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 2vgf_1_C DATA FIRST_RESID 57 DATA SEQUENCE QQQQLPAAMA DTFLEHLCLL DIDSEPVAAR STSIIATIGP ASRSVERLKE DATA SEQUENCE MIKAGMNIAR LNFSHGSHEY HAESIANVRE AVESFAGSPL SYRPVAIALD DATA SEQUENCE TKGPEIRTGI LQGGPESEVE 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 MITKPRPMRA 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 0.000 176.005 176.000 0.009 0.000 1.003 57 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 57 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 58 Q N 0.130 119.939 119.800 0.014 0.000 2.699 58 Q HA 0.474 4.815 4.340 0.002 0.000 0.240 58 Q C -0.752 175.264 176.000 0.027 0.000 1.033 58 Q CA -0.655 55.157 55.803 0.016 0.000 0.938 58 Q CB 0.743 29.490 28.738 0.014 0.000 1.312 58 Q HN 0.464 nan 8.270 nan 0.000 0.507 59 Q N 0.771 120.589 119.800 0.031 0.000 2.385 59 Q HA -0.308 4.034 4.340 0.002 0.000 0.311 59 Q C -0.863 175.179 176.000 0.069 0.000 1.259 59 Q CA 0.389 56.223 55.803 0.051 0.000 0.921 59 Q CB -1.517 27.254 28.738 0.055 0.000 1.209 59 Q HN 0.460 nan 8.270 nan 0.000 0.473 60 Q N -1.580 118.246 119.800 0.043 0.000 2.395 60 Q HA -0.253 4.088 4.340 0.002 0.000 0.326 60 Q C 0.717 176.756 176.000 0.064 0.000 1.302 60 Q CA 0.977 56.799 55.803 0.031 0.000 0.949 60 Q CB -0.906 27.843 28.738 0.019 0.000 1.204 60 Q HN 0.453 nan 8.270 nan 0.000 0.444 61 L N 0.365 121.624 121.223 0.061 0.000 2.046 61 L HA -0.084 4.257 4.340 0.002 0.000 0.208 61 L C -0.376 176.535 176.870 0.068 0.000 1.077 61 L CA 2.095 56.981 54.840 0.076 0.000 0.747 61 L CB -1.655 40.439 42.059 0.058 0.000 0.896 61 L HN 0.243 nan 8.230 nan 0.000 0.432 62 P HA -0.123 nan 4.420 nan 0.000 0.216 62 P C 1.573 178.884 177.300 0.018 0.000 1.150 62 P CA 1.751 64.863 63.100 0.020 0.000 0.837 62 P CB -0.027 31.667 31.700 -0.009 0.000 0.786 63 A N 0.288 123.100 122.820 -0.013 0.000 1.898 63 A HA -0.059 4.262 4.320 0.002 0.000 0.216 63 A C 2.337 180.041 177.584 0.200 0.000 1.181 63 A CA 1.891 53.886 52.037 -0.070 0.000 0.620 63 A CB -1.612 17.198 19.000 -0.316 0.000 0.819 63 A HN 0.181 nan 8.150 nan 0.000 0.442 64 A N -0.797 122.177 122.820 0.257 0.000 2.084 64 A HA -0.117 4.204 4.320 0.002 0.000 0.221 64 A C 1.906 179.679 177.584 0.314 0.000 1.161 64 A CA 1.820 54.072 52.037 0.359 0.000 0.653 64 A CB -0.445 18.727 19.000 0.287 0.000 0.802 64 A HN 0.485 nan 8.150 nan 0.000 0.457 65 M N -0.747 118.980 119.600 0.212 0.000 2.383 65 M HA 0.296 4.777 4.480 0.002 0.000 0.247 65 M C 0.856 177.259 176.300 0.170 0.000 1.117 65 M CA 0.113 55.516 55.300 0.171 0.000 0.995 65 M CB -0.775 31.889 32.600 0.107 0.000 1.480 65 M HN 0.354 nan 8.290 nan 0.000 0.485 66 A N 1.017 123.950 122.820 0.189 0.000 2.406 66 A HA 0.099 4.420 4.320 0.002 0.000 0.243 66 A C 0.757 178.473 177.584 0.220 0.000 1.082 66 A CA 0.053 52.167 52.037 0.128 0.000 0.786 66 A CB 0.359 19.366 19.000 0.012 0.000 1.029 66 A HN 0.300 nan 8.150 nan 0.000 0.495 67 D N -0.625 119.866 120.400 0.151 0.000 2.339 67 D HA 0.096 4.737 4.640 0.002 0.000 0.217 67 D C 0.566 176.997 176.300 0.219 0.000 1.050 67 D CA 1.497 55.599 54.000 0.170 0.000 0.856 67 D CB 0.258 41.116 40.800 0.096 0.000 0.922 67 D HN 0.773 nan 8.370 nan 0.000 0.518 68 T N -4.169 110.512 114.554 0.212 0.000 2.762 68 T HA 0.218 4.569 4.350 0.002 0.000 0.301 68 T C 0.354 175.098 174.700 0.073 0.000 1.299 68 T CA -0.813 61.421 62.100 0.222 0.000 1.005 68 T CB 0.772 69.717 68.868 0.128 0.000 1.377 68 T HN -0.157 nan 8.240 nan 0.000 0.504 69 F N 0.454 120.414 119.950 0.016 0.000 2.234 69 F HA 0.154 4.681 4.527 0.001 0.000 0.296 69 F C 1.891 177.631 175.800 -0.100 0.000 1.089 69 F CA 0.798 58.700 58.000 -0.163 0.000 1.343 69 F CB -0.115 38.908 39.000 0.038 0.000 1.040 69 F HN 0.506 nan 8.300 nan 0.000 0.498 70 L N 1.073 122.291 121.223 -0.008 0.000 1.970 70 L HA -0.239 4.102 4.340 0.002 0.000 0.212 70 L C 2.336 179.106 176.870 -0.167 0.000 1.071 70 L CA 2.155 56.945 54.840 -0.083 0.000 0.751 70 L CB -1.205 40.858 42.059 0.007 0.000 0.889 70 L HN 0.267 nan 8.230 nan 0.000 0.432 71 E N -1.400 118.733 120.200 -0.111 0.000 2.065 71 E HA -0.385 3.966 4.350 0.002 0.000 0.201 71 E C 2.223 178.706 176.600 -0.194 0.000 1.016 71 E CA 1.743 58.074 56.400 -0.114 0.000 0.818 71 E CB -0.263 29.406 29.700 -0.052 0.000 0.749 71 E HN 0.763 nan 8.360 nan 0.000 0.453 72 H N 0.140 118.950 119.070 -0.433 0.000 2.390 72 H HA -0.127 4.430 4.556 0.002 0.000 0.298 72 H C 2.064 177.107 175.328 -0.475 0.000 1.106 72 H CA 1.745 57.466 56.048 -0.546 0.000 1.297 72 H CB -0.147 28.980 29.762 -1.058 0.000 1.375 72 H HN 0.135 nan 8.280 nan 0.000 0.509 73 L N -0.676 120.234 121.223 -0.520 0.000 2.005 73 L HA -0.216 4.125 4.340 0.002 0.000 0.207 73 L C 2.679 179.337 176.870 -0.353 0.000 1.072 73 L CA 1.247 55.792 54.840 -0.491 0.000 0.744 73 L CB -0.592 41.213 42.059 -0.423 0.000 0.895 73 L HN 0.499 nan 8.230 nan 0.000 0.433 74 C N 0.061 119.205 119.300 -0.259 0.000 2.398 74 C HA -0.201 4.260 4.460 0.002 0.000 0.279 74 C C 2.280 177.161 174.990 -0.182 0.000 1.250 74 C CA 0.619 59.529 59.018 -0.180 0.000 1.786 74 C CB -1.011 26.651 27.740 -0.131 0.000 2.018 74 C HN 0.413 nan 8.230 nan 0.000 0.494 75 L N 0.109 121.193 121.223 -0.232 0.000 2.653 75 L HA 0.239 4.580 4.340 0.002 0.000 0.232 75 L C 0.292 177.036 176.870 -0.210 0.000 1.169 75 L CA -0.023 54.703 54.840 -0.189 0.000 0.951 75 L CB -0.462 41.504 42.059 -0.155 0.000 1.181 75 L HN 0.332 nan 8.230 nan 0.000 0.460 76 L N 0.969 122.043 121.223 -0.248 0.000 2.331 76 L HA 0.191 4.532 4.340 0.002 0.000 0.278 76 L C -0.229 176.561 176.870 -0.134 0.000 1.106 76 L CA 0.108 54.813 54.840 -0.224 0.000 0.824 76 L CB 0.837 42.749 42.059 -0.244 0.000 1.142 76 L HN 0.013 nan 8.230 nan 0.000 0.443 77 D N 3.670 124.011 120.400 -0.097 0.000 2.471 77 D HA 0.168 4.810 4.640 0.002 0.000 0.245 77 D C 0.928 177.200 176.300 -0.048 0.000 1.116 77 D CA -0.543 53.417 54.000 -0.066 0.000 0.853 77 D CB 1.446 42.215 40.800 -0.052 0.000 1.123 77 D HN 0.498 nan 8.370 nan 0.000 0.540 78 I N 0.273 120.817 120.570 -0.043 0.000 2.657 78 I HA -0.082 4.089 4.170 0.002 0.000 0.261 78 I C 0.070 176.173 176.117 -0.023 0.000 1.212 78 I CA 1.111 62.393 61.300 -0.031 0.000 1.453 78 I CB 0.226 38.208 38.000 -0.029 0.000 1.092 78 I HN 0.059 nan 8.210 nan 0.000 0.452 79 D N 1.220 121.607 120.400 -0.022 0.000 2.340 79 D HA 0.080 4.721 4.640 0.002 0.000 0.217 79 D C 0.599 176.893 176.300 -0.011 0.000 1.081 79 D CA 0.297 54.288 54.000 -0.015 0.000 0.842 79 D CB 0.523 41.315 40.800 -0.014 0.000 0.934 79 D HN 0.239 nan 8.370 nan 0.000 0.511 80 S N 1.613 117.305 115.700 -0.014 0.000 2.473 80 S HA 0.074 4.545 4.470 0.002 0.000 0.312 80 S C 0.144 174.744 174.600 -0.001 0.000 1.087 80 S CA -0.583 57.612 58.200 -0.007 0.000 1.077 80 S CB 0.216 63.410 63.200 -0.010 0.000 1.065 80 S HN -0.107 nan 8.310 nan 0.000 0.510 81 E N 4.850 125.051 120.200 0.002 0.000 2.392 81 E HA 0.260 4.611 4.350 0.002 0.000 0.264 81 E C -2.211 174.396 176.600 0.011 0.000 1.024 81 E CA -2.214 54.190 56.400 0.006 0.000 0.903 81 E CB 0.076 29.781 29.700 0.007 0.000 0.963 81 E HN 0.443 nan 8.360 nan 0.000 0.432 82 P HA 0.117 nan 4.420 nan 0.000 0.272 82 P C -0.421 176.891 177.300 0.020 0.000 1.240 82 P CA -0.248 62.863 63.100 0.017 0.000 0.791 82 P CB 0.658 32.362 31.700 0.007 0.000 0.978 83 V N 0.769 120.698 119.914 0.024 0.000 3.138 83 V HA 0.578 4.700 4.120 0.002 0.000 0.307 83 V C -1.063 175.045 176.094 0.025 0.000 0.985 83 V CA 0.157 62.472 62.300 0.025 0.000 1.291 83 V CB 0.209 32.044 31.823 0.019 0.000 0.933 83 V HN 0.813 nan 8.190 nan 0.000 0.504 84 A N 2.205 125.045 122.820 0.033 0.000 2.590 84 A HA 0.808 5.129 4.320 0.002 0.000 0.309 84 A C -0.227 177.376 177.584 0.030 0.000 1.039 84 A CA 0.122 52.166 52.037 0.011 0.000 0.824 84 A CB 0.754 19.756 19.000 0.003 0.000 1.247 84 A HN 1.689 nan 8.150 nan 0.000 0.394 85 A N 2.005 124.809 122.820 -0.026 0.000 2.561 85 A HA 0.500 4.821 4.320 0.002 0.000 0.234 85 A C 0.814 178.498 177.584 0.166 0.000 1.055 85 A CA 0.771 52.827 52.037 0.031 0.000 0.756 85 A CB -0.096 18.583 19.000 -0.534 0.000 0.986 85 A HN 1.606 nan 8.150 nan 0.000 0.505 86 R N 1.465 122.117 120.500 0.254 0.000 2.490 86 R HA 0.402 4.743 4.340 0.002 0.000 0.280 86 R C 0.644 177.129 176.300 0.307 0.000 1.077 86 R CA 0.239 56.460 56.100 0.202 0.000 1.065 86 R CB 0.481 30.811 30.300 0.049 0.000 1.003 86 R HN 0.604 nan 8.270 nan 0.000 0.470 87 S N 0.745 116.542 115.700 0.161 0.000 2.502 87 S HA -0.002 4.469 4.470 0.002 0.000 0.228 87 S C 0.377 174.947 174.600 -0.051 0.000 1.061 87 S CA -0.161 58.056 58.200 0.028 0.000 0.935 87 S CB -0.073 63.159 63.200 0.054 0.000 0.809 87 S HN 0.652 nan 8.310 nan 0.000 0.510 88 T N 4.111 118.671 114.554 0.010 0.000 2.792 88 T HA 0.253 4.605 4.350 0.002 0.000 0.286 88 T C 0.032 174.739 174.700 0.012 0.000 0.970 88 T CA 0.161 62.266 62.100 0.008 0.000 1.187 88 T CB 0.131 69.011 68.868 0.020 0.000 0.915 88 T HN 0.319 nan 8.240 nan 0.000 0.529 89 S N 3.250 118.950 115.700 -0.001 0.000 2.601 89 S HA 0.506 4.978 4.470 0.002 0.000 0.271 89 S C 0.268 174.869 174.600 0.003 0.000 1.305 89 S CA -0.779 57.416 58.200 -0.009 0.000 1.022 89 S CB 0.741 63.941 63.200 0.000 0.000 0.940 89 S HN 0.532 nan 8.310 nan 0.000 0.525 90 I N 1.853 122.415 120.570 -0.013 0.000 2.404 90 I HA 0.425 4.597 4.170 0.002 0.000 0.293 90 I C -0.739 175.385 176.117 0.011 0.000 0.992 90 I CA -0.397 60.910 61.300 0.011 0.000 1.149 90 I CB 1.264 39.277 38.000 0.021 0.000 1.315 90 I HN 0.445 nan 8.210 nan 0.000 0.446 91 I N 5.852 126.447 120.570 0.042 0.000 2.362 91 I HA 0.559 4.730 4.170 0.002 0.000 0.289 91 I C -0.045 176.116 176.117 0.073 0.000 0.994 91 I CA -0.424 60.923 61.300 0.079 0.000 1.158 91 I CB 1.597 39.677 38.000 0.133 0.000 1.315 91 I HN 0.562 nan 8.210 nan 0.000 0.451 92 A N 4.493 127.355 122.820 0.070 0.000 2.331 92 A HA 0.708 5.029 4.320 0.002 0.000 0.320 92 A C -0.153 177.483 177.584 0.086 0.000 1.138 92 A CA -0.486 51.591 52.037 0.068 0.000 0.790 92 A CB 0.968 19.998 19.000 0.050 0.000 1.206 92 A HN 0.625 nan 8.150 nan 0.000 0.470 93 T N 3.649 118.259 114.554 0.092 0.000 2.817 93 T HA 0.355 4.706 4.350 0.002 0.000 0.293 93 T C 0.290 175.050 174.700 0.101 0.000 0.964 93 T CA -0.102 62.065 62.100 0.111 0.000 1.085 93 T CB 0.193 69.131 68.868 0.117 0.000 0.921 93 T HN 0.385 nan 8.240 nan 0.000 0.502 94 I N 3.550 124.189 120.570 0.113 0.000 2.416 94 I HA 0.530 4.701 4.170 0.002 0.000 0.288 94 I C 0.974 177.171 176.117 0.133 0.000 1.051 94 I CA 0.088 61.450 61.300 0.103 0.000 1.375 94 I CB 0.311 38.366 38.000 0.092 0.000 1.407 94 I HN 0.826 nan 8.210 nan 0.000 0.516 95 G N 6.809 115.673 108.800 0.106 0.000 2.782 95 G HA2 0.514 4.475 3.960 0.002 0.000 0.304 95 G HA3 0.514 4.475 3.960 0.002 0.000 0.304 95 G C -2.501 172.456 174.900 0.095 0.000 1.315 95 G CA -0.516 44.660 45.100 0.127 0.000 0.791 95 G HN 0.261 nan 8.290 nan 0.000 0.519 96 P HA -0.127 nan 4.420 nan 0.000 0.216 96 P C 1.891 179.208 177.300 0.028 0.000 1.157 96 P CA 2.563 65.700 63.100 0.061 0.000 0.880 96 P CB 0.116 31.837 31.700 0.034 0.000 0.791 97 A N -0.942 121.890 122.820 0.020 0.000 2.206 97 A HA 0.032 4.353 4.320 0.002 0.000 0.211 97 A C 1.461 179.050 177.584 0.008 0.000 1.158 97 A CA 1.369 53.407 52.037 0.002 0.000 0.761 97 A CB -0.770 18.226 19.000 -0.007 0.000 0.801 97 A HN 0.320 nan 8.150 nan 0.000 0.473 98 S N -2.368 113.344 115.700 0.021 0.000 2.901 98 S HA 0.406 4.877 4.470 0.002 0.000 0.248 98 S C 0.545 175.156 174.600 0.017 0.000 1.021 98 S CA -0.399 57.815 58.200 0.023 0.000 1.090 98 S CB 0.072 63.293 63.200 0.035 0.000 1.039 98 S HN 0.439 nan 8.310 nan 0.000 0.514 99 R N 1.385 121.888 120.500 0.004 0.000 2.250 99 R HA 0.249 4.590 4.340 0.002 0.000 0.194 99 R C 0.759 177.047 176.300 -0.019 0.000 0.927 99 R CA 0.716 56.804 56.100 -0.019 0.000 1.052 99 R CB 0.407 30.681 30.300 -0.044 0.000 1.055 99 R HN 0.528 nan 8.270 nan 0.000 0.537 100 S N 0.073 115.767 115.700 -0.010 0.000 2.533 100 S HA 0.006 4.477 4.470 0.002 0.000 0.282 100 S C 1.593 176.191 174.600 -0.002 0.000 1.304 100 S CA -0.557 57.637 58.200 -0.010 0.000 1.063 100 S CB 1.427 64.622 63.200 -0.007 0.000 0.881 100 S HN 0.001 nan 8.310 nan 0.000 0.493 101 V N 3.672 123.583 119.914 -0.005 0.000 2.250 101 V HA -0.205 3.916 4.120 0.002 0.000 0.253 101 V C 2.778 178.875 176.094 0.006 0.000 1.065 101 V CA 2.424 64.724 62.300 0.000 0.000 1.039 101 V CB -0.958 30.860 31.823 -0.009 0.000 0.647 101 V HN 0.876 nan 8.190 nan 0.000 0.446 102 E N -0.258 119.941 120.200 -0.001 0.000 2.058 102 E HA -0.248 4.103 4.350 0.002 0.000 0.194 102 E C 2.304 178.915 176.600 0.019 0.000 0.997 102 E CA 1.574 57.976 56.400 0.003 0.000 0.801 102 E CB -0.423 29.275 29.700 -0.003 0.000 0.746 102 E HN 0.539 nan 8.360 nan 0.000 0.450 103 R N 0.303 120.811 120.500 0.015 0.000 2.103 103 R HA -0.144 4.197 4.340 0.002 0.000 0.242 103 R C 2.250 178.571 176.300 0.035 0.000 1.142 103 R CA 0.923 57.035 56.100 0.021 0.000 0.960 103 R CB -0.278 30.029 30.300 0.012 0.000 0.858 103 R HN 0.073 nan 8.270 nan 0.000 0.439 104 L N 1.060 122.306 121.223 0.037 0.000 2.083 104 L HA -0.119 4.222 4.340 0.002 0.000 0.209 104 L C 1.901 178.825 176.870 0.089 0.000 1.083 104 L CA 1.769 56.641 54.840 0.053 0.000 0.752 104 L CB -0.816 41.272 42.059 0.048 0.000 0.899 104 L HN 0.202 nan 8.230 nan 0.000 0.433 105 K N -0.356 120.108 120.400 0.107 0.000 2.009 105 K HA -0.220 4.102 4.320 0.002 0.000 0.210 105 K C 1.912 178.623 176.600 0.185 0.000 1.049 105 K CA 1.699 58.109 56.287 0.205 0.000 0.929 105 K CB -0.150 32.419 32.500 0.115 0.000 0.714 105 K HN 0.398 nan 8.250 nan 0.000 0.440 106 E N 0.405 120.667 120.200 0.103 0.000 2.118 106 E HA -0.199 4.152 4.350 0.002 0.000 0.195 106 E C 2.027 178.653 176.600 0.044 0.000 0.992 106 E CA 1.355 57.797 56.400 0.070 0.000 0.804 106 E CB -0.073 29.656 29.700 0.048 0.000 0.741 106 E HN 0.313 nan 8.360 nan 0.000 0.458 107 M N 0.113 119.738 119.600 0.042 0.000 2.254 107 M HA -0.086 4.395 4.480 0.002 0.000 0.265 107 M C 2.161 178.452 176.300 -0.014 0.000 1.066 107 M CA 0.958 56.269 55.300 0.018 0.000 1.123 107 M CB 0.005 32.620 32.600 0.026 0.000 1.388 107 M HN 0.121 nan 8.290 nan 0.000 0.425 108 I N -0.002 120.563 120.570 -0.008 0.000 2.226 108 I HA -0.301 3.870 4.170 0.002 0.000 0.245 108 I C 2.212 178.237 176.117 -0.153 0.000 1.100 108 I CA 1.387 62.632 61.300 -0.092 0.000 1.374 108 I CB -0.462 37.473 38.000 -0.109 0.000 1.057 108 I HN 0.282 nan 8.210 nan 0.000 0.413 109 K N 1.044 121.386 120.400 -0.096 0.000 2.057 109 K HA -0.079 4.242 4.320 0.002 0.000 0.206 109 K C 2.143 178.667 176.600 -0.127 0.000 1.050 109 K CA 1.426 57.643 56.287 -0.115 0.000 0.935 109 K CB -0.220 32.264 32.500 -0.027 0.000 0.715 109 K HN 0.267 nan 8.250 nan 0.000 0.439 110 A N 0.244 123.008 122.820 -0.093 0.000 2.216 110 A HA 0.049 4.370 4.320 0.002 0.000 0.214 110 A C 1.376 178.853 177.584 -0.178 0.000 1.160 110 A CA 1.349 53.313 52.037 -0.120 0.000 0.725 110 A CB -0.287 18.686 19.000 -0.046 0.000 0.784 110 A HN 0.486 nan 8.150 nan 0.000 0.472 111 G N -2.133 106.580 108.800 -0.145 0.000 2.164 111 G HA2 -0.158 3.803 3.960 0.002 0.000 0.154 111 G HA3 -0.158 3.803 3.960 0.002 0.000 0.154 111 G C 0.180 175.039 174.900 -0.069 0.000 1.014 111 G CA -0.005 45.026 45.100 -0.115 0.000 0.683 111 G HN 0.552 nan 8.290 nan 0.000 0.500 112 M N 0.948 120.506 119.600 -0.071 0.000 2.252 112 M HA 0.292 4.773 4.480 0.002 0.000 0.348 112 M C 1.028 177.244 176.300 -0.139 0.000 1.334 112 M CA 1.131 56.390 55.300 -0.067 0.000 1.071 112 M CB 0.093 32.671 32.600 -0.038 0.000 1.763 112 M HN 0.265 nan 8.290 nan 0.000 0.452 113 N N 4.264 122.853 118.700 -0.185 0.000 2.397 113 N HA 0.342 5.083 4.740 0.002 0.000 0.190 113 N C -0.720 174.637 175.510 -0.255 0.000 1.099 113 N CA 0.032 52.834 53.050 -0.413 0.000 0.876 113 N CB 0.773 38.874 38.487 -0.643 0.000 1.143 113 N HN 0.516 nan 8.380 nan 0.000 0.468 114 I N 0.807 121.323 120.570 -0.090 0.000 2.512 114 I HA 0.415 4.586 4.170 0.002 0.000 0.287 114 I C -1.184 174.954 176.117 0.036 0.000 1.069 114 I CA -0.971 60.331 61.300 0.003 0.000 1.056 114 I CB 2.053 40.093 38.000 0.066 0.000 1.229 114 I HN -0.066 nan 8.210 nan 0.000 0.429 115 A N 6.663 129.504 122.820 0.035 0.000 2.276 115 A HA 0.529 4.850 4.320 0.002 0.000 0.300 115 A C -0.083 177.540 177.584 0.065 0.000 1.235 115 A CA -0.382 51.687 52.037 0.053 0.000 0.867 115 A CB 0.424 19.452 19.000 0.047 0.000 1.137 115 A HN 0.797 nan 8.150 nan 0.000 0.527 116 R N 3.343 123.909 120.500 0.109 0.000 2.221 116 R HA 0.513 4.854 4.340 0.002 0.000 0.327 116 R C -1.246 175.133 176.300 0.131 0.000 1.033 116 R CA -0.380 55.805 56.100 0.142 0.000 0.887 116 R CB 0.377 30.825 30.300 0.246 0.000 1.057 116 R HN 0.733 nan 8.270 nan 0.000 0.455 117 L N 4.169 125.455 121.223 0.104 0.000 2.264 117 L HA 0.302 4.643 4.340 0.002 0.000 0.289 117 L C -0.164 176.794 176.870 0.147 0.000 1.044 117 L CA -0.795 54.103 54.840 0.096 0.000 0.807 117 L CB 1.350 43.426 42.059 0.029 0.000 1.192 117 L HN 0.593 nan 8.230 nan 0.000 0.425 118 N N 2.468 121.287 118.700 0.198 0.000 2.589 118 N HA 0.204 4.945 4.740 0.002 0.000 0.232 118 N C 0.150 175.814 175.510 0.257 0.000 1.015 118 N CA -0.318 52.883 53.050 0.251 0.000 0.931 118 N CB 0.444 39.091 38.487 0.267 0.000 1.150 118 N HN 0.317 nan 8.380 nan 0.000 0.512 119 F N 1.210 121.161 119.950 0.003 0.000 2.805 119 F HA 0.070 4.598 4.527 0.002 0.000 0.301 119 F C 2.149 177.977 175.800 0.046 0.000 1.196 119 F CA 0.259 58.292 58.000 0.056 0.000 1.439 119 F CB -0.119 38.852 39.000 -0.049 0.000 1.117 119 F HN 0.464 nan 8.300 nan 0.000 0.581 120 S N -1.403 114.356 115.700 0.098 0.000 2.515 120 S HA -0.015 4.456 4.470 0.002 0.000 0.231 120 S C 0.276 174.530 174.600 -0.578 0.000 0.987 120 S CA 0.500 58.580 58.200 -0.200 0.000 0.936 120 S CB -0.306 62.748 63.200 -0.244 0.000 0.766 120 S HN 0.282 nan 8.310 nan 0.000 0.528 121 H N -1.294 117.807 119.070 0.052 0.000 3.016 121 H HA 0.493 5.050 4.556 0.002 0.000 0.362 121 H C 0.308 175.498 175.328 -0.230 0.000 1.233 121 H CA -0.180 55.822 56.048 -0.077 0.000 1.124 121 H CB 1.150 30.860 29.762 -0.087 0.000 1.850 121 H HN 0.276 nan 8.280 nan 0.000 0.549 122 G N 0.917 109.524 108.800 -0.322 0.000 2.758 122 G HA2 -0.121 3.840 3.960 0.002 0.000 0.686 122 G HA3 -0.121 3.840 3.960 0.002 0.000 0.686 122 G C -0.134 174.491 174.900 -0.458 0.000 1.389 122 G CA -0.144 44.511 45.100 -0.743 0.000 0.845 122 G HN 0.935 nan 8.290 nan 0.000 0.572 123 S N -0.927 114.556 115.700 -0.361 0.000 2.722 123 S HA 0.641 5.112 4.470 0.002 0.000 0.292 123 S C 1.183 175.745 174.600 -0.063 0.000 1.135 123 S CA 0.391 58.508 58.200 -0.139 0.000 1.003 123 S CB 1.587 64.753 63.200 -0.056 0.000 1.067 123 S HN 0.851 nan 8.310 nan 0.000 0.546 124 H N 1.008 119.999 119.070 -0.130 0.000 2.319 124 H HA -0.035 4.522 4.556 0.002 0.000 0.297 124 H C 1.854 177.198 175.328 0.027 0.000 1.097 124 H CA 2.468 58.427 56.048 -0.148 0.000 1.285 124 H CB -0.464 29.353 29.762 0.092 0.000 1.368 124 H HN 0.764 nan 8.280 nan 0.000 0.495 125 E N -0.547 119.779 120.200 0.210 0.000 2.077 125 E HA -0.171 4.180 4.350 0.002 0.000 0.193 125 E C 2.084 178.734 176.600 0.084 0.000 0.989 125 E CA 1.046 57.546 56.400 0.167 0.000 0.800 125 E CB -0.537 29.242 29.700 0.131 0.000 0.746 125 E HN 0.586 nan 8.360 nan 0.000 0.452 126 Y N 0.631 120.859 120.300 -0.119 0.000 2.207 126 Y HA -0.277 4.274 4.550 0.002 0.000 0.287 126 Y C 2.034 177.794 175.900 -0.233 0.000 1.156 126 Y CA 1.830 59.803 58.100 -0.213 0.000 1.182 126 Y CB -0.012 38.239 38.460 -0.348 0.000 0.979 126 Y HN 0.177 nan 8.280 nan 0.000 0.521 127 H N -0.642 118.363 119.070 -0.107 0.000 2.470 127 H HA 0.126 4.683 4.556 0.002 0.000 0.289 127 H C 2.270 177.562 175.328 -0.060 0.000 1.033 127 H CA 0.874 56.800 56.048 -0.203 0.000 1.331 127 H CB -0.402 29.098 29.762 -0.436 0.000 1.414 127 H HN 0.528 nan 8.280 nan 0.000 0.545 128 A N 1.019 123.925 122.820 0.143 0.000 1.929 128 A HA -0.125 4.196 4.320 0.002 0.000 0.216 128 A C 2.278 179.886 177.584 0.041 0.000 1.176 128 A CA 1.214 53.319 52.037 0.113 0.000 0.628 128 A CB -0.147 18.927 19.000 0.123 0.000 0.816 128 A HN 0.373 nan 8.150 nan 0.000 0.444 129 E N -0.126 120.060 120.200 -0.023 0.000 2.031 129 E HA -0.128 4.223 4.350 0.002 0.000 0.193 129 E C 2.302 178.851 176.600 -0.086 0.000 0.994 129 E CA 1.356 57.717 56.400 -0.065 0.000 0.800 129 E CB -0.215 29.409 29.700 -0.126 0.000 0.752 129 E HN 0.516 nan 8.360 nan 0.000 0.447 130 S N 0.645 116.250 115.700 -0.159 0.000 2.380 130 S HA -0.240 4.231 4.470 0.002 0.000 0.229 130 S C 2.024 176.622 174.600 -0.002 0.000 1.050 130 S CA 1.425 59.564 58.200 -0.101 0.000 1.100 130 S CB -0.374 62.794 63.200 -0.052 0.000 0.984 130 S HN 0.180 nan 8.310 nan 0.000 0.434 131 I N 1.400 121.997 120.570 0.045 0.000 2.208 131 I HA -0.257 3.914 4.170 0.002 0.000 0.245 131 I C 2.551 178.703 176.117 0.057 0.000 1.097 131 I CA 1.274 62.617 61.300 0.072 0.000 1.363 131 I CB -0.406 37.659 38.000 0.107 0.000 1.051 131 I HN 0.297 nan 8.210 nan 0.000 0.413 132 A N 0.357 123.205 122.820 0.046 0.000 1.972 132 A HA -0.218 4.103 4.320 0.002 0.000 0.219 132 A C 2.036 179.638 177.584 0.031 0.000 1.169 132 A CA 2.047 54.111 52.037 0.045 0.000 0.635 132 A CB -0.934 18.091 19.000 0.040 0.000 0.810 132 A HN 0.537 nan 8.150 nan 0.000 0.446 133 N N -0.366 118.342 118.700 0.014 0.000 2.171 133 N HA -0.071 4.670 4.740 0.002 0.000 0.184 133 N C 1.600 177.127 175.510 0.029 0.000 1.021 133 N CA 1.059 54.116 53.050 0.011 0.000 0.854 133 N CB -0.155 38.326 38.487 -0.010 0.000 0.994 133 N HN 0.242 nan 8.380 nan 0.000 0.426 134 V N 1.872 121.808 119.914 0.036 0.000 2.252 134 V HA -0.272 3.849 4.120 0.002 0.000 0.249 134 V C 2.221 178.354 176.094 0.066 0.000 1.056 134 V CA 1.727 64.058 62.300 0.051 0.000 1.022 134 V CB -0.512 31.342 31.823 0.052 0.000 0.641 134 V HN 0.288 nan 8.190 nan 0.000 0.445 135 R N -0.491 120.049 120.500 0.067 0.000 2.105 135 R HA -0.225 4.116 4.340 0.002 0.000 0.239 135 R C 2.371 178.721 176.300 0.083 0.000 1.135 135 R CA 1.815 57.965 56.100 0.082 0.000 0.967 135 R CB -0.312 30.035 30.300 0.077 0.000 0.861 135 R HN 0.681 nan 8.270 nan 0.000 0.442 136 E N 0.606 120.841 120.200 0.058 0.000 2.028 136 E HA -0.180 4.172 4.350 0.002 0.000 0.191 136 E C 2.018 178.640 176.600 0.036 0.000 0.988 136 E CA 1.116 57.541 56.400 0.040 0.000 0.799 136 E CB -0.063 29.648 29.700 0.018 0.000 0.755 136 E HN 0.335 nan 8.360 nan 0.000 0.447 137 A N 0.608 123.455 122.820 0.044 0.000 1.917 137 A HA -0.191 4.130 4.320 0.002 0.000 0.219 137 A C 2.418 180.099 177.584 0.161 0.000 1.182 137 A CA 1.814 53.886 52.037 0.059 0.000 0.633 137 A CB -0.838 18.216 19.000 0.092 0.000 0.819 137 A HN 0.253 nan 8.150 nan 0.000 0.448 138 V N 0.178 120.200 119.914 0.180 0.000 2.358 138 V HA -0.155 3.966 4.120 0.002 0.000 0.246 138 V C 2.156 178.432 176.094 0.304 0.000 1.047 138 V CA 1.933 64.374 62.300 0.234 0.000 1.035 138 V CB -0.710 31.184 31.823 0.118 0.000 0.658 138 V HN 0.485 nan 8.190 nan 0.000 0.452 139 E N 0.642 120.976 120.200 0.223 0.000 2.516 139 E HA -0.057 4.294 4.350 0.002 0.000 0.199 139 E C 2.296 178.984 176.600 0.146 0.000 1.069 139 E CA 0.990 57.538 56.400 0.246 0.000 0.876 139 E CB -0.330 29.460 29.700 0.149 0.000 0.843 139 E HN 0.792 nan 8.360 nan 0.000 0.530 140 S N -0.512 115.187 115.700 -0.003 0.000 2.461 140 S HA -0.048 4.424 4.470 0.002 0.000 0.228 140 S C 1.254 175.659 174.600 -0.325 0.000 1.005 140 S CA 0.253 58.303 58.200 -0.250 0.000 0.942 140 S CB -0.396 62.537 63.200 -0.446 0.000 0.776 140 S HN 0.169 nan 8.310 nan 0.000 0.514 141 F N 1.291 121.313 119.950 0.120 0.000 2.639 141 F HA 0.628 5.156 4.527 0.002 0.000 0.300 141 F C 1.941 177.907 175.800 0.277 0.000 1.109 141 F CA -0.380 57.707 58.000 0.144 0.000 1.335 141 F CB -0.276 38.779 39.000 0.093 0.000 1.014 141 F HN 0.247 nan 8.300 nan 0.000 0.537 142 A N 0.485 123.561 122.820 0.427 0.000 2.209 142 A HA 0.132 4.454 4.320 0.002 0.000 0.212 142 A C 2.537 180.206 177.584 0.142 0.000 1.158 142 A CA 1.050 53.258 52.037 0.285 0.000 0.742 142 A CB -1.238 17.826 19.000 0.106 0.000 0.790 142 A HN 0.458 nan 8.150 nan 0.000 0.472 143 G N -0.257 108.626 108.800 0.138 0.000 2.596 143 G HA2 -0.160 3.802 3.960 0.002 0.000 0.223 143 G HA3 -0.160 3.802 3.960 0.002 0.000 0.223 143 G C 0.696 175.650 174.900 0.091 0.000 1.120 143 G CA 1.314 46.466 45.100 0.087 0.000 0.752 143 G HN 0.545 nan 8.290 nan 0.000 0.596 144 S N 0.234 116.019 115.700 0.142 0.000 2.652 144 S HA 0.435 4.906 4.470 0.002 0.000 0.252 144 S C -2.067 172.632 174.600 0.165 0.000 1.219 144 S CA -0.793 57.483 58.200 0.126 0.000 1.151 144 S CB 2.567 65.836 63.200 0.114 0.000 1.080 144 S HN -0.038 nan 8.310 nan 0.000 0.481 145 P HA -0.028 nan 4.420 nan 0.000 0.221 145 P C 1.003 178.476 177.300 0.288 0.000 1.145 145 P CA 0.747 63.968 63.100 0.202 0.000 0.795 145 P CB 0.092 31.901 31.700 0.182 0.000 0.775 146 L N -0.943 120.382 121.223 0.169 0.000 2.179 146 L HA -0.063 4.278 4.340 0.002 0.000 0.208 146 L C 2.391 179.271 176.870 0.016 0.000 1.096 146 L CA 1.807 56.653 54.840 0.010 0.000 0.779 146 L CB -0.780 41.247 42.059 -0.052 0.000 0.922 146 L HN 0.105 nan 8.230 nan 0.000 0.443 147 S N -1.655 114.095 115.700 0.082 0.000 2.497 147 S HA -0.054 4.417 4.470 0.002 0.000 0.218 147 S C 0.797 175.460 174.600 0.106 0.000 1.023 147 S CA -0.482 57.750 58.200 0.054 0.000 0.913 147 S CB -0.347 62.859 63.200 0.010 0.000 0.800 147 S HN 0.283 nan 8.310 nan 0.000 0.505 148 Y N 3.835 124.174 120.300 0.066 0.000 2.954 148 Y HA 0.012 4.563 4.550 0.002 0.000 0.351 148 Y C 0.172 176.108 175.900 0.060 0.000 1.282 148 Y CA 0.355 58.506 58.100 0.085 0.000 1.614 148 Y CB 0.118 38.661 38.460 0.138 0.000 1.183 148 Y HN 0.235 nan 8.280 nan 0.000 0.566 149 R N 8.388 128.604 120.500 -0.475 0.000 2.215 149 R HA 0.315 4.656 4.340 0.002 0.000 0.336 149 R C -2.332 173.646 176.300 -0.537 0.000 0.996 149 R CA -1.886 54.003 56.100 -0.352 0.000 0.847 149 R CB 0.547 30.682 30.300 -0.274 0.000 1.127 149 R HN 0.477 nan 8.270 nan 0.000 0.465 150 P HA 0.015 nan 4.420 nan 0.000 0.270 150 P C -0.694 176.660 177.300 0.089 0.000 1.223 150 P CA -0.180 62.915 63.100 -0.008 0.000 0.785 150 P CB 0.775 32.595 31.700 0.200 0.000 0.923 151 V N 1.080 121.041 119.914 0.078 0.000 2.524 151 V HA 0.460 4.581 4.120 0.002 0.000 0.297 151 V C 0.364 176.518 176.094 0.099 0.000 1.035 151 V CA -1.068 61.267 62.300 0.058 0.000 0.867 151 V CB 1.293 33.114 31.823 -0.003 0.000 1.004 151 V HN 0.776 nan 8.190 nan 0.000 0.426 152 A N 6.084 128.986 122.820 0.136 0.000 2.507 152 A HA 0.581 4.902 4.320 0.002 0.000 0.235 152 A C -0.231 177.377 177.584 0.041 0.000 1.070 152 A CA 0.354 52.447 52.037 0.093 0.000 0.768 152 A CB 0.086 19.147 19.000 0.102 0.000 1.011 152 A HN 0.764 nan 8.150 nan 0.000 0.502 153 I N 1.030 121.610 120.570 0.017 0.000 2.436 153 I HA 0.511 4.682 4.170 0.002 0.000 0.289 153 I C 0.288 176.358 176.117 -0.079 0.000 1.010 153 I CA -0.240 61.056 61.300 -0.006 0.000 1.098 153 I CB 1.878 39.895 38.000 0.028 0.000 1.266 153 I HN 0.694 nan 8.210 nan 0.000 0.434 154 A N 7.358 130.093 122.820 -0.141 0.000 2.304 154 A HA 0.616 4.937 4.320 0.002 0.000 0.314 154 A C -0.920 176.510 177.584 -0.255 0.000 1.187 154 A CA -0.492 51.335 52.037 -0.350 0.000 0.810 154 A CB 1.172 19.724 19.000 -0.747 0.000 1.183 154 A HN 0.770 nan 8.150 nan 0.000 0.487 155 L N 2.785 123.857 121.223 -0.252 0.000 2.313 155 L HA 0.326 4.667 4.340 0.002 0.000 0.282 155 L C -0.588 176.175 176.870 -0.178 0.000 1.092 155 L CA -0.343 54.372 54.840 -0.207 0.000 0.831 155 L CB 0.654 42.524 42.059 -0.315 0.000 1.159 155 L HN 0.694 nan 8.230 nan 0.000 0.442 156 D N 4.001 124.397 120.400 -0.006 0.000 2.392 156 D HA 0.134 4.775 4.640 0.002 0.000 0.228 156 D C -0.341 176.012 176.300 0.089 0.000 1.074 156 D CA -0.257 53.820 54.000 0.128 0.000 0.838 156 D CB 1.439 42.394 40.800 0.259 0.000 1.067 156 D HN 0.451 nan 8.370 nan 0.000 0.511 157 T N 2.992 117.571 114.554 0.042 0.000 2.932 157 T HA -0.023 4.328 4.350 0.002 0.000 0.312 157 T C 1.383 176.150 174.700 0.113 0.000 1.071 157 T CA 0.110 62.228 62.100 0.031 0.000 1.128 157 T CB 1.274 70.154 68.868 0.019 0.000 0.984 157 T HN 0.418 nan 8.240 nan 0.000 0.549 158 K N 2.109 122.585 120.400 0.127 0.000 1.991 158 K HA 0.134 4.455 4.320 0.002 0.000 0.207 158 K C 1.173 177.867 176.600 0.158 0.000 1.045 158 K CA 1.096 57.464 56.287 0.136 0.000 0.937 158 K CB -0.669 31.901 32.500 0.117 0.000 0.720 158 K HN 0.942 nan 8.250 nan 0.000 0.438 159 G N 0.381 109.254 108.800 0.122 0.000 2.752 159 G HA2 -0.197 3.764 3.960 0.002 0.000 0.234 159 G HA3 -0.197 3.764 3.960 0.002 0.000 0.234 159 G C -2.208 172.703 174.900 0.018 0.000 1.367 159 G CA -0.193 44.980 45.100 0.122 0.000 0.879 159 G HN 0.270 nan 8.290 nan 0.000 0.563 160 P HA 0.076 nan 4.420 nan 0.000 0.297 160 P C 0.607 177.638 177.300 -0.447 0.000 1.544 160 P CA 0.661 63.585 63.100 -0.295 0.000 0.798 160 P CB -0.539 30.933 31.700 -0.379 0.000 1.757 161 E N 0.292 120.339 120.200 -0.254 0.000 2.416 161 E HA 0.247 4.598 4.350 0.002 0.000 0.254 161 E C 0.237 176.718 176.600 -0.198 0.000 1.241 161 E CA -0.167 56.114 56.400 -0.198 0.000 0.969 161 E CB 0.559 30.252 29.700 -0.012 0.000 0.999 161 E HN 0.185 nan 8.360 nan 0.000 0.481 162 I N 1.346 121.832 120.570 -0.140 0.000 2.563 162 I HA 0.179 4.351 4.170 0.002 0.000 0.281 162 I C -0.551 175.545 176.117 -0.035 0.000 1.110 162 I CA -0.266 60.965 61.300 -0.115 0.000 1.073 162 I CB 1.099 38.991 38.000 -0.180 0.000 1.215 162 I HN 0.197 nan 8.210 nan 0.000 0.460 163 R N 2.967 123.468 120.500 0.001 0.000 2.428 163 R HA 0.495 4.836 4.340 0.002 0.000 0.294 163 R C 0.520 176.855 176.300 0.058 0.000 1.000 163 R CA -0.655 55.477 56.100 0.053 0.000 0.960 163 R CB 1.718 32.075 30.300 0.096 0.000 1.076 163 R HN 0.619 nan 8.270 nan 0.000 0.475 164 T N -0.532 114.073 114.554 0.085 0.000 2.595 164 T HA 0.119 4.470 4.350 0.002 0.000 0.339 164 T C 0.733 175.608 174.700 0.293 0.000 1.059 164 T CA -0.061 62.126 62.100 0.144 0.000 1.035 164 T CB 0.593 69.541 68.868 0.135 0.000 1.003 164 T HN 0.647 nan 8.240 nan 0.000 0.540 165 G N -0.532 108.528 108.800 0.432 0.000 2.597 165 G HA2 0.610 4.571 3.960 0.002 0.000 0.317 165 G HA3 0.610 4.571 3.960 0.002 0.000 0.317 165 G C -0.348 174.671 174.900 0.199 0.000 1.230 165 G CA -1.392 43.977 45.100 0.449 0.000 0.996 165 G HN 0.896 nan 8.290 nan 0.000 0.490 166 I N -0.522 120.102 120.570 0.090 0.000 3.003 166 I HA -0.025 4.147 4.170 0.002 0.000 0.294 166 I C 0.043 176.178 176.117 0.031 0.000 1.237 166 I CA 0.139 61.460 61.300 0.036 0.000 1.417 166 I CB 0.403 38.394 38.000 -0.015 0.000 1.340 166 I HN 0.068 nan 8.210 nan 0.000 0.594 167 L N 4.668 125.906 121.223 0.024 0.000 2.322 167 L HA 0.257 4.598 4.340 0.002 0.000 0.279 167 L C 0.216 177.088 176.870 0.003 0.000 1.036 167 L CA -0.216 54.640 54.840 0.026 0.000 0.807 167 L CB 1.124 43.203 42.059 0.033 0.000 1.226 167 L HN 0.502 nan 8.230 nan 0.000 0.433 168 Q N 2.494 122.297 119.800 0.004 0.000 3.186 168 Q HA -0.093 4.249 4.340 0.002 0.000 0.346 168 Q C 1.255 177.245 176.000 -0.017 0.000 1.137 168 Q CA 1.017 56.813 55.803 -0.012 0.000 1.199 168 Q CB -0.317 28.420 28.738 -0.001 0.000 0.986 168 Q HN 0.955 nan 8.270 nan 0.000 0.426 169 G N 2.865 111.647 108.800 -0.030 0.000 2.243 169 G HA2 -0.318 3.643 3.960 0.002 0.000 0.276 169 G HA3 -0.318 3.643 3.960 0.002 0.000 0.276 169 G C 0.323 175.211 174.900 -0.019 0.000 0.997 169 G CA 0.348 45.430 45.100 -0.029 0.000 0.693 169 G HN 0.825 nan 8.290 nan 0.000 0.529 170 G N -0.151 108.642 108.800 -0.012 0.000 2.377 170 G HA2 0.657 4.618 3.960 0.002 0.000 0.316 170 G HA3 0.657 4.618 3.960 0.002 0.000 0.316 170 G C -1.100 173.798 174.900 -0.004 0.000 1.115 170 G CA -0.484 44.613 45.100 -0.005 0.000 0.952 170 G HN 0.209 nan 8.290 nan 0.000 0.441 171 P HA 0.087 nan 4.420 nan 0.000 0.206 171 P C 0.819 178.117 177.300 -0.004 0.000 1.198 171 P CA 0.653 63.748 63.100 -0.008 0.000 0.902 171 P CB 0.588 32.279 31.700 -0.015 0.000 0.740 172 E N 0.112 120.308 120.200 -0.007 0.000 2.403 172 E HA 0.098 4.449 4.350 0.002 0.000 0.187 172 E C 0.569 177.170 176.600 0.001 0.000 1.073 172 E CA -0.085 56.312 56.400 -0.005 0.000 0.888 172 E CB -0.677 29.018 29.700 -0.009 0.000 1.035 172 E HN 0.185 nan 8.360 nan 0.000 0.471 173 S N 0.148 115.850 115.700 0.004 0.000 2.687 173 S HA 0.485 4.956 4.470 0.002 0.000 0.283 173 S C -0.034 174.575 174.600 0.015 0.000 1.170 173 S CA -0.814 57.390 58.200 0.008 0.000 1.008 173 S CB 1.580 64.784 63.200 0.006 0.000 1.026 173 S HN 0.034 nan 8.310 nan 0.000 0.541 174 E N 0.001 120.211 120.200 0.017 0.000 2.410 174 E HA 0.800 5.151 4.350 0.002 0.000 0.269 174 E C -1.588 175.027 176.600 0.024 0.000 0.937 174 E CA -1.095 55.319 56.400 0.023 0.000 0.793 174 E CB 2.145 31.858 29.700 0.022 0.000 1.314 174 E HN 0.417 nan 8.360 nan 0.000 0.447 175 V N 0.466 120.397 119.914 0.029 0.000 3.087 175 V HA 0.229 4.350 4.120 0.002 0.000 0.306 175 V C -1.465 174.646 176.094 0.030 0.000 1.187 175 V CA -0.650 61.667 62.300 0.029 0.000 0.999 175 V CB 2.310 34.153 31.823 0.034 0.000 1.049 175 V HN 0.673 nan 8.190 nan 0.000 0.431 176 E N 3.690 123.905 120.200 0.026 0.000 2.109 176 E HA 0.343 4.694 4.350 0.002 0.000 0.278 176 E C -1.052 175.562 176.600 0.024 0.000 0.954 176 E CA -0.698 55.717 56.400 0.024 0.000 0.779 176 E CB 1.123 30.835 29.700 0.020 0.000 1.093 176 E HN 0.426 nan 8.360 nan 0.000 0.401 177 L N 6.040 127.278 121.223 0.024 0.000 2.448 177 L HA 0.134 4.475 4.340 0.002 0.000 0.278 177 L C -0.237 176.641 176.870 0.013 0.000 1.201 177 L CA 0.060 54.912 54.840 0.020 0.000 1.036 177 L CB -0.090 41.981 42.059 0.020 0.000 1.325 177 L HN 0.414 nan 8.230 nan 0.000 0.441 178 V N 3.188 123.109 119.914 0.012 0.000 2.694 178 V HA -0.062 4.059 4.120 0.002 0.000 0.306 178 V C 1.063 177.159 176.094 0.004 0.000 1.054 178 V CA -0.441 61.865 62.300 0.009 0.000 1.161 178 V CB 0.272 32.101 31.823 0.009 0.000 0.916 178 V HN 0.684 nan 8.190 nan 0.000 0.490 179 K N 3.619 124.021 120.400 0.003 0.000 2.430 179 K HA 0.288 4.609 4.320 0.002 0.000 0.280 179 K C 1.180 177.778 176.600 -0.003 0.000 1.063 179 K CA 0.952 57.239 56.287 -0.001 0.000 1.071 179 K CB -0.439 32.062 32.500 0.002 0.000 0.899 179 K HN 1.105 nan 8.250 nan 0.000 0.473 180 G N 2.320 111.115 108.800 -0.008 0.000 2.258 180 G HA2 -0.346 3.615 3.960 0.002 0.000 0.233 180 G HA3 -0.346 3.615 3.960 0.002 0.000 0.233 180 G C 0.258 175.153 174.900 -0.008 0.000 1.006 180 G CA 0.285 45.380 45.100 -0.009 0.000 0.620 180 G HN 0.921 nan 8.290 nan 0.000 0.511 181 S N -0.359 115.338 115.700 -0.005 0.000 2.632 181 S HA 0.560 5.032 4.470 0.002 0.000 0.254 181 S C 0.194 174.791 174.600 -0.005 0.000 1.291 181 S CA 0.795 58.993 58.200 -0.002 0.000 0.974 181 S CB 1.117 64.319 63.200 0.003 0.000 1.016 181 S HN 0.631 nan 8.310 nan 0.000 0.579 182 Q N -0.163 119.636 119.800 -0.001 0.000 2.347 182 Q HA 0.648 4.989 4.340 0.002 0.000 0.262 182 Q C -1.664 174.336 176.000 -0.001 0.000 0.980 182 Q CA -0.390 55.410 55.803 -0.004 0.000 0.867 182 Q CB 1.354 30.091 28.738 -0.002 0.000 1.242 182 Q HN 0.587 nan 8.270 nan 0.000 0.453 183 V N 4.619 124.529 119.914 -0.007 0.000 2.588 183 V HA 0.490 4.611 4.120 0.002 0.000 0.304 183 V C -1.255 174.831 176.094 -0.013 0.000 1.042 183 V CA -0.935 61.363 62.300 -0.003 0.000 0.877 183 V CB 1.912 33.735 31.823 -0.001 0.000 0.996 183 V HN 0.701 nan 8.190 nan 0.000 0.425 184 L N 6.567 127.784 121.223 -0.010 0.000 2.305 184 L HA 0.682 5.023 4.340 0.002 0.000 0.284 184 L C -0.585 176.266 176.870 -0.031 0.000 1.013 184 L CA 0.036 54.857 54.840 -0.031 0.000 0.819 184 L CB 1.737 43.768 42.059 -0.047 0.000 1.227 184 L HN 0.420 nan 8.230 nan 0.000 0.417 185 V N 4.832 124.716 119.914 -0.050 0.000 2.320 185 V HA 0.414 4.535 4.120 0.002 0.000 0.265 185 V C 0.640 176.676 176.094 -0.097 0.000 1.048 185 V CA -0.047 62.217 62.300 -0.059 0.000 0.865 185 V CB 0.674 32.461 31.823 -0.061 0.000 1.043 185 V HN 0.939 nan 8.190 nan 0.000 0.474 186 T N 1.704 116.205 114.554 -0.088 0.000 2.897 186 T HA 0.611 4.962 4.350 0.002 0.000 0.278 186 T C 0.510 175.115 174.700 -0.157 0.000 0.981 186 T CA -0.020 62.019 62.100 -0.101 0.000 0.973 186 T CB 1.925 70.733 68.868 -0.100 0.000 1.092 186 T HN 0.576 nan 8.240 nan 0.000 0.543 187 V N -2.993 116.882 119.914 -0.064 0.000 3.392 187 V HA 0.364 4.485 4.120 0.002 0.000 0.294 187 V C 0.316 176.599 176.094 0.315 0.000 1.561 187 V CA -0.508 61.756 62.300 -0.060 0.000 1.056 187 V CB -0.355 31.381 31.823 -0.144 0.000 0.882 187 V HN 0.936 nan 8.190 nan 0.000 0.440 188 D N 3.310 123.887 120.400 0.295 0.000 2.426 188 D HA 0.113 4.754 4.640 0.002 0.000 0.261 188 D C -1.334 175.234 176.300 0.447 0.000 1.245 188 D CA -0.901 53.286 54.000 0.311 0.000 0.917 188 D CB 1.970 42.906 40.800 0.226 0.000 1.123 188 D HN 0.151 nan 8.370 nan 0.000 0.508 189 P HA -0.217 nan 4.420 nan 0.000 0.219 189 P C 0.820 178.120 177.300 0.001 0.000 1.149 189 P CA 1.231 64.422 63.100 0.152 0.000 0.835 189 P CB 0.235 31.998 31.700 0.107 0.000 0.778 190 A N -2.479 120.411 122.820 0.117 0.000 2.067 190 A HA -0.051 4.270 4.320 0.002 0.000 0.217 190 A C 1.569 179.039 177.584 -0.190 0.000 1.156 190 A CA 0.923 52.938 52.037 -0.036 0.000 0.683 190 A CB -1.270 17.720 19.000 -0.017 0.000 0.808 190 A HN 0.116 nan 8.150 nan 0.000 0.455 191 F N -0.703 119.171 119.950 -0.127 0.000 2.776 191 F HA 0.222 4.750 4.527 0.002 0.000 0.300 191 F C 1.969 177.530 175.800 -0.398 0.000 1.116 191 F CA 0.041 57.973 58.000 -0.114 0.000 1.375 191 F CB -0.197 38.860 39.000 0.095 0.000 1.109 191 F HN 0.148 nan 8.300 nan 0.000 0.585 192 R N -0.017 119.962 120.500 -0.869 0.000 2.165 192 R HA -0.271 4.070 4.340 0.002 0.000 0.254 192 R C 2.004 177.940 176.300 -0.606 0.000 1.153 192 R CA 2.070 57.267 56.100 -1.505 0.000 0.971 192 R CB -0.578 28.933 30.300 -1.315 0.000 0.878 192 R HN 0.260 nan 8.270 nan 0.000 0.449 193 T N -1.292 113.046 114.554 -0.361 0.000 3.069 193 T HA 0.181 4.533 4.350 0.002 0.000 0.252 193 T C 0.706 175.334 174.700 -0.119 0.000 1.053 193 T CA -0.245 61.733 62.100 -0.203 0.000 0.964 193 T CB 0.180 68.934 68.868 -0.189 0.000 1.005 193 T HN 0.205 nan 8.240 nan 0.000 0.532 194 R N 1.045 121.490 120.500 -0.092 0.000 2.935 194 R HA 0.341 4.682 4.340 0.002 0.000 0.354 194 R C 0.766 177.107 176.300 0.068 0.000 1.206 194 R CA -0.458 55.616 56.100 -0.043 0.000 1.082 194 R CB 0.554 30.776 30.300 -0.131 0.000 1.431 194 R HN 0.309 nan 8.270 nan 0.000 0.582 195 G N 1.426 110.274 108.800 0.080 0.000 2.340 195 G HA2 0.055 4.016 3.960 0.002 0.000 0.245 195 G HA3 0.055 4.016 3.960 0.002 0.000 0.245 195 G C -0.142 174.811 174.900 0.088 0.000 1.294 195 G CA -0.084 45.089 45.100 0.121 0.000 0.896 195 G HN 0.434 nan 8.290 nan 0.000 0.522 196 N N -0.133 118.625 118.700 0.098 0.000 3.039 196 N HA 0.513 5.254 4.740 0.002 0.000 0.257 196 N C 1.032 176.581 175.510 0.064 0.000 1.497 196 N CA -0.092 53.001 53.050 0.071 0.000 0.861 196 N CB 0.762 39.287 38.487 0.064 0.000 1.479 196 N HN 0.443 nan 8.380 nan 0.000 0.547 197 A N -0.087 122.762 122.820 0.048 0.000 1.986 197 A HA -0.189 4.132 4.320 0.002 0.000 0.220 197 A C 1.360 178.966 177.584 0.038 0.000 1.171 197 A CA 1.768 53.828 52.037 0.039 0.000 0.640 197 A CB -0.808 18.210 19.000 0.030 0.000 0.811 197 A HN 0.696 nan 8.150 nan 0.000 0.451 198 N N -1.224 117.503 118.700 0.044 0.000 2.282 198 N HA 0.056 4.798 4.740 0.002 0.000 0.185 198 N C -0.691 174.847 175.510 0.047 0.000 1.099 198 N CA 0.655 53.728 53.050 0.039 0.000 0.878 198 N CB 0.578 39.088 38.487 0.037 0.000 0.993 198 N HN 0.374 nan 8.380 nan 0.000 0.481 199 T N 0.387 114.984 114.554 0.071 0.000 2.879 199 T HA 0.418 4.769 4.350 0.002 0.000 0.290 199 T C -0.467 174.302 174.700 0.115 0.000 0.993 199 T CA -0.709 61.447 62.100 0.093 0.000 0.975 199 T CB 2.499 71.459 68.868 0.153 0.000 0.981 199 T HN -0.073 nan 8.240 nan 0.000 0.439 200 V N 1.069 121.046 119.914 0.104 0.000 2.483 200 V HA 0.764 4.886 4.120 0.002 0.000 0.297 200 V C -1.147 175.045 176.094 0.164 0.000 1.027 200 V CA -1.089 61.290 62.300 0.132 0.000 0.855 200 V CB 1.271 33.145 31.823 0.085 0.000 0.995 200 V HN 0.963 nan 8.190 nan 0.000 0.424 201 W N 5.111 126.448 121.300 0.062 0.000 2.351 201 W HA 0.711 5.372 4.660 0.002 0.000 0.311 201 W C -0.840 175.713 176.519 0.057 0.000 1.168 201 W CA -0.430 56.953 57.345 0.064 0.000 1.200 201 W CB 1.566 31.086 29.460 0.101 0.000 1.221 201 W HN 0.668 nan 8.180 nan 0.000 0.519 202 V N 7.073 126.463 119.914 -0.872 0.000 2.628 202 V HA 0.185 4.306 4.120 0.002 0.000 0.306 202 V C 0.173 175.417 176.094 -1.417 0.000 1.045 202 V CA -0.559 61.274 62.300 -0.778 0.000 0.905 202 V CB 2.053 33.661 31.823 -0.358 0.000 0.997 202 V HN 0.643 nan 8.190 nan 0.000 0.436 203 D N 3.098 122.979 120.400 -0.866 0.000 2.319 203 D HA -0.045 4.596 4.640 0.002 0.000 0.230 203 D C -0.057 176.145 176.300 -0.163 0.000 1.094 203 D CA 0.151 53.818 54.000 -0.555 0.000 0.856 203 D CB -0.137 40.654 40.800 -0.016 0.000 0.915 203 D HN 0.362 nan 8.370 nan 0.000 0.517 204 Y N 1.063 121.152 120.300 -0.351 0.000 2.944 204 Y HA 0.352 4.903 4.550 0.002 0.000 0.335 204 Y C -1.850 173.935 175.900 -0.192 0.000 1.075 204 Y CA -3.231 54.743 58.100 -0.209 0.000 1.240 204 Y CB 0.973 39.327 38.460 -0.176 0.000 1.167 204 Y HN -0.226 nan 8.280 nan 0.000 0.555 205 P HA -0.327 nan 4.420 nan 0.000 0.218 205 P C 1.072 178.033 177.300 -0.566 0.000 1.132 205 P CA 2.029 64.933 63.100 -0.327 0.000 0.968 205 P CB 0.390 31.981 31.700 -0.181 0.000 0.783 206 N N -0.976 117.187 118.700 -0.895 0.000 2.666 206 N HA -0.105 4.637 4.740 0.002 0.000 0.194 206 N C 1.543 176.567 175.510 -0.809 0.000 1.220 206 N CA 0.253 52.808 53.050 -0.825 0.000 0.928 206 N CB -0.919 37.211 38.487 -0.595 0.000 0.997 206 N HN 0.227 nan 8.380 nan 0.000 0.447 207 I N 0.380 120.457 120.570 -0.822 0.000 2.208 207 I HA -0.288 3.883 4.170 0.002 0.000 0.245 207 I C 1.822 177.847 176.117 -0.153 0.000 1.097 207 I CA 1.020 62.173 61.300 -0.246 0.000 1.363 207 I CB 0.037 37.999 38.000 -0.064 0.000 1.051 207 I HN 0.015 nan 8.210 nan 0.000 0.413 208 V N -1.266 118.536 119.914 -0.188 0.000 2.828 208 V HA -0.234 3.888 4.120 0.002 0.000 0.260 208 V C 2.390 178.423 176.094 -0.102 0.000 1.101 208 V CA 2.006 64.230 62.300 -0.127 0.000 1.123 208 V CB -1.236 30.511 31.823 -0.127 0.000 0.704 208 V HN 0.480 nan 8.190 nan 0.000 0.493 209 R N -0.328 120.100 120.500 -0.120 0.000 2.290 209 R HA 0.222 4.563 4.340 0.002 0.000 0.197 209 R C 1.463 177.737 176.300 -0.043 0.000 0.913 209 R CA 0.783 56.835 56.100 -0.081 0.000 1.040 209 R CB 0.625 30.868 30.300 -0.095 0.000 0.992 209 R HN 0.552 nan 8.270 nan 0.000 0.500 210 V N -0.522 119.377 119.914 -0.025 0.000 3.455 210 V HA 0.144 4.266 4.120 0.002 0.000 0.250 210 V C 0.568 176.671 176.094 0.014 0.000 1.230 210 V CA 0.052 62.361 62.300 0.015 0.000 1.105 210 V CB 1.436 33.304 31.823 0.075 0.000 0.850 210 V HN -0.127 nan 8.190 nan 0.000 0.461 211 V N 4.898 124.815 119.914 0.006 0.000 2.222 211 V HA 0.262 4.383 4.120 0.002 0.000 0.253 211 V C -1.689 174.399 176.094 -0.010 0.000 1.210 211 V CA -1.464 60.839 62.300 0.004 0.000 1.079 211 V CB -0.316 31.510 31.823 0.005 0.000 1.265 211 V HN 0.378 nan 8.190 nan 0.000 0.494 212 P HA 0.078 nan 4.420 nan 0.000 0.272 212 P C 0.135 177.427 177.300 -0.014 0.000 1.248 212 P CA -0.104 62.989 63.100 -0.012 0.000 0.799 212 P CB 0.740 32.435 31.700 -0.009 0.000 0.997 213 V N 0.242 120.146 119.914 -0.016 0.000 2.599 213 V HA 0.239 4.360 4.120 0.002 0.000 0.300 213 V C 1.689 177.774 176.094 -0.015 0.000 1.034 213 V CA 1.588 63.878 62.300 -0.017 0.000 1.115 213 V CB -0.567 31.247 31.823 -0.016 0.000 0.934 213 V HN 1.078 nan 8.190 nan 0.000 0.485 214 G N 3.473 112.262 108.800 -0.018 0.000 2.176 214 G HA2 -0.131 3.830 3.960 0.002 0.000 0.252 214 G HA3 -0.131 3.830 3.960 0.002 0.000 0.252 214 G C 0.398 175.290 174.900 -0.013 0.000 1.024 214 G CA -0.040 45.049 45.100 -0.017 0.000 0.755 214 G HN 1.376 nan 8.290 nan 0.000 0.507 215 G N -1.111 107.680 108.800 -0.014 0.000 2.462 215 G HA2 0.675 4.636 3.960 0.002 0.000 0.319 215 G HA3 0.675 4.636 3.960 0.002 0.000 0.319 215 G C -0.222 174.669 174.900 -0.016 0.000 1.171 215 G CA -0.701 44.396 45.100 -0.005 0.000 0.920 215 G HN 0.459 nan 8.290 nan 0.000 0.499 216 R N 0.197 120.698 120.500 0.002 0.000 2.494 216 R HA 0.581 4.923 4.340 0.002 0.000 0.305 216 R C -0.824 175.477 176.300 0.003 0.000 0.959 216 R CA -0.612 55.468 56.100 -0.034 0.000 0.864 216 R CB 1.321 31.616 30.300 -0.009 0.000 1.159 216 R HN 0.422 nan 8.270 nan 0.000 0.446 217 I N 3.850 124.375 120.570 -0.076 0.000 2.509 217 I HA 0.360 4.531 4.170 0.002 0.000 0.293 217 I C -1.197 174.876 176.117 -0.073 0.000 1.020 217 I CA -0.872 60.427 61.300 -0.003 0.000 1.088 217 I CB 1.749 39.742 38.000 -0.012 0.000 1.267 217 I HN 0.569 nan 8.210 nan 0.000 0.430 218 Y N 5.733 126.039 120.300 0.011 0.000 2.425 218 Y HA 0.638 5.190 4.550 0.002 0.000 0.344 218 Y C -0.387 175.526 175.900 0.021 0.000 0.969 218 Y CA -0.631 57.480 58.100 0.017 0.000 1.052 218 Y CB 2.131 40.604 38.460 0.021 0.000 1.215 218 Y HN 0.294 nan 8.280 nan 0.000 0.451 219 I N 2.481 123.159 120.570 0.180 0.000 2.545 219 I HA 0.316 4.487 4.170 0.002 0.000 0.292 219 I C -1.210 174.974 176.117 0.112 0.000 1.040 219 I CA -0.883 60.489 61.300 0.120 0.000 1.068 219 I CB 1.968 40.016 38.000 0.080 0.000 1.251 219 I HN 0.618 nan 8.210 nan 0.000 0.424 220 D N 4.991 125.450 120.400 0.098 0.000 4.621 220 D HA -0.227 4.414 4.640 0.002 0.000 0.241 220 D C 0.251 176.599 176.300 0.081 0.000 1.065 220 D CA 1.080 55.132 54.000 0.086 0.000 1.247 220 D CB -0.423 40.422 40.800 0.076 0.000 0.793 220 D HN 0.851 nan 8.370 nan 0.000 0.391 221 D N 2.260 122.703 120.400 0.072 0.000 2.882 221 D HA -0.189 4.452 4.640 0.002 0.000 0.229 221 D C 1.197 177.527 176.300 0.050 0.000 1.167 221 D CA 3.133 57.165 54.000 0.054 0.000 0.759 221 D CB -1.115 39.714 40.800 0.049 0.000 1.088 221 D HN 1.501 nan 8.370 nan 0.000 0.425 222 G N -1.751 107.093 108.800 0.074 0.000 2.168 222 G HA2 -0.369 3.592 3.960 0.002 0.000 0.263 222 G HA3 -0.369 3.592 3.960 0.002 0.000 0.263 222 G C 1.097 176.119 174.900 0.203 0.000 0.977 222 G CA 0.617 45.777 45.100 0.100 0.000 0.659 222 G HN 0.552 nan 8.290 nan 0.000 0.533 223 L N -0.226 121.083 121.223 0.142 0.000 2.179 223 L HA 0.224 4.565 4.340 0.002 0.000 0.208 223 L C 1.409 178.353 176.870 0.123 0.000 1.096 223 L CA 0.479 55.392 54.840 0.121 0.000 0.779 223 L CB -0.280 41.827 42.059 0.079 0.000 0.922 223 L HN 0.187 nan 8.230 nan 0.000 0.443 224 I N -0.166 120.476 120.570 0.119 0.000 2.396 224 I HA 0.210 4.381 4.170 0.002 0.000 0.292 224 I C 0.250 176.395 176.117 0.046 0.000 0.999 224 I CA 0.208 61.551 61.300 0.071 0.000 1.310 224 I CB 1.332 39.366 38.000 0.057 0.000 1.404 224 I HN -0.056 nan 8.210 nan 0.000 0.496 225 S N 7.523 123.177 115.700 -0.076 0.000 2.619 225 S HA 0.744 5.215 4.470 0.002 0.000 0.280 225 S C -1.235 173.219 174.600 -0.243 0.000 1.150 225 S CA -0.699 57.310 58.200 -0.319 0.000 0.978 225 S CB 1.064 63.950 63.200 -0.522 0.000 1.041 225 S HN 0.448 nan 8.310 nan 0.000 0.485 226 L N 3.837 124.911 121.223 -0.249 0.000 2.362 226 L HA 0.645 4.986 4.340 0.002 0.000 0.275 226 L C -0.806 175.977 176.870 -0.144 0.000 0.998 226 L CA -1.203 53.548 54.840 -0.148 0.000 0.820 226 L CB 2.146 44.154 42.059 -0.085 0.000 1.270 226 L HN 0.449 nan 8.230 nan 0.000 0.415 227 V N 3.872 123.723 119.914 -0.105 0.000 2.304 227 V HA 0.152 4.273 4.120 0.002 0.000 0.262 227 V C 0.503 176.565 176.094 -0.054 0.000 1.061 227 V CA -0.567 61.686 62.300 -0.078 0.000 0.872 227 V CB 1.263 33.047 31.823 -0.065 0.000 1.077 227 V HN 0.474 nan 8.190 nan 0.000 0.480 228 V N 6.629 126.514 119.914 -0.048 0.000 2.557 228 V HA 0.016 4.137 4.120 0.002 0.000 0.301 228 V C 1.177 177.252 176.094 -0.032 0.000 1.026 228 V CA 0.913 63.190 62.300 -0.038 0.000 1.137 228 V CB 1.036 32.839 31.823 -0.033 0.000 0.917 228 V HN 1.089 nan 8.190 nan 0.000 0.484 229 Q N 3.680 123.462 119.800 -0.030 0.000 2.123 229 Q HA 0.367 4.708 4.340 0.002 0.000 0.244 229 Q C 0.031 176.017 176.000 -0.024 0.000 0.769 229 Q CA -0.370 55.418 55.803 -0.025 0.000 0.938 229 Q CB 1.064 29.788 28.738 -0.024 0.000 1.170 229 Q HN 0.457 nan 8.270 nan 0.000 0.469 230 K N 1.367 121.751 120.400 -0.027 0.000 2.482 230 K HA 0.394 4.715 4.320 0.002 0.000 0.251 230 K C -1.605 174.976 176.600 -0.032 0.000 0.936 230 K CA -0.638 55.633 56.287 -0.027 0.000 0.791 230 K CB 2.914 35.399 32.500 -0.026 0.000 1.213 230 K HN 0.102 nan 8.250 nan 0.000 0.428 231 I N 2.969 123.520 120.570 -0.031 0.000 2.307 231 I HA 0.348 4.519 4.170 0.002 0.000 0.289 231 I C 0.041 176.137 176.117 -0.036 0.000 1.021 231 I CA 0.115 61.394 61.300 -0.036 0.000 1.224 231 I CB 0.580 38.559 38.000 -0.034 0.000 1.376 231 I HN 0.666 nan 8.210 nan 0.000 0.470 232 G N 8.182 116.956 108.800 -0.044 0.000 2.552 232 G HA2 0.594 4.555 3.960 0.002 0.000 0.318 232 G HA3 0.594 4.555 3.960 0.002 0.000 0.318 232 G C -2.222 172.650 174.900 -0.047 0.000 1.240 232 G CA -0.760 44.314 45.100 -0.043 0.000 1.002 232 G HN 0.521 nan 8.290 nan 0.000 0.493 233 P HA 0.179 nan 4.420 nan 0.000 0.261 233 P C 0.088 177.358 177.300 -0.051 0.000 1.268 233 P CA 0.472 63.547 63.100 -0.042 0.000 0.833 233 P CB 0.676 32.358 31.700 -0.030 0.000 1.231 234 E N -1.019 119.140 120.200 -0.068 0.000 2.676 234 E HA 0.523 4.874 4.350 0.002 0.000 0.222 234 E C 0.795 177.321 176.600 -0.123 0.000 0.968 234 E CA -0.309 56.037 56.400 -0.091 0.000 1.090 234 E CB 0.397 30.037 29.700 -0.101 0.000 1.066 234 E HN 0.142 nan 8.360 nan 0.000 0.496 235 G N 0.054 108.791 108.800 -0.105 0.000 2.316 235 G HA2 0.360 4.321 3.960 0.002 0.000 0.296 235 G HA3 0.360 4.321 3.960 0.002 0.000 0.296 235 G C -1.852 172.997 174.900 -0.086 0.000 1.399 235 G CA -1.186 43.848 45.100 -0.109 0.000 0.833 235 G HN 0.028 nan 8.290 nan 0.000 0.565 236 L N 0.894 122.068 121.223 -0.082 0.000 2.260 236 L HA 0.448 4.789 4.340 0.002 0.000 0.289 236 L C 0.292 177.129 176.870 -0.055 0.000 1.057 236 L CA -0.840 53.962 54.840 -0.064 0.000 0.811 236 L CB 1.573 43.595 42.059 -0.062 0.000 1.184 236 L HN 0.278 nan 8.230 nan 0.000 0.429 237 V N 2.923 122.808 119.914 -0.047 0.000 2.387 237 V HA 0.176 4.297 4.120 0.002 0.000 0.260 237 V C 0.664 176.738 176.094 -0.034 0.000 1.054 237 V CA -0.266 62.011 62.300 -0.039 0.000 0.967 237 V CB 0.780 32.583 31.823 -0.034 0.000 1.036 237 V HN 0.844 nan 8.190 nan 0.000 0.481 238 T N 2.586 117.120 114.554 -0.033 0.000 2.895 238 T HA 0.495 4.846 4.350 0.002 0.000 0.283 238 T C -0.450 174.231 174.700 -0.031 0.000 1.014 238 T CA -0.717 61.361 62.100 -0.035 0.000 1.037 238 T CB 1.708 70.552 68.868 -0.040 0.000 1.006 238 T HN 0.555 nan 8.240 nan 0.000 0.468 239 Q N 1.966 121.745 119.800 -0.035 0.000 2.267 239 Q HA 0.426 4.767 4.340 0.002 0.000 0.255 239 Q C -0.558 175.416 176.000 -0.044 0.000 0.923 239 Q CA -0.711 55.072 55.803 -0.033 0.000 0.925 239 Q CB 1.278 29.997 28.738 -0.032 0.000 1.195 239 Q HN 0.663 nan 8.270 nan 0.000 0.417 240 V N 4.043 123.936 119.914 -0.035 0.000 2.521 240 V HA -0.054 4.067 4.120 0.002 0.000 0.286 240 V C 0.983 177.049 176.094 -0.046 0.000 1.034 240 V CA 0.627 62.903 62.300 -0.040 0.000 1.045 240 V CB 1.121 32.931 31.823 -0.022 0.000 0.974 240 V HN 0.922 nan 8.190 nan 0.000 0.480 241 E N 3.676 123.834 120.200 -0.070 0.000 2.134 241 E HA 0.084 4.435 4.350 0.002 0.000 0.194 241 E C 0.208 176.782 176.600 -0.044 0.000 0.937 241 E CA -0.012 56.349 56.400 -0.065 0.000 0.874 241 E CB 0.410 30.047 29.700 -0.104 0.000 0.853 241 E HN 0.697 nan 8.360 nan 0.000 0.471 242 N N 1.242 119.911 118.700 -0.052 0.000 2.485 242 N HA 0.229 4.970 4.740 0.002 0.000 0.243 242 N C -0.288 175.220 175.510 -0.002 0.000 0.987 242 N CA 0.005 53.048 53.050 -0.011 0.000 0.940 242 N CB 1.431 39.927 38.487 0.016 0.000 1.122 242 N HN 0.159 nan 8.380 nan 0.000 0.509 243 G N -0.014 108.789 108.800 0.005 0.000 2.616 243 G HA2 0.620 4.581 3.960 0.002 0.000 0.268 243 G HA3 0.620 4.581 3.960 0.002 0.000 0.268 243 G C 0.192 175.104 174.900 0.021 0.000 1.213 243 G CA -0.087 45.019 45.100 0.010 0.000 0.926 243 G HN 0.636 nan 8.290 nan 0.000 0.523 244 G N -2.472 106.341 108.800 0.022 0.000 2.350 244 G HA2 0.389 4.351 3.960 0.002 0.000 0.304 244 G HA3 0.389 4.351 3.960 0.002 0.000 0.304 244 G C -0.909 174.009 174.900 0.030 0.000 1.421 244 G CA -0.434 44.683 45.100 0.028 0.000 0.934 244 G HN 1.114 nan 8.290 nan 0.000 0.632 245 V N 0.633 120.565 119.914 0.030 0.000 2.506 245 V HA 0.248 4.369 4.120 0.002 0.000 0.296 245 V C 0.684 176.800 176.094 0.037 0.000 1.004 245 V CA 0.490 62.809 62.300 0.031 0.000 1.150 245 V CB 0.533 32.372 31.823 0.028 0.000 0.911 245 V HN 0.891 nan 8.190 nan 0.000 0.476 246 L N 6.370 127.617 121.223 0.039 0.000 2.317 246 L HA 0.899 5.240 4.340 0.002 0.000 0.281 246 L C 0.465 177.362 176.870 0.046 0.000 1.024 246 L CA 0.525 55.394 54.840 0.047 0.000 0.810 246 L CB 1.490 43.580 42.059 0.052 0.000 1.240 246 L HN 0.587 nan 8.230 nan 0.000 0.427 247 G N 2.056 110.886 108.800 0.050 0.000 2.828 247 G HA2 0.495 4.456 3.960 0.002 0.000 0.244 247 G HA3 0.495 4.456 3.960 0.002 0.000 0.244 247 G C -1.045 173.889 174.900 0.056 0.000 1.365 247 G CA -0.662 44.465 45.100 0.045 0.000 1.041 247 G HN 0.616 nan 8.290 nan 0.000 0.560 248 S N -0.243 115.488 115.700 0.051 0.000 2.525 248 S HA 0.431 4.902 4.470 0.002 0.000 0.278 248 S C 0.396 175.047 174.600 0.084 0.000 1.234 248 S CA -0.436 57.802 58.200 0.063 0.000 1.058 248 S CB 0.832 64.058 63.200 0.043 0.000 0.983 248 S HN 0.566 nan 8.310 nan 0.000 0.495 249 R N 0.363 120.930 120.500 0.113 0.000 3.525 249 R HA -0.163 4.178 4.340 0.002 0.000 0.276 249 R C -0.701 175.681 176.300 0.136 0.000 1.116 249 R CA 0.511 56.693 56.100 0.138 0.000 0.745 249 R CB -1.632 28.750 30.300 0.137 0.000 1.185 249 R HN 0.416 nan 8.270 nan 0.000 0.454 250 K N 0.296 120.767 120.400 0.117 0.000 2.090 250 K HA 0.398 4.719 4.320 0.002 0.000 0.250 250 K C 0.935 177.596 176.600 0.101 0.000 1.004 250 K CA 0.398 56.751 56.287 0.110 0.000 0.919 250 K CB 0.805 33.360 32.500 0.092 0.000 1.045 250 K HN 0.256 nan 8.250 nan 0.000 0.471 251 G N 0.183 109.044 108.800 0.101 0.000 2.554 251 G HA2 0.340 4.301 3.960 0.002 0.000 0.238 251 G HA3 0.340 4.301 3.960 0.002 0.000 0.238 251 G C -0.886 174.059 174.900 0.076 0.000 1.259 251 G CA -0.370 44.783 45.100 0.089 0.000 0.843 251 G HN 0.301 nan 8.290 nan 0.000 0.582 252 V N 2.403 122.348 119.914 0.053 0.000 2.876 252 V HA 0.519 4.640 4.120 0.002 0.000 0.312 252 V C -0.450 175.663 176.094 0.032 0.000 1.085 252 V CA -1.134 61.195 62.300 0.048 0.000 0.945 252 V CB 2.103 33.937 31.823 0.019 0.000 1.017 252 V HN 0.836 nan 8.190 nan 0.000 0.428 253 N N 2.927 121.664 118.700 0.061 0.000 2.284 253 N HA 0.666 5.408 4.740 0.002 0.000 0.289 253 N C -1.521 174.030 175.510 0.067 0.000 1.179 253 N CA -0.597 52.476 53.050 0.037 0.000 0.774 253 N CB 3.062 41.575 38.487 0.045 0.000 1.548 253 N HN 0.469 nan 8.380 nan 0.000 0.473 254 L N 1.660 122.901 121.223 0.029 0.000 2.495 254 L HA 0.373 4.714 4.340 0.002 0.000 0.248 254 L C -2.494 174.405 176.870 0.048 0.000 1.229 254 L CA -1.490 53.382 54.840 0.052 0.000 0.942 254 L CB 1.074 43.147 42.059 0.022 0.000 1.242 254 L HN 0.181 nan 8.230 nan 0.000 0.484 255 P HA 0.153 nan 4.420 nan 0.000 0.269 255 P C 1.115 178.440 177.300 0.043 0.000 1.217 255 P CA 0.652 63.784 63.100 0.052 0.000 0.783 255 P CB 0.955 32.696 31.700 0.069 0.000 0.898 256 G N 0.438 109.246 108.800 0.013 0.000 2.609 256 G HA2 -0.291 3.671 3.960 0.002 0.000 0.235 256 G HA3 -0.291 3.671 3.960 0.002 0.000 0.235 256 G C 0.422 175.321 174.900 -0.002 0.000 1.177 256 G CA 0.250 45.349 45.100 -0.000 0.000 0.707 256 G HN 0.902 nan 8.290 nan 0.000 0.513 257 A N 1.520 124.347 122.820 0.011 0.000 2.269 257 A HA 0.650 4.971 4.320 0.002 0.000 0.302 257 A C 0.623 178.209 177.584 0.003 0.000 1.266 257 A CA 0.483 52.527 52.037 0.011 0.000 0.894 257 A CB 0.174 19.189 19.000 0.026 0.000 1.147 257 A HN 0.886 nan 8.150 nan 0.000 0.537 258 Q N 1.177 120.978 119.800 0.000 0.000 2.386 258 Q HA 0.356 4.697 4.340 0.002 0.000 0.282 258 Q C -0.754 175.242 176.000 -0.008 0.000 1.050 258 Q CA -0.218 55.582 55.803 -0.004 0.000 0.918 258 Q CB 0.600 29.338 28.738 0.001 0.000 1.266 258 Q HN 0.305 nan 8.270 nan 0.000 0.423 259 V N 3.015 122.905 119.914 -0.040 0.000 2.326 259 V HA 0.017 4.139 4.120 0.002 0.000 0.281 259 V C 0.099 176.159 176.094 -0.056 0.000 1.015 259 V CA -0.581 61.670 62.300 -0.081 0.000 0.823 259 V CB 1.261 32.944 31.823 -0.233 0.000 1.009 259 V HN 0.949 nan 8.190 nan 0.000 0.436 260 D N 3.392 123.805 120.400 0.021 0.000 2.358 260 D HA -0.050 4.592 4.640 0.002 0.000 0.241 260 D C 0.466 176.779 176.300 0.020 0.000 1.094 260 D CA -0.160 53.859 54.000 0.031 0.000 0.907 260 D CB 0.158 40.994 40.800 0.061 0.000 0.893 260 D HN 0.286 nan 8.370 nan 0.000 0.528 261 L N 2.038 123.239 121.223 -0.038 0.000 2.426 261 L HA 0.269 4.610 4.340 0.002 0.000 0.271 261 L C -2.036 174.801 176.870 -0.055 0.000 1.169 261 L CA -1.633 53.170 54.840 -0.060 0.000 0.836 261 L CB 0.327 42.268 42.059 -0.196 0.000 1.112 261 L HN -0.083 nan 8.230 nan 0.000 0.465 262 P HA 0.212 nan 4.420 nan 0.000 0.282 262 P C 0.471 177.761 177.300 -0.017 0.000 1.249 262 P CA -0.474 62.618 63.100 -0.013 0.000 0.806 262 P CB 0.849 32.551 31.700 0.002 0.000 0.984 263 G N 1.342 110.143 108.800 0.001 0.000 2.586 263 G HA2 -0.009 3.952 3.960 0.002 0.000 0.215 263 G HA3 -0.009 3.952 3.960 0.002 0.000 0.215 263 G C 0.056 174.974 174.900 0.029 0.000 1.128 263 G CA 0.540 45.654 45.100 0.024 0.000 0.774 263 G HN 0.414 nan 8.290 nan 0.000 0.543 264 L N 1.338 122.572 121.223 0.018 0.000 2.573 264 L HA 0.355 4.696 4.340 0.002 0.000 0.260 264 L C 0.430 177.312 176.870 0.020 0.000 0.997 264 L CA -0.929 53.924 54.840 0.021 0.000 0.890 264 L CB 1.261 43.331 42.059 0.018 0.000 1.179 264 L HN 0.116 nan 8.230 nan 0.000 0.439 265 S N 1.173 116.887 115.700 0.023 0.000 2.626 265 S HA 0.235 4.707 4.470 0.002 0.000 0.257 265 S C 1.044 175.664 174.600 0.034 0.000 1.288 265 S CA -0.040 58.176 58.200 0.027 0.000 0.980 265 S CB 0.759 63.976 63.200 0.029 0.000 0.975 265 S HN 0.640 nan 8.310 nan 0.000 0.577 266 E N -0.380 119.842 120.200 0.036 0.000 2.153 266 E HA -0.181 4.170 4.350 0.002 0.000 0.194 266 E C 2.057 178.689 176.600 0.053 0.000 0.988 266 E CA 0.967 57.392 56.400 0.040 0.000 0.811 266 E CB -0.112 29.610 29.700 0.037 0.000 0.746 266 E HN 0.642 nan 8.360 nan 0.000 0.466 267 Q N 1.203 121.037 119.800 0.056 0.000 1.967 267 Q HA -0.191 4.151 4.340 0.002 0.000 0.202 267 Q C 1.548 177.605 176.000 0.094 0.000 0.985 267 Q CA 1.991 57.840 55.803 0.077 0.000 0.839 267 Q CB -0.341 28.442 28.738 0.075 0.000 0.906 267 Q HN 0.284 nan 8.270 nan 0.000 0.423 268 D N -0.765 119.677 120.400 0.070 0.000 2.191 268 D HA -0.184 4.457 4.640 0.002 0.000 0.195 268 D C 1.822 178.142 176.300 0.033 0.000 1.003 268 D CA 1.663 55.690 54.000 0.045 0.000 0.867 268 D CB -0.068 40.751 40.800 0.033 0.000 0.926 268 D HN 0.165 nan 8.370 nan 0.000 0.450 269 V N 0.761 120.703 119.914 0.047 0.000 2.427 269 V HA -0.183 3.939 4.120 0.002 0.000 0.248 269 V C 2.541 178.681 176.094 0.076 0.000 1.051 269 V CA 1.347 63.673 62.300 0.043 0.000 1.048 269 V CB -0.295 31.552 31.823 0.040 0.000 0.666 269 V HN 0.111 nan 8.190 nan 0.000 0.456 270 R N -0.315 120.258 120.500 0.121 0.000 2.073 270 R HA -0.118 4.223 4.340 0.002 0.000 0.229 270 R C 2.113 178.592 176.300 0.297 0.000 1.120 270 R CA 1.594 57.820 56.100 0.210 0.000 0.967 270 R CB -0.360 30.068 30.300 0.214 0.000 0.862 270 R HN 0.510 nan 8.270 nan 0.000 0.436 271 D N 0.982 121.522 120.400 0.233 0.000 2.108 271 D HA -0.205 4.437 4.640 0.002 0.000 0.190 271 D C 1.965 178.203 176.300 -0.102 0.000 0.995 271 D CA 1.325 55.347 54.000 0.037 0.000 0.834 271 D CB -0.457 40.278 40.800 -0.108 0.000 0.967 271 D HN 0.135 nan 8.370 nan 0.000 0.446 272 L N 0.464 121.636 121.223 -0.085 0.000 2.081 272 L HA -0.203 4.139 4.340 0.002 0.000 0.212 272 L C 2.511 179.383 176.870 0.004 0.000 1.080 272 L CA 1.134 55.930 54.840 -0.073 0.000 0.754 272 L CB -0.365 41.662 42.059 -0.054 0.000 0.893 272 L HN -0.020 nan 8.230 nan 0.000 0.433 273 R N -0.426 120.115 120.500 0.067 0.000 2.073 273 R HA -0.129 4.212 4.340 0.002 0.000 0.229 273 R C 2.184 178.556 176.300 0.119 0.000 1.120 273 R CA 1.395 57.543 56.100 0.079 0.000 0.967 273 R CB -1.193 29.169 30.300 0.103 0.000 0.862 273 R HN 0.342 nan 8.270 nan 0.000 0.436 274 F N 1.536 121.491 119.950 0.009 0.000 2.095 274 F HA -0.137 4.391 4.527 0.002 0.000 0.298 274 F C 2.228 178.066 175.800 0.063 0.000 1.104 274 F CA 1.778 59.801 58.000 0.038 0.000 1.232 274 F CB -0.590 38.282 39.000 -0.214 0.000 0.987 274 F HN 0.113 nan 8.300 nan 0.000 0.475 275 G N 0.366 109.336 108.800 0.282 0.000 2.513 275 G HA2 -0.311 3.650 3.960 0.002 0.000 0.219 275 G HA3 -0.311 3.650 3.960 0.002 0.000 0.219 275 G C 1.621 176.533 174.900 0.020 0.000 1.160 275 G CA 1.636 46.807 45.100 0.118 0.000 0.767 275 G HN 0.379 nan 8.290 nan 0.000 0.571 276 V N 0.531 120.437 119.914 -0.012 0.000 2.453 276 V HA -0.108 4.014 4.120 0.002 0.000 0.247 276 V C 2.605 178.646 176.094 -0.089 0.000 1.048 276 V CA 2.038 64.311 62.300 -0.045 0.000 1.049 276 V CB -0.469 31.328 31.823 -0.044 0.000 0.672 276 V HN 0.469 nan 8.190 nan 0.000 0.457 277 E N -0.504 119.610 120.200 -0.142 0.000 2.077 277 E HA -0.187 4.164 4.350 0.002 0.000 0.193 277 E C 1.949 178.302 176.600 -0.412 0.000 0.989 277 E CA 1.295 57.520 56.400 -0.291 0.000 0.800 277 E CB -0.152 29.311 29.700 -0.395 0.000 0.746 277 E HN 0.707 nan 8.360 nan 0.000 0.452 278 H N -0.895 117.978 119.070 -0.328 0.000 2.539 278 H HA 0.142 4.699 4.556 0.002 0.000 0.269 278 H C 0.859 176.117 175.328 -0.117 0.000 0.980 278 H CA 0.635 56.527 56.048 -0.261 0.000 1.152 278 H CB 0.836 30.362 29.762 -0.394 0.000 1.407 278 H HN 0.286 nan 8.280 nan 0.000 0.564 279 G N 2.153 110.943 108.800 -0.017 0.000 2.272 279 G HA2 -0.287 3.674 3.960 0.002 0.000 0.280 279 G HA3 -0.287 3.674 3.960 0.002 0.000 0.280 279 G C 0.615 175.526 174.900 0.018 0.000 1.067 279 G CA 0.387 45.484 45.100 -0.006 0.000 0.902 279 G HN 0.405 nan 8.290 nan 0.000 0.500 280 V N -3.035 116.894 119.914 0.024 0.000 3.332 280 V HA 0.473 4.595 4.120 0.002 0.000 0.305 280 V C 1.092 177.175 176.094 -0.019 0.000 1.114 280 V CA 1.184 63.489 62.300 0.008 0.000 1.194 280 V CB 0.889 32.706 31.823 -0.010 0.000 1.027 280 V HN 0.223 nan 8.190 nan 0.000 0.492 281 D N 1.414 121.793 120.400 -0.034 0.000 2.388 281 D HA 0.401 5.042 4.640 0.002 0.000 0.208 281 D C 0.049 176.311 176.300 -0.064 0.000 1.035 281 D CA 0.517 54.499 54.000 -0.031 0.000 0.875 281 D CB 0.321 41.119 40.800 -0.005 0.000 0.984 281 D HN 0.594 nan 8.370 nan 0.000 0.508 282 I N 0.203 120.695 120.570 -0.130 0.000 2.827 282 I HA 0.282 4.454 4.170 0.002 0.000 0.298 282 I C -1.355 174.596 176.117 -0.277 0.000 1.235 282 I CA -1.051 60.135 61.300 -0.191 0.000 1.021 282 I CB 3.216 41.049 38.000 -0.279 0.000 1.259 282 I HN -0.375 nan 8.210 nan 0.000 0.427 283 V N 5.009 124.798 119.914 -0.209 0.000 2.444 283 V HA 0.423 4.545 4.120 0.002 0.000 0.294 283 V C -0.888 175.160 176.094 -0.078 0.000 1.022 283 V CA -0.533 61.654 62.300 -0.189 0.000 0.850 283 V CB 1.473 33.234 31.823 -0.102 0.000 0.992 283 V HN 0.320 nan 8.190 nan 0.000 0.426 284 F N 3.498 123.429 119.950 -0.030 0.000 2.404 284 F HA 0.613 5.141 4.527 0.002 0.000 0.358 284 F C 0.749 176.529 175.800 -0.034 0.000 1.120 284 F CA -1.303 56.681 58.000 -0.026 0.000 1.144 284 F CB 1.081 40.071 39.000 -0.017 0.000 1.133 284 F HN 0.511 nan 8.300 nan 0.000 0.495 285 A N 3.262 126.169 122.820 0.145 0.000 2.478 285 A HA 0.507 4.829 4.320 0.002 0.000 0.327 285 A C 0.384 177.998 177.584 0.051 0.000 1.431 285 A CA -0.499 51.581 52.037 0.071 0.000 1.014 285 A CB -0.352 18.674 19.000 0.044 0.000 1.143 285 A HN 0.635 nan 8.150 nan 0.000 0.532 286 S N 1.054 116.790 115.700 0.059 0.000 2.558 286 S HA 0.212 4.683 4.470 0.002 0.000 0.287 286 S C 0.311 174.986 174.600 0.125 0.000 1.321 286 S CA 0.337 58.550 58.200 0.021 0.000 1.048 286 S CB -0.445 62.835 63.200 0.134 0.000 0.844 286 S HN 0.832 nan 8.310 nan 0.000 0.512 287 F N -0.906 119.048 119.950 0.006 0.000 3.100 287 F HA -0.187 4.341 4.527 0.002 0.000 0.284 287 F C 0.590 176.390 175.800 -0.001 0.000 0.875 287 F CA -0.127 57.872 58.000 -0.002 0.000 1.039 287 F CB -2.267 36.726 39.000 -0.012 0.000 1.111 287 F HN 0.270 nan 8.300 nan 0.000 0.575 288 V N 1.190 121.158 119.914 0.090 0.000 2.506 288 V HA -0.140 3.982 4.120 0.002 0.000 0.296 288 V C 1.418 177.550 176.094 0.063 0.000 1.004 288 V CA 1.098 63.434 62.300 0.061 0.000 1.150 288 V CB 0.695 32.529 31.823 0.018 0.000 0.911 288 V HN 0.356 nan 8.190 nan 0.000 0.476 289 R N 3.661 124.199 120.500 0.063 0.000 2.307 289 R HA 0.282 4.623 4.340 0.002 0.000 0.200 289 R C 0.157 176.475 176.300 0.031 0.000 0.893 289 R CA 0.060 56.194 56.100 0.057 0.000 1.042 289 R CB 0.301 30.639 30.300 0.064 0.000 1.059 289 R HN 0.800 nan 8.270 nan 0.000 0.530 290 K N -1.979 118.430 120.400 0.016 0.000 2.642 290 K HA 0.501 4.822 4.320 0.002 0.000 0.290 290 K C -0.097 176.496 176.600 -0.011 0.000 1.006 290 K CA -0.300 55.987 56.287 0.000 0.000 0.869 290 K CB 0.919 33.425 32.500 0.008 0.000 1.499 290 K HN -0.157 nan 8.250 nan 0.000 0.403 291 A N 1.188 123.995 122.820 -0.022 0.000 1.927 291 A HA -0.277 4.044 4.320 0.002 0.000 0.220 291 A C 2.246 179.821 177.584 -0.016 0.000 1.185 291 A CA 2.937 54.957 52.037 -0.028 0.000 0.639 291 A CB -1.264 17.718 19.000 -0.029 0.000 0.820 291 A HN 0.933 nan 8.150 nan 0.000 0.451 292 S N 0.141 115.836 115.700 -0.008 0.000 2.387 292 S HA -0.258 4.214 4.470 0.002 0.000 0.230 292 S C 1.468 176.068 174.600 -0.000 0.000 1.035 292 S CA 1.834 60.033 58.200 -0.003 0.000 1.014 292 S CB -0.679 62.522 63.200 0.002 0.000 0.836 292 S HN 0.525 nan 8.310 nan 0.000 0.466 293 D N 0.753 121.155 120.400 0.003 0.000 2.218 293 D HA -0.052 4.590 4.640 0.002 0.000 0.204 293 D C 2.017 178.320 176.300 0.005 0.000 0.976 293 D CA 1.209 55.215 54.000 0.010 0.000 0.853 293 D CB -0.364 40.449 40.800 0.022 0.000 0.939 293 D HN 0.468 nan 8.370 nan 0.000 0.481 294 V N -0.163 119.748 119.914 -0.005 0.000 2.500 294 V HA 0.100 4.221 4.120 0.002 0.000 0.243 294 V C 2.104 178.192 176.094 -0.011 0.000 1.039 294 V CA 1.441 63.736 62.300 -0.009 0.000 1.053 294 V CB -0.203 31.609 31.823 -0.019 0.000 0.695 294 V HN 0.103 nan 8.190 nan 0.000 0.463 295 A N 0.971 123.785 122.820 -0.010 0.000 1.915 295 A HA -0.223 4.098 4.320 0.002 0.000 0.220 295 A C 2.563 180.142 177.584 -0.009 0.000 1.198 295 A CA 3.227 55.259 52.037 -0.008 0.000 0.647 295 A CB -1.465 17.532 19.000 -0.005 0.000 0.825 295 A HN 1.170 nan 8.150 nan 0.000 0.456 296 A N -0.692 122.125 122.820 -0.005 0.000 1.869 296 A HA -0.157 4.165 4.320 0.002 0.000 0.218 296 A C 2.276 179.854 177.584 -0.011 0.000 1.203 296 A CA 2.529 54.564 52.037 -0.004 0.000 0.638 296 A CB -1.302 17.700 19.000 0.003 0.000 0.831 296 A HN 0.644 nan 8.150 nan 0.000 0.450 297 V N -0.349 119.558 119.914 -0.011 0.000 2.295 297 V HA -0.280 3.841 4.120 0.002 0.000 0.246 297 V C 2.606 178.679 176.094 -0.035 0.000 1.049 297 V CA 2.420 64.708 62.300 -0.019 0.000 1.024 297 V CB -0.926 30.888 31.823 -0.015 0.000 0.648 297 V HN 0.619 nan 8.190 nan 0.000 0.447 298 R N 0.099 120.578 120.500 -0.035 0.000 2.097 298 R HA -0.221 4.121 4.340 0.002 0.000 0.236 298 R C 2.386 178.642 176.300 -0.075 0.000 1.135 298 R CA 1.953 58.020 56.100 -0.055 0.000 0.934 298 R CB -0.764 29.514 30.300 -0.037 0.000 0.846 298 R HN 0.497 nan 8.270 nan 0.000 0.431 299 A N 0.625 123.415 122.820 -0.050 0.000 1.863 299 A HA -0.297 4.024 4.320 0.002 0.000 0.218 299 A C 2.395 179.950 177.584 -0.048 0.000 1.233 299 A CA 2.565 54.575 52.037 -0.045 0.000 0.655 299 A CB -1.533 17.453 19.000 -0.022 0.000 0.839 299 A HN 0.595 nan 8.150 nan 0.000 0.454 300 A N -1.303 121.498 122.820 -0.032 0.000 1.927 300 A HA -0.178 4.143 4.320 0.002 0.000 0.220 300 A C 2.069 179.630 177.584 -0.038 0.000 1.185 300 A CA 2.118 54.141 52.037 -0.024 0.000 0.639 300 A CB -0.736 18.256 19.000 -0.014 0.000 0.820 300 A HN 0.590 nan 8.150 nan 0.000 0.451 301 L N -1.394 119.794 121.223 -0.058 0.000 2.189 301 L HA 0.057 4.399 4.340 0.002 0.000 0.214 301 L C 1.510 178.324 176.870 -0.092 0.000 1.097 301 L CA 1.553 56.348 54.840 -0.074 0.000 0.764 301 L CB -1.556 40.449 42.059 -0.090 0.000 0.900 301 L HN 0.919 nan 8.230 nan 0.000 0.436 302 G N -2.281 106.453 108.800 -0.110 0.000 2.829 302 G HA2 -0.220 3.741 3.960 0.002 0.000 0.628 302 G HA3 -0.220 3.741 3.960 0.002 0.000 0.628 302 G C -1.824 172.960 174.900 -0.193 0.000 1.412 302 G CA -0.247 44.786 45.100 -0.112 0.000 0.864 302 G HN 0.130 nan 8.290 nan 0.000 0.544 303 P HA 0.068 nan 4.420 nan 0.000 0.220 303 P C 1.442 178.721 177.300 -0.035 0.000 1.152 303 P CA 1.485 64.515 63.100 -0.117 0.000 0.812 303 P CB 0.016 31.729 31.700 0.022 0.000 0.792 304 E N -0.223 119.957 120.200 -0.033 0.000 2.501 304 E HA -0.050 4.301 4.350 0.002 0.000 0.203 304 E C 1.178 177.761 176.600 -0.029 0.000 1.072 304 E CA 1.161 57.550 56.400 -0.019 0.000 0.885 304 E CB -0.729 28.954 29.700 -0.029 0.000 0.813 304 E HN 0.317 nan 8.360 nan 0.000 0.556 305 G N -0.111 108.648 108.800 -0.069 0.000 4.683 305 G HA2 0.133 4.094 3.960 0.002 0.000 0.273 305 G HA3 0.133 4.094 3.960 0.002 0.000 0.273 305 G C 0.214 175.069 174.900 -0.076 0.000 1.065 305 G CA -0.503 44.558 45.100 -0.065 0.000 0.837 305 G HN 0.142 nan 8.290 nan 0.000 0.526 306 H N 0.114 119.175 119.070 -0.016 0.000 2.421 306 H HA -0.057 4.500 4.556 0.002 0.000 0.298 306 H C 2.692 178.011 175.328 -0.015 0.000 1.087 306 H CA 1.841 57.880 56.048 -0.015 0.000 1.330 306 H CB 0.511 30.265 29.762 -0.014 0.000 1.388 306 H HN 0.420 nan 8.280 nan 0.000 0.526 307 G N 0.725 109.585 108.800 0.100 0.000 2.422 307 G HA2 -0.120 3.841 3.960 0.002 0.000 0.218 307 G HA3 -0.120 3.841 3.960 0.002 0.000 0.218 307 G C 0.660 175.574 174.900 0.025 0.000 1.140 307 G CA 0.048 45.180 45.100 0.052 0.000 0.775 307 G HN 0.229 nan 8.290 nan 0.000 0.545 308 I N 1.524 122.098 120.570 0.007 0.000 2.752 308 I HA 0.018 4.189 4.170 0.002 0.000 0.289 308 I C 0.127 176.238 176.117 -0.011 0.000 1.197 308 I CA 0.258 61.550 61.300 -0.015 0.000 1.432 308 I CB 0.513 38.491 38.000 -0.036 0.000 1.359 308 I HN 0.008 nan 8.210 nan 0.000 0.571 309 K N 7.356 127.747 120.400 -0.015 0.000 2.174 309 K HA 0.552 4.873 4.320 0.002 0.000 0.275 309 K C -0.408 176.188 176.600 -0.007 0.000 1.015 309 K CA -0.515 55.770 56.287 -0.003 0.000 0.933 309 K CB 1.849 34.354 32.500 0.008 0.000 1.025 309 K HN 0.493 nan 8.250 nan 0.000 0.463 310 I N 4.161 124.736 120.570 0.009 0.000 2.389 310 I HA 0.270 4.441 4.170 0.002 0.000 0.288 310 I C -0.400 175.747 176.117 0.050 0.000 0.999 310 I CA -0.843 60.466 61.300 0.016 0.000 1.129 310 I CB 1.241 39.241 38.000 0.001 0.000 1.288 310 I HN 0.231 nan 8.210 nan 0.000 0.444 311 I N 5.058 125.694 120.570 0.110 0.000 2.382 311 I HA 0.241 4.412 4.170 0.002 0.000 0.286 311 I C 0.137 176.323 176.117 0.115 0.000 1.002 311 I CA -0.377 61.014 61.300 0.152 0.000 1.135 311 I CB 1.508 39.715 38.000 0.346 0.000 1.288 311 I HN 0.430 nan 8.210 nan 0.000 0.448 312 S N 6.678 122.401 115.700 0.038 0.000 2.474 312 S HA 0.290 4.761 4.470 0.002 0.000 0.276 312 S C 0.205 174.799 174.600 -0.010 0.000 1.227 312 S CA -0.708 57.497 58.200 0.009 0.000 1.050 312 S CB 0.590 63.772 63.200 -0.029 0.000 0.939 312 S HN 0.345 nan 8.310 nan 0.000 0.490 313 K N 2.959 123.341 120.400 -0.030 0.000 2.276 313 K HA 0.286 4.607 4.320 0.002 0.000 0.285 313 K C -0.527 176.020 176.600 -0.088 0.000 1.062 313 K CA -0.435 55.797 56.287 -0.092 0.000 0.918 313 K CB 0.549 32.959 32.500 -0.150 0.000 1.055 313 K HN 0.441 nan 8.250 nan 0.000 0.477 314 I N 3.907 124.442 120.570 -0.058 0.000 2.291 314 I HA 0.045 4.216 4.170 0.002 0.000 0.292 314 I C 0.854 176.914 176.117 -0.095 0.000 1.064 314 I CA 0.340 61.622 61.300 -0.029 0.000 1.269 314 I CB 0.371 38.406 38.000 0.058 0.000 1.418 314 I HN 0.695 nan 8.210 nan 0.000 0.485 315 E N 4.630 124.751 120.200 -0.131 0.000 2.526 315 E HA 0.087 4.438 4.350 0.002 0.000 0.208 315 E C -0.425 176.166 176.600 -0.015 0.000 0.997 315 E CA -0.072 56.209 56.400 -0.199 0.000 0.961 315 E CB 0.535 29.828 29.700 -0.678 0.000 1.030 315 E HN 0.796 nan 8.360 nan 0.000 0.483 316 N N -1.739 116.985 118.700 0.040 0.000 3.227 316 N HA -0.050 4.691 4.740 0.002 0.000 0.241 316 N C 0.320 175.880 175.510 0.083 0.000 1.480 316 N CA -0.660 52.445 53.050 0.091 0.000 0.886 316 N CB 0.320 38.907 38.487 0.167 0.000 1.406 316 N HN -0.230 nan 8.380 nan 0.000 0.514 317 H N -0.189 118.895 119.070 0.023 0.000 2.353 317 H HA -0.156 4.401 4.556 0.002 0.000 0.298 317 H C 1.088 176.429 175.328 0.021 0.000 1.103 317 H CA 2.618 58.672 56.048 0.011 0.000 1.293 317 H CB 0.291 30.056 29.762 0.005 0.000 1.372 317 H HN 0.816 nan 8.280 nan 0.000 0.501 318 E N -0.419 119.898 120.200 0.195 0.000 2.046 318 E HA -0.087 4.264 4.350 0.002 0.000 0.190 318 E C 2.533 179.174 176.600 0.069 0.000 0.982 318 E CA 0.871 57.361 56.400 0.150 0.000 0.800 318 E CB -0.389 29.385 29.700 0.124 0.000 0.756 318 E HN 0.524 nan 8.360 nan 0.000 0.449 319 G N 0.959 109.797 108.800 0.064 0.000 2.529 319 G HA2 -0.309 3.652 3.960 0.002 0.000 0.219 319 G HA3 -0.309 3.652 3.960 0.002 0.000 0.219 319 G C 1.666 176.606 174.900 0.066 0.000 1.177 319 G CA 1.323 46.458 45.100 0.059 0.000 0.773 319 G HN 0.257 nan 8.290 nan 0.000 0.573 320 V N 0.877 120.792 119.914 0.002 0.000 2.252 320 V HA -0.197 3.925 4.120 0.002 0.000 0.249 320 V C 2.898 178.974 176.094 -0.030 0.000 1.056 320 V CA 2.188 64.460 62.300 -0.046 0.000 1.022 320 V CB -0.387 31.314 31.823 -0.204 0.000 0.641 320 V HN 0.210 nan 8.190 nan 0.000 0.445 321 K N 0.217 120.562 120.400 -0.092 0.000 2.152 321 K HA -0.100 4.221 4.320 0.002 0.000 0.206 321 K C 1.707 178.327 176.600 0.033 0.000 1.048 321 K CA 1.328 57.591 56.287 -0.039 0.000 0.933 321 K CB -0.281 32.223 32.500 0.007 0.000 0.721 321 K HN 0.496 nan 8.250 nan 0.000 0.447 322 R N -0.556 119.976 120.500 0.053 0.000 2.696 322 R HA 0.118 4.459 4.340 0.002 0.000 0.355 322 R C 1.196 177.529 176.300 0.055 0.000 1.138 322 R CA -0.356 55.773 56.100 0.048 0.000 1.059 322 R CB -0.205 30.112 30.300 0.028 0.000 1.380 322 R HN 0.020 nan 8.270 nan 0.000 0.578 323 F N 2.351 122.276 119.950 -0.042 0.000 2.065 323 F HA -0.285 4.243 4.527 0.002 0.000 0.298 323 F C 1.676 177.457 175.800 -0.032 0.000 1.112 323 F CA 1.944 59.918 58.000 -0.043 0.000 1.212 323 F CB 0.133 39.098 39.000 -0.058 0.000 0.975 323 F HN 0.063 nan 8.300 nan 0.000 0.476 324 D N 0.371 120.809 120.400 0.063 0.000 2.126 324 D HA -0.292 4.349 4.640 0.002 0.000 0.190 324 D C 2.103 178.312 176.300 -0.151 0.000 1.001 324 D CA 2.140 56.120 54.000 -0.035 0.000 0.841 324 D CB -0.758 40.067 40.800 0.042 0.000 0.949 324 D HN 0.698 nan 8.370 nan 0.000 0.446 325 E N 0.987 121.128 120.200 -0.097 0.000 2.077 325 E HA -0.152 4.199 4.350 0.002 0.000 0.193 325 E C 2.419 178.939 176.600 -0.132 0.000 0.989 325 E CA 0.886 57.233 56.400 -0.089 0.000 0.800 325 E CB -0.600 29.072 29.700 -0.046 0.000 0.746 325 E HN 0.302 nan 8.360 nan 0.000 0.452 326 I N 1.102 121.569 120.570 -0.173 0.000 2.194 326 I HA -0.278 3.893 4.170 0.002 0.000 0.246 326 I C 2.775 178.724 176.117 -0.280 0.000 1.093 326 I CA 1.091 62.269 61.300 -0.202 0.000 1.355 326 I CB -0.486 37.387 38.000 -0.212 0.000 1.046 326 I HN 0.245 nan 8.210 nan 0.000 0.413 327 L N 0.842 121.786 121.223 -0.465 0.000 2.017 327 L HA -0.244 4.097 4.340 0.002 0.000 0.208 327 L C 2.563 179.303 176.870 -0.217 0.000 1.073 327 L CA 1.738 56.315 54.840 -0.438 0.000 0.745 327 L CB -0.422 41.277 42.059 -0.600 0.000 0.894 327 L HN 0.327 nan 8.230 nan 0.000 0.432 328 E N -1.069 119.029 120.200 -0.170 0.000 2.333 328 E HA -0.221 4.131 4.350 0.002 0.000 0.200 328 E C 1.804 178.359 176.600 -0.076 0.000 1.010 328 E CA 1.106 57.447 56.400 -0.097 0.000 0.841 328 E CB 0.261 29.916 29.700 -0.075 0.000 0.757 328 E HN 0.372 nan 8.360 nan 0.000 0.508 329 V N -0.750 119.111 119.914 -0.088 0.000 3.219 329 V HA 0.027 4.148 4.120 0.002 0.000 0.240 329 V C 0.483 176.545 176.094 -0.054 0.000 1.222 329 V CA 0.261 62.525 62.300 -0.060 0.000 1.181 329 V CB 1.105 32.895 31.823 -0.055 0.000 0.941 329 V HN 0.038 nan 8.190 nan 0.000 0.471 330 S N 0.968 116.622 115.700 -0.076 0.000 2.593 330 S HA 0.101 4.572 4.470 0.002 0.000 0.269 330 S C 0.698 175.274 174.600 -0.041 0.000 1.334 330 S CA -0.329 57.837 58.200 -0.056 0.000 1.015 330 S CB 0.749 63.905 63.200 -0.073 0.000 0.912 330 S HN 0.376 nan 8.310 nan 0.000 0.541 331 D N 0.624 121.015 120.400 -0.015 0.000 2.234 331 D HA 0.195 4.836 4.640 0.002 0.000 0.205 331 D C 0.976 177.277 176.300 0.002 0.000 0.962 331 D CA 0.838 54.836 54.000 -0.004 0.000 0.855 331 D CB 0.152 40.959 40.800 0.011 0.000 0.951 331 D HN 0.665 nan 8.370 nan 0.000 0.500 332 G N -0.570 108.234 108.800 0.007 0.000 2.561 332 G HA2 0.465 4.426 3.960 0.002 0.000 0.310 332 G HA3 0.465 4.426 3.960 0.002 0.000 0.310 332 G C -1.713 173.195 174.900 0.014 0.000 1.292 332 G CA -0.515 44.594 45.100 0.016 0.000 0.811 332 G HN -0.080 nan 8.290 nan 0.000 0.482 333 I N 0.509 121.100 120.570 0.035 0.000 2.730 333 I HA 0.565 4.737 4.170 0.002 0.000 0.298 333 I C -0.471 175.646 176.117 -0.001 0.000 1.089 333 I CA -0.776 60.551 61.300 0.044 0.000 1.041 333 I CB 1.947 40.044 38.000 0.162 0.000 1.235 333 I HN 0.646 nan 8.210 nan 0.000 0.423 334 M N 5.453 125.024 119.600 -0.049 0.000 2.190 334 M HA 0.447 4.929 4.480 0.002 0.000 0.312 334 M C -1.526 174.717 176.300 -0.096 0.000 0.990 334 M CA -0.672 54.544 55.300 -0.141 0.000 0.927 334 M CB 1.579 33.995 32.600 -0.306 0.000 1.571 334 M HN 0.249 nan 8.290 nan 0.000 0.427 335 V N 5.322 125.185 119.914 -0.086 0.000 2.352 335 V HA 0.238 4.359 4.120 0.002 0.000 0.253 335 V C 0.658 176.691 176.094 -0.102 0.000 1.083 335 V CA -0.191 62.063 62.300 -0.076 0.000 0.993 335 V CB 0.341 32.122 31.823 -0.070 0.000 1.111 335 V HN 0.894 nan 8.190 nan 0.000 0.490 336 A N 5.699 128.448 122.820 -0.119 0.000 3.037 336 A HA 0.269 4.590 4.320 0.002 0.000 0.272 336 A C 1.550 179.070 177.584 -0.107 0.000 1.723 336 A CA -0.297 51.656 52.037 -0.140 0.000 1.413 336 A CB -0.477 18.402 19.000 -0.201 0.000 1.112 336 A HN 0.874 nan 8.150 nan 0.000 0.606 337 R N 1.040 121.492 120.500 -0.079 0.000 2.127 337 R HA -0.154 4.188 4.340 0.002 0.000 0.238 337 R C 2.270 178.542 176.300 -0.047 0.000 1.134 337 R CA 1.647 57.715 56.100 -0.054 0.000 0.975 337 R CB -0.226 30.054 30.300 -0.034 0.000 0.865 337 R HN 0.696 nan 8.270 nan 0.000 0.447 338 G N 1.207 109.978 108.800 -0.048 0.000 2.701 338 G HA2 -0.305 3.656 3.960 0.002 0.000 0.215 338 G HA3 -0.305 3.656 3.960 0.002 0.000 0.215 338 G C 0.906 175.790 174.900 -0.027 0.000 1.297 338 G CA 1.178 46.261 45.100 -0.029 0.000 0.807 338 G HN 0.201 nan 8.290 nan 0.000 0.608 339 D N 0.172 120.547 120.400 -0.040 0.000 2.126 339 D HA -0.146 4.496 4.640 0.002 0.000 0.190 339 D C 2.461 178.755 176.300 -0.009 0.000 1.001 339 D CA 1.231 55.228 54.000 -0.005 0.000 0.841 339 D CB -0.385 40.375 40.800 -0.068 0.000 0.949 339 D HN 0.141 nan 8.370 nan 0.000 0.446 340 L N 1.068 122.264 121.223 -0.046 0.000 2.081 340 L HA -0.099 4.242 4.340 0.002 0.000 0.212 340 L C 2.183 179.033 176.870 -0.032 0.000 1.080 340 L CA 2.025 56.843 54.840 -0.036 0.000 0.754 340 L CB -0.858 41.166 42.059 -0.059 0.000 0.893 340 L HN 0.049 nan 8.230 nan 0.000 0.433 341 G N -1.625 107.154 108.800 -0.036 0.000 2.848 341 G HA2 -0.040 3.922 3.960 0.002 0.000 0.208 341 G HA3 -0.040 3.922 3.960 0.002 0.000 0.208 341 G C 1.386 176.247 174.900 -0.066 0.000 1.152 341 G CA 0.731 45.808 45.100 -0.037 0.000 0.789 341 G HN 0.504 nan 8.290 nan 0.000 0.531 342 I N -0.888 119.637 120.570 -0.076 0.000 3.565 342 I HA 0.122 4.293 4.170 0.002 0.000 0.287 342 I C 2.137 178.174 176.117 -0.134 0.000 1.193 342 I CA 0.055 61.263 61.300 -0.153 0.000 1.402 342 I CB 0.170 38.091 38.000 -0.132 0.000 1.284 342 I HN -0.065 nan 8.210 nan 0.000 0.454 343 E N 1.950 122.125 120.200 -0.042 0.000 2.153 343 E HA -0.036 4.316 4.350 0.002 0.000 0.194 343 E C 0.781 177.388 176.600 0.012 0.000 0.988 343 E CA 0.981 57.383 56.400 0.004 0.000 0.811 343 E CB 0.090 29.827 29.700 0.062 0.000 0.746 343 E HN 0.553 nan 8.360 nan 0.000 0.466 344 I N -2.443 118.128 120.570 0.002 0.000 2.957 344 I HA 0.472 4.643 4.170 0.002 0.000 0.310 344 I C -2.744 173.364 176.117 -0.015 0.000 1.063 344 I CA -3.122 58.191 61.300 0.022 0.000 1.033 344 I CB 2.039 40.064 38.000 0.042 0.000 1.230 344 I HN -0.367 nan 8.210 nan 0.000 0.447 345 P HA 0.139 nan 4.420 nan 0.000 0.267 345 P C 0.503 177.805 177.300 0.003 0.000 1.205 345 P CA -0.061 63.037 63.100 -0.004 0.000 0.765 345 P CB 1.252 32.961 31.700 0.016 0.000 0.828 346 A N 4.049 126.869 122.820 -0.000 0.000 1.958 346 A HA -0.276 4.045 4.320 0.002 0.000 0.221 346 A C 1.648 179.269 177.584 0.062 0.000 1.178 346 A CA 1.869 53.917 52.037 0.018 0.000 0.642 346 A CB -1.125 17.882 19.000 0.012 0.000 0.816 346 A HN 0.567 nan 8.150 nan 0.000 0.453 347 E N -0.087 120.158 120.200 0.075 0.000 2.455 347 E HA -0.117 4.234 4.350 0.002 0.000 0.202 347 E C 1.573 178.286 176.600 0.188 0.000 1.045 347 E CA 1.295 57.781 56.400 0.143 0.000 0.872 347 E CB -0.115 29.656 29.700 0.118 0.000 0.792 347 E HN 0.710 nan 8.360 nan 0.000 0.542 348 K N -0.472 119.964 120.400 0.061 0.000 2.391 348 K HA 0.135 4.456 4.320 0.002 0.000 0.197 348 K C 1.691 178.196 176.600 -0.158 0.000 1.087 348 K CA 0.151 56.385 56.287 -0.089 0.000 1.012 348 K CB 0.614 33.060 32.500 -0.091 0.000 0.925 348 K HN -0.051 nan 8.250 nan 0.000 0.547 349 V N 2.585 122.484 119.914 -0.025 0.000 2.233 349 V HA -0.357 3.764 4.120 0.002 0.000 0.252 349 V C 2.219 178.271 176.094 -0.069 0.000 1.063 349 V CA 2.494 64.771 62.300 -0.038 0.000 1.032 349 V CB -0.925 30.910 31.823 0.020 0.000 0.645 349 V HN 0.372 nan 8.190 nan 0.000 0.446 350 F N 0.882 120.802 119.950 -0.051 0.000 2.115 350 F HA -0.248 4.280 4.527 0.002 0.000 0.300 350 F C 2.023 177.784 175.800 -0.065 0.000 1.092 350 F CA 1.991 59.960 58.000 -0.052 0.000 1.245 350 F CB -1.220 37.757 39.000 -0.038 0.000 0.995 350 F HN 0.113 nan 8.300 nan 0.000 0.481 351 L N 0.823 121.395 121.223 -1.085 0.000 2.012 351 L HA -0.186 4.156 4.340 0.002 0.000 0.210 351 L C 3.061 179.708 176.870 -0.372 0.000 1.073 351 L CA 1.395 55.798 54.840 -0.729 0.000 0.748 351 L CB -1.388 40.230 42.059 -0.735 0.000 0.891 351 L HN 0.395 nan 8.230 nan 0.000 0.431 352 A N -0.327 122.305 122.820 -0.313 0.000 1.858 352 A HA -0.297 4.024 4.320 0.002 0.000 0.216 352 A C 2.298 179.748 177.584 -0.224 0.000 1.190 352 A CA 1.905 53.792 52.037 -0.251 0.000 0.617 352 A CB -0.760 18.119 19.000 -0.202 0.000 0.827 352 A HN 0.505 nan 8.150 nan 0.000 0.443 353 Q N -0.135 119.574 119.800 -0.152 0.000 2.096 353 Q HA -0.277 4.064 4.340 0.002 0.000 0.208 353 Q C 2.004 177.936 176.000 -0.112 0.000 0.993 353 Q CA 2.341 58.080 55.803 -0.106 0.000 0.862 353 Q CB -0.193 28.525 28.738 -0.035 0.000 0.915 353 Q HN 0.680 nan 8.270 nan 0.000 0.416 354 K N -0.169 120.174 120.400 -0.096 0.000 2.057 354 K HA -0.128 4.193 4.320 0.002 0.000 0.206 354 K C 2.253 178.770 176.600 -0.138 0.000 1.050 354 K CA 1.316 57.556 56.287 -0.079 0.000 0.935 354 K CB -0.249 32.239 32.500 -0.020 0.000 0.715 354 K HN 0.345 nan 8.250 nan 0.000 0.439 355 M N 0.922 120.403 119.600 -0.199 0.000 2.065 355 M HA -0.207 4.274 4.480 0.002 0.000 0.259 355 M C 2.019 178.109 176.300 -0.349 0.000 1.069 355 M CA 1.850 56.998 55.300 -0.254 0.000 1.110 355 M CB -0.262 32.163 32.600 -0.292 0.000 1.328 355 M HN 0.211 nan 8.290 nan 0.000 0.405 356 M N -0.377 118.958 119.600 -0.441 0.000 2.132 356 M HA -0.200 4.282 4.480 0.002 0.000 0.263 356 M C 2.141 178.283 176.300 -0.265 0.000 1.065 356 M CA 1.431 56.347 55.300 -0.639 0.000 1.122 356 M CB -0.506 31.736 32.600 -0.595 0.000 1.365 356 M HN 0.277 nan 8.290 nan 0.000 0.411 357 I N 0.023 120.501 120.570 -0.153 0.000 2.142 357 I HA -0.212 3.959 4.170 0.002 0.000 0.240 357 I C 2.656 178.743 176.117 -0.050 0.000 1.078 357 I CA 1.507 62.769 61.300 -0.064 0.000 1.343 357 I CB -1.175 36.795 38.000 -0.050 0.000 1.046 357 I HN 0.366 nan 8.210 nan 0.000 0.405 358 G N 0.687 109.440 108.800 -0.077 0.000 2.529 358 G HA2 -0.320 3.641 3.960 0.002 0.000 0.219 358 G HA3 -0.320 3.641 3.960 0.002 0.000 0.219 358 G C 1.794 176.673 174.900 -0.034 0.000 1.177 358 G CA 1.034 46.099 45.100 -0.060 0.000 0.773 358 G HN 0.263 nan 8.290 nan 0.000 0.573 359 R N -0.735 119.740 120.500 -0.043 0.000 2.073 359 R HA -0.053 4.288 4.340 0.002 0.000 0.234 359 R C 2.790 179.161 176.300 0.117 0.000 1.134 359 R CA 1.592 57.721 56.100 0.048 0.000 0.952 359 R CB -0.710 29.640 30.300 0.083 0.000 0.850 359 R HN 0.443 nan 8.270 nan 0.000 0.433 360 C N 0.124 119.509 119.300 0.142 0.000 2.422 360 C HA -0.055 4.406 4.460 0.002 0.000 0.279 360 C C 2.090 177.104 174.990 0.040 0.000 1.305 360 C CA 0.680 59.767 59.018 0.115 0.000 1.757 360 C CB -1.316 26.496 27.740 0.119 0.000 1.962 360 C HN 0.586 nan 8.230 nan 0.000 0.499 361 N N 0.824 119.534 118.700 0.018 0.000 2.039 361 N HA -0.143 4.598 4.740 0.002 0.000 0.193 361 N C 1.700 177.200 175.510 -0.017 0.000 1.044 361 N CA 1.040 54.087 53.050 -0.005 0.000 0.847 361 N CB -0.297 38.186 38.487 -0.006 0.000 1.030 361 N HN 0.368 nan 8.380 nan 0.000 0.422 362 L N 1.073 122.292 121.223 -0.007 0.000 2.089 362 L HA -0.258 4.083 4.340 0.002 0.000 0.213 362 L C 2.212 179.072 176.870 -0.016 0.000 1.079 362 L CA 1.497 56.330 54.840 -0.010 0.000 0.758 362 L CB -0.236 41.824 42.059 0.002 0.000 0.891 362 L HN 0.190 nan 8.230 nan 0.000 0.433 363 A N -1.501 121.319 122.820 -0.000 0.000 2.016 363 A HA 0.224 4.545 4.320 0.002 0.000 0.217 363 A C 1.696 179.258 177.584 -0.036 0.000 1.162 363 A CA 0.919 52.951 52.037 -0.008 0.000 0.662 363 A CB -0.502 18.504 19.000 0.011 0.000 0.812 363 A HN 0.709 nan 8.150 nan 0.000 0.450 364 G N -1.064 107.707 108.800 -0.048 0.000 2.130 364 G HA2 -0.174 3.787 3.960 0.002 0.000 0.216 364 G HA3 -0.174 3.787 3.960 0.002 0.000 0.216 364 G C -0.123 174.752 174.900 -0.041 0.000 0.999 364 G CA 0.287 45.344 45.100 -0.072 0.000 0.686 364 G HN 0.559 nan 8.290 nan 0.000 0.515 365 K N 0.232 120.622 120.400 -0.016 0.000 2.371 365 K HA 0.495 4.816 4.320 0.002 0.000 0.251 365 K C -2.853 173.754 176.600 0.011 0.000 0.934 365 K CA -2.205 54.080 56.287 -0.004 0.000 0.798 365 K CB 2.761 35.258 32.500 -0.005 0.000 1.204 365 K HN -0.083 nan 8.250 nan 0.000 0.427 366 P HA -0.069 nan 4.420 nan 0.000 0.266 366 P C -0.927 176.392 177.300 0.033 0.000 1.193 366 P CA -0.211 62.903 63.100 0.024 0.000 0.770 366 P CB 0.556 32.279 31.700 0.039 0.000 0.836 367 V N 3.976 123.905 119.914 0.026 0.000 2.760 367 V HA 0.474 4.595 4.120 0.002 0.000 0.309 367 V C -1.101 174.990 176.094 -0.006 0.000 1.077 367 V CA -0.778 61.536 62.300 0.022 0.000 0.910 367 V CB 2.488 34.331 31.823 0.034 0.000 1.008 367 V HN 0.149 nan 8.190 nan 0.000 0.424 368 V N 5.595 125.486 119.914 -0.039 0.000 2.513 368 V HA 0.499 4.620 4.120 0.002 0.000 0.299 368 V C 0.017 176.063 176.094 -0.081 0.000 1.035 368 V CA -0.557 61.698 62.300 -0.075 0.000 0.889 368 V CB 1.545 33.265 31.823 -0.171 0.000 0.988 368 V HN 1.071 nan 8.190 nan 0.000 0.440 369 C N 5.018 124.281 119.300 -0.062 0.000 2.319 369 C HA 0.919 5.380 4.460 0.002 0.000 0.335 369 C C 0.367 175.318 174.990 -0.066 0.000 1.274 369 C CA 0.030 59.014 59.018 -0.057 0.000 1.806 369 C CB -0.293 27.428 27.740 -0.032 0.000 2.329 369 C HN 1.132 nan 8.230 nan 0.000 0.524 370 A N 4.159 126.935 122.820 -0.072 0.000 2.556 370 A HA 0.901 5.223 4.320 0.002 0.000 0.294 370 A C -0.186 177.368 177.584 -0.049 0.000 1.091 370 A CA -0.146 51.847 52.037 -0.073 0.000 0.704 370 A CB 1.056 19.982 19.000 -0.124 0.000 1.300 370 A HN 1.474 nan 8.150 nan 0.000 0.406 371 T N 1.316 115.852 114.554 -0.031 0.000 0.630 371 T HA -0.089 4.263 4.350 0.002 0.000 0.765 371 T C 0.094 174.791 174.700 -0.005 0.000 0.991 371 T CA 0.996 63.087 62.100 -0.016 0.000 4.032 371 T CB -1.284 67.567 68.868 -0.027 0.000 2.278 371 T HN 1.548 nan 8.240 nan 0.000 0.395 372 Q N 0.038 119.842 119.800 0.007 0.000 2.493 372 Q HA -0.235 4.106 4.340 0.002 0.000 0.260 372 Q C 1.487 177.492 176.000 0.009 0.000 0.905 372 Q CA 1.439 57.248 55.803 0.011 0.000 1.140 372 Q CB -1.088 27.656 28.738 0.009 0.000 1.435 372 Q HN 0.855 nan 8.270 nan 0.000 0.581 373 M N -0.860 118.744 119.600 0.008 0.000 2.229 373 M HA -0.095 4.386 4.480 0.002 0.000 0.264 373 M C 0.655 176.961 176.300 0.011 0.000 1.063 373 M CA 1.163 56.467 55.300 0.007 0.000 1.114 373 M CB 0.215 32.819 32.600 0.006 0.000 1.387 373 M HN 0.129 nan 8.290 nan 0.000 0.420 374 L N -0.533 120.700 121.223 0.017 0.000 3.320 374 L HA 0.190 4.531 4.340 0.002 0.000 0.331 374 L C 1.174 178.059 176.870 0.026 0.000 1.306 374 L CA 0.166 55.017 54.840 0.019 0.000 0.892 374 L CB 0.056 42.129 42.059 0.024 0.000 1.337 374 L HN 0.037 nan 8.230 nan 0.000 0.604 375 E N -0.140 120.076 120.200 0.025 0.000 2.085 375 E HA -0.227 4.124 4.350 0.002 0.000 0.194 375 E C 2.007 178.629 176.600 0.037 0.000 0.994 375 E CA 1.603 58.023 56.400 0.033 0.000 0.801 375 E CB 0.181 29.898 29.700 0.028 0.000 0.743 375 E HN 0.583 nan 8.360 nan 0.000 0.453 376 S N 0.977 116.692 115.700 0.026 0.000 2.402 376 S HA -0.188 4.283 4.470 0.002 0.000 0.233 376 S C 1.972 176.592 174.600 0.033 0.000 1.030 376 S CA 1.193 59.407 58.200 0.023 0.000 1.003 376 S CB -0.403 62.800 63.200 0.005 0.000 0.813 376 S HN 0.217 nan 8.310 nan 0.000 0.477 377 M N 0.513 120.132 119.600 0.032 0.000 2.700 377 M HA 0.145 4.626 4.480 0.002 0.000 0.249 377 M C 1.468 177.868 176.300 0.168 0.000 1.082 377 M CA 0.697 56.031 55.300 0.057 0.000 1.077 377 M CB -0.622 31.999 32.600 0.034 0.000 1.477 377 M HN 0.371 nan 8.290 nan 0.000 0.529 378 I N -0.523 120.124 120.570 0.129 0.000 2.916 378 I HA -0.194 3.977 4.170 0.002 0.000 0.267 378 I C 1.747 177.969 176.117 0.176 0.000 1.263 378 I CA 1.021 62.400 61.300 0.131 0.000 1.471 378 I CB -0.094 37.953 38.000 0.077 0.000 1.089 378 I HN 0.256 nan 8.210 nan 0.000 0.468 379 T N -1.164 113.521 114.554 0.218 0.000 3.074 379 T HA 0.205 4.556 4.350 0.002 0.000 0.258 379 T C 0.231 175.106 174.700 0.292 0.000 0.891 379 T CA -0.092 62.139 62.100 0.218 0.000 0.867 379 T CB 0.603 69.539 68.868 0.113 0.000 1.261 379 T HN 0.044 nan 8.240 nan 0.000 0.537 380 K N 1.378 121.879 120.400 0.168 0.000 2.395 380 K HA 0.462 4.783 4.320 0.002 0.000 0.247 380 K C -2.468 173.772 176.600 -0.599 0.000 0.973 380 K CA -2.118 54.127 56.287 -0.070 0.000 0.828 380 K CB 2.070 34.535 32.500 -0.057 0.000 1.272 380 K HN -0.264 nan 8.250 nan 0.000 0.439 381 P HA 0.076 nan 4.420 nan 0.000 0.255 381 P C -0.646 176.368 177.300 -0.477 0.000 1.248 381 P CA 0.263 62.672 63.100 -1.151 0.000 0.807 381 P CB 0.534 31.701 31.700 -0.888 0.000 1.150 382 R N 0.549 120.872 120.500 -0.295 0.000 2.621 382 R HA 0.461 4.802 4.340 0.002 0.000 0.284 382 R C -2.838 173.398 176.300 -0.107 0.000 0.998 382 R CA -2.351 53.653 56.100 -0.159 0.000 0.895 382 R CB 0.965 31.196 30.300 -0.115 0.000 1.195 382 R HN -0.029 nan 8.270 nan 0.000 0.450 383 P HA 0.255 nan 4.420 nan 0.000 0.274 383 P C -0.079 177.201 177.300 -0.033 0.000 1.237 383 P CA -0.407 62.668 63.100 -0.042 0.000 0.793 383 P CB 0.739 32.423 31.700 -0.026 0.000 0.977 384 M N 1.574 121.160 119.600 -0.023 0.000 2.227 384 M HA 0.191 4.672 4.480 0.002 0.000 0.316 384 M C 1.788 178.078 176.300 -0.017 0.000 1.144 384 M CA -0.513 54.776 55.300 -0.019 0.000 1.121 384 M CB 0.369 32.962 32.600 -0.013 0.000 1.440 384 M HN 0.258 nan 8.290 nan 0.000 0.473 385 R N 0.844 121.334 120.500 -0.017 0.000 2.127 385 R HA -0.088 4.254 4.340 0.002 0.000 0.238 385 R C 1.929 178.219 176.300 -0.016 0.000 1.134 385 R CA 1.693 57.783 56.100 -0.017 0.000 0.975 385 R CB -1.379 28.910 30.300 -0.017 0.000 0.865 385 R HN 0.845 nan 8.270 nan 0.000 0.447 386 A N 1.049 123.860 122.820 -0.015 0.000 1.897 386 A HA -0.121 4.200 4.320 0.002 0.000 0.215 386 A C 2.049 179.626 177.584 -0.011 0.000 1.181 386 A CA 1.122 53.150 52.037 -0.015 0.000 0.620 386 A CB -0.265 18.726 19.000 -0.015 0.000 0.821 386 A HN 0.323 nan 8.150 nan 0.000 0.443 387 E N -0.893 119.302 120.200 -0.008 0.000 2.085 387 E HA -0.141 4.210 4.350 0.002 0.000 0.194 387 E C 2.056 178.654 176.600 -0.004 0.000 0.994 387 E CA 1.614 58.012 56.400 -0.004 0.000 0.801 387 E CB -0.312 29.386 29.700 -0.002 0.000 0.743 387 E HN 0.532 nan 8.360 nan 0.000 0.453 388 T N 0.191 114.741 114.554 -0.007 0.000 2.652 388 T HA -0.216 4.135 4.350 0.002 0.000 0.267 388 T C 2.136 176.833 174.700 -0.005 0.000 1.039 388 T CA 1.793 63.889 62.100 -0.006 0.000 1.153 388 T CB -0.335 68.527 68.868 -0.010 0.000 0.863 388 T HN 0.307 nan 8.240 nan 0.000 0.428 389 S N 0.885 116.580 115.700 -0.008 0.000 2.383 389 S HA -0.160 4.311 4.470 0.002 0.000 0.227 389 S C 1.808 176.406 174.600 -0.004 0.000 1.026 389 S CA 1.840 60.036 58.200 -0.007 0.000 0.981 389 S CB -0.650 62.542 63.200 -0.014 0.000 0.818 389 S HN 0.477 nan 8.310 nan 0.000 0.472 390 D N 1.312 121.709 120.400 -0.005 0.000 2.160 390 D HA -0.142 4.499 4.640 0.002 0.000 0.189 390 D C 1.869 178.171 176.300 0.004 0.000 1.003 390 D CA 1.928 55.928 54.000 -0.001 0.000 0.846 390 D CB -0.560 40.239 40.800 -0.001 0.000 0.949 390 D HN 0.309 nan 8.370 nan 0.000 0.446 391 V N 0.603 120.520 119.914 0.004 0.000 2.287 391 V HA -0.264 3.857 4.120 0.002 0.000 0.248 391 V C 2.527 178.627 176.094 0.010 0.000 1.053 391 V CA 2.069 64.374 62.300 0.008 0.000 1.027 391 V CB -1.049 30.779 31.823 0.009 0.000 0.646 391 V HN 0.364 nan 8.190 nan 0.000 0.447 392 A N 0.329 123.154 122.820 0.009 0.000 1.877 392 A HA -0.225 4.096 4.320 0.002 0.000 0.216 392 A C 2.095 179.693 177.584 0.023 0.000 1.186 392 A CA 1.971 54.017 52.037 0.015 0.000 0.620 392 A CB -0.713 18.295 19.000 0.013 0.000 0.822 392 A HN 0.616 nan 8.150 nan 0.000 0.443 393 N N 0.478 119.189 118.700 0.020 0.000 2.166 393 N HA -0.147 4.594 4.740 0.002 0.000 0.186 393 N C 1.950 177.474 175.510 0.023 0.000 1.019 393 N CA 1.407 54.473 53.050 0.026 0.000 0.856 393 N CB -0.470 38.029 38.487 0.019 0.000 0.993 393 N HN 0.487 nan 8.380 nan 0.000 0.426 394 A N 1.078 123.908 122.820 0.015 0.000 1.917 394 A HA -0.124 4.197 4.320 0.002 0.000 0.219 394 A C 2.570 180.161 177.584 0.012 0.000 1.182 394 A CA 1.491 53.535 52.037 0.010 0.000 0.633 394 A CB -0.794 18.208 19.000 0.004 0.000 0.819 394 A HN 0.124 nan 8.150 nan 0.000 0.448 395 V N -0.628 119.297 119.914 0.018 0.000 2.379 395 V HA -0.162 3.959 4.120 0.002 0.000 0.245 395 V C 2.413 178.523 176.094 0.027 0.000 1.044 395 V CA 1.595 63.908 62.300 0.022 0.000 1.036 395 V CB -0.605 31.232 31.823 0.025 0.000 0.664 395 V HN 0.469 nan 8.190 nan 0.000 0.453 396 L N -0.109 121.136 121.223 0.036 0.000 2.201 396 L HA -0.091 4.250 4.340 0.002 0.000 0.212 396 L C 2.094 178.984 176.870 0.034 0.000 1.105 396 L CA 1.629 56.499 54.840 0.050 0.000 0.775 396 L CB -1.144 40.963 42.059 0.079 0.000 0.913 396 L HN 0.344 nan 8.230 nan 0.000 0.440 397 D N -0.363 120.050 120.400 0.023 0.000 2.117 397 D HA -0.040 4.601 4.640 0.002 0.000 0.198 397 D C 1.637 177.935 176.300 -0.003 0.000 0.982 397 D CA 1.605 55.609 54.000 0.007 0.000 0.828 397 D CB 0.216 41.019 40.800 0.004 0.000 0.967 397 D HN 0.403 nan 8.370 nan 0.000 0.464 398 G N -0.629 108.173 108.800 0.003 0.000 2.456 398 G HA2 0.072 4.033 3.960 0.002 0.000 0.208 398 G HA3 0.072 4.033 3.960 0.002 0.000 0.208 398 G C 0.212 175.115 174.900 0.005 0.000 1.004 398 G CA 0.117 45.219 45.100 0.004 0.000 0.791 398 G HN 0.499 nan 8.290 nan 0.000 0.537 399 A N 0.073 122.895 122.820 0.003 0.000 2.445 399 A HA 0.563 4.884 4.320 0.002 0.000 0.242 399 A C 0.940 178.527 177.584 0.005 0.000 1.075 399 A CA 1.140 53.177 52.037 0.000 0.000 0.777 399 A CB 0.338 19.336 19.000 -0.003 0.000 1.013 399 A HN 0.227 nan 8.150 nan 0.000 0.493 400 D N -0.432 119.971 120.400 0.004 0.000 2.216 400 D HA 0.117 4.759 4.640 0.002 0.000 0.208 400 D C -0.083 176.222 176.300 0.008 0.000 0.960 400 D CA 1.179 55.182 54.000 0.006 0.000 0.861 400 D CB 0.187 40.993 40.800 0.010 0.000 0.985 400 D HN 0.551 nan 8.370 nan 0.000 0.493 401 C N 0.513 119.817 119.300 0.006 0.000 2.898 401 C HA 0.692 5.153 4.460 0.002 0.000 0.304 401 C C -0.518 174.469 174.990 -0.005 0.000 1.237 401 C CA -1.243 57.780 59.018 0.009 0.000 1.529 401 C CB 1.327 29.083 27.740 0.027 0.000 2.021 401 C HN 0.231 nan 8.230 nan 0.000 0.474 402 I N -0.083 120.488 120.570 0.002 0.000 2.934 402 I HA 0.841 5.012 4.170 0.002 0.000 0.306 402 I C -1.065 175.053 176.117 0.003 0.000 1.110 402 I CA -0.871 60.426 61.300 -0.004 0.000 1.019 402 I CB 1.982 39.986 38.000 0.006 0.000 1.227 402 I HN 0.778 nan 8.210 nan 0.000 0.434 403 M N 4.159 123.757 119.600 -0.004 0.000 2.575 403 M HA 0.665 5.147 4.480 0.002 0.000 0.284 403 M C -2.265 174.044 176.300 0.016 0.000 1.253 403 M CA -0.689 54.614 55.300 0.005 0.000 0.861 403 M CB 3.037 35.619 32.600 -0.030 0.000 1.733 403 M HN 0.680 nan 8.290 nan 0.000 0.462 404 L N 1.043 122.286 121.223 0.033 0.000 2.431 404 L HA 0.567 4.908 4.340 0.002 0.000 0.266 404 L C -0.423 176.478 176.870 0.052 0.000 0.978 404 L CA -0.317 54.548 54.840 0.041 0.000 0.822 404 L CB 2.427 44.515 42.059 0.048 0.000 1.310 404 L HN 0.803 nan 8.230 nan 0.000 0.409 405 S N 0.620 116.350 115.700 0.050 0.000 3.152 405 S HA 0.186 4.657 4.470 0.002 0.000 0.173 405 S C 1.566 176.202 174.600 0.059 0.000 0.751 405 S CA 0.395 58.632 58.200 0.061 0.000 0.933 405 S CB -0.332 62.901 63.200 0.054 0.000 0.877 405 S HN 0.862 nan 8.310 nan 0.000 0.766 406 G N 1.632 110.462 108.800 0.051 0.000 2.476 406 G HA2 -0.263 3.699 3.960 0.002 0.000 0.218 406 G HA3 -0.263 3.699 3.960 0.002 0.000 0.218 406 G C 1.044 175.975 174.900 0.051 0.000 1.164 406 G CA 1.553 46.679 45.100 0.044 0.000 0.768 406 G HN 0.550 nan 8.290 nan 0.000 0.560 407 E N -0.036 120.198 120.200 0.057 0.000 2.208 407 E HA -0.153 4.199 4.350 0.002 0.000 0.202 407 E C 2.680 179.323 176.600 0.071 0.000 1.014 407 E CA 2.030 58.472 56.400 0.069 0.000 0.819 407 E CB -0.313 29.425 29.700 0.064 0.000 0.735 407 E HN 0.671 nan 8.360 nan 0.000 0.469 408 T N -3.558 111.034 114.554 0.062 0.000 2.999 408 T HA 0.409 4.761 4.350 0.002 0.000 0.247 408 T C 1.968 176.700 174.700 0.053 0.000 1.012 408 T CA 0.190 62.325 62.100 0.059 0.000 1.048 408 T CB -0.017 68.887 68.868 0.060 0.000 1.020 408 T HN 0.147 nan 8.240 nan 0.000 0.478 409 A N 2.746 125.600 122.820 0.057 0.000 1.898 409 A HA 0.079 4.400 4.320 0.002 0.000 0.216 409 A C 2.103 179.708 177.584 0.036 0.000 1.181 409 A CA 1.472 53.544 52.037 0.058 0.000 0.620 409 A CB -0.264 18.778 19.000 0.070 0.000 0.819 409 A HN 0.628 nan 8.150 nan 0.000 0.442 410 K N -1.574 118.841 120.400 0.024 0.000 2.511 410 K HA 0.277 4.598 4.320 0.002 0.000 0.206 410 K C 1.129 177.729 176.600 0.000 0.000 1.333 410 K CA 0.342 56.632 56.287 0.006 0.000 0.957 410 K CB 0.054 32.550 32.500 -0.007 0.000 1.172 410 K HN 0.293 nan 8.250 nan 0.000 0.547 411 G N 1.259 110.069 108.800 0.017 0.000 2.684 411 G HA2 -0.041 3.920 3.960 0.002 0.000 0.255 411 G HA3 -0.041 3.920 3.960 0.002 0.000 0.255 411 G C 0.124 175.002 174.900 -0.037 0.000 1.219 411 G CA -0.408 44.704 45.100 0.020 0.000 0.901 411 G HN 0.091 nan 8.290 nan 0.000 0.548 412 N N -0.887 117.757 118.700 -0.093 0.000 2.461 412 N HA 0.049 4.791 4.740 0.002 0.000 0.188 412 N C -0.299 174.779 175.510 -0.720 0.000 1.134 412 N CA 0.442 53.267 53.050 -0.374 0.000 0.878 412 N CB 0.189 38.397 38.487 -0.465 0.000 0.972 412 N HN 0.383 nan 8.380 nan 0.000 0.456 413 F N 0.203 120.162 119.950 0.015 0.000 2.577 413 F HA 0.314 4.843 4.527 0.002 0.000 0.342 413 F C -1.596 174.215 175.800 0.018 0.000 1.479 413 F CA -1.566 56.444 58.000 0.016 0.000 1.110 413 F CB 1.650 40.660 39.000 0.015 0.000 1.306 413 F HN -0.124 nan 8.300 nan 0.000 0.554 414 P HA -0.136 nan 4.420 nan 0.000 0.214 414 P C 1.697 179.053 177.300 0.093 0.000 1.162 414 P CA 1.383 64.534 63.100 0.086 0.000 0.879 414 P CB 0.398 32.124 31.700 0.044 0.000 0.786 415 V N 0.526 120.494 119.914 0.089 0.000 2.358 415 V HA -0.194 3.928 4.120 0.002 0.000 0.246 415 V C 2.542 178.691 176.094 0.091 0.000 1.047 415 V CA 2.029 64.374 62.300 0.075 0.000 1.035 415 V CB -1.657 30.204 31.823 0.063 0.000 0.658 415 V HN 0.035 nan 8.190 nan 0.000 0.452 416 E N 1.065 121.350 120.200 0.141 0.000 2.097 416 E HA -0.200 4.151 4.350 0.002 0.000 0.196 416 E C 2.268 178.918 176.600 0.084 0.000 1.000 416 E CA 1.637 58.109 56.400 0.119 0.000 0.804 416 E CB -0.684 29.107 29.700 0.151 0.000 0.740 416 E HN 0.591 nan 8.360 nan 0.000 0.454 417 A N 0.427 123.310 122.820 0.105 0.000 1.877 417 A HA -0.182 4.139 4.320 0.002 0.000 0.216 417 A C 2.511 180.134 177.584 0.066 0.000 1.186 417 A CA 1.584 53.668 52.037 0.078 0.000 0.620 417 A CB -0.843 18.212 19.000 0.091 0.000 0.822 417 A HN 0.159 nan 8.150 nan 0.000 0.443 418 V N 0.087 120.040 119.914 0.065 0.000 2.295 418 V HA -0.300 3.821 4.120 0.002 0.000 0.246 418 V C 2.489 178.625 176.094 0.072 0.000 1.049 418 V CA 2.442 64.776 62.300 0.057 0.000 1.024 418 V CB -0.702 31.143 31.823 0.037 0.000 0.648 418 V HN 0.559 nan 8.190 nan 0.000 0.447 419 K N -0.831 119.607 120.400 0.063 0.000 2.044 419 K HA -0.294 4.027 4.320 0.002 0.000 0.210 419 K C 2.162 178.832 176.600 0.117 0.000 1.049 419 K CA 2.297 58.632 56.287 0.079 0.000 0.927 419 K CB -0.317 32.216 32.500 0.056 0.000 0.713 419 K HN 0.337 nan 8.250 nan 0.000 0.443 420 M N 1.330 120.976 119.600 0.077 0.000 2.117 420 M HA -0.208 4.274 4.480 0.002 0.000 0.262 420 M C 1.972 178.312 176.300 0.066 0.000 1.065 420 M CA 1.668 57.004 55.300 0.059 0.000 1.114 420 M CB -0.018 32.600 32.600 0.029 0.000 1.361 420 M HN 0.085 nan 8.290 nan 0.000 0.408 421 Q N -1.332 118.512 119.800 0.073 0.000 2.061 421 Q HA -0.278 4.064 4.340 0.002 0.000 0.204 421 Q C 2.112 178.164 176.000 0.086 0.000 0.984 421 Q CA 2.125 57.967 55.803 0.065 0.000 0.846 421 Q CB -0.550 28.224 28.738 0.060 0.000 0.902 421 Q HN 0.723 nan 8.270 nan 0.000 0.421 422 H N 0.412 119.497 119.070 0.026 0.000 2.265 422 H HA -0.170 4.388 4.556 0.002 0.000 0.295 422 H C 1.858 177.208 175.328 0.036 0.000 1.084 422 H CA 2.309 58.377 56.048 0.034 0.000 1.261 422 H CB -0.281 29.501 29.762 0.033 0.000 1.360 422 H HN 0.262 nan 8.280 nan 0.000 0.487 423 A N 0.653 123.479 122.820 0.010 0.000 1.908 423 A HA -0.133 4.188 4.320 0.002 0.000 0.218 423 A C 2.652 180.197 177.584 -0.065 0.000 1.181 423 A CA 1.877 53.885 52.037 -0.048 0.000 0.627 423 A CB -0.850 18.177 19.000 0.046 0.000 0.818 423 A HN 0.567 nan 8.150 nan 0.000 0.445 424 I N -0.535 120.019 120.570 -0.027 0.000 2.353 424 I HA -0.207 3.964 4.170 0.002 0.000 0.248 424 I C 2.915 179.014 176.117 -0.029 0.000 1.119 424 I CA 0.938 62.226 61.300 -0.020 0.000 1.417 424 I CB -0.431 37.568 38.000 -0.002 0.000 1.078 424 I HN 0.350 nan 8.210 nan 0.000 0.421 425 A N 1.023 123.819 122.820 -0.041 0.000 1.898 425 A HA -0.154 4.167 4.320 0.002 0.000 0.216 425 A C 2.419 179.979 177.584 -0.040 0.000 1.181 425 A CA 1.106 53.127 52.037 -0.027 0.000 0.620 425 A CB -0.495 18.498 19.000 -0.011 0.000 0.819 425 A HN 0.260 nan 8.150 nan 0.000 0.442 426 R N -0.307 120.126 120.500 -0.111 0.000 2.117 426 R HA -0.146 4.195 4.340 0.002 0.000 0.243 426 R C 1.889 178.173 176.300 -0.026 0.000 1.143 426 R CA 1.519 57.566 56.100 -0.087 0.000 0.968 426 R CB -0.337 29.866 30.300 -0.163 0.000 0.863 426 R HN 0.561 nan 8.270 nan 0.000 0.444 427 E N 0.188 120.372 120.200 -0.026 0.000 2.072 427 E HA -0.076 4.275 4.350 0.002 0.000 0.190 427 E C 1.925 178.537 176.600 0.020 0.000 0.982 427 E CA 1.120 57.518 56.400 -0.003 0.000 0.803 427 E CB -0.118 29.577 29.700 -0.009 0.000 0.755 427 E HN 0.301 nan 8.360 nan 0.000 0.453 428 A N 1.144 123.976 122.820 0.020 0.000 1.968 428 A HA -0.141 4.180 4.320 0.002 0.000 0.217 428 A C 2.011 179.631 177.584 0.059 0.000 1.169 428 A CA 1.144 53.204 52.037 0.039 0.000 0.638 428 A CB -0.322 18.697 19.000 0.031 0.000 0.812 428 A HN 0.148 nan 8.150 nan 0.000 0.446 429 E N -0.142 120.092 120.200 0.058 0.000 2.077 429 E HA -0.120 4.231 4.350 0.002 0.000 0.193 429 E C 2.150 178.837 176.600 0.145 0.000 0.989 429 E CA 1.143 57.599 56.400 0.093 0.000 0.800 429 E CB -0.229 29.524 29.700 0.088 0.000 0.746 429 E HN 0.615 nan 8.360 nan 0.000 0.452 430 A N 0.639 123.533 122.820 0.122 0.000 2.066 430 A HA 0.071 4.392 4.320 0.002 0.000 0.218 430 A C 2.175 179.859 177.584 0.166 0.000 1.157 430 A CA 1.162 53.291 52.037 0.153 0.000 0.670 430 A CB -0.224 18.833 19.000 0.095 0.000 0.804 430 A HN 0.271 nan 8.150 nan 0.000 0.453 431 A N -0.514 122.383 122.820 0.128 0.000 2.167 431 A HA 0.327 4.648 4.320 0.002 0.000 0.214 431 A C 0.876 178.610 177.584 0.250 0.000 1.151 431 A CA 0.207 52.338 52.037 0.157 0.000 0.735 431 A CB -0.475 18.582 19.000 0.095 0.000 0.802 431 A HN 0.229 nan 8.150 nan 0.000 0.467 432 V N 1.181 121.166 119.914 0.119 0.000 2.458 432 V HA -0.108 4.013 4.120 0.002 0.000 0.287 432 V C 0.667 176.726 176.094 -0.059 0.000 1.009 432 V CA -0.016 62.261 62.300 -0.037 0.000 1.091 432 V CB -0.547 31.097 31.823 -0.299 0.000 0.960 432 V HN 0.506 nan 8.190 nan 0.000 0.476 433 Y N 6.890 127.054 120.300 -0.227 0.000 3.084 433 Y HA -0.046 4.505 4.550 0.002 0.000 0.352 433 Y C 1.879 177.692 175.900 -0.144 0.000 1.065 433 Y CA -0.184 57.718 58.100 -0.330 0.000 2.060 433 Y CB -1.232 36.939 38.460 -0.481 0.000 2.230 433 Y HN 0.728 nan 8.280 nan 0.000 0.401 434 H N 0.741 119.882 119.070 0.118 0.000 2.407 434 H HA -0.318 4.239 4.556 0.001 0.000 0.293 434 H C 2.353 177.567 175.328 -0.191 0.000 1.122 434 H CA 1.976 58.042 56.048 0.030 0.000 1.232 434 H CB 0.054 29.912 29.762 0.160 0.000 1.361 434 H HN 0.515 nan 8.280 nan 0.000 0.498 435 R N 1.091 121.447 120.500 -0.240 0.000 2.094 435 R HA -0.194 4.147 4.340 0.002 0.000 0.239 435 R C 2.449 178.447 176.300 -0.503 0.000 1.137 435 R CA 2.075 57.932 56.100 -0.406 0.000 0.943 435 R CB -0.217 29.845 30.300 -0.397 0.000 0.850 435 R HN 0.392 nan 8.270 nan 0.000 0.433 436 Q N 0.055 119.331 119.800 -0.874 0.000 2.079 436 Q HA -0.162 4.179 4.340 0.002 0.000 0.200 436 Q C 2.225 178.080 176.000 -0.242 0.000 0.974 436 Q CA 1.520 57.026 55.803 -0.496 0.000 0.840 436 Q CB -0.074 28.415 28.738 -0.414 0.000 0.898 436 Q HN 0.380 nan 8.270 nan 0.000 0.430 437 L N 0.055 121.173 121.223 -0.176 0.000 2.027 437 L HA -0.117 4.224 4.340 0.002 0.000 0.206 437 L C 2.022 178.929 176.870 0.060 0.000 1.074 437 L CA 1.713 56.529 54.840 -0.040 0.000 0.745 437 L CB -0.794 41.260 42.059 -0.008 0.000 0.898 437 L HN 0.319 nan 8.230 nan 0.000 0.433 438 F N 0.617 120.520 119.950 -0.078 0.000 2.186 438 F HA -0.110 4.417 4.527 0.000 0.000 0.299 438 F C 2.317 178.080 175.800 -0.061 0.000 1.090 438 F CA 1.716 59.697 58.000 -0.031 0.000 1.307 438 F CB -0.423 38.479 39.000 -0.163 0.000 1.019 438 F HN 0.250 nan 8.300 nan 0.000 0.489 439 E N 0.117 120.155 120.200 -0.270 0.000 2.058 439 E HA -0.248 4.103 4.350 0.002 0.000 0.194 439 E C 2.165 178.616 176.600 -0.249 0.000 0.997 439 E CA 1.808 58.007 56.400 -0.335 0.000 0.801 439 E CB -0.218 29.345 29.700 -0.229 0.000 0.746 439 E HN 0.576 nan 8.360 nan 0.000 0.450 440 E N 0.436 120.544 120.200 -0.152 0.000 2.047 440 E HA -0.172 4.180 4.350 0.002 0.000 0.191 440 E C 2.339 178.900 176.600 -0.064 0.000 0.987 440 E CA 0.719 57.060 56.400 -0.099 0.000 0.799 440 E CB -0.094 29.558 29.700 -0.080 0.000 0.752 440 E HN 0.215 nan 8.360 nan 0.000 0.449 441 L N 0.703 121.915 121.223 -0.019 0.000 1.990 441 L HA -0.249 4.093 4.340 0.002 0.000 0.213 441 L C 2.662 179.571 176.870 0.065 0.000 1.072 441 L CA 1.438 56.315 54.840 0.061 0.000 0.755 441 L CB -0.597 41.575 42.059 0.188 0.000 0.889 441 L HN 0.078 nan 8.230 nan 0.000 0.432 442 R N -0.199 120.243 120.500 -0.098 0.000 2.096 442 R HA -0.207 4.134 4.340 0.002 0.000 0.240 442 R C 2.440 178.689 176.300 -0.085 0.000 1.139 442 R CA 1.622 57.627 56.100 -0.158 0.000 0.952 442 R CB -0.419 29.610 30.300 -0.450 0.000 0.854 442 R HN 0.311 nan 8.270 nan 0.000 0.436 443 R N -0.229 120.205 120.500 -0.110 0.000 2.235 443 R HA -0.029 4.313 4.340 0.002 0.000 0.213 443 R C 1.641 177.916 176.300 -0.041 0.000 1.059 443 R CA 1.105 57.156 56.100 -0.081 0.000 0.997 443 R CB 0.169 30.414 30.300 -0.093 0.000 0.884 443 R HN 0.224 nan 8.270 nan 0.000 0.462 444 A N -0.232 122.576 122.820 -0.020 0.000 2.127 444 A HA 0.410 4.731 4.320 0.002 0.000 0.204 444 A C 0.684 178.276 177.584 0.014 0.000 1.243 444 A CA 0.191 52.224 52.037 -0.007 0.000 0.887 444 A CB 0.285 19.278 19.000 -0.012 0.000 0.933 444 A HN 0.271 nan 8.150 nan 0.000 0.479 445 A N 2.242 125.088 122.820 0.044 0.000 2.520 445 A HA 0.505 4.827 4.320 0.002 0.000 0.245 445 A C -2.024 175.594 177.584 0.057 0.000 1.072 445 A CA -0.772 51.306 52.037 0.069 0.000 0.761 445 A CB -0.453 18.643 19.000 0.162 0.000 1.004 445 A HN 0.350 nan 8.150 nan 0.000 0.499 446 P HA 0.305 nan 4.420 nan 0.000 0.276 446 P C 0.088 177.413 177.300 0.041 0.000 1.244 446 P CA -0.428 62.691 63.100 0.031 0.000 0.801 446 P CB 0.516 32.230 31.700 0.023 0.000 1.006 447 L N 0.435 121.675 121.223 0.027 0.000 2.453 447 L HA 0.122 4.464 4.340 0.002 0.000 0.283 447 L C 1.170 178.063 176.870 0.038 0.000 1.284 447 L CA 0.963 55.819 54.840 0.028 0.000 0.822 447 L CB -0.532 41.536 42.059 0.016 0.000 1.081 447 L HN 0.587 nan 8.230 nan 0.000 0.562 448 S N -1.117 114.606 115.700 0.038 0.000 2.578 448 S HA 0.409 4.881 4.470 0.002 0.000 0.272 448 S C -0.358 174.265 174.600 0.039 0.000 1.145 448 S CA -0.787 57.439 58.200 0.043 0.000 0.835 448 S CB 1.629 64.867 63.200 0.064 0.000 1.104 448 S HN 0.654 nan 8.310 nan 0.000 0.458 449 R N 0.422 120.944 120.500 0.037 0.000 2.541 449 R HA 0.214 4.555 4.340 0.002 0.000 0.332 449 R C -0.907 175.417 176.300 0.041 0.000 0.951 449 R CA -0.176 55.945 56.100 0.034 0.000 1.136 449 R CB 0.317 30.632 30.300 0.026 0.000 1.449 449 R HN 0.656 nan 8.270 nan 0.000 0.531 450 D N 1.242 121.669 120.400 0.046 0.000 2.346 450 D HA 0.059 4.700 4.640 0.002 0.000 0.260 450 D C -1.706 174.633 176.300 0.066 0.000 1.252 450 D CA -2.122 51.908 54.000 0.050 0.000 0.895 450 D CB 1.645 42.471 40.800 0.043 0.000 1.097 450 D HN -0.072 nan 8.370 nan 0.000 0.489 451 P HA -0.147 nan 4.420 nan 0.000 0.217 451 P C 1.189 178.551 177.300 0.103 0.000 1.148 451 P CA 1.236 64.395 63.100 0.098 0.000 0.828 451 P CB 0.241 32.026 31.700 0.140 0.000 0.783 452 T N -0.827 113.784 114.554 0.094 0.000 2.708 452 T HA -0.151 4.200 4.350 0.002 0.000 0.266 452 T C 1.670 176.429 174.700 0.098 0.000 1.037 452 T CA 1.175 63.329 62.100 0.091 0.000 1.146 452 T CB -0.597 68.310 68.868 0.065 0.000 0.865 452 T HN 0.273 nan 8.240 nan 0.000 0.435 453 E N 0.385 120.645 120.200 0.099 0.000 2.077 453 E HA -0.103 4.249 4.350 0.002 0.000 0.193 453 E C 2.418 179.099 176.600 0.135 0.000 0.989 453 E CA 0.946 57.429 56.400 0.139 0.000 0.800 453 E CB -0.208 29.574 29.700 0.136 0.000 0.746 453 E HN 0.262 nan 8.360 nan 0.000 0.452 454 V N 1.248 121.218 119.914 0.094 0.000 2.252 454 V HA -0.302 3.819 4.120 0.002 0.000 0.249 454 V C 2.409 178.540 176.094 0.062 0.000 1.056 454 V CA 2.333 64.673 62.300 0.067 0.000 1.022 454 V CB -0.996 30.860 31.823 0.056 0.000 0.641 454 V HN 0.337 nan 8.190 nan 0.000 0.445 455 T N 0.453 115.052 114.554 0.076 0.000 2.684 455 T HA -0.202 4.149 4.350 0.002 0.000 0.267 455 T C 2.093 176.835 174.700 0.069 0.000 1.036 455 T CA 1.697 63.839 62.100 0.071 0.000 1.148 455 T CB -0.622 68.296 68.868 0.085 0.000 0.863 455 T HN 0.585 nan 8.240 nan 0.000 0.436 456 A N 1.554 124.433 122.820 0.098 0.000 1.869 456 A HA -0.143 4.178 4.320 0.002 0.000 0.218 456 A C 2.339 179.977 177.584 0.089 0.000 1.203 456 A CA 1.822 53.935 52.037 0.126 0.000 0.638 456 A CB -1.086 18.039 19.000 0.209 0.000 0.831 456 A HN 0.526 nan 8.150 nan 0.000 0.450 457 I N -0.714 119.869 120.570 0.023 0.000 2.286 457 I HA -0.194 3.977 4.170 0.002 0.000 0.248 457 I C 2.384 178.475 176.117 -0.043 0.000 1.115 457 I CA 1.529 62.721 61.300 -0.181 0.000 1.392 457 I CB -0.584 37.163 38.000 -0.423 0.000 1.065 457 I HN 0.392 nan 8.210 nan 0.000 0.418 458 G N 0.242 109.040 108.800 -0.003 0.000 2.421 458 G HA2 -0.296 3.665 3.960 0.002 0.000 0.216 458 G HA3 -0.296 3.665 3.960 0.002 0.000 0.216 458 G C 1.766 176.675 174.900 0.015 0.000 1.171 458 G CA 0.777 45.887 45.100 0.017 0.000 0.775 458 G HN 0.552 nan 8.290 nan 0.000 0.543 459 A N -0.061 122.766 122.820 0.012 0.000 1.940 459 A HA 0.063 4.384 4.320 0.002 0.000 0.219 459 A C 2.585 180.143 177.584 -0.044 0.000 1.176 459 A CA 1.889 53.922 52.037 -0.006 0.000 0.631 459 A CB -0.544 18.460 19.000 0.006 0.000 0.814 459 A HN 0.280 nan 8.150 nan 0.000 0.446 460 V N -0.300 119.589 119.914 -0.042 0.000 2.453 460 V HA -0.186 3.936 4.120 0.002 0.000 0.247 460 V C 2.532 178.558 176.094 -0.113 0.000 1.048 460 V CA 2.242 64.465 62.300 -0.128 0.000 1.049 460 V CB -0.507 31.267 31.823 -0.081 0.000 0.672 460 V HN 0.738 nan 8.190 nan 0.000 0.457 461 E N 1.103 121.318 120.200 0.024 0.000 2.031 461 E HA -0.203 4.148 4.350 0.002 0.000 0.193 461 E C 2.171 178.824 176.600 0.089 0.000 0.994 461 E CA 1.835 58.318 56.400 0.138 0.000 0.800 461 E CB -0.551 29.251 29.700 0.170 0.000 0.752 461 E HN 0.469 nan 8.360 nan 0.000 0.447 462 A N 0.997 123.834 122.820 0.029 0.000 1.892 462 A HA -0.199 4.122 4.320 0.002 0.000 0.218 462 A C 2.501 180.070 177.584 -0.026 0.000 1.188 462 A CA 2.687 54.729 52.037 0.008 0.000 0.631 462 A CB -1.329 17.668 19.000 -0.005 0.000 0.822 462 A HN 0.442 nan 8.150 nan 0.000 0.447 463 A N -1.364 121.396 122.820 -0.100 0.000 1.908 463 A HA -0.069 4.253 4.320 0.002 0.000 0.218 463 A C 2.031 179.488 177.584 -0.212 0.000 1.181 463 A CA 1.573 53.493 52.037 -0.194 0.000 0.627 463 A CB -0.816 17.994 19.000 -0.317 0.000 0.818 463 A HN 0.518 nan 8.150 nan 0.000 0.445 464 F N -0.187 119.678 119.950 -0.142 0.000 2.171 464 F HA -0.168 4.361 4.527 0.003 0.000 0.300 464 F C 2.330 178.092 175.800 -0.064 0.000 1.090 464 F CA 1.783 59.707 58.000 -0.127 0.000 1.293 464 F CB -0.042 38.863 39.000 -0.159 0.000 1.013 464 F HN 0.155 nan 8.300 nan 0.000 0.486 465 K N 0.540 121.024 120.400 0.139 0.000 2.147 465 K HA -0.166 4.156 4.320 0.002 0.000 0.205 465 K C 1.519 178.148 176.600 0.048 0.000 1.049 465 K CA 1.626 57.965 56.287 0.087 0.000 0.936 465 K CB -0.354 32.185 32.500 0.065 0.000 0.722 465 K HN 0.437 nan 8.250 nan 0.000 0.446 466 C N -2.083 117.228 119.300 0.018 0.000 2.881 466 C HA 0.449 4.910 4.460 0.002 0.000 0.290 466 C C 0.502 175.483 174.990 -0.015 0.000 1.362 466 C CA -1.017 58.001 59.018 0.001 0.000 1.757 466 C CB -1.884 25.850 27.740 -0.009 0.000 2.265 466 C HN 0.442 nan 8.230 nan 0.000 0.600 467 C N 2.201 121.491 119.300 -0.017 0.000 3.989 467 C HA -0.014 4.447 4.460 0.002 0.000 0.297 467 C C 1.504 176.449 174.990 -0.074 0.000 1.435 467 C CA 0.528 59.520 59.018 -0.042 0.000 2.040 467 C CB -3.262 24.471 27.740 -0.012 0.000 1.308 467 C HN 1.131 nan 8.230 nan 0.000 0.704 468 A N 0.137 122.897 122.820 -0.101 0.000 2.561 468 A HA 0.428 4.749 4.320 0.002 0.000 0.234 468 A C 1.378 178.895 177.584 -0.112 0.000 1.055 468 A CA 0.934 52.912 52.037 -0.099 0.000 0.756 468 A CB 0.266 19.197 19.000 -0.115 0.000 0.986 468 A HN 1.758 nan 8.150 nan 0.000 0.505 469 A N 1.896 124.668 122.820 -0.081 0.000 1.929 469 A HA 0.462 4.784 4.320 0.002 0.000 0.216 469 A C 1.198 178.719 177.584 -0.106 0.000 1.176 469 A CA 1.785 53.776 52.037 -0.077 0.000 0.628 469 A CB -0.323 18.654 19.000 -0.039 0.000 0.816 469 A HN 2.370 nan 8.150 nan 0.000 0.444 470 A N -1.324 121.438 122.820 -0.096 0.000 2.594 470 A HA 0.644 4.965 4.320 0.002 0.000 0.295 470 A C -1.131 176.403 177.584 -0.083 0.000 1.071 470 A CA -0.552 51.424 52.037 -0.101 0.000 0.685 470 A CB 0.633 19.586 19.000 -0.078 0.000 1.285 470 A HN 0.220 nan 8.150 nan 0.000 0.405 471 I N 1.660 122.184 120.570 -0.078 0.000 2.321 471 I HA 0.388 4.559 4.170 0.002 0.000 0.291 471 I C -0.658 175.447 176.117 -0.019 0.000 0.998 471 I CA -0.187 61.083 61.300 -0.050 0.000 1.227 471 I CB 1.347 39.315 38.000 -0.054 0.000 1.368 471 I HN 0.459 nan 8.210 nan 0.000 0.466 472 I N 7.235 127.800 120.570 -0.008 0.000 2.339 472 I HA 0.352 4.523 4.170 0.002 0.000 0.290 472 I C -0.568 175.556 176.117 0.012 0.000 0.994 472 I CA -0.675 60.632 61.300 0.010 0.000 1.191 472 I CB 1.415 39.418 38.000 0.007 0.000 1.343 472 I HN 0.245 nan 8.210 nan 0.000 0.458 473 V N 6.286 126.214 119.914 0.024 0.000 2.604 473 V HA 0.450 4.572 4.120 0.002 0.000 0.305 473 V C -0.367 175.741 176.094 0.024 0.000 1.043 473 V CA -0.939 61.375 62.300 0.024 0.000 0.888 473 V CB 1.761 33.602 31.823 0.030 0.000 0.995 473 V HN 0.337 nan 8.190 nan 0.000 0.429 474 L N 3.352 124.583 121.223 0.013 0.000 2.281 474 L HA 0.689 5.030 4.340 0.002 0.000 0.285 474 L C 0.416 177.304 176.870 0.031 0.000 1.074 474 L CA 0.840 55.685 54.840 0.008 0.000 0.817 474 L CB 1.256 43.302 42.059 -0.023 0.000 1.168 474 L HN 0.967 nan 8.230 nan 0.000 0.434 475 T N 0.827 115.402 114.554 0.034 0.000 2.912 475 T HA 0.419 4.770 4.350 0.002 0.000 0.299 475 T C 0.686 175.409 174.700 0.039 0.000 1.052 475 T CA -0.326 61.796 62.100 0.037 0.000 0.996 475 T CB 1.259 70.145 68.868 0.030 0.000 1.070 475 T HN 0.638 nan 8.240 nan 0.000 0.465 476 T N 1.871 116.447 114.554 0.037 0.000 3.040 476 T HA 0.104 4.455 4.350 0.002 0.000 0.252 476 T C 1.645 176.360 174.700 0.024 0.000 1.064 476 T CA 1.031 63.152 62.100 0.035 0.000 1.110 476 T CB 0.102 68.992 68.868 0.038 0.000 0.921 476 T HN 0.819 nan 8.240 nan 0.000 0.480 477 T N -2.220 112.343 114.554 0.015 0.000 3.087 477 T HA 0.501 4.852 4.350 0.002 0.000 0.283 477 T C 1.677 176.380 174.700 0.006 0.000 0.956 477 T CA 0.688 62.794 62.100 0.009 0.000 0.894 477 T CB 0.471 69.338 68.868 -0.000 0.000 1.160 477 T HN 0.394 nan 8.240 nan 0.000 0.532 478 G N 2.188 110.993 108.800 0.008 0.000 2.217 478 G HA2 -0.354 3.607 3.960 0.002 0.000 0.246 478 G HA3 -0.354 3.607 3.960 0.002 0.000 0.246 478 G C 0.957 175.858 174.900 0.003 0.000 0.990 478 G CA 0.578 45.680 45.100 0.003 0.000 0.627 478 G HN 0.633 nan 8.290 nan 0.000 0.522 479 R N 0.968 121.470 120.500 0.003 0.000 2.091 479 R HA -0.057 4.285 4.340 0.002 0.000 0.238 479 R C 2.698 179.006 176.300 0.013 0.000 1.136 479 R CA 2.373 58.474 56.100 0.002 0.000 0.959 479 R CB -0.416 29.881 30.300 -0.006 0.000 0.856 479 R HN 0.430 nan 8.270 nan 0.000 0.437 480 S N 0.311 116.024 115.700 0.021 0.000 2.370 480 S HA -0.161 4.310 4.470 0.002 0.000 0.226 480 S C 1.980 176.601 174.600 0.034 0.000 1.033 480 S CA 1.198 59.419 58.200 0.036 0.000 1.011 480 S CB -0.253 62.973 63.200 0.043 0.000 0.852 480 S HN 0.576 nan 8.310 nan 0.000 0.457 481 A N 1.313 124.146 122.820 0.022 0.000 1.902 481 A HA -0.207 4.114 4.320 0.002 0.000 0.217 481 A C 2.126 179.715 177.584 0.008 0.000 1.181 481 A CA 1.789 53.834 52.037 0.014 0.000 0.623 481 A CB -0.716 18.285 19.000 0.002 0.000 0.818 481 A HN 0.590 nan 8.150 nan 0.000 0.443 482 Q N -0.298 119.504 119.800 0.002 0.000 2.119 482 Q HA -0.103 4.238 4.340 0.002 0.000 0.201 482 Q C 1.927 177.923 176.000 -0.006 0.000 0.972 482 Q CA 1.383 57.181 55.803 -0.008 0.000 0.847 482 Q CB -0.251 28.481 28.738 -0.011 0.000 0.903 482 Q HN 0.677 nan 8.270 nan 0.000 0.433 483 L N 0.292 121.525 121.223 0.016 0.000 2.046 483 L HA -0.203 4.138 4.340 0.002 0.000 0.208 483 L C 2.480 179.404 176.870 0.089 0.000 1.077 483 L CA 0.848 55.709 54.840 0.036 0.000 0.747 483 L CB -0.557 41.548 42.059 0.077 0.000 0.896 483 L HN 0.316 nan 8.230 nan 0.000 0.432 484 L N -0.123 121.163 121.223 0.105 0.000 1.971 484 L HA -0.288 4.053 4.340 0.002 0.000 0.215 484 L C 2.963 179.894 176.870 0.103 0.000 1.072 484 L CA 1.953 56.871 54.840 0.130 0.000 0.758 484 L CB -0.787 41.313 42.059 0.068 0.000 0.889 484 L HN 0.387 nan 8.230 nan 0.000 0.433 485 S N -0.271 115.451 115.700 0.037 0.000 2.383 485 S HA -0.272 4.199 4.470 0.002 0.000 0.229 485 S C 2.177 176.780 174.600 0.004 0.000 1.030 485 S CA 1.123 59.334 58.200 0.018 0.000 1.002 485 S CB -0.460 62.732 63.200 -0.013 0.000 0.829 485 S HN 0.290 nan 8.310 nan 0.000 0.467 486 R N -0.171 120.287 120.500 -0.069 0.000 2.190 486 R HA -0.211 4.130 4.340 0.002 0.000 0.255 486 R C 1.635 177.794 176.300 -0.234 0.000 1.143 486 R CA 2.394 58.365 56.100 -0.216 0.000 0.965 486 R CB -0.657 29.388 30.300 -0.425 0.000 0.889 486 R HN 0.709 nan 8.270 nan 0.000 0.448 487 Y N -0.243 120.141 120.300 0.140 0.000 2.529 487 Y HA 0.125 4.677 4.550 0.004 0.000 0.290 487 Y C 0.411 176.451 175.900 0.234 0.000 1.177 487 Y CA -0.238 58.008 58.100 0.243 0.000 1.305 487 Y CB 0.412 39.069 38.460 0.330 0.000 1.047 487 Y HN -0.047 nan 8.280 nan 0.000 0.522 488 R N -1.335 119.304 120.500 0.231 0.000 3.201 488 R HA -0.131 4.210 4.340 0.002 0.000 0.254 488 R C -2.979 173.459 176.300 0.229 0.000 0.978 488 R CA -0.084 56.150 56.100 0.224 0.000 0.661 488 R CB -2.427 28.032 30.300 0.265 0.000 1.170 488 R HN 0.294 nan 8.270 nan 0.000 0.430 489 P HA 0.055 nan 4.420 nan 0.000 0.271 489 P C 0.858 178.004 177.300 -0.258 0.000 1.233 489 P CA -0.205 62.723 63.100 -0.286 0.000 0.789 489 P CB 0.522 32.058 31.700 -0.273 0.000 0.951 490 R N 1.351 121.490 120.500 -0.601 0.000 2.189 490 R HA 0.232 4.573 4.340 0.002 0.000 0.203 490 R C 0.537 176.664 176.300 -0.288 0.000 1.012 490 R CA 0.226 56.072 56.100 -0.424 0.000 1.015 490 R CB -0.210 29.719 30.300 -0.619 0.000 0.938 490 R HN 0.500 nan 8.270 nan 0.000 0.472 491 A N 1.346 123.948 122.820 -0.363 0.000 2.425 491 A HA 0.504 4.825 4.320 0.002 0.000 0.242 491 A C -0.010 177.478 177.584 -0.159 0.000 1.077 491 A CA 0.114 52.004 52.037 -0.246 0.000 0.781 491 A CB 0.315 19.153 19.000 -0.270 0.000 1.020 491 A HN 0.520 nan 8.150 nan 0.000 0.494 492 A N 1.060 123.790 122.820 -0.150 0.000 2.371 492 A HA 0.517 4.839 4.320 0.002 0.000 0.257 492 A C -0.087 177.484 177.584 -0.022 0.000 1.089 492 A CA -0.314 51.678 52.037 -0.075 0.000 0.794 492 A CB 0.208 18.958 19.000 -0.417 0.000 1.029 492 A HN 1.100 nan 8.150 nan 0.000 0.488 493 V N 4.048 124.022 119.914 0.101 0.000 2.320 493 V HA 0.189 4.311 4.120 0.002 0.000 0.265 493 V C -0.118 176.049 176.094 0.122 0.000 1.048 493 V CA 0.141 62.477 62.300 0.059 0.000 0.865 493 V CB 0.129 31.965 31.823 0.022 0.000 1.043 493 V HN 0.647 nan 8.190 nan 0.000 0.474 494 I N 4.718 125.336 120.570 0.080 0.000 2.291 494 I HA 0.473 4.644 4.170 0.002 0.000 0.292 494 I C 0.734 176.910 176.117 0.099 0.000 1.064 494 I CA 0.057 61.430 61.300 0.121 0.000 1.269 494 I CB 1.107 39.167 38.000 0.099 0.000 1.418 494 I HN 0.621 nan 8.210 nan 0.000 0.485 495 A N 7.179 130.064 122.820 0.108 0.000 2.252 495 A HA 0.627 4.949 4.320 0.002 0.000 0.309 495 A C -0.376 177.274 177.584 0.109 0.000 1.285 495 A CA -0.423 51.660 52.037 0.078 0.000 0.900 495 A CB 0.566 19.593 19.000 0.044 0.000 1.157 495 A HN 0.457 nan 8.150 nan 0.000 0.536 496 V N 2.757 122.732 119.914 0.101 0.000 2.370 496 V HA 0.681 4.802 4.120 0.002 0.000 0.279 496 V C 0.442 176.590 176.094 0.090 0.000 1.029 496 V CA -0.061 62.322 62.300 0.137 0.000 0.870 496 V CB 1.309 33.206 31.823 0.122 0.000 0.984 496 V HN 0.969 nan 8.190 nan 0.000 0.451 497 T N 4.204 118.830 114.554 0.120 0.000 2.894 497 T HA 0.391 4.742 4.350 0.002 0.000 0.309 497 T C 0.549 175.317 174.700 0.114 0.000 1.208 497 T CA -0.628 61.525 62.100 0.089 0.000 1.016 497 T CB 1.719 70.630 68.868 0.071 0.000 1.192 497 T HN 0.631 nan 8.240 nan 0.000 0.491 498 R N 1.237 121.794 120.500 0.095 0.000 2.310 498 R HA 0.152 4.494 4.340 0.002 0.000 0.202 498 R C 0.641 176.975 176.300 0.056 0.000 0.933 498 R CA 0.059 56.211 56.100 0.088 0.000 1.054 498 R CB 0.243 30.596 30.300 0.087 0.000 0.985 498 R HN 0.421 nan 8.270 nan 0.000 0.489 499 S N 0.590 116.324 115.700 0.056 0.000 2.642 499 S HA 0.288 4.759 4.470 0.002 0.000 0.309 499 S C 1.239 175.870 174.600 0.052 0.000 1.125 499 S CA -0.325 57.902 58.200 0.045 0.000 1.055 499 S CB 0.944 64.166 63.200 0.037 0.000 1.157 499 S HN 0.337 nan 8.310 nan 0.000 0.513 500 A N 4.247 127.099 122.820 0.053 0.000 1.909 500 A HA -0.287 4.034 4.320 0.002 0.000 0.221 500 A C 2.076 179.705 177.584 0.075 0.000 1.223 500 A CA 2.434 54.518 52.037 0.077 0.000 0.658 500 A CB -1.215 17.828 19.000 0.072 0.000 0.831 500 A HN 0.849 nan 8.150 nan 0.000 0.462 501 Q N -0.805 119.027 119.800 0.053 0.000 2.077 501 Q HA -0.136 4.205 4.340 0.002 0.000 0.206 501 Q C 2.157 178.177 176.000 0.034 0.000 0.989 501 Q CA 2.284 58.112 55.803 0.043 0.000 0.853 501 Q CB -0.443 28.313 28.738 0.030 0.000 0.907 501 Q HN 0.647 nan 8.270 nan 0.000 0.418 502 A N 0.591 123.429 122.820 0.030 0.000 1.883 502 A HA -0.144 4.177 4.320 0.002 0.000 0.217 502 A C 2.343 179.929 177.584 0.003 0.000 1.186 502 A CA 1.837 53.885 52.037 0.017 0.000 0.624 502 A CB -1.295 17.717 19.000 0.021 0.000 0.822 502 A HN 0.593 nan 8.150 nan 0.000 0.444 503 A N -0.352 122.481 122.820 0.023 0.000 1.978 503 A HA -0.205 4.116 4.320 0.002 0.000 0.220 503 A C 2.235 179.784 177.584 -0.057 0.000 1.170 503 A CA 1.665 53.703 52.037 0.002 0.000 0.636 503 A CB -0.465 18.585 19.000 0.083 0.000 0.810 503 A HN 0.580 nan 8.150 nan 0.000 0.448 504 R N -0.992 119.520 120.500 0.021 0.000 2.119 504 R HA -0.053 4.289 4.340 0.002 0.000 0.222 504 R C 2.186 178.514 176.300 0.048 0.000 1.088 504 R CA 1.368 57.509 56.100 0.067 0.000 0.984 504 R CB -0.174 30.184 30.300 0.097 0.000 0.884 504 R HN 0.684 nan 8.270 nan 0.000 0.447 505 Q N -0.128 119.677 119.800 0.007 0.000 2.354 505 Q HA 0.023 4.365 4.340 0.002 0.000 0.203 505 Q C 1.952 177.951 176.000 -0.003 0.000 0.933 505 Q CA 0.409 56.222 55.803 0.017 0.000 0.901 505 Q CB 0.393 29.138 28.738 0.011 0.000 1.007 505 Q HN 0.078 nan 8.270 nan 0.000 0.495 506 V N 1.132 121.004 119.914 -0.071 0.000 2.688 506 V HA -0.257 3.864 4.120 0.002 0.000 0.256 506 V C 1.809 177.832 176.094 -0.118 0.000 1.084 506 V CA 1.544 63.781 62.300 -0.106 0.000 1.103 506 V CB -0.630 31.111 31.823 -0.137 0.000 0.688 506 V HN 0.470 nan 8.190 nan 0.000 0.480 507 H N -1.033 118.023 119.070 -0.022 0.000 2.460 507 H HA -0.123 4.434 4.556 0.002 0.000 0.297 507 H C 2.047 177.358 175.328 -0.028 0.000 1.103 507 H CA 1.176 57.199 56.048 -0.042 0.000 1.292 507 H CB -0.097 29.657 29.762 -0.015 0.000 1.376 507 H HN 0.274 nan 8.280 nan 0.000 0.531 508 L N 0.104 121.392 121.223 0.109 0.000 2.353 508 L HA -0.088 4.253 4.340 0.002 0.000 0.220 508 L C 0.759 177.648 176.870 0.032 0.000 1.133 508 L CA 0.441 55.328 54.840 0.079 0.000 0.798 508 L CB -0.526 41.581 42.059 0.079 0.000 0.922 508 L HN 0.178 nan 8.230 nan 0.000 0.445 509 C N 0.488 119.787 119.300 -0.000 0.000 2.273 509 C HA 0.321 4.782 4.460 0.002 0.000 0.328 509 C C 1.176 176.130 174.990 -0.060 0.000 1.275 509 C CA -1.389 57.613 59.018 -0.027 0.000 1.704 509 C CB 0.275 27.992 27.740 -0.037 0.000 2.326 509 C HN 0.298 nan 8.230 nan 0.000 0.517 510 R N 2.171 122.646 120.500 -0.042 0.000 2.486 510 R HA 0.218 4.560 4.340 0.002 0.000 0.304 510 R C 1.280 177.519 176.300 -0.102 0.000 0.913 510 R CA 1.703 57.770 56.100 -0.055 0.000 1.124 510 R CB -0.170 30.125 30.300 -0.009 0.000 0.891 510 R HN 1.243 nan 8.270 nan 0.000 0.410 511 G N 2.680 111.356 108.800 -0.207 0.000 2.176 511 G HA2 -0.248 3.714 3.960 0.002 0.000 0.252 511 G HA3 -0.248 3.714 3.960 0.002 0.000 0.252 511 G C -0.264 174.399 174.900 -0.395 0.000 1.024 511 G CA 0.152 45.085 45.100 -0.278 0.000 0.755 511 G HN 0.507 nan 8.290 nan 0.000 0.507 512 V N 0.261 119.885 119.914 -0.484 0.000 2.398 512 V HA 0.710 4.831 4.120 0.002 0.000 0.286 512 V C -0.189 175.581 176.094 -0.539 0.000 1.026 512 V CA -0.648 61.449 62.300 -0.338 0.000 0.868 512 V CB 1.248 32.970 31.823 -0.168 0.000 0.982 512 V HN 0.231 nan 8.190 nan 0.000 0.443 513 F N 6.698 126.627 119.950 -0.036 0.000 2.382 513 F HA 0.524 5.052 4.527 0.001 0.000 0.361 513 F C -2.253 173.568 175.800 0.036 0.000 1.109 513 F CA -2.478 55.535 58.000 0.022 0.000 1.031 513 F CB 1.935 40.920 39.000 -0.024 0.000 1.234 513 F HN 0.309 nan 8.300 nan 0.000 0.445 514 P HA 0.396 nan 4.420 nan 0.000 0.288 514 P C -1.044 176.370 177.300 0.190 0.000 1.267 514 P CA -0.386 62.759 63.100 0.075 0.000 0.815 514 P CB 1.998 33.642 31.700 -0.094 0.000 0.989 515 L N 3.048 124.406 121.223 0.225 0.000 2.356 515 L HA 0.402 4.744 4.340 0.002 0.000 0.277 515 L C -0.169 176.918 176.870 0.360 0.000 0.996 515 L CA -1.206 53.832 54.840 0.331 0.000 0.822 515 L CB 2.089 44.364 42.059 0.361 0.000 1.256 515 L HN 0.233 nan 8.230 nan 0.000 0.413 516 L N 3.861 125.303 121.223 0.366 0.000 2.278 516 L HA 0.311 4.653 4.340 0.002 0.000 0.287 516 L C -0.743 176.218 176.870 0.152 0.000 1.072 516 L CA 0.057 55.038 54.840 0.236 0.000 0.819 516 L CB 0.444 42.601 42.059 0.163 0.000 1.176 516 L HN 0.332 nan 8.230 nan 0.000 0.435 517 Y N 4.989 125.232 120.300 -0.095 0.000 2.336 517 Y HA 0.353 4.905 4.550 0.003 0.000 0.335 517 Y C 1.028 176.765 175.900 -0.272 0.000 1.046 517 Y CA -0.015 57.859 58.100 -0.377 0.000 1.198 517 Y CB 0.831 39.086 38.460 -0.341 0.000 1.182 517 Y HN 0.691 nan 8.280 nan 0.000 0.502 518 R N 2.047 122.042 120.500 -0.842 0.000 2.335 518 R HA 0.119 4.460 4.340 0.002 0.000 0.210 518 R C -0.313 175.661 176.300 -0.544 0.000 0.892 518 R CA -0.145 55.638 56.100 -0.527 0.000 1.048 518 R CB 0.483 30.545 30.300 -0.398 0.000 1.067 518 R HN 0.559 nan 8.270 nan 0.000 0.524 519 E N 2.467 122.113 120.200 -0.923 0.000 2.383 519 E HA 0.159 4.510 4.350 0.002 0.000 0.264 519 E C -2.252 174.234 176.600 -0.190 0.000 1.050 519 E CA -2.243 53.857 56.400 -0.501 0.000 0.896 519 E CB 0.260 29.680 29.700 -0.467 0.000 0.982 519 E HN -0.042 nan 8.360 nan 0.000 0.424 520 P HA 0.209 nan 4.420 nan 0.000 0.275 520 P C -2.421 174.893 177.300 0.025 0.000 1.227 520 P CA -1.232 61.850 63.100 -0.029 0.000 0.781 520 P CB -0.312 31.370 31.700 -0.030 0.000 0.906 521 P HA 0.014 nan 4.420 nan 0.000 0.265 521 P C -0.040 177.297 177.300 0.062 0.000 1.187 521 P CA 0.393 63.541 63.100 0.080 0.000 0.766 521 P CB 0.347 32.099 31.700 0.087 0.000 0.820 522 E N 1.357 121.594 120.200 0.062 0.000 2.373 522 E HA 0.121 4.473 4.350 0.002 0.000 0.263 522 E C 1.308 177.943 176.600 0.058 0.000 1.073 522 E CA -0.177 56.251 56.400 0.047 0.000 0.894 522 E CB 0.657 30.375 29.700 0.030 0.000 1.008 522 E HN 0.407 nan 8.360 nan 0.000 0.420 523 A N 3.241 126.088 122.820 0.045 0.000 1.917 523 A HA -0.165 4.156 4.320 0.002 0.000 0.219 523 A C 1.217 178.843 177.584 0.071 0.000 1.182 523 A CA 1.163 53.230 52.037 0.049 0.000 0.633 523 A CB -0.344 18.677 19.000 0.035 0.000 0.819 523 A HN 0.575 nan 8.150 nan 0.000 0.448 524 I N -1.671 118.940 120.570 0.068 0.000 2.304 524 I HA 0.088 4.259 4.170 0.002 0.000 0.291 524 I C 0.832 177.023 176.117 0.124 0.000 1.018 524 I CA -0.595 60.760 61.300 0.091 0.000 1.260 524 I CB 1.214 39.248 38.000 0.056 0.000 1.390 524 I HN 0.583 nan 8.210 nan 0.000 0.475 525 W N 6.188 127.481 121.300 -0.012 0.000 2.304 525 W HA -0.342 4.319 4.660 0.002 0.000 0.315 525 W C 2.234 178.743 176.519 -0.018 0.000 1.233 525 W CA 2.315 59.648 57.345 -0.021 0.000 1.261 525 W CB -0.006 29.434 29.460 -0.034 0.000 1.150 525 W HN 0.627 nan 8.180 nan 0.000 0.494 526 A N 0.147 122.943 122.820 -0.040 0.000 1.892 526 A HA -0.283 4.038 4.320 0.002 0.000 0.218 526 A C 1.757 179.211 177.584 -0.216 0.000 1.188 526 A CA 2.367 54.285 52.037 -0.197 0.000 0.631 526 A CB -1.127 17.855 19.000 -0.029 0.000 0.822 526 A HN 0.349 nan 8.150 nan 0.000 0.447 527 D N -0.542 119.791 120.400 -0.113 0.000 2.117 527 D HA -0.124 4.518 4.640 0.002 0.000 0.197 527 D C 1.587 177.810 176.300 -0.129 0.000 0.987 527 D CA 1.603 55.549 54.000 -0.090 0.000 0.829 527 D CB -0.550 40.231 40.800 -0.032 0.000 0.961 527 D HN 0.600 nan 8.370 nan 0.000 0.460 528 D N -0.090 120.215 120.400 -0.159 0.000 2.144 528 D HA -0.121 4.520 4.640 0.002 0.000 0.199 528 D C 2.018 178.143 176.300 -0.292 0.000 0.984 528 D CA 0.693 54.591 54.000 -0.169 0.000 0.834 528 D CB 0.213 40.947 40.800 -0.109 0.000 0.955 528 D HN -0.074 nan 8.370 nan 0.000 0.465 529 V N 0.797 120.433 119.914 -0.463 0.000 2.287 529 V HA -0.242 3.880 4.120 0.002 0.000 0.248 529 V C 1.893 177.818 176.094 -0.281 0.000 1.053 529 V CA 2.044 64.070 62.300 -0.456 0.000 1.027 529 V CB -0.573 30.874 31.823 -0.626 0.000 0.646 529 V HN 0.252 nan 8.190 nan 0.000 0.447 530 D N -0.088 120.180 120.400 -0.220 0.000 2.097 530 D HA -0.146 4.495 4.640 0.002 0.000 0.195 530 D C 2.395 178.635 176.300 -0.099 0.000 0.989 530 D CA 1.237 55.157 54.000 -0.134 0.000 0.827 530 D CB -0.358 40.385 40.800 -0.095 0.000 0.966 530 D HN 0.370 nan 8.370 nan 0.000 0.456 531 R N 0.500 120.945 120.500 -0.092 0.000 2.105 531 R HA -0.050 4.292 4.340 0.002 0.000 0.239 531 R C 2.403 178.650 176.300 -0.088 0.000 1.135 531 R CA 0.810 56.891 56.100 -0.031 0.000 0.967 531 R CB -0.119 30.200 30.300 0.032 0.000 0.861 531 R HN 0.221 nan 8.270 nan 0.000 0.442 532 R N 0.154 120.482 120.500 -0.286 0.000 2.073 532 R HA -0.100 4.241 4.340 0.002 0.000 0.234 532 R C 2.380 178.615 176.300 -0.108 0.000 1.134 532 R CA 1.511 57.367 56.100 -0.408 0.000 0.952 532 R CB -0.497 29.502 30.300 -0.502 0.000 0.850 532 R HN 0.048 nan 8.270 nan 0.000 0.433 533 V N 1.110 120.967 119.914 -0.096 0.000 2.255 533 V HA -0.288 3.833 4.120 0.002 0.000 0.247 533 V C 2.296 178.393 176.094 0.004 0.000 1.051 533 V CA 1.823 64.099 62.300 -0.039 0.000 1.018 533 V CB -0.548 31.241 31.823 -0.055 0.000 0.641 533 V HN 0.253 nan 8.190 nan 0.000 0.445 534 Q N -0.723 119.084 119.800 0.013 0.000 2.077 534 Q HA -0.228 4.114 4.340 0.002 0.000 0.206 534 Q C 1.956 178.010 176.000 0.091 0.000 0.989 534 Q CA 2.084 57.913 55.803 0.043 0.000 0.853 534 Q CB -0.811 27.956 28.738 0.048 0.000 0.907 534 Q HN 0.669 nan 8.270 nan 0.000 0.418 535 F N -0.057 119.896 119.950 0.005 0.000 2.202 535 F HA -0.131 4.397 4.527 0.002 0.000 0.301 535 F C 1.831 177.663 175.800 0.054 0.000 1.082 535 F CA 1.755 59.797 58.000 0.070 0.000 1.313 535 F CB -0.542 38.552 39.000 0.157 0.000 1.024 535 F HN 0.111 nan 8.300 nan 0.000 0.495 536 G N 0.515 109.323 108.800 0.012 0.000 2.414 536 G HA2 -0.199 3.762 3.960 0.002 0.000 0.215 536 G HA3 -0.199 3.762 3.960 0.002 0.000 0.215 536 G C 1.797 176.646 174.900 -0.085 0.000 1.188 536 G CA 1.039 46.110 45.100 -0.048 0.000 0.783 536 G HN 0.433 nan 8.290 nan 0.000 0.537 537 I N 0.400 120.940 120.570 -0.049 0.000 2.099 537 I HA -0.187 3.984 4.170 0.002 0.000 0.239 537 I C 2.677 178.746 176.117 -0.080 0.000 1.066 537 I CA 1.688 62.961 61.300 -0.045 0.000 1.324 537 I CB -0.266 37.718 38.000 -0.026 0.000 1.037 537 I HN 0.274 nan 8.210 nan 0.000 0.401 538 E N 0.730 120.873 120.200 -0.095 0.000 2.021 538 E HA -0.281 4.070 4.350 0.002 0.000 0.200 538 E C 2.241 178.734 176.600 -0.179 0.000 1.015 538 E CA 2.430 58.763 56.400 -0.111 0.000 0.824 538 E CB -0.022 29.631 29.700 -0.078 0.000 0.762 538 E HN 0.522 nan 8.360 nan 0.000 0.454 539 S N -0.019 115.494 115.700 -0.313 0.000 2.392 539 S HA -0.209 4.262 4.470 0.002 0.000 0.232 539 S C 2.053 176.513 174.600 -0.233 0.000 1.041 539 S CA 1.139 59.144 58.200 -0.324 0.000 1.026 539 S CB -0.995 61.903 63.200 -0.504 0.000 0.845 539 S HN 0.481 nan 8.310 nan 0.000 0.465 540 G N 2.029 110.736 108.800 -0.155 0.000 2.404 540 G HA2 -0.144 3.817 3.960 0.002 0.000 0.215 540 G HA3 -0.144 3.817 3.960 0.002 0.000 0.215 540 G C 1.420 176.234 174.900 -0.142 0.000 1.174 540 G CA 0.867 45.919 45.100 -0.080 0.000 0.780 540 G HN 0.500 nan 8.290 nan 0.000 0.537 541 K N -0.130 120.205 120.400 -0.108 0.000 2.000 541 K HA -0.028 4.293 4.320 0.002 0.000 0.218 541 K C 2.381 178.890 176.600 -0.152 0.000 1.053 541 K CA 1.244 57.469 56.287 -0.103 0.000 0.946 541 K CB -0.584 31.872 32.500 -0.073 0.000 0.723 541 K HN 0.182 nan 8.250 nan 0.000 0.446 542 L N 0.964 122.090 121.223 -0.161 0.000 2.137 542 L HA -0.259 4.082 4.340 0.002 0.000 0.213 542 L C 1.662 178.393 176.870 -0.231 0.000 1.085 542 L CA 1.718 56.459 54.840 -0.165 0.000 0.760 542 L CB -0.103 41.870 42.059 -0.142 0.000 0.893 542 L HN 0.287 nan 8.230 nan 0.000 0.434 543 R N -1.403 118.865 120.500 -0.386 0.000 2.397 543 R HA 0.237 4.578 4.340 0.002 0.000 0.241 543 R C 1.021 176.990 176.300 -0.552 0.000 0.914 543 R CA 0.576 56.363 56.100 -0.521 0.000 1.071 543 R CB 0.519 30.325 30.300 -0.823 0.000 1.116 543 R HN 0.344 nan 8.270 nan 0.000 0.524 544 G N 1.008 109.568 108.800 -0.400 0.000 2.140 544 G HA2 -0.258 3.703 3.960 0.002 0.000 0.211 544 G HA3 -0.258 3.703 3.960 0.002 0.000 0.211 544 G C 0.347 175.199 174.900 -0.079 0.000 1.013 544 G CA -0.282 44.698 45.100 -0.199 0.000 0.705 544 G HN 0.401 nan 8.290 nan 0.000 0.508 545 F N -0.289 119.586 119.950 -0.125 0.000 2.473 545 F HA 0.391 4.919 4.527 0.002 0.000 0.294 545 F C 1.349 177.081 175.800 -0.113 0.000 1.103 545 F CA 0.198 58.106 58.000 -0.154 0.000 1.442 545 F CB 0.227 39.101 39.000 -0.209 0.000 1.097 545 F HN 0.089 nan 8.300 nan 0.000 0.547 546 L N 0.089 121.351 121.223 0.066 0.000 2.422 546 L HA 0.622 4.964 4.340 0.002 0.000 0.264 546 L C -0.570 176.294 176.870 -0.010 0.000 0.984 546 L CA -1.135 53.717 54.840 0.020 0.000 0.819 546 L CB 1.797 43.863 42.059 0.012 0.000 1.330 546 L HN -0.252 nan 8.230 nan 0.000 0.410 547 R N 0.656 121.150 120.500 -0.010 0.000 2.892 547 R HA 0.615 4.956 4.340 0.002 0.000 0.265 547 R C -0.878 175.413 176.300 -0.015 0.000 1.025 547 R CA -1.128 54.962 56.100 -0.016 0.000 0.982 547 R CB 2.395 32.687 30.300 -0.012 0.000 1.185 547 R HN 0.379 nan 8.270 nan 0.000 0.484 548 V N 1.533 121.438 119.914 -0.015 0.000 2.694 548 V HA 0.184 4.306 4.120 0.002 0.000 0.306 548 V C 1.609 177.697 176.094 -0.011 0.000 1.054 548 V CA 1.486 63.779 62.300 -0.013 0.000 1.161 548 V CB 0.460 32.276 31.823 -0.012 0.000 0.916 548 V HN 1.059 nan 8.190 nan 0.000 0.490 549 G N 3.175 111.969 108.800 -0.010 0.000 2.258 549 G HA2 -0.201 3.761 3.960 0.002 0.000 0.233 549 G HA3 -0.201 3.761 3.960 0.002 0.000 0.233 549 G C -0.022 174.872 174.900 -0.010 0.000 1.006 549 G CA 0.067 45.161 45.100 -0.009 0.000 0.620 549 G HN 0.699 nan 8.290 nan 0.000 0.511 550 D N 0.667 121.059 120.400 -0.012 0.000 2.400 550 D HA 0.448 5.090 4.640 0.002 0.000 0.238 550 D C 1.082 177.371 176.300 -0.018 0.000 1.157 550 D CA 0.154 54.145 54.000 -0.016 0.000 0.889 550 D CB 0.629 41.419 40.800 -0.017 0.000 1.199 550 D HN 0.349 nan 8.370 nan 0.000 0.436 551 L N 1.002 122.212 121.223 -0.022 0.000 2.357 551 L HA 0.491 4.833 4.340 0.002 0.000 0.273 551 L C -0.136 176.714 176.870 -0.034 0.000 1.080 551 L CA -0.733 54.092 54.840 -0.025 0.000 0.803 551 L CB 1.524 43.568 42.059 -0.024 0.000 1.174 551 L HN 0.009 nan 8.230 nan 0.000 0.443 552 V N 3.889 123.785 119.914 -0.031 0.000 2.686 552 V HA 0.424 4.545 4.120 0.002 0.000 0.306 552 V C -0.405 175.669 176.094 -0.034 0.000 1.065 552 V CA -0.601 61.678 62.300 -0.036 0.000 0.894 552 V CB 2.442 34.250 31.823 -0.026 0.000 1.004 552 V HN 0.382 nan 8.190 nan 0.000 0.424 553 I N 6.065 126.610 120.570 -0.043 0.000 2.365 553 I HA 0.443 4.614 4.170 0.002 0.000 0.291 553 I C -0.046 176.057 176.117 -0.023 0.000 1.004 553 I CA -0.360 60.920 61.300 -0.034 0.000 1.311 553 I CB 1.452 39.425 38.000 -0.046 0.000 1.401 553 I HN 0.192 nan 8.210 nan 0.000 0.491 554 V N 7.113 127.019 119.914 -0.014 0.000 2.448 554 V HA 0.424 4.545 4.120 0.002 0.000 0.295 554 V C -0.008 176.087 176.094 0.002 0.000 1.025 554 V CA -0.726 61.568 62.300 -0.009 0.000 0.859 554 V CB 2.336 34.151 31.823 -0.014 0.000 0.988 554 V HN 0.432 nan 8.190 nan 0.000 0.431 555 V N 5.011 124.930 119.914 0.008 0.000 2.384 555 V HA 0.718 4.839 4.120 0.002 0.000 0.287 555 V C 0.347 176.459 176.094 0.030 0.000 1.020 555 V CA -0.074 62.242 62.300 0.026 0.000 0.850 555 V CB 1.816 33.660 31.823 0.035 0.000 0.987 555 V HN 1.101 nan 8.190 nan 0.000 0.436 556 T N 1.854 116.435 114.554 0.044 0.000 2.716 556 T HA 0.889 5.240 4.350 0.002 0.000 0.286 556 T C -0.026 174.743 174.700 0.115 0.000 1.052 556 T CA -0.360 61.769 62.100 0.048 0.000 1.024 556 T CB 1.997 70.861 68.868 -0.007 0.000 1.349 556 T HN 0.835 nan 8.240 nan 0.000 0.525 557 G N -0.924 107.970 108.800 0.157 0.000 2.600 557 G HA2 0.503 4.464 3.960 0.002 0.000 0.303 557 G HA3 0.503 4.464 3.960 0.002 0.000 0.303 557 G C 0.303 175.404 174.900 0.335 0.000 1.253 557 G CA -0.778 44.465 45.100 0.238 0.000 0.974 557 G HN 0.955 nan 8.290 nan 0.000 0.483 558 W N 0.230 121.667 121.300 0.230 0.000 3.047 558 W HA 0.270 4.931 4.660 0.002 0.000 0.250 558 W C 0.130 176.744 176.519 0.157 0.000 1.314 558 W CA -0.069 57.398 57.345 0.203 0.000 1.540 558 W CB -0.420 29.094 29.460 0.090 0.000 1.127 558 W HN 0.541 nan 8.180 nan 0.000 0.679 559 R N -1.145 119.028 120.500 -0.546 0.000 2.712 559 R HA 0.546 4.887 4.340 0.002 0.000 0.272 559 R C -3.355 172.354 176.300 -0.986 0.000 1.032 559 R CA -1.769 53.636 56.100 -1.158 0.000 0.874 559 R CB -0.043 29.347 30.300 -1.517 0.000 1.256 559 R HN -0.392 nan 8.270 nan 0.000 0.468 560 P HA 0.405 nan 4.420 nan 0.000 0.273 560 P C -0.249 176.889 177.300 -0.269 0.000 1.250 560 P CA 0.883 63.642 63.100 -0.569 0.000 0.793 560 P CB 0.550 31.791 31.700 -0.764 0.000 1.011 561 G N -0.301 108.476 108.800 -0.038 0.000 2.716 561 G HA2 -0.027 3.935 3.960 0.002 0.000 0.686 561 G HA3 -0.027 3.935 3.960 0.002 0.000 0.686 561 G C 0.033 175.012 174.900 0.132 0.000 1.337 561 G CA -0.226 44.898 45.100 0.039 0.000 0.829 561 G HN 0.688 nan 8.290 nan 0.000 0.599 562 S N 0.178 115.917 115.700 0.065 0.000 2.587 562 S HA 0.574 5.045 4.470 0.002 0.000 0.260 562 S C 1.958 176.470 174.600 -0.147 0.000 1.353 562 S CA 1.783 59.986 58.200 0.005 0.000 0.995 562 S CB 0.827 64.012 63.200 -0.025 0.000 0.912 562 S HN 2.875 nan 8.310 nan 0.000 0.568 563 G N 1.037 109.714 108.800 -0.206 0.000 2.176 563 G HA2 -0.244 3.717 3.960 0.002 0.000 0.253 563 G HA3 -0.244 3.717 3.960 0.002 0.000 0.253 563 G C 0.196 174.820 174.900 -0.460 0.000 0.979 563 G CA 0.664 45.521 45.100 -0.405 0.000 0.641 563 G HN 0.850 nan 8.290 nan 0.000 0.530 564 Y N 1.230 121.518 120.300 -0.019 0.000 2.660 564 Y HA 0.415 4.966 4.550 0.002 0.000 0.254 564 Y C 1.479 177.427 175.900 0.080 0.000 1.176 564 Y CA -0.024 58.077 58.100 0.002 0.000 1.195 564 Y CB 0.365 38.651 38.460 -0.290 0.000 1.190 564 Y HN 0.118 nan 8.280 nan 0.000 0.535 565 T N 3.639 118.301 114.554 0.180 0.000 2.905 565 T HA -0.049 4.302 4.350 0.002 0.000 0.299 565 T C 0.921 175.749 174.700 0.214 0.000 1.024 565 T CA 0.798 63.002 62.100 0.173 0.000 1.151 565 T CB -0.005 68.931 68.868 0.113 0.000 0.987 565 T HN 0.679 nan 8.240 nan 0.000 0.535 566 N N 2.410 121.249 118.700 0.231 0.000 2.066 566 N HA 0.053 4.794 4.740 0.002 0.000 0.223 566 N C -0.790 174.822 175.510 0.171 0.000 1.403 566 N CA -0.196 52.987 53.050 0.222 0.000 0.766 566 N CB -0.080 38.602 38.487 0.324 0.000 1.207 566 N HN 0.499 nan 8.380 nan 0.000 0.545 567 I N 1.289 121.946 120.570 0.145 0.000 2.647 567 I HA 0.500 4.671 4.170 0.002 0.000 0.295 567 I C -0.773 175.386 176.117 0.071 0.000 1.078 567 I CA -0.626 60.738 61.300 0.107 0.000 1.048 567 I CB 2.440 40.509 38.000 0.116 0.000 1.239 567 I HN 0.002 nan 8.210 nan 0.000 0.421 568 M N 5.967 125.597 119.600 0.051 0.000 2.326 568 M HA 0.583 5.064 4.480 0.002 0.000 0.292 568 M C -1.776 174.537 176.300 0.022 0.000 1.081 568 M CA -0.363 54.956 55.300 0.032 0.000 0.919 568 M CB 2.382 35.000 32.600 0.030 0.000 1.634 568 M HN 0.657 nan 8.290 nan 0.000 0.451 569 R N 2.511 123.018 120.500 0.011 0.000 2.744 569 R HA 0.735 5.076 4.340 0.002 0.000 0.279 569 R C -1.487 174.811 176.300 -0.003 0.000 0.977 569 R CA -0.936 55.167 56.100 0.005 0.000 0.906 569 R CB 2.808 33.109 30.300 0.002 0.000 1.197 569 R HN 0.525 nan 8.270 nan 0.000 0.463 570 V N 4.441 124.353 119.914 -0.004 0.000 2.347 570 V HA 0.434 4.556 4.120 0.002 0.000 0.280 570 V C -0.247 175.842 176.094 -0.009 0.000 1.021 570 V CA -0.555 61.740 62.300 -0.009 0.000 0.847 570 V CB 1.204 33.023 31.823 -0.006 0.000 0.990 570 V HN 0.481 nan 8.190 nan 0.000 0.444 571 L N 4.098 125.313 121.223 -0.013 0.000 2.354 571 L HA 0.688 5.029 4.340 0.002 0.000 0.269 571 L C 0.116 176.978 176.870 -0.014 0.000 1.005 571 L CA -0.496 54.337 54.840 -0.012 0.000 0.819 571 L CB 2.580 44.631 42.059 -0.014 0.000 1.311 571 L HN 0.673 nan 8.230 nan 0.000 0.423 572 S N 1.728 117.421 115.700 -0.011 0.000 2.489 572 S HA 0.613 5.085 4.470 0.002 0.000 0.291 572 S C -0.048 174.545 174.600 -0.011 0.000 1.151 572 S CA -0.916 57.278 58.200 -0.011 0.000 1.082 572 S CB 1.728 64.923 63.200 -0.009 0.000 1.019 572 S HN 0.264 nan 8.310 nan 0.000 0.492 573 I N 0.000 120.563 120.570 -0.012 0.000 2.984 573 I HA 0.000 4.171 4.170 0.002 0.000 0.288 573 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 573 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 573 I HN 0.000 nan 8.210 nan 0.000 0.494