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 3vtk_1_A DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGSR DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSXXXPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXXX XXXXPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGEA N 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.355 176.300 0.091 0.000 1.140 46 M CA 0.000 55.305 55.300 0.008 0.000 0.988 46 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 47 P HA 0.859 nan 4.420 nan 0.000 0.292 47 P C -1.566 175.819 177.300 0.141 0.000 1.311 47 P CA -0.455 62.711 63.100 0.109 0.000 0.995 47 P CB 2.115 33.851 31.700 0.059 0.000 1.387 48 T N -1.426 113.156 114.554 0.046 0.000 2.906 48 T HA 0.630 4.979 4.350 -0.002 0.000 0.295 48 T C -0.654 174.038 174.700 -0.013 0.000 1.075 48 T CA -0.833 61.254 62.100 -0.022 0.000 1.005 48 T CB 1.488 70.303 68.868 -0.089 0.000 1.136 48 T HN 0.583 nan 8.240 nan 0.000 0.498 49 L N 2.476 123.688 121.223 -0.019 0.000 2.409 49 L HA 0.693 5.032 4.340 -0.002 0.000 0.272 49 L C -1.830 175.029 176.870 -0.018 0.000 0.980 49 L CA -1.063 53.770 54.840 -0.010 0.000 0.826 49 L CB 1.615 43.683 42.059 0.014 0.000 1.268 49 L HN 0.847 nan 8.230 nan 0.000 0.407 50 L N 5.214 126.419 121.223 -0.031 0.000 2.276 50 L HA 0.518 4.857 4.340 -0.002 0.000 0.286 50 L C -0.372 176.477 176.870 -0.035 0.000 1.061 50 L CA 0.037 54.857 54.840 -0.033 0.000 0.807 50 L CB 0.966 42.996 42.059 -0.048 0.000 1.177 50 L HN 0.697 nan 8.230 nan 0.000 0.429 51 R N 3.517 124.011 120.500 -0.010 0.000 2.387 51 R HA 0.695 5.034 4.340 -0.002 0.000 0.314 51 R C -1.412 174.865 176.300 -0.039 0.000 0.958 51 R CA -0.564 55.510 56.100 -0.044 0.000 0.846 51 R CB 1.919 32.226 30.300 0.012 0.000 1.147 51 R HN 0.460 nan 8.270 nan 0.000 0.447 52 V N 4.267 124.130 119.914 -0.085 0.000 2.409 52 V HA 0.316 4.435 4.120 -0.002 0.000 0.291 52 V C -1.083 175.026 176.094 0.024 0.000 1.020 52 V CA -0.815 61.499 62.300 0.024 0.000 0.848 52 V CB 1.334 33.171 31.823 0.023 0.000 0.990 52 V HN 0.662 nan 8.190 nan 0.000 0.430 53 Y N 4.669 125.118 120.300 0.249 0.000 2.717 53 Y HA 0.518 5.067 4.550 -0.002 0.000 0.329 53 Y C 0.436 176.460 175.900 0.206 0.000 1.017 53 Y CA -0.674 57.572 58.100 0.243 0.000 1.275 53 Y CB 0.847 39.408 38.460 0.169 0.000 1.109 53 Y HN 0.500 nan 8.280 nan 0.000 0.511 54 I N 4.022 124.794 120.570 0.336 0.000 2.517 54 I HA 0.050 4.219 4.170 -0.002 0.000 0.285 54 I C 0.289 176.562 176.117 0.259 0.000 1.106 54 I CA 0.891 62.353 61.300 0.269 0.000 1.402 54 I CB 0.316 38.459 38.000 0.237 0.000 1.399 54 I HN 0.608 nan 8.210 nan 0.000 0.535 55 D N 3.266 123.792 120.400 0.209 0.000 3.009 55 D HA 0.708 5.347 4.640 -0.002 0.000 0.318 55 D C -0.337 175.924 176.300 -0.065 0.000 1.273 55 D CA 0.145 54.227 54.000 0.137 0.000 1.001 55 D CB 2.356 43.294 40.800 0.229 0.000 1.411 55 D HN 0.654 nan 8.370 nan 0.000 0.577 56 G N 0.410 108.912 108.800 -0.496 0.000 2.408 56 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.682 56 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.682 56 G C -2.927 171.317 174.900 -1.094 0.000 1.303 56 G CA -0.727 43.692 45.100 -1.134 0.000 0.966 56 G HN 0.324 nan 8.290 nan 0.000 0.560 57 P HA 0.179 nan 4.420 nan 0.000 0.271 57 P C -0.154 177.215 177.300 0.115 0.000 1.244 57 P CA -0.018 63.026 63.100 -0.093 0.000 0.793 57 P CB 0.071 31.762 31.700 -0.015 0.000 0.984 58 H N -1.275 117.950 119.070 0.257 0.000 2.764 58 H HA 0.281 4.836 4.556 -0.002 0.000 0.341 58 H C 1.102 176.548 175.328 0.198 0.000 1.072 58 H CA -0.092 56.094 56.048 0.229 0.000 1.444 58 H CB -0.776 29.145 29.762 0.265 0.000 1.458 58 H HN 0.840 nan 8.280 nan 0.000 0.572 59 G N 2.583 111.463 108.800 0.133 0.000 2.289 59 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.280 59 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.280 59 G C 0.055 174.998 174.900 0.071 0.000 1.089 59 G CA 0.277 45.411 45.100 0.056 0.000 0.939 59 G HN 0.759 nan 8.290 nan 0.000 0.499 60 M N 0.497 120.046 119.600 -0.085 0.000 3.200 60 M HA 0.445 4.924 4.480 -0.002 0.000 0.335 60 M C 1.447 177.267 176.300 -0.799 0.000 1.446 60 M CA 0.693 55.784 55.300 -0.349 0.000 0.691 60 M CB -0.130 32.168 32.600 -0.504 0.000 1.409 60 M HN 1.367 nan 8.290 nan 0.000 0.488 61 G N 1.518 110.072 108.800 -0.409 0.000 2.284 61 G HA2 -0.405 3.553 3.960 -0.002 0.000 0.268 61 G HA3 -0.405 3.553 3.960 -0.002 0.000 0.268 61 G C 0.898 175.745 174.900 -0.088 0.000 0.980 61 G CA 1.281 46.220 45.100 -0.267 0.000 0.631 61 G HN 0.603 nan 8.290 nan 0.000 0.548 62 K N -0.091 120.176 120.400 -0.223 0.000 1.981 62 K HA -0.211 4.108 4.320 -0.002 0.000 0.228 62 K C 2.490 179.169 176.600 0.132 0.000 1.050 62 K CA 2.654 58.990 56.287 0.081 0.000 1.001 62 K CB -0.721 31.810 32.500 0.052 0.000 0.738 62 K HN 0.347 nan 8.250 nan 0.000 0.447 63 T N 0.315 114.935 114.554 0.111 0.000 2.803 63 T HA -0.134 4.215 4.350 -0.002 0.000 0.269 63 T C 1.838 176.574 174.700 0.061 0.000 1.052 63 T CA 1.793 63.962 62.100 0.114 0.000 1.136 63 T CB -0.424 68.528 68.868 0.140 0.000 0.864 63 T HN 0.422 nan 8.240 nan 0.000 0.467 64 T N 2.084 116.676 114.554 0.063 0.000 2.708 64 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 64 T C 2.401 177.126 174.700 0.040 0.000 1.037 64 T CA 1.856 63.986 62.100 0.049 0.000 1.146 64 T CB -0.590 68.312 68.868 0.057 0.000 0.865 64 T HN 0.698 nan 8.240 nan 0.000 0.435 65 T N 0.353 114.963 114.554 0.094 0.000 3.113 65 T HA -0.050 4.298 4.350 -0.002 0.000 0.263 65 T C 2.062 176.748 174.700 -0.022 0.000 1.143 65 T CA 1.396 63.535 62.100 0.064 0.000 1.090 65 T CB -0.582 68.371 68.868 0.141 0.000 0.922 65 T HN 0.559 nan 8.240 nan 0.000 0.521 66 T N 0.340 114.850 114.554 -0.073 0.000 2.852 66 T HA 0.005 4.354 4.350 -0.002 0.000 0.256 66 T C 1.987 176.474 174.700 -0.355 0.000 1.038 66 T CA 0.454 62.406 62.100 -0.246 0.000 1.141 66 T CB -0.545 68.094 68.868 -0.382 0.000 0.869 66 T HN 0.405 nan 8.240 nan 0.000 0.439 67 Q N 0.253 119.879 119.800 -0.290 0.000 2.488 67 Q HA 0.257 4.595 4.340 -0.002 0.000 0.211 67 Q C 1.705 177.633 176.000 -0.120 0.000 0.967 67 Q CA 0.430 56.103 55.803 -0.216 0.000 0.926 67 Q CB -0.155 28.518 28.738 -0.110 0.000 0.992 67 Q HN 0.360 nan 8.270 nan 0.000 0.506 68 L N -0.397 120.767 121.223 -0.098 0.000 2.513 68 L HA 0.028 4.367 4.340 -0.002 0.000 0.222 68 L C 1.495 178.322 176.870 -0.071 0.000 1.096 68 L CA 0.486 55.290 54.840 -0.061 0.000 0.857 68 L CB 0.187 42.226 42.059 -0.033 0.000 1.026 68 L HN 0.276 nan 8.230 nan 0.000 0.469 69 L N -0.446 120.717 121.223 -0.100 0.000 2.202 69 L HA 0.049 4.388 4.340 -0.002 0.000 0.205 69 L C 2.089 178.901 176.870 -0.096 0.000 1.083 69 L CA 1.675 56.458 54.840 -0.095 0.000 0.790 69 L CB -0.255 41.741 42.059 -0.105 0.000 0.942 69 L HN 0.244 nan 8.230 nan 0.000 0.452 70 V N -2.867 116.969 119.914 -0.129 0.000 3.623 70 V HA 0.241 4.360 4.120 -0.002 0.000 0.271 70 V C 2.215 178.271 176.094 -0.064 0.000 1.248 70 V CA 0.823 63.064 62.300 -0.098 0.000 1.156 70 V CB -0.994 30.757 31.823 -0.121 0.000 0.870 70 V HN 0.314 nan 8.190 nan 0.000 0.453 71 A N 0.277 123.059 122.820 -0.063 0.000 2.169 71 A HA 0.272 4.591 4.320 -0.002 0.000 0.212 71 A C 1.813 179.377 177.584 -0.032 0.000 1.153 71 A CA 0.485 52.498 52.037 -0.041 0.000 0.756 71 A CB -0.351 18.626 19.000 -0.039 0.000 0.813 71 A HN 0.418 nan 8.150 nan 0.000 0.471 72 L N -0.553 120.648 121.223 -0.037 0.000 2.642 72 L HA -0.044 4.295 4.340 -0.002 0.000 0.236 72 L C 1.867 178.722 176.870 -0.025 0.000 1.169 72 L CA 1.659 56.480 54.840 -0.031 0.000 0.851 72 L CB -1.793 40.245 42.059 -0.036 0.000 0.968 72 L HN 0.668 nan 8.230 nan 0.000 0.453 73 G N -0.814 107.972 108.800 -0.023 0.000 2.168 73 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.263 73 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.263 73 G C 0.645 175.534 174.900 -0.018 0.000 0.977 73 G CA 0.562 45.651 45.100 -0.017 0.000 0.659 73 G HN 0.413 nan 8.290 nan 0.000 0.533 74 S N 0.711 116.397 115.700 -0.023 0.000 2.558 74 S HA 0.333 4.802 4.470 -0.002 0.000 0.293 74 S C 1.200 175.789 174.600 -0.019 0.000 1.292 74 S CA 0.085 58.271 58.200 -0.023 0.000 1.063 74 S CB 0.448 63.630 63.200 -0.030 0.000 0.831 74 S HN 0.679 nan 8.310 nan 0.000 0.499 75 R N 1.768 122.258 120.500 -0.018 0.000 2.873 75 R HA -0.021 4.318 4.340 -0.002 0.000 0.267 75 R C 0.517 176.808 176.300 -0.015 0.000 1.009 75 R CA -0.053 56.038 56.100 -0.014 0.000 1.152 75 R CB 0.056 30.347 30.300 -0.014 0.000 1.047 75 R HN 0.553 nan 8.270 nan 0.000 0.470 76 D N 0.583 120.976 120.400 -0.011 0.000 2.644 76 D HA -0.070 4.569 4.640 -0.002 0.000 0.252 76 D C 0.127 176.417 176.300 -0.016 0.000 1.254 76 D CA 0.342 54.336 54.000 -0.011 0.000 0.884 76 D CB -0.131 40.665 40.800 -0.007 0.000 1.034 76 D HN 0.524 nan 8.370 nan 0.000 0.473 77 D N -0.596 119.792 120.400 -0.021 0.000 2.360 77 D HA -0.057 4.582 4.640 -0.002 0.000 0.210 77 D C 0.264 176.543 176.300 -0.035 0.000 1.047 77 D CA -0.116 53.869 54.000 -0.025 0.000 0.854 77 D CB 0.507 41.292 40.800 -0.024 0.000 0.936 77 D HN 0.188 nan 8.370 nan 0.000 0.514 78 I N 2.027 122.576 120.570 -0.034 0.000 2.354 78 I HA 0.245 4.413 4.170 -0.002 0.000 0.292 78 I C -0.385 175.710 176.117 -0.037 0.000 0.989 78 I CA -0.886 60.388 61.300 -0.042 0.000 1.188 78 I CB 1.836 39.815 38.000 -0.036 0.000 1.342 78 I HN -0.219 nan 8.210 nan 0.000 0.457 79 V N 7.957 127.829 119.914 -0.070 0.000 2.376 79 V HA 0.231 4.350 4.120 -0.002 0.000 0.287 79 V C -0.697 175.328 176.094 -0.116 0.000 1.015 79 V CA -0.755 61.495 62.300 -0.084 0.000 0.834 79 V CB 1.721 33.474 31.823 -0.118 0.000 1.001 79 V HN 0.531 nan 8.190 nan 0.000 0.428 80 Y N 6.285 126.483 120.300 -0.169 0.000 2.326 80 Y HA 0.681 5.230 4.550 -0.002 0.000 0.337 80 Y C -0.456 175.344 175.900 -0.168 0.000 1.023 80 Y CA -0.934 57.061 58.100 -0.176 0.000 1.143 80 Y CB 1.588 39.994 38.460 -0.091 0.000 1.183 80 Y HN 0.364 nan 8.280 nan 0.000 0.485 81 V N 9.302 128.768 119.914 -0.746 0.000 2.409 81 V HA 0.464 4.582 4.120 -0.002 0.000 0.291 81 V C -2.303 173.321 176.094 -0.783 0.000 1.020 81 V CA -1.976 59.921 62.300 -0.671 0.000 0.848 81 V CB 1.337 32.896 31.823 -0.440 0.000 0.990 81 V HN 0.713 nan 8.190 nan 0.000 0.430 82 P HA 0.350 nan 4.420 nan 0.000 0.293 82 P C -0.381 176.865 177.300 -0.090 0.000 1.304 82 P CA -0.791 62.097 63.100 -0.352 0.000 0.767 82 P CB 0.704 32.272 31.700 -0.220 0.000 1.247 83 E N 1.177 121.366 120.200 -0.019 0.000 2.392 83 E HA 0.046 4.395 4.350 -0.002 0.000 0.264 83 E C -1.523 174.872 176.600 -0.342 0.000 1.024 83 E CA -1.303 55.021 56.400 -0.127 0.000 0.903 83 E CB -0.077 29.511 29.700 -0.187 0.000 0.963 83 E HN 0.352 nan 8.360 nan 0.000 0.432 84 P HA -0.077 nan 4.420 nan 0.000 0.269 84 P C 0.808 177.549 177.300 -0.931 0.000 1.461 84 P CA 0.291 63.135 63.100 -0.428 0.000 0.809 84 P CB 0.012 31.599 31.700 -0.188 0.000 1.503 85 M N 0.848 119.765 119.600 -1.139 0.000 2.164 85 M HA -0.233 4.245 4.480 -0.002 0.000 0.251 85 M C 1.393 177.586 176.300 -0.178 0.000 1.087 85 M CA 2.374 57.269 55.300 -0.675 0.000 1.071 85 M CB -1.340 31.096 32.600 -0.273 0.000 1.347 85 M HN -0.076 nan 8.290 nan 0.000 0.399 86 T N -1.137 113.324 114.554 -0.155 0.000 2.915 86 T HA -0.156 4.192 4.350 -0.002 0.000 0.269 86 T C 1.370 176.057 174.700 -0.021 0.000 1.071 86 T CA 1.427 63.493 62.100 -0.056 0.000 1.132 86 T CB -0.614 68.218 68.868 -0.060 0.000 0.878 86 T HN 0.530 nan 8.240 nan 0.000 0.479 87 Y N 1.021 121.241 120.300 -0.134 0.000 2.114 87 Y HA -0.134 4.414 4.550 -0.002 0.000 0.284 87 Y C 1.983 177.976 175.900 0.155 0.000 1.143 87 Y CA 0.918 58.999 58.100 -0.032 0.000 1.135 87 Y CB -0.487 37.936 38.460 -0.062 0.000 0.980 87 Y HN 0.132 nan 8.280 nan 0.000 0.499 88 W N 0.663 121.943 121.300 -0.033 0.000 2.277 88 W HA -0.253 4.406 4.660 -0.002 0.000 0.330 88 W C 2.713 179.168 176.519 -0.107 0.000 1.263 88 W CA 1.940 59.247 57.345 -0.063 0.000 1.211 88 W CB -1.602 27.863 29.460 0.008 0.000 1.167 88 W HN 0.035 nan 8.180 nan 0.000 0.459 89 R N -0.737 119.896 120.500 0.222 0.000 2.083 89 R HA -0.119 4.220 4.340 -0.002 0.000 0.237 89 R C 2.048 178.353 176.300 0.008 0.000 1.137 89 R CA 2.109 58.264 56.100 0.091 0.000 0.951 89 R CB -0.937 29.414 30.300 0.086 0.000 0.851 89 R HN 0.069 nan 8.270 nan 0.000 0.434 90 V N 0.266 120.165 119.914 -0.025 0.000 3.355 90 V HA -0.059 4.059 4.120 -0.002 0.000 0.210 90 V C 1.895 177.913 176.094 -0.127 0.000 1.157 90 V CA 0.746 63.010 62.300 -0.060 0.000 1.336 90 V CB -0.579 31.222 31.823 -0.036 0.000 1.317 90 V HN 0.243 nan 8.190 nan 0.000 0.503 91 L N 0.705 121.845 121.223 -0.138 0.000 2.357 91 L HA -0.014 4.325 4.340 -0.002 0.000 0.220 91 L C 1.984 178.621 176.870 -0.389 0.000 1.123 91 L CA 2.240 56.979 54.840 -0.168 0.000 0.782 91 L CB -1.392 40.637 42.059 -0.050 0.000 0.910 91 L HN 0.383 nan 8.230 nan 0.000 0.442 92 G N -0.620 107.723 108.800 -0.761 0.000 2.524 92 G HA2 0.523 4.482 3.960 -0.002 0.000 0.210 92 G HA3 0.523 4.482 3.960 -0.002 0.000 0.210 92 G C 0.404 175.063 174.900 -0.401 0.000 1.187 92 G CA 0.575 45.011 45.100 -1.107 0.000 0.825 92 G HN 0.675 nan 8.290 nan 0.000 0.558 93 A N -1.228 121.431 122.820 -0.268 0.000 2.564 93 A HA 0.673 4.991 4.320 -0.002 0.000 0.291 93 A C -0.879 176.651 177.584 -0.091 0.000 1.102 93 A CA -0.132 51.827 52.037 -0.129 0.000 0.660 93 A CB 0.720 19.666 19.000 -0.089 0.000 1.283 93 A HN 0.484 nan 8.150 nan 0.000 0.430 94 S N 1.126 116.794 115.700 -0.054 0.000 2.430 94 S HA 0.456 4.924 4.470 -0.002 0.000 0.289 94 S C -0.351 174.239 174.600 -0.016 0.000 1.143 94 S CA -0.015 58.165 58.200 -0.032 0.000 1.067 94 S CB -0.212 62.974 63.200 -0.023 0.000 0.964 94 S HN 0.628 nan 8.310 nan 0.000 0.485 95 E N 3.096 123.296 120.200 0.000 0.000 2.332 95 E HA -0.149 4.200 4.350 -0.002 0.000 0.162 95 E C 0.826 177.427 176.600 0.000 0.000 1.637 95 E CA 0.893 57.303 56.400 0.016 0.000 0.654 95 E CB -1.916 27.793 29.700 0.015 0.000 1.072 95 E HN 0.812 nan 8.360 nan 0.000 0.336 96 T N 0.288 114.835 114.554 -0.012 0.000 2.777 96 T HA -0.065 4.284 4.350 -0.002 0.000 0.266 96 T C 2.045 176.703 174.700 -0.070 0.000 1.040 96 T CA 0.848 62.913 62.100 -0.059 0.000 1.141 96 T CB 0.144 68.948 68.868 -0.107 0.000 0.868 96 T HN 0.345 nan 8.240 nan 0.000 0.444 97 I N 1.864 122.402 120.570 -0.054 0.000 2.248 97 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 97 I C 3.006 179.178 176.117 0.093 0.000 1.107 97 I CA 1.415 62.708 61.300 -0.011 0.000 1.373 97 I CB -1.087 36.932 38.000 0.031 0.000 1.055 97 I HN 0.239 nan 8.210 nan 0.000 0.418 98 A N 1.234 124.087 122.820 0.055 0.000 1.865 98 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 98 A C 2.151 179.772 177.584 0.063 0.000 1.191 98 A CA 2.083 54.158 52.037 0.063 0.000 0.623 98 A CB -0.981 18.038 19.000 0.032 0.000 0.826 98 A HN 0.487 nan 8.150 nan 0.000 0.444 99 N N -0.104 118.607 118.700 0.019 0.000 2.043 99 N HA -0.178 4.561 4.740 -0.002 0.000 0.193 99 N C 1.837 177.333 175.510 -0.024 0.000 1.037 99 N CA 1.918 54.967 53.050 -0.003 0.000 0.851 99 N CB -0.469 38.004 38.487 -0.024 0.000 1.027 99 N HN 0.567 nan 8.380 nan 0.000 0.422 100 I N 0.438 120.969 120.570 -0.065 0.000 2.068 100 I HA -0.339 3.830 4.170 -0.002 0.000 0.238 100 I C 1.985 177.973 176.117 -0.215 0.000 1.046 100 I CA 1.732 62.928 61.300 -0.174 0.000 1.306 100 I CB -0.796 37.038 38.000 -0.278 0.000 1.023 100 I HN 0.137 nan 8.210 nan 0.000 0.399 101 Y N 0.940 121.205 120.300 -0.058 0.000 2.352 101 Y HA -0.178 4.371 4.550 -0.002 0.000 0.292 101 Y C 2.837 178.736 175.900 -0.001 0.000 1.136 101 Y CA 1.624 59.704 58.100 -0.034 0.000 1.227 101 Y CB -0.805 37.628 38.460 -0.044 0.000 0.991 101 Y HN 0.181 nan 8.280 nan 0.000 0.545 102 T N -1.489 113.131 114.554 0.111 0.000 2.735 102 T HA -0.142 4.207 4.350 -0.002 0.000 0.256 102 T C 1.918 176.661 174.700 0.072 0.000 1.042 102 T CA 1.872 64.031 62.100 0.099 0.000 1.147 102 T CB -0.693 68.216 68.868 0.068 0.000 0.865 102 T HN 0.231 nan 8.240 nan 0.000 0.421 103 T N 1.956 116.522 114.554 0.020 0.000 2.848 103 T HA -0.160 4.188 4.350 -0.002 0.000 0.269 103 T C 2.005 176.698 174.700 -0.012 0.000 1.081 103 T CA 1.214 63.310 62.100 -0.007 0.000 1.125 103 T CB -0.238 68.611 68.868 -0.032 0.000 0.848 103 T HN 0.185 nan 8.240 nan 0.000 0.503 104 Q N 0.435 120.231 119.800 -0.007 0.000 2.008 104 Q HA -0.022 4.316 4.340 -0.002 0.000 0.196 104 Q C 1.997 178.037 176.000 0.066 0.000 0.973 104 Q CA 1.541 57.340 55.803 -0.006 0.000 0.826 104 Q CB -0.588 28.121 28.738 -0.050 0.000 0.894 104 Q HN 0.737 nan 8.270 nan 0.000 0.439 105 H N -0.084 118.983 119.070 -0.005 0.000 2.289 105 H HA -0.124 4.431 4.556 -0.002 0.000 0.296 105 H C 1.903 177.228 175.328 -0.005 0.000 1.091 105 H CA 1.554 57.605 56.048 0.005 0.000 1.274 105 H CB 0.271 30.045 29.762 0.019 0.000 1.364 105 H HN 0.145 nan 8.280 nan 0.000 0.490 106 R N -0.100 120.391 120.500 -0.014 0.000 2.139 106 R HA -0.163 4.176 4.340 -0.002 0.000 0.243 106 R C 2.459 178.708 176.300 -0.085 0.000 1.145 106 R CA 1.285 57.327 56.100 -0.096 0.000 0.976 106 R CB -0.244 30.035 30.300 -0.036 0.000 0.866 106 R HN 0.295 nan 8.270 nan 0.000 0.449 107 L N 1.007 122.201 121.223 -0.047 0.000 2.049 107 L HA -0.083 4.256 4.340 -0.002 0.000 0.203 107 L C 1.479 178.319 176.870 -0.049 0.000 1.074 107 L CA 1.853 56.665 54.840 -0.047 0.000 0.749 107 L CB -0.332 41.703 42.059 -0.040 0.000 0.907 107 L HN -0.018 nan 8.230 nan 0.000 0.439 108 D N -0.542 119.840 120.400 -0.030 0.000 2.117 108 D HA -0.170 4.469 4.640 -0.002 0.000 0.197 108 D C 1.571 177.844 176.300 -0.045 0.000 0.987 108 D CA 1.005 54.995 54.000 -0.017 0.000 0.829 108 D CB -0.096 40.726 40.800 0.037 0.000 0.961 108 D HN 0.429 nan 8.370 nan 0.000 0.460 109 Q N 0.138 119.871 119.800 -0.111 0.000 2.265 109 Q HA 0.186 4.525 4.340 -0.002 0.000 0.217 109 Q C 0.540 176.469 176.000 -0.118 0.000 0.916 109 Q CA 0.011 55.722 55.803 -0.154 0.000 0.948 109 Q CB 0.182 28.705 28.738 -0.360 0.000 1.020 109 Q HN 0.262 nan 8.270 nan 0.000 0.462 110 G N 1.895 110.646 108.800 -0.082 0.000 2.393 110 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.299 110 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.299 110 G C 0.327 175.188 174.900 -0.065 0.000 0.990 110 G CA 0.650 45.713 45.100 -0.063 0.000 1.118 110 G HN 0.495 nan 8.290 nan 0.000 0.513 111 E N -0.909 119.247 120.200 -0.074 0.000 2.526 111 E HA 0.330 4.679 4.350 -0.002 0.000 0.208 111 E C 1.195 177.767 176.600 -0.047 0.000 0.997 111 E CA 0.305 56.667 56.400 -0.063 0.000 0.961 111 E CB 0.490 30.142 29.700 -0.080 0.000 1.030 111 E HN 0.827 nan 8.360 nan 0.000 0.483 112 I N -2.217 118.327 120.570 -0.044 0.000 3.006 112 I HA 0.417 4.586 4.170 -0.002 0.000 0.306 112 I C -0.059 176.037 176.117 -0.034 0.000 1.250 112 I CA -1.412 59.867 61.300 -0.035 0.000 0.996 112 I CB 1.887 39.867 38.000 -0.033 0.000 1.261 112 I HN -0.185 nan 8.210 nan 0.000 0.442 113 S N 2.133 117.816 115.700 -0.028 0.000 2.603 113 S HA 0.528 4.997 4.470 -0.002 0.000 0.268 113 S C 1.155 175.736 174.600 -0.032 0.000 1.317 113 S CA 0.068 58.251 58.200 -0.028 0.000 1.012 113 S CB 1.702 64.888 63.200 -0.022 0.000 0.926 113 S HN 0.999 nan 8.310 nan 0.000 0.539 114 A N 2.653 125.451 122.820 -0.036 0.000 1.883 114 A HA 0.080 4.399 4.320 -0.002 0.000 0.217 114 A C 2.237 179.801 177.584 -0.035 0.000 1.186 114 A CA 1.800 53.812 52.037 -0.042 0.000 0.624 114 A CB -1.915 17.055 19.000 -0.050 0.000 0.822 114 A HN 1.342 nan 8.150 nan 0.000 0.444 115 G N -0.919 107.865 108.800 -0.027 0.000 2.537 115 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.220 115 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.220 115 G C 0.914 175.804 174.900 -0.016 0.000 1.111 115 G CA 1.392 46.481 45.100 -0.018 0.000 0.748 115 G HN 0.526 nan 8.290 nan 0.000 0.564 116 D N 0.235 120.622 120.400 -0.020 0.000 2.269 116 D HA 0.183 4.822 4.640 -0.002 0.000 0.220 116 D C 2.750 179.037 176.300 -0.022 0.000 0.962 116 D CA 0.929 54.918 54.000 -0.019 0.000 0.884 116 D CB -0.348 40.440 40.800 -0.020 0.000 1.023 116 D HN 0.209 nan 8.370 nan 0.000 0.484 117 A N 0.943 123.745 122.820 -0.030 0.000 1.969 117 A HA 0.020 4.339 4.320 -0.002 0.000 0.218 117 A C 2.214 179.776 177.584 -0.037 0.000 1.169 117 A CA 1.908 53.923 52.037 -0.036 0.000 0.635 117 A CB -0.752 18.221 19.000 -0.044 0.000 0.810 117 A HN 0.209 nan 8.150 nan 0.000 0.445 118 A N -0.592 122.209 122.820 -0.032 0.000 1.883 118 A HA -0.067 4.251 4.320 -0.002 0.000 0.217 118 A C 2.239 179.815 177.584 -0.014 0.000 1.186 118 A CA 1.925 53.945 52.037 -0.028 0.000 0.624 118 A CB -0.978 18.009 19.000 -0.021 0.000 0.822 118 A HN 0.401 nan 8.150 nan 0.000 0.444 119 V N -0.723 119.187 119.914 -0.006 0.000 2.427 119 V HA -0.170 3.948 4.120 -0.002 0.000 0.248 119 V C 2.546 178.645 176.094 0.007 0.000 1.051 119 V CA 1.788 64.093 62.300 0.007 0.000 1.048 119 V CB -0.203 31.624 31.823 0.008 0.000 0.666 119 V HN 0.373 nan 8.190 nan 0.000 0.456 120 V N -1.049 118.861 119.914 -0.007 0.000 2.346 120 V HA -0.241 3.878 4.120 -0.002 0.000 0.244 120 V C 2.354 178.438 176.094 -0.016 0.000 1.037 120 V CA 2.029 64.323 62.300 -0.010 0.000 1.029 120 V CB -0.490 31.322 31.823 -0.018 0.000 0.663 120 V HN 0.494 nan 8.190 nan 0.000 0.454 121 M N 0.087 119.668 119.600 -0.032 0.000 2.195 121 M HA -0.188 4.291 4.480 -0.002 0.000 0.260 121 M C 1.991 178.274 176.300 -0.029 0.000 1.066 121 M CA 2.079 57.348 55.300 -0.051 0.000 1.089 121 M CB -0.896 31.665 32.600 -0.066 0.000 1.377 121 M HN 0.351 nan 8.290 nan 0.000 0.411 122 T N -1.538 113.020 114.554 0.006 0.000 2.896 122 T HA -0.031 4.318 4.350 -0.002 0.000 0.263 122 T C 1.950 176.744 174.700 0.156 0.000 1.050 122 T CA 1.533 63.680 62.100 0.079 0.000 1.140 122 T CB -0.187 68.738 68.868 0.095 0.000 0.877 122 T HN 0.382 nan 8.240 nan 0.000 0.457 123 S N 0.490 116.241 115.700 0.085 0.000 2.436 123 S HA 0.123 4.591 4.470 -0.002 0.000 0.228 123 S C 2.333 176.963 174.600 0.051 0.000 1.014 123 S CA 0.805 59.048 58.200 0.072 0.000 0.950 123 S CB -0.332 62.890 63.200 0.037 0.000 0.784 123 S HN 0.505 nan 8.310 nan 0.000 0.504 124 A N 1.297 124.129 122.820 0.019 0.000 1.883 124 A HA -0.151 4.167 4.320 -0.002 0.000 0.217 124 A C 2.194 179.768 177.584 -0.016 0.000 1.186 124 A CA 1.444 53.462 52.037 -0.033 0.000 0.624 124 A CB -0.666 18.291 19.000 -0.072 0.000 0.822 124 A HN 0.454 nan 8.150 nan 0.000 0.444 125 Q N -0.467 119.371 119.800 0.063 0.000 2.020 125 Q HA -0.108 4.231 4.340 -0.002 0.000 0.202 125 Q C 2.221 178.364 176.000 0.238 0.000 0.982 125 Q CA 1.034 56.944 55.803 0.179 0.000 0.838 125 Q CB -0.586 28.319 28.738 0.279 0.000 0.899 125 Q HN 0.609 nan 8.270 nan 0.000 0.423 126 I N 0.854 121.558 120.570 0.225 0.000 2.087 126 I HA -0.286 3.882 4.170 -0.002 0.000 0.240 126 I C 2.119 178.282 176.117 0.078 0.000 1.054 126 I CA 1.717 63.053 61.300 0.060 0.000 1.311 126 I CB -1.399 36.619 38.000 0.029 0.000 1.024 126 I HN 0.208 nan 8.210 nan 0.000 0.402 127 T N 0.681 115.292 114.554 0.095 0.000 2.881 127 T HA -0.146 4.203 4.350 -0.002 0.000 0.270 127 T C 1.916 176.730 174.700 0.190 0.000 1.068 127 T CA 0.942 63.136 62.100 0.156 0.000 1.131 127 T CB -0.040 68.871 68.868 0.071 0.000 0.871 127 T HN 0.112 nan 8.240 nan 0.000 0.479 128 M N 0.861 120.483 119.600 0.037 0.000 2.077 128 M HA 0.059 4.538 4.480 -0.002 0.000 0.261 128 M C 2.762 179.150 176.300 0.148 0.000 1.070 128 M CA 1.511 56.759 55.300 -0.088 0.000 1.125 128 M CB -1.538 30.918 32.600 -0.240 0.000 1.339 128 M HN 0.356 nan 8.290 nan 0.000 0.409 129 G N -0.356 108.530 108.800 0.144 0.000 2.421 129 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.217 129 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.217 129 G C 1.538 176.485 174.900 0.079 0.000 1.143 129 G CA 0.596 45.793 45.100 0.162 0.000 0.784 129 G HN 0.338 nan 8.290 nan 0.000 0.541 130 M N 2.000 121.621 119.600 0.035 0.000 2.270 130 M HA -0.145 4.334 4.480 -0.002 0.000 0.254 130 M C -0.239 175.976 176.300 -0.143 0.000 1.072 130 M CA 2.283 57.547 55.300 -0.061 0.000 1.077 130 M CB -1.628 30.938 32.600 -0.057 0.000 1.288 130 M HN 0.184 nan 8.290 nan 0.000 0.424 131 P HA -0.178 nan 4.420 nan 0.000 0.220 131 P C 1.175 178.514 177.300 0.064 0.000 1.148 131 P CA 1.493 64.455 63.100 -0.229 0.000 0.803 131 P CB -0.526 30.986 31.700 -0.312 0.000 0.782 132 Y N 0.555 120.915 120.300 0.099 0.000 2.286 132 Y HA 0.069 4.617 4.550 -0.002 0.000 0.293 132 Y C 2.856 178.724 175.900 -0.054 0.000 1.124 132 Y CA 0.391 58.501 58.100 0.017 0.000 1.178 132 Y CB -1.448 36.995 38.460 -0.029 0.000 1.010 132 Y HN -0.038 nan 8.280 nan 0.000 0.536 133 A N -0.606 122.273 122.820 0.099 0.000 1.840 133 A HA -0.127 4.192 4.320 -0.002 0.000 0.214 133 A C 2.435 180.025 177.584 0.010 0.000 1.198 133 A CA 1.570 53.617 52.037 0.017 0.000 0.608 133 A CB -1.371 17.621 19.000 -0.013 0.000 0.839 133 A HN 0.223 nan 8.150 nan 0.000 0.443 134 V N 0.507 120.420 119.914 -0.003 0.000 2.546 134 V HA -0.239 3.879 4.120 -0.002 0.000 0.254 134 V C 2.408 178.526 176.094 0.039 0.000 1.076 134 V CA 3.096 65.392 62.300 -0.007 0.000 1.087 134 V CB -0.994 30.798 31.823 -0.051 0.000 0.674 134 V HN 0.692 nan 8.190 nan 0.000 0.470 135 T N -0.592 114.023 114.554 0.101 0.000 2.698 135 T HA -0.187 4.162 4.350 -0.002 0.000 0.260 135 T C 1.615 176.364 174.700 0.083 0.000 1.044 135 T CA 1.698 63.890 62.100 0.155 0.000 1.149 135 T CB -0.550 68.458 68.868 0.234 0.000 0.864 135 T HN 0.643 nan 8.240 nan 0.000 0.419 136 D N 1.060 121.481 120.400 0.036 0.000 2.271 136 D HA -0.078 4.560 4.640 -0.002 0.000 0.207 136 D C 2.039 178.343 176.300 0.008 0.000 0.983 136 D CA 0.990 54.993 54.000 0.006 0.000 0.878 136 D CB -0.160 40.609 40.800 -0.052 0.000 0.920 136 D HN 0.408 nan 8.370 nan 0.000 0.479 137 A N -0.308 122.514 122.820 0.003 0.000 1.898 137 A HA -0.045 4.274 4.320 -0.002 0.000 0.214 137 A C 2.199 179.766 177.584 -0.028 0.000 1.183 137 A CA 1.381 53.411 52.037 -0.012 0.000 0.622 137 A CB -0.511 18.481 19.000 -0.013 0.000 0.824 137 A HN 0.274 nan 8.150 nan 0.000 0.444 138 V N -3.207 116.699 119.914 -0.014 0.000 3.623 138 V HA 0.172 4.291 4.120 -0.002 0.000 0.271 138 V C 1.759 177.795 176.094 -0.097 0.000 1.248 138 V CA 1.071 63.343 62.300 -0.046 0.000 1.156 138 V CB -0.223 31.601 31.823 0.002 0.000 0.870 138 V HN 0.266 nan 8.190 nan 0.000 0.453 139 L N 0.328 121.531 121.223 -0.033 0.000 2.470 139 L HA 0.552 4.891 4.340 -0.002 0.000 0.219 139 L C 2.550 179.406 176.870 -0.023 0.000 1.071 139 L CA 1.438 56.284 54.840 0.010 0.000 0.850 139 L CB -0.241 41.894 42.059 0.127 0.000 1.040 139 L HN 0.212 nan 8.230 nan 0.000 0.475 140 A N 0.855 123.657 122.820 -0.031 0.000 1.883 140 A HA -0.089 4.229 4.320 -0.002 0.000 0.217 140 A C -0.462 177.106 177.584 -0.026 0.000 1.186 140 A CA 1.759 53.793 52.037 -0.006 0.000 0.624 140 A CB -1.928 17.070 19.000 -0.003 0.000 0.822 140 A HN 0.361 nan 8.150 nan 0.000 0.444 141 P HA -0.040 nan 4.420 nan 0.000 0.244 141 P C 0.052 177.377 177.300 0.042 0.000 1.211 141 P CA 1.043 64.091 63.100 -0.087 0.000 0.760 141 P CB -0.279 31.326 31.700 -0.157 0.000 0.961 142 H N -2.277 116.830 119.070 0.061 0.000 3.233 142 H HA 0.203 4.758 4.556 -0.002 0.000 0.263 142 H C 0.140 175.511 175.328 0.072 0.000 1.168 142 H CA -0.544 55.541 56.048 0.063 0.000 1.159 142 H CB 0.765 30.565 29.762 0.064 0.000 1.593 142 H HN -0.020 nan 8.280 nan 0.000 0.580 143 I N 2.609 123.284 120.570 0.174 0.000 2.306 143 I HA 0.219 4.388 4.170 -0.002 0.000 0.288 143 I C 1.057 177.247 176.117 0.121 0.000 1.036 143 I CA 0.025 61.410 61.300 0.141 0.000 1.221 143 I CB 0.612 38.688 38.000 0.128 0.000 1.385 143 I HN 0.161 nan 8.210 nan 0.000 0.472 144 G N 4.162 113.041 108.800 0.132 0.000 2.535 144 G HA2 0.541 4.500 3.960 -0.002 0.000 0.303 144 G HA3 0.541 4.500 3.960 -0.002 0.000 0.303 144 G C 0.390 175.367 174.900 0.128 0.000 1.237 144 G CA -0.539 44.645 45.100 0.140 0.000 0.986 144 G HN 0.679 nan 8.290 nan 0.000 0.494 145 G N -1.140 107.749 108.800 0.148 0.000 2.720 145 G HA2 0.268 4.226 3.960 -0.002 0.000 0.237 145 G HA3 0.268 4.226 3.960 -0.002 0.000 0.237 145 G C -0.013 174.913 174.900 0.044 0.000 1.239 145 G CA -0.336 44.835 45.100 0.118 0.000 0.847 145 G HN 0.572 nan 8.290 nan 0.000 0.593 146 E N 0.513 120.731 120.200 0.030 0.000 2.029 146 E HA 0.316 4.665 4.350 -0.002 0.000 0.276 146 E C 0.499 177.066 176.600 -0.055 0.000 1.163 146 E CA -0.172 56.215 56.400 -0.023 0.000 0.909 146 E CB 0.751 30.465 29.700 0.024 0.000 1.046 146 E HN 0.479 nan 8.360 nan 0.000 0.406 147 A N 4.279 126.984 122.820 -0.192 0.000 3.135 147 A HA 0.402 4.721 4.320 -0.002 0.000 0.253 147 A C 1.168 178.700 177.584 -0.086 0.000 1.638 147 A CA 0.291 52.231 52.037 -0.161 0.000 1.295 147 A CB -0.864 17.850 19.000 -0.477 0.000 1.106 147 A HN 0.833 nan 8.150 nan 0.000 0.648 148 G N 0.577 109.350 108.800 -0.046 0.000 2.611 148 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.301 148 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.301 148 G C 0.388 175.252 174.900 -0.060 0.000 1.233 148 G CA 0.429 45.509 45.100 -0.033 0.000 0.993 148 G HN 1.341 nan 8.290 nan 0.000 0.553 154 P HA 0.475 nan 4.420 nan 0.000 0.306 154 P C -2.930 174.359 177.300 -0.019 0.000 1.399 154 P CA -1.499 61.589 63.100 -0.020 0.000 0.992 154 P CB 2.047 33.736 31.700 -0.018 0.000 1.148 155 P HA 0.157 nan 4.420 nan 0.000 0.276 155 P C 0.358 177.646 177.300 -0.019 0.000 1.230 155 P CA -0.286 62.799 63.100 -0.025 0.000 0.776 155 P CB 1.169 32.848 31.700 -0.036 0.000 0.888 156 A N 3.272 126.086 122.820 -0.010 0.000 2.167 156 A HA 0.125 4.444 4.320 -0.002 0.000 0.214 156 A C 0.675 178.250 177.584 -0.015 0.000 1.151 156 A CA 0.841 52.873 52.037 -0.009 0.000 0.735 156 A CB -0.493 18.506 19.000 -0.001 0.000 0.802 156 A HN 0.547 nan 8.150 nan 0.000 0.467 157 L N -2.193 119.018 121.223 -0.020 0.000 2.506 157 L HA 0.585 4.923 4.340 -0.002 0.000 0.257 157 L C -1.455 175.390 176.870 -0.042 0.000 0.964 157 L CA 0.136 54.959 54.840 -0.029 0.000 0.836 157 L CB 2.183 44.229 42.059 -0.022 0.000 1.384 157 L HN -0.107 nan 8.230 nan 0.000 0.410 158 T N 5.121 119.639 114.554 -0.059 0.000 2.965 158 T HA 0.561 4.909 4.350 -0.002 0.000 0.306 158 T C -0.722 173.904 174.700 -0.123 0.000 0.991 158 T CA -0.293 61.761 62.100 -0.078 0.000 1.001 158 T CB 0.727 69.555 68.868 -0.068 0.000 0.984 158 T HN 0.470 nan 8.240 nan 0.000 0.446 159 L N 4.134 125.249 121.223 -0.180 0.000 2.276 159 L HA 0.564 4.903 4.340 -0.002 0.000 0.286 159 L C -0.206 176.444 176.870 -0.366 0.000 1.061 159 L CA -0.947 53.672 54.840 -0.367 0.000 0.807 159 L CB 0.808 42.539 42.059 -0.547 0.000 1.177 159 L HN 0.433 nan 8.230 nan 0.000 0.429 160 I N 3.737 124.115 120.570 -0.320 0.000 2.359 160 I HA 0.321 4.490 4.170 -0.002 0.000 0.284 160 I C -0.401 175.660 176.117 -0.093 0.000 1.018 160 I CA -0.170 61.063 61.300 -0.112 0.000 1.173 160 I CB 1.014 39.025 38.000 0.017 0.000 1.326 160 I HN 0.352 nan 8.210 nan 0.000 0.462 161 F N 3.723 123.671 119.950 -0.004 0.000 2.422 161 F HA 0.293 4.819 4.527 -0.002 0.000 0.333 161 F C 0.955 176.855 175.800 0.167 0.000 1.095 161 F CA -0.506 57.508 58.000 0.024 0.000 1.038 161 F CB 1.090 40.072 39.000 -0.030 0.000 1.156 161 F HN 0.346 nan 8.300 nan 0.000 0.483 162 D N 4.782 125.426 120.400 0.407 0.000 2.380 162 D HA 0.276 4.915 4.640 -0.002 0.000 0.230 162 D C -0.317 176.187 176.300 0.339 0.000 1.154 162 D CA 0.041 54.266 54.000 0.374 0.000 0.859 162 D CB 0.268 41.285 40.800 0.360 0.000 1.045 162 D HN 0.581 nan 8.370 nan 0.000 0.495 163 R N 1.640 122.312 120.500 0.287 0.000 1.041 163 R HA -0.203 4.136 4.340 -0.002 0.000 0.426 163 R C -0.347 175.820 176.300 -0.222 0.000 1.363 163 R CA 0.196 56.380 56.100 0.140 0.000 1.277 163 R CB -0.794 29.667 30.300 0.269 0.000 3.597 163 R HN 0.645 nan 8.270 nan 0.000 0.505 164 H N 4.358 123.248 119.070 -0.300 0.000 2.469 164 H HA 0.210 4.765 4.556 -0.002 0.000 0.342 164 H C -1.841 173.175 175.328 -0.519 0.000 1.115 164 H CA -2.090 53.618 56.048 -0.566 0.000 1.204 164 H CB 2.007 31.411 29.762 -0.597 0.000 1.492 164 H HN 0.187 nan 8.280 nan 0.000 0.499 165 P HA -0.309 nan 4.420 nan 0.000 0.232 165 P C 1.590 178.796 177.300 -0.155 0.000 1.135 165 P CA 2.878 65.633 63.100 -0.576 0.000 0.969 165 P CB -0.210 31.050 31.700 -0.734 0.000 0.777 166 I N -4.837 115.704 120.570 -0.047 0.000 3.241 166 I HA -0.022 4.146 4.170 -0.002 0.000 0.280 166 I C 1.835 178.015 176.117 0.103 0.000 1.320 166 I CA 1.400 62.754 61.300 0.091 0.000 1.413 166 I CB -0.903 37.168 38.000 0.118 0.000 1.060 166 I HN -0.159 nan 8.210 nan 0.000 0.500 167 A N 1.456 124.382 122.820 0.178 0.000 1.855 167 A HA 0.285 4.604 4.320 -0.002 0.000 0.213 167 A C 2.484 180.318 177.584 0.416 0.000 1.195 167 A CA 1.240 53.478 52.037 0.336 0.000 0.610 167 A CB -1.014 18.250 19.000 0.440 0.000 0.837 167 A HN 0.541 nan 8.150 nan 0.000 0.444 168 A N -1.817 121.237 122.820 0.391 0.000 2.169 168 A HA 0.378 4.697 4.320 -0.002 0.000 0.212 168 A C 1.624 179.405 177.584 0.328 0.000 1.153 168 A CA 0.894 53.154 52.037 0.371 0.000 0.756 168 A CB -0.176 19.068 19.000 0.407 0.000 0.813 168 A HN 0.366 nan 8.150 nan 0.000 0.471 169 L N -1.966 119.418 121.223 0.268 0.000 2.731 169 L HA 0.331 4.670 4.340 -0.002 0.000 0.240 169 L C 1.374 178.386 176.870 0.237 0.000 1.120 169 L CA 0.459 55.492 54.840 0.323 0.000 0.913 169 L CB 0.944 43.118 42.059 0.192 0.000 1.213 169 L HN 0.388 nan 8.230 nan 0.000 0.515 170 L N -3.198 118.090 121.223 0.107 0.000 2.603 170 L HA 0.146 4.485 4.340 -0.002 0.000 0.189 170 L C 1.956 178.780 176.870 -0.077 0.000 1.082 170 L CA 1.084 55.928 54.840 0.006 0.000 0.921 170 L CB -0.440 41.600 42.059 -0.031 0.000 1.694 170 L HN 0.010 nan 8.230 nan 0.000 0.491 171 C N 0.172 119.383 119.300 -0.148 0.000 2.396 171 C HA -0.202 4.257 4.460 -0.002 0.000 0.281 171 C C 2.541 177.368 174.990 -0.271 0.000 1.208 171 C CA 1.623 60.434 59.018 -0.345 0.000 1.754 171 C CB -1.125 26.231 27.740 -0.639 0.000 2.044 171 C HN 0.631 nan 8.230 nan 0.000 0.449 172 Y N 1.014 121.304 120.300 -0.016 0.000 2.181 172 Y HA -0.071 4.478 4.550 -0.002 0.000 0.288 172 Y C -0.008 175.844 175.900 -0.080 0.000 1.146 172 Y CA 1.771 59.859 58.100 -0.020 0.000 1.164 172 Y CB -2.106 36.352 38.460 -0.004 0.000 0.982 172 Y HN 0.349 nan 8.280 nan 0.000 0.515 173 P HA -0.198 nan 4.420 nan 0.000 0.218 173 P C 1.289 178.535 177.300 -0.090 0.000 1.148 173 P CA 2.286 65.288 63.100 -0.162 0.000 0.822 173 P CB -0.082 31.387 31.700 -0.385 0.000 0.784 174 A N -0.372 122.407 122.820 -0.068 0.000 1.929 174 A HA 0.013 4.332 4.320 -0.002 0.000 0.216 174 A C 2.252 179.842 177.584 0.010 0.000 1.176 174 A CA 1.655 53.671 52.037 -0.035 0.000 0.628 174 A CB -1.430 17.510 19.000 -0.100 0.000 0.816 174 A HN 0.175 nan 8.150 nan 0.000 0.444 175 A N -0.222 122.579 122.820 -0.032 0.000 1.873 175 A HA -0.126 4.193 4.320 -0.002 0.000 0.215 175 A C 2.156 179.742 177.584 0.002 0.000 1.186 175 A CA 1.322 53.351 52.037 -0.013 0.000 0.616 175 A CB -0.420 18.577 19.000 -0.006 0.000 0.823 175 A HN 0.342 nan 8.150 nan 0.000 0.442 176 R N -1.575 118.926 120.500 0.001 0.000 2.148 176 R HA -0.119 4.219 4.340 -0.002 0.000 0.227 176 R C 1.883 178.160 176.300 -0.039 0.000 1.103 176 R CA 1.384 57.464 56.100 -0.034 0.000 0.983 176 R CB -1.027 29.239 30.300 -0.057 0.000 0.874 176 R HN 0.784 nan 8.270 nan 0.000 0.451 177 Y N 1.425 121.663 120.300 -0.103 0.000 2.224 177 Y HA -0.140 4.409 4.550 -0.002 0.000 0.289 177 Y C 1.852 177.694 175.900 -0.097 0.000 1.146 177 Y CA 1.447 59.485 58.100 -0.103 0.000 1.182 177 Y CB -0.220 38.175 38.460 -0.109 0.000 0.983 177 Y HN -0.075 nan 8.280 nan 0.000 0.524 178 L N -0.662 120.466 121.223 -0.159 0.000 2.341 178 L HA -0.068 4.271 4.340 -0.002 0.000 0.214 178 L C 1.701 178.468 176.870 -0.172 0.000 1.115 178 L CA 0.287 55.007 54.840 -0.199 0.000 0.820 178 L CB -0.362 41.658 42.059 -0.064 0.000 0.944 178 L HN 0.198 nan 8.230 nan 0.000 0.452 179 M N 0.115 119.638 119.600 -0.130 0.000 2.568 179 M HA 0.202 4.681 4.480 -0.002 0.000 0.226 179 M C 1.560 177.787 176.300 -0.121 0.000 1.148 179 M CA 0.551 55.791 55.300 -0.100 0.000 1.007 179 M CB -0.780 31.778 32.600 -0.069 0.000 1.651 179 M HN 0.407 nan 8.290 nan 0.000 0.488 180 G N 0.432 109.123 108.800 -0.182 0.000 2.196 180 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.268 180 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.268 180 G C 1.004 175.825 174.900 -0.131 0.000 0.975 180 G CA 0.955 45.950 45.100 -0.175 0.000 0.648 180 G HN 0.565 nan 8.290 nan 0.000 0.538 181 S N -1.708 113.925 115.700 -0.112 0.000 2.524 181 S HA 0.623 5.092 4.470 -0.002 0.000 0.216 181 S C 0.572 175.128 174.600 -0.073 0.000 0.987 181 S CA 1.098 59.246 58.200 -0.086 0.000 0.909 181 S CB 0.459 63.608 63.200 -0.085 0.000 0.781 181 S HN 0.560 nan 8.310 nan 0.000 0.521 182 M N 2.231 121.789 119.600 -0.069 0.000 2.464 182 M HA 0.462 4.941 4.480 -0.002 0.000 0.308 182 M C -0.541 175.779 176.300 0.033 0.000 1.127 182 M CA -0.218 55.064 55.300 -0.031 0.000 0.913 182 M CB 2.290 34.873 32.600 -0.028 0.000 1.689 182 M HN 0.064 nan 8.290 nan 0.000 0.445 183 T N 4.058 118.638 114.554 0.044 0.000 2.845 183 T HA 0.514 4.863 4.350 -0.002 0.000 0.288 183 T C -1.877 172.916 174.700 0.155 0.000 0.980 183 T CA -1.897 60.258 62.100 0.091 0.000 1.071 183 T CB 0.974 69.860 68.868 0.029 0.000 0.941 183 T HN 0.593 nan 8.240 nan 0.000 0.487 184 P HA -0.215 nan 4.420 nan 0.000 0.216 184 P C 1.152 178.370 177.300 -0.135 0.000 1.157 184 P CA 1.544 64.651 63.100 0.011 0.000 0.880 184 P CB 0.222 31.951 31.700 0.048 0.000 0.791 185 Q N 0.050 119.769 119.800 -0.136 0.000 2.061 185 Q HA -0.124 4.215 4.340 -0.002 0.000 0.204 185 Q C 2.560 178.554 176.000 -0.011 0.000 0.984 185 Q CA 2.367 58.103 55.803 -0.112 0.000 0.846 185 Q CB -1.190 27.533 28.738 -0.025 0.000 0.902 185 Q HN 0.253 nan 8.270 nan 0.000 0.421 186 A N 0.060 122.884 122.820 0.007 0.000 1.902 186 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 186 A C 2.335 179.897 177.584 -0.036 0.000 1.181 186 A CA 1.515 53.575 52.037 0.039 0.000 0.623 186 A CB -0.837 18.168 19.000 0.009 0.000 0.818 186 A HN 0.228 nan 8.150 nan 0.000 0.443 187 V N 0.418 120.256 119.914 -0.128 0.000 2.282 187 V HA -0.268 3.850 4.120 -0.002 0.000 0.249 187 V C 2.299 178.331 176.094 -0.103 0.000 1.057 187 V CA 1.892 64.077 62.300 -0.193 0.000 1.032 187 V CB -0.858 30.893 31.823 -0.119 0.000 0.645 187 V HN 0.582 nan 8.190 nan 0.000 0.447 188 L N -0.133 121.017 121.223 -0.123 0.000 2.622 188 L HA 0.044 4.382 4.340 -0.002 0.000 0.233 188 L C 2.340 179.224 176.870 0.024 0.000 1.156 188 L CA 0.787 55.543 54.840 -0.141 0.000 0.866 188 L CB -0.752 41.162 42.059 -0.242 0.000 0.980 188 L HN 0.385 nan 8.230 nan 0.000 0.448 189 A N -0.451 122.460 122.820 0.151 0.000 1.943 189 A HA -0.024 4.294 4.320 -0.002 0.000 0.213 189 A C 1.808 179.524 177.584 0.219 0.000 1.181 189 A CA 0.457 52.605 52.037 0.185 0.000 0.653 189 A CB -0.263 18.875 19.000 0.230 0.000 0.833 189 A HN 0.226 nan 8.150 nan 0.000 0.451 190 F N -0.562 119.372 119.950 -0.026 0.000 2.206 190 F HA -0.058 4.468 4.527 -0.002 0.000 0.298 190 F C 2.392 178.169 175.800 -0.039 0.000 1.090 190 F CA 0.683 58.672 58.000 -0.019 0.000 1.323 190 F CB -0.798 38.196 39.000 -0.009 0.000 1.028 190 F HN 0.075 nan 8.300 nan 0.000 0.492 191 V N -0.008 119.989 119.914 0.138 0.000 2.295 191 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 191 V C 2.457 178.555 176.094 0.005 0.000 1.049 191 V CA 1.888 64.191 62.300 0.004 0.000 1.024 191 V CB -0.866 30.870 31.823 -0.144 0.000 0.648 191 V HN 0.297 nan 8.190 nan 0.000 0.447 192 A N -1.465 121.366 122.820 0.019 0.000 2.216 192 A HA -0.033 4.286 4.320 -0.002 0.000 0.214 192 A C 2.042 179.636 177.584 0.017 0.000 1.160 192 A CA 1.353 53.406 52.037 0.027 0.000 0.725 192 A CB -0.298 18.729 19.000 0.045 0.000 0.784 192 A HN 0.570 nan 8.150 nan 0.000 0.472 193 L N -0.867 120.360 121.223 0.006 0.000 2.425 193 L HA 0.275 4.614 4.340 -0.002 0.000 0.215 193 L C 0.248 177.106 176.870 -0.020 0.000 1.065 193 L CA -0.195 54.630 54.840 -0.025 0.000 0.842 193 L CB -0.038 41.971 42.059 -0.084 0.000 1.033 193 L HN 0.214 nan 8.230 nan 0.000 0.474 194 I N 3.875 124.443 120.570 -0.003 0.000 3.417 194 I HA -0.123 4.046 4.170 -0.002 0.000 0.317 194 I C -1.692 174.422 176.117 -0.004 0.000 1.257 194 I CA -0.723 60.578 61.300 0.000 0.000 1.379 194 I CB -0.567 37.441 38.000 0.013 0.000 1.419 194 I HN 0.014 nan 8.210 nan 0.000 0.507 195 P HA 0.019 nan 4.420 nan 0.000 0.267 195 P C -2.407 174.895 177.300 0.003 0.000 1.201 195 P CA -0.987 62.107 63.100 -0.010 0.000 0.775 195 P CB -0.411 31.277 31.700 -0.020 0.000 0.854 196 P HA -0.019 nan 4.420 nan 0.000 0.260 196 P C -0.102 177.211 177.300 0.022 0.000 1.172 196 P CA 0.870 63.978 63.100 0.013 0.000 0.760 196 P CB -0.270 31.437 31.700 0.012 0.000 0.773 197 T N 5.019 119.585 114.554 0.021 0.000 2.817 197 T HA 0.116 4.464 4.350 -0.002 0.000 0.295 197 T C 0.738 175.464 174.700 0.043 0.000 0.958 197 T CA -0.058 62.058 62.100 0.026 0.000 1.157 197 T CB -0.204 68.664 68.868 0.001 0.000 0.898 197 T HN 0.188 nan 8.240 nan 0.000 0.536 198 L N 6.035 127.298 121.223 0.066 0.000 2.466 198 L HA 0.341 4.679 4.340 -0.002 0.000 0.257 198 L C -1.490 175.445 176.870 0.107 0.000 1.189 198 L CA -2.106 52.787 54.840 0.087 0.000 0.813 198 L CB 0.379 42.503 42.059 0.108 0.000 1.118 198 L HN 0.392 nan 8.230 nan 0.000 0.471 199 P HA 0.105 nan 4.420 nan 0.000 0.278 199 P C 0.273 177.657 177.300 0.140 0.000 1.238 199 P CA 0.126 63.300 63.100 0.124 0.000 0.794 199 P CB 1.186 32.943 31.700 0.096 0.000 0.955 200 G N 1.709 110.602 108.800 0.155 0.000 2.147 200 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.244 200 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.244 200 G C 0.126 175.155 174.900 0.215 0.000 1.005 200 G CA 0.032 45.200 45.100 0.113 0.000 0.713 200 G HN 0.600 nan 8.290 nan 0.000 0.515 201 T N 2.025 116.762 114.554 0.306 0.000 3.455 201 T HA 0.303 4.652 4.350 -0.002 0.000 0.286 201 T C 0.306 175.206 174.700 0.334 0.000 1.157 201 T CA -0.334 61.953 62.100 0.312 0.000 1.090 201 T CB -0.012 68.927 68.868 0.118 0.000 1.112 201 T HN 0.388 nan 8.240 nan 0.000 0.779 202 N N 3.687 122.610 118.700 0.371 0.000 2.437 202 N HA 0.269 5.008 4.740 -0.002 0.000 0.243 202 N C -0.424 175.315 175.510 0.383 0.000 1.041 202 N CA -0.225 53.071 53.050 0.410 0.000 0.940 202 N CB 1.147 39.921 38.487 0.478 0.000 1.133 202 N HN 0.527 nan 8.380 nan 0.000 0.506 203 I N 2.046 122.741 120.570 0.208 0.000 2.307 203 I HA 0.140 4.309 4.170 -0.002 0.000 0.289 203 I C 0.006 176.253 176.117 0.217 0.000 1.021 203 I CA -0.884 60.527 61.300 0.184 0.000 1.224 203 I CB 1.184 39.181 38.000 -0.006 0.000 1.376 203 I HN 0.045 nan 8.210 nan 0.000 0.470 204 V N 7.788 127.880 119.914 0.297 0.000 2.339 204 V HA 0.265 4.384 4.120 -0.002 0.000 0.261 204 V C 0.592 176.811 176.094 0.209 0.000 1.058 204 V CA -0.243 62.227 62.300 0.283 0.000 0.897 204 V CB 0.031 31.999 31.823 0.241 0.000 1.052 204 V HN 0.543 nan 8.190 nan 0.000 0.480 205 L N 3.526 124.855 121.223 0.176 0.000 2.657 205 L HA 0.862 5.201 4.340 -0.002 0.000 0.240 205 L C 0.946 177.902 176.870 0.143 0.000 1.151 205 L CA -0.345 54.578 54.840 0.138 0.000 0.831 205 L CB 0.756 42.898 42.059 0.139 0.000 1.539 205 L HN 0.670 nan 8.230 nan 0.000 0.511 206 G N -1.235 107.628 108.800 0.105 0.000 2.680 206 G HA2 0.720 4.679 3.960 -0.002 0.000 0.290 206 G HA3 0.720 4.679 3.960 -0.002 0.000 0.290 206 G C -1.960 172.994 174.900 0.090 0.000 1.355 206 G CA -0.397 44.807 45.100 0.173 0.000 0.903 206 G HN 0.725 nan 8.290 nan 0.000 0.474 207 A N -0.176 122.722 122.820 0.129 0.000 2.402 207 A HA 0.763 5.082 4.320 -0.002 0.000 0.291 207 A C -1.713 175.906 177.584 0.059 0.000 1.051 207 A CA -0.414 51.656 52.037 0.055 0.000 0.716 207 A CB 1.713 20.744 19.000 0.050 0.000 1.223 207 A HN 1.370 nan 8.150 nan 0.000 0.425 208 L N 3.745 124.960 121.223 -0.013 0.000 2.611 208 L HA 0.612 4.951 4.340 -0.002 0.000 0.260 208 L C -2.561 174.309 176.870 0.000 0.000 0.924 208 L CA -1.042 53.799 54.840 0.002 0.000 0.901 208 L CB 2.415 44.454 42.059 -0.032 0.000 1.369 208 L HN 0.573 nan 8.230 nan 0.000 0.415 209 P HA 0.048 nan 4.420 nan 0.000 0.268 209 P C 0.463 177.809 177.300 0.076 0.000 1.204 209 P CA 0.063 63.190 63.100 0.044 0.000 0.768 209 P CB 0.926 32.650 31.700 0.040 0.000 0.842 210 E N 2.649 122.895 120.200 0.077 0.000 2.132 210 E HA -0.330 4.019 4.350 -0.002 0.000 0.218 210 E C 1.213 177.864 176.600 0.084 0.000 1.058 210 E CA 2.447 58.908 56.400 0.103 0.000 0.882 210 E CB -0.118 29.620 29.700 0.063 0.000 0.774 210 E HN 0.602 nan 8.360 nan 0.000 0.467 211 D N -0.210 120.221 120.400 0.051 0.000 2.103 211 D HA -0.276 4.363 4.640 -0.002 0.000 0.190 211 D C 2.216 178.538 176.300 0.036 0.000 0.997 211 D CA 1.492 55.511 54.000 0.032 0.000 0.833 211 D CB -0.721 40.093 40.800 0.024 0.000 0.961 211 D HN 0.194 nan 8.370 nan 0.000 0.447 212 R N 0.258 120.790 120.500 0.053 0.000 2.148 212 R HA -0.166 4.172 4.340 -0.002 0.000 0.227 212 R C 2.651 179.001 176.300 0.085 0.000 1.103 212 R CA 1.142 57.275 56.100 0.055 0.000 0.983 212 R CB -0.405 29.928 30.300 0.055 0.000 0.874 212 R HN 0.473 nan 8.270 nan 0.000 0.451 213 H N -0.031 119.027 119.070 -0.021 0.000 2.326 213 H HA -0.072 4.483 4.556 -0.002 0.000 0.301 213 H C 2.032 177.331 175.328 -0.049 0.000 1.081 213 H CA 1.683 57.704 56.048 -0.045 0.000 1.334 213 H CB 0.076 29.806 29.762 -0.053 0.000 1.385 213 H HN 0.199 nan 8.280 nan 0.000 0.504 214 I N 1.075 121.562 120.570 -0.139 0.000 2.127 214 I HA -0.303 3.866 4.170 -0.002 0.000 0.241 214 I C 2.583 178.631 176.117 -0.115 0.000 1.075 214 I CA 1.672 62.860 61.300 -0.187 0.000 1.334 214 I CB -0.467 37.479 38.000 -0.090 0.000 1.040 214 I HN 0.453 nan 8.210 nan 0.000 0.405 215 D N 0.955 121.324 120.400 -0.051 0.000 2.158 215 D HA -0.225 4.414 4.640 -0.002 0.000 0.197 215 D C 2.274 178.556 176.300 -0.031 0.000 0.995 215 D CA 1.436 55.419 54.000 -0.029 0.000 0.846 215 D CB 0.083 40.880 40.800 -0.005 0.000 0.941 215 D HN 0.324 nan 8.370 nan 0.000 0.456 216 R N -0.175 120.310 120.500 -0.026 0.000 2.066 216 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 216 R C 2.573 178.848 176.300 -0.043 0.000 1.131 216 R CA 0.612 56.703 56.100 -0.015 0.000 0.955 216 R CB -0.500 29.813 30.300 0.023 0.000 0.851 216 R HN 0.206 nan 8.270 nan 0.000 0.432 217 L N 0.897 122.059 121.223 -0.103 0.000 2.079 217 L HA -0.113 4.226 4.340 -0.002 0.000 0.210 217 L C 1.716 178.547 176.870 -0.066 0.000 1.081 217 L CA 1.842 56.617 54.840 -0.109 0.000 0.752 217 L CB -0.360 41.577 42.059 -0.205 0.000 0.896 217 L HN 0.100 nan 8.230 nan 0.000 0.433 218 A N -1.512 121.270 122.820 -0.063 0.000 2.346 218 A HA 0.102 4.421 4.320 -0.002 0.000 0.242 218 A C 1.246 178.813 177.584 -0.029 0.000 1.323 218 A CA 0.129 52.139 52.037 -0.044 0.000 0.940 218 A CB -0.487 18.489 19.000 -0.041 0.000 0.943 218 A HN 0.285 nan 8.150 nan 0.000 0.501 219 K N 0.194 120.579 120.400 -0.024 0.000 2.501 219 K HA 0.171 4.490 4.320 -0.002 0.000 0.204 219 K C 0.028 176.623 176.600 -0.009 0.000 1.067 219 K CA 0.070 56.349 56.287 -0.013 0.000 1.060 219 K CB 0.681 33.177 32.500 -0.007 0.000 0.873 219 K HN 0.576 nan 8.250 nan 0.000 0.540 220 R N 0.734 121.226 120.500 -0.014 0.000 2.764 220 R HA 0.197 4.536 4.340 -0.002 0.000 0.250 220 R C -2.063 174.225 176.300 -0.020 0.000 1.122 220 R CA -0.256 55.839 56.100 -0.009 0.000 1.022 220 R CB 1.187 31.490 30.300 0.004 0.000 1.266 220 R HN -0.010 nan 8.270 nan 0.000 0.454 221 Q N 3.005 122.789 119.800 -0.026 0.000 2.323 221 Q HA 0.472 4.810 4.340 -0.002 0.000 0.271 221 Q C -0.721 175.250 176.000 -0.048 0.000 1.048 221 Q CA -0.770 55.002 55.803 -0.052 0.000 0.792 221 Q CB 1.602 30.299 28.738 -0.068 0.000 1.280 221 Q HN 0.521 nan 8.270 nan 0.000 0.441 222 R N 2.664 123.122 120.500 -0.070 0.000 2.863 222 R HA 0.219 4.558 4.340 -0.002 0.000 0.273 222 R C -2.041 174.231 176.300 -0.047 0.000 1.057 222 R CA -1.345 54.728 56.100 -0.045 0.000 1.191 222 R CB -0.418 29.847 30.300 -0.057 0.000 1.104 222 R HN 0.614 nan 8.270 nan 0.000 0.519 223 P HA 0.064 nan 4.420 nan 0.000 0.274 223 P C 0.101 177.395 177.300 -0.011 0.000 1.291 223 P CA 0.280 63.382 63.100 0.003 0.000 0.815 223 P CB 0.166 31.889 31.700 0.038 0.000 0.897 224 G N 2.071 110.852 108.800 -0.031 0.000 2.198 224 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.257 224 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.257 224 G C -0.142 174.716 174.900 -0.070 0.000 1.042 224 G CA -0.067 45.016 45.100 -0.027 0.000 0.791 224 G HN 0.675 nan 8.290 nan 0.000 0.502 225 E N -0.533 119.556 120.200 -0.184 0.000 2.195 225 E HA 0.707 5.056 4.350 -0.002 0.000 0.271 225 E C 0.323 176.686 176.600 -0.395 0.000 0.923 225 E CA -1.059 55.048 56.400 -0.489 0.000 0.790 225 E CB 1.157 30.479 29.700 -0.630 0.000 1.155 225 E HN 0.259 nan 8.360 nan 0.000 0.402 226 R N 1.737 121.974 120.500 -0.438 0.000 2.797 226 R HA 0.500 4.839 4.340 -0.002 0.000 0.251 226 R C -0.857 175.365 176.300 -0.130 0.000 1.107 226 R CA -0.661 55.348 56.100 -0.151 0.000 1.084 226 R CB 1.033 31.345 30.300 0.020 0.000 1.205 226 R HN 0.452 nan 8.270 nan 0.000 0.515 227 L N 1.122 122.323 121.223 -0.036 0.000 2.265 227 L HA 0.365 4.704 4.340 -0.002 0.000 0.289 227 L C -1.142 175.773 176.870 0.075 0.000 1.033 227 L CA -0.012 54.834 54.840 0.009 0.000 0.814 227 L CB 0.898 42.943 42.059 -0.023 0.000 1.203 227 L HN 0.459 nan 8.230 nan 0.000 0.423 228 D N 4.848 125.341 120.400 0.155 0.000 2.469 228 D HA 0.153 4.792 4.640 -0.002 0.000 0.251 228 D C 0.807 177.177 176.300 0.117 0.000 1.173 228 D CA -0.497 53.589 54.000 0.144 0.000 0.882 228 D CB 1.441 42.356 40.800 0.192 0.000 1.129 228 D HN 0.362 nan 8.370 nan 0.000 0.549 229 L N 2.701 123.960 121.223 0.060 0.000 2.083 229 L HA -0.070 4.269 4.340 -0.002 0.000 0.209 229 L C 2.345 179.245 176.870 0.050 0.000 1.083 229 L CA 1.343 56.204 54.840 0.036 0.000 0.752 229 L CB -1.718 40.349 42.059 0.013 0.000 0.899 229 L HN 0.454 nan 8.230 nan 0.000 0.433 230 A N -0.462 122.389 122.820 0.051 0.000 1.873 230 A HA -0.248 4.071 4.320 -0.002 0.000 0.215 230 A C 2.297 179.920 177.584 0.066 0.000 1.186 230 A CA 1.860 53.922 52.037 0.042 0.000 0.616 230 A CB -0.507 18.507 19.000 0.024 0.000 0.823 230 A HN 0.356 nan 8.150 nan 0.000 0.442 231 M N -0.640 119.016 119.600 0.093 0.000 2.279 231 M HA -0.032 4.447 4.480 -0.002 0.000 0.264 231 M C 1.730 178.172 176.300 0.237 0.000 1.062 231 M CA 1.380 56.758 55.300 0.130 0.000 1.099 231 M CB -0.705 31.960 32.600 0.109 0.000 1.394 231 M HN 0.385 nan 8.290 nan 0.000 0.426 232 L N 0.027 121.379 121.223 0.214 0.000 1.982 232 L HA 0.041 4.380 4.340 -0.002 0.000 0.206 232 L C 2.377 179.323 176.870 0.126 0.000 1.078 232 L CA 1.918 56.858 54.840 0.166 0.000 0.749 232 L CB -1.119 40.952 42.059 0.019 0.000 0.894 232 L HN 0.297 nan 8.230 nan 0.000 0.436 233 A N -0.315 122.553 122.820 0.081 0.000 1.997 233 A HA -0.283 4.035 4.320 -0.002 0.000 0.221 233 A C 2.353 179.976 177.584 0.065 0.000 1.172 233 A CA 2.164 54.240 52.037 0.066 0.000 0.645 233 A CB -1.264 17.760 19.000 0.040 0.000 0.813 233 A HN 0.661 nan 8.150 nan 0.000 0.454 234 A N -0.281 122.582 122.820 0.072 0.000 1.835 234 A HA -0.084 4.235 4.320 -0.002 0.000 0.215 234 A C 2.077 179.697 177.584 0.059 0.000 1.199 234 A CA 1.734 53.801 52.037 0.050 0.000 0.615 234 A CB -0.734 18.294 19.000 0.046 0.000 0.838 234 A HN 0.596 nan 8.150 nan 0.000 0.444 235 I N 0.195 120.839 120.570 0.122 0.000 2.194 235 I HA -0.254 3.915 4.170 -0.002 0.000 0.246 235 I C 2.444 178.660 176.117 0.165 0.000 1.093 235 I CA 1.580 62.957 61.300 0.129 0.000 1.355 235 I CB -0.461 37.721 38.000 0.305 0.000 1.046 235 I HN 0.294 nan 8.210 nan 0.000 0.413 236 R N -0.574 120.017 120.500 0.152 0.000 2.159 236 R HA -0.161 4.178 4.340 -0.002 0.000 0.237 236 R C 2.388 178.740 176.300 0.087 0.000 1.131 236 R CA 1.163 57.338 56.100 0.124 0.000 0.982 236 R CB -0.390 29.970 30.300 0.101 0.000 0.868 236 R HN 0.381 nan 8.270 nan 0.000 0.453 237 R N 0.239 120.768 120.500 0.047 0.000 2.161 237 R HA -0.018 4.321 4.340 -0.002 0.000 0.213 237 R C 1.957 178.233 176.300 -0.041 0.000 1.055 237 R CA 0.707 56.808 56.100 0.002 0.000 0.996 237 R CB 0.321 30.613 30.300 -0.013 0.000 0.901 237 R HN 0.075 nan 8.270 nan 0.000 0.456 238 V N -0.753 119.120 119.914 -0.069 0.000 2.407 238 V HA -0.163 3.956 4.120 -0.002 0.000 0.245 238 V C 1.469 177.418 176.094 -0.243 0.000 1.041 238 V CA 1.222 63.408 62.300 -0.190 0.000 1.040 238 V CB -0.647 31.009 31.823 -0.278 0.000 0.671 238 V HN 0.227 nan 8.190 nan 0.000 0.455 239 Y N 1.863 122.114 120.300 -0.081 0.000 2.680 239 Y HA 0.107 4.655 4.550 -0.002 0.000 0.303 239 Y C 2.176 178.051 175.900 -0.041 0.000 1.166 239 Y CA 1.012 59.077 58.100 -0.059 0.000 1.344 239 Y CB -0.442 37.989 38.460 -0.047 0.000 1.002 239 Y HN 0.277 nan 8.280 nan 0.000 0.537 240 G N -1.333 107.495 108.800 0.046 0.000 2.763 240 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.205 240 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.205 240 G C 1.458 176.345 174.900 -0.022 0.000 1.137 240 G CA -0.038 45.077 45.100 0.026 0.000 0.839 240 G HN 0.173 nan 8.290 nan 0.000 0.596 241 L N 0.449 121.635 121.223 -0.061 0.000 2.129 241 L HA -0.065 4.273 4.340 -0.002 0.000 0.212 241 L C 2.721 179.522 176.870 -0.114 0.000 1.087 241 L CA 1.119 55.903 54.840 -0.094 0.000 0.757 241 L CB -0.610 41.370 42.059 -0.132 0.000 0.896 241 L HN 0.271 nan 8.230 nan 0.000 0.434 242 L N 0.434 121.578 121.223 -0.132 0.000 2.034 242 L HA -0.010 4.329 4.340 -0.002 0.000 0.203 242 L C 2.428 179.253 176.870 -0.074 0.000 1.074 242 L CA 1.584 56.339 54.840 -0.142 0.000 0.748 242 L CB -0.368 41.563 42.059 -0.212 0.000 0.905 242 L HN 0.077 nan 8.230 nan 0.000 0.439 243 A N -0.735 122.067 122.820 -0.030 0.000 2.255 243 A HA -0.060 4.259 4.320 -0.002 0.000 0.206 243 A C 1.570 179.160 177.584 0.009 0.000 1.193 243 A CA 1.147 53.184 52.037 0.001 0.000 0.794 243 A CB -0.815 18.211 19.000 0.043 0.000 0.794 243 A HN 0.624 nan 8.150 nan 0.000 0.481 244 N N -1.552 117.151 118.700 0.004 0.000 2.516 244 N HA -0.011 4.728 4.740 -0.002 0.000 0.197 244 N C 1.550 177.102 175.510 0.071 0.000 1.064 244 N CA 1.423 54.491 53.050 0.031 0.000 0.866 244 N CB 0.082 38.573 38.487 0.008 0.000 1.255 244 N HN 0.243 nan 8.380 nan 0.000 0.447 245 T N 0.764 115.339 114.554 0.036 0.000 2.867 245 T HA -0.074 4.275 4.350 -0.002 0.000 0.268 245 T C 1.962 176.794 174.700 0.219 0.000 1.057 245 T CA 1.365 63.544 62.100 0.131 0.000 1.136 245 T CB -0.260 68.594 68.868 -0.023 0.000 0.874 245 T HN 0.092 nan 8.240 nan 0.000 0.466 246 V N 1.658 121.623 119.914 0.085 0.000 2.214 246 V HA -0.220 3.898 4.120 -0.002 0.000 0.244 246 V C 2.425 178.567 176.094 0.081 0.000 1.045 246 V CA 1.950 64.277 62.300 0.047 0.000 0.993 246 V CB -1.128 30.672 31.823 -0.037 0.000 0.633 246 V HN 0.271 nan 8.190 nan 0.000 0.449 247 R N 0.075 120.616 120.500 0.068 0.000 2.162 247 R HA -0.324 4.015 4.340 -0.002 0.000 0.245 247 R C 2.389 178.765 176.300 0.128 0.000 1.129 247 R CA 2.774 58.920 56.100 0.077 0.000 0.940 247 R CB -0.992 29.357 30.300 0.081 0.000 0.875 247 R HN 0.726 nan 8.270 nan 0.000 0.437 248 Y N 0.800 121.126 120.300 0.043 0.000 2.128 248 Y HA -0.235 4.314 4.550 -0.002 0.000 0.284 248 Y C 1.903 177.840 175.900 0.063 0.000 1.154 248 Y CA 2.122 60.257 58.100 0.059 0.000 1.149 248 Y CB -0.374 38.149 38.460 0.105 0.000 0.976 248 Y HN 0.125 nan 8.280 nan 0.000 0.505 249 L N 0.328 121.591 121.223 0.066 0.000 2.046 249 L HA -0.252 4.087 4.340 -0.002 0.000 0.208 249 L C 2.645 179.462 176.870 -0.089 0.000 1.077 249 L CA 1.642 56.438 54.840 -0.072 0.000 0.747 249 L CB -0.728 41.420 42.059 0.147 0.000 0.896 249 L HN 0.341 nan 8.230 nan 0.000 0.432 250 Q N -0.817 118.964 119.800 -0.030 0.000 2.234 250 Q HA -0.193 4.145 4.340 -0.002 0.000 0.206 250 Q C 1.637 177.604 176.000 -0.055 0.000 0.980 250 Q CA 1.235 57.015 55.803 -0.039 0.000 0.869 250 Q CB -0.236 28.486 28.738 -0.027 0.000 0.912 250 Q HN 0.553 nan 8.270 nan 0.000 0.436 251 C N 0.701 119.953 119.300 -0.079 0.000 2.353 251 C HA 0.344 4.803 4.460 -0.002 0.000 0.338 251 C C 1.359 176.265 174.990 -0.141 0.000 1.343 251 C CA 0.106 59.072 59.018 -0.086 0.000 1.760 251 C CB -1.071 26.633 27.740 -0.060 0.000 2.111 251 C HN 0.749 nan 8.230 nan 0.000 0.576 252 G N 0.843 109.551 108.800 -0.154 0.000 2.143 252 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.248 252 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.248 252 G C 0.368 175.107 174.900 -0.269 0.000 0.991 252 G CA 0.032 45.033 45.100 -0.166 0.000 0.689 252 G HN 0.833 nan 8.290 nan 0.000 0.522 253 G N -0.205 108.299 108.800 -0.493 0.000 2.361 253 G HA2 0.517 4.476 3.960 -0.002 0.000 0.260 253 G HA3 0.517 4.476 3.960 -0.002 0.000 0.260 253 G C 0.105 174.709 174.900 -0.493 0.000 1.261 253 G CA 0.945 45.504 45.100 -0.902 0.000 0.897 253 G HN 1.160 nan 8.290 nan 0.000 0.499 254 S N 2.980 118.542 115.700 -0.230 0.000 2.552 254 S HA 0.333 4.802 4.470 -0.002 0.000 0.314 254 S C 1.029 175.626 174.600 -0.004 0.000 1.099 254 S CA -0.970 57.166 58.200 -0.106 0.000 1.070 254 S CB 0.412 63.522 63.200 -0.150 0.000 0.998 254 S HN 0.743 nan 8.310 nan 0.000 0.474 255 W N 6.341 127.522 121.300 -0.199 0.000 2.374 255 W HA -0.146 4.513 4.660 -0.002 0.000 0.288 255 W C 0.920 177.356 176.519 -0.140 0.000 1.218 255 W CA 0.683 57.811 57.345 -0.362 0.000 1.245 255 W CB -0.441 28.231 29.460 -1.313 0.000 1.126 255 W HN 0.649 nan 8.180 nan 0.000 0.545 256 R N 1.344 121.277 120.500 -0.946 0.000 2.073 256 R HA -0.165 4.174 4.340 -0.002 0.000 0.229 256 R C 2.460 178.583 176.300 -0.294 0.000 1.120 256 R CA 2.251 57.792 56.100 -0.931 0.000 0.967 256 R CB -0.651 29.010 30.300 -1.064 0.000 0.862 256 R HN 0.457 nan 8.270 nan 0.000 0.436 257 E N 0.298 120.384 120.200 -0.191 0.000 2.274 257 E HA -0.161 4.187 4.350 -0.002 0.000 0.194 257 E C 0.424 177.052 176.600 0.047 0.000 0.996 257 E CA 1.272 57.635 56.400 -0.062 0.000 0.840 257 E CB 0.127 29.788 29.700 -0.065 0.000 0.772 257 E HN 0.240 nan 8.360 nan 0.000 0.491 258 D N -0.227 120.247 120.400 0.124 0.000 2.389 258 D HA -0.018 4.621 4.640 -0.002 0.000 0.206 258 D C 1.060 177.553 176.300 0.321 0.000 1.055 258 D CA -0.110 54.024 54.000 0.223 0.000 0.856 258 D CB -0.465 40.514 40.800 0.298 0.000 0.957 258 D HN 0.321 nan 8.370 nan 0.000 0.509 259 W N 1.994 123.350 121.300 0.093 0.000 2.290 259 W HA -0.251 4.408 4.660 -0.001 0.000 0.323 259 W C 1.927 178.513 176.519 0.112 0.000 1.260 259 W CA 1.625 59.064 57.345 0.157 0.000 1.266 259 W CB -0.231 29.334 29.460 0.175 0.000 1.149 259 W HN 0.078 nan 8.180 nan 0.000 0.482 260 G N -0.237 108.661 108.800 0.163 0.000 2.615 260 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.213 260 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.213 260 G C 1.220 176.104 174.900 -0.027 0.000 1.135 260 G CA 0.642 45.754 45.100 0.021 0.000 0.772 260 G HN 0.454 nan 8.290 nan 0.000 0.542 261 Q N -0.727 119.069 119.800 -0.006 0.000 2.212 261 Q HA 0.228 4.566 4.340 -0.002 0.000 0.199 261 Q C 2.460 178.408 176.000 -0.086 0.000 0.950 261 Q CA 0.226 56.023 55.803 -0.009 0.000 0.863 261 Q CB -0.045 28.731 28.738 0.063 0.000 0.944 261 Q HN 0.426 nan 8.270 nan 0.000 0.465 262 L N 0.147 121.258 121.223 -0.187 0.000 2.109 262 L HA -0.138 4.200 4.340 -0.002 0.000 0.207 262 L C 2.287 178.983 176.870 -0.289 0.000 1.086 262 L CA 0.796 55.456 54.840 -0.300 0.000 0.760 262 L CB -0.379 41.324 42.059 -0.593 0.000 0.910 262 L HN 0.183 nan 8.230 nan 0.000 0.437 263 S N -0.489 115.029 115.700 -0.304 0.000 2.372 263 S HA -0.022 4.447 4.470 -0.002 0.000 0.227 263 S C 1.002 175.531 174.600 -0.119 0.000 1.044 263 S CA 1.064 59.144 58.200 -0.201 0.000 1.050 263 S CB -0.358 62.758 63.200 -0.139 0.000 0.901 263 S HN 0.675 nan 8.310 nan 0.000 0.447 281 R N 2.577 123.135 120.500 0.098 0.000 2.309 281 R HA 0.358 4.697 4.340 -0.002 0.000 0.331 281 R C -2.214 174.185 176.300 0.165 0.000 1.116 281 R CA -0.797 55.363 56.100 0.101 0.000 0.970 281 R CB 0.616 30.960 30.300 0.074 0.000 1.024 281 R HN 0.266 nan 8.270 nan 0.000 0.472 282 P HA 0.231 nan 4.420 nan 0.000 0.282 282 P C -0.603 176.868 177.300 0.286 0.000 1.259 282 P CA -0.324 62.923 63.100 0.246 0.000 0.826 282 P CB 1.266 33.068 31.700 0.170 0.000 1.064 283 H N 0.004 119.131 119.070 0.096 0.000 2.748 283 H HA 0.235 4.790 4.556 -0.002 0.000 0.315 283 H C 0.929 176.179 175.328 -0.130 0.000 1.429 283 H CA -0.758 55.352 56.048 0.104 0.000 1.444 283 H CB 1.392 31.205 29.762 0.086 0.000 1.827 283 H HN 0.244 nan 8.280 nan 0.000 0.754 284 I N 1.252 121.883 120.570 0.101 0.000 2.423 284 I HA -0.141 4.028 4.170 -0.002 0.000 0.254 284 I C 2.191 178.320 176.117 0.021 0.000 1.151 284 I CA 1.484 62.784 61.300 0.001 0.000 1.421 284 I CB -0.722 37.406 38.000 0.213 0.000 1.079 284 I HN 0.755 nan 8.210 nan 0.000 0.431 285 G N -0.708 108.117 108.800 0.042 0.000 2.598 285 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.215 285 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.215 285 G C 1.094 175.982 174.900 -0.021 0.000 1.131 285 G CA 0.708 45.807 45.100 -0.002 0.000 0.785 285 G HN 0.418 nan 8.290 nan 0.000 0.539 286 D N 0.141 120.526 120.400 -0.026 0.000 2.395 286 D HA 0.082 4.721 4.640 -0.002 0.000 0.213 286 D C 1.203 177.457 176.300 -0.076 0.000 1.110 286 D CA 0.295 54.274 54.000 -0.034 0.000 0.835 286 D CB 0.695 41.500 40.800 0.009 0.000 0.965 286 D HN 0.390 nan 8.370 nan 0.000 0.505 287 T N -2.630 111.867 114.554 -0.095 0.000 2.952 287 T HA 0.397 4.746 4.350 -0.002 0.000 0.286 287 T C 1.566 176.202 174.700 -0.106 0.000 1.024 287 T CA -0.713 61.326 62.100 -0.102 0.000 1.029 287 T CB 1.549 70.393 68.868 -0.040 0.000 1.094 287 T HN -0.169 nan 8.240 nan 0.000 0.515 288 L N -0.143 120.939 121.223 -0.234 0.000 2.191 288 L HA 0.017 4.356 4.340 -0.002 0.000 0.212 288 L C 2.176 178.904 176.870 -0.238 0.000 1.103 288 L CA 1.071 55.742 54.840 -0.283 0.000 0.769 288 L CB -0.735 41.142 42.059 -0.302 0.000 0.908 288 L HN 0.623 nan 8.230 nan 0.000 0.438 289 F N 0.495 120.462 119.950 0.029 0.000 2.271 289 F HA -0.275 4.251 4.527 -0.002 0.000 0.302 289 F C 2.720 178.634 175.800 0.190 0.000 1.063 289 F CA 1.661 59.764 58.000 0.171 0.000 1.362 289 F CB -1.423 37.702 39.000 0.208 0.000 1.060 289 F HN 0.276 nan 8.300 nan 0.000 0.521 290 T N -1.613 113.017 114.554 0.128 0.000 2.701 290 T HA -0.184 4.165 4.350 -0.002 0.000 0.263 290 T C 2.031 176.642 174.700 -0.148 0.000 1.040 290 T CA 1.198 63.290 62.100 -0.013 0.000 1.147 290 T CB -1.005 67.818 68.868 -0.075 0.000 0.865 290 T HN 0.334 nan 8.240 nan 0.000 0.426 291 L N -0.344 120.636 121.223 -0.406 0.000 2.357 291 L HA -0.053 4.285 4.340 -0.002 0.000 0.220 291 L C 1.728 178.097 176.870 -0.834 0.000 1.123 291 L CA 1.260 55.701 54.840 -0.666 0.000 0.782 291 L CB -0.943 40.504 42.059 -1.019 0.000 0.910 291 L HN 0.232 nan 8.230 nan 0.000 0.442 292 F N -1.327 118.600 119.950 -0.039 0.000 2.664 292 F HA 0.174 4.700 4.527 -0.002 0.000 0.303 292 F C 1.781 177.667 175.800 0.144 0.000 1.092 292 F CA -0.207 57.763 58.000 -0.051 0.000 1.305 292 F CB -0.219 38.707 39.000 -0.124 0.000 1.054 292 F HN -0.143 nan 8.300 nan 0.000 0.565 293 R N 1.547 122.184 120.500 0.228 0.000 3.541 293 R HA 0.426 4.765 4.340 -0.002 0.000 0.277 293 R C -0.170 176.199 176.300 0.115 0.000 1.539 293 R CA -0.107 56.114 56.100 0.200 0.000 1.338 293 R CB -0.552 29.703 30.300 -0.075 0.000 1.343 293 R HN 0.145 nan 8.270 nan 0.000 0.623 294 A N 0.857 123.759 122.820 0.135 0.000 2.309 294 A HA 0.420 4.739 4.320 -0.002 0.000 0.298 294 A C -1.685 175.966 177.584 0.112 0.000 1.165 294 A CA -1.437 50.672 52.037 0.120 0.000 0.821 294 A CB 0.842 19.953 19.000 0.186 0.000 1.102 294 A HN 0.060 nan 8.150 nan 0.000 0.500 295 P HA -0.268 nan 4.420 nan 0.000 0.222 295 P C 0.772 178.139 177.300 0.111 0.000 1.159 295 P CA 2.109 65.265 63.100 0.093 0.000 0.920 295 P CB 0.141 31.878 31.700 0.061 0.000 0.793 296 E N -1.355 118.889 120.200 0.074 0.000 2.401 296 E HA -0.105 4.244 4.350 -0.002 0.000 0.199 296 E C 1.524 178.139 176.600 0.024 0.000 1.023 296 E CA 0.748 57.175 56.400 0.044 0.000 0.859 296 E CB -0.539 29.159 29.700 -0.004 0.000 0.780 296 E HN 0.330 nan 8.360 nan 0.000 0.523 297 L N -0.382 120.868 121.223 0.045 0.000 2.664 297 L HA 0.205 4.544 4.340 -0.002 0.000 0.233 297 L C -0.193 176.971 176.870 0.490 0.000 1.113 297 L CA -0.353 54.534 54.840 0.078 0.000 0.896 297 L CB 0.343 42.317 42.059 -0.142 0.000 1.163 297 L HN 0.052 nan 8.230 nan 0.000 0.497 298 L N 0.762 122.227 121.223 0.404 0.000 2.282 298 L HA 0.512 4.851 4.340 -0.002 0.000 0.288 298 L C 0.641 177.693 176.870 0.303 0.000 1.033 298 L CA 0.034 55.084 54.840 0.350 0.000 0.807 298 L CB 1.267 43.469 42.059 0.238 0.000 1.209 298 L HN -0.048 nan 8.230 nan 0.000 0.423 299 A N 6.524 129.297 122.820 -0.078 0.000 2.310 299 A HA 0.442 4.760 4.320 -0.002 0.000 0.260 299 A C -1.323 176.203 177.584 -0.097 0.000 1.112 299 A CA -0.664 51.116 52.037 -0.428 0.000 0.804 299 A CB -0.501 17.953 19.000 -0.910 0.000 1.081 299 A HN 0.717 nan 8.150 nan 0.000 0.499 300 P HA -0.169 nan 4.420 nan 0.000 0.221 300 P C 0.402 177.693 177.300 -0.016 0.000 1.145 300 P CA 1.581 64.671 63.100 -0.015 0.000 0.795 300 P CB -0.248 31.445 31.700 -0.012 0.000 0.775 301 N N -0.721 117.953 118.700 -0.044 0.000 2.461 301 N HA 0.033 4.772 4.740 -0.002 0.000 0.188 301 N C 1.507 177.028 175.510 0.018 0.000 1.134 301 N CA 1.013 54.053 53.050 -0.018 0.000 0.878 301 N CB -1.141 37.326 38.487 -0.033 0.000 0.972 301 N HN 0.243 nan 8.380 nan 0.000 0.456 302 G N -0.589 108.229 108.800 0.030 0.000 2.225 302 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.254 302 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.254 302 G C -0.722 174.275 174.900 0.162 0.000 0.988 302 G CA 0.336 45.489 45.100 0.088 0.000 0.625 302 G HN 0.484 nan 8.290 nan 0.000 0.527 303 D N 0.831 121.300 120.400 0.115 0.000 2.302 303 D HA 0.538 5.176 4.640 -0.002 0.000 0.248 303 D C 0.897 177.287 176.300 0.151 0.000 1.094 303 D CA -0.540 53.563 54.000 0.170 0.000 0.897 303 D CB 1.142 41.985 40.800 0.072 0.000 1.200 303 D HN 0.131 nan 8.370 nan 0.000 0.429 304 L N 1.553 122.928 121.223 0.253 0.000 2.482 304 L HA 0.025 4.364 4.340 -0.002 0.000 0.273 304 L C 0.153 177.146 176.870 0.204 0.000 1.228 304 L CA 0.270 55.295 54.840 0.308 0.000 0.827 304 L CB -0.102 42.127 42.059 0.284 0.000 1.099 304 L HN 0.287 nan 8.230 nan 0.000 0.494 305 Y N 1.289 121.663 120.300 0.124 0.000 2.357 305 Y HA 0.052 4.600 4.550 -0.002 0.000 0.340 305 Y C 1.621 177.380 175.900 -0.235 0.000 1.260 305 Y CA -0.071 57.977 58.100 -0.088 0.000 1.425 305 Y CB 0.198 38.530 38.460 -0.214 0.000 1.326 305 Y HN 0.531 nan 8.280 nan 0.000 0.580 306 N N 0.386 118.934 118.700 -0.253 0.000 2.381 306 N HA -0.127 4.612 4.740 -0.002 0.000 0.182 306 N C 1.730 176.619 175.510 -1.035 0.000 1.025 306 N CA 1.224 53.882 53.050 -0.652 0.000 0.888 306 N CB -0.310 37.723 38.487 -0.757 0.000 0.965 306 N HN 0.473 nan 8.380 nan 0.000 0.438 307 V N 0.392 119.811 119.914 -0.826 0.000 2.287 307 V HA -0.208 3.911 4.120 -0.002 0.000 0.248 307 V C 1.914 177.723 176.094 -0.476 0.000 1.053 307 V CA 1.523 63.350 62.300 -0.788 0.000 1.027 307 V CB -0.946 30.290 31.823 -0.979 0.000 0.646 307 V HN 0.035 nan 8.190 nan 0.000 0.447 308 F N 1.258 121.091 119.950 -0.195 0.000 2.234 308 F HA 0.211 4.737 4.527 -0.002 0.000 0.296 308 F C 2.558 178.280 175.800 -0.131 0.000 1.089 308 F CA 0.426 58.337 58.000 -0.147 0.000 1.343 308 F CB -1.521 37.423 39.000 -0.092 0.000 1.040 308 F HN 0.088 nan 8.300 nan 0.000 0.498 309 A N 0.324 123.172 122.820 0.047 0.000 1.873 309 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 309 A C 2.066 179.843 177.584 0.322 0.000 1.193 309 A CA 1.812 53.952 52.037 0.171 0.000 0.629 309 A CB -1.429 17.619 19.000 0.079 0.000 0.826 309 A HN 0.442 nan 8.150 nan 0.000 0.447 310 W N -0.527 120.842 121.300 0.115 0.000 2.342 310 W HA -0.051 4.608 4.660 -0.001 0.000 0.297 310 W C 2.763 179.326 176.519 0.073 0.000 1.213 310 W CA 0.768 58.164 57.345 0.085 0.000 1.251 310 W CB -1.302 28.177 29.460 0.033 0.000 1.136 310 W HN 0.460 nan 8.180 nan 0.000 0.526 311 A N -0.373 122.589 122.820 0.238 0.000 2.067 311 A HA -0.085 4.234 4.320 -0.002 0.000 0.219 311 A C 2.106 179.692 177.584 0.004 0.000 1.158 311 A CA 1.015 53.109 52.037 0.094 0.000 0.661 311 A CB -0.752 18.265 19.000 0.027 0.000 0.801 311 A HN 0.242 nan 8.150 nan 0.000 0.452 312 L N -0.793 120.431 121.223 0.002 0.000 2.240 312 L HA -0.094 4.245 4.340 -0.002 0.000 0.211 312 L C 1.544 178.547 176.870 0.222 0.000 1.106 312 L CA 1.064 55.837 54.840 -0.111 0.000 0.793 312 L CB -0.473 41.157 42.059 -0.714 0.000 0.927 312 L HN 0.307 nan 8.230 nan 0.000 0.446 313 D N -0.398 120.221 120.400 0.365 0.000 2.144 313 D HA -0.129 4.510 4.640 -0.002 0.000 0.200 313 D C 2.267 178.686 176.300 0.197 0.000 0.978 313 D CA 0.891 55.096 54.000 0.342 0.000 0.833 313 D CB -0.018 40.950 40.800 0.281 0.000 0.961 313 D HN 0.079 nan 8.370 nan 0.000 0.470 314 V N 1.288 121.289 119.914 0.144 0.000 2.270 314 V HA -0.188 3.931 4.120 -0.002 0.000 0.245 314 V C 2.596 178.728 176.094 0.063 0.000 1.043 314 V CA 1.149 63.499 62.300 0.083 0.000 1.014 314 V CB -0.651 31.210 31.823 0.063 0.000 0.645 314 V HN 0.172 nan 8.190 nan 0.000 0.447 315 L N 0.296 121.542 121.223 0.039 0.000 2.013 315 L HA -0.237 4.101 4.340 -0.002 0.000 0.212 315 L C 2.520 179.420 176.870 0.050 0.000 1.073 315 L CA 2.121 56.955 54.840 -0.009 0.000 0.753 315 L CB -0.584 41.408 42.059 -0.111 0.000 0.890 315 L HN 0.320 nan 8.230 nan 0.000 0.432 316 A N 0.851 123.776 122.820 0.175 0.000 1.842 316 A HA -0.334 3.985 4.320 -0.002 0.000 0.217 316 A C 2.300 179.965 177.584 0.134 0.000 1.206 316 A CA 2.410 54.600 52.037 0.256 0.000 0.630 316 A CB -0.950 18.273 19.000 0.371 0.000 0.839 316 A HN 0.617 nan 8.150 nan 0.000 0.447 317 K N -1.348 119.117 120.400 0.108 0.000 2.293 317 K HA -0.233 4.086 4.320 -0.002 0.000 0.204 317 K C 1.828 178.447 176.600 0.031 0.000 1.045 317 K CA 1.614 57.937 56.287 0.059 0.000 0.933 317 K CB -0.103 32.426 32.500 0.048 0.000 0.736 317 K HN 0.279 nan 8.250 nan 0.000 0.463 318 R N 0.660 121.176 120.500 0.026 0.000 2.075 318 R HA 0.113 4.452 4.340 -0.002 0.000 0.220 318 R C 2.395 178.680 176.300 -0.024 0.000 1.118 318 R CA 1.013 57.114 56.100 0.001 0.000 0.986 318 R CB -0.727 29.573 30.300 0.000 0.000 0.884 318 R HN 0.280 nan 8.270 nan 0.000 0.439 319 L N 0.293 121.504 121.223 -0.019 0.000 2.109 319 L HA 0.037 4.376 4.340 -0.002 0.000 0.207 319 L C 2.728 179.572 176.870 -0.043 0.000 1.086 319 L CA 0.815 55.629 54.840 -0.044 0.000 0.760 319 L CB -0.447 41.588 42.059 -0.039 0.000 0.910 319 L HN 0.140 nan 8.230 nan 0.000 0.437 320 R N 0.753 121.253 120.500 -0.000 0.000 2.133 320 R HA -0.182 4.157 4.340 -0.002 0.000 0.247 320 R C 1.899 178.154 176.300 -0.075 0.000 1.151 320 R CA 1.976 58.071 56.100 -0.008 0.000 0.971 320 R CB -0.099 30.214 30.300 0.023 0.000 0.866 320 R HN 0.403 nan 8.270 nan 0.000 0.447 321 S N -0.351 115.296 115.700 -0.087 0.000 2.634 321 S HA 0.190 4.659 4.470 -0.002 0.000 0.221 321 S C 0.609 175.053 174.600 -0.261 0.000 0.952 321 S CA -0.163 57.955 58.200 -0.136 0.000 0.930 321 S CB 0.113 63.279 63.200 -0.057 0.000 0.780 321 S HN 0.168 nan 8.310 nan 0.000 0.498 322 M N 2.352 121.784 119.600 -0.279 0.000 2.342 322 M HA 0.297 4.776 4.480 -0.002 0.000 0.332 322 M C -0.238 175.754 176.300 -0.514 0.000 1.166 322 M CA -0.226 54.881 55.300 -0.322 0.000 1.086 322 M CB 0.686 33.151 32.600 -0.225 0.000 1.541 322 M HN 0.161 nan 8.290 nan 0.000 0.462 323 H N 2.419 121.380 119.070 -0.182 0.000 2.680 323 H HA 0.343 4.898 4.556 -0.002 0.000 0.260 323 H C -0.642 174.260 175.328 -0.710 0.000 1.328 323 H CA -0.421 55.408 56.048 -0.365 0.000 1.269 323 H CB 0.176 29.836 29.762 -0.171 0.000 1.446 323 H HN 0.507 nan 8.280 nan 0.000 0.527 324 V N 0.921 120.481 119.914 -0.590 0.000 2.686 324 V HA 0.574 4.693 4.120 -0.002 0.000 0.295 324 V C -0.505 175.109 176.094 -0.801 0.000 1.057 324 V CA -0.287 61.709 62.300 -0.506 0.000 1.012 324 V CB 0.678 32.375 31.823 -0.209 0.000 1.006 324 V HN 0.227 nan 8.190 nan 0.000 0.477 325 F N 3.360 123.354 119.950 0.073 0.000 2.645 325 F HA 0.776 5.301 4.527 -0.002 0.000 0.310 325 F C -0.237 175.593 175.800 0.050 0.000 1.102 325 F CA -1.068 56.965 58.000 0.055 0.000 0.952 325 F CB 2.052 41.081 39.000 0.048 0.000 1.326 325 F HN 0.752 nan 8.300 nan 0.000 0.456 326 I N 1.561 122.260 120.570 0.216 0.000 2.500 326 I HA 0.643 4.812 4.170 -0.002 0.000 0.286 326 I C -1.530 174.632 176.117 0.075 0.000 1.063 326 I CA -1.141 60.236 61.300 0.129 0.000 1.062 326 I CB 1.851 39.908 38.000 0.096 0.000 1.223 326 I HN 0.496 nan 8.210 nan 0.000 0.435 327 L N 3.374 124.611 121.223 0.023 0.000 2.312 327 L HA 0.588 4.926 4.340 -0.002 0.000 0.281 327 L C -0.155 176.650 176.870 -0.108 0.000 1.070 327 L CA 0.397 55.179 54.840 -0.098 0.000 0.805 327 L CB 1.050 42.963 42.059 -0.244 0.000 1.174 327 L HN 0.517 nan 8.230 nan 0.000 0.434 328 D N 2.617 122.962 120.400 -0.091 0.000 2.344 328 D HA 0.022 4.661 4.640 -0.002 0.000 0.253 328 D C 0.046 176.305 176.300 -0.069 0.000 1.255 328 D CA 0.247 54.227 54.000 -0.032 0.000 0.894 328 D CB 0.381 41.172 40.800 -0.016 0.000 1.067 328 D HN 0.690 nan 8.370 nan 0.000 0.492 329 Y N 1.534 121.825 120.300 -0.016 0.000 2.578 329 Y HA -0.037 4.511 4.550 -0.002 0.000 0.297 329 Y C 1.807 177.703 175.900 -0.007 0.000 1.176 329 Y CA 0.098 58.189 58.100 -0.014 0.000 1.315 329 Y CB 0.319 38.762 38.460 -0.028 0.000 1.031 329 Y HN 0.395 nan 8.280 nan 0.000 0.524 330 D N 0.480 120.947 120.400 0.111 0.000 2.392 330 D HA -0.098 4.540 4.640 -0.002 0.000 0.228 330 D C 0.750 177.082 176.300 0.052 0.000 1.003 330 D CA 0.525 54.569 54.000 0.074 0.000 0.917 330 D CB 0.167 40.995 40.800 0.047 0.000 0.890 330 D HN 0.598 nan 8.370 nan 0.000 0.532 331 Q N -0.450 119.375 119.800 0.041 0.000 2.239 331 Q HA 0.379 4.717 4.340 -0.002 0.000 0.193 331 Q C 0.174 176.195 176.000 0.035 0.000 1.004 331 Q CA -0.896 54.921 55.803 0.023 0.000 1.040 331 Q CB 0.438 29.173 28.738 -0.005 0.000 1.149 331 Q HN -0.081 nan 8.270 nan 0.000 0.535 332 S N -0.180 115.532 115.700 0.020 0.000 2.584 332 S HA 0.201 4.670 4.470 -0.002 0.000 0.273 332 S C -1.662 172.951 174.600 0.022 0.000 1.311 332 S CA -1.042 57.172 58.200 0.023 0.000 1.034 332 S CB 0.818 64.025 63.200 0.012 0.000 0.939 332 S HN 0.613 nan 8.310 nan 0.000 0.513 333 P HA -0.330 nan 4.420 nan 0.000 0.219 333 P C 1.522 178.825 177.300 0.005 0.000 1.161 333 P CA 2.422 65.542 63.100 0.034 0.000 0.909 333 P CB -0.424 31.295 31.700 0.032 0.000 0.793 334 A N 0.457 123.275 122.820 -0.004 0.000 1.842 334 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 334 A C 2.746 180.313 177.584 -0.028 0.000 1.206 334 A CA 2.777 54.804 52.037 -0.017 0.000 0.630 334 A CB -2.060 16.932 19.000 -0.014 0.000 0.839 334 A HN 0.310 nan 8.150 nan 0.000 0.447 335 G N -1.051 107.734 108.800 -0.025 0.000 2.503 335 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.221 335 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.221 335 G C 1.589 176.455 174.900 -0.058 0.000 1.131 335 G CA 1.439 46.517 45.100 -0.036 0.000 0.756 335 G HN 0.570 nan 8.290 nan 0.000 0.572 336 C N 0.618 119.880 119.300 -0.063 0.000 2.388 336 C HA -0.079 4.380 4.460 -0.002 0.000 0.277 336 C C 2.971 177.883 174.990 -0.129 0.000 1.210 336 C CA 1.192 60.136 59.018 -0.124 0.000 1.743 336 C CB -0.715 26.957 27.740 -0.114 0.000 2.047 336 C HN 0.605 nan 8.230 nan 0.000 0.458 337 R N 1.410 121.859 120.500 -0.085 0.000 2.120 337 R HA -0.144 4.194 4.340 -0.002 0.000 0.234 337 R C 1.341 177.594 176.300 -0.079 0.000 1.123 337 R CA 2.247 58.299 56.100 -0.080 0.000 0.975 337 R CB -1.138 29.127 30.300 -0.060 0.000 0.866 337 R HN 0.470 nan 8.270 nan 0.000 0.446 338 D N 1.135 121.493 120.400 -0.069 0.000 2.084 338 D HA -0.086 4.553 4.640 -0.002 0.000 0.194 338 D C 1.930 178.185 176.300 -0.076 0.000 0.990 338 D CA 2.026 55.988 54.000 -0.064 0.000 0.826 338 D CB -0.414 40.355 40.800 -0.052 0.000 0.971 338 D HN 0.369 nan 8.370 nan 0.000 0.453 339 A N 1.029 123.796 122.820 -0.087 0.000 1.851 339 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 339 A C 2.214 179.731 177.584 -0.111 0.000 1.195 339 A CA 1.600 53.578 52.037 -0.097 0.000 0.622 339 A CB -1.031 17.901 19.000 -0.112 0.000 0.831 339 A HN 0.273 nan 8.150 nan 0.000 0.444 340 L N -0.477 120.671 121.223 -0.126 0.000 2.021 340 L HA -0.209 4.130 4.340 -0.002 0.000 0.215 340 L C 2.328 179.132 176.870 -0.109 0.000 1.074 340 L CA 2.461 57.231 54.840 -0.117 0.000 0.760 340 L CB -0.671 41.324 42.059 -0.106 0.000 0.889 340 L HN 0.423 nan 8.230 nan 0.000 0.433 341 L N -0.774 120.392 121.223 -0.096 0.000 2.042 341 L HA -0.292 4.047 4.340 -0.002 0.000 0.210 341 L C 2.597 179.408 176.870 -0.099 0.000 1.076 341 L CA 1.952 56.739 54.840 -0.088 0.000 0.749 341 L CB -0.398 41.617 42.059 -0.073 0.000 0.893 341 L HN 0.461 nan 8.230 nan 0.000 0.432 342 Q N -1.154 118.587 119.800 -0.098 0.000 2.119 342 Q HA -0.194 4.145 4.340 -0.002 0.000 0.201 342 Q C 2.188 178.103 176.000 -0.141 0.000 0.972 342 Q CA 1.238 56.980 55.803 -0.101 0.000 0.847 342 Q CB -0.156 28.533 28.738 -0.083 0.000 0.903 342 Q HN 0.382 nan 8.270 nan 0.000 0.433 343 L N 0.244 121.364 121.223 -0.172 0.000 2.079 343 L HA -0.185 4.153 4.340 -0.002 0.000 0.210 343 L C 2.330 178.986 176.870 -0.357 0.000 1.081 343 L CA 1.776 56.448 54.840 -0.280 0.000 0.752 343 L CB -1.159 40.739 42.059 -0.268 0.000 0.896 343 L HN 0.184 nan 8.230 nan 0.000 0.433 344 T N -0.752 113.656 114.554 -0.242 0.000 2.653 344 T HA -0.251 4.098 4.350 -0.002 0.000 0.268 344 T C 2.060 176.646 174.700 -0.189 0.000 1.035 344 T CA 1.763 63.742 62.100 -0.201 0.000 1.154 344 T CB -0.283 68.508 68.868 -0.128 0.000 0.862 344 T HN 0.419 nan 8.240 nan 0.000 0.441 345 S N 1.074 116.679 115.700 -0.158 0.000 2.377 345 S HA -0.148 4.321 4.470 -0.002 0.000 0.224 345 S C 2.257 176.778 174.600 -0.131 0.000 1.042 345 S CA 1.406 59.532 58.200 -0.122 0.000 1.086 345 S CB -1.072 62.068 63.200 -0.100 0.000 0.995 345 S HN 0.665 nan 8.310 nan 0.000 0.428 346 G N 1.119 109.820 108.800 -0.165 0.000 2.882 346 G HA2 0.175 4.134 3.960 -0.002 0.000 0.206 346 G HA3 0.175 4.134 3.960 -0.002 0.000 0.206 346 G C 0.304 175.114 174.900 -0.150 0.000 1.155 346 G CA 0.002 45.022 45.100 -0.134 0.000 0.800 346 G HN 0.320 nan 8.290 nan 0.000 0.524 347 M N 0.119 119.590 119.600 -0.215 0.000 2.227 347 M HA 0.263 4.742 4.480 -0.002 0.000 0.316 347 M C 0.068 176.324 176.300 -0.074 0.000 1.144 347 M CA -0.394 54.825 55.300 -0.134 0.000 1.121 347 M CB 1.702 34.205 32.600 -0.163 0.000 1.440 347 M HN -0.222 nan 8.290 nan 0.000 0.473 348 V N 1.698 121.560 119.914 -0.087 0.000 2.607 348 V HA 0.192 4.311 4.120 -0.002 0.000 0.289 348 V C -0.119 175.921 176.094 -0.090 0.000 1.053 348 V CA -0.446 61.765 62.300 -0.148 0.000 0.996 348 V CB 1.143 32.757 31.823 -0.348 0.000 0.995 348 V HN 0.784 nan 8.190 nan 0.000 0.476 349 Q N 1.811 121.554 119.800 -0.095 0.000 2.399 349 Q HA 0.751 5.090 4.340 -0.002 0.000 0.276 349 Q C -0.592 175.332 176.000 -0.126 0.000 1.098 349 Q CA -0.831 54.919 55.803 -0.088 0.000 0.827 349 Q CB 2.498 31.181 28.738 -0.091 0.000 1.386 349 Q HN 0.888 nan 8.270 nan 0.000 0.443 350 T N -2.755 111.733 114.554 -0.110 0.000 2.906 350 T HA 0.414 4.762 4.350 -0.002 0.000 0.295 350 T C -0.461 174.159 174.700 -0.133 0.000 1.061 350 T CA -0.913 61.102 62.100 -0.140 0.000 1.000 350 T CB 1.130 69.991 68.868 -0.011 0.000 1.103 350 T HN 0.431 nan 8.240 nan 0.000 0.486 351 H N 0.477 119.569 119.070 0.037 0.000 2.603 351 H HA 0.487 5.041 4.556 -0.002 0.000 0.370 351 H C 0.334 175.689 175.328 0.045 0.000 1.225 351 H CA -0.316 55.752 56.048 0.033 0.000 1.410 351 H CB 1.341 31.120 29.762 0.029 0.000 1.495 351 H HN 0.711 nan 8.280 nan 0.000 0.602 352 V N -0.550 119.469 119.914 0.175 0.000 2.378 352 V HA 0.178 4.296 4.120 -0.002 0.000 0.288 352 V C 1.351 177.504 176.094 0.097 0.000 1.016 352 V CA -0.239 62.134 62.300 0.122 0.000 0.840 352 V CB 1.030 32.900 31.823 0.078 0.000 0.994 352 V HN 1.004 nan 8.190 nan 0.000 0.431 353 T N 2.030 116.653 114.554 0.114 0.000 2.594 353 T HA -0.224 4.124 4.350 -0.002 0.000 0.266 353 T C 1.036 175.769 174.700 0.055 0.000 1.070 353 T CA 2.198 64.352 62.100 0.090 0.000 1.166 353 T CB -1.021 67.915 68.868 0.112 0.000 0.862 353 T HN 1.448 nan 8.240 nan 0.000 0.436 354 T N 0.635 115.212 114.554 0.039 0.000 2.845 354 T HA 0.431 4.780 4.350 -0.002 0.000 0.288 354 T C -1.552 173.123 174.700 -0.041 0.000 0.980 354 T CA -1.957 60.137 62.100 -0.009 0.000 1.071 354 T CB 1.833 70.682 68.868 -0.031 0.000 0.941 354 T HN 0.056 nan 8.240 nan 0.000 0.487 355 P HA 0.017 nan 4.420 nan 0.000 0.219 355 P C 1.363 178.636 177.300 -0.045 0.000 1.146 355 P CA 1.031 64.115 63.100 -0.026 0.000 0.808 355 P CB -0.263 31.427 31.700 -0.017 0.000 0.779 356 G N -0.698 108.062 108.800 -0.067 0.000 3.042 356 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.212 356 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.212 356 G C 1.504 176.314 174.900 -0.151 0.000 1.166 356 G CA 0.049 45.101 45.100 -0.080 0.000 0.767 356 G HN 0.148 nan 8.290 nan 0.000 0.546 357 S N 0.953 116.517 115.700 -0.226 0.000 2.359 357 S HA -0.144 4.325 4.470 -0.002 0.000 0.223 357 S C 2.346 176.819 174.600 -0.212 0.000 1.039 357 S CA 0.795 58.740 58.200 -0.424 0.000 1.042 357 S CB -0.139 62.850 63.200 -0.352 0.000 0.915 357 S HN 0.247 nan 8.310 nan 0.000 0.439 358 I N 2.022 122.537 120.570 -0.092 0.000 2.113 358 I HA -0.154 4.015 4.170 -0.002 0.000 0.242 358 I C -0.701 175.401 176.117 -0.025 0.000 1.064 358 I CA 1.545 62.825 61.300 -0.034 0.000 1.320 358 I CB -2.824 35.166 38.000 -0.017 0.000 1.028 358 I HN 0.198 nan 8.210 nan 0.000 0.406 359 P HA -0.107 nan 4.420 nan 0.000 0.215 359 P C 1.759 179.058 177.300 -0.002 0.000 1.153 359 P CA 1.901 64.991 63.100 -0.017 0.000 0.853 359 P CB -0.178 31.509 31.700 -0.021 0.000 0.788 360 T N -0.480 114.064 114.554 -0.017 0.000 2.746 360 T HA -0.110 4.239 4.350 -0.002 0.000 0.267 360 T C 1.741 176.498 174.700 0.095 0.000 1.039 360 T CA 1.103 63.224 62.100 0.034 0.000 1.142 360 T CB -0.987 67.888 68.868 0.011 0.000 0.866 360 T HN 0.108 nan 8.240 nan 0.000 0.444 361 I N 0.425 121.050 120.570 0.091 0.000 2.756 361 I HA -0.130 4.039 4.170 -0.002 0.000 0.262 361 I C 2.494 178.653 176.117 0.071 0.000 1.225 361 I CA 0.329 61.709 61.300 0.132 0.000 1.472 361 I CB -0.380 37.698 38.000 0.129 0.000 1.094 361 I HN 0.359 nan 8.210 nan 0.000 0.454 362 C N 0.139 119.462 119.300 0.038 0.000 2.631 362 C HA -0.128 4.331 4.460 -0.002 0.000 0.283 362 C C 2.682 177.690 174.990 0.030 0.000 1.295 362 C CA 0.733 59.760 59.018 0.015 0.000 1.697 362 C CB -0.624 27.118 27.740 0.004 0.000 2.128 362 C HN 0.508 nan 8.230 nan 0.000 0.503 363 D N 0.579 121.001 120.400 0.038 0.000 2.126 363 D HA -0.146 4.493 4.640 -0.002 0.000 0.190 363 D C 2.105 178.447 176.300 0.070 0.000 1.001 363 D CA 1.165 55.193 54.000 0.046 0.000 0.841 363 D CB -0.482 40.344 40.800 0.043 0.000 0.949 363 D HN 0.222 nan 8.370 nan 0.000 0.446 364 L N 1.126 122.406 121.223 0.094 0.000 1.957 364 L HA -0.283 4.056 4.340 -0.002 0.000 0.228 364 L C 2.503 179.470 176.870 0.161 0.000 1.086 364 L CA 2.545 57.465 54.840 0.132 0.000 0.796 364 L CB -1.481 40.673 42.059 0.158 0.000 0.900 364 L HN 0.079 nan 8.230 nan 0.000 0.439 365 A N -0.902 121.996 122.820 0.130 0.000 1.972 365 A HA -0.253 4.065 4.320 -0.002 0.000 0.219 365 A C 2.299 179.929 177.584 0.076 0.000 1.169 365 A CA 1.819 53.913 52.037 0.095 0.000 0.635 365 A CB -0.504 18.464 19.000 -0.054 0.000 0.810 365 A HN 0.494 nan 8.150 nan 0.000 0.446 366 R N -0.939 119.593 120.500 0.053 0.000 2.090 366 R HA -0.023 4.316 4.340 -0.002 0.000 0.228 366 R C 2.173 178.514 176.300 0.068 0.000 1.110 366 R CA 1.996 58.119 56.100 0.039 0.000 0.973 366 R CB -0.894 29.420 30.300 0.024 0.000 0.869 366 R HN 0.432 nan 8.270 nan 0.000 0.440 367 T N 0.286 114.892 114.554 0.086 0.000 2.812 367 T HA -0.079 4.270 4.350 -0.002 0.000 0.264 367 T C 1.197 175.951 174.700 0.090 0.000 1.042 367 T CA 1.191 63.332 62.100 0.068 0.000 1.140 367 T CB -0.342 68.560 68.868 0.056 0.000 0.870 367 T HN 0.153 nan 8.240 nan 0.000 0.445 368 F N 2.523 122.468 119.950 -0.008 0.000 2.026 368 F HA -0.087 4.439 4.527 -0.002 0.000 0.296 368 F C 2.466 178.238 175.800 -0.047 0.000 1.133 368 F CA 1.281 59.270 58.000 -0.017 0.000 1.188 368 F CB -1.028 37.982 39.000 0.017 0.000 0.968 368 F HN 0.148 nan 8.300 nan 0.000 0.476 369 A N 0.179 123.225 122.820 0.376 0.000 2.076 369 A HA -0.218 4.101 4.320 -0.002 0.000 0.220 369 A C 2.396 180.025 177.584 0.075 0.000 1.160 369 A CA 1.728 53.866 52.037 0.168 0.000 0.653 369 A CB -0.917 18.079 19.000 -0.007 0.000 0.801 369 A HN 0.543 nan 8.150 nan 0.000 0.455 370 R N -0.561 119.973 120.500 0.057 0.000 2.062 370 R HA -0.069 4.270 4.340 -0.002 0.000 0.226 370 R C 2.057 178.352 176.300 -0.008 0.000 1.125 370 R CA 1.581 57.693 56.100 0.020 0.000 0.966 370 R CB -0.216 30.094 30.300 0.017 0.000 0.861 370 R HN 0.624 nan 8.270 nan 0.000 0.433 371 E N -0.686 119.489 120.200 -0.042 0.000 2.299 371 E HA -0.025 4.324 4.350 -0.002 0.000 0.193 371 E C 0.876 177.401 176.600 -0.125 0.000 0.998 371 E CA 0.686 57.031 56.400 -0.093 0.000 0.851 371 E CB 0.390 30.005 29.700 -0.142 0.000 0.795 371 E HN 0.311 nan 8.360 nan 0.000 0.492 372 M N -0.832 118.693 119.600 -0.124 0.000 2.414 372 M HA 0.252 4.731 4.480 -0.002 0.000 0.393 372 M C 0.192 176.475 176.300 -0.028 0.000 1.055 372 M CA -0.226 54.998 55.300 -0.126 0.000 0.937 372 M CB 2.189 34.586 32.600 -0.339 0.000 1.631 372 M HN -0.040 nan 8.290 nan 0.000 0.567 373 G N 1.043 109.850 108.800 0.011 0.000 2.607 373 G HA2 0.212 4.171 3.960 -0.002 0.000 0.332 373 G HA3 0.212 4.171 3.960 -0.002 0.000 0.332 373 G C 0.057 174.958 174.900 0.001 0.000 1.046 373 G CA -0.200 44.902 45.100 0.004 0.000 1.099 373 G HN 0.395 nan 8.290 nan 0.000 0.451 374 E N 1.570 121.762 120.200 -0.013 0.000 2.403 374 E HA 0.404 4.752 4.350 -0.002 0.000 0.187 374 E C 0.782 177.403 176.600 0.035 0.000 1.073 374 E CA -0.084 56.321 56.400 0.007 0.000 0.888 374 E CB 0.173 29.873 29.700 0.001 0.000 1.035 374 E HN 0.550 nan 8.360 nan 0.000 0.471 375 A N 0.472 123.324 122.820 0.053 0.000 2.532 375 A HA 0.721 5.039 4.320 -0.002 0.000 0.290 375 A C -0.546 177.127 177.584 0.149 0.000 1.143 375 A CA -0.455 51.645 52.037 0.105 0.000 0.728 375 A CB 1.592 20.676 19.000 0.140 0.000 1.317 375 A HN 0.339 nan 8.150 nan 0.000 0.414 376 N N 0.000 118.828 118.700 0.213 0.000 1.763 376 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 376 N CA 0.000 53.207 53.050 0.261 0.000 0.885 376 N CB 0.000 38.596 38.487 0.182 0.000 1.341 376 N HN 0.000 nan 8.380 nan 0.000 0.667