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 1le5_1_E DATA FIRST_RESID 18 DATA SEQUENCE MAYVEIIEQP KQRGMRFRYK CEGRSAGSIP GERSTDTTKT HPTIKINGYT DATA SEQUENCE GPGTVRISLV TKDPPHRPHP HELVGKDCRD GYYEADLCPD RSIHSFQNLG DATA SEQUENCE IQCVKKRDLE QAISQRIQTN NNPFHVPIEE QRGDYDLNAV RLCFQVTVRD DATA SEQUENCE PAGRPLLLTP VLSHPIFDNR APNTAELKIC RVNRNSGSCL GGDEIFLLCD DATA SEQUENCE KVQKEDIEVY FTGPGWEARG SFSQADVHRQ VAIVFRTPPY ADPSLQAPVR DATA SEQUENCE VSMQLRRPSD RELSEPMEFQ YLPD 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 18 M HA 0.000 nan 4.480 nan 0.000 0.227 18 M C 0.000 176.371 176.300 0.118 0.000 1.140 18 M CA 0.000 55.342 55.300 0.071 0.000 0.988 18 M CB 0.000 32.637 32.600 0.061 0.000 1.302 19 A N 1.696 124.591 122.820 0.125 0.000 2.654 19 A HA 0.623 4.943 4.320 -0.000 0.000 0.345 19 A C -0.619 177.064 177.584 0.164 0.000 1.368 19 A CA -0.686 51.449 52.037 0.164 0.000 0.895 19 A CB -0.831 18.228 19.000 0.098 0.000 1.143 19 A HN 0.787 nan 8.150 nan 0.000 0.490 20 Y N 1.415 121.719 120.300 0.008 0.000 2.262 20 Y HA 0.621 5.171 4.550 -0.000 0.000 0.402 20 Y C -0.254 175.639 175.900 -0.012 0.000 1.320 20 Y CA -1.319 56.781 58.100 -0.001 0.000 1.895 20 Y CB -0.214 38.249 38.460 0.004 0.000 1.662 20 Y HN 0.333 nan 8.280 nan 0.000 0.671 21 V N 0.250 119.855 119.914 -0.514 0.000 3.048 21 V HA 0.513 4.633 4.120 -0.000 0.000 0.303 21 V C -1.474 174.350 176.094 -0.450 0.000 1.214 21 V CA -0.795 61.163 62.300 -0.570 0.000 0.984 21 V CB 1.654 33.317 31.823 -0.267 0.000 1.054 21 V HN 0.832 nan 8.190 nan 0.000 0.430 22 E N 2.516 122.475 120.200 -0.402 0.000 2.367 22 E HA 0.449 4.799 4.350 -0.000 0.000 0.292 22 E C -1.231 175.277 176.600 -0.154 0.000 0.900 22 E CA -0.377 55.919 56.400 -0.173 0.000 0.807 22 E CB 1.104 30.793 29.700 -0.018 0.000 1.337 22 E HN 0.626 nan 8.360 nan 0.000 0.394 23 I N 6.214 126.712 120.570 -0.120 0.000 2.683 23 I HA 0.081 4.251 4.170 -0.000 0.000 0.286 23 I C 1.416 177.496 176.117 -0.060 0.000 1.175 23 I CA 0.285 61.518 61.300 -0.113 0.000 1.429 23 I CB 0.567 38.557 38.000 -0.016 0.000 1.371 23 I HN 0.723 nan 8.210 nan 0.000 0.569 24 I N 3.594 124.138 120.570 -0.044 0.000 3.172 24 I HA 0.023 4.193 4.170 -0.000 0.000 0.278 24 I C 1.277 177.400 176.117 0.010 0.000 1.174 24 I CA 0.680 61.975 61.300 -0.009 0.000 1.445 24 I CB 0.470 38.471 38.000 0.003 0.000 1.175 24 I HN 0.618 nan 8.210 nan 0.000 0.447 25 E N 1.840 122.054 120.200 0.024 0.000 2.947 25 E HA 0.153 4.503 4.350 -0.000 0.000 0.229 25 E C -0.543 176.104 176.600 0.078 0.000 1.158 25 E CA -0.523 55.911 56.400 0.057 0.000 1.441 25 E CB -0.162 29.583 29.700 0.075 0.000 1.414 25 E HN 0.342 nan 8.360 nan 0.000 0.432 26 Q N 1.547 121.365 119.800 0.031 0.000 2.368 26 Q HA -0.000 4.340 4.340 -0.000 0.000 0.331 26 Q C -2.078 174.093 176.000 0.286 0.000 1.086 26 Q CA -0.481 55.333 55.803 0.018 0.000 1.031 26 Q CB -0.178 28.243 28.738 -0.529 0.000 1.125 26 Q HN 0.253 nan 8.270 nan 0.000 0.389 27 P HA -0.192 nan 4.420 nan 0.000 0.268 27 P C -0.566 176.869 177.300 0.226 0.000 1.189 27 P CA 0.504 63.735 63.100 0.219 0.000 0.771 27 P CB 0.542 32.335 31.700 0.155 0.000 0.822 28 K N 1.771 122.231 120.400 0.100 0.000 2.286 28 K HA -0.020 4.300 4.320 -0.000 0.000 0.256 28 K C 1.062 177.650 176.600 -0.019 0.000 0.999 28 K CA -0.075 56.230 56.287 0.030 0.000 0.908 28 K CB 0.211 32.728 32.500 0.028 0.000 0.981 28 K HN 0.412 nan 8.250 nan 0.000 0.500 29 Q N 1.178 120.938 119.800 -0.068 0.000 1.714 29 Q HA 0.051 4.391 4.340 -0.000 0.000 0.383 29 Q C 0.252 176.282 176.000 0.050 0.000 0.936 29 Q CA 1.126 56.903 55.803 -0.042 0.000 0.888 29 Q CB 0.244 28.894 28.738 -0.146 0.000 0.973 29 Q HN 0.363 nan 8.270 nan 0.000 0.420 30 R N -1.781 118.682 120.500 -0.062 0.000 2.541 30 R HA 0.509 4.849 4.340 -0.000 0.000 0.254 30 R C 0.316 176.609 176.300 -0.012 0.000 1.130 30 R CA 0.294 56.364 56.100 -0.051 0.000 1.152 30 R CB 0.723 30.927 30.300 -0.159 0.000 1.222 30 R HN 0.722 nan 8.270 nan 0.000 0.579 31 G N 0.352 109.144 108.800 -0.013 0.000 3.597 31 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.202 31 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.202 31 G C 0.131 175.041 174.900 0.017 0.000 1.702 31 G CA -0.009 45.090 45.100 -0.003 0.000 1.354 31 G HN 0.517 nan 8.290 nan 0.000 0.609 32 M N 2.670 122.299 119.600 0.049 0.000 2.245 32 M HA 0.452 4.932 4.480 -0.000 0.000 0.312 32 M C 0.672 177.015 176.300 0.072 0.000 1.070 32 M CA 0.525 55.872 55.300 0.077 0.000 1.162 32 M CB 0.340 33.011 32.600 0.119 0.000 1.448 32 M HN 0.658 nan 8.290 nan 0.000 0.446 33 R N 3.701 124.252 120.500 0.084 0.000 2.574 33 R HA 0.433 4.773 4.340 -0.000 0.000 0.288 33 R C -1.710 174.696 176.300 0.176 0.000 1.004 33 R CA -0.760 55.348 56.100 0.013 0.000 0.895 33 R CB 0.628 30.913 30.300 -0.025 0.000 1.191 33 R HN 0.628 nan 8.270 nan 0.000 0.444 34 F N 3.021 122.929 119.950 -0.070 0.000 2.578 34 F HA 0.171 4.698 4.527 -0.000 0.000 0.376 34 F C 0.831 176.559 175.800 -0.120 0.000 1.085 34 F CA -0.730 57.180 58.000 -0.149 0.000 1.260 34 F CB 0.471 39.285 39.000 -0.310 0.000 1.095 34 F HN 0.261 nan 8.300 nan 0.000 0.573 35 R N 2.862 123.425 120.500 0.105 0.000 2.540 35 R HA 0.375 4.715 4.340 -0.000 0.000 0.287 35 R C -0.852 175.491 176.300 0.072 0.000 0.980 35 R CA -1.004 55.173 56.100 0.128 0.000 0.966 35 R CB 0.684 31.049 30.300 0.109 0.000 1.106 35 R HN 0.466 nan 8.270 nan 0.000 0.480 36 Y N 0.882 121.189 120.300 0.011 0.000 2.344 36 Y HA 0.148 4.698 4.550 0.000 0.000 0.330 36 Y C 2.009 177.912 175.900 0.004 0.000 1.330 36 Y CA -0.527 57.575 58.100 0.003 0.000 1.479 36 Y CB 0.467 38.932 38.460 0.008 0.000 1.428 36 Y HN 0.531 nan 8.280 nan 0.000 0.544 37 K N 0.384 120.897 120.400 0.190 0.000 1.973 37 K HA -0.195 4.124 4.320 -0.000 0.000 0.212 37 K C 2.048 178.701 176.600 0.089 0.000 1.047 37 K CA 2.252 58.601 56.287 0.103 0.000 0.937 37 K CB -0.714 31.834 32.500 0.081 0.000 0.721 37 K HN 0.941 nan 8.250 nan 0.000 0.440 38 C N 1.392 120.742 119.300 0.082 0.000 2.396 38 C HA -0.116 4.344 4.460 -0.000 0.000 0.288 38 C C 1.234 176.246 174.990 0.037 0.000 1.253 38 C CA 0.829 59.871 59.018 0.040 0.000 1.834 38 C CB -1.564 26.180 27.740 0.007 0.000 2.035 38 C HN 0.440 nan 8.230 nan 0.000 0.514 39 E N 1.233 121.472 120.200 0.065 0.000 2.330 39 E HA 0.338 4.688 4.350 -0.000 0.000 0.210 39 E C 1.468 178.097 176.600 0.049 0.000 1.256 39 E CA 0.292 56.727 56.400 0.058 0.000 1.346 39 E CB -0.689 29.069 29.700 0.096 0.000 1.308 39 E HN 0.863 nan 8.360 nan 0.000 0.441 40 G N 2.130 110.952 108.800 0.037 0.000 2.225 40 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.267 40 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.267 40 G C 0.400 175.320 174.900 0.034 0.000 1.024 40 G CA 0.509 45.628 45.100 0.031 0.000 0.784 40 G HN 0.379 nan 8.290 nan 0.000 0.507 41 R N -0.725 119.798 120.500 0.039 0.000 3.531 41 R HA -0.221 4.119 4.340 -0.000 0.000 0.582 41 R C 1.407 177.728 176.300 0.035 0.000 0.241 41 R CA 1.390 57.511 56.100 0.035 0.000 1.798 41 R CB -1.746 28.569 30.300 0.026 0.000 0.875 41 R HN 1.095 nan 8.270 nan 0.000 0.617 42 S N 0.366 116.085 115.700 0.031 0.000 2.519 42 S HA 0.389 4.859 4.470 -0.000 0.000 0.310 42 S C 0.381 175.004 174.600 0.040 0.000 1.201 42 S CA 0.411 58.633 58.200 0.037 0.000 1.179 42 S CB -0.110 63.113 63.200 0.038 0.000 1.104 42 S HN 0.605 nan 8.310 nan 0.000 0.527 43 A N 3.908 126.755 122.820 0.044 0.000 2.609 43 A HA 0.688 5.008 4.320 -0.000 0.000 0.286 43 A C 0.645 178.260 177.584 0.050 0.000 1.138 43 A CA 0.115 52.178 52.037 0.044 0.000 0.960 43 A CB 0.006 19.031 19.000 0.041 0.000 1.208 43 A HN 1.024 nan 8.150 nan 0.000 0.541 44 G N -1.514 107.320 108.800 0.058 0.000 2.356 44 G HA2 0.490 4.450 3.960 -0.000 0.000 0.294 44 G HA3 0.490 4.450 3.960 -0.000 0.000 0.294 44 G C -0.970 173.979 174.900 0.082 0.000 1.423 44 G CA 0.425 45.567 45.100 0.069 0.000 0.806 44 G HN 0.640 nan 8.290 nan 0.000 0.527 45 S N -1.716 114.045 115.700 0.101 0.000 2.810 45 S HA 0.761 5.231 4.470 -0.000 0.000 0.315 45 S C -0.570 174.076 174.600 0.076 0.000 1.138 45 S CA -0.806 57.471 58.200 0.127 0.000 0.889 45 S CB 1.174 64.529 63.200 0.259 0.000 1.236 45 S HN 0.605 nan 8.310 nan 0.000 0.548 46 I N 3.755 124.373 120.570 0.079 0.000 2.337 46 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 46 I C -1.975 174.107 176.117 -0.058 0.000 1.046 46 I CA -1.995 59.320 61.300 0.025 0.000 1.324 46 I CB 1.296 39.313 38.000 0.029 0.000 1.409 46 I HN 0.458 nan 8.210 nan 0.000 0.494 47 P HA 0.105 nan 4.420 nan 0.000 0.275 47 P C 0.002 177.255 177.300 -0.079 0.000 1.227 47 P CA -0.162 62.843 63.100 -0.158 0.000 0.781 47 P CB 0.985 32.639 31.700 -0.077 0.000 0.906 48 G N 2.240 110.984 108.800 -0.095 0.000 2.432 48 G HA2 0.069 4.029 3.960 -0.000 0.000 0.257 48 G HA3 0.069 4.029 3.960 -0.000 0.000 0.257 48 G C 1.114 176.036 174.900 0.037 0.000 1.238 48 G CA -0.370 44.736 45.100 0.010 0.000 0.838 48 G HN 0.636 nan 8.290 nan 0.000 0.547 49 E N 1.697 121.953 120.200 0.094 0.000 2.164 49 E HA -0.313 4.037 4.350 -0.000 0.000 0.206 49 E C 1.557 178.192 176.600 0.059 0.000 1.032 49 E CA 1.367 57.827 56.400 0.099 0.000 0.832 49 E CB -0.108 29.708 29.700 0.192 0.000 0.742 49 E HN 0.567 nan 8.360 nan 0.000 0.460 50 R N 1.003 121.536 120.500 0.055 0.000 2.388 50 R HA 0.223 4.562 4.340 -0.000 0.000 0.247 50 R C 0.461 176.778 176.300 0.027 0.000 0.931 50 R CA -0.030 56.094 56.100 0.041 0.000 1.082 50 R CB 0.539 30.866 30.300 0.045 0.000 1.135 50 R HN 0.014 nan 8.270 nan 0.000 0.525 51 S N 0.439 116.148 115.700 0.015 0.000 2.573 51 S HA 0.118 4.588 4.470 -0.000 0.000 0.277 51 S C 0.155 174.760 174.600 0.008 0.000 1.346 51 S CA 0.219 58.421 58.200 0.002 0.000 1.034 51 S CB 0.750 63.930 63.200 -0.033 0.000 0.879 51 S HN 0.135 nan 8.310 nan 0.000 0.528 52 T N 2.059 116.619 114.554 0.011 0.000 2.864 52 T HA 0.291 4.641 4.350 -0.000 0.000 0.289 52 T C 0.957 175.666 174.700 0.015 0.000 1.082 52 T CA -0.381 61.728 62.100 0.014 0.000 1.009 52 T CB 1.340 70.219 68.868 0.019 0.000 1.234 52 T HN 0.809 nan 8.240 nan 0.000 0.526 53 D N 0.782 121.192 120.400 0.016 0.000 2.103 53 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 53 D C 1.755 178.069 176.300 0.023 0.000 0.997 53 D CA 2.492 56.503 54.000 0.019 0.000 0.833 53 D CB -0.805 40.006 40.800 0.018 0.000 0.961 53 D HN 0.651 nan 8.370 nan 0.000 0.447 54 T N -0.787 113.781 114.554 0.023 0.000 2.590 54 T HA -0.079 4.271 4.350 -0.000 0.000 0.257 54 T C 1.337 176.056 174.700 0.032 0.000 1.080 54 T CA 1.121 63.237 62.100 0.026 0.000 1.180 54 T CB -1.274 67.608 68.868 0.023 0.000 0.865 54 T HN 0.048 nan 8.240 nan 0.000 0.403 55 T N 4.430 119.003 114.554 0.031 0.000 2.727 55 T HA 0.350 4.700 4.350 -0.000 0.000 0.295 55 T C 0.058 174.781 174.700 0.038 0.000 0.915 55 T CA -0.724 61.399 62.100 0.038 0.000 1.066 55 T CB 0.387 69.276 68.868 0.034 0.000 0.891 55 T HN 0.461 nan 8.240 nan 0.000 0.516 56 K N 2.062 122.495 120.400 0.055 0.000 2.138 56 K HA 0.575 4.895 4.320 -0.000 0.000 0.263 56 K C -0.145 176.495 176.600 0.067 0.000 0.965 56 K CA -0.729 55.583 56.287 0.042 0.000 0.868 56 K CB 0.988 33.532 32.500 0.073 0.000 1.083 56 K HN 0.558 nan 8.250 nan 0.000 0.443 57 T N -0.470 114.067 114.554 -0.027 0.000 2.930 57 T HA 0.628 4.978 4.350 -0.000 0.000 0.290 57 T C -0.786 173.817 174.700 -0.162 0.000 1.052 57 T CA -0.681 61.437 62.100 0.030 0.000 1.017 57 T CB 1.094 69.981 68.868 0.032 0.000 1.137 57 T HN 0.703 nan 8.240 nan 0.000 0.511 58 H N -0.627 118.489 119.070 0.076 0.000 2.928 58 H HA 0.501 5.057 4.556 -0.000 0.000 0.371 58 H C -2.884 172.520 175.328 0.127 0.000 1.186 58 H CA -2.006 54.104 56.048 0.102 0.000 1.134 58 H CB 1.403 31.230 29.762 0.109 0.000 1.824 58 H HN 0.413 nan 8.280 nan 0.000 0.554 59 P HA -0.031 nan 4.420 nan 0.000 0.247 59 P C -0.810 176.667 177.300 0.295 0.000 1.147 59 P CA 0.715 63.970 63.100 0.258 0.000 0.964 59 P CB -0.082 31.763 31.700 0.242 0.000 0.944 60 T N 5.331 119.969 114.554 0.141 0.000 2.791 60 T HA 0.526 4.876 4.350 -0.000 0.000 0.288 60 T C 0.446 175.102 174.700 -0.072 0.000 0.999 60 T CA -0.511 61.626 62.100 0.062 0.000 0.952 60 T CB 0.256 69.155 68.868 0.052 0.000 0.938 60 T HN 0.182 nan 8.240 nan 0.000 0.444 61 I N 0.380 120.841 120.570 -0.181 0.000 2.437 61 I HA 0.623 4.793 4.170 -0.000 0.000 0.298 61 I C -0.050 175.927 176.117 -0.233 0.000 0.984 61 I CA -1.017 60.082 61.300 -0.335 0.000 1.214 61 I CB 1.513 39.113 38.000 -0.667 0.000 1.365 61 I HN 0.367 nan 8.210 nan 0.000 0.469 62 K N 7.588 127.850 120.400 -0.231 0.000 2.357 62 K HA 0.411 4.731 4.320 -0.000 0.000 0.251 62 K C -0.097 176.302 176.600 -0.335 0.000 1.069 62 K CA -0.592 55.583 56.287 -0.186 0.000 0.994 62 K CB 0.607 33.046 32.500 -0.101 0.000 1.411 62 K HN 0.879 nan 8.250 nan 0.000 0.450 63 I N 1.124 121.546 120.570 -0.247 0.000 3.184 63 I HA 0.233 4.403 4.170 -0.000 0.000 0.311 63 I C -0.079 175.987 176.117 -0.086 0.000 1.243 63 I CA -0.844 60.302 61.300 -0.257 0.000 1.393 63 I CB -0.441 37.445 38.000 -0.190 0.000 1.471 63 I HN 0.304 nan 8.210 nan 0.000 0.540 64 N N 2.979 121.645 118.700 -0.057 0.000 2.492 64 N HA 0.278 5.018 4.740 -0.000 0.000 0.262 64 N C 0.958 176.620 175.510 0.254 0.000 1.202 64 N CA 1.278 54.429 53.050 0.169 0.000 0.926 64 N CB 1.252 39.913 38.487 0.290 0.000 1.078 64 N HN 0.753 nan 8.380 nan 0.000 0.454 65 G N 1.197 110.119 108.800 0.204 0.000 2.155 65 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.130 65 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.130 65 G C -0.718 174.326 174.900 0.241 0.000 1.027 65 G CA 0.121 45.341 45.100 0.199 0.000 0.705 65 G HN 0.788 nan 8.290 nan 0.000 0.496 66 Y N -1.143 119.189 120.300 0.052 0.000 2.889 66 Y HA 0.448 4.998 4.550 -0.000 0.000 0.379 66 Y C 0.271 176.195 175.900 0.040 0.000 1.179 66 Y CA 0.313 58.437 58.100 0.039 0.000 1.178 66 Y CB 0.569 39.049 38.460 0.034 0.000 1.460 66 Y HN 0.334 nan 8.280 nan 0.000 0.472 67 T N 0.317 114.596 114.554 -0.457 0.000 3.419 67 T HA 0.256 4.606 4.350 -0.000 0.000 0.291 67 T C 0.508 175.083 174.700 -0.208 0.000 0.865 67 T CA 0.102 62.119 62.100 -0.138 0.000 0.861 67 T CB 0.140 68.941 68.868 -0.112 0.000 1.229 67 T HN 0.947 nan 8.240 nan 0.000 0.727 68 G N 3.122 111.496 108.800 -0.711 0.000 2.441 68 G HA2 0.455 4.415 3.960 -0.000 0.000 0.258 68 G HA3 0.455 4.415 3.960 -0.000 0.000 0.258 68 G C -1.891 173.175 174.900 0.278 0.000 1.487 68 G CA -0.552 44.424 45.100 -0.207 0.000 1.058 68 G HN 0.211 nan 8.290 nan 0.000 0.552 69 P HA 0.505 nan 4.420 nan 0.000 0.337 69 P C 0.123 177.560 177.300 0.229 0.000 1.340 69 P CA 0.637 63.868 63.100 0.219 0.000 0.764 69 P CB 0.641 32.419 31.700 0.130 0.000 1.718 70 G N -2.404 106.470 108.800 0.123 0.000 2.326 70 G HA2 0.191 4.151 3.960 -0.000 0.000 0.413 70 G HA3 0.191 4.151 3.960 -0.000 0.000 0.413 70 G C -1.123 173.815 174.900 0.063 0.000 1.444 70 G CA -0.706 44.427 45.100 0.055 0.000 1.002 70 G HN 0.525 nan 8.290 nan 0.000 0.649 71 T N -0.612 113.968 114.554 0.044 0.000 2.918 71 T HA 0.691 5.041 4.350 -0.000 0.000 0.283 71 T C -0.354 174.407 174.700 0.101 0.000 1.001 71 T CA -0.159 61.984 62.100 0.072 0.000 1.041 71 T CB 1.840 70.742 68.868 0.057 0.000 1.028 71 T HN 1.548 nan 8.240 nan 0.000 0.511 72 V N 2.173 122.193 119.914 0.177 0.000 2.623 72 V HA 0.763 4.883 4.120 -0.000 0.000 0.304 72 V C -1.376 174.941 176.094 0.371 0.000 1.054 72 V CA -0.892 61.571 62.300 0.272 0.000 0.882 72 V CB 1.860 33.924 31.823 0.401 0.000 1.002 72 V HN 0.767 nan 8.190 nan 0.000 0.424 73 R N 6.856 127.533 120.500 0.295 0.000 2.435 73 R HA 0.638 4.978 4.340 -0.000 0.000 0.308 73 R C -1.461 174.965 176.300 0.209 0.000 0.975 73 R CA -0.488 55.797 56.100 0.309 0.000 0.867 73 R CB 1.044 31.436 30.300 0.153 0.000 1.171 73 R HN 0.629 nan 8.270 nan 0.000 0.470 74 I N 2.746 123.457 120.570 0.235 0.000 2.339 74 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 74 I C -0.074 176.015 176.117 -0.046 0.000 0.994 74 I CA -0.419 60.822 61.300 -0.099 0.000 1.191 74 I CB 1.283 39.002 38.000 -0.467 0.000 1.343 74 I HN 0.527 nan 8.210 nan 0.000 0.458 75 S N 6.067 121.669 115.700 -0.164 0.000 2.607 75 S HA 0.677 5.147 4.470 -0.000 0.000 0.303 75 S C -0.334 174.171 174.600 -0.157 0.000 1.086 75 S CA -0.625 57.513 58.200 -0.103 0.000 0.995 75 S CB 2.276 65.415 63.200 -0.100 0.000 1.084 75 S HN 0.422 nan 8.310 nan 0.000 0.507 76 L N 3.297 124.473 121.223 -0.079 0.000 2.282 76 L HA 0.677 5.017 4.340 -0.000 0.000 0.288 76 L C -0.534 176.340 176.870 0.006 0.000 1.033 76 L CA -0.503 54.287 54.840 -0.082 0.000 0.807 76 L CB 1.188 43.204 42.059 -0.072 0.000 1.209 76 L HN 0.531 nan 8.230 nan 0.000 0.423 77 V N -0.266 119.663 119.914 0.025 0.000 3.158 77 V HA 0.627 4.747 4.120 -0.000 0.000 0.311 77 V C 0.103 176.296 176.094 0.165 0.000 1.181 77 V CA -0.797 61.581 62.300 0.130 0.000 1.054 77 V CB 1.628 33.559 31.823 0.181 0.000 1.085 77 V HN 0.670 nan 8.190 nan 0.000 0.446 78 T N 0.517 115.195 114.554 0.206 0.000 2.802 78 T HA 0.191 4.541 4.350 -0.000 0.000 0.305 78 T C 0.909 175.687 174.700 0.130 0.000 1.053 78 T CA 0.477 62.686 62.100 0.182 0.000 1.058 78 T CB 0.907 69.797 68.868 0.038 0.000 0.988 78 T HN 1.047 nan 8.240 nan 0.000 0.539 79 K N 0.439 120.860 120.400 0.035 0.000 1.991 79 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 79 K C 0.083 176.665 176.600 -0.029 0.000 1.045 79 K CA 1.064 57.363 56.287 0.021 0.000 0.937 79 K CB -0.060 32.404 32.500 -0.060 0.000 0.720 79 K HN 0.532 nan 8.250 nan 0.000 0.438 80 D N 0.972 121.253 120.400 -0.199 0.000 2.339 80 D HA 0.075 4.715 4.640 -0.000 0.000 0.245 80 D C -1.739 174.108 176.300 -0.754 0.000 1.115 80 D CA -1.881 51.923 54.000 -0.327 0.000 0.917 80 D CB 0.692 41.369 40.800 -0.206 0.000 1.192 80 D HN -0.045 nan 8.370 nan 0.000 0.428 81 P HA -0.222 nan 4.420 nan 0.000 0.224 81 P C -1.931 175.029 177.300 -0.567 0.000 1.031 81 P CA 2.056 64.862 63.100 -0.490 0.000 1.031 81 P CB -0.901 30.666 31.700 -0.221 0.000 0.742 82 P HA 0.061 nan 4.420 nan 0.000 0.256 82 P C -0.928 176.145 177.300 -0.377 0.000 1.688 82 P CA 0.250 63.166 63.100 -0.305 0.000 1.162 82 P CB -1.015 30.562 31.700 -0.205 0.000 1.870 83 H N 2.146 121.012 119.070 -0.340 0.000 3.596 83 H HA 0.050 4.606 4.556 -0.000 0.000 0.231 83 H C 0.901 176.169 175.328 -0.099 0.000 1.234 83 H CA 0.460 56.318 56.048 -0.318 0.000 1.498 83 H CB -0.340 29.017 29.762 -0.676 0.000 1.668 83 H HN 0.169 nan 8.280 nan 0.000 0.555 84 R N 3.967 124.462 120.500 -0.008 0.000 2.560 84 R HA 0.208 4.548 4.340 -0.000 0.000 0.270 84 R C -2.293 174.083 176.300 0.126 0.000 1.074 84 R CA -1.937 54.198 56.100 0.059 0.000 1.140 84 R CB 0.269 30.569 30.300 0.001 0.000 1.073 84 R HN 0.380 nan 8.270 nan 0.000 0.527 85 P HA -0.009 nan 4.420 nan 0.000 0.282 85 P C -0.826 176.523 177.300 0.082 0.000 1.262 85 P CA 0.188 63.339 63.100 0.085 0.000 0.773 85 P CB 0.632 32.343 31.700 0.018 0.000 0.879 86 H N 5.226 124.297 119.070 0.002 0.000 2.771 86 H HA 0.056 4.612 4.556 -0.000 0.000 0.364 86 H C -1.407 173.814 175.328 -0.177 0.000 1.133 86 H CA -0.896 55.108 56.048 -0.074 0.000 1.423 86 H CB 0.716 30.404 29.762 -0.124 0.000 1.425 86 H HN 0.246 nan 8.280 nan 0.000 0.606 87 P HA -0.044 nan 4.420 nan 0.000 0.229 87 P C -0.294 176.994 177.300 -0.020 0.000 1.160 87 P CA 0.757 63.685 63.100 -0.288 0.000 0.777 87 P CB 0.161 31.579 31.700 -0.469 0.000 0.814 88 H N 0.830 119.984 119.070 0.141 0.000 2.899 88 H HA 0.169 4.725 4.556 -0.000 0.000 0.303 88 H C 0.757 176.068 175.328 -0.028 0.000 1.042 88 H CA -0.154 55.905 56.048 0.017 0.000 1.479 88 H CB -0.209 29.499 29.762 -0.089 0.000 1.493 88 H HN 0.122 nan 8.280 nan 0.000 0.534 89 E N 1.203 121.460 120.200 0.094 0.000 2.416 89 E HA 0.175 4.525 4.350 -0.000 0.000 0.254 89 E C -0.314 176.293 176.600 0.012 0.000 1.241 89 E CA -0.394 56.037 56.400 0.051 0.000 0.969 89 E CB 0.558 30.279 29.700 0.035 0.000 0.999 89 E HN 0.265 nan 8.360 nan 0.000 0.481 90 L N 1.601 122.834 121.223 0.018 0.000 2.372 90 L HA 0.350 4.690 4.340 -0.000 0.000 0.273 90 L C -1.265 175.609 176.870 0.007 0.000 0.989 90 L CA -0.749 54.091 54.840 -0.001 0.000 0.841 90 L CB 1.224 43.299 42.059 0.025 0.000 1.225 90 L HN 0.369 nan 8.230 nan 0.000 0.414 91 V N 2.402 122.316 119.914 -0.000 0.000 2.732 91 V HA 1.129 5.249 4.120 -0.000 0.000 0.310 91 V C 0.258 176.370 176.094 0.031 0.000 1.053 91 V CA 0.348 62.651 62.300 0.006 0.000 0.957 91 V CB 0.990 32.813 31.823 0.001 0.000 1.018 91 V HN 1.060 nan 8.190 nan 0.000 0.452 92 G N 2.083 110.899 108.800 0.028 0.000 2.339 92 G HA2 0.125 4.085 3.960 -0.000 0.000 0.275 92 G HA3 0.125 4.085 3.960 -0.000 0.000 0.275 92 G C -1.056 173.865 174.900 0.035 0.000 1.323 92 G CA -0.454 44.676 45.100 0.050 0.000 0.927 92 G HN 1.020 nan 8.290 nan 0.000 0.486 93 K N 0.589 121.024 120.400 0.059 0.000 2.322 93 K HA 0.424 4.744 4.320 -0.000 0.000 0.283 93 K C 0.141 176.741 176.600 0.000 0.000 1.042 93 K CA 0.769 57.074 56.287 0.030 0.000 0.958 93 K CB 0.243 32.771 32.500 0.047 0.000 0.984 93 K HN 0.509 nan 8.250 nan 0.000 0.473 94 D N 0.888 121.232 120.400 -0.093 0.000 2.837 94 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 94 D C -0.544 175.540 176.300 -0.360 0.000 1.033 94 D CA 0.915 54.773 54.000 -0.237 0.000 1.021 94 D CB -1.904 38.703 40.800 -0.321 0.000 1.101 94 D HN 0.463 nan 8.370 nan 0.000 0.431 95 C N 1.809 120.984 119.300 -0.208 0.000 2.576 95 C HA 0.506 4.966 4.460 -0.000 0.000 0.401 95 C C 1.064 175.882 174.990 -0.286 0.000 1.314 95 C CA -0.475 58.419 59.018 -0.206 0.000 1.855 95 C CB -0.033 27.688 27.740 -0.030 0.000 2.537 95 C HN 0.152 nan 8.230 nan 0.000 0.578 96 R N 1.807 121.996 120.500 -0.518 0.000 2.803 96 R HA 0.221 4.561 4.340 -0.000 0.000 0.276 96 R C 0.445 176.372 176.300 -0.620 0.000 0.978 96 R CA -0.449 55.338 56.100 -0.522 0.000 0.939 96 R CB 0.806 30.811 30.300 -0.492 0.000 1.179 96 R HN 0.802 nan 8.270 nan 0.000 0.472 97 D N 1.078 121.338 120.400 -0.234 0.000 3.028 97 D HA -0.225 4.415 4.640 -0.000 0.000 0.218 97 D C 0.338 176.695 176.300 0.095 0.000 1.190 97 D CA 2.372 56.365 54.000 -0.012 0.000 0.875 97 D CB -0.558 40.338 40.800 0.160 0.000 1.080 97 D HN 0.946 nan 8.370 nan 0.000 0.390 98 G N -2.223 106.589 108.800 0.020 0.000 2.148 98 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.120 98 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.120 98 G C -0.005 175.045 174.900 0.249 0.000 1.034 98 G CA 0.433 45.610 45.100 0.129 0.000 0.710 98 G HN 0.676 nan 8.290 nan 0.000 0.495 99 Y N -2.581 117.728 120.300 0.015 0.000 2.834 99 Y HA 0.823 5.373 4.550 -0.000 0.000 0.243 99 Y C -0.826 175.142 175.900 0.113 0.000 2.093 99 Y CA -2.212 55.911 58.100 0.037 0.000 0.995 99 Y CB 0.451 38.922 38.460 0.019 0.000 2.799 99 Y HN 0.653 nan 8.280 nan 0.000 0.352 100 Y N 0.658 120.997 120.300 0.064 0.000 2.571 100 Y HA 0.630 5.180 4.550 -0.000 0.000 0.341 100 Y C -1.664 174.309 175.900 0.122 0.000 1.076 100 Y CA -1.263 56.830 58.100 -0.012 0.000 1.029 100 Y CB 2.498 40.983 38.460 0.041 0.000 1.308 100 Y HN 0.739 nan 8.280 nan 0.000 0.461 101 E N 3.686 123.653 120.200 -0.389 0.000 2.716 101 E HA 0.579 4.929 4.350 -0.000 0.000 0.379 101 E C -1.797 174.622 176.600 -0.301 0.000 0.969 101 E CA 0.207 56.554 56.400 -0.088 0.000 0.735 101 E CB 0.220 29.968 29.700 0.079 0.000 1.498 101 E HN 0.917 nan 8.360 nan 0.000 0.395 102 A N 3.586 126.312 122.820 -0.157 0.000 2.970 102 A HA 0.706 5.026 4.320 -0.000 0.000 0.197 102 A C -0.516 177.110 177.584 0.069 0.000 1.411 102 A CA -0.085 51.901 52.037 -0.085 0.000 1.518 102 A CB 0.809 19.766 19.000 -0.071 0.000 1.658 102 A HN 0.515 nan 8.150 nan 0.000 0.539 103 D N -1.739 118.737 120.400 0.127 0.000 2.622 103 D HA 0.514 5.154 4.640 -0.000 0.000 0.255 103 D C -1.812 174.577 176.300 0.148 0.000 1.246 103 D CA -0.274 53.794 54.000 0.114 0.000 0.795 103 D CB 1.711 42.548 40.800 0.062 0.000 1.369 103 D HN 0.123 nan 8.370 nan 0.000 0.425 104 L N 0.493 121.808 121.223 0.153 0.000 2.365 104 L HA 0.595 4.935 4.340 -0.000 0.000 0.267 104 L C 0.061 176.995 176.870 0.106 0.000 1.033 104 L CA -0.567 54.415 54.840 0.236 0.000 0.802 104 L CB 1.257 43.497 42.059 0.301 0.000 1.267 104 L HN 0.477 nan 8.230 nan 0.000 0.457 105 C N 0.338 119.618 119.300 -0.033 0.000 2.779 105 C HA 0.507 4.967 4.460 -0.000 0.000 0.314 105 C C -1.371 173.527 174.990 -0.154 0.000 1.231 105 C CA -0.646 58.289 59.018 -0.137 0.000 1.652 105 C CB 2.226 29.835 27.740 -0.218 0.000 2.198 105 C HN 0.651 nan 8.230 nan 0.000 0.483 106 P HA -0.130 nan 4.420 nan 0.000 0.205 106 P C 1.060 178.301 177.300 -0.099 0.000 1.203 106 P CA 1.271 64.324 63.100 -0.078 0.000 0.926 106 P CB 0.069 31.732 31.700 -0.061 0.000 0.767 107 D N -1.035 119.304 120.400 -0.102 0.000 2.389 107 D HA -0.124 4.516 4.640 -0.000 0.000 0.221 107 D C 0.430 176.655 176.300 -0.125 0.000 0.974 107 D CA 0.596 54.542 54.000 -0.091 0.000 0.923 107 D CB -0.322 40.431 40.800 -0.078 0.000 0.892 107 D HN -0.134 nan 8.370 nan 0.000 0.518 108 R N -0.643 119.721 120.500 -0.227 0.000 2.221 108 R HA 0.332 4.672 4.340 -0.000 0.000 0.327 108 R C 0.330 176.495 176.300 -0.224 0.000 1.033 108 R CA -0.100 55.751 56.100 -0.414 0.000 0.887 108 R CB 0.877 30.601 30.300 -0.961 0.000 1.057 108 R HN -0.196 nan 8.270 nan 0.000 0.455 109 S N 3.223 118.947 115.700 0.039 0.000 2.820 109 S HA 0.219 4.689 4.470 -0.000 0.000 0.265 109 S C -0.173 174.543 174.600 0.194 0.000 1.043 109 S CA -0.393 57.922 58.200 0.191 0.000 1.245 109 S CB 0.221 63.474 63.200 0.089 0.000 1.187 109 S HN 0.592 nan 8.310 nan 0.000 0.673 110 I N 0.334 121.050 120.570 0.243 0.000 2.857 110 I HA 0.440 4.610 4.170 -0.000 0.000 0.314 110 I C -0.395 175.817 176.117 0.158 0.000 1.527 110 I CA -0.762 60.617 61.300 0.132 0.000 0.786 110 I CB -0.375 37.653 38.000 0.047 0.000 2.127 110 I HN 0.079 nan 8.210 nan 0.000 0.596 111 H N 0.813 119.815 119.070 -0.115 0.000 2.745 111 H HA 0.514 5.070 4.556 -0.000 0.000 0.373 111 H C -0.052 175.150 175.328 -0.211 0.000 1.226 111 H CA -0.499 55.439 56.048 -0.184 0.000 1.435 111 H CB 1.328 30.935 29.762 -0.258 0.000 1.461 111 H HN 0.439 nan 8.280 nan 0.000 0.616 112 S N 0.363 115.969 115.700 -0.157 0.000 2.599 112 S HA 0.495 4.965 4.470 -0.000 0.000 0.287 112 S C -1.604 172.794 174.600 -0.337 0.000 1.105 112 S CA -0.817 57.318 58.200 -0.107 0.000 0.899 112 S CB 0.735 63.946 63.200 0.018 0.000 1.100 112 S HN 0.414 nan 8.310 nan 0.000 0.482 113 F N 1.854 121.821 119.950 0.028 0.000 2.467 113 F HA 0.501 5.028 4.527 -0.000 0.000 0.336 113 F C 0.701 176.522 175.800 0.035 0.000 1.123 113 F CA -0.481 57.532 58.000 0.022 0.000 0.964 113 F CB 1.824 40.811 39.000 -0.021 0.000 1.136 113 F HN 0.533 nan 8.300 nan 0.000 0.447 114 Q N 2.190 122.024 119.800 0.056 0.000 2.217 114 Q HA 0.258 4.598 4.340 -0.000 0.000 0.340 114 Q C -0.356 175.649 176.000 0.008 0.000 0.893 114 Q CA -0.181 55.502 55.803 -0.199 0.000 1.142 114 Q CB 0.549 28.929 28.738 -0.596 0.000 1.288 114 Q HN 0.518 nan 8.270 nan 0.000 0.426 115 N N 1.387 120.180 118.700 0.155 0.000 2.968 115 N HA 0.136 4.876 4.740 -0.000 0.000 0.192 115 N C -2.197 173.413 175.510 0.167 0.000 1.357 115 N CA -0.016 53.119 53.050 0.142 0.000 1.069 115 N CB 0.701 39.252 38.487 0.106 0.000 1.596 115 N HN 0.179 nan 8.380 nan 0.000 0.588 116 L N -1.068 120.245 121.223 0.149 0.000 2.588 116 L HA 0.904 5.244 4.340 -0.000 0.000 0.263 116 L C 0.002 176.905 176.870 0.055 0.000 0.935 116 L CA -1.140 53.763 54.840 0.106 0.000 0.891 116 L CB 1.241 43.365 42.059 0.107 0.000 1.318 116 L HN 0.066 nan 8.230 nan 0.000 0.409 117 G N 2.465 111.278 108.800 0.022 0.000 2.481 117 G HA2 0.720 4.680 3.960 -0.000 0.000 0.315 117 G HA3 0.720 4.680 3.960 -0.000 0.000 0.315 117 G C -0.819 174.033 174.900 -0.080 0.000 1.231 117 G CA -0.806 44.286 45.100 -0.013 0.000 0.968 117 G HN 0.495 nan 8.290 nan 0.000 0.482 118 I N 1.510 121.983 120.570 -0.161 0.000 2.329 118 I HA 0.132 4.302 4.170 -0.000 0.000 0.295 118 I C 0.469 176.409 176.117 -0.295 0.000 1.109 118 I CA -0.053 61.049 61.300 -0.330 0.000 1.297 118 I CB 0.248 37.806 38.000 -0.737 0.000 1.433 118 I HN 0.364 nan 8.210 nan 0.000 0.509 119 Q N 5.003 124.682 119.800 -0.201 0.000 2.337 119 Q HA 0.221 4.561 4.340 -0.000 0.000 0.255 119 Q C 0.009 175.833 176.000 -0.294 0.000 0.997 119 Q CA -0.423 55.279 55.803 -0.168 0.000 0.925 119 Q CB 1.512 30.211 28.738 -0.065 0.000 1.212 119 Q HN 0.806 nan 8.270 nan 0.000 0.436 120 C N 1.002 120.001 119.300 -0.501 0.000 2.656 120 C HA 0.651 5.111 4.460 -0.000 0.000 0.391 120 C C 0.843 175.641 174.990 -0.320 0.000 1.300 120 C CA -1.003 57.511 59.018 -0.839 0.000 2.302 120 C CB -0.463 26.760 27.740 -0.861 0.000 2.655 120 C HN 0.590 nan 8.230 nan 0.000 0.656 121 V N -0.554 119.367 119.914 0.012 0.000 2.881 121 V HA 0.601 4.721 4.120 -0.000 0.000 0.316 121 V C -0.298 175.849 176.094 0.088 0.000 1.070 121 V CA -0.973 61.377 62.300 0.084 0.000 0.976 121 V CB 0.928 32.833 31.823 0.137 0.000 1.038 121 V HN 0.925 nan 8.190 nan 0.000 0.446 122 K N 0.923 121.400 120.400 0.128 0.000 2.205 122 K HA 0.305 4.625 4.320 -0.000 0.000 0.279 122 K C 0.503 177.164 176.600 0.102 0.000 1.027 122 K CA -0.674 55.712 56.287 0.165 0.000 0.932 122 K CB 1.275 33.880 32.500 0.176 0.000 1.032 122 K HN 0.670 nan 8.250 nan 0.000 0.466 123 K N 2.608 123.069 120.400 0.101 0.000 2.293 123 K HA -0.212 4.108 4.320 -0.000 0.000 0.204 123 K C 1.823 178.448 176.600 0.041 0.000 1.045 123 K CA 1.518 57.843 56.287 0.063 0.000 0.933 123 K CB -0.099 32.440 32.500 0.065 0.000 0.736 123 K HN 0.493 nan 8.250 nan 0.000 0.463 124 R N 0.043 120.573 120.500 0.049 0.000 2.090 124 R HA -0.066 4.274 4.340 -0.000 0.000 0.228 124 R C 0.055 176.369 176.300 0.023 0.000 1.110 124 R CA 1.710 57.830 56.100 0.033 0.000 0.973 124 R CB 0.066 30.389 30.300 0.038 0.000 0.869 124 R HN 0.106 nan 8.270 nan 0.000 0.440 125 D N 1.125 121.543 120.400 0.029 0.000 2.561 125 D HA -0.005 4.635 4.640 -0.000 0.000 0.232 125 D C 1.094 177.388 176.300 -0.011 0.000 1.198 125 D CA -0.088 53.921 54.000 0.014 0.000 0.826 125 D CB 0.681 41.499 40.800 0.030 0.000 0.992 125 D HN 0.162 nan 8.370 nan 0.000 0.490 126 L N 1.030 122.237 121.223 -0.027 0.000 2.007 126 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 126 L C 2.196 178.992 176.870 -0.123 0.000 1.073 126 L CA 1.790 56.579 54.840 -0.084 0.000 0.744 126 L CB -0.355 41.657 42.059 -0.079 0.000 0.898 126 L HN 0.164 nan 8.230 nan 0.000 0.435 127 E N -0.995 119.156 120.200 -0.082 0.000 2.077 127 E HA -0.309 4.041 4.350 -0.000 0.000 0.193 127 E C 1.964 178.523 176.600 -0.069 0.000 0.989 127 E CA 1.066 57.420 56.400 -0.078 0.000 0.800 127 E CB -0.596 29.080 29.700 -0.039 0.000 0.746 127 E HN 0.445 nan 8.360 nan 0.000 0.452 128 Q N 0.485 120.257 119.800 -0.046 0.000 2.364 128 Q HA -0.095 4.245 4.340 -0.000 0.000 0.209 128 Q C 1.810 177.786 176.000 -0.040 0.000 0.977 128 Q CA 1.313 57.097 55.803 -0.032 0.000 0.885 128 Q CB 0.056 28.785 28.738 -0.015 0.000 0.941 128 Q HN 0.474 nan 8.270 nan 0.000 0.464 129 A N 0.296 123.075 122.820 -0.067 0.000 1.943 129 A HA -0.022 4.298 4.320 -0.000 0.000 0.213 129 A C 1.930 179.448 177.584 -0.111 0.000 1.181 129 A CA 0.185 52.177 52.037 -0.075 0.000 0.653 129 A CB -0.251 18.697 19.000 -0.087 0.000 0.833 129 A HN 0.377 nan 8.150 nan 0.000 0.451 130 I N 0.516 120.987 120.570 -0.164 0.000 2.163 130 I HA -0.157 4.012 4.170 -0.000 0.000 0.240 130 I C 2.283 178.349 176.117 -0.085 0.000 1.081 130 I CA 1.896 63.093 61.300 -0.171 0.000 1.353 130 I CB -0.892 36.986 38.000 -0.203 0.000 1.054 130 I HN 0.276 nan 8.210 nan 0.000 0.407 131 S N 0.306 115.968 115.700 -0.062 0.000 2.372 131 S HA -0.308 4.162 4.470 -0.000 0.000 0.227 131 S C 1.719 176.302 174.600 -0.029 0.000 1.044 131 S CA 1.528 59.707 58.200 -0.036 0.000 1.050 131 S CB -0.497 62.687 63.200 -0.026 0.000 0.901 131 S HN 0.551 nan 8.310 nan 0.000 0.447 132 Q N -0.114 119.671 119.800 -0.025 0.000 2.594 132 Q HA -0.009 4.330 4.340 -0.000 0.000 0.219 132 Q C 1.580 177.575 176.000 -0.007 0.000 0.980 132 Q CA 0.540 56.340 55.803 -0.005 0.000 0.962 132 Q CB 0.112 28.854 28.738 0.007 0.000 0.987 132 Q HN 0.125 nan 8.270 nan 0.000 0.553 133 R N -1.150 119.328 120.500 -0.036 0.000 2.243 133 R HA 0.265 4.605 4.340 -0.000 0.000 0.193 133 R C 1.634 177.893 176.300 -0.068 0.000 0.933 133 R CA 0.500 56.566 56.100 -0.057 0.000 1.105 133 R CB 0.084 30.347 30.300 -0.062 0.000 1.169 133 R HN 0.226 nan 8.270 nan 0.000 0.599 134 I N 0.478 121.019 120.570 -0.049 0.000 2.133 134 I HA -0.233 3.937 4.170 -0.000 0.000 0.238 134 I C 1.896 177.988 176.117 -0.042 0.000 1.074 134 I CA 1.069 62.344 61.300 -0.043 0.000 1.342 134 I CB -0.290 37.695 38.000 -0.026 0.000 1.053 134 I HN 0.084 nan 8.210 nan 0.000 0.404 135 Q N 0.293 120.076 119.800 -0.028 0.000 2.029 135 Q HA -0.245 4.095 4.340 -0.000 0.000 0.209 135 Q C 2.078 178.064 176.000 -0.022 0.000 0.999 135 Q CA 2.208 58.001 55.803 -0.018 0.000 0.857 135 Q CB -0.857 27.878 28.738 -0.005 0.000 0.926 135 Q HN 0.328 nan 8.270 nan 0.000 0.415 136 T N -0.049 114.490 114.554 -0.025 0.000 3.509 136 T HA 0.042 4.392 4.350 -0.000 0.000 0.250 136 T C -0.658 173.958 174.700 -0.140 0.000 1.076 136 T CA 0.168 62.248 62.100 -0.034 0.000 0.966 136 T CB -1.305 67.590 68.868 0.045 0.000 1.046 136 T HN 0.512 nan 8.240 nan 0.000 0.591 137 N N 2.587 121.219 118.700 -0.113 0.000 2.696 137 N HA -0.185 4.555 4.740 -0.000 0.000 0.271 137 N C -0.854 174.513 175.510 -0.239 0.000 0.997 137 N CA 0.193 53.158 53.050 -0.140 0.000 0.801 137 N CB -0.698 37.726 38.487 -0.105 0.000 0.913 137 N HN 0.302 nan 8.380 nan 0.000 0.557 138 N N 1.453 120.004 118.700 -0.247 0.000 2.609 138 N HA 0.284 5.024 4.740 -0.000 0.000 0.234 138 N C -1.307 174.082 175.510 -0.202 0.000 1.001 138 N CA -0.395 52.469 53.050 -0.311 0.000 0.926 138 N CB 0.440 38.744 38.487 -0.305 0.000 1.130 138 N HN 0.386 nan 8.380 nan 0.000 0.510 139 N N 4.491 123.052 118.700 -0.230 0.000 2.976 139 N HA 0.302 5.042 4.740 -0.000 0.000 0.220 139 N C -2.258 173.064 175.510 -0.315 0.000 1.428 139 N CA -1.007 51.926 53.050 -0.195 0.000 0.748 139 N CB 1.144 39.535 38.487 -0.160 0.000 1.484 139 N HN 0.170 nan 8.380 nan 0.000 0.578 140 P HA -0.118 nan 4.420 nan 0.000 0.212 140 P C 0.481 177.505 177.300 -0.460 0.000 1.174 140 P CA 1.655 64.507 63.100 -0.413 0.000 0.934 140 P CB 0.024 31.471 31.700 -0.421 0.000 0.791 141 F N -3.748 116.186 119.950 -0.028 0.000 2.693 141 F HA 0.145 4.672 4.527 -0.000 0.000 0.303 141 F C 0.487 176.439 175.800 0.253 0.000 1.143 141 F CA -0.037 58.054 58.000 0.151 0.000 1.389 141 F CB -1.748 37.318 39.000 0.109 0.000 1.060 141 F HN 0.076 nan 8.300 nan 0.000 0.535 142 H N -2.079 117.056 119.070 0.108 0.000 2.741 142 H HA -0.144 4.412 4.556 -0.000 0.000 0.305 142 H C 0.028 175.397 175.328 0.069 0.000 1.169 142 H CA -0.082 56.002 56.048 0.059 0.000 1.144 142 H CB -2.242 27.540 29.762 0.033 0.000 1.397 142 H HN 0.053 nan 8.280 nan 0.000 0.409 143 V N 2.577 122.584 119.914 0.154 0.000 2.493 143 V HA 0.055 4.175 4.120 -0.000 0.000 0.292 143 V C -1.143 174.986 176.094 0.060 0.000 1.016 143 V CA -0.791 61.566 62.300 0.096 0.000 1.097 143 V CB 0.540 32.402 31.823 0.065 0.000 0.947 143 V HN 0.243 nan 8.190 nan 0.000 0.479 144 P HA 0.070 nan 4.420 nan 0.000 0.268 144 P C 0.889 178.199 177.300 0.017 0.000 1.208 144 P CA -0.241 62.877 63.100 0.030 0.000 0.777 144 P CB 0.901 32.613 31.700 0.021 0.000 0.875 145 I N 1.801 122.379 120.570 0.014 0.000 2.118 145 I HA -0.248 3.922 4.170 -0.000 0.000 0.241 145 I C 2.416 178.538 176.117 0.008 0.000 1.070 145 I CA 1.698 63.005 61.300 0.011 0.000 1.327 145 I CB -1.243 36.761 38.000 0.007 0.000 1.034 145 I HN 0.538 nan 8.210 nan 0.000 0.405 146 E N 0.245 120.446 120.200 0.003 0.000 2.396 146 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 146 E C 1.711 178.304 176.600 -0.012 0.000 1.023 146 E CA 0.932 57.331 56.400 -0.003 0.000 0.857 146 E CB -0.014 29.682 29.700 -0.006 0.000 0.775 146 E HN 0.565 nan 8.360 nan 0.000 0.525 147 E N -0.167 120.024 120.200 -0.015 0.000 2.501 147 E HA 0.016 4.366 4.350 -0.000 0.000 0.201 147 E C 0.337 176.909 176.600 -0.048 0.000 1.016 147 E CA -0.129 56.247 56.400 -0.040 0.000 0.920 147 E CB 0.459 30.134 29.700 -0.043 0.000 1.023 147 E HN 0.090 nan 8.360 nan 0.000 0.474 148 Q N 0.898 120.699 119.800 0.003 0.000 2.490 148 Q HA 0.248 4.588 4.340 -0.000 0.000 0.397 148 Q C -0.871 175.219 176.000 0.150 0.000 0.937 148 Q CA -0.188 55.659 55.803 0.074 0.000 1.108 148 Q CB 0.352 29.132 28.738 0.070 0.000 1.336 148 Q HN 0.002 nan 8.270 nan 0.000 0.410 149 R N -1.747 118.820 120.500 0.112 0.000 2.810 149 R HA 0.786 5.126 4.340 -0.000 0.000 0.266 149 R C -0.178 176.203 176.300 0.134 0.000 1.061 149 R CA -0.432 55.758 56.100 0.149 0.000 0.943 149 R CB 1.102 31.436 30.300 0.056 0.000 1.237 149 R HN 0.323 nan 8.270 nan 0.000 0.459 150 G N 0.679 109.555 108.800 0.127 0.000 2.542 150 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.235 150 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.235 150 G C -1.252 173.740 174.900 0.153 0.000 1.286 150 G CA -0.281 44.863 45.100 0.073 0.000 0.904 150 G HN 0.528 nan 8.290 nan 0.000 0.577 151 D N 0.349 120.776 120.400 0.046 0.000 2.304 151 D HA 0.614 5.254 4.640 -0.000 0.000 0.250 151 D C -0.481 175.832 176.300 0.021 0.000 1.107 151 D CA 0.613 54.657 54.000 0.073 0.000 0.885 151 D CB 0.668 41.471 40.800 0.005 0.000 1.192 151 D HN 0.329 nan 8.370 nan 0.000 0.436 152 Y N 0.366 120.603 120.300 -0.105 0.000 2.477 152 Y HA 0.162 4.712 4.550 -0.000 0.000 0.347 152 Y C 0.071 175.918 175.900 -0.089 0.000 0.981 152 Y CA -1.244 56.763 58.100 -0.155 0.000 1.033 152 Y CB 1.457 39.735 38.460 -0.304 0.000 1.245 152 Y HN 0.144 nan 8.280 nan 0.000 0.455 153 D N 2.965 123.428 120.400 0.105 0.000 2.359 153 D HA 0.089 4.729 4.640 -0.000 0.000 0.250 153 D C 0.453 176.916 176.300 0.272 0.000 1.264 153 D CA 0.081 54.162 54.000 0.135 0.000 0.911 153 D CB 0.739 41.591 40.800 0.088 0.000 1.056 153 D HN 0.374 nan 8.370 nan 0.000 0.499 154 L N 3.544 124.904 121.223 0.229 0.000 2.376 154 L HA -0.031 4.309 4.340 -0.000 0.000 0.219 154 L C 1.566 178.682 176.870 0.410 0.000 1.133 154 L CA 0.682 55.733 54.840 0.351 0.000 0.816 154 L CB -1.101 41.130 42.059 0.285 0.000 0.933 154 L HN 0.439 nan 8.230 nan 0.000 0.449 155 N N 0.179 119.004 118.700 0.208 0.000 2.457 155 N HA 0.075 4.815 4.740 -0.000 0.000 0.180 155 N C 0.709 176.259 175.510 0.067 0.000 1.050 155 N CA 0.591 53.690 53.050 0.082 0.000 0.906 155 N CB 0.622 39.131 38.487 0.036 0.000 0.968 155 N HN 0.292 nan 8.380 nan 0.000 0.445 156 A N -0.091 122.756 122.820 0.045 0.000 2.515 156 A HA 0.762 5.082 4.320 -0.000 0.000 0.296 156 A C -0.405 177.038 177.584 -0.236 0.000 1.094 156 A CA -0.568 51.353 52.037 -0.193 0.000 0.718 156 A CB 1.579 20.228 19.000 -0.586 0.000 1.307 156 A HN -0.040 nan 8.150 nan 0.000 0.408 157 V N -2.022 117.716 119.914 -0.293 0.000 3.230 157 V HA 0.885 5.005 4.120 -0.000 0.000 0.302 157 V C -0.950 175.033 176.094 -0.185 0.000 1.421 157 V CA -1.181 60.948 62.300 -0.285 0.000 1.065 157 V CB 1.628 33.197 31.823 -0.423 0.000 1.097 157 V HN 1.077 nan 8.190 nan 0.000 0.460 158 R N 0.043 120.467 120.500 -0.126 0.000 2.668 158 R HA 0.736 5.076 4.340 -0.000 0.000 0.272 158 R C -1.643 174.569 176.300 -0.146 0.000 1.019 158 R CA -0.767 55.278 56.100 -0.092 0.000 0.894 158 R CB 2.375 32.652 30.300 -0.037 0.000 1.228 158 R HN 0.728 nan 8.270 nan 0.000 0.460 159 L N 1.163 122.258 121.223 -0.213 0.000 2.312 159 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 159 L C -0.379 176.162 176.870 -0.548 0.000 1.070 159 L CA -0.789 53.804 54.840 -0.412 0.000 0.805 159 L CB 1.644 43.386 42.059 -0.528 0.000 1.174 159 L HN 0.585 nan 8.230 nan 0.000 0.434 160 C N 3.832 122.774 119.300 -0.596 0.000 2.396 160 C HA 0.594 5.054 4.460 -0.000 0.000 0.321 160 C C -0.310 174.302 174.990 -0.630 0.000 1.233 160 C CA -0.753 57.967 59.018 -0.498 0.000 1.440 160 C CB 0.095 27.710 27.740 -0.209 0.000 2.110 160 C HN 0.546 nan 8.230 nan 0.000 0.473 161 F N 3.830 123.679 119.950 -0.169 0.000 2.385 161 F HA 0.504 5.031 4.527 -0.000 0.000 0.336 161 F C 0.821 176.526 175.800 -0.159 0.000 1.100 161 F CA -0.147 57.746 58.000 -0.178 0.000 1.116 161 F CB 1.075 39.968 39.000 -0.178 0.000 1.166 161 F HN 0.510 nan 8.300 nan 0.000 0.511 162 Q N 2.406 122.240 119.800 0.057 0.000 3.122 162 Q HA 0.362 4.702 4.340 -0.000 0.000 0.282 162 Q C -1.019 174.997 176.000 0.026 0.000 0.947 162 Q CA -0.405 55.393 55.803 -0.008 0.000 0.812 162 Q CB 1.499 30.206 28.738 -0.052 0.000 1.333 162 Q HN 0.413 nan 8.270 nan 0.000 0.430 163 V N 0.432 120.351 119.914 0.009 0.000 3.003 163 V HA 0.310 4.430 4.120 -0.000 0.000 0.305 163 V C 0.654 176.715 176.094 -0.054 0.000 1.078 163 V CA -0.078 62.209 62.300 -0.021 0.000 1.083 163 V CB 1.586 33.359 31.823 -0.084 0.000 1.039 163 V HN 0.486 nan 8.190 nan 0.000 0.481 164 T N 2.128 116.639 114.554 -0.072 0.000 3.428 164 T HA 0.327 4.677 4.350 -0.000 0.000 0.301 164 T C -0.053 174.536 174.700 -0.184 0.000 1.323 164 T CA -0.263 61.779 62.100 -0.097 0.000 1.647 164 T CB 0.586 69.428 68.868 -0.043 0.000 0.871 164 T HN 0.665 nan 8.240 nan 0.000 0.627 165 V N 1.239 120.946 119.914 -0.345 0.000 4.037 165 V HA 0.673 4.793 4.120 -0.000 0.000 0.263 165 V C 0.214 176.006 176.094 -0.504 0.000 0.880 165 V CA -0.386 61.447 62.300 -0.778 0.000 0.823 165 V CB 0.326 31.366 31.823 -1.305 0.000 1.171 165 V HN 0.549 nan 8.190 nan 0.000 0.378 166 R N -0.191 119.980 120.500 -0.547 0.000 2.734 166 R HA 0.463 4.803 4.340 -0.000 0.000 0.271 166 R C -1.372 175.043 176.300 0.193 0.000 1.021 166 R CA -0.290 55.810 56.100 0.001 0.000 0.893 166 R CB 1.108 31.505 30.300 0.161 0.000 1.244 166 R HN 1.027 nan 8.270 nan 0.000 0.464 167 D N 0.429 120.907 120.400 0.131 0.000 2.385 167 D HA 0.281 4.921 4.640 -0.000 0.000 0.254 167 D C -1.763 174.605 176.300 0.113 0.000 1.053 167 D CA -1.829 52.248 54.000 0.128 0.000 0.992 167 D CB 1.090 41.932 40.800 0.071 0.000 1.145 167 D HN 0.124 nan 8.370 nan 0.000 0.523 168 P HA -0.132 nan 4.420 nan 0.000 0.222 168 P C 0.833 178.160 177.300 0.046 0.000 1.139 168 P CA 1.858 64.990 63.100 0.054 0.000 0.790 168 P CB 0.053 31.776 31.700 0.038 0.000 0.757 169 A N -1.650 121.199 122.820 0.049 0.000 2.030 169 A HA 0.409 4.729 4.320 -0.000 0.000 0.215 169 A C 1.931 179.541 177.584 0.043 0.000 1.164 169 A CA 1.248 53.307 52.037 0.038 0.000 0.697 169 A CB -0.748 18.271 19.000 0.032 0.000 0.827 169 A HN 0.259 nan 8.150 nan 0.000 0.457 170 G N -1.639 107.198 108.800 0.062 0.000 2.213 170 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.226 170 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.226 170 G C 0.411 175.345 174.900 0.057 0.000 0.992 170 G CA 0.083 45.223 45.100 0.067 0.000 0.632 170 G HN 0.422 nan 8.290 nan 0.000 0.511 171 R N 1.254 121.779 120.500 0.043 0.000 2.707 171 R HA 0.372 4.712 4.340 -0.000 0.000 0.270 171 R C -2.277 174.034 176.300 0.019 0.000 1.083 171 R CA -1.892 54.224 56.100 0.027 0.000 1.182 171 R CB -0.311 30.001 30.300 0.020 0.000 1.084 171 R HN 0.248 nan 8.270 nan 0.000 0.528 172 P HA 0.012 nan 4.420 nan 0.000 0.269 172 P C -0.357 176.926 177.300 -0.027 0.000 1.252 172 P CA -0.186 62.905 63.100 -0.016 0.000 0.780 172 P CB 0.419 32.113 31.700 -0.010 0.000 0.829 173 L N 6.338 127.528 121.223 -0.055 0.000 2.449 173 L HA 0.151 4.491 4.340 -0.000 0.000 0.255 173 L C 0.025 176.852 176.870 -0.072 0.000 1.167 173 L CA -0.574 54.233 54.840 -0.054 0.000 1.090 173 L CB -0.541 41.485 42.059 -0.056 0.000 1.385 173 L HN 0.143 nan 8.230 nan 0.000 0.411 174 L N 5.133 126.327 121.223 -0.048 0.000 2.827 174 L HA -0.029 4.311 4.340 -0.000 0.000 0.280 174 L C 0.584 177.427 176.870 -0.045 0.000 1.122 174 L CA 0.791 55.604 54.840 -0.045 0.000 1.044 174 L CB -1.416 40.628 42.059 -0.024 0.000 1.402 174 L HN 0.511 nan 8.230 nan 0.000 0.467 175 L N 2.228 123.415 121.223 -0.061 0.000 2.468 175 L HA 0.131 4.471 4.340 -0.000 0.000 0.253 175 L C 1.111 177.958 176.870 -0.038 0.000 1.237 175 L CA -0.154 54.657 54.840 -0.048 0.000 0.823 175 L CB 0.033 42.050 42.059 -0.070 0.000 1.124 175 L HN 0.472 nan 8.230 nan 0.000 0.504 176 T N 1.658 116.200 114.554 -0.020 0.000 2.752 176 T HA 0.202 4.552 4.350 -0.000 0.000 0.295 176 T C -2.104 172.575 174.700 -0.035 0.000 0.923 176 T CA -0.766 61.324 62.100 -0.016 0.000 1.112 176 T CB 0.588 69.469 68.868 0.021 0.000 0.884 176 T HN 0.312 nan 8.240 nan 0.000 0.525 177 P HA 0.232 nan 4.420 nan 0.000 0.267 177 P C -0.759 176.505 177.300 -0.060 0.000 1.200 177 P CA -0.290 62.715 63.100 -0.159 0.000 0.772 177 P CB 0.553 31.988 31.700 -0.443 0.000 0.855 178 V N 3.554 123.472 119.914 0.007 0.000 3.078 178 V HA 0.573 4.693 4.120 -0.000 0.000 0.311 178 V C -1.583 174.545 176.094 0.058 0.000 1.138 178 V CA -0.985 61.363 62.300 0.081 0.000 1.007 178 V CB 1.977 33.869 31.823 0.115 0.000 1.045 178 V HN 0.248 nan 8.190 nan 0.000 0.432 179 L N 4.415 125.663 121.223 0.041 0.000 2.349 179 L HA 0.562 4.902 4.340 -0.000 0.000 0.278 179 L C 0.139 177.000 176.870 -0.015 0.000 0.996 179 L CA -0.572 54.248 54.840 -0.034 0.000 0.825 179 L CB 2.183 44.177 42.059 -0.108 0.000 1.243 179 L HN 0.815 nan 8.230 nan 0.000 0.412 180 S N 0.916 116.597 115.700 -0.031 0.000 2.533 180 S HA 0.159 4.629 4.470 -0.000 0.000 0.282 180 S C 0.250 174.923 174.600 0.121 0.000 1.304 180 S CA -0.734 57.485 58.200 0.032 0.000 1.063 180 S CB 0.015 63.241 63.200 0.044 0.000 0.881 180 S HN 0.703 nan 8.310 nan 0.000 0.493 181 H N 1.429 120.525 119.070 0.043 0.000 3.044 181 H HA 0.127 4.683 4.556 -0.000 0.000 0.356 181 H C -2.245 173.121 175.328 0.063 0.000 1.134 181 H CA -1.482 54.601 56.048 0.059 0.000 1.387 181 H CB -0.810 29.001 29.762 0.082 0.000 1.325 181 H HN 0.451 nan 8.280 nan 0.000 0.609 182 P HA -0.030 nan 4.420 nan 0.000 0.260 182 P C -0.223 177.149 177.300 0.119 0.000 1.172 182 P CA 0.794 63.919 63.100 0.042 0.000 0.760 182 P CB 0.480 32.198 31.700 0.030 0.000 0.773 183 I N 4.241 124.787 120.570 -0.040 0.000 2.377 183 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 183 I C 0.269 176.455 176.117 0.116 0.000 0.987 183 I CA -0.744 60.647 61.300 0.150 0.000 1.185 183 I CB 0.674 38.721 38.000 0.079 0.000 1.341 183 I HN 0.155 nan 8.210 nan 0.000 0.455 184 F N 2.909 122.934 119.950 0.124 0.000 2.575 184 F HA 0.407 4.934 4.527 -0.000 0.000 0.330 184 F C 0.361 176.090 175.800 -0.117 0.000 1.056 184 F CA -1.062 56.977 58.000 0.065 0.000 0.964 184 F CB 0.691 39.675 39.000 -0.027 0.000 1.258 184 F HN 0.314 nan 8.300 nan 0.000 0.484 185 D N 0.578 120.747 120.400 -0.385 0.000 2.256 185 D HA 0.074 4.714 4.640 -0.000 0.000 0.250 185 D C 0.233 176.350 176.300 -0.305 0.000 1.093 185 D CA 0.133 53.602 54.000 -0.885 0.000 0.882 185 D CB 0.992 41.039 40.800 -1.254 0.000 1.185 185 D HN 0.448 nan 8.370 nan 0.000 0.437 186 N N 2.627 121.201 118.700 -0.210 0.000 2.325 186 N HA -0.014 4.726 4.740 -0.000 0.000 0.182 186 N C 1.370 176.824 175.510 -0.092 0.000 1.088 186 N CA 0.076 53.065 53.050 -0.102 0.000 0.879 186 N CB 0.176 38.631 38.487 -0.053 0.000 0.983 186 N HN 0.435 nan 8.380 nan 0.000 0.471 187 R N 0.224 120.651 120.500 -0.122 0.000 2.193 187 R HA 0.184 4.524 4.340 -0.000 0.000 0.213 187 R C 0.252 176.518 176.300 -0.055 0.000 1.055 187 R CA 0.241 56.302 56.100 -0.064 0.000 0.995 187 R CB 0.061 30.343 30.300 -0.032 0.000 0.893 187 R HN 0.022 nan 8.270 nan 0.000 0.459 188 A N 2.227 124.994 122.820 -0.089 0.000 2.396 188 A HA 0.223 4.543 4.320 -0.000 0.000 0.279 188 A C -1.696 175.866 177.584 -0.037 0.000 1.165 188 A CA -1.388 50.618 52.037 -0.051 0.000 0.824 188 A CB 0.495 19.460 19.000 -0.058 0.000 1.100 188 A HN 0.173 nan 8.150 nan 0.000 0.516 189 P HA -0.197 nan 4.420 nan 0.000 0.221 189 P C 0.365 177.653 177.300 -0.021 0.000 1.141 189 P CA 1.438 64.526 63.100 -0.021 0.000 0.794 189 P CB 0.070 31.762 31.700 -0.014 0.000 0.764 190 N N -1.401 117.290 118.700 -0.015 0.000 2.200 190 N HA 0.030 4.770 4.740 -0.000 0.000 0.224 190 N C 0.620 176.126 175.510 -0.006 0.000 1.179 190 N CA 0.289 53.332 53.050 -0.012 0.000 0.877 190 N CB -0.013 38.474 38.487 0.000 0.000 1.072 190 N HN 0.167 nan 8.380 nan 0.000 0.519 191 T N -4.437 110.109 114.554 -0.012 0.000 3.253 191 T HA 0.488 4.838 4.350 -0.000 0.000 0.299 191 T C 0.451 175.122 174.700 -0.048 0.000 0.927 191 T CA -0.194 61.909 62.100 0.005 0.000 0.926 191 T CB 0.054 68.973 68.868 0.086 0.000 1.183 191 T HN 0.239 nan 8.240 nan 0.000 0.557 192 A N 1.351 124.136 122.820 -0.058 0.000 2.322 192 A HA 0.663 4.983 4.320 -0.000 0.000 0.269 192 A C 0.235 177.773 177.584 -0.077 0.000 1.094 192 A CA -0.471 51.528 52.037 -0.064 0.000 0.807 192 A CB 0.365 19.335 19.000 -0.050 0.000 1.047 192 A HN 0.526 nan 8.150 nan 0.000 0.487 193 E N 0.767 120.924 120.200 -0.072 0.000 2.392 193 E HA 0.307 4.657 4.350 -0.000 0.000 0.264 193 E C -0.899 175.665 176.600 -0.062 0.000 1.024 193 E CA 0.061 56.416 56.400 -0.076 0.000 0.903 193 E CB 0.324 29.989 29.700 -0.059 0.000 0.963 193 E HN 0.477 nan 8.360 nan 0.000 0.432 194 L N 4.785 125.969 121.223 -0.066 0.000 2.276 194 L HA 0.396 4.736 4.340 -0.000 0.000 0.286 194 L C 0.211 177.055 176.870 -0.042 0.000 1.061 194 L CA -0.473 54.334 54.840 -0.055 0.000 0.807 194 L CB 0.820 42.841 42.059 -0.063 0.000 1.177 194 L HN 0.467 nan 8.230 nan 0.000 0.429 195 K N 4.152 124.533 120.400 -0.032 0.000 2.477 195 K HA 0.601 4.920 4.320 -0.000 0.000 0.255 195 K C -0.992 175.599 176.600 -0.015 0.000 0.952 195 K CA -0.624 55.651 56.287 -0.020 0.000 0.826 195 K CB 2.815 35.307 32.500 -0.013 0.000 1.331 195 K HN 0.445 nan 8.250 nan 0.000 0.437 196 I N 2.055 122.622 120.570 -0.004 0.000 2.437 196 I HA 0.136 4.306 4.170 -0.000 0.000 0.279 196 I C 1.456 177.584 176.117 0.020 0.000 1.028 196 I CA -0.565 60.740 61.300 0.007 0.000 1.142 196 I CB 1.364 39.371 38.000 0.012 0.000 1.266 196 I HN 0.631 nan 8.210 nan 0.000 0.461 197 C N 6.142 125.454 119.300 0.021 0.000 2.418 197 C HA -0.050 4.410 4.460 -0.000 0.000 0.280 197 C C 1.469 176.480 174.990 0.036 0.000 1.223 197 C CA 1.073 60.106 59.018 0.025 0.000 1.736 197 C CB -0.466 27.288 27.740 0.025 0.000 2.056 197 C HN 0.943 nan 8.230 nan 0.000 0.459 198 R N -1.594 118.933 120.500 0.045 0.000 2.762 198 R HA 0.687 5.027 4.340 -0.000 0.000 0.271 198 R C -1.839 174.505 176.300 0.072 0.000 1.038 198 R CA -0.587 55.547 56.100 0.056 0.000 0.906 198 R CB 1.368 31.697 30.300 0.049 0.000 1.259 198 R HN 0.158 nan 8.270 nan 0.000 0.457 199 V N 0.720 120.684 119.914 0.083 0.000 3.012 199 V HA 0.239 4.359 4.120 -0.000 0.000 0.307 199 V C 0.417 176.565 176.094 0.091 0.000 1.166 199 V CA -0.720 61.642 62.300 0.103 0.000 0.974 199 V CB 2.101 34.008 31.823 0.140 0.000 1.040 199 V HN 1.001 nan 8.190 nan 0.000 0.428 200 N N 2.716 121.472 118.700 0.094 0.000 2.053 200 N HA -0.183 4.557 4.740 -0.000 0.000 0.200 200 N C 0.573 176.105 175.510 0.038 0.000 1.041 200 N CA 2.487 55.569 53.050 0.054 0.000 0.882 200 N CB 0.065 38.588 38.487 0.060 0.000 1.080 200 N HN 0.756 nan 8.380 nan 0.000 0.481 201 R N -0.595 119.948 120.500 0.073 0.000 2.808 201 R HA 0.339 4.679 4.340 -0.000 0.000 0.272 201 R C -1.623 174.780 176.300 0.172 0.000 0.995 201 R CA -0.795 55.347 56.100 0.071 0.000 0.917 201 R CB 0.899 31.217 30.300 0.031 0.000 1.217 201 R HN 0.189 nan 8.270 nan 0.000 0.471 202 N N -0.032 118.715 118.700 0.079 0.000 2.553 202 N HA 0.238 4.978 4.740 -0.000 0.000 0.298 202 N C -0.984 174.203 175.510 -0.538 0.000 1.596 202 N CA -0.641 52.460 53.050 0.085 0.000 0.910 202 N CB 1.537 40.102 38.487 0.131 0.000 1.336 202 N HN 0.507 nan 8.380 nan 0.000 0.497 203 S N -0.862 114.428 115.700 -0.683 0.000 3.730 203 S HA 0.565 5.035 4.470 -0.000 0.000 0.218 203 S C 0.596 174.687 174.600 -0.848 0.000 1.053 203 S CA 0.213 57.931 58.200 -0.804 0.000 0.878 203 S CB -0.274 62.719 63.200 -0.345 0.000 1.064 203 S HN 0.703 nan 8.310 nan 0.000 0.583 204 G N 2.624 111.225 108.800 -0.331 0.000 3.147 204 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.605 204 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.605 204 G C -0.091 174.695 174.900 -0.190 0.000 1.632 204 G CA 0.101 45.118 45.100 -0.137 0.000 1.148 204 G HN 1.137 nan 8.290 nan 0.000 0.587 205 S N -0.347 115.306 115.700 -0.079 0.000 2.580 205 S HA 0.320 4.790 4.470 -0.000 0.000 0.274 205 S C 1.829 176.482 174.600 0.088 0.000 1.329 205 S CA 0.147 58.336 58.200 -0.019 0.000 1.036 205 S CB 1.002 64.207 63.200 0.010 0.000 0.919 205 S HN 2.078 nan 8.310 nan 0.000 0.515 206 C N 1.955 121.357 119.300 0.170 0.000 2.460 206 C HA 0.170 4.630 4.460 -0.000 0.000 0.291 206 C C 1.413 176.550 174.990 0.245 0.000 1.493 206 C CA -0.356 58.881 59.018 0.364 0.000 1.748 206 C CB -2.076 25.672 27.740 0.014 0.000 1.656 206 C HN 0.761 nan 8.230 nan 0.000 0.576 207 L N 1.258 122.580 121.223 0.165 0.000 2.640 207 L HA 0.408 4.748 4.340 -0.000 0.000 0.230 207 L C 1.626 178.587 176.870 0.152 0.000 1.123 207 L CA 1.269 56.182 54.840 0.122 0.000 0.900 207 L CB -1.029 41.069 42.059 0.065 0.000 1.146 207 L HN 0.660 nan 8.230 nan 0.000 0.484 208 G N -0.395 108.526 108.800 0.202 0.000 2.939 208 G HA2 0.132 4.092 3.960 -0.000 0.000 0.278 208 G HA3 0.132 4.092 3.960 -0.000 0.000 0.278 208 G C 0.782 175.753 174.900 0.118 0.000 1.487 208 G CA -0.154 45.053 45.100 0.179 0.000 0.935 208 G HN 0.978 nan 8.290 nan 0.000 0.553 209 G N -1.169 107.702 108.800 0.118 0.000 2.184 209 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.206 209 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.206 209 G C -0.083 174.864 174.900 0.080 0.000 0.995 209 G CA 0.833 45.993 45.100 0.100 0.000 0.651 209 G HN 1.311 nan 8.290 nan 0.000 0.511 210 D N 1.353 121.796 120.400 0.071 0.000 2.343 210 D HA 0.421 5.061 4.640 -0.000 0.000 0.255 210 D C 0.458 176.776 176.300 0.030 0.000 1.187 210 D CA 0.015 54.044 54.000 0.049 0.000 0.875 210 D CB 1.181 42.013 40.800 0.054 0.000 1.136 210 D HN 0.455 nan 8.370 nan 0.000 0.469 211 E N 2.437 122.647 120.200 0.016 0.000 2.344 211 E HA 0.147 4.497 4.350 -0.000 0.000 0.270 211 E C -0.519 176.037 176.600 -0.073 0.000 1.021 211 E CA -0.363 56.029 56.400 -0.013 0.000 0.887 211 E CB 0.531 30.268 29.700 0.063 0.000 0.997 211 E HN 0.295 nan 8.360 nan 0.000 0.429 212 I N 4.292 124.676 120.570 -0.311 0.000 2.569 212 I HA 0.288 4.458 4.170 -0.000 0.000 0.296 212 I C -0.711 175.276 176.117 -0.217 0.000 1.028 212 I CA -0.682 60.401 61.300 -0.362 0.000 1.082 212 I CB 1.222 38.708 38.000 -0.858 0.000 1.264 212 I HN 0.514 nan 8.210 nan 0.000 0.429 213 F N 5.566 125.358 119.950 -0.264 0.000 2.347 213 F HA 0.469 4.996 4.527 -0.000 0.000 0.366 213 F C -0.061 175.678 175.800 -0.102 0.000 1.107 213 F CA -0.532 57.368 58.000 -0.166 0.000 1.058 213 F CB 1.348 40.286 39.000 -0.103 0.000 1.236 213 F HN 0.189 nan 8.300 nan 0.000 0.456 214 L N 5.498 126.714 121.223 -0.012 0.000 2.307 214 L HA 0.602 4.942 4.340 -0.000 0.000 0.284 214 L C -1.329 175.553 176.870 0.021 0.000 1.023 214 L CA -0.573 54.297 54.840 0.051 0.000 0.810 214 L CB 1.052 43.190 42.059 0.132 0.000 1.231 214 L HN 0.427 nan 8.230 nan 0.000 0.423 215 L N 5.557 126.806 121.223 0.044 0.000 2.282 215 L HA 0.539 4.879 4.340 -0.000 0.000 0.288 215 L C -0.356 176.525 176.870 0.019 0.000 1.033 215 L CA -0.677 54.183 54.840 0.034 0.000 0.807 215 L CB 1.240 43.329 42.059 0.051 0.000 1.209 215 L HN 0.749 nan 8.230 nan 0.000 0.423 216 C N -0.830 118.473 119.300 0.004 0.000 3.154 216 C HA 0.644 5.104 4.460 -0.000 0.000 0.312 216 C C -0.431 174.555 174.990 -0.007 0.000 1.349 216 C CA -1.089 57.925 59.018 -0.006 0.000 1.518 216 C CB 1.791 29.517 27.740 -0.023 0.000 1.934 216 C HN 0.632 nan 8.230 nan 0.000 0.462 217 D N 0.785 121.178 120.400 -0.012 0.000 2.341 217 D HA 0.254 4.894 4.640 -0.000 0.000 0.245 217 D C -0.129 176.159 176.300 -0.020 0.000 1.106 217 D CA 0.096 54.088 54.000 -0.014 0.000 0.905 217 D CB 0.623 41.414 40.800 -0.016 0.000 1.202 217 D HN 0.522 nan 8.370 nan 0.000 0.426 218 K N 0.437 120.825 120.400 -0.020 0.000 2.464 218 K HA -0.010 4.310 4.320 -0.000 0.000 0.265 218 K C -0.272 176.314 176.600 -0.023 0.000 1.055 218 K CA 0.509 56.782 56.287 -0.022 0.000 1.161 218 K CB -0.136 32.351 32.500 -0.022 0.000 0.804 218 K HN 0.294 nan 8.250 nan 0.000 0.486 219 V N 0.719 120.621 119.914 -0.020 0.000 3.040 219 V HA 0.369 4.489 4.120 -0.000 0.000 0.312 219 V C -0.881 175.209 176.094 -0.006 0.000 1.115 219 V CA -1.148 61.143 62.300 -0.015 0.000 0.998 219 V CB 2.050 33.866 31.823 -0.013 0.000 1.042 219 V HN 0.638 nan 8.190 nan 0.000 0.433 220 Q N 2.429 122.228 119.800 -0.001 0.000 2.340 220 Q HA 0.339 4.679 4.340 -0.000 0.000 0.259 220 Q C 0.741 176.755 176.000 0.024 0.000 0.964 220 Q CA -0.644 55.162 55.803 0.005 0.000 0.900 220 Q CB 2.106 30.843 28.738 -0.002 0.000 1.228 220 Q HN 0.897 nan 8.270 nan 0.000 0.449 221 K N 1.981 122.403 120.400 0.036 0.000 2.052 221 K HA -0.291 4.029 4.320 -0.000 0.000 0.215 221 K C 0.747 177.378 176.600 0.052 0.000 1.053 221 K CA 2.029 58.359 56.287 0.071 0.000 0.934 221 K CB -0.122 32.416 32.500 0.063 0.000 0.717 221 K HN 0.427 nan 8.250 nan 0.000 0.450 222 E N 1.129 121.342 120.200 0.021 0.000 2.219 222 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 222 E C 0.198 176.792 176.600 -0.011 0.000 0.998 222 E CA 1.568 57.968 56.400 0.001 0.000 0.818 222 E CB -0.112 29.586 29.700 -0.004 0.000 0.741 222 E HN 0.480 nan 8.360 nan 0.000 0.477 223 D N -0.516 119.882 120.400 -0.003 0.000 2.656 223 D HA 0.358 4.998 4.640 -0.000 0.000 0.303 223 D C -1.455 174.841 176.300 -0.007 0.000 1.199 223 D CA -0.311 53.679 54.000 -0.017 0.000 0.797 223 D CB 0.181 40.969 40.800 -0.021 0.000 1.170 223 D HN -0.069 nan 8.370 nan 0.000 0.509 224 I N 0.487 121.065 120.570 0.014 0.000 2.908 224 I HA 0.481 4.651 4.170 -0.000 0.000 0.300 224 I C -1.686 174.499 176.117 0.113 0.000 1.385 224 I CA -0.280 61.053 61.300 0.055 0.000 1.004 224 I CB 1.969 40.027 38.000 0.097 0.000 1.309 224 I HN 0.094 nan 8.210 nan 0.000 0.449 225 E N 4.116 124.380 120.200 0.107 0.000 2.412 225 E HA 0.559 4.909 4.350 -0.000 0.000 0.279 225 E C -1.733 174.902 176.600 0.059 0.000 0.984 225 E CA -0.940 55.542 56.400 0.136 0.000 0.788 225 E CB 2.456 32.130 29.700 -0.042 0.000 1.277 225 E HN 0.240 nan 8.360 nan 0.000 0.455 226 V N 2.304 122.239 119.914 0.036 0.000 2.333 226 V HA 0.191 4.311 4.120 -0.000 0.000 0.274 226 V C -1.051 174.848 176.094 -0.324 0.000 1.028 226 V CA -0.587 61.509 62.300 -0.341 0.000 0.851 226 V CB -0.026 31.255 31.823 -0.904 0.000 1.000 226 V HN 0.541 nan 8.190 nan 0.000 0.456 227 Y N 5.794 125.814 120.300 -0.466 0.000 2.326 227 Y HA 0.614 5.164 4.550 -0.000 0.000 0.337 227 Y C -0.796 174.782 175.900 -0.536 0.000 1.023 227 Y CA -1.580 56.282 58.100 -0.397 0.000 1.143 227 Y CB 1.118 39.423 38.460 -0.259 0.000 1.183 227 Y HN 0.528 nan 8.280 nan 0.000 0.485 228 F N 5.300 124.859 119.950 -0.651 0.000 2.332 228 F HA 0.288 4.815 4.527 -0.000 0.000 0.368 228 F C 0.870 175.992 175.800 -1.130 0.000 1.110 228 F CA -0.619 56.952 58.000 -0.715 0.000 1.087 228 F CB 0.835 39.493 39.000 -0.570 0.000 1.235 228 F HN 0.575 nan 8.300 nan 0.000 0.470 229 T N 0.126 114.258 114.554 -0.703 0.000 3.225 229 T HA 0.811 5.161 4.350 -0.000 0.000 0.347 229 T C 0.425 174.966 174.700 -0.266 0.000 1.254 229 T CA -0.126 61.617 62.100 -0.597 0.000 0.950 229 T CB 0.886 69.562 68.868 -0.320 0.000 1.873 229 T HN 1.186 nan 8.240 nan 0.000 0.563 230 G N 0.548 109.313 108.800 -0.057 0.000 3.101 230 G HA2 0.253 4.213 3.960 -0.000 0.000 0.672 230 G HA3 0.253 4.213 3.960 -0.000 0.000 0.672 230 G C -3.332 171.638 174.900 0.117 0.000 1.331 230 G CA -1.014 44.170 45.100 0.140 0.000 0.925 230 G HN 0.711 nan 8.290 nan 0.000 0.596 231 P HA 0.189 nan 4.420 nan 0.000 0.255 231 P C 1.385 178.749 177.300 0.107 0.000 1.141 231 P CA 2.510 65.665 63.100 0.091 0.000 0.767 231 P CB 0.246 32.002 31.700 0.093 0.000 0.726 232 G N 1.178 110.026 108.800 0.080 0.000 2.196 232 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.268 232 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.268 232 G C -0.390 174.592 174.900 0.137 0.000 0.975 232 G CA 0.060 45.213 45.100 0.087 0.000 0.648 232 G HN 0.571 nan 8.290 nan 0.000 0.538 233 W N 0.781 122.011 121.300 -0.116 0.000 2.883 233 W HA 0.722 5.382 4.660 -0.000 0.000 0.335 233 W C -0.790 175.616 176.519 -0.189 0.000 1.083 233 W CA -1.302 55.926 57.345 -0.195 0.000 1.233 233 W CB 1.343 30.570 29.460 -0.389 0.000 1.412 233 W HN 0.100 nan 8.180 nan 0.000 0.490 234 E N 4.120 123.847 120.200 -0.790 0.000 2.307 234 E HA 0.675 5.025 4.350 -0.000 0.000 0.280 234 E C -1.078 175.100 176.600 -0.705 0.000 0.900 234 E CA -0.687 55.229 56.400 -0.807 0.000 0.790 234 E CB 1.760 31.278 29.700 -0.303 0.000 1.261 234 E HN 0.535 nan 8.360 nan 0.000 0.405 235 A N 2.461 124.827 122.820 -0.757 0.000 2.564 235 A HA 0.848 5.168 4.320 -0.000 0.000 0.291 235 A C -1.563 175.948 177.584 -0.121 0.000 1.102 235 A CA -0.910 50.940 52.037 -0.312 0.000 0.660 235 A CB 1.440 20.331 19.000 -0.182 0.000 1.283 235 A HN 0.426 nan 8.150 nan 0.000 0.430 236 R N -0.627 119.898 120.500 0.043 0.000 2.807 236 R HA 0.614 4.954 4.340 -0.000 0.000 0.276 236 R C 0.308 176.724 176.300 0.193 0.000 0.979 236 R CA 0.063 56.234 56.100 0.118 0.000 0.928 236 R CB 1.597 31.922 30.300 0.042 0.000 1.191 236 R HN 1.182 nan 8.270 nan 0.000 0.471 237 G N 0.212 109.129 108.800 0.195 0.000 2.343 237 G HA2 0.161 4.121 3.960 -0.000 0.000 0.254 237 G HA3 0.161 4.121 3.960 -0.000 0.000 0.254 237 G C -0.201 174.889 174.900 0.317 0.000 1.277 237 G CA -0.219 45.038 45.100 0.263 0.000 0.909 237 G HN 0.403 nan 8.290 nan 0.000 0.502 238 S N 2.251 118.153 115.700 0.336 0.000 2.465 238 S HA 0.563 5.033 4.470 -0.000 0.000 0.280 238 S C -0.069 174.776 174.600 0.408 0.000 1.232 238 S CA -0.449 57.899 58.200 0.248 0.000 1.066 238 S CB -0.513 62.797 63.200 0.183 0.000 0.929 238 S HN 0.793 nan 8.310 nan 0.000 0.494 239 F N 1.798 121.812 119.950 0.107 0.000 3.413 239 F HA 0.867 5.394 4.527 -0.000 0.000 0.328 239 F C -0.389 175.443 175.800 0.052 0.000 1.209 239 F CA -0.435 57.627 58.000 0.104 0.000 0.930 239 F CB 0.691 39.782 39.000 0.152 0.000 1.559 239 F HN 0.561 nan 8.300 nan 0.000 0.523 240 S N -0.880 115.009 115.700 0.315 0.000 2.757 240 S HA 0.351 4.820 4.470 -0.000 0.000 0.285 240 S C 0.050 174.767 174.600 0.196 0.000 1.196 240 S CA -0.107 58.148 58.200 0.091 0.000 0.856 240 S CB 1.346 64.584 63.200 0.064 0.000 1.212 240 S HN 0.880 nan 8.310 nan 0.000 0.516 241 Q N 0.875 120.726 119.800 0.085 0.000 1.948 241 Q HA 0.168 4.508 4.340 -0.000 0.000 0.205 241 Q C 2.314 178.372 176.000 0.097 0.000 0.992 241 Q CA 2.790 58.643 55.803 0.083 0.000 0.849 241 Q CB -1.122 27.639 28.738 0.038 0.000 0.918 241 Q HN 0.979 nan 8.270 nan 0.000 0.421 242 A N 0.282 123.146 122.820 0.075 0.000 2.234 242 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 242 A C 0.759 178.387 177.584 0.074 0.000 1.167 242 A CA 1.680 53.757 52.037 0.067 0.000 0.698 242 A CB -0.432 18.599 19.000 0.053 0.000 0.779 242 A HN 0.412 nan 8.150 nan 0.000 0.475 243 D N -0.782 119.682 120.400 0.105 0.000 2.342 243 D HA 0.216 4.856 4.640 -0.000 0.000 0.221 243 D C -0.337 175.980 176.300 0.030 0.000 1.101 243 D CA 0.241 54.286 54.000 0.074 0.000 0.837 243 D CB 0.452 41.333 40.800 0.136 0.000 0.938 243 D HN 0.135 nan 8.370 nan 0.000 0.508 244 V N 1.254 121.207 119.914 0.064 0.000 2.347 244 V HA 0.135 4.255 4.120 -0.000 0.000 0.280 244 V C -0.391 175.739 176.094 0.060 0.000 1.021 244 V CA -0.841 61.477 62.300 0.030 0.000 0.847 244 V CB 1.369 33.229 31.823 0.063 0.000 0.990 244 V HN 0.081 nan 8.190 nan 0.000 0.444 245 H N 6.305 125.332 119.070 -0.072 0.000 2.604 245 H HA 0.378 4.934 4.556 -0.000 0.000 0.306 245 H C 0.721 176.030 175.328 -0.032 0.000 1.075 245 H CA -0.466 55.552 56.048 -0.050 0.000 1.357 245 H CB 0.339 30.062 29.762 -0.065 0.000 1.426 245 H HN 0.498 nan 8.280 nan 0.000 0.470 246 R N 4.621 124.895 120.500 -0.377 0.000 2.916 246 R HA -0.303 4.037 4.340 -0.000 0.000 0.232 246 R C 0.175 176.391 176.300 -0.140 0.000 0.833 246 R CA 1.175 57.096 56.100 -0.297 0.000 0.566 246 R CB -1.976 28.053 30.300 -0.452 0.000 1.058 246 R HN 1.005 nan 8.270 nan 0.000 0.498 247 Q N -2.583 117.172 119.800 -0.076 0.000 2.296 247 Q HA -0.269 4.071 4.340 -0.000 0.000 0.221 247 Q C 0.879 176.860 176.000 -0.033 0.000 0.802 247 Q CA 1.570 57.349 55.803 -0.040 0.000 1.355 247 Q CB -1.247 27.469 28.738 -0.037 0.000 1.820 247 Q HN 0.630 nan 8.270 nan 0.000 0.594 248 V N -5.391 114.506 119.914 -0.029 0.000 3.252 248 V HA 0.807 4.927 4.120 -0.000 0.000 0.320 248 V C 0.111 176.210 176.094 0.008 0.000 1.459 248 V CA 0.172 62.467 62.300 -0.009 0.000 1.095 248 V CB 0.854 32.676 31.823 -0.001 0.000 0.997 248 V HN 0.359 nan 8.190 nan 0.000 0.469 249 A N 0.715 123.534 122.820 -0.001 0.000 2.577 249 A HA 0.882 5.202 4.320 -0.000 0.000 0.297 249 A C -1.349 176.174 177.584 -0.102 0.000 1.060 249 A CA -0.483 51.536 52.037 -0.031 0.000 0.697 249 A CB 1.611 20.616 19.000 0.007 0.000 1.281 249 A HN 0.362 nan 8.150 nan 0.000 0.402 250 I N 1.447 121.909 120.570 -0.179 0.000 2.534 250 I HA 0.439 4.609 4.170 -0.000 0.000 0.288 250 I C -0.905 175.012 176.117 -0.333 0.000 1.077 250 I CA -1.026 60.105 61.300 -0.281 0.000 1.051 250 I CB 2.238 39.991 38.000 -0.413 0.000 1.234 250 I HN 0.282 nan 8.210 nan 0.000 0.425 251 V N 6.887 126.561 119.914 -0.400 0.000 2.294 251 V HA 0.405 4.525 4.120 -0.000 0.000 0.272 251 V C -0.432 175.557 176.094 -0.176 0.000 1.027 251 V CA -0.404 61.595 62.300 -0.501 0.000 0.823 251 V CB 0.292 31.701 31.823 -0.691 0.000 1.030 251 V HN 0.553 nan 8.190 nan 0.000 0.457 252 F N 3.317 123.180 119.950 -0.145 0.000 2.611 252 F HA 0.817 5.344 4.527 0.000 0.000 0.324 252 F C -0.176 175.692 175.800 0.113 0.000 1.061 252 F CA -1.509 56.509 58.000 0.030 0.000 0.954 252 F CB 1.381 40.387 39.000 0.010 0.000 1.301 252 F HN 0.147 nan 8.300 nan 0.000 0.482 253 R N 1.150 121.898 120.500 0.413 0.000 2.428 253 R HA 0.387 4.727 4.340 -0.000 0.000 0.294 253 R C -0.323 176.257 176.300 0.466 0.000 1.000 253 R CA -0.509 55.758 56.100 0.280 0.000 0.960 253 R CB 1.642 32.070 30.300 0.214 0.000 1.076 253 R HN 0.949 nan 8.270 nan 0.000 0.475 254 T N 0.403 115.138 114.554 0.302 0.000 2.898 254 T HA 0.248 4.598 4.350 -0.000 0.000 0.301 254 T C -1.948 172.871 174.700 0.199 0.000 1.049 254 T CA -1.345 60.908 62.100 0.256 0.000 1.095 254 T CB 0.990 69.875 68.868 0.029 0.000 0.976 254 T HN 0.355 nan 8.240 nan 0.000 0.539 255 P HA 0.398 nan 4.420 nan 0.000 0.282 255 P C -2.835 174.658 177.300 0.321 0.000 1.249 255 P CA -2.097 61.136 63.100 0.222 0.000 0.806 255 P CB 0.090 31.914 31.700 0.206 0.000 0.984 256 P HA 0.124 nan 4.420 nan 0.000 0.269 256 P C -0.598 176.781 177.300 0.132 0.000 1.215 256 P CA 0.279 63.514 63.100 0.224 0.000 0.780 256 P CB 0.185 31.977 31.700 0.152 0.000 0.898 257 Y N 1.411 121.548 120.300 -0.272 0.000 2.403 257 Y HA 0.415 4.965 4.550 -0.000 0.000 0.323 257 Y C 1.598 177.101 175.900 -0.661 0.000 1.226 257 Y CA -0.716 56.778 58.100 -1.010 0.000 1.235 257 Y CB 1.305 39.030 38.460 -1.226 0.000 1.248 257 Y HN 0.478 nan 8.280 nan 0.000 0.489 258 A N 1.785 124.347 122.820 -0.430 0.000 1.892 258 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 258 A C 0.723 178.326 177.584 0.031 0.000 1.188 258 A CA 2.049 54.034 52.037 -0.086 0.000 0.631 258 A CB -0.589 18.356 19.000 -0.092 0.000 0.822 258 A HN 0.735 nan 8.150 nan 0.000 0.447 259 D N -0.589 119.817 120.400 0.010 0.000 2.479 259 D HA 0.372 5.012 4.640 -0.000 0.000 0.218 259 D C -2.374 173.835 176.300 -0.152 0.000 1.131 259 D CA -2.253 51.662 54.000 -0.143 0.000 0.916 259 D CB 0.781 41.421 40.800 -0.267 0.000 1.022 259 D HN 0.064 nan 8.370 nan 0.000 0.515 260 P HA 0.103 nan 4.420 nan 0.000 0.285 260 P C -0.796 176.474 177.300 -0.051 0.000 1.521 260 P CA 0.258 63.333 63.100 -0.041 0.000 0.792 260 P CB 0.228 31.922 31.700 -0.009 0.000 1.613 261 S N -1.624 114.023 115.700 -0.088 0.000 2.565 261 S HA 0.083 4.553 4.470 -0.000 0.000 0.207 261 S C -0.134 174.398 174.600 -0.112 0.000 0.769 261 S CA -0.568 57.585 58.200 -0.078 0.000 0.945 261 S CB -0.574 62.593 63.200 -0.056 0.000 1.653 261 S HN 0.037 nan 8.310 nan 0.000 0.509 262 L N 2.252 123.374 121.223 -0.167 0.000 2.517 262 L HA 0.027 4.367 4.340 -0.000 0.000 0.294 262 L C 1.271 178.060 176.870 -0.134 0.000 1.264 262 L CA 1.521 56.234 54.840 -0.211 0.000 0.839 262 L CB 0.485 42.374 42.059 -0.282 0.000 1.098 262 L HN 0.436 nan 8.230 nan 0.000 0.525 263 Q N 2.299 122.024 119.800 -0.125 0.000 2.316 263 Q HA 0.484 4.824 4.340 -0.000 0.000 0.235 263 Q C -0.450 175.505 176.000 -0.076 0.000 0.863 263 Q CA 0.360 56.112 55.803 -0.085 0.000 0.939 263 Q CB 0.830 29.526 28.738 -0.070 0.000 1.108 263 Q HN 0.728 nan 8.270 nan 0.000 0.522 264 A N 1.252 124.018 122.820 -0.090 0.000 2.604 264 A HA 0.566 4.886 4.320 -0.000 0.000 0.295 264 A C -2.854 174.682 177.584 -0.079 0.000 1.067 264 A CA -1.439 50.556 52.037 -0.070 0.000 0.683 264 A CB 0.786 19.755 19.000 -0.052 0.000 1.281 264 A HN -0.193 nan 8.150 nan 0.000 0.407 265 P HA 0.150 nan 4.420 nan 0.000 0.260 265 P C -0.568 176.719 177.300 -0.022 0.000 1.172 265 P CA 0.396 63.470 63.100 -0.043 0.000 0.760 265 P CB 0.532 32.213 31.700 -0.033 0.000 0.773 266 V N 5.403 125.319 119.914 0.004 0.000 2.378 266 V HA 0.344 4.464 4.120 -0.000 0.000 0.288 266 V C 0.125 176.330 176.094 0.185 0.000 1.016 266 V CA -0.925 61.415 62.300 0.068 0.000 0.840 266 V CB 0.942 32.770 31.823 0.009 0.000 0.994 266 V HN 0.381 nan 8.190 nan 0.000 0.431 267 R N 6.292 126.893 120.500 0.169 0.000 2.870 267 R HA 0.433 4.773 4.340 -0.000 0.000 0.254 267 R C -0.114 176.352 176.300 0.277 0.000 1.392 267 R CA -0.198 56.024 56.100 0.202 0.000 1.322 267 R CB 0.533 30.912 30.300 0.131 0.000 1.205 267 R HN 0.814 nan 8.270 nan 0.000 0.597 268 V N 0.016 120.183 119.914 0.423 0.000 3.641 268 V HA 0.475 4.595 4.120 -0.000 0.000 0.286 268 V C 0.091 176.430 176.094 0.409 0.000 1.027 268 V CA -0.512 62.062 62.300 0.457 0.000 1.032 268 V CB 1.619 33.857 31.823 0.691 0.000 1.238 268 V HN 0.469 nan 8.190 nan 0.000 0.439 269 S N 1.088 116.984 115.700 0.326 0.000 2.542 269 S HA 0.734 5.204 4.470 -0.000 0.000 0.293 269 S C -0.712 173.973 174.600 0.142 0.000 1.089 269 S CA -0.676 57.654 58.200 0.217 0.000 0.961 269 S CB 1.329 64.593 63.200 0.106 0.000 1.062 269 S HN 0.978 nan 8.310 nan 0.000 0.483 270 M N 3.309 122.937 119.600 0.047 0.000 2.327 270 M HA 0.491 4.971 4.480 -0.000 0.000 0.298 270 M C -1.997 174.189 176.300 -0.190 0.000 1.065 270 M CA -0.293 54.849 55.300 -0.264 0.000 0.916 270 M CB 1.499 33.870 32.600 -0.382 0.000 1.630 270 M HN 0.759 nan 8.290 nan 0.000 0.442 271 Q N 2.626 122.286 119.800 -0.233 0.000 2.456 271 Q HA 0.562 4.902 4.340 -0.000 0.000 0.284 271 Q C -1.682 174.237 176.000 -0.135 0.000 1.061 271 Q CA -1.180 54.555 55.803 -0.114 0.000 0.799 271 Q CB 2.310 31.034 28.738 -0.023 0.000 1.445 271 Q HN 0.578 nan 8.270 nan 0.000 0.411 272 L N 1.800 122.961 121.223 -0.103 0.000 2.331 272 L HA 0.414 4.754 4.340 -0.000 0.000 0.278 272 L C -0.398 176.422 176.870 -0.084 0.000 1.106 272 L CA 0.484 55.262 54.840 -0.102 0.000 0.824 272 L CB 0.771 42.781 42.059 -0.082 0.000 1.142 272 L HN 0.627 nan 8.230 nan 0.000 0.443 273 R N 3.916 124.363 120.500 -0.090 0.000 2.534 273 R HA 0.522 4.862 4.340 -0.000 0.000 0.301 273 R C -0.764 175.473 176.300 -0.106 0.000 0.961 273 R CA -0.746 55.277 56.100 -0.128 0.000 0.871 273 R CB 0.985 31.150 30.300 -0.225 0.000 1.170 273 R HN 0.637 nan 8.270 nan 0.000 0.446 274 R N 6.613 127.046 120.500 -0.110 0.000 2.239 274 R HA 0.302 4.642 4.340 -0.000 0.000 0.332 274 R C -1.862 174.375 176.300 -0.105 0.000 0.988 274 R CA -2.076 53.971 56.100 -0.088 0.000 0.859 274 R CB 1.147 31.400 30.300 -0.077 0.000 1.148 274 R HN 0.496 nan 8.270 nan 0.000 0.482 275 P HA -0.266 nan 4.420 nan 0.000 0.213 275 P C 1.115 178.364 177.300 -0.085 0.000 1.170 275 P CA 1.886 64.922 63.100 -0.106 0.000 0.902 275 P CB -0.001 31.640 31.700 -0.097 0.000 0.789 276 S N 1.960 117.622 115.700 -0.064 0.000 2.427 276 S HA -0.252 4.218 4.470 -0.000 0.000 0.261 276 S C 1.413 175.984 174.600 -0.048 0.000 1.091 276 S CA 2.360 60.532 58.200 -0.048 0.000 1.251 276 S CB -2.018 61.161 63.200 -0.035 0.000 1.160 276 S HN 0.375 nan 8.310 nan 0.000 0.436 277 D N 0.618 120.986 120.400 -0.054 0.000 2.491 277 D HA 0.170 4.810 4.640 -0.000 0.000 0.228 277 D C 0.306 176.557 176.300 -0.083 0.000 1.183 277 D CA -0.246 53.721 54.000 -0.054 0.000 0.827 277 D CB -0.653 40.120 40.800 -0.046 0.000 0.989 277 D HN 0.571 nan 8.370 nan 0.000 0.494 278 R N -0.011 120.432 120.500 -0.096 0.000 3.591 278 R HA -0.170 4.170 4.340 -0.000 0.000 0.268 278 R C -0.141 176.076 176.300 -0.138 0.000 1.102 278 R CA 0.831 56.856 56.100 -0.124 0.000 0.732 278 R CB -1.263 28.971 30.300 -0.110 0.000 1.117 278 R HN 0.307 nan 8.270 nan 0.000 0.472 279 E N 0.134 120.254 120.200 -0.133 0.000 2.283 279 E HA 0.438 4.787 4.350 -0.000 0.000 0.267 279 E C -0.152 176.367 176.600 -0.134 0.000 1.045 279 E CA -0.655 55.663 56.400 -0.136 0.000 0.884 279 E CB 1.102 30.714 29.700 -0.147 0.000 1.106 279 E HN -0.042 nan 8.360 nan 0.000 0.408 280 L N 0.195 121.349 121.223 -0.115 0.000 2.371 280 L HA 0.311 4.651 4.340 -0.000 0.000 0.262 280 L C 0.285 177.114 176.870 -0.068 0.000 1.006 280 L CA -0.433 54.352 54.840 -0.092 0.000 0.818 280 L CB 1.857 43.873 42.059 -0.072 0.000 1.354 280 L HN 0.391 nan 8.230 nan 0.000 0.415 281 S N 0.128 115.795 115.700 -0.056 0.000 2.645 281 S HA 0.371 4.841 4.470 -0.000 0.000 0.266 281 S C -0.107 174.477 174.600 -0.028 0.000 1.258 281 S CA -0.378 57.794 58.200 -0.046 0.000 0.990 281 S CB 0.759 63.931 63.200 -0.047 0.000 0.967 281 S HN 0.591 nan 8.310 nan 0.000 0.556 282 E N 2.164 122.352 120.200 -0.020 0.000 2.413 282 E HA 0.231 4.581 4.350 -0.000 0.000 0.263 282 E C -2.123 174.479 176.600 0.002 0.000 1.015 282 E CA -1.299 55.098 56.400 -0.005 0.000 0.916 282 E CB 0.403 30.103 29.700 -0.000 0.000 0.947 282 E HN 0.382 nan 8.360 nan 0.000 0.440 283 P HA 0.018 nan 4.420 nan 0.000 0.269 283 P C -0.727 176.598 177.300 0.042 0.000 1.215 283 P CA 0.067 63.182 63.100 0.025 0.000 0.780 283 P CB 0.645 32.368 31.700 0.038 0.000 0.898 284 M N 1.709 121.345 119.600 0.059 0.000 2.263 284 M HA 0.220 4.700 4.480 -0.000 0.000 0.295 284 M C 0.065 176.466 176.300 0.168 0.000 1.028 284 M CA -0.545 54.813 55.300 0.097 0.000 0.921 284 M CB 2.227 34.880 32.600 0.088 0.000 1.601 284 M HN 0.406 nan 8.290 nan 0.000 0.440 285 E N 2.299 122.601 120.200 0.169 0.000 2.452 285 E HA 0.147 4.497 4.350 -0.000 0.000 0.261 285 E C -1.453 175.348 176.600 0.334 0.000 0.987 285 E CA 0.772 57.301 56.400 0.215 0.000 0.926 285 E CB 0.832 30.619 29.700 0.145 0.000 0.934 285 E HN 0.395 nan 8.360 nan 0.000 0.452 286 F N 2.504 122.575 119.950 0.202 0.000 2.623 286 F HA 0.131 4.658 4.527 -0.000 0.000 0.323 286 F C -1.556 174.388 175.800 0.241 0.000 1.158 286 F CA -0.588 57.548 58.000 0.226 0.000 1.030 286 F CB 1.333 40.545 39.000 0.354 0.000 1.280 286 F HN 0.286 nan 8.300 nan 0.000 0.474 287 Q N 5.157 124.773 119.800 -0.306 0.000 2.327 287 Q HA 0.397 4.737 4.340 -0.000 0.000 0.270 287 Q C -1.841 174.031 176.000 -0.213 0.000 1.022 287 Q CA -0.983 54.770 55.803 -0.084 0.000 0.773 287 Q CB 1.950 30.666 28.738 -0.035 0.000 1.251 287 Q HN 0.619 nan 8.270 nan 0.000 0.457 288 Y N 2.626 122.918 120.300 -0.013 0.000 2.569 288 Y HA 0.142 4.692 4.550 0.000 0.000 0.332 288 Y C 0.117 175.948 175.900 -0.115 0.000 1.120 288 Y CA 0.076 58.170 58.100 -0.011 0.000 1.416 288 Y CB 0.450 38.974 38.460 0.108 0.000 1.210 288 Y HN 0.535 nan 8.280 nan 0.000 0.528 289 L N 6.716 127.917 121.223 -0.038 0.000 2.352 289 L HA 0.485 4.825 4.340 -0.000 0.000 0.269 289 L C -2.039 174.800 176.870 -0.051 0.000 1.034 289 L CA -2.413 52.390 54.840 -0.062 0.000 0.806 289 L CB 1.287 43.291 42.059 -0.092 0.000 1.244 289 L HN 0.400 nan 8.230 nan 0.000 0.447 290 P HA -0.035 nan 4.420 nan 0.000 0.269 290 P C -0.573 176.699 177.300 -0.047 0.000 1.217 290 P CA 0.045 63.104 63.100 -0.068 0.000 0.783 290 P CB 0.325 31.984 31.700 -0.068 0.000 0.898 291 D N 0.000 120.374 120.400 -0.044 0.000 6.856 291 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 291 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 291 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683