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 2tbv_1_C DATA FIRST_RESID 67 DATA SEQUENCE IITHVGGVGG SIMAPVAVSR QLVGSKPKFT GRTSGGVTVT SHREYLTQVN DATA SEQUENCE NSSGFVVNGG IVGNSLQLNP SNGTLFSWLP ALASNFDQYS FNSVVLDYVP DATA SEQUENCE LCGTTEVGRV ALYFDKDSQD PEPADRVELA NFGVLKETAP WAEAMLRIPT DATA SEQUENCE DKVKRYCNDS ATVDQKLIDL GQLGIATYGG AGADAVGELF LARSVTLYFP DATA SEQUENCE QPTNTLLSSK RLDLTGSLAD ATGPGYLVLT RTPTVLTHTF RATGTFNLSG DATA SEQUENCE GLRCLTSLTL GATGAVVIND ILAIDNVGTA SDYFLNCTVS SLPATVTFTV DATA SEQUENCE SGVAAGILLV GRARANVVNL L 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 67 I HA 0.000 nan 4.170 nan 0.000 0.288 67 I C 0.000 176.109 176.117 -0.013 0.000 1.063 67 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 67 I CB 0.000 38.003 38.000 0.005 0.000 1.214 68 I N 2.508 123.067 120.570 -0.018 0.000 3.299 68 I HA -0.237 3.933 4.170 0.000 0.000 0.351 68 I C 1.199 177.277 176.117 -0.065 0.000 1.161 68 I CA 1.391 62.641 61.300 -0.083 0.000 1.513 68 I CB -0.029 38.001 38.000 0.050 0.000 1.264 68 I HN 0.672 nan 8.210 nan 0.000 0.505 69 T N 4.532 118.979 114.554 -0.178 0.000 3.003 69 T HA 0.051 4.401 4.350 0.000 0.000 0.261 69 T C 0.757 175.447 174.700 -0.016 0.000 1.003 69 T CA -0.225 61.833 62.100 -0.069 0.000 0.917 69 T CB -0.114 68.711 68.868 -0.073 0.000 1.084 69 T HN 0.589 nan 8.240 nan 0.000 0.522 70 H N 1.557 120.629 119.070 0.003 0.000 3.083 70 H HA -0.075 4.481 4.556 0.000 0.000 0.271 70 H C 0.002 175.332 175.328 0.003 0.000 0.847 70 H CA 0.624 56.674 56.048 0.004 0.000 1.403 70 H CB -0.066 29.700 29.762 0.006 0.000 1.212 70 H HN 0.148 nan 8.280 nan 0.000 0.552 71 V N 1.865 121.844 119.914 0.108 0.000 2.539 71 V HA 0.443 4.563 4.120 0.000 0.000 0.292 71 V C 1.273 177.398 176.094 0.051 0.000 1.045 71 V CA 0.309 62.645 62.300 0.060 0.000 0.945 71 V CB 1.672 33.514 31.823 0.031 0.000 0.993 71 V HN 1.131 nan 8.190 nan 0.000 0.464 72 G N 2.955 111.776 108.800 0.036 0.000 2.140 72 G HA2 -0.029 3.931 3.960 0.000 0.000 0.211 72 G HA3 -0.029 3.931 3.960 0.000 0.000 0.211 72 G C 0.217 175.132 174.900 0.025 0.000 1.013 72 G CA -0.261 44.855 45.100 0.026 0.000 0.705 72 G HN 1.444 nan 8.290 nan 0.000 0.508 73 G N -0.950 107.868 108.800 0.031 0.000 2.609 73 G HA2 0.723 4.684 3.960 0.000 0.000 0.308 73 G HA3 0.723 4.684 3.960 0.000 0.000 0.308 73 G C -0.745 174.169 174.900 0.023 0.000 1.369 73 G CA -0.391 44.725 45.100 0.026 0.000 0.958 73 G HN 0.958 nan 8.290 nan 0.000 0.499 74 V N 1.743 121.667 119.914 0.016 0.000 2.448 74 V HA 0.661 4.781 4.120 0.000 0.000 0.295 74 V C 1.116 177.216 176.094 0.011 0.000 1.025 74 V CA -0.396 61.912 62.300 0.014 0.000 0.859 74 V CB 1.210 33.039 31.823 0.011 0.000 0.988 74 V HN 1.154 nan 8.190 nan 0.000 0.431 75 G N 3.006 111.813 108.800 0.012 0.000 2.572 75 G HA2 0.267 4.227 3.960 0.000 0.000 0.254 75 G HA3 0.267 4.227 3.960 0.000 0.000 0.254 75 G C 1.129 176.033 174.900 0.006 0.000 0.688 75 G CA 0.787 45.892 45.100 0.008 0.000 1.025 75 G HN 2.233 nan 8.290 nan 0.000 0.313 76 G N 0.336 109.138 108.800 0.003 0.000 2.131 76 G HA2 0.083 4.043 3.960 0.000 0.000 0.223 76 G HA3 0.083 4.043 3.960 0.000 0.000 0.223 76 G C 0.488 175.389 174.900 0.001 0.000 0.990 76 G CA 0.838 45.940 45.100 0.002 0.000 0.671 76 G HN 2.255 nan 8.290 nan 0.000 0.521 77 S N -0.762 114.937 115.700 -0.001 0.000 2.689 77 S HA 0.869 5.339 4.470 0.000 0.000 0.306 77 S C -0.072 174.524 174.600 -0.007 0.000 1.104 77 S CA -1.038 57.162 58.200 -0.000 0.000 0.973 77 S CB 2.434 65.636 63.200 0.003 0.000 1.121 77 S HN 0.600 nan 8.310 nan 0.000 0.523 78 I N 1.484 122.053 120.570 -0.003 0.000 2.460 78 I HA 0.388 4.558 4.170 0.000 0.000 0.298 78 I C -0.424 175.688 176.117 -0.010 0.000 0.989 78 I CA -0.749 60.549 61.300 -0.004 0.000 1.173 78 I CB 1.695 39.703 38.000 0.013 0.000 1.338 78 I HN 0.423 nan 8.210 nan 0.000 0.456 79 M N 5.119 124.706 119.600 -0.022 0.000 2.134 79 M HA 0.422 4.902 4.480 0.000 0.000 0.310 79 M C -0.565 175.737 176.300 0.003 0.000 0.966 79 M CA -0.483 54.794 55.300 -0.038 0.000 0.922 79 M CB 1.584 34.106 32.600 -0.131 0.000 1.537 79 M HN 0.628 nan 8.290 nan 0.000 0.424 80 A N 6.450 129.280 122.820 0.016 0.000 2.412 80 A HA 0.728 5.048 4.320 0.000 0.000 0.334 80 A C -1.894 175.689 177.584 -0.002 0.000 1.419 80 A CA -1.034 51.027 52.037 0.041 0.000 0.930 80 A CB -0.219 18.796 19.000 0.025 0.000 1.149 80 A HN 0.602 nan 8.150 nan 0.000 0.515 81 P HA 0.180 nan 4.420 nan 0.000 0.272 81 P C 1.022 178.310 177.300 -0.020 0.000 1.230 81 P CA -0.373 62.737 63.100 0.016 0.000 0.788 81 P CB 0.972 32.701 31.700 0.048 0.000 0.949 82 V N 0.316 120.221 119.914 -0.015 0.000 2.392 82 V HA -0.047 4.073 4.120 0.000 0.000 0.249 82 V C 1.264 177.342 176.094 -0.027 0.000 1.059 82 V CA 2.330 64.607 62.300 -0.038 0.000 1.051 82 V CB -1.207 30.604 31.823 -0.019 0.000 0.658 82 V HN 0.977 nan 8.190 nan 0.000 0.455 83 A N -1.546 121.283 122.820 0.015 0.000 2.594 83 A HA 0.688 5.008 4.320 0.000 0.000 0.296 83 A C -1.335 176.289 177.584 0.067 0.000 1.061 83 A CA -0.381 51.683 52.037 0.044 0.000 0.689 83 A CB 1.658 20.676 19.000 0.030 0.000 1.280 83 A HN -0.007 nan 8.150 nan 0.000 0.406 84 V N 0.214 120.184 119.914 0.093 0.000 3.040 84 V HA 0.957 5.077 4.120 0.000 0.000 0.312 84 V C -0.032 176.098 176.094 0.061 0.000 1.115 84 V CA -0.407 61.943 62.300 0.084 0.000 0.998 84 V CB 2.134 34.026 31.823 0.115 0.000 1.042 84 V HN 1.418 nan 8.190 nan 0.000 0.433 85 S N 1.833 117.554 115.700 0.035 0.000 2.548 85 S HA 0.623 5.093 4.470 0.000 0.000 0.278 85 S C -1.094 173.505 174.600 -0.001 0.000 1.150 85 S CA -0.729 57.479 58.200 0.013 0.000 0.907 85 S CB 1.630 64.839 63.200 0.015 0.000 1.108 85 S HN 0.933 nan 8.310 nan 0.000 0.459 86 R N 2.230 122.719 120.500 -0.019 0.000 2.856 86 R HA 0.619 4.959 4.340 0.000 0.000 0.258 86 R C -0.978 175.300 176.300 -0.036 0.000 1.066 86 R CA -0.610 55.471 56.100 -0.031 0.000 1.045 86 R CB 1.344 31.615 30.300 -0.047 0.000 1.178 86 R HN 0.677 nan 8.270 nan 0.000 0.499 87 Q N 2.117 121.889 119.800 -0.047 0.000 2.348 87 Q HA 0.382 4.722 4.340 0.000 0.000 0.265 87 Q C -1.490 174.461 176.000 -0.082 0.000 0.998 87 Q CA -0.545 55.229 55.803 -0.048 0.000 0.831 87 Q CB 1.401 30.118 28.738 -0.034 0.000 1.251 87 Q HN 0.523 nan 8.270 nan 0.000 0.456 88 L N 4.087 125.253 121.223 -0.096 0.000 2.322 88 L HA 0.625 4.965 4.340 0.000 0.000 0.281 88 L C -0.568 176.225 176.870 -0.128 0.000 1.014 88 L CA -0.800 53.941 54.840 -0.165 0.000 0.815 88 L CB 1.764 43.657 42.059 -0.275 0.000 1.247 88 L HN 0.434 nan 8.230 nan 0.000 0.421 89 V N 0.912 120.743 119.914 -0.138 0.000 3.234 89 V HA 0.482 4.603 4.120 0.000 0.000 0.317 89 V C 0.663 176.700 176.094 -0.095 0.000 1.147 89 V CA -0.827 61.415 62.300 -0.096 0.000 1.037 89 V CB 1.766 33.542 31.823 -0.077 0.000 1.148 89 V HN 0.838 nan 8.190 nan 0.000 0.455 90 G N 0.981 109.742 108.800 -0.065 0.000 2.239 90 G HA2 0.125 4.085 3.960 0.000 0.000 0.278 90 G HA3 0.125 4.085 3.960 0.000 0.000 0.278 90 G C 0.409 175.270 174.900 -0.065 0.000 1.071 90 G CA 0.567 45.634 45.100 -0.054 0.000 1.198 90 G HN 0.691 nan 8.290 nan 0.000 0.410 91 S N 2.682 118.345 115.700 -0.061 0.000 2.700 91 S HA 0.239 4.709 4.470 0.000 0.000 0.321 91 S C 0.735 175.326 174.600 -0.016 0.000 1.161 91 S CA -0.746 57.428 58.200 -0.043 0.000 1.078 91 S CB -0.292 62.867 63.200 -0.067 0.000 1.302 91 S HN 0.675 nan 8.310 nan 0.000 0.540 92 K N 5.034 125.385 120.400 -0.081 0.000 2.263 92 K HA 0.523 4.843 4.320 0.000 0.000 0.272 92 K C -2.652 173.815 176.600 -0.222 0.000 1.033 92 K CA -1.917 54.265 56.287 -0.174 0.000 0.884 92 K CB 0.697 33.128 32.500 -0.115 0.000 1.107 92 K HN 0.286 nan 8.250 nan 0.000 0.460 93 P HA 0.013 nan 4.420 nan 0.000 0.268 93 P C -1.138 175.936 177.300 -0.377 0.000 1.205 93 P CA -0.192 62.614 63.100 -0.491 0.000 0.771 93 P CB 0.600 31.770 31.700 -0.883 0.000 0.858 94 K N 2.789 123.008 120.400 -0.301 0.000 2.316 94 K HA 0.345 4.665 4.320 0.000 0.000 0.267 94 K C -0.287 176.142 176.600 -0.285 0.000 1.025 94 K CA -0.531 55.604 56.287 -0.253 0.000 0.896 94 K CB 0.457 32.897 32.500 -0.101 0.000 1.124 94 K HN 0.279 nan 8.250 nan 0.000 0.451 95 F N 1.159 121.135 119.950 0.044 0.000 2.529 95 F HA 0.089 4.616 4.527 0.000 0.000 0.365 95 F C 1.352 177.154 175.800 0.005 0.000 1.102 95 F CA -0.042 57.974 58.000 0.028 0.000 1.271 95 F CB 0.794 39.815 39.000 0.035 0.000 1.120 95 F HN 0.296 nan 8.300 nan 0.000 0.579 96 T N 1.103 115.767 114.554 0.182 0.000 2.841 96 T HA 0.503 4.853 4.350 0.000 0.000 0.283 96 T C 0.987 175.723 174.700 0.060 0.000 1.000 96 T CA -0.337 61.814 62.100 0.085 0.000 0.977 96 T CB 1.345 70.237 68.868 0.040 0.000 0.979 96 T HN 0.775 nan 8.240 nan 0.000 0.446 97 G N 2.761 111.583 108.800 0.036 0.000 2.776 97 G HA2 -0.009 3.951 3.960 0.000 0.000 0.209 97 G HA3 -0.009 3.951 3.960 0.000 0.000 0.209 97 G C 0.644 175.532 174.900 -0.019 0.000 1.145 97 G CA -0.357 44.748 45.100 0.008 0.000 0.791 97 G HN 0.882 nan 8.290 nan 0.000 0.530 98 R N 1.004 121.485 120.500 -0.031 0.000 4.359 98 R HA -0.117 4.223 4.340 0.000 0.000 0.127 98 R C 1.013 177.283 176.300 -0.050 0.000 0.255 98 R CA 0.447 56.517 56.100 -0.050 0.000 0.809 98 R CB -1.042 29.202 30.300 -0.092 0.000 1.165 98 R HN 0.093 nan 8.270 nan 0.000 0.350 99 T N 0.141 114.677 114.554 -0.030 0.000 3.121 99 T HA -0.198 4.152 4.350 0.000 0.000 0.270 99 T C 1.208 175.888 174.700 -0.033 0.000 1.209 99 T CA 1.295 63.380 62.100 -0.026 0.000 1.075 99 T CB -0.123 68.736 68.868 -0.017 0.000 0.792 99 T HN 0.551 nan 8.240 nan 0.000 0.621 100 S N 0.241 115.910 115.700 -0.051 0.000 2.632 100 S HA 0.360 4.830 4.470 0.000 0.000 0.254 100 S C 1.926 176.492 174.600 -0.057 0.000 1.291 100 S CA -0.018 58.148 58.200 -0.057 0.000 0.974 100 S CB -0.078 63.073 63.200 -0.081 0.000 1.016 100 S HN 0.471 nan 8.310 nan 0.000 0.579 101 G N 0.028 108.784 108.800 -0.072 0.000 3.909 101 G HA2 0.003 3.964 3.960 0.000 0.000 0.273 101 G HA3 0.003 3.964 3.960 0.000 0.000 0.273 101 G C 1.112 175.985 174.900 -0.045 0.000 0.774 101 G CA 0.881 45.934 45.100 -0.077 0.000 0.628 101 G HN 1.922 nan 8.290 nan 0.000 0.762 102 G N -2.747 106.032 108.800 -0.034 0.000 2.221 102 G HA2 -0.097 3.864 3.960 0.000 0.000 0.265 102 G HA3 -0.097 3.864 3.960 0.000 0.000 0.265 102 G C 0.124 175.035 174.900 0.018 0.000 1.041 102 G CA 0.218 45.309 45.100 -0.015 0.000 0.807 102 G HN 1.278 nan 8.290 nan 0.000 0.502 103 V N -0.455 119.458 119.914 -0.002 0.000 2.667 103 V HA 0.805 4.925 4.120 0.000 0.000 0.308 103 V C 0.791 176.813 176.094 -0.120 0.000 1.048 103 V CA -0.122 62.212 62.300 0.057 0.000 0.928 103 V CB 1.786 33.629 31.823 0.033 0.000 1.004 103 V HN 0.451 nan 8.190 nan 0.000 0.444 104 T N 2.544 117.002 114.554 -0.159 0.000 2.899 104 T HA 0.631 4.981 4.350 0.000 0.000 0.284 104 T C -0.713 173.802 174.700 -0.307 0.000 1.004 104 T CA -0.236 61.731 62.100 -0.221 0.000 1.043 104 T CB 1.193 69.950 68.868 -0.186 0.000 1.013 104 T HN 0.484 nan 8.240 nan 0.000 0.518 105 V N 3.259 123.098 119.914 -0.125 0.000 2.709 105 V HA 0.545 4.665 4.120 0.000 0.000 0.308 105 V C -0.122 176.029 176.094 0.096 0.000 1.062 105 V CA -0.826 61.429 62.300 -0.074 0.000 0.901 105 V CB 2.247 34.028 31.823 -0.071 0.000 1.003 105 V HN 1.052 nan 8.190 nan 0.000 0.425 106 T N 2.629 117.229 114.554 0.076 0.000 2.841 106 T HA 0.579 4.929 4.350 0.000 0.000 0.283 106 T C -0.460 174.261 174.700 0.035 0.000 1.000 106 T CA -0.536 61.629 62.100 0.109 0.000 0.977 106 T CB 1.570 70.569 68.868 0.218 0.000 0.979 106 T HN 0.708 nan 8.240 nan 0.000 0.446 107 S N 2.973 118.656 115.700 -0.028 0.000 2.779 107 S HA 0.488 4.958 4.470 0.000 0.000 0.293 107 S C -1.181 173.407 174.600 -0.019 0.000 1.150 107 S CA -0.706 57.494 58.200 0.000 0.000 1.057 107 S CB 0.449 63.647 63.200 -0.004 0.000 1.021 107 S HN 0.895 nan 8.310 nan 0.000 0.485 108 H N 3.382 122.380 119.070 -0.121 0.000 2.943 108 H HA 0.541 5.097 4.556 0.000 0.000 0.323 108 H C -1.348 173.923 175.328 -0.095 0.000 1.296 108 H CA -1.049 54.870 56.048 -0.215 0.000 1.155 108 H CB 1.654 31.151 29.762 -0.442 0.000 1.882 108 H HN 0.636 nan 8.280 nan 0.000 0.553 109 R N 2.259 122.196 120.500 -0.939 0.000 2.371 109 R HA 0.236 4.576 4.340 0.000 0.000 0.312 109 R C -1.352 174.483 176.300 -0.775 0.000 0.980 109 R CA -0.408 55.349 56.100 -0.571 0.000 0.867 109 R CB 0.898 31.018 30.300 -0.299 0.000 1.163 109 R HN 0.639 nan 8.270 nan 0.000 0.492 110 E N 3.648 123.686 120.200 -0.270 0.000 2.156 110 E HA 0.059 4.409 4.350 0.000 0.000 0.279 110 E C -1.071 175.676 176.600 0.244 0.000 0.965 110 E CA -0.715 55.732 56.400 0.078 0.000 0.789 110 E CB 1.394 31.285 29.700 0.318 0.000 1.098 110 E HN 0.420 nan 8.360 nan 0.000 0.397 111 Y N 3.409 123.810 120.300 0.168 0.000 2.385 111 Y HA 0.059 4.609 4.550 0.000 0.000 0.346 111 Y C 0.248 176.077 175.900 -0.119 0.000 1.270 111 Y CA 0.593 58.681 58.100 -0.021 0.000 1.472 111 Y CB 0.550 38.969 38.460 -0.069 0.000 1.354 111 Y HN 0.567 nan 8.280 nan 0.000 0.611 112 L N 0.680 121.521 121.223 -0.636 0.000 2.658 112 L HA 0.308 4.648 4.340 0.000 0.000 0.222 112 L C -0.156 176.509 176.870 -0.342 0.000 1.033 112 L CA 0.784 55.410 54.840 -0.357 0.000 0.949 112 L CB 0.812 42.648 42.059 -0.373 0.000 1.698 112 L HN 0.764 nan 8.230 nan 0.000 0.498 113 T N -1.109 113.091 114.554 -0.591 0.000 2.700 113 T HA 0.147 4.497 4.350 0.000 0.000 0.307 113 T C -2.093 172.415 174.700 -0.321 0.000 1.580 113 T CA -0.452 61.489 62.100 -0.264 0.000 0.992 113 T CB 1.584 70.374 68.868 -0.130 0.000 1.577 113 T HN 0.180 nan 8.240 nan 0.000 0.496 114 Q N 2.608 122.367 119.800 -0.068 0.000 2.398 114 Q HA 0.542 4.882 4.340 0.000 0.000 0.251 114 Q C -0.939 175.046 176.000 -0.026 0.000 0.999 114 Q CA -0.571 55.216 55.803 -0.027 0.000 0.874 114 Q CB 0.896 29.671 28.738 0.063 0.000 1.215 114 Q HN 0.548 nan 8.270 nan 0.000 0.470 115 V N 5.253 125.156 119.914 -0.018 0.000 2.425 115 V HA -0.005 4.115 4.120 0.000 0.000 0.276 115 V C 0.060 176.171 176.094 0.029 0.000 1.017 115 V CA 0.096 62.404 62.300 0.013 0.000 1.062 115 V CB -0.087 31.776 31.823 0.066 0.000 0.997 115 V HN 0.751 nan 8.190 nan 0.000 0.476 116 N N 3.980 122.684 118.700 0.006 0.000 2.515 116 N HA 0.275 5.015 4.740 0.000 0.000 0.279 116 N C -0.070 175.435 175.510 -0.008 0.000 1.164 116 N CA -0.322 52.732 53.050 0.007 0.000 0.982 116 N CB 0.591 39.081 38.487 0.006 0.000 1.170 116 N HN 0.678 nan 8.380 nan 0.000 0.474 117 N N -0.885 117.814 118.700 -0.001 0.000 2.467 117 N HA 0.318 5.058 4.740 0.000 0.000 0.262 117 N C -0.832 174.668 175.510 -0.017 0.000 1.234 117 N CA -0.158 52.881 53.050 -0.018 0.000 0.952 117 N CB 0.628 39.115 38.487 -0.001 0.000 1.158 117 N HN 0.522 nan 8.380 nan 0.000 0.463 118 S N -0.978 114.704 115.700 -0.030 0.000 2.279 118 S HA 0.160 4.630 4.470 0.000 0.000 0.176 118 S C 0.804 175.423 174.600 0.031 0.000 1.554 118 S CA -0.623 57.574 58.200 -0.005 0.000 1.242 118 S CB 0.366 63.550 63.200 -0.028 0.000 1.163 118 S HN 0.592 nan 8.310 nan 0.000 0.449 119 S N 3.025 118.752 115.700 0.044 0.000 2.406 119 S HA -0.218 4.252 4.470 0.000 0.000 0.242 119 S C 1.739 176.406 174.600 0.112 0.000 1.079 119 S CA 1.889 60.131 58.200 0.070 0.000 1.133 119 S CB -1.598 61.638 63.200 0.059 0.000 1.005 119 S HN 1.045 nan 8.310 nan 0.000 0.443 120 G N 0.848 109.713 108.800 0.109 0.000 2.752 120 G HA2 0.292 4.252 3.960 0.000 0.000 0.209 120 G HA3 0.292 4.252 3.960 0.000 0.000 0.209 120 G C 0.150 175.209 174.900 0.266 0.000 1.392 120 G CA 0.786 45.977 45.100 0.152 0.000 0.873 120 G HN 0.817 nan 8.290 nan 0.000 0.586 121 F N -0.004 119.997 119.950 0.085 0.000 3.692 121 F HA 0.462 4.989 4.527 0.000 0.000 0.410 121 F C -0.995 174.857 175.800 0.086 0.000 1.124 121 F CA -1.030 57.036 58.000 0.111 0.000 1.474 121 F CB 0.590 39.637 39.000 0.077 0.000 2.346 121 F HN 0.181 nan 8.300 nan 0.000 0.789 122 V N 4.314 124.130 119.914 -0.163 0.000 3.019 122 V HA 0.864 4.984 4.120 0.000 0.000 0.317 122 V C -0.509 175.498 176.094 -0.145 0.000 1.094 122 V CA -0.928 61.349 62.300 -0.038 0.000 1.000 122 V CB 2.018 33.839 31.823 -0.003 0.000 1.060 122 V HN 0.401 nan 8.190 nan 0.000 0.443 123 V N 0.401 120.325 119.914 0.017 0.000 3.141 123 V HA 0.385 4.505 4.120 0.000 0.000 0.312 123 V C 0.313 176.422 176.094 0.024 0.000 1.157 123 V CA -1.119 61.206 62.300 0.042 0.000 1.041 123 V CB 2.308 34.242 31.823 0.186 0.000 1.071 123 V HN 0.939 nan 8.190 nan 0.000 0.441 124 N N 2.604 121.305 118.700 0.003 0.000 2.695 124 N HA -0.219 4.521 4.740 0.000 0.000 0.271 124 N C 1.061 176.567 175.510 -0.006 0.000 1.084 124 N CA 1.297 54.332 53.050 -0.026 0.000 0.891 124 N CB -0.611 37.855 38.487 -0.036 0.000 1.006 124 N HN 1.320 nan 8.380 nan 0.000 0.617 125 G N -1.929 106.870 108.800 -0.001 0.000 2.168 125 G HA2 -0.068 3.892 3.960 0.000 0.000 0.197 125 G HA3 -0.068 3.892 3.960 0.000 0.000 0.197 125 G C 0.637 175.553 174.900 0.027 0.000 0.997 125 G CA 0.097 45.203 45.100 0.009 0.000 0.658 125 G HN 1.111 nan 8.290 nan 0.000 0.513 126 G N -0.594 108.230 108.800 0.040 0.000 2.198 126 G HA2 -0.200 3.760 3.960 0.000 0.000 0.257 126 G HA3 -0.200 3.760 3.960 0.000 0.000 0.257 126 G C 0.216 175.148 174.900 0.053 0.000 1.042 126 G CA 0.591 45.728 45.100 0.063 0.000 0.791 126 G HN 1.364 nan 8.290 nan 0.000 0.502 127 I N -0.432 120.165 120.570 0.044 0.000 2.460 127 I HA 0.668 4.838 4.170 0.000 0.000 0.298 127 I C 0.267 176.406 176.117 0.038 0.000 0.989 127 I CA -1.320 60.003 61.300 0.037 0.000 1.173 127 I CB 2.073 40.090 38.000 0.029 0.000 1.338 127 I HN -0.089 nan 8.210 nan 0.000 0.456 128 V N 2.798 122.731 119.914 0.031 0.000 2.925 128 V HA 0.804 4.924 4.120 0.000 0.000 0.311 128 V C 0.110 176.217 176.094 0.022 0.000 1.104 128 V CA -0.652 61.669 62.300 0.036 0.000 0.954 128 V CB 1.734 33.578 31.823 0.036 0.000 1.022 128 V HN 1.044 nan 8.190 nan 0.000 0.427 129 G N 2.901 111.714 108.800 0.022 0.000 3.026 129 G HA2 -0.167 3.793 3.960 0.000 0.000 0.252 129 G HA3 -0.167 3.793 3.960 0.000 0.000 0.252 129 G C -0.281 174.623 174.900 0.007 0.000 1.070 129 G CA -0.691 44.416 45.100 0.011 0.000 1.183 129 G HN 0.821 nan 8.290 nan 0.000 0.571 130 N N 0.489 119.198 118.700 0.015 0.000 1.628 130 N HA -0.077 4.663 4.740 0.000 0.000 0.321 130 N C 1.587 177.086 175.510 -0.019 0.000 1.268 130 N CA 1.336 54.387 53.050 0.002 0.000 0.886 130 N CB 0.296 38.786 38.487 0.005 0.000 1.182 130 N HN 1.032 nan 8.380 nan 0.000 0.495 131 S N 2.269 117.952 115.700 -0.029 0.000 2.582 131 S HA 0.226 4.696 4.470 0.000 0.000 0.159 131 S C 1.580 176.138 174.600 -0.070 0.000 0.918 131 S CA 0.374 58.551 58.200 -0.039 0.000 1.287 131 S CB -0.307 62.878 63.200 -0.025 0.000 0.667 131 S HN 0.492 nan 8.310 nan 0.000 0.462 132 L N -0.051 121.117 121.223 -0.091 0.000 3.728 132 L HA -0.380 3.960 4.340 0.000 0.000 0.406 132 L C 0.898 177.674 176.870 -0.157 0.000 4.167 132 L CA 1.922 56.675 54.840 -0.145 0.000 0.623 132 L CB -2.397 39.546 42.059 -0.193 0.000 3.320 132 L HN 0.595 nan 8.230 nan 0.000 0.575 133 Q N 0.985 120.720 119.800 -0.108 0.000 4.078 133 Q HA -0.158 4.182 4.340 0.000 0.000 0.380 133 Q C 0.360 176.323 176.000 -0.062 0.000 1.164 133 Q CA 0.212 55.971 55.803 -0.074 0.000 1.246 133 Q CB -0.194 28.524 28.738 -0.033 0.000 1.084 133 Q HN 0.210 nan 8.270 nan 0.000 0.492 134 L N 3.435 124.622 121.223 -0.059 0.000 6.560 134 L HA -0.157 4.183 4.340 0.000 0.000 0.261 134 L C -0.069 176.915 176.870 0.190 0.000 1.702 134 L CA 1.244 56.126 54.840 0.069 0.000 0.754 134 L CB -1.139 40.941 42.059 0.036 0.000 1.417 134 L HN 0.400 nan 8.230 nan 0.000 0.346 135 N N 1.050 119.830 118.700 0.133 0.000 2.314 135 N HA 0.496 5.236 4.740 0.000 0.000 0.294 135 N C -2.810 172.668 175.510 -0.054 0.000 1.029 135 N CA -1.958 51.031 53.050 -0.102 0.000 0.845 135 N CB 2.051 40.482 38.487 -0.094 0.000 1.321 135 N HN -0.120 nan 8.380 nan 0.000 0.481 136 P HA 0.261 nan 4.420 nan 0.000 0.227 136 P C -1.517 175.816 177.300 0.056 0.000 1.815 136 P CA -0.430 62.703 63.100 0.055 0.000 1.134 136 P CB -0.151 31.436 31.700 -0.189 0.000 1.795 137 S N 1.304 117.069 115.700 0.108 0.000 2.736 137 S HA 0.362 4.832 4.470 0.000 0.000 0.285 137 S C 0.007 174.667 174.600 0.101 0.000 1.163 137 S CA -0.643 57.644 58.200 0.146 0.000 1.025 137 S CB 0.992 64.264 63.200 0.120 0.000 1.030 137 S HN 0.096 nan 8.310 nan 0.000 0.486 138 N N 2.104 120.876 118.700 0.121 0.000 2.200 138 N HA 0.186 4.926 4.740 0.000 0.000 0.224 138 N C 1.765 177.336 175.510 0.102 0.000 1.179 138 N CA 0.605 53.706 53.050 0.086 0.000 0.877 138 N CB 0.257 38.777 38.487 0.056 0.000 1.072 138 N HN 0.964 nan 8.380 nan 0.000 0.519 139 G N 0.664 109.554 108.800 0.150 0.000 3.710 139 G HA2 -0.449 3.511 3.960 0.000 0.000 0.250 139 G HA3 -0.449 3.511 3.960 0.000 0.000 0.250 139 G C 1.389 176.437 174.900 0.246 0.000 1.046 139 G CA 2.247 47.495 45.100 0.247 0.000 0.713 139 G HN 0.394 nan 8.290 nan 0.000 0.749 140 T N 0.118 114.733 114.554 0.103 0.000 2.684 140 T HA -0.076 4.274 4.350 0.000 0.000 0.267 140 T C 2.129 176.868 174.700 0.065 0.000 1.036 140 T CA 1.368 63.528 62.100 0.101 0.000 1.148 140 T CB -0.153 68.723 68.868 0.013 0.000 0.863 140 T HN 0.158 nan 8.240 nan 0.000 0.436 141 L N -0.469 120.753 121.223 -0.001 0.000 2.121 141 L HA 0.406 4.746 4.340 0.000 0.000 0.200 141 L C 0.038 176.849 176.870 -0.099 0.000 1.077 141 L CA 1.112 55.866 54.840 -0.143 0.000 0.766 141 L CB -0.612 41.212 42.059 -0.392 0.000 0.931 141 L HN 0.193 nan 8.230 nan 0.000 0.452 142 F N 0.280 120.304 119.950 0.123 0.000 2.377 142 F HA 0.186 4.713 4.527 0.000 0.000 0.360 142 F C 1.679 177.605 175.800 0.211 0.000 1.147 142 F CA -0.264 57.838 58.000 0.169 0.000 1.170 142 F CB 0.589 39.698 39.000 0.182 0.000 1.339 142 F HN -0.083 nan 8.300 nan 0.000 0.552 143 S N 1.780 117.724 115.700 0.405 0.000 2.515 143 S HA -0.153 4.317 4.470 0.000 0.000 0.231 143 S C 1.344 176.177 174.600 0.388 0.000 0.987 143 S CA 0.629 59.035 58.200 0.342 0.000 0.936 143 S CB -0.032 63.343 63.200 0.292 0.000 0.766 143 S HN 0.861 nan 8.310 nan 0.000 0.528 144 W N 0.810 122.263 121.300 0.254 0.000 3.127 144 W HA 0.381 5.041 4.660 0.000 0.000 0.248 144 W C 1.511 178.132 176.519 0.170 0.000 1.058 144 W CA -0.287 57.182 57.345 0.207 0.000 1.783 144 W CB -0.439 29.186 29.460 0.274 0.000 1.030 144 W HN 0.106 nan 8.180 nan 0.000 0.653 145 L N 3.341 124.804 121.223 0.400 0.000 2.351 145 L HA -0.157 4.183 4.340 0.000 0.000 0.220 145 L C -0.517 176.390 176.870 0.062 0.000 1.127 145 L CA 1.084 56.010 54.840 0.143 0.000 0.786 145 L CB -1.488 40.557 42.059 -0.025 0.000 0.914 145 L HN -0.113 nan 8.230 nan 0.000 0.443 146 P HA -0.336 nan 4.420 nan 0.000 0.227 146 P C 0.495 177.820 177.300 0.041 0.000 1.106 146 P CA 2.751 65.916 63.100 0.109 0.000 0.998 146 P CB -0.163 31.618 31.700 0.136 0.000 0.769 147 A N -2.209 120.583 122.820 -0.048 0.000 2.855 147 A HA 0.524 4.844 4.320 0.000 0.000 0.301 147 A C 1.538 179.077 177.584 -0.074 0.000 1.076 147 A CA -0.430 51.575 52.037 -0.053 0.000 1.004 147 A CB -0.598 18.351 19.000 -0.085 0.000 1.152 147 A HN 0.157 nan 8.150 nan 0.000 0.531 148 L N -1.498 119.703 121.223 -0.037 0.000 2.638 148 L HA 0.265 4.605 4.340 0.000 0.000 0.195 148 L C 2.143 179.113 176.870 0.167 0.000 1.065 148 L CA 0.806 55.663 54.840 0.028 0.000 0.859 148 L CB -0.123 41.929 42.059 -0.012 0.000 1.269 148 L HN 0.333 nan 8.230 nan 0.000 0.484 149 A N -0.645 122.239 122.820 0.108 0.000 2.176 149 A HA -0.033 4.287 4.320 0.000 0.000 0.214 149 A C 1.842 179.547 177.584 0.202 0.000 1.327 149 A CA 1.275 53.403 52.037 0.152 0.000 1.015 149 A CB -0.464 18.573 19.000 0.062 0.000 0.818 149 A HN 0.310 nan 8.150 nan 0.000 0.500 150 S N -0.779 115.032 115.700 0.185 0.000 2.559 150 S HA 0.083 4.553 4.470 0.000 0.000 0.226 150 S C 1.013 175.672 174.600 0.098 0.000 1.030 150 S CA -0.045 58.227 58.200 0.119 0.000 0.956 150 S CB -0.097 63.143 63.200 0.067 0.000 0.900 150 S HN 0.643 nan 8.310 nan 0.000 0.510 151 N N 0.522 119.306 118.700 0.140 0.000 2.214 151 N HA 0.302 5.042 4.740 0.000 0.000 0.214 151 N C -1.145 174.211 175.510 -0.257 0.000 1.132 151 N CA 0.224 53.237 53.050 -0.062 0.000 0.856 151 N CB 0.480 38.895 38.487 -0.119 0.000 1.020 151 N HN 0.326 nan 8.380 nan 0.000 0.509 152 F N -0.826 119.163 119.950 0.064 0.000 2.640 152 F HA 0.314 4.841 4.527 0.000 0.000 0.324 152 F C 1.144 177.040 175.800 0.160 0.000 1.077 152 F CA -0.931 57.139 58.000 0.117 0.000 0.965 152 F CB 1.720 40.790 39.000 0.116 0.000 1.351 152 F HN -0.249 nan 8.300 nan 0.000 0.487 153 D N -0.663 120.008 120.400 0.452 0.000 2.498 153 D HA 0.065 4.705 4.640 0.000 0.000 0.223 153 D C -0.460 176.071 176.300 0.384 0.000 1.125 153 D CA 0.682 54.900 54.000 0.362 0.000 0.835 153 D CB 0.759 41.728 40.800 0.281 0.000 1.086 153 D HN 0.312 nan 8.370 nan 0.000 0.510 154 Q N 0.374 120.409 119.800 0.392 0.000 2.372 154 Q HA 0.269 4.609 4.340 0.000 0.000 0.273 154 Q C -0.998 175.171 176.000 0.282 0.000 1.078 154 Q CA -0.796 55.120 55.803 0.188 0.000 0.806 154 Q CB 2.530 31.335 28.738 0.111 0.000 1.332 154 Q HN 0.208 nan 8.270 nan 0.000 0.435 155 Y N -1.577 118.762 120.300 0.064 0.000 2.536 155 Y HA 0.879 5.429 4.550 0.000 0.000 0.347 155 Y C -0.833 175.030 175.900 -0.062 0.000 1.000 155 Y CA -0.820 57.268 58.100 -0.020 0.000 1.051 155 Y CB 2.012 40.396 38.460 -0.126 0.000 1.259 155 Y HN 0.408 nan 8.280 nan 0.000 0.468 156 S N 2.627 118.369 115.700 0.069 0.000 2.570 156 S HA 0.423 4.893 4.470 0.000 0.000 0.286 156 S C -1.348 173.287 174.600 0.059 0.000 1.143 156 S CA -0.854 57.367 58.200 0.034 0.000 0.921 156 S CB 0.547 63.778 63.200 0.052 0.000 1.108 156 S HN 0.687 nan 8.310 nan 0.000 0.456 157 F N 1.748 121.827 119.950 0.215 0.000 2.362 157 F HA 0.534 5.061 4.527 0.000 0.000 0.340 157 F C 1.572 177.440 175.800 0.112 0.000 1.088 157 F CA -0.302 57.796 58.000 0.162 0.000 1.096 157 F CB 0.992 40.099 39.000 0.178 0.000 1.486 157 F HN 0.681 nan 8.300 nan 0.000 0.500 158 N N -1.942 116.945 118.700 0.313 0.000 2.011 158 N HA 0.046 4.786 4.740 0.000 0.000 0.254 158 N C -1.145 174.439 175.510 0.124 0.000 1.205 158 N CA -0.063 53.089 53.050 0.170 0.000 0.783 158 N CB 1.034 39.594 38.487 0.122 0.000 1.472 158 N HN 0.267 nan 8.380 nan 0.000 0.524 159 S N 0.714 116.494 115.700 0.133 0.000 2.546 159 S HA 0.713 5.183 4.470 0.000 0.000 0.272 159 S C -1.903 172.719 174.600 0.038 0.000 1.140 159 S CA -0.428 57.807 58.200 0.059 0.000 0.920 159 S CB 1.408 64.634 63.200 0.043 0.000 1.083 159 S HN -0.083 nan 8.310 nan 0.000 0.476 160 V N 4.076 123.969 119.914 -0.036 0.000 2.817 160 V HA 0.660 4.780 4.120 0.000 0.000 0.303 160 V C -1.138 174.917 176.094 -0.065 0.000 1.151 160 V CA -0.645 61.609 62.300 -0.077 0.000 0.929 160 V CB 1.914 33.594 31.823 -0.237 0.000 1.030 160 V HN 0.753 nan 8.190 nan 0.000 0.427 161 V N 5.024 124.914 119.914 -0.040 0.000 2.733 161 V HA 0.512 4.632 4.120 0.000 0.000 0.306 161 V C -0.514 175.563 176.094 -0.028 0.000 1.084 161 V CA -0.573 61.705 62.300 -0.037 0.000 0.905 161 V CB 2.166 33.974 31.823 -0.026 0.000 1.010 161 V HN 0.701 nan 8.190 nan 0.000 0.424 162 L N 3.672 124.874 121.223 -0.035 0.000 2.326 162 L HA 0.538 4.878 4.340 0.000 0.000 0.278 162 L C -0.305 176.572 176.870 0.011 0.000 1.092 162 L CA -0.097 54.726 54.840 -0.028 0.000 0.810 162 L CB 0.969 42.993 42.059 -0.057 0.000 1.153 162 L HN 0.611 nan 8.230 nan 0.000 0.439 163 D N 2.187 122.617 120.400 0.050 0.000 2.375 163 D HA 0.206 4.846 4.640 0.000 0.000 0.247 163 D C -1.456 174.932 176.300 0.148 0.000 1.061 163 D CA -0.239 53.814 54.000 0.088 0.000 0.834 163 D CB 2.419 43.274 40.800 0.092 0.000 1.247 163 D HN 0.326 nan 8.370 nan 0.000 0.489 164 Y N 3.309 123.606 120.300 -0.005 0.000 2.447 164 Y HA 0.325 4.875 4.550 0.000 0.000 0.325 164 Y C -0.850 175.054 175.900 0.006 0.000 0.976 164 Y CA -0.475 57.615 58.100 -0.017 0.000 1.280 164 Y CB 0.571 38.992 38.460 -0.066 0.000 1.104 164 Y HN 0.087 nan 8.280 nan 0.000 0.486 165 V N 7.243 126.848 119.914 -0.515 0.000 3.369 165 V HA 0.645 4.765 4.120 0.000 0.000 0.309 165 V C -2.435 173.195 176.094 -0.773 0.000 1.069 165 V CA -2.022 60.045 62.300 -0.389 0.000 1.042 165 V CB 1.741 33.503 31.823 -0.103 0.000 1.192 165 V HN 0.666 nan 8.190 nan 0.000 0.447 166 P HA 0.387 nan 4.420 nan 0.000 0.308 166 P C 0.164 177.423 177.300 -0.067 0.000 1.694 166 P CA -0.532 62.420 63.100 -0.247 0.000 1.342 166 P CB 1.400 33.057 31.700 -0.071 0.000 1.227 167 L N 1.141 122.339 121.223 -0.043 0.000 2.141 167 L HA -0.022 4.318 4.340 0.000 0.000 0.209 167 L C 1.295 178.185 176.870 0.033 0.000 1.094 167 L CA 0.901 55.746 54.840 0.008 0.000 0.763 167 L CB -1.235 40.834 42.059 0.016 0.000 0.908 167 L HN 0.253 nan 8.230 nan 0.000 0.437 168 C N 0.912 120.246 119.300 0.056 0.000 2.769 168 C HA 0.746 5.206 4.460 0.000 0.000 0.296 168 C C 0.942 175.986 174.990 0.089 0.000 1.538 168 C CA -0.091 58.972 59.018 0.075 0.000 2.178 168 C CB -0.154 27.649 27.740 0.105 0.000 2.077 168 C HN 0.441 nan 8.230 nan 0.000 0.648 169 G N -1.270 107.577 108.800 0.078 0.000 2.563 169 G HA2 0.480 4.440 3.960 0.000 0.000 0.302 169 G HA3 0.480 4.440 3.960 0.000 0.000 0.302 169 G C 0.172 175.054 174.900 -0.030 0.000 1.301 169 G CA 0.264 45.391 45.100 0.046 0.000 0.965 169 G HN 1.120 nan 8.290 nan 0.000 0.480 170 T N -0.894 113.594 114.554 -0.109 0.000 3.736 170 T HA -0.000 4.350 4.350 0.000 0.000 0.263 170 T C 1.301 175.570 174.700 -0.718 0.000 1.195 170 T CA 1.960 63.748 62.100 -0.520 0.000 0.986 170 T CB -0.518 68.102 68.868 -0.412 0.000 0.990 170 T HN 0.661 nan 8.240 nan 0.000 0.582 171 T N -1.286 113.018 114.554 -0.417 0.000 3.252 171 T HA 0.231 4.581 4.350 0.000 0.000 0.295 171 T C 0.093 174.701 174.700 -0.153 0.000 0.897 171 T CA -0.294 61.634 62.100 -0.286 0.000 0.905 171 T CB 0.129 68.889 68.868 -0.180 0.000 1.202 171 T HN 0.438 nan 8.240 nan 0.000 0.592 172 E N 0.915 121.060 120.200 -0.093 0.000 2.416 172 E HA 0.379 4.729 4.350 0.000 0.000 0.254 172 E C -0.749 175.872 176.600 0.035 0.000 1.241 172 E CA 0.056 56.464 56.400 0.013 0.000 0.969 172 E CB 0.799 30.551 29.700 0.087 0.000 0.999 172 E HN 0.100 nan 8.360 nan 0.000 0.481 173 V N 2.402 122.358 119.914 0.070 0.000 2.538 173 V HA 0.710 4.830 4.120 0.000 0.000 0.265 173 V C 0.170 176.312 176.094 0.080 0.000 0.977 173 V CA 0.072 62.421 62.300 0.081 0.000 0.852 173 V CB 0.519 32.368 31.823 0.043 0.000 1.058 173 V HN 0.747 nan 8.190 nan 0.000 0.462 174 G N 2.916 111.773 108.800 0.094 0.000 2.570 174 G HA2 0.746 4.706 3.960 0.000 0.000 0.310 174 G HA3 0.746 4.706 3.960 0.000 0.000 0.310 174 G C -1.937 172.904 174.900 -0.099 0.000 1.266 174 G CA -0.849 44.254 45.100 0.004 0.000 0.825 174 G HN 0.413 nan 8.290 nan 0.000 0.483 175 R N -1.100 119.236 120.500 -0.275 0.000 2.621 175 R HA 0.750 5.090 4.340 0.000 0.000 0.284 175 R C -1.023 174.991 176.300 -0.476 0.000 0.998 175 R CA -0.394 55.410 56.100 -0.494 0.000 0.895 175 R CB 1.982 31.621 30.300 -1.102 0.000 1.195 175 R HN 0.560 nan 8.270 nan 0.000 0.450 176 V N 1.349 121.001 119.914 -0.436 0.000 3.113 176 V HA 0.982 5.102 4.120 0.000 0.000 0.316 176 V C -0.916 174.945 176.094 -0.388 0.000 1.125 176 V CA -0.575 61.465 62.300 -0.433 0.000 1.026 176 V CB 2.098 33.583 31.823 -0.564 0.000 1.080 176 V HN 0.883 nan 8.190 nan 0.000 0.444 177 A N 2.542 125.179 122.820 -0.306 0.000 2.512 177 A HA 0.623 4.943 4.320 0.000 0.000 0.290 177 A C -1.454 176.081 177.584 -0.082 0.000 1.041 177 A CA -0.453 51.484 52.037 -0.167 0.000 0.911 177 A CB 0.635 19.609 19.000 -0.044 0.000 1.407 177 A HN 0.668 nan 8.150 nan 0.000 0.398 178 L N 3.696 124.856 121.223 -0.104 0.000 2.276 178 L HA 0.633 4.973 4.340 0.000 0.000 0.286 178 L C 0.018 176.882 176.870 -0.009 0.000 1.061 178 L CA -0.611 54.170 54.840 -0.098 0.000 0.807 178 L CB 0.561 42.540 42.059 -0.133 0.000 1.177 178 L HN 0.878 nan 8.230 nan 0.000 0.429 179 Y N 2.132 122.335 120.300 -0.162 0.000 2.773 179 Y HA 0.753 5.303 4.550 0.000 0.000 0.323 179 Y C -1.343 174.442 175.900 -0.191 0.000 1.183 179 Y CA -1.783 56.181 58.100 -0.226 0.000 1.144 179 Y CB 1.676 39.835 38.460 -0.502 0.000 1.340 179 Y HN 0.322 nan 8.280 nan 0.000 0.531 180 F N 1.880 121.724 119.950 -0.176 0.000 2.730 180 F HA 0.295 4.822 4.527 0.000 0.000 0.335 180 F C -1.548 174.238 175.800 -0.024 0.000 1.212 180 F CA -0.704 57.197 58.000 -0.165 0.000 1.016 180 F CB 1.053 39.999 39.000 -0.091 0.000 1.290 180 F HN 0.728 nan 8.300 nan 0.000 0.495 181 D N 5.334 125.490 120.400 -0.407 0.000 2.274 181 D HA 0.128 4.768 4.640 0.000 0.000 0.239 181 D C 0.758 176.753 176.300 -0.509 0.000 1.104 181 D CA -0.169 53.759 54.000 -0.120 0.000 0.840 181 D CB 2.017 42.910 40.800 0.156 0.000 1.100 181 D HN 0.624 nan 8.370 nan 0.000 0.477 182 K N 2.291 122.617 120.400 -0.124 0.000 2.360 182 K HA -0.151 4.169 4.320 0.000 0.000 0.201 182 K C 0.154 176.756 176.600 0.003 0.000 1.046 182 K CA 0.667 56.958 56.287 0.005 0.000 0.940 182 K CB 0.021 32.664 32.500 0.238 0.000 0.748 182 K HN 0.249 nan 8.250 nan 0.000 0.465 183 D N -0.339 120.067 120.400 0.011 0.000 2.522 183 D HA 0.048 4.688 4.640 0.000 0.000 0.218 183 D C 0.283 176.583 176.300 0.000 0.000 1.149 183 D CA 0.052 54.067 54.000 0.024 0.000 0.981 183 D CB 0.237 41.068 40.800 0.051 0.000 1.041 183 D HN 0.061 nan 8.370 nan 0.000 0.518 184 S N 2.479 118.168 115.700 -0.018 0.000 2.484 184 S HA -0.293 4.177 4.470 0.000 0.000 0.269 184 S C 1.273 175.876 174.600 0.005 0.000 0.997 184 S CA 1.805 59.996 58.200 -0.016 0.000 0.973 184 S CB 0.022 63.233 63.200 0.019 0.000 0.737 184 S HN 0.641 nan 8.310 nan 0.000 0.515 185 Q N -0.999 118.814 119.800 0.021 0.000 2.342 185 Q HA 0.163 4.503 4.340 0.000 0.000 0.261 185 Q C -0.132 175.889 176.000 0.035 0.000 0.841 185 Q CA -0.158 55.661 55.803 0.027 0.000 0.969 185 Q CB 0.335 29.090 28.738 0.028 0.000 1.136 185 Q HN 0.527 nan 8.270 nan 0.000 0.528 186 D N 2.158 122.585 120.400 0.045 0.000 2.341 186 D HA -0.029 4.611 4.640 0.000 0.000 0.235 186 D C -2.242 174.096 176.300 0.063 0.000 1.265 186 D CA -0.122 53.910 54.000 0.053 0.000 0.888 186 D CB 0.366 41.209 40.800 0.072 0.000 1.192 186 D HN -0.013 nan 8.370 nan 0.000 0.462 187 P HA 0.328 nan 4.420 nan 0.000 0.314 187 P C -0.972 176.385 177.300 0.095 0.000 1.306 187 P CA -0.563 62.573 63.100 0.059 0.000 0.782 187 P CB 0.679 32.403 31.700 0.039 0.000 1.337 188 E N 0.458 120.714 120.200 0.095 0.000 2.250 188 E HA 0.321 4.671 4.350 0.000 0.000 0.265 188 E C -1.980 174.687 176.600 0.112 0.000 1.033 188 E CA -1.961 54.523 56.400 0.141 0.000 0.888 188 E CB -0.961 28.831 29.700 0.153 0.000 1.151 188 E HN 0.366 nan 8.360 nan 0.000 0.412 189 P HA -0.115 nan 4.420 nan 0.000 0.255 189 P C -0.304 176.994 177.300 -0.004 0.000 1.173 189 P CA 0.256 63.425 63.100 0.116 0.000 0.780 189 P CB 1.025 32.766 31.700 0.069 0.000 0.758 190 A N 4.650 127.371 122.820 -0.164 0.000 1.855 190 A HA -0.074 4.246 4.320 0.000 0.000 0.215 190 A C 1.033 178.139 177.584 -0.797 0.000 1.191 190 A CA 1.645 53.481 52.037 -0.335 0.000 0.613 190 A CB -0.347 18.506 19.000 -0.246 0.000 0.829 190 A HN 0.755 nan 8.150 nan 0.000 0.442 191 D N -3.852 116.074 120.400 -0.790 0.000 2.895 191 D HA 0.248 4.888 4.640 0.000 0.000 0.320 191 D C 0.561 176.601 176.300 -0.434 0.000 1.249 191 D CA -0.701 52.752 54.000 -0.912 0.000 0.997 191 D CB 0.371 40.905 40.800 -0.444 0.000 1.430 191 D HN -0.008 nan 8.370 nan 0.000 0.558 192 R N -0.447 119.906 120.500 -0.246 0.000 2.094 192 R HA -0.062 4.278 4.340 0.000 0.000 0.239 192 R C 2.116 178.366 176.300 -0.084 0.000 1.137 192 R CA 1.933 57.934 56.100 -0.165 0.000 0.943 192 R CB -0.466 29.649 30.300 -0.308 0.000 0.850 192 R HN 0.261 nan 8.270 nan 0.000 0.433 193 V N 0.812 120.656 119.914 -0.115 0.000 2.809 193 V HA -0.143 3.977 4.120 0.000 0.000 0.256 193 V C 1.816 177.859 176.094 -0.084 0.000 1.080 193 V CA 1.535 63.784 62.300 -0.085 0.000 1.102 193 V CB -0.367 31.399 31.823 -0.094 0.000 0.705 193 V HN 0.339 nan 8.190 nan 0.000 0.475 194 E N 0.115 120.252 120.200 -0.105 0.000 2.076 194 E HA -0.097 4.253 4.350 0.000 0.000 0.190 194 E C 2.188 178.733 176.600 -0.092 0.000 0.979 194 E CA 0.928 57.246 56.400 -0.137 0.000 0.807 194 E CB -0.040 29.564 29.700 -0.160 0.000 0.761 194 E HN 0.566 nan 8.360 nan 0.000 0.454 195 L N 0.891 122.146 121.223 0.053 0.000 1.994 195 L HA -0.142 4.198 4.340 0.000 0.000 0.208 195 L C 2.407 179.392 176.870 0.191 0.000 1.071 195 L CA 1.705 56.654 54.840 0.183 0.000 0.745 195 L CB -0.324 41.914 42.059 0.299 0.000 0.892 195 L HN 0.068 nan 8.230 nan 0.000 0.431 196 A N -0.049 122.844 122.820 0.122 0.000 2.076 196 A HA -0.223 4.097 4.320 0.000 0.000 0.220 196 A C 1.905 179.531 177.584 0.070 0.000 1.160 196 A CA 1.878 53.978 52.037 0.106 0.000 0.653 196 A CB -0.862 18.176 19.000 0.063 0.000 0.801 196 A HN 0.734 nan 8.150 nan 0.000 0.455 197 N N -1.115 117.579 118.700 -0.010 0.000 2.409 197 N HA 0.004 4.744 4.740 0.000 0.000 0.179 197 N C -0.532 174.940 175.510 -0.063 0.000 1.032 197 N CA 0.015 53.025 53.050 -0.067 0.000 0.898 197 N CB -0.079 38.313 38.487 -0.158 0.000 0.971 197 N HN 0.410 nan 8.380 nan 0.000 0.441 198 F N 1.586 121.530 119.950 -0.009 0.000 2.604 198 F HA -0.082 4.445 4.527 0.000 0.000 0.390 198 F C 2.044 177.884 175.800 0.066 0.000 1.053 198 F CA 0.153 58.174 58.000 0.035 0.000 1.256 198 F CB 0.150 39.180 39.000 0.050 0.000 0.996 198 F HN 0.013 nan 8.300 nan 0.000 0.564 199 G N 2.832 111.815 108.800 0.306 0.000 2.586 199 G HA2 -0.215 3.746 3.960 0.000 0.000 0.218 199 G HA3 -0.215 3.746 3.960 0.000 0.000 0.218 199 G C 0.739 175.744 174.900 0.174 0.000 1.216 199 G CA 0.588 45.810 45.100 0.203 0.000 0.786 199 G HN 0.440 nan 8.290 nan 0.000 0.583 200 V N 1.746 121.784 119.914 0.207 0.000 2.056 200 V HA 0.419 4.539 4.120 0.000 0.000 0.267 200 V C 0.125 176.302 176.094 0.139 0.000 1.535 200 V CA -0.132 62.238 62.300 0.118 0.000 1.475 200 V CB -0.182 31.653 31.823 0.021 0.000 1.441 200 V HN 0.345 nan 8.190 nan 0.000 0.500 201 L N 2.139 123.450 121.223 0.146 0.000 2.322 201 L HA 0.823 5.163 4.340 0.000 0.000 0.269 201 L C -0.463 176.446 176.870 0.065 0.000 1.012 201 L CA -0.818 54.100 54.840 0.131 0.000 0.815 201 L CB 2.121 44.296 42.059 0.193 0.000 1.295 201 L HN 0.296 nan 8.230 nan 0.000 0.438 202 K N 1.988 122.408 120.400 0.034 0.000 2.422 202 K HA 0.432 4.752 4.320 0.000 0.000 0.251 202 K C -1.578 174.999 176.600 -0.038 0.000 0.933 202 K CA -0.367 55.913 56.287 -0.012 0.000 0.798 202 K CB 1.725 34.199 32.500 -0.045 0.000 1.238 202 K HN 0.491 nan 8.250 nan 0.000 0.428 203 E N 2.872 123.043 120.200 -0.049 0.000 2.207 203 E HA 0.291 4.641 4.350 0.000 0.000 0.250 203 E C -0.986 175.536 176.600 -0.130 0.000 0.890 203 E CA -0.505 55.853 56.400 -0.070 0.000 0.749 203 E CB 1.797 31.494 29.700 -0.004 0.000 1.193 203 E HN 0.623 nan 8.360 nan 0.000 0.423 204 T N 0.964 115.390 114.554 -0.213 0.000 2.885 204 T HA 0.571 4.921 4.350 0.000 0.000 0.285 204 T C 0.369 174.885 174.700 -0.307 0.000 1.019 204 T CA -0.558 61.381 62.100 -0.267 0.000 1.010 204 T CB 1.850 70.537 68.868 -0.302 0.000 1.022 204 T HN 0.486 nan 8.240 nan 0.000 0.466 205 A N 3.632 126.241 122.820 -0.352 0.000 2.339 205 A HA 0.370 4.690 4.320 0.000 0.000 0.272 205 A C -1.265 176.116 177.584 -0.339 0.000 1.182 205 A CA -0.511 51.321 52.037 -0.341 0.000 0.819 205 A CB -0.444 18.159 19.000 -0.662 0.000 1.115 205 A HN 0.579 nan 8.150 nan 0.000 0.512 206 P HA -0.026 nan 4.420 nan 0.000 0.214 206 P C 1.611 179.003 177.300 0.154 0.000 1.152 206 P CA 1.381 64.484 63.100 0.005 0.000 0.874 206 P CB -0.336 31.492 31.700 0.213 0.000 0.782 207 W N 1.533 122.884 121.300 0.084 0.000 2.331 207 W HA 0.032 4.692 4.660 0.000 0.000 0.291 207 W C 0.546 177.115 176.519 0.083 0.000 1.214 207 W CA 0.393 57.782 57.345 0.075 0.000 1.228 207 W CB -1.962 27.520 29.460 0.036 0.000 1.135 207 W HN -0.154 nan 8.180 nan 0.000 0.537 208 A N 1.476 124.057 122.820 -0.398 0.000 2.302 208 A HA 0.353 4.673 4.320 0.000 0.000 0.285 208 A C -0.281 177.251 177.584 -0.087 0.000 1.105 208 A CA -0.501 51.342 52.037 -0.324 0.000 0.816 208 A CB 0.708 19.298 19.000 -0.682 0.000 1.067 208 A HN 0.256 nan 8.150 nan 0.000 0.489 209 E N 0.167 120.343 120.200 -0.039 0.000 2.216 209 E HA 0.575 4.925 4.350 0.000 0.000 0.279 209 E C -0.418 176.211 176.600 0.049 0.000 0.997 209 E CA -0.396 56.030 56.400 0.044 0.000 0.817 209 E CB 1.169 30.872 29.700 0.005 0.000 1.096 209 E HN 0.828 nan 8.360 nan 0.000 0.393 210 A N 4.689 127.594 122.820 0.142 0.000 2.469 210 A HA 0.730 5.050 4.320 0.000 0.000 0.299 210 A C -1.003 176.619 177.584 0.064 0.000 1.098 210 A CA -0.724 51.360 52.037 0.077 0.000 0.737 210 A CB 1.618 20.646 19.000 0.047 0.000 1.312 210 A HN 0.692 nan 8.150 nan 0.000 0.414 211 M N 0.703 120.310 119.600 0.011 0.000 2.550 211 M HA 0.640 5.120 4.480 0.000 0.000 0.292 211 M C -2.080 174.209 176.300 -0.019 0.000 1.221 211 M CA -0.800 54.501 55.300 0.002 0.000 0.873 211 M CB 2.305 34.900 32.600 -0.008 0.000 1.727 211 M HN 0.633 nan 8.290 nan 0.000 0.459 212 L N 2.191 123.400 121.223 -0.023 0.000 2.543 212 L HA 0.539 4.879 4.340 0.000 0.000 0.265 212 L C -1.500 175.340 176.870 -0.050 0.000 0.945 212 L CA -0.126 54.691 54.840 -0.039 0.000 0.869 212 L CB 2.203 44.235 42.059 -0.045 0.000 1.294 212 L HN 0.658 nan 8.230 nan 0.000 0.405 213 R N 5.076 125.538 120.500 -0.063 0.000 2.532 213 R HA 0.768 5.108 4.340 0.000 0.000 0.295 213 R C -0.993 175.226 176.300 -0.135 0.000 0.968 213 R CA -0.693 55.359 56.100 -0.079 0.000 0.916 213 R CB 1.942 32.204 30.300 -0.064 0.000 1.124 213 R HN 0.525 nan 8.270 nan 0.000 0.463 214 I N 3.060 123.533 120.570 -0.161 0.000 2.441 214 I HA 0.312 4.482 4.170 0.000 0.000 0.295 214 I C -2.038 173.888 176.117 -0.319 0.000 0.994 214 I CA -2.543 58.579 61.300 -0.297 0.000 1.144 214 I CB 2.106 39.979 38.000 -0.212 0.000 1.314 214 I HN 0.275 nan 8.210 nan 0.000 0.445 215 P HA 0.146 nan 4.420 nan 0.000 0.274 215 P C -0.750 176.455 177.300 -0.157 0.000 1.291 215 P CA -0.103 62.808 63.100 -0.315 0.000 0.815 215 P CB 0.215 31.748 31.700 -0.279 0.000 0.897 216 T N 3.493 118.025 114.554 -0.037 0.000 2.767 216 T HA 0.240 4.590 4.350 0.000 0.000 0.284 216 T C 0.309 175.061 174.700 0.087 0.000 0.973 216 T CA -0.551 61.597 62.100 0.080 0.000 0.996 216 T CB 1.003 69.944 68.868 0.121 0.000 0.927 216 T HN 0.388 nan 8.240 nan 0.000 0.456 217 D N 2.265 122.736 120.400 0.119 0.000 2.478 217 D HA 0.242 4.882 4.640 0.000 0.000 0.274 217 D C -0.074 176.277 176.300 0.085 0.000 1.234 217 D CA -0.765 53.286 54.000 0.084 0.000 1.069 217 D CB 1.286 42.135 40.800 0.080 0.000 1.113 217 D HN 0.361 nan 8.370 nan 0.000 0.571 218 K N 0.015 120.441 120.400 0.042 0.000 3.084 218 K HA 0.284 4.604 4.320 0.000 0.000 0.210 218 K C -0.675 175.894 176.600 -0.052 0.000 1.137 218 K CA -0.394 55.902 56.287 0.017 0.000 1.010 218 K CB 1.334 33.846 32.500 0.021 0.000 0.806 218 K HN 0.165 nan 8.250 nan 0.000 0.460 219 V N 2.053 121.930 119.914 -0.063 0.000 2.607 219 V HA 0.080 4.200 4.120 0.000 0.000 0.289 219 V C 0.736 176.689 176.094 -0.236 0.000 1.053 219 V CA -0.681 61.551 62.300 -0.113 0.000 0.996 219 V CB 1.014 32.797 31.823 -0.066 0.000 0.995 219 V HN 0.217 nan 8.190 nan 0.000 0.476 220 K N 4.886 125.115 120.400 -0.286 0.000 1.981 220 K HA 0.089 4.409 4.320 0.000 0.000 0.220 220 K C 0.120 176.393 176.600 -0.545 0.000 1.176 220 K CA 0.438 56.469 56.287 -0.427 0.000 1.181 220 K CB -0.636 31.629 32.500 -0.391 0.000 1.218 220 K HN 0.475 nan 8.250 nan 0.000 0.260 221 R N 1.140 121.238 120.500 -0.670 0.000 2.598 221 R HA 0.281 4.621 4.340 0.000 0.000 0.279 221 R C -0.715 175.226 176.300 -0.599 0.000 0.984 221 R CA -0.624 55.087 56.100 -0.650 0.000 0.999 221 R CB 0.745 30.540 30.300 -0.842 0.000 1.114 221 R HN 0.162 nan 8.270 nan 0.000 0.493 222 Y N 1.137 121.379 120.300 -0.097 0.000 2.310 222 Y HA 0.244 4.794 4.550 0.000 0.000 0.326 222 Y C 0.425 176.519 175.900 0.324 0.000 1.151 222 Y CA -0.566 57.586 58.100 0.088 0.000 1.195 222 Y CB 1.023 39.511 38.460 0.045 0.000 1.210 222 Y HN 0.562 nan 8.280 nan 0.000 0.483 223 C N 1.334 120.944 119.300 0.517 0.000 2.633 223 C HA 0.074 4.534 4.460 0.000 0.000 0.345 223 C C 0.647 175.761 174.990 0.207 0.000 1.384 223 C CA -0.980 58.249 59.018 0.351 0.000 2.418 223 C CB -0.243 27.668 27.740 0.285 0.000 2.425 223 C HN 0.781 nan 8.230 nan 0.000 0.705 224 N N 1.117 119.898 118.700 0.134 0.000 3.331 224 N HA 0.131 4.871 4.740 0.000 0.000 0.303 224 N C 0.275 175.819 175.510 0.058 0.000 1.326 224 N CA 0.061 53.159 53.050 0.080 0.000 1.207 224 N CB -0.074 38.447 38.487 0.056 0.000 1.477 224 N HN 0.534 nan 8.380 nan 0.000 0.541 225 D N -0.885 119.546 120.400 0.052 0.000 2.414 225 D HA 0.052 4.692 4.640 0.000 0.000 0.237 225 D C 0.217 176.521 176.300 0.008 0.000 0.975 225 D CA 0.739 54.761 54.000 0.037 0.000 0.917 225 D CB 0.239 41.064 40.800 0.043 0.000 1.061 225 D HN 0.190 nan 8.370 nan 0.000 0.480 226 S N 0.437 116.123 115.700 -0.023 0.000 2.603 226 S HA 0.538 5.008 4.470 0.000 0.000 0.268 226 S C 0.137 174.719 174.600 -0.030 0.000 1.317 226 S CA -0.693 57.484 58.200 -0.038 0.000 1.012 226 S CB 1.762 64.914 63.200 -0.079 0.000 0.926 226 S HN 0.270 nan 8.310 nan 0.000 0.539 227 A N 1.309 124.114 122.820 -0.025 0.000 2.330 227 A HA 0.839 5.159 4.320 0.000 0.000 0.329 227 A C -0.218 177.358 177.584 -0.014 0.000 1.135 227 A CA -0.773 51.257 52.037 -0.011 0.000 0.817 227 A CB 1.003 20.000 19.000 -0.004 0.000 1.269 227 A HN 0.892 nan 8.150 nan 0.000 0.469 228 T N -1.157 113.397 114.554 -0.000 0.000 3.548 228 T HA 0.377 4.727 4.350 0.000 0.000 0.329 228 T C 0.137 174.846 174.700 0.016 0.000 0.960 228 T CA -0.334 61.769 62.100 0.006 0.000 1.041 228 T CB 0.308 69.187 68.868 0.018 0.000 1.065 228 T HN 0.515 nan 8.240 nan 0.000 0.459 229 V N 1.088 121.009 119.914 0.011 0.000 2.809 229 V HA -0.000 4.120 4.120 0.000 0.000 0.256 229 V C 1.252 177.358 176.094 0.021 0.000 1.080 229 V CA 1.153 63.461 62.300 0.013 0.000 1.102 229 V CB -0.332 31.496 31.823 0.008 0.000 0.705 229 V HN 0.861 nan 8.190 nan 0.000 0.475 230 D N 0.562 120.979 120.400 0.027 0.000 2.881 230 D HA 0.074 4.714 4.640 0.000 0.000 0.240 230 D C 1.397 177.726 176.300 0.049 0.000 1.249 230 D CA -0.040 53.981 54.000 0.035 0.000 0.839 230 D CB 0.314 41.135 40.800 0.036 0.000 1.042 230 D HN 0.533 nan 8.370 nan 0.000 0.475 231 Q N 0.417 120.245 119.800 0.046 0.000 2.459 231 Q HA -0.308 4.032 4.340 0.000 0.000 0.218 231 Q C 1.966 178.009 176.000 0.071 0.000 1.002 231 Q CA 1.558 57.396 55.803 0.058 0.000 0.956 231 Q CB -0.438 28.325 28.738 0.041 0.000 0.932 231 Q HN 0.517 nan 8.270 nan 0.000 0.442 232 K N 0.674 121.112 120.400 0.063 0.000 2.044 232 K HA -0.066 4.254 4.320 0.000 0.000 0.204 232 K C 1.695 178.347 176.600 0.087 0.000 1.049 232 K CA 1.045 57.373 56.287 0.069 0.000 0.945 232 K CB -0.286 32.246 32.500 0.054 0.000 0.724 232 K HN 0.176 nan 8.250 nan 0.000 0.440 233 L N 1.005 122.276 121.223 0.080 0.000 2.642 233 L HA -0.002 4.338 4.340 0.000 0.000 0.236 233 L C 1.913 178.851 176.870 0.115 0.000 1.169 233 L CA 0.642 55.534 54.840 0.086 0.000 0.851 233 L CB -0.447 41.655 42.059 0.072 0.000 0.968 233 L HN 0.283 nan 8.230 nan 0.000 0.453 234 I N -2.297 118.363 120.570 0.150 0.000 4.033 234 I HA 0.077 4.247 4.170 0.000 0.000 0.296 234 I C 0.342 176.658 176.117 0.332 0.000 1.210 234 I CA -0.065 61.368 61.300 0.221 0.000 1.341 234 I CB 0.438 38.578 38.000 0.235 0.000 1.369 234 I HN 0.047 nan 8.210 nan 0.000 0.453 235 D N 2.864 123.420 120.400 0.261 0.000 2.425 235 D HA 0.015 4.655 4.640 0.000 0.000 0.247 235 D C 1.001 177.482 176.300 0.302 0.000 1.147 235 D CA 0.082 54.247 54.000 0.276 0.000 0.879 235 D CB 2.412 43.296 40.800 0.139 0.000 1.179 235 D HN -0.010 nan 8.370 nan 0.000 0.456 236 L N 3.545 125.025 121.223 0.427 0.000 1.971 236 L HA -0.044 4.296 4.340 0.000 0.000 0.215 236 L C 0.948 177.963 176.870 0.241 0.000 1.072 236 L CA 2.173 57.253 54.840 0.399 0.000 0.758 236 L CB -0.523 41.871 42.059 0.560 0.000 0.889 236 L HN 0.544 nan 8.230 nan 0.000 0.433 237 G N -2.200 106.655 108.800 0.092 0.000 2.782 237 G HA2 0.437 4.397 3.960 0.000 0.000 0.304 237 G HA3 0.437 4.397 3.960 0.000 0.000 0.304 237 G C -1.763 172.952 174.900 -0.309 0.000 1.315 237 G CA -0.360 44.573 45.100 -0.279 0.000 0.791 237 G HN 0.281 nan 8.290 nan 0.000 0.519 238 Q N -0.893 118.591 119.800 -0.526 0.000 2.301 238 Q HA 0.737 5.077 4.340 0.000 0.000 0.267 238 Q C -1.461 174.255 176.000 -0.474 0.000 1.035 238 Q CA -0.705 54.895 55.803 -0.338 0.000 0.856 238 Q CB 2.065 30.681 28.738 -0.203 0.000 1.337 238 Q HN 0.393 nan 8.270 nan 0.000 0.450 239 L N 1.808 122.790 121.223 -0.402 0.000 2.349 239 L HA 0.648 4.988 4.340 0.000 0.000 0.278 239 L C -0.063 176.379 176.870 -0.714 0.000 0.996 239 L CA -0.699 53.842 54.840 -0.499 0.000 0.825 239 L CB 2.044 43.901 42.059 -0.337 0.000 1.243 239 L HN 0.748 nan 8.230 nan 0.000 0.412 240 G N 3.943 111.911 108.800 -1.387 0.000 2.417 240 G HA2 0.823 4.783 3.960 0.000 0.000 0.334 240 G HA3 0.823 4.783 3.960 0.000 0.000 0.334 240 G C -0.917 173.612 174.900 -0.619 0.000 1.150 240 G CA -0.416 43.823 45.100 -1.435 0.000 0.923 240 G HN 0.445 nan 8.290 nan 0.000 0.485 241 I N 0.523 120.949 120.570 -0.239 0.000 2.571 241 I HA 0.586 4.756 4.170 0.000 0.000 0.289 241 I C -0.279 175.797 176.117 -0.068 0.000 1.115 241 I CA -0.844 60.365 61.300 -0.151 0.000 1.045 241 I CB 2.328 40.226 38.000 -0.171 0.000 1.238 241 I HN 0.661 nan 8.210 nan 0.000 0.424 242 A N 3.389 126.153 122.820 -0.093 0.000 2.455 242 A HA 0.879 5.199 4.320 0.000 0.000 0.300 242 A C -0.575 176.829 177.584 -0.300 0.000 1.040 242 A CA -0.598 51.335 52.037 -0.172 0.000 0.697 242 A CB 1.922 20.893 19.000 -0.048 0.000 1.265 242 A HN 0.676 nan 8.150 nan 0.000 0.407 243 T N 0.006 114.330 114.554 -0.384 0.000 2.879 243 T HA 0.740 5.090 4.350 0.000 0.000 0.290 243 T C -0.647 173.835 174.700 -0.363 0.000 0.993 243 T CA -0.439 61.437 62.100 -0.373 0.000 0.975 243 T CB 0.521 69.249 68.868 -0.233 0.000 0.981 243 T HN 1.285 nan 8.240 nan 0.000 0.439 244 Y N 0.231 120.384 120.300 -0.245 0.000 2.662 244 Y HA 0.774 5.324 4.550 0.000 0.000 0.335 244 Y C 1.117 177.002 175.900 -0.025 0.000 1.066 244 Y CA -0.870 57.161 58.100 -0.116 0.000 1.116 244 Y CB 0.652 39.109 38.460 -0.006 0.000 1.308 244 Y HN 1.068 nan 8.280 nan 0.000 0.502 245 G N -0.275 108.702 108.800 0.295 0.000 2.168 245 G HA2 -0.159 3.801 3.960 0.000 0.000 0.257 245 G HA3 -0.159 3.801 3.960 0.000 0.000 0.257 245 G C 0.503 175.460 174.900 0.094 0.000 0.997 245 G CA 0.310 45.538 45.100 0.212 0.000 0.708 245 G HN 1.366 nan 8.290 nan 0.000 0.520 246 G N -0.928 107.906 108.800 0.057 0.000 2.393 246 G HA2 0.556 4.516 3.960 0.000 0.000 0.268 246 G HA3 0.556 4.516 3.960 0.000 0.000 0.268 246 G C 1.122 176.048 174.900 0.043 0.000 1.472 246 G CA 1.626 46.747 45.100 0.035 0.000 1.059 246 G HN 1.538 nan 8.290 nan 0.000 0.555 247 A N -2.542 120.298 122.820 0.034 0.000 2.664 247 A HA 0.663 4.983 4.320 0.000 0.000 0.222 247 A C 0.657 178.257 177.584 0.026 0.000 1.320 247 A CA 1.061 53.117 52.037 0.031 0.000 1.029 247 A CB 0.440 19.456 19.000 0.026 0.000 1.318 247 A HN 1.876 nan 8.150 nan 0.000 0.589 248 G N -1.447 107.367 108.800 0.024 0.000 2.703 248 G HA2 0.567 4.527 3.960 0.000 0.000 0.294 248 G HA3 0.567 4.527 3.960 0.000 0.000 0.294 248 G C -0.396 174.515 174.900 0.019 0.000 1.451 248 G CA 0.228 45.341 45.100 0.021 0.000 0.869 248 G HN 0.985 nan 8.290 nan 0.000 0.516 249 A N 0.734 123.564 122.820 0.017 0.000 3.197 249 A HA 0.536 4.856 4.320 0.000 0.000 0.263 249 A C 0.525 178.118 177.584 0.014 0.000 1.524 249 A CA 0.240 52.286 52.037 0.014 0.000 1.176 249 A CB -1.029 17.981 19.000 0.016 0.000 1.096 249 A HN 0.806 nan 8.150 nan 0.000 0.655 250 D N 0.076 120.485 120.400 0.016 0.000 2.529 250 D HA 0.621 5.261 4.640 0.000 0.000 0.273 250 D C 0.199 176.512 176.300 0.022 0.000 1.197 250 D CA -0.191 53.820 54.000 0.018 0.000 1.070 250 D CB 0.908 41.719 40.800 0.019 0.000 1.134 250 D HN 0.196 nan 8.370 nan 0.000 0.590 251 A N -0.690 122.146 122.820 0.026 0.000 2.301 251 A HA 0.558 4.878 4.320 0.000 0.000 0.312 251 A C 0.218 177.829 177.584 0.046 0.000 1.182 251 A CA -0.677 51.379 52.037 0.033 0.000 0.826 251 A CB 1.114 20.132 19.000 0.029 0.000 1.134 251 A HN 0.507 nan 8.150 nan 0.000 0.501 252 V N 1.412 121.364 119.914 0.064 0.000 3.294 252 V HA 0.361 4.481 4.120 0.000 0.000 0.255 252 V C 0.937 177.089 176.094 0.095 0.000 1.528 252 V CA 0.560 62.916 62.300 0.094 0.000 1.086 252 V CB 0.154 32.050 31.823 0.122 0.000 0.906 252 V HN 1.107 nan 8.190 nan 0.000 0.433 253 G N 1.066 109.926 108.800 0.099 0.000 2.620 253 G HA2 0.719 4.679 3.960 0.000 0.000 0.301 253 G HA3 0.719 4.679 3.960 0.000 0.000 0.301 253 G C -1.464 173.407 174.900 -0.049 0.000 1.347 253 G CA -0.370 44.747 45.100 0.029 0.000 0.971 253 G HN 0.332 nan 8.290 nan 0.000 0.488 254 E N 0.800 120.865 120.200 -0.225 0.000 2.278 254 E HA 0.595 4.945 4.350 0.000 0.000 0.272 254 E C -1.696 174.646 176.600 -0.429 0.000 0.890 254 E CA -0.916 55.319 56.400 -0.276 0.000 0.770 254 E CB 2.208 31.857 29.700 -0.084 0.000 1.212 254 E HN 0.193 nan 8.360 nan 0.000 0.415 255 L N 2.990 123.849 121.223 -0.607 0.000 2.334 255 L HA 0.585 4.925 4.340 0.000 0.000 0.273 255 L C -0.837 175.530 176.870 -0.837 0.000 1.013 255 L CA -0.473 54.130 54.840 -0.394 0.000 0.816 255 L CB 0.881 42.830 42.059 -0.184 0.000 1.278 255 L HN 0.647 nan 8.230 nan 0.000 0.431 256 F N 1.841 121.654 119.950 -0.229 0.000 2.613 256 F HA 0.600 5.127 4.527 0.000 0.000 0.342 256 F C -0.335 175.389 175.800 -0.126 0.000 1.066 256 F CA -0.928 56.963 58.000 -0.183 0.000 1.002 256 F CB 1.312 40.251 39.000 -0.103 0.000 1.319 256 F HN 0.062 nan 8.300 nan 0.000 0.495 257 L N 2.104 123.417 121.223 0.150 0.000 2.401 257 L HA 0.545 4.885 4.340 0.000 0.000 0.263 257 L C -0.715 176.206 176.870 0.084 0.000 1.004 257 L CA -0.615 54.274 54.840 0.081 0.000 0.881 257 L CB 0.422 42.526 42.059 0.074 0.000 1.219 257 L HN 0.717 nan 8.230 nan 0.000 0.441 258 A N 6.158 129.006 122.820 0.046 0.000 2.475 258 A HA 0.333 4.654 4.320 0.000 0.000 0.293 258 A C 0.355 177.968 177.584 0.047 0.000 1.252 258 A CA -0.106 51.942 52.037 0.019 0.000 0.920 258 A CB -0.092 18.907 19.000 -0.002 0.000 1.125 258 A HN 0.775 nan 8.150 nan 0.000 0.528 259 R N 1.853 122.384 120.500 0.051 0.000 2.474 259 R HA 0.578 4.918 4.340 0.000 0.000 0.295 259 R C -0.698 175.667 176.300 0.109 0.000 0.980 259 R CA 0.009 56.176 56.100 0.112 0.000 0.934 259 R CB 1.248 31.614 30.300 0.110 0.000 1.101 259 R HN 0.726 nan 8.270 nan 0.000 0.469 260 S N 3.085 118.902 115.700 0.195 0.000 2.446 260 S HA 0.311 4.781 4.470 0.000 0.000 0.230 260 S C -1.595 173.138 174.600 0.221 0.000 1.051 260 S CA -0.679 57.619 58.200 0.163 0.000 1.113 260 S CB 0.848 64.120 63.200 0.120 0.000 1.184 260 S HN 0.247 nan 8.310 nan 0.000 0.435 261 V N 3.394 123.367 119.914 0.100 0.000 2.769 261 V HA 0.659 4.779 4.120 0.000 0.000 0.312 261 V C 0.042 176.089 176.094 -0.078 0.000 1.061 261 V CA -0.699 61.583 62.300 -0.029 0.000 0.931 261 V CB 2.280 33.990 31.823 -0.187 0.000 1.010 261 V HN 0.814 nan 8.190 nan 0.000 0.433 262 T N 5.421 119.930 114.554 -0.075 0.000 2.770 262 T HA 0.613 4.963 4.350 0.000 0.000 0.297 262 T C -0.307 174.206 174.700 -0.312 0.000 0.997 262 T CA -0.188 61.802 62.100 -0.183 0.000 0.949 262 T CB 0.463 69.342 68.868 0.018 0.000 0.941 262 T HN 0.334 nan 8.240 nan 0.000 0.457 263 L N 3.626 124.504 121.223 -0.575 0.000 2.379 263 L HA 0.643 4.983 4.340 0.000 0.000 0.269 263 L C -0.684 175.782 176.870 -0.674 0.000 1.084 263 L CA -0.744 53.685 54.840 -0.686 0.000 0.802 263 L CB 0.831 42.066 42.059 -1.372 0.000 1.175 263 L HN 0.631 nan 8.230 nan 0.000 0.448 264 Y N -0.656 119.695 120.300 0.085 0.000 2.889 264 Y HA 0.354 4.904 4.550 0.000 0.000 0.317 264 Y C -0.300 175.940 175.900 0.566 0.000 1.414 264 Y CA -0.993 57.242 58.100 0.225 0.000 1.091 264 Y CB 0.534 39.103 38.460 0.182 0.000 1.358 264 Y HN 0.235 nan 8.280 nan 0.000 0.487 265 F N 2.568 122.757 119.950 0.398 0.000 2.080 265 F HA -0.140 4.387 4.527 0.000 0.000 0.129 265 F C -2.153 173.702 175.800 0.091 0.000 1.093 265 F CA -1.116 57.013 58.000 0.215 0.000 0.668 265 F CB -1.869 37.226 39.000 0.159 0.000 0.540 265 F HN -0.057 nan 8.300 nan 0.000 0.736 266 P HA -0.016 nan 4.420 nan 0.000 0.262 266 P C -0.351 176.741 177.300 -0.347 0.000 1.199 266 P CA 0.065 62.726 63.100 -0.732 0.000 0.763 266 P CB 0.741 32.047 31.700 -0.656 0.000 0.790 267 Q N 4.583 124.222 119.800 -0.269 0.000 2.306 267 Q HA 0.687 5.027 4.340 0.000 0.000 0.269 267 Q C -2.597 173.335 176.000 -0.114 0.000 1.053 267 Q CA -2.877 52.857 55.803 -0.116 0.000 0.879 267 Q CB 0.141 28.863 28.738 -0.026 0.000 1.344 267 Q HN 0.213 nan 8.270 nan 0.000 0.464 268 P HA -0.101 nan 4.420 nan 0.000 0.263 268 P C -0.677 176.597 177.300 -0.043 0.000 1.162 268 P CA 0.463 63.533 63.100 -0.050 0.000 0.758 268 P CB 0.066 31.747 31.700 -0.031 0.000 0.773 269 T N 3.719 118.249 114.554 -0.039 0.000 2.738 269 T HA 0.056 4.406 4.350 0.000 0.000 0.293 269 T C 0.655 175.356 174.700 0.002 0.000 0.913 269 T CA -0.227 61.861 62.100 -0.021 0.000 1.103 269 T CB -0.478 68.375 68.868 -0.025 0.000 0.880 269 T HN 0.379 nan 8.240 nan 0.000 0.526 270 N N 2.870 121.581 118.700 0.018 0.000 2.441 270 N HA 0.004 4.745 4.740 0.000 0.000 0.251 270 N C 0.031 175.563 175.510 0.037 0.000 1.242 270 N CA 0.396 53.464 53.050 0.030 0.000 0.898 270 N CB 0.695 39.209 38.487 0.045 0.000 1.100 270 N HN 0.436 nan 8.380 nan 0.000 0.443 271 T N 3.078 117.656 114.554 0.039 0.000 2.904 271 T HA 0.247 4.597 4.350 0.000 0.000 0.290 271 T C 1.059 175.803 174.700 0.072 0.000 1.018 271 T CA -0.321 61.807 62.100 0.047 0.000 1.075 271 T CB 0.844 69.737 68.868 0.041 0.000 0.986 271 T HN 0.325 nan 8.240 nan 0.000 0.523 272 L N 1.930 123.206 121.223 0.089 0.000 2.910 272 L HA 0.411 4.751 4.340 0.000 0.000 0.252 272 L C 0.288 177.272 176.870 0.191 0.000 1.195 272 L CA 0.274 55.199 54.840 0.141 0.000 1.003 272 L CB -0.308 41.836 42.059 0.141 0.000 1.328 272 L HN 0.484 nan 8.230 nan 0.000 0.540 273 L N -0.154 121.155 121.223 0.143 0.000 2.426 273 L HA 0.230 4.570 4.340 0.000 0.000 0.271 273 L C 0.125 177.107 176.870 0.187 0.000 1.169 273 L CA 0.154 55.088 54.840 0.157 0.000 0.836 273 L CB 0.837 42.960 42.059 0.106 0.000 1.112 273 L HN 0.129 nan 8.230 nan 0.000 0.465 274 S N 2.691 118.528 115.700 0.228 0.000 2.442 274 S HA 0.241 4.711 4.470 0.000 0.000 0.297 274 S C -0.330 174.355 174.600 0.141 0.000 1.131 274 S CA -0.459 57.868 58.200 0.211 0.000 1.092 274 S CB 1.472 64.860 63.200 0.313 0.000 0.998 274 S HN 0.636 nan 8.310 nan 0.000 0.478 275 S N 3.527 119.285 115.700 0.096 0.000 2.422 275 S HA 0.462 4.932 4.470 0.000 0.000 0.308 275 S C -0.944 173.681 174.600 0.042 0.000 1.097 275 S CA -0.684 57.553 58.200 0.062 0.000 1.099 275 S CB -0.135 63.092 63.200 0.046 0.000 0.976 275 S HN 0.498 nan 8.310 nan 0.000 0.471 276 K N 4.695 125.113 120.400 0.030 0.000 2.740 276 K HA 0.246 4.566 4.320 0.000 0.000 0.246 276 K C -0.912 175.683 176.600 -0.008 0.000 1.021 276 K CA -0.301 55.989 56.287 0.005 0.000 1.021 276 K CB 1.379 33.873 32.500 -0.010 0.000 1.233 276 K HN 0.622 nan 8.250 nan 0.000 0.497 277 R N 2.330 122.824 120.500 -0.009 0.000 2.254 277 R HA 0.410 4.750 4.340 0.000 0.000 0.318 277 R C -0.045 176.245 176.300 -0.015 0.000 1.031 277 R CA -0.593 55.500 56.100 -0.012 0.000 0.905 277 R CB 0.910 31.205 30.300 -0.009 0.000 1.050 277 R HN 0.337 nan 8.270 nan 0.000 0.456 278 L N 2.936 124.151 121.223 -0.013 0.000 2.275 278 L HA 0.148 4.488 4.340 0.000 0.000 0.288 278 L C 0.331 177.197 176.870 -0.007 0.000 1.046 278 L CA -0.680 54.153 54.840 -0.012 0.000 0.805 278 L CB 1.192 43.246 42.059 -0.007 0.000 1.193 278 L HN 0.552 nan 8.230 nan 0.000 0.426 279 D N 1.755 122.150 120.400 -0.008 0.000 2.505 279 D HA -0.115 4.525 4.640 0.000 0.000 0.229 279 D C 1.138 177.436 176.300 -0.004 0.000 1.215 279 D CA 0.344 54.340 54.000 -0.006 0.000 0.880 279 D CB 0.823 41.620 40.800 -0.006 0.000 1.228 279 D HN 0.311 nan 8.370 nan 0.000 0.497 280 L N 1.372 122.592 121.223 -0.004 0.000 1.971 280 L HA -0.199 4.141 4.340 0.000 0.000 0.215 280 L C 2.222 179.092 176.870 0.000 0.000 1.072 280 L CA 1.631 56.470 54.840 -0.003 0.000 0.758 280 L CB -0.881 41.176 42.059 -0.004 0.000 0.889 280 L HN 0.441 nan 8.230 nan 0.000 0.433 281 T N -0.737 113.816 114.554 -0.000 0.000 3.037 281 T HA 0.177 4.527 4.350 0.000 0.000 0.251 281 T C 1.004 175.704 174.700 0.000 0.000 1.079 281 T CA 0.432 62.533 62.100 0.001 0.000 1.067 281 T CB 0.060 68.928 68.868 0.000 0.000 0.948 281 T HN 0.462 nan 8.240 nan 0.000 0.496 282 G N 1.361 110.160 108.800 -0.001 0.000 2.516 282 G HA2 0.311 4.271 3.960 0.000 0.000 0.276 282 G HA3 0.311 4.271 3.960 0.000 0.000 0.276 282 G C 1.207 176.105 174.900 -0.004 0.000 1.390 282 G CA 0.175 45.273 45.100 -0.003 0.000 1.050 282 G HN 0.313 nan 8.290 nan 0.000 0.519 283 S N -1.444 114.253 115.700 -0.006 0.000 2.371 283 S HA 0.283 4.753 4.470 0.000 0.000 0.221 283 S C 0.535 175.127 174.600 -0.013 0.000 1.036 283 S CA 0.328 58.522 58.200 -0.009 0.000 0.965 283 S CB -0.071 63.124 63.200 -0.009 0.000 0.845 283 S HN 0.358 nan 8.310 nan 0.000 0.475 284 L N -0.060 121.156 121.223 -0.012 0.000 2.982 284 L HA 0.466 4.806 4.340 0.000 0.000 0.262 284 L C 0.187 177.051 176.870 -0.011 0.000 0.932 284 L CA -0.135 54.697 54.840 -0.014 0.000 1.058 284 L CB 1.574 43.624 42.059 -0.015 0.000 1.665 284 L HN 0.192 nan 8.230 nan 0.000 0.499 285 A N 2.023 124.836 122.820 -0.011 0.000 1.909 285 A HA 0.384 4.704 4.320 0.000 0.000 0.210 285 A C 0.323 177.903 177.584 -0.007 0.000 1.273 285 A CA 0.809 52.840 52.037 -0.009 0.000 0.654 285 A CB 0.265 19.260 19.000 -0.009 0.000 0.945 285 A HN 0.674 nan 8.150 nan 0.000 0.471 286 D N -2.703 117.693 120.400 -0.006 0.000 2.610 286 D HA 0.622 5.262 4.640 0.000 0.000 0.271 286 D C -0.836 175.463 176.300 -0.003 0.000 1.174 286 D CA 0.105 54.103 54.000 -0.004 0.000 0.949 286 D CB 2.043 42.842 40.800 -0.002 0.000 1.430 286 D HN 0.416 nan 8.370 nan 0.000 0.467 287 A N -0.663 122.157 122.820 -0.000 0.000 2.593 287 A HA 0.720 5.040 4.320 0.000 0.000 0.290 287 A C -0.385 177.205 177.584 0.009 0.000 1.126 287 A CA -0.307 51.732 52.037 0.003 0.000 0.695 287 A CB 2.073 21.071 19.000 -0.003 0.000 1.290 287 A HN 0.471 nan 8.150 nan 0.000 0.414 288 T N -0.703 113.861 114.554 0.017 0.000 3.507 288 T HA 0.515 4.865 4.350 0.000 0.000 0.280 288 T C 1.062 175.777 174.700 0.026 0.000 0.976 288 T CA 1.129 63.244 62.100 0.024 0.000 1.096 288 T CB -0.463 68.426 68.868 0.036 0.000 1.168 288 T HN 2.602 nan 8.240 nan 0.000 0.463 289 G N 2.937 111.757 108.800 0.034 0.000 2.801 289 G HA2 -0.112 3.848 3.960 0.000 0.000 0.244 289 G HA3 -0.112 3.848 3.960 0.000 0.000 0.244 289 G C -2.563 172.353 174.900 0.027 0.000 1.385 289 G CA -0.574 44.529 45.100 0.006 0.000 0.894 289 G HN 0.456 nan 8.290 nan 0.000 0.562 290 P HA 0.241 nan 4.420 nan 0.000 0.278 290 P C 0.609 177.770 177.300 -0.232 0.000 1.369 290 P CA 1.061 64.057 63.100 -0.173 0.000 0.994 290 P CB -0.008 31.427 31.700 -0.442 0.000 0.984 291 G N -1.386 107.208 108.800 -0.343 0.000 2.938 291 G HA2 0.417 4.377 3.960 0.000 0.000 0.308 291 G HA3 0.417 4.377 3.960 0.000 0.000 0.308 291 G C -0.388 174.344 174.900 -0.279 0.000 1.422 291 G CA -0.218 44.734 45.100 -0.247 0.000 1.071 291 G HN 0.374 nan 8.290 nan 0.000 0.530 292 Y N 1.946 122.309 120.300 0.105 0.000 2.448 292 Y HA 0.342 4.892 4.550 0.000 0.000 0.289 292 Y C 1.133 177.017 175.900 -0.027 0.000 1.114 292 Y CA 0.060 58.224 58.100 0.107 0.000 1.235 292 Y CB 0.325 38.938 38.460 0.255 0.000 1.045 292 Y HN 0.233 nan 8.280 nan 0.000 0.554 293 L N 0.317 121.582 121.223 0.070 0.000 2.362 293 L HA 0.592 4.932 4.340 0.000 0.000 0.271 293 L C -1.078 175.723 176.870 -0.116 0.000 1.002 293 L CA -1.126 53.647 54.840 -0.111 0.000 0.818 293 L CB 2.500 44.443 42.059 -0.195 0.000 1.298 293 L HN -0.300 nan 8.230 nan 0.000 0.420 294 V N 3.757 123.579 119.914 -0.154 0.000 2.581 294 V HA 0.480 4.601 4.120 0.000 0.000 0.303 294 V C -0.322 175.636 176.094 -0.227 0.000 1.041 294 V CA -0.674 61.540 62.300 -0.144 0.000 0.907 294 V CB 1.826 33.597 31.823 -0.088 0.000 0.994 294 V HN 0.564 nan 8.190 nan 0.000 0.442 295 L N 2.067 123.156 121.223 -0.223 0.000 2.442 295 L HA 0.743 5.083 4.340 0.000 0.000 0.261 295 L C -0.021 176.763 176.870 -0.143 0.000 1.000 295 L CA -0.385 54.269 54.840 -0.310 0.000 0.882 295 L CB 1.491 43.291 42.059 -0.431 0.000 1.207 295 L HN 0.678 nan 8.230 nan 0.000 0.443 296 T N -0.035 114.447 114.554 -0.121 0.000 2.922 296 T HA 0.483 4.833 4.350 0.000 0.000 0.285 296 T C -0.024 174.663 174.700 -0.021 0.000 1.005 296 T CA -0.692 61.374 62.100 -0.057 0.000 1.061 296 T CB 2.172 71.016 68.868 -0.040 0.000 1.007 296 T HN 0.846 nan 8.240 nan 0.000 0.502 297 R N 0.737 121.236 120.500 -0.002 0.000 2.643 297 R HA 0.584 4.924 4.340 0.000 0.000 0.272 297 R C -0.583 175.725 176.300 0.014 0.000 0.995 297 R CA -0.565 55.546 56.100 0.019 0.000 1.032 297 R CB 1.563 31.877 30.300 0.023 0.000 1.126 297 R HN 0.791 nan 8.270 nan 0.000 0.505 298 T N 1.037 115.603 114.554 0.021 0.000 2.924 298 T HA 0.384 4.734 4.350 0.000 0.000 0.291 298 T C -1.879 172.832 174.700 0.019 0.000 1.045 298 T CA -2.393 59.716 62.100 0.015 0.000 1.015 298 T CB 1.542 70.419 68.868 0.014 0.000 1.103 298 T HN 0.542 nan 8.240 nan 0.000 0.496 299 P HA -0.164 nan 4.420 nan 0.000 0.220 299 P C 1.046 178.358 177.300 0.019 0.000 1.144 299 P CA 1.866 64.975 63.100 0.014 0.000 0.808 299 P CB -0.184 31.523 31.700 0.011 0.000 0.763 300 T N -5.202 109.366 114.554 0.024 0.000 2.978 300 T HA 0.286 4.636 4.350 0.000 0.000 0.248 300 T C 0.533 175.258 174.700 0.041 0.000 1.018 300 T CA -0.080 62.037 62.100 0.028 0.000 1.026 300 T CB 0.068 68.950 68.868 0.023 0.000 1.032 300 T HN -0.106 nan 8.240 nan 0.000 0.485 301 V N 1.699 121.640 119.914 0.045 0.000 2.891 301 V HA 0.560 4.680 4.120 0.000 0.000 0.304 301 V C -0.989 175.146 176.094 0.068 0.000 1.171 301 V CA -1.243 61.093 62.300 0.060 0.000 0.943 301 V CB 2.243 34.092 31.823 0.044 0.000 1.037 301 V HN 0.358 nan 8.190 nan 0.000 0.427 302 L N 2.889 124.175 121.223 0.105 0.000 2.479 302 L HA 0.848 5.188 4.340 0.000 0.000 0.249 302 L C 0.258 177.191 176.870 0.104 0.000 1.178 302 L CA 0.851 55.770 54.840 0.132 0.000 0.811 302 L CB 1.757 43.957 42.059 0.235 0.000 1.187 302 L HN 0.862 nan 8.230 nan 0.000 0.480 303 T N 1.304 115.920 114.554 0.103 0.000 2.971 303 T HA 0.424 4.774 4.350 0.000 0.000 0.304 303 T C -1.197 173.516 174.700 0.022 0.000 1.038 303 T CA -0.363 61.765 62.100 0.046 0.000 1.007 303 T CB 0.668 69.534 68.868 -0.004 0.000 1.055 303 T HN 0.468 nan 8.240 nan 0.000 0.451 304 H N 2.037 121.032 119.070 -0.125 0.000 2.970 304 H HA 0.368 4.924 4.556 0.000 0.000 0.315 304 H C -0.730 174.415 175.328 -0.304 0.000 0.992 304 H CA -0.499 55.412 56.048 -0.229 0.000 1.363 304 H CB 1.399 31.000 29.762 -0.268 0.000 1.532 304 H HN 0.462 nan 8.280 nan 0.000 0.514 305 T N 4.916 119.335 114.554 -0.225 0.000 2.809 305 T HA 0.251 4.601 4.350 0.000 0.000 0.296 305 T C 0.015 174.625 174.700 -0.150 0.000 1.015 305 T CA -0.536 61.499 62.100 -0.109 0.000 0.954 305 T CB 0.276 69.111 68.868 -0.055 0.000 0.950 305 T HN 0.195 nan 8.240 nan 0.000 0.450 306 F N 1.872 121.800 119.950 -0.035 0.000 2.389 306 F HA 0.474 5.001 4.527 0.000 0.000 0.337 306 F C 1.648 177.438 175.800 -0.017 0.000 1.112 306 F CA -0.580 57.385 58.000 -0.058 0.000 1.192 306 F CB 1.082 40.020 39.000 -0.104 0.000 1.185 306 F HN 0.423 nan 8.300 nan 0.000 0.552 307 R N 0.763 121.401 120.500 0.229 0.000 2.556 307 R HA 0.513 4.853 4.340 0.000 0.000 0.276 307 R C -0.626 175.799 176.300 0.209 0.000 0.931 307 R CA 0.045 56.240 56.100 0.159 0.000 1.061 307 R CB 0.718 31.079 30.300 0.101 0.000 1.432 307 R HN 0.690 nan 8.270 nan 0.000 0.547 308 A N -0.175 122.824 122.820 0.298 0.000 2.384 308 A HA 0.735 5.055 4.320 0.000 0.000 0.312 308 A C -0.885 176.872 177.584 0.289 0.000 1.113 308 A CA -0.486 51.806 52.037 0.425 0.000 0.779 308 A CB 1.840 21.297 19.000 0.762 0.000 1.307 308 A HN 0.067 nan 8.150 nan 0.000 0.436 309 T N -0.061 114.691 114.554 0.331 0.000 2.876 309 T HA 0.814 5.164 4.350 0.000 0.000 0.289 309 T C 0.341 175.244 174.700 0.338 0.000 1.014 309 T CA 0.318 62.561 62.100 0.238 0.000 0.986 309 T CB 1.687 70.624 68.868 0.115 0.000 1.021 309 T HN 2.124 nan 8.240 nan 0.000 0.458 310 G N 1.576 110.550 108.800 0.289 0.000 2.366 310 G HA2 0.258 4.218 3.960 0.000 0.000 0.190 310 G HA3 0.258 4.218 3.960 0.000 0.000 0.190 310 G C -1.141 173.842 174.900 0.139 0.000 1.299 310 G CA -0.698 44.476 45.100 0.124 0.000 1.056 310 G HN 0.760 nan 8.290 nan 0.000 0.468 311 T N 1.214 115.766 114.554 -0.004 0.000 2.794 311 T HA 0.721 5.072 4.350 0.000 0.000 0.280 311 T C -0.982 173.697 174.700 -0.035 0.000 0.987 311 T CA 0.068 62.196 62.100 0.048 0.000 0.993 311 T CB 1.074 69.936 68.868 -0.011 0.000 0.939 311 T HN 0.370 nan 8.240 nan 0.000 0.449 312 F N 1.650 121.610 119.950 0.017 0.000 2.631 312 F HA 0.580 5.107 4.527 0.000 0.000 0.350 312 F C 0.697 176.536 175.800 0.065 0.000 1.080 312 F CA -1.200 56.826 58.000 0.043 0.000 1.026 312 F CB 1.426 40.498 39.000 0.121 0.000 1.347 312 F HN 0.352 nan 8.300 nan 0.000 0.501 313 N N 1.115 119.979 118.700 0.275 0.000 2.310 313 N HA 0.471 5.211 4.740 0.000 0.000 0.292 313 N C -1.927 173.740 175.510 0.263 0.000 1.049 313 N CA -0.400 52.791 53.050 0.235 0.000 0.849 313 N CB 2.573 41.149 38.487 0.149 0.000 1.532 313 N HN 0.264 nan 8.380 nan 0.000 0.479 314 L N 1.300 122.696 121.223 0.288 0.000 2.322 314 L HA 0.553 4.893 4.340 0.000 0.000 0.281 314 L C -0.157 176.905 176.870 0.320 0.000 1.014 314 L CA -0.050 54.980 54.840 0.316 0.000 0.815 314 L CB 1.633 43.895 42.059 0.339 0.000 1.247 314 L HN 0.458 nan 8.230 nan 0.000 0.421 315 S N 1.192 117.043 115.700 0.251 0.000 2.546 315 S HA 0.950 5.420 4.470 0.000 0.000 0.272 315 S C -0.354 174.148 174.600 -0.163 0.000 1.140 315 S CA -0.366 57.924 58.200 0.150 0.000 0.920 315 S CB 2.042 65.438 63.200 0.328 0.000 1.083 315 S HN 1.033 nan 8.310 nan 0.000 0.476 316 G N 0.331 108.760 108.800 -0.619 0.000 2.359 316 G HA2 0.570 4.530 3.960 0.000 0.000 0.293 316 G HA3 0.570 4.530 3.960 0.000 0.000 0.293 316 G C -0.587 173.529 174.900 -1.306 0.000 1.300 316 G CA 0.125 44.715 45.100 -0.850 0.000 0.888 316 G HN 1.261 nan 8.290 nan 0.000 0.541 317 G N -1.491 106.687 108.800 -1.037 0.000 2.578 317 G HA2 0.975 4.935 3.960 0.000 0.000 0.302 317 G HA3 0.975 4.935 3.960 0.000 0.000 0.302 317 G C -0.928 173.742 174.900 -0.383 0.000 1.243 317 G CA 0.585 45.219 45.100 -0.777 0.000 0.843 317 G HN 2.156 nan 8.290 nan 0.000 0.486 318 L N -3.571 117.540 121.223 -0.187 0.000 3.041 318 L HA 0.795 5.135 4.340 0.000 0.000 0.278 318 L C -1.490 175.351 176.870 -0.048 0.000 1.051 318 L CA -1.422 53.377 54.840 -0.067 0.000 0.957 318 L CB 1.510 43.589 42.059 0.033 0.000 1.538 318 L HN 0.546 nan 8.230 nan 0.000 0.393 319 R N 0.655 121.143 120.500 -0.020 0.000 2.229 319 R HA 0.736 5.076 4.340 0.000 0.000 0.328 319 R C -0.607 175.693 176.300 -0.000 0.000 1.009 319 R CA -0.165 55.926 56.100 -0.014 0.000 0.864 319 R CB 1.192 31.485 30.300 -0.011 0.000 1.085 319 R HN 0.903 nan 8.270 nan 0.000 0.453 320 C N 0.877 120.174 119.300 -0.004 0.000 3.276 320 C HA 0.790 5.250 4.460 0.000 0.000 0.370 320 C C -1.390 173.599 174.990 -0.000 0.000 1.624 320 C CA -1.331 57.689 59.018 0.004 0.000 1.179 320 C CB 0.933 28.678 27.740 0.010 0.000 1.909 320 C HN 0.917 nan 8.230 nan 0.000 0.434 321 L N -1.443 119.782 121.223 0.004 0.000 2.752 321 L HA 0.755 5.095 4.340 0.000 0.000 0.257 321 L C -1.008 175.866 176.870 0.006 0.000 0.968 321 L CA -0.159 54.682 54.840 0.002 0.000 0.953 321 L CB 1.041 43.101 42.059 0.001 0.000 1.286 321 L HN 1.030 nan 8.230 nan 0.000 0.443 322 T N 0.392 114.950 114.554 0.006 0.000 3.609 322 T HA 0.002 4.352 4.350 0.000 0.000 0.422 322 T C -0.397 174.310 174.700 0.013 0.000 1.055 322 T CA -0.708 61.399 62.100 0.012 0.000 1.036 322 T CB 0.732 69.611 68.868 0.017 0.000 1.350 322 T HN 0.617 nan 8.240 nan 0.000 0.425 323 S N 3.594 119.304 115.700 0.017 0.000 2.515 323 S HA 0.183 4.653 4.470 0.000 0.000 0.285 323 S C 1.168 175.789 174.600 0.035 0.000 1.265 323 S CA -0.612 57.600 58.200 0.020 0.000 1.079 323 S CB -0.109 63.105 63.200 0.023 0.000 0.877 323 S HN 0.539 nan 8.310 nan 0.000 0.493 324 L N 4.440 125.682 121.223 0.032 0.000 2.919 324 L HA -0.080 4.260 4.340 0.000 0.000 0.289 324 L C 0.586 177.552 176.870 0.161 0.000 1.050 324 L CA 0.299 55.194 54.840 0.091 0.000 1.071 324 L CB -1.407 40.648 42.059 -0.007 0.000 1.499 324 L HN 0.548 nan 8.230 nan 0.000 0.443 325 T N 4.611 119.260 114.554 0.158 0.000 2.749 325 T HA 0.408 4.758 4.350 0.000 0.000 0.287 325 T C -0.129 174.621 174.700 0.083 0.000 0.970 325 T CA -0.528 61.637 62.100 0.108 0.000 0.980 325 T CB 1.727 70.628 68.868 0.055 0.000 0.924 325 T HN 0.304 nan 8.240 nan 0.000 0.456 326 L N 3.836 125.072 121.223 0.021 0.000 2.257 326 L HA 0.804 5.144 4.340 0.000 0.000 0.290 326 L C 0.080 176.836 176.870 -0.190 0.000 1.044 326 L CA -0.213 54.510 54.840 -0.195 0.000 0.810 326 L CB 0.173 42.172 42.059 -0.100 0.000 1.193 326 L HN 0.688 nan 8.230 nan 0.000 0.425 327 G N 3.332 111.967 108.800 -0.275 0.000 2.574 327 G HA2 0.929 4.889 3.960 0.000 0.000 0.299 327 G HA3 0.929 4.889 3.960 0.000 0.000 0.299 327 G C -1.679 173.070 174.900 -0.252 0.000 1.298 327 G CA -0.213 44.781 45.100 -0.176 0.000 0.952 327 G HN 1.172 nan 8.290 nan 0.000 0.477 328 A N -0.450 122.281 122.820 -0.149 0.000 2.566 328 A HA 0.871 5.191 4.320 0.000 0.000 0.290 328 A C -0.868 176.686 177.584 -0.051 0.000 1.071 328 A CA -0.209 51.768 52.037 -0.101 0.000 0.658 328 A CB 1.594 20.540 19.000 -0.089 0.000 1.285 328 A HN 1.469 nan 8.150 nan 0.000 0.427 329 T N -0.533 114.008 114.554 -0.021 0.000 2.916 329 T HA 0.715 5.065 4.350 0.000 0.000 0.298 329 T C 0.289 174.990 174.700 0.001 0.000 1.031 329 T CA 1.397 63.491 62.100 -0.010 0.000 0.993 329 T CB 0.807 69.672 68.868 -0.005 0.000 1.045 329 T HN 2.815 nan 8.240 nan 0.000 0.454 330 G N 2.557 111.352 108.800 -0.008 0.000 2.568 330 G HA2 0.276 4.236 3.960 0.000 0.000 0.222 330 G HA3 0.276 4.236 3.960 0.000 0.000 0.222 330 G C 0.193 175.076 174.900 -0.028 0.000 1.321 330 G CA -0.203 44.890 45.100 -0.011 0.000 0.893 330 G HN 1.695 nan 8.290 nan 0.000 0.569 331 A N -0.717 122.081 122.820 -0.036 0.000 2.526 331 A HA 0.548 4.868 4.320 0.000 0.000 0.267 331 A C 0.352 177.884 177.584 -0.088 0.000 1.095 331 A CA 1.205 53.209 52.037 -0.054 0.000 0.775 331 A CB -0.397 18.569 19.000 -0.057 0.000 1.036 331 A HN 2.107 nan 8.150 nan 0.000 0.510 332 V N 3.136 123.006 119.914 -0.074 0.000 2.950 332 V HA 0.293 4.413 4.120 0.000 0.000 0.295 332 V C -0.771 175.287 176.094 -0.060 0.000 1.297 332 V CA -0.627 61.618 62.300 -0.090 0.000 0.962 332 V CB 2.130 33.906 31.823 -0.078 0.000 1.081 332 V HN 0.618 nan 8.190 nan 0.000 0.432 333 V N 5.435 125.315 119.914 -0.058 0.000 2.340 333 V HA 0.470 4.590 4.120 0.000 0.000 0.277 333 V C 0.054 176.137 176.094 -0.018 0.000 1.017 333 V CA -0.280 62.001 62.300 -0.031 0.000 0.820 333 V CB 1.214 33.022 31.823 -0.026 0.000 1.028 333 V HN 0.710 nan 8.190 nan 0.000 0.436 334 I N 3.723 124.286 120.570 -0.012 0.000 2.696 334 I HA 0.252 4.422 4.170 0.000 0.000 0.284 334 I C 0.938 177.067 176.117 0.019 0.000 1.129 334 I CA 0.162 61.464 61.300 0.003 0.000 1.410 334 I CB 0.724 38.721 38.000 -0.005 0.000 1.399 334 I HN 0.595 nan 8.210 nan 0.000 0.579 335 N N 2.485 121.209 118.700 0.040 0.000 2.909 335 N HA 0.062 4.802 4.740 0.000 0.000 0.243 335 N C -0.365 175.178 175.510 0.054 0.000 1.018 335 N CA 0.258 53.335 53.050 0.044 0.000 1.068 335 N CB 0.699 39.218 38.487 0.053 0.000 1.651 335 N HN 0.624 nan 8.380 nan 0.000 0.509 336 D N 0.854 121.300 120.400 0.077 0.000 2.736 336 D HA 0.256 4.896 4.640 0.000 0.000 0.243 336 D C -1.329 175.048 176.300 0.127 0.000 1.304 336 D CA -0.272 53.782 54.000 0.089 0.000 0.934 336 D CB 2.039 42.890 40.800 0.085 0.000 1.382 336 D HN 0.011 nan 8.370 nan 0.000 0.571 337 I N 5.715 126.359 120.570 0.124 0.000 2.339 337 I HA 0.456 4.626 4.170 0.000 0.000 0.290 337 I C -1.513 174.703 176.117 0.165 0.000 0.994 337 I CA -0.606 60.796 61.300 0.170 0.000 1.191 337 I CB 1.140 39.230 38.000 0.150 0.000 1.343 337 I HN 0.374 nan 8.210 nan 0.000 0.458 338 L N 7.859 129.206 121.223 0.206 0.000 2.371 338 L HA 0.912 5.252 4.340 0.000 0.000 0.262 338 L C -1.422 175.557 176.870 0.182 0.000 1.006 338 L CA -0.478 54.474 54.840 0.187 0.000 0.818 338 L CB 2.102 44.286 42.059 0.209 0.000 1.354 338 L HN 0.694 nan 8.230 nan 0.000 0.415 339 A N 5.798 128.691 122.820 0.122 0.000 2.771 339 A HA 0.450 4.770 4.320 0.000 0.000 0.301 339 A C -1.145 176.459 177.584 0.034 0.000 1.194 339 A CA -0.354 51.709 52.037 0.044 0.000 0.837 339 A CB 0.111 19.149 19.000 0.064 0.000 1.438 339 A HN 0.569 nan 8.150 nan 0.000 0.436 340 I N 1.990 122.568 120.570 0.013 0.000 2.440 340 I HA 0.407 4.577 4.170 0.000 0.000 0.294 340 I C -0.272 175.833 176.117 -0.019 0.000 0.995 340 I CA -0.281 61.029 61.300 0.016 0.000 1.306 340 I CB 1.344 39.363 38.000 0.032 0.000 1.407 340 I HN 0.539 nan 8.210 nan 0.000 0.501 341 D N 3.030 123.425 120.400 -0.009 0.000 2.714 341 D HA 0.263 4.903 4.640 0.000 0.000 0.278 341 D C -0.292 176.003 176.300 -0.009 0.000 1.102 341 D CA -0.331 53.658 54.000 -0.018 0.000 1.108 341 D CB 1.736 42.527 40.800 -0.016 0.000 1.444 341 D HN 0.710 nan 8.370 nan 0.000 0.568 342 N N -1.916 116.778 118.700 -0.011 0.000 2.081 342 N HA 0.098 4.838 4.740 0.000 0.000 0.230 342 N C -0.812 174.695 175.510 -0.005 0.000 1.351 342 N CA -0.255 52.791 53.050 -0.007 0.000 0.840 342 N CB 0.496 38.977 38.487 -0.011 0.000 1.189 342 N HN 0.104 nan 8.380 nan 0.000 0.503 343 V N 0.633 120.545 119.914 -0.004 0.000 3.299 343 V HA -0.094 4.026 4.120 0.000 0.000 0.255 343 V C 1.639 177.732 176.094 -0.002 0.000 1.901 343 V CA 1.561 63.860 62.300 -0.002 0.000 1.767 343 V CB -1.076 30.748 31.823 0.002 0.000 0.906 343 V HN 0.940 nan 8.190 nan 0.000 0.402 344 G N 3.295 112.094 108.800 -0.002 0.000 2.561 344 G HA2 -0.156 3.804 3.960 0.000 0.000 0.203 344 G HA3 -0.156 3.804 3.960 0.000 0.000 0.203 344 G C 0.121 175.018 174.900 -0.005 0.000 1.101 344 G CA 0.118 45.217 45.100 -0.002 0.000 0.711 344 G HN 1.100 nan 8.290 nan 0.000 0.511 345 T N 1.873 116.422 114.554 -0.008 0.000 2.945 345 T HA 0.750 5.100 4.350 0.000 0.000 0.286 345 T C 0.868 175.558 174.700 -0.017 0.000 1.025 345 T CA 0.674 62.767 62.100 -0.012 0.000 1.039 345 T CB 1.511 70.371 68.868 -0.013 0.000 1.068 345 T HN 1.862 nan 8.240 nan 0.000 0.497 346 A N 1.789 124.596 122.820 -0.021 0.000 2.738 346 A HA 0.223 4.543 4.320 0.000 0.000 0.276 346 A C 0.711 178.268 177.584 -0.046 0.000 1.795 346 A CA 0.758 52.774 52.037 -0.034 0.000 1.940 346 A CB -0.557 18.418 19.000 -0.042 0.000 1.258 346 A HN 0.912 nan 8.150 nan 0.000 0.567 347 S N -0.722 114.937 115.700 -0.069 0.000 2.752 347 S HA 0.617 5.087 4.470 0.000 0.000 0.284 347 S C -1.853 172.641 174.600 -0.178 0.000 1.189 347 S CA -0.447 57.695 58.200 -0.098 0.000 0.835 347 S CB 1.368 64.517 63.200 -0.085 0.000 1.192 347 S HN 0.789 nan 8.310 nan 0.000 0.506 348 D N 1.056 121.328 120.400 -0.214 0.000 2.575 348 D HA 0.492 5.132 4.640 0.000 0.000 0.236 348 D C -1.543 174.532 176.300 -0.375 0.000 1.075 348 D CA -0.027 53.734 54.000 -0.397 0.000 0.860 348 D CB 1.740 42.331 40.800 -0.348 0.000 1.475 348 D HN 0.609 nan 8.370 nan 0.000 0.474 349 Y N -0.915 119.064 120.300 -0.536 0.000 2.421 349 Y HA 0.660 5.210 4.550 0.000 0.000 0.339 349 Y C -1.634 173.948 175.900 -0.531 0.000 0.996 349 Y CA -1.224 56.587 58.100 -0.482 0.000 1.046 349 Y CB 0.850 38.917 38.460 -0.655 0.000 1.226 349 Y HN 0.093 nan 8.280 nan 0.000 0.445 350 F N 5.023 125.063 119.950 0.150 0.000 2.458 350 F HA 0.798 5.325 4.527 0.000 0.000 0.330 350 F C -0.443 175.495 175.800 0.231 0.000 1.082 350 F CA -1.061 57.038 58.000 0.164 0.000 0.995 350 F CB 2.030 41.076 39.000 0.077 0.000 1.170 350 F HN 0.636 nan 8.300 nan 0.000 0.478 351 L N 0.923 122.386 121.223 0.400 0.000 2.933 351 L HA 0.703 5.043 4.340 0.000 0.000 0.271 351 L C -1.921 175.095 176.870 0.243 0.000 1.071 351 L CA -1.088 53.924 54.840 0.287 0.000 0.938 351 L CB 1.777 44.004 42.059 0.281 0.000 1.534 351 L HN 0.637 nan 8.230 nan 0.000 0.396 352 N N -0.308 118.503 118.700 0.185 0.000 2.452 352 N HA 0.784 5.524 4.740 0.000 0.000 0.277 352 N C -1.063 174.528 175.510 0.135 0.000 1.078 352 N CA 0.188 53.336 53.050 0.163 0.000 0.947 352 N CB 1.900 40.459 38.487 0.121 0.000 1.655 352 N HN 1.373 nan 8.380 nan 0.000 0.490 353 C N 0.049 119.436 119.300 0.146 0.000 3.323 353 C HA 0.917 5.377 4.460 0.000 0.000 0.324 353 C C -1.195 173.844 174.990 0.080 0.000 1.428 353 C CA -0.541 58.532 59.018 0.091 0.000 1.368 353 C CB 1.369 29.167 27.740 0.097 0.000 1.731 353 C HN 0.706 nan 8.230 nan 0.000 0.455 354 T N 1.459 116.014 114.554 0.002 0.000 3.355 354 T HA 0.444 4.794 4.350 0.000 0.000 0.324 354 T C -0.658 173.976 174.700 -0.110 0.000 0.932 354 T CA -0.244 61.846 62.100 -0.016 0.000 1.032 354 T CB 1.032 69.904 68.868 0.006 0.000 1.027 354 T HN 0.814 nan 8.240 nan 0.000 0.456 355 V N 3.311 123.098 119.914 -0.211 0.000 2.649 355 V HA 0.597 4.717 4.120 0.000 0.000 0.292 355 V C 0.680 176.695 176.094 -0.131 0.000 1.055 355 V CA -0.409 61.693 62.300 -0.330 0.000 1.023 355 V CB 1.418 32.761 31.823 -0.800 0.000 0.992 355 V HN 1.049 nan 8.190 nan 0.000 0.480 356 S N 1.446 117.086 115.700 -0.100 0.000 2.512 356 S HA 0.614 5.084 4.470 0.000 0.000 0.161 356 S C -0.379 174.202 174.600 -0.032 0.000 1.383 356 S CA -0.004 58.167 58.200 -0.048 0.000 1.248 356 S CB 0.587 63.769 63.200 -0.030 0.000 1.488 356 S HN 1.236 nan 8.310 nan 0.000 0.382 357 S N 0.937 116.613 115.700 -0.040 0.000 2.656 357 S HA 0.782 5.253 4.470 0.000 0.000 0.265 357 S C -1.991 172.608 174.600 -0.002 0.000 1.132 357 S CA -1.018 57.172 58.200 -0.016 0.000 0.819 357 S CB 0.846 64.033 63.200 -0.021 0.000 1.119 357 S HN 0.572 nan 8.310 nan 0.000 0.476 358 L N 1.363 122.595 121.223 0.014 0.000 2.580 358 L HA 0.537 4.877 4.340 0.000 0.000 0.266 358 L C -2.732 174.151 176.870 0.022 0.000 0.955 358 L CA -1.208 53.650 54.840 0.030 0.000 0.886 358 L CB 2.567 44.650 42.059 0.041 0.000 1.263 358 L HN 0.667 nan 8.230 nan 0.000 0.406 359 P HA 0.461 nan 4.420 nan 0.000 0.297 359 P C -0.825 176.493 177.300 0.029 0.000 1.342 359 P CA -0.294 62.827 63.100 0.034 0.000 0.801 359 P CB 1.740 33.462 31.700 0.036 0.000 0.920 360 A N 2.467 125.315 122.820 0.045 0.000 2.309 360 A HA 0.586 4.906 4.320 0.000 0.000 0.298 360 A C 0.121 177.806 177.584 0.168 0.000 1.165 360 A CA -0.308 51.758 52.037 0.048 0.000 0.821 360 A CB 0.543 19.489 19.000 -0.089 0.000 1.102 360 A HN 0.487 nan 8.150 nan 0.000 0.500 361 T N 1.757 116.397 114.554 0.142 0.000 2.848 361 T HA 0.594 4.944 4.350 0.000 0.000 0.285 361 T C -0.862 173.929 174.700 0.150 0.000 0.995 361 T CA -0.326 61.858 62.100 0.141 0.000 0.970 361 T CB 0.663 69.563 68.868 0.054 0.000 0.976 361 T HN 0.598 nan 8.240 nan 0.000 0.441 362 V N 3.695 123.698 119.914 0.149 0.000 3.001 362 V HA 0.790 4.910 4.120 0.000 0.000 0.314 362 V C -0.125 175.901 176.094 -0.113 0.000 1.099 362 V CA -0.770 61.499 62.300 -0.052 0.000 0.989 362 V CB 2.560 34.328 31.823 -0.092 0.000 1.040 362 V HN 1.026 nan 8.190 nan 0.000 0.434 363 T N 2.005 116.428 114.554 -0.218 0.000 2.916 363 T HA 0.590 4.940 4.350 0.000 0.000 0.298 363 T C -1.096 173.402 174.700 -0.337 0.000 1.031 363 T CA -0.239 61.759 62.100 -0.169 0.000 0.993 363 T CB 1.218 70.044 68.868 -0.070 0.000 1.045 363 T HN 0.263 nan 8.240 nan 0.000 0.454 364 F N 2.170 122.043 119.950 -0.128 0.000 2.404 364 F HA 0.467 4.994 4.527 0.000 0.000 0.345 364 F C 1.118 176.881 175.800 -0.061 0.000 1.110 364 F CA -0.266 57.654 58.000 -0.133 0.000 1.130 364 F CB 1.251 40.122 39.000 -0.215 0.000 1.129 364 F HN 0.368 nan 8.300 nan 0.000 0.500 365 T N 3.890 118.549 114.554 0.174 0.000 2.779 365 T HA 0.768 5.118 4.350 0.000 0.000 0.280 365 T C -0.639 174.115 174.700 0.091 0.000 0.987 365 T CA -0.547 61.612 62.100 0.099 0.000 0.966 365 T CB 1.344 70.240 68.868 0.047 0.000 0.933 365 T HN 0.352 nan 8.240 nan 0.000 0.442 366 V N 1.438 121.393 119.914 0.068 0.000 3.301 366 V HA 0.796 4.916 4.120 0.000 0.000 0.291 366 V C -1.149 174.968 176.094 0.039 0.000 1.549 366 V CA -1.210 61.123 62.300 0.055 0.000 1.061 366 V CB 2.367 34.223 31.823 0.055 0.000 1.154 366 V HN 0.984 nan 8.190 nan 0.000 0.466 367 S N -0.123 115.595 115.700 0.029 0.000 2.546 367 S HA 0.774 5.244 4.470 0.000 0.000 0.272 367 S C -0.182 174.430 174.600 0.019 0.000 1.140 367 S CA 0.140 58.355 58.200 0.024 0.000 0.920 367 S CB 1.618 64.830 63.200 0.020 0.000 1.083 367 S HN 2.747 nan 8.310 nan 0.000 0.476 368 G N 1.313 110.125 108.800 0.019 0.000 2.898 368 G HA2 -0.075 3.885 3.960 0.000 0.000 0.267 368 G HA3 -0.075 3.885 3.960 0.000 0.000 0.267 368 G C -0.568 174.341 174.900 0.016 0.000 1.061 368 G CA -0.406 44.703 45.100 0.014 0.000 1.230 368 G HN 1.478 nan 8.290 nan 0.000 0.569 369 V N 0.964 120.891 119.914 0.021 0.000 2.339 369 V HA 0.600 4.720 4.120 0.000 0.000 0.261 369 V C 1.141 177.245 176.094 0.018 0.000 1.058 369 V CA 0.666 62.982 62.300 0.027 0.000 0.897 369 V CB 0.830 32.676 31.823 0.039 0.000 1.052 369 V HN 1.398 nan 8.190 nan 0.000 0.480 370 A N 3.774 126.601 122.820 0.012 0.000 2.469 370 A HA 0.854 5.174 4.320 0.000 0.000 0.245 370 A C 0.721 178.307 177.584 0.002 0.000 1.221 370 A CA 0.531 52.571 52.037 0.006 0.000 0.946 370 A CB 0.478 19.479 19.000 0.002 0.000 1.049 370 A HN 1.177 nan 8.150 nan 0.000 0.529 371 A N -1.043 121.780 122.820 0.004 0.000 2.573 371 A HA 0.595 4.915 4.320 0.000 0.000 0.299 371 A C -0.319 177.269 177.584 0.007 0.000 1.060 371 A CA 0.176 52.213 52.037 -0.000 0.000 0.736 371 A CB 0.236 19.230 19.000 -0.010 0.000 1.280 371 A HN 1.211 nan 8.150 nan 0.000 0.401 372 G N 0.624 109.429 108.800 0.009 0.000 2.590 372 G HA2 0.685 4.645 3.960 0.000 0.000 0.310 372 G HA3 0.685 4.645 3.960 0.000 0.000 0.310 372 G C -1.021 173.882 174.900 0.006 0.000 1.347 372 G CA -0.504 44.614 45.100 0.030 0.000 0.963 372 G HN 0.793 nan 8.290 nan 0.000 0.494 373 I N 2.179 122.747 120.570 -0.003 0.000 2.692 373 I HA 0.581 4.751 4.170 0.000 0.000 0.293 373 I C -0.449 175.649 176.117 -0.031 0.000 1.200 373 I CA -0.882 60.401 61.300 -0.029 0.000 1.036 373 I CB 2.401 40.364 38.000 -0.062 0.000 1.258 373 I HN 0.622 nan 8.210 nan 0.000 0.421 374 L N 3.810 125.037 121.223 0.007 0.000 2.630 374 L HA 0.773 5.113 4.340 0.000 0.000 0.258 374 L C -2.174 174.729 176.870 0.056 0.000 1.072 374 L CA -0.939 53.921 54.840 0.033 0.000 0.885 374 L CB 2.633 44.830 42.059 0.230 0.000 1.502 374 L HN 0.512 nan 8.230 nan 0.000 0.406 375 L N 1.460 122.736 121.223 0.088 0.000 2.431 375 L HA 0.803 5.143 4.340 0.000 0.000 0.266 375 L C -1.255 175.719 176.870 0.175 0.000 0.978 375 L CA -0.831 54.079 54.840 0.117 0.000 0.822 375 L CB 2.365 44.479 42.059 0.092 0.000 1.310 375 L HN 0.432 nan 8.230 nan 0.000 0.409 376 V N 1.192 121.226 119.914 0.201 0.000 2.623 376 V HA 0.804 4.925 4.120 0.000 0.000 0.304 376 V C -0.131 176.114 176.094 0.253 0.000 1.054 376 V CA -0.467 61.985 62.300 0.253 0.000 0.882 376 V CB 1.961 33.954 31.823 0.283 0.000 1.002 376 V HN 0.872 nan 8.190 nan 0.000 0.424 377 G N 3.559 112.470 108.800 0.185 0.000 2.618 377 G HA2 0.434 4.394 3.960 0.000 0.000 0.289 377 G HA3 0.434 4.394 3.960 0.000 0.000 0.289 377 G C -0.494 174.391 174.900 -0.025 0.000 1.493 377 G CA -0.935 44.214 45.100 0.082 0.000 1.133 377 G HN 0.690 nan 8.290 nan 0.000 0.578 378 R N 0.339 120.680 120.500 -0.264 0.000 2.543 378 R HA 0.214 4.554 4.340 0.000 0.000 0.280 378 R C 0.373 176.526 176.300 -0.244 0.000 0.885 378 R CA 1.292 57.087 56.100 -0.508 0.000 1.130 378 R CB 0.129 30.020 30.300 -0.682 0.000 0.871 378 R HN 0.783 nan 8.270 nan 0.000 0.424 379 A N 2.765 125.465 122.820 -0.201 0.000 2.574 379 A HA 0.512 4.832 4.320 0.000 0.000 0.297 379 A C -0.495 177.051 177.584 -0.064 0.000 1.062 379 A CA -1.090 50.898 52.037 -0.081 0.000 0.686 379 A CB 1.287 20.284 19.000 -0.005 0.000 1.285 379 A HN 0.497 nan 8.150 nan 0.000 0.403 380 R N 0.510 120.984 120.500 -0.042 0.000 2.980 380 R HA 0.218 4.558 4.340 0.000 0.000 0.285 380 R C 1.288 177.588 176.300 0.000 0.000 1.072 380 R CA 0.363 56.449 56.100 -0.024 0.000 1.203 380 R CB -0.239 30.051 30.300 -0.017 0.000 1.163 380 R HN 1.194 nan 8.270 nan 0.000 0.545 381 A N 2.062 124.884 122.820 0.003 0.000 2.102 381 A HA -0.108 4.212 4.320 0.000 0.000 0.216 381 A C -0.168 177.424 177.584 0.014 0.000 1.575 381 A CA 0.296 52.340 52.037 0.012 0.000 1.666 381 A CB -1.310 17.694 19.000 0.007 0.000 0.723 381 A HN 0.394 nan 8.150 nan 0.000 0.642 382 N N -0.402 118.308 118.700 0.017 0.000 2.518 382 N HA 0.379 5.119 4.740 0.000 0.000 0.283 382 N C 0.368 175.891 175.510 0.022 0.000 1.119 382 N CA -0.476 52.583 53.050 0.015 0.000 0.983 382 N CB 1.122 39.615 38.487 0.011 0.000 1.139 382 N HN 0.062 nan 8.380 nan 0.000 0.465 383 V N 1.006 120.927 119.914 0.011 0.000 3.625 383 V HA 0.034 4.154 4.120 0.000 0.000 0.302 383 V C 1.156 177.258 176.094 0.013 0.000 1.112 383 V CA 0.247 62.553 62.300 0.010 0.000 1.173 383 V CB 0.532 32.352 31.823 -0.004 0.000 1.096 383 V HN 0.529 nan 8.190 nan 0.000 0.486 384 V N 0.362 120.286 119.914 0.016 0.000 4.604 384 V HA 0.219 4.339 4.120 0.000 0.000 0.603 384 V C -0.378 175.727 176.094 0.018 0.000 1.992 384 V CA -0.274 62.035 62.300 0.014 0.000 2.587 384 V CB 0.048 31.927 31.823 0.094 0.000 1.028 384 V HN 0.922 nan 8.190 nan 0.000 0.534 385 N N 0.666 119.371 118.700 0.008 0.000 2.225 385 N HA 0.624 5.364 4.740 0.000 0.000 0.298 385 N C -0.340 175.168 175.510 -0.003 0.000 1.076 385 N CA -0.503 52.559 53.050 0.019 0.000 0.792 385 N CB 2.219 40.733 38.487 0.045 0.000 1.498 385 N HN 0.151 nan 8.380 nan 0.000 0.474 386 L N 1.033 122.256 121.223 0.002 0.000 2.347 386 L HA 0.113 4.453 4.340 0.000 0.000 0.249 386 L C 0.365 177.236 176.870 0.002 0.000 1.260 386 L CA 0.377 55.215 54.840 -0.003 0.000 0.815 386 L CB 0.074 42.138 42.059 0.008 0.000 1.096 386 L HN 0.461 nan 8.230 nan 0.000 0.604 387 L N 0.000 121.223 121.223 0.000 0.000 2.949 387 L HA 0.000 4.340 4.340 0.000 0.000 0.249 387 L CA 0.000 54.842 54.840 0.003 0.000 0.813 387 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 387 L HN 0.000 nan 8.230 nan 0.000 0.502