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 2qui_1_A DATA FIRST_RESID 82 DATA SEQUENCE EDFVDPWTVQ TSSAKGIDYD KLIVRFGSSK IDKELINRIE RATGQRPHHF DATA SEQUENCE LRRGIFFSHR DMNQVLDAYE NKKPFYLYTG RGPSSEAMHV GHLIPFIFTK DATA SEQUENCE WLQDVFNVPL VIQMTDDEKY LWKDLTLDQA YSYAVENAKD IIACGFDINK DATA SEQUENCE TFIFSDLDYM GMSSGFYKNV VKIQKHVTFN QVKGIFGFTD SDCIGKISFP DATA SEQUENCE AIQAAPSFSN SFPQIFRDRT DIQCLIPCAI DQDPYFRMTR DVAPRIGYPK DATA SEQUENCE PALLHSTFFP ALQGAQTKMS ASDPNSSIFL TDTAKQIKTK VNKHAFSGGR DATA SEQUENCE DTIEEHRQFG GNCDVDVSFM YLTFFLEDDD KLEQIRKDYT SGAMLTGELK DATA SEQUENCE KALIEVLQPL IAEHQARRKE VTDEIVKEFM TPRKLSFDFQ 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 82 E HA 0.000 nan 4.350 nan 0.000 0.291 82 E C 0.000 176.609 176.600 0.015 0.000 1.382 82 E CA 0.000 56.405 56.400 0.009 0.000 0.976 82 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 83 D N 0.671 121.094 120.400 0.037 0.000 2.634 83 D HA 0.198 4.838 4.640 -0.000 0.000 0.318 83 D C -1.093 175.277 176.300 0.117 0.000 1.226 83 D CA -0.414 53.596 54.000 0.017 0.000 0.899 83 D CB 0.058 40.818 40.800 -0.066 0.000 1.025 83 D HN 0.034 nan 8.370 nan 0.000 0.501 84 F N 1.840 121.791 119.950 0.001 0.000 2.506 84 F HA 0.376 4.903 4.527 -0.000 0.000 0.371 84 F C -0.539 175.302 175.800 0.068 0.000 1.078 84 F CA -0.320 57.703 58.000 0.039 0.000 1.195 84 F CB 0.386 39.397 39.000 0.017 0.000 1.099 84 F HN -0.072 nan 8.300 nan 0.000 0.548 85 V N 5.659 125.288 119.914 -0.476 0.000 2.888 85 V HA 0.518 4.638 4.120 -0.000 0.000 0.309 85 V C -1.301 174.590 176.094 -0.339 0.000 1.114 85 V CA -0.793 61.320 62.300 -0.312 0.000 0.940 85 V CB 2.255 34.132 31.823 0.090 0.000 1.021 85 V HN 0.802 nan 8.190 nan 0.000 0.426 86 D N 2.618 122.893 120.400 -0.208 0.000 2.692 86 D HA 0.371 5.011 4.640 -0.000 0.000 0.290 86 D C -2.671 173.688 176.300 0.097 0.000 1.281 86 D CA -1.542 52.416 54.000 -0.069 0.000 0.804 86 D CB 1.118 41.820 40.800 -0.163 0.000 1.331 86 D HN 0.165 nan 8.370 nan 0.000 0.432 87 P HA -0.117 nan 4.420 nan 0.000 0.219 87 P C 0.055 177.267 177.300 -0.147 0.000 1.145 87 P CA 1.939 65.121 63.100 0.137 0.000 0.813 87 P CB 0.058 31.951 31.700 0.322 0.000 0.771 88 W N -3.137 118.212 121.300 0.081 0.000 4.271 88 W HA 0.208 4.868 4.660 -0.000 0.000 0.208 88 W C 0.757 177.292 176.519 0.027 0.000 0.940 88 W CA 0.467 57.842 57.345 0.049 0.000 2.040 88 W CB -1.075 28.405 29.460 0.033 0.000 0.875 88 W HN -0.482 nan 8.180 nan 0.000 0.877 89 T N 2.087 116.797 114.554 0.261 0.000 2.904 89 T HA 0.510 4.860 4.350 -0.000 0.000 0.290 89 T C -0.541 174.123 174.700 -0.060 0.000 1.018 89 T CA 0.105 62.276 62.100 0.117 0.000 1.075 89 T CB 1.716 70.701 68.868 0.194 0.000 0.986 89 T HN -0.322 nan 8.240 nan 0.000 0.523 90 V N 3.160 122.988 119.914 -0.143 0.000 2.555 90 V HA 0.320 4.440 4.120 -0.000 0.000 0.283 90 V C -0.564 175.388 176.094 -0.238 0.000 1.020 90 V CA -0.758 61.332 62.300 -0.350 0.000 0.883 90 V CB 1.441 32.740 31.823 -0.873 0.000 1.030 90 V HN 0.833 nan 8.190 nan 0.000 0.448 91 Q N 1.995 121.740 119.800 -0.092 0.000 2.348 91 Q HA 0.909 5.249 4.340 -0.000 0.000 0.271 91 Q C -0.890 175.094 176.000 -0.026 0.000 1.067 91 Q CA -0.727 55.066 55.803 -0.016 0.000 0.839 91 Q CB 3.021 31.832 28.738 0.122 0.000 1.354 91 Q HN 0.708 nan 8.270 nan 0.000 0.447 92 T N 0.293 114.818 114.554 -0.048 0.000 2.893 92 T HA 0.251 4.601 4.350 -0.000 0.000 0.337 92 T C -1.297 173.360 174.700 -0.071 0.000 1.587 92 T CA -0.875 61.186 62.100 -0.065 0.000 1.066 92 T CB 1.356 70.156 68.868 -0.114 0.000 1.414 92 T HN 0.589 nan 8.240 nan 0.000 0.488 93 S N 0.712 116.370 115.700 -0.070 0.000 2.112 93 S HA 0.657 5.127 4.470 -0.000 0.000 0.151 93 S C -0.469 174.083 174.600 -0.079 0.000 1.723 93 S CA -0.684 57.473 58.200 -0.071 0.000 1.263 93 S CB -0.105 63.063 63.200 -0.052 0.000 1.194 93 S HN 1.089 nan 8.310 nan 0.000 0.419 94 S N 0.255 115.897 115.700 -0.097 0.000 2.590 94 S HA 0.659 5.129 4.470 -0.000 0.000 0.286 94 S C 0.688 175.222 174.600 -0.110 0.000 1.147 94 S CA -0.413 57.732 58.200 -0.092 0.000 0.963 94 S CB 0.785 63.937 63.200 -0.080 0.000 1.124 94 S HN 0.892 nan 8.310 nan 0.000 0.458 95 A N 2.661 125.408 122.820 -0.121 0.000 2.084 95 A HA -0.099 4.221 4.320 -0.000 0.000 0.221 95 A C 1.744 179.280 177.584 -0.080 0.000 1.161 95 A CA 1.499 53.444 52.037 -0.154 0.000 0.653 95 A CB -0.614 18.303 19.000 -0.137 0.000 0.802 95 A HN 0.829 nan 8.150 nan 0.000 0.457 96 K N -0.960 119.411 120.400 -0.047 0.000 2.525 96 K HA 0.294 4.614 4.320 -0.000 0.000 0.192 96 K C 0.993 177.580 176.600 -0.022 0.000 1.029 96 K CA 0.348 56.627 56.287 -0.014 0.000 1.029 96 K CB -0.239 32.255 32.500 -0.010 0.000 0.814 96 K HN 0.678 nan 8.250 nan 0.000 0.503 97 G N 1.909 110.674 108.800 -0.058 0.000 2.500 97 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.209 97 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.209 97 G C -0.514 174.287 174.900 -0.166 0.000 1.283 97 G CA -0.405 44.658 45.100 -0.063 0.000 0.960 97 G HN 0.255 nan 8.290 nan 0.000 0.528 98 I N -1.063 119.306 120.570 -0.336 0.000 2.677 98 I HA 0.650 4.820 4.170 -0.000 0.000 0.305 98 I C -0.317 175.405 176.117 -0.658 0.000 0.988 98 I CA -0.630 60.363 61.300 -0.513 0.000 1.260 98 I CB 1.709 39.341 38.000 -0.613 0.000 1.410 98 I HN 0.467 nan 8.210 nan 0.000 0.523 99 D N 4.178 124.318 120.400 -0.434 0.000 2.435 99 D HA 0.070 4.710 4.640 -0.000 0.000 0.230 99 D C 0.372 176.463 176.300 -0.349 0.000 1.215 99 D CA 0.097 53.920 54.000 -0.294 0.000 0.947 99 D CB 0.231 40.940 40.800 -0.151 0.000 1.048 99 D HN 0.576 nan 8.370 nan 0.000 0.512 100 Y N 1.255 121.420 120.300 -0.226 0.000 2.439 100 Y HA -0.085 4.465 4.550 -0.000 0.000 0.292 100 Y C 2.105 177.960 175.900 -0.075 0.000 1.130 100 Y CA 0.419 58.331 58.100 -0.314 0.000 1.254 100 Y CB 0.192 38.120 38.460 -0.887 0.000 1.000 100 Y HN 0.369 nan 8.280 nan 0.000 0.554 101 D N -0.042 120.396 120.400 0.064 0.000 2.183 101 D HA -0.102 4.538 4.640 -0.000 0.000 0.203 101 D C 1.696 178.032 176.300 0.059 0.000 0.969 101 D CA 0.997 55.051 54.000 0.089 0.000 0.842 101 D CB 0.110 40.944 40.800 0.056 0.000 0.957 101 D HN 0.359 nan 8.370 nan 0.000 0.484 102 K N 0.144 120.552 120.400 0.012 0.000 2.167 102 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 102 K C 1.987 178.601 176.600 0.024 0.000 1.052 102 K CA 0.096 56.390 56.287 0.012 0.000 0.956 102 K CB 0.113 32.604 32.500 -0.015 0.000 0.735 102 K HN -0.000 nan 8.250 nan 0.000 0.451 103 L N 1.709 122.925 121.223 -0.012 0.000 2.056 103 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 103 L C 1.862 178.723 176.870 -0.015 0.000 1.078 103 L CA 1.418 56.222 54.840 -0.060 0.000 0.749 103 L CB -0.210 41.741 42.059 -0.180 0.000 0.901 103 L HN 0.120 nan 8.230 nan 0.000 0.433 104 I N -1.660 118.950 120.570 0.067 0.000 2.118 104 I HA -0.349 3.821 4.170 -0.000 0.000 0.241 104 I C 2.341 178.523 176.117 0.107 0.000 1.070 104 I CA 1.573 62.924 61.300 0.085 0.000 1.327 104 I CB -0.508 37.562 38.000 0.117 0.000 1.034 104 I HN 0.075 nan 8.210 nan 0.000 0.405 105 V N 0.834 120.803 119.914 0.093 0.000 2.252 105 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 105 V C 2.614 178.775 176.094 0.113 0.000 1.056 105 V CA 2.394 64.744 62.300 0.085 0.000 1.022 105 V CB -0.864 30.997 31.823 0.063 0.000 0.641 105 V HN 0.428 nan 8.190 nan 0.000 0.445 106 R N -0.747 119.844 120.500 0.151 0.000 2.127 106 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 106 R C 1.974 178.431 176.300 0.261 0.000 1.134 106 R CA 1.808 58.025 56.100 0.194 0.000 0.975 106 R CB -0.267 30.173 30.300 0.235 0.000 0.865 106 R HN 0.430 nan 8.270 nan 0.000 0.447 107 F N -0.740 119.199 119.950 -0.018 0.000 2.569 107 F HA 0.305 4.832 4.527 -0.000 0.000 0.295 107 F C 1.801 177.582 175.800 -0.031 0.000 1.115 107 F CA 0.908 58.883 58.000 -0.041 0.000 1.450 107 F CB 0.292 39.247 39.000 -0.076 0.000 1.107 107 F HN 0.318 nan 8.300 nan 0.000 0.563 108 G N 0.097 108.986 108.800 0.149 0.000 2.159 108 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.256 108 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.256 108 G C 0.571 175.506 174.900 0.058 0.000 0.977 108 G CA 0.443 45.586 45.100 0.071 0.000 0.652 108 G HN 0.578 nan 8.290 nan 0.000 0.531 109 S N -0.467 115.284 115.700 0.084 0.000 2.671 109 S HA 0.816 5.286 4.470 -0.000 0.000 0.272 109 S C 0.412 174.985 174.600 -0.045 0.000 1.174 109 S CA 0.541 58.755 58.200 0.022 0.000 1.004 109 S CB 1.706 64.956 63.200 0.084 0.000 1.077 109 S HN 1.730 nan 8.310 nan 0.000 0.553 110 S N -0.688 114.909 115.700 -0.172 0.000 2.536 110 S HA 0.527 4.997 4.470 -0.000 0.000 0.298 110 S C -0.716 173.851 174.600 -0.055 0.000 1.083 110 S CA -1.034 57.085 58.200 -0.135 0.000 0.995 110 S CB 1.176 64.258 63.200 -0.196 0.000 1.058 110 S HN 0.874 nan 8.310 nan 0.000 0.488 111 K N 1.473 121.909 120.400 0.060 0.000 2.295 111 K HA 0.291 4.611 4.320 -0.000 0.000 0.270 111 K C -0.687 176.025 176.600 0.186 0.000 1.011 111 K CA -0.449 55.906 56.287 0.112 0.000 0.953 111 K CB 0.265 32.835 32.500 0.118 0.000 0.956 111 K HN 0.702 nan 8.250 nan 0.000 0.477 112 I N 5.267 125.927 120.570 0.150 0.000 2.294 112 I HA -0.001 4.169 4.170 -0.000 0.000 0.295 112 I C -0.036 176.126 176.117 0.074 0.000 1.098 112 I CA -0.467 60.894 61.300 0.102 0.000 1.277 112 I CB 0.263 38.298 38.000 0.057 0.000 1.434 112 I HN 0.719 nan 8.210 nan 0.000 0.498 113 D N 5.190 125.627 120.400 0.061 0.000 2.437 113 D HA 0.224 4.864 4.640 -0.000 0.000 0.259 113 D C 0.760 177.081 176.300 0.035 0.000 1.118 113 D CA -0.748 53.283 54.000 0.052 0.000 1.017 113 D CB 0.876 41.709 40.800 0.055 0.000 1.120 113 D HN 0.222 nan 8.370 nan 0.000 0.541 114 K N -0.488 119.933 120.400 0.035 0.000 2.103 114 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 114 K C 1.751 178.368 176.600 0.027 0.000 1.048 114 K CA 1.428 57.734 56.287 0.031 0.000 0.930 114 K CB -0.086 32.431 32.500 0.029 0.000 0.716 114 K HN 0.579 nan 8.250 nan 0.000 0.444 115 E N 1.100 121.315 120.200 0.026 0.000 2.051 115 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 115 E C 2.041 178.650 176.600 0.015 0.000 0.991 115 E CA 0.918 57.331 56.400 0.023 0.000 0.799 115 E CB 0.018 29.733 29.700 0.025 0.000 0.748 115 E HN 0.151 nan 8.360 nan 0.000 0.449 116 L N 1.074 122.297 121.223 0.000 0.000 2.093 116 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 116 L C 2.081 178.949 176.870 -0.004 0.000 1.085 116 L CA 1.438 56.258 54.840 -0.033 0.000 0.755 116 L CB -0.287 41.706 42.059 -0.110 0.000 0.904 116 L HN 0.223 nan 8.230 nan 0.000 0.435 117 I N -0.183 120.397 120.570 0.016 0.000 2.286 117 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 117 I C 1.895 178.043 176.117 0.052 0.000 1.115 117 I CA 0.938 62.264 61.300 0.044 0.000 1.392 117 I CB -0.534 37.492 38.000 0.044 0.000 1.065 117 I HN 0.381 nan 8.210 nan 0.000 0.418 118 N N 0.785 119.509 118.700 0.040 0.000 2.216 118 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 118 N C 1.901 177.438 175.510 0.046 0.000 1.017 118 N CA 0.872 53.947 53.050 0.042 0.000 0.861 118 N CB -0.333 38.174 38.487 0.033 0.000 0.986 118 N HN 0.348 nan 8.380 nan 0.000 0.428 119 R N 1.038 121.562 120.500 0.040 0.000 2.096 119 R HA 0.054 4.394 4.340 -0.000 0.000 0.235 119 R C 2.080 178.421 176.300 0.068 0.000 1.127 119 R CA 0.756 56.884 56.100 0.046 0.000 0.968 119 R CB -0.138 30.180 30.300 0.031 0.000 0.861 119 R HN 0.151 nan 8.270 nan 0.000 0.440 120 I N 0.534 121.149 120.570 0.075 0.000 2.315 120 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 120 I C 2.479 178.644 176.117 0.080 0.000 1.117 120 I CA 1.418 62.783 61.300 0.109 0.000 1.404 120 I CB -0.341 37.751 38.000 0.153 0.000 1.071 120 I HN 0.378 nan 8.210 nan 0.000 0.419 121 E N 1.346 121.594 120.200 0.080 0.000 2.051 121 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 121 E C 2.380 179.010 176.600 0.050 0.000 0.991 121 E CA 1.115 57.556 56.400 0.067 0.000 0.799 121 E CB 0.081 29.820 29.700 0.066 0.000 0.748 121 E HN 0.346 nan 8.360 nan 0.000 0.449 122 R N 0.115 120.649 120.500 0.056 0.000 2.080 122 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 122 R C 2.514 178.860 176.300 0.076 0.000 1.137 122 R CA 1.351 57.485 56.100 0.057 0.000 0.943 122 R CB -0.474 29.858 30.300 0.055 0.000 0.846 122 R HN 0.212 nan 8.270 nan 0.000 0.431 123 A N 0.511 123.396 122.820 0.107 0.000 1.917 123 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 123 A C 2.214 179.922 177.584 0.207 0.000 1.182 123 A CA 2.320 54.471 52.037 0.191 0.000 0.633 123 A CB -0.832 18.328 19.000 0.267 0.000 0.819 123 A HN 0.579 nan 8.150 nan 0.000 0.448 124 T N -5.214 109.370 114.554 0.050 0.000 3.037 124 T HA 0.398 4.748 4.350 -0.000 0.000 0.252 124 T C 1.557 176.238 174.700 -0.032 0.000 1.073 124 T CA 1.102 63.159 62.100 -0.072 0.000 1.091 124 T CB 0.078 68.718 68.868 -0.381 0.000 0.935 124 T HN 1.752 nan 8.240 nan 0.000 0.488 125 G N 0.951 109.754 108.800 0.005 0.000 2.184 125 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.264 125 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.264 125 G C -0.073 174.831 174.900 0.007 0.000 0.975 125 G CA 0.155 45.263 45.100 0.012 0.000 0.642 125 G HN 0.648 nan 8.290 nan 0.000 0.536 126 Q N -0.427 119.373 119.800 -0.001 0.000 2.306 126 Q HA 0.443 4.783 4.340 -0.000 0.000 0.265 126 Q C 0.402 176.465 176.000 0.106 0.000 1.022 126 Q CA -0.882 54.946 55.803 0.042 0.000 0.853 126 Q CB 1.493 30.242 28.738 0.018 0.000 1.327 126 Q HN 0.460 nan 8.270 nan 0.000 0.449 127 R N 2.397 122.965 120.500 0.114 0.000 2.489 127 R HA 0.194 4.534 4.340 -0.000 0.000 0.287 127 R C -2.126 174.270 176.300 0.160 0.000 1.053 127 R CA -1.163 54.997 56.100 0.100 0.000 1.036 127 R CB 0.133 30.465 30.300 0.054 0.000 0.966 127 R HN 0.248 nan 8.270 nan 0.000 0.432 128 P HA -0.078 nan 4.420 nan 0.000 0.266 128 P C -0.632 176.534 177.300 -0.223 0.000 1.195 128 P CA 0.123 63.263 63.100 0.067 0.000 0.768 128 P CB 0.349 32.093 31.700 0.073 0.000 0.838 129 H N 4.023 122.517 119.070 -0.961 0.000 3.016 129 H HA -0.093 4.463 4.556 -0.000 0.000 0.345 129 H C 1.670 176.709 175.328 -0.482 0.000 1.066 129 H CA 0.668 56.072 56.048 -1.074 0.000 1.390 129 H CB 0.713 29.385 29.762 -1.817 0.000 1.344 129 H HN 0.640 nan 8.280 nan 0.000 0.605 130 H N 3.739 122.432 119.070 -0.627 0.000 2.456 130 H HA -0.142 4.414 4.556 -0.000 0.000 0.296 130 H C 1.584 176.952 175.328 0.067 0.000 1.079 130 H CA 0.781 56.682 56.048 -0.245 0.000 1.322 130 H CB -0.353 29.245 29.762 -0.273 0.000 1.388 130 H HN 0.378 nan 8.280 nan 0.000 0.538 131 F N 1.333 121.155 119.950 -0.213 0.000 2.202 131 F HA -0.064 4.463 4.527 -0.000 0.000 0.301 131 F C 2.593 178.264 175.800 -0.214 0.000 1.082 131 F CA 0.454 58.303 58.000 -0.252 0.000 1.313 131 F CB -0.712 38.075 39.000 -0.355 0.000 1.024 131 F HN 0.150 nan 8.300 nan 0.000 0.495 132 L N -0.895 120.358 121.223 0.049 0.000 2.127 132 L HA -0.071 4.269 4.340 -0.000 0.000 0.203 132 L C 2.560 179.440 176.870 0.017 0.000 1.080 132 L CA 0.697 55.555 54.840 0.030 0.000 0.768 132 L CB -0.443 41.659 42.059 0.071 0.000 0.924 132 L HN -0.075 nan 8.230 nan 0.000 0.444 133 R N 0.342 120.847 120.500 0.008 0.000 2.096 133 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 133 R C 1.824 178.124 176.300 -0.001 0.000 1.127 133 R CA 1.164 57.268 56.100 0.007 0.000 0.968 133 R CB -0.273 30.029 30.300 0.003 0.000 0.861 133 R HN 0.346 nan 8.270 nan 0.000 0.440 134 R N -0.183 120.308 120.500 -0.014 0.000 2.334 134 R HA 0.120 4.460 4.340 -0.000 0.000 0.220 134 R C 0.724 176.958 176.300 -0.110 0.000 0.917 134 R CA 0.436 56.502 56.100 -0.057 0.000 1.073 134 R CB 0.692 30.945 30.300 -0.079 0.000 1.056 134 R HN 0.379 nan 8.270 nan 0.000 0.506 135 G N 1.315 110.067 108.800 -0.081 0.000 2.160 135 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 135 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 135 G C 0.717 175.490 174.900 -0.213 0.000 1.008 135 G CA 0.241 45.289 45.100 -0.087 0.000 0.724 135 G HN 0.363 nan 8.290 nan 0.000 0.514 136 I N -1.355 119.018 120.570 -0.328 0.000 2.286 136 I HA 0.121 4.291 4.170 -0.000 0.000 0.245 136 I C 0.994 176.800 176.117 -0.518 0.000 1.104 136 I CA 0.854 61.795 61.300 -0.598 0.000 1.397 136 I CB -0.027 37.410 38.000 -0.939 0.000 1.072 136 I HN 0.182 nan 8.210 nan 0.000 0.417 137 F N 1.285 121.012 119.950 -0.371 0.000 2.313 137 F HA 0.140 4.667 4.527 -0.000 0.000 0.369 137 F C 0.664 176.381 175.800 -0.139 0.000 1.109 137 F CA -0.671 57.129 58.000 -0.334 0.000 1.132 137 F CB 0.753 39.352 39.000 -0.667 0.000 1.291 137 F HN -0.033 nan 8.300 nan 0.000 0.496 138 F N 0.466 120.293 119.950 -0.206 0.000 2.724 138 F HA 0.421 4.948 4.527 -0.000 0.000 0.306 138 F C 0.352 176.154 175.800 0.004 0.000 1.100 138 F CA -0.404 57.526 58.000 -0.118 0.000 1.255 138 F CB -0.348 38.520 39.000 -0.221 0.000 1.072 138 F HN 0.203 nan 8.300 nan 0.000 0.589 139 S N 0.621 115.749 115.700 -0.953 0.000 2.634 139 S HA 0.703 5.173 4.470 -0.000 0.000 0.296 139 S C -1.292 173.225 174.600 -0.140 0.000 1.104 139 S CA -0.252 57.623 58.200 -0.541 0.000 0.920 139 S CB 1.170 63.854 63.200 -0.860 0.000 1.111 139 S HN 0.661 nan 8.310 nan 0.000 0.493 140 H N 0.952 119.934 119.070 -0.147 0.000 2.932 140 H HA 0.547 5.103 4.556 -0.000 0.000 0.307 140 H C -1.745 173.524 175.328 -0.099 0.000 1.391 140 H CA -0.975 54.953 56.048 -0.200 0.000 1.130 140 H CB 0.887 30.567 29.762 -0.135 0.000 1.836 140 H HN 0.673 nan 8.280 nan 0.000 0.522 141 R N 0.768 121.131 120.500 -0.228 0.000 2.515 141 R HA 0.173 4.513 4.340 -0.000 0.000 0.291 141 R C -1.102 175.194 176.300 -0.006 0.000 1.046 141 R CA -0.606 55.387 56.100 -0.178 0.000 0.914 141 R CB 1.079 31.340 30.300 -0.065 0.000 1.191 141 R HN 0.755 nan 8.270 nan 0.000 0.435 142 D N 2.023 122.443 120.400 0.035 0.000 2.811 142 D HA -0.218 4.422 4.640 -0.000 0.000 0.231 142 D C 0.873 177.206 176.300 0.055 0.000 1.157 142 D CA 0.970 55.005 54.000 0.059 0.000 0.716 142 D CB -0.370 40.429 40.800 -0.002 0.000 1.077 142 D HN 0.477 nan 8.370 nan 0.000 0.428 143 M N 1.137 120.854 119.600 0.194 0.000 2.213 143 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 143 M C 1.813 178.039 176.300 -0.123 0.000 1.062 143 M CA 1.729 56.985 55.300 -0.074 0.000 1.105 143 M CB -0.198 32.242 32.600 -0.266 0.000 1.385 143 M HN 0.296 nan 8.290 nan 0.000 0.417 144 N N -0.402 118.273 118.700 -0.041 0.000 2.061 144 N HA -0.271 4.469 4.740 -0.000 0.000 0.193 144 N C 1.647 177.127 175.510 -0.049 0.000 1.030 144 N CA 1.939 54.970 53.050 -0.032 0.000 0.856 144 N CB -0.905 37.598 38.487 0.026 0.000 1.023 144 N HN 0.594 nan 8.380 nan 0.000 0.424 145 Q N 0.480 120.251 119.800 -0.048 0.000 2.084 145 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 145 Q C 2.435 178.358 176.000 -0.128 0.000 0.978 145 Q CA 1.372 57.138 55.803 -0.062 0.000 0.844 145 Q CB -0.010 28.699 28.738 -0.048 0.000 0.898 145 Q HN 0.258 nan 8.270 nan 0.000 0.426 146 V N 1.160 120.935 119.914 -0.231 0.000 2.295 146 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 146 V C 2.231 178.109 176.094 -0.360 0.000 1.049 146 V CA 1.551 63.579 62.300 -0.453 0.000 1.024 146 V CB -0.529 30.870 31.823 -0.706 0.000 0.648 146 V HN 0.353 nan 8.190 nan 0.000 0.447 147 L N -0.329 120.760 121.223 -0.223 0.000 2.083 147 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 147 L C 2.422 179.308 176.870 0.028 0.000 1.083 147 L CA 1.508 56.314 54.840 -0.057 0.000 0.752 147 L CB -0.778 41.268 42.059 -0.022 0.000 0.899 147 L HN 0.363 nan 8.230 nan 0.000 0.433 148 D N 0.400 120.794 120.400 -0.010 0.000 2.088 148 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 148 D C 2.238 178.555 176.300 0.029 0.000 0.992 148 D CA 1.706 55.714 54.000 0.014 0.000 0.831 148 D CB -0.188 40.612 40.800 0.001 0.000 0.973 148 D HN 0.292 nan 8.370 nan 0.000 0.447 149 A N 0.276 123.103 122.820 0.011 0.000 1.903 149 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 149 A C 2.263 179.911 177.584 0.106 0.000 1.191 149 A CA 1.784 53.849 52.037 0.046 0.000 0.638 149 A CB -1.224 17.797 19.000 0.036 0.000 0.823 149 A HN 0.384 nan 8.150 nan 0.000 0.451 150 Y N 0.408 120.715 120.300 0.010 0.000 2.242 150 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 150 Y C 2.247 178.209 175.900 0.104 0.000 1.137 150 Y CA 2.080 60.248 58.100 0.113 0.000 1.181 150 Y CB -0.242 38.294 38.460 0.127 0.000 0.989 150 Y HN 0.478 nan 8.280 nan 0.000 0.527 151 E N -0.299 119.962 120.200 0.101 0.000 2.150 151 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 151 E C 0.779 177.350 176.600 -0.047 0.000 0.985 151 E CA 0.936 57.351 56.400 0.026 0.000 0.814 151 E CB -0.070 29.677 29.700 0.078 0.000 0.752 151 E HN 0.457 nan 8.360 nan 0.000 0.466 152 N N 0.202 118.885 118.700 -0.030 0.000 2.327 152 N HA 0.003 4.743 4.740 -0.000 0.000 0.231 152 N C 0.114 175.594 175.510 -0.050 0.000 1.130 152 N CA 0.724 53.756 53.050 -0.030 0.000 0.845 152 N CB 0.911 39.397 38.487 -0.002 0.000 1.073 152 N HN 0.085 nan 8.380 nan 0.000 0.496 153 K N 0.312 120.644 120.400 -0.114 0.000 3.048 153 K HA -0.279 4.041 4.320 -0.000 0.000 0.274 153 K C 0.193 176.768 176.600 -0.041 0.000 1.098 153 K CA 1.561 57.775 56.287 -0.121 0.000 0.807 153 K CB -2.571 29.871 32.500 -0.097 0.000 1.217 153 K HN 0.460 nan 8.250 nan 0.000 0.477 154 K N 0.803 121.211 120.400 0.013 0.000 2.118 154 K HA 0.412 4.732 4.320 -0.000 0.000 0.267 154 K C -2.085 174.610 176.600 0.158 0.000 0.991 154 K CA -1.643 54.686 56.287 0.071 0.000 0.916 154 K CB 1.602 34.145 32.500 0.071 0.000 1.041 154 K HN 0.308 nan 8.250 nan 0.000 0.455 155 P HA 0.154 nan 4.420 nan 0.000 0.274 155 P C -1.012 176.499 177.300 0.352 0.000 1.237 155 P CA -0.171 63.107 63.100 0.297 0.000 0.793 155 P CB 0.421 32.372 31.700 0.418 0.000 0.977 156 F N 0.195 120.250 119.950 0.174 0.000 2.713 156 F HA 0.680 5.207 4.527 -0.000 0.000 0.311 156 F C -2.045 173.843 175.800 0.147 0.000 1.141 156 F CA -1.380 56.666 58.000 0.076 0.000 0.939 156 F CB 1.025 40.001 39.000 -0.040 0.000 1.325 156 F HN 0.434 nan 8.300 nan 0.000 0.453 157 Y N 1.066 121.345 120.300 -0.035 0.000 2.581 157 Y HA 0.833 5.383 4.550 -0.000 0.000 0.345 157 Y C -1.910 174.013 175.900 0.038 0.000 1.036 157 Y CA -2.206 55.811 58.100 -0.138 0.000 1.042 157 Y CB 1.266 39.697 38.460 -0.048 0.000 1.289 157 Y HN 0.816 nan 8.280 nan 0.000 0.471 158 L N 3.356 124.589 121.223 0.017 0.000 2.325 158 L HA 0.418 4.758 4.340 -0.000 0.000 0.279 158 L C -1.232 175.669 176.870 0.052 0.000 1.054 158 L CA -0.909 53.917 54.840 -0.023 0.000 0.804 158 L CB 1.246 43.304 42.059 -0.002 0.000 1.200 158 L HN 0.764 nan 8.230 nan 0.000 0.436 159 Y N 2.480 122.671 120.300 -0.182 0.000 2.361 159 Y HA 0.578 5.128 4.550 -0.000 0.000 0.328 159 Y C -0.780 175.035 175.900 -0.141 0.000 1.044 159 Y CA -0.815 57.217 58.100 -0.115 0.000 1.085 159 Y CB 1.828 40.216 38.460 -0.120 0.000 1.194 159 Y HN 0.563 nan 8.280 nan 0.000 0.438 160 T N 3.182 117.606 114.554 -0.218 0.000 2.812 160 T HA 0.911 5.261 4.350 -0.000 0.000 0.294 160 T C -0.895 173.717 174.700 -0.146 0.000 1.159 160 T CA -0.113 61.734 62.100 -0.421 0.000 1.008 160 T CB 1.657 70.314 68.868 -0.353 0.000 1.289 160 T HN 1.185 nan 8.240 nan 0.000 0.514 161 G N 0.566 109.283 108.800 -0.139 0.000 2.687 161 G HA2 0.655 4.615 3.960 -0.000 0.000 0.291 161 G HA3 0.655 4.615 3.960 -0.000 0.000 0.291 161 G C -1.937 173.030 174.900 0.111 0.000 1.420 161 G CA -0.815 44.309 45.100 0.040 0.000 0.796 161 G HN 0.708 nan 8.290 nan 0.000 0.485 162 R N -0.709 119.857 120.500 0.110 0.000 2.564 162 R HA 0.609 4.949 4.340 -0.000 0.000 0.284 162 R C -0.191 176.094 176.300 -0.025 0.000 1.031 162 R CA -0.138 56.017 56.100 0.092 0.000 0.904 162 R CB 1.472 31.852 30.300 0.134 0.000 1.199 162 R HN 0.973 nan 8.270 nan 0.000 0.443 163 G N 4.891 113.643 108.800 -0.080 0.000 2.448 163 G HA2 0.303 4.263 3.960 -0.000 0.000 0.309 163 G HA3 0.303 4.263 3.960 -0.000 0.000 0.309 163 G C -2.168 172.686 174.900 -0.076 0.000 1.027 163 G CA -1.313 43.730 45.100 -0.095 0.000 1.104 163 G HN 0.568 nan 8.290 nan 0.000 0.428 164 P HA 0.126 nan 4.420 nan 0.000 0.244 164 P C 0.834 178.204 177.300 0.117 0.000 1.769 164 P CA -0.157 62.953 63.100 0.018 0.000 1.102 164 P CB 0.922 32.655 31.700 0.056 0.000 1.937 165 S N 0.410 116.132 115.700 0.035 0.000 2.453 165 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 165 S C 1.062 175.630 174.600 -0.053 0.000 1.005 165 S CA 0.656 58.908 58.200 0.087 0.000 0.949 165 S CB -0.186 63.057 63.200 0.073 0.000 0.774 165 S HN 0.693 nan 8.310 nan 0.000 0.510 166 S N -0.301 115.201 115.700 -0.330 0.000 2.643 166 S HA 0.278 4.748 4.470 -0.000 0.000 0.266 166 S C -0.350 173.837 174.600 -0.688 0.000 1.130 166 S CA -0.911 56.717 58.200 -0.952 0.000 0.817 166 S CB 0.539 63.413 63.200 -0.544 0.000 1.107 166 S HN 0.064 nan 8.310 nan 0.000 0.471 167 E N 0.378 120.156 120.200 -0.705 0.000 2.347 167 E HA 0.166 4.516 4.350 -0.000 0.000 0.196 167 E C 0.849 177.327 176.600 -0.203 0.000 1.008 167 E CA 0.877 57.101 56.400 -0.295 0.000 0.852 167 E CB -0.087 29.509 29.700 -0.174 0.000 0.783 167 E HN 0.715 nan 8.360 nan 0.000 0.505 168 A N 1.613 124.292 122.820 -0.234 0.000 2.302 168 A HA 0.430 4.750 4.320 -0.000 0.000 0.295 168 A C -0.201 177.401 177.584 0.030 0.000 1.235 168 A CA -0.052 51.893 52.037 -0.152 0.000 0.876 168 A CB 0.058 18.852 19.000 -0.344 0.000 1.133 168 A HN 0.047 nan 8.150 nan 0.000 0.533 169 M N 3.577 123.257 119.600 0.135 0.000 2.465 169 M HA 0.392 4.872 4.480 -0.000 0.000 0.316 169 M C -0.041 176.440 176.300 0.302 0.000 1.121 169 M CA -0.522 54.901 55.300 0.204 0.000 0.934 169 M CB 2.123 34.745 32.600 0.036 0.000 1.692 169 M HN 0.947 nan 8.290 nan 0.000 0.444 170 H N 0.137 119.357 119.070 0.249 0.000 2.630 170 H HA 0.421 4.977 4.556 -0.000 0.000 0.343 170 H C 0.871 176.045 175.328 -0.256 0.000 1.232 170 H CA -1.039 54.904 56.048 -0.174 0.000 1.294 170 H CB 1.130 30.584 29.762 -0.514 0.000 1.746 170 H HN 0.599 nan 8.280 nan 0.000 0.593 171 V N -1.170 118.656 119.914 -0.146 0.000 2.568 171 V HA -0.103 4.017 4.120 -0.000 0.000 0.253 171 V C 2.164 177.989 176.094 -0.447 0.000 1.072 171 V CA 1.850 63.956 62.300 -0.323 0.000 1.084 171 V CB -1.374 30.156 31.823 -0.488 0.000 0.676 171 V HN 0.920 nan 8.190 nan 0.000 0.469 172 G N -0.233 108.343 108.800 -0.373 0.000 2.440 172 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 172 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 172 G C 1.255 176.126 174.900 -0.048 0.000 1.154 172 G CA 1.224 46.106 45.100 -0.364 0.000 0.767 172 G HN 0.698 nan 8.290 nan 0.000 0.552 173 H N 0.070 119.210 119.070 0.117 0.000 2.422 173 H HA 0.034 4.590 4.556 -0.000 0.000 0.298 173 H C 2.489 177.953 175.328 0.226 0.000 1.098 173 H CA 0.803 56.898 56.048 0.079 0.000 1.315 173 H CB -0.043 29.670 29.762 -0.081 0.000 1.382 173 H HN 0.243 nan 8.280 nan 0.000 0.523 174 L N 0.239 121.620 121.223 0.262 0.000 2.275 174 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 174 L C 1.778 178.889 176.870 0.402 0.000 1.119 174 L CA 0.007 55.054 54.840 0.345 0.000 0.790 174 L CB -0.254 41.926 42.059 0.201 0.000 0.919 174 L HN 0.338 nan 8.230 nan 0.000 0.443 175 I N 0.998 121.725 120.570 0.262 0.000 2.068 175 I HA -0.224 3.946 4.170 -0.000 0.000 0.238 175 I C 0.215 176.603 176.117 0.451 0.000 1.046 175 I CA 1.994 63.472 61.300 0.297 0.000 1.306 175 I CB -2.733 35.296 38.000 0.048 0.000 1.023 175 I HN 0.206 nan 8.210 nan 0.000 0.399 176 P HA -0.201 nan 4.420 nan 0.000 0.215 176 P C 2.048 179.482 177.300 0.224 0.000 1.153 176 P CA 1.817 65.100 63.100 0.305 0.000 0.853 176 P CB -0.278 31.429 31.700 0.011 0.000 0.788 177 F N -0.191 119.976 119.950 0.362 0.000 2.186 177 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 177 F C 2.662 178.688 175.800 0.375 0.000 1.090 177 F CA 0.997 59.247 58.000 0.415 0.000 1.307 177 F CB -1.237 37.989 39.000 0.376 0.000 1.019 177 F HN -0.216 nan 8.300 nan 0.000 0.489 178 I N -1.379 119.491 120.570 0.500 0.000 2.286 178 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 178 I C 2.349 178.608 176.117 0.235 0.000 1.115 178 I CA 1.214 62.715 61.300 0.336 0.000 1.392 178 I CB -0.429 37.825 38.000 0.423 0.000 1.065 178 I HN 0.067 nan 8.210 nan 0.000 0.418 179 F N 1.594 121.626 119.950 0.136 0.000 2.163 179 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 179 F C 2.575 178.378 175.800 0.005 0.000 1.094 179 F CA 1.633 59.561 58.000 -0.121 0.000 1.290 179 F CB -0.667 38.254 39.000 -0.132 0.000 1.017 179 F HN -0.077 nan 8.300 nan 0.000 0.483 180 T N 0.620 115.242 114.554 0.113 0.000 2.788 180 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 180 T C 2.147 176.989 174.700 0.237 0.000 1.044 180 T CA 1.344 63.501 62.100 0.094 0.000 1.139 180 T CB -0.255 68.732 68.868 0.198 0.000 0.867 180 T HN 0.074 nan 8.240 nan 0.000 0.454 181 K N -0.078 120.511 120.400 0.315 0.000 2.097 181 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 181 K C 2.112 178.737 176.600 0.042 0.000 1.049 181 K CA 1.099 57.449 56.287 0.105 0.000 0.933 181 K CB -0.396 31.863 32.500 -0.403 0.000 0.717 181 K HN 0.512 nan 8.250 nan 0.000 0.442 182 W N 1.783 122.977 121.300 -0.176 0.000 2.381 182 W HA -0.127 4.533 4.660 -0.000 0.000 0.301 182 W C 1.789 178.163 176.519 -0.242 0.000 1.205 182 W CA 1.215 58.436 57.345 -0.206 0.000 1.285 182 W CB -0.422 28.872 29.460 -0.276 0.000 1.133 182 W HN -0.026 nan 8.180 nan 0.000 0.521 183 L N 0.437 121.466 121.223 -0.323 0.000 2.012 183 L HA -0.312 4.028 4.340 -0.000 0.000 0.210 183 L C 2.768 179.534 176.870 -0.173 0.000 1.073 183 L CA 2.222 56.857 54.840 -0.341 0.000 0.748 183 L CB -1.172 40.751 42.059 -0.227 0.000 0.891 183 L HN 0.176 nan 8.230 nan 0.000 0.431 184 Q N -0.176 119.580 119.800 -0.074 0.000 2.124 184 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 184 Q C 1.604 177.554 176.000 -0.085 0.000 0.977 184 Q CA 1.830 57.627 55.803 -0.011 0.000 0.850 184 Q CB 0.080 28.894 28.738 0.126 0.000 0.901 184 Q HN 0.451 nan 8.270 nan 0.000 0.429 185 D N -0.089 120.208 120.400 -0.173 0.000 2.123 185 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 185 D C 1.894 177.996 176.300 -0.330 0.000 0.976 185 D CA 0.994 54.875 54.000 -0.199 0.000 0.831 185 D CB -0.161 40.535 40.800 -0.174 0.000 0.974 185 D HN 0.179 nan 8.370 nan 0.000 0.469 186 V N -0.210 119.320 119.914 -0.640 0.000 2.453 186 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 186 V C 1.593 177.261 176.094 -0.710 0.000 1.048 186 V CA 1.413 63.221 62.300 -0.820 0.000 1.049 186 V CB -0.280 30.646 31.823 -1.493 0.000 0.672 186 V HN 0.006 nan 8.190 nan 0.000 0.457 187 F N 0.059 119.771 119.950 -0.397 0.000 2.714 187 F HA 0.336 4.863 4.527 -0.000 0.000 0.294 187 F C 1.296 177.040 175.800 -0.092 0.000 1.120 187 F CA 0.423 58.237 58.000 -0.309 0.000 1.398 187 F CB -0.408 38.420 39.000 -0.286 0.000 1.120 187 F HN 0.321 nan 8.300 nan 0.000 0.589 188 N N 0.719 119.430 118.700 0.018 0.000 2.727 188 N HA -0.167 4.573 4.740 -0.000 0.000 0.251 188 N C -0.918 174.604 175.510 0.020 0.000 1.040 188 N CA 0.714 53.776 53.050 0.019 0.000 0.712 188 N CB -1.101 37.408 38.487 0.037 0.000 0.912 188 N HN 0.156 nan 8.380 nan 0.000 0.545 189 V N -2.054 117.832 119.914 -0.048 0.000 2.960 189 V HA 0.890 5.010 4.120 -0.000 0.000 0.315 189 V C -2.068 174.017 176.094 -0.016 0.000 1.087 189 V CA -1.884 60.352 62.300 -0.107 0.000 0.982 189 V CB 2.038 33.538 31.823 -0.538 0.000 1.039 189 V HN 0.124 nan 8.190 nan 0.000 0.437 190 P HA 0.311 nan 4.420 nan 0.000 0.269 190 P C -1.069 176.277 177.300 0.077 0.000 1.209 190 P CA -0.039 63.108 63.100 0.078 0.000 0.776 190 P CB 1.420 33.171 31.700 0.086 0.000 0.876 191 L N 3.554 124.807 121.223 0.050 0.000 2.386 191 L HA 0.519 4.859 4.340 -0.000 0.000 0.271 191 L C -1.249 175.632 176.870 0.018 0.000 0.993 191 L CA -0.780 54.085 54.840 0.042 0.000 0.819 191 L CB 2.207 44.251 42.059 -0.026 0.000 1.294 191 L HN 0.084 nan 8.230 nan 0.000 0.414 192 V N 6.546 126.501 119.914 0.067 0.000 2.409 192 V HA 0.513 4.633 4.120 -0.000 0.000 0.291 192 V C -0.250 175.946 176.094 0.170 0.000 1.020 192 V CA -0.279 62.043 62.300 0.036 0.000 0.848 192 V CB 1.633 33.352 31.823 -0.174 0.000 0.990 192 V HN 0.636 nan 8.190 nan 0.000 0.430 193 I N 5.172 125.777 120.570 0.058 0.000 2.382 193 I HA 0.392 4.562 4.170 -0.000 0.000 0.285 193 I C 0.009 175.919 176.117 -0.345 0.000 1.007 193 I CA -0.321 60.962 61.300 -0.027 0.000 1.142 193 I CB 1.623 39.558 38.000 -0.107 0.000 1.289 193 I HN 0.592 nan 8.210 nan 0.000 0.453 194 Q N 7.021 126.647 119.800 -0.290 0.000 2.288 194 Q HA 0.347 4.687 4.340 -0.000 0.000 0.258 194 Q C -0.976 174.761 176.000 -0.439 0.000 0.957 194 Q CA -0.510 54.797 55.803 -0.827 0.000 0.919 194 Q CB 0.968 29.647 28.738 -0.098 0.000 1.185 194 Q HN 0.482 nan 8.270 nan 0.000 0.408 195 M N 4.114 123.387 119.600 -0.545 0.000 2.103 195 M HA 0.146 4.626 4.480 -0.000 0.000 0.350 195 M C -0.109 176.143 176.300 -0.080 0.000 1.100 195 M CA -0.382 54.780 55.300 -0.230 0.000 1.042 195 M CB 0.457 32.922 32.600 -0.225 0.000 1.368 195 M HN 0.608 nan 8.290 nan 0.000 0.404 196 T N -1.690 112.878 114.554 0.023 0.000 4.492 196 T HA 0.062 4.412 4.350 -0.000 0.000 0.222 196 T C 0.743 175.529 174.700 0.144 0.000 0.836 196 T CA -0.523 61.669 62.100 0.153 0.000 0.900 196 T CB -0.901 68.090 68.868 0.205 0.000 1.399 196 T HN 0.514 nan 8.240 nan 0.000 0.877 197 D N 1.703 122.189 120.400 0.144 0.000 2.178 197 D HA -0.214 4.426 4.640 -0.000 0.000 0.201 197 D C 1.388 177.818 176.300 0.216 0.000 0.980 197 D CA 1.306 55.405 54.000 0.164 0.000 0.842 197 D CB -0.261 40.638 40.800 0.164 0.000 0.948 197 D HN 0.608 nan 8.370 nan 0.000 0.472 198 D N 0.863 121.409 120.400 0.244 0.000 2.117 198 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 198 D C 1.881 178.361 176.300 0.300 0.000 0.982 198 D CA 1.115 55.287 54.000 0.287 0.000 0.828 198 D CB -0.819 40.175 40.800 0.323 0.000 0.967 198 D HN 0.433 nan 8.370 nan 0.000 0.464 199 E N 0.592 120.896 120.200 0.173 0.000 2.049 199 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 199 E C 1.653 178.384 176.600 0.219 0.000 1.007 199 E CA 1.141 57.473 56.400 -0.113 0.000 0.809 199 E CB 0.144 29.518 29.700 -0.543 0.000 0.749 199 E HN -0.003 nan 8.360 nan 0.000 0.450 200 K N -0.008 120.519 120.400 0.211 0.000 2.211 200 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 200 K C 1.922 178.695 176.600 0.289 0.000 1.050 200 K CA 0.896 57.350 56.287 0.278 0.000 0.945 200 K CB -0.669 31.969 32.500 0.230 0.000 0.732 200 K HN 0.362 nan 8.250 nan 0.000 0.451 201 Y N 1.179 121.578 120.300 0.166 0.000 2.200 201 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 201 Y C 1.762 177.727 175.900 0.108 0.000 1.137 201 Y CA 1.089 59.262 58.100 0.121 0.000 1.163 201 Y CB -0.108 38.409 38.460 0.096 0.000 0.988 201 Y HN -0.166 nan 8.280 nan 0.000 0.518 202 L N -0.960 120.335 121.223 0.120 0.000 2.093 202 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 202 L C 2.297 179.065 176.870 -0.170 0.000 1.085 202 L CA 1.436 56.234 54.840 -0.070 0.000 0.755 202 L CB -1.678 40.392 42.059 0.018 0.000 0.904 202 L HN 0.512 nan 8.230 nan 0.000 0.435 203 W N 0.249 121.492 121.300 -0.095 0.000 2.525 203 W HA 0.017 4.677 4.660 -0.000 0.000 0.288 203 W C 1.138 177.597 176.519 -0.100 0.000 1.200 203 W CA 0.076 57.346 57.345 -0.126 0.000 1.349 203 W CB 0.407 29.789 29.460 -0.130 0.000 1.102 203 W HN 0.064 nan 8.180 nan 0.000 0.558 204 K N 0.470 120.979 120.400 0.181 0.000 2.168 204 K HA 0.100 4.420 4.320 -0.000 0.000 0.239 204 K C -0.732 175.876 176.600 0.013 0.000 0.999 204 K CA -0.631 55.723 56.287 0.113 0.000 0.900 204 K CB 0.860 33.466 32.500 0.175 0.000 1.111 204 K HN -0.404 nan 8.250 nan 0.000 0.452 205 D N 2.051 122.466 120.400 0.026 0.000 2.517 205 D HA 0.189 4.829 4.640 -0.000 0.000 0.220 205 D C -1.048 175.275 176.300 0.039 0.000 1.158 205 D CA 0.030 54.026 54.000 -0.006 0.000 0.992 205 D CB -0.384 40.421 40.800 0.007 0.000 1.058 205 D HN 0.254 nan 8.370 nan 0.000 0.516 206 L N 1.018 122.259 121.223 0.029 0.000 2.333 206 L HA 0.491 4.831 4.340 -0.000 0.000 0.263 206 L C 0.573 177.539 176.870 0.159 0.000 1.014 206 L CA -1.067 53.838 54.840 0.108 0.000 0.820 206 L CB 2.217 44.377 42.059 0.169 0.000 1.352 206 L HN 0.022 nan 8.230 nan 0.000 0.421 207 T N 0.118 114.762 114.554 0.150 0.000 2.934 207 T HA 0.381 4.731 4.350 -0.000 0.000 0.283 207 T C 1.226 176.029 174.700 0.172 0.000 1.005 207 T CA -0.402 61.804 62.100 0.176 0.000 1.041 207 T CB 0.934 69.847 68.868 0.076 0.000 1.042 207 T HN 0.435 nan 8.240 nan 0.000 0.505 208 L N 1.784 123.063 121.223 0.094 0.000 2.042 208 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 208 L C 2.199 179.066 176.870 -0.006 0.000 1.076 208 L CA 1.321 56.124 54.840 -0.062 0.000 0.749 208 L CB -0.276 41.651 42.059 -0.219 0.000 0.893 208 L HN 0.665 nan 8.230 nan 0.000 0.432 209 D N -0.438 119.959 120.400 -0.005 0.000 2.117 209 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 209 D C 2.292 178.555 176.300 -0.062 0.000 0.987 209 D CA 1.082 55.092 54.000 0.017 0.000 0.829 209 D CB -0.122 40.683 40.800 0.008 0.000 0.961 209 D HN 0.420 nan 8.370 nan 0.000 0.460 210 Q N 0.587 120.290 119.800 -0.162 0.000 1.993 210 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 210 Q C 2.333 177.853 176.000 -0.800 0.000 0.984 210 Q CA 1.525 57.023 55.803 -0.509 0.000 0.837 210 Q CB -0.232 28.276 28.738 -0.385 0.000 0.902 210 Q HN 0.206 nan 8.270 nan 0.000 0.423 211 A N 0.722 123.337 122.820 -0.342 0.000 1.884 211 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 211 A C 2.006 179.551 177.584 -0.064 0.000 1.197 211 A CA 1.939 53.906 52.037 -0.116 0.000 0.637 211 A CB -1.199 17.873 19.000 0.120 0.000 0.827 211 A HN 0.565 nan 8.150 nan 0.000 0.450 212 Y N 1.027 121.255 120.300 -0.120 0.000 2.181 212 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 212 Y C 2.742 178.596 175.900 -0.077 0.000 1.146 212 Y CA 1.593 59.652 58.100 -0.068 0.000 1.164 212 Y CB -0.578 37.847 38.460 -0.058 0.000 0.982 212 Y HN 0.279 nan 8.280 nan 0.000 0.515 213 S N -0.490 115.055 115.700 -0.258 0.000 2.382 213 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 213 S C 1.661 176.181 174.600 -0.133 0.000 1.027 213 S CA 1.378 59.418 58.200 -0.267 0.000 0.991 213 S CB -0.543 62.545 63.200 -0.185 0.000 0.823 213 S HN 0.560 nan 8.310 nan 0.000 0.469 214 Y N 1.452 121.691 120.300 -0.100 0.000 2.293 214 Y HA 0.096 4.646 4.550 -0.000 0.000 0.291 214 Y C 2.563 178.379 175.900 -0.140 0.000 1.137 214 Y CA -0.154 57.889 58.100 -0.094 0.000 1.202 214 Y CB -1.363 37.070 38.460 -0.045 0.000 0.990 214 Y HN 0.250 nan 8.280 nan 0.000 0.537 215 A N -0.214 122.584 122.820 -0.036 0.000 1.902 215 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 215 A C 2.476 179.947 177.584 -0.187 0.000 1.181 215 A CA 1.968 53.936 52.037 -0.114 0.000 0.623 215 A CB -1.112 17.816 19.000 -0.121 0.000 0.818 215 A HN 0.224 nan 8.150 nan 0.000 0.443 216 V N 0.118 119.856 119.914 -0.292 0.000 2.427 216 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 216 V C 2.541 178.543 176.094 -0.154 0.000 1.051 216 V CA 1.978 64.121 62.300 -0.261 0.000 1.048 216 V CB -0.654 30.952 31.823 -0.362 0.000 0.666 216 V HN 0.486 nan 8.190 nan 0.000 0.456 217 E N 0.413 120.550 120.200 -0.105 0.000 2.072 217 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 217 E C 2.044 178.592 176.600 -0.086 0.000 0.982 217 E CA 1.113 57.475 56.400 -0.064 0.000 0.803 217 E CB -0.484 29.215 29.700 -0.002 0.000 0.755 217 E HN 0.706 nan 8.360 nan 0.000 0.453 218 N N 0.751 119.393 118.700 -0.097 0.000 2.223 218 N HA -0.112 4.628 4.740 -0.000 0.000 0.185 218 N C 1.807 177.203 175.510 -0.191 0.000 1.016 218 N CA 0.720 53.687 53.050 -0.139 0.000 0.863 218 N CB -0.011 38.387 38.487 -0.149 0.000 0.983 218 N HN 0.069 nan 8.380 nan 0.000 0.429 219 A N 1.802 124.507 122.820 -0.191 0.000 1.972 219 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 219 A C 2.022 179.460 177.584 -0.243 0.000 1.169 219 A CA 1.286 53.184 52.037 -0.231 0.000 0.635 219 A CB -0.230 18.651 19.000 -0.199 0.000 0.810 219 A HN 0.210 nan 8.150 nan 0.000 0.446 220 K N -0.185 120.105 120.400 -0.184 0.000 2.097 220 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 220 K C 1.392 177.880 176.600 -0.186 0.000 1.049 220 K CA 1.402 57.584 56.287 -0.175 0.000 0.933 220 K CB -0.204 32.227 32.500 -0.115 0.000 0.717 220 K HN 0.498 nan 8.250 nan 0.000 0.442 221 D N 0.877 121.193 120.400 -0.140 0.000 2.144 221 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 221 D C 1.959 178.190 176.300 -0.115 0.000 0.978 221 D CA 1.017 54.982 54.000 -0.058 0.000 0.833 221 D CB 0.032 40.860 40.800 0.047 0.000 0.961 221 D HN 0.199 nan 8.370 nan 0.000 0.470 222 I N 1.027 121.451 120.570 -0.244 0.000 2.202 222 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 222 I C 2.450 178.518 176.117 -0.081 0.000 1.091 222 I CA 0.703 61.839 61.300 -0.274 0.000 1.368 222 I CB -0.107 37.614 38.000 -0.465 0.000 1.058 222 I HN -0.083 nan 8.210 nan 0.000 0.410 223 I N 0.983 121.401 120.570 -0.253 0.000 2.361 223 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 223 I C 2.647 178.637 176.117 -0.211 0.000 1.133 223 I CA 1.140 62.224 61.300 -0.360 0.000 1.413 223 I CB -0.424 37.191 38.000 -0.642 0.000 1.073 223 I HN 0.180 nan 8.210 nan 0.000 0.424 224 A N -0.466 122.215 122.820 -0.232 0.000 2.125 224 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 224 A C 2.217 179.675 177.584 -0.210 0.000 1.156 224 A CA 1.216 53.085 52.037 -0.280 0.000 0.671 224 A CB -0.999 17.663 19.000 -0.563 0.000 0.794 224 A HN 0.570 nan 8.150 nan 0.000 0.459 225 C N -1.405 117.797 119.300 -0.164 0.000 2.539 225 C HA 0.378 4.838 4.460 -0.000 0.000 0.271 225 C C 2.059 176.846 174.990 -0.339 0.000 1.412 225 C CA 0.481 59.380 59.018 -0.198 0.000 1.729 225 C CB -1.252 26.372 27.740 -0.194 0.000 1.739 225 C HN 1.044 nan 8.230 nan 0.000 0.570 226 G N -0.385 108.262 108.800 -0.255 0.000 2.159 226 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.227 226 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.227 226 G C 0.035 174.867 174.900 -0.113 0.000 0.986 226 G CA -0.516 44.482 45.100 -0.169 0.000 0.651 226 G HN 0.456 nan 8.290 nan 0.000 0.523 227 F N 1.519 121.524 119.950 0.092 0.000 2.602 227 F HA 0.269 4.796 4.527 -0.000 0.000 0.367 227 F C 1.127 177.081 175.800 0.258 0.000 1.126 227 F CA 0.146 58.242 58.000 0.160 0.000 1.321 227 F CB 0.482 39.585 39.000 0.171 0.000 1.094 227 F HN 0.024 nan 8.300 nan 0.000 0.594 228 D N 3.784 124.407 120.400 0.372 0.000 2.358 228 D HA -0.029 4.611 4.640 -0.000 0.000 0.258 228 D C 1.097 177.489 176.300 0.154 0.000 1.223 228 D CA 0.213 54.344 54.000 0.217 0.000 0.886 228 D CB 0.619 41.492 40.800 0.121 0.000 1.120 228 D HN 0.620 nan 8.370 nan 0.000 0.482 229 I N 4.007 124.553 120.570 -0.040 0.000 2.530 229 I HA -0.273 3.897 4.170 -0.000 0.000 0.257 229 I C 1.073 176.971 176.117 -0.365 0.000 1.179 229 I CA 0.901 61.820 61.300 -0.636 0.000 1.440 229 I CB 0.165 37.769 38.000 -0.660 0.000 1.087 229 I HN 0.321 nan 8.210 nan 0.000 0.440 230 N N 0.721 119.330 118.700 -0.152 0.000 2.280 230 N HA 0.028 4.768 4.740 -0.000 0.000 0.192 230 N C 0.691 176.171 175.510 -0.050 0.000 1.109 230 N CA 0.442 53.430 53.050 -0.103 0.000 0.855 230 N CB 0.393 38.839 38.487 -0.069 0.000 0.974 230 N HN 0.476 nan 8.380 nan 0.000 0.482 231 K N -0.488 119.907 120.400 -0.008 0.000 2.477 231 K HA 0.103 4.423 4.320 -0.000 0.000 0.208 231 K C 0.128 176.758 176.600 0.049 0.000 1.117 231 K CA 0.039 56.344 56.287 0.030 0.000 1.039 231 K CB 1.449 33.985 32.500 0.061 0.000 0.937 231 K HN -0.074 nan 8.250 nan 0.000 0.570 232 T N -0.902 113.694 114.554 0.071 0.000 2.952 232 T HA 0.462 4.812 4.350 -0.000 0.000 0.305 232 T C -1.904 172.914 174.700 0.197 0.000 1.064 232 T CA -0.688 61.482 62.100 0.117 0.000 1.008 232 T CB 1.065 70.021 68.868 0.148 0.000 1.078 232 T HN 0.058 nan 8.240 nan 0.000 0.459 233 F N 6.121 126.046 119.950 -0.041 0.000 2.402 233 F HA 0.693 5.220 4.527 -0.000 0.000 0.355 233 F C -1.136 174.703 175.800 0.065 0.000 1.123 233 F CA -1.927 56.055 58.000 -0.029 0.000 1.021 233 F CB 0.651 39.533 39.000 -0.197 0.000 1.160 233 F HN 0.569 nan 8.300 nan 0.000 0.451 234 I N 8.400 128.856 120.570 -0.190 0.000 2.321 234 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 234 I C -0.882 174.914 176.117 -0.534 0.000 0.998 234 I CA -0.752 60.357 61.300 -0.318 0.000 1.227 234 I CB 0.780 38.679 38.000 -0.168 0.000 1.368 234 I HN 0.507 nan 8.210 nan 0.000 0.466 235 F N 3.889 123.388 119.950 -0.751 0.000 2.563 235 F HA 0.696 5.223 4.527 -0.000 0.000 0.316 235 F C -0.131 175.537 175.800 -0.220 0.000 1.076 235 F CA -1.237 56.379 58.000 -0.641 0.000 0.921 235 F CB 1.400 39.764 39.000 -1.060 0.000 1.209 235 F HN 0.312 nan 8.300 nan 0.000 0.462 236 S N 1.704 117.435 115.700 0.051 0.000 2.499 236 S HA 0.223 4.693 4.470 -0.000 0.000 0.279 236 S C 0.465 175.229 174.600 0.273 0.000 1.219 236 S CA -0.459 57.810 58.200 0.115 0.000 1.062 236 S CB 0.629 63.995 63.200 0.276 0.000 0.978 236 S HN 0.734 nan 8.310 nan 0.000 0.489 237 D N 3.834 124.375 120.400 0.234 0.000 2.084 237 D HA -0.093 4.547 4.640 -0.000 0.000 0.194 237 D C 1.909 178.377 176.300 0.281 0.000 0.990 237 D CA 1.425 55.629 54.000 0.339 0.000 0.826 237 D CB -0.281 40.742 40.800 0.370 0.000 0.971 237 D HN 0.623 nan 8.370 nan 0.000 0.453 238 L N 0.425 121.781 121.223 0.221 0.000 2.043 238 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 238 L C 2.086 179.013 176.870 0.095 0.000 1.075 238 L CA 1.331 56.249 54.840 0.130 0.000 0.752 238 L CB -0.324 41.782 42.059 0.078 0.000 0.891 238 L HN -0.024 nan 8.230 nan 0.000 0.432 239 D N -1.532 118.960 120.400 0.154 0.000 2.110 239 D HA -0.204 4.436 4.640 -0.000 0.000 0.202 239 D C 1.991 178.410 176.300 0.198 0.000 0.975 239 D CA 0.807 54.892 54.000 0.141 0.000 0.839 239 D CB -0.058 40.877 40.800 0.226 0.000 0.996 239 D HN 0.182 nan 8.370 nan 0.000 0.464 240 Y N 0.373 120.748 120.300 0.126 0.000 2.274 240 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 240 Y C 2.009 177.908 175.900 -0.000 0.000 1.145 240 Y CA 1.064 59.203 58.100 0.064 0.000 1.203 240 Y CB -0.396 38.079 38.460 0.024 0.000 0.984 240 Y HN -0.026 nan 8.280 nan 0.000 0.533 241 M N -0.079 119.520 119.600 -0.000 0.000 2.144 241 M HA -0.105 4.375 4.480 -0.000 0.000 0.260 241 M C 1.915 178.178 176.300 -0.062 0.000 1.067 241 M CA 2.132 57.456 55.300 0.041 0.000 1.095 241 M CB -0.947 31.757 32.600 0.174 0.000 1.365 241 M HN 0.212 nan 8.290 nan 0.000 0.406 242 G N -0.318 108.447 108.800 -0.058 0.000 3.314 242 G HA2 0.311 4.271 3.960 -0.000 0.000 0.238 242 G HA3 0.311 4.271 3.960 -0.000 0.000 0.238 242 G C 0.547 175.398 174.900 -0.082 0.000 1.184 242 G CA 0.273 45.330 45.100 -0.072 0.000 0.806 242 G HN 0.623 nan 8.290 nan 0.000 0.536 243 M N -1.442 118.067 119.600 -0.151 0.000 4.494 243 M HA 0.448 4.928 4.480 -0.000 0.000 0.546 243 M C -0.659 175.488 176.300 -0.256 0.000 2.065 243 M CA -0.481 54.745 55.300 -0.122 0.000 0.552 243 M CB 0.777 33.380 32.600 0.005 0.000 1.463 243 M HN -0.060 nan 8.290 nan 0.000 0.596 244 S N 0.570 116.060 115.700 -0.351 0.000 2.677 244 S HA 0.469 4.939 4.470 -0.000 0.000 0.283 244 S C 0.643 175.151 174.600 -0.154 0.000 1.159 244 S CA 0.008 57.980 58.200 -0.381 0.000 1.001 244 S CB 1.751 64.420 63.200 -0.884 0.000 1.032 244 S HN 0.502 nan 8.310 nan 0.000 0.487 245 S N 3.041 118.693 115.700 -0.081 0.000 2.607 245 S HA 0.203 4.673 4.470 -0.000 0.000 0.224 245 S C 1.229 175.825 174.600 -0.006 0.000 0.969 245 S CA 0.560 58.743 58.200 -0.027 0.000 0.927 245 S CB 0.054 63.245 63.200 -0.016 0.000 0.772 245 S HN 0.955 nan 8.310 nan 0.000 0.533 246 G N -0.466 108.323 108.800 -0.018 0.000 2.797 246 G HA2 0.237 4.197 3.960 -0.000 0.000 0.209 246 G HA3 0.237 4.197 3.960 -0.000 0.000 0.209 246 G C 0.587 175.490 174.900 0.004 0.000 1.080 246 G CA -0.195 44.905 45.100 0.000 0.000 0.897 246 G HN 0.374 nan 8.290 nan 0.000 0.641 247 F N 1.138 120.979 119.950 -0.181 0.000 2.031 247 F HA -0.005 4.522 4.527 -0.000 0.000 0.295 247 F C 2.279 178.066 175.800 -0.023 0.000 1.133 247 F CA 1.545 59.443 58.000 -0.169 0.000 1.188 247 F CB -0.342 38.487 39.000 -0.284 0.000 0.974 247 F HN 0.135 nan 8.300 nan 0.000 0.473 248 Y N 1.369 121.656 120.300 -0.022 0.000 2.207 248 Y HA -0.251 4.300 4.550 -0.000 0.000 0.287 248 Y C 2.346 178.198 175.900 -0.080 0.000 1.156 248 Y CA 2.069 60.132 58.100 -0.062 0.000 1.182 248 Y CB -0.656 37.813 38.460 0.015 0.000 0.979 248 Y HN 0.083 nan 8.280 nan 0.000 0.521 249 K N -0.172 120.137 120.400 -0.151 0.000 2.044 249 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 249 K C 1.846 178.323 176.600 -0.204 0.000 1.049 249 K CA 1.617 57.788 56.287 -0.194 0.000 0.927 249 K CB -0.225 32.245 32.500 -0.051 0.000 0.713 249 K HN 0.340 nan 8.250 nan 0.000 0.443 250 N N 0.453 119.064 118.700 -0.149 0.000 2.188 250 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 250 N C 1.845 177.276 175.510 -0.132 0.000 1.018 250 N CA 0.834 53.844 53.050 -0.066 0.000 0.858 250 N CB -0.336 38.161 38.487 0.017 0.000 0.989 250 N HN -0.056 nan 8.380 nan 0.000 0.426 251 V N 1.058 120.797 119.914 -0.292 0.000 2.324 251 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 251 V C 2.411 178.380 176.094 -0.208 0.000 1.060 251 V CA 1.317 63.465 62.300 -0.252 0.000 1.042 251 V CB -0.481 31.183 31.823 -0.265 0.000 0.650 251 V HN 0.070 nan 8.190 nan 0.000 0.450 252 V N -0.576 119.114 119.914 -0.374 0.000 2.307 252 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 252 V C 2.388 178.413 176.094 -0.115 0.000 1.045 252 V CA 2.016 64.145 62.300 -0.285 0.000 1.024 252 V CB -0.753 30.823 31.823 -0.412 0.000 0.651 252 V HN 0.513 nan 8.190 nan 0.000 0.449 253 K N -0.071 120.279 120.400 -0.085 0.000 2.044 253 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 253 K C 2.036 178.730 176.600 0.157 0.000 1.049 253 K CA 1.899 58.203 56.287 0.028 0.000 0.927 253 K CB -0.391 32.092 32.500 -0.029 0.000 0.713 253 K HN 0.413 nan 8.250 nan 0.000 0.443 254 I N 1.213 121.842 120.570 0.098 0.000 2.252 254 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 254 I C 2.381 178.583 176.117 0.142 0.000 1.102 254 I CA 1.256 62.652 61.300 0.160 0.000 1.385 254 I CB -0.285 37.815 38.000 0.168 0.000 1.064 254 I HN 0.212 nan 8.210 nan 0.000 0.414 255 Q N 0.662 120.504 119.800 0.070 0.000 2.181 255 Q HA -0.269 4.071 4.340 -0.000 0.000 0.205 255 Q C 2.181 178.198 176.000 0.028 0.000 0.980 255 Q CA 1.454 57.292 55.803 0.059 0.000 0.862 255 Q CB -0.199 28.555 28.738 0.026 0.000 0.905 255 Q HN 0.444 nan 8.270 nan 0.000 0.429 256 K N 0.042 120.423 120.400 -0.032 0.000 2.228 256 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 256 K C 0.913 177.329 176.600 -0.306 0.000 1.051 256 K CA 0.763 56.939 56.287 -0.185 0.000 0.960 256 K CB 0.273 32.596 32.500 -0.295 0.000 0.743 256 K HN 0.301 nan 8.250 nan 0.000 0.458 257 H N -0.000 119.086 119.070 0.027 0.000 2.568 257 H HA 0.190 4.746 4.556 -0.000 0.000 0.302 257 H C -0.871 174.497 175.328 0.067 0.000 1.065 257 H CA 0.005 56.074 56.048 0.036 0.000 1.140 257 H CB 0.465 30.238 29.762 0.018 0.000 1.474 257 H HN -0.115 nan 8.280 nan 0.000 0.545 258 V N 1.595 121.590 119.914 0.134 0.000 2.655 258 V HA 0.123 4.243 4.120 -0.000 0.000 0.301 258 V C 0.375 176.557 176.094 0.146 0.000 1.082 258 V CA -0.937 61.455 62.300 0.153 0.000 0.899 258 V CB 2.154 34.093 31.823 0.192 0.000 1.014 258 V HN 0.382 nan 8.190 nan 0.000 0.429 259 T N 0.798 115.437 114.554 0.142 0.000 2.881 259 T HA 0.463 4.813 4.350 -0.000 0.000 0.278 259 T C 0.852 175.696 174.700 0.241 0.000 0.982 259 T CA -0.259 61.940 62.100 0.165 0.000 0.989 259 T CB 1.169 70.112 68.868 0.125 0.000 1.058 259 T HN 0.384 nan 8.240 nan 0.000 0.529 260 F N 1.574 121.591 119.950 0.113 0.000 2.171 260 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 260 F C 2.100 177.990 175.800 0.149 0.000 1.090 260 F CA 1.403 59.492 58.000 0.148 0.000 1.293 260 F CB -0.826 38.241 39.000 0.111 0.000 1.013 260 F HN 0.552 nan 8.300 nan 0.000 0.486 261 N N 0.547 119.249 118.700 0.003 0.000 2.104 261 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 261 N C 1.852 177.303 175.510 -0.098 0.000 1.024 261 N CA 1.693 54.675 53.050 -0.114 0.000 0.853 261 N CB -0.505 37.976 38.487 -0.010 0.000 1.008 261 N HN 0.528 nan 8.380 nan 0.000 0.424 262 Q N 0.325 120.121 119.800 -0.007 0.000 2.061 262 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 262 Q C 2.194 178.192 176.000 -0.004 0.000 0.984 262 Q CA 1.802 57.605 55.803 0.000 0.000 0.846 262 Q CB -0.165 28.607 28.738 0.057 0.000 0.902 262 Q HN 0.407 nan 8.270 nan 0.000 0.421 263 V N -2.259 117.716 119.914 0.101 0.000 2.871 263 V HA -0.053 4.067 4.120 -0.000 0.000 0.256 263 V C 2.173 178.281 176.094 0.024 0.000 1.082 263 V CA 1.786 64.234 62.300 0.246 0.000 1.105 263 V CB -1.159 31.017 31.823 0.590 0.000 0.713 263 V HN 0.263 nan 8.190 nan 0.000 0.473 264 K N 1.400 121.698 120.400 -0.169 0.000 2.103 264 K HA 0.194 4.514 4.320 -0.000 0.000 0.204 264 K C 2.217 178.704 176.600 -0.189 0.000 1.052 264 K CA 1.453 57.587 56.287 -0.255 0.000 0.945 264 K CB -1.476 30.734 32.500 -0.483 0.000 0.722 264 K HN 0.681 nan 8.250 nan 0.000 0.443 265 G N 0.365 109.058 108.800 -0.178 0.000 2.453 265 G HA2 0.014 3.974 3.960 -0.000 0.000 0.215 265 G HA3 0.014 3.974 3.960 -0.000 0.000 0.215 265 G C 1.732 176.487 174.900 -0.242 0.000 1.147 265 G CA 0.805 45.804 45.100 -0.167 0.000 0.802 265 G HN 0.454 nan 8.290 nan 0.000 0.535 266 I N -0.815 119.546 120.570 -0.348 0.000 2.333 266 I HA 0.083 4.253 4.170 -0.000 0.000 0.246 266 I C 1.700 177.299 176.117 -0.865 0.000 1.106 266 I CA 0.891 61.798 61.300 -0.654 0.000 1.411 266 I CB 0.006 37.468 38.000 -0.897 0.000 1.082 266 I HN 0.114 nan 8.210 nan 0.000 0.420 267 F N -0.123 119.569 119.950 -0.429 0.000 2.724 267 F HA 0.387 4.914 4.527 -0.000 0.000 0.306 267 F C 1.528 177.075 175.800 -0.422 0.000 1.100 267 F CA 0.266 57.954 58.000 -0.520 0.000 1.255 267 F CB 0.425 38.863 39.000 -0.937 0.000 1.072 267 F HN 0.057 nan 8.300 nan 0.000 0.589 268 G N 0.840 109.518 108.800 -0.203 0.000 2.171 268 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.238 268 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.238 268 G C -0.055 174.890 174.900 0.076 0.000 1.039 268 G CA -0.592 44.482 45.100 -0.043 0.000 0.759 268 G HN 0.069 nan 8.290 nan 0.000 0.501 269 F N 1.089 121.129 119.950 0.150 0.000 2.403 269 F HA 0.678 5.205 4.527 -0.000 0.000 0.320 269 F C 1.334 177.201 175.800 0.111 0.000 1.176 269 F CA -0.097 58.001 58.000 0.162 0.000 1.206 269 F CB 0.956 40.105 39.000 0.247 0.000 1.235 269 F HN 0.339 nan 8.300 nan 0.000 0.565 270 T N -3.056 111.742 114.554 0.405 0.000 2.864 270 T HA 0.346 4.696 4.350 -0.000 0.000 0.289 270 T C 0.229 175.164 174.700 0.392 0.000 1.082 270 T CA -0.746 61.545 62.100 0.317 0.000 1.009 270 T CB 1.460 70.435 68.868 0.178 0.000 1.234 270 T HN 0.284 nan 8.240 nan 0.000 0.526 271 D N 0.876 121.456 120.400 0.299 0.000 2.218 271 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 271 D C 2.183 178.508 176.300 0.043 0.000 0.976 271 D CA 1.828 55.923 54.000 0.158 0.000 0.853 271 D CB -0.255 40.612 40.800 0.111 0.000 0.939 271 D HN 0.658 nan 8.370 nan 0.000 0.481 272 S N -0.321 115.408 115.700 0.049 0.000 2.522 272 S HA -0.026 4.444 4.470 -0.000 0.000 0.227 272 S C 0.553 175.123 174.600 -0.049 0.000 0.986 272 S CA -0.150 58.047 58.200 -0.006 0.000 0.929 272 S CB 0.082 63.283 63.200 0.001 0.000 0.769 272 S HN -0.019 nan 8.310 nan 0.000 0.529 273 D N 2.479 122.853 120.400 -0.044 0.000 2.362 273 D HA 0.243 4.883 4.640 -0.000 0.000 0.242 273 D C 0.837 177.016 176.300 -0.201 0.000 1.132 273 D CA -0.351 53.559 54.000 -0.150 0.000 0.907 273 D CB 0.991 41.693 40.800 -0.164 0.000 1.195 273 D HN 0.524 nan 8.370 nan 0.000 0.429 274 C N 1.045 120.182 119.300 -0.272 0.000 2.689 274 C HA 0.245 4.705 4.460 -0.000 0.000 0.409 274 C C 2.465 177.312 174.990 -0.238 0.000 1.293 274 C CA -0.869 58.010 59.018 -0.231 0.000 2.136 274 C CB -0.761 26.837 27.740 -0.237 0.000 2.719 274 C HN 0.702 nan 8.230 nan 0.000 0.644 275 I N 0.945 121.415 120.570 -0.166 0.000 2.454 275 I HA 0.078 4.248 4.170 -0.000 0.000 0.254 275 I C 1.989 178.047 176.117 -0.098 0.000 1.156 275 I CA 1.828 63.046 61.300 -0.137 0.000 1.433 275 I CB -1.260 36.685 38.000 -0.091 0.000 1.082 275 I HN 0.832 nan 8.210 nan 0.000 0.432 276 G N 1.811 110.558 108.800 -0.089 0.000 2.418 276 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 276 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 276 G C 1.732 176.619 174.900 -0.022 0.000 1.158 276 G CA 0.739 45.837 45.100 -0.003 0.000 0.771 276 G HN 0.415 nan 8.290 nan 0.000 0.545 277 K N -0.054 120.162 120.400 -0.306 0.000 2.026 277 K HA 0.023 4.343 4.320 -0.000 0.000 0.208 277 K C 2.451 178.786 176.600 -0.442 0.000 1.048 277 K CA 1.038 56.997 56.287 -0.546 0.000 0.929 277 K CB -0.297 31.479 32.500 -1.206 0.000 0.713 277 K HN 0.306 nan 8.250 nan 0.000 0.439 278 I N 1.291 121.566 120.570 -0.491 0.000 2.194 278 I HA -0.309 3.861 4.170 -0.000 0.000 0.246 278 I C 2.365 178.539 176.117 0.096 0.000 1.093 278 I CA 1.665 62.810 61.300 -0.258 0.000 1.355 278 I CB -0.293 37.677 38.000 -0.050 0.000 1.046 278 I HN 0.224 nan 8.210 nan 0.000 0.413 279 S N -0.316 115.452 115.700 0.112 0.000 2.548 279 S HA -0.022 4.448 4.470 -0.000 0.000 0.215 279 S C 1.790 176.538 174.600 0.246 0.000 0.976 279 S CA -0.344 57.966 58.200 0.183 0.000 0.908 279 S CB -0.590 62.694 63.200 0.140 0.000 0.781 279 S HN 0.425 nan 8.310 nan 0.000 0.519 280 F N 4.234 124.307 119.950 0.206 0.000 2.063 280 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 280 F C -1.160 174.823 175.800 0.305 0.000 1.109 280 F CA 1.224 59.404 58.000 0.300 0.000 1.212 280 F CB -1.649 37.633 39.000 0.469 0.000 0.973 280 F HN 0.182 nan 8.300 nan 0.000 0.480 281 P HA -0.297 nan 4.420 nan 0.000 0.219 281 P C 1.532 178.816 177.300 -0.028 0.000 1.151 281 P CA 2.655 65.761 63.100 0.010 0.000 0.850 281 P CB -0.449 31.310 31.700 0.099 0.000 0.784 282 A N -1.022 121.804 122.820 0.011 0.000 1.972 282 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 282 A C 2.055 179.609 177.584 -0.051 0.000 1.169 282 A CA 1.340 53.399 52.037 0.037 0.000 0.635 282 A CB -1.288 17.747 19.000 0.059 0.000 0.810 282 A HN 0.055 nan 8.150 nan 0.000 0.446 283 I N -0.175 120.297 120.570 -0.163 0.000 2.142 283 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 283 I C 2.604 178.709 176.117 -0.019 0.000 1.078 283 I CA 1.997 63.245 61.300 -0.087 0.000 1.343 283 I CB -1.548 36.435 38.000 -0.027 0.000 1.046 283 I HN 0.562 nan 8.210 nan 0.000 0.405 284 Q N 0.663 120.296 119.800 -0.279 0.000 2.224 284 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 284 Q C 2.177 178.345 176.000 0.281 0.000 0.970 284 Q CA 1.548 57.352 55.803 0.002 0.000 0.865 284 Q CB 0.081 28.625 28.738 -0.323 0.000 0.922 284 Q HN 0.486 nan 8.270 nan 0.000 0.445 285 A N 0.324 123.258 122.820 0.189 0.000 1.970 285 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 285 A C 2.261 179.932 177.584 0.145 0.000 1.170 285 A CA 1.076 53.281 52.037 0.280 0.000 0.645 285 A CB -0.772 18.387 19.000 0.265 0.000 0.816 285 A HN 0.511 nan 8.150 nan 0.000 0.447 286 A N 0.811 123.682 122.820 0.083 0.000 1.927 286 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 286 A C 0.086 177.670 177.584 0.000 0.000 1.185 286 A CA 1.949 53.972 52.037 -0.023 0.000 0.639 286 A CB -1.616 17.085 19.000 -0.498 0.000 0.820 286 A HN 0.503 nan 8.150 nan 0.000 0.451 287 P HA 0.016 nan 4.420 nan 0.000 0.239 287 P C 0.765 177.974 177.300 -0.152 0.000 1.184 287 P CA 1.012 64.153 63.100 0.069 0.000 0.760 287 P CB -0.047 31.627 31.700 -0.043 0.000 0.884 288 S N -0.866 114.637 115.700 -0.329 0.000 2.522 288 S HA 0.068 4.538 4.470 -0.000 0.000 0.227 288 S C 0.393 174.720 174.600 -0.455 0.000 0.986 288 S CA 0.448 58.394 58.200 -0.422 0.000 0.929 288 S CB -0.465 62.349 63.200 -0.642 0.000 0.769 288 S HN 0.095 nan 8.310 nan 0.000 0.529 289 F N 1.686 121.710 119.950 0.123 0.000 2.402 289 F HA 0.342 4.869 4.527 -0.000 0.000 0.355 289 F C 1.491 177.287 175.800 -0.007 0.000 1.123 289 F CA -1.673 56.272 58.000 -0.091 0.000 1.021 289 F CB 0.843 39.550 39.000 -0.489 0.000 1.160 289 F HN -0.026 nan 8.300 nan 0.000 0.451 290 S N 1.499 117.266 115.700 0.112 0.000 2.392 290 S HA -0.339 4.131 4.470 -0.000 0.000 0.232 290 S C 1.308 176.014 174.600 0.177 0.000 1.041 290 S CA 1.811 59.976 58.200 -0.057 0.000 1.026 290 S CB -1.084 61.782 63.200 -0.558 0.000 0.845 290 S HN 0.839 nan 8.310 nan 0.000 0.465 291 N N 0.489 119.202 118.700 0.022 0.000 2.575 291 N HA 0.080 4.820 4.740 -0.000 0.000 0.192 291 N C 1.038 176.559 175.510 0.018 0.000 1.200 291 N CA 0.539 53.614 53.050 0.043 0.000 0.897 291 N CB -0.129 38.364 38.487 0.010 0.000 0.990 291 N HN 0.296 nan 8.380 nan 0.000 0.449 292 S N -0.088 115.597 115.700 -0.025 0.000 2.470 292 S HA 0.098 4.568 4.470 -0.000 0.000 0.225 292 S C -0.200 174.158 174.600 -0.404 0.000 1.006 292 S CA 0.350 58.427 58.200 -0.204 0.000 0.934 292 S CB -0.065 62.941 63.200 -0.323 0.000 0.778 292 S HN 0.372 nan 8.310 nan 0.000 0.517 293 F N 1.748 121.777 119.950 0.131 0.000 2.389 293 F HA 0.352 4.879 4.527 -0.000 0.000 0.327 293 F C -1.718 174.022 175.800 -0.100 0.000 1.204 293 F CA -2.338 55.661 58.000 -0.002 0.000 1.209 293 F CB 0.886 39.748 39.000 -0.230 0.000 1.460 293 F HN -0.023 nan 8.300 nan 0.000 0.537 294 P HA -0.249 nan 4.420 nan 0.000 0.216 294 P C 1.000 178.270 177.300 -0.050 0.000 1.150 294 P CA 1.564 64.672 63.100 0.014 0.000 0.837 294 P CB 0.223 31.928 31.700 0.008 0.000 0.786 295 Q N -0.862 118.886 119.800 -0.087 0.000 2.515 295 Q HA 0.024 4.364 4.340 -0.000 0.000 0.212 295 Q C 1.891 177.732 176.000 -0.264 0.000 0.970 295 Q CA 0.853 56.563 55.803 -0.156 0.000 0.941 295 Q CB -0.485 28.147 28.738 -0.178 0.000 0.998 295 Q HN 0.389 nan 8.270 nan 0.000 0.518 296 I N -1.758 118.589 120.570 -0.371 0.000 3.673 296 I HA 0.072 4.242 4.170 -0.000 0.000 0.281 296 I C 0.945 176.634 176.117 -0.712 0.000 1.182 296 I CA 0.289 61.178 61.300 -0.684 0.000 1.391 296 I CB 0.383 37.669 38.000 -1.190 0.000 1.383 296 I HN -0.041 nan 8.210 nan 0.000 0.456 297 F N 1.141 120.985 119.950 -0.177 0.000 2.682 297 F HA 0.352 4.879 4.527 -0.000 0.000 0.308 297 F C 1.271 177.037 175.800 -0.056 0.000 1.093 297 F CA -0.179 57.709 58.000 -0.186 0.000 1.244 297 F CB 0.175 38.999 39.000 -0.293 0.000 1.052 297 F HN -0.056 nan 8.300 nan 0.000 0.573 298 R N 1.783 122.328 120.500 0.075 0.000 2.672 298 R HA -0.272 4.068 4.340 -0.000 0.000 0.268 298 R C 0.465 176.813 176.300 0.080 0.000 0.935 298 R CA 0.972 57.110 56.100 0.063 0.000 0.776 298 R CB -3.141 27.192 30.300 0.056 0.000 1.954 298 R HN 0.633 nan 8.270 nan 0.000 0.523 299 D N -1.653 118.790 120.400 0.072 0.000 2.955 299 D HA -0.209 4.431 4.640 -0.000 0.000 0.205 299 D C 0.121 176.465 176.300 0.072 0.000 1.104 299 D CA 2.111 56.150 54.000 0.066 0.000 1.005 299 D CB -0.231 40.600 40.800 0.052 0.000 1.123 299 D HN 0.933 nan 8.370 nan 0.000 0.407 300 R N 0.248 120.799 120.500 0.084 0.000 2.537 300 R HA 0.205 4.545 4.340 -0.000 0.000 0.280 300 R C 1.515 177.830 176.300 0.025 0.000 1.058 300 R CA 1.088 57.226 56.100 0.063 0.000 1.057 300 R CB 0.377 30.720 30.300 0.072 0.000 0.973 300 R HN 0.174 nan 8.270 nan 0.000 0.438 301 T N -2.794 111.782 114.554 0.037 0.000 3.200 301 T HA 0.027 4.377 4.350 -0.000 0.000 0.284 301 T C 0.449 175.176 174.700 0.046 0.000 1.009 301 T CA -0.337 61.776 62.100 0.023 0.000 0.907 301 T CB 0.118 69.086 68.868 0.166 0.000 1.120 301 T HN 0.666 nan 8.240 nan 0.000 0.534 302 D N 0.583 120.999 120.400 0.027 0.000 2.433 302 D HA 0.120 4.760 4.640 -0.000 0.000 0.211 302 D C 0.197 176.515 176.300 0.029 0.000 1.114 302 D CA -0.418 53.610 54.000 0.048 0.000 0.837 302 D CB -0.085 40.749 40.800 0.056 0.000 0.984 302 D HN 0.350 nan 8.370 nan 0.000 0.505 303 I N 2.514 123.054 120.570 -0.050 0.000 2.587 303 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 303 I C 0.942 177.107 176.117 0.079 0.000 1.134 303 I CA -0.084 61.185 61.300 -0.052 0.000 1.410 303 I CB 0.400 38.160 38.000 -0.400 0.000 1.392 303 I HN -0.128 nan 8.210 nan 0.000 0.545 304 Q N 4.421 124.288 119.800 0.111 0.000 2.315 304 Q HA 0.014 4.354 4.340 -0.000 0.000 0.289 304 Q C -0.510 175.502 176.000 0.020 0.000 1.044 304 Q CA 0.280 56.127 55.803 0.074 0.000 0.920 304 Q CB 1.124 29.894 28.738 0.053 0.000 1.214 304 Q HN 0.805 nan 8.270 nan 0.000 0.392 305 C N 5.240 124.445 119.300 -0.158 0.000 2.379 305 C HA 0.658 5.118 4.460 -0.000 0.000 0.323 305 C C -0.959 173.835 174.990 -0.327 0.000 1.262 305 C CA -0.887 57.828 59.018 -0.505 0.000 1.581 305 C CB 0.286 27.661 27.740 -0.608 0.000 2.221 305 C HN 0.733 nan 8.230 nan 0.000 0.497 306 L N 7.596 128.640 121.223 -0.297 0.000 2.325 306 L HA 0.683 5.023 4.340 -0.000 0.000 0.281 306 L C -0.713 175.995 176.870 -0.270 0.000 1.004 306 L CA -0.187 54.502 54.840 -0.252 0.000 0.823 306 L CB 1.131 43.058 42.059 -0.220 0.000 1.236 306 L HN 0.667 nan 8.230 nan 0.000 0.415 307 I N 8.028 128.397 120.570 -0.335 0.000 2.337 307 I HA 0.365 4.535 4.170 -0.000 0.000 0.285 307 I C -2.211 173.717 176.117 -0.316 0.000 1.041 307 I CA -1.595 59.431 61.300 -0.456 0.000 1.199 307 I CB 1.392 38.901 38.000 -0.818 0.000 1.370 307 I HN 0.465 nan 8.210 nan 0.000 0.470 308 P HA 0.288 nan 4.420 nan 0.000 0.293 308 P C -0.803 176.507 177.300 0.018 0.000 1.300 308 P CA -0.221 62.867 63.100 -0.020 0.000 0.792 308 P CB 1.338 33.026 31.700 -0.021 0.000 0.925 309 C N 0.697 120.100 119.300 0.172 0.000 3.321 309 C HA 0.850 5.310 4.460 -0.000 0.000 0.329 309 C C -0.029 175.026 174.990 0.108 0.000 1.394 309 C CA -1.164 57.925 59.018 0.117 0.000 1.291 309 C CB 1.205 29.012 27.740 0.113 0.000 1.606 309 C HN 0.635 nan 8.230 nan 0.000 0.463 310 A N 1.312 124.151 122.820 0.032 0.000 2.425 310 A HA 0.468 4.788 4.320 -0.000 0.000 0.249 310 A C 1.266 178.826 177.584 -0.041 0.000 1.084 310 A CA -0.358 51.626 52.037 -0.088 0.000 0.781 310 A CB 0.035 19.022 19.000 -0.022 0.000 1.019 310 A HN 1.279 nan 8.150 nan 0.000 0.490 311 I N 1.415 121.856 120.570 -0.215 0.000 2.229 311 I HA -0.240 3.930 4.170 -0.000 0.000 0.250 311 I C 1.909 177.994 176.117 -0.052 0.000 1.096 311 I CA 2.464 63.623 61.300 -0.235 0.000 1.358 311 I CB -0.759 37.026 38.000 -0.358 0.000 1.047 311 I HN 0.898 nan 8.210 nan 0.000 0.422 312 D N -0.476 119.957 120.400 0.056 0.000 2.378 312 D HA -0.201 4.439 4.640 -0.000 0.000 0.222 312 D C 1.587 178.029 176.300 0.237 0.000 0.980 312 D CA 0.622 54.770 54.000 0.247 0.000 0.907 312 D CB -0.333 40.706 40.800 0.398 0.000 0.899 312 D HN 0.367 nan 8.370 nan 0.000 0.527 313 Q N 0.232 120.173 119.800 0.235 0.000 2.408 313 Q HA -0.007 4.333 4.340 -0.000 0.000 0.205 313 Q C 1.228 177.422 176.000 0.323 0.000 0.919 313 Q CA 0.481 56.459 55.803 0.293 0.000 0.932 313 Q CB -0.079 28.822 28.738 0.271 0.000 1.058 313 Q HN 0.397 nan 8.270 nan 0.000 0.517 314 D N 1.166 121.770 120.400 0.340 0.000 2.149 314 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 314 D C -0.902 175.484 176.300 0.145 0.000 1.001 314 D CA 1.554 55.770 54.000 0.360 0.000 0.849 314 D CB -0.372 40.616 40.800 0.313 0.000 0.939 314 D HN 0.186 nan 8.370 nan 0.000 0.449 315 P HA -0.177 nan 4.420 nan 0.000 0.221 315 P C 0.889 178.027 177.300 -0.270 0.000 1.145 315 P CA 1.222 64.134 63.100 -0.313 0.000 0.795 315 P CB -0.273 31.090 31.700 -0.561 0.000 0.775 316 Y N -1.099 119.127 120.300 -0.123 0.000 2.263 316 Y HA -0.044 4.506 4.550 -0.000 0.000 0.292 316 Y C 2.287 178.018 175.900 -0.282 0.000 1.130 316 Y CA 1.259 59.259 58.100 -0.167 0.000 1.179 316 Y CB -1.010 37.072 38.460 -0.630 0.000 0.998 316 Y HN -0.138 nan 8.280 nan 0.000 0.532 317 F N -1.536 118.600 119.950 0.310 0.000 2.754 317 F HA 0.123 4.650 4.527 -0.000 0.000 0.297 317 F C 2.303 178.186 175.800 0.139 0.000 1.122 317 F CA 0.087 58.210 58.000 0.205 0.000 1.400 317 F CB -0.109 38.992 39.000 0.167 0.000 1.117 317 F HN -0.194 nan 8.300 nan 0.000 0.587 318 R N 0.783 121.396 120.500 0.188 0.000 2.090 318 R HA -0.132 4.208 4.340 -0.000 0.000 0.228 318 R C 2.313 178.661 176.300 0.079 0.000 1.110 318 R CA 1.146 57.300 56.100 0.091 0.000 0.973 318 R CB -0.190 30.082 30.300 -0.046 0.000 0.869 318 R HN 0.306 nan 8.270 nan 0.000 0.440 319 M N 0.045 119.686 119.600 0.069 0.000 2.132 319 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 319 M C 1.417 177.831 176.300 0.189 0.000 1.065 319 M CA 1.863 57.225 55.300 0.103 0.000 1.122 319 M CB -0.061 32.616 32.600 0.128 0.000 1.365 319 M HN 0.093 nan 8.290 nan 0.000 0.411 320 T N 0.844 115.553 114.554 0.257 0.000 2.708 320 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 320 T C 1.747 176.630 174.700 0.306 0.000 1.037 320 T CA 1.674 63.970 62.100 0.327 0.000 1.146 320 T CB -0.352 68.756 68.868 0.400 0.000 0.865 320 T HN 0.490 nan 8.240 nan 0.000 0.435 321 R N 0.788 121.435 120.500 0.245 0.000 2.127 321 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 321 R C 2.204 178.599 176.300 0.158 0.000 1.134 321 R CA 1.487 57.703 56.100 0.193 0.000 0.975 321 R CB -0.264 30.123 30.300 0.145 0.000 0.865 321 R HN 0.374 nan 8.270 nan 0.000 0.447 322 D N -0.500 119.983 120.400 0.139 0.000 2.144 322 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 322 D C 1.812 178.172 176.300 0.100 0.000 0.978 322 D CA 1.227 55.287 54.000 0.100 0.000 0.833 322 D CB 0.312 41.160 40.800 0.080 0.000 0.961 322 D HN 0.161 nan 8.370 nan 0.000 0.470 323 V N -2.287 117.712 119.914 0.141 0.000 2.878 323 V HA 0.216 4.336 4.120 -0.000 0.000 0.250 323 V C 2.193 178.316 176.094 0.047 0.000 1.075 323 V CA 0.827 63.184 62.300 0.094 0.000 1.096 323 V CB -0.557 31.355 31.823 0.149 0.000 0.724 323 V HN 0.109 nan 8.190 nan 0.000 0.467 324 A N 2.465 125.400 122.820 0.192 0.000 1.881 324 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 324 A C 0.998 178.581 177.584 -0.002 0.000 1.215 324 A CA 2.760 54.913 52.037 0.193 0.000 0.648 324 A CB -2.260 16.978 19.000 0.397 0.000 0.832 324 A HN 0.649 nan 8.150 nan 0.000 0.455 325 P HA -0.187 nan 4.420 nan 0.000 0.216 325 P C 1.004 178.230 177.300 -0.123 0.000 1.153 325 P CA 1.371 64.448 63.100 -0.037 0.000 0.848 325 P CB -0.336 31.365 31.700 0.001 0.000 0.787 326 R N 0.405 120.819 120.500 -0.143 0.000 2.303 326 R HA -0.030 4.310 4.340 -0.000 0.000 0.225 326 R C 1.999 178.047 176.300 -0.420 0.000 1.114 326 R CA 1.196 57.158 56.100 -0.230 0.000 1.007 326 R CB -0.805 29.373 30.300 -0.204 0.000 0.861 326 R HN 0.421 nan 8.270 nan 0.000 0.471 327 I N -4.662 115.638 120.570 -0.450 0.000 3.833 327 I HA 0.428 4.598 4.170 -0.000 0.000 0.328 327 I C 0.504 176.207 176.117 -0.691 0.000 1.554 327 I CA -0.043 60.898 61.300 -0.598 0.000 1.116 327 I CB 0.938 38.528 38.000 -0.684 0.000 1.182 327 I HN 0.078 nan 8.210 nan 0.000 0.459 328 G N 1.094 109.636 108.800 -0.430 0.000 2.153 328 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.252 328 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.252 328 G C -0.417 174.352 174.900 -0.218 0.000 0.994 328 G CA 0.359 45.264 45.100 -0.324 0.000 0.698 328 G HN 0.467 nan 8.290 nan 0.000 0.521 329 Y N 0.339 120.530 120.300 -0.183 0.000 2.487 329 Y HA 0.616 5.166 4.550 -0.000 0.000 0.337 329 Y C -1.725 174.200 175.900 0.042 0.000 1.076 329 Y CA -3.189 54.834 58.100 -0.129 0.000 1.115 329 Y CB 1.530 39.702 38.460 -0.479 0.000 1.235 329 Y HN -0.024 nan 8.280 nan 0.000 0.468 330 P HA 0.136 nan 4.420 nan 0.000 0.274 330 P C -0.991 176.479 177.300 0.284 0.000 1.231 330 P CA -0.455 62.779 63.100 0.223 0.000 0.790 330 P CB 1.230 33.028 31.700 0.163 0.000 0.951 331 K N 2.640 123.151 120.400 0.185 0.000 2.270 331 K HA 0.278 4.598 4.320 -0.000 0.000 0.276 331 K C -1.830 174.824 176.600 0.090 0.000 1.023 331 K CA -1.447 54.941 56.287 0.168 0.000 0.955 331 K CB -0.045 32.523 32.500 0.112 0.000 0.975 331 K HN 0.446 nan 8.250 nan 0.000 0.471 332 P HA 0.154 nan 4.420 nan 0.000 0.286 332 P C -1.215 176.039 177.300 -0.077 0.000 1.261 332 P CA -0.497 62.565 63.100 -0.063 0.000 0.821 332 P CB 1.384 33.008 31.700 -0.127 0.000 1.013 333 A N 3.118 125.855 122.820 -0.138 0.000 2.286 333 A HA 0.675 4.995 4.320 -0.000 0.000 0.286 333 A C -0.332 177.139 177.584 -0.188 0.000 1.097 333 A CA -0.632 51.322 52.037 -0.138 0.000 0.821 333 A CB 0.210 19.105 19.000 -0.175 0.000 1.076 333 A HN 0.564 nan 8.150 nan 0.000 0.490 334 L N 0.403 121.518 121.223 -0.181 0.000 2.388 334 L HA 0.567 4.907 4.340 -0.000 0.000 0.264 334 L C -1.145 175.534 176.870 -0.318 0.000 0.998 334 L CA -0.414 54.251 54.840 -0.292 0.000 0.817 334 L CB 2.065 43.917 42.059 -0.346 0.000 1.338 334 L HN 0.583 nan 8.230 nan 0.000 0.414 335 L N 2.829 123.871 121.223 -0.302 0.000 2.457 335 L HA 0.435 4.775 4.340 -0.000 0.000 0.266 335 L C -0.972 175.920 176.870 0.038 0.000 0.979 335 L CA -0.671 54.119 54.840 -0.083 0.000 0.857 335 L CB 1.307 43.413 42.059 0.079 0.000 1.213 335 L HN 0.518 nan 8.230 nan 0.000 0.418 336 H N 1.429 120.515 119.070 0.027 0.000 2.487 336 H HA 0.501 5.057 4.556 -0.000 0.000 0.333 336 H C -0.063 174.900 175.328 -0.608 0.000 1.114 336 H CA -0.460 55.443 56.048 -0.242 0.000 1.310 336 H CB 2.012 31.495 29.762 -0.465 0.000 1.462 336 H HN 0.534 nan 8.280 nan 0.000 0.516 337 S N 1.120 116.387 115.700 -0.721 0.000 2.568 337 S HA 0.429 4.899 4.470 -0.000 0.000 0.302 337 S C 0.371 174.633 174.600 -0.564 0.000 1.082 337 S CA -0.840 56.654 58.200 -1.176 0.000 1.009 337 S CB 1.692 63.750 63.200 -1.903 0.000 1.069 337 S HN 0.670 nan 8.310 nan 0.000 0.500 338 T N -0.192 113.971 114.554 -0.651 0.000 2.698 338 T HA 0.500 4.850 4.350 -0.000 0.000 0.295 338 T C -0.277 174.112 174.700 -0.518 0.000 1.007 338 T CA -0.413 61.144 62.100 -0.906 0.000 0.980 338 T CB -0.367 67.757 68.868 -1.239 0.000 1.036 338 T HN 0.443 nan 8.240 nan 0.000 0.526 339 F N 0.198 120.123 119.950 -0.041 0.000 2.384 339 F HA 0.464 4.991 4.527 -0.000 0.000 0.338 339 F C 0.274 176.071 175.800 -0.006 0.000 1.103 339 F CA -1.580 56.430 58.000 0.017 0.000 1.157 339 F CB 0.375 39.405 39.000 0.049 0.000 1.167 339 F HN 0.513 nan 8.300 nan 0.000 0.529 340 F N 5.312 125.235 119.950 -0.045 0.000 2.472 340 F HA 0.373 4.900 4.527 -0.000 0.000 0.364 340 F C -2.178 173.516 175.800 -0.177 0.000 1.090 340 F CA -2.910 54.849 58.000 -0.402 0.000 1.188 340 F CB 0.320 38.979 39.000 -0.568 0.000 1.105 340 F HN 0.259 nan 8.300 nan 0.000 0.536 341 P HA 0.096 nan 4.420 nan 0.000 0.266 341 P C -1.089 176.153 177.300 -0.097 0.000 1.195 341 P CA -0.054 62.929 63.100 -0.195 0.000 0.768 341 P CB 0.519 32.138 31.700 -0.135 0.000 0.838 342 A N 3.094 125.871 122.820 -0.072 0.000 2.371 342 A HA 0.146 4.466 4.320 -0.000 0.000 0.257 342 A C 1.518 179.095 177.584 -0.012 0.000 1.089 342 A CA -0.343 51.660 52.037 -0.057 0.000 0.794 342 A CB -0.474 18.475 19.000 -0.086 0.000 1.029 342 A HN 0.661 nan 8.150 nan 0.000 0.488 343 L N 0.424 121.660 121.223 0.022 0.000 2.089 343 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 343 L C 2.372 179.258 176.870 0.028 0.000 1.079 343 L CA 1.667 56.524 54.840 0.027 0.000 0.758 343 L CB -0.241 41.855 42.059 0.063 0.000 0.891 343 L HN 0.886 nan 8.230 nan 0.000 0.433 344 Q N -0.145 119.668 119.800 0.023 0.000 2.444 344 Q HA 0.246 4.586 4.340 -0.000 0.000 0.206 344 Q C 0.652 176.612 176.000 -0.067 0.000 0.948 344 Q CA 0.830 56.667 55.803 0.056 0.000 0.946 344 Q CB 0.512 29.275 28.738 0.043 0.000 1.027 344 Q HN 0.365 nan 8.270 nan 0.000 0.513 345 G N -0.347 108.380 108.800 -0.121 0.000 2.322 345 G HA2 0.294 4.254 3.960 -0.000 0.000 0.289 345 G HA3 0.294 4.254 3.960 -0.000 0.000 0.289 345 G C -0.248 174.545 174.900 -0.178 0.000 1.687 345 G CA -0.453 44.485 45.100 -0.270 0.000 0.944 345 G HN 0.103 nan 8.290 nan 0.000 0.718 346 A N 0.324 123.051 122.820 -0.156 0.000 2.248 346 A HA 0.137 4.457 4.320 -0.000 0.000 0.210 346 A C 2.055 179.576 177.584 -0.104 0.000 1.174 346 A CA 2.008 53.989 52.037 -0.093 0.000 0.750 346 A CB -0.203 18.769 19.000 -0.045 0.000 0.780 346 A HN 0.692 nan 8.150 nan 0.000 0.478 347 Q N -0.347 119.365 119.800 -0.146 0.000 2.167 347 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 347 Q C 0.386 176.311 176.000 -0.126 0.000 0.970 347 Q CA 1.414 57.136 55.803 -0.134 0.000 0.855 347 Q CB -0.134 28.516 28.738 -0.146 0.000 0.911 347 Q HN 0.509 nan 8.270 nan 0.000 0.438 348 T N 0.357 114.834 114.554 -0.129 0.000 2.924 348 T HA 0.455 4.805 4.350 -0.000 0.000 0.291 348 T C -0.615 173.994 174.700 -0.151 0.000 1.045 348 T CA -1.101 60.912 62.100 -0.145 0.000 1.015 348 T CB 1.656 70.455 68.868 -0.115 0.000 1.103 348 T HN 0.145 nan 8.240 nan 0.000 0.496 349 K N 1.174 121.443 120.400 -0.217 0.000 2.087 349 K HA 0.599 4.919 4.320 -0.000 0.000 0.255 349 K C 0.123 176.641 176.600 -0.136 0.000 0.988 349 K CA -0.863 55.325 56.287 -0.166 0.000 0.915 349 K CB 1.120 33.441 32.500 -0.298 0.000 1.043 349 K HN 0.611 nan 8.250 nan 0.000 0.457 350 M N 2.158 121.678 119.600 -0.132 0.000 2.252 350 M HA 0.004 4.484 4.480 -0.000 0.000 0.348 350 M C -0.896 175.230 176.300 -0.291 0.000 1.334 350 M CA 0.797 55.935 55.300 -0.270 0.000 1.071 350 M CB 0.531 32.888 32.600 -0.404 0.000 1.763 350 M HN 0.780 nan 8.290 nan 0.000 0.452 351 S N 3.229 118.814 115.700 -0.191 0.000 2.572 351 S HA 0.635 5.105 4.470 -0.000 0.000 0.274 351 S C 0.416 175.086 174.600 0.117 0.000 1.150 351 S CA -0.177 58.051 58.200 0.047 0.000 0.944 351 S CB 1.561 64.795 63.200 0.057 0.000 1.071 351 S HN 0.893 nan 8.310 nan 0.000 0.479 352 A N 3.120 126.128 122.820 0.314 0.000 2.024 352 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 352 A C 1.724 179.460 177.584 0.254 0.000 1.164 352 A CA 2.018 54.286 52.037 0.385 0.000 0.643 352 A CB -0.788 18.484 19.000 0.454 0.000 0.806 352 A HN 0.950 nan 8.150 nan 0.000 0.451 353 S N -0.323 115.487 115.700 0.184 0.000 2.795 353 S HA 0.065 4.535 4.470 -0.000 0.000 0.236 353 S C 0.010 174.669 174.600 0.099 0.000 0.973 353 S CA 0.907 59.188 58.200 0.134 0.000 0.982 353 S CB -0.281 62.993 63.200 0.123 0.000 0.786 353 S HN 0.580 nan 8.310 nan 0.000 0.538 354 D N -0.118 120.345 120.400 0.105 0.000 3.171 354 D HA 0.130 4.770 4.640 -0.000 0.000 0.240 354 D C -2.162 174.175 176.300 0.061 0.000 1.432 354 D CA -1.060 52.974 54.000 0.058 0.000 0.892 354 D CB 0.727 41.534 40.800 0.012 0.000 1.499 354 D HN -0.080 nan 8.370 nan 0.000 0.597 355 P HA -0.191 nan 4.420 nan 0.000 0.218 355 P C 0.965 178.305 177.300 0.068 0.000 1.146 355 P CA 1.005 64.265 63.100 0.265 0.000 0.820 355 P CB 0.205 32.118 31.700 0.355 0.000 0.778 356 N N 0.176 118.858 118.700 -0.030 0.000 2.459 356 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 356 N C 1.568 176.943 175.510 -0.224 0.000 1.046 356 N CA 1.332 54.267 53.050 -0.193 0.000 0.904 356 N CB -0.768 37.572 38.487 -0.244 0.000 0.964 356 N HN 0.255 nan 8.380 nan 0.000 0.444 357 S N -0.423 115.193 115.700 -0.140 0.000 2.548 357 S HA 0.090 4.560 4.470 -0.000 0.000 0.215 357 S C 0.676 175.176 174.600 -0.167 0.000 0.976 357 S CA -0.286 57.838 58.200 -0.127 0.000 0.908 357 S CB -0.112 63.026 63.200 -0.104 0.000 0.781 357 S HN 0.407 nan 8.310 nan 0.000 0.519 358 S N 0.914 116.456 115.700 -0.264 0.000 2.599 358 S HA 0.748 5.218 4.470 -0.000 0.000 0.294 358 S C -0.781 173.543 174.600 -0.459 0.000 1.094 358 S CA -0.985 56.945 58.200 -0.450 0.000 0.931 358 S CB 1.162 63.908 63.200 -0.758 0.000 1.093 358 S HN 0.196 nan 8.310 nan 0.000 0.488 359 I N 2.255 122.591 120.570 -0.390 0.000 2.330 359 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 359 I C -0.942 174.993 176.117 -0.303 0.000 1.001 359 I CA -0.427 60.739 61.300 -0.224 0.000 1.193 359 I CB 0.342 38.298 38.000 -0.073 0.000 1.345 359 I HN 0.637 nan 8.210 nan 0.000 0.461 360 F N 4.991 124.950 119.950 0.016 0.000 2.371 360 F HA 0.294 4.821 4.527 -0.000 0.000 0.329 360 F C 1.564 177.334 175.800 -0.050 0.000 1.107 360 F CA -0.591 57.413 58.000 0.007 0.000 1.137 360 F CB 1.023 40.031 39.000 0.013 0.000 1.214 360 F HN 0.322 nan 8.300 nan 0.000 0.536 361 L N 0.689 121.988 121.223 0.127 0.000 2.456 361 L HA -0.106 4.234 4.340 -0.000 0.000 0.224 361 L C 1.749 178.635 176.870 0.026 0.000 1.148 361 L CA 1.159 55.969 54.840 -0.051 0.000 0.825 361 L CB -0.917 41.019 42.059 -0.205 0.000 0.937 361 L HN 0.791 nan 8.230 nan 0.000 0.450 362 T N -5.969 108.637 114.554 0.086 0.000 3.054 362 T HA 0.120 4.470 4.350 -0.000 0.000 0.255 362 T C 0.510 175.248 174.700 0.064 0.000 1.035 362 T CA -0.557 61.576 62.100 0.055 0.000 0.941 362 T CB -0.081 68.794 68.868 0.013 0.000 1.026 362 T HN -0.034 nan 8.240 nan 0.000 0.533 363 D N 4.015 124.480 120.400 0.107 0.000 2.443 363 D HA 0.191 4.831 4.640 -0.000 0.000 0.239 363 D C 0.896 177.231 176.300 0.058 0.000 1.136 363 D CA 0.452 54.513 54.000 0.102 0.000 0.879 363 D CB 1.265 42.142 40.800 0.127 0.000 1.195 363 D HN 0.486 nan 8.370 nan 0.000 0.443 364 T N -1.529 113.056 114.554 0.051 0.000 2.828 364 T HA 0.415 4.765 4.350 -0.000 0.000 0.290 364 T C 1.401 176.121 174.700 0.034 0.000 1.019 364 T CA -0.349 61.773 62.100 0.036 0.000 1.031 364 T CB 1.252 70.140 68.868 0.032 0.000 1.001 364 T HN 0.280 nan 8.240 nan 0.000 0.531 365 A N 1.206 124.041 122.820 0.025 0.000 1.917 365 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 365 A C 2.387 179.987 177.584 0.027 0.000 1.182 365 A CA 1.548 53.598 52.037 0.021 0.000 0.633 365 A CB -0.859 18.151 19.000 0.016 0.000 0.819 365 A HN 0.788 nan 8.150 nan 0.000 0.448 366 K N -0.156 120.261 120.400 0.028 0.000 2.002 366 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 366 K C 2.192 178.816 176.600 0.040 0.000 1.048 366 K CA 2.055 58.360 56.287 0.030 0.000 0.930 366 K CB -0.481 32.036 32.500 0.028 0.000 0.714 366 K HN 0.742 nan 8.250 nan 0.000 0.438 367 Q N -0.054 119.776 119.800 0.050 0.000 2.170 367 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 367 Q C 2.243 178.287 176.000 0.073 0.000 0.976 367 Q CA 1.213 57.057 55.803 0.068 0.000 0.858 367 Q CB -0.113 28.674 28.738 0.081 0.000 0.907 367 Q HN 0.317 nan 8.270 nan 0.000 0.433 368 I N 0.971 121.577 120.570 0.060 0.000 2.142 368 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 368 I C 2.553 178.706 176.117 0.060 0.000 1.078 368 I CA 1.204 62.540 61.300 0.059 0.000 1.343 368 I CB -0.326 37.697 38.000 0.038 0.000 1.046 368 I HN 0.142 nan 8.210 nan 0.000 0.405 369 K N 0.710 121.137 120.400 0.045 0.000 2.044 369 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 369 K C 2.095 178.717 176.600 0.036 0.000 1.049 369 K CA 2.259 58.568 56.287 0.036 0.000 0.927 369 K CB -0.192 32.324 32.500 0.026 0.000 0.713 369 K HN 0.231 nan 8.250 nan 0.000 0.443 370 T N 1.242 115.821 114.554 0.042 0.000 2.746 370 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 370 T C 1.682 176.421 174.700 0.064 0.000 1.039 370 T CA 1.496 63.620 62.100 0.040 0.000 1.142 370 T CB -0.061 68.838 68.868 0.052 0.000 0.866 370 T HN 0.331 nan 8.240 nan 0.000 0.444 371 K N 0.450 120.919 120.400 0.115 0.000 2.097 371 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 371 K C 2.334 179.018 176.600 0.141 0.000 1.050 371 K CA 0.886 57.291 56.287 0.195 0.000 0.938 371 K CB -0.336 32.262 32.500 0.162 0.000 0.718 371 K HN 0.172 nan 8.250 nan 0.000 0.442 372 V N 2.159 122.125 119.914 0.087 0.000 2.270 372 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 372 V C 1.874 177.969 176.094 0.002 0.000 1.043 372 V CA 1.667 63.997 62.300 0.051 0.000 1.014 372 V CB -0.504 31.351 31.823 0.052 0.000 0.645 372 V HN 0.320 nan 8.190 nan 0.000 0.447 373 N N 0.398 119.092 118.700 -0.009 0.000 2.120 373 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 373 N C 1.807 177.264 175.510 -0.087 0.000 1.024 373 N CA 1.440 54.465 53.050 -0.042 0.000 0.852 373 N CB -0.193 38.274 38.487 -0.033 0.000 1.003 373 N HN 0.554 nan 8.380 nan 0.000 0.424 374 K N -0.804 119.515 120.400 -0.136 0.000 2.211 374 K HA 0.089 4.409 4.320 -0.000 0.000 0.201 374 K C 1.164 177.510 176.600 -0.423 0.000 1.052 374 K CA 0.651 56.755 56.287 -0.305 0.000 0.973 374 K CB 0.174 32.416 32.500 -0.430 0.000 0.766 374 K HN 0.306 nan 8.250 nan 0.000 0.466 375 H N -0.239 118.834 119.070 0.006 0.000 2.750 375 H HA 0.268 4.824 4.556 -0.000 0.000 0.263 375 H C 0.241 175.575 175.328 0.009 0.000 0.964 375 H CA -0.052 56.005 56.048 0.015 0.000 1.205 375 H CB 0.425 30.200 29.762 0.022 0.000 1.454 375 H HN 0.033 nan 8.280 nan 0.000 0.503 376 A N 2.118 124.975 122.820 0.062 0.000 2.515 376 A HA 0.062 4.382 4.320 -0.000 0.000 0.263 376 A C -0.249 177.338 177.584 0.004 0.000 1.096 376 A CA -0.164 51.864 52.037 -0.016 0.000 0.769 376 A CB -1.080 17.861 19.000 -0.100 0.000 1.040 376 A HN 0.261 nan 8.150 nan 0.000 0.505 377 F N 3.701 123.602 119.950 -0.081 0.000 2.607 377 F HA 0.274 4.801 4.527 -0.000 0.000 0.374 377 F C 0.883 176.656 175.800 -0.045 0.000 1.104 377 F CA 1.121 59.090 58.000 -0.052 0.000 1.296 377 F CB 0.660 39.630 39.000 -0.050 0.000 1.085 377 F HN 0.470 nan 8.300 nan 0.000 0.584 378 S N 3.673 118.861 115.700 -0.853 0.000 2.475 378 S HA 0.546 5.016 4.470 -0.000 0.000 0.298 378 S C 0.709 174.986 174.600 -0.538 0.000 1.119 378 S CA -0.158 57.745 58.200 -0.495 0.000 1.085 378 S CB 1.191 64.206 63.200 -0.309 0.000 1.028 378 S HN 0.963 nan 8.310 nan 0.000 0.489 379 G N 2.977 111.743 108.800 -0.057 0.000 3.088 379 G HA2 0.383 4.343 3.960 -0.000 0.000 0.217 379 G HA3 0.383 4.343 3.960 -0.000 0.000 0.217 379 G C 0.607 175.559 174.900 0.086 0.000 1.159 379 G CA 0.045 45.194 45.100 0.081 0.000 0.760 379 G HN 0.886 nan 8.290 nan 0.000 0.550 380 G N -0.073 108.777 108.800 0.085 0.000 2.588 380 G HA2 0.471 4.431 3.960 -0.000 0.000 0.281 380 G HA3 0.471 4.431 3.960 -0.000 0.000 0.281 380 G C -0.078 174.849 174.900 0.046 0.000 1.236 380 G CA -0.698 44.440 45.100 0.062 0.000 0.969 380 G HN 0.064 nan 8.290 nan 0.000 0.504 381 R N -0.453 120.169 120.500 0.204 0.000 2.615 381 R HA 0.179 4.519 4.340 -0.000 0.000 0.270 381 R C 0.910 177.219 176.300 0.016 0.000 1.081 381 R CA -0.755 55.401 56.100 0.093 0.000 1.154 381 R CB 0.549 30.942 30.300 0.155 0.000 1.063 381 R HN 0.502 nan 8.270 nan 0.000 0.519 382 D N 0.173 120.571 120.400 -0.003 0.000 2.144 382 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 382 D C 0.555 176.846 176.300 -0.014 0.000 0.984 382 D CA 1.594 55.581 54.000 -0.023 0.000 0.834 382 D CB 0.108 40.897 40.800 -0.019 0.000 0.955 382 D HN 0.614 nan 8.370 nan 0.000 0.465 383 T N -2.061 112.503 114.554 0.016 0.000 2.912 383 T HA 0.444 4.794 4.350 -0.000 0.000 0.288 383 T C 1.648 176.371 174.700 0.039 0.000 1.030 383 T CA -0.930 61.180 62.100 0.017 0.000 1.020 383 T CB 1.820 70.704 68.868 0.026 0.000 1.056 383 T HN 0.083 nan 8.240 nan 0.000 0.480 384 I N -0.573 120.009 120.570 0.020 0.000 2.361 384 I HA -0.068 4.102 4.170 -0.000 0.000 0.251 384 I C 2.241 178.396 176.117 0.064 0.000 1.133 384 I CA 1.445 62.769 61.300 0.040 0.000 1.413 384 I CB -0.466 37.540 38.000 0.010 0.000 1.073 384 I HN 0.876 nan 8.210 nan 0.000 0.424 385 E N 1.813 122.037 120.200 0.040 0.000 2.051 385 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 385 E C 2.072 178.692 176.600 0.034 0.000 0.991 385 E CA 1.716 58.130 56.400 0.022 0.000 0.799 385 E CB -0.112 29.597 29.700 0.016 0.000 0.748 385 E HN 0.661 nan 8.360 nan 0.000 0.449 386 E N -0.913 119.346 120.200 0.099 0.000 2.150 386 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 386 E C 1.987 178.702 176.600 0.190 0.000 0.985 386 E CA 1.003 57.530 56.400 0.212 0.000 0.814 386 E CB -0.124 29.720 29.700 0.239 0.000 0.752 386 E HN 0.375 nan 8.360 nan 0.000 0.466 387 H N 0.704 119.788 119.070 0.023 0.000 2.357 387 H HA 0.006 4.562 4.556 -0.000 0.000 0.301 387 H C 1.987 177.268 175.328 -0.077 0.000 1.082 387 H CA 1.340 57.363 56.048 -0.041 0.000 1.342 387 H CB 0.323 30.037 29.762 -0.080 0.000 1.389 387 H HN -0.112 nan 8.280 nan 0.000 0.511 388 R N 0.289 120.769 120.500 -0.033 0.000 2.081 388 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 388 R C 2.378 178.554 176.300 -0.206 0.000 1.131 388 R CA 1.539 57.575 56.100 -0.107 0.000 0.960 388 R CB -0.677 29.588 30.300 -0.058 0.000 0.856 388 R HN 0.575 nan 8.270 nan 0.000 0.436 389 Q N -0.673 118.965 119.800 -0.269 0.000 2.049 389 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 389 Q C 1.237 176.834 176.000 -0.671 0.000 0.971 389 Q CA 1.463 56.945 55.803 -0.534 0.000 0.833 389 Q CB 0.108 28.369 28.738 -0.793 0.000 0.896 389 Q HN 0.290 nan 8.270 nan 0.000 0.434 390 F N -0.631 119.230 119.950 -0.148 0.000 2.717 390 F HA 0.367 4.894 4.527 -0.000 0.000 0.295 390 F C 1.080 176.731 175.800 -0.248 0.000 1.117 390 F CA 0.329 58.233 58.000 -0.161 0.000 1.361 390 F CB 0.652 39.579 39.000 -0.121 0.000 1.112 390 F HN 0.214 nan 8.300 nan 0.000 0.594 391 G N 0.397 109.032 108.800 -0.275 0.000 2.758 391 G HA2 0.138 4.098 3.960 -0.000 0.000 0.686 391 G HA3 0.138 4.098 3.960 -0.000 0.000 0.686 391 G C 0.002 174.564 174.900 -0.563 0.000 1.389 391 G CA -0.823 43.952 45.100 -0.541 0.000 0.845 391 G HN 0.593 nan 8.290 nan 0.000 0.572 392 G N -0.846 107.502 108.800 -0.753 0.000 2.502 392 G HA2 0.572 4.532 3.960 -0.000 0.000 0.305 392 G HA3 0.572 4.532 3.960 -0.000 0.000 0.305 392 G C -0.009 174.758 174.900 -0.222 0.000 1.190 392 G CA 0.025 44.822 45.100 -0.504 0.000 0.933 392 G HN 0.970 nan 8.290 nan 0.000 0.503 393 N N 0.130 118.815 118.700 -0.026 0.000 2.546 393 N HA 0.160 4.900 4.740 -0.000 0.000 0.238 393 N C 0.960 176.551 175.510 0.136 0.000 0.984 393 N CA -0.837 52.238 53.050 0.043 0.000 0.935 393 N CB 0.720 39.234 38.487 0.046 0.000 1.122 393 N HN 0.306 nan 8.380 nan 0.000 0.510 394 C N 1.932 121.262 119.300 0.051 0.000 2.432 394 C HA -0.055 4.405 4.460 -0.000 0.000 0.280 394 C C 1.759 176.809 174.990 0.100 0.000 1.353 394 C CA 0.336 59.317 59.018 -0.060 0.000 1.766 394 C CB -0.710 26.682 27.740 -0.580 0.000 1.924 394 C HN 0.756 nan 8.230 nan 0.000 0.509 395 D N 0.675 121.126 120.400 0.085 0.000 2.264 395 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 395 D C 1.875 178.248 176.300 0.122 0.000 0.966 395 D CA 1.492 55.555 54.000 0.106 0.000 0.864 395 D CB -0.070 40.767 40.800 0.062 0.000 0.933 395 D HN 0.568 nan 8.370 nan 0.000 0.499 396 V N -2.917 117.091 119.914 0.157 0.000 3.432 396 V HA 0.183 4.303 4.120 -0.000 0.000 0.298 396 V C 0.316 176.594 176.094 0.307 0.000 1.464 396 V CA -0.510 61.908 62.300 0.197 0.000 1.046 396 V CB 0.701 32.664 31.823 0.234 0.000 0.887 396 V HN -0.189 nan 8.190 nan 0.000 0.441 397 D N 1.019 121.567 120.400 0.246 0.000 2.336 397 D HA 0.216 4.856 4.640 -0.000 0.000 0.249 397 D C 1.183 177.553 176.300 0.116 0.000 1.213 397 D CA 0.207 54.327 54.000 0.200 0.000 0.870 397 D CB 2.200 43.100 40.800 0.167 0.000 1.076 397 D HN 0.095 nan 8.370 nan 0.000 0.483 398 V N 3.660 123.604 119.914 0.049 0.000 2.490 398 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 398 V C 2.431 178.262 176.094 -0.438 0.000 1.061 398 V CA 1.429 63.608 62.300 -0.202 0.000 1.064 398 V CB -0.264 31.410 31.823 -0.249 0.000 0.670 398 V HN 0.528 nan 8.190 nan 0.000 0.461 399 S N -0.502 115.029 115.700 -0.281 0.000 2.368 399 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 399 S C 1.758 176.320 174.600 -0.064 0.000 1.029 399 S CA 1.580 59.642 58.200 -0.229 0.000 0.988 399 S CB -0.381 62.729 63.200 -0.150 0.000 0.838 399 S HN 0.619 nan 8.310 nan 0.000 0.462 400 F N 2.086 121.940 119.950 -0.160 0.000 2.146 400 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 400 F C 2.085 177.900 175.800 0.025 0.000 1.096 400 F CA 1.178 59.124 58.000 -0.091 0.000 1.275 400 F CB -0.424 38.504 39.000 -0.120 0.000 1.008 400 F HN 0.105 nan 8.300 nan 0.000 0.480 401 M N -1.124 118.488 119.600 0.020 0.000 2.108 401 M HA -0.288 4.192 4.480 -0.000 0.000 0.261 401 M C 2.025 178.446 176.300 0.202 0.000 1.066 401 M CA 1.628 56.958 55.300 0.050 0.000 1.107 401 M CB -0.691 31.962 32.600 0.088 0.000 1.356 401 M HN 0.146 nan 8.290 nan 0.000 0.406 402 Y N 0.343 120.609 120.300 -0.057 0.000 2.242 402 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 402 Y C 2.157 178.156 175.900 0.165 0.000 1.137 402 Y CA 0.958 59.099 58.100 0.069 0.000 1.181 402 Y CB -1.090 37.460 38.460 0.150 0.000 0.989 402 Y HN 0.206 nan 8.280 nan 0.000 0.527 403 L N -1.045 120.271 121.223 0.156 0.000 2.131 403 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 403 L C 2.251 179.083 176.870 -0.063 0.000 1.092 403 L CA 1.604 56.464 54.840 0.034 0.000 0.759 403 L CB -0.876 41.102 42.059 -0.135 0.000 0.903 403 L HN 0.135 nan 8.230 nan 0.000 0.435 404 T N -0.514 113.918 114.554 -0.203 0.000 2.803 404 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 404 T C 1.478 176.128 174.700 -0.084 0.000 1.052 404 T CA 1.493 63.457 62.100 -0.227 0.000 1.136 404 T CB -0.206 68.475 68.868 -0.312 0.000 0.864 404 T HN 0.154 nan 8.240 nan 0.000 0.467 405 F N -0.672 119.208 119.950 -0.116 0.000 2.317 405 F HA 0.278 4.805 4.527 -0.000 0.000 0.293 405 F C 1.430 177.184 175.800 -0.076 0.000 1.085 405 F CA 0.340 58.246 58.000 -0.157 0.000 1.390 405 F CB -0.023 38.613 39.000 -0.606 0.000 1.077 405 F HN 0.134 nan 8.300 nan 0.000 0.517 406 F N -1.248 118.968 119.950 0.442 0.000 2.717 406 F HA 0.276 4.803 4.527 -0.000 0.000 0.297 406 F C 0.429 176.269 175.800 0.068 0.000 1.113 406 F CA -0.444 57.718 58.000 0.270 0.000 1.319 406 F CB -0.214 38.915 39.000 0.216 0.000 1.097 406 F HN -0.310 nan 8.300 nan 0.000 0.595 407 L N 1.249 122.551 121.223 0.132 0.000 2.295 407 L HA 0.249 4.589 4.340 -0.000 0.000 0.288 407 L C 1.090 177.834 176.870 -0.211 0.000 1.079 407 L CA 0.203 55.037 54.840 -0.011 0.000 0.830 407 L CB 0.297 42.348 42.059 -0.012 0.000 1.200 407 L HN 0.114 nan 8.230 nan 0.000 0.438 408 E N 1.522 121.558 120.200 -0.273 0.000 2.076 408 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 408 E C 0.127 176.558 176.600 -0.281 0.000 0.979 408 E CA 0.475 56.591 56.400 -0.474 0.000 0.807 408 E CB 0.145 29.634 29.700 -0.352 0.000 0.761 408 E HN 0.661 nan 8.360 nan 0.000 0.454 409 D N 1.296 121.604 120.400 -0.152 0.000 2.426 409 D HA -0.090 4.550 4.640 -0.000 0.000 0.261 409 D C 0.139 176.393 176.300 -0.078 0.000 1.245 409 D CA 0.210 54.155 54.000 -0.091 0.000 0.917 409 D CB 0.812 41.583 40.800 -0.049 0.000 1.123 409 D HN -0.064 nan 8.370 nan 0.000 0.508 410 D N 2.851 123.211 120.400 -0.068 0.000 2.144 410 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 410 D C 1.151 177.447 176.300 -0.006 0.000 0.978 410 D CA 0.823 54.800 54.000 -0.039 0.000 0.833 410 D CB 0.308 41.090 40.800 -0.031 0.000 0.961 410 D HN 0.520 nan 8.370 nan 0.000 0.470 411 D N 0.180 120.578 120.400 -0.004 0.000 2.103 411 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 411 D C 1.987 178.302 176.300 0.025 0.000 0.978 411 D CA 0.619 54.627 54.000 0.013 0.000 0.829 411 D CB 0.015 40.820 40.800 0.008 0.000 0.981 411 D HN 0.025 nan 8.370 nan 0.000 0.464 412 K N 0.995 121.405 120.400 0.016 0.000 2.074 412 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 412 K C 2.200 178.832 176.600 0.054 0.000 1.048 412 K CA 0.503 56.807 56.287 0.028 0.000 0.926 412 K CB -0.711 31.797 32.500 0.013 0.000 0.713 412 K HN 0.148 nan 8.250 nan 0.000 0.444 413 L N 1.487 122.738 121.223 0.046 0.000 2.017 413 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 413 L C 2.305 179.283 176.870 0.179 0.000 1.073 413 L CA 2.069 56.962 54.840 0.089 0.000 0.745 413 L CB -0.647 41.422 42.059 0.016 0.000 0.894 413 L HN 0.142 nan 8.230 nan 0.000 0.432 414 E N -0.578 119.695 120.200 0.121 0.000 2.085 414 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 414 E C 2.181 178.841 176.600 0.101 0.000 0.994 414 E CA 1.659 58.129 56.400 0.118 0.000 0.801 414 E CB -0.329 29.413 29.700 0.070 0.000 0.743 414 E HN 0.599 nan 8.360 nan 0.000 0.453 415 Q N 0.397 120.247 119.800 0.083 0.000 2.030 415 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 415 Q C 2.197 178.250 176.000 0.090 0.000 0.986 415 Q CA 2.195 58.039 55.803 0.069 0.000 0.843 415 Q CB -0.501 28.270 28.738 0.056 0.000 0.904 415 Q HN 0.509 nan 8.270 nan 0.000 0.420 416 I N 0.099 120.744 120.570 0.126 0.000 2.208 416 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 416 I C 2.674 178.873 176.117 0.137 0.000 1.097 416 I CA 1.558 62.952 61.300 0.156 0.000 1.363 416 I CB -0.423 37.700 38.000 0.204 0.000 1.051 416 I HN 0.279 nan 8.210 nan 0.000 0.413 417 R N 1.487 122.067 120.500 0.133 0.000 2.070 417 R HA -0.205 4.135 4.340 -0.000 0.000 0.233 417 R C 2.324 178.595 176.300 -0.049 0.000 1.137 417 R CA 1.699 57.725 56.100 -0.124 0.000 0.945 417 R CB -0.100 30.171 30.300 -0.049 0.000 0.845 417 R HN 0.269 nan 8.270 nan 0.000 0.430 418 K N 0.096 120.502 120.400 0.010 0.000 2.009 418 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 418 K C 1.805 178.412 176.600 0.011 0.000 1.049 418 K CA 1.974 58.264 56.287 0.004 0.000 0.929 418 K CB -0.194 32.315 32.500 0.016 0.000 0.714 418 K HN 0.251 nan 8.250 nan 0.000 0.440 419 D N -0.342 120.086 120.400 0.047 0.000 2.144 419 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 419 D C 1.738 178.095 176.300 0.095 0.000 0.984 419 D CA 1.006 55.042 54.000 0.060 0.000 0.834 419 D CB -0.216 40.634 40.800 0.083 0.000 0.955 419 D HN 0.180 nan 8.370 nan 0.000 0.465 420 Y N 1.448 121.732 120.300 -0.026 0.000 2.220 420 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 420 Y C 2.349 178.201 175.900 -0.080 0.000 1.129 420 Y CA 1.423 59.520 58.100 -0.005 0.000 1.161 420 Y CB -0.454 37.979 38.460 -0.045 0.000 0.997 420 Y HN -0.111 nan 8.280 nan 0.000 0.522 421 T N -0.751 113.770 114.554 -0.055 0.000 2.833 421 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 421 T C 1.942 176.535 174.700 -0.178 0.000 1.054 421 T CA 1.656 63.669 62.100 -0.145 0.000 1.135 421 T CB -0.491 68.322 68.868 -0.092 0.000 0.869 421 T HN 0.510 nan 8.240 nan 0.000 0.466 422 S N 0.045 115.663 115.700 -0.136 0.000 2.558 422 S HA 0.364 4.834 4.470 -0.000 0.000 0.217 422 S C 1.864 176.349 174.600 -0.192 0.000 0.975 422 S CA 0.636 58.755 58.200 -0.135 0.000 0.912 422 S CB -0.115 63.038 63.200 -0.078 0.000 0.776 422 S HN 0.677 nan 8.310 nan 0.000 0.526 423 G N 0.689 109.321 108.800 -0.281 0.000 2.176 423 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 423 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 423 G C 1.027 175.873 174.900 -0.090 0.000 0.979 423 G CA 0.134 45.028 45.100 -0.343 0.000 0.641 423 G HN 1.235 nan 8.290 nan 0.000 0.530 424 A N -0.758 122.036 122.820 -0.044 0.000 2.019 424 A HA 0.483 4.803 4.320 -0.000 0.000 0.219 424 A C 1.356 178.981 177.584 0.069 0.000 1.164 424 A CA 1.930 53.973 52.037 0.010 0.000 0.644 424 A CB -0.022 18.983 19.000 0.009 0.000 0.805 424 A HN 1.153 nan 8.150 nan 0.000 0.449 425 M N 0.544 120.223 119.600 0.132 0.000 2.253 425 M HA 0.528 5.008 4.480 -0.000 0.000 0.314 425 M C -1.571 174.927 176.300 0.330 0.000 1.019 425 M CA -0.603 54.824 55.300 0.212 0.000 0.932 425 M CB 1.190 33.941 32.600 0.253 0.000 1.606 425 M HN 0.142 nan 8.290 nan 0.000 0.430 426 L N 2.903 124.247 121.223 0.201 0.000 2.439 426 L HA 0.289 4.629 4.340 -0.000 0.000 0.261 426 L C 1.722 178.623 176.870 0.052 0.000 1.153 426 L CA -0.307 54.547 54.840 0.022 0.000 0.808 426 L CB 1.254 43.303 42.059 -0.017 0.000 1.126 426 L HN 0.890 nan 8.230 nan 0.000 0.460 427 T N -0.584 113.889 114.554 -0.135 0.000 2.803 427 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 427 T C 1.686 176.385 174.700 -0.003 0.000 1.052 427 T CA 1.463 63.617 62.100 0.090 0.000 1.136 427 T CB -0.411 68.448 68.868 -0.016 0.000 0.864 427 T HN 0.813 nan 8.240 nan 0.000 0.467 428 G N 0.740 109.516 108.800 -0.041 0.000 2.442 428 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 428 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 428 G C 1.548 176.446 174.900 -0.004 0.000 1.141 428 G CA 0.860 45.943 45.100 -0.029 0.000 0.763 428 G HN 0.675 nan 8.290 nan 0.000 0.554 429 E N -0.287 119.925 120.200 0.020 0.000 2.107 429 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 429 E C 2.402 179.019 176.600 0.028 0.000 0.982 429 E CA 0.064 56.485 56.400 0.034 0.000 0.809 429 E CB -0.160 29.576 29.700 0.059 0.000 0.756 429 E HN 0.329 nan 8.360 nan 0.000 0.459 430 L N 1.192 122.427 121.223 0.020 0.000 2.017 430 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 430 L C 2.255 179.099 176.870 -0.043 0.000 1.073 430 L CA 1.503 56.310 54.840 -0.054 0.000 0.745 430 L CB -0.089 41.807 42.059 -0.271 0.000 0.894 430 L HN 0.023 nan 8.230 nan 0.000 0.432 431 K N 0.301 120.676 120.400 -0.042 0.000 2.020 431 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 431 K C 2.160 178.760 176.600 -0.001 0.000 1.050 431 K CA 1.557 57.827 56.287 -0.029 0.000 0.929 431 K CB -0.254 32.226 32.500 -0.033 0.000 0.714 431 K HN 0.104 nan 8.250 nan 0.000 0.443 432 K N -0.154 120.249 120.400 0.004 0.000 2.063 432 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 432 K C 1.976 178.590 176.600 0.023 0.000 1.048 432 K CA 1.467 57.763 56.287 0.014 0.000 0.928 432 K CB -0.215 32.294 32.500 0.014 0.000 0.713 432 K HN 0.197 nan 8.250 nan 0.000 0.442 433 A N 1.484 124.319 122.820 0.025 0.000 1.883 433 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 433 A C 2.100 179.712 177.584 0.047 0.000 1.186 433 A CA 1.535 53.593 52.037 0.035 0.000 0.624 433 A CB -0.679 18.345 19.000 0.038 0.000 0.822 433 A HN 0.364 nan 8.150 nan 0.000 0.444 434 L N 0.082 121.336 121.223 0.051 0.000 2.017 434 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 434 L C 2.249 179.169 176.870 0.084 0.000 1.073 434 L CA 1.840 56.733 54.840 0.088 0.000 0.745 434 L CB -0.495 41.623 42.059 0.097 0.000 0.894 434 L HN 0.453 nan 8.230 nan 0.000 0.432 435 I N -0.428 120.177 120.570 0.059 0.000 2.264 435 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 435 I C 2.206 178.344 176.117 0.035 0.000 1.111 435 I CA 1.523 62.851 61.300 0.047 0.000 1.382 435 I CB -0.448 37.573 38.000 0.034 0.000 1.060 435 I HN 0.377 nan 8.210 nan 0.000 0.418 436 E N -0.015 120.205 120.200 0.033 0.000 2.409 436 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 436 E C 2.084 178.700 176.600 0.025 0.000 1.024 436 E CA 0.613 57.028 56.400 0.026 0.000 0.861 436 E CB 0.236 29.951 29.700 0.025 0.000 0.788 436 E HN 0.358 nan 8.360 nan 0.000 0.521 437 V N 0.445 120.381 119.914 0.038 0.000 2.581 437 V HA -0.103 4.017 4.120 -0.000 0.000 0.240 437 V C 2.034 178.123 176.094 -0.008 0.000 1.054 437 V CA 0.721 63.043 62.300 0.037 0.000 1.076 437 V CB -0.098 31.779 31.823 0.089 0.000 0.748 437 V HN 0.227 nan 8.190 nan 0.000 0.474 438 L N -0.287 120.930 121.223 -0.009 0.000 2.056 438 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 438 L C 2.674 179.495 176.870 -0.080 0.000 1.078 438 L CA 1.682 56.468 54.840 -0.090 0.000 0.749 438 L CB -0.620 41.419 42.059 -0.032 0.000 0.901 438 L HN 0.384 nan 8.230 nan 0.000 0.433 439 Q N -0.113 119.669 119.800 -0.029 0.000 2.077 439 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 439 Q C -0.483 175.502 176.000 -0.024 0.000 0.989 439 Q CA 1.979 57.770 55.803 -0.019 0.000 0.853 439 Q CB -1.059 27.679 28.738 0.000 0.000 0.907 439 Q HN 0.472 nan 8.270 nan 0.000 0.418 440 P HA -0.178 nan 4.420 nan 0.000 0.217 440 P C 1.495 178.778 177.300 -0.029 0.000 1.151 440 P CA 1.035 64.125 63.100 -0.016 0.000 0.828 440 P CB -0.061 31.634 31.700 -0.008 0.000 0.788 441 L N -0.569 120.615 121.223 -0.065 0.000 2.012 441 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 441 L C 2.583 179.407 176.870 -0.078 0.000 1.073 441 L CA 1.740 56.520 54.840 -0.100 0.000 0.748 441 L CB -0.624 41.288 42.059 -0.243 0.000 0.891 441 L HN -0.202 nan 8.230 nan 0.000 0.431 442 I N -0.332 120.179 120.570 -0.099 0.000 2.353 442 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 442 I C 2.713 178.838 176.117 0.014 0.000 1.119 442 I CA 0.911 62.171 61.300 -0.066 0.000 1.417 442 I CB -0.444 37.502 38.000 -0.090 0.000 1.078 442 I HN 0.341 nan 8.210 nan 0.000 0.421 443 A N 0.500 123.323 122.820 0.005 0.000 1.933 443 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 443 A C 2.182 179.782 177.584 0.027 0.000 1.175 443 A CA 1.611 53.659 52.037 0.018 0.000 0.628 443 A CB -0.503 18.501 19.000 0.008 0.000 0.814 443 A HN 0.417 nan 8.150 nan 0.000 0.444 444 E N -1.374 118.840 120.200 0.023 0.000 2.072 444 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 444 E C 2.071 178.690 176.600 0.031 0.000 0.985 444 E CA 0.990 57.401 56.400 0.019 0.000 0.801 444 E CB -0.332 29.375 29.700 0.012 0.000 0.750 444 E HN 0.796 nan 8.360 nan 0.000 0.452 445 H N 1.539 120.583 119.070 -0.042 0.000 2.352 445 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 445 H C 1.848 177.154 175.328 -0.038 0.000 1.097 445 H CA 1.850 57.872 56.048 -0.044 0.000 1.311 445 H CB 0.220 29.950 29.762 -0.053 0.000 1.377 445 H HN 0.229 nan 8.280 nan 0.000 0.504 446 Q N 0.056 119.951 119.800 0.158 0.000 2.084 446 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 446 Q C 2.603 178.595 176.000 -0.013 0.000 0.978 446 Q CA 1.293 57.150 55.803 0.088 0.000 0.844 446 Q CB -0.120 28.666 28.738 0.080 0.000 0.898 446 Q HN 0.528 nan 8.270 nan 0.000 0.426 447 A N 1.457 124.267 122.820 -0.016 0.000 1.902 447 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 447 A C 2.066 179.614 177.584 -0.060 0.000 1.181 447 A CA 1.169 53.189 52.037 -0.028 0.000 0.623 447 A CB -0.337 18.654 19.000 -0.017 0.000 0.818 447 A HN 0.165 nan 8.150 nan 0.000 0.443 448 R N -0.784 119.656 120.500 -0.100 0.000 2.073 448 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 448 R C 2.410 178.614 176.300 -0.160 0.000 1.134 448 R CA 1.419 57.440 56.100 -0.131 0.000 0.952 448 R CB -0.559 29.634 30.300 -0.178 0.000 0.850 448 R HN 0.611 nan 8.270 nan 0.000 0.433 449 R N 1.503 121.864 120.500 -0.232 0.000 2.105 449 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 449 R C 2.161 178.401 176.300 -0.099 0.000 1.135 449 R CA 1.636 57.617 56.100 -0.197 0.000 0.967 449 R CB -0.092 30.095 30.300 -0.187 0.000 0.861 449 R HN 0.067 nan 8.270 nan 0.000 0.442 450 K N 0.462 120.821 120.400 -0.069 0.000 2.283 450 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 450 K C 1.327 177.907 176.600 -0.032 0.000 1.048 450 K CA 1.444 57.708 56.287 -0.038 0.000 0.948 450 K CB 0.153 32.639 32.500 -0.024 0.000 0.742 450 K HN 0.332 nan 8.250 nan 0.000 0.458 451 E N 0.501 120.678 120.200 -0.039 0.000 2.358 451 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 451 E C 0.395 176.989 176.600 -0.011 0.000 1.010 451 E CA 0.351 56.737 56.400 -0.022 0.000 0.856 451 E CB 0.342 30.029 29.700 -0.021 0.000 0.795 451 E HN 0.140 nan 8.360 nan 0.000 0.504 452 V N 2.058 121.956 119.914 -0.027 0.000 2.387 452 V HA 0.111 4.231 4.120 -0.000 0.000 0.260 452 V C 0.239 176.335 176.094 0.003 0.000 1.054 452 V CA -0.469 61.827 62.300 -0.008 0.000 0.967 452 V CB 0.197 31.989 31.823 -0.052 0.000 1.036 452 V HN 0.081 nan 8.190 nan 0.000 0.481 453 T N 2.255 116.824 114.554 0.026 0.000 2.816 453 T HA 0.276 4.626 4.350 -0.000 0.000 0.282 453 T C 0.776 175.497 174.700 0.035 0.000 0.993 453 T CA 0.054 62.169 62.100 0.025 0.000 0.994 453 T CB 1.008 69.893 68.868 0.028 0.000 1.025 453 T HN 0.653 nan 8.240 nan 0.000 0.529 454 D N 0.986 121.404 120.400 0.029 0.000 2.123 454 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 454 D C 2.512 178.843 176.300 0.052 0.000 0.992 454 D CA 1.964 55.985 54.000 0.035 0.000 0.833 454 D CB -0.843 39.975 40.800 0.030 0.000 0.954 454 D HN 0.911 nan 8.370 nan 0.000 0.455 455 E N 1.313 121.542 120.200 0.049 0.000 2.085 455 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 455 E C 2.110 178.756 176.600 0.077 0.000 0.994 455 E CA 0.856 57.288 56.400 0.053 0.000 0.801 455 E CB -0.624 29.099 29.700 0.038 0.000 0.743 455 E HN 0.149 nan 8.360 nan 0.000 0.453 456 I N 1.073 121.701 120.570 0.096 0.000 2.202 456 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 456 I C 2.749 179.028 176.117 0.271 0.000 1.091 456 I CA 1.183 62.585 61.300 0.170 0.000 1.368 456 I CB -1.125 36.983 38.000 0.180 0.000 1.058 456 I HN 0.276 nan 8.210 nan 0.000 0.410 457 V N 0.904 120.921 119.914 0.171 0.000 2.343 457 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 457 V C 2.572 178.769 176.094 0.172 0.000 1.051 457 V CA 1.850 64.236 62.300 0.144 0.000 1.036 457 V CB -1.035 30.809 31.823 0.035 0.000 0.654 457 V HN 0.393 nan 8.190 nan 0.000 0.451 458 K N 0.318 120.796 120.400 0.131 0.000 2.032 458 K HA -0.280 4.040 4.320 -0.000 0.000 0.209 458 K C 2.329 179.014 176.600 0.141 0.000 1.048 458 K CA 2.151 58.512 56.287 0.124 0.000 0.927 458 K CB -0.177 32.378 32.500 0.092 0.000 0.712 458 K HN 0.614 nan 8.250 nan 0.000 0.441 459 E N -0.393 119.878 120.200 0.119 0.000 2.038 459 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 459 E C 1.866 178.524 176.600 0.097 0.000 1.000 459 E CA 1.462 57.898 56.400 0.060 0.000 0.803 459 E CB -0.178 29.505 29.700 -0.030 0.000 0.750 459 E HN 0.287 nan 8.360 nan 0.000 0.448 460 F N 0.286 120.276 119.950 0.067 0.000 2.154 460 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 460 F C 2.137 178.012 175.800 0.126 0.000 1.087 460 F CA 1.265 59.312 58.000 0.078 0.000 1.274 460 F CB -0.037 38.983 39.000 0.033 0.000 1.009 460 F HN 0.098 nan 8.300 nan 0.000 0.485 461 M N -0.853 118.926 119.600 0.299 0.000 2.505 461 M HA 0.076 4.556 4.480 -0.000 0.000 0.230 461 M C -0.128 176.397 176.300 0.374 0.000 1.153 461 M CA 0.292 55.736 55.300 0.241 0.000 0.997 461 M CB -0.097 32.590 32.600 0.144 0.000 1.606 461 M HN -0.244 nan 8.290 nan 0.000 0.481 462 T N 3.675 118.436 114.554 0.345 0.000 2.749 462 T HA 0.303 4.653 4.350 -0.000 0.000 0.287 462 T C -2.385 172.385 174.700 0.117 0.000 0.970 462 T CA -1.290 60.957 62.100 0.245 0.000 0.980 462 T CB 0.996 69.930 68.868 0.110 0.000 0.924 462 T HN 0.083 nan 8.240 nan 0.000 0.456 463 P HA 0.115 nan 4.420 nan 0.000 0.263 463 P C -0.334 176.750 177.300 -0.360 0.000 1.195 463 P CA 0.021 62.764 63.100 -0.596 0.000 0.762 463 P CB 0.525 32.115 31.700 -0.183 0.000 0.799 464 R N 0.942 121.162 120.500 -0.466 0.000 2.741 464 R HA 0.441 4.781 4.340 -0.000 0.000 0.274 464 R C -1.152 174.977 176.300 -0.285 0.000 1.029 464 R CA -1.255 54.685 56.100 -0.267 0.000 0.880 464 R CB 0.964 31.159 30.300 -0.174 0.000 1.264 464 R HN 0.183 nan 8.270 nan 0.000 0.465 465 K N 1.479 121.765 120.400 -0.190 0.000 2.270 465 K HA 0.299 4.619 4.320 -0.000 0.000 0.276 465 K C -0.879 175.632 176.600 -0.149 0.000 1.023 465 K CA -0.384 55.802 56.287 -0.168 0.000 0.955 465 K CB 0.659 33.098 32.500 -0.101 0.000 0.975 465 K HN 0.483 nan 8.250 nan 0.000 0.471 466 L N 3.446 124.585 121.223 -0.140 0.000 2.298 466 L HA 0.195 4.535 4.340 -0.000 0.000 0.284 466 L C 0.115 176.974 176.870 -0.019 0.000 1.013 466 L CA -0.770 54.015 54.840 -0.092 0.000 0.824 466 L CB 1.823 43.816 42.059 -0.112 0.000 1.221 466 L HN 0.700 nan 8.230 nan 0.000 0.418 467 S N 3.130 118.813 115.700 -0.028 0.000 3.063 467 S HA 0.044 4.514 4.470 -0.000 0.000 0.321 467 S C -0.179 174.426 174.600 0.008 0.000 0.728 467 S CA 0.789 58.979 58.200 -0.017 0.000 2.207 467 S CB -1.501 61.684 63.200 -0.026 0.000 1.172 467 S HN 0.501 nan 8.310 nan 0.000 0.670 468 F N 0.598 120.562 119.950 0.024 0.000 2.684 468 F HA 0.332 4.859 4.527 -0.000 0.000 0.329 468 F C -0.968 174.796 175.800 -0.060 0.000 1.094 468 F CA -1.408 56.582 58.000 -0.017 0.000 1.116 468 F CB 0.417 39.556 39.000 0.232 0.000 1.366 468 F HN 0.315 nan 8.300 nan 0.000 0.567 469 D N 2.445 122.676 120.400 -0.281 0.000 2.280 469 D HA 0.607 5.247 4.640 -0.000 0.000 0.243 469 D C -1.276 174.782 176.300 -0.403 0.000 1.129 469 D CA 0.111 53.996 54.000 -0.191 0.000 0.848 469 D CB 0.963 41.684 40.800 -0.131 0.000 1.107 469 D HN 0.338 nan 8.370 nan 0.000 0.471 470 F N 2.025 122.004 119.950 0.048 0.000 2.500 470 F HA 0.522 5.049 4.527 -0.000 0.000 0.349 470 F C 0.978 176.814 175.800 0.060 0.000 1.127 470 F CA -0.190 57.856 58.000 0.077 0.000 0.998 470 F CB 1.402 40.505 39.000 0.172 0.000 1.237 470 F HN 0.398 nan 8.300 nan 0.000 0.439 471 Q N 0.000 119.893 119.800 0.155 0.000 2.315 471 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 471 Q CA 0.000 55.866 55.803 0.106 0.000 1.022 471 Q CB 0.000 28.785 28.738 0.078 0.000 1.108 471 Q HN 0.000 nan 8.270 nan 0.000 0.481