 122.820 -0.137 0.000 1.930 283 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 283 A C 2.260 179.793 177.584 -0.084 0.000 1.175 283 A CA 1.439 53.409 52.037 -0.112 0.000 0.627 283 A CB -0.376 18.540 19.000 -0.140 0.000 0.815 283 A HN 0.319 nan 8.150 nan 0.000 0.443 284 M N -0.432 119.113 119.600 -0.092 0.000 2.086 284 M HA -0.131 4.349 4.480 -0.001 0.000 0.261 284 M C 2.560 178.840 176.300 -0.034 0.000 1.067 284 M CA 1.501 56.771 55.300 -0.051 0.000 1.116 284 M CB -0.449 32.125 32.600 -0.044 0.000 1.348 284 M HN 0.454 nan 8.290 nan 0.000 0.407 285 A N -0.072 122.722 122.820 -0.044 0.000 1.883 285 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 285 A C 2.133 179.703 177.584 -0.024 0.000 1.186 285 A CA 1.818 53.839 52.037 -0.026 0.000 0.624 285 A CB -0.814 18.169 19.000 -0.028 0.000 0.822 285 A HN 0.497 nan 8.150 nan 0.000 0.444 286 E N -0.019 120.160 120.200 -0.034 0.000 2.058 286 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 286 E C 2.031 178.621 176.600 -0.018 0.000 0.997 286 E CA 1.348 57.732 56.400 -0.027 0.000 0.801 286 E CB -0.246 29.435 29.700 -0.033 0.000 0.746 286 E HN 0.655 nan 8.360 nan 0.000 0.450 287 L N 0.342 121.554 121.223 -0.019 0.000 2.083 287 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 287 L C 2.648 179.517 176.870 -0.002 0.000 1.083 287 L CA 0.716 55.551 54.840 -0.009 0.000 0.752 287 L CB -0.286 41.769 42.059 -0.008 0.000 0.899 287 L HN 0.160 nan 8.230 nan 0.000 0.433 288 L N -1.219 120.003 121.223 -0.002 0.000 2.109 288 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 288 L C 2.582 179.452 176.870 0.001 0.000 1.086 288 L CA 1.075 55.917 54.840 0.003 0.000 0.760 288 L CB -0.656 41.407 42.059 0.006 0.000 0.910 288 L HN 0.197 nan 8.230 nan 0.000 0.437 289 T N -1.068 113.484 114.554 -0.003 0.000 2.708 289 T HA -0.188 4.162 4.350 -0.001 0.000 0.266 289 T C 1.877 176.574 174.700 -0.005 0.000 1.037 289 T CA 2.053 64.150 62.100 -0.005 0.000 1.146 289 T CB -0.367 68.495 68.868 -0.010 0.000 0.865 289 T HN 0.532 nan 8.240 nan 0.000 0.435 290 T N -1.199 113.352 114.554 -0.005 0.000 3.085 290 T HA 0.307 4.657 4.350 -0.001 0.000 0.263 290 T C 1.831 176.531 174.700 -0.000 0.000 1.127 290 T CA 1.094 63.192 62.100 -0.004 0.000 1.103 290 T CB -0.227 68.639 68.868 -0.003 0.000 0.921 290 T HN 0.584 nan 8.240 nan 0.000 0.510 291 G N 0.476 109.277 108.800 0.002 0.000 2.194 291 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.236 291 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.236 291 G C 1.171 176.075 174.900 0.007 0.000 0.987 291 G CA 0.277 45.380 45.100 0.004 0.000 0.635 291 G HN 1.010 nan 8.290 nan 0.000 0.520 292 A N -0.127 122.697 122.820 0.007 0.000 1.933 292 A HA 0.618 4.938 4.320 -0.001 0.000 0.218 292 A C 1.664 179.256 177.584 0.013 0.000 1.175 292 A CA 2.342 54.386 52.037 0.011 0.000 0.628 292 A CB -0.268 18.738 19.000 0.011 0.000 0.814 292 A HN 2.152 nan 8.150 nan 0.000 0.444 293 A N -2.028 120.799 122.820 0.012 0.000 2.354 293 A HA 0.732 5.051 4.320 -0.001 0.000 0.321 293 A C -0.145 177.448 177.584 0.015 0.000 1.125 293 A CA 0.144 52.191 52.037 0.016 0.000 0.799 293 A CB 1.067 20.077 19.000 0.018 0.000 1.293 293 A HN 0.879 nan 8.150 nan 0.000 0.452 294 K N 1.179 121.589 120.400 0.017 0.000 2.375 294 K HA 0.816 5.136 4.320 -0.001 0.000 0.249 294 K C -3.254 173.358 176.600 0.021 0.000 0.942 294 K CA -2.063 54.234 56.287 0.017 0.000 0.806 294 K CB 0.733 33.241 32.500 0.014 0.000 1.227 294 K HN 0.566 nan 8.250 nan 0.000 0.430 295 P HA 0.132 nan 4.420 nan 0.000 0.264 295 P C 0.996 178.313 177.300 0.028 0.000 1.183 295 P CA 2.152 65.269 63.100 0.027 0.000 0.763 295 P CB 0.751 32.467 31.700 0.027 0.000 0.807 296 G N 1.653 110.472 108.800 0.033 0.000 2.195 296 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.246 296 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.246 296 G C 0.062 174.976 174.900 0.023 0.000 0.984 296 G CA -0.254 44.863 45.100 0.030 0.000 0.633 296 G HN 0.497 nan 8.290 nan 0.000 0.525 297 D N 0.050 120.465 120.400 0.026 0.000 2.400 297 D HA 0.382 5.022 4.640 -0.001 0.000 0.238 297 D C 0.491 176.810 176.300 0.032 0.000 1.157 297 D CA -0.133 53.882 54.000 0.025 0.000 0.889 297 D CB 1.016 41.833 40.800 0.028 0.000 1.199 297 D HN 0.136 nan 8.370 nan 0.000 0.436 298 L N 1.752 122.992 121.223 0.029 0.000 2.278 298 L HA 0.428 4.768 4.340 -0.001 0.000 0.287 298 L C -0.301 176.601 176.870 0.052 0.000 1.072 298 L CA -0.294 54.567 54.840 0.035 0.000 0.819 298 L CB 0.432 42.504 42.059 0.022 0.000 1.176 298 L HN 0.381 nan 8.230 nan 0.000 0.435 299 A N 5.113 127.973 122.820 0.067 0.000 2.342 299 A HA 0.678 4.998 4.320 -0.001 0.000 0.323 299 A C -1.282 176.371 177.584 0.115 0.000 1.125 299 A CA -0.602 51.491 52.037 0.093 0.000 0.785 299 A CB 1.165 20.215 19.000 0.084 0.000 1.221 299 A HN 0.618 nan 8.150 nan 0.000 0.463 300 L N 3.646 124.971 121.223 0.170 0.000 2.272 300 L HA 0.653 4.993 4.340 -0.001 0.000 0.289 300 L C -1.137 175.898 176.870 0.274 0.000 1.032 300 L CA -0.130 54.834 54.840 0.208 0.000 0.810 300 L CB 0.642 42.816 42.059 0.192 0.000 1.205 300 L HN 0.575 nan 8.230 nan 0.000 0.422 301 L N 6.742 128.086 121.223 0.201 0.000 2.313 301 L HA 0.576 4.916 4.340 -0.001 0.000 0.283 301 L C -0.664 176.327 176.870 0.201 0.000 1.013 301 L CA -0.541 54.403 54.840 0.174 0.000 0.816 301 L CB 1.566 43.732 42.059 0.179 0.000 1.236 301 L HN 0.556 nan 8.230 nan 0.000 0.419 302 I N 2.441 123.132 120.570 0.202 0.000 2.468 302 I HA 0.394 4.564 4.170 -0.001 0.000 0.284 302 I C 0.337 176.627 176.117 0.289 0.000 1.038 302 I CA -0.355 61.094 61.300 0.249 0.000 1.083 302 I CB 1.954 40.131 38.000 0.296 0.000 1.223 302 I HN 0.656 nan 8.210 nan 0.000 0.443 303 G N 5.734 114.698 108.800 0.274 0.000 2.348 303 G HA2 0.640 4.599 3.960 -0.001 0.000 0.312 303 G HA3 0.640 4.599 3.960 -0.001 0.000 0.312 303 G C -1.342 173.747 174.900 0.315 0.000 1.126 303 G CA -0.254 44.991 45.100 0.242 0.000 0.865 303 G HN 0.629 nan 8.290 nan 0.000 0.474 304 Y N -0.168 120.215 120.300 0.138 0.000 2.552 304 Y HA 0.805 5.355 4.550 -0.001 0.000 0.337 304 Y C 0.246 176.279 175.900 0.223 0.000 1.094 304 Y CA -0.736 57.517 58.100 0.254 0.000 1.028 304 Y CB 1.370 39.920 38.460 0.150 0.000 1.321 304 Y HN 1.223 nan 8.280 nan 0.000 0.456 305 G N 0.672 109.773 108.800 0.501 0.000 2.513 305 G HA2 0.509 4.468 3.960 -0.001 0.000 0.182 305 G HA3 0.509 4.468 3.960 -0.001 0.000 0.182 305 G C -1.030 173.999 174.900 0.216 0.000 1.190 305 G CA -0.332 44.989 45.100 0.368 0.000 0.987 305 G HN 1.324 nan 8.290 nan 0.000 0.479 306 A N -0.673 122.266 122.820 0.199 0.000 2.507 306 A HA 0.563 4.883 4.320 -0.001 0.000 0.235 306 A C 1.861 179.468 177.584 0.038 0.000 1.070 306 A CA 2.384 54.482 52.037 0.100 0.000 0.768 306 A CB -0.347 18.717 19.000 0.106 0.000 1.011 306 A HN 2.876 nan 8.150 nan 0.000 0.502 307 G N -0.509 108.283 108.800 -0.014 0.000 2.299 307 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.237 307 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.237 307 G C 0.432 175.269 174.900 -0.105 0.000 1.027 307 G CA -0.105 44.974 45.100 -0.035 0.000 0.619 307 G HN 1.826 nan 8.290 nan 0.000 0.513 308 L N 0.125 121.235 121.223 -0.188 0.000 3.423 308 L HA -0.135 4.205 4.340 -0.001 0.000 0.671 308 L C -0.140 176.691 176.870 -0.065 0.000 1.083 308 L CA 1.125 55.707 54.840 -0.430 0.000 1.201 308 L CB -1.965 39.637 42.059 -0.761 0.000 1.578 308 L HN 0.589 nan 8.230 nan 0.000 0.839 309 S N 1.838 117.640 115.700 0.170 0.000 2.536 309 S HA 0.861 5.331 4.470 -0.001 0.000 0.287 309 S C -0.807 174.110 174.600 0.530 0.000 1.101 309 S CA -0.696 57.681 58.200 0.294 0.000 0.950 309 S CB 2.535 65.891 63.200 0.260 0.000 1.056 309 S HN 0.430 nan 8.310 nan 0.000 0.481 310 Y N -0.730 119.813 120.300 0.405 0.000 2.553 310 Y HA 0.916 5.466 4.550 -0.000 0.000 0.347 310 Y C -0.830 175.082 175.900 0.021 0.000 1.019 310 Y CA -1.486 56.775 58.100 0.269 0.000 1.032 310 Y CB 1.111 39.711 38.460 0.234 0.000 1.284 310 Y HN 0.761 nan 8.280 nan 0.000 0.466 311 A N 1.767 124.653 122.820 0.111 0.000 2.437 311 A HA 0.940 5.259 4.320 -0.001 0.000 0.293 311 A C -1.505 176.110 177.584 0.052 0.000 1.038 311 A CA -0.144 51.800 52.037 -0.155 0.000 0.708 311 A CB 0.944 19.592 19.000 -0.586 0.000 1.251 311 A HN 1.766 nan 8.150 nan 0.000 0.409 312 A N 2.194 125.052 122.820 0.064 0.000 2.498 312 A HA 0.962 5.282 4.320 -0.001 0.000 0.298 312 A C -0.941 176.682 177.584 0.066 0.000 1.075 312 A CA -0.487 51.612 52.037 0.104 0.000 0.714 312 A CB 1.692 20.770 19.000 0.129 0.000 1.299 312 A HN 1.652 nan 8.150 nan 0.000 0.407 313 Q N 0.200 120.050 119.800 0.084 0.000 2.647 313 Q HA 0.515 4.855 4.340 -0.001 0.000 0.283 313 Q C -2.034 174.016 176.000 0.083 0.000 0.943 313 Q CA -0.717 55.125 55.803 0.066 0.000 0.813 313 Q CB 1.070 29.834 28.738 0.043 0.000 1.477 313 Q HN 0.618 nan 8.270 nan 0.000 0.393 314 V N 1.377 121.330 119.914 0.066 0.000 2.481 314 V HA 0.656 4.776 4.120 -0.001 0.000 0.286 314 V C 0.394 176.528 176.094 0.067 0.000 1.042 314 V CA -0.356 61.985 62.300 0.068 0.000 0.928 314 V CB 1.196 33.049 31.823 0.049 0.000 0.986 314 V HN 0.650 nan 8.190 nan 0.000 0.462 315 V N 3.219 123.178 119.914 0.076 0.000 3.102 315 V HA 0.709 4.829 4.120 -0.001 0.000 0.312 315 V C 0.028 176.161 176.094 0.065 0.000 1.135 315 V CA -0.916 61.428 62.300 0.073 0.000 1.022 315 V CB 2.203 34.080 31.823 0.090 0.000 1.056 315 V HN 0.728 nan 8.190 nan 0.000 0.436 316 R N 0.057 120.595 120.500 0.062 0.000 1.177 316 R HA 0.526 4.866 4.340 -0.001 0.000 0.084 316 R C -0.136 176.200 176.300 0.059 0.000 1.117 316 R CA -0.485 55.649 56.100 0.056 0.000 2.033 316 R CB -0.133 30.200 30.300 0.055 0.000 0.945 316 R HN 0.861 nan 8.270 nan 0.000 0.717 317 K N 0.000 120.421 120.400 0.035 0.000 2.780 317 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 317 K CA 0.000 56.304 56.287 0.028 0.000 0.838 317 K CB 0.000 32.514 32.500 0.023 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543