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 2vgb_1_D DATA FIRST_RESID 57 DATA SEQUENCE QQQQLPAAMA DTFLEHLCLL DIDSEPVAAR STSIIATIGP ASRSVERLKE DATA SEQUENCE MIKAGMNIAR LNFSHGSHEY HAESIANVRE AVESFAGSPL SYRPVAIALD DATA SEQUENCE TKGPEIRTGI XXXXXESEVE LVKGSQVLVT VDPAFRTRGN ANTVWVDYPN DATA SEQUENCE IVRVVPVGGR IYIDDGLISL VVQKIGPEGL VTQVENGGVL GSRKGVNLPG DATA SEQUENCE AQVDLPGLSE QDVRDLRFGV EHGVDIVFAS FVRKASDVAA VRAALGPEGH DATA SEQUENCE GIKIISKIEN HEGVKRFDEI LEVSDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNLAGKP VVCATQMLES MITKPRPTRA ETSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGNFPVE AVKMQHAIAR EAEAAVYHRQ LFEELRRAAP LSRDPTEVTA DATA SEQUENCE IGAVEAAFKC CAAAIIVLTT TGRSAQLLSR YRPRAAVIAV TRSAQAARQV DATA SEQUENCE HLCRGVFPLL YREPPEAIWA DDVDRRVQFG IESGKLRGFL RVGDLVIVVT DATA SEQUENCE GWRPGSGYTN IMRVLSI 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 57 Q HA 0.000 nan 4.340 nan 0.000 0.214 57 Q C 0.000 176.010 176.000 0.017 0.000 1.003 57 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 57 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 58 Q N 0.093 119.907 119.800 0.023 0.000 2.418 58 Q HA 0.534 4.867 4.340 -0.012 0.000 0.276 58 Q C -0.619 175.403 176.000 0.036 0.000 1.081 58 Q CA -0.588 55.229 55.803 0.024 0.000 0.864 58 Q CB 1.407 30.158 28.738 0.021 0.000 1.384 58 Q HN 0.535 nan 8.270 nan 0.000 0.467 59 Q N 0.155 119.978 119.800 0.039 0.000 2.452 59 Q HA -0.290 4.043 4.340 -0.012 0.000 0.248 59 Q C -0.802 175.245 176.000 0.078 0.000 0.874 59 Q CA 0.571 56.410 55.803 0.059 0.000 1.208 59 Q CB -1.034 27.743 28.738 0.065 0.000 1.569 59 Q HN 0.617 nan 8.270 nan 0.000 0.579 60 Q N -1.961 117.871 119.800 0.053 0.000 2.463 60 Q HA -0.232 4.101 4.340 -0.012 0.000 0.299 60 Q C 0.555 176.606 176.000 0.086 0.000 1.353 60 Q CA 1.107 56.939 55.803 0.048 0.000 0.828 60 Q CB -1.417 27.349 28.738 0.047 0.000 1.157 60 Q HN 0.384 nan 8.270 nan 0.000 0.436 61 L N 0.441 121.711 121.223 0.079 0.000 2.044 61 L HA -0.031 4.301 4.340 -0.012 0.000 0.205 61 L C -0.404 176.522 176.870 0.093 0.000 1.075 61 L CA 2.121 57.021 54.840 0.099 0.000 0.747 61 L CB -1.554 40.552 42.059 0.079 0.000 0.903 61 L HN 0.191 nan 8.230 nan 0.000 0.435 62 P HA -0.211 nan 4.420 nan 0.000 0.216 62 P C 1.538 178.871 177.300 0.055 0.000 1.154 62 P CA 2.072 65.199 63.100 0.044 0.000 0.865 62 P CB -0.072 31.634 31.700 0.011 0.000 0.789 63 A N -0.309 122.533 122.820 0.035 0.000 1.930 63 A HA -0.072 4.241 4.320 -0.012 0.000 0.217 63 A C 2.313 180.082 177.584 0.307 0.000 1.175 63 A CA 1.926 53.974 52.037 0.018 0.000 0.627 63 A CB -1.501 17.381 19.000 -0.198 0.000 0.815 63 A HN 0.208 nan 8.150 nan 0.000 0.443 64 A N -0.778 122.227 122.820 0.309 0.000 1.969 64 A HA -0.055 4.258 4.320 -0.012 0.000 0.218 64 A C 1.929 179.715 177.584 0.336 0.000 1.169 64 A CA 1.657 53.926 52.037 0.387 0.000 0.635 64 A CB -0.401 18.781 19.000 0.304 0.000 0.810 64 A HN 0.432 nan 8.150 nan 0.000 0.445 65 M N 0.036 119.775 119.600 0.231 0.000 2.618 65 M HA 0.214 4.687 4.480 -0.012 0.000 0.240 65 M C 1.012 177.426 176.300 0.191 0.000 1.123 65 M CA 0.063 55.469 55.300 0.176 0.000 1.060 65 M CB -1.588 31.080 32.600 0.113 0.000 1.535 65 M HN 0.376 nan 8.290 nan 0.000 0.507 66 A N 1.019 123.992 122.820 0.255 0.000 2.445 66 A HA 0.082 4.395 4.320 -0.012 0.000 0.242 66 A C 0.874 178.612 177.584 0.258 0.000 1.075 66 A CA -0.082 52.064 52.037 0.181 0.000 0.777 66 A CB 0.336 19.378 19.000 0.071 0.000 1.013 66 A HN 0.352 nan 8.150 nan 0.000 0.493 67 D N -0.289 120.206 120.400 0.157 0.000 2.333 67 D HA 0.029 4.662 4.640 -0.012 0.000 0.208 67 D C 0.670 177.082 176.300 0.186 0.000 0.984 67 D CA 1.645 55.741 54.000 0.161 0.000 0.873 67 D CB 0.273 41.127 40.800 0.090 0.000 0.935 67 D HN 0.759 nan 8.370 nan 0.000 0.521 68 T N -3.723 110.910 114.554 0.131 0.000 2.883 68 T HA 0.256 4.599 4.350 -0.012 0.000 0.296 68 T C 0.541 175.209 174.700 -0.054 0.000 1.117 68 T CA -0.857 61.308 62.100 0.108 0.000 1.006 68 T CB 1.336 70.243 68.868 0.065 0.000 1.191 68 T HN -0.135 nan 8.240 nan 0.000 0.508 69 F N 0.546 120.409 119.950 -0.145 0.000 2.186 69 F HA 0.057 4.586 4.527 0.003 0.000 0.299 69 F C 1.900 177.608 175.800 -0.153 0.000 1.090 69 F CA 1.019 58.848 58.000 -0.285 0.000 1.307 69 F CB -0.092 38.849 39.000 -0.099 0.000 1.019 69 F HN 0.520 nan 8.300 nan 0.000 0.489 70 L N 0.923 122.090 121.223 -0.092 0.000 1.994 70 L HA -0.224 4.109 4.340 -0.012 0.000 0.208 70 L C 2.374 179.126 176.870 -0.198 0.000 1.071 70 L CA 2.151 56.901 54.840 -0.150 0.000 0.745 70 L CB -1.098 40.942 42.059 -0.032 0.000 0.892 70 L HN 0.265 nan 8.230 nan 0.000 0.431 71 E N -1.695 118.424 120.200 -0.135 0.000 2.118 71 E HA -0.348 3.995 4.350 -0.012 0.000 0.195 71 E C 2.115 178.603 176.600 -0.186 0.000 0.992 71 E CA 1.436 57.764 56.400 -0.121 0.000 0.804 71 E CB -0.130 29.536 29.700 -0.057 0.000 0.741 71 E HN 0.745 nan 8.360 nan 0.000 0.458 72 H N 0.500 119.324 119.070 -0.408 0.000 2.253 72 H HA -0.143 4.408 4.556 -0.008 0.000 0.296 72 H C 2.171 177.244 175.328 -0.425 0.000 1.067 72 H CA 2.327 58.077 56.048 -0.497 0.000 1.245 72 H CB -0.537 28.657 29.762 -0.946 0.000 1.364 72 H HN 0.096 nan 8.280 nan 0.000 0.494 73 L N -0.372 120.474 121.223 -0.628 0.000 2.030 73 L HA -0.357 3.976 4.340 -0.012 0.000 0.222 73 L C 2.786 179.441 176.870 -0.359 0.000 1.082 73 L CA 1.689 56.214 54.840 -0.525 0.000 0.785 73 L CB -0.952 40.830 42.059 -0.462 0.000 0.895 73 L HN 0.499 nan 8.230 nan 0.000 0.439 74 C N -0.422 118.714 119.300 -0.274 0.000 2.430 74 C HA -0.068 4.385 4.460 -0.012 0.000 0.288 74 C C 2.326 177.214 174.990 -0.170 0.000 1.448 74 C CA 0.561 59.469 59.018 -0.182 0.000 1.784 74 C CB -1.069 26.591 27.740 -0.134 0.000 1.776 74 C HN 0.446 nan 8.230 nan 0.000 0.547 75 L N -0.850 120.239 121.223 -0.223 0.000 2.858 75 L HA 0.256 4.589 4.340 -0.012 0.000 0.251 75 L C 0.446 177.204 176.870 -0.187 0.000 1.149 75 L CA -0.070 54.666 54.840 -0.172 0.000 0.955 75 L CB -0.076 41.900 42.059 -0.139 0.000 1.289 75 L HN 0.186 nan 8.230 nan 0.000 0.542 76 L N 1.616 122.683 121.223 -0.259 0.000 2.578 76 L HA -0.051 4.282 4.340 -0.012 0.000 0.279 76 L C -0.142 176.654 176.870 -0.123 0.000 1.227 76 L CA 0.682 55.396 54.840 -0.210 0.000 0.900 76 L CB 0.038 41.959 42.059 -0.229 0.000 1.144 76 L HN 0.046 nan 8.230 nan 0.000 0.496 77 D N 3.240 123.589 120.400 -0.085 0.000 2.549 77 D HA 0.222 4.855 4.640 -0.012 0.000 0.251 77 D C 0.762 177.038 176.300 -0.041 0.000 1.153 77 D CA -0.572 53.394 54.000 -0.056 0.000 0.861 77 D CB 1.491 42.265 40.800 -0.042 0.000 1.207 77 D HN 0.443 nan 8.370 nan 0.000 0.543 78 I N 0.139 120.687 120.570 -0.038 0.000 2.567 78 I HA -0.033 4.130 4.170 -0.012 0.000 0.257 78 I C 0.511 176.617 176.117 -0.019 0.000 1.184 78 I CA 0.963 62.246 61.300 -0.028 0.000 1.451 78 I CB 0.149 38.133 38.000 -0.027 0.000 1.089 78 I HN 0.024 nan 8.210 nan 0.000 0.441 79 D N 0.951 121.341 120.400 -0.018 0.000 2.328 79 D HA 0.084 4.717 4.640 -0.012 0.000 0.221 79 D C 0.583 176.879 176.300 -0.007 0.000 1.072 79 D CA 0.393 54.386 54.000 -0.011 0.000 0.850 79 D CB 0.355 41.149 40.800 -0.011 0.000 0.922 79 D HN 0.224 nan 8.370 nan 0.000 0.516 80 S N 1.494 117.189 115.700 -0.008 0.000 2.409 80 S HA 0.075 4.538 4.470 -0.012 0.000 0.308 80 S C 0.065 174.667 174.600 0.004 0.000 1.080 80 S CA -0.575 57.624 58.200 -0.001 0.000 1.081 80 S CB 0.212 63.412 63.200 -0.001 0.000 1.009 80 S HN -0.093 nan 8.310 nan 0.000 0.502 81 E N 4.980 125.184 120.200 0.007 0.000 2.384 81 E HA 0.268 4.611 4.350 -0.012 0.000 0.266 81 E C -2.183 174.425 176.600 0.014 0.000 1.012 81 E CA -2.290 54.115 56.400 0.009 0.000 0.901 81 E CB 0.155 29.861 29.700 0.011 0.000 0.967 81 E HN 0.422 nan 8.360 nan 0.000 0.435 82 P HA 0.092 nan 4.420 nan 0.000 0.271 82 P C -0.532 176.780 177.300 0.020 0.000 1.233 82 P CA -0.203 62.908 63.100 0.017 0.000 0.789 82 P CB 0.631 32.333 31.700 0.004 0.000 0.951 83 V N 0.778 120.706 119.914 0.023 0.000 3.161 83 V HA 0.587 4.700 4.120 -0.012 0.000 0.263 83 V C -0.912 175.192 176.094 0.016 0.000 0.838 83 V CA 0.208 62.522 62.300 0.023 0.000 1.057 83 V CB 0.456 32.291 31.823 0.021 0.000 0.943 83 V HN 0.872 nan 8.190 nan 0.000 0.500 84 A N 2.954 125.785 122.820 0.018 0.000 2.592 84 A HA 0.829 5.142 4.320 -0.012 0.000 0.300 84 A C -0.319 177.262 177.584 -0.004 0.000 0.994 84 A CA 0.051 52.077 52.037 -0.018 0.000 0.707 84 A CB 0.589 19.575 19.000 -0.025 0.000 1.273 84 A HN 1.870 nan 8.150 nan 0.000 0.413 85 A N 1.197 123.955 122.820 -0.103 0.000 2.520 85 A HA 0.531 4.844 4.320 -0.012 0.000 0.235 85 A C 0.762 178.409 177.584 0.106 0.000 1.065 85 A CA 0.696 52.700 52.037 -0.056 0.000 0.764 85 A CB -0.107 18.474 19.000 -0.698 0.000 1.002 85 A HN 1.633 nan 8.150 nan 0.000 0.502 86 R N 1.283 121.914 120.500 0.217 0.000 2.438 86 R HA 0.373 4.706 4.340 -0.012 0.000 0.287 86 R C 0.571 177.038 176.300 0.278 0.000 1.077 86 R CA 0.288 56.490 56.100 0.171 0.000 1.034 86 R CB 0.536 30.861 30.300 0.042 0.000 0.993 86 R HN 0.597 nan 8.270 nan 0.000 0.459 87 S N 1.109 116.914 115.700 0.175 0.000 2.486 87 S HA -0.027 4.436 4.470 -0.012 0.000 0.220 87 S C 0.365 174.954 174.600 -0.019 0.000 1.011 87 S CA -0.120 58.123 58.200 0.071 0.000 0.921 87 S CB 0.048 63.290 63.200 0.069 0.000 0.785 87 S HN 0.678 nan 8.310 nan 0.000 0.517 88 T N 3.773 118.343 114.554 0.026 0.000 2.752 88 T HA 0.343 4.686 4.350 -0.012 0.000 0.295 88 T C -0.045 174.669 174.700 0.022 0.000 0.923 88 T CA -0.155 61.954 62.100 0.015 0.000 1.112 88 T CB 0.677 69.558 68.868 0.022 0.000 0.884 88 T HN 0.214 nan 8.240 nan 0.000 0.525 89 S N 3.299 119.003 115.700 0.007 0.000 2.565 89 S HA 0.345 4.808 4.470 -0.012 0.000 0.276 89 S C 0.436 175.044 174.600 0.013 0.000 1.326 89 S CA -0.672 57.531 58.200 0.005 0.000 1.045 89 S CB 0.320 63.529 63.200 0.015 0.000 0.918 89 S HN 0.525 nan 8.310 nan 0.000 0.505 90 I N 3.158 123.729 120.570 0.002 0.000 2.336 90 I HA 0.363 4.526 4.170 -0.012 0.000 0.292 90 I C -0.422 175.704 176.117 0.014 0.000 0.991 90 I CA -0.309 61.002 61.300 0.018 0.000 1.227 90 I CB 0.845 38.862 38.000 0.028 0.000 1.366 90 I HN 0.442 nan 8.210 nan 0.000 0.466 91 I N 5.974 126.573 120.570 0.049 0.000 2.336 91 I HA 0.544 4.707 4.170 -0.012 0.000 0.292 91 I C 0.154 176.320 176.117 0.083 0.000 0.991 91 I CA -0.328 61.026 61.300 0.090 0.000 1.227 91 I CB 1.563 39.661 38.000 0.163 0.000 1.366 91 I HN 0.592 nan 8.210 nan 0.000 0.466 92 A N 4.486 127.353 122.820 0.078 0.000 2.331 92 A HA 0.700 5.013 4.320 -0.012 0.000 0.320 92 A C -0.212 177.429 177.584 0.094 0.000 1.138 92 A CA -0.500 51.581 52.037 0.074 0.000 0.790 92 A CB 0.966 19.997 19.000 0.051 0.000 1.206 92 A HN 0.634 nan 8.150 nan 0.000 0.470 93 T N 3.646 118.260 114.554 0.100 0.000 2.856 93 T HA 0.374 4.717 4.350 -0.012 0.000 0.292 93 T C 0.337 175.098 174.700 0.101 0.000 0.980 93 T CA -0.089 62.082 62.100 0.117 0.000 1.091 93 T CB 0.273 69.214 68.868 0.122 0.000 0.936 93 T HN 0.401 nan 8.240 nan 0.000 0.503 94 I N 3.166 123.805 120.570 0.114 0.000 2.395 94 I HA 0.564 4.727 4.170 -0.012 0.000 0.289 94 I C 0.960 177.151 176.117 0.123 0.000 1.023 94 I CA 0.133 61.493 61.300 0.100 0.000 1.350 94 I CB 0.513 38.567 38.000 0.090 0.000 1.409 94 I HN 0.829 nan 8.210 nan 0.000 0.507 95 G N 6.659 115.517 108.800 0.096 0.000 2.706 95 G HA2 0.469 4.422 3.960 -0.012 0.000 0.307 95 G HA3 0.469 4.422 3.960 -0.012 0.000 0.307 95 G C -2.583 172.366 174.900 0.081 0.000 1.307 95 G CA -0.417 44.751 45.100 0.113 0.000 0.790 95 G HN 0.256 nan 8.290 nan 0.000 0.503 96 P HA -0.055 nan 4.420 nan 0.000 0.217 96 P C 1.786 179.095 177.300 0.016 0.000 1.148 96 P CA 2.131 65.258 63.100 0.046 0.000 0.828 96 P CB 0.133 31.849 31.700 0.026 0.000 0.783 97 A N -0.559 122.267 122.820 0.011 0.000 2.119 97 A HA 0.017 4.330 4.320 -0.012 0.000 0.216 97 A C 1.516 179.102 177.584 0.003 0.000 1.152 97 A CA 1.413 53.447 52.037 -0.004 0.000 0.708 97 A CB -0.695 18.299 19.000 -0.010 0.000 0.805 97 A HN 0.314 nan 8.150 nan 0.000 0.460 98 S N -2.358 113.352 115.700 0.016 0.000 2.794 98 S HA 0.461 4.924 4.470 -0.012 0.000 0.244 98 S C 0.408 175.016 174.600 0.012 0.000 1.045 98 S CA -0.428 57.784 58.200 0.019 0.000 1.114 98 S CB 0.173 63.393 63.200 0.033 0.000 1.085 98 S HN 0.448 nan 8.310 nan 0.000 0.488 99 R N 1.236 121.734 120.500 -0.004 0.000 2.435 99 R HA 0.241 4.573 4.340 -0.012 0.000 0.221 99 R C 0.452 176.733 176.300 -0.032 0.000 0.885 99 R CA 0.648 56.729 56.100 -0.031 0.000 1.018 99 R CB 0.608 30.870 30.300 -0.063 0.000 1.259 99 R HN 0.520 nan 8.270 nan 0.000 0.597 100 S N 0.050 115.740 115.700 -0.017 0.000 2.531 100 S HA 0.046 4.509 4.470 -0.012 0.000 0.279 100 S C 1.581 176.180 174.600 -0.001 0.000 1.305 100 S CA -0.631 57.561 58.200 -0.013 0.000 1.058 100 S CB 1.623 64.817 63.200 -0.010 0.000 0.899 100 S HN -0.015 nan 8.310 nan 0.000 0.493 101 V N 3.150 123.064 119.914 -0.001 0.000 2.277 101 V HA -0.220 3.893 4.120 -0.012 0.000 0.255 101 V C 2.724 178.829 176.094 0.018 0.000 1.074 101 V CA 2.428 64.734 62.300 0.011 0.000 1.058 101 V CB -0.884 30.941 31.823 0.003 0.000 0.656 101 V HN 0.868 nan 8.190 nan 0.000 0.449 102 E N -0.634 119.571 120.200 0.009 0.000 2.150 102 E HA -0.178 4.165 4.350 -0.012 0.000 0.193 102 E C 2.268 178.884 176.600 0.027 0.000 0.985 102 E CA 1.028 57.436 56.400 0.013 0.000 0.814 102 E CB -0.257 29.444 29.700 0.003 0.000 0.752 102 E HN 0.550 nan 8.360 nan 0.000 0.466 103 R N 0.294 120.808 120.500 0.022 0.000 2.062 103 R HA -0.081 4.251 4.340 -0.012 0.000 0.231 103 R C 2.250 178.575 176.300 0.042 0.000 1.136 103 R CA 0.768 56.883 56.100 0.027 0.000 0.948 103 R CB -0.400 29.909 30.300 0.015 0.000 0.845 103 R HN 0.057 nan 8.270 nan 0.000 0.430 104 L N 1.438 122.687 121.223 0.043 0.000 2.051 104 L HA -0.234 4.099 4.340 -0.012 0.000 0.214 104 L C 2.025 178.952 176.870 0.095 0.000 1.076 104 L CA 1.900 56.775 54.840 0.058 0.000 0.758 104 L CB -1.033 41.060 42.059 0.058 0.000 0.890 104 L HN 0.251 nan 8.230 nan 0.000 0.433 105 K N -0.471 120.003 120.400 0.124 0.000 2.044 105 K HA -0.229 4.084 4.320 -0.012 0.000 0.210 105 K C 1.974 178.687 176.600 0.189 0.000 1.049 105 K CA 1.738 58.158 56.287 0.223 0.000 0.927 105 K CB -0.134 32.454 32.500 0.146 0.000 0.713 105 K HN 0.421 nan 8.250 nan 0.000 0.443 106 E N 0.281 120.545 120.200 0.107 0.000 2.077 106 E HA -0.177 4.165 4.350 -0.012 0.000 0.193 106 E C 2.054 178.681 176.600 0.045 0.000 0.989 106 E CA 1.269 57.713 56.400 0.074 0.000 0.800 106 E CB -0.020 29.712 29.700 0.053 0.000 0.746 106 E HN 0.297 nan 8.360 nan 0.000 0.452 107 M N 0.198 119.822 119.600 0.040 0.000 2.175 107 M HA -0.123 4.350 4.480 -0.012 0.000 0.264 107 M C 2.194 178.482 176.300 -0.019 0.000 1.063 107 M CA 1.092 56.401 55.300 0.016 0.000 1.119 107 M CB -0.062 32.552 32.600 0.024 0.000 1.377 107 M HN 0.131 nan 8.290 nan 0.000 0.415 108 I N 0.186 120.743 120.570 -0.021 0.000 2.113 108 I HA -0.332 3.831 4.170 -0.012 0.000 0.238 108 I C 2.230 178.251 176.117 -0.160 0.000 1.070 108 I CA 1.514 62.748 61.300 -0.110 0.000 1.332 108 I CB -0.584 37.326 38.000 -0.150 0.000 1.044 108 I HN 0.263 nan 8.210 nan 0.000 0.402 109 K N 0.963 121.292 120.400 -0.118 0.000 2.127 109 K HA -0.214 4.099 4.320 -0.012 0.000 0.208 109 K C 2.078 178.608 176.600 -0.115 0.000 1.047 109 K CA 1.764 57.986 56.287 -0.109 0.000 0.927 109 K CB -0.314 32.190 32.500 0.007 0.000 0.716 109 K HN 0.378 nan 8.250 nan 0.000 0.450 110 A N -0.218 122.549 122.820 -0.088 0.000 2.119 110 A HA 0.117 4.430 4.320 -0.012 0.000 0.216 110 A C 1.631 179.114 177.584 -0.168 0.000 1.152 110 A CA 1.393 53.364 52.037 -0.110 0.000 0.708 110 A CB 0.080 19.056 19.000 -0.039 0.000 0.805 110 A HN 0.470 nan 8.150 nan 0.000 0.460 111 G N -2.212 106.510 108.800 -0.130 0.000 2.935 111 G HA2 -0.070 3.883 3.960 -0.012 0.000 0.213 111 G HA3 -0.070 3.883 3.960 -0.012 0.000 0.213 111 G C 0.295 175.158 174.900 -0.063 0.000 0.984 111 G CA -0.009 45.030 45.100 -0.101 0.000 0.790 111 G HN 0.398 nan 8.290 nan 0.000 0.538 112 M N 1.394 120.955 119.600 -0.065 0.000 2.240 112 M HA 0.199 4.672 4.480 -0.012 0.000 0.346 112 M C 0.906 177.116 176.300 -0.150 0.000 1.236 112 M CA 1.412 56.670 55.300 -0.070 0.000 0.986 112 M CB 0.159 32.732 32.600 -0.045 0.000 1.786 112 M HN 0.287 nan 8.290 nan 0.000 0.457 113 N N 4.061 122.640 118.700 -0.201 0.000 2.266 113 N HA 0.359 5.092 4.740 -0.012 0.000 0.217 113 N C -0.912 174.404 175.510 -0.322 0.000 1.211 113 N CA -0.179 52.590 53.050 -0.468 0.000 0.881 113 N CB 0.829 38.868 38.487 -0.747 0.000 1.153 113 N HN 0.485 nan 8.380 nan 0.000 0.489 114 I N 0.916 121.415 120.570 -0.117 0.000 2.534 114 I HA 0.498 4.661 4.170 -0.012 0.000 0.288 114 I C -1.037 175.092 176.117 0.020 0.000 1.077 114 I CA -1.104 60.185 61.300 -0.017 0.000 1.051 114 I CB 2.037 40.072 38.000 0.057 0.000 1.234 114 I HN -0.081 nan 8.210 nan 0.000 0.425 115 A N 6.653 129.486 122.820 0.021 0.000 2.289 115 A HA 0.558 4.871 4.320 -0.012 0.000 0.298 115 A C -0.150 177.465 177.584 0.052 0.000 1.208 115 A CA -0.438 51.626 52.037 0.044 0.000 0.845 115 A CB 0.602 19.628 19.000 0.044 0.000 1.125 115 A HN 0.808 nan 8.150 nan 0.000 0.517 116 R N 3.548 124.107 120.500 0.097 0.000 2.255 116 R HA 0.535 4.868 4.340 -0.012 0.000 0.326 116 R C -1.436 174.949 176.300 0.142 0.000 0.986 116 R CA -0.466 55.708 56.100 0.122 0.000 0.847 116 R CB 0.460 30.908 30.300 0.247 0.000 1.111 116 R HN 0.733 nan 8.270 nan 0.000 0.452 117 L N 4.119 125.424 121.223 0.138 0.000 2.264 117 L HA 0.320 4.653 4.340 -0.012 0.000 0.289 117 L C 0.050 177.046 176.870 0.209 0.000 1.044 117 L CA -0.886 54.069 54.840 0.191 0.000 0.807 117 L CB 1.138 43.316 42.059 0.197 0.000 1.192 117 L HN 0.522 nan 8.230 nan 0.000 0.425 118 N N 2.667 121.504 118.700 0.229 0.000 2.558 118 N HA 0.159 4.891 4.740 -0.012 0.000 0.233 118 N C 0.208 175.834 175.510 0.193 0.000 1.038 118 N CA -0.246 52.944 53.050 0.234 0.000 0.934 118 N CB 0.424 39.060 38.487 0.248 0.000 1.175 118 N HN 0.376 nan 8.380 nan 0.000 0.512 119 F N 1.273 121.193 119.950 -0.050 0.000 2.771 119 F HA 0.056 4.576 4.527 -0.012 0.000 0.299 119 F C 2.203 177.994 175.800 -0.015 0.000 1.177 119 F CA 0.259 58.204 58.000 -0.092 0.000 1.450 119 F CB 0.039 38.923 39.000 -0.193 0.000 1.114 119 F HN 0.451 nan 8.300 nan 0.000 0.587 120 S N -1.411 114.335 115.700 0.076 0.000 2.469 120 S HA -0.091 4.372 4.470 -0.012 0.000 0.238 120 S C 0.311 174.605 174.600 -0.510 0.000 0.998 120 S CA 0.808 58.900 58.200 -0.180 0.000 0.957 120 S CB -0.350 62.717 63.200 -0.221 0.000 0.764 120 S HN 0.287 nan 8.310 nan 0.000 0.514 121 H N -1.037 118.060 119.070 0.044 0.000 2.930 121 H HA 0.507 5.056 4.556 -0.012 0.000 0.371 121 H C 0.284 175.504 175.328 -0.180 0.000 1.169 121 H CA -0.073 55.934 56.048 -0.068 0.000 1.157 121 H CB 1.314 31.018 29.762 -0.097 0.000 1.789 121 H HN 0.283 nan 8.280 nan 0.000 0.547 122 G N 1.225 109.884 108.800 -0.234 0.000 2.692 122 G HA2 -0.126 3.827 3.960 -0.012 0.000 0.686 122 G HA3 -0.126 3.827 3.960 -0.012 0.000 0.686 122 G C -0.104 174.614 174.900 -0.303 0.000 1.243 122 G CA -0.258 44.485 45.100 -0.594 0.000 0.782 122 G HN 0.843 nan 8.290 nan 0.000 0.625 123 S N -0.070 115.485 115.700 -0.241 0.000 2.713 123 S HA 0.604 5.067 4.470 -0.012 0.000 0.277 123 S C 1.207 175.835 174.600 0.047 0.000 1.168 123 S CA 0.336 58.501 58.200 -0.058 0.000 0.994 123 S CB 1.244 64.426 63.200 -0.030 0.000 1.054 123 S HN 0.789 nan 8.310 nan 0.000 0.555 124 H N 0.817 119.851 119.070 -0.061 0.000 2.321 124 H HA 0.020 4.569 4.556 -0.012 0.000 0.300 124 H C 1.969 177.311 175.328 0.023 0.000 1.087 124 H CA 2.147 58.103 56.048 -0.152 0.000 1.319 124 H CB -0.633 29.159 29.762 0.051 0.000 1.379 124 H HN 0.746 nan 8.280 nan 0.000 0.501 125 E N -0.300 120.034 120.200 0.223 0.000 2.085 125 E HA -0.205 4.138 4.350 -0.012 0.000 0.194 125 E C 2.065 178.719 176.600 0.091 0.000 0.994 125 E CA 1.180 57.683 56.400 0.171 0.000 0.801 125 E CB -0.527 29.250 29.700 0.129 0.000 0.743 125 E HN 0.582 nan 8.360 nan 0.000 0.453 126 Y N 0.517 120.743 120.300 -0.123 0.000 2.181 126 Y HA -0.238 4.304 4.550 -0.013 0.000 0.288 126 Y C 2.103 177.820 175.900 -0.305 0.000 1.146 126 Y CA 1.776 59.728 58.100 -0.247 0.000 1.164 126 Y CB 0.043 38.269 38.460 -0.389 0.000 0.982 126 Y HN 0.178 nan 8.280 nan 0.000 0.515 127 H N -0.700 118.342 119.070 -0.047 0.000 2.470 127 H HA 0.067 4.616 4.556 -0.011 0.000 0.289 127 H C 2.313 177.643 175.328 0.004 0.000 1.033 127 H CA 0.928 56.895 56.048 -0.135 0.000 1.331 127 H CB -0.447 29.071 29.762 -0.406 0.000 1.414 127 H HN 0.522 nan 8.280 nan 0.000 0.545 128 A N 1.399 124.336 122.820 0.196 0.000 1.902 128 A HA -0.174 4.139 4.320 -0.012 0.000 0.217 128 A C 2.280 179.893 177.584 0.047 0.000 1.181 128 A CA 1.502 53.618 52.037 0.132 0.000 0.623 128 A CB -0.350 18.748 19.000 0.164 0.000 0.818 128 A HN 0.415 nan 8.150 nan 0.000 0.443 129 E N -0.096 120.086 120.200 -0.030 0.000 2.118 129 E HA -0.142 4.201 4.350 -0.012 0.000 0.195 129 E C 2.309 178.843 176.600 -0.109 0.000 0.992 129 E CA 1.379 57.726 56.400 -0.088 0.000 0.804 129 E CB -0.162 29.434 29.700 -0.172 0.000 0.741 129 E HN 0.584 nan 8.360 nan 0.000 0.458 130 S N 0.706 116.311 115.700 -0.158 0.000 2.345 130 S HA -0.128 4.335 4.470 -0.012 0.000 0.220 130 S C 2.048 176.649 174.600 0.001 0.000 1.031 130 S CA 0.789 58.926 58.200 -0.106 0.000 0.996 130 S CB -0.189 62.953 63.200 -0.096 0.000 0.882 130 S HN 0.180 nan 8.310 nan 0.000 0.445 131 I N 1.860 122.462 120.570 0.054 0.000 2.118 131 I HA -0.294 3.869 4.170 -0.012 0.000 0.241 131 I C 2.692 178.847 176.117 0.064 0.000 1.070 131 I CA 1.324 62.673 61.300 0.083 0.000 1.327 131 I CB -0.508 37.564 38.000 0.120 0.000 1.034 131 I HN 0.276 nan 8.210 nan 0.000 0.405 132 A N 0.499 123.351 122.820 0.054 0.000 1.940 132 A HA -0.254 4.059 4.320 -0.012 0.000 0.219 132 A C 2.036 179.640 177.584 0.033 0.000 1.176 132 A CA 2.280 54.346 52.037 0.047 0.000 0.631 132 A CB -1.002 18.022 19.000 0.039 0.000 0.814 132 A HN 0.567 nan 8.150 nan 0.000 0.446 133 N N -0.465 118.244 118.700 0.014 0.000 2.207 133 N HA -0.060 4.673 4.740 -0.012 0.000 0.182 133 N C 1.650 177.181 175.510 0.034 0.000 1.020 133 N CA 1.074 54.131 53.050 0.012 0.000 0.858 133 N CB -0.172 38.306 38.487 -0.015 0.000 0.991 133 N HN 0.247 nan 8.380 nan 0.000 0.427 134 V N 1.940 121.878 119.914 0.040 0.000 2.231 134 V HA -0.288 3.825 4.120 -0.012 0.000 0.248 134 V C 2.259 178.400 176.094 0.079 0.000 1.054 134 V CA 1.758 64.093 62.300 0.058 0.000 1.015 134 V CB -0.550 31.307 31.823 0.057 0.000 0.638 134 V HN 0.277 nan 8.190 nan 0.000 0.444 135 R N -0.573 119.974 120.500 0.078 0.000 2.105 135 R HA -0.228 4.105 4.340 -0.012 0.000 0.239 135 R C 2.407 178.766 176.300 0.099 0.000 1.135 135 R CA 1.891 58.048 56.100 0.095 0.000 0.967 135 R CB -0.319 30.031 30.300 0.084 0.000 0.861 135 R HN 0.674 nan 8.270 nan 0.000 0.442 136 E N 0.324 120.568 120.200 0.073 0.000 2.028 136 E HA -0.185 4.158 4.350 -0.012 0.000 0.191 136 E C 1.971 178.617 176.600 0.076 0.000 0.988 136 E CA 1.152 57.588 56.400 0.060 0.000 0.799 136 E CB -0.047 29.674 29.700 0.034 0.000 0.755 136 E HN 0.365 nan 8.360 nan 0.000 0.447 137 A N 0.507 123.380 122.820 0.088 0.000 1.908 137 A HA -0.165 4.148 4.320 -0.012 0.000 0.218 137 A C 2.395 180.131 177.584 0.252 0.000 1.181 137 A CA 1.659 53.772 52.037 0.127 0.000 0.627 137 A CB -0.718 18.360 19.000 0.130 0.000 0.818 137 A HN 0.234 nan 8.150 nan 0.000 0.445 138 V N 0.294 120.347 119.914 0.231 0.000 2.358 138 V HA -0.167 3.945 4.120 -0.012 0.000 0.246 138 V C 2.162 178.503 176.094 0.412 0.000 1.047 138 V CA 1.943 64.414 62.300 0.285 0.000 1.035 138 V CB -0.732 31.190 31.823 0.166 0.000 0.658 138 V HN 0.500 nan 8.190 nan 0.000 0.452 139 E N 0.717 121.095 120.200 0.296 0.000 2.511 139 E HA -0.049 4.294 4.350 -0.012 0.000 0.196 139 E C 2.303 179.010 176.600 0.179 0.000 1.066 139 E CA 0.988 57.555 56.400 0.279 0.000 0.871 139 E CB -0.296 29.499 29.700 0.158 0.000 0.863 139 E HN 0.776 nan 8.360 nan 0.000 0.520 140 S N -0.445 115.307 115.700 0.088 0.000 2.515 140 S HA -0.051 4.412 4.470 -0.012 0.000 0.231 140 S C 1.251 175.711 174.600 -0.233 0.000 0.987 140 S CA 0.325 58.439 58.200 -0.143 0.000 0.936 140 S CB -0.394 62.613 63.200 -0.321 0.000 0.766 140 S HN 0.146 nan 8.310 nan 0.000 0.528 141 F N 0.934 120.968 119.950 0.140 0.000 2.639 141 F HA 0.596 5.117 4.527 -0.010 0.000 0.302 141 F C 1.984 177.939 175.800 0.260 0.000 1.097 141 F CA -0.208 57.889 58.000 0.162 0.000 1.294 141 F CB 0.008 39.090 39.000 0.136 0.000 1.027 141 F HN 0.265 nan 8.300 nan 0.000 0.550 142 A N 0.214 123.241 122.820 0.345 0.000 2.206 142 A HA 0.142 4.455 4.320 -0.012 0.000 0.211 142 A C 2.462 180.095 177.584 0.082 0.000 1.158 142 A CA 1.039 53.171 52.037 0.159 0.000 0.761 142 A CB -1.130 17.872 19.000 0.004 0.000 0.801 142 A HN 0.410 nan 8.150 nan 0.000 0.473 143 G N -0.847 108.010 108.800 0.094 0.000 2.516 143 G HA2 0.046 3.999 3.960 -0.012 0.000 0.221 143 G HA3 0.046 3.999 3.960 -0.012 0.000 0.221 143 G C 0.506 175.448 174.900 0.071 0.000 1.107 143 G CA 1.141 46.275 45.100 0.056 0.000 0.747 143 G HN 0.445 nan 8.290 nan 0.000 0.567 144 S N -0.156 115.615 115.700 0.119 0.000 2.571 144 S HA 0.382 4.845 4.470 -0.012 0.000 0.238 144 S C -2.047 172.653 174.600 0.167 0.000 1.153 144 S CA -0.724 57.548 58.200 0.119 0.000 1.141 144 S CB 2.403 65.671 63.200 0.113 0.000 1.133 144 S HN -0.092 nan 8.310 nan 0.000 0.464 145 P HA -0.058 nan 4.420 nan 0.000 0.218 145 P C 1.114 178.607 177.300 0.321 0.000 1.148 145 P CA 0.883 64.124 63.100 0.235 0.000 0.822 145 P CB 0.091 31.919 31.700 0.215 0.000 0.784 146 L N -1.409 119.925 121.223 0.185 0.000 2.376 146 L HA -0.051 4.281 4.340 -0.012 0.000 0.219 146 L C 2.290 179.152 176.870 -0.013 0.000 1.133 146 L CA 1.504 56.342 54.840 -0.004 0.000 0.816 146 L CB -0.555 41.479 42.059 -0.042 0.000 0.933 146 L HN 0.098 nan 8.230 nan 0.000 0.449 147 S N -1.633 114.113 115.700 0.078 0.000 2.549 147 S HA -0.003 4.460 4.470 -0.012 0.000 0.225 147 S C 0.649 175.313 174.600 0.107 0.000 1.039 147 S CA -0.570 57.660 58.200 0.050 0.000 0.942 147 S CB 0.001 63.227 63.200 0.043 0.000 0.881 147 S HN 0.285 nan 8.310 nan 0.000 0.503 148 Y N 3.910 124.256 120.300 0.076 0.000 2.881 148 Y HA 0.155 4.698 4.550 -0.011 0.000 0.335 148 Y C 0.122 176.062 175.900 0.067 0.000 1.263 148 Y CA 0.462 58.620 58.100 0.096 0.000 1.572 148 Y CB 0.216 38.760 38.460 0.141 0.000 1.237 148 Y HN 0.167 nan 8.280 nan 0.000 0.568 149 R N 8.273 128.429 120.500 -0.573 0.000 2.239 149 R HA 0.318 4.651 4.340 -0.012 0.000 0.332 149 R C -2.478 173.430 176.300 -0.653 0.000 0.988 149 R CA -1.898 53.931 56.100 -0.453 0.000 0.859 149 R CB 0.680 30.782 30.300 -0.330 0.000 1.148 149 R HN 0.490 nan 8.270 nan 0.000 0.482 150 P HA 0.015 nan 4.420 nan 0.000 0.269 150 P C -0.766 176.581 177.300 0.078 0.000 1.209 150 P CA -0.177 62.855 63.100 -0.114 0.000 0.776 150 P CB 0.819 32.586 31.700 0.112 0.000 0.876 151 V N 2.331 122.275 119.914 0.051 0.000 2.483 151 V HA 0.557 4.670 4.120 -0.012 0.000 0.297 151 V C 0.391 176.540 176.094 0.092 0.000 1.027 151 V CA -0.821 61.501 62.300 0.035 0.000 0.855 151 V CB 1.396 33.205 31.823 -0.023 0.000 0.995 151 V HN 0.714 nan 8.190 nan 0.000 0.424 152 A N 6.073 128.964 122.820 0.118 0.000 2.313 152 A HA 0.817 5.130 4.320 -0.012 0.000 0.261 152 A C -0.382 177.225 177.584 0.037 0.000 1.090 152 A CA -0.242 51.852 52.037 0.096 0.000 0.807 152 A CB 0.386 19.455 19.000 0.115 0.000 1.055 152 A HN 0.753 nan 8.150 nan 0.000 0.492 153 I N 0.418 120.996 120.570 0.013 0.000 2.478 153 I HA 0.478 4.641 4.170 -0.012 0.000 0.287 153 I C 0.015 176.084 176.117 -0.081 0.000 1.042 153 I CA -0.268 61.028 61.300 -0.006 0.000 1.067 153 I CB 1.877 39.898 38.000 0.035 0.000 1.233 153 I HN 0.675 nan 8.210 nan 0.000 0.431 154 A N 7.301 130.021 122.820 -0.166 0.000 2.287 154 A HA 0.611 4.924 4.320 -0.012 0.000 0.317 154 A C -0.833 176.583 177.584 -0.279 0.000 1.220 154 A CA -0.481 51.309 52.037 -0.411 0.000 0.835 154 A CB 1.102 19.552 19.000 -0.917 0.000 1.180 154 A HN 0.784 nan 8.150 nan 0.000 0.500 155 L N 3.047 124.136 121.223 -0.225 0.000 2.315 155 L HA 0.265 4.598 4.340 -0.012 0.000 0.283 155 L C -0.505 176.295 176.870 -0.117 0.000 1.089 155 L CA -0.363 54.405 54.840 -0.120 0.000 0.833 155 L CB 0.492 42.433 42.059 -0.197 0.000 1.170 155 L HN 0.676 nan 8.230 nan 0.000 0.442 156 D N 3.986 124.419 120.400 0.055 0.000 2.317 156 D HA 0.093 4.726 4.640 -0.012 0.000 0.234 156 D C -0.350 176.026 176.300 0.126 0.000 1.112 156 D CA -0.187 53.906 54.000 0.155 0.000 0.840 156 D CB 1.418 42.382 40.800 0.272 0.000 1.078 156 D HN 0.450 nan 8.370 nan 0.000 0.486 157 T N 3.159 117.755 114.554 0.071 0.000 2.930 157 T HA -0.018 4.325 4.350 -0.012 0.000 0.306 157 T C 1.345 176.108 174.700 0.105 0.000 1.045 157 T CA -0.052 62.072 62.100 0.039 0.000 1.134 157 T CB 1.159 70.036 68.868 0.016 0.000 0.961 157 T HN 0.430 nan 8.240 nan 0.000 0.545 158 K N 2.793 123.258 120.400 0.108 0.000 1.973 158 K HA 0.077 4.390 4.320 -0.012 0.000 0.210 158 K C 1.068 177.755 176.600 0.144 0.000 1.045 158 K CA 1.302 57.656 56.287 0.111 0.000 0.937 158 K CB -0.725 31.822 32.500 0.078 0.000 0.721 158 K HN 0.953 nan 8.250 nan 0.000 0.438 159 G N 0.253 109.117 108.800 0.106 0.000 2.760 159 G HA2 -0.172 3.781 3.960 -0.012 0.000 0.246 159 G HA3 -0.172 3.781 3.960 -0.012 0.000 0.246 159 G C -2.484 172.414 174.900 -0.004 0.000 1.359 159 G CA -0.239 44.937 45.100 0.128 0.000 0.861 159 G HN 0.276 nan 8.290 nan 0.000 0.541 160 P HA 0.169 nan 4.420 nan 0.000 0.237 160 P C 0.321 177.301 177.300 -0.534 0.000 1.701 160 P CA 0.433 63.327 63.100 -0.343 0.000 0.955 160 P CB -0.279 31.193 31.700 -0.381 0.000 1.937 161 E N 0.760 120.769 120.200 -0.319 0.000 2.392 161 E HA 0.323 4.666 4.350 -0.012 0.000 0.256 161 E C 0.187 176.647 176.600 -0.233 0.000 1.145 161 E CA -0.389 55.856 56.400 -0.258 0.000 0.929 161 E CB 0.727 30.390 29.700 -0.060 0.000 0.998 161 E HN 0.288 nan 8.360 nan 0.000 0.442 162 I N 1.584 122.058 120.570 -0.161 0.000 2.533 162 I HA 0.375 4.538 4.170 -0.012 0.000 0.290 162 I C -0.249 175.857 176.117 -0.017 0.000 1.056 162 I CA -0.577 60.669 61.300 -0.091 0.000 1.057 162 I CB 1.676 39.631 38.000 -0.075 0.000 1.240 162 I HN 0.233 nan 8.210 nan 0.000 0.423 163 R N 2.716 123.221 120.500 0.008 0.000 2.750 163 R HA 0.567 4.900 4.340 -0.012 0.000 0.281 163 R C -0.357 175.992 176.300 0.082 0.000 0.972 163 R CA -0.825 55.312 56.100 0.060 0.000 0.912 163 R CB 2.520 32.874 30.300 0.090 0.000 1.187 163 R HN 0.730 nan 8.270 nan 0.000 0.464 164 T N -1.096 113.528 114.554 0.115 0.000 2.726 164 T HA 0.317 4.660 4.350 -0.012 0.000 0.294 164 T C 0.909 175.788 174.700 0.300 0.000 1.013 164 T CA -0.527 61.676 62.100 0.171 0.000 0.996 164 T CB 0.867 69.818 68.868 0.139 0.000 1.016 164 T HN 0.609 nan 8.240 nan 0.000 0.529 165 G N -0.469 108.578 108.800 0.412 0.000 2.588 165 G HA2 0.528 4.480 3.960 -0.012 0.000 0.281 165 G HA3 0.528 4.480 3.960 -0.012 0.000 0.281 165 G C -0.131 174.868 174.900 0.164 0.000 1.236 165 G CA -1.091 44.238 45.100 0.382 0.000 0.969 165 G HN 0.749 nan 8.290 nan 0.000 0.504 173 S N -0.483 115.222 115.700 0.008 0.000 2.745 173 S HA 0.816 5.278 4.470 -0.012 0.000 0.292 173 S C -0.048 174.563 174.600 0.018 0.000 1.133 173 S CA -0.867 57.340 58.200 0.011 0.000 0.998 173 S CB 2.025 65.231 63.200 0.010 0.000 1.087 173 S HN 0.100 nan 8.310 nan 0.000 0.551 174 E N -0.174 120.038 120.200 0.019 0.000 2.291 174 E HA 0.498 4.841 4.350 -0.012 0.000 0.276 174 E C -1.551 175.064 176.600 0.025 0.000 0.896 174 E CA -0.609 55.806 56.400 0.024 0.000 0.774 174 E CB 2.233 31.946 29.700 0.022 0.000 1.227 174 E HN 0.378 nan 8.360 nan 0.000 0.413 175 V N 1.997 121.930 119.914 0.030 0.000 3.134 175 V HA 0.271 4.384 4.120 -0.012 0.000 0.313 175 V C -0.105 176.005 176.094 0.027 0.000 1.069 175 V CA -0.302 62.016 62.300 0.030 0.000 1.048 175 V CB 1.764 33.609 31.823 0.037 0.000 1.119 175 V HN 0.643 nan 8.190 nan 0.000 0.461 176 E N 2.660 122.874 120.200 0.024 0.000 2.182 176 E HA 0.289 4.631 4.350 -0.012 0.000 0.258 176 E C -1.491 175.120 176.600 0.018 0.000 0.879 176 E CA -0.600 55.812 56.400 0.020 0.000 0.754 176 E CB 1.359 31.070 29.700 0.017 0.000 1.162 176 E HN 0.401 nan 8.360 nan 0.000 0.419 177 L N 5.025 126.259 121.223 0.017 0.000 2.342 177 L HA 0.205 4.538 4.340 -0.012 0.000 0.285 177 L C 0.066 176.940 176.870 0.007 0.000 1.095 177 L CA -0.232 54.615 54.840 0.012 0.000 0.843 177 L CB 0.666 42.731 42.059 0.009 0.000 1.201 177 L HN 0.306 nan 8.230 nan 0.000 0.445 178 V N 4.665 124.583 119.914 0.005 0.000 2.470 178 V HA 0.049 4.162 4.120 -0.012 0.000 0.276 178 V C 0.980 177.073 176.094 -0.002 0.000 1.040 178 V CA -0.549 61.753 62.300 0.003 0.000 1.008 178 V CB 0.746 32.571 31.823 0.004 0.000 0.990 178 V HN 0.695 nan 8.190 nan 0.000 0.477 179 K N 3.651 124.050 120.400 -0.002 0.000 2.569 179 K HA 0.099 4.412 4.320 -0.012 0.000 0.280 179 K C 1.384 177.979 176.600 -0.008 0.000 0.984 179 K CA 1.176 57.459 56.287 -0.006 0.000 1.064 179 K CB -0.053 32.446 32.500 -0.003 0.000 0.866 179 K HN 1.089 nan 8.250 nan 0.000 0.492 180 G N 1.869 110.662 108.800 -0.012 0.000 2.304 180 G HA2 -0.355 3.598 3.960 -0.012 0.000 0.252 180 G HA3 -0.355 3.598 3.960 -0.012 0.000 0.252 180 G C 0.135 175.028 174.900 -0.012 0.000 1.014 180 G CA 0.634 45.727 45.100 -0.012 0.000 0.619 180 G HN 0.930 nan 8.290 nan 0.000 0.525 181 S N -0.133 115.560 115.700 -0.011 0.000 2.614 181 S HA 0.607 5.070 4.470 -0.012 0.000 0.265 181 S C 0.076 174.668 174.600 -0.014 0.000 1.303 181 S CA 0.110 58.304 58.200 -0.009 0.000 1.000 181 S CB 1.548 64.746 63.200 -0.005 0.000 0.935 181 S HN 0.410 nan 8.310 nan 0.000 0.551 182 Q N 0.660 120.451 119.800 -0.014 0.000 2.295 182 Q HA 0.548 4.881 4.340 -0.012 0.000 0.259 182 Q C -1.117 174.872 176.000 -0.018 0.000 0.976 182 Q CA -0.046 55.745 55.803 -0.019 0.000 0.923 182 Q CB 1.193 29.920 28.738 -0.018 0.000 1.185 182 Q HN 0.586 nan 8.270 nan 0.000 0.410 183 V N 4.162 124.061 119.914 -0.025 0.000 2.604 183 V HA 0.461 4.574 4.120 -0.012 0.000 0.305 183 V C -1.072 174.999 176.094 -0.039 0.000 1.043 183 V CA -1.011 61.274 62.300 -0.025 0.000 0.888 183 V CB 1.837 33.648 31.823 -0.020 0.000 0.995 183 V HN 0.631 nan 8.190 nan 0.000 0.429 184 L N 6.009 127.204 121.223 -0.047 0.000 2.296 184 L HA 0.718 5.051 4.340 -0.012 0.000 0.286 184 L C -0.602 176.223 176.870 -0.076 0.000 1.023 184 L CA 0.077 54.872 54.840 -0.075 0.000 0.812 184 L CB 1.750 43.746 42.059 -0.106 0.000 1.223 184 L HN 0.420 nan 8.230 nan 0.000 0.421 185 V N 4.391 124.253 119.914 -0.086 0.000 2.370 185 V HA 0.575 4.688 4.120 -0.012 0.000 0.279 185 V C 0.281 176.297 176.094 -0.129 0.000 1.029 185 V CA -0.067 62.177 62.300 -0.093 0.000 0.870 185 V CB 1.352 33.118 31.823 -0.096 0.000 0.984 185 V HN 0.960 nan 8.190 nan 0.000 0.451 186 T N 1.438 115.919 114.554 -0.122 0.000 2.912 186 T HA 0.625 4.968 4.350 -0.012 0.000 0.288 186 T C 0.140 174.682 174.700 -0.264 0.000 1.030 186 T CA -0.391 61.635 62.100 -0.124 0.000 1.020 186 T CB 1.878 70.701 68.868 -0.075 0.000 1.056 186 T HN 0.568 nan 8.240 nan 0.000 0.480 187 V N -1.930 117.861 119.914 -0.205 0.000 3.159 187 V HA 0.331 4.444 4.120 -0.012 0.000 0.333 187 V C 0.176 176.370 176.094 0.166 0.000 1.424 187 V CA -0.581 61.551 62.300 -0.281 0.000 1.125 187 V CB -0.420 31.225 31.823 -0.296 0.000 1.075 187 V HN 0.947 nan 8.190 nan 0.000 0.482 188 D N 2.350 122.930 120.400 0.300 0.000 2.371 188 D HA 0.234 4.867 4.640 -0.012 0.000 0.256 188 D C -1.410 175.195 176.300 0.508 0.000 1.193 188 D CA -1.879 52.332 54.000 0.352 0.000 0.881 188 D CB 2.048 43.030 40.800 0.303 0.000 1.143 188 D HN 0.121 nan 8.370 nan 0.000 0.473 189 P HA -0.108 nan 4.420 nan 0.000 0.218 189 P C 0.826 178.137 177.300 0.018 0.000 1.146 189 P CA 1.525 64.750 63.100 0.209 0.000 0.813 189 P CB 0.184 31.963 31.700 0.132 0.000 0.778 190 A N -1.822 121.032 122.820 0.057 0.000 1.970 190 A HA -0.043 4.270 4.320 -0.012 0.000 0.216 190 A C 1.581 179.038 177.584 -0.211 0.000 1.170 190 A CA 0.831 52.813 52.037 -0.091 0.000 0.645 190 A CB -1.460 17.482 19.000 -0.096 0.000 0.816 190 A HN 0.113 nan 8.150 nan 0.000 0.447 191 F N -0.234 119.663 119.950 -0.089 0.000 2.804 191 F HA 0.167 4.687 4.527 -0.012 0.000 0.303 191 F C 1.972 177.522 175.800 -0.416 0.000 1.154 191 F CA 0.279 58.220 58.000 -0.097 0.000 1.401 191 F CB -0.099 38.968 39.000 0.112 0.000 1.106 191 F HN 0.180 nan 8.300 nan 0.000 0.568 192 R N -0.439 119.628 120.500 -0.720 0.000 2.249 192 R HA -0.155 4.178 4.340 -0.012 0.000 0.230 192 R C 1.801 177.654 176.300 -0.745 0.000 1.121 192 R CA 1.753 56.965 56.100 -1.481 0.000 0.997 192 R CB -0.120 29.473 30.300 -1.179 0.000 0.867 192 R HN 0.222 nan 8.270 nan 0.000 0.465 193 T N -1.660 112.666 114.554 -0.380 0.000 3.041 193 T HA 0.217 4.559 4.350 -0.012 0.000 0.276 193 T C 0.437 175.080 174.700 -0.094 0.000 0.948 193 T CA -0.414 61.568 62.100 -0.197 0.000 0.885 193 T CB 0.233 68.996 68.868 -0.175 0.000 1.175 193 T HN 0.126 nan 8.240 nan 0.000 0.529 194 R N 1.861 122.310 120.500 -0.084 0.000 4.902 194 R HA 0.308 4.641 4.340 -0.012 0.000 0.201 194 R C 0.726 177.115 176.300 0.149 0.000 2.020 194 R CA -0.172 55.928 56.100 0.001 0.000 1.674 194 R CB -0.336 29.887 30.300 -0.128 0.000 1.349 194 R HN 0.317 nan 8.270 nan 0.000 0.813 195 G N 0.910 109.772 108.800 0.104 0.000 2.395 195 G HA2 0.259 4.212 3.960 -0.012 0.000 0.283 195 G HA3 0.259 4.212 3.960 -0.012 0.000 0.283 195 G C -0.480 174.479 174.900 0.098 0.000 1.178 195 G CA -0.406 44.775 45.100 0.134 0.000 0.837 195 G HN 0.470 nan 8.290 nan 0.000 0.518 196 N N -1.014 117.744 118.700 0.098 0.000 3.106 196 N HA 0.455 5.188 4.740 -0.012 0.000 0.253 196 N C 0.877 176.420 175.510 0.056 0.000 1.506 196 N CA -0.098 52.994 53.050 0.070 0.000 0.876 196 N CB 0.805 39.335 38.487 0.072 0.000 1.452 196 N HN 0.521 nan 8.380 nan 0.000 0.542 197 A N -0.441 122.405 122.820 0.042 0.000 2.032 197 A HA -0.141 4.172 4.320 -0.012 0.000 0.221 197 A C 0.614 178.214 177.584 0.026 0.000 1.165 197 A CA 1.471 53.527 52.037 0.031 0.000 0.645 197 A CB -0.761 18.254 19.000 0.025 0.000 0.807 197 A HN 0.657 nan 8.150 nan 0.000 0.453 198 N N -0.645 118.072 118.700 0.030 0.000 2.238 198 N HA 0.105 4.838 4.740 -0.012 0.000 0.235 198 N C -1.058 174.461 175.510 0.015 0.000 1.209 198 N CA 0.319 53.379 53.050 0.017 0.000 0.879 198 N CB 1.103 39.598 38.487 0.014 0.000 1.136 198 N HN 0.249 nan 8.380 nan 0.000 0.517 199 T N 0.392 114.968 114.554 0.036 0.000 3.293 199 T HA 0.235 4.578 4.350 -0.012 0.000 0.320 199 T C -0.466 174.282 174.700 0.080 0.000 0.995 199 T CA -0.653 61.469 62.100 0.037 0.000 1.041 199 T CB 2.173 71.073 68.868 0.054 0.000 1.058 199 T HN -0.022 nan 8.240 nan 0.000 0.453 200 V N 1.527 121.481 119.914 0.067 0.000 2.459 200 V HA 0.888 5.001 4.120 -0.012 0.000 0.295 200 V C -1.074 175.113 176.094 0.155 0.000 1.029 200 V CA -0.956 61.411 62.300 0.112 0.000 0.874 200 V CB 1.649 33.514 31.823 0.070 0.000 0.985 200 V HN 0.960 nan 8.190 nan 0.000 0.438 201 W N 4.901 126.221 121.300 0.033 0.000 2.551 201 W HA 0.766 5.420 4.660 -0.012 0.000 0.330 201 W C -1.138 175.404 176.519 0.039 0.000 1.063 201 W CA -0.577 56.792 57.345 0.039 0.000 1.222 201 W CB 1.800 31.309 29.460 0.083 0.000 1.349 201 W HN 0.709 nan 8.180 nan 0.000 0.536 202 V N 5.474 124.929 119.914 -0.766 0.000 3.001 202 V HA 0.247 4.360 4.120 -0.012 0.000 0.314 202 V C -0.095 175.192 176.094 -1.347 0.000 1.099 202 V CA -0.587 61.306 62.300 -0.678 0.000 0.989 202 V CB 2.347 33.972 31.823 -0.329 0.000 1.040 202 V HN 0.634 nan 8.190 nan 0.000 0.434 203 D N 1.625 121.625 120.400 -0.667 0.000 2.358 203 D HA 0.019 4.652 4.640 -0.012 0.000 0.224 203 D C -0.296 175.918 176.300 -0.143 0.000 1.123 203 D CA 0.103 53.845 54.000 -0.431 0.000 0.833 203 D CB -0.026 40.781 40.800 0.011 0.000 0.946 203 D HN 0.331 nan 8.370 nan 0.000 0.505 204 Y N 1.079 121.181 120.300 -0.330 0.000 2.805 204 Y HA 0.385 4.929 4.550 -0.011 0.000 0.339 204 Y C -2.063 173.716 175.900 -0.202 0.000 1.012 204 Y CA -3.199 54.778 58.100 -0.206 0.000 1.262 204 Y CB 1.504 39.863 38.460 -0.169 0.000 1.100 204 Y HN -0.244 nan 8.280 nan 0.000 0.559 205 P HA -0.223 nan 4.420 nan 0.000 0.218 205 P C 0.967 178.007 177.300 -0.434 0.000 1.152 205 P CA 1.728 64.662 63.100 -0.277 0.000 0.857 205 P CB 0.470 32.102 31.700 -0.112 0.000 0.787 206 N N -1.102 117.178 118.700 -0.701 0.000 2.550 206 N HA -0.036 4.697 4.740 -0.012 0.000 0.186 206 N C 1.611 176.602 175.510 -0.865 0.000 1.110 206 N CA 0.166 52.791 53.050 -0.707 0.000 0.912 206 N CB -0.789 37.408 38.487 -0.484 0.000 0.968 206 N HN 0.202 nan 8.380 nan 0.000 0.448 207 I N 0.860 120.775 120.570 -1.092 0.000 2.181 207 I HA -0.324 3.839 4.170 -0.012 0.000 0.247 207 I C 1.956 177.893 176.117 -0.301 0.000 1.081 207 I CA 1.253 62.220 61.300 -0.555 0.000 1.340 207 I CB 0.043 37.847 38.000 -0.326 0.000 1.036 207 I HN 0.033 nan 8.210 nan 0.000 0.417 208 V N -1.348 118.396 119.914 -0.282 0.000 2.626 208 V HA -0.212 3.901 4.120 -0.012 0.000 0.252 208 V C 2.485 178.493 176.094 -0.143 0.000 1.067 208 V CA 1.881 64.074 62.300 -0.179 0.000 1.081 208 V CB -0.983 30.746 31.823 -0.157 0.000 0.686 208 V HN 0.451 nan 8.190 nan 0.000 0.468 209 R N 0.109 120.508 120.500 -0.167 0.000 2.240 209 R HA 0.098 4.431 4.340 -0.012 0.000 0.203 209 R C 1.616 177.868 176.300 -0.080 0.000 1.011 209 R CA 1.353 57.385 56.100 -0.112 0.000 1.007 209 R CB 0.304 30.535 30.300 -0.116 0.000 0.911 209 R HN 0.606 nan 8.270 nan 0.000 0.468 210 V N -0.525 119.336 119.914 -0.088 0.000 3.570 210 V HA 0.157 4.270 4.120 -0.012 0.000 0.257 210 V C 0.489 176.575 176.094 -0.014 0.000 1.272 210 V CA -0.030 62.254 62.300 -0.026 0.000 1.079 210 V CB 1.319 33.165 31.823 0.038 0.000 0.829 210 V HN -0.141 nan 8.190 nan 0.000 0.454 211 V N 4.861 124.755 119.914 -0.033 0.000 2.320 211 V HA 0.367 4.480 4.120 -0.012 0.000 0.265 211 V C -1.909 174.167 176.094 -0.031 0.000 1.048 211 V CA -1.445 60.842 62.300 -0.022 0.000 0.865 211 V CB 0.704 32.512 31.823 -0.025 0.000 1.043 211 V HN 0.326 nan 8.190 nan 0.000 0.474 212 P HA 0.292 nan 4.420 nan 0.000 0.278 212 P C -0.181 177.104 177.300 -0.026 0.000 1.266 212 P CA -0.368 62.717 63.100 -0.025 0.000 0.807 212 P CB 0.990 32.679 31.700 -0.018 0.000 1.094 213 V N 0.218 120.117 119.914 -0.026 0.000 2.644 213 V HA 0.204 4.317 4.120 -0.012 0.000 0.305 213 V C 1.869 177.950 176.094 -0.022 0.000 1.053 213 V CA 1.658 63.942 62.300 -0.026 0.000 1.186 213 V CB -0.949 30.859 31.823 -0.024 0.000 0.895 213 V HN 1.105 nan 8.190 nan 0.000 0.490 214 G N 3.171 111.957 108.800 -0.024 0.000 2.179 214 G HA2 -0.149 3.804 3.960 -0.012 0.000 0.260 214 G HA3 -0.149 3.804 3.960 -0.012 0.000 0.260 214 G C 0.537 175.426 174.900 -0.019 0.000 0.977 214 G CA -0.033 45.054 45.100 -0.021 0.000 0.641 214 G HN 1.457 nan 8.290 nan 0.000 0.533 215 G N -0.526 108.262 108.800 -0.021 0.000 2.503 215 G HA2 0.555 4.508 3.960 -0.012 0.000 0.257 215 G HA3 0.555 4.508 3.960 -0.012 0.000 0.257 215 G C -0.000 174.884 174.900 -0.026 0.000 1.214 215 G CA -0.034 45.058 45.100 -0.014 0.000 0.839 215 G HN 0.536 nan 8.290 nan 0.000 0.559 216 R N 0.181 120.675 120.500 -0.009 0.000 2.540 216 R HA 0.604 4.937 4.340 -0.012 0.000 0.287 216 R C -0.586 175.692 176.300 -0.038 0.000 0.980 216 R CA -0.605 55.462 56.100 -0.054 0.000 0.966 216 R CB 0.983 31.275 30.300 -0.012 0.000 1.106 216 R HN 0.406 nan 8.270 nan 0.000 0.480 217 I N 4.427 124.913 120.570 -0.141 0.000 2.476 217 I HA 0.214 4.377 4.170 -0.012 0.000 0.281 217 I C -1.140 174.892 176.117 -0.142 0.000 1.040 217 I CA -0.664 60.597 61.300 -0.065 0.000 1.094 217 I CB 1.211 39.180 38.000 -0.051 0.000 1.219 217 I HN 0.572 nan 8.210 nan 0.000 0.450 218 Y N 6.316 126.625 120.300 0.014 0.000 2.304 218 Y HA 0.516 5.060 4.550 -0.009 0.000 0.328 218 Y C 0.286 176.201 175.900 0.025 0.000 1.123 218 Y CA -0.058 58.054 58.100 0.021 0.000 1.218 218 Y CB 1.101 39.578 38.460 0.028 0.000 1.207 218 Y HN 0.339 nan 8.280 nan 0.000 0.495 219 I N 2.547 123.205 120.570 0.146 0.000 2.545 219 I HA 0.207 4.370 4.170 -0.012 0.000 0.292 219 I C -0.991 175.197 176.117 0.117 0.000 1.040 219 I CA -1.006 60.361 61.300 0.110 0.000 1.068 219 I CB 1.898 39.935 38.000 0.063 0.000 1.251 219 I HN 0.614 nan 8.210 nan 0.000 0.424 220 D N 5.121 125.584 120.400 0.106 0.000 3.729 220 D HA -0.220 4.413 4.640 -0.012 0.000 0.242 220 D C 0.158 176.517 176.300 0.099 0.000 1.091 220 D CA 0.903 54.961 54.000 0.095 0.000 1.096 220 D CB -0.537 40.311 40.800 0.079 0.000 0.901 220 D HN 0.771 nan 8.370 nan 0.000 0.416 221 D N 1.779 122.237 120.400 0.096 0.000 2.837 221 D HA -0.180 4.453 4.640 -0.012 0.000 0.230 221 D C 1.188 177.539 176.300 0.085 0.000 1.152 221 D CA 2.800 56.846 54.000 0.078 0.000 0.736 221 D CB -1.342 39.498 40.800 0.066 0.000 1.084 221 D HN 1.442 nan 8.370 nan 0.000 0.429 222 G N -0.920 107.960 108.800 0.133 0.000 2.244 222 G HA2 -0.366 3.587 3.960 -0.012 0.000 0.274 222 G HA3 -0.366 3.587 3.960 -0.012 0.000 0.274 222 G C 1.327 176.387 174.900 0.267 0.000 1.002 222 G CA 0.827 46.071 45.100 0.240 0.000 0.740 222 G HN 0.559 nan 8.290 nan 0.000 0.516 223 L N -0.686 120.635 121.223 0.164 0.000 2.156 223 L HA 0.197 4.530 4.340 -0.012 0.000 0.208 223 L C 1.577 178.511 176.870 0.106 0.000 1.095 223 L CA 0.519 55.431 54.840 0.121 0.000 0.770 223 L CB -0.249 41.859 42.059 0.082 0.000 0.914 223 L HN 0.213 nan 8.230 nan 0.000 0.439 224 I N -0.450 120.179 120.570 0.098 0.000 2.488 224 I HA 0.226 4.389 4.170 -0.012 0.000 0.299 224 I C 0.243 176.346 176.117 -0.023 0.000 0.984 224 I CA 0.149 61.472 61.300 0.039 0.000 1.250 224 I CB 1.526 39.544 38.000 0.031 0.000 1.389 224 I HN -0.029 nan 8.210 nan 0.000 0.488 225 S N 7.010 122.635 115.700 -0.125 0.000 2.546 225 S HA 0.730 5.193 4.470 -0.012 0.000 0.272 225 S C -1.424 173.028 174.600 -0.247 0.000 1.140 225 S CA -0.732 57.257 58.200 -0.352 0.000 0.920 225 S CB 1.395 64.317 63.200 -0.462 0.000 1.083 225 S HN 0.480 nan 8.310 nan 0.000 0.476 226 L N 3.759 124.817 121.223 -0.274 0.000 2.409 226 L HA 0.621 4.954 4.340 -0.012 0.000 0.272 226 L C -1.063 175.722 176.870 -0.142 0.000 0.980 226 L CA -1.076 53.668 54.840 -0.159 0.000 0.826 226 L CB 2.268 44.259 42.059 -0.114 0.000 1.268 226 L HN 0.540 nan 8.230 nan 0.000 0.407 227 V N 3.655 123.509 119.914 -0.100 0.000 2.370 227 V HA 0.245 4.358 4.120 -0.012 0.000 0.279 227 V C 0.315 176.374 176.094 -0.058 0.000 1.029 227 V CA -0.731 61.523 62.300 -0.075 0.000 0.870 227 V CB 1.813 33.600 31.823 -0.060 0.000 0.984 227 V HN 0.418 nan 8.190 nan 0.000 0.451 228 V N 6.587 126.469 119.914 -0.053 0.000 2.446 228 V HA 0.054 4.167 4.120 -0.012 0.000 0.276 228 V C 1.143 177.213 176.094 -0.040 0.000 1.030 228 V CA 0.294 62.566 62.300 -0.047 0.000 1.033 228 V CB 0.689 32.484 31.823 -0.046 0.000 0.993 228 V HN 1.107 nan 8.190 nan 0.000 0.477 229 Q N 3.110 122.887 119.800 -0.038 0.000 2.217 229 Q HA 0.406 4.739 4.340 -0.012 0.000 0.217 229 Q C -0.040 175.941 176.000 -0.031 0.000 0.844 229 Q CA -0.285 55.499 55.803 -0.032 0.000 0.957 229 Q CB 0.943 29.663 28.738 -0.030 0.000 1.127 229 Q HN 0.423 nan 8.270 nan 0.000 0.503 230 K N 1.075 121.453 120.400 -0.035 0.000 2.592 230 K HA 0.259 4.572 4.320 -0.012 0.000 0.259 230 K C -2.039 174.537 176.600 -0.041 0.000 0.937 230 K CA -0.388 55.879 56.287 -0.034 0.000 0.874 230 K CB 1.947 34.428 32.500 -0.031 0.000 1.339 230 K HN 0.163 nan 8.250 nan 0.000 0.425 231 I N 3.115 123.661 120.570 -0.041 0.000 2.347 231 I HA 0.425 4.588 4.170 -0.012 0.000 0.283 231 I C 0.038 176.128 176.117 -0.044 0.000 1.058 231 I CA 0.138 61.410 61.300 -0.048 0.000 1.202 231 I CB 0.237 38.207 38.000 -0.050 0.000 1.386 231 I HN 0.604 nan 8.210 nan 0.000 0.475 232 G N 8.145 116.917 108.800 -0.047 0.000 2.521 232 G HA2 0.537 4.490 3.960 -0.012 0.000 0.323 232 G HA3 0.537 4.490 3.960 -0.012 0.000 0.323 232 G C -1.798 173.074 174.900 -0.046 0.000 1.211 232 G CA -0.903 44.172 45.100 -0.042 0.000 0.979 232 G HN 0.410 nan 8.290 nan 0.000 0.490 233 P HA -0.170 nan 4.420 nan 0.000 0.213 233 P C 1.000 178.274 177.300 -0.042 0.000 1.176 233 P CA 1.771 64.851 63.100 -0.034 0.000 0.919 233 P CB 0.129 31.816 31.700 -0.022 0.000 0.791 234 E N 0.012 120.185 120.200 -0.045 0.000 2.403 234 E HA 0.417 4.760 4.350 -0.012 0.000 0.187 234 E C 0.889 177.435 176.600 -0.091 0.000 1.073 234 E CA -0.175 56.192 56.400 -0.055 0.000 0.888 234 E CB -0.578 29.095 29.700 -0.046 0.000 1.035 234 E HN 0.378 nan 8.360 nan 0.000 0.471 235 G N -0.515 108.231 108.800 -0.089 0.000 2.356 235 G HA2 0.184 4.137 3.960 -0.012 0.000 0.288 235 G HA3 0.184 4.137 3.960 -0.012 0.000 0.288 235 G C -1.749 173.094 174.900 -0.094 0.000 1.302 235 G CA -0.951 44.086 45.100 -0.106 0.000 0.887 235 G HN 0.101 nan 8.290 nan 0.000 0.521 236 L N 0.894 122.058 121.223 -0.099 0.000 2.257 236 L HA 0.508 4.840 4.340 -0.012 0.000 0.290 236 L C 0.246 177.071 176.870 -0.075 0.000 1.044 236 L CA -0.942 53.848 54.840 -0.083 0.000 0.810 236 L CB 1.565 43.572 42.059 -0.086 0.000 1.193 236 L HN 0.319 nan 8.230 nan 0.000 0.425 237 V N 2.863 122.740 119.914 -0.063 0.000 2.389 237 V HA 0.310 4.423 4.120 -0.012 0.000 0.264 237 V C 0.605 176.669 176.094 -0.049 0.000 1.049 237 V CA -0.175 62.093 62.300 -0.054 0.000 0.932 237 V CB 0.865 32.661 31.823 -0.045 0.000 1.011 237 V HN 0.895 nan 8.190 nan 0.000 0.475 238 T N 2.375 116.900 114.554 -0.049 0.000 2.916 238 T HA 0.626 4.969 4.350 -0.012 0.000 0.292 238 T C -0.849 173.826 174.700 -0.042 0.000 1.064 238 T CA -0.798 61.273 62.100 -0.048 0.000 1.011 238 T CB 2.253 71.087 68.868 -0.056 0.000 1.152 238 T HN 0.566 nan 8.240 nan 0.000 0.510 239 Q N 1.786 121.560 119.800 -0.043 0.000 2.325 239 Q HA 0.544 4.877 4.340 -0.012 0.000 0.270 239 Q C -1.028 174.945 176.000 -0.045 0.000 1.020 239 Q CA -0.900 54.881 55.803 -0.038 0.000 0.785 239 Q CB 1.796 30.515 28.738 -0.032 0.000 1.259 239 Q HN 0.736 nan 8.270 nan 0.000 0.452 240 V N 4.304 124.195 119.914 -0.039 0.000 2.557 240 V HA -0.103 4.010 4.120 -0.012 0.000 0.301 240 V C 1.108 177.176 176.094 -0.043 0.000 1.026 240 V CA 0.934 63.208 62.300 -0.043 0.000 1.137 240 V CB 0.754 32.561 31.823 -0.027 0.000 0.917 240 V HN 0.960 nan 8.190 nan 0.000 0.484 241 E N 3.966 124.130 120.200 -0.060 0.000 2.206 241 E HA 0.057 4.400 4.350 -0.012 0.000 0.195 241 E C 0.384 176.962 176.600 -0.037 0.000 0.935 241 E CA 0.083 56.452 56.400 -0.052 0.000 0.875 241 E CB 0.460 30.113 29.700 -0.078 0.000 0.841 241 E HN 0.771 nan 8.360 nan 0.000 0.477 242 N N 0.725 119.398 118.700 -0.045 0.000 2.399 242 N HA 0.256 4.989 4.740 -0.012 0.000 0.280 242 N C -0.444 175.057 175.510 -0.014 0.000 1.008 242 N CA -0.157 52.883 53.050 -0.017 0.000 0.894 242 N CB 1.857 40.343 38.487 -0.001 0.000 1.273 242 N HN 0.135 nan 8.380 nan 0.000 0.486 243 G N -0.017 108.781 108.800 -0.002 0.000 2.535 243 G HA2 0.724 4.677 3.960 -0.012 0.000 0.282 243 G HA3 0.724 4.677 3.960 -0.012 0.000 0.282 243 G C -0.089 174.820 174.900 0.015 0.000 1.350 243 G CA -0.338 44.764 45.100 0.004 0.000 1.039 243 G HN 0.632 nan 8.290 nan 0.000 0.509 244 G N -2.968 105.843 108.800 0.018 0.000 2.358 244 G HA2 0.415 4.368 3.960 -0.012 0.000 0.301 244 G HA3 0.415 4.368 3.960 -0.012 0.000 0.301 244 G C -1.366 173.549 174.900 0.025 0.000 1.539 244 G CA -0.581 44.534 45.100 0.025 0.000 0.893 244 G HN 0.974 nan 8.290 nan 0.000 0.636 245 V N 1.523 121.453 119.914 0.027 0.000 2.381 245 V HA 0.329 4.441 4.120 -0.012 0.000 0.257 245 V C 0.617 176.730 176.094 0.032 0.000 1.057 245 V CA -0.156 62.160 62.300 0.027 0.000 1.013 245 V CB 0.552 32.389 31.823 0.024 0.000 1.069 245 V HN 0.728 nan 8.190 nan 0.000 0.484 246 L N 6.173 127.417 121.223 0.034 0.000 2.326 246 L HA 0.799 5.132 4.340 -0.012 0.000 0.278 246 L C 0.640 177.536 176.870 0.043 0.000 1.092 246 L CA 0.773 55.638 54.840 0.041 0.000 0.810 246 L CB 1.119 43.205 42.059 0.045 0.000 1.153 246 L HN 0.565 nan 8.230 nan 0.000 0.439 247 G N 2.367 111.195 108.800 0.047 0.000 2.990 247 G HA2 0.463 4.416 3.960 -0.012 0.000 0.208 247 G HA3 0.463 4.416 3.960 -0.012 0.000 0.208 247 G C -1.005 173.929 174.900 0.056 0.000 1.334 247 G CA -0.647 44.480 45.100 0.045 0.000 1.024 247 G HN 0.609 nan 8.290 nan 0.000 0.574 248 S N -0.241 115.489 115.700 0.051 0.000 2.562 248 S HA 0.400 4.863 4.470 -0.012 0.000 0.275 248 S C 0.282 174.931 174.600 0.081 0.000 1.281 248 S CA -0.404 57.833 58.200 0.062 0.000 1.045 248 S CB 0.680 63.906 63.200 0.043 0.000 0.962 248 S HN 0.512 nan 8.310 nan 0.000 0.503 249 R N 1.487 122.051 120.500 0.107 0.000 3.022 249 R HA -0.176 4.157 4.340 -0.012 0.000 0.248 249 R C -0.769 175.605 176.300 0.125 0.000 0.874 249 R CA 0.694 56.873 56.100 0.130 0.000 0.626 249 R CB -1.343 29.034 30.300 0.128 0.000 1.255 249 R HN 0.498 nan 8.270 nan 0.000 0.496 250 K N 0.051 120.519 120.400 0.114 0.000 2.208 250 K HA 0.387 4.700 4.320 -0.012 0.000 0.247 250 K C 0.675 177.335 176.600 0.100 0.000 0.953 250 K CA -0.331 56.019 56.287 0.106 0.000 0.837 250 K CB 1.731 34.285 32.500 0.091 0.000 1.131 250 K HN 0.303 nan 8.250 nan 0.000 0.431 251 G N 0.870 109.732 108.800 0.103 0.000 2.398 251 G HA2 0.307 4.260 3.960 -0.012 0.000 0.246 251 G HA3 0.307 4.260 3.960 -0.012 0.000 0.246 251 G C -0.521 174.432 174.900 0.087 0.000 1.289 251 G CA -0.308 44.848 45.100 0.093 0.000 0.869 251 G HN 0.254 nan 8.290 nan 0.000 0.543 252 V N 3.412 123.364 119.914 0.064 0.000 2.628 252 V HA 0.431 4.544 4.120 -0.012 0.000 0.306 252 V C -0.267 175.865 176.094 0.064 0.000 1.045 252 V CA -1.065 61.276 62.300 0.069 0.000 0.905 252 V CB 1.900 33.750 31.823 0.044 0.000 0.997 252 V HN 0.777 nan 8.190 nan 0.000 0.436 253 N N 4.250 123.019 118.700 0.115 0.000 2.258 253 N HA 0.590 5.323 4.740 -0.012 0.000 0.299 253 N C -1.345 174.253 175.510 0.148 0.000 1.047 253 N CA -0.536 52.579 53.050 0.109 0.000 0.814 253 N CB 2.838 41.389 38.487 0.107 0.000 1.413 253 N HN 0.467 nan 8.380 nan 0.000 0.478 254 L N 2.551 123.829 121.223 0.091 0.000 2.502 254 L HA 0.398 4.731 4.340 -0.012 0.000 0.247 254 L C -2.471 174.447 176.870 0.080 0.000 1.180 254 L CA -1.593 53.305 54.840 0.096 0.000 0.956 254 L CB 0.839 42.941 42.059 0.073 0.000 1.282 254 L HN 0.174 nan 8.230 nan 0.000 0.470 255 P HA 0.204 nan 4.420 nan 0.000 0.272 255 P C 1.109 178.438 177.300 0.047 0.000 1.230 255 P CA 0.355 63.492 63.100 0.062 0.000 0.788 255 P CB 1.064 32.800 31.700 0.060 0.000 0.949 256 G N 0.119 108.926 108.800 0.012 0.000 2.353 256 G HA2 -0.266 3.687 3.960 -0.012 0.000 0.258 256 G HA3 -0.266 3.687 3.960 -0.012 0.000 0.258 256 G C 0.446 175.351 174.900 0.009 0.000 1.013 256 G CA 0.322 45.420 45.100 -0.003 0.000 0.622 256 G HN 0.894 nan 8.290 nan 0.000 0.535 257 A N 0.647 123.482 122.820 0.025 0.000 2.309 257 A HA 0.658 4.971 4.320 -0.012 0.000 0.298 257 A C 0.622 178.223 177.584 0.029 0.000 1.165 257 A CA 0.510 52.564 52.037 0.029 0.000 0.821 257 A CB 0.448 19.473 19.000 0.042 0.000 1.102 257 A HN 0.989 nan 8.150 nan 0.000 0.500 258 Q N 2.481 122.298 119.800 0.029 0.000 2.389 258 Q HA 0.353 4.686 4.340 -0.012 0.000 0.244 258 Q C -1.343 174.680 176.000 0.037 0.000 1.056 258 Q CA -0.402 55.418 55.803 0.028 0.000 0.908 258 Q CB 0.619 29.371 28.738 0.024 0.000 1.273 258 Q HN 0.293 nan 8.270 nan 0.000 0.471 259 V N 5.373 125.296 119.914 0.016 0.000 2.381 259 V HA -0.067 4.046 4.120 -0.012 0.000 0.257 259 V C 1.090 177.173 176.094 -0.019 0.000 1.057 259 V CA 0.170 62.468 62.300 -0.003 0.000 1.013 259 V CB 0.373 32.114 31.823 -0.135 0.000 1.069 259 V HN 0.873 nan 8.190 nan 0.000 0.484 260 D N 4.055 124.483 120.400 0.047 0.000 2.392 260 D HA -0.111 4.522 4.640 -0.012 0.000 0.228 260 D C 0.721 177.021 176.300 -0.001 0.000 1.003 260 D CA -0.119 53.901 54.000 0.033 0.000 0.917 260 D CB 0.091 40.927 40.800 0.059 0.000 0.890 260 D HN 0.345 nan 8.370 nan 0.000 0.532 261 L N 2.343 123.518 121.223 -0.080 0.000 2.578 261 L HA 0.128 4.460 4.340 -0.012 0.000 0.279 261 L C -1.885 174.918 176.870 -0.112 0.000 1.227 261 L CA -0.970 53.772 54.840 -0.164 0.000 0.900 261 L CB -0.044 41.749 42.059 -0.442 0.000 1.144 261 L HN -0.049 nan 8.230 nan 0.000 0.496 262 P HA 0.129 nan 4.420 nan 0.000 0.272 262 P C 0.530 177.804 177.300 -0.044 0.000 1.223 262 P CA -0.218 62.858 63.100 -0.039 0.000 0.784 262 P CB 0.600 32.289 31.700 -0.019 0.000 0.923 263 G N 0.884 109.676 108.800 -0.015 0.000 2.443 263 G HA2 -0.031 3.921 3.960 -0.012 0.000 0.219 263 G HA3 -0.031 3.921 3.960 -0.012 0.000 0.219 263 G C 0.060 174.968 174.900 0.013 0.000 1.131 263 G CA 0.554 45.661 45.100 0.012 0.000 0.775 263 G HN 0.400 nan 8.290 nan 0.000 0.547 264 L N 1.645 122.868 121.223 0.002 0.000 2.415 264 L HA 0.420 4.753 4.340 -0.012 0.000 0.268 264 L C 0.313 177.183 176.870 0.000 0.000 0.984 264 L CA -0.572 54.270 54.840 0.003 0.000 0.853 264 L CB 1.833 43.893 42.059 0.002 0.000 1.215 264 L HN 0.139 nan 8.230 nan 0.000 0.419 265 S N 1.110 116.811 115.700 0.001 0.000 2.681 265 S HA 0.364 4.827 4.470 -0.012 0.000 0.270 265 S C 1.028 175.636 174.600 0.015 0.000 1.209 265 S CA -0.433 57.769 58.200 0.004 0.000 0.988 265 S CB 1.051 64.251 63.200 0.000 0.000 1.006 265 S HN 0.640 nan 8.310 nan 0.000 0.558 266 E N -0.062 120.150 120.200 0.019 0.000 2.070 266 E HA -0.259 4.084 4.350 -0.012 0.000 0.197 266 E C 2.088 178.711 176.600 0.037 0.000 1.004 266 E CA 1.611 58.027 56.400 0.027 0.000 0.805 266 E CB -0.176 29.541 29.700 0.028 0.000 0.744 266 E HN 0.700 nan 8.360 nan 0.000 0.451 267 Q N 0.990 120.813 119.800 0.038 0.000 2.050 267 Q HA -0.191 4.142 4.340 -0.012 0.000 0.202 267 Q C 1.541 177.578 176.000 0.061 0.000 0.980 267 Q CA 2.054 57.890 55.803 0.056 0.000 0.840 267 Q CB -0.156 28.614 28.738 0.053 0.000 0.898 267 Q HN 0.306 nan 8.270 nan 0.000 0.424 268 D N -0.685 119.736 120.400 0.035 0.000 2.126 268 D HA -0.188 4.444 4.640 -0.012 0.000 0.190 268 D C 1.920 178.219 176.300 -0.001 0.000 1.001 268 D CA 1.810 55.814 54.000 0.008 0.000 0.841 268 D CB -0.302 40.501 40.800 0.005 0.000 0.949 268 D HN 0.178 nan 8.370 nan 0.000 0.446 269 V N 1.319 121.241 119.914 0.014 0.000 2.282 269 V HA -0.290 3.823 4.120 -0.012 0.000 0.249 269 V C 2.631 178.750 176.094 0.042 0.000 1.057 269 V CA 1.766 64.076 62.300 0.016 0.000 1.032 269 V CB -0.454 31.381 31.823 0.020 0.000 0.645 269 V HN 0.153 nan 8.190 nan 0.000 0.447 270 R N -0.371 120.178 120.500 0.083 0.000 2.083 270 R HA -0.196 4.137 4.340 -0.012 0.000 0.237 270 R C 2.103 178.521 176.300 0.196 0.000 1.137 270 R CA 2.013 58.213 56.100 0.167 0.000 0.951 270 R CB -0.489 29.934 30.300 0.204 0.000 0.851 270 R HN 0.546 nan 8.270 nan 0.000 0.434 271 D N 0.455 120.920 120.400 0.108 0.000 2.117 271 D HA -0.143 4.490 4.640 -0.012 0.000 0.197 271 D C 1.948 178.111 176.300 -0.228 0.000 0.987 271 D CA 1.033 54.960 54.000 -0.122 0.000 0.829 271 D CB -0.171 40.467 40.800 -0.270 0.000 0.961 271 D HN 0.177 nan 8.370 nan 0.000 0.460 272 L N 0.516 121.661 121.223 -0.129 0.000 2.017 272 L HA -0.138 4.195 4.340 -0.012 0.000 0.208 272 L C 2.483 179.332 176.870 -0.035 0.000 1.073 272 L CA 0.936 55.712 54.840 -0.108 0.000 0.745 272 L CB -0.297 41.715 42.059 -0.078 0.000 0.894 272 L HN -0.064 nan 8.230 nan 0.000 0.432 273 R N -0.181 120.328 120.500 0.015 0.000 2.117 273 R HA -0.223 4.110 4.340 -0.012 0.000 0.243 273 R C 2.139 178.477 176.300 0.063 0.000 1.143 273 R CA 1.608 57.730 56.100 0.036 0.000 0.968 273 R CB -1.505 28.832 30.300 0.062 0.000 0.863 273 R HN 0.314 nan 8.270 nan 0.000 0.444 274 F N 1.312 121.221 119.950 -0.067 0.000 2.095 274 F HA -0.158 4.361 4.527 -0.013 0.000 0.298 274 F C 2.342 178.149 175.800 0.012 0.000 1.104 274 F CA 2.006 59.973 58.000 -0.056 0.000 1.232 274 F CB -0.660 38.134 39.000 -0.343 0.000 0.987 274 F HN 0.137 nan 8.300 nan 0.000 0.475 275 G N -0.105 108.786 108.800 0.153 0.000 2.442 275 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.219 275 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.219 275 G C 1.681 176.570 174.900 -0.019 0.000 1.141 275 G CA 1.249 46.384 45.100 0.057 0.000 0.763 275 G HN 0.371 nan 8.290 nan 0.000 0.554 276 V N 0.835 120.724 119.914 -0.041 0.000 2.261 276 V HA -0.186 3.927 4.120 -0.012 0.000 0.246 276 V C 2.651 178.687 176.094 -0.096 0.000 1.047 276 V CA 2.259 64.523 62.300 -0.060 0.000 1.015 276 V CB -0.650 31.139 31.823 -0.056 0.000 0.642 276 V HN 0.478 nan 8.190 nan 0.000 0.446 277 E N -0.768 119.345 120.200 -0.145 0.000 2.160 277 E HA -0.202 4.141 4.350 -0.012 0.000 0.195 277 E C 1.768 178.117 176.600 -0.419 0.000 0.991 277 E CA 1.219 57.457 56.400 -0.270 0.000 0.810 277 E CB -0.156 29.350 29.700 -0.324 0.000 0.742 277 E HN 0.723 nan 8.360 nan 0.000 0.466 278 H N -0.955 117.930 119.070 -0.309 0.000 2.549 278 H HA 0.172 4.721 4.556 -0.012 0.000 0.279 278 H C 0.890 176.147 175.328 -0.119 0.000 1.018 278 H CA 0.490 56.388 56.048 -0.251 0.000 1.175 278 H CB 0.992 30.529 29.762 -0.375 0.000 1.485 278 H HN 0.254 nan 8.280 nan 0.000 0.543 279 G N 2.258 111.041 108.800 -0.028 0.000 2.246 279 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.273 279 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.273 279 G C 0.654 175.563 174.900 0.015 0.000 1.055 279 G CA 0.448 45.541 45.100 -0.012 0.000 0.851 279 G HN 0.385 nan 8.290 nan 0.000 0.500 280 V N -3.213 116.713 119.914 0.020 0.000 3.139 280 V HA 0.488 4.601 4.120 -0.012 0.000 0.307 280 V C 1.088 177.174 176.094 -0.014 0.000 1.095 280 V CA 1.056 63.362 62.300 0.011 0.000 1.160 280 V CB 0.928 32.751 31.823 0.000 0.000 1.003 280 V HN 0.163 nan 8.190 nan 0.000 0.489 281 D N 1.412 121.797 120.400 -0.026 0.000 2.380 281 D HA 0.393 5.026 4.640 -0.012 0.000 0.212 281 D C 0.105 176.376 176.300 -0.049 0.000 1.021 281 D CA 0.674 54.661 54.000 -0.022 0.000 0.884 281 D CB 0.301 41.100 40.800 -0.001 0.000 1.001 281 D HN 0.618 nan 8.370 nan 0.000 0.506 282 I N 0.321 120.828 120.570 -0.106 0.000 2.692 282 I HA 0.245 4.408 4.170 -0.012 0.000 0.293 282 I C -1.305 174.676 176.117 -0.226 0.000 1.200 282 I CA -1.013 60.197 61.300 -0.150 0.000 1.036 282 I CB 3.177 41.047 38.000 -0.216 0.000 1.258 282 I HN -0.398 nan 8.210 nan 0.000 0.421 283 V N 5.483 125.313 119.914 -0.140 0.000 2.357 283 V HA 0.379 4.492 4.120 -0.012 0.000 0.284 283 V C -0.678 175.432 176.094 0.027 0.000 1.018 283 V CA -0.467 61.765 62.300 -0.115 0.000 0.841 283 V CB 1.196 32.983 31.823 -0.061 0.000 0.991 283 V HN 0.329 nan 8.190 nan 0.000 0.437 284 F N 3.862 123.802 119.950 -0.017 0.000 2.404 284 F HA 0.550 5.072 4.527 -0.008 0.000 0.359 284 F C 0.839 176.621 175.800 -0.030 0.000 1.134 284 F CA -1.290 56.698 58.000 -0.020 0.000 1.160 284 F CB 0.673 39.668 39.000 -0.009 0.000 1.186 284 F HN 0.517 nan 8.300 nan 0.000 0.526 285 A N 3.235 126.141 122.820 0.142 0.000 2.310 285 A HA 0.511 4.824 4.320 -0.012 0.000 0.300 285 A C 0.478 178.081 177.584 0.033 0.000 1.269 285 A CA -0.396 51.680 52.037 0.064 0.000 0.909 285 A CB -0.072 18.950 19.000 0.036 0.000 1.144 285 A HN 0.612 nan 8.150 nan 0.000 0.540 286 S N 1.226 116.951 115.700 0.040 0.000 2.579 286 S HA 0.382 4.845 4.470 -0.012 0.000 0.275 286 S C 0.073 174.715 174.600 0.071 0.000 1.345 286 S CA -0.038 58.151 58.200 -0.020 0.000 1.031 286 S CB -0.301 62.963 63.200 0.107 0.000 0.892 286 S HN 0.763 nan 8.310 nan 0.000 0.529 287 F N -0.611 119.337 119.950 -0.003 0.000 3.048 287 F HA -0.162 4.360 4.527 -0.007 0.000 0.269 287 F C 0.258 176.051 175.800 -0.011 0.000 0.960 287 F CA -0.220 57.774 58.000 -0.011 0.000 0.909 287 F CB -2.029 36.957 39.000 -0.023 0.000 0.837 287 F HN 0.201 nan 8.300 nan 0.000 0.768 288 V N 1.641 121.590 119.914 0.059 0.000 2.415 288 V HA 0.059 4.172 4.120 -0.012 0.000 0.267 288 V C 1.345 177.462 176.094 0.038 0.000 1.042 288 V CA 0.415 62.737 62.300 0.038 0.000 1.000 288 V CB 0.966 32.787 31.823 -0.003 0.000 1.015 288 V HN 0.451 nan 8.190 nan 0.000 0.478 289 R N 4.028 124.556 120.500 0.046 0.000 2.335 289 R HA 0.335 4.668 4.340 -0.012 0.000 0.210 289 R C 0.154 176.465 176.300 0.018 0.000 0.892 289 R CA -0.179 55.946 56.100 0.042 0.000 1.048 289 R CB 0.280 30.615 30.300 0.058 0.000 1.067 289 R HN 0.701 nan 8.270 nan 0.000 0.524 290 K N -1.479 118.923 120.400 0.003 0.000 2.642 290 K HA 0.547 4.860 4.320 -0.012 0.000 0.290 290 K C -0.064 176.524 176.600 -0.021 0.000 1.006 290 K CA -0.339 55.942 56.287 -0.009 0.000 0.869 290 K CB 1.040 33.541 32.500 0.001 0.000 1.499 290 K HN -0.165 nan 8.250 nan 0.000 0.403 291 A N 1.179 123.981 122.820 -0.030 0.000 1.927 291 A HA -0.256 4.057 4.320 -0.012 0.000 0.220 291 A C 2.172 179.742 177.584 -0.023 0.000 1.185 291 A CA 2.785 54.801 52.037 -0.035 0.000 0.639 291 A CB -1.278 17.700 19.000 -0.035 0.000 0.820 291 A HN 0.916 nan 8.150 nan 0.000 0.451 292 S N -0.167 115.525 115.700 -0.014 0.000 2.442 292 S HA -0.199 4.264 4.470 -0.012 0.000 0.236 292 S C 1.350 175.946 174.600 -0.007 0.000 1.007 292 S CA 1.528 59.722 58.200 -0.009 0.000 0.965 292 S CB -0.547 62.650 63.200 -0.004 0.000 0.773 292 S HN 0.526 nan 8.310 nan 0.000 0.504 293 D N 1.361 121.758 120.400 -0.005 0.000 2.117 293 D HA -0.080 4.553 4.640 -0.012 0.000 0.197 293 D C 2.167 178.464 176.300 -0.005 0.000 0.987 293 D CA 1.443 55.444 54.000 0.000 0.000 0.829 293 D CB -0.662 40.144 40.800 0.009 0.000 0.961 293 D HN 0.438 nan 8.370 nan 0.000 0.460 294 V N 0.375 120.281 119.914 -0.014 0.000 2.591 294 V HA -0.023 4.090 4.120 -0.012 0.000 0.249 294 V C 2.091 178.174 176.094 -0.018 0.000 1.053 294 V CA 1.797 64.087 62.300 -0.017 0.000 1.068 294 V CB -0.303 31.504 31.823 -0.026 0.000 0.689 294 V HN 0.127 nan 8.190 nan 0.000 0.462 295 A N 0.733 123.543 122.820 -0.016 0.000 1.892 295 A HA -0.124 4.189 4.320 -0.012 0.000 0.218 295 A C 2.556 180.130 177.584 -0.016 0.000 1.188 295 A CA 2.753 54.782 52.037 -0.014 0.000 0.631 295 A CB -1.351 17.642 19.000 -0.010 0.000 0.822 295 A HN 1.036 nan 8.150 nan 0.000 0.447 296 A N -0.629 122.183 122.820 -0.012 0.000 1.865 296 A HA -0.068 4.245 4.320 -0.012 0.000 0.217 296 A C 2.253 179.826 177.584 -0.019 0.000 1.191 296 A CA 2.037 54.067 52.037 -0.012 0.000 0.623 296 A CB -1.186 17.810 19.000 -0.006 0.000 0.826 296 A HN 0.497 nan 8.150 nan 0.000 0.444 297 V N -0.229 119.673 119.914 -0.018 0.000 2.282 297 V HA -0.329 3.784 4.120 -0.012 0.000 0.249 297 V C 2.650 178.719 176.094 -0.041 0.000 1.057 297 V CA 2.545 64.829 62.300 -0.026 0.000 1.032 297 V CB -0.834 30.977 31.823 -0.021 0.000 0.645 297 V HN 0.603 nan 8.190 nan 0.000 0.447 298 R N -0.280 120.194 120.500 -0.042 0.000 2.083 298 R HA -0.189 4.144 4.340 -0.012 0.000 0.237 298 R C 2.392 178.643 176.300 -0.081 0.000 1.137 298 R CA 1.770 57.831 56.100 -0.064 0.000 0.951 298 R CB -0.639 29.633 30.300 -0.046 0.000 0.851 298 R HN 0.540 nan 8.270 nan 0.000 0.434 299 A N 0.445 123.232 122.820 -0.054 0.000 1.883 299 A HA -0.189 4.124 4.320 -0.012 0.000 0.217 299 A C 2.335 179.889 177.584 -0.051 0.000 1.186 299 A CA 1.960 53.968 52.037 -0.049 0.000 0.624 299 A CB -1.000 17.984 19.000 -0.027 0.000 0.822 299 A HN 0.513 nan 8.150 nan 0.000 0.444 300 A N -0.953 121.842 122.820 -0.041 0.000 1.902 300 A HA -0.051 4.262 4.320 -0.012 0.000 0.217 300 A C 2.053 179.607 177.584 -0.049 0.000 1.181 300 A CA 1.721 53.737 52.037 -0.035 0.000 0.623 300 A CB -0.600 18.383 19.000 -0.028 0.000 0.818 300 A HN 0.480 nan 8.150 nan 0.000 0.443 301 L N -1.049 120.134 121.223 -0.068 0.000 2.187 301 L HA 0.089 4.421 4.340 -0.012 0.000 0.213 301 L C 1.500 178.311 176.870 -0.098 0.000 1.100 301 L CA 1.392 56.182 54.840 -0.083 0.000 0.765 301 L CB -1.162 40.838 42.059 -0.098 0.000 0.904 301 L HN 0.779 nan 8.230 nan 0.000 0.437 302 G N -1.845 106.889 108.800 -0.110 0.000 2.804 302 G HA2 -0.263 3.690 3.960 -0.012 0.000 0.230 302 G HA3 -0.263 3.690 3.960 -0.012 0.000 0.230 302 G C -1.761 173.035 174.900 -0.173 0.000 1.386 302 G CA -0.197 44.837 45.100 -0.109 0.000 0.875 302 G HN 0.164 nan 8.290 nan 0.000 0.557 303 P HA 0.089 nan 4.420 nan 0.000 0.222 303 P C 1.382 178.665 177.300 -0.029 0.000 1.153 303 P CA 1.389 64.438 63.100 -0.084 0.000 0.798 303 P CB 0.063 31.772 31.700 0.015 0.000 0.796 304 E N -0.296 119.883 120.200 -0.035 0.000 2.510 304 E HA -0.004 4.339 4.350 -0.012 0.000 0.202 304 E C 1.131 177.716 176.600 -0.026 0.000 1.072 304 E CA 1.003 57.391 56.400 -0.019 0.000 0.883 304 E CB -0.546 29.135 29.700 -0.031 0.000 0.818 304 E HN 0.298 nan 8.360 nan 0.000 0.548 305 G N -0.077 108.685 108.800 -0.064 0.000 4.803 305 G HA2 0.132 4.085 3.960 -0.012 0.000 0.266 305 G HA3 0.132 4.085 3.960 -0.012 0.000 0.266 305 G C 0.142 174.990 174.900 -0.085 0.000 1.111 305 G CA -0.490 44.571 45.100 -0.065 0.000 0.874 305 G HN 0.136 nan 8.290 nan 0.000 0.555 306 H N -0.055 119.004 119.070 -0.017 0.000 2.457 306 H HA -0.001 4.548 4.556 -0.013 0.000 0.294 306 H C 2.660 177.979 175.328 -0.015 0.000 1.064 306 H CA 1.635 57.673 56.048 -0.016 0.000 1.330 306 H CB 0.586 30.339 29.762 -0.015 0.000 1.395 306 H HN 0.425 nan 8.280 nan 0.000 0.541 307 G N 0.648 109.513 108.800 0.108 0.000 2.443 307 G HA2 -0.123 3.829 3.960 -0.012 0.000 0.219 307 G HA3 -0.123 3.829 3.960 -0.012 0.000 0.219 307 G C 0.662 175.581 174.900 0.032 0.000 1.131 307 G CA 0.029 45.164 45.100 0.059 0.000 0.775 307 G HN 0.239 nan 8.290 nan 0.000 0.547 308 I N 1.819 122.398 120.570 0.015 0.000 2.587 308 I HA 0.061 4.224 4.170 -0.012 0.000 0.284 308 I C -0.042 176.075 176.117 -0.001 0.000 1.134 308 I CA -0.281 61.016 61.300 -0.006 0.000 1.410 308 I CB 0.748 38.730 38.000 -0.029 0.000 1.392 308 I HN -0.056 nan 8.210 nan 0.000 0.545 309 K N 7.566 127.966 120.400 0.000 0.000 2.298 309 K HA 0.425 4.738 4.320 -0.012 0.000 0.280 309 K C -0.275 176.332 176.600 0.012 0.000 1.032 309 K CA -0.198 56.096 56.287 0.011 0.000 0.958 309 K CB 1.167 33.680 32.500 0.022 0.000 0.978 309 K HN 0.501 nan 8.250 nan 0.000 0.472 310 I N 4.769 125.352 120.570 0.021 0.000 2.339 310 I HA 0.216 4.379 4.170 -0.012 0.000 0.290 310 I C -0.236 175.915 176.117 0.057 0.000 0.994 310 I CA -0.823 60.494 61.300 0.028 0.000 1.191 310 I CB 1.111 39.115 38.000 0.006 0.000 1.343 310 I HN 0.209 nan 8.210 nan 0.000 0.458 311 I N 5.390 126.033 120.570 0.123 0.000 2.359 311 I HA 0.197 4.360 4.170 -0.012 0.000 0.284 311 I C 0.298 176.468 176.117 0.088 0.000 1.018 311 I CA -0.339 61.047 61.300 0.143 0.000 1.173 311 I CB 1.205 39.408 38.000 0.339 0.000 1.326 311 I HN 0.431 nan 8.210 nan 0.000 0.462 312 S N 6.904 122.612 115.700 0.014 0.000 2.481 312 S HA 0.284 4.747 4.470 -0.012 0.000 0.276 312 S C 0.254 174.830 174.600 -0.040 0.000 1.247 312 S CA -0.707 57.484 58.200 -0.015 0.000 1.053 312 S CB 0.555 63.727 63.200 -0.048 0.000 0.925 312 S HN 0.361 nan 8.310 nan 0.000 0.491 313 K N 2.698 123.062 120.400 -0.060 0.000 2.234 313 K HA 0.350 4.663 4.320 -0.012 0.000 0.282 313 K C -0.635 175.899 176.600 -0.110 0.000 1.039 313 K CA -0.503 55.713 56.287 -0.118 0.000 0.928 313 K CB 0.651 33.045 32.500 -0.175 0.000 1.039 313 K HN 0.419 nan 8.250 nan 0.000 0.470 314 I N 3.410 123.929 120.570 -0.085 0.000 2.330 314 I HA 0.109 4.272 4.170 -0.012 0.000 0.286 314 I C 0.602 176.663 176.117 -0.095 0.000 1.025 314 I CA 0.166 61.440 61.300 -0.043 0.000 1.197 314 I CB 0.839 38.869 38.000 0.051 0.000 1.358 314 I HN 0.766 nan 8.210 nan 0.000 0.467 315 E N 4.207 124.336 120.200 -0.118 0.000 2.601 315 E HA 0.082 4.425 4.350 -0.012 0.000 0.219 315 E C -0.417 176.182 176.600 -0.001 0.000 0.964 315 E CA -0.077 56.228 56.400 -0.158 0.000 1.050 315 E CB 0.769 30.155 29.700 -0.522 0.000 1.068 315 E HN 0.786 nan 8.360 nan 0.000 0.496 316 N N -1.838 116.888 118.700 0.044 0.000 3.106 316 N HA 0.001 4.734 4.740 -0.012 0.000 0.253 316 N C 0.319 175.883 175.510 0.089 0.000 1.506 316 N CA -0.653 52.456 53.050 0.097 0.000 0.876 316 N CB 0.416 39.000 38.487 0.162 0.000 1.452 316 N HN -0.221 nan 8.380 nan 0.000 0.542 317 H N -0.242 118.842 119.070 0.024 0.000 2.321 317 H HA -0.114 4.438 4.556 -0.007 0.000 0.300 317 H C 1.130 176.471 175.328 0.022 0.000 1.087 317 H CA 2.523 58.578 56.048 0.011 0.000 1.319 317 H CB 0.243 30.009 29.762 0.007 0.000 1.379 317 H HN 0.829 nan 8.280 nan 0.000 0.501 318 E N -0.170 120.114 120.200 0.140 0.000 2.077 318 E HA -0.119 4.224 4.350 -0.012 0.000 0.193 318 E C 2.481 179.091 176.600 0.017 0.000 0.989 318 E CA 1.127 57.574 56.400 0.078 0.000 0.800 318 E CB -0.446 29.311 29.700 0.095 0.000 0.746 318 E HN 0.550 nan 8.360 nan 0.000 0.452 319 G N 0.516 109.337 108.800 0.035 0.000 2.469 319 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.219 319 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.219 319 G C 1.659 176.583 174.900 0.041 0.000 1.150 319 G CA 1.075 46.197 45.100 0.036 0.000 0.763 319 G HN 0.264 nan 8.290 nan 0.000 0.561 320 V N 0.589 120.486 119.914 -0.028 0.000 2.358 320 V HA -0.098 4.015 4.120 -0.012 0.000 0.246 320 V C 2.806 178.858 176.094 -0.070 0.000 1.047 320 V CA 1.777 64.038 62.300 -0.065 0.000 1.035 320 V CB -0.243 31.474 31.823 -0.175 0.000 0.658 320 V HN 0.215 nan 8.190 nan 0.000 0.452 321 K N 0.292 120.602 120.400 -0.150 0.000 2.211 321 K HA -0.013 4.300 4.320 -0.012 0.000 0.203 321 K C 1.686 178.284 176.600 -0.004 0.000 1.050 321 K CA 0.991 57.213 56.287 -0.108 0.000 0.945 321 K CB -0.140 32.277 32.500 -0.138 0.000 0.732 321 K HN 0.441 nan 8.250 nan 0.000 0.451 322 R N -0.550 119.965 120.500 0.025 0.000 2.586 322 R HA 0.121 4.453 4.340 -0.012 0.000 0.336 322 R C 1.262 177.585 176.300 0.039 0.000 1.060 322 R CA -0.326 55.791 56.100 0.027 0.000 1.079 322 R CB -0.123 30.181 30.300 0.008 0.000 1.317 322 R HN 0.028 nan 8.270 nan 0.000 0.568 323 F N 2.231 122.147 119.950 -0.057 0.000 2.091 323 F HA -0.285 4.229 4.527 -0.022 0.000 0.299 323 F C 1.584 177.359 175.800 -0.041 0.000 1.103 323 F CA 1.897 59.865 58.000 -0.053 0.000 1.228 323 F CB 0.178 39.138 39.000 -0.066 0.000 0.984 323 F HN 0.018 nan 8.300 nan 0.000 0.477 324 D N 0.306 120.768 120.400 0.104 0.000 2.123 324 D HA -0.250 4.383 4.640 -0.012 0.000 0.196 324 D C 2.195 178.422 176.300 -0.121 0.000 0.992 324 D CA 1.816 55.819 54.000 0.005 0.000 0.833 324 D CB -0.572 40.270 40.800 0.069 0.000 0.954 324 D HN 0.709 nan 8.370 nan 0.000 0.455 325 E N 0.626 120.772 120.200 -0.090 0.000 2.106 325 E HA -0.134 4.209 4.350 -0.012 0.000 0.192 325 E C 2.279 178.796 176.600 -0.139 0.000 0.984 325 E CA 0.659 57.007 56.400 -0.087 0.000 0.806 325 E CB -0.446 29.225 29.700 -0.048 0.000 0.750 325 E HN 0.251 nan 8.360 nan 0.000 0.458 326 I N 1.260 121.711 120.570 -0.198 0.000 2.286 326 I HA -0.239 3.924 4.170 -0.012 0.000 0.248 326 I C 2.676 178.609 176.117 -0.307 0.000 1.115 326 I CA 0.855 62.017 61.300 -0.231 0.000 1.392 326 I CB -0.224 37.633 38.000 -0.237 0.000 1.065 326 I HN 0.230 nan 8.210 nan 0.000 0.418 327 L N 0.535 121.466 121.223 -0.486 0.000 2.027 327 L HA -0.226 4.107 4.340 -0.012 0.000 0.206 327 L C 2.546 179.290 176.870 -0.210 0.000 1.074 327 L CA 1.657 56.238 54.840 -0.430 0.000 0.745 327 L CB -0.329 41.418 42.059 -0.521 0.000 0.898 327 L HN 0.308 nan 8.230 nan 0.000 0.433 328 E N -0.918 119.182 120.200 -0.166 0.000 2.209 328 E HA -0.217 4.125 4.350 -0.012 0.000 0.196 328 E C 1.883 178.437 176.600 -0.076 0.000 0.993 328 E CA 1.103 57.447 56.400 -0.094 0.000 0.819 328 E CB 0.246 29.903 29.700 -0.072 0.000 0.745 328 E HN 0.321 nan 8.360 nan 0.000 0.477 329 V N -0.037 119.824 119.914 -0.088 0.000 3.660 329 V HA 0.061 4.174 4.120 -0.012 0.000 0.276 329 V C 0.115 176.176 176.094 -0.055 0.000 1.317 329 V CA 0.190 62.454 62.300 -0.061 0.000 1.097 329 V CB 1.040 32.829 31.823 -0.057 0.000 0.863 329 V HN 0.037 nan 8.190 nan 0.000 0.438 330 S N -0.224 115.431 115.700 -0.075 0.000 2.681 330 S HA 0.356 4.819 4.470 -0.012 0.000 0.299 330 S C 0.446 175.021 174.600 -0.042 0.000 1.113 330 S CA -0.630 57.535 58.200 -0.058 0.000 1.013 330 S CB 1.574 64.726 63.200 -0.080 0.000 1.076 330 S HN 0.268 nan 8.310 nan 0.000 0.534 331 D N 0.511 120.901 120.400 -0.017 0.000 2.289 331 D HA 0.248 4.880 4.640 -0.012 0.000 0.207 331 D C 0.864 177.163 176.300 -0.002 0.000 0.966 331 D CA 0.672 54.669 54.000 -0.005 0.000 0.868 331 D CB 0.317 41.123 40.800 0.011 0.000 0.943 331 D HN 0.655 nan 8.370 nan 0.000 0.514 332 G N -0.382 108.417 108.800 -0.003 0.000 2.428 332 G HA2 0.443 4.396 3.960 -0.012 0.000 0.304 332 G HA3 0.443 4.396 3.960 -0.012 0.000 0.304 332 G C -1.819 173.077 174.900 -0.005 0.000 1.303 332 G CA -0.575 44.527 45.100 0.004 0.000 0.825 332 G HN -0.078 nan 8.290 nan 0.000 0.484 333 I N 0.522 121.097 120.570 0.008 0.000 2.730 333 I HA 0.523 4.686 4.170 -0.012 0.000 0.298 333 I C -0.518 175.578 176.117 -0.034 0.000 1.089 333 I CA -0.689 60.617 61.300 0.010 0.000 1.041 333 I CB 2.035 40.103 38.000 0.113 0.000 1.235 333 I HN 0.586 nan 8.210 nan 0.000 0.423 334 M N 5.532 125.083 119.600 -0.081 0.000 2.167 334 M HA 0.407 4.879 4.480 -0.012 0.000 0.333 334 M C -1.253 174.985 176.300 -0.103 0.000 1.030 334 M CA -0.757 54.447 55.300 -0.161 0.000 0.963 334 M CB 1.505 33.917 32.600 -0.312 0.000 1.589 334 M HN 0.252 nan 8.290 nan 0.000 0.431 335 V N 5.233 125.093 119.914 -0.090 0.000 2.352 335 V HA 0.189 4.302 4.120 -0.012 0.000 0.253 335 V C 0.644 176.678 176.094 -0.099 0.000 1.083 335 V CA -0.285 61.970 62.300 -0.075 0.000 0.993 335 V CB 0.043 31.827 31.823 -0.064 0.000 1.111 335 V HN 0.873 nan 8.190 nan 0.000 0.490 336 A N 5.565 128.316 122.820 -0.114 0.000 2.922 336 A HA 0.345 4.658 4.320 -0.012 0.000 0.298 336 A C 1.454 178.977 177.584 -0.103 0.000 1.588 336 A CA -0.373 51.582 52.037 -0.138 0.000 1.288 336 A CB -0.336 18.542 19.000 -0.203 0.000 1.130 336 A HN 0.857 nan 8.150 nan 0.000 0.557 337 R N 1.282 121.739 120.500 -0.072 0.000 2.120 337 R HA -0.103 4.230 4.340 -0.012 0.000 0.234 337 R C 2.360 178.638 176.300 -0.037 0.000 1.123 337 R CA 1.542 57.614 56.100 -0.046 0.000 0.975 337 R CB -0.153 30.131 30.300 -0.028 0.000 0.866 337 R HN 0.714 nan 8.270 nan 0.000 0.446 338 G N 1.297 110.075 108.800 -0.036 0.000 2.628 338 G HA2 -0.316 3.637 3.960 -0.012 0.000 0.217 338 G HA3 -0.316 3.637 3.960 -0.012 0.000 0.217 338 G C 0.962 175.856 174.900 -0.009 0.000 1.240 338 G CA 1.350 46.442 45.100 -0.014 0.000 0.792 338 G HN 0.247 nan 8.290 nan 0.000 0.593 339 D N 0.094 120.483 120.400 -0.018 0.000 2.084 339 D HA -0.092 4.541 4.640 -0.012 0.000 0.194 339 D C 2.534 178.834 176.300 0.001 0.000 0.990 339 D CA 0.881 54.895 54.000 0.023 0.000 0.826 339 D CB -0.281 40.533 40.800 0.023 0.000 0.971 339 D HN 0.125 nan 8.370 nan 0.000 0.453 340 L N 1.423 122.627 121.223 -0.032 0.000 2.021 340 L HA -0.145 4.187 4.340 -0.012 0.000 0.215 340 L C 2.272 179.126 176.870 -0.027 0.000 1.074 340 L CA 2.050 56.874 54.840 -0.026 0.000 0.760 340 L CB -1.052 40.980 42.059 -0.045 0.000 0.889 340 L HN 0.053 nan 8.230 nan 0.000 0.433 341 G N -1.650 107.132 108.800 -0.031 0.000 2.708 341 G HA2 -0.095 3.858 3.960 -0.012 0.000 0.210 341 G HA3 -0.095 3.858 3.960 -0.012 0.000 0.210 341 G C 1.386 176.241 174.900 -0.074 0.000 1.141 341 G CA 0.831 45.910 45.100 -0.036 0.000 0.788 341 G HN 0.526 nan 8.290 nan 0.000 0.531 342 I N -1.059 119.457 120.570 -0.091 0.000 4.032 342 I HA 0.141 4.303 4.170 -0.012 0.000 0.313 342 I C 2.028 178.008 176.117 -0.228 0.000 1.272 342 I CA 0.071 61.250 61.300 -0.202 0.000 1.307 342 I CB 0.272 38.182 38.000 -0.151 0.000 1.155 342 I HN -0.036 nan 8.210 nan 0.000 0.431 343 E N 1.862 122.010 120.200 -0.087 0.000 2.122 343 E HA 0.099 4.442 4.350 -0.012 0.000 0.190 343 E C 0.863 177.449 176.600 -0.023 0.000 0.977 343 E CA 0.756 57.138 56.400 -0.031 0.000 0.820 343 E CB 0.460 30.188 29.700 0.047 0.000 0.770 343 E HN 0.516 nan 8.360 nan 0.000 0.462 344 I N -1.669 118.891 120.570 -0.018 0.000 2.910 344 I HA 0.480 4.643 4.170 -0.012 0.000 0.310 344 I C -2.677 173.420 176.117 -0.032 0.000 1.043 344 I CA -3.013 58.288 61.300 0.002 0.000 1.053 344 I CB 1.804 39.832 38.000 0.047 0.000 1.242 344 I HN -0.352 nan 8.210 nan 0.000 0.452 345 P HA 0.060 nan 4.420 nan 0.000 0.265 345 P C 0.432 177.731 177.300 -0.002 0.000 1.193 345 P CA 0.110 63.202 63.100 -0.013 0.000 0.765 345 P CB 0.991 32.696 31.700 0.009 0.000 0.823 346 A N 3.930 126.749 122.820 -0.002 0.000 1.986 346 A HA -0.259 4.054 4.320 -0.012 0.000 0.220 346 A C 1.695 179.319 177.584 0.065 0.000 1.171 346 A CA 1.797 53.845 52.037 0.020 0.000 0.640 346 A CB -1.046 17.964 19.000 0.015 0.000 0.811 346 A HN 0.574 nan 8.150 nan 0.000 0.451 347 E N -0.038 120.208 120.200 0.077 0.000 2.331 347 E HA -0.133 4.210 4.350 -0.012 0.000 0.199 347 E C 1.682 178.401 176.600 0.198 0.000 1.008 347 E CA 1.403 57.889 56.400 0.143 0.000 0.843 347 E CB -0.122 29.648 29.700 0.115 0.000 0.761 347 E HN 0.685 nan 8.360 nan 0.000 0.507 348 K N -0.352 120.086 120.400 0.063 0.000 2.367 348 K HA 0.129 4.441 4.320 -0.012 0.000 0.195 348 K C 1.742 178.242 176.600 -0.167 0.000 1.060 348 K CA 0.128 56.368 56.287 -0.078 0.000 1.022 348 K CB 0.547 33.008 32.500 -0.065 0.000 0.894 348 K HN -0.058 nan 8.250 nan 0.000 0.540 349 V N 2.409 122.296 119.914 -0.045 0.000 2.233 349 V HA -0.352 3.761 4.120 -0.012 0.000 0.252 349 V C 2.192 178.230 176.094 -0.094 0.000 1.063 349 V CA 2.477 64.746 62.300 -0.051 0.000 1.032 349 V CB -0.859 30.970 31.823 0.011 0.000 0.645 349 V HN 0.384 nan 8.190 nan 0.000 0.446 350 F N 0.533 120.462 119.950 -0.036 0.000 2.184 350 F HA -0.208 4.309 4.527 -0.016 0.000 0.301 350 F C 1.956 177.726 175.800 -0.050 0.000 1.076 350 F CA 1.792 59.769 58.000 -0.038 0.000 1.295 350 F CB -1.121 37.863 39.000 -0.027 0.000 1.026 350 F HN 0.114 nan 8.300 nan 0.000 0.494 351 L N 0.801 121.343 121.223 -1.136 0.000 2.027 351 L HA -0.111 4.222 4.340 -0.012 0.000 0.206 351 L C 3.059 179.700 176.870 -0.382 0.000 1.074 351 L CA 1.260 55.632 54.840 -0.780 0.000 0.745 351 L CB -1.327 40.283 42.059 -0.749 0.000 0.898 351 L HN 0.338 nan 8.230 nan 0.000 0.433 352 A N -0.273 122.363 122.820 -0.308 0.000 1.877 352 A HA -0.296 4.016 4.320 -0.012 0.000 0.216 352 A C 2.284 179.740 177.584 -0.214 0.000 1.186 352 A CA 1.949 53.842 52.037 -0.239 0.000 0.620 352 A CB -0.735 18.155 19.000 -0.183 0.000 0.822 352 A HN 0.521 nan 8.150 nan 0.000 0.443 353 Q N -0.104 119.606 119.800 -0.151 0.000 2.029 353 Q HA -0.295 4.038 4.340 -0.012 0.000 0.209 353 Q C 1.971 177.905 176.000 -0.110 0.000 0.999 353 Q CA 2.456 58.199 55.803 -0.101 0.000 0.857 353 Q CB -0.237 28.482 28.738 -0.033 0.000 0.926 353 Q HN 0.637 nan 8.270 nan 0.000 0.415 354 K N -0.233 120.113 120.400 -0.092 0.000 2.148 354 K HA -0.114 4.199 4.320 -0.012 0.000 0.204 354 K C 2.159 178.684 176.600 -0.126 0.000 1.050 354 K CA 1.308 57.553 56.287 -0.071 0.000 0.942 354 K CB -0.176 32.316 32.500 -0.012 0.000 0.724 354 K HN 0.354 nan 8.250 nan 0.000 0.446 355 M N 0.630 120.116 119.600 -0.191 0.000 2.099 355 M HA -0.138 4.335 4.480 -0.012 0.000 0.262 355 M C 1.880 177.974 176.300 -0.343 0.000 1.067 355 M CA 1.815 56.968 55.300 -0.244 0.000 1.124 355 M CB -0.215 32.216 32.600 -0.281 0.000 1.353 355 M HN 0.183 nan 8.290 nan 0.000 0.410 356 M N -0.143 119.196 119.600 -0.434 0.000 2.099 356 M HA -0.193 4.280 4.480 -0.012 0.000 0.262 356 M C 2.155 178.333 176.300 -0.204 0.000 1.067 356 M CA 1.458 56.411 55.300 -0.578 0.000 1.124 356 M CB -0.599 31.688 32.600 -0.523 0.000 1.353 356 M HN 0.241 nan 8.290 nan 0.000 0.410 357 I N 0.256 120.753 120.570 -0.122 0.000 2.208 357 I HA -0.236 3.926 4.170 -0.012 0.000 0.245 357 I C 2.617 178.711 176.117 -0.039 0.000 1.097 357 I CA 1.584 62.855 61.300 -0.048 0.000 1.363 357 I CB -1.198 36.779 38.000 -0.038 0.000 1.051 357 I HN 0.392 nan 8.210 nan 0.000 0.413 358 G N 0.631 109.390 108.800 -0.068 0.000 2.433 358 G HA2 -0.263 3.690 3.960 -0.012 0.000 0.216 358 G HA3 -0.263 3.690 3.960 -0.012 0.000 0.216 358 G C 1.789 176.672 174.900 -0.029 0.000 1.186 358 G CA 0.670 45.739 45.100 -0.051 0.000 0.779 358 G HN 0.245 nan 8.290 nan 0.000 0.543 359 R N -0.637 119.835 120.500 -0.047 0.000 2.083 359 R HA -0.082 4.251 4.340 -0.012 0.000 0.237 359 R C 2.785 179.148 176.300 0.104 0.000 1.137 359 R CA 1.637 57.761 56.100 0.039 0.000 0.951 359 R CB -0.835 29.506 30.300 0.067 0.000 0.851 359 R HN 0.429 nan 8.270 nan 0.000 0.434 360 C N 0.220 119.596 119.300 0.127 0.000 2.413 360 C HA -0.117 4.336 4.460 -0.012 0.000 0.278 360 C C 2.161 177.173 174.990 0.036 0.000 1.224 360 C CA 0.977 60.056 59.018 0.101 0.000 1.732 360 C CB -1.317 26.483 27.740 0.099 0.000 2.050 360 C HN 0.617 nan 8.230 nan 0.000 0.463 361 N N 0.547 119.259 118.700 0.018 0.000 2.069 361 N HA -0.253 4.480 4.740 -0.012 0.000 0.196 361 N C 1.559 177.066 175.510 -0.005 0.000 1.024 361 N CA 1.538 54.589 53.050 0.002 0.000 0.869 361 N CB -0.347 38.143 38.487 0.005 0.000 1.035 361 N HN 0.403 nan 8.380 nan 0.000 0.434 362 L N 0.833 122.061 121.223 0.008 0.000 2.046 362 L HA -0.118 4.215 4.340 -0.012 0.000 0.208 362 L C 2.191 179.060 176.870 -0.001 0.000 1.077 362 L CA 1.388 56.234 54.840 0.009 0.000 0.747 362 L CB -0.251 41.819 42.059 0.019 0.000 0.896 362 L HN 0.121 nan 8.230 nan 0.000 0.432 363 A N -1.418 121.408 122.820 0.009 0.000 2.123 363 A HA 0.294 4.607 4.320 -0.012 0.000 0.214 363 A C 1.655 179.220 177.584 -0.032 0.000 1.152 363 A CA 0.690 52.725 52.037 -0.002 0.000 0.728 363 A CB -0.615 18.392 19.000 0.012 0.000 0.814 363 A HN 0.666 nan 8.150 nan 0.000 0.464 364 G N -0.564 108.207 108.800 -0.048 0.000 2.149 364 G HA2 -0.226 3.727 3.960 -0.012 0.000 0.235 364 G HA3 -0.226 3.727 3.960 -0.012 0.000 0.235 364 G C -0.007 174.862 174.900 -0.051 0.000 1.018 364 G CA 0.475 45.526 45.100 -0.081 0.000 0.728 364 G HN 0.565 nan 8.290 nan 0.000 0.508 365 K N 0.250 120.636 120.400 -0.024 0.000 2.156 365 K HA 0.505 4.818 4.320 -0.012 0.000 0.250 365 K C -2.639 173.960 176.600 -0.001 0.000 0.955 365 K CA -2.139 54.140 56.287 -0.013 0.000 0.855 365 K CB 1.885 34.378 32.500 -0.011 0.000 1.101 365 K HN -0.054 nan 8.250 nan 0.000 0.434 366 P HA -0.006 nan 4.420 nan 0.000 0.266 366 P C -0.941 176.370 177.300 0.018 0.000 1.195 366 P CA -0.235 62.871 63.100 0.011 0.000 0.768 366 P CB 0.625 32.340 31.700 0.026 0.000 0.838 367 V N 4.664 124.585 119.914 0.013 0.000 2.656 367 V HA 0.399 4.512 4.120 -0.012 0.000 0.307 367 V C -0.841 175.244 176.094 -0.016 0.000 1.051 367 V CA -0.830 61.475 62.300 0.008 0.000 0.893 367 V CB 2.306 34.142 31.823 0.021 0.000 0.999 367 V HN 0.143 nan 8.190 nan 0.000 0.426 368 V N 5.982 125.865 119.914 -0.051 0.000 2.435 368 V HA 0.417 4.530 4.120 -0.012 0.000 0.290 368 V C 0.116 176.157 176.094 -0.088 0.000 1.030 368 V CA -0.559 61.688 62.300 -0.089 0.000 0.881 368 V CB 1.422 33.124 31.823 -0.202 0.000 0.983 368 V HN 1.019 nan 8.190 nan 0.000 0.445 369 C N 5.600 124.861 119.300 -0.064 0.000 2.307 369 C HA 0.882 5.335 4.460 -0.012 0.000 0.340 369 C C 0.446 175.399 174.990 -0.062 0.000 1.275 369 C CA -0.113 58.872 59.018 -0.055 0.000 1.811 369 C CB -0.484 27.239 27.740 -0.028 0.000 2.372 369 C HN 1.093 nan 8.230 nan 0.000 0.531 370 A N 4.638 127.417 122.820 -0.069 0.000 2.435 370 A HA 0.922 5.235 4.320 -0.012 0.000 0.304 370 A C -0.188 177.372 177.584 -0.040 0.000 1.064 370 A CA -0.144 51.853 52.037 -0.067 0.000 0.727 370 A CB 1.095 20.026 19.000 -0.116 0.000 1.284 370 A HN 1.471 nan 8.150 nan 0.000 0.415 371 T N 1.250 115.792 114.554 -0.020 0.000 0.580 371 T HA -0.083 4.260 4.350 -0.012 0.000 0.770 371 T C 0.055 174.758 174.700 0.005 0.000 0.991 371 T CA 0.571 62.668 62.100 -0.005 0.000 4.056 371 T CB -1.272 67.588 68.868 -0.014 0.000 2.292 371 T HN 1.556 nan 8.240 nan 0.000 0.396 372 Q N 0.145 119.955 119.800 0.016 0.000 2.468 372 Q HA -0.264 4.069 4.340 -0.012 0.000 0.256 372 Q C 1.463 177.473 176.000 0.017 0.000 0.984 372 Q CA 1.460 57.275 55.803 0.020 0.000 1.110 372 Q CB -1.092 27.657 28.738 0.019 0.000 1.527 372 Q HN 0.838 nan 8.270 nan 0.000 0.535 373 M N -0.830 118.780 119.600 0.016 0.000 2.374 373 M HA -0.094 4.379 4.480 -0.012 0.000 0.264 373 M C 0.438 176.749 176.300 0.017 0.000 1.067 373 M CA 1.050 56.358 55.300 0.014 0.000 1.103 373 M CB 0.261 32.868 32.600 0.013 0.000 1.402 373 M HN 0.141 nan 8.290 nan 0.000 0.444 374 L N -0.711 120.526 121.223 0.023 0.000 3.313 374 L HA 0.185 4.518 4.340 -0.012 0.000 0.339 374 L C 1.139 178.028 176.870 0.032 0.000 1.309 374 L CA 0.124 54.979 54.840 0.024 0.000 0.867 374 L CB -0.002 42.074 42.059 0.029 0.000 1.316 374 L HN -0.004 nan 8.230 nan 0.000 0.604 375 E N 0.307 120.526 120.200 0.031 0.000 2.108 375 E HA -0.290 4.053 4.350 -0.012 0.000 0.203 375 E C 1.968 178.593 176.600 0.042 0.000 1.022 375 E CA 2.006 58.428 56.400 0.037 0.000 0.823 375 E CB 0.092 29.811 29.700 0.032 0.000 0.744 375 E HN 0.626 nan 8.360 nan 0.000 0.456 376 S N 0.395 116.114 115.700 0.031 0.000 2.419 376 S HA -0.142 4.320 4.470 -0.012 0.000 0.235 376 S C 2.041 176.668 174.600 0.045 0.000 1.019 376 S CA 1.127 59.346 58.200 0.031 0.000 0.982 376 S CB -0.350 62.858 63.200 0.013 0.000 0.789 376 S HN 0.202 nan 8.310 nan 0.000 0.490 377 M N 0.702 120.330 119.600 0.046 0.000 2.279 377 M HA 0.041 4.514 4.480 -0.012 0.000 0.264 377 M C 1.956 178.366 176.300 0.183 0.000 1.062 377 M CA 1.093 56.438 55.300 0.076 0.000 1.099 377 M CB -0.757 31.876 32.600 0.055 0.000 1.394 377 M HN 0.335 nan 8.290 nan 0.000 0.426 378 I N -0.313 120.335 120.570 0.130 0.000 2.381 378 I HA -0.324 3.839 4.170 -0.012 0.000 0.255 378 I C 1.808 178.027 176.117 0.170 0.000 1.140 378 I CA 1.301 62.677 61.300 0.127 0.000 1.404 378 I CB -0.261 37.785 38.000 0.077 0.000 1.075 378 I HN 0.296 nan 8.210 nan 0.000 0.433 379 T N -1.147 113.526 114.554 0.198 0.000 3.009 379 T HA 0.213 4.556 4.350 -0.012 0.000 0.267 379 T C 0.183 175.056 174.700 0.288 0.000 0.942 379 T CA -0.120 62.102 62.100 0.203 0.000 0.883 379 T CB 0.567 69.501 68.868 0.109 0.000 1.192 379 T HN 0.077 nan 8.240 nan 0.000 0.524 380 K N 1.344 121.861 120.400 0.195 0.000 2.426 380 K HA 0.396 4.709 4.320 -0.012 0.000 0.251 380 K C -2.476 173.839 176.600 -0.475 0.000 0.941 380 K CA -2.129 54.139 56.287 -0.032 0.000 0.808 380 K CB 2.374 34.851 32.500 -0.038 0.000 1.265 380 K HN -0.294 nan 8.250 nan 0.000 0.432 381 P HA -0.015 nan 4.420 nan 0.000 0.237 381 P C -0.472 176.545 177.300 -0.472 0.000 1.178 381 P CA 0.622 63.049 63.100 -1.122 0.000 0.766 381 P CB 0.441 31.663 31.700 -0.798 0.000 0.876 382 R N -0.049 120.283 120.500 -0.280 0.000 2.686 382 R HA 0.487 4.820 4.340 -0.012 0.000 0.283 382 R C -2.796 173.448 176.300 -0.093 0.000 0.978 382 R CA -2.458 53.553 56.100 -0.149 0.000 0.897 382 R CB 0.841 31.076 30.300 -0.109 0.000 1.192 382 R HN -0.051 nan 8.270 nan 0.000 0.457 383 P HA 0.172 nan 4.420 nan 0.000 0.278 383 P C -0.101 177.183 177.300 -0.026 0.000 1.266 383 P CA -0.341 62.740 63.100 -0.033 0.000 0.807 383 P CB 0.454 32.143 31.700 -0.019 0.000 1.094 384 T N -1.464 113.081 114.554 -0.016 0.000 2.849 384 T HA 0.238 4.581 4.350 -0.012 0.000 0.284 384 T C 1.362 176.054 174.700 -0.013 0.000 1.004 384 T CA -0.668 61.424 62.100 -0.013 0.000 1.021 384 T CB 0.511 69.374 68.868 -0.007 0.000 1.013 384 T HN 0.163 nan 8.240 nan 0.000 0.527 385 R N 0.899 121.391 120.500 -0.014 0.000 2.148 385 R HA 0.046 4.379 4.340 -0.012 0.000 0.227 385 R C 2.509 178.801 176.300 -0.013 0.000 1.103 385 R CA 1.271 57.362 56.100 -0.014 0.000 0.983 385 R CB -1.601 28.690 30.300 -0.016 0.000 0.874 385 R HN 0.841 nan 8.270 nan 0.000 0.451 386 A N 1.330 124.143 122.820 -0.012 0.000 1.968 386 A HA -0.125 4.188 4.320 -0.012 0.000 0.217 386 A C 1.955 179.535 177.584 -0.007 0.000 1.169 386 A CA 1.035 53.065 52.037 -0.012 0.000 0.638 386 A CB -0.143 18.851 19.000 -0.011 0.000 0.812 386 A HN 0.337 nan 8.150 nan 0.000 0.446 387 E N -0.946 119.252 120.200 -0.004 0.000 2.046 387 E HA -0.103 4.240 4.350 -0.012 0.000 0.190 387 E C 2.030 178.630 176.600 0.000 0.000 0.982 387 E CA 1.399 57.799 56.400 0.000 0.000 0.800 387 E CB -0.400 29.301 29.700 0.003 0.000 0.756 387 E HN 0.470 nan 8.360 nan 0.000 0.449 388 T N 0.677 115.229 114.554 -0.004 0.000 2.624 388 T HA -0.251 4.092 4.350 -0.012 0.000 0.268 388 T C 2.154 176.853 174.700 -0.003 0.000 1.041 388 T CA 1.951 64.049 62.100 -0.004 0.000 1.159 388 T CB -0.410 68.453 68.868 -0.009 0.000 0.863 388 T HN 0.274 nan 8.240 nan 0.000 0.434 389 S N 0.780 116.477 115.700 -0.006 0.000 2.402 389 S HA -0.157 4.306 4.470 -0.012 0.000 0.229 389 S C 1.835 176.435 174.600 -0.000 0.000 1.021 389 S CA 1.828 60.025 58.200 -0.005 0.000 0.974 389 S CB -0.527 62.666 63.200 -0.011 0.000 0.800 389 S HN 0.454 nan 8.310 nan 0.000 0.484 390 D N 1.134 121.534 120.400 -0.000 0.000 2.106 390 D HA -0.110 4.523 4.640 -0.012 0.000 0.191 390 D C 1.904 178.210 176.300 0.009 0.000 0.997 390 D CA 1.634 55.637 54.000 0.005 0.000 0.834 390 D CB -0.508 40.296 40.800 0.006 0.000 0.956 390 D HN 0.317 nan 8.370 nan 0.000 0.448 391 V N 0.860 120.779 119.914 0.008 0.000 2.255 391 V HA -0.261 3.852 4.120 -0.012 0.000 0.247 391 V C 2.605 178.707 176.094 0.012 0.000 1.051 391 V CA 2.044 64.350 62.300 0.011 0.000 1.018 391 V CB -1.123 30.706 31.823 0.011 0.000 0.641 391 V HN 0.331 nan 8.190 nan 0.000 0.445 392 A N 0.429 123.255 122.820 0.011 0.000 1.892 392 A HA -0.274 4.039 4.320 -0.012 0.000 0.218 392 A C 2.056 179.655 177.584 0.025 0.000 1.188 392 A CA 2.252 54.298 52.037 0.016 0.000 0.631 392 A CB -0.774 18.233 19.000 0.012 0.000 0.822 392 A HN 0.623 nan 8.150 nan 0.000 0.447 393 N N 0.121 118.835 118.700 0.023 0.000 2.309 393 N HA -0.065 4.668 4.740 -0.012 0.000 0.182 393 N C 1.841 177.369 175.510 0.029 0.000 1.018 393 N CA 1.214 54.282 53.050 0.030 0.000 0.876 393 N CB -0.394 38.108 38.487 0.025 0.000 0.972 393 N HN 0.513 nan 8.380 nan 0.000 0.434 394 A N 0.783 123.616 122.820 0.021 0.000 1.902 394 A HA -0.068 4.245 4.320 -0.012 0.000 0.217 394 A C 2.527 180.121 177.584 0.018 0.000 1.181 394 A CA 1.128 53.175 52.037 0.016 0.000 0.623 394 A CB -0.667 18.339 19.000 0.009 0.000 0.818 394 A HN 0.084 nan 8.150 nan 0.000 0.443 395 V N -0.240 119.687 119.914 0.022 0.000 2.270 395 V HA -0.186 3.927 4.120 -0.012 0.000 0.245 395 V C 2.455 178.569 176.094 0.033 0.000 1.043 395 V CA 1.676 63.992 62.300 0.026 0.000 1.014 395 V CB -0.684 31.156 31.823 0.028 0.000 0.645 395 V HN 0.467 nan 8.190 nan 0.000 0.447 396 L N 0.061 121.310 121.223 0.042 0.000 2.131 396 L HA -0.160 4.173 4.340 -0.012 0.000 0.210 396 L C 2.153 179.047 176.870 0.041 0.000 1.092 396 L CA 1.725 56.599 54.840 0.057 0.000 0.759 396 L CB -1.389 40.721 42.059 0.084 0.000 0.903 396 L HN 0.374 nan 8.230 nan 0.000 0.435 397 D N -0.170 120.247 120.400 0.030 0.000 2.144 397 D HA -0.046 4.587 4.640 -0.012 0.000 0.199 397 D C 1.550 177.854 176.300 0.006 0.000 0.984 397 D CA 1.507 55.515 54.000 0.014 0.000 0.834 397 D CB 0.067 40.874 40.800 0.012 0.000 0.955 397 D HN 0.404 nan 8.370 nan 0.000 0.465 398 G N -0.434 108.373 108.800 0.013 0.000 2.245 398 G HA2 0.091 4.044 3.960 -0.012 0.000 0.116 398 G HA3 0.091 4.044 3.960 -0.012 0.000 0.116 398 G C 0.005 174.911 174.900 0.010 0.000 1.054 398 G CA 0.022 45.130 45.100 0.014 0.000 0.728 398 G HN 0.509 nan 8.290 nan 0.000 0.483 399 A N -0.176 122.649 122.820 0.009 0.000 2.327 399 A HA 0.679 4.992 4.320 -0.012 0.000 0.283 399 A C 1.042 178.629 177.584 0.005 0.000 1.127 399 A CA 0.275 52.313 52.037 0.002 0.000 0.810 399 A CB 0.582 19.581 19.000 -0.002 0.000 1.066 399 A HN 0.160 nan 8.150 nan 0.000 0.492 400 D N 0.260 120.661 120.400 0.002 0.000 2.162 400 D HA 0.019 4.652 4.640 -0.012 0.000 0.203 400 D C 0.090 176.393 176.300 0.005 0.000 0.967 400 D CA 1.325 55.326 54.000 0.001 0.000 0.840 400 D CB 0.177 40.978 40.800 0.002 0.000 0.972 400 D HN 0.540 nan 8.370 nan 0.000 0.482 401 C N 0.689 119.992 119.300 0.004 0.000 2.802 401 C HA 0.651 5.104 4.460 -0.012 0.000 0.307 401 C C -0.135 174.853 174.990 -0.002 0.000 1.222 401 C CA -1.064 57.960 59.018 0.010 0.000 1.580 401 C CB 1.909 29.664 27.740 0.026 0.000 2.119 401 C HN 0.166 nan 8.230 nan 0.000 0.479 402 I N 0.064 120.638 120.570 0.007 0.000 2.646 402 I HA 0.764 4.927 4.170 -0.012 0.000 0.299 402 I C -0.767 175.355 176.117 0.009 0.000 1.036 402 I CA -0.737 60.564 61.300 0.002 0.000 1.074 402 I CB 1.645 39.652 38.000 0.012 0.000 1.258 402 I HN 0.679 nan 8.210 nan 0.000 0.430 403 M N 5.083 124.683 119.600 -0.000 0.000 2.724 403 M HA 0.696 5.169 4.480 -0.012 0.000 0.310 403 M C -1.757 174.558 176.300 0.026 0.000 1.217 403 M CA -0.767 54.541 55.300 0.013 0.000 0.894 403 M CB 2.481 35.068 32.600 -0.021 0.000 1.719 403 M HN 0.630 nan 8.290 nan 0.000 0.479 404 L N 0.676 121.926 121.223 0.044 0.000 2.422 404 L HA 0.540 4.872 4.340 -0.012 0.000 0.264 404 L C -0.578 176.328 176.870 0.060 0.000 0.984 404 L CA -0.338 54.531 54.840 0.049 0.000 0.819 404 L CB 2.398 44.489 42.059 0.054 0.000 1.330 404 L HN 0.802 nan 8.230 nan 0.000 0.410 405 S N 0.370 116.104 115.700 0.057 0.000 3.385 405 S HA 0.186 4.649 4.470 -0.012 0.000 0.176 405 S C 1.520 176.156 174.600 0.060 0.000 0.851 405 S CA 0.387 58.627 58.200 0.066 0.000 1.039 405 S CB -0.326 62.911 63.200 0.062 0.000 1.241 405 S HN 0.866 nan 8.310 nan 0.000 0.859 406 G N 1.738 110.569 108.800 0.052 0.000 2.547 406 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.221 406 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.221 406 G C 1.033 175.963 174.900 0.051 0.000 1.140 406 G CA 1.803 46.929 45.100 0.044 0.000 0.760 406 G HN 0.566 nan 8.290 nan 0.000 0.583 407 E N -0.169 120.066 120.200 0.059 0.000 2.118 407 E HA -0.072 4.271 4.350 -0.012 0.000 0.195 407 E C 2.733 179.376 176.600 0.072 0.000 0.992 407 E CA 1.816 58.260 56.400 0.072 0.000 0.804 407 E CB -0.297 29.446 29.700 0.070 0.000 0.741 407 E HN 0.650 nan 8.360 nan 0.000 0.458 408 T N -3.213 111.379 114.554 0.063 0.000 2.990 408 T HA 0.421 4.764 4.350 -0.012 0.000 0.249 408 T C 1.882 176.612 174.700 0.051 0.000 1.039 408 T CA 0.200 62.335 62.100 0.058 0.000 1.036 408 T CB 0.245 69.149 68.868 0.060 0.000 0.994 408 T HN 0.131 nan 8.240 nan 0.000 0.489 409 A N 2.949 125.801 122.820 0.053 0.000 1.854 409 A HA 0.131 4.444 4.320 -0.012 0.000 0.214 409 A C 2.065 179.666 177.584 0.028 0.000 1.192 409 A CA 1.276 53.343 52.037 0.050 0.000 0.611 409 A CB -0.204 18.831 19.000 0.057 0.000 0.832 409 A HN 0.606 nan 8.150 nan 0.000 0.442 410 K N -1.080 119.330 120.400 0.017 0.000 2.450 410 K HA 0.311 4.624 4.320 -0.012 0.000 0.206 410 K C 1.005 177.601 176.600 -0.008 0.000 1.148 410 K CA 0.361 56.648 56.287 -0.002 0.000 1.014 410 K CB 0.250 32.742 32.500 -0.013 0.000 0.966 410 K HN 0.311 nan 8.250 nan 0.000 0.566 411 G N 1.046 109.851 108.800 0.008 0.000 2.684 411 G HA2 -0.015 3.938 3.960 -0.012 0.000 0.255 411 G HA3 -0.015 3.938 3.960 -0.012 0.000 0.255 411 G C 0.091 174.951 174.900 -0.067 0.000 1.219 411 G CA -0.500 44.605 45.100 0.009 0.000 0.901 411 G HN 0.086 nan 8.290 nan 0.000 0.548 412 N N -0.883 117.729 118.700 -0.147 0.000 2.398 412 N HA 0.079 4.812 4.740 -0.012 0.000 0.188 412 N C -0.448 174.523 175.510 -0.899 0.000 1.122 412 N CA 0.404 53.151 53.050 -0.506 0.000 0.866 412 N CB 0.286 38.390 38.487 -0.638 0.000 0.970 412 N HN 0.386 nan 8.380 nan 0.000 0.462 413 F N -0.067 119.892 119.950 0.016 0.000 2.566 413 F HA 0.310 4.830 4.527 -0.012 0.000 0.352 413 F C -1.705 174.107 175.800 0.020 0.000 1.534 413 F CA -1.369 56.641 58.000 0.017 0.000 1.097 413 F CB 1.591 40.601 39.000 0.017 0.000 1.488 413 F HN -0.146 nan 8.300 nan 0.000 0.562 414 P HA -0.128 nan 4.420 nan 0.000 0.216 414 P C 1.738 179.093 177.300 0.092 0.000 1.153 414 P CA 1.255 64.408 63.100 0.088 0.000 0.848 414 P CB 0.585 32.314 31.700 0.048 0.000 0.787 415 V N 0.533 120.501 119.914 0.090 0.000 2.379 415 V HA -0.195 3.918 4.120 -0.012 0.000 0.245 415 V C 2.540 178.689 176.094 0.090 0.000 1.044 415 V CA 1.990 64.336 62.300 0.077 0.000 1.036 415 V CB -1.394 30.469 31.823 0.066 0.000 0.664 415 V HN 0.052 nan 8.190 nan 0.000 0.453 416 E N 0.898 121.178 120.200 0.133 0.000 2.085 416 E HA -0.201 4.142 4.350 -0.012 0.000 0.194 416 E C 2.266 178.916 176.600 0.083 0.000 0.994 416 E CA 1.595 58.060 56.400 0.109 0.000 0.801 416 E CB -0.661 29.111 29.700 0.119 0.000 0.743 416 E HN 0.575 nan 8.360 nan 0.000 0.453 417 A N 0.518 123.400 122.820 0.104 0.000 1.908 417 A HA -0.193 4.120 4.320 -0.012 0.000 0.218 417 A C 2.490 180.116 177.584 0.069 0.000 1.181 417 A CA 1.654 53.739 52.037 0.081 0.000 0.627 417 A CB -0.769 18.287 19.000 0.093 0.000 0.818 417 A HN 0.163 nan 8.150 nan 0.000 0.445 418 V N -0.037 119.918 119.914 0.069 0.000 2.358 418 V HA -0.246 3.866 4.120 -0.012 0.000 0.246 418 V C 2.397 178.539 176.094 0.080 0.000 1.047 418 V CA 2.241 64.578 62.300 0.063 0.000 1.035 418 V CB -0.684 31.165 31.823 0.043 0.000 0.658 418 V HN 0.541 nan 8.190 nan 0.000 0.452 419 K N -0.621 119.822 120.400 0.071 0.000 2.103 419 K HA -0.253 4.060 4.320 -0.012 0.000 0.207 419 K C 2.143 178.817 176.600 0.123 0.000 1.048 419 K CA 1.976 58.319 56.287 0.093 0.000 0.930 419 K CB -0.300 32.240 32.500 0.066 0.000 0.716 419 K HN 0.296 nan 8.250 nan 0.000 0.444 420 M N 1.465 121.113 119.600 0.080 0.000 2.067 420 M HA -0.197 4.276 4.480 -0.012 0.000 0.260 420 M C 1.974 178.311 176.300 0.062 0.000 1.069 420 M CA 1.708 57.044 55.300 0.059 0.000 1.117 420 M CB -0.062 32.556 32.600 0.031 0.000 1.334 420 M HN 0.064 nan 8.290 nan 0.000 0.407 421 Q N -1.488 118.353 119.800 0.069 0.000 2.096 421 Q HA -0.283 4.050 4.340 -0.012 0.000 0.204 421 Q C 2.119 178.164 176.000 0.074 0.000 0.982 421 Q CA 2.151 57.990 55.803 0.060 0.000 0.850 421 Q CB -0.750 28.023 28.738 0.059 0.000 0.901 421 Q HN 0.724 nan 8.270 nan 0.000 0.422 422 H N 0.682 119.767 119.070 0.026 0.000 2.289 422 H HA -0.146 4.403 4.556 -0.011 0.000 0.296 422 H C 1.942 177.291 175.328 0.034 0.000 1.091 422 H CA 2.211 58.279 56.048 0.033 0.000 1.274 422 H CB -0.194 29.587 29.762 0.033 0.000 1.364 422 H HN 0.256 nan 8.280 nan 0.000 0.490 423 A N 0.614 123.418 122.820 -0.026 0.000 1.877 423 A HA -0.123 4.190 4.320 -0.012 0.000 0.216 423 A C 2.624 180.155 177.584 -0.088 0.000 1.186 423 A CA 1.846 53.837 52.037 -0.076 0.000 0.620 423 A CB -0.912 18.104 19.000 0.027 0.000 0.822 423 A HN 0.536 nan 8.150 nan 0.000 0.443 424 I N -0.090 120.456 120.570 -0.040 0.000 2.179 424 I HA -0.279 3.884 4.170 -0.012 0.000 0.242 424 I C 2.950 179.045 176.117 -0.037 0.000 1.088 424 I CA 1.158 62.442 61.300 -0.028 0.000 1.357 424 I CB -0.449 37.547 38.000 -0.007 0.000 1.051 424 I HN 0.334 nan 8.210 nan 0.000 0.409 425 A N 0.855 123.647 122.820 -0.046 0.000 1.940 425 A HA -0.202 4.110 4.320 -0.012 0.000 0.219 425 A C 2.439 179.995 177.584 -0.047 0.000 1.176 425 A CA 1.486 53.504 52.037 -0.032 0.000 0.631 425 A CB -0.568 18.423 19.000 -0.015 0.000 0.814 425 A HN 0.324 nan 8.150 nan 0.000 0.446 426 R N -0.511 119.919 120.500 -0.117 0.000 2.073 426 R HA -0.109 4.224 4.340 -0.012 0.000 0.234 426 R C 2.061 178.342 176.300 -0.032 0.000 1.134 426 R CA 1.357 57.401 56.100 -0.092 0.000 0.952 426 R CB -0.372 29.825 30.300 -0.173 0.000 0.850 426 R HN 0.556 nan 8.270 nan 0.000 0.433 427 E N 0.761 120.940 120.200 -0.034 0.000 2.058 427 E HA -0.183 4.160 4.350 -0.012 0.000 0.194 427 E C 2.005 178.613 176.600 0.013 0.000 0.997 427 E CA 1.511 57.907 56.400 -0.008 0.000 0.801 427 E CB -0.277 29.415 29.700 -0.014 0.000 0.746 427 E HN 0.327 nan 8.360 nan 0.000 0.450 428 A N 1.279 124.107 122.820 0.013 0.000 1.930 428 A HA -0.197 4.116 4.320 -0.012 0.000 0.217 428 A C 2.067 179.681 177.584 0.051 0.000 1.175 428 A CA 1.569 53.625 52.037 0.031 0.000 0.627 428 A CB -0.468 18.548 19.000 0.026 0.000 0.815 428 A HN 0.199 nan 8.150 nan 0.000 0.443 429 E N -0.135 120.095 120.200 0.050 0.000 2.085 429 E HA -0.130 4.213 4.350 -0.012 0.000 0.194 429 E C 2.186 178.860 176.600 0.123 0.000 0.994 429 E CA 1.189 57.638 56.400 0.082 0.000 0.801 429 E CB -0.299 29.450 29.700 0.081 0.000 0.743 429 E HN 0.616 nan 8.360 nan 0.000 0.453 430 A N 0.753 123.637 122.820 0.106 0.000 2.070 430 A HA -0.013 4.300 4.320 -0.012 0.000 0.220 430 A C 2.146 179.813 177.584 0.140 0.000 1.159 430 A CA 1.423 53.539 52.037 0.132 0.000 0.656 430 A CB -0.287 18.763 19.000 0.083 0.000 0.800 430 A HN 0.267 nan 8.150 nan 0.000 0.453 431 A N -0.724 122.161 122.820 0.109 0.000 2.275 431 A HA 0.464 4.777 4.320 -0.012 0.000 0.212 431 A C 0.684 178.396 177.584 0.213 0.000 1.201 431 A CA -0.089 52.033 52.037 0.141 0.000 0.843 431 A CB -0.287 18.760 19.000 0.078 0.000 0.873 431 A HN 0.190 nan 8.150 nan 0.000 0.492 432 V N 0.460 120.411 119.914 0.062 0.000 2.599 432 V HA -0.093 4.020 4.120 -0.012 0.000 0.300 432 V C 0.440 176.432 176.094 -0.171 0.000 1.034 432 V CA 0.202 62.436 62.300 -0.109 0.000 1.115 432 V CB 0.047 31.661 31.823 -0.348 0.000 0.934 432 V HN 0.493 nan 8.190 nan 0.000 0.485 433 Y N 5.925 126.037 120.300 -0.314 0.000 2.667 433 Y HA 0.201 4.741 4.550 -0.017 0.000 0.340 433 Y C 1.640 177.425 175.900 -0.190 0.000 1.303 433 Y CA -0.653 57.212 58.100 -0.392 0.000 1.769 433 Y CB -0.877 37.232 38.460 -0.585 0.000 1.804 433 Y HN 0.742 nan 8.280 nan 0.000 0.451 434 H N 1.740 120.802 119.070 -0.013 0.000 2.321 434 H HA -0.270 4.278 4.556 -0.013 0.000 0.295 434 H C 2.306 177.488 175.328 -0.243 0.000 1.102 434 H CA 2.012 58.038 56.048 -0.037 0.000 1.266 434 H CB 0.049 29.889 29.762 0.129 0.000 1.363 434 H HN 0.538 nan 8.280 nan 0.000 0.492 435 R N 0.970 121.267 120.500 -0.337 0.000 2.143 435 R HA -0.262 4.071 4.340 -0.012 0.000 0.239 435 R C 2.452 178.476 176.300 -0.460 0.000 1.126 435 R CA 2.442 58.258 56.100 -0.473 0.000 0.927 435 R CB -0.312 29.630 30.300 -0.597 0.000 0.860 435 R HN 0.419 nan 8.270 nan 0.000 0.433 436 Q N -0.149 119.221 119.800 -0.715 0.000 2.084 436 Q HA -0.177 4.156 4.340 -0.012 0.000 0.202 436 Q C 2.230 178.148 176.000 -0.136 0.000 0.978 436 Q CA 1.567 57.183 55.803 -0.311 0.000 0.844 436 Q CB -0.114 28.560 28.738 -0.106 0.000 0.898 436 Q HN 0.371 nan 8.270 nan 0.000 0.426 437 L N 0.277 121.442 121.223 -0.097 0.000 1.970 437 L HA -0.191 4.142 4.340 -0.012 0.000 0.212 437 L C 2.109 179.062 176.870 0.138 0.000 1.071 437 L CA 1.884 56.741 54.840 0.029 0.000 0.751 437 L CB -1.135 40.958 42.059 0.057 0.000 0.889 437 L HN 0.332 nan 8.230 nan 0.000 0.432 438 F N 0.882 120.802 119.950 -0.051 0.000 2.095 438 F HA -0.229 4.283 4.527 -0.024 0.000 0.298 438 F C 2.486 178.251 175.800 -0.058 0.000 1.104 438 F CA 2.058 60.036 58.000 -0.037 0.000 1.232 438 F CB -0.746 38.131 39.000 -0.204 0.000 0.987 438 F HN 0.319 nan 8.300 nan 0.000 0.475 439 E N -0.037 120.076 120.200 -0.144 0.000 2.049 439 E HA -0.258 4.085 4.350 -0.012 0.000 0.198 439 E C 2.135 178.658 176.600 -0.129 0.000 1.007 439 E CA 1.852 58.110 56.400 -0.236 0.000 0.809 439 E CB -0.304 29.285 29.700 -0.185 0.000 0.749 439 E HN 0.576 nan 8.360 nan 0.000 0.450 440 E N 0.441 120.610 120.200 -0.052 0.000 2.110 440 E HA -0.173 4.170 4.350 -0.012 0.000 0.193 440 E C 2.348 178.962 176.600 0.023 0.000 0.988 440 E CA 0.678 57.066 56.400 -0.020 0.000 0.804 440 E CB -0.109 29.582 29.700 -0.015 0.000 0.745 440 E HN 0.243 nan 8.360 nan 0.000 0.458 441 L N 0.824 122.101 121.223 0.091 0.000 1.961 441 L HA -0.208 4.125 4.340 -0.012 0.000 0.210 441 L C 2.659 179.635 176.870 0.176 0.000 1.072 441 L CA 1.373 56.316 54.840 0.172 0.000 0.749 441 L CB -0.568 41.674 42.059 0.306 0.000 0.889 441 L HN 0.049 nan 8.230 nan 0.000 0.432 442 R N -0.080 120.495 120.500 0.125 0.000 2.143 442 R HA -0.270 4.063 4.340 -0.012 0.000 0.239 442 R C 2.401 178.700 176.300 -0.001 0.000 1.126 442 R CA 1.961 58.063 56.100 0.003 0.000 0.927 442 R CB -0.782 29.354 30.300 -0.274 0.000 0.860 442 R HN 0.300 nan 8.270 nan 0.000 0.433 443 R N 0.104 120.574 120.500 -0.050 0.000 2.133 443 R HA -0.193 4.140 4.340 -0.012 0.000 0.247 443 R C 2.268 178.565 176.300 -0.005 0.000 1.151 443 R CA 1.833 57.909 56.100 -0.040 0.000 0.971 443 R CB -0.227 30.041 30.300 -0.053 0.000 0.866 443 R HN 0.365 nan 8.270 nan 0.000 0.447 444 A N 0.436 123.266 122.820 0.017 0.000 1.911 444 A HA 0.258 4.570 4.320 -0.012 0.000 0.212 444 A C 0.980 178.587 177.584 0.039 0.000 1.189 444 A CA 0.559 52.610 52.037 0.023 0.000 0.639 444 A CB -0.183 18.831 19.000 0.022 0.000 0.839 444 A HN 0.372 nan 8.150 nan 0.000 0.449 445 A N 1.967 124.831 122.820 0.073 0.000 2.548 445 A HA 0.461 4.774 4.320 -0.012 0.000 0.247 445 A C -1.808 175.820 177.584 0.073 0.000 1.067 445 A CA -0.810 51.282 52.037 0.092 0.000 0.757 445 A CB -0.540 18.570 19.000 0.183 0.000 0.996 445 A HN 0.405 nan 8.150 nan 0.000 0.504 446 P HA 0.217 nan 4.420 nan 0.000 0.272 446 P C 0.060 177.389 177.300 0.048 0.000 1.240 446 P CA -0.342 62.782 63.100 0.039 0.000 0.791 446 P CB 0.364 32.082 31.700 0.030 0.000 0.978 447 L N -0.019 121.223 121.223 0.032 0.000 2.473 447 L HA 0.152 4.485 4.340 -0.012 0.000 0.280 447 L C 1.135 178.029 176.870 0.041 0.000 1.266 447 L CA 0.749 55.607 54.840 0.031 0.000 0.824 447 L CB -0.430 41.639 42.059 0.018 0.000 1.091 447 L HN 0.468 nan 8.230 nan 0.000 0.534 448 S N -0.768 114.958 115.700 0.042 0.000 2.541 448 S HA 0.504 4.966 4.470 -0.012 0.000 0.271 448 S C -0.098 174.525 174.600 0.038 0.000 1.133 448 S CA -0.735 57.493 58.200 0.047 0.000 0.876 448 S CB 1.915 65.158 63.200 0.073 0.000 1.105 448 S HN 0.619 nan 8.310 nan 0.000 0.470 449 R N 1.221 121.741 120.500 0.034 0.000 2.404 449 R HA 0.292 4.625 4.340 -0.012 0.000 0.237 449 R C -0.577 175.744 176.300 0.036 0.000 0.907 449 R CA -0.002 56.116 56.100 0.030 0.000 1.063 449 R CB 0.299 30.613 30.300 0.022 0.000 1.134 449 R HN 0.630 nan 8.270 nan 0.000 0.529 450 D N 0.379 120.804 120.400 0.040 0.000 2.338 450 D HA 0.074 4.707 4.640 -0.012 0.000 0.255 450 D C -1.731 174.604 176.300 0.058 0.000 1.237 450 D CA -2.251 51.774 54.000 0.042 0.000 0.883 450 D CB 1.581 42.402 40.800 0.034 0.000 1.087 450 D HN -0.073 nan 8.370 nan 0.000 0.485 451 P HA -0.143 nan 4.420 nan 0.000 0.218 451 P C 1.067 178.422 177.300 0.092 0.000 1.146 451 P CA 1.216 64.367 63.100 0.085 0.000 0.813 451 P CB 0.199 31.970 31.700 0.118 0.000 0.778 452 T N -0.761 113.843 114.554 0.083 0.000 2.708 452 T HA -0.147 4.196 4.350 -0.012 0.000 0.266 452 T C 1.636 176.393 174.700 0.094 0.000 1.037 452 T CA 1.124 63.273 62.100 0.082 0.000 1.146 452 T CB -0.615 68.286 68.868 0.055 0.000 0.865 452 T HN 0.277 nan 8.240 nan 0.000 0.435 453 E N 0.657 120.916 120.200 0.099 0.000 2.038 453 E HA -0.122 4.221 4.350 -0.012 0.000 0.195 453 E C 2.490 179.177 176.600 0.144 0.000 1.000 453 E CA 1.281 57.771 56.400 0.149 0.000 0.803 453 E CB -0.393 29.395 29.700 0.147 0.000 0.750 453 E HN 0.298 nan 8.360 nan 0.000 0.448 454 V N 1.313 121.286 119.914 0.097 0.000 2.380 454 V HA -0.278 3.835 4.120 -0.012 0.000 0.251 454 V C 2.369 178.500 176.094 0.061 0.000 1.063 454 V CA 2.260 64.599 62.300 0.066 0.000 1.055 454 V CB -1.029 30.826 31.823 0.053 0.000 0.657 454 V HN 0.300 nan 8.190 nan 0.000 0.455 455 T N 0.199 114.799 114.554 0.076 0.000 2.812 455 T HA -0.039 4.304 4.350 -0.012 0.000 0.264 455 T C 2.117 176.860 174.700 0.071 0.000 1.042 455 T CA 1.374 63.516 62.100 0.071 0.000 1.140 455 T CB -0.404 68.514 68.868 0.083 0.000 0.870 455 T HN 0.580 nan 8.240 nan 0.000 0.445 456 A N 1.655 124.535 122.820 0.100 0.000 1.841 456 A HA -0.052 4.260 4.320 -0.012 0.000 0.216 456 A C 2.302 179.944 177.584 0.096 0.000 1.199 456 A CA 1.456 53.570 52.037 0.129 0.000 0.621 456 A CB -1.024 18.107 19.000 0.217 0.000 0.835 456 A HN 0.494 nan 8.150 nan 0.000 0.445 457 I N -0.512 120.075 120.570 0.028 0.000 2.264 457 I HA -0.201 3.962 4.170 -0.012 0.000 0.248 457 I C 2.354 178.458 176.117 -0.021 0.000 1.111 457 I CA 1.409 62.597 61.300 -0.187 0.000 1.382 457 I CB -0.457 37.261 38.000 -0.469 0.000 1.060 457 I HN 0.384 nan 8.210 nan 0.000 0.418 458 G N 0.210 109.015 108.800 0.008 0.000 2.446 458 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.217 458 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.217 458 G C 1.745 176.670 174.900 0.041 0.000 1.168 458 G CA 0.808 45.926 45.100 0.031 0.000 0.771 458 G HN 0.556 nan 8.290 nan 0.000 0.551 459 A N 0.026 122.865 122.820 0.031 0.000 1.877 459 A HA 0.072 4.385 4.320 -0.012 0.000 0.216 459 A C 2.622 180.198 177.584 -0.014 0.000 1.186 459 A CA 1.894 53.939 52.037 0.014 0.000 0.620 459 A CB -0.713 18.295 19.000 0.015 0.000 0.822 459 A HN 0.278 nan 8.150 nan 0.000 0.443 460 V N 0.200 120.103 119.914 -0.018 0.000 2.332 460 V HA -0.278 3.835 4.120 -0.012 0.000 0.248 460 V C 2.621 178.729 176.094 0.024 0.000 1.055 460 V CA 2.540 64.782 62.300 -0.097 0.000 1.038 460 V CB -0.758 30.990 31.823 -0.125 0.000 0.651 460 V HN 0.775 nan 8.190 nan 0.000 0.450 461 E N 0.859 121.165 120.200 0.176 0.000 2.051 461 E HA -0.186 4.157 4.350 -0.012 0.000 0.192 461 E C 2.122 178.840 176.600 0.196 0.000 0.991 461 E CA 1.768 58.356 56.400 0.312 0.000 0.799 461 E CB -0.533 29.314 29.700 0.245 0.000 0.748 461 E HN 0.495 nan 8.360 nan 0.000 0.449 462 A N 1.006 123.882 122.820 0.094 0.000 1.883 462 A HA -0.093 4.220 4.320 -0.012 0.000 0.217 462 A C 2.501 180.099 177.584 0.024 0.000 1.186 462 A CA 2.341 54.410 52.037 0.053 0.000 0.624 462 A CB -1.244 17.771 19.000 0.026 0.000 0.822 462 A HN 0.429 nan 8.150 nan 0.000 0.444 463 A N -1.044 121.751 122.820 -0.043 0.000 1.892 463 A HA -0.126 4.187 4.320 -0.012 0.000 0.218 463 A C 2.039 179.536 177.584 -0.144 0.000 1.188 463 A CA 1.673 53.623 52.037 -0.145 0.000 0.631 463 A CB -0.905 17.926 19.000 -0.282 0.000 0.822 463 A HN 0.518 nan 8.150 nan 0.000 0.447 464 F N -0.198 119.715 119.950 -0.061 0.000 2.161 464 F HA -0.183 4.333 4.527 -0.019 0.000 0.300 464 F C 2.330 178.127 175.800 -0.005 0.000 1.089 464 F CA 1.801 59.776 58.000 -0.042 0.000 1.282 464 F CB -0.025 38.971 39.000 -0.006 0.000 1.010 464 F HN 0.163 nan 8.300 nan 0.000 0.485 465 K N 0.539 121.051 120.400 0.187 0.000 2.283 465 K HA -0.128 4.185 4.320 -0.012 0.000 0.202 465 K C 1.323 177.965 176.600 0.071 0.000 1.048 465 K CA 1.500 57.858 56.287 0.118 0.000 0.948 465 K CB -0.386 32.169 32.500 0.092 0.000 0.742 465 K HN 0.421 nan 8.250 nan 0.000 0.458 466 C N -2.835 116.492 119.300 0.044 0.000 3.255 466 C HA 0.450 4.903 4.460 -0.012 0.000 0.282 466 C C 0.357 175.350 174.990 0.005 0.000 1.441 466 C CA -0.914 58.117 59.018 0.021 0.000 1.785 466 C CB -1.788 25.957 27.740 0.009 0.000 2.583 466 C HN 0.373 nan 8.230 nan 0.000 0.615 467 C N 2.373 121.675 119.300 0.004 0.000 3.899 467 C HA 0.045 4.498 4.460 -0.012 0.000 0.297 467 C C 1.414 176.371 174.990 -0.057 0.000 1.371 467 C CA 0.427 59.431 59.018 -0.025 0.000 2.088 467 C CB -3.288 24.454 27.740 0.003 0.000 1.346 467 C HN 1.175 nan 8.230 nan 0.000 0.658 468 A N 0.321 123.090 122.820 -0.084 0.000 2.561 468 A HA 0.447 4.760 4.320 -0.012 0.000 0.234 468 A C 1.422 178.947 177.584 -0.098 0.000 1.055 468 A CA 0.919 52.905 52.037 -0.084 0.000 0.756 468 A CB 0.279 19.218 19.000 -0.101 0.000 0.986 468 A HN 1.873 nan 8.150 nan 0.000 0.505 469 A N 2.136 124.915 122.820 -0.070 0.000 1.930 469 A HA 0.405 4.718 4.320 -0.012 0.000 0.217 469 A C 1.233 178.757 177.584 -0.101 0.000 1.175 469 A CA 1.961 53.955 52.037 -0.071 0.000 0.627 469 A CB -0.366 18.612 19.000 -0.036 0.000 0.815 469 A HN 2.400 nan 8.150 nan 0.000 0.443 470 A N -1.637 121.129 122.820 -0.089 0.000 2.612 470 A HA 0.647 4.960 4.320 -0.012 0.000 0.293 470 A C -1.179 176.361 177.584 -0.074 0.000 1.075 470 A CA -0.548 51.435 52.037 -0.091 0.000 0.680 470 A CB 0.617 19.577 19.000 -0.066 0.000 1.279 470 A HN 0.240 nan 8.150 nan 0.000 0.411 471 I N 1.756 122.286 120.570 -0.067 0.000 2.330 471 I HA 0.355 4.518 4.170 -0.012 0.000 0.289 471 I C -0.714 175.396 176.117 -0.012 0.000 1.001 471 I CA -0.207 61.067 61.300 -0.044 0.000 1.193 471 I CB 1.319 39.287 38.000 -0.054 0.000 1.345 471 I HN 0.450 nan 8.210 nan 0.000 0.461 472 I N 7.364 127.932 120.570 -0.003 0.000 2.304 472 I HA 0.303 4.466 4.170 -0.012 0.000 0.291 472 I C -0.408 175.718 176.117 0.015 0.000 1.018 472 I CA -0.675 60.633 61.300 0.014 0.000 1.260 472 I CB 1.134 39.141 38.000 0.011 0.000 1.390 472 I HN 0.239 nan 8.210 nan 0.000 0.475 473 V N 6.265 126.193 119.914 0.024 0.000 2.540 473 V HA 0.417 4.530 4.120 -0.012 0.000 0.302 473 V C -0.218 175.890 176.094 0.023 0.000 1.035 473 V CA -0.985 61.329 62.300 0.023 0.000 0.873 473 V CB 1.636 33.475 31.823 0.026 0.000 0.992 473 V HN 0.332 nan 8.190 nan 0.000 0.428 474 L N 3.440 124.671 121.223 0.013 0.000 2.331 474 L HA 0.714 5.047 4.340 -0.012 0.000 0.278 474 L C 0.467 177.355 176.870 0.029 0.000 1.106 474 L CA 0.969 55.813 54.840 0.008 0.000 0.824 474 L CB 1.062 43.111 42.059 -0.017 0.000 1.142 474 L HN 1.019 nan 8.230 nan 0.000 0.443 475 T N 0.681 115.253 114.554 0.031 0.000 2.932 475 T HA 0.415 4.758 4.350 -0.012 0.000 0.318 475 T C 0.507 175.228 174.700 0.036 0.000 1.265 475 T CA -0.255 61.866 62.100 0.035 0.000 1.036 475 T CB 1.265 70.148 68.868 0.026 0.000 1.209 475 T HN 0.619 nan 8.240 nan 0.000 0.484 476 T N 1.562 116.137 114.554 0.035 0.000 3.042 476 T HA 0.121 4.464 4.350 -0.012 0.000 0.245 476 T C 1.746 176.460 174.700 0.023 0.000 1.029 476 T CA 1.149 63.269 62.100 0.034 0.000 1.120 476 T CB 0.040 68.930 68.868 0.036 0.000 0.917 476 T HN 0.829 nan 8.240 nan 0.000 0.467 477 T N -1.877 112.686 114.554 0.014 0.000 3.040 477 T HA 0.498 4.840 4.350 -0.012 0.000 0.266 477 T C 1.706 176.408 174.700 0.003 0.000 1.005 477 T CA 0.856 62.960 62.100 0.007 0.000 0.906 477 T CB 0.526 69.392 68.868 -0.003 0.000 1.082 477 T HN 0.427 nan 8.240 nan 0.000 0.531 478 G N 2.151 110.954 108.800 0.004 0.000 2.258 478 G HA2 -0.355 3.598 3.960 -0.012 0.000 0.233 478 G HA3 -0.355 3.598 3.960 -0.012 0.000 0.233 478 G C 0.985 175.882 174.900 -0.005 0.000 1.006 478 G CA 0.582 45.680 45.100 -0.004 0.000 0.620 478 G HN 0.633 nan 8.290 nan 0.000 0.511 479 R N 1.391 121.889 120.500 -0.004 0.000 2.103 479 R HA -0.118 4.215 4.340 -0.012 0.000 0.242 479 R C 2.792 179.093 176.300 0.002 0.000 1.142 479 R CA 2.785 58.881 56.100 -0.006 0.000 0.960 479 R CB -0.336 29.957 30.300 -0.011 0.000 0.858 479 R HN 0.624 nan 8.270 nan 0.000 0.439 480 S N -0.281 115.426 115.700 0.012 0.000 2.436 480 S HA 0.074 4.537 4.470 -0.012 0.000 0.228 480 S C 2.054 176.667 174.600 0.022 0.000 1.014 480 S CA 0.477 58.692 58.200 0.025 0.000 0.950 480 S CB 0.127 63.350 63.200 0.040 0.000 0.784 480 S HN 0.460 nan 8.310 nan 0.000 0.504 481 A N 2.049 124.875 122.820 0.009 0.000 1.902 481 A HA -0.166 4.147 4.320 -0.012 0.000 0.217 481 A C 2.302 179.878 177.584 -0.013 0.000 1.181 481 A CA 1.653 53.688 52.037 -0.003 0.000 0.623 481 A CB -0.893 18.098 19.000 -0.015 0.000 0.818 481 A HN 0.571 nan 8.150 nan 0.000 0.443 482 Q N -0.246 119.543 119.800 -0.017 0.000 2.030 482 Q HA -0.154 4.179 4.340 -0.012 0.000 0.204 482 Q C 1.961 177.944 176.000 -0.029 0.000 0.986 482 Q CA 1.812 57.598 55.803 -0.028 0.000 0.843 482 Q CB -0.309 28.413 28.738 -0.026 0.000 0.904 482 Q HN 0.660 nan 8.270 nan 0.000 0.420 483 L N 0.375 121.594 121.223 -0.007 0.000 2.127 483 L HA -0.218 4.115 4.340 -0.012 0.000 0.211 483 L C 2.415 179.317 176.870 0.054 0.000 1.089 483 L CA 0.709 55.553 54.840 0.007 0.000 0.757 483 L CB -0.431 41.660 42.059 0.054 0.000 0.899 483 L HN 0.345 nan 8.230 nan 0.000 0.434 484 L N -0.436 120.823 121.223 0.060 0.000 1.976 484 L HA -0.228 4.105 4.340 -0.012 0.000 0.209 484 L C 2.931 179.824 176.870 0.039 0.000 1.071 484 L CA 1.836 56.722 54.840 0.077 0.000 0.746 484 L CB -0.655 41.423 42.059 0.031 0.000 0.890 484 L HN 0.374 nan 8.230 nan 0.000 0.432 485 S N -0.411 115.281 115.700 -0.014 0.000 2.399 485 S HA -0.232 4.230 4.470 -0.012 0.000 0.231 485 S C 2.163 176.733 174.600 -0.050 0.000 1.022 485 S CA 0.707 58.886 58.200 -0.034 0.000 0.983 485 S CB -0.463 62.705 63.200 -0.054 0.000 0.803 485 S HN 0.267 nan 8.310 nan 0.000 0.480 486 R N 0.058 120.494 120.500 -0.106 0.000 2.196 486 R HA -0.203 4.130 4.340 -0.012 0.000 0.259 486 R C 1.206 177.329 176.300 -0.295 0.000 1.154 486 R CA 2.234 58.192 56.100 -0.237 0.000 0.976 486 R CB -0.575 29.486 30.300 -0.397 0.000 0.888 486 R HN 0.709 nan 8.270 nan 0.000 0.453 487 Y N -0.151 120.176 120.300 0.045 0.000 2.466 487 Y HA 0.185 4.735 4.550 0.000 0.000 0.272 487 Y C 0.249 176.149 175.900 0.000 0.000 1.169 487 Y CA -0.529 57.613 58.100 0.070 0.000 1.285 487 Y CB 0.523 39.038 38.460 0.091 0.000 1.078 487 Y HN -0.089 nan 8.280 nan 0.000 0.523 488 R N -0.702 119.850 120.500 0.087 0.000 3.146 488 R HA -0.146 4.187 4.340 -0.012 0.000 0.250 488 R C -3.000 173.309 176.300 0.014 0.000 0.912 488 R CA -0.054 56.094 56.100 0.081 0.000 0.633 488 R CB -2.195 28.206 30.300 0.169 0.000 1.180 488 R HN 0.284 nan 8.270 nan 0.000 0.464 489 P HA 0.051 nan 4.420 nan 0.000 0.271 489 P C 0.846 177.899 177.300 -0.412 0.000 1.233 489 P CA -0.226 62.626 63.100 -0.413 0.000 0.789 489 P CB 0.568 32.064 31.700 -0.341 0.000 0.951 490 R N 1.444 121.510 120.500 -0.725 0.000 2.128 490 R HA 0.215 4.548 4.340 -0.012 0.000 0.211 490 R C 0.616 176.721 176.300 -0.325 0.000 1.067 490 R CA 0.343 56.129 56.100 -0.524 0.000 1.010 490 R CB -0.503 29.413 30.300 -0.639 0.000 0.922 490 R HN 0.514 nan 8.270 nan 0.000 0.457 491 A N 1.469 124.055 122.820 -0.389 0.000 2.561 491 A HA 0.378 4.691 4.320 -0.012 0.000 0.234 491 A C 0.072 177.551 177.584 -0.175 0.000 1.055 491 A CA 0.373 52.257 52.037 -0.255 0.000 0.756 491 A CB -0.019 18.826 19.000 -0.259 0.000 0.986 491 A HN 0.577 nan 8.150 nan 0.000 0.505 492 A N 2.034 124.770 122.820 -0.141 0.000 2.425 492 A HA 0.490 4.803 4.320 -0.012 0.000 0.249 492 A C 0.089 177.674 177.584 0.001 0.000 1.084 492 A CA -0.296 51.720 52.037 -0.036 0.000 0.781 492 A CB 0.143 18.953 19.000 -0.318 0.000 1.019 492 A HN 1.152 nan 8.150 nan 0.000 0.490 493 V N 4.787 124.759 119.914 0.097 0.000 2.322 493 V HA 0.141 4.254 4.120 -0.012 0.000 0.258 493 V C 0.048 176.218 176.094 0.127 0.000 1.074 493 V CA 0.184 62.516 62.300 0.052 0.000 0.909 493 V CB -0.100 31.721 31.823 -0.004 0.000 1.090 493 V HN 0.648 nan 8.190 nan 0.000 0.486 494 I N 4.833 125.463 120.570 0.101 0.000 2.291 494 I HA 0.440 4.603 4.170 -0.012 0.000 0.292 494 I C 0.739 176.915 176.117 0.099 0.000 1.064 494 I CA 0.065 61.448 61.300 0.138 0.000 1.269 494 I CB 0.989 39.059 38.000 0.117 0.000 1.418 494 I HN 0.604 nan 8.210 nan 0.000 0.485 495 A N 7.196 130.076 122.820 0.099 0.000 2.260 495 A HA 0.631 4.944 4.320 -0.012 0.000 0.308 495 A C -0.364 177.283 177.584 0.105 0.000 1.254 495 A CA -0.431 51.648 52.037 0.071 0.000 0.874 495 A CB 0.680 19.698 19.000 0.031 0.000 1.153 495 A HN 0.462 nan 8.150 nan 0.000 0.527 496 V N 2.693 122.667 119.914 0.099 0.000 2.370 496 V HA 0.687 4.800 4.120 -0.012 0.000 0.279 496 V C 0.441 176.587 176.094 0.087 0.000 1.029 496 V CA -0.081 62.302 62.300 0.137 0.000 0.870 496 V CB 1.206 33.104 31.823 0.124 0.000 0.984 496 V HN 0.975 nan 8.190 nan 0.000 0.451 497 T N 4.049 118.678 114.554 0.124 0.000 2.894 497 T HA 0.410 4.752 4.350 -0.012 0.000 0.309 497 T C 0.578 175.354 174.700 0.127 0.000 1.208 497 T CA -0.585 61.571 62.100 0.094 0.000 1.016 497 T CB 1.891 70.804 68.868 0.075 0.000 1.192 497 T HN 0.640 nan 8.240 nan 0.000 0.491 498 R N 0.880 121.442 120.500 0.104 0.000 2.254 498 R HA 0.171 4.504 4.340 -0.012 0.000 0.195 498 R C 0.757 177.099 176.300 0.069 0.000 0.957 498 R CA 0.078 56.240 56.100 0.105 0.000 1.024 498 R CB 0.231 30.591 30.300 0.101 0.000 0.952 498 R HN 0.474 nan 8.270 nan 0.000 0.484 499 S N 0.720 116.458 115.700 0.063 0.000 2.416 499 S HA 0.231 4.694 4.470 -0.012 0.000 0.302 499 S C 1.210 175.846 174.600 0.059 0.000 1.120 499 S CA -0.284 57.946 58.200 0.049 0.000 1.067 499 S CB 1.203 64.427 63.200 0.039 0.000 1.057 499 S HN 0.329 nan 8.310 nan 0.000 0.518 500 A N 4.594 127.450 122.820 0.060 0.000 1.917 500 A HA -0.217 4.096 4.320 -0.012 0.000 0.219 500 A C 2.106 179.738 177.584 0.080 0.000 1.182 500 A CA 2.135 54.222 52.037 0.084 0.000 0.633 500 A CB -0.908 18.136 19.000 0.073 0.000 0.819 500 A HN 0.902 nan 8.150 nan 0.000 0.448 501 Q N -0.684 119.149 119.800 0.055 0.000 1.990 501 Q HA -0.048 4.285 4.340 -0.012 0.000 0.200 501 Q C 2.205 178.226 176.000 0.035 0.000 0.980 501 Q CA 1.888 57.718 55.803 0.045 0.000 0.832 501 Q CB -0.455 28.301 28.738 0.031 0.000 0.897 501 Q HN 0.559 nan 8.270 nan 0.000 0.427 502 A N 0.876 123.714 122.820 0.029 0.000 1.917 502 A HA -0.227 4.086 4.320 -0.012 0.000 0.219 502 A C 2.341 179.926 177.584 0.003 0.000 1.182 502 A CA 2.024 54.071 52.037 0.016 0.000 0.633 502 A CB -1.328 17.684 19.000 0.019 0.000 0.819 502 A HN 0.621 nan 8.150 nan 0.000 0.448 503 A N -0.362 122.472 122.820 0.023 0.000 1.948 503 A HA -0.219 4.094 4.320 -0.012 0.000 0.220 503 A C 2.265 179.810 177.584 -0.066 0.000 1.177 503 A CA 1.722 53.763 52.037 0.006 0.000 0.636 503 A CB -0.459 18.595 19.000 0.089 0.000 0.815 503 A HN 0.609 nan 8.150 nan 0.000 0.449 504 R N -0.954 119.552 120.500 0.011 0.000 2.073 504 R HA -0.067 4.266 4.340 -0.012 0.000 0.229 504 R C 2.330 178.652 176.300 0.036 0.000 1.120 504 R CA 1.425 57.560 56.100 0.058 0.000 0.967 504 R CB -0.294 30.066 30.300 0.099 0.000 0.862 504 R HN 0.665 nan 8.270 nan 0.000 0.436 505 Q N 0.206 120.012 119.800 0.010 0.000 2.297 505 Q HA -0.033 4.300 4.340 -0.012 0.000 0.204 505 Q C 1.933 177.929 176.000 -0.006 0.000 0.962 505 Q CA 0.647 56.460 55.803 0.018 0.000 0.879 505 Q CB 0.245 28.991 28.738 0.012 0.000 0.947 505 Q HN 0.113 nan 8.270 nan 0.000 0.462 506 V N 0.672 120.541 119.914 -0.075 0.000 2.759 506 V HA -0.208 3.905 4.120 -0.012 0.000 0.256 506 V C 1.690 177.708 176.094 -0.126 0.000 1.080 506 V CA 1.281 63.516 62.300 -0.108 0.000 1.101 506 V CB -0.557 31.187 31.823 -0.131 0.000 0.698 506 V HN 0.457 nan 8.190 nan 0.000 0.477 507 H N -0.942 118.106 119.070 -0.036 0.000 2.518 507 H HA -0.121 4.426 4.556 -0.014 0.000 0.294 507 H C 1.963 177.269 175.328 -0.037 0.000 1.083 507 H CA 1.110 57.127 56.048 -0.053 0.000 1.264 507 H CB 0.005 29.753 29.762 -0.023 0.000 1.370 507 H HN 0.278 nan 8.280 nan 0.000 0.560 508 L N -0.243 121.038 121.223 0.096 0.000 2.465 508 L HA -0.030 4.303 4.340 -0.012 0.000 0.224 508 L C 0.516 177.401 176.870 0.025 0.000 1.145 508 L CA 0.487 55.372 54.840 0.075 0.000 0.834 508 L CB -0.116 41.989 42.059 0.077 0.000 0.944 508 L HN 0.139 nan 8.230 nan 0.000 0.451 509 C N 0.390 119.682 119.300 -0.014 0.000 2.281 509 C HA 0.378 4.831 4.460 -0.012 0.000 0.323 509 C C 0.867 175.813 174.990 -0.075 0.000 1.270 509 C CA -1.390 57.604 59.018 -0.041 0.000 1.559 509 C CB 0.651 28.359 27.740 -0.054 0.000 2.239 509 C HN 0.315 nan 8.230 nan 0.000 0.488 510 R N 2.083 122.550 120.500 -0.056 0.000 2.566 510 R HA 0.309 4.642 4.340 -0.012 0.000 0.273 510 R C 1.280 177.507 176.300 -0.121 0.000 0.981 510 R CA 1.833 57.890 56.100 -0.072 0.000 1.091 510 R CB 0.002 30.288 30.300 -0.025 0.000 0.924 510 R HN 1.238 nan 8.270 nan 0.000 0.411 511 G N 2.279 110.952 108.800 -0.212 0.000 2.157 511 G HA2 -0.246 3.707 3.960 -0.012 0.000 0.248 511 G HA3 -0.246 3.707 3.960 -0.012 0.000 0.248 511 G C -0.252 174.407 174.900 -0.401 0.000 0.979 511 G CA 0.085 45.044 45.100 -0.235 0.000 0.650 511 G HN 0.535 nan 8.290 nan 0.000 0.529 512 V N 0.727 120.340 119.914 -0.501 0.000 2.439 512 V HA 0.705 4.818 4.120 -0.012 0.000 0.282 512 V C -0.128 175.519 176.094 -0.745 0.000 1.039 512 V CA -0.509 61.539 62.300 -0.420 0.000 0.913 512 V CB 1.179 32.870 31.823 -0.220 0.000 0.983 512 V HN 0.212 nan 8.190 nan 0.000 0.460 513 F N 6.303 126.222 119.950 -0.052 0.000 2.366 513 F HA 0.480 5.002 4.527 -0.008 0.000 0.366 513 F C -2.170 173.640 175.800 0.016 0.000 1.096 513 F CA -2.516 55.483 58.000 -0.000 0.000 1.060 513 F CB 1.666 40.650 39.000 -0.027 0.000 1.282 513 F HN 0.315 nan 8.300 nan 0.000 0.450 514 P HA 0.346 nan 4.420 nan 0.000 0.284 514 P C -0.960 176.442 177.300 0.169 0.000 1.253 514 P CA -0.287 62.841 63.100 0.047 0.000 0.800 514 P CB 1.850 33.485 31.700 -0.109 0.000 0.961 515 L N 2.868 124.223 121.223 0.220 0.000 2.381 515 L HA 0.416 4.749 4.340 -0.012 0.000 0.274 515 L C -0.095 177.008 176.870 0.389 0.000 0.988 515 L CA -1.230 53.811 54.840 0.334 0.000 0.824 515 L CB 1.988 44.245 42.059 0.329 0.000 1.263 515 L HN 0.232 nan 8.230 nan 0.000 0.410 516 L N 3.617 125.090 121.223 0.417 0.000 2.276 516 L HA 0.362 4.695 4.340 -0.012 0.000 0.286 516 L C -0.963 176.047 176.870 0.234 0.000 1.061 516 L CA 0.084 55.100 54.840 0.294 0.000 0.807 516 L CB 0.757 42.963 42.059 0.246 0.000 1.177 516 L HN 0.395 nan 8.230 nan 0.000 0.429 517 Y N 4.867 125.136 120.300 -0.052 0.000 2.331 517 Y HA 0.469 5.012 4.550 -0.012 0.000 0.338 517 Y C 0.796 176.542 175.900 -0.257 0.000 0.992 517 Y CA -0.270 57.619 58.100 -0.351 0.000 1.121 517 Y CB 1.183 39.449 38.460 -0.323 0.000 1.184 517 Y HN 0.759 nan 8.280 nan 0.000 0.469 518 R N 1.805 121.825 120.500 -0.800 0.000 2.250 518 R HA 0.114 4.447 4.340 -0.012 0.000 0.194 518 R C -0.220 175.755 176.300 -0.542 0.000 0.927 518 R CA -0.152 55.640 56.100 -0.513 0.000 1.052 518 R CB 0.318 30.396 30.300 -0.370 0.000 1.055 518 R HN 0.585 nan 8.270 nan 0.000 0.537 519 E N 2.819 122.484 120.200 -0.893 0.000 2.437 519 E HA 0.060 4.402 4.350 -0.012 0.000 0.263 519 E C -2.219 174.244 176.600 -0.227 0.000 1.030 519 E CA -1.590 54.507 56.400 -0.505 0.000 0.934 519 E CB -0.083 29.334 29.700 -0.471 0.000 0.943 519 E HN -0.003 nan 8.360 nan 0.000 0.444 520 P HA 0.168 nan 4.420 nan 0.000 0.271 520 P C -2.409 174.909 177.300 0.030 0.000 1.218 520 P CA -1.188 61.894 63.100 -0.030 0.000 0.780 520 P CB -0.445 31.236 31.700 -0.030 0.000 0.901 521 P HA -0.003 nan 4.420 nan 0.000 0.265 521 P C 0.105 177.443 177.300 0.062 0.000 1.187 521 P CA 0.479 63.629 63.100 0.084 0.000 0.766 521 P CB 0.330 32.083 31.700 0.088 0.000 0.820 522 E N 1.313 121.550 120.200 0.062 0.000 2.391 522 E HA 0.146 4.489 4.350 -0.012 0.000 0.255 522 E C 1.270 177.905 176.600 0.058 0.000 1.187 522 E CA -0.245 56.183 56.400 0.046 0.000 0.941 522 E CB 0.452 30.170 29.700 0.030 0.000 1.010 522 E HN 0.404 nan 8.360 nan 0.000 0.458 523 A N 1.624 124.473 122.820 0.047 0.000 1.855 523 A HA -0.058 4.254 4.320 -0.012 0.000 0.215 523 A C 1.298 178.928 177.584 0.076 0.000 1.191 523 A CA 0.791 52.860 52.037 0.052 0.000 0.613 523 A CB -0.382 18.640 19.000 0.036 0.000 0.829 523 A HN 0.551 nan 8.150 nan 0.000 0.442 524 I N -0.576 120.035 120.570 0.069 0.000 2.363 524 I HA -0.028 4.135 4.170 -0.012 0.000 0.292 524 I C 0.980 177.171 176.117 0.122 0.000 1.075 524 I CA -0.405 60.950 61.300 0.092 0.000 1.333 524 I CB 0.752 38.786 38.000 0.057 0.000 1.415 524 I HN 0.648 nan 8.210 nan 0.000 0.502 525 W N 6.516 127.810 121.300 -0.011 0.000 2.302 525 W HA -0.363 4.289 4.660 -0.013 0.000 0.320 525 W C 2.284 178.793 176.519 -0.015 0.000 1.241 525 W CA 2.349 59.682 57.345 -0.019 0.000 1.264 525 W CB -0.059 29.382 29.460 -0.032 0.000 1.154 525 W HN 0.625 nan 8.180 nan 0.000 0.483 526 A N 0.256 123.042 122.820 -0.057 0.000 1.903 526 A HA -0.307 4.005 4.320 -0.012 0.000 0.219 526 A C 1.791 179.231 177.584 -0.239 0.000 1.191 526 A CA 2.431 54.326 52.037 -0.237 0.000 0.638 526 A CB -1.206 17.771 19.000 -0.039 0.000 0.823 526 A HN 0.383 nan 8.150 nan 0.000 0.451 527 D N -0.477 119.849 120.400 -0.122 0.000 2.104 527 D HA -0.152 4.481 4.640 -0.012 0.000 0.194 527 D C 1.620 177.837 176.300 -0.139 0.000 0.994 527 D CA 1.695 55.638 54.000 -0.096 0.000 0.830 527 D CB -0.601 40.178 40.800 -0.034 0.000 0.959 527 D HN 0.570 nan 8.370 nan 0.000 0.452 528 D N -0.074 120.227 120.400 -0.166 0.000 2.116 528 D HA -0.138 4.495 4.640 -0.012 0.000 0.193 528 D C 2.087 178.206 176.300 -0.300 0.000 0.998 528 D CA 0.837 54.733 54.000 -0.174 0.000 0.836 528 D CB 0.081 40.808 40.800 -0.121 0.000 0.951 528 D HN -0.066 nan 8.370 nan 0.000 0.449 529 V N 0.687 120.306 119.914 -0.493 0.000 2.255 529 V HA -0.258 3.855 4.120 -0.012 0.000 0.247 529 V C 1.888 177.807 176.094 -0.291 0.000 1.051 529 V CA 2.140 64.148 62.300 -0.488 0.000 1.018 529 V CB -0.549 30.843 31.823 -0.718 0.000 0.641 529 V HN 0.252 nan 8.190 nan 0.000 0.445 530 D N -0.364 119.900 120.400 -0.227 0.000 2.117 530 D HA -0.134 4.499 4.640 -0.012 0.000 0.197 530 D C 2.403 178.651 176.300 -0.087 0.000 0.987 530 D CA 1.048 54.969 54.000 -0.131 0.000 0.829 530 D CB -0.326 40.418 40.800 -0.094 0.000 0.961 530 D HN 0.360 nan 8.370 nan 0.000 0.460 531 R N 0.580 121.032 120.500 -0.081 0.000 2.091 531 R HA -0.042 4.290 4.340 -0.012 0.000 0.238 531 R C 2.362 178.646 176.300 -0.027 0.000 1.136 531 R CA 0.765 56.861 56.100 -0.006 0.000 0.959 531 R CB -0.318 30.010 30.300 0.047 0.000 0.856 531 R HN 0.269 nan 8.270 nan 0.000 0.437 532 R N 0.326 120.679 120.500 -0.245 0.000 2.073 532 R HA -0.085 4.248 4.340 -0.012 0.000 0.234 532 R C 2.450 178.708 176.300 -0.070 0.000 1.134 532 R CA 1.443 57.318 56.100 -0.376 0.000 0.952 532 R CB -0.543 29.427 30.300 -0.549 0.000 0.850 532 R HN 0.026 nan 8.270 nan 0.000 0.433 533 V N 1.100 120.968 119.914 -0.077 0.000 2.255 533 V HA -0.291 3.822 4.120 -0.012 0.000 0.247 533 V C 2.291 178.395 176.094 0.018 0.000 1.051 533 V CA 1.854 64.138 62.300 -0.026 0.000 1.018 533 V CB -0.538 31.256 31.823 -0.049 0.000 0.641 533 V HN 0.256 nan 8.190 nan 0.000 0.445 534 Q N -0.825 118.991 119.800 0.027 0.000 2.112 534 Q HA -0.227 4.106 4.340 -0.012 0.000 0.206 534 Q C 1.922 177.985 176.000 0.105 0.000 0.987 534 Q CA 2.115 57.950 55.803 0.054 0.000 0.858 534 Q CB -0.745 28.028 28.738 0.057 0.000 0.905 534 Q HN 0.668 nan 8.270 nan 0.000 0.420 535 F N -0.010 119.954 119.950 0.022 0.000 2.069 535 F HA -0.157 4.362 4.527 -0.012 0.000 0.298 535 F C 1.989 177.828 175.800 0.065 0.000 1.113 535 F CA 1.982 60.031 58.000 0.082 0.000 1.214 535 F CB -0.878 38.233 39.000 0.185 0.000 0.978 535 F HN 0.136 nan 8.300 nan 0.000 0.474 536 G N 0.936 109.744 108.800 0.013 0.000 2.529 536 G HA2 -0.315 3.638 3.960 -0.012 0.000 0.219 536 G HA3 -0.315 3.638 3.960 -0.012 0.000 0.219 536 G C 1.865 176.707 174.900 -0.095 0.000 1.177 536 G CA 1.521 46.583 45.100 -0.063 0.000 0.773 536 G HN 0.498 nan 8.290 nan 0.000 0.573 537 I N 0.170 120.710 120.570 -0.050 0.000 2.127 537 I HA -0.172 3.991 4.170 -0.012 0.000 0.241 537 I C 2.746 178.816 176.117 -0.078 0.000 1.075 537 I CA 1.607 62.882 61.300 -0.042 0.000 1.334 537 I CB -0.308 37.681 38.000 -0.019 0.000 1.040 537 I HN 0.289 nan 8.210 nan 0.000 0.405 538 E N 0.589 120.731 120.200 -0.096 0.000 2.023 538 E HA -0.230 4.113 4.350 -0.012 0.000 0.196 538 E C 2.266 178.754 176.600 -0.187 0.000 1.003 538 E CA 2.072 58.404 56.400 -0.113 0.000 0.809 538 E CB 0.055 29.708 29.700 -0.077 0.000 0.755 538 E HN 0.419 nan 8.360 nan 0.000 0.449 539 S N 0.113 115.621 115.700 -0.320 0.000 2.374 539 S HA -0.196 4.267 4.470 -0.012 0.000 0.227 539 S C 1.990 176.432 174.600 -0.263 0.000 1.037 539 S CA 1.032 59.032 58.200 -0.333 0.000 1.024 539 S CB -0.899 62.027 63.200 -0.457 0.000 0.861 539 S HN 0.515 nan 8.310 nan 0.000 0.456 540 G N 2.117 110.815 108.800 -0.170 0.000 2.545 540 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.217 540 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.217 540 G C 1.388 176.187 174.900 -0.167 0.000 1.218 540 G CA 1.304 46.352 45.100 -0.087 0.000 0.787 540 G HN 0.457 nan 8.290 nan 0.000 0.571 541 K N -0.320 120.009 120.400 -0.118 0.000 2.034 541 K HA -0.033 4.280 4.320 -0.012 0.000 0.214 541 K C 2.473 178.982 176.600 -0.150 0.000 1.051 541 K CA 1.247 57.471 56.287 -0.106 0.000 0.931 541 K CB -0.444 32.012 32.500 -0.073 0.000 0.715 541 K HN 0.237 nan 8.250 nan 0.000 0.446 542 L N 1.021 122.140 121.223 -0.174 0.000 2.042 542 L HA -0.218 4.115 4.340 -0.012 0.000 0.210 542 L C 1.754 178.482 176.870 -0.236 0.000 1.076 542 L CA 1.686 56.424 54.840 -0.170 0.000 0.749 542 L CB -0.143 41.826 42.059 -0.150 0.000 0.893 542 L HN 0.261 nan 8.230 nan 0.000 0.432 543 R N -0.412 119.845 120.500 -0.405 0.000 2.320 543 R HA 0.150 4.483 4.340 -0.012 0.000 0.211 543 R C 1.039 177.025 176.300 -0.524 0.000 0.931 543 R CA 0.576 56.344 56.100 -0.554 0.000 1.071 543 R CB -0.093 29.636 30.300 -0.951 0.000 1.025 543 R HN 0.473 nan 8.270 nan 0.000 0.495 544 G N 1.240 109.843 108.800 -0.328 0.000 2.221 544 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.265 544 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.265 544 G C 0.385 175.273 174.900 -0.019 0.000 1.041 544 G CA 0.039 45.051 45.100 -0.148 0.000 0.807 544 G HN 0.489 nan 8.290 nan 0.000 0.502 545 F N -0.687 119.189 119.950 -0.123 0.000 2.473 545 F HA 0.335 4.858 4.527 -0.007 0.000 0.294 545 F C 1.404 177.136 175.800 -0.114 0.000 1.103 545 F CA 0.217 58.125 58.000 -0.155 0.000 1.442 545 F CB 0.175 39.050 39.000 -0.208 0.000 1.097 545 F HN 0.124 nan 8.300 nan 0.000 0.547 546 L N 0.025 121.298 121.223 0.083 0.000 2.422 546 L HA 0.616 4.949 4.340 -0.012 0.000 0.264 546 L C -0.697 176.172 176.870 -0.002 0.000 0.984 546 L CA -1.122 53.735 54.840 0.029 0.000 0.819 546 L CB 1.861 43.932 42.059 0.020 0.000 1.330 546 L HN -0.260 nan 8.230 nan 0.000 0.410 547 R N 0.845 121.342 120.500 -0.004 0.000 2.803 547 R HA 0.599 4.932 4.340 -0.012 0.000 0.276 547 R C -0.808 175.486 176.300 -0.009 0.000 0.978 547 R CA -1.070 55.024 56.100 -0.010 0.000 0.939 547 R CB 2.537 32.833 30.300 -0.007 0.000 1.179 547 R HN 0.444 nan 8.270 nan 0.000 0.472 548 V N 1.340 121.248 119.914 -0.011 0.000 2.872 548 V HA 0.057 4.170 4.120 -0.012 0.000 0.302 548 V C 1.679 177.770 176.094 -0.006 0.000 1.166 548 V CA 1.398 63.693 62.300 -0.008 0.000 1.298 548 V CB 0.034 31.852 31.823 -0.008 0.000 0.894 548 V HN 1.079 nan 8.190 nan 0.000 0.509 549 G N 2.663 111.460 108.800 -0.005 0.000 2.267 549 G HA2 -0.233 3.720 3.960 -0.012 0.000 0.257 549 G HA3 -0.233 3.720 3.960 -0.012 0.000 0.257 549 G C -0.067 174.830 174.900 -0.004 0.000 0.998 549 G CA 0.247 45.345 45.100 -0.004 0.000 0.620 549 G HN 0.797 nan 8.290 nan 0.000 0.529 550 D N 0.436 120.832 120.400 -0.006 0.000 2.400 550 D HA 0.498 5.131 4.640 -0.012 0.000 0.238 550 D C 1.010 177.304 176.300 -0.010 0.000 1.157 550 D CA 0.139 54.134 54.000 -0.009 0.000 0.889 550 D CB 0.664 41.458 40.800 -0.010 0.000 1.199 550 D HN 0.345 nan 8.370 nan 0.000 0.436 551 L N 0.997 122.212 121.223 -0.013 0.000 2.334 551 L HA 0.584 4.917 4.340 -0.012 0.000 0.275 551 L C -0.221 176.636 176.870 -0.022 0.000 1.036 551 L CA -0.835 53.996 54.840 -0.014 0.000 0.807 551 L CB 1.685 43.736 42.059 -0.012 0.000 1.231 551 L HN 0.047 nan 8.230 nan 0.000 0.438 552 V N 3.485 123.387 119.914 -0.020 0.000 2.925 552 V HA 0.496 4.609 4.120 -0.012 0.000 0.311 552 V C -0.751 175.329 176.094 -0.023 0.000 1.104 552 V CA -0.632 61.653 62.300 -0.025 0.000 0.954 552 V CB 2.734 34.547 31.823 -0.018 0.000 1.022 552 V HN 0.383 nan 8.190 nan 0.000 0.427 553 I N 5.370 125.922 120.570 -0.029 0.000 2.354 553 I HA 0.453 4.616 4.170 -0.012 0.000 0.292 553 I C -0.192 175.917 176.117 -0.014 0.000 0.989 553 I CA -0.485 60.802 61.300 -0.022 0.000 1.188 553 I CB 1.489 39.470 38.000 -0.032 0.000 1.342 553 I HN 0.202 nan 8.210 nan 0.000 0.457 554 V N 7.230 127.141 119.914 -0.005 0.000 2.417 554 V HA 0.429 4.541 4.120 -0.012 0.000 0.291 554 V C 0.086 176.185 176.094 0.008 0.000 1.024 554 V CA -0.724 61.575 62.300 -0.002 0.000 0.861 554 V CB 2.262 34.080 31.823 -0.007 0.000 0.985 554 V HN 0.425 nan 8.190 nan 0.000 0.436 555 V N 5.147 125.069 119.914 0.014 0.000 2.384 555 V HA 0.700 4.813 4.120 -0.012 0.000 0.287 555 V C 0.441 176.556 176.094 0.035 0.000 1.020 555 V CA 0.003 62.321 62.300 0.031 0.000 0.850 555 V CB 1.716 33.561 31.823 0.037 0.000 0.987 555 V HN 1.114 nan 8.190 nan 0.000 0.436 556 T N 1.905 116.490 114.554 0.052 0.000 2.573 556 T HA 0.907 5.250 4.350 -0.012 0.000 0.259 556 T C -0.017 174.761 174.700 0.131 0.000 0.886 556 T CA -0.297 61.840 62.100 0.061 0.000 1.110 556 T CB 1.862 70.737 68.868 0.012 0.000 1.421 556 T HN 0.933 nan 8.240 nan 0.000 0.523 557 G N -1.018 107.892 108.800 0.183 0.000 2.672 557 G HA2 0.477 4.430 3.960 -0.012 0.000 0.292 557 G HA3 0.477 4.430 3.960 -0.012 0.000 0.292 557 G C 0.209 175.348 174.900 0.399 0.000 1.375 557 G CA -0.465 44.802 45.100 0.278 0.000 0.890 557 G HN 0.934 nan 8.290 nan 0.000 0.476 558 W N 0.573 122.011 121.300 0.231 0.000 2.584 558 W HA 0.205 4.857 4.660 -0.013 0.000 0.264 558 W C 0.247 176.834 176.519 0.114 0.000 1.264 558 W CA 0.436 57.895 57.345 0.189 0.000 1.306 558 W CB -0.301 29.211 29.460 0.086 0.000 1.110 558 W HN 0.556 nan 8.180 nan 0.000 0.606 559 R N -0.845 119.281 120.500 -0.622 0.000 2.734 559 R HA 0.592 4.925 4.340 -0.012 0.000 0.271 559 R C -3.278 172.455 176.300 -0.944 0.000 1.021 559 R CA -1.913 53.493 56.100 -1.156 0.000 0.893 559 R CB 0.053 29.433 30.300 -1.534 0.000 1.244 559 R HN -0.379 nan 8.270 nan 0.000 0.464 560 P HA 0.471 nan 4.420 nan 0.000 0.274 560 P C -0.313 176.819 177.300 -0.281 0.000 1.256 560 P CA 0.564 63.348 63.100 -0.527 0.000 0.795 560 P CB 0.611 31.894 31.700 -0.695 0.000 1.038 561 G N -0.516 108.247 108.800 -0.061 0.000 2.690 561 G HA2 0.081 4.034 3.960 -0.012 0.000 0.686 561 G HA3 0.081 4.034 3.960 -0.012 0.000 0.686 561 G C -0.174 174.786 174.900 0.101 0.000 1.277 561 G CA -0.252 44.861 45.100 0.022 0.000 0.799 561 G HN 0.728 nan 8.290 nan 0.000 0.613 562 S N -0.162 115.573 115.700 0.058 0.000 2.614 562 S HA 0.692 5.155 4.470 -0.012 0.000 0.265 562 S C 1.679 176.214 174.600 -0.109 0.000 1.303 562 S CA 1.195 59.402 58.200 0.012 0.000 1.000 562 S CB 1.398 64.589 63.200 -0.015 0.000 0.935 562 S HN 2.918 nan 8.310 nan 0.000 0.551 563 G N 0.742 109.448 108.800 -0.157 0.000 2.157 563 G HA2 -0.230 3.723 3.960 -0.012 0.000 0.248 563 G HA3 -0.230 3.723 3.960 -0.012 0.000 0.248 563 G C 0.030 174.651 174.900 -0.466 0.000 0.979 563 G CA 0.511 45.407 45.100 -0.340 0.000 0.650 563 G HN 0.859 nan 8.290 nan 0.000 0.529 564 Y N 1.138 121.435 120.300 -0.005 0.000 2.696 564 Y HA 0.390 4.934 4.550 -0.010 0.000 0.260 564 Y C 1.418 177.383 175.900 0.107 0.000 1.165 564 Y CA -0.052 58.063 58.100 0.025 0.000 1.189 564 Y CB 0.496 38.783 38.460 -0.289 0.000 1.180 564 Y HN 0.136 nan 8.280 nan 0.000 0.538 565 T N 3.271 117.937 114.554 0.186 0.000 2.934 565 T HA -0.025 4.318 4.350 -0.012 0.000 0.306 565 T C 0.937 175.770 174.700 0.221 0.000 1.042 565 T CA 0.635 62.842 62.100 0.179 0.000 1.145 565 T CB 0.107 69.043 68.868 0.113 0.000 0.982 565 T HN 0.667 nan 8.240 nan 0.000 0.544 566 N N 2.002 120.841 118.700 0.231 0.000 1.975 566 N HA 0.030 4.763 4.740 -0.012 0.000 0.220 566 N C -0.755 174.850 175.510 0.159 0.000 1.413 566 N CA -0.181 52.993 53.050 0.208 0.000 0.722 566 N CB -0.080 38.576 38.487 0.282 0.000 1.151 566 N HN 0.503 nan 8.380 nan 0.000 0.557 567 I N 1.374 122.030 120.570 0.144 0.000 2.569 567 I HA 0.504 4.667 4.170 -0.012 0.000 0.296 567 I C -0.526 175.636 176.117 0.074 0.000 1.028 567 I CA -0.692 60.672 61.300 0.107 0.000 1.082 567 I CB 2.270 40.340 38.000 0.116 0.000 1.264 567 I HN -0.010 nan 8.210 nan 0.000 0.429 568 M N 5.983 125.616 119.600 0.055 0.000 2.327 568 M HA 0.559 5.032 4.480 -0.012 0.000 0.298 568 M C -1.648 174.669 176.300 0.028 0.000 1.065 568 M CA -0.379 54.944 55.300 0.038 0.000 0.916 568 M CB 2.216 34.838 32.600 0.036 0.000 1.630 568 M HN 0.654 nan 8.290 nan 0.000 0.442 569 R N 2.621 123.133 120.500 0.019 0.000 2.686 569 R HA 0.702 5.034 4.340 -0.012 0.000 0.283 569 R C -1.414 174.889 176.300 0.006 0.000 0.978 569 R CA -0.902 55.206 56.100 0.012 0.000 0.897 569 R CB 2.793 33.098 30.300 0.009 0.000 1.192 569 R HN 0.505 nan 8.270 nan 0.000 0.457 570 V N 4.839 124.756 119.914 0.005 0.000 2.370 570 V HA 0.449 4.562 4.120 -0.012 0.000 0.279 570 V C -0.180 175.913 176.094 -0.001 0.000 1.029 570 V CA -0.463 61.838 62.300 0.001 0.000 0.870 570 V CB 1.154 32.979 31.823 0.003 0.000 0.984 570 V HN 0.495 nan 8.190 nan 0.000 0.451 571 L N 4.090 125.310 121.223 -0.004 0.000 2.354 571 L HA 0.708 5.040 4.340 -0.012 0.000 0.264 571 L C 0.049 176.915 176.870 -0.006 0.000 1.008 571 L CA -0.567 54.270 54.840 -0.005 0.000 0.819 571 L CB 2.590 44.645 42.059 -0.007 0.000 1.339 571 L HN 0.684 nan 8.230 nan 0.000 0.420 572 S N 1.165 116.862 115.700 -0.005 0.000 2.525 572 S HA 0.695 5.157 4.470 -0.012 0.000 0.290 572 S C -0.289 174.307 174.600 -0.006 0.000 1.152 572 S CA -0.826 57.371 58.200 -0.005 0.000 1.072 572 S CB 1.667 64.865 63.200 -0.003 0.000 1.027 572 S HN 0.327 nan 8.310 nan 0.000 0.500 573 I N 0.000 120.566 120.570 -0.007 0.000 2.984 573 I HA 0.000 4.163 4.170 -0.012 0.000 0.288 573 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 573 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 573 I HN 0.000 nan 8.210 nan 0.000 0.494