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 2cfc_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSRVAIVTGA SSGNGLAIAT RFLARGDRVA ALDLSAETLE ETARTHWHAY DATA SEQUENCE ADKVLRVRAD VADEGDVNAA IAATMEQFGA IDVLVNNAGI TGNSEAGVLH DATA SEQUENCE TTPVEQFDKV MAVNVRGIFL GCRAVLPHML LQGAGVIVNI ASVASLVAFP DATA SEQUENCE GRSAYTTSKG AVLQLTKSVA VDYAGSGIRC NAVCPGMIET PMTQWRLDQP DATA SEQUENCE ELRDQVLARI PQKEIGTAAQ VADAVMFLAG EDATYVNGAA LVMDGAYTAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 S N 3.810 119.478 115.700 -0.052 0.000 2.669 2 S HA 0.623 5.093 4.470 -0.000 0.000 0.315 2 S C -0.806 173.726 174.600 -0.113 0.000 1.106 2 S CA -0.671 57.479 58.200 -0.082 0.000 1.107 2 S CB 0.833 63.976 63.200 -0.095 0.000 0.990 2 S HN 0.808 nan 8.310 nan 0.000 0.471 3 R N 2.114 122.545 120.500 -0.115 0.000 2.560 3 R HA 0.544 4.884 4.340 -0.000 0.000 0.270 3 R C -0.747 175.403 176.300 -0.251 0.000 1.074 3 R CA -0.671 55.342 56.100 -0.145 0.000 1.140 3 R CB 0.971 31.209 30.300 -0.103 0.000 1.073 3 R HN 0.387 nan 8.270 nan 0.000 0.527 4 V N 1.769 121.524 119.914 -0.266 0.000 2.347 4 V HA 0.486 4.606 4.120 -0.000 0.000 0.280 4 V C -0.250 175.625 176.094 -0.365 0.000 1.021 4 V CA -0.649 61.443 62.300 -0.347 0.000 0.847 4 V CB 1.300 32.982 31.823 -0.235 0.000 0.990 4 V HN 0.879 nan 8.190 nan 0.000 0.444 5 A N 6.363 128.879 122.820 -0.508 0.000 2.331 5 A HA 0.853 5.173 4.320 -0.000 0.000 0.320 5 A C -0.653 176.680 177.584 -0.417 0.000 1.138 5 A CA -0.569 51.093 52.037 -0.625 0.000 0.790 5 A CB 0.799 18.966 19.000 -1.388 0.000 1.206 5 A HN 0.775 nan 8.150 nan 0.000 0.470 6 I N 2.683 123.082 120.570 -0.284 0.000 2.331 6 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 6 I C -0.771 175.256 176.117 -0.151 0.000 0.998 6 I CA -0.583 60.615 61.300 -0.169 0.000 1.267 6 I CB 1.648 39.582 38.000 -0.110 0.000 1.386 6 I HN 0.290 nan 8.210 nan 0.000 0.476 7 V N 4.881 124.732 119.914 -0.106 0.000 2.444 7 V HA 0.315 4.435 4.120 -0.000 0.000 0.294 7 V C 0.279 176.373 176.094 -0.001 0.000 1.022 7 V CA -0.648 61.629 62.300 -0.038 0.000 0.850 7 V CB 1.846 33.668 31.823 -0.003 0.000 0.992 7 V HN 0.848 nan 8.190 nan 0.000 0.426 8 T N 0.604 115.165 114.554 0.011 0.000 2.922 8 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 8 T C 1.000 175.725 174.700 0.043 0.000 1.005 8 T CA 0.287 62.401 62.100 0.023 0.000 1.061 8 T CB 1.468 70.343 68.868 0.012 0.000 1.007 8 T HN 1.971 nan 8.240 nan 0.000 0.502 9 G N 0.689 109.519 108.800 0.049 0.000 2.273 9 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.280 9 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.280 9 G C 0.834 175.781 174.900 0.077 0.000 1.047 9 G CA 0.069 45.201 45.100 0.053 0.000 0.869 9 G HN 1.508 nan 8.290 nan 0.000 0.502 10 A N -0.094 122.795 122.820 0.115 0.000 2.167 10 A HA 0.377 4.697 4.320 -0.000 0.000 0.214 10 A C 2.388 180.125 177.584 0.255 0.000 1.151 10 A CA 1.955 54.112 52.037 0.200 0.000 0.735 10 A CB -0.267 18.872 19.000 0.231 0.000 0.802 10 A HN 1.710 nan 8.150 nan 0.000 0.467 11 S N -0.555 115.231 115.700 0.143 0.000 2.593 11 S HA 0.290 4.760 4.470 -0.000 0.000 0.217 11 S C 0.507 175.084 174.600 -0.039 0.000 0.966 11 S CA 0.454 58.681 58.200 0.045 0.000 0.914 11 S CB -0.640 62.581 63.200 0.035 0.000 0.776 11 S HN 1.163 nan 8.310 nan 0.000 0.523 12 S N -1.558 114.131 115.700 -0.018 0.000 2.595 12 S HA 0.677 5.147 4.470 -0.000 0.000 0.270 12 S C 0.441 175.016 174.600 -0.042 0.000 1.145 12 S CA -0.250 57.916 58.200 -0.058 0.000 0.825 12 S CB 0.683 63.853 63.200 -0.051 0.000 1.107 12 S HN 1.576 nan 8.310 nan 0.000 0.461 13 G N 2.593 111.355 108.800 -0.063 0.000 2.596 13 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.295 13 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.295 13 G C 0.621 175.505 174.900 -0.027 0.000 1.240 13 G CA 0.861 45.930 45.100 -0.051 0.000 0.985 13 G HN 1.079 nan 8.290 nan 0.000 0.555 14 N N 0.916 119.608 118.700 -0.013 0.000 2.069 14 N HA -0.056 4.684 4.740 -0.000 0.000 0.191 14 N C 2.464 177.991 175.510 0.029 0.000 1.031 14 N CA 1.481 54.535 53.050 0.005 0.000 0.852 14 N CB -0.397 38.097 38.487 0.012 0.000 1.018 14 N HN 0.745 nan 8.380 nan 0.000 0.423 15 G N 1.366 110.190 108.800 0.040 0.000 2.422 15 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 15 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 15 G C 1.467 176.438 174.900 0.117 0.000 1.146 15 G CA 0.430 45.576 45.100 0.076 0.000 0.769 15 G HN 0.158 nan 8.290 nan 0.000 0.547 16 L N 1.436 122.712 121.223 0.087 0.000 2.017 16 L HA 0.192 4.532 4.340 -0.000 0.000 0.208 16 L C 3.012 179.954 176.870 0.120 0.000 1.073 16 L CA 2.221 57.131 54.840 0.116 0.000 0.745 16 L CB -0.906 41.101 42.059 -0.085 0.000 0.894 16 L HN 0.219 nan 8.230 nan 0.000 0.432 17 A N -0.190 122.656 122.820 0.042 0.000 1.908 17 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 17 A C 2.282 179.890 177.584 0.041 0.000 1.181 17 A CA 2.213 54.271 52.037 0.035 0.000 0.627 17 A CB -0.926 18.077 19.000 0.004 0.000 0.818 17 A HN 0.542 nan 8.150 nan 0.000 0.445 18 I N -0.335 120.263 120.570 0.047 0.000 2.179 18 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 18 I C 3.003 179.186 176.117 0.109 0.000 1.088 18 I CA 1.106 62.426 61.300 0.034 0.000 1.357 18 I CB -0.379 37.676 38.000 0.092 0.000 1.051 18 I HN 0.351 nan 8.210 nan 0.000 0.409 19 A N 0.304 123.218 122.820 0.157 0.000 1.883 19 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 19 A C 2.392 179.970 177.584 -0.011 0.000 1.186 19 A CA 2.572 54.654 52.037 0.076 0.000 0.624 19 A CB -1.214 17.783 19.000 -0.006 0.000 0.822 19 A HN 0.398 nan 8.150 nan 0.000 0.444 20 T N -0.801 113.846 114.554 0.154 0.000 2.720 20 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 20 T C 2.102 176.790 174.700 -0.019 0.000 1.037 20 T CA 1.855 64.054 62.100 0.165 0.000 1.144 20 T CB -0.215 68.833 68.868 0.300 0.000 0.864 20 T HN 0.518 nan 8.240 nan 0.000 0.444 21 R N 0.071 120.545 120.500 -0.043 0.000 2.096 21 R HA 0.048 4.388 4.340 -0.000 0.000 0.235 21 R C 2.035 178.218 176.300 -0.195 0.000 1.127 21 R CA 1.325 57.345 56.100 -0.133 0.000 0.968 21 R CB -0.608 29.573 30.300 -0.199 0.000 0.861 21 R HN 0.419 nan 8.270 nan 0.000 0.440 22 F N -0.541 119.314 119.950 -0.159 0.000 2.134 22 F HA -0.205 4.322 4.527 0.000 0.000 0.299 22 F C 1.809 177.436 175.800 -0.288 0.000 1.097 22 F CA 0.496 58.377 58.000 -0.198 0.000 1.264 22 F CB -0.157 38.717 39.000 -0.211 0.000 1.001 22 F HN 0.040 nan 8.300 nan 0.000 0.479 23 L N 0.059 121.129 121.223 -0.256 0.000 2.017 23 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 23 L C 2.640 179.149 176.870 -0.602 0.000 1.073 23 L CA 1.913 56.365 54.840 -0.647 0.000 0.745 23 L CB -1.876 39.448 42.059 -1.225 0.000 0.894 23 L HN 0.105 nan 8.230 nan 0.000 0.432 24 A N -0.223 122.373 122.820 -0.373 0.000 2.019 24 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 24 A C 2.364 179.943 177.584 -0.009 0.000 1.164 24 A CA 1.662 53.673 52.037 -0.043 0.000 0.644 24 A CB -0.530 18.493 19.000 0.039 0.000 0.805 24 A HN 0.464 nan 8.150 nan 0.000 0.449 25 R N -1.148 119.317 120.500 -0.059 0.000 2.299 25 R HA 0.248 4.588 4.340 -0.000 0.000 0.197 25 R C 1.178 177.469 176.300 -0.016 0.000 0.971 25 R CA 1.433 57.516 56.100 -0.028 0.000 1.030 25 R CB -0.393 29.883 30.300 -0.039 0.000 0.932 25 R HN 0.771 nan 8.270 nan 0.000 0.477 26 G N -0.377 108.402 108.800 -0.036 0.000 2.179 26 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 26 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 26 G C -0.656 174.198 174.900 -0.077 0.000 0.990 26 G CA 0.074 45.156 45.100 -0.030 0.000 0.646 26 G HN 0.436 nan 8.290 nan 0.000 0.517 27 D N 0.252 120.598 120.400 -0.090 0.000 2.383 27 D HA 0.525 5.165 4.640 -0.000 0.000 0.248 27 D C 0.867 177.000 176.300 -0.278 0.000 1.170 27 D CA -0.071 53.838 54.000 -0.152 0.000 0.977 27 D CB 0.645 41.399 40.800 -0.078 0.000 1.120 27 D HN 0.312 nan 8.370 nan 0.000 0.481 28 R N -0.127 120.111 120.500 -0.437 0.000 2.474 28 R HA 0.594 4.934 4.340 -0.000 0.000 0.295 28 R C -0.783 175.129 176.300 -0.646 0.000 0.980 28 R CA -0.747 54.937 56.100 -0.693 0.000 0.934 28 R CB 1.505 31.037 30.300 -1.281 0.000 1.101 28 R HN 0.111 nan 8.270 nan 0.000 0.469 29 V N 1.544 121.162 119.914 -0.493 0.000 2.656 29 V HA 0.570 4.690 4.120 -0.000 0.000 0.307 29 V C -0.609 175.432 176.094 -0.088 0.000 1.051 29 V CA -0.979 61.118 62.300 -0.338 0.000 0.893 29 V CB 1.972 33.559 31.823 -0.393 0.000 0.999 29 V HN 0.898 nan 8.190 nan 0.000 0.426 30 A N 3.451 126.244 122.820 -0.044 0.000 2.273 30 A HA 0.827 5.147 4.320 -0.000 0.000 0.320 30 A C 0.226 177.772 177.584 -0.063 0.000 1.358 30 A CA -0.247 51.807 52.037 0.029 0.000 0.910 30 A CB 0.584 19.608 19.000 0.041 0.000 1.159 30 A HN 1.299 nan 8.150 nan 0.000 0.526 31 A N 4.061 126.839 122.820 -0.071 0.000 2.260 31 A HA 0.632 4.952 4.320 -0.000 0.000 0.312 31 A C -0.256 177.358 177.584 0.051 0.000 1.321 31 A CA -0.293 51.723 52.037 -0.036 0.000 0.928 31 A CB -0.087 18.855 19.000 -0.097 0.000 1.158 31 A HN 0.804 nan 8.150 nan 0.000 0.542 32 L N 2.662 123.913 121.223 0.045 0.000 2.317 32 L HA 0.671 5.011 4.340 -0.000 0.000 0.281 32 L C -0.317 176.592 176.870 0.066 0.000 1.024 32 L CA -0.642 54.226 54.840 0.047 0.000 0.810 32 L CB 1.558 43.629 42.059 0.019 0.000 1.240 32 L HN 0.690 nan 8.230 nan 0.000 0.427 33 D N 0.945 121.384 120.400 0.065 0.000 2.713 33 D HA 0.256 4.896 4.640 -0.000 0.000 0.306 33 D C 0.356 176.685 176.300 0.048 0.000 1.299 33 D CA -0.558 53.479 54.000 0.061 0.000 0.823 33 D CB 1.971 42.818 40.800 0.079 0.000 1.353 33 D HN 0.323 nan 8.370 nan 0.000 0.447 34 L N 0.170 121.418 121.223 0.042 0.000 2.217 34 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 34 L C 1.207 178.097 176.870 0.034 0.000 1.107 34 L CA 0.932 55.793 54.840 0.035 0.000 0.783 34 L CB -0.010 42.068 42.059 0.032 0.000 0.919 34 L HN 0.093 nan 8.230 nan 0.000 0.442 35 S N -1.033 114.690 115.700 0.038 0.000 2.552 35 S HA 0.558 5.028 4.470 -0.000 0.000 0.314 35 S C 0.710 175.335 174.600 0.042 0.000 1.099 35 S CA -0.295 57.926 58.200 0.035 0.000 1.070 35 S CB 1.875 65.093 63.200 0.029 0.000 0.998 35 S HN 0.162 nan 8.310 nan 0.000 0.474 36 A N 4.340 127.184 122.820 0.039 0.000 1.969 36 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 36 A C 1.718 179.329 177.584 0.044 0.000 1.169 36 A CA 1.604 53.669 52.037 0.046 0.000 0.635 36 A CB -0.653 18.369 19.000 0.036 0.000 0.810 36 A HN 0.818 nan 8.150 nan 0.000 0.445 37 E N -0.466 119.754 120.200 0.033 0.000 2.047 37 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 37 E C 2.094 178.708 176.600 0.023 0.000 0.987 37 E CA 1.824 58.239 56.400 0.026 0.000 0.799 37 E CB -0.661 29.050 29.700 0.018 0.000 0.752 37 E HN 0.527 nan 8.360 nan 0.000 0.449 38 T N 0.933 115.500 114.554 0.022 0.000 2.746 38 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 38 T C 1.858 176.566 174.700 0.014 0.000 1.039 38 T CA 0.804 62.911 62.100 0.012 0.000 1.142 38 T CB -0.250 68.626 68.868 0.014 0.000 0.866 38 T HN 0.042 nan 8.240 nan 0.000 0.444 39 L N 0.731 121.984 121.223 0.050 0.000 2.046 39 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 39 L C 2.878 179.806 176.870 0.096 0.000 1.077 39 L CA 1.095 55.995 54.840 0.099 0.000 0.747 39 L CB -0.401 41.751 42.059 0.155 0.000 0.896 39 L HN 0.142 nan 8.230 nan 0.000 0.432 40 E N -0.207 120.039 120.200 0.077 0.000 2.106 40 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 40 E C 1.991 178.610 176.600 0.032 0.000 0.984 40 E CA 1.052 57.497 56.400 0.076 0.000 0.806 40 E CB -0.057 29.679 29.700 0.059 0.000 0.750 40 E HN 0.377 nan 8.360 nan 0.000 0.458 41 E N 0.432 120.632 120.200 -0.001 0.000 2.106 41 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 41 E C 1.874 178.427 176.600 -0.080 0.000 0.984 41 E CA 1.617 57.997 56.400 -0.034 0.000 0.806 41 E CB -0.266 29.416 29.700 -0.031 0.000 0.750 41 E HN 0.090 nan 8.360 nan 0.000 0.458 42 T N 0.117 114.598 114.554 -0.122 0.000 2.777 42 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 42 T C 1.810 176.240 174.700 -0.451 0.000 1.040 42 T CA 1.377 63.303 62.100 -0.291 0.000 1.141 42 T CB -0.464 68.114 68.868 -0.484 0.000 0.868 42 T HN 0.349 nan 8.240 nan 0.000 0.444 43 A N 1.659 124.364 122.820 -0.191 0.000 1.933 43 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 43 A C 2.382 180.045 177.584 0.132 0.000 1.175 43 A CA 1.224 53.359 52.037 0.164 0.000 0.628 43 A CB -0.432 18.799 19.000 0.385 0.000 0.814 43 A HN 0.359 nan 8.150 nan 0.000 0.444 44 R N -0.846 119.673 120.500 0.033 0.000 2.115 44 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 44 R C 2.166 178.408 176.300 -0.097 0.000 1.100 44 R CA 1.754 57.851 56.100 -0.006 0.000 0.980 44 R CB -0.300 29.973 30.300 -0.046 0.000 0.875 44 R HN 0.746 nan 8.270 nan 0.000 0.445 45 T N -3.397 111.055 114.554 -0.170 0.000 3.037 45 T HA 0.084 4.434 4.350 -0.000 0.000 0.251 45 T C 1.320 175.745 174.700 -0.459 0.000 1.079 45 T CA 0.349 62.258 62.100 -0.318 0.000 1.067 45 T CB 0.169 68.796 68.868 -0.401 0.000 0.948 45 T HN 0.246 nan 8.240 nan 0.000 0.496 46 H N -1.672 117.279 119.070 -0.199 0.000 3.266 46 H HA 0.232 4.788 4.556 -0.000 0.000 0.246 46 H C 0.272 175.668 175.328 0.114 0.000 0.998 46 H CA -0.003 55.940 56.048 -0.174 0.000 1.152 46 H CB 0.582 30.057 29.762 -0.478 0.000 1.466 46 H HN 0.363 nan 8.280 nan 0.000 0.481 47 W N 1.381 122.869 121.300 0.313 0.000 2.818 47 W HA 0.210 4.870 4.660 0.000 0.000 0.403 47 W C 1.553 178.228 176.519 0.259 0.000 0.991 47 W CA -0.784 56.790 57.345 0.382 0.000 1.925 47 W CB -0.898 28.759 29.460 0.328 0.000 1.166 47 W HN 0.368 nan 8.180 nan 0.000 0.605 48 H N 1.175 120.367 119.070 0.203 0.000 2.267 48 H HA -0.256 4.300 4.556 -0.000 0.000 0.291 48 H C 2.062 177.374 175.328 -0.026 0.000 1.094 48 H CA 2.652 58.741 56.048 0.069 0.000 1.227 48 H CB 0.077 29.839 29.762 -0.000 0.000 1.351 48 H HN 0.056 nan 8.280 nan 0.000 0.483 49 A N 0.348 122.993 122.820 -0.290 0.000 1.986 49 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 49 A C 2.090 179.379 177.584 -0.490 0.000 1.171 49 A CA 1.758 53.479 52.037 -0.528 0.000 0.640 49 A CB -1.137 17.462 19.000 -0.668 0.000 0.811 49 A HN 0.653 nan 8.150 nan 0.000 0.451 50 Y N -1.123 119.211 120.300 0.056 0.000 2.475 50 Y HA 0.253 4.803 4.550 -0.000 0.000 0.289 50 Y C 2.217 178.141 175.900 0.040 0.000 1.121 50 Y CA 0.356 58.480 58.100 0.040 0.000 1.257 50 Y CB -0.412 38.072 38.460 0.042 0.000 1.026 50 Y HN 0.486 nan 8.280 nan 0.000 0.555 51 A N 1.679 124.590 122.820 0.152 0.000 5.138 51 A HA -0.468 3.852 4.320 -0.000 0.000 0.356 51 A C 1.754 179.428 177.584 0.150 0.000 1.635 51 A CA 2.560 54.673 52.037 0.127 0.000 0.691 51 A CB -1.863 17.161 19.000 0.040 0.000 1.508 51 A HN 0.577 nan 8.150 nan 0.000 0.410 52 D N 0.188 120.659 120.400 0.118 0.000 2.347 52 D HA -0.025 4.615 4.640 -0.000 0.000 0.215 52 D C 1.341 177.757 176.300 0.192 0.000 0.976 52 D CA 1.295 55.374 54.000 0.131 0.000 0.884 52 D CB -0.345 40.514 40.800 0.099 0.000 0.915 52 D HN 0.733 nan 8.370 nan 0.000 0.526 53 K N 0.110 120.602 120.400 0.154 0.000 2.555 53 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 53 K C 0.300 176.929 176.600 0.048 0.000 1.032 53 K CA 0.044 56.380 56.287 0.081 0.000 1.004 53 K CB 0.798 33.309 32.500 0.018 0.000 0.804 53 K HN 0.030 nan 8.250 nan 0.000 0.496 54 V N 1.793 121.777 119.914 0.116 0.000 2.443 54 V HA 0.287 4.407 4.120 -0.000 0.000 0.293 54 V C -1.584 174.585 176.094 0.126 0.000 1.021 54 V CA -1.145 61.167 62.300 0.021 0.000 0.848 54 V CB 1.379 33.062 31.823 -0.234 0.000 0.998 54 V HN -0.002 nan 8.190 nan 0.000 0.424 55 L N 7.660 128.979 121.223 0.159 0.000 2.257 55 L HA 0.656 4.996 4.340 -0.000 0.000 0.290 55 L C 0.087 176.978 176.870 0.035 0.000 1.044 55 L CA 0.050 54.913 54.840 0.040 0.000 0.810 55 L CB 1.029 43.022 42.059 -0.111 0.000 1.193 55 L HN 0.682 nan 8.230 nan 0.000 0.425 56 R N 3.707 124.245 120.500 0.063 0.000 2.202 56 R HA 0.611 4.951 4.340 -0.000 0.000 0.334 56 R C -1.127 175.206 176.300 0.055 0.000 1.036 56 R CA -0.214 55.946 56.100 0.100 0.000 0.878 56 R CB 1.242 31.642 30.300 0.166 0.000 1.067 56 R HN 0.482 nan 8.270 nan 0.000 0.457 57 V N 3.717 123.659 119.914 0.046 0.000 2.487 57 V HA 0.420 4.540 4.120 -0.000 0.000 0.298 57 V C 0.122 176.236 176.094 0.033 0.000 1.028 57 V CA -0.963 61.351 62.300 0.023 0.000 0.860 57 V CB 1.734 33.555 31.823 -0.002 0.000 0.991 57 V HN 0.629 nan 8.190 nan 0.000 0.427 58 R N 3.177 123.694 120.500 0.028 0.000 2.347 58 R HA 0.673 5.013 4.340 -0.000 0.000 0.304 58 R C -0.409 175.903 176.300 0.020 0.000 1.072 58 R CA 0.186 56.304 56.100 0.030 0.000 0.980 58 R CB 0.838 31.154 30.300 0.026 0.000 0.986 58 R HN 0.932 nan 8.270 nan 0.000 0.448 59 A N 3.917 126.751 122.820 0.023 0.000 2.532 59 A HA 0.156 4.476 4.320 -0.000 0.000 0.296 59 A C -1.726 175.870 177.584 0.020 0.000 1.058 59 A CA -0.876 51.171 52.037 0.017 0.000 0.729 59 A CB 1.569 20.575 19.000 0.010 0.000 1.285 59 A HN 0.697 nan 8.150 nan 0.000 0.396 60 D N 2.608 123.019 120.400 0.019 0.000 2.347 60 D HA 0.297 4.937 4.640 -0.000 0.000 0.235 60 D C 1.522 177.833 176.300 0.019 0.000 1.149 60 D CA 0.225 54.238 54.000 0.021 0.000 0.850 60 D CB 1.532 42.345 40.800 0.022 0.000 1.061 60 D HN 0.757 nan 8.370 nan 0.000 0.487 61 V N 2.951 122.877 119.914 0.019 0.000 2.688 61 V HA -0.139 3.981 4.120 -0.000 0.000 0.256 61 V C 1.857 177.965 176.094 0.023 0.000 1.084 61 V CA 1.761 64.070 62.300 0.016 0.000 1.103 61 V CB -1.073 30.758 31.823 0.014 0.000 0.688 61 V HN 0.514 nan 8.190 nan 0.000 0.480 62 A N 0.261 123.097 122.820 0.026 0.000 2.206 62 A HA 0.053 4.373 4.320 -0.000 0.000 0.211 62 A C 1.060 178.666 177.584 0.037 0.000 1.158 62 A CA 0.888 52.945 52.037 0.033 0.000 0.761 62 A CB -0.593 18.423 19.000 0.026 0.000 0.801 62 A HN 0.694 nan 8.150 nan 0.000 0.473 63 D N -0.801 119.616 120.400 0.029 0.000 2.329 63 D HA 0.267 4.907 4.640 -0.000 0.000 0.232 63 D C 1.000 177.314 176.300 0.024 0.000 1.088 63 D CA -0.316 53.700 54.000 0.027 0.000 0.835 63 D CB 0.816 41.629 40.800 0.021 0.000 1.078 63 D HN 0.301 nan 8.370 nan 0.000 0.495 64 E N 2.639 122.857 120.200 0.030 0.000 2.097 64 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 64 E C 1.781 178.386 176.600 0.009 0.000 1.000 64 E CA 1.499 57.912 56.400 0.022 0.000 0.804 64 E CB -0.104 29.617 29.700 0.035 0.000 0.740 64 E HN 0.716 nan 8.360 nan 0.000 0.454 65 G N 0.779 109.586 108.800 0.012 0.000 2.446 65 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 65 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 65 G C 1.178 176.079 174.900 0.002 0.000 1.168 65 G CA 1.117 46.220 45.100 0.006 0.000 0.771 65 G HN 0.265 nan 8.290 nan 0.000 0.551 66 D N 0.138 120.541 120.400 0.005 0.000 2.104 66 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 66 D C 2.786 179.084 176.300 -0.004 0.000 0.994 66 D CA 0.863 54.865 54.000 0.002 0.000 0.830 66 D CB -0.616 40.188 40.800 0.007 0.000 0.959 66 D HN 0.191 nan 8.370 nan 0.000 0.452 67 V N 1.479 121.390 119.914 -0.006 0.000 2.295 67 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 67 V C 2.028 178.111 176.094 -0.019 0.000 1.049 67 V CA 1.641 63.931 62.300 -0.016 0.000 1.024 67 V CB -0.503 31.307 31.823 -0.023 0.000 0.648 67 V HN 0.148 nan 8.190 nan 0.000 0.447 68 N N 0.566 119.256 118.700 -0.016 0.000 2.120 68 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 68 N C 1.841 177.346 175.510 -0.009 0.000 1.024 68 N CA 1.706 54.749 53.050 -0.011 0.000 0.852 68 N CB -0.603 37.879 38.487 -0.009 0.000 1.003 68 N HN 0.501 nan 8.380 nan 0.000 0.424 69 A N 0.750 123.563 122.820 -0.011 0.000 1.898 69 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 69 A C 2.329 179.897 177.584 -0.027 0.000 1.181 69 A CA 1.811 53.838 52.037 -0.016 0.000 0.620 69 A CB -0.811 18.181 19.000 -0.013 0.000 0.819 69 A HN 0.308 nan 8.150 nan 0.000 0.442 70 A N -0.454 122.351 122.820 -0.025 0.000 1.933 70 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 70 A C 1.962 179.518 177.584 -0.047 0.000 1.175 70 A CA 1.683 53.700 52.037 -0.033 0.000 0.628 70 A CB -0.497 18.489 19.000 -0.023 0.000 0.814 70 A HN 0.393 nan 8.150 nan 0.000 0.444 71 I N -0.066 120.481 120.570 -0.039 0.000 2.315 71 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 71 I C 2.804 178.875 176.117 -0.077 0.000 1.117 71 I CA 1.090 62.360 61.300 -0.051 0.000 1.404 71 I CB -0.521 37.474 38.000 -0.008 0.000 1.071 71 I HN 0.305 nan 8.210 nan 0.000 0.419 72 A N 0.150 122.943 122.820 -0.045 0.000 1.898 72 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 72 A C 2.511 180.043 177.584 -0.087 0.000 1.181 72 A CA 1.731 53.737 52.037 -0.051 0.000 0.620 72 A CB -1.051 17.936 19.000 -0.021 0.000 0.819 72 A HN 0.383 nan 8.150 nan 0.000 0.442 73 A N -1.020 121.747 122.820 -0.087 0.000 1.972 73 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 73 A C 2.276 179.753 177.584 -0.177 0.000 1.169 73 A CA 2.238 54.204 52.037 -0.119 0.000 0.635 73 A CB -1.142 17.798 19.000 -0.101 0.000 0.810 73 A HN 0.431 nan 8.150 nan 0.000 0.446 74 T N 0.011 114.476 114.554 -0.148 0.000 2.737 74 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 74 T C 2.003 176.619 174.700 -0.141 0.000 1.038 74 T CA 1.577 63.593 62.100 -0.139 0.000 1.144 74 T CB -0.244 68.589 68.868 -0.059 0.000 0.866 74 T HN 0.287 nan 8.240 nan 0.000 0.434 75 M N 1.180 120.681 119.600 -0.165 0.000 2.086 75 M HA -0.049 4.431 4.480 -0.000 0.000 0.261 75 M C 2.300 178.523 176.300 -0.128 0.000 1.067 75 M CA 1.414 56.610 55.300 -0.173 0.000 1.116 75 M CB -1.059 31.385 32.600 -0.260 0.000 1.348 75 M HN 0.174 nan 8.290 nan 0.000 0.407 76 E N 0.105 120.223 120.200 -0.137 0.000 2.038 76 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 76 E C 1.989 178.493 176.600 -0.160 0.000 1.000 76 E CA 1.435 57.761 56.400 -0.123 0.000 0.803 76 E CB -0.455 29.176 29.700 -0.115 0.000 0.750 76 E HN 0.505 nan 8.360 nan 0.000 0.448 77 Q N -0.594 119.037 119.800 -0.283 0.000 2.049 77 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 77 Q C 1.556 177.335 176.000 -0.368 0.000 0.971 77 Q CA 1.357 56.886 55.803 -0.456 0.000 0.833 77 Q CB -0.088 28.138 28.738 -0.854 0.000 0.896 77 Q HN 0.188 nan 8.270 nan 0.000 0.434 78 F N -1.922 117.980 119.950 -0.081 0.000 2.717 78 F HA 0.416 4.943 4.527 -0.000 0.000 0.295 78 F C 1.639 177.389 175.800 -0.084 0.000 1.117 78 F CA 0.383 58.332 58.000 -0.084 0.000 1.361 78 F CB 0.298 39.235 39.000 -0.104 0.000 1.112 78 F HN 0.221 nan 8.300 nan 0.000 0.594 79 G N 0.469 109.303 108.800 0.056 0.000 2.179 79 G HA2 0.033 3.993 3.960 -0.000 0.000 0.260 79 G HA3 0.033 3.993 3.960 -0.000 0.000 0.260 79 G C 0.256 175.143 174.900 -0.022 0.000 0.977 79 G CA 0.249 45.352 45.100 0.004 0.000 0.641 79 G HN 0.921 nan 8.290 nan 0.000 0.533 80 A N -1.316 121.489 122.820 -0.025 0.000 2.544 80 A HA 0.761 5.081 4.320 -0.000 0.000 0.291 80 A C -1.337 176.198 177.584 -0.080 0.000 1.055 80 A CA -0.258 51.741 52.037 -0.063 0.000 0.651 80 A CB 0.786 19.761 19.000 -0.041 0.000 1.296 80 A HN 0.983 nan 8.150 nan 0.000 0.431 81 I N 1.463 121.975 120.570 -0.097 0.000 2.503 81 I HA 0.298 4.468 4.170 -0.000 0.000 0.282 81 I C -0.491 175.570 176.117 -0.094 0.000 1.059 81 I CA -0.446 60.791 61.300 -0.105 0.000 1.081 81 I CB 1.957 39.888 38.000 -0.114 0.000 1.210 81 I HN 0.728 nan 8.210 nan 0.000 0.450 82 D N 4.084 124.411 120.400 -0.121 0.000 2.262 82 D HA 0.135 4.775 4.640 -0.000 0.000 0.212 82 D C 0.370 176.600 176.300 -0.117 0.000 0.964 82 D CA 1.202 55.138 54.000 -0.107 0.000 0.875 82 D CB 1.189 41.923 40.800 -0.111 0.000 0.996 82 D HN 0.156 nan 8.370 nan 0.000 0.497 83 V N 1.506 121.315 119.914 -0.175 0.000 2.760 83 V HA 0.350 4.470 4.120 -0.000 0.000 0.309 83 V C -1.051 174.928 176.094 -0.192 0.000 1.077 83 V CA -0.966 61.230 62.300 -0.175 0.000 0.910 83 V CB 2.903 34.582 31.823 -0.240 0.000 1.008 83 V HN -0.058 nan 8.190 nan 0.000 0.424 84 L N 5.544 126.692 121.223 -0.124 0.000 2.349 84 L HA 0.760 5.100 4.340 -0.000 0.000 0.278 84 L C -0.864 175.970 176.870 -0.060 0.000 0.996 84 L CA -0.119 54.657 54.840 -0.106 0.000 0.825 84 L CB 1.889 43.896 42.059 -0.088 0.000 1.243 84 L HN 0.429 nan 8.230 nan 0.000 0.412 85 V N 5.360 125.248 119.914 -0.044 0.000 2.293 85 V HA 0.415 4.535 4.120 -0.000 0.000 0.275 85 V C -0.154 175.944 176.094 0.007 0.000 1.021 85 V CA -0.657 61.653 62.300 0.017 0.000 0.815 85 V CB 0.949 32.828 31.823 0.094 0.000 1.025 85 V HN 0.717 nan 8.190 nan 0.000 0.448 86 N N 4.083 122.784 118.700 0.002 0.000 2.605 86 N HA 0.073 4.813 4.740 -0.000 0.000 0.258 86 N C 0.821 176.340 175.510 0.014 0.000 1.156 86 N CA 0.123 53.174 53.050 0.001 0.000 1.008 86 N CB 0.742 39.225 38.487 -0.008 0.000 1.354 86 N HN 0.766 nan 8.380 nan 0.000 0.509 87 N N 1.399 120.113 118.700 0.023 0.000 2.454 87 N HA 0.038 4.778 4.740 -0.000 0.000 0.177 87 N C 0.269 175.797 175.510 0.030 0.000 1.049 87 N CA -0.173 52.896 53.050 0.031 0.000 0.887 87 N CB 0.248 38.761 38.487 0.044 0.000 1.095 87 N HN 0.370 nan 8.380 nan 0.000 0.446 88 A N -0.166 122.671 122.820 0.028 0.000 2.587 88 A HA 0.473 4.793 4.320 -0.000 0.000 0.235 88 A C 0.586 178.189 177.584 0.031 0.000 1.044 88 A CA 0.805 52.860 52.037 0.030 0.000 0.754 88 A CB -0.635 18.382 19.000 0.027 0.000 0.968 88 A HN 0.505 nan 8.150 nan 0.000 0.509 89 G N 0.521 109.347 108.800 0.043 0.000 2.579 89 G HA2 0.593 4.553 3.960 -0.000 0.000 0.292 89 G HA3 0.593 4.553 3.960 -0.000 0.000 0.292 89 G C -0.892 174.060 174.900 0.087 0.000 1.484 89 G CA -0.119 45.018 45.100 0.062 0.000 0.813 89 G HN 1.547 nan 8.290 nan 0.000 0.515 90 I N -2.096 118.547 120.570 0.122 0.000 2.969 90 I HA 0.748 4.918 4.170 -0.000 0.000 0.307 90 I C 0.867 177.124 176.117 0.234 0.000 1.149 90 I CA -0.651 60.728 61.300 0.131 0.000 1.008 90 I CB 2.314 40.372 38.000 0.097 0.000 1.232 90 I HN 0.591 nan 8.210 nan 0.000 0.435 91 T N -0.497 114.167 114.554 0.183 0.000 3.037 91 T HA 0.546 4.896 4.350 -0.000 0.000 0.252 91 T C 0.878 175.697 174.700 0.198 0.000 1.073 91 T CA 0.335 62.548 62.100 0.188 0.000 1.091 91 T CB -0.141 68.742 68.868 0.025 0.000 0.935 91 T HN 1.949 nan 8.240 nan 0.000 0.488 92 G N 2.222 111.123 108.800 0.169 0.000 2.619 92 G HA2 0.043 4.003 3.960 -0.000 0.000 0.686 92 G HA3 0.043 4.003 3.960 -0.000 0.000 0.686 92 G C -0.635 174.349 174.900 0.140 0.000 1.256 92 G CA -0.535 44.648 45.100 0.137 0.000 0.826 92 G HN 0.857 nan 8.290 nan 0.000 0.619 93 N N -0.958 117.800 118.700 0.096 0.000 2.322 93 N HA 0.442 5.182 4.740 -0.000 0.000 0.270 93 N C 1.926 177.440 175.510 0.007 0.000 1.286 93 N CA 0.596 53.680 53.050 0.056 0.000 0.948 93 N CB 0.118 38.620 38.487 0.026 0.000 1.164 93 N HN 1.385 nan 8.380 nan 0.000 0.551 94 S N -1.918 113.736 115.700 -0.075 0.000 2.465 94 S HA -0.163 4.307 4.470 -0.000 0.000 0.241 94 S C 0.949 175.516 174.600 -0.055 0.000 1.000 94 S CA 0.998 59.131 58.200 -0.111 0.000 0.964 94 S CB -0.625 62.473 63.200 -0.170 0.000 0.763 94 S HN 0.680 nan 8.310 nan 0.000 0.512 95 E N 1.106 121.290 120.200 -0.026 0.000 2.447 95 E HA 0.263 4.613 4.350 -0.000 0.000 0.195 95 E C 0.645 177.252 176.600 0.013 0.000 1.028 95 E CA 0.331 56.722 56.400 -0.015 0.000 0.876 95 E CB 0.108 29.801 29.700 -0.012 0.000 0.885 95 E HN 0.627 nan 8.360 nan 0.000 0.500 96 A N 1.642 124.486 122.820 0.041 0.000 3.056 96 A HA 0.412 4.732 4.320 -0.000 0.000 0.274 96 A C 0.632 178.266 177.584 0.083 0.000 1.661 96 A CA 0.034 52.119 52.037 0.081 0.000 1.363 96 A CB -0.305 18.760 19.000 0.108 0.000 1.139 96 A HN 0.230 nan 8.150 nan 0.000 0.598 97 G N -0.035 108.799 108.800 0.058 0.000 3.374 97 G HA2 0.449 4.409 3.960 -0.000 0.000 0.200 97 G HA3 0.449 4.409 3.960 -0.000 0.000 0.200 97 G C 0.567 175.519 174.900 0.086 0.000 1.801 97 G CA 0.373 45.510 45.100 0.062 0.000 0.842 97 G HN 1.134 nan 8.290 nan 0.000 0.688 98 V N 0.224 120.181 119.914 0.071 0.000 3.139 98 V HA 0.271 4.391 4.120 -0.000 0.000 0.307 98 V C 1.799 177.954 176.094 0.103 0.000 1.095 98 V CA -0.062 62.301 62.300 0.105 0.000 1.160 98 V CB 0.982 32.884 31.823 0.133 0.000 1.003 98 V HN 0.600 nan 8.190 nan 0.000 0.489 99 L N 1.980 123.283 121.223 0.133 0.000 1.971 99 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 99 L C 2.905 179.835 176.870 0.099 0.000 1.072 99 L CA 2.527 57.438 54.840 0.118 0.000 0.758 99 L CB -0.707 41.415 42.059 0.105 0.000 0.889 99 L HN 1.129 nan 8.230 nan 0.000 0.433 100 H N -1.235 117.846 119.070 0.018 0.000 2.489 100 H HA -0.129 4.427 4.556 -0.000 0.000 0.295 100 H C 1.509 176.844 175.328 0.011 0.000 1.082 100 H CA 1.719 57.770 56.048 0.005 0.000 1.295 100 H CB -0.712 29.052 29.762 0.003 0.000 1.380 100 H HN 0.533 nan 8.280 nan 0.000 0.548 101 T N -1.210 113.084 114.554 -0.433 0.000 3.105 101 T HA 0.073 4.423 4.350 -0.000 0.000 0.253 101 T C 0.938 175.562 174.700 -0.126 0.000 1.047 101 T CA 0.149 62.036 62.100 -0.355 0.000 0.944 101 T CB -0.345 68.275 68.868 -0.414 0.000 1.016 101 T HN 0.425 nan 8.240 nan 0.000 0.544 102 T N 2.127 116.654 114.554 -0.045 0.000 2.817 102 T HA 0.469 4.819 4.350 -0.000 0.000 0.293 102 T C -2.880 171.840 174.700 0.032 0.000 0.964 102 T CA -1.758 60.356 62.100 0.023 0.000 1.085 102 T CB 0.485 69.411 68.868 0.097 0.000 0.921 102 T HN -0.038 nan 8.240 nan 0.000 0.502 103 P HA 0.109 nan 4.420 nan 0.000 0.268 103 P C 1.195 178.543 177.300 0.080 0.000 1.204 103 P CA -0.503 62.621 63.100 0.041 0.000 0.768 103 P CB 0.562 32.284 31.700 0.037 0.000 0.842 104 V N 2.508 122.459 119.914 0.061 0.000 2.380 104 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 104 V C 2.248 178.425 176.094 0.139 0.000 1.063 104 V CA 2.043 64.395 62.300 0.087 0.000 1.055 104 V CB -0.995 30.853 31.823 0.042 0.000 0.657 104 V HN 0.725 nan 8.190 nan 0.000 0.455 105 E N 0.013 120.269 120.200 0.094 0.000 2.085 105 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 105 E C 2.231 178.890 176.600 0.099 0.000 0.994 105 E CA 1.540 57.992 56.400 0.086 0.000 0.801 105 E CB -0.083 29.651 29.700 0.057 0.000 0.743 105 E HN 0.587 nan 8.360 nan 0.000 0.453 106 Q N -0.347 119.517 119.800 0.107 0.000 2.079 106 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 106 Q C 2.090 178.166 176.000 0.126 0.000 0.974 106 Q CA 1.026 56.891 55.803 0.104 0.000 0.840 106 Q CB -0.601 28.196 28.738 0.099 0.000 0.898 106 Q HN 0.362 nan 8.270 nan 0.000 0.430 107 F N 2.318 122.292 119.950 0.039 0.000 2.102 107 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 107 F C 1.505 177.326 175.800 0.034 0.000 1.105 107 F CA 1.543 59.567 58.000 0.040 0.000 1.239 107 F CB 0.018 39.038 39.000 0.033 0.000 0.991 107 F HN 0.017 nan 8.300 nan 0.000 0.474 108 D N 0.423 120.941 120.400 0.196 0.000 2.144 108 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 108 D C 2.170 178.455 176.300 -0.024 0.000 0.984 108 D CA 1.301 55.352 54.000 0.085 0.000 0.834 108 D CB -0.389 40.492 40.800 0.136 0.000 0.955 108 D HN 0.357 nan 8.370 nan 0.000 0.465 109 K N 0.688 121.089 120.400 0.002 0.000 2.025 109 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 109 K C 2.004 178.582 176.600 -0.036 0.000 1.049 109 K CA 0.711 56.998 56.287 -0.001 0.000 0.933 109 K CB 0.011 32.528 32.500 0.029 0.000 0.714 109 K HN -0.096 nan 8.250 nan 0.000 0.438 110 V N 1.592 121.467 119.914 -0.065 0.000 2.332 110 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 110 V C 2.499 178.497 176.094 -0.161 0.000 1.055 110 V CA 1.557 63.809 62.300 -0.080 0.000 1.038 110 V CB -0.346 31.435 31.823 -0.071 0.000 0.651 110 V HN 0.417 nan 8.190 nan 0.000 0.450 111 M N -0.356 119.069 119.600 -0.293 0.000 2.132 111 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 111 M C 2.430 178.649 176.300 -0.135 0.000 1.065 111 M CA 2.113 57.242 55.300 -0.285 0.000 1.122 111 M CB -1.451 30.891 32.600 -0.431 0.000 1.365 111 M HN 0.406 nan 8.290 nan 0.000 0.411 112 A N -0.095 122.671 122.820 -0.089 0.000 1.902 112 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 112 A C 2.452 180.028 177.584 -0.013 0.000 1.181 112 A CA 1.824 53.843 52.037 -0.030 0.000 0.623 112 A CB -0.887 18.109 19.000 -0.007 0.000 0.818 112 A HN 0.294 nan 8.150 nan 0.000 0.443 113 V N 0.639 120.543 119.914 -0.017 0.000 2.302 113 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 113 V C 2.144 178.232 176.094 -0.010 0.000 1.036 113 V CA 2.061 64.361 62.300 -0.001 0.000 1.020 113 V CB -0.945 30.885 31.823 0.011 0.000 0.657 113 V HN 0.531 nan 8.190 nan 0.000 0.453 114 N N -0.151 118.528 118.700 -0.036 0.000 2.331 114 N HA -0.068 4.672 4.740 -0.000 0.000 0.180 114 N C 1.398 176.875 175.510 -0.055 0.000 1.019 114 N CA 1.209 54.226 53.050 -0.055 0.000 0.881 114 N CB 0.028 38.450 38.487 -0.108 0.000 0.972 114 N HN 0.409 nan 8.380 nan 0.000 0.435 115 V N -0.257 119.627 119.914 -0.051 0.000 2.840 115 V HA 0.142 4.262 4.120 -0.000 0.000 0.234 115 V C 2.182 178.298 176.094 0.037 0.000 1.159 115 V CA 0.183 62.467 62.300 -0.026 0.000 1.194 115 V CB -0.290 31.496 31.823 -0.062 0.000 0.971 115 V HN 0.029 nan 8.190 nan 0.000 0.494 116 R N 0.965 121.485 120.500 0.032 0.000 2.105 116 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 116 R C 2.211 178.599 176.300 0.146 0.000 1.135 116 R CA 1.880 58.046 56.100 0.110 0.000 0.967 116 R CB -0.730 29.610 30.300 0.067 0.000 0.861 116 R HN 0.549 nan 8.270 nan 0.000 0.442 117 G N 0.957 109.799 108.800 0.071 0.000 2.442 117 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 117 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 117 G C 1.451 176.375 174.900 0.040 0.000 1.141 117 G CA 0.836 45.964 45.100 0.048 0.000 0.763 117 G HN 0.281 nan 8.290 nan 0.000 0.554 118 I N -0.414 120.187 120.570 0.051 0.000 2.286 118 I HA -0.047 4.123 4.170 -0.000 0.000 0.245 118 I C 2.421 178.568 176.117 0.051 0.000 1.104 118 I CA 0.772 62.093 61.300 0.035 0.000 1.397 118 I CB -0.304 37.714 38.000 0.029 0.000 1.072 118 I HN 0.197 nan 8.210 nan 0.000 0.417 119 F N 2.091 122.027 119.950 -0.024 0.000 2.095 119 F HA -0.235 4.292 4.527 0.000 0.000 0.298 119 F C 2.186 177.975 175.800 -0.018 0.000 1.104 119 F CA 1.745 59.734 58.000 -0.018 0.000 1.232 119 F CB -0.399 38.594 39.000 -0.012 0.000 0.987 119 F HN -0.111 nan 8.300 nan 0.000 0.475 120 L N -0.035 121.093 121.223 -0.159 0.000 2.046 120 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 120 L C 2.851 179.591 176.870 -0.217 0.000 1.077 120 L CA 1.300 55.991 54.840 -0.248 0.000 0.747 120 L CB -1.620 40.416 42.059 -0.038 0.000 0.896 120 L HN 0.363 nan 8.230 nan 0.000 0.432 121 G N -0.740 107.983 108.800 -0.128 0.000 2.421 121 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 121 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 121 G C 1.630 176.445 174.900 -0.142 0.000 1.171 121 G CA 0.985 46.022 45.100 -0.105 0.000 0.775 121 G HN 0.395 nan 8.290 nan 0.000 0.543 122 C N -0.279 118.919 119.300 -0.170 0.000 2.429 122 C HA 0.051 4.511 4.460 -0.000 0.000 0.277 122 C C 2.833 177.667 174.990 -0.260 0.000 1.262 122 C CA 0.934 59.835 59.018 -0.195 0.000 1.733 122 C CB -0.857 26.785 27.740 -0.164 0.000 2.010 122 C HN 0.557 nan 8.230 nan 0.000 0.483 123 R N 0.967 121.243 120.500 -0.374 0.000 2.096 123 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 123 R C 2.129 178.285 176.300 -0.240 0.000 1.127 123 R CA 1.749 57.619 56.100 -0.384 0.000 0.968 123 R CB -0.309 29.607 30.300 -0.639 0.000 0.861 123 R HN 0.507 nan 8.270 nan 0.000 0.440 124 A N 0.159 122.864 122.820 -0.191 0.000 1.970 124 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 124 A C 2.095 179.662 177.584 -0.029 0.000 1.170 124 A CA 1.272 53.250 52.037 -0.099 0.000 0.645 124 A CB -0.254 18.707 19.000 -0.064 0.000 0.816 124 A HN 0.332 nan 8.150 nan 0.000 0.447 125 V N -2.714 117.169 119.914 -0.052 0.000 2.878 125 V HA 0.056 4.176 4.120 -0.000 0.000 0.250 125 V C 2.104 178.168 176.094 -0.050 0.000 1.075 125 V CA 1.021 63.328 62.300 0.012 0.000 1.096 125 V CB -0.754 31.043 31.823 -0.043 0.000 0.724 125 V HN 0.375 nan 8.190 nan 0.000 0.467 126 L N 0.236 121.362 121.223 -0.162 0.000 2.012 126 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 126 L C 0.278 177.047 176.870 -0.168 0.000 1.073 126 L CA 2.216 56.917 54.840 -0.233 0.000 0.748 126 L CB -1.777 40.042 42.059 -0.399 0.000 0.891 126 L HN 0.352 nan 8.230 nan 0.000 0.431 127 P HA -0.170 nan 4.420 nan 0.000 0.216 127 P C 1.348 178.518 177.300 -0.216 0.000 1.150 127 P CA 1.404 64.374 63.100 -0.216 0.000 0.837 127 P CB -0.126 31.386 31.700 -0.314 0.000 0.786 128 H N -1.434 117.599 119.070 -0.061 0.000 2.357 128 H HA 0.041 4.597 4.556 -0.000 0.000 0.301 128 H C 2.003 177.300 175.328 -0.051 0.000 1.082 128 H CA 1.341 57.359 56.048 -0.051 0.000 1.342 128 H CB -0.811 28.919 29.762 -0.055 0.000 1.389 128 H HN 0.200 nan 8.280 nan 0.000 0.511 129 M N 0.298 119.926 119.600 0.047 0.000 2.159 129 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 129 M C 2.488 178.785 176.300 -0.004 0.000 1.063 129 M CA 1.189 56.488 55.300 -0.002 0.000 1.110 129 M CB -0.274 32.296 32.600 -0.049 0.000 1.374 129 M HN 0.098 nan 8.290 nan 0.000 0.411 130 L N 0.037 121.252 121.223 -0.015 0.000 2.046 130 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 130 L C 2.382 179.260 176.870 0.013 0.000 1.077 130 L CA 1.154 56.002 54.840 0.013 0.000 0.747 130 L CB -0.596 41.479 42.059 0.027 0.000 0.896 130 L HN 0.333 nan 8.230 nan 0.000 0.432 131 L N -0.869 120.357 121.223 0.006 0.000 2.093 131 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 131 L C 2.580 179.460 176.870 0.018 0.000 1.085 131 L CA 1.224 56.071 54.840 0.012 0.000 0.755 131 L CB -0.329 41.740 42.059 0.017 0.000 0.904 131 L HN 0.334 nan 8.230 nan 0.000 0.435 132 Q N -0.411 119.401 119.800 0.021 0.000 2.297 132 Q HA -0.043 4.297 4.340 -0.000 0.000 0.204 132 Q C 1.444 177.449 176.000 0.009 0.000 0.962 132 Q CA 0.789 56.600 55.803 0.013 0.000 0.879 132 Q CB 0.067 28.810 28.738 0.009 0.000 0.947 132 Q HN 0.615 nan 8.270 nan 0.000 0.462 133 G N -0.083 108.724 108.800 0.012 0.000 2.153 133 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.252 133 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.252 133 G C -0.088 174.818 174.900 0.011 0.000 0.994 133 G CA 0.183 45.291 45.100 0.014 0.000 0.698 133 G HN 0.626 nan 8.290 nan 0.000 0.521 134 A N -1.645 121.177 122.820 0.003 0.000 2.582 134 A HA 1.045 5.365 4.320 -0.000 0.000 0.297 134 A C 0.020 177.593 177.584 -0.018 0.000 1.059 134 A CA 0.345 52.379 52.037 -0.004 0.000 0.705 134 A CB 1.244 20.240 19.000 -0.007 0.000 1.279 134 A HN 2.264 nan 8.150 nan 0.000 0.404 135 G N -0.470 108.315 108.800 -0.025 0.000 2.473 135 G HA2 0.643 4.603 3.960 -0.000 0.000 0.298 135 G HA3 0.643 4.603 3.960 -0.000 0.000 0.298 135 G C -1.895 172.978 174.900 -0.045 0.000 1.575 135 G CA -0.124 44.950 45.100 -0.043 0.000 0.846 135 G HN 1.467 nan 8.290 nan 0.000 0.585 136 V N 1.619 121.502 119.914 -0.052 0.000 2.588 136 V HA 0.664 4.784 4.120 -0.000 0.000 0.304 136 V C -0.282 175.783 176.094 -0.049 0.000 1.042 136 V CA -0.648 61.625 62.300 -0.044 0.000 0.877 136 V CB 1.747 33.552 31.823 -0.031 0.000 0.996 136 V HN 0.692 nan 8.190 nan 0.000 0.425 137 I N 4.172 124.716 120.570 -0.044 0.000 2.498 137 I HA 0.581 4.751 4.170 -0.000 0.000 0.290 137 I C -0.975 175.132 176.117 -0.017 0.000 1.032 137 I CA -0.872 60.404 61.300 -0.041 0.000 1.073 137 I CB 2.311 40.274 38.000 -0.061 0.000 1.251 137 I HN 0.269 nan 8.210 nan 0.000 0.426 138 V N 5.673 125.587 119.914 0.001 0.000 2.407 138 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 138 V C -0.443 175.660 176.094 0.016 0.000 1.018 138 V CA -0.775 61.536 62.300 0.018 0.000 0.842 138 V CB 1.687 33.539 31.823 0.048 0.000 0.996 138 V HN 0.621 nan 8.190 nan 0.000 0.426 139 N N 4.435 123.140 118.700 0.010 0.000 2.430 139 N HA 0.483 5.223 4.740 -0.000 0.000 0.292 139 N C -0.671 174.845 175.510 0.010 0.000 1.051 139 N CA -0.591 52.462 53.050 0.006 0.000 0.917 139 N CB 2.119 40.605 38.487 -0.002 0.000 1.164 139 N HN 0.402 nan 8.380 nan 0.000 0.484 140 I N 2.116 122.692 120.570 0.011 0.000 2.281 140 I HA 0.228 4.398 4.170 -0.000 0.000 0.293 140 I C 1.110 177.226 176.117 -0.003 0.000 1.085 140 I CA -0.337 60.972 61.300 0.015 0.000 1.257 140 I CB -0.325 37.692 38.000 0.028 0.000 1.430 140 I HN 0.474 nan 8.210 nan 0.000 0.489 141 A N 5.245 128.058 122.820 -0.012 0.000 3.763 141 A HA 0.770 5.090 4.320 -0.000 0.000 0.173 141 A C 0.450 178.011 177.584 -0.038 0.000 1.783 141 A CA -0.027 51.980 52.037 -0.049 0.000 1.617 141 A CB 0.599 19.570 19.000 -0.049 0.000 1.579 141 A HN 0.602 nan 8.150 nan 0.000 0.614 142 S N -3.640 112.027 115.700 -0.055 0.000 2.633 142 S HA 0.276 4.746 4.470 -0.000 0.000 0.271 142 S C 0.363 174.909 174.600 -0.092 0.000 1.112 142 S CA 0.095 58.273 58.200 -0.037 0.000 0.828 142 S CB 0.607 63.792 63.200 -0.025 0.000 1.086 142 S HN 1.771 nan 8.310 nan 0.000 0.461 143 V N 1.520 121.378 119.914 -0.092 0.000 2.913 143 V HA 0.201 4.321 4.120 -0.000 0.000 0.260 143 V C 2.239 178.196 176.094 -0.228 0.000 1.098 143 V CA 2.016 64.267 62.300 -0.082 0.000 1.121 143 V CB -1.540 30.301 31.823 0.030 0.000 0.714 143 V HN 1.132 nan 8.190 nan 0.000 0.487 144 A N 0.270 122.800 122.820 -0.483 0.000 2.216 144 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 144 A C 2.327 179.758 177.584 -0.255 0.000 1.160 144 A CA 1.624 53.337 52.037 -0.541 0.000 0.725 144 A CB -0.691 17.943 19.000 -0.609 0.000 0.784 144 A HN 0.569 nan 8.150 nan 0.000 0.472 145 S N -0.742 114.846 115.700 -0.186 0.000 2.461 145 S HA 0.110 4.580 4.470 -0.000 0.000 0.228 145 S C 1.479 176.036 174.600 -0.071 0.000 1.005 145 S CA 0.951 59.080 58.200 -0.119 0.000 0.942 145 S CB -0.121 63.025 63.200 -0.090 0.000 0.776 145 S HN 0.596 nan 8.310 nan 0.000 0.514 146 L N 0.271 121.458 121.223 -0.060 0.000 2.577 146 L HA 0.325 4.665 4.340 -0.000 0.000 0.225 146 L C 0.342 177.210 176.870 -0.002 0.000 1.053 146 L CA -0.067 54.761 54.840 -0.019 0.000 0.866 146 L CB 0.259 42.319 42.059 0.002 0.000 1.132 146 L HN 0.162 nan 8.230 nan 0.000 0.486 147 V N -3.209 116.702 119.914 -0.005 0.000 3.141 147 V HA 0.886 5.006 4.120 -0.000 0.000 0.312 147 V C -0.469 175.634 176.094 0.016 0.000 1.157 147 V CA -0.973 61.350 62.300 0.038 0.000 1.041 147 V CB 1.623 33.513 31.823 0.110 0.000 1.071 147 V HN -0.023 nan 8.190 nan 0.000 0.441 148 A N 1.581 124.450 122.820 0.080 0.000 2.306 148 A HA 0.810 5.130 4.320 -0.000 0.000 0.314 148 A C -0.785 176.959 177.584 0.267 0.000 1.164 148 A CA -0.335 51.768 52.037 0.111 0.000 0.822 148 A CB 0.353 19.424 19.000 0.118 0.000 1.130 148 A HN 0.685 nan 8.150 nan 0.000 0.496 149 F N 2.522 122.571 119.950 0.165 0.000 2.424 149 F HA 0.385 4.912 4.527 -0.000 0.000 0.356 149 F C -1.935 173.940 175.800 0.125 0.000 1.110 149 F CA -2.603 55.489 58.000 0.154 0.000 1.161 149 F CB 0.816 39.898 39.000 0.137 0.000 1.115 149 F HN 0.317 nan 8.300 nan 0.000 0.507 150 P HA 0.179 nan 4.420 nan 0.000 0.265 150 P C 0.584 177.970 177.300 0.143 0.000 1.193 150 P CA 0.523 63.728 63.100 0.175 0.000 0.765 150 P CB 0.510 32.286 31.700 0.127 0.000 0.823 151 G N 2.334 111.211 108.800 0.128 0.000 2.179 151 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 151 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 151 G C 0.266 175.240 174.900 0.123 0.000 1.010 151 G CA -0.247 44.916 45.100 0.105 0.000 0.736 151 G HN 0.550 nan 8.290 nan 0.000 0.513 152 R N 0.102 120.711 120.500 0.183 0.000 2.638 152 R HA 0.399 4.739 4.340 -0.000 0.000 0.261 152 R C 1.159 177.616 176.300 0.263 0.000 1.515 152 R CA 0.254 56.487 56.100 0.222 0.000 1.623 152 R CB 0.167 30.623 30.300 0.260 0.000 1.347 152 R HN 0.231 nan 8.270 nan 0.000 0.705 153 S N 0.591 116.417 115.700 0.211 0.000 2.355 153 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 153 S C 1.879 176.615 174.600 0.227 0.000 1.031 153 S CA 1.732 60.056 58.200 0.206 0.000 0.993 153 S CB 0.332 63.641 63.200 0.182 0.000 0.859 153 S HN 0.563 nan 8.310 nan 0.000 0.453 154 A N 0.158 123.124 122.820 0.243 0.000 1.877 154 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 154 A C 2.025 179.666 177.584 0.094 0.000 1.186 154 A CA 1.789 53.935 52.037 0.182 0.000 0.620 154 A CB -1.293 17.796 19.000 0.148 0.000 0.822 154 A HN 0.743 nan 8.150 nan 0.000 0.443 155 Y N 1.154 121.485 120.300 0.052 0.000 2.097 155 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 155 Y C 2.740 178.651 175.900 0.017 0.000 1.152 155 Y CA 2.558 60.683 58.100 0.042 0.000 1.136 155 Y CB -0.796 37.730 38.460 0.110 0.000 0.975 155 Y HN 0.310 nan 8.280 nan 0.000 0.498 156 T N -0.402 114.261 114.554 0.183 0.000 2.665 156 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 156 T C 1.756 176.424 174.700 -0.053 0.000 1.035 156 T CA 2.240 64.360 62.100 0.033 0.000 1.151 156 T CB -0.727 68.214 68.868 0.123 0.000 0.862 156 T HN 0.451 nan 8.240 nan 0.000 0.438 157 T N 2.151 116.715 114.554 0.015 0.000 2.652 157 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 157 T C 2.471 177.125 174.700 -0.077 0.000 1.039 157 T CA 1.849 63.959 62.100 0.016 0.000 1.153 157 T CB -0.621 68.327 68.868 0.134 0.000 0.863 157 T HN 0.642 nan 8.240 nan 0.000 0.428 158 S N 1.642 117.248 115.700 -0.157 0.000 2.370 158 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 158 S C 1.963 176.434 174.600 -0.216 0.000 1.033 158 S CA 0.884 58.960 58.200 -0.207 0.000 1.011 158 S CB -0.329 62.718 63.200 -0.253 0.000 0.852 158 S HN 0.241 nan 8.310 nan 0.000 0.457 159 K N 1.404 121.622 120.400 -0.303 0.000 2.283 159 K HA 0.118 4.438 4.320 -0.000 0.000 0.202 159 K C 2.290 178.794 176.600 -0.160 0.000 1.048 159 K CA 1.061 57.182 56.287 -0.277 0.000 0.948 159 K CB -1.281 30.977 32.500 -0.402 0.000 0.742 159 K HN 0.571 nan 8.250 nan 0.000 0.458 160 G N 1.131 109.857 108.800 -0.123 0.000 2.408 160 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 160 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 160 G C 1.682 176.547 174.900 -0.057 0.000 1.150 160 G CA 0.955 46.011 45.100 -0.073 0.000 0.776 160 G HN 0.358 nan 8.290 nan 0.000 0.542 161 A N 0.188 122.970 122.820 -0.063 0.000 1.930 161 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 161 A C 2.572 180.132 177.584 -0.041 0.000 1.175 161 A CA 1.639 53.648 52.037 -0.047 0.000 0.627 161 A CB -0.522 18.445 19.000 -0.054 0.000 0.815 161 A HN 0.231 nan 8.150 nan 0.000 0.443 162 V N -0.172 119.704 119.914 -0.063 0.000 2.343 162 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 162 V C 2.492 178.567 176.094 -0.032 0.000 1.051 162 V CA 1.939 64.210 62.300 -0.047 0.000 1.036 162 V CB -0.789 30.989 31.823 -0.074 0.000 0.654 162 V HN 0.606 nan 8.190 nan 0.000 0.451 163 L N -0.026 121.173 121.223 -0.041 0.000 2.017 163 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 163 L C 2.459 179.322 176.870 -0.012 0.000 1.073 163 L CA 1.945 56.769 54.840 -0.027 0.000 0.745 163 L CB -0.749 41.291 42.059 -0.033 0.000 0.894 163 L HN 0.241 nan 8.230 nan 0.000 0.432 164 Q N -0.482 119.311 119.800 -0.012 0.000 2.172 164 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 164 Q C 2.340 178.347 176.000 0.013 0.000 0.964 164 Q CA 1.749 57.552 55.803 -0.001 0.000 0.855 164 Q CB -0.546 28.190 28.738 -0.004 0.000 0.918 164 Q HN 0.625 nan 8.270 nan 0.000 0.444 165 L N 0.579 121.812 121.223 0.017 0.000 2.046 165 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 165 L C 2.046 178.942 176.870 0.043 0.000 1.077 165 L CA 1.458 56.324 54.840 0.043 0.000 0.747 165 L CB -0.404 41.686 42.059 0.051 0.000 0.896 165 L HN 0.161 nan 8.230 nan 0.000 0.432 166 T N -0.021 114.547 114.554 0.023 0.000 2.652 166 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 166 T C 1.834 176.550 174.700 0.025 0.000 1.039 166 T CA 1.960 64.072 62.100 0.019 0.000 1.153 166 T CB -0.177 68.694 68.868 0.006 0.000 0.863 166 T HN 0.352 nan 8.240 nan 0.000 0.428 167 K N 0.874 121.285 120.400 0.018 0.000 2.097 167 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 167 K C 2.768 179.386 176.600 0.030 0.000 1.049 167 K CA 1.337 57.633 56.287 0.016 0.000 0.933 167 K CB -0.293 32.211 32.500 0.006 0.000 0.717 167 K HN 0.236 nan 8.250 nan 0.000 0.442 168 S N 0.690 116.416 115.700 0.043 0.000 2.356 168 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 168 S C 2.053 176.718 174.600 0.109 0.000 1.032 168 S CA 1.263 59.499 58.200 0.061 0.000 1.005 168 S CB -0.216 63.026 63.200 0.071 0.000 0.867 168 S HN 0.084 nan 8.310 nan 0.000 0.449 169 V N 2.233 122.233 119.914 0.143 0.000 2.343 169 V HA -0.118 4.002 4.120 -0.000 0.000 0.247 169 V C 2.956 179.191 176.094 0.235 0.000 1.051 169 V CA 1.796 64.245 62.300 0.248 0.000 1.036 169 V CB -1.419 30.466 31.823 0.104 0.000 0.654 169 V HN 0.642 nan 8.190 nan 0.000 0.451 170 A N -0.359 122.525 122.820 0.107 0.000 1.902 170 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 170 A C 2.385 180.000 177.584 0.051 0.000 1.181 170 A CA 2.117 54.195 52.037 0.068 0.000 0.623 170 A CB -0.665 18.345 19.000 0.017 0.000 0.818 170 A HN 0.339 nan 8.150 nan 0.000 0.443 171 V N 0.535 120.468 119.914 0.030 0.000 2.358 171 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 171 V C 1.943 178.012 176.094 -0.041 0.000 1.047 171 V CA 2.250 64.546 62.300 -0.007 0.000 1.035 171 V CB -0.684 31.132 31.823 -0.013 0.000 0.658 171 V HN 0.498 nan 8.190 nan 0.000 0.452 172 D N -1.433 118.926 120.400 -0.068 0.000 2.277 172 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 172 D C 1.462 177.488 176.300 -0.456 0.000 0.962 172 D CA 1.168 54.992 54.000 -0.294 0.000 0.865 172 D CB 0.049 40.578 40.800 -0.451 0.000 0.939 172 D HN 0.613 nan 8.370 nan 0.000 0.510 173 Y N -0.411 119.882 120.300 -0.011 0.000 2.500 173 Y HA 0.421 4.971 4.550 -0.000 0.000 0.246 173 Y C 1.977 177.869 175.900 -0.014 0.000 1.146 173 Y CA -0.266 57.826 58.100 -0.013 0.000 1.230 173 Y CB 0.162 38.614 38.460 -0.015 0.000 1.214 173 Y HN -0.134 nan 8.280 nan 0.000 0.526 174 A N 0.492 123.369 122.820 0.096 0.000 1.940 174 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 174 A C 2.441 180.050 177.584 0.041 0.000 1.176 174 A CA 1.909 53.977 52.037 0.051 0.000 0.631 174 A CB -1.183 17.823 19.000 0.010 0.000 0.814 174 A HN 0.469 nan 8.150 nan 0.000 0.446 175 G N -1.440 107.375 108.800 0.026 0.000 2.598 175 G HA2 0.075 4.035 3.960 -0.000 0.000 0.215 175 G HA3 0.075 4.035 3.960 -0.000 0.000 0.215 175 G C 1.207 176.125 174.900 0.030 0.000 1.131 175 G CA 1.009 46.121 45.100 0.020 0.000 0.785 175 G HN 0.477 nan 8.290 nan 0.000 0.539 176 S N -0.346 115.387 115.700 0.054 0.000 2.572 176 S HA 0.400 4.870 4.470 -0.000 0.000 0.228 176 S C 1.589 176.227 174.600 0.063 0.000 0.963 176 S CA 0.445 58.685 58.200 0.066 0.000 0.939 176 S CB 0.386 63.653 63.200 0.112 0.000 0.804 176 S HN 1.023 nan 8.310 nan 0.000 0.480 177 G N 1.596 110.428 108.800 0.054 0.000 2.141 177 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.242 177 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.242 177 G C -0.087 174.832 174.900 0.032 0.000 0.982 177 G CA -0.402 44.720 45.100 0.038 0.000 0.662 177 G HN 0.417 nan 8.290 nan 0.000 0.527 178 I N 0.429 121.029 120.570 0.050 0.000 2.437 178 I HA 0.554 4.724 4.170 -0.000 0.000 0.298 178 I C 0.657 176.788 176.117 0.022 0.000 0.984 178 I CA -0.841 60.474 61.300 0.025 0.000 1.214 178 I CB 1.595 39.611 38.000 0.027 0.000 1.365 178 I HN 0.161 nan 8.210 nan 0.000 0.469 179 R N 4.271 124.767 120.500 -0.007 0.000 2.562 179 R HA 0.590 4.930 4.340 -0.000 0.000 0.298 179 R C -1.657 174.630 176.300 -0.022 0.000 0.961 179 R CA -0.311 55.779 56.100 -0.015 0.000 0.881 179 R CB 1.830 32.111 30.300 -0.031 0.000 1.159 179 R HN 0.747 nan 8.270 nan 0.000 0.450 180 C N 5.242 124.533 119.300 -0.015 0.000 2.516 180 C HA 0.618 5.078 4.460 -0.000 0.000 0.338 180 C C -1.474 173.510 174.990 -0.010 0.000 1.132 180 C CA -0.554 58.456 59.018 -0.014 0.000 1.310 180 C CB 0.638 28.376 27.740 -0.003 0.000 1.898 180 C HN 0.900 nan 8.230 nan 0.000 0.452 181 N N 2.540 121.234 118.700 -0.010 0.000 2.571 181 N HA 0.809 5.549 4.740 -0.000 0.000 0.273 181 N C -1.135 174.380 175.510 0.008 0.000 1.340 181 N CA -0.371 52.678 53.050 -0.001 0.000 0.789 181 N CB 2.266 40.751 38.487 -0.003 0.000 1.514 181 N HN 0.871 nan 8.380 nan 0.000 0.499 182 A N 0.524 123.352 122.820 0.015 0.000 2.365 182 A HA 0.649 4.969 4.320 -0.000 0.000 0.318 182 A C -0.594 177.007 177.584 0.028 0.000 1.091 182 A CA -0.557 51.489 52.037 0.015 0.000 0.763 182 A CB 1.007 20.009 19.000 0.003 0.000 1.248 182 A HN 0.312 nan 8.150 nan 0.000 0.442 183 V N 0.646 120.578 119.914 0.030 0.000 2.481 183 V HA 0.305 4.425 4.120 -0.000 0.000 0.286 183 V C -0.278 175.831 176.094 0.024 0.000 1.042 183 V CA -0.359 61.964 62.300 0.038 0.000 0.928 183 V CB 1.222 33.071 31.823 0.042 0.000 0.986 183 V HN 0.934 nan 8.190 nan 0.000 0.462 184 C N 6.530 125.845 119.300 0.025 0.000 2.621 184 C HA 0.403 4.863 4.460 -0.000 0.000 0.272 184 C C -2.369 172.638 174.990 0.028 0.000 1.119 184 C CA -1.401 57.626 59.018 0.015 0.000 1.593 184 C CB -0.082 27.662 27.740 0.007 0.000 1.749 184 C HN 0.652 nan 8.230 nan 0.000 0.420 185 P HA 0.254 nan 4.420 nan 0.000 0.272 185 P C 0.590 177.919 177.300 0.048 0.000 1.223 185 P CA 0.632 63.755 63.100 0.039 0.000 0.784 185 P CB 0.835 32.559 31.700 0.041 0.000 0.923 186 G N 1.198 110.013 108.800 0.025 0.000 3.286 186 G HA2 0.317 4.277 3.960 -0.000 0.000 0.173 186 G HA3 0.317 4.277 3.960 -0.000 0.000 0.173 186 G C -0.429 174.457 174.900 -0.022 0.000 1.704 186 G CA -0.075 45.013 45.100 -0.020 0.000 1.041 186 G HN 0.432 nan 8.290 nan 0.000 0.561 187 M N 1.305 120.828 119.600 -0.127 0.000 2.105 187 M HA 0.450 4.930 4.480 -0.000 0.000 0.350 187 M C -1.082 175.173 176.300 -0.075 0.000 1.308 187 M CA -0.617 54.602 55.300 -0.135 0.000 1.108 187 M CB 0.284 32.770 32.600 -0.191 0.000 1.622 187 M HN 0.092 nan 8.290 nan 0.000 0.468 188 I N 3.147 123.677 120.570 -0.066 0.000 2.646 188 I HA 0.350 4.520 4.170 -0.000 0.000 0.299 188 I C -0.364 175.708 176.117 -0.076 0.000 1.036 188 I CA -0.742 60.526 61.300 -0.053 0.000 1.074 188 I CB 1.770 39.751 38.000 -0.033 0.000 1.258 188 I HN 0.564 nan 8.210 nan 0.000 0.430 189 E N 3.932 124.093 120.200 -0.065 0.000 2.003 189 E HA 0.383 4.733 4.350 -0.000 0.000 0.279 189 E C -0.612 175.935 176.600 -0.088 0.000 1.132 189 E CA -0.044 56.310 56.400 -0.077 0.000 0.888 189 E CB 0.328 29.996 29.700 -0.054 0.000 1.056 189 E HN 0.737 nan 8.360 nan 0.000 0.399 190 T N 1.173 115.649 114.554 -0.130 0.000 2.843 190 T HA 0.415 4.765 4.350 -0.000 0.000 0.302 190 T C -2.172 172.400 174.700 -0.213 0.000 1.232 190 T CA -1.956 60.060 62.100 -0.139 0.000 1.009 190 T CB 1.514 70.309 68.868 -0.121 0.000 1.254 190 T HN -0.007 nan 8.240 nan 0.000 0.504 191 P HA -0.123 nan 4.420 nan 0.000 0.216 191 P C 1.764 178.768 177.300 -0.494 0.000 1.150 191 P CA 1.135 64.082 63.100 -0.256 0.000 0.843 191 P CB -0.029 31.576 31.700 -0.159 0.000 0.787 192 M N -0.784 118.552 119.600 -0.439 0.000 2.202 192 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 192 M C 1.395 177.157 176.300 -0.897 0.000 1.063 192 M CA 2.520 57.476 55.300 -0.574 0.000 1.097 192 M CB -0.385 32.047 32.600 -0.280 0.000 1.382 192 M HN 0.043 nan 8.290 nan 0.000 0.413 193 T N -3.657 110.484 114.554 -0.688 0.000 2.959 193 T HA 0.052 4.402 4.350 -0.000 0.000 0.254 193 T C 1.013 175.378 174.700 -0.558 0.000 1.003 193 T CA -0.279 61.451 62.100 -0.617 0.000 0.950 193 T CB -0.171 68.510 68.868 -0.312 0.000 1.090 193 T HN 0.493 nan 8.240 nan 0.000 0.503 194 Q N 0.907 120.417 119.800 -0.484 0.000 3.034 194 Q HA 0.138 4.478 4.340 -0.000 0.000 0.249 194 Q C -0.057 175.902 176.000 -0.068 0.000 1.282 194 Q CA 0.143 55.810 55.803 -0.227 0.000 0.918 194 Q CB -0.483 28.156 28.738 -0.165 0.000 1.772 194 Q HN 0.888 nan 8.270 nan 0.000 0.498 195 W N -0.355 120.917 121.300 -0.045 0.000 1.359 195 W HA 0.196 4.856 4.660 -0.000 0.000 0.166 195 W C 0.918 177.410 176.519 -0.046 0.000 0.740 195 W CA -0.249 57.072 57.345 -0.039 0.000 0.749 195 W CB -0.412 29.027 29.460 -0.036 0.000 0.762 195 W HN 0.215 nan 8.180 nan 0.000 0.511 196 R N 1.295 122.100 120.500 0.508 0.000 2.087 196 R HA 0.190 4.530 4.340 -0.000 0.000 0.216 196 R C 1.631 177.992 176.300 0.103 0.000 1.114 196 R CA 1.256 57.503 56.100 0.245 0.000 1.002 196 R CB -0.393 30.026 30.300 0.199 0.000 0.903 196 R HN 0.225 nan 8.270 nan 0.000 0.445 197 L N 1.339 122.601 121.223 0.065 0.000 2.275 197 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 197 L C 1.516 178.402 176.870 0.027 0.000 1.119 197 L CA 0.902 55.752 54.840 0.017 0.000 0.790 197 L CB -0.423 41.625 42.059 -0.019 0.000 0.919 197 L HN 0.180 nan 8.230 nan 0.000 0.443 198 D N 0.083 120.515 120.400 0.054 0.000 2.144 198 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 198 D C 0.850 177.171 176.300 0.035 0.000 0.984 198 D CA 0.986 55.015 54.000 0.047 0.000 0.834 198 D CB -0.126 40.721 40.800 0.077 0.000 0.955 198 D HN 0.412 nan 8.370 nan 0.000 0.465 199 Q N 0.887 120.709 119.800 0.038 0.000 2.307 199 Q HA 0.136 4.476 4.340 -0.000 0.000 0.261 199 Q C -1.833 174.175 176.000 0.014 0.000 1.051 199 Q CA -1.387 54.428 55.803 0.021 0.000 0.911 199 Q CB 1.181 29.928 28.738 0.015 0.000 1.227 199 Q HN 0.022 nan 8.270 nan 0.000 0.418 200 P HA -0.299 nan 4.420 nan 0.000 0.219 200 P C 0.734 178.038 177.300 0.006 0.000 1.161 200 P CA 1.558 64.663 63.100 0.007 0.000 0.909 200 P CB 0.270 31.973 31.700 0.006 0.000 0.793 201 E N -1.159 119.043 120.200 0.005 0.000 2.110 201 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 201 E C 2.045 178.648 176.600 0.004 0.000 0.988 201 E CA 0.883 57.285 56.400 0.004 0.000 0.804 201 E CB -0.480 29.221 29.700 0.001 0.000 0.745 201 E HN 0.258 nan 8.360 nan 0.000 0.458 202 L N 0.166 121.391 121.223 0.004 0.000 2.049 202 L HA -0.108 4.231 4.340 -0.000 0.000 0.203 202 L C 2.753 179.624 176.870 0.002 0.000 1.074 202 L CA 0.842 55.684 54.840 0.003 0.000 0.749 202 L CB -0.322 41.741 42.059 0.006 0.000 0.907 202 L HN 0.032 nan 8.230 nan 0.000 0.439 203 R N 0.358 120.860 120.500 0.004 0.000 2.103 203 R HA -0.243 4.097 4.340 -0.000 0.000 0.242 203 R C 1.834 178.137 176.300 0.004 0.000 1.142 203 R CA 2.295 58.395 56.100 0.000 0.000 0.960 203 R CB -0.234 30.067 30.300 0.003 0.000 0.858 203 R HN 0.288 nan 8.270 nan 0.000 0.439 204 D N -0.354 120.051 120.400 0.007 0.000 2.144 204 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 204 D C 1.969 178.278 176.300 0.014 0.000 0.984 204 D CA 0.941 54.947 54.000 0.010 0.000 0.834 204 D CB 0.050 40.855 40.800 0.008 0.000 0.955 204 D HN 0.195 nan 8.370 nan 0.000 0.465 205 Q N 0.255 120.063 119.800 0.012 0.000 2.119 205 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 205 Q C 2.116 178.132 176.000 0.027 0.000 0.972 205 Q CA 0.850 56.663 55.803 0.016 0.000 0.847 205 Q CB -0.131 28.614 28.738 0.011 0.000 0.903 205 Q HN 0.228 nan 8.270 nan 0.000 0.433 206 V N 1.315 121.241 119.914 0.020 0.000 2.295 206 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 206 V C 2.593 178.724 176.094 0.062 0.000 1.049 206 V CA 1.406 63.725 62.300 0.031 0.000 1.024 206 V CB -0.585 31.229 31.823 -0.016 0.000 0.648 206 V HN 0.291 nan 8.190 nan 0.000 0.447 207 L N 0.207 121.454 121.223 0.039 0.000 2.131 207 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 207 L C 2.605 179.506 176.870 0.051 0.000 1.092 207 L CA 1.406 56.273 54.840 0.044 0.000 0.759 207 L CB -0.689 41.386 42.059 0.026 0.000 0.903 207 L HN 0.368 nan 8.230 nan 0.000 0.435 208 A N -0.091 122.754 122.820 0.042 0.000 2.121 208 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 208 A C 2.171 179.777 177.584 0.038 0.000 1.154 208 A CA 1.093 53.150 52.037 0.033 0.000 0.679 208 A CB -0.338 18.676 19.000 0.023 0.000 0.795 208 A HN 0.393 nan 8.150 nan 0.000 0.458 209 R N -0.996 119.547 120.500 0.071 0.000 2.334 209 R HA 0.343 4.683 4.340 -0.000 0.000 0.216 209 R C -0.635 175.730 176.300 0.109 0.000 0.905 209 R CA 0.067 56.201 56.100 0.058 0.000 1.064 209 R CB 0.242 30.600 30.300 0.098 0.000 1.046 209 R HN 0.407 nan 8.270 nan 0.000 0.508 210 I N 1.803 122.460 120.570 0.146 0.000 2.354 210 I HA 0.210 4.380 4.170 -0.000 0.000 0.286 210 I C -1.830 174.338 176.117 0.085 0.000 1.007 210 I CA -2.522 58.880 61.300 0.170 0.000 1.167 210 I CB 2.171 40.267 38.000 0.161 0.000 1.320 210 I HN -0.285 nan 8.210 nan 0.000 0.458 211 P HA -0.215 nan 4.420 nan 0.000 0.216 211 P C 1.333 178.655 177.300 0.036 0.000 1.150 211 P CA 1.153 64.275 63.100 0.037 0.000 0.837 211 P CB 0.188 31.905 31.700 0.028 0.000 0.786 212 Q N -0.264 119.563 119.800 0.046 0.000 2.488 212 Q HA -0.079 4.261 4.340 -0.000 0.000 0.211 212 Q C -0.074 175.944 176.000 0.030 0.000 0.967 212 Q CA 0.485 56.308 55.803 0.034 0.000 0.926 212 Q CB -0.352 28.406 28.738 0.034 0.000 0.992 212 Q HN -0.149 nan 8.270 nan 0.000 0.506 213 K N 1.463 121.885 120.400 0.037 0.000 3.077 213 K HA -0.205 4.115 4.320 -0.000 0.000 0.264 213 K C -1.001 175.613 176.600 0.024 0.000 1.008 213 K CA 1.600 57.905 56.287 0.030 0.000 0.740 213 K CB -2.088 30.425 32.500 0.021 0.000 1.273 213 K HN 0.796 nan 8.250 nan 0.000 0.477 214 E N -1.113 119.103 120.200 0.026 0.000 2.407 214 E HA 0.452 4.802 4.350 -0.000 0.000 0.279 214 E C -0.684 175.924 176.600 0.012 0.000 1.012 214 E CA -1.131 55.278 56.400 0.015 0.000 0.800 214 E CB 1.347 31.053 29.700 0.011 0.000 1.276 214 E HN -0.101 nan 8.360 nan 0.000 0.452 215 I N 1.692 122.262 120.570 -0.000 0.000 2.396 215 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 215 I C 1.058 177.167 176.117 -0.013 0.000 0.999 215 I CA -0.023 61.269 61.300 -0.013 0.000 1.310 215 I CB 0.861 38.847 38.000 -0.024 0.000 1.404 215 I HN 0.781 nan 8.210 nan 0.000 0.496 216 G N 4.057 112.847 108.800 -0.017 0.000 2.599 216 G HA2 0.504 4.464 3.960 -0.000 0.000 0.264 216 G HA3 0.504 4.464 3.960 -0.000 0.000 0.264 216 G C -0.054 174.834 174.900 -0.020 0.000 1.200 216 G CA -0.138 44.953 45.100 -0.014 0.000 0.896 216 G HN 0.716 nan 8.290 nan 0.000 0.536 217 T N -3.449 111.095 114.554 -0.016 0.000 2.926 217 T HA 0.595 4.945 4.350 -0.000 0.000 0.289 217 T C 1.310 175.999 174.700 -0.017 0.000 1.054 217 T CA 0.203 62.291 62.100 -0.019 0.000 1.015 217 T CB 1.712 70.572 68.868 -0.014 0.000 1.167 217 T HN 0.878 nan 8.240 nan 0.000 0.526 218 A N 0.532 123.340 122.820 -0.020 0.000 2.015 218 A HA 0.314 4.634 4.320 -0.000 0.000 0.219 218 A C 2.501 180.078 177.584 -0.012 0.000 1.163 218 A CA 1.586 53.613 52.037 -0.017 0.000 0.646 218 A CB -1.428 17.559 19.000 -0.022 0.000 0.806 218 A HN 1.258 nan 8.150 nan 0.000 0.448 219 A N -0.382 122.432 122.820 -0.011 0.000 1.933 219 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 219 A C 2.095 179.670 177.584 -0.015 0.000 1.175 219 A CA 1.663 53.694 52.037 -0.011 0.000 0.628 219 A CB -0.506 18.490 19.000 -0.006 0.000 0.814 219 A HN 0.652 nan 8.150 nan 0.000 0.444 220 Q N -0.617 119.176 119.800 -0.013 0.000 2.172 220 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 220 Q C 2.042 178.036 176.000 -0.009 0.000 0.964 220 Q CA 1.305 57.100 55.803 -0.013 0.000 0.855 220 Q CB -0.256 28.476 28.738 -0.011 0.000 0.918 220 Q HN 0.482 nan 8.270 nan 0.000 0.444 221 V N 1.010 120.921 119.914 -0.006 0.000 2.358 221 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 221 V C 2.256 178.347 176.094 -0.005 0.000 1.047 221 V CA 1.798 64.100 62.300 0.002 0.000 1.035 221 V CB -0.879 30.948 31.823 0.006 0.000 0.658 221 V HN 0.394 nan 8.190 nan 0.000 0.452 222 A N -0.216 122.592 122.820 -0.020 0.000 1.933 222 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 222 A C 1.983 179.529 177.584 -0.063 0.000 1.175 222 A CA 1.926 53.933 52.037 -0.050 0.000 0.628 222 A CB -0.568 18.396 19.000 -0.059 0.000 0.814 222 A HN 0.534 nan 8.150 nan 0.000 0.444 223 D N 0.191 120.569 120.400 -0.037 0.000 2.117 223 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 223 D C 2.233 178.542 176.300 0.014 0.000 0.987 223 D CA 1.629 55.614 54.000 -0.025 0.000 0.829 223 D CB -0.423 40.362 40.800 -0.024 0.000 0.961 223 D HN 0.431 nan 8.370 nan 0.000 0.460 224 A N 0.524 123.358 122.820 0.024 0.000 1.930 224 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 224 A C 2.528 180.180 177.584 0.113 0.000 1.175 224 A CA 0.988 53.073 52.037 0.081 0.000 0.627 224 A CB -0.620 18.414 19.000 0.056 0.000 0.815 224 A HN 0.140 nan 8.150 nan 0.000 0.443 225 V N 0.027 119.966 119.914 0.041 0.000 2.343 225 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 225 V C 2.664 178.748 176.094 -0.017 0.000 1.051 225 V CA 1.938 64.251 62.300 0.023 0.000 1.036 225 V CB -0.669 31.154 31.823 0.000 0.000 0.654 225 V HN 0.490 nan 8.190 nan 0.000 0.451 226 M N -0.892 118.659 119.600 -0.082 0.000 2.117 226 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 226 M C 2.194 178.494 176.300 0.002 0.000 1.065 226 M CA 1.760 56.977 55.300 -0.138 0.000 1.114 226 M CB -1.328 31.163 32.600 -0.180 0.000 1.361 226 M HN 0.472 nan 8.290 nan 0.000 0.408 227 F N 1.408 121.321 119.950 -0.063 0.000 2.102 227 F HA -0.173 4.354 4.527 0.000 0.000 0.298 227 F C 2.010 177.804 175.800 -0.009 0.000 1.105 227 F CA 1.574 59.556 58.000 -0.030 0.000 1.239 227 F CB -0.527 38.460 39.000 -0.021 0.000 0.991 227 F HN 0.014 nan 8.300 nan 0.000 0.474 228 L N -0.108 121.035 121.223 -0.133 0.000 2.201 228 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 228 L C 2.552 179.326 176.870 -0.160 0.000 1.105 228 L CA 0.952 55.654 54.840 -0.230 0.000 0.775 228 L CB -0.933 41.117 42.059 -0.015 0.000 0.913 228 L HN 0.305 nan 8.230 nan 0.000 0.440 229 A N -0.464 122.315 122.820 -0.068 0.000 2.132 229 A HA 0.279 4.599 4.320 -0.000 0.000 0.213 229 A C 1.288 178.862 177.584 -0.016 0.000 1.154 229 A CA 0.771 52.815 52.037 0.012 0.000 0.753 229 A CB -0.341 18.765 19.000 0.177 0.000 0.826 229 A HN 0.359 nan 8.150 nan 0.000 0.469 230 G N -0.699 108.050 108.800 -0.084 0.000 2.795 230 G HA2 0.415 4.375 3.960 -0.000 0.000 0.267 230 G HA3 0.415 4.375 3.960 -0.000 0.000 0.267 230 G C 0.430 175.271 174.900 -0.100 0.000 1.362 230 G CA 0.270 45.331 45.100 -0.066 0.000 1.048 230 G HN 0.339 nan 8.290 nan 0.000 0.547 231 E N -0.642 119.525 120.200 -0.054 0.000 2.401 231 E HA -0.080 4.270 4.350 -0.000 0.000 0.199 231 E C 0.382 176.956 176.600 -0.044 0.000 1.023 231 E CA 1.225 57.601 56.400 -0.040 0.000 0.859 231 E CB 0.097 29.789 29.700 -0.014 0.000 0.780 231 E HN 0.289 nan 8.360 nan 0.000 0.523 232 D N 0.516 120.876 120.400 -0.068 0.000 2.339 232 D HA 0.121 4.761 4.640 -0.000 0.000 0.217 232 D C 0.439 176.646 176.300 -0.154 0.000 1.050 232 D CA 0.556 54.548 54.000 -0.012 0.000 0.856 232 D CB 0.964 41.862 40.800 0.164 0.000 0.922 232 D HN 0.322 nan 8.370 nan 0.000 0.518 233 A N 0.523 123.140 122.820 -0.337 0.000 2.610 233 A HA 0.149 4.469 4.320 -0.000 0.000 0.290 233 A C 1.605 179.090 177.584 -0.165 0.000 1.001 233 A CA -0.244 51.539 52.037 -0.423 0.000 1.004 233 A CB -0.342 18.110 19.000 -0.914 0.000 1.220 233 A HN 0.064 nan 8.150 nan 0.000 0.507 234 T N -3.735 110.785 114.554 -0.057 0.000 3.007 234 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 234 T C 1.110 175.881 174.700 0.119 0.000 1.107 234 T CA 1.546 63.653 62.100 0.013 0.000 1.118 234 T CB -0.393 68.487 68.868 0.021 0.000 0.889 234 T HN 0.394 nan 8.240 nan 0.000 0.506 235 Y N 1.204 121.480 120.300 -0.039 0.000 2.584 235 Y HA 0.526 5.076 4.550 -0.000 0.000 0.254 235 Y C -0.010 175.884 175.900 -0.010 0.000 1.177 235 Y CA -1.690 56.401 58.100 -0.015 0.000 1.216 235 Y CB 0.513 38.974 38.460 0.002 0.000 1.172 235 Y HN 0.006 nan 8.280 nan 0.000 0.529 236 V N 2.642 122.550 119.914 -0.011 0.000 2.385 236 V HA 0.318 4.438 4.120 -0.000 0.000 0.269 236 V C -0.377 175.664 176.094 -0.087 0.000 1.043 236 V CA -0.366 61.901 62.300 -0.056 0.000 0.906 236 V CB 0.822 32.619 31.823 -0.044 0.000 0.995 236 V HN 0.266 nan 8.190 nan 0.000 0.467 237 N N 2.897 121.533 118.700 -0.108 0.000 2.406 237 N HA 0.460 5.200 4.740 -0.000 0.000 0.283 237 N C 0.392 175.862 175.510 -0.068 0.000 1.074 237 N CA 0.472 53.472 53.050 -0.083 0.000 0.916 237 N CB 2.176 40.602 38.487 -0.101 0.000 1.639 237 N HN 0.806 nan 8.380 nan 0.000 0.485 238 G N 0.717 109.496 108.800 -0.034 0.000 2.148 238 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.254 238 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.254 238 G C 0.117 175.008 174.900 -0.016 0.000 0.981 238 G CA 0.519 45.607 45.100 -0.021 0.000 0.670 238 G HN 0.892 nan 8.290 nan 0.000 0.528 239 A N -0.498 122.315 122.820 -0.012 0.000 2.282 239 A HA 0.980 5.300 4.320 -0.000 0.000 0.319 239 A C 0.422 178.016 177.584 0.017 0.000 1.121 239 A CA 0.466 52.506 52.037 0.005 0.000 0.836 239 A CB 1.443 20.453 19.000 0.016 0.000 1.146 239 A HN 2.021 nan 8.150 nan 0.000 0.494 240 A N 1.365 124.197 122.820 0.021 0.000 2.273 240 A HA 0.577 4.897 4.320 -0.000 0.000 0.315 240 A C -0.573 177.034 177.584 0.038 0.000 1.256 240 A CA -0.344 51.707 52.037 0.023 0.000 0.851 240 A CB 0.257 19.265 19.000 0.012 0.000 1.172 240 A HN 1.155 nan 8.150 nan 0.000 0.508 241 L N 4.878 126.132 121.223 0.052 0.000 2.268 241 L HA 0.462 4.802 4.340 -0.000 0.000 0.289 241 L C -0.875 176.022 176.870 0.045 0.000 1.064 241 L CA -0.545 54.333 54.840 0.063 0.000 0.824 241 L CB 0.677 42.798 42.059 0.104 0.000 1.202 241 L HN 0.436 nan 8.230 nan 0.000 0.433 242 V N 6.720 126.656 119.914 0.038 0.000 2.488 242 V HA 0.203 4.323 4.120 -0.000 0.000 0.277 242 V C 0.402 176.517 176.094 0.035 0.000 1.046 242 V CA 0.015 62.338 62.300 0.038 0.000 0.986 242 V CB 1.253 33.104 31.823 0.046 0.000 0.989 242 V HN 0.809 nan 8.190 nan 0.000 0.475 243 M N 5.932 125.554 119.600 0.035 0.000 1.960 243 M HA 0.361 4.841 4.480 -0.000 0.000 0.271 243 M C -0.837 175.485 176.300 0.036 0.000 0.862 243 M CA -0.352 54.965 55.300 0.027 0.000 0.854 243 M CB 0.728 33.339 32.600 0.018 0.000 1.575 243 M HN 0.871 nan 8.290 nan 0.000 0.375 244 D N 1.137 121.569 120.400 0.054 0.000 2.602 244 D HA 0.193 4.833 4.640 -0.000 0.000 0.265 244 D C 0.824 177.184 176.300 0.100 0.000 1.454 244 D CA 0.383 54.427 54.000 0.074 0.000 0.795 244 D CB -0.010 40.862 40.800 0.121 0.000 1.140 244 D HN 0.753 nan 8.370 nan 0.000 0.486 245 G N 0.687 109.529 108.800 0.070 0.000 2.225 245 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.267 245 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.267 245 G C 1.078 176.033 174.900 0.091 0.000 1.024 245 G CA 0.922 46.063 45.100 0.069 0.000 0.784 245 G HN 1.493 nan 8.290 nan 0.000 0.507 246 A N -3.066 119.813 122.820 0.099 0.000 3.080 246 A HA -0.271 4.049 4.320 -0.000 0.000 0.254 246 A C 1.278 178.938 177.584 0.126 0.000 1.277 246 A CA 1.868 53.960 52.037 0.091 0.000 1.065 246 A CB -2.156 16.875 19.000 0.052 0.000 1.160 246 A HN 2.000 nan 8.150 nan 0.000 0.886 247 Y N 1.662 121.989 120.300 0.044 0.000 2.114 247 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 247 Y C 2.656 178.593 175.900 0.062 0.000 1.165 247 Y CA 3.506 61.642 58.100 0.061 0.000 1.148 247 Y CB -0.223 38.291 38.460 0.090 0.000 0.972 247 Y HN 0.853 nan 8.280 nan 0.000 0.504 248 T N -2.317 112.373 114.554 0.227 0.000 3.129 248 T HA 0.255 4.605 4.350 -0.000 0.000 0.251 248 T C 1.587 176.307 174.700 0.034 0.000 1.117 248 T CA 0.370 62.536 62.100 0.111 0.000 1.034 248 T CB -0.245 68.720 68.868 0.162 0.000 0.968 248 T HN 0.360 nan 8.240 nan 0.000 0.526 249 A N 0.484 123.321 122.820 0.029 0.000 2.208 249 A HA 0.561 4.881 4.320 -0.000 0.000 0.209 249 A C 0.931 178.508 177.584 -0.011 0.000 1.161 249 A CA -0.163 51.883 52.037 0.013 0.000 0.782 249 A CB -0.259 18.754 19.000 0.022 0.000 0.816 249 A HN 0.708 nan 8.150 nan 0.000 0.477 250 I N 0.000 120.545 120.570 -0.042 0.000 2.984 250 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 250 I CA 0.000 61.268 61.300 -0.054 0.000 1.566 250 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494