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 1i01_1_G DATA FIRST_RESID 1 DATA SEQUENCE MNFEGKIALV TGASRGIGRA IAETLAARGA KVIGTATSEN GAQAISDYLG DATA SEQUENCE ANGKGLMLNV TDPASIESVL EKIRAEFGEV DILVNNAXXX XDNLLMRMKD DATA SEQUENCE EEWNDIIETN LSSVFRLSKA VMRAMMKKRH GRIITIGXXX XXXXXXXXXX DATA SEQUENCE YAAAKAGLIG FSKSLAREVA SRGITVNVVA PGFIETDMTR ALSDDQRAGI DATA SEQUENCE LAQVPAGRLG GAQEIANAVA FLASDEAAYI TGETLHVNGG M 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 -0.036 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 N N -0.222 118.336 118.700 -0.237 0.000 2.519 2 N HA 0.432 5.172 4.740 -0.000 0.000 0.291 2 N C -1.161 174.159 175.510 -0.317 0.000 1.107 2 N CA -0.345 52.622 53.050 -0.138 0.000 0.904 2 N CB 0.934 39.365 38.487 -0.093 0.000 1.500 2 N HN 0.183 nan 8.380 nan 0.000 0.510 3 F N 0.517 120.471 119.950 0.007 0.000 2.661 3 F HA 0.322 4.849 4.527 -0.000 0.000 0.306 3 F C 0.606 176.402 175.800 -0.005 0.000 1.094 3 F CA -0.387 57.614 58.000 0.001 0.000 1.254 3 F CB 0.269 39.271 39.000 0.004 0.000 1.040 3 F HN 0.309 nan 8.300 nan 0.000 0.562 4 E N 0.625 120.899 120.200 0.122 0.000 2.608 4 E HA 0.190 4.540 4.350 -0.000 0.000 0.259 4 E C 1.324 177.955 176.600 0.052 0.000 0.951 4 E CA 1.052 57.498 56.400 0.077 0.000 0.945 4 E CB 0.188 29.915 29.700 0.045 0.000 0.916 4 E HN 0.503 nan 8.360 nan 0.000 0.477 5 G N 2.789 111.621 108.800 0.054 0.000 2.217 5 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.246 5 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.246 5 G C 0.110 175.037 174.900 0.045 0.000 0.990 5 G CA -0.105 45.018 45.100 0.038 0.000 0.627 5 G HN 0.356 nan 8.290 nan 0.000 0.522 6 K N 0.348 120.792 120.400 0.073 0.000 2.110 6 K HA 0.707 5.027 4.320 -0.000 0.000 0.263 6 K C 0.049 176.681 176.600 0.054 0.000 0.975 6 K CA -0.593 55.745 56.287 0.086 0.000 0.895 6 K CB 1.772 34.376 32.500 0.173 0.000 1.060 6 K HN 0.300 nan 8.250 nan 0.000 0.448 7 I N 1.662 122.251 120.570 0.031 0.000 2.378 7 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 7 I C -0.282 175.809 176.117 -0.044 0.000 0.992 7 I CA -0.796 60.486 61.300 -0.031 0.000 1.154 7 I CB 1.855 39.848 38.000 -0.012 0.000 1.315 7 I HN 0.508 nan 8.210 nan 0.000 0.448 8 A N 6.806 129.565 122.820 -0.101 0.000 2.331 8 A HA 0.745 5.065 4.320 -0.000 0.000 0.320 8 A C -1.194 176.321 177.584 -0.115 0.000 1.138 8 A CA -0.501 51.476 52.037 -0.099 0.000 0.790 8 A CB 1.417 20.335 19.000 -0.136 0.000 1.206 8 A HN 0.594 nan 8.150 nan 0.000 0.470 9 L N 3.742 124.917 121.223 -0.080 0.000 2.280 9 L HA 0.651 4.991 4.340 -0.000 0.000 0.287 9 L C -1.090 175.745 176.870 -0.058 0.000 1.023 9 L CA -0.184 54.612 54.840 -0.072 0.000 0.819 9 L CB 1.381 43.411 42.059 -0.048 0.000 1.212 9 L HN 0.359 nan 8.230 nan 0.000 0.420 10 V N 4.135 124.014 119.914 -0.059 0.000 2.350 10 V HA 0.437 4.557 4.120 -0.000 0.000 0.285 10 V C 0.440 176.519 176.094 -0.025 0.000 1.014 10 V CA -0.384 61.892 62.300 -0.040 0.000 0.831 10 V CB 1.383 33.183 31.823 -0.038 0.000 1.000 10 V HN 0.870 nan 8.190 nan 0.000 0.433 11 T N 0.965 115.509 114.554 -0.018 0.000 2.910 11 T HA 0.530 4.880 4.350 -0.000 0.000 0.293 11 T C 1.000 175.699 174.700 -0.001 0.000 1.015 11 T CA 0.387 62.481 62.100 -0.011 0.000 1.094 11 T CB 1.345 70.207 68.868 -0.010 0.000 0.968 11 T HN 1.926 nan 8.240 nan 0.000 0.521 12 G N 1.216 110.019 108.800 0.005 0.000 2.314 12 G HA2 0.003 3.963 3.960 -0.000 0.000 0.292 12 G HA3 0.003 3.963 3.960 -0.000 0.000 0.292 12 G C 0.579 175.494 174.900 0.025 0.000 1.059 12 G CA -0.061 45.047 45.100 0.013 0.000 0.982 12 G HN 1.585 nan 8.290 nan 0.000 0.505 13 A N -0.413 122.432 122.820 0.042 0.000 2.370 13 A HA 0.627 4.947 4.320 -0.000 0.000 0.238 13 A C 2.166 179.842 177.584 0.153 0.000 1.289 13 A CA 1.451 53.542 52.037 0.090 0.000 0.885 13 A CB -0.117 18.946 19.000 0.105 0.000 0.961 13 A HN 0.728 nan 8.150 nan 0.000 0.499 14 S N 0.501 116.262 115.700 0.101 0.000 2.356 14 S HA -0.074 4.396 4.470 -0.000 0.000 0.223 14 S C 1.259 175.914 174.600 0.093 0.000 1.032 14 S CA 1.528 59.799 58.200 0.118 0.000 1.005 14 S CB -0.120 63.118 63.200 0.064 0.000 0.867 14 S HN 0.913 nan 8.310 nan 0.000 0.449 15 R N -1.838 118.681 120.500 0.032 0.000 2.829 15 R HA 0.534 4.874 4.340 -0.000 0.000 0.267 15 R C 0.762 177.043 176.300 -0.031 0.000 1.051 15 R CA -0.330 55.758 56.100 -0.020 0.000 0.927 15 R CB -0.231 30.061 30.300 -0.013 0.000 1.292 15 R HN 0.244 nan 8.270 nan 0.000 0.445 16 G N 0.981 109.754 108.800 -0.045 0.000 2.651 16 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.315 16 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.315 16 G C 0.913 175.788 174.900 -0.041 0.000 1.258 16 G CA 0.748 45.825 45.100 -0.038 0.000 1.002 16 G HN 0.609 nan 8.290 nan 0.000 0.551 17 I N 1.726 122.278 120.570 -0.030 0.000 2.179 17 I HA -0.082 4.088 4.170 -0.000 0.000 0.242 17 I C 3.175 179.277 176.117 -0.026 0.000 1.088 17 I CA 1.908 63.192 61.300 -0.028 0.000 1.357 17 I CB -0.891 37.094 38.000 -0.025 0.000 1.051 17 I HN 0.633 nan 8.210 nan 0.000 0.409 18 G N 0.673 109.463 108.800 -0.016 0.000 2.446 18 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 18 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 18 G C 1.789 176.692 174.900 0.006 0.000 1.168 18 G CA 0.953 46.051 45.100 -0.002 0.000 0.771 18 G HN 0.311 nan 8.290 nan 0.000 0.551 19 R N 0.525 121.016 120.500 -0.015 0.000 2.092 19 R HA 0.136 4.476 4.340 -0.000 0.000 0.231 19 R C 2.828 179.060 176.300 -0.114 0.000 1.119 19 R CA 1.334 57.392 56.100 -0.069 0.000 0.970 19 R CB -0.358 29.809 30.300 -0.220 0.000 0.864 19 R HN 0.279 nan 8.270 nan 0.000 0.440 20 A N 1.166 123.932 122.820 -0.091 0.000 1.902 20 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 20 A C 2.117 179.670 177.584 -0.052 0.000 1.181 20 A CA 1.314 53.305 52.037 -0.076 0.000 0.623 20 A CB -0.449 18.518 19.000 -0.055 0.000 0.818 20 A HN 0.356 nan 8.150 nan 0.000 0.443 21 I N -0.343 120.203 120.570 -0.040 0.000 2.179 21 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 21 I C 3.000 179.085 176.117 -0.053 0.000 1.088 21 I CA 1.075 62.348 61.300 -0.045 0.000 1.357 21 I CB -0.406 37.570 38.000 -0.040 0.000 1.051 21 I HN 0.361 nan 8.210 nan 0.000 0.409 22 A N 0.559 123.372 122.820 -0.013 0.000 1.902 22 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 22 A C 2.201 179.804 177.584 0.032 0.000 1.181 22 A CA 1.744 53.794 52.037 0.023 0.000 0.623 22 A CB -0.602 18.483 19.000 0.141 0.000 0.818 22 A HN 0.461 nan 8.150 nan 0.000 0.443 23 E N -0.987 119.232 120.200 0.031 0.000 2.150 23 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 23 E C 2.011 178.603 176.600 -0.014 0.000 0.985 23 E CA 1.422 57.833 56.400 0.018 0.000 0.814 23 E CB -0.260 29.407 29.700 -0.055 0.000 0.752 23 E HN 0.595 nan 8.360 nan 0.000 0.466 24 T N 1.574 116.105 114.554 -0.038 0.000 2.737 24 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 24 T C 1.974 176.624 174.700 -0.083 0.000 1.038 24 T CA 0.693 62.771 62.100 -0.038 0.000 1.144 24 T CB -0.135 68.714 68.868 -0.031 0.000 0.866 24 T HN 0.078 nan 8.240 nan 0.000 0.434 25 L N 0.776 121.890 121.223 -0.183 0.000 2.083 25 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 25 L C 3.021 179.774 176.870 -0.194 0.000 1.083 25 L CA 1.172 55.787 54.840 -0.375 0.000 0.752 25 L CB -0.661 41.134 42.059 -0.440 0.000 0.899 25 L HN 0.247 nan 8.230 nan 0.000 0.433 26 A N 0.065 122.829 122.820 -0.093 0.000 1.898 26 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 26 A C 2.500 180.091 177.584 0.011 0.000 1.181 26 A CA 1.487 53.505 52.037 -0.031 0.000 0.620 26 A CB -0.615 18.384 19.000 -0.001 0.000 0.819 26 A HN 0.377 nan 8.150 nan 0.000 0.442 27 A N -0.453 122.377 122.820 0.017 0.000 2.070 27 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 27 A C 1.959 179.586 177.584 0.071 0.000 1.159 27 A CA 1.127 53.188 52.037 0.040 0.000 0.656 27 A CB -0.309 18.711 19.000 0.033 0.000 0.800 27 A HN 0.510 nan 8.150 nan 0.000 0.453 28 R N -1.440 119.123 120.500 0.104 0.000 2.515 28 R HA 0.293 4.633 4.340 -0.000 0.000 0.294 28 R C 1.031 177.479 176.300 0.247 0.000 1.021 28 R CA 0.458 56.687 56.100 0.215 0.000 1.081 28 R CB 0.063 30.605 30.300 0.403 0.000 1.263 28 R HN 0.596 nan 8.270 nan 0.000 0.557 29 G N 0.270 109.156 108.800 0.143 0.000 2.175 29 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 29 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 29 G C 0.241 175.213 174.900 0.120 0.000 0.982 29 G CA -0.029 45.147 45.100 0.126 0.000 0.641 29 G HN 0.495 nan 8.290 nan 0.000 0.527 30 A N 0.026 122.904 122.820 0.096 0.000 2.322 30 A HA 0.692 5.012 4.320 -0.000 0.000 0.269 30 A C 0.439 178.002 177.584 -0.034 0.000 1.094 30 A CA -0.156 51.903 52.037 0.036 0.000 0.807 30 A CB 0.631 19.587 19.000 -0.073 0.000 1.047 30 A HN 0.115 nan 8.150 nan 0.000 0.487 31 K N 1.101 121.462 120.400 -0.065 0.000 2.227 31 K HA 0.475 4.795 4.320 -0.000 0.000 0.280 31 K C -0.991 175.453 176.600 -0.259 0.000 1.041 31 K CA -0.129 56.061 56.287 -0.160 0.000 0.905 31 K CB 1.199 33.598 32.500 -0.169 0.000 1.068 31 K HN 0.392 nan 8.250 nan 0.000 0.470 32 V N 5.134 124.883 119.914 -0.274 0.000 2.459 32 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 32 V C -0.168 175.740 176.094 -0.310 0.000 1.029 32 V CA -0.977 61.172 62.300 -0.251 0.000 0.874 32 V CB 1.655 33.389 31.823 -0.149 0.000 0.985 32 V HN 0.491 nan 8.190 nan 0.000 0.438 33 I N 3.963 124.374 120.570 -0.266 0.000 2.390 33 I HA 0.607 4.777 4.170 -0.000 0.000 0.283 33 I C 0.743 176.783 176.117 -0.128 0.000 1.016 33 I CA 0.295 61.465 61.300 -0.216 0.000 1.151 33 I CB 1.540 39.424 38.000 -0.194 0.000 1.293 33 I HN 0.698 nan 8.210 nan 0.000 0.458 34 G N 3.438 112.168 108.800 -0.116 0.000 2.389 34 G HA2 0.671 4.631 3.960 -0.000 0.000 0.317 34 G HA3 0.671 4.631 3.960 -0.000 0.000 0.317 34 G C -0.339 174.528 174.900 -0.055 0.000 1.137 34 G CA -0.344 44.714 45.100 -0.069 0.000 0.870 34 G HN 0.490 nan 8.290 nan 0.000 0.496 35 T N -1.856 112.681 114.554 -0.028 0.000 2.930 35 T HA 0.831 5.181 4.350 -0.000 0.000 0.290 35 T C -0.269 174.428 174.700 -0.005 0.000 1.052 35 T CA -0.330 61.758 62.100 -0.020 0.000 1.017 35 T CB 2.121 70.979 68.868 -0.017 0.000 1.137 35 T HN 1.508 nan 8.240 nan 0.000 0.511 36 A N 0.791 123.608 122.820 -0.004 0.000 2.539 36 A HA 0.692 5.012 4.320 -0.000 0.000 0.296 36 A C 0.798 178.383 177.584 0.002 0.000 1.073 36 A CA -0.374 51.665 52.037 0.004 0.000 0.700 36 A CB 1.089 20.094 19.000 0.007 0.000 1.296 36 A HN 1.283 nan 8.150 nan 0.000 0.405 37 T N -1.149 113.408 114.554 0.005 0.000 3.361 37 T HA 0.360 4.710 4.350 -0.000 0.000 0.251 37 T C 0.497 175.199 174.700 0.003 0.000 1.131 37 T CA 0.715 62.817 62.100 0.003 0.000 1.001 37 T CB -1.190 67.681 68.868 0.005 0.000 1.003 37 T HN 1.837 nan 8.240 nan 0.000 0.558 38 S N -1.139 114.563 115.700 0.003 0.000 2.565 38 S HA 0.393 4.863 4.470 -0.000 0.000 0.269 38 S C 0.355 174.956 174.600 0.001 0.000 1.153 38 S CA -0.954 57.247 58.200 0.003 0.000 0.835 38 S CB 1.633 64.835 63.200 0.005 0.000 1.122 38 S HN -0.021 nan 8.310 nan 0.000 0.462 39 E N 1.798 121.998 120.200 0.000 0.000 2.077 39 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 39 E C 1.581 178.180 176.600 -0.002 0.000 0.989 39 E CA 1.688 58.087 56.400 -0.002 0.000 0.800 39 E CB -0.559 29.140 29.700 -0.001 0.000 0.746 39 E HN 0.782 nan 8.360 nan 0.000 0.452 40 N N 0.766 119.467 118.700 0.002 0.000 2.166 40 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 40 N C 1.908 177.421 175.510 0.006 0.000 1.019 40 N CA 1.669 54.722 53.050 0.004 0.000 0.856 40 N CB -0.357 38.134 38.487 0.007 0.000 0.993 40 N HN 0.156 nan 8.380 nan 0.000 0.426 41 G N -0.867 107.938 108.800 0.007 0.000 2.448 41 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.218 41 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.218 41 G C 1.484 176.385 174.900 0.001 0.000 1.135 41 G CA 0.660 45.767 45.100 0.012 0.000 0.784 41 G HN 0.471 nan 8.290 nan 0.000 0.543 42 A N 0.213 123.027 122.820 -0.011 0.000 1.929 42 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 42 A C 2.264 179.820 177.584 -0.046 0.000 1.176 42 A CA 2.039 54.058 52.037 -0.030 0.000 0.628 42 A CB -0.339 18.648 19.000 -0.021 0.000 0.816 42 A HN 0.367 nan 8.150 nan 0.000 0.444 43 Q N 0.248 120.031 119.800 -0.027 0.000 2.050 43 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 43 Q C 2.067 178.044 176.000 -0.039 0.000 0.980 43 Q CA 2.345 58.131 55.803 -0.029 0.000 0.840 43 Q CB -0.729 28.002 28.738 -0.012 0.000 0.898 43 Q HN 0.532 nan 8.270 nan 0.000 0.424 44 A N 0.188 122.999 122.820 -0.015 0.000 1.948 44 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 44 A C 2.178 179.738 177.584 -0.039 0.000 1.177 44 A CA 1.683 53.730 52.037 0.016 0.000 0.636 44 A CB -0.827 18.208 19.000 0.058 0.000 0.815 44 A HN 0.501 nan 8.150 nan 0.000 0.449 45 I N -0.499 119.985 120.570 -0.143 0.000 2.252 45 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 45 I C 2.654 178.405 176.117 -0.609 0.000 1.102 45 I CA 1.392 62.389 61.300 -0.504 0.000 1.385 45 I CB -0.292 37.530 38.000 -0.295 0.000 1.064 45 I HN 0.229 nan 8.210 nan 0.000 0.414 46 S N 0.492 116.023 115.700 -0.282 0.000 2.383 46 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 46 S C 1.571 176.073 174.600 -0.164 0.000 1.030 46 S CA 1.424 59.508 58.200 -0.193 0.000 1.002 46 S CB -0.356 62.791 63.200 -0.089 0.000 0.829 46 S HN 0.432 nan 8.310 nan 0.000 0.467 47 D N 0.769 121.098 120.400 -0.119 0.000 2.123 47 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 47 D C 1.775 178.082 176.300 0.013 0.000 0.992 47 D CA 1.333 55.314 54.000 -0.033 0.000 0.833 47 D CB -0.350 40.459 40.800 0.014 0.000 0.954 47 D HN 0.729 nan 8.370 nan 0.000 0.455 48 Y N -0.342 119.958 120.300 -0.001 0.000 2.517 48 Y HA 0.270 4.820 4.550 0.000 0.000 0.281 48 Y C 1.883 177.779 175.900 -0.006 0.000 1.125 48 Y CA 0.192 58.290 58.100 -0.004 0.000 1.283 48 Y CB -0.710 37.745 38.460 -0.007 0.000 1.042 48 Y HN -0.105 nan 8.280 nan 0.000 0.547 49 L N 0.201 121.309 121.223 -0.190 0.000 2.209 49 L HA 0.211 4.551 4.340 -0.000 0.000 0.207 49 L C 2.105 178.965 176.870 -0.016 0.000 1.094 49 L CA 0.757 55.546 54.840 -0.085 0.000 0.790 49 L CB -0.855 41.058 42.059 -0.244 0.000 0.932 49 L HN 0.580 nan 8.230 nan 0.000 0.447 50 G N 0.485 109.266 108.800 -0.030 0.000 2.622 50 G HA2 -0.467 3.493 3.960 -0.000 0.000 0.307 50 G HA3 -0.467 3.493 3.960 -0.000 0.000 0.307 50 G C 0.940 175.850 174.900 0.017 0.000 1.226 50 G CA 0.586 45.688 45.100 0.004 0.000 0.997 50 G HN 0.414 nan 8.290 nan 0.000 0.551 51 A N -0.163 122.676 122.820 0.031 0.000 2.168 51 A HA 0.121 4.441 4.320 -0.000 0.000 0.215 51 A C 1.909 179.527 177.584 0.057 0.000 1.152 51 A CA 1.903 53.968 52.037 0.047 0.000 0.716 51 A CB -0.310 18.715 19.000 0.041 0.000 0.794 51 A HN 0.575 nan 8.150 nan 0.000 0.465 52 N N -0.197 118.522 118.700 0.032 0.000 2.398 52 N HA 0.200 4.940 4.740 -0.000 0.000 0.188 52 N C 0.742 176.228 175.510 -0.040 0.000 1.122 52 N CA 1.015 54.073 53.050 0.013 0.000 0.866 52 N CB 0.679 39.173 38.487 0.012 0.000 0.970 52 N HN 0.552 nan 8.380 nan 0.000 0.462 53 G N -0.406 108.373 108.800 -0.035 0.000 2.392 53 G HA2 0.315 4.275 3.960 -0.000 0.000 0.260 53 G HA3 0.315 4.275 3.960 -0.000 0.000 0.260 53 G C -1.720 173.154 174.900 -0.044 0.000 1.226 53 G CA -0.548 44.469 45.100 -0.138 0.000 0.913 53 G HN 0.065 nan 8.290 nan 0.000 0.483 54 K N -1.157 119.177 120.400 -0.111 0.000 2.597 54 K HA 0.578 4.898 4.320 -0.000 0.000 0.282 54 K C -0.882 175.658 176.600 -0.100 0.000 0.975 54 K CA -0.280 55.986 56.287 -0.036 0.000 0.867 54 K CB 1.777 34.363 32.500 0.143 0.000 1.465 54 K HN 1.159 nan 8.250 nan 0.000 0.417 55 G N 2.675 111.420 108.800 -0.092 0.000 2.379 55 G HA2 0.663 4.623 3.960 -0.000 0.000 0.327 55 G HA3 0.663 4.623 3.960 -0.000 0.000 0.327 55 G C -1.220 173.656 174.900 -0.041 0.000 1.145 55 G CA -0.595 44.447 45.100 -0.097 0.000 0.905 55 G HN 0.371 nan 8.290 nan 0.000 0.466 56 L N 1.732 122.936 121.223 -0.032 0.000 2.388 56 L HA 0.493 4.833 4.340 -0.000 0.000 0.264 56 L C 0.016 176.879 176.870 -0.012 0.000 0.998 56 L CA -0.925 53.908 54.840 -0.011 0.000 0.817 56 L CB 2.746 44.807 42.059 0.003 0.000 1.338 56 L HN 0.443 nan 8.230 nan 0.000 0.414 57 M N 3.681 123.277 119.600 -0.006 0.000 2.162 57 M HA 0.352 4.832 4.480 -0.000 0.000 0.356 57 M C -1.561 174.735 176.300 -0.005 0.000 1.303 57 M CA -0.360 54.937 55.300 -0.005 0.000 1.116 57 M CB 0.836 33.434 32.600 -0.003 0.000 1.632 57 M HN 0.407 nan 8.290 nan 0.000 0.469 58 L N 6.778 127.997 121.223 -0.006 0.000 2.439 58 L HA 0.448 4.788 4.340 -0.000 0.000 0.270 58 L C -1.187 175.679 176.870 -0.007 0.000 0.972 58 L CA -0.211 54.625 54.840 -0.008 0.000 0.836 58 L CB 1.687 43.740 42.059 -0.011 0.000 1.255 58 L HN 0.700 nan 8.230 nan 0.000 0.404 59 N N 3.946 122.641 118.700 -0.008 0.000 2.801 59 N HA 0.091 4.831 4.740 -0.000 0.000 0.235 59 N C 1.039 176.542 175.510 -0.012 0.000 1.069 59 N CA 0.040 53.085 53.050 -0.008 0.000 0.946 59 N CB 1.102 39.585 38.487 -0.007 0.000 1.212 59 N HN 0.636 nan 8.380 nan 0.000 0.509 60 V N 1.370 121.275 119.914 -0.014 0.000 3.140 60 V HA -0.094 4.026 4.120 -0.000 0.000 0.269 60 V C 1.363 177.445 176.094 -0.021 0.000 1.149 60 V CA 1.560 63.848 62.300 -0.019 0.000 1.162 60 V CB -1.028 30.784 31.823 -0.020 0.000 0.756 60 V HN 0.439 nan 8.190 nan 0.000 0.523 61 T N -0.410 114.133 114.554 -0.018 0.000 3.057 61 T HA 0.069 4.419 4.350 -0.000 0.000 0.254 61 T C 0.694 175.387 174.700 -0.012 0.000 1.094 61 T CA 0.756 62.845 62.100 -0.017 0.000 1.088 61 T CB -0.183 68.674 68.868 -0.018 0.000 0.934 61 T HN 0.720 nan 8.240 nan 0.000 0.497 62 D N 1.075 121.468 120.400 -0.012 0.000 2.392 62 D HA 0.207 4.846 4.640 -0.000 0.000 0.228 62 D C -2.130 174.162 176.300 -0.013 0.000 1.074 62 D CA -2.244 51.751 54.000 -0.009 0.000 0.838 62 D CB 2.228 43.023 40.800 -0.007 0.000 1.067 62 D HN -0.057 nan 8.370 nan 0.000 0.511 63 P HA -0.145 nan 4.420 nan 0.000 0.218 63 P C 0.876 178.165 177.300 -0.017 0.000 1.146 63 P CA 1.103 64.191 63.100 -0.019 0.000 0.820 63 P CB 0.361 32.052 31.700 -0.014 0.000 0.778 64 A N -1.148 121.665 122.820 -0.011 0.000 1.898 64 A HA -0.108 4.212 4.320 -0.000 0.000 0.214 64 A C 2.476 180.055 177.584 -0.009 0.000 1.183 64 A CA 1.756 53.788 52.037 -0.009 0.000 0.622 64 A CB -1.454 17.543 19.000 -0.006 0.000 0.824 64 A HN 0.180 nan 8.150 nan 0.000 0.444 65 S N -0.223 115.472 115.700 -0.009 0.000 2.368 65 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 65 S C 1.916 176.510 174.600 -0.010 0.000 1.030 65 S CA 1.437 59.632 58.200 -0.008 0.000 0.999 65 S CB -0.549 62.646 63.200 -0.008 0.000 0.844 65 S HN 0.475 nan 8.310 nan 0.000 0.459 66 I N 1.386 121.947 120.570 -0.016 0.000 2.127 66 I HA -0.150 4.020 4.170 -0.000 0.000 0.241 66 I C 2.672 178.779 176.117 -0.017 0.000 1.075 66 I CA 1.382 62.670 61.300 -0.020 0.000 1.334 66 I CB -0.408 37.573 38.000 -0.032 0.000 1.040 66 I HN 0.283 nan 8.210 nan 0.000 0.405 67 E N 0.260 120.450 120.200 -0.017 0.000 2.153 67 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 67 E C 2.241 178.838 176.600 -0.006 0.000 0.988 67 E CA 1.335 57.728 56.400 -0.012 0.000 0.811 67 E CB -0.412 29.280 29.700 -0.013 0.000 0.746 67 E HN 0.367 nan 8.360 nan 0.000 0.466 68 S N 0.321 116.018 115.700 -0.005 0.000 2.356 68 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 68 S C 2.167 176.769 174.600 0.004 0.000 1.032 68 S CA 1.353 59.553 58.200 -0.001 0.000 1.005 68 S CB -0.162 63.036 63.200 -0.002 0.000 0.867 68 S HN 0.074 nan 8.310 nan 0.000 0.449 69 V N 2.162 122.077 119.914 0.003 0.000 2.295 69 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 69 V C 2.457 178.561 176.094 0.017 0.000 1.049 69 V CA 1.857 64.162 62.300 0.009 0.000 1.024 69 V CB -0.714 31.110 31.823 0.001 0.000 0.648 69 V HN 0.490 nan 8.190 nan 0.000 0.447 70 L N -0.131 121.098 121.223 0.009 0.000 2.131 70 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 70 L C 2.620 179.503 176.870 0.022 0.000 1.092 70 L CA 1.531 56.380 54.840 0.014 0.000 0.759 70 L CB -0.483 41.577 42.059 0.002 0.000 0.903 70 L HN 0.385 nan 8.230 nan 0.000 0.435 71 E N 0.828 121.037 120.200 0.015 0.000 2.072 71 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 71 E C 2.072 178.684 176.600 0.021 0.000 0.982 71 E CA 1.410 57.818 56.400 0.014 0.000 0.803 71 E CB 0.067 29.770 29.700 0.005 0.000 0.755 71 E HN 0.247 nan 8.360 nan 0.000 0.453 72 K N -0.031 120.384 120.400 0.026 0.000 2.057 72 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 72 K C 2.242 178.885 176.600 0.072 0.000 1.049 72 K CA 1.535 57.843 56.287 0.034 0.000 0.931 72 K CB -0.238 32.284 32.500 0.037 0.000 0.714 72 K HN 0.223 nan 8.250 nan 0.000 0.440 73 I N 0.632 121.267 120.570 0.108 0.000 2.226 73 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 73 I C 2.333 178.554 176.117 0.174 0.000 1.100 73 I CA 1.249 62.673 61.300 0.206 0.000 1.374 73 I CB -0.237 37.845 38.000 0.137 0.000 1.057 73 I HN 0.118 nan 8.210 nan 0.000 0.413 74 R N 0.711 121.263 120.500 0.087 0.000 2.120 74 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 74 R C 2.461 178.774 176.300 0.023 0.000 1.123 74 R CA 1.383 57.517 56.100 0.058 0.000 0.975 74 R CB -0.382 29.937 30.300 0.032 0.000 0.866 74 R HN 0.379 nan 8.270 nan 0.000 0.446 75 A N 0.603 123.424 122.820 0.001 0.000 1.873 75 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 75 A C 1.943 179.458 177.584 -0.116 0.000 1.186 75 A CA 1.376 53.386 52.037 -0.044 0.000 0.616 75 A CB -0.240 18.736 19.000 -0.040 0.000 0.823 75 A HN 0.326 nan 8.150 nan 0.000 0.442 76 E N -2.544 117.544 120.200 -0.186 0.000 2.276 76 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 76 E C 0.931 177.059 176.600 -0.787 0.000 0.983 76 E CA 0.579 56.662 56.400 -0.529 0.000 0.861 76 E CB 0.137 29.389 29.700 -0.748 0.000 0.817 76 E HN 0.663 nan 8.360 nan 0.000 0.485 77 F N -1.402 118.544 119.950 -0.007 0.000 2.577 77 F HA 0.409 4.936 4.527 0.000 0.000 0.282 77 F C 1.047 176.846 175.800 -0.002 0.000 0.957 77 F CA 0.216 58.213 58.000 -0.004 0.000 1.168 77 F CB 1.057 40.054 39.000 -0.005 0.000 0.958 77 F HN 0.089 nan 8.300 nan 0.000 0.702 78 G N 0.092 109.007 108.800 0.191 0.000 2.260 78 G HA2 0.082 4.042 3.960 -0.000 0.000 0.250 78 G HA3 0.082 4.042 3.960 -0.000 0.000 0.250 78 G C -1.566 173.389 174.900 0.092 0.000 1.340 78 G CA -1.044 44.120 45.100 0.107 0.000 1.056 78 G HN -0.148 nan 8.290 nan 0.000 0.471 79 E N -0.163 120.075 120.200 0.064 0.000 2.343 79 E HA 0.487 4.837 4.350 -0.000 0.000 0.269 79 E C 0.334 176.961 176.600 0.046 0.000 1.047 79 E CA -0.481 55.948 56.400 0.048 0.000 0.874 79 E CB 1.713 31.436 29.700 0.038 0.000 1.033 79 E HN 0.471 nan 8.360 nan 0.000 0.409 80 V N 3.683 123.617 119.914 0.032 0.000 2.508 80 V HA -0.012 4.108 4.120 -0.000 0.000 0.281 80 V C 0.944 177.058 176.094 0.033 0.000 1.041 80 V CA 0.214 62.527 62.300 0.020 0.000 1.016 80 V CB 0.719 32.545 31.823 0.005 0.000 0.984 80 V HN 0.566 nan 8.190 nan 0.000 0.478 81 D N 3.688 124.116 120.400 0.046 0.000 2.324 81 D HA 0.235 4.875 4.640 -0.000 0.000 0.212 81 D C 0.371 176.717 176.300 0.077 0.000 0.984 81 D CA 0.886 54.938 54.000 0.086 0.000 0.885 81 D CB 0.977 41.850 40.800 0.120 0.000 0.996 81 D HN 0.412 nan 8.370 nan 0.000 0.505 82 I N 1.695 122.291 120.570 0.043 0.000 2.447 82 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 82 I C -1.166 174.944 176.117 -0.012 0.000 1.023 82 I CA -0.932 60.382 61.300 0.022 0.000 1.083 82 I CB 2.615 40.627 38.000 0.019 0.000 1.245 82 I HN -0.209 nan 8.210 nan 0.000 0.434 83 L N 8.571 129.787 121.223 -0.012 0.000 2.305 83 L HA 0.639 4.979 4.340 -0.000 0.000 0.284 83 L C -1.056 175.804 176.870 -0.018 0.000 1.013 83 L CA -0.384 54.446 54.840 -0.017 0.000 0.819 83 L CB 1.667 43.721 42.059 -0.008 0.000 1.227 83 L HN 0.321 nan 8.230 nan 0.000 0.417 84 V N 5.375 125.274 119.914 -0.025 0.000 2.376 84 V HA 0.472 4.592 4.120 -0.000 0.000 0.287 84 V C -0.411 175.674 176.094 -0.015 0.000 1.015 84 V CA -0.749 61.538 62.300 -0.022 0.000 0.834 84 V CB 1.361 33.162 31.823 -0.036 0.000 1.001 84 V HN 0.734 nan 8.190 nan 0.000 0.428 85 N N 3.974 122.671 118.700 -0.004 0.000 2.420 85 N HA 0.208 4.948 4.740 -0.000 0.000 0.249 85 N C -0.541 174.968 175.510 -0.002 0.000 1.033 85 N CA -0.148 52.902 53.050 0.000 0.000 0.944 85 N CB 1.235 39.730 38.487 0.013 0.000 1.113 85 N HN 0.639 nan 8.380 nan 0.000 0.502 86 N N 1.550 120.247 118.700 -0.004 0.000 2.469 86 N HA 0.369 5.109 4.740 -0.000 0.000 0.253 86 N C 0.035 175.545 175.510 -0.000 0.000 0.970 86 N CA -0.381 52.666 53.050 -0.005 0.000 0.940 86 N CB 0.904 39.387 38.487 -0.007 0.000 1.128 86 N HN 0.597 nan 8.380 nan 0.000 0.503 93 N N 2.639 121.412 118.700 0.121 0.000 2.571 93 N HA 0.571 5.311 4.740 -0.000 0.000 0.273 93 N C -1.558 174.007 175.510 0.092 0.000 1.340 93 N CA -0.552 52.554 53.050 0.093 0.000 0.789 93 N CB 1.838 40.381 38.487 0.092 0.000 1.514 93 N HN 0.293 nan 8.380 nan 0.000 0.499 94 L N 1.869 123.136 121.223 0.073 0.000 2.334 94 L HA 0.398 4.738 4.340 -0.000 0.000 0.277 94 L C 1.653 178.569 176.870 0.076 0.000 1.075 94 L CA -0.039 54.842 54.840 0.068 0.000 0.804 94 L CB 0.860 42.948 42.059 0.049 0.000 1.174 94 L HN 0.646 nan 8.230 nan 0.000 0.438 95 L N 2.704 123.977 121.223 0.083 0.000 1.971 95 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 95 L C 1.860 178.762 176.870 0.054 0.000 1.072 95 L CA 1.468 56.364 54.840 0.093 0.000 0.758 95 L CB -0.312 41.804 42.059 0.095 0.000 0.889 95 L HN 0.682 nan 8.230 nan 0.000 0.433 96 M N -0.596 119.021 119.600 0.029 0.000 2.700 96 M HA -0.097 4.383 4.480 -0.000 0.000 0.249 96 M C 1.400 177.705 176.300 0.008 0.000 1.082 96 M CA 1.302 56.605 55.300 0.004 0.000 1.077 96 M CB -0.841 31.759 32.600 -0.000 0.000 1.477 96 M HN 0.241 nan 8.290 nan 0.000 0.529 97 R N -1.029 119.486 120.500 0.026 0.000 2.468 97 R HA 0.358 4.698 4.340 -0.000 0.000 0.280 97 R C 0.077 176.398 176.300 0.036 0.000 0.963 97 R CA -0.143 55.973 56.100 0.027 0.000 1.083 97 R CB 0.471 30.789 30.300 0.031 0.000 1.200 97 R HN 0.293 nan 8.270 nan 0.000 0.541 98 M N 1.285 120.914 119.600 0.048 0.000 2.249 98 M HA 0.194 4.675 4.480 -0.000 0.000 0.351 98 M C -0.201 176.128 176.300 0.048 0.000 1.180 98 M CA -0.077 55.264 55.300 0.070 0.000 1.127 98 M CB 1.225 33.903 32.600 0.131 0.000 1.546 98 M HN -0.220 nan 8.290 nan 0.000 0.461 99 K N 1.174 121.606 120.400 0.053 0.000 2.098 99 K HA 0.202 4.522 4.320 -0.000 0.000 0.244 99 K C -0.035 176.603 176.600 0.065 0.000 1.014 99 K CA -0.418 55.891 56.287 0.037 0.000 0.917 99 K CB 0.468 32.987 32.500 0.032 0.000 1.072 99 K HN 0.479 nan 8.250 nan 0.000 0.477 100 D N 0.406 120.833 120.400 0.044 0.000 2.310 100 D HA -0.138 4.502 4.640 -0.000 0.000 0.212 100 D C 1.357 177.731 176.300 0.123 0.000 0.965 100 D CA 0.891 54.938 54.000 0.079 0.000 0.879 100 D CB 0.223 41.038 40.800 0.024 0.000 0.921 100 D HN 0.671 nan 8.370 nan 0.000 0.510 101 E N 0.906 121.152 120.200 0.075 0.000 2.047 101 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 101 E C 1.917 178.550 176.600 0.055 0.000 0.987 101 E CA 0.904 57.338 56.400 0.055 0.000 0.799 101 E CB 0.086 29.806 29.700 0.034 0.000 0.752 101 E HN 0.240 nan 8.360 nan 0.000 0.449 102 E N 0.024 120.262 120.200 0.063 0.000 2.106 102 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 102 E C 1.791 178.411 176.600 0.034 0.000 0.984 102 E CA 0.932 57.353 56.400 0.036 0.000 0.806 102 E CB -0.302 29.425 29.700 0.046 0.000 0.750 102 E HN 0.529 nan 8.360 nan 0.000 0.458 103 W N 1.775 123.033 121.300 -0.070 0.000 2.381 103 W HA -0.148 4.512 4.660 -0.000 0.000 0.301 103 W C 1.405 177.871 176.519 -0.088 0.000 1.205 103 W CA 1.154 58.449 57.345 -0.083 0.000 1.285 103 W CB -0.428 28.997 29.460 -0.057 0.000 1.133 103 W HN 0.079 nan 8.180 nan 0.000 0.521 104 N N 0.986 119.764 118.700 0.129 0.000 2.120 104 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 104 N C 1.247 176.693 175.510 -0.106 0.000 1.024 104 N CA 1.793 54.854 53.050 0.019 0.000 0.852 104 N CB -0.951 37.589 38.487 0.088 0.000 1.003 104 N HN 0.193 nan 8.380 nan 0.000 0.424 105 D N 0.719 121.064 120.400 -0.092 0.000 2.144 105 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 105 D C 1.879 178.063 176.300 -0.194 0.000 0.984 105 D CA 0.506 54.439 54.000 -0.112 0.000 0.834 105 D CB 0.113 40.868 40.800 -0.075 0.000 0.955 105 D HN 0.156 nan 8.370 nan 0.000 0.465 106 I N 1.015 121.399 120.570 -0.310 0.000 2.353 106 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 106 I C 2.518 178.389 176.117 -0.411 0.000 1.119 106 I CA 0.614 61.645 61.300 -0.449 0.000 1.417 106 I CB -0.767 36.823 38.000 -0.683 0.000 1.078 106 I HN 0.031 nan 8.210 nan 0.000 0.421 107 I N 0.474 120.768 120.570 -0.459 0.000 2.439 107 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 107 I C 2.461 178.440 176.117 -0.230 0.000 1.139 107 I CA 0.975 62.040 61.300 -0.391 0.000 1.438 107 I CB -0.087 37.642 38.000 -0.451 0.000 1.085 107 I HN 0.172 nan 8.210 nan 0.000 0.427 108 E N 0.664 120.754 120.200 -0.182 0.000 2.072 108 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 108 E C 1.987 178.529 176.600 -0.098 0.000 0.982 108 E CA 1.538 57.871 56.400 -0.111 0.000 0.803 108 E CB 0.028 29.680 29.700 -0.080 0.000 0.755 108 E HN 0.237 nan 8.360 nan 0.000 0.453 109 T N -0.238 114.248 114.554 -0.113 0.000 3.009 109 T HA 0.098 4.448 4.350 -0.000 0.000 0.258 109 T C 1.188 175.845 174.700 -0.072 0.000 1.063 109 T CA 0.930 62.983 62.100 -0.079 0.000 1.139 109 T CB -0.127 68.701 68.868 -0.065 0.000 0.890 109 T HN 0.231 nan 8.240 nan 0.000 0.471 110 N N -0.145 118.491 118.700 -0.107 0.000 2.322 110 N HA 0.218 4.958 4.740 -0.000 0.000 0.181 110 N C 1.142 176.601 175.510 -0.085 0.000 1.088 110 N CA 0.117 53.125 53.050 -0.071 0.000 0.885 110 N CB 0.455 38.909 38.487 -0.055 0.000 1.013 110 N HN 0.106 nan 8.380 nan 0.000 0.472 111 L N -0.198 120.949 121.223 -0.127 0.000 2.777 111 L HA 0.307 4.647 4.340 -0.000 0.000 0.172 111 L C 1.845 178.615 176.870 -0.168 0.000 1.179 111 L CA 1.174 55.926 54.840 -0.147 0.000 0.859 111 L CB -0.512 41.443 42.059 -0.174 0.000 1.269 111 L HN -0.219 nan 8.230 nan 0.000 0.511 112 S N 0.121 115.736 115.700 -0.143 0.000 2.400 112 S HA -0.188 4.282 4.470 -0.000 0.000 0.232 112 S C 2.021 176.616 174.600 -0.008 0.000 1.025 112 S CA 1.541 59.694 58.200 -0.077 0.000 0.993 112 S CB -0.594 62.572 63.200 -0.057 0.000 0.808 112 S HN 0.737 nan 8.310 nan 0.000 0.478 113 S N 1.386 117.060 115.700 -0.044 0.000 2.382 113 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 113 S C 1.845 176.419 174.600 -0.043 0.000 1.027 113 S CA 1.120 59.298 58.200 -0.035 0.000 0.991 113 S CB -0.720 62.458 63.200 -0.037 0.000 0.823 113 S HN 0.296 nan 8.310 nan 0.000 0.469 114 V N 1.241 121.123 119.914 -0.053 0.000 2.515 114 V HA -0.065 4.055 4.120 -0.000 0.000 0.250 114 V C 2.123 178.193 176.094 -0.041 0.000 1.058 114 V CA 1.900 64.185 62.300 -0.025 0.000 1.064 114 V CB -1.083 30.743 31.823 0.005 0.000 0.675 114 V HN 0.599 nan 8.190 nan 0.000 0.461 115 F N 1.530 121.264 119.950 -0.359 0.000 2.113 115 F HA -0.130 4.397 4.527 0.000 0.000 0.297 115 F C 2.521 178.256 175.800 -0.108 0.000 1.103 115 F CA 1.654 59.406 58.000 -0.414 0.000 1.248 115 F CB -0.346 38.305 39.000 -0.582 0.000 0.999 115 F HN -0.040 nan 8.300 nan 0.000 0.475 116 R N 0.217 120.519 120.500 -0.329 0.000 2.075 116 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 116 R C 2.395 178.551 176.300 -0.240 0.000 1.126 116 R CA 1.638 57.523 56.100 -0.358 0.000 0.963 116 R CB -0.700 29.521 30.300 -0.132 0.000 0.858 116 R HN 0.380 nan 8.270 nan 0.000 0.435 117 L N 0.232 121.374 121.223 -0.135 0.000 2.056 117 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 117 L C 2.321 179.149 176.870 -0.069 0.000 1.078 117 L CA 1.168 55.960 54.840 -0.080 0.000 0.749 117 L CB -0.218 41.817 42.059 -0.040 0.000 0.901 117 L HN 0.159 nan 8.230 nan 0.000 0.433 118 S N -0.458 115.217 115.700 -0.040 0.000 2.382 118 S HA -0.242 4.228 4.470 -0.000 0.000 0.228 118 S C 1.908 176.478 174.600 -0.049 0.000 1.027 118 S CA 1.383 59.589 58.200 0.010 0.000 0.991 118 S CB -0.146 63.150 63.200 0.159 0.000 0.823 118 S HN 0.298 nan 8.310 nan 0.000 0.469 119 K N 1.284 121.587 120.400 -0.162 0.000 2.097 119 K HA 0.021 4.341 4.320 -0.000 0.000 0.205 119 K C 2.159 178.684 176.600 -0.126 0.000 1.050 119 K CA 1.039 57.208 56.287 -0.196 0.000 0.938 119 K CB -0.284 31.950 32.500 -0.443 0.000 0.718 119 K HN 0.307 nan 8.250 nan 0.000 0.442 120 A N 0.492 123.239 122.820 -0.122 0.000 2.015 120 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 120 A C 1.959 179.516 177.584 -0.045 0.000 1.163 120 A CA 1.596 53.587 52.037 -0.076 0.000 0.646 120 A CB -0.303 18.655 19.000 -0.071 0.000 0.806 120 A HN 0.292 nan 8.150 nan 0.000 0.448 121 V N -5.020 114.872 119.914 -0.038 0.000 3.644 121 V HA 0.107 4.227 4.120 -0.000 0.000 0.267 121 V C 1.876 177.962 176.094 -0.013 0.000 1.277 121 V CA 0.573 62.862 62.300 -0.019 0.000 1.096 121 V CB -0.298 31.517 31.823 -0.013 0.000 0.828 121 V HN 0.267 nan 8.190 nan 0.000 0.446 122 M N 0.838 120.427 119.600 -0.019 0.000 2.117 122 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 122 M C 2.320 178.616 176.300 -0.008 0.000 1.065 122 M CA 2.041 57.332 55.300 -0.014 0.000 1.114 122 M CB -1.104 31.487 32.600 -0.016 0.000 1.361 122 M HN 0.491 nan 8.290 nan 0.000 0.408 123 R N 0.012 120.506 120.500 -0.009 0.000 2.094 123 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 123 R C 2.092 178.395 176.300 0.004 0.000 1.137 123 R CA 2.117 58.215 56.100 -0.003 0.000 0.943 123 R CB -0.307 29.990 30.300 -0.004 0.000 0.850 123 R HN 0.341 nan 8.270 nan 0.000 0.433 124 A N 0.694 123.518 122.820 0.006 0.000 1.933 124 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 124 A C 2.253 179.851 177.584 0.023 0.000 1.175 124 A CA 1.722 53.768 52.037 0.015 0.000 0.628 124 A CB -0.446 18.564 19.000 0.017 0.000 0.814 124 A HN 0.393 nan 8.150 nan 0.000 0.444 125 M N -1.117 118.495 119.600 0.020 0.000 2.086 125 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 125 M C 2.382 178.697 176.300 0.025 0.000 1.067 125 M CA 1.815 57.131 55.300 0.027 0.000 1.116 125 M CB -0.491 32.113 32.600 0.008 0.000 1.348 125 M HN 0.424 nan 8.290 nan 0.000 0.407 126 M N -0.458 119.149 119.600 0.012 0.000 2.213 126 M HA -0.214 4.266 4.480 -0.000 0.000 0.263 126 M C 2.040 178.351 176.300 0.019 0.000 1.062 126 M CA 1.581 56.887 55.300 0.010 0.000 1.105 126 M CB -0.587 32.015 32.600 0.004 0.000 1.385 126 M HN 0.190 nan 8.290 nan 0.000 0.417 127 K N 0.812 121.224 120.400 0.020 0.000 2.002 127 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 127 K C 1.813 178.430 176.600 0.030 0.000 1.048 127 K CA 1.304 57.604 56.287 0.021 0.000 0.930 127 K CB -0.071 32.440 32.500 0.018 0.000 0.714 127 K HN 0.306 nan 8.250 nan 0.000 0.438 128 K N 0.329 120.753 120.400 0.041 0.000 2.504 128 K HA 0.021 4.341 4.320 -0.000 0.000 0.195 128 K C 0.082 176.730 176.600 0.079 0.000 1.036 128 K CA 0.146 56.466 56.287 0.055 0.000 0.984 128 K CB 0.177 32.718 32.500 0.068 0.000 0.788 128 K HN 0.036 nan 8.250 nan 0.000 0.488 129 R N 0.953 121.492 120.500 0.067 0.000 3.641 129 R HA -0.190 4.150 4.340 -0.000 0.000 0.286 129 R C -0.853 175.519 176.300 0.120 0.000 1.153 129 R CA 0.862 57.001 56.100 0.065 0.000 0.775 129 R CB -2.550 27.782 30.300 0.054 0.000 1.215 129 R HN 0.529 nan 8.270 nan 0.000 0.474 130 H N -1.687 117.383 119.070 0.000 0.000 3.086 130 H HA 0.554 5.110 4.556 0.000 0.000 0.353 130 H C -0.396 174.933 175.328 0.001 0.000 1.134 130 H CA 0.445 56.493 56.048 0.000 0.000 1.248 130 H CB 2.067 31.830 29.762 0.001 0.000 1.878 130 H HN 0.333 nan 8.280 nan 0.000 0.527 131 G N 3.406 112.006 108.800 -0.333 0.000 2.519 131 G HA2 0.409 4.369 3.960 -0.000 0.000 0.292 131 G HA3 0.409 4.369 3.960 -0.000 0.000 0.292 131 G C -1.848 172.941 174.900 -0.184 0.000 1.507 131 G CA -0.836 44.184 45.100 -0.134 0.000 0.806 131 G HN 0.424 nan 8.290 nan 0.000 0.523 132 R N 0.285 120.740 120.500 -0.075 0.000 2.538 132 R HA 0.530 4.870 4.340 -0.000 0.000 0.292 132 R C -1.242 175.038 176.300 -0.033 0.000 1.008 132 R CA -0.690 55.373 56.100 -0.062 0.000 0.896 132 R CB 2.105 32.395 30.300 -0.018 0.000 1.187 132 R HN 0.496 nan 8.270 nan 0.000 0.440 133 I N 4.954 125.501 120.570 -0.039 0.000 2.439 133 I HA 0.450 4.620 4.170 -0.000 0.000 0.283 133 I C -0.355 175.751 176.117 -0.018 0.000 1.023 133 I CA -0.518 60.771 61.300 -0.019 0.000 1.100 133 I CB 1.670 39.663 38.000 -0.011 0.000 1.238 133 I HN 0.379 nan 8.210 nan 0.000 0.445 134 I N 5.284 125.847 120.570 -0.011 0.000 2.436 134 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 134 I C -0.353 175.763 176.117 -0.001 0.000 1.010 134 I CA -0.374 60.920 61.300 -0.011 0.000 1.098 134 I CB 2.274 40.265 38.000 -0.015 0.000 1.266 134 I HN 0.408 nan 8.210 nan 0.000 0.434 135 T N 6.483 121.040 114.554 0.004 0.000 2.797 135 T HA 0.556 4.906 4.350 -0.000 0.000 0.279 135 T C -0.314 174.382 174.700 -0.007 0.000 0.991 135 T CA -0.382 61.725 62.100 0.010 0.000 0.979 135 T CB 1.457 70.347 68.868 0.037 0.000 0.943 135 T HN 0.122 nan 8.240 nan 0.000 0.444 136 I N 3.092 123.656 120.570 -0.010 0.000 2.315 136 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 136 I C 0.982 177.085 176.117 -0.023 0.000 1.006 136 I CA 0.088 61.375 61.300 -0.022 0.000 1.265 136 I CB 1.051 39.038 38.000 -0.022 0.000 1.387 136 I HN 0.758 nan 8.210 nan 0.000 0.475 152 A N 0.900 123.782 122.820 0.103 0.000 1.883 152 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 152 A C 2.328 179.929 177.584 0.027 0.000 1.186 152 A CA 2.516 54.593 52.037 0.066 0.000 0.624 152 A CB -1.005 18.043 19.000 0.080 0.000 0.822 152 A HN 0.435 nan 8.150 nan 0.000 0.444 153 A N -0.176 122.644 122.820 0.000 0.000 1.883 153 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 153 A C 2.533 180.071 177.584 -0.076 0.000 1.186 153 A CA 2.421 54.450 52.037 -0.015 0.000 0.624 153 A CB -1.110 17.872 19.000 -0.030 0.000 0.822 153 A HN 1.149 nan 8.150 nan 0.000 0.444 154 A N -0.542 122.183 122.820 -0.158 0.000 1.933 154 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 154 A C 2.145 179.697 177.584 -0.054 0.000 1.175 154 A CA 1.997 53.944 52.037 -0.149 0.000 0.628 154 A CB -0.439 18.432 19.000 -0.215 0.000 0.814 154 A HN 0.567 nan 8.150 nan 0.000 0.444 155 K N -0.383 120.010 120.400 -0.011 0.000 2.026 155 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 155 K C 2.164 178.776 176.600 0.020 0.000 1.048 155 K CA 1.203 57.499 56.287 0.015 0.000 0.929 155 K CB -0.310 32.208 32.500 0.030 0.000 0.713 155 K HN 0.363 nan 8.250 nan 0.000 0.439 156 A N 0.539 123.373 122.820 0.023 0.000 1.930 156 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 156 A C 2.298 179.903 177.584 0.036 0.000 1.175 156 A CA 1.727 53.784 52.037 0.033 0.000 0.627 156 A CB -0.961 18.062 19.000 0.037 0.000 0.815 156 A HN 0.546 nan 8.150 nan 0.000 0.443 157 G N -0.332 108.481 108.800 0.022 0.000 2.422 157 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 157 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 157 G C 1.448 176.391 174.900 0.071 0.000 1.140 157 G CA 1.098 46.216 45.100 0.029 0.000 0.775 157 G HN 0.445 nan 8.290 nan 0.000 0.545 158 L N 0.752 122.008 121.223 0.055 0.000 2.046 158 L HA 0.093 4.433 4.340 -0.000 0.000 0.208 158 L C 2.642 179.596 176.870 0.140 0.000 1.077 158 L CA 1.377 56.279 54.840 0.103 0.000 0.747 158 L CB -0.363 41.727 42.059 0.053 0.000 0.896 158 L HN 0.247 nan 8.230 nan 0.000 0.432 159 I N -0.800 119.816 120.570 0.077 0.000 2.315 159 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 159 I C 2.420 178.569 176.117 0.053 0.000 1.117 159 I CA 1.176 62.507 61.300 0.050 0.000 1.404 159 I CB -1.003 37.015 38.000 0.029 0.000 1.071 159 I HN 0.414 nan 8.210 nan 0.000 0.419 160 G N 0.700 109.542 108.800 0.071 0.000 2.418 160 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 160 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 160 G C 1.591 176.539 174.900 0.081 0.000 1.158 160 G CA 0.436 45.574 45.100 0.062 0.000 0.771 160 G HN 0.340 nan 8.290 nan 0.000 0.545 161 F N 2.233 122.180 119.950 -0.005 0.000 2.134 161 F HA -0.047 4.479 4.527 -0.000 0.000 0.299 161 F C 2.818 178.626 175.800 0.013 0.000 1.097 161 F CA 1.767 59.770 58.000 0.005 0.000 1.264 161 F CB -0.337 38.672 39.000 0.015 0.000 1.001 161 F HN 0.142 nan 8.300 nan 0.000 0.479 162 S N 0.446 116.080 115.700 -0.110 0.000 2.368 162 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 162 S C 1.921 176.402 174.600 -0.199 0.000 1.030 162 S CA 1.484 59.564 58.200 -0.200 0.000 0.999 162 S CB -0.306 62.873 63.200 -0.034 0.000 0.844 162 S HN 0.390 nan 8.310 nan 0.000 0.459 163 K N 0.864 121.193 120.400 -0.118 0.000 2.057 163 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 163 K C 2.540 179.064 176.600 -0.127 0.000 1.049 163 K CA 1.281 57.508 56.287 -0.099 0.000 0.931 163 K CB -0.302 32.166 32.500 -0.053 0.000 0.714 163 K HN 0.210 nan 8.250 nan 0.000 0.440 164 S N 1.079 116.690 115.700 -0.149 0.000 2.355 164 S HA -0.107 4.363 4.470 -0.000 0.000 0.222 164 S C 1.911 176.389 174.600 -0.204 0.000 1.031 164 S CA 0.847 58.960 58.200 -0.144 0.000 0.993 164 S CB -0.168 62.968 63.200 -0.107 0.000 0.859 164 S HN 0.222 nan 8.310 nan 0.000 0.453 165 L N 1.873 122.873 121.223 -0.370 0.000 2.083 165 L HA 0.127 4.467 4.340 -0.000 0.000 0.209 165 L C 2.442 179.182 176.870 -0.217 0.000 1.083 165 L CA 1.977 56.600 54.840 -0.361 0.000 0.752 165 L CB -1.122 40.550 42.059 -0.645 0.000 0.899 165 L HN 0.321 nan 8.230 nan 0.000 0.433 166 A N -0.196 122.503 122.820 -0.202 0.000 1.908 166 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 166 A C 2.400 179.913 177.584 -0.117 0.000 1.181 166 A CA 2.020 53.971 52.037 -0.144 0.000 0.627 166 A CB -0.584 18.338 19.000 -0.130 0.000 0.818 166 A HN 0.535 nan 8.150 nan 0.000 0.445 167 R N -0.884 119.550 120.500 -0.109 0.000 2.189 167 R HA -0.072 4.268 4.340 -0.000 0.000 0.218 167 R C 2.151 178.410 176.300 -0.070 0.000 1.074 167 R CA 1.215 57.264 56.100 -0.084 0.000 0.991 167 R CB -0.172 30.086 30.300 -0.071 0.000 0.883 167 R HN 0.790 nan 8.270 nan 0.000 0.457 168 E N 0.834 120.988 120.200 -0.076 0.000 2.112 168 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 168 E C 1.483 178.054 176.600 -0.049 0.000 0.979 168 E CA 1.180 57.547 56.400 -0.055 0.000 0.814 168 E CB 0.426 30.094 29.700 -0.054 0.000 0.762 168 E HN 0.250 nan 8.360 nan 0.000 0.460 169 V N -2.749 117.127 119.914 -0.063 0.000 3.578 169 V HA 0.446 4.566 4.120 -0.000 0.000 0.290 169 V C 1.740 177.800 176.094 -0.057 0.000 1.376 169 V CA 0.526 62.794 62.300 -0.054 0.000 1.083 169 V CB 0.348 32.136 31.823 -0.057 0.000 0.911 169 V HN 0.237 nan 8.190 nan 0.000 0.433 170 A N 2.242 125.023 122.820 -0.065 0.000 1.940 170 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 170 A C 2.476 180.036 177.584 -0.041 0.000 1.176 170 A CA 2.432 54.429 52.037 -0.067 0.000 0.631 170 A CB -0.908 18.043 19.000 -0.082 0.000 0.814 170 A HN 1.041 nan 8.150 nan 0.000 0.446 171 S N -1.065 114.618 115.700 -0.028 0.000 2.507 171 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 171 S C 1.476 176.073 174.600 -0.006 0.000 0.988 171 S CA 0.617 58.811 58.200 -0.010 0.000 0.944 171 S CB -0.189 63.007 63.200 -0.006 0.000 0.762 171 S HN 0.470 nan 8.310 nan 0.000 0.526 172 R N 0.948 121.439 120.500 -0.015 0.000 2.388 172 R HA 0.282 4.622 4.340 -0.000 0.000 0.247 172 R C 1.363 177.654 176.300 -0.015 0.000 0.931 172 R CA 0.465 56.559 56.100 -0.010 0.000 1.082 172 R CB -0.591 29.701 30.300 -0.012 0.000 1.135 172 R HN 0.622 nan 8.270 nan 0.000 0.525 173 G N 1.563 110.347 108.800 -0.027 0.000 2.147 173 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 173 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 173 G C 0.069 174.887 174.900 -0.136 0.000 1.005 173 G CA -0.032 45.036 45.100 -0.052 0.000 0.713 173 G HN 0.302 nan 8.290 nan 0.000 0.515 174 I N 1.430 121.933 120.570 -0.112 0.000 2.433 174 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 174 I C 0.604 176.645 176.117 -0.125 0.000 1.001 174 I CA -0.455 60.764 61.300 -0.136 0.000 1.119 174 I CB 2.135 40.081 38.000 -0.090 0.000 1.289 174 I HN 0.237 nan 8.210 nan 0.000 0.438 175 T N 2.973 117.443 114.554 -0.139 0.000 2.855 175 T HA 0.737 5.087 4.350 -0.000 0.000 0.281 175 T C -0.605 174.035 174.700 -0.101 0.000 1.007 175 T CA -0.720 61.308 62.100 -0.119 0.000 1.009 175 T CB 1.868 70.662 68.868 -0.124 0.000 0.983 175 T HN 0.220 nan 8.240 nan 0.000 0.455 176 V N 3.999 123.855 119.914 -0.097 0.000 2.443 176 V HA 0.554 4.674 4.120 -0.000 0.000 0.293 176 V C -0.627 175.422 176.094 -0.075 0.000 1.021 176 V CA -0.863 61.386 62.300 -0.084 0.000 0.848 176 V CB 1.196 32.953 31.823 -0.111 0.000 0.998 176 V HN 0.943 nan 8.190 nan 0.000 0.424 177 N N 2.500 121.167 118.700 -0.055 0.000 2.509 177 N HA 0.761 5.501 4.740 -0.000 0.000 0.280 177 N C -1.422 174.068 175.510 -0.033 0.000 1.306 177 N CA -0.453 52.569 53.050 -0.046 0.000 0.782 177 N CB 2.772 41.233 38.487 -0.044 0.000 1.493 177 N HN 0.334 nan 8.380 nan 0.000 0.498 178 V N 0.977 120.867 119.914 -0.041 0.000 2.656 178 V HA 0.449 4.569 4.120 -0.000 0.000 0.307 178 V C -0.432 175.618 176.094 -0.074 0.000 1.051 178 V CA -0.753 61.518 62.300 -0.048 0.000 0.893 178 V CB 2.192 33.982 31.823 -0.055 0.000 0.999 178 V HN 0.335 nan 8.190 nan 0.000 0.426 179 V N 3.509 123.384 119.914 -0.065 0.000 2.384 179 V HA 0.726 4.846 4.120 -0.000 0.000 0.287 179 V C 0.323 176.357 176.094 -0.101 0.000 1.020 179 V CA -0.437 61.819 62.300 -0.073 0.000 0.850 179 V CB 1.684 33.490 31.823 -0.027 0.000 0.987 179 V HN 0.991 nan 8.190 nan 0.000 0.436 180 A N 8.230 130.951 122.820 -0.164 0.000 2.394 180 A HA 0.749 5.069 4.320 -0.000 0.000 0.333 180 A C -2.363 175.180 177.584 -0.068 0.000 1.397 180 A CA -1.545 50.403 52.037 -0.148 0.000 0.884 180 A CB 0.382 19.215 19.000 -0.277 0.000 1.147 180 A HN 0.585 nan 8.150 nan 0.000 0.505 181 P HA 0.308 nan 4.420 nan 0.000 0.274 181 P C 0.535 177.782 177.300 -0.089 0.000 1.231 181 P CA 0.233 63.303 63.100 -0.050 0.000 0.790 181 P CB 1.704 33.371 31.700 -0.055 0.000 0.951 182 G N 1.013 109.761 108.800 -0.086 0.000 3.434 182 G HA2 0.336 4.296 3.960 -0.000 0.000 0.192 182 G HA3 0.336 4.296 3.960 -0.000 0.000 0.192 182 G C -0.824 173.883 174.900 -0.323 0.000 1.704 182 G CA -0.507 44.474 45.100 -0.199 0.000 0.936 182 G HN 0.373 nan 8.290 nan 0.000 0.623 183 F N 0.727 120.679 119.950 0.003 0.000 2.404 183 F HA 0.457 4.984 4.527 -0.000 0.000 0.359 183 F C -0.110 175.687 175.800 -0.006 0.000 1.134 183 F CA -0.316 57.681 58.000 -0.005 0.000 1.160 183 F CB 0.972 39.968 39.000 -0.006 0.000 1.186 183 F HN -0.133 nan 8.300 nan 0.000 0.526 184 I N 2.435 123.061 120.570 0.093 0.000 2.392 184 I HA 0.188 4.358 4.170 -0.000 0.000 0.295 184 I C 0.127 176.280 176.117 0.061 0.000 0.985 184 I CA -0.950 60.385 61.300 0.057 0.000 1.221 184 I CB 1.380 39.385 38.000 0.009 0.000 1.366 184 I HN 0.381 nan 8.210 nan 0.000 0.467 185 E N 4.050 124.277 120.200 0.045 0.000 2.376 185 E HA 0.426 4.776 4.350 -0.000 0.000 0.266 185 E C -0.494 176.116 176.600 0.016 0.000 1.009 185 E CA 0.223 56.642 56.400 0.032 0.000 0.902 185 E CB 0.441 30.153 29.700 0.020 0.000 0.972 185 E HN 0.725 nan 8.360 nan 0.000 0.439 186 T N 0.512 115.074 114.554 0.015 0.000 2.671 186 T HA 0.249 4.599 4.350 -0.000 0.000 0.300 186 T C 0.193 174.895 174.700 0.003 0.000 1.238 186 T CA -0.747 61.355 62.100 0.003 0.000 1.020 186 T CB 0.530 69.398 68.868 0.001 0.000 1.503 186 T HN 0.255 nan 8.240 nan 0.000 0.497 187 D N -0.086 120.313 120.400 -0.001 0.000 2.178 187 D HA -0.078 4.562 4.640 -0.000 0.000 0.202 187 D C 1.806 178.107 176.300 0.003 0.000 0.974 187 D CA 0.979 54.979 54.000 -0.001 0.000 0.841 187 D CB -0.086 40.713 40.800 -0.002 0.000 0.953 187 D HN 0.474 nan 8.370 nan 0.000 0.478 188 M N 1.112 120.715 119.600 0.004 0.000 2.077 188 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 188 M C 2.235 178.543 176.300 0.013 0.000 1.070 188 M CA 1.935 57.239 55.300 0.007 0.000 1.125 188 M CB -0.384 32.219 32.600 0.005 0.000 1.339 188 M HN 0.044 nan 8.290 nan 0.000 0.409 189 T N -1.467 113.100 114.554 0.021 0.000 2.833 189 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 189 T C 1.791 176.498 174.700 0.011 0.000 1.054 189 T CA 1.280 63.395 62.100 0.026 0.000 1.135 189 T CB -0.634 68.261 68.868 0.046 0.000 0.869 189 T HN 0.506 nan 8.240 nan 0.000 0.466 190 R N 0.874 121.379 120.500 0.008 0.000 2.235 190 R HA 0.313 4.653 4.340 -0.000 0.000 0.213 190 R C 2.597 178.897 176.300 0.000 0.000 1.059 190 R CA 0.786 56.887 56.100 0.002 0.000 0.997 190 R CB -0.281 30.020 30.300 0.001 0.000 0.884 190 R HN 0.553 nan 8.270 nan 0.000 0.462 191 A N 0.500 123.321 122.820 0.002 0.000 2.132 191 A HA 0.084 4.404 4.320 -0.000 0.000 0.213 191 A C 0.514 178.098 177.584 -0.000 0.000 1.154 191 A CA 0.086 52.123 52.037 0.001 0.000 0.753 191 A CB 0.112 19.114 19.000 0.003 0.000 0.826 191 A HN 0.004 nan 8.150 nan 0.000 0.469 192 L N 0.936 122.159 121.223 -0.000 0.000 2.479 192 L HA 0.167 4.507 4.340 -0.000 0.000 0.270 192 L C 1.293 178.158 176.870 -0.008 0.000 1.236 192 L CA 0.389 55.227 54.840 -0.004 0.000 0.823 192 L CB 0.325 42.380 42.059 -0.006 0.000 1.098 192 L HN 0.390 nan 8.230 nan 0.000 0.500 193 S N -0.485 115.209 115.700 -0.010 0.000 2.652 193 S HA 0.220 4.690 4.470 -0.000 0.000 0.270 193 S C 0.699 175.288 174.600 -0.018 0.000 1.243 193 S CA -0.719 57.474 58.200 -0.012 0.000 0.999 193 S CB 0.755 63.949 63.200 -0.010 0.000 0.973 193 S HN 0.569 nan 8.310 nan 0.000 0.544 194 D N 0.912 121.302 120.400 -0.017 0.000 2.133 194 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 194 D C 1.363 177.647 176.300 -0.028 0.000 0.997 194 D CA 1.921 55.908 54.000 -0.022 0.000 0.840 194 D CB -0.459 40.331 40.800 -0.018 0.000 0.947 194 D HN 0.815 nan 8.370 nan 0.000 0.452 195 D N 0.467 120.853 120.400 -0.024 0.000 2.144 195 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 195 D C 2.038 178.317 176.300 -0.035 0.000 0.984 195 D CA 1.135 55.119 54.000 -0.027 0.000 0.834 195 D CB 0.083 40.871 40.800 -0.019 0.000 0.955 195 D HN 0.218 nan 8.370 nan 0.000 0.465 196 Q N -0.408 119.372 119.800 -0.032 0.000 2.049 196 Q HA -0.075 4.265 4.340 -0.000 0.000 0.198 196 Q C 2.383 178.345 176.000 -0.064 0.000 0.971 196 Q CA 0.737 56.517 55.803 -0.039 0.000 0.833 196 Q CB -0.097 28.627 28.738 -0.023 0.000 0.896 196 Q HN 0.220 nan 8.270 nan 0.000 0.434 197 R N 0.618 121.083 120.500 -0.057 0.000 2.091 197 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 197 R C 2.193 178.434 176.300 -0.099 0.000 1.136 197 R CA 1.290 57.345 56.100 -0.075 0.000 0.959 197 R CB -0.255 30.015 30.300 -0.049 0.000 0.856 197 R HN 0.251 nan 8.270 nan 0.000 0.437 198 A N 0.132 122.907 122.820 -0.075 0.000 1.933 198 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 198 A C 2.319 179.844 177.584 -0.098 0.000 1.175 198 A CA 1.753 53.746 52.037 -0.075 0.000 0.628 198 A CB -1.155 17.814 19.000 -0.051 0.000 0.814 198 A HN 0.581 nan 8.150 nan 0.000 0.444 199 G N -0.004 108.737 108.800 -0.099 0.000 2.422 199 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 199 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 199 G C 1.385 176.167 174.900 -0.196 0.000 1.146 199 G CA 1.163 46.196 45.100 -0.111 0.000 0.769 199 G HN 0.362 nan 8.290 nan 0.000 0.547 200 I N 0.840 121.239 120.570 -0.285 0.000 2.133 200 I HA -0.043 4.127 4.170 -0.000 0.000 0.238 200 I C 2.763 178.587 176.117 -0.488 0.000 1.074 200 I CA 0.523 61.468 61.300 -0.591 0.000 1.342 200 I CB -1.234 36.401 38.000 -0.609 0.000 1.053 200 I HN 0.046 nan 8.210 nan 0.000 0.404 201 L N 1.112 122.163 121.223 -0.286 0.000 2.089 201 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 201 L C 2.713 179.505 176.870 -0.132 0.000 1.079 201 L CA 2.144 56.880 54.840 -0.174 0.000 0.758 201 L CB -1.729 40.266 42.059 -0.107 0.000 0.891 201 L HN 0.258 nan 8.230 nan 0.000 0.433 202 A N -0.996 121.748 122.820 -0.127 0.000 2.024 202 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 202 A C 2.066 179.610 177.584 -0.067 0.000 1.164 202 A CA 1.349 53.337 52.037 -0.081 0.000 0.643 202 A CB -0.347 18.611 19.000 -0.070 0.000 0.806 202 A HN 0.615 nan 8.150 nan 0.000 0.451 203 Q N -0.701 119.039 119.800 -0.099 0.000 2.392 203 Q HA 0.151 4.491 4.340 -0.000 0.000 0.203 203 Q C -0.569 175.442 176.000 0.018 0.000 0.917 203 Q CA 0.080 55.864 55.803 -0.032 0.000 0.939 203 Q CB 0.489 29.219 28.738 -0.015 0.000 1.063 203 Q HN 0.410 nan 8.270 nan 0.000 0.516 204 V N 2.166 122.074 119.914 -0.010 0.000 2.294 204 V HA 0.123 4.243 4.120 -0.000 0.000 0.272 204 V C -1.814 174.290 176.094 0.017 0.000 1.027 204 V CA -1.388 60.934 62.300 0.036 0.000 0.823 204 V CB 1.044 32.895 31.823 0.046 0.000 1.030 204 V HN -0.018 nan 8.190 nan 0.000 0.457 205 P HA -0.272 nan 4.420 nan 0.000 0.218 205 P C 1.703 179.009 177.300 0.009 0.000 1.154 205 P CA 2.116 65.222 63.100 0.011 0.000 0.872 205 P CB 0.273 31.981 31.700 0.012 0.000 0.790 206 A N -1.070 121.760 122.820 0.016 0.000 2.024 206 A HA 0.097 4.417 4.320 -0.000 0.000 0.220 206 A C 1.828 179.416 177.584 0.006 0.000 1.164 206 A CA 1.687 53.732 52.037 0.014 0.000 0.643 206 A CB -1.583 17.430 19.000 0.022 0.000 0.806 206 A HN 0.311 nan 8.150 nan 0.000 0.451 207 G N -1.065 107.736 108.800 0.002 0.000 2.147 207 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 207 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 207 G C 0.107 175.001 174.900 -0.010 0.000 1.005 207 G CA 0.811 45.905 45.100 -0.010 0.000 0.713 207 G HN 1.428 nan 8.290 nan 0.000 0.515 208 R N -1.706 118.793 120.500 -0.001 0.000 2.728 208 R HA 0.753 5.093 4.340 -0.000 0.000 0.274 208 R C -0.791 175.522 176.300 0.022 0.000 1.030 208 R CA -1.314 54.788 56.100 0.002 0.000 0.876 208 R CB 0.756 31.060 30.300 0.006 0.000 1.259 208 R HN 0.157 nan 8.270 nan 0.000 0.468 209 L N 0.847 122.086 121.223 0.027 0.000 2.379 209 L HA 0.545 4.885 4.340 -0.000 0.000 0.269 209 L C 0.877 177.780 176.870 0.055 0.000 1.084 209 L CA -0.654 54.224 54.840 0.064 0.000 0.802 209 L CB 1.399 43.494 42.059 0.060 0.000 1.175 209 L HN 0.914 nan 8.230 nan 0.000 0.448 210 G N 0.151 108.993 108.800 0.069 0.000 2.476 210 G HA2 0.495 4.455 3.960 -0.000 0.000 0.286 210 G HA3 0.495 4.455 3.960 -0.000 0.000 0.286 210 G C -0.157 174.761 174.900 0.030 0.000 1.177 210 G CA -0.286 44.841 45.100 0.044 0.000 0.870 210 G HN 0.736 nan 8.290 nan 0.000 0.528 211 G N -1.212 107.598 108.800 0.017 0.000 2.412 211 G HA2 0.531 4.491 3.960 -0.000 0.000 0.318 211 G HA3 0.531 4.491 3.960 -0.000 0.000 0.318 211 G C 1.056 175.957 174.900 0.002 0.000 1.146 211 G CA 0.435 45.540 45.100 0.007 0.000 0.882 211 G HN 0.974 nan 8.290 nan 0.000 0.501 212 A N 0.540 123.356 122.820 -0.007 0.000 1.978 212 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 212 A C 2.202 179.778 177.584 -0.014 0.000 1.170 212 A CA 2.193 54.221 52.037 -0.015 0.000 0.636 212 A CB -0.398 18.586 19.000 -0.026 0.000 0.810 212 A HN 0.603 nan 8.150 nan 0.000 0.448 213 Q N 0.255 120.047 119.800 -0.014 0.000 2.226 213 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 213 Q C 1.710 177.711 176.000 0.002 0.000 0.975 213 Q CA 2.008 57.805 55.803 -0.010 0.000 0.866 213 Q CB -0.376 28.356 28.738 -0.010 0.000 0.915 213 Q HN 0.778 nan 8.270 nan 0.000 0.440 214 E N -0.778 119.425 120.200 0.005 0.000 2.150 214 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 214 E C 1.551 178.161 176.600 0.016 0.000 0.985 214 E CA 0.856 57.263 56.400 0.011 0.000 0.814 214 E CB 0.005 29.713 29.700 0.012 0.000 0.752 214 E HN 0.332 nan 8.360 nan 0.000 0.466 215 I N 1.098 121.673 120.570 0.009 0.000 2.353 215 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 215 I C 2.296 178.421 176.117 0.015 0.000 1.119 215 I CA 0.865 62.170 61.300 0.009 0.000 1.417 215 I CB -0.529 37.468 38.000 -0.005 0.000 1.078 215 I HN -0.012 nan 8.210 nan 0.000 0.421 216 A N 0.446 123.271 122.820 0.007 0.000 1.933 216 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 216 A C 2.105 179.709 177.584 0.033 0.000 1.175 216 A CA 1.721 53.762 52.037 0.006 0.000 0.628 216 A CB -0.688 18.306 19.000 -0.010 0.000 0.814 216 A HN 0.428 nan 8.150 nan 0.000 0.444 217 N N 0.558 119.284 118.700 0.044 0.000 2.120 217 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 217 N C 1.884 177.467 175.510 0.122 0.000 1.024 217 N CA 1.549 54.643 53.050 0.074 0.000 0.852 217 N CB -0.560 37.956 38.487 0.050 0.000 1.003 217 N HN 0.472 nan 8.380 nan 0.000 0.424 218 A N 0.756 123.637 122.820 0.102 0.000 1.898 218 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 218 A C 2.522 180.211 177.584 0.175 0.000 1.181 218 A CA 1.136 53.264 52.037 0.151 0.000 0.620 218 A CB -0.702 18.355 19.000 0.094 0.000 0.819 218 A HN 0.094 nan 8.150 nan 0.000 0.442 219 V N -0.055 119.917 119.914 0.097 0.000 2.295 219 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 219 V C 3.072 179.218 176.094 0.088 0.000 1.049 219 V CA 1.926 64.263 62.300 0.062 0.000 1.024 219 V CB -1.277 30.553 31.823 0.012 0.000 0.648 219 V HN 0.606 nan 8.190 nan 0.000 0.447 220 A N -0.310 122.576 122.820 0.111 0.000 1.940 220 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 220 A C 2.116 179.898 177.584 0.330 0.000 1.176 220 A CA 2.194 54.346 52.037 0.192 0.000 0.631 220 A CB -0.728 18.383 19.000 0.184 0.000 0.814 220 A HN 0.554 nan 8.150 nan 0.000 0.446 221 F N 0.599 120.633 119.950 0.139 0.000 2.102 221 F HA -0.105 4.422 4.527 0.000 0.000 0.298 221 F C 1.823 177.686 175.800 0.104 0.000 1.105 221 F CA 1.692 59.758 58.000 0.110 0.000 1.239 221 F CB -0.464 38.576 39.000 0.066 0.000 0.991 221 F HN 0.128 nan 8.300 nan 0.000 0.474 222 L N -0.037 121.070 121.223 -0.193 0.000 2.201 222 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 222 L C 2.599 179.378 176.870 -0.151 0.000 1.105 222 L CA 0.968 55.639 54.840 -0.283 0.000 0.775 222 L CB -1.004 41.009 42.059 -0.075 0.000 0.913 222 L HN 0.291 nan 8.230 nan 0.000 0.440 223 A N -0.496 122.334 122.820 0.016 0.000 2.072 223 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 223 A C 1.537 179.256 177.584 0.225 0.000 1.156 223 A CA 0.649 52.777 52.037 0.152 0.000 0.701 223 A CB -0.284 18.850 19.000 0.223 0.000 0.816 223 A HN 0.443 nan 8.150 nan 0.000 0.458 224 S N -0.299 115.450 115.700 0.082 0.000 2.624 224 S HA 0.145 4.615 4.470 -0.000 0.000 0.263 224 S C 0.204 174.729 174.600 -0.125 0.000 1.287 224 S CA -0.075 58.036 58.200 -0.149 0.000 0.990 224 S CB 0.547 63.625 63.200 -0.203 0.000 0.950 224 S HN 0.309 nan 8.310 nan 0.000 0.561 225 D N 0.321 120.649 120.400 -0.120 0.000 2.363 225 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 225 D C 0.961 177.229 176.300 -0.053 0.000 1.020 225 D CA 0.522 54.501 54.000 -0.035 0.000 0.892 225 D CB 0.042 40.830 40.800 -0.020 0.000 0.900 225 D HN 0.686 nan 8.370 nan 0.000 0.531 226 E N 0.036 120.184 120.200 -0.087 0.000 2.489 226 E HA 0.103 4.453 4.350 -0.000 0.000 0.193 226 E C 0.904 177.449 176.600 -0.091 0.000 1.057 226 E CA -0.040 56.345 56.400 -0.024 0.000 0.866 226 E CB 0.596 30.348 29.700 0.086 0.000 0.916 226 E HN 0.067 nan 8.360 nan 0.000 0.500 227 A N 0.511 123.180 122.820 -0.253 0.000 2.631 227 A HA 0.513 4.833 4.320 -0.000 0.000 0.294 227 A C 1.552 179.054 177.584 -0.137 0.000 1.156 227 A CA 0.131 51.972 52.037 -0.327 0.000 0.963 227 A CB 0.233 18.773 19.000 -0.766 0.000 1.202 227 A HN 0.168 nan 8.150 nan 0.000 0.523 228 A N -1.023 121.770 122.820 -0.045 0.000 2.070 228 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 228 A C 1.492 179.127 177.584 0.085 0.000 1.159 228 A CA 1.375 53.413 52.037 0.001 0.000 0.656 228 A CB -0.461 18.560 19.000 0.035 0.000 0.800 228 A HN 0.633 nan 8.150 nan 0.000 0.453 229 Y N -0.403 119.866 120.300 -0.051 0.000 2.468 229 Y HA 0.427 4.977 4.550 -0.000 0.000 0.268 229 Y C 0.072 175.956 175.900 -0.027 0.000 1.177 229 Y CA -1.161 56.920 58.100 -0.030 0.000 1.265 229 Y CB 0.079 38.534 38.460 -0.009 0.000 1.103 229 Y HN 0.134 nan 8.280 nan 0.000 0.522 230 I N 0.634 121.190 120.570 -0.023 0.000 2.330 230 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 230 I C -0.027 176.028 176.117 -0.103 0.000 1.001 230 I CA -0.236 61.028 61.300 -0.061 0.000 1.193 230 I CB 1.425 39.416 38.000 -0.016 0.000 1.345 230 I HN -0.116 nan 8.210 nan 0.000 0.461 231 T N 3.433 117.912 114.554 -0.125 0.000 2.942 231 T HA 0.521 4.871 4.350 -0.000 0.000 0.327 231 T C 0.315 174.952 174.700 -0.105 0.000 1.360 231 T CA 0.299 62.328 62.100 -0.118 0.000 1.055 231 T CB 1.457 70.242 68.868 -0.139 0.000 1.261 231 T HN 0.945 nan 8.240 nan 0.000 0.485 232 G N 2.456 111.201 108.800 -0.091 0.000 2.143 232 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.248 232 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.248 232 G C -0.133 174.734 174.900 -0.055 0.000 0.991 232 G CA 0.754 45.806 45.100 -0.080 0.000 0.689 232 G HN 0.869 nan 8.290 nan 0.000 0.522 233 E N 0.279 120.451 120.200 -0.046 0.000 2.214 233 E HA 0.706 5.056 4.350 -0.000 0.000 0.274 233 E C -0.095 176.486 176.600 -0.032 0.000 0.977 233 E CA -0.290 56.096 56.400 -0.023 0.000 0.827 233 E CB 0.986 30.683 29.700 -0.005 0.000 1.130 233 E HN 0.037 nan 8.360 nan 0.000 0.394 234 T N 4.472 119.007 114.554 -0.033 0.000 2.821 234 T HA 0.307 4.657 4.350 -0.000 0.000 0.307 234 T C -0.980 173.633 174.700 -0.145 0.000 1.034 234 T CA -0.544 61.485 62.100 -0.117 0.000 0.953 234 T CB 0.126 68.907 68.868 -0.146 0.000 0.968 234 T HN 0.343 nan 8.240 nan 0.000 0.462 235 L N 5.489 126.640 121.223 -0.120 0.000 2.261 235 L HA 0.405 4.745 4.340 -0.000 0.000 0.289 235 L C -0.507 176.291 176.870 -0.119 0.000 1.059 235 L CA -0.339 54.476 54.840 -0.042 0.000 0.816 235 L CB -0.297 41.783 42.059 0.035 0.000 1.191 235 L HN 0.584 nan 8.230 nan 0.000 0.431 236 H N 3.445 122.525 119.070 0.017 0.000 2.580 236 H HA 0.485 5.042 4.556 0.000 0.000 0.322 236 H C -0.478 174.855 175.328 0.008 0.000 1.082 236 H CA -0.321 55.731 56.048 0.006 0.000 1.383 236 H CB 1.174 30.938 29.762 0.003 0.000 1.450 236 H HN 0.364 nan 8.280 nan 0.000 0.505 237 V N 4.439 124.411 119.914 0.097 0.000 2.320 237 V HA 0.163 4.283 4.120 -0.000 0.000 0.268 237 V C 0.213 176.341 176.094 0.057 0.000 1.021 237 V CA -0.583 61.754 62.300 0.062 0.000 0.813 237 V CB -0.045 31.798 31.823 0.033 0.000 1.054 237 V HN 1.063 nan 8.190 nan 0.000 0.444 238 N N 2.225 120.967 118.700 0.070 0.000 2.301 238 N HA 0.162 4.902 4.740 -0.000 0.000 0.247 238 N C 1.019 176.576 175.510 0.078 0.000 1.347 238 N CA 0.069 53.161 53.050 0.070 0.000 0.844 238 N CB 1.418 39.944 38.487 0.065 0.000 1.332 238 N HN 0.701 nan 8.380 nan 0.000 0.494 239 G N 0.825 109.660 108.800 0.059 0.000 2.258 239 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.274 239 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.274 239 G C 0.956 175.881 174.900 0.042 0.000 1.021 239 G CA 0.539 45.669 45.100 0.049 0.000 0.798 239 G HN 1.305 nan 8.290 nan 0.000 0.507 240 G N -1.755 107.067 108.800 0.036 0.000 2.131 240 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.223 240 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.223 240 G C 0.682 175.595 174.900 0.022 0.000 0.990 240 G CA 0.790 45.902 45.100 0.019 0.000 0.671 240 G HN 0.898 nan 8.290 nan 0.000 0.521 241 M N 0.000 119.627 119.600 0.045 0.000 2.572 241 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 241 M CA 0.000 55.335 55.300 0.058 0.000 0.988 241 M CB 0.000 32.658 32.600 0.096 0.000 1.302 241 M HN 0.000 nan 8.290 nan 0.000 0.411