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 3f9c_1_A DATA FIRST_RESID 54 DATA SEQUENCE TKIPRGNGPY SVGCTDLMFD HTNKGTFLRL YYPSQDNDRL DTLWIPNKEY DATA SEQUENCE FWGLSKFLGT HWLMGNILRL LFGSMTTPAN WNSPLRPGEK YPLVVFSHGL DATA SEQUENCE GAFRTLYSAI GIDLASHGFI VAAVEHRDRS ASATYYFKDQ SAAEIGDKSW DATA SEQUENCE LYLRTLKQEE ETHIRNEQVR QRAKECSQAL SLILDIDHGK PVKNALDLKF DATA SEQUENCE DMEQLKDSID REKIAVIGHS FGGATVIQTL SEDQRFRCGI ALDAWMFPLG DATA SEQUENCE DEVYSRIPQP LFFINSEYFQ YPANIIKMKK CYSPDKERKM ITIRGSVHQN DATA SEQUENCE FADFTFATGK IIGHMLKLKG DIDSNVAIDL SNKASLAFLQ KHLGLHKDFD DATA SEQUENCE QWDCLIEGDD ENLIPGTNIN TT 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 54 T HA 0.000 nan 4.350 nan 0.000 0.228 54 T C 0.000 174.620 174.700 -0.134 0.000 1.109 54 T CA 0.000 62.042 62.100 -0.097 0.000 1.349 54 T CB 0.000 68.788 68.868 -0.133 0.000 0.612 55 K N 0.619 120.920 120.400 -0.164 0.000 2.374 55 K HA 0.360 4.722 4.320 0.069 0.000 0.202 55 K C 0.460 176.866 176.600 -0.323 0.000 1.040 55 K CA -0.211 55.981 56.287 -0.159 0.000 1.085 55 K CB 0.198 32.674 32.500 -0.040 0.000 0.873 55 K HN 0.642 nan 8.250 nan 0.000 0.539 56 I N 5.199 125.495 120.570 -0.456 0.000 2.662 56 I HA -0.046 4.166 4.170 0.069 0.000 0.285 56 I C -1.912 173.824 176.117 -0.635 0.000 1.161 56 I CA -1.218 59.647 61.300 -0.724 0.000 1.415 56 I CB 0.154 37.764 38.000 -0.651 0.000 1.385 56 I HN -0.129 nan 8.210 nan 0.000 0.552 57 P HA 0.168 nan 4.420 nan 0.000 0.275 57 P C -0.625 176.459 177.300 -0.360 0.000 1.227 57 P CA -0.381 62.410 63.100 -0.514 0.000 0.781 57 P CB 0.604 31.977 31.700 -0.546 0.000 0.906 58 R N 0.911 121.266 120.500 -0.241 0.000 2.784 58 R HA 0.361 4.743 4.340 0.069 0.000 0.266 58 R C 1.193 177.394 176.300 -0.164 0.000 1.044 58 R CA -0.004 55.989 56.100 -0.179 0.000 1.151 58 R CB -0.063 30.163 30.300 -0.123 0.000 1.037 58 R HN 0.564 nan 8.270 nan 0.000 0.478 59 G N 0.111 108.830 108.800 -0.135 0.000 2.503 59 G HA2 -0.003 3.999 3.960 0.069 0.000 0.257 59 G HA3 -0.003 3.999 3.960 0.069 0.000 0.257 59 G C -0.056 174.793 174.900 -0.085 0.000 1.214 59 G CA -0.603 44.433 45.100 -0.107 0.000 0.839 59 G HN 0.742 nan 8.290 nan 0.000 0.559 60 N N 0.197 118.873 118.700 -0.041 0.000 2.373 60 N HA 0.104 4.886 4.740 0.069 0.000 0.181 60 N C 1.368 176.816 175.510 -0.103 0.000 1.082 60 N CA 0.012 53.056 53.050 -0.011 0.000 0.885 60 N CB 0.524 39.062 38.487 0.085 0.000 0.977 60 N HN 0.561 nan 8.380 nan 0.000 0.462 61 G N 1.500 110.003 108.800 -0.494 0.000 2.616 61 G HA2 0.123 4.124 3.960 0.069 0.000 0.268 61 G HA3 0.123 4.124 3.960 0.069 0.000 0.268 61 G C -1.342 173.430 174.900 -0.214 0.000 1.213 61 G CA -0.882 43.793 45.100 -0.708 0.000 0.926 61 G HN -0.055 nan 8.290 nan 0.000 0.523 62 P HA -0.044 nan 4.420 nan 0.000 0.221 62 P C -0.190 176.996 177.300 -0.191 0.000 1.150 62 P CA 0.806 63.803 63.100 -0.172 0.000 0.800 62 P CB 0.104 31.643 31.700 -0.268 0.000 0.787 63 Y N 1.160 121.443 120.300 -0.028 0.000 2.304 63 Y HA 0.182 4.773 4.550 0.068 0.000 0.327 63 Y C 1.733 177.610 175.900 -0.038 0.000 1.209 63 Y CA -0.590 57.503 58.100 -0.012 0.000 1.299 63 Y CB 0.244 38.703 38.460 -0.003 0.000 1.249 63 Y HN -0.089 nan 8.280 nan 0.000 0.519 64 S N 0.689 116.474 115.700 0.141 0.000 2.632 64 S HA 0.661 5.173 4.470 0.069 0.000 0.267 64 S C -0.694 173.923 174.600 0.029 0.000 1.276 64 S CA -0.887 57.349 58.200 0.061 0.000 0.998 64 S CB 1.341 64.571 63.200 0.049 0.000 0.953 64 S HN 0.376 nan 8.310 nan 0.000 0.547 65 V N 1.200 121.093 119.914 -0.035 0.000 2.531 65 V HA 0.715 4.877 4.120 0.069 0.000 0.301 65 V C 0.695 176.663 176.094 -0.209 0.000 1.034 65 V CA -0.358 61.867 62.300 -0.124 0.000 0.865 65 V CB 1.418 33.185 31.823 -0.094 0.000 0.995 65 V HN 1.170 nan 8.190 nan 0.000 0.424 66 G N 1.794 110.268 108.800 -0.544 0.000 2.509 66 G HA2 0.627 4.629 3.960 0.069 0.000 0.328 66 G HA3 0.627 4.629 3.960 0.069 0.000 0.328 66 G C -1.139 173.210 174.900 -0.918 0.000 1.194 66 G CA -0.564 44.099 45.100 -0.729 0.000 0.967 66 G HN 0.885 nan 8.290 nan 0.000 0.488 67 C N -0.177 118.892 119.300 -0.385 0.000 2.891 67 C HA 0.868 5.369 4.460 0.069 0.000 0.342 67 C C -0.215 174.687 174.990 -0.147 0.000 1.126 67 C CA -0.082 58.852 59.018 -0.141 0.000 1.322 67 C CB 0.868 28.677 27.740 0.114 0.000 1.763 67 C HN 1.058 nan 8.230 nan 0.000 0.491 68 T N 2.745 117.138 114.554 -0.268 0.000 2.762 68 T HA 0.561 4.953 4.350 0.069 0.000 0.301 68 T C -2.122 172.419 174.700 -0.266 0.000 1.299 68 T CA -0.224 61.510 62.100 -0.611 0.000 1.005 68 T CB 1.782 70.200 68.868 -0.751 0.000 1.377 68 T HN 0.757 nan 8.240 nan 0.000 0.504 69 D N 1.540 121.860 120.400 -0.134 0.000 2.350 69 D HA 0.594 5.275 4.640 0.069 0.000 0.245 69 D C -1.109 175.245 176.300 0.090 0.000 1.036 69 D CA -0.281 53.759 54.000 0.067 0.000 0.848 69 D CB 2.184 43.171 40.800 0.312 0.000 1.307 69 D HN 0.365 nan 8.370 nan 0.000 0.469 70 L N 2.039 123.343 121.223 0.136 0.000 2.406 70 L HA 0.541 4.923 4.340 0.069 0.000 0.272 70 L C -1.465 175.592 176.870 0.312 0.000 0.980 70 L CA -0.388 54.554 54.840 0.170 0.000 0.831 70 L CB 1.651 43.759 42.059 0.082 0.000 1.253 70 L HN 0.360 nan 8.230 nan 0.000 0.406 71 M N 5.838 125.610 119.600 0.286 0.000 2.253 71 M HA 0.568 5.090 4.480 0.069 0.000 0.314 71 M C -2.138 174.314 176.300 0.252 0.000 1.019 71 M CA -0.561 54.869 55.300 0.216 0.000 0.932 71 M CB 1.334 33.885 32.600 -0.082 0.000 1.606 71 M HN 0.718 nan 8.290 nan 0.000 0.430 72 F N 4.747 124.728 119.950 0.051 0.000 2.639 72 F HA 0.292 4.861 4.527 0.069 0.000 0.326 72 F C -0.867 174.931 175.800 -0.005 0.000 1.150 72 F CA -0.748 57.268 58.000 0.027 0.000 1.057 72 F CB 1.039 40.059 39.000 0.034 0.000 1.300 72 F HN 0.725 nan 8.300 nan 0.000 0.486 73 D N 3.387 123.406 120.400 -0.635 0.000 2.380 73 D HA 0.027 4.708 4.640 0.069 0.000 0.254 73 D C 1.436 177.456 176.300 -0.467 0.000 1.288 73 D CA 0.376 53.744 54.000 -1.054 0.000 1.008 73 D CB 0.076 40.276 40.800 -1.000 0.000 1.099 73 D HN 0.715 nan 8.370 nan 0.000 0.537 74 H N -2.412 116.525 119.070 -0.222 0.000 2.559 74 H HA -0.003 4.595 4.556 0.070 0.000 0.273 74 H C 0.491 175.858 175.328 0.065 0.000 1.000 74 H CA 0.797 56.854 56.048 0.016 0.000 1.195 74 H CB -0.850 28.948 29.762 0.060 0.000 1.368 74 H HN 0.482 nan 8.280 nan 0.000 0.592 75 T N 0.119 114.495 114.554 -0.296 0.000 2.824 75 T HA -0.014 4.377 4.350 0.069 0.000 0.277 75 T C 1.526 176.125 174.700 -0.168 0.000 0.975 75 T CA -0.305 61.723 62.100 -0.120 0.000 0.966 75 T CB 1.108 69.828 68.868 -0.247 0.000 1.054 75 T HN 0.423 nan 8.240 nan 0.000 0.533 76 N N 0.280 118.735 118.700 -0.407 0.000 2.520 76 N HA -0.111 4.670 4.740 0.069 0.000 0.185 76 N C 1.039 176.341 175.510 -0.347 0.000 1.068 76 N CA 0.763 53.386 53.050 -0.711 0.000 0.911 76 N CB -0.188 37.526 38.487 -1.289 0.000 0.961 76 N HN 0.688 nan 8.380 nan 0.000 0.446 77 K N -0.258 119.992 120.400 -0.250 0.000 2.355 77 K HA 0.199 4.561 4.320 0.069 0.000 0.198 77 K C 1.116 177.635 176.600 -0.135 0.000 1.039 77 K CA -0.035 56.153 56.287 -0.165 0.000 1.075 77 K CB 0.816 33.230 32.500 -0.144 0.000 0.870 77 K HN 0.148 nan 8.250 nan 0.000 0.540 78 G N 0.653 109.354 108.800 -0.165 0.000 2.611 78 G HA2 0.083 4.084 3.960 0.069 0.000 0.273 78 G HA3 0.083 4.084 3.960 0.069 0.000 0.273 78 G C -0.381 174.492 174.900 -0.045 0.000 1.305 78 G CA -0.264 44.752 45.100 -0.140 0.000 1.010 78 G HN -0.041 nan 8.290 nan 0.000 0.509 79 T N 0.196 114.763 114.554 0.021 0.000 2.867 79 T HA 0.475 4.867 4.350 0.069 0.000 0.282 79 T C -1.385 173.420 174.700 0.175 0.000 1.000 79 T CA 0.037 62.192 62.100 0.091 0.000 1.042 79 T CB 1.146 70.081 68.868 0.112 0.000 0.973 79 T HN 0.264 nan 8.240 nan 0.000 0.465 80 F N 5.152 125.075 119.950 -0.044 0.000 2.536 80 F HA 0.695 5.264 4.527 0.070 0.000 0.322 80 F C -1.612 174.156 175.800 -0.053 0.000 1.144 80 F CA -2.134 55.827 58.000 -0.066 0.000 0.924 80 F CB 0.870 39.783 39.000 -0.145 0.000 1.181 80 F HN 0.422 nan 8.300 nan 0.000 0.438 81 L N 3.417 124.634 121.223 -0.011 0.000 2.466 81 L HA 0.703 5.085 4.340 0.069 0.000 0.258 81 L C -1.251 175.490 176.870 -0.216 0.000 0.973 81 L CA -1.094 53.651 54.840 -0.158 0.000 0.826 81 L CB 1.999 44.039 42.059 -0.031 0.000 1.372 81 L HN 0.618 nan 8.230 nan 0.000 0.409 82 R N 1.978 122.325 120.500 -0.256 0.000 2.312 82 R HA 0.766 5.148 4.340 0.069 0.000 0.311 82 R C -1.435 174.656 176.300 -0.349 0.000 1.004 82 R CA -0.511 55.420 56.100 -0.282 0.000 0.902 82 R CB 1.043 31.143 30.300 -0.334 0.000 1.073 82 R HN 0.877 nan 8.270 nan 0.000 0.457 83 L N 5.051 126.066 121.223 -0.346 0.000 2.309 83 L HA 0.447 4.829 4.340 0.069 0.000 0.282 83 L C -1.125 175.525 176.870 -0.368 0.000 1.036 83 L CA -0.845 53.849 54.840 -0.244 0.000 0.806 83 L CB 1.189 43.168 42.059 -0.134 0.000 1.220 83 L HN 0.701 nan 8.230 nan 0.000 0.429 84 Y N 2.789 123.117 120.300 0.048 0.000 2.409 84 Y HA 0.564 5.156 4.550 0.070 0.000 0.343 84 Y C -0.509 175.376 175.900 -0.026 0.000 0.973 84 Y CA -0.827 57.220 58.100 -0.089 0.000 1.064 84 Y CB 1.618 40.018 38.460 -0.099 0.000 1.207 84 Y HN 0.391 nan 8.280 nan 0.000 0.452 85 Y N -0.170 120.150 120.300 0.033 0.000 2.624 85 Y HA 0.696 5.288 4.550 0.069 0.000 0.334 85 Y C -3.457 172.362 175.900 -0.135 0.000 1.155 85 Y CA -3.776 54.270 58.100 -0.090 0.000 1.046 85 Y CB 1.047 39.447 38.460 -0.100 0.000 1.316 85 Y HN 0.247 nan 8.280 nan 0.000 0.457 86 P HA 0.140 nan 4.420 nan 0.000 0.267 86 P C -0.475 176.863 177.300 0.063 0.000 1.209 86 P CA 0.197 63.182 63.100 -0.192 0.000 0.763 86 P CB 0.842 32.201 31.700 -0.569 0.000 0.816 87 S N 2.097 117.850 115.700 0.089 0.000 2.654 87 S HA 0.231 4.743 4.470 0.069 0.000 0.283 87 S C 1.200 175.908 174.600 0.179 0.000 1.180 87 S CA -0.384 57.937 58.200 0.201 0.000 1.021 87 S CB 1.554 64.843 63.200 0.149 0.000 1.018 87 S HN 0.292 nan 8.310 nan 0.000 0.532 88 Q N 1.038 120.948 119.800 0.183 0.000 2.020 88 Q HA -0.043 4.339 4.340 0.069 0.000 0.202 88 Q C -0.399 175.670 176.000 0.115 0.000 0.982 88 Q CA 1.991 57.881 55.803 0.144 0.000 0.838 88 Q CB -0.276 28.532 28.738 0.117 0.000 0.899 88 Q HN 0.836 nan 8.270 nan 0.000 0.423 89 D N -0.698 119.766 120.400 0.105 0.000 2.392 89 D HA 0.276 4.957 4.640 0.069 0.000 0.246 89 D C -0.866 175.478 176.300 0.073 0.000 1.013 89 D CA -0.455 53.593 54.000 0.081 0.000 0.993 89 D CB 0.766 41.610 40.800 0.073 0.000 1.219 89 D HN 0.266 nan 8.370 nan 0.000 0.538 90 N N 0.740 119.474 118.700 0.056 0.000 2.750 90 N HA 0.087 4.869 4.740 0.069 0.000 0.253 90 N C -0.709 174.825 175.510 0.041 0.000 1.408 90 N CA -0.212 52.864 53.050 0.044 0.000 0.780 90 N CB 0.632 39.138 38.487 0.032 0.000 1.191 90 N HN 0.166 nan 8.380 nan 0.000 0.511 91 D N 1.179 121.610 120.400 0.051 0.000 2.324 91 D HA 0.083 4.765 4.640 0.069 0.000 0.212 91 D C 0.166 176.495 176.300 0.048 0.000 0.984 91 D CA 0.874 54.904 54.000 0.050 0.000 0.885 91 D CB 0.758 41.594 40.800 0.060 0.000 0.996 91 D HN 0.621 nan 8.370 nan 0.000 0.505 92 R N -0.407 120.126 120.500 0.055 0.000 2.725 92 R HA 0.323 4.704 4.340 0.069 0.000 0.254 92 R C -1.339 174.994 176.300 0.055 0.000 1.076 92 R CA -0.604 55.526 56.100 0.050 0.000 0.940 92 R CB 0.275 30.609 30.300 0.057 0.000 1.260 92 R HN -0.210 nan 8.270 nan 0.000 0.466 93 L N 3.144 124.387 121.223 0.033 0.000 2.422 93 L HA 0.249 4.631 4.340 0.069 0.000 0.256 93 L C 0.015 176.903 176.870 0.029 0.000 1.202 93 L CA -0.252 54.602 54.840 0.024 0.000 1.119 93 L CB 0.253 42.305 42.059 -0.011 0.000 1.383 93 L HN 0.784 nan 8.230 nan 0.000 0.411 94 D N -1.404 119.035 120.400 0.064 0.000 2.469 94 D HA -0.003 4.678 4.640 0.069 0.000 0.215 94 D C 0.491 176.796 176.300 0.009 0.000 1.154 94 D CA -0.251 53.780 54.000 0.050 0.000 0.832 94 D CB 0.209 41.057 40.800 0.080 0.000 1.008 94 D HN 0.071 nan 8.370 nan 0.000 0.506 95 T N 1.737 116.311 114.554 0.033 0.000 2.853 95 T HA 0.151 4.543 4.350 0.069 0.000 0.298 95 T C 0.115 174.744 174.700 -0.119 0.000 0.978 95 T CA -0.369 61.688 62.100 -0.071 0.000 1.152 95 T CB 0.798 69.742 68.868 0.127 0.000 0.914 95 T HN 0.082 nan 8.240 nan 0.000 0.539 96 L N 4.605 125.658 121.223 -0.283 0.000 2.360 96 L HA 0.243 4.625 4.340 0.069 0.000 0.276 96 L C 0.662 177.531 176.870 -0.002 0.000 1.121 96 L CA -0.257 54.511 54.840 -0.119 0.000 0.845 96 L CB 0.541 42.492 42.059 -0.181 0.000 1.143 96 L HN 0.816 nan 8.230 nan 0.000 0.452 97 W N 6.203 127.453 121.300 -0.084 0.000 2.378 97 W HA 0.016 4.717 4.660 0.068 0.000 0.313 97 W C 0.442 176.926 176.519 -0.059 0.000 1.197 97 W CA 0.768 58.064 57.345 -0.081 0.000 1.304 97 W CB 0.021 29.423 29.460 -0.097 0.000 1.148 97 W HN 0.322 nan 8.180 nan 0.000 0.494 98 I N 2.938 123.406 120.570 -0.170 0.000 2.460 98 I HA 0.145 4.357 4.170 0.069 0.000 0.277 98 I C -1.456 174.647 176.117 -0.023 0.000 1.057 98 I CA -1.563 59.552 61.300 -0.307 0.000 1.179 98 I CB 1.663 39.326 38.000 -0.561 0.000 1.329 98 I HN -0.162 nan 8.210 nan 0.000 0.478 99 P HA 0.071 nan 4.420 nan 0.000 0.249 99 P C -0.395 176.997 177.300 0.154 0.000 1.229 99 P CA 0.524 63.675 63.100 0.085 0.000 0.788 99 P CB 0.373 32.107 31.700 0.057 0.000 1.072 100 N N 0.171 118.989 118.700 0.196 0.000 2.331 100 N HA 0.078 4.859 4.740 0.069 0.000 0.280 100 N C 0.812 176.223 175.510 -0.164 0.000 1.155 100 N CA -0.500 52.557 53.050 0.012 0.000 0.822 100 N CB 2.325 40.798 38.487 -0.024 0.000 1.619 100 N HN -0.057 nan 8.380 nan 0.000 0.476 101 K N 0.489 120.701 120.400 -0.314 0.000 2.155 101 K HA -0.014 4.347 4.320 0.069 0.000 0.203 101 K C 0.537 176.549 176.600 -0.980 0.000 1.052 101 K CA 1.390 57.458 56.287 -0.366 0.000 0.948 101 K CB 0.078 32.333 32.500 -0.408 0.000 0.728 101 K HN 0.338 nan 8.250 nan 0.000 0.448 102 E N 0.496 119.822 120.200 -1.457 0.000 2.267 102 E HA -0.160 4.232 4.350 0.069 0.000 0.197 102 E C 1.342 177.376 176.600 -0.942 0.000 0.998 102 E CA 1.224 56.638 56.400 -1.643 0.000 0.830 102 E CB -0.276 27.883 29.700 -2.568 0.000 0.751 102 E HN 0.424 nan 8.360 nan 0.000 0.491 103 Y N -0.944 118.922 120.300 -0.723 0.000 2.242 103 Y HA -0.136 4.456 4.550 0.070 0.000 0.291 103 Y C 1.693 177.354 175.900 -0.398 0.000 1.137 103 Y CA 0.816 58.498 58.100 -0.696 0.000 1.181 103 Y CB -0.497 37.225 38.460 -1.230 0.000 0.989 103 Y HN 0.076 nan 8.280 nan 0.000 0.527 104 F N -2.012 117.940 119.950 0.003 0.000 2.171 104 F HA -0.236 4.333 4.527 0.070 0.000 0.300 104 F C 1.809 177.750 175.800 0.234 0.000 1.090 104 F CA 0.796 58.876 58.000 0.134 0.000 1.293 104 F CB -1.051 38.019 39.000 0.117 0.000 1.013 104 F HN 0.078 nan 8.300 nan 0.000 0.486 105 W N 0.614 122.008 121.300 0.156 0.000 2.381 105 W HA 0.053 4.754 4.660 0.070 0.000 0.301 105 W C 2.578 179.122 176.519 0.042 0.000 1.205 105 W CA 0.884 58.254 57.345 0.042 0.000 1.285 105 W CB -1.837 27.569 29.460 -0.090 0.000 1.133 105 W HN 0.066 nan 8.180 nan 0.000 0.521 106 G N 0.719 109.717 108.800 0.331 0.000 2.421 106 G HA2 -0.229 3.773 3.960 0.069 0.000 0.216 106 G HA3 -0.229 3.773 3.960 0.069 0.000 0.216 106 G C 1.715 176.811 174.900 0.327 0.000 1.171 106 G CA 1.024 46.346 45.100 0.371 0.000 0.775 106 G HN 0.181 nan 8.290 nan 0.000 0.543 107 L N 0.620 122.028 121.223 0.308 0.000 2.046 107 L HA -0.102 4.280 4.340 0.069 0.000 0.208 107 L C 3.184 180.221 176.870 0.279 0.000 1.077 107 L CA 1.401 56.428 54.840 0.312 0.000 0.747 107 L CB -0.374 41.854 42.059 0.281 0.000 0.896 107 L HN 0.406 nan 8.230 nan 0.000 0.432 108 S N 0.046 115.884 115.700 0.230 0.000 2.359 108 S HA -0.241 4.270 4.470 0.069 0.000 0.224 108 S C 1.991 176.641 174.600 0.084 0.000 1.035 108 S CA 1.509 59.778 58.200 0.115 0.000 1.018 108 S CB -0.094 63.164 63.200 0.098 0.000 0.876 108 S HN 0.324 nan 8.310 nan 0.000 0.448 109 K N -0.412 120.069 120.400 0.136 0.000 2.152 109 K HA -0.110 4.252 4.320 0.069 0.000 0.206 109 K C 1.812 178.519 176.600 0.178 0.000 1.048 109 K CA 1.655 58.016 56.287 0.124 0.000 0.933 109 K CB -0.369 32.208 32.500 0.127 0.000 0.721 109 K HN 0.521 nan 8.250 nan 0.000 0.447 110 F N 1.395 121.393 119.950 0.080 0.000 2.163 110 F HA -0.034 4.534 4.527 0.069 0.000 0.297 110 F C 1.401 177.212 175.800 0.019 0.000 1.094 110 F CA 1.062 59.105 58.000 0.071 0.000 1.290 110 F CB -0.075 38.985 39.000 0.100 0.000 1.017 110 F HN -0.151 nan 8.300 nan 0.000 0.483 111 L N 0.464 121.631 121.223 -0.095 0.000 2.711 111 L HA 0.160 4.541 4.340 0.069 0.000 0.242 111 L C 1.581 178.337 176.870 -0.190 0.000 1.153 111 L CA 0.594 55.295 54.840 -0.232 0.000 0.898 111 L CB -1.413 40.571 42.059 -0.125 0.000 1.044 111 L HN 0.461 nan 8.230 nan 0.000 0.437 112 G N 0.617 109.335 108.800 -0.137 0.000 2.225 112 G HA2 -0.329 3.673 3.960 0.069 0.000 0.267 112 G HA3 -0.329 3.673 3.960 0.069 0.000 0.267 112 G C 0.455 175.293 174.900 -0.103 0.000 1.024 112 G CA 0.667 45.707 45.100 -0.101 0.000 0.784 112 G HN 0.464 nan 8.290 nan 0.000 0.507 113 T N -2.637 111.825 114.554 -0.154 0.000 2.765 113 T HA 0.769 5.161 4.350 0.069 0.000 0.251 113 T C 0.341 174.904 174.700 -0.227 0.000 1.027 113 T CA 0.291 62.213 62.100 -0.296 0.000 1.030 113 T CB 1.171 69.669 68.868 -0.618 0.000 1.935 113 T HN 0.996 nan 8.240 nan 0.000 0.563 114 H N -2.019 116.971 119.070 -0.133 0.000 2.927 114 H HA 0.499 5.097 4.556 0.070 0.000 0.316 114 H C 1.308 176.520 175.328 -0.192 0.000 1.403 114 H CA -1.003 54.926 56.048 -0.199 0.000 1.288 114 H CB 0.023 29.535 29.762 -0.416 0.000 1.944 114 H HN 0.753 nan 8.280 nan 0.000 0.629 115 W N 0.240 121.591 121.300 0.085 0.000 2.331 115 W HA -0.197 4.504 4.660 0.070 0.000 0.291 115 W C 0.953 177.514 176.519 0.070 0.000 1.214 115 W CA 1.139 58.460 57.345 -0.040 0.000 1.228 115 W CB -0.858 28.521 29.460 -0.136 0.000 1.135 115 W HN 0.528 nan 8.180 nan 0.000 0.537 116 L N 1.286 122.138 121.223 -0.617 0.000 2.072 116 L HA -0.067 4.315 4.340 0.069 0.000 0.205 116 L C 2.641 179.454 176.870 -0.096 0.000 1.079 116 L CA 2.272 56.792 54.840 -0.534 0.000 0.752 116 L CB -0.928 40.425 42.059 -1.177 0.000 0.906 116 L HN -0.069 nan 8.230 nan 0.000 0.436 117 M N 0.175 119.722 119.600 -0.089 0.000 2.117 117 M HA 0.019 4.541 4.480 0.069 0.000 0.262 117 M C 2.105 178.425 176.300 0.033 0.000 1.065 117 M CA 1.941 57.175 55.300 -0.110 0.000 1.114 117 M CB -1.344 31.053 32.600 -0.338 0.000 1.361 117 M HN 0.266 nan 8.290 nan 0.000 0.408 118 G N 0.297 109.155 108.800 0.097 0.000 2.476 118 G HA2 -0.282 3.720 3.960 0.069 0.000 0.218 118 G HA3 -0.282 3.720 3.960 0.069 0.000 0.218 118 G C 1.521 176.585 174.900 0.274 0.000 1.164 118 G CA 1.216 46.490 45.100 0.291 0.000 0.768 118 G HN 0.543 nan 8.290 nan 0.000 0.560 119 N N 0.454 119.281 118.700 0.212 0.000 2.216 119 N HA -0.012 4.770 4.740 0.069 0.000 0.183 119 N C 2.305 177.837 175.510 0.037 0.000 1.017 119 N CA 0.732 53.874 53.050 0.153 0.000 0.861 119 N CB -0.085 38.523 38.487 0.201 0.000 0.986 119 N HN 0.348 nan 8.380 nan 0.000 0.428 120 I N 1.498 122.084 120.570 0.027 0.000 2.127 120 I HA -0.268 3.943 4.170 0.069 0.000 0.241 120 I C 2.219 178.303 176.117 -0.055 0.000 1.075 120 I CA 0.977 62.266 61.300 -0.018 0.000 1.334 120 I CB -0.331 37.664 38.000 -0.008 0.000 1.040 120 I HN 0.047 nan 8.210 nan 0.000 0.405 121 L N 0.206 121.452 121.223 0.039 0.000 2.043 121 L HA -0.263 4.118 4.340 0.069 0.000 0.212 121 L C 2.801 179.497 176.870 -0.289 0.000 1.075 121 L CA 1.472 56.406 54.840 0.157 0.000 0.752 121 L CB -0.679 41.688 42.059 0.512 0.000 0.891 121 L HN 0.272 nan 8.230 nan 0.000 0.432 122 R N 0.365 120.471 120.500 -0.656 0.000 2.096 122 R HA -0.168 4.213 4.340 0.069 0.000 0.235 122 R C 2.331 178.327 176.300 -0.506 0.000 1.127 122 R CA 1.305 56.737 56.100 -1.113 0.000 0.968 122 R CB -0.139 29.798 30.300 -0.605 0.000 0.861 122 R HN 0.300 nan 8.270 nan 0.000 0.440 123 L N 0.531 121.580 121.223 -0.289 0.000 2.023 123 L HA -0.149 4.233 4.340 0.069 0.000 0.205 123 L C 2.389 179.114 176.870 -0.241 0.000 1.073 123 L CA 1.073 55.797 54.840 -0.194 0.000 0.745 123 L CB -0.239 41.744 42.059 -0.126 0.000 0.900 123 L HN 0.217 nan 8.230 nan 0.000 0.435 124 L N -1.512 119.488 121.223 -0.372 0.000 2.043 124 L HA -0.254 4.127 4.340 0.069 0.000 0.212 124 L C 1.526 178.008 176.870 -0.648 0.000 1.075 124 L CA 1.626 56.057 54.840 -0.680 0.000 0.752 124 L CB -0.201 41.156 42.059 -1.171 0.000 0.891 124 L HN 0.232 nan 8.230 nan 0.000 0.432 125 F N -2.552 117.433 119.950 0.060 0.000 2.767 125 F HA 0.284 4.853 4.527 0.071 0.000 0.323 125 F C 2.035 177.986 175.800 0.252 0.000 1.091 125 F CA 0.091 58.240 58.000 0.249 0.000 1.192 125 F CB -0.772 38.553 39.000 0.541 0.000 1.056 125 F HN -0.154 nan 8.300 nan 0.000 0.571 126 G N 0.126 109.003 108.800 0.128 0.000 2.527 126 G HA2 -0.160 3.842 3.960 0.069 0.000 0.219 126 G HA3 -0.160 3.842 3.960 0.069 0.000 0.219 126 G C 1.275 176.288 174.900 0.188 0.000 1.117 126 G CA 1.395 46.581 45.100 0.144 0.000 0.759 126 G HN 0.409 nan 8.290 nan 0.000 0.556 127 S N -1.535 114.267 115.700 0.169 0.000 2.733 127 S HA 0.370 4.881 4.470 0.069 0.000 0.247 127 S C 0.635 175.321 174.600 0.142 0.000 1.043 127 S CA -0.468 57.805 58.200 0.121 0.000 1.066 127 S CB 0.038 63.276 63.200 0.063 0.000 1.045 127 S HN 0.232 nan 8.310 nan 0.000 0.586 128 M N 4.097 123.840 119.600 0.240 0.000 2.248 128 M HA 0.228 4.749 4.480 0.069 0.000 0.345 128 M C 0.425 176.838 176.300 0.187 0.000 1.243 128 M CA 0.454 55.887 55.300 0.223 0.000 1.090 128 M CB 0.760 33.585 32.600 0.374 0.000 1.683 128 M HN 0.459 nan 8.290 nan 0.000 0.450 129 T N 1.045 115.641 114.554 0.070 0.000 2.910 129 T HA 0.648 5.040 4.350 0.069 0.000 0.279 129 T C -0.233 174.440 174.700 -0.045 0.000 0.989 129 T CA -0.810 61.311 62.100 0.036 0.000 0.968 129 T CB 1.737 70.604 68.868 -0.001 0.000 1.135 129 T HN 0.729 nan 8.240 nan 0.000 0.562 130 T N 1.324 115.857 114.554 -0.036 0.000 2.912 130 T HA 0.525 4.917 4.350 0.069 0.000 0.299 130 T C -2.850 171.810 174.700 -0.068 0.000 1.052 130 T CA -2.034 59.998 62.100 -0.114 0.000 0.996 130 T CB 1.618 70.443 68.868 -0.072 0.000 1.070 130 T HN 0.530 nan 8.240 nan 0.000 0.465 131 P HA 0.388 nan 4.420 nan 0.000 0.244 131 P C -1.029 176.244 177.300 -0.045 0.000 1.723 131 P CA -0.099 62.949 63.100 -0.086 0.000 1.110 131 P CB -0.560 31.061 31.700 -0.133 0.000 1.972 132 A N 2.518 125.347 122.820 0.015 0.000 2.449 132 A HA 0.402 4.764 4.320 0.069 0.000 0.302 132 A C -0.073 177.560 177.584 0.081 0.000 1.048 132 A CA -0.854 51.206 52.037 0.038 0.000 0.708 132 A CB 1.047 20.107 19.000 0.101 0.000 1.274 132 A HN 0.211 nan 8.150 nan 0.000 0.410 133 N N 2.846 121.579 118.700 0.055 0.000 2.406 133 N HA -0.025 4.757 4.740 0.069 0.000 0.274 133 N C -0.536 175.091 175.510 0.195 0.000 1.249 133 N CA 0.228 53.346 53.050 0.113 0.000 0.951 133 N CB 0.526 39.059 38.487 0.078 0.000 1.241 133 N HN 0.767 nan 8.380 nan 0.000 0.485 134 W N 3.857 125.181 121.300 0.039 0.000 2.489 134 W HA -0.078 4.623 4.660 0.068 0.000 0.327 134 W C 0.125 176.719 176.519 0.125 0.000 1.436 134 W CA 0.407 57.791 57.345 0.066 0.000 1.315 134 W CB -0.278 29.223 29.460 0.069 0.000 1.373 134 W HN 0.719 nan 8.180 nan 0.000 0.557 135 N N 2.780 121.324 118.700 -0.260 0.000 2.782 135 N HA -0.239 4.542 4.740 0.069 0.000 0.251 135 N C -0.041 175.592 175.510 0.204 0.000 1.101 135 N CA 0.473 53.431 53.050 -0.155 0.000 0.764 135 N CB -1.060 37.227 38.487 -0.334 0.000 1.122 135 N HN 0.229 nan 8.380 nan 0.000 0.561 136 S N 0.624 116.487 115.700 0.273 0.000 2.572 136 S HA 0.250 4.761 4.470 0.069 0.000 0.279 136 S C -2.153 172.703 174.600 0.426 0.000 1.341 136 S CA -1.037 57.333 58.200 0.284 0.000 1.043 136 S CB 0.719 64.048 63.200 0.214 0.000 0.887 136 S HN -0.032 nan 8.310 nan 0.000 0.516 137 P HA 0.033 nan 4.420 nan 0.000 0.265 137 P C -0.680 176.790 177.300 0.284 0.000 1.187 137 P CA -0.271 62.915 63.100 0.143 0.000 0.766 137 P CB 0.296 32.026 31.700 0.049 0.000 0.820 138 L N 3.677 125.014 121.223 0.191 0.000 2.453 138 L HA 0.130 4.511 4.340 0.069 0.000 0.272 138 L C 0.693 177.685 176.870 0.203 0.000 1.182 138 L CA 0.056 55.034 54.840 0.230 0.000 0.858 138 L CB -0.039 42.083 42.059 0.105 0.000 1.120 138 L HN 0.286 nan 8.230 nan 0.000 0.474 139 R N 6.819 127.470 120.500 0.252 0.000 2.449 139 R HA 0.270 4.652 4.340 0.069 0.000 0.296 139 R C -2.320 174.155 176.300 0.292 0.000 1.047 139 R CA -1.187 55.066 56.100 0.254 0.000 1.018 139 R CB 0.372 30.841 30.300 0.282 0.000 0.962 139 R HN 0.566 nan 8.270 nan 0.000 0.428 140 P HA 0.220 nan 4.420 nan 0.000 0.297 140 P C -0.039 177.314 177.300 0.090 0.000 1.307 140 P CA 0.160 63.333 63.100 0.122 0.000 0.773 140 P CB 0.593 32.332 31.700 0.065 0.000 1.265 141 G N -1.832 106.980 108.800 0.020 0.000 2.162 141 G HA2 -0.232 3.770 3.960 0.069 0.000 0.260 141 G HA3 -0.232 3.770 3.960 0.069 0.000 0.260 141 G C 0.011 174.868 174.900 -0.071 0.000 0.976 141 G CA 0.522 45.616 45.100 -0.011 0.000 0.655 141 G HN 0.761 nan 8.290 nan 0.000 0.533 142 E N -0.696 119.394 120.200 -0.183 0.000 2.390 142 E HA 0.492 4.884 4.350 0.069 0.000 0.277 142 E C -0.857 175.331 176.600 -0.686 0.000 0.939 142 E CA -0.908 55.263 56.400 -0.382 0.000 0.769 142 E CB 1.198 30.670 29.700 -0.380 0.000 1.251 142 E HN 0.158 nan 8.360 nan 0.000 0.450 143 K N 2.504 122.588 120.400 -0.527 0.000 2.263 143 K HA 0.302 4.664 4.320 0.069 0.000 0.272 143 K C -1.326 174.989 176.600 -0.476 0.000 1.033 143 K CA -0.439 55.586 56.287 -0.438 0.000 0.884 143 K CB 0.672 33.057 32.500 -0.191 0.000 1.107 143 K HN 0.254 nan 8.250 nan 0.000 0.460 144 Y N 3.460 123.732 120.300 -0.045 0.000 2.310 144 Y HA 0.213 4.804 4.550 0.068 0.000 0.326 144 Y C -1.868 173.989 175.900 -0.071 0.000 1.151 144 Y CA -2.921 55.126 58.100 -0.088 0.000 1.195 144 Y CB 0.092 38.513 38.460 -0.065 0.000 1.210 144 Y HN 0.490 nan 8.280 nan 0.000 0.483 145 P HA 0.077 nan 4.420 nan 0.000 0.269 145 P C -0.979 176.460 177.300 0.231 0.000 1.215 145 P CA -0.120 63.000 63.100 0.034 0.000 0.780 145 P CB 1.245 32.838 31.700 -0.179 0.000 0.898 146 L N 3.051 124.445 121.223 0.286 0.000 2.385 146 L HA 0.477 4.859 4.340 0.069 0.000 0.273 146 L C -1.191 175.878 176.870 0.332 0.000 0.990 146 L CA -0.750 54.269 54.840 0.298 0.000 0.821 146 L CB 2.145 44.304 42.059 0.168 0.000 1.279 146 L HN 0.045 nan 8.230 nan 0.000 0.412 147 V N 5.629 125.733 119.914 0.315 0.000 2.398 147 V HA 0.468 4.630 4.120 0.069 0.000 0.286 147 V C -0.305 175.929 176.094 0.234 0.000 1.026 147 V CA -0.660 61.782 62.300 0.237 0.000 0.868 147 V CB 1.831 33.722 31.823 0.113 0.000 0.982 147 V HN 0.569 nan 8.190 nan 0.000 0.443 148 V N 5.997 126.065 119.914 0.257 0.000 2.406 148 V HA 0.381 4.543 4.120 0.069 0.000 0.272 148 V C -0.439 175.721 176.094 0.109 0.000 1.043 148 V CA -0.279 62.146 62.300 0.208 0.000 0.915 148 V CB 1.165 33.165 31.823 0.295 0.000 0.988 148 V HN 0.695 nan 8.190 nan 0.000 0.466 149 F N 4.058 123.991 119.950 -0.028 0.000 2.458 149 F HA 0.590 5.158 4.527 0.068 0.000 0.336 149 F C 0.348 176.065 175.800 -0.139 0.000 1.114 149 F CA -0.066 57.876 58.000 -0.097 0.000 0.987 149 F CB 1.849 40.806 39.000 -0.072 0.000 1.130 149 F HN 0.435 nan 8.300 nan 0.000 0.458 150 S N 4.800 120.152 115.700 -0.581 0.000 2.456 150 S HA 0.340 4.852 4.470 0.069 0.000 0.316 150 S C -0.763 173.586 174.600 -0.419 0.000 1.089 150 S CA -0.697 57.300 58.200 -0.338 0.000 1.101 150 S CB -0.078 62.970 63.200 -0.254 0.000 0.995 150 S HN 0.812 nan 8.310 nan 0.000 0.468 151 H N 2.631 121.677 119.070 -0.040 0.000 2.679 151 H HA 0.612 5.210 4.556 0.070 0.000 0.369 151 H C 0.859 176.249 175.328 0.103 0.000 1.178 151 H CA 0.052 56.118 56.048 0.031 0.000 1.419 151 H CB 0.014 29.933 29.762 0.261 0.000 1.458 151 H HN 0.593 nan 8.280 nan 0.000 0.605 152 G N 0.790 109.837 108.800 0.411 0.000 2.588 152 G HA2 0.303 4.305 3.960 0.069 0.000 0.281 152 G HA3 0.303 4.305 3.960 0.069 0.000 0.281 152 G C -0.670 174.480 174.900 0.417 0.000 1.236 152 G CA -0.837 44.478 45.100 0.357 0.000 0.969 152 G HN 0.764 nan 8.290 nan 0.000 0.504 153 L N 0.484 121.938 121.223 0.385 0.000 2.513 153 L HA 0.428 4.810 4.340 0.069 0.000 0.272 153 L C 1.482 178.262 176.870 -0.151 0.000 1.187 153 L CA 1.845 56.870 54.840 0.309 0.000 0.895 153 L CB 0.484 42.757 42.059 0.357 0.000 1.147 153 L HN 1.379 nan 8.230 nan 0.000 0.483 154 G N 2.701 111.289 108.800 -0.352 0.000 2.179 154 G HA2 -0.181 3.821 3.960 0.069 0.000 0.260 154 G HA3 -0.181 3.821 3.960 0.069 0.000 0.260 154 G C 0.347 174.940 174.900 -0.512 0.000 0.977 154 G CA 0.442 44.910 45.100 -1.053 0.000 0.641 154 G HN 1.192 nan 8.290 nan 0.000 0.533 155 A N -0.635 122.057 122.820 -0.214 0.000 2.806 155 A HA 1.122 5.484 4.320 0.069 0.000 0.254 155 A C -0.073 177.240 177.584 -0.452 0.000 1.437 155 A CA 0.117 51.953 52.037 -0.336 0.000 0.903 155 A CB 0.801 19.759 19.000 -0.069 0.000 1.609 155 A HN 1.654 nan 8.150 nan 0.000 0.505 156 F N -4.347 115.270 119.950 -0.554 0.000 3.122 156 F HA 0.493 5.063 4.527 0.071 0.000 0.325 156 F C 0.928 176.475 175.800 -0.421 0.000 1.162 156 F CA -0.579 56.977 58.000 -0.740 0.000 0.876 156 F CB 0.978 39.689 39.000 -0.481 0.000 1.429 156 F HN 0.625 nan 8.300 nan 0.000 0.484 157 R N -0.750 119.680 120.500 -0.117 0.000 2.241 157 R HA -0.037 4.345 4.340 0.069 0.000 0.224 157 R C 0.824 177.100 176.300 -0.039 0.000 1.101 157 R CA 1.944 58.011 56.100 -0.054 0.000 0.995 157 R CB -0.937 29.234 30.300 -0.216 0.000 0.870 157 R HN 0.877 nan 8.270 nan 0.000 0.463 158 T N -2.132 112.334 114.554 -0.147 0.000 3.060 158 T HA 0.227 4.619 4.350 0.069 0.000 0.249 158 T C 1.572 176.192 174.700 -0.133 0.000 1.079 158 T CA -0.181 61.850 62.100 -0.114 0.000 1.013 158 T CB 0.146 68.903 68.868 -0.185 0.000 0.975 158 T HN 0.194 nan 8.240 nan 0.000 0.518 159 L N -0.210 120.826 121.223 -0.311 0.000 2.592 159 L HA 0.336 4.717 4.340 0.069 0.000 0.227 159 L C 0.074 176.628 176.870 -0.527 0.000 1.127 159 L CA 0.211 54.773 54.840 -0.463 0.000 0.884 159 L CB -0.051 41.501 42.059 -0.846 0.000 1.065 159 L HN 0.329 nan 8.230 nan 0.000 0.457 160 Y N -1.856 118.363 120.300 -0.134 0.000 2.634 160 Y HA 0.080 4.673 4.550 0.070 0.000 0.292 160 Y C 1.897 177.572 175.900 -0.375 0.000 0.996 160 Y CA -0.284 57.654 58.100 -0.270 0.000 1.165 160 Y CB 0.276 38.431 38.460 -0.508 0.000 1.194 160 Y HN 0.075 nan 8.280 nan 0.000 0.585 161 S N -0.655 114.966 115.700 -0.133 0.000 2.423 161 S HA -0.193 4.318 4.470 0.069 0.000 0.231 161 S C 2.187 176.525 174.600 -0.437 0.000 1.014 161 S CA 0.964 58.971 58.200 -0.322 0.000 0.965 161 S CB -0.133 63.047 63.200 -0.034 0.000 0.785 161 S HN 0.447 nan 8.310 nan 0.000 0.495 162 A N 1.962 124.595 122.820 -0.312 0.000 1.933 162 A HA 0.114 4.476 4.320 0.069 0.000 0.218 162 A C 2.177 179.593 177.584 -0.280 0.000 1.175 162 A CA 1.338 53.186 52.037 -0.315 0.000 0.628 162 A CB -0.746 18.106 19.000 -0.246 0.000 0.814 162 A HN 0.579 nan 8.150 nan 0.000 0.444 163 I N -0.486 119.929 120.570 -0.257 0.000 2.133 163 I HA -0.182 4.030 4.170 0.069 0.000 0.238 163 I C 2.790 178.677 176.117 -0.383 0.000 1.074 163 I CA 1.215 62.359 61.300 -0.260 0.000 1.342 163 I CB -0.776 37.088 38.000 -0.227 0.000 1.053 163 I HN 0.385 nan 8.210 nan 0.000 0.404 164 G N 1.193 109.622 108.800 -0.618 0.000 2.459 164 G HA2 -0.236 3.765 3.960 0.069 0.000 0.217 164 G HA3 -0.236 3.765 3.960 0.069 0.000 0.217 164 G C 1.699 176.179 174.900 -0.701 0.000 1.183 164 G CA 0.891 45.509 45.100 -0.803 0.000 0.776 164 G HN 0.315 nan 8.290 nan 0.000 0.552 165 I N 0.781 120.887 120.570 -0.775 0.000 2.208 165 I HA -0.181 4.030 4.170 0.069 0.000 0.245 165 I C 2.435 178.424 176.117 -0.213 0.000 1.097 165 I CA 1.623 62.686 61.300 -0.395 0.000 1.363 165 I CB -0.254 37.556 38.000 -0.316 0.000 1.051 165 I HN 0.151 nan 8.210 nan 0.000 0.413 166 D N 0.863 121.141 120.400 -0.203 0.000 2.097 166 D HA -0.173 4.509 4.640 0.069 0.000 0.195 166 D C 2.244 178.589 176.300 0.075 0.000 0.989 166 D CA 1.368 55.329 54.000 -0.064 0.000 0.827 166 D CB -0.062 40.688 40.800 -0.084 0.000 0.966 166 D HN 0.204 nan 8.370 nan 0.000 0.456 167 L N -0.004 121.197 121.223 -0.037 0.000 2.046 167 L HA -0.153 4.229 4.340 0.069 0.000 0.208 167 L C 2.550 179.553 176.870 0.222 0.000 1.077 167 L CA 1.225 56.074 54.840 0.014 0.000 0.747 167 L CB -0.481 41.453 42.059 -0.208 0.000 0.896 167 L HN 0.078 nan 8.230 nan 0.000 0.432 168 A N -0.062 122.810 122.820 0.088 0.000 1.933 168 A HA -0.213 4.149 4.320 0.069 0.000 0.218 168 A C 2.454 180.064 177.584 0.044 0.000 1.175 168 A CA 1.873 53.948 52.037 0.063 0.000 0.628 168 A CB -0.702 18.296 19.000 -0.004 0.000 0.814 168 A HN 0.530 nan 8.150 nan 0.000 0.444 169 S N -1.055 114.676 115.700 0.053 0.000 2.507 169 S HA -0.131 4.380 4.470 0.069 0.000 0.235 169 S C 1.129 175.801 174.600 0.121 0.000 0.988 169 S CA 1.309 59.537 58.200 0.047 0.000 0.944 169 S CB -0.664 62.486 63.200 -0.084 0.000 0.762 169 S HN 0.727 nan 8.310 nan 0.000 0.526 170 H N 0.318 119.583 119.070 0.326 0.000 2.549 170 H HA 0.472 5.072 4.556 0.074 0.000 0.279 170 H C 1.451 177.056 175.328 0.462 0.000 1.018 170 H CA 0.205 56.556 56.048 0.505 0.000 1.175 170 H CB 0.614 30.586 29.762 0.350 0.000 1.485 170 H HN 0.516 nan 8.280 nan 0.000 0.543 171 G N -0.342 108.510 108.800 0.086 0.000 2.168 171 G HA2 -0.224 3.777 3.960 0.069 0.000 0.197 171 G HA3 -0.224 3.777 3.960 0.069 0.000 0.197 171 G C -0.213 174.541 174.900 -0.244 0.000 0.997 171 G CA -0.637 44.200 45.100 -0.437 0.000 0.658 171 G HN 0.176 nan 8.290 nan 0.000 0.513 172 F N 0.583 120.516 119.950 -0.027 0.000 2.379 172 F HA 0.697 5.263 4.527 0.065 0.000 0.332 172 F C 1.126 176.905 175.800 -0.035 0.000 1.096 172 F CA -0.858 57.170 58.000 0.047 0.000 1.105 172 F CB 1.061 40.120 39.000 0.098 0.000 1.189 172 F HN -0.075 nan 8.300 nan 0.000 0.515 173 I N 2.885 123.599 120.570 0.240 0.000 2.365 173 I HA 0.331 4.543 4.170 0.069 0.000 0.291 173 I C -0.849 175.425 176.117 0.261 0.000 1.004 173 I CA -0.690 60.733 61.300 0.205 0.000 1.311 173 I CB 1.248 39.357 38.000 0.182 0.000 1.401 173 I HN 0.142 nan 8.210 nan 0.000 0.491 174 V N 5.551 125.612 119.914 0.244 0.000 2.448 174 V HA 0.563 4.724 4.120 0.069 0.000 0.295 174 V C 0.136 176.355 176.094 0.208 0.000 1.025 174 V CA -0.652 61.796 62.300 0.247 0.000 0.859 174 V CB 1.600 33.575 31.823 0.254 0.000 0.988 174 V HN 0.823 nan 8.190 nan 0.000 0.431 175 A N 3.976 126.899 122.820 0.171 0.000 2.322 175 A HA 0.811 5.172 4.320 0.069 0.000 0.327 175 A C 0.309 177.970 177.584 0.128 0.000 1.394 175 A CA -0.308 51.792 52.037 0.104 0.000 0.921 175 A CB 0.476 19.534 19.000 0.096 0.000 1.153 175 A HN 1.227 nan 8.150 nan 0.000 0.523 176 A N 3.077 125.957 122.820 0.100 0.000 2.279 176 A HA 0.568 4.930 4.320 0.069 0.000 0.306 176 A C 0.135 177.724 177.584 0.009 0.000 1.300 176 A CA -0.256 51.864 52.037 0.139 0.000 0.925 176 A CB 0.057 19.163 19.000 0.176 0.000 1.152 176 A HN 0.770 nan 8.150 nan 0.000 0.544 177 V N 2.445 122.344 119.914 -0.024 0.000 2.732 177 V HA 0.191 4.352 4.120 0.069 0.000 0.297 177 V C 0.553 176.529 176.094 -0.196 0.000 1.060 177 V CA -0.203 61.996 62.300 -0.167 0.000 1.038 177 V CB 1.438 33.096 31.823 -0.275 0.000 1.003 177 V HN 0.958 nan 8.190 nan 0.000 0.481 178 E N 2.630 122.711 120.200 -0.197 0.000 2.113 178 E HA 0.298 4.690 4.350 0.069 0.000 0.273 178 E C -0.718 175.888 176.600 0.009 0.000 0.924 178 E CA -0.654 55.723 56.400 -0.038 0.000 0.764 178 E CB 0.534 30.146 29.700 -0.147 0.000 1.104 178 E HN 0.727 nan 8.360 nan 0.000 0.406 179 H N 3.167 122.432 119.070 0.325 0.000 2.629 179 H HA 0.200 4.797 4.556 0.069 0.000 0.357 179 H C 0.217 175.623 175.328 0.129 0.000 1.121 179 H CA -0.043 56.071 56.048 0.109 0.000 1.406 179 H CB 1.222 30.937 29.762 -0.079 0.000 1.456 179 H HN 0.403 nan 8.280 nan 0.000 0.579 180 R N 1.155 121.764 120.500 0.181 0.000 2.652 180 R HA 0.034 4.416 4.340 0.069 0.000 0.372 180 R C 0.366 176.704 176.300 0.064 0.000 1.104 180 R CA -0.145 56.014 56.100 0.098 0.000 1.072 180 R CB 0.077 30.384 30.300 0.013 0.000 1.367 180 R HN 0.611 nan 8.270 nan 0.000 0.577 181 D N -0.123 120.320 120.400 0.071 0.000 2.340 181 D HA -0.039 4.642 4.640 0.069 0.000 0.220 181 D C 0.017 176.367 176.300 0.083 0.000 1.039 181 D CA -0.161 53.853 54.000 0.023 0.000 0.866 181 D CB 0.147 40.896 40.800 -0.085 0.000 0.913 181 D HN 0.078 nan 8.370 nan 0.000 0.523 182 R N -0.638 119.942 120.500 0.132 0.000 3.936 182 R HA -0.178 4.203 4.340 0.069 0.000 0.366 182 R C 1.226 177.661 176.300 0.225 0.000 1.158 182 R CA 0.993 57.201 56.100 0.181 0.000 0.969 182 R CB -2.823 27.580 30.300 0.171 0.000 1.504 182 R HN 0.425 nan 8.270 nan 0.000 0.538 183 S N -0.503 115.330 115.700 0.221 0.000 2.478 183 S HA 0.261 4.772 4.470 0.069 0.000 0.222 183 S C 1.068 175.849 174.600 0.302 0.000 1.008 183 S CA 0.203 58.573 58.200 0.284 0.000 0.928 183 S CB 0.415 63.731 63.200 0.193 0.000 0.781 183 S HN 0.498 nan 8.310 nan 0.000 0.518 184 A N 1.405 124.423 122.820 0.331 0.000 2.407 184 A HA 0.614 4.976 4.320 0.069 0.000 0.248 184 A C 1.439 179.176 177.584 0.255 0.000 1.082 184 A CA -0.004 52.205 52.037 0.287 0.000 0.785 184 A CB 0.186 19.349 19.000 0.272 0.000 1.020 184 A HN 0.287 nan 8.150 nan 0.000 0.489 185 S N 0.392 116.235 115.700 0.238 0.000 2.377 185 S HA 0.036 4.548 4.470 0.069 0.000 0.224 185 S C 1.022 175.847 174.600 0.375 0.000 1.042 185 S CA 1.822 60.199 58.200 0.295 0.000 1.086 185 S CB -0.256 63.144 63.200 0.334 0.000 0.995 185 S HN 1.396 nan 8.310 nan 0.000 0.428 186 A N -1.141 121.893 122.820 0.356 0.000 2.566 186 A HA 0.732 5.094 4.320 0.069 0.000 0.292 186 A C -0.359 177.434 177.584 0.348 0.000 1.112 186 A CA -0.390 51.814 52.037 0.278 0.000 0.707 186 A CB 1.946 21.041 19.000 0.159 0.000 1.302 186 A HN 0.216 nan 8.150 nan 0.000 0.409 187 T N -1.061 113.635 114.554 0.236 0.000 2.739 187 T HA 0.697 5.089 4.350 0.069 0.000 0.303 187 T C -1.722 172.830 174.700 -0.246 0.000 1.389 187 T CA -0.135 62.057 62.100 0.153 0.000 1.001 187 T CB 1.109 70.089 68.868 0.186 0.000 1.436 187 T HN 1.533 nan 8.240 nan 0.000 0.500 188 Y N 0.127 120.060 120.300 -0.612 0.000 2.669 188 Y HA 0.882 5.474 4.550 0.070 0.000 0.335 188 Y C -1.166 174.330 175.900 -0.673 0.000 1.116 188 Y CA -1.432 56.078 58.100 -0.983 0.000 1.081 188 Y CB 1.023 38.339 38.460 -1.907 0.000 1.297 188 Y HN 0.948 nan 8.280 nan 0.000 0.484 189 Y N -1.709 118.156 120.300 -0.725 0.000 2.788 189 Y HA 0.787 5.378 4.550 0.069 0.000 0.335 189 Y C -2.525 172.941 175.900 -0.724 0.000 1.287 189 Y CA -2.472 55.228 58.100 -0.667 0.000 1.068 189 Y CB 1.136 39.389 38.460 -0.345 0.000 1.340 189 Y HN 0.529 nan 8.280 nan 0.000 0.449 190 F N 0.817 120.807 119.950 0.066 0.000 2.551 190 F HA 0.576 5.145 4.527 0.069 0.000 0.316 190 F C 0.785 176.698 175.800 0.188 0.000 1.089 190 F CA -1.055 56.943 58.000 -0.002 0.000 0.915 190 F CB 2.529 41.526 39.000 -0.004 0.000 1.186 190 F HN 0.525 nan 8.300 nan 0.000 0.456 191 K N 0.228 120.771 120.400 0.239 0.000 2.296 191 K HA 0.033 4.395 4.320 0.069 0.000 0.200 191 K C -0.777 175.937 176.600 0.190 0.000 1.048 191 K CA 0.917 57.344 56.287 0.233 0.000 0.966 191 K CB 0.005 32.584 32.500 0.132 0.000 0.754 191 K HN 0.803 nan 8.250 nan 0.000 0.466 192 D N -3.319 117.118 120.400 0.061 0.000 2.710 192 D HA -0.046 4.635 4.640 0.069 0.000 0.276 192 D C 0.143 176.158 176.300 -0.476 0.000 1.267 192 D CA -0.730 53.197 54.000 -0.121 0.000 0.772 192 D CB 0.558 41.338 40.800 -0.033 0.000 1.299 192 D HN -0.296 nan 8.370 nan 0.000 0.421 193 Q N 0.163 119.624 119.800 -0.564 0.000 2.170 193 Q HA -0.114 4.268 4.340 0.069 0.000 0.203 193 Q C 1.741 177.550 176.000 -0.317 0.000 0.976 193 Q CA 2.334 57.812 55.803 -0.543 0.000 0.858 193 Q CB -0.305 28.264 28.738 -0.282 0.000 0.907 193 Q HN 0.489 nan 8.270 nan 0.000 0.433 194 S N -0.916 114.663 115.700 -0.203 0.000 2.383 194 S HA -0.086 4.426 4.470 0.069 0.000 0.227 194 S C 1.943 176.453 174.600 -0.150 0.000 1.026 194 S CA 1.092 59.208 58.200 -0.141 0.000 0.981 194 S CB -0.424 62.727 63.200 -0.082 0.000 0.818 194 S HN 0.508 nan 8.310 nan 0.000 0.472 195 A N 1.283 124.018 122.820 -0.141 0.000 1.933 195 A HA 0.292 4.654 4.320 0.069 0.000 0.218 195 A C 2.482 179.911 177.584 -0.258 0.000 1.175 195 A CA 1.696 53.685 52.037 -0.079 0.000 0.628 195 A CB -1.322 17.708 19.000 0.050 0.000 0.814 195 A HN 0.845 nan 8.150 nan 0.000 0.444 196 A N -0.197 122.278 122.820 -0.576 0.000 1.930 196 A HA -0.105 4.257 4.320 0.069 0.000 0.217 196 A C 1.904 179.112 177.584 -0.626 0.000 1.175 196 A CA 1.434 52.746 52.037 -1.207 0.000 0.627 196 A CB -0.373 18.024 19.000 -1.006 0.000 0.815 196 A HN 0.499 nan 8.150 nan 0.000 0.443 197 E N -0.112 119.879 120.200 -0.349 0.000 2.110 197 E HA -0.145 4.247 4.350 0.069 0.000 0.193 197 E C 1.774 178.292 176.600 -0.138 0.000 0.988 197 E CA 1.135 57.418 56.400 -0.195 0.000 0.804 197 E CB -0.304 29.315 29.700 -0.136 0.000 0.745 197 E HN 0.728 nan 8.360 nan 0.000 0.458 198 I N 0.028 120.521 120.570 -0.130 0.000 3.059 198 I HA -0.026 4.186 4.170 0.069 0.000 0.270 198 I C 1.365 177.463 176.117 -0.032 0.000 1.238 198 I CA 0.650 61.915 61.300 -0.060 0.000 1.478 198 I CB -0.022 37.957 38.000 -0.036 0.000 1.097 198 I HN 0.157 nan 8.210 nan 0.000 0.455 199 G N 1.618 110.380 108.800 -0.063 0.000 2.176 199 G HA2 -0.311 3.690 3.960 0.069 0.000 0.252 199 G HA3 -0.311 3.690 3.960 0.069 0.000 0.252 199 G C 0.069 175.076 174.900 0.178 0.000 1.024 199 G CA 0.363 45.502 45.100 0.064 0.000 0.755 199 G HN 0.461 nan 8.290 nan 0.000 0.507 200 D N 0.874 121.379 120.400 0.175 0.000 2.483 200 D HA 0.375 5.057 4.640 0.069 0.000 0.220 200 D C 0.832 177.237 176.300 0.176 0.000 1.173 200 D CA -0.148 53.937 54.000 0.141 0.000 0.964 200 D CB -0.026 40.819 40.800 0.075 0.000 1.046 200 D HN 0.414 nan 8.370 nan 0.000 0.517 201 K N 1.722 122.115 120.400 -0.011 0.000 2.249 201 K HA 0.322 4.684 4.320 0.069 0.000 0.280 201 K C -0.165 176.179 176.600 -0.428 0.000 1.033 201 K CA -0.483 55.536 56.287 -0.446 0.000 0.946 201 K CB 1.146 33.193 32.500 -0.755 0.000 1.005 201 K HN 0.210 nan 8.250 nan 0.000 0.469 202 S N 2.114 117.386 115.700 -0.714 0.000 2.457 202 S HA 0.269 4.781 4.470 0.069 0.000 0.289 202 S C -0.969 173.163 174.600 -0.779 0.000 1.163 202 S CA -0.829 56.969 58.200 -0.670 0.000 1.078 202 S CB 0.277 62.908 63.200 -0.948 0.000 0.987 202 S HN 0.351 nan 8.310 nan 0.000 0.482 203 W N 2.743 123.833 121.300 -0.351 0.000 2.438 203 W HA 0.621 5.323 4.660 0.069 0.000 0.324 203 W C -0.417 175.905 176.519 -0.329 0.000 1.119 203 W CA -0.587 56.529 57.345 -0.382 0.000 1.221 203 W CB 0.725 29.892 29.460 -0.488 0.000 1.253 203 W HN 0.318 nan 8.180 nan 0.000 0.555 204 L N 4.177 125.322 121.223 -0.129 0.000 2.381 204 L HA 0.509 4.891 4.340 0.069 0.000 0.274 204 L C -1.456 175.339 176.870 -0.125 0.000 0.988 204 L CA -1.407 53.424 54.840 -0.014 0.000 0.824 204 L CB 0.525 42.667 42.059 0.137 0.000 1.263 204 L HN 0.323 nan 8.230 nan 0.000 0.410 205 Y N 3.281 123.735 120.300 0.257 0.000 2.549 205 Y HA 0.513 5.105 4.550 0.069 0.000 0.339 205 Y C -0.104 175.927 175.900 0.219 0.000 1.053 205 Y CA -1.048 57.196 58.100 0.240 0.000 1.105 205 Y CB 1.557 40.146 38.460 0.215 0.000 1.258 205 Y HN 0.511 nan 8.280 nan 0.000 0.478 206 L N 2.960 124.424 121.223 0.402 0.000 2.593 206 L HA 0.021 4.403 4.340 0.069 0.000 0.287 206 L C 0.386 177.428 176.870 0.288 0.000 1.243 206 L CA 0.408 55.440 54.840 0.321 0.000 0.890 206 L CB 0.206 42.464 42.059 0.331 0.000 1.134 206 L HN 0.671 nan 8.230 nan 0.000 0.502 207 R N 3.371 124.022 120.500 0.251 0.000 2.234 207 R HA 0.290 4.672 4.340 0.069 0.000 0.324 207 R C -0.496 175.930 176.300 0.210 0.000 1.054 207 R CA -0.092 56.137 56.100 0.214 0.000 0.912 207 R CB 0.508 30.921 30.300 0.190 0.000 1.030 207 R HN 0.849 nan 8.270 nan 0.000 0.455 208 T N 2.673 117.334 114.554 0.178 0.000 2.889 208 T HA 0.373 4.765 4.350 0.069 0.000 0.291 208 T C 0.269 175.048 174.700 0.133 0.000 0.995 208 T CA -0.745 61.446 62.100 0.153 0.000 1.092 208 T CB 0.841 69.781 68.868 0.121 0.000 0.954 208 T HN 0.385 nan 8.240 nan 0.000 0.506 209 L N 1.743 123.042 121.223 0.125 0.000 2.334 209 L HA 0.552 4.934 4.340 0.069 0.000 0.273 209 L C 0.387 177.310 176.870 0.088 0.000 1.013 209 L CA -1.363 53.549 54.840 0.119 0.000 0.816 209 L CB 1.915 44.060 42.059 0.144 0.000 1.278 209 L HN 0.656 nan 8.230 nan 0.000 0.431 210 K N 0.676 121.127 120.400 0.085 0.000 2.185 210 K HA 0.092 4.453 4.320 0.069 0.000 0.271 210 K C 0.532 177.173 176.600 0.068 0.000 1.013 210 K CA -0.460 55.866 56.287 0.065 0.000 0.943 210 K CB 1.122 33.659 32.500 0.062 0.000 0.998 210 K HN 0.350 nan 8.250 nan 0.000 0.468 211 Q N 2.600 122.428 119.800 0.046 0.000 2.118 211 Q HA -0.283 4.099 4.340 0.069 0.000 0.211 211 Q C 1.500 177.544 176.000 0.073 0.000 0.998 211 Q CA 2.236 58.065 55.803 0.043 0.000 0.872 211 Q CB -0.100 28.648 28.738 0.018 0.000 0.925 211 Q HN 0.717 nan 8.270 nan 0.000 0.414 212 E N -0.389 119.853 120.200 0.070 0.000 2.401 212 E HA -0.211 4.180 4.350 0.069 0.000 0.199 212 E C 1.179 177.845 176.600 0.110 0.000 1.023 212 E CA 1.396 57.844 56.400 0.081 0.000 0.859 212 E CB -0.131 29.606 29.700 0.061 0.000 0.780 212 E HN 0.646 nan 8.360 nan 0.000 0.523 213 E N 0.381 120.656 120.200 0.124 0.000 2.276 213 E HA -0.035 4.357 4.350 0.069 0.000 0.193 213 E C 1.806 178.525 176.600 0.197 0.000 0.983 213 E CA -0.086 56.410 56.400 0.159 0.000 0.861 213 E CB 0.205 29.992 29.700 0.144 0.000 0.817 213 E HN 0.230 nan 8.360 nan 0.000 0.485 214 E N 0.528 120.848 120.200 0.200 0.000 2.086 214 E HA -0.213 4.178 4.350 0.069 0.000 0.200 214 E C 2.035 178.880 176.600 0.408 0.000 1.012 214 E CA 1.613 58.177 56.400 0.274 0.000 0.812 214 E CB -0.232 29.578 29.700 0.184 0.000 0.743 214 E HN 0.207 nan 8.360 nan 0.000 0.453 215 T N -0.388 114.390 114.554 0.374 0.000 2.732 215 T HA -0.149 4.243 4.350 0.069 0.000 0.261 215 T C 1.795 176.557 174.700 0.103 0.000 1.040 215 T CA 1.644 63.880 62.100 0.226 0.000 1.145 215 T CB -0.394 68.575 68.868 0.168 0.000 0.866 215 T HN 0.312 nan 8.240 nan 0.000 0.427 216 H N 0.995 120.102 119.070 0.063 0.000 2.357 216 H HA 0.081 4.679 4.556 0.070 0.000 0.301 216 H C 1.933 177.295 175.328 0.057 0.000 1.082 216 H CA 1.222 57.292 56.048 0.037 0.000 1.342 216 H CB -0.334 29.454 29.762 0.044 0.000 1.389 216 H HN 0.193 nan 8.280 nan 0.000 0.511 217 I N 0.165 120.711 120.570 -0.040 0.000 2.333 217 I HA -0.119 4.092 4.170 0.069 0.000 0.246 217 I C 2.183 178.321 176.117 0.035 0.000 1.106 217 I CA 0.717 61.977 61.300 -0.068 0.000 1.411 217 I CB -0.685 37.362 38.000 0.077 0.000 1.082 217 I HN 0.261 nan 8.210 nan 0.000 0.420 218 R N 0.945 121.516 120.500 0.118 0.000 2.096 218 R HA -0.149 4.232 4.340 0.069 0.000 0.235 218 R C 1.886 178.224 176.300 0.063 0.000 1.127 218 R CA 0.927 57.114 56.100 0.145 0.000 0.968 218 R CB -1.267 29.078 30.300 0.074 0.000 0.861 218 R HN 0.503 nan 8.270 nan 0.000 0.440 219 N N 1.297 119.958 118.700 -0.066 0.000 2.120 219 N HA -0.160 4.622 4.740 0.069 0.000 0.188 219 N C 1.373 176.834 175.510 -0.083 0.000 1.024 219 N CA 1.135 54.126 53.050 -0.100 0.000 0.852 219 N CB 0.155 38.569 38.487 -0.122 0.000 1.003 219 N HN 0.375 nan 8.380 nan 0.000 0.424 220 E N 0.344 120.464 120.200 -0.133 0.000 2.110 220 E HA -0.174 4.217 4.350 0.069 0.000 0.193 220 E C 2.047 178.602 176.600 -0.075 0.000 0.988 220 E CA 0.855 57.175 56.400 -0.133 0.000 0.804 220 E CB -0.007 29.561 29.700 -0.219 0.000 0.745 220 E HN 0.519 nan 8.360 nan 0.000 0.458 221 Q N 0.230 120.020 119.800 -0.016 0.000 2.079 221 Q HA -0.100 4.281 4.340 0.069 0.000 0.200 221 Q C 2.362 178.271 176.000 -0.152 0.000 0.974 221 Q CA 0.895 56.680 55.803 -0.029 0.000 0.840 221 Q CB -0.035 28.799 28.738 0.161 0.000 0.898 221 Q HN 0.127 nan 8.270 nan 0.000 0.430 222 V N 0.888 120.787 119.914 -0.025 0.000 2.427 222 V HA -0.262 3.900 4.120 0.069 0.000 0.248 222 V C 2.117 178.119 176.094 -0.154 0.000 1.051 222 V CA 1.634 63.874 62.300 -0.100 0.000 1.048 222 V CB -0.215 31.634 31.823 0.043 0.000 0.666 222 V HN 0.275 nan 8.190 nan 0.000 0.456 223 R N -0.530 119.902 120.500 -0.113 0.000 2.073 223 R HA -0.224 4.157 4.340 0.069 0.000 0.234 223 R C 2.392 178.629 176.300 -0.105 0.000 1.134 223 R CA 2.116 58.155 56.100 -0.102 0.000 0.952 223 R CB -0.394 29.860 30.300 -0.077 0.000 0.850 223 R HN 0.680 nan 8.270 nan 0.000 0.433 224 Q N 0.771 120.503 119.800 -0.113 0.000 2.084 224 Q HA -0.182 4.200 4.340 0.069 0.000 0.202 224 Q C 2.019 177.943 176.000 -0.126 0.000 0.978 224 Q CA 1.520 57.264 55.803 -0.099 0.000 0.844 224 Q CB 0.059 28.741 28.738 -0.094 0.000 0.898 224 Q HN 0.214 nan 8.270 nan 0.000 0.426 225 R N 0.014 120.361 120.500 -0.255 0.000 2.080 225 R HA -0.172 4.209 4.340 0.069 0.000 0.236 225 R C 2.434 178.625 176.300 -0.181 0.000 1.137 225 R CA 1.433 57.297 56.100 -0.393 0.000 0.943 225 R CB -0.603 29.209 30.300 -0.814 0.000 0.846 225 R HN 0.403 nan 8.270 nan 0.000 0.431 226 A N 1.777 124.488 122.820 -0.181 0.000 1.873 226 A HA -0.296 4.065 4.320 0.069 0.000 0.218 226 A C 2.081 179.635 177.584 -0.050 0.000 1.193 226 A CA 2.039 53.999 52.037 -0.127 0.000 0.629 226 A CB -0.612 18.314 19.000 -0.124 0.000 0.826 226 A HN 0.380 nan 8.150 nan 0.000 0.447 227 K N -0.112 120.264 120.400 -0.041 0.000 2.103 227 K HA -0.213 4.149 4.320 0.069 0.000 0.207 227 K C 1.769 178.383 176.600 0.024 0.000 1.048 227 K CA 1.815 58.099 56.287 -0.004 0.000 0.930 227 K CB -0.265 32.224 32.500 -0.017 0.000 0.716 227 K HN 0.622 nan 8.250 nan 0.000 0.444 228 E N 0.170 120.388 120.200 0.031 0.000 2.110 228 E HA -0.168 4.224 4.350 0.069 0.000 0.193 228 E C 2.195 178.840 176.600 0.074 0.000 0.988 228 E CA 1.394 57.833 56.400 0.066 0.000 0.804 228 E CB -0.105 29.675 29.700 0.134 0.000 0.745 228 E HN 0.415 nan 8.360 nan 0.000 0.458 229 C N 0.154 119.496 119.300 0.071 0.000 2.446 229 C HA -0.068 4.433 4.460 0.069 0.000 0.277 229 C C 2.966 178.097 174.990 0.236 0.000 1.275 229 C CA 0.625 59.694 59.018 0.086 0.000 1.727 229 C CB -0.692 26.999 27.740 -0.080 0.000 2.010 229 C HN 0.387 nan 8.230 nan 0.000 0.486 230 S N -0.067 115.762 115.700 0.214 0.000 2.368 230 S HA -0.244 4.268 4.470 0.069 0.000 0.225 230 S C 1.927 176.605 174.600 0.129 0.000 1.030 230 S CA 1.537 59.884 58.200 0.245 0.000 0.999 230 S CB -0.422 62.871 63.200 0.156 0.000 0.844 230 S HN 0.736 nan 8.310 nan 0.000 0.459 231 Q N 0.650 120.505 119.800 0.092 0.000 2.083 231 Q HA -0.035 4.346 4.340 0.069 0.000 0.198 231 Q C 2.244 178.289 176.000 0.074 0.000 0.969 231 Q CA 1.210 57.052 55.803 0.065 0.000 0.838 231 Q CB -0.332 28.436 28.738 0.049 0.000 0.900 231 Q HN 0.533 nan 8.270 nan 0.000 0.436 232 A N 0.931 123.803 122.820 0.087 0.000 1.908 232 A HA -0.203 4.159 4.320 0.069 0.000 0.218 232 A C 1.995 179.627 177.584 0.080 0.000 1.181 232 A CA 1.441 53.529 52.037 0.086 0.000 0.627 232 A CB -0.871 18.178 19.000 0.081 0.000 0.818 232 A HN 0.502 nan 8.150 nan 0.000 0.445 233 L N 0.171 121.454 121.223 0.100 0.000 2.012 233 L HA -0.145 4.237 4.340 0.069 0.000 0.210 233 L C 2.494 179.347 176.870 -0.028 0.000 1.073 233 L CA 2.705 57.554 54.840 0.015 0.000 0.748 233 L CB -0.952 41.039 42.059 -0.112 0.000 0.891 233 L HN 0.302 nan 8.230 nan 0.000 0.431 234 S N -0.460 115.235 115.700 -0.008 0.000 2.370 234 S HA -0.189 4.323 4.470 0.069 0.000 0.226 234 S C 1.820 176.421 174.600 0.002 0.000 1.033 234 S CA 1.516 59.709 58.200 -0.012 0.000 1.011 234 S CB -0.645 62.562 63.200 0.011 0.000 0.852 234 S HN 0.477 nan 8.310 nan 0.000 0.457 235 L N 1.739 122.981 121.223 0.033 0.000 1.989 235 L HA -0.087 4.294 4.340 0.069 0.000 0.211 235 L C 1.913 178.783 176.870 -0.001 0.000 1.071 235 L CA 1.737 56.601 54.840 0.040 0.000 0.749 235 L CB -0.764 41.349 42.059 0.089 0.000 0.890 235 L HN 0.231 nan 8.230 nan 0.000 0.431 236 I N -1.024 119.546 120.570 0.001 0.000 2.226 236 I HA -0.306 3.906 4.170 0.069 0.000 0.245 236 I C 2.415 178.504 176.117 -0.048 0.000 1.100 236 I CA 1.225 62.517 61.300 -0.013 0.000 1.374 236 I CB -0.407 37.598 38.000 0.008 0.000 1.057 236 I HN 0.225 nan 8.210 nan 0.000 0.413 237 L N 0.044 121.223 121.223 -0.072 0.000 2.042 237 L HA -0.260 4.122 4.340 0.069 0.000 0.210 237 L C 2.172 178.967 176.870 -0.126 0.000 1.076 237 L CA 1.337 56.096 54.840 -0.136 0.000 0.749 237 L CB -0.779 41.195 42.059 -0.143 0.000 0.893 237 L HN 0.291 nan 8.230 nan 0.000 0.432 238 D N 0.295 120.659 120.400 -0.060 0.000 2.097 238 D HA -0.172 4.509 4.640 0.069 0.000 0.195 238 D C 2.229 178.515 176.300 -0.024 0.000 0.989 238 D CA 1.366 55.351 54.000 -0.025 0.000 0.827 238 D CB -0.198 40.593 40.800 -0.016 0.000 0.966 238 D HN 0.318 nan 8.370 nan 0.000 0.456 239 I N 0.824 121.364 120.570 -0.050 0.000 2.226 239 I HA -0.255 3.956 4.170 0.069 0.000 0.245 239 I C 2.084 178.192 176.117 -0.015 0.000 1.100 239 I CA 1.133 62.404 61.300 -0.049 0.000 1.374 239 I CB -0.308 37.656 38.000 -0.060 0.000 1.057 239 I HN -0.079 nan 8.210 nan 0.000 0.413 240 D N 0.521 120.902 120.400 -0.031 0.000 2.190 240 D HA -0.259 4.423 4.640 0.069 0.000 0.200 240 D C 1.650 178.013 176.300 0.105 0.000 0.992 240 D CA 1.646 55.632 54.000 -0.024 0.000 0.854 240 D CB -0.100 40.620 40.800 -0.134 0.000 0.936 240 D HN 0.494 nan 8.370 nan 0.000 0.462 241 H N -2.402 116.647 119.070 -0.034 0.000 2.469 241 H HA 0.366 4.964 4.556 0.070 0.000 0.286 241 H C 0.956 176.262 175.328 -0.037 0.000 1.106 241 H CA -0.085 55.943 56.048 -0.033 0.000 1.055 241 H CB 0.737 30.481 29.762 -0.030 0.000 1.618 241 H HN 0.252 nan 8.280 nan 0.000 0.559 242 G N 1.605 110.442 108.800 0.062 0.000 2.175 242 G HA2 -0.284 3.717 3.960 0.069 0.000 0.244 242 G HA3 -0.284 3.717 3.960 0.069 0.000 0.244 242 G C 0.319 175.208 174.900 -0.017 0.000 0.982 242 G CA -0.247 44.856 45.100 0.005 0.000 0.641 242 G HN 0.359 nan 8.290 nan 0.000 0.527 243 K N 2.022 122.410 120.400 -0.020 0.000 2.447 243 K HA 0.283 4.644 4.320 0.069 0.000 0.281 243 K C -1.840 174.701 176.600 -0.097 0.000 1.031 243 K CA -0.877 55.379 56.287 -0.051 0.000 1.019 243 K CB 0.679 33.144 32.500 -0.059 0.000 0.918 243 K HN 0.204 nan 8.250 nan 0.000 0.476 244 P HA 0.135 nan 4.420 nan 0.000 0.279 244 P C -1.013 176.166 177.300 -0.202 0.000 1.239 244 P CA -0.453 62.582 63.100 -0.108 0.000 0.789 244 P CB 1.344 33.008 31.700 -0.060 0.000 0.933 245 V N 3.490 123.255 119.914 -0.248 0.000 2.808 245 V HA 0.296 4.457 4.120 0.069 0.000 0.308 245 V C -0.193 175.747 176.094 -0.257 0.000 1.099 245 V CA -0.689 61.306 62.300 -0.508 0.000 0.920 245 V CB 2.546 33.970 31.823 -0.666 0.000 1.014 245 V HN 0.494 nan 8.190 nan 0.000 0.425 246 K N 3.879 124.215 120.400 -0.107 0.000 2.334 246 K HA 0.352 4.714 4.320 0.069 0.000 0.265 246 K C 0.014 176.765 176.600 0.252 0.000 1.039 246 K CA -0.565 55.789 56.287 0.111 0.000 0.920 246 K CB 0.473 33.082 32.500 0.181 0.000 1.160 246 K HN 0.685 nan 8.250 nan 0.000 0.451 247 N N 2.890 121.677 118.700 0.144 0.000 2.365 247 N HA -0.101 4.681 4.740 0.069 0.000 0.265 247 N C 0.691 176.303 175.510 0.170 0.000 1.288 247 N CA 0.325 53.484 53.050 0.181 0.000 0.869 247 N CB 1.122 39.679 38.487 0.118 0.000 1.071 247 N HN 0.685 nan 8.380 nan 0.000 0.480 248 A N 4.924 127.859 122.820 0.191 0.000 2.070 248 A HA -0.005 4.356 4.320 0.069 0.000 0.220 248 A C 0.941 178.525 177.584 0.000 0.000 1.159 248 A CA 0.734 52.812 52.037 0.070 0.000 0.656 248 A CB -0.205 18.877 19.000 0.138 0.000 0.800 248 A HN 0.669 nan 8.150 nan 0.000 0.453 249 L N 0.403 121.697 121.223 0.119 0.000 2.292 249 L HA 0.293 4.675 4.340 0.069 0.000 0.284 249 L C -0.550 176.384 176.870 0.107 0.000 1.065 249 L CA -0.727 54.203 54.840 0.150 0.000 0.806 249 L CB 1.068 43.280 42.059 0.255 0.000 1.175 249 L HN 0.074 nan 8.230 nan 0.000 0.431 250 D N 4.680 125.132 120.400 0.087 0.000 2.422 250 D HA 0.436 5.117 4.640 0.069 0.000 0.227 250 D C -0.761 175.597 176.300 0.097 0.000 1.190 250 D CA 0.109 54.150 54.000 0.069 0.000 0.905 250 D CB 0.251 41.075 40.800 0.041 0.000 1.034 250 D HN 0.297 nan 8.370 nan 0.000 0.507 251 L N 3.142 124.415 121.223 0.083 0.000 2.354 251 L HA 0.373 4.755 4.340 0.069 0.000 0.264 251 L C 1.245 178.137 176.870 0.037 0.000 1.008 251 L CA -1.075 53.805 54.840 0.066 0.000 0.819 251 L CB 1.774 43.846 42.059 0.022 0.000 1.339 251 L HN 0.062 nan 8.230 nan 0.000 0.420 252 K N 1.022 121.431 120.400 0.015 0.000 2.283 252 K HA -0.016 4.346 4.320 0.069 0.000 0.202 252 K C 0.202 176.812 176.600 0.015 0.000 1.048 252 K CA 0.681 56.976 56.287 0.014 0.000 0.948 252 K CB -0.172 32.339 32.500 0.018 0.000 0.742 252 K HN 0.353 nan 8.250 nan 0.000 0.458 253 F N 1.474 121.335 119.950 -0.148 0.000 2.504 253 F HA 0.071 4.640 4.527 0.070 0.000 0.369 253 F C 0.073 175.801 175.800 -0.119 0.000 1.082 253 F CA -0.917 56.992 58.000 -0.151 0.000 1.216 253 F CB 0.431 39.302 39.000 -0.216 0.000 1.108 253 F HN -0.064 nan 8.300 nan 0.000 0.554 254 D N 6.920 127.031 120.400 -0.483 0.000 2.339 254 D HA 0.083 4.765 4.640 0.069 0.000 0.241 254 D C 1.035 177.135 176.300 -0.333 0.000 1.183 254 D CA -0.278 53.541 54.000 -0.301 0.000 0.859 254 D CB 0.841 41.485 40.800 -0.259 0.000 1.067 254 D HN 0.503 nan 8.370 nan 0.000 0.484 255 M N 2.372 121.939 119.600 -0.056 0.000 2.435 255 M HA -0.107 4.415 4.480 0.069 0.000 0.262 255 M C 1.379 177.647 176.300 -0.054 0.000 1.065 255 M CA 0.946 56.265 55.300 0.031 0.000 1.076 255 M CB -0.496 32.125 32.600 0.036 0.000 1.403 255 M HN 0.583 nan 8.290 nan 0.000 0.454 256 E N 0.172 120.307 120.200 -0.108 0.000 2.267 256 E HA -0.224 4.168 4.350 0.069 0.000 0.197 256 E C 1.835 178.368 176.600 -0.111 0.000 0.998 256 E CA 0.908 57.248 56.400 -0.100 0.000 0.830 256 E CB -0.142 29.499 29.700 -0.099 0.000 0.751 256 E HN 0.666 nan 8.360 nan 0.000 0.491 257 Q N 0.134 119.819 119.800 -0.191 0.000 2.226 257 Q HA -0.114 4.268 4.340 0.069 0.000 0.204 257 Q C 2.104 178.069 176.000 -0.059 0.000 0.975 257 Q CA 0.794 56.488 55.803 -0.181 0.000 0.866 257 Q CB -0.088 28.423 28.738 -0.378 0.000 0.915 257 Q HN 0.336 nan 8.270 nan 0.000 0.440 258 L N 0.603 121.817 121.223 -0.015 0.000 2.478 258 L HA -0.011 4.370 4.340 0.069 0.000 0.223 258 L C 0.943 177.821 176.870 0.013 0.000 1.140 258 L CA 0.194 55.053 54.840 0.031 0.000 0.842 258 L CB -0.171 41.916 42.059 0.047 0.000 0.953 258 L HN 0.052 nan 8.230 nan 0.000 0.452 259 K N 1.474 121.870 120.400 -0.006 0.000 2.472 259 K HA -0.087 4.274 4.320 0.069 0.000 0.280 259 K C -0.039 176.570 176.600 0.015 0.000 1.028 259 K CA 0.249 56.539 56.287 0.005 0.000 1.045 259 K CB 0.206 32.699 32.500 -0.012 0.000 0.902 259 K HN 0.120 nan 8.250 nan 0.000 0.478 260 D N 2.265 122.691 120.400 0.042 0.000 2.723 260 D HA -0.160 4.522 4.640 0.069 0.000 0.236 260 D C 0.099 176.396 176.300 -0.005 0.000 1.138 260 D CA 1.406 55.428 54.000 0.036 0.000 0.676 260 D CB -1.281 39.532 40.800 0.021 0.000 1.069 260 D HN 0.630 nan 8.370 nan 0.000 0.430 261 S N -1.627 114.073 115.700 0.001 0.000 2.540 261 S HA 0.185 4.697 4.470 0.069 0.000 0.222 261 S C 0.658 175.253 174.600 -0.007 0.000 1.008 261 S CA -0.460 57.738 58.200 -0.002 0.000 0.939 261 S CB 1.027 64.287 63.200 0.100 0.000 0.865 261 S HN 0.201 nan 8.310 nan 0.000 0.499 262 I N 3.204 123.767 120.570 -0.012 0.000 2.359 262 I HA 0.410 4.622 4.170 0.069 0.000 0.294 262 I C -0.392 175.699 176.117 -0.043 0.000 0.987 262 I CA -0.672 60.623 61.300 -0.008 0.000 1.225 262 I CB 1.187 39.170 38.000 -0.027 0.000 1.366 262 I HN 0.127 nan 8.210 nan 0.000 0.466 263 D N 6.388 126.768 120.400 -0.034 0.000 2.374 263 D HA 0.135 4.817 4.640 0.069 0.000 0.240 263 D C 1.172 177.455 176.300 -0.029 0.000 1.229 263 D CA -0.127 53.850 54.000 -0.038 0.000 0.895 263 D CB 0.659 41.434 40.800 -0.042 0.000 1.046 263 D HN 0.392 nan 8.370 nan 0.000 0.498 264 R N 2.193 122.664 120.500 -0.048 0.000 2.235 264 R HA -0.033 4.349 4.340 0.069 0.000 0.213 264 R C 1.178 177.447 176.300 -0.053 0.000 1.059 264 R CA 0.765 56.822 56.100 -0.071 0.000 0.997 264 R CB 0.367 30.605 30.300 -0.104 0.000 0.884 264 R HN 0.502 nan 8.270 nan 0.000 0.462 265 E N 0.453 120.636 120.200 -0.028 0.000 2.478 265 E HA -0.004 4.388 4.350 0.069 0.000 0.194 265 E C -0.065 176.536 176.600 0.002 0.000 1.045 265 E CA 0.442 56.833 56.400 -0.017 0.000 0.868 265 E CB 0.394 30.088 29.700 -0.009 0.000 0.885 265 E HN 0.133 nan 8.360 nan 0.000 0.505 266 K N 1.526 121.934 120.400 0.014 0.000 2.459 266 K HA 0.367 4.729 4.320 0.069 0.000 0.218 266 K C -0.798 175.868 176.600 0.111 0.000 1.067 266 K CA -0.048 56.274 56.287 0.059 0.000 1.045 266 K CB 0.727 33.252 32.500 0.042 0.000 1.623 266 K HN -0.039 nan 8.250 nan 0.000 0.509 267 I N 1.544 122.175 120.570 0.102 0.000 2.466 267 I HA 0.463 4.675 4.170 0.069 0.000 0.289 267 I C -0.509 175.746 176.117 0.231 0.000 1.026 267 I CA -0.841 60.529 61.300 0.115 0.000 1.078 267 I CB 1.961 39.916 38.000 -0.075 0.000 1.249 267 I HN 0.339 nan 8.210 nan 0.000 0.429 268 A N 5.460 128.471 122.820 0.318 0.000 2.413 268 A HA 0.832 5.194 4.320 0.069 0.000 0.307 268 A C -1.381 176.401 177.584 0.330 0.000 1.087 268 A CA -0.655 51.575 52.037 0.321 0.000 0.750 268 A CB 2.201 21.346 19.000 0.242 0.000 1.296 268 A HN 0.453 nan 8.150 nan 0.000 0.423 269 V N 2.787 122.764 119.914 0.104 0.000 2.513 269 V HA 0.761 4.923 4.120 0.069 0.000 0.299 269 V C -0.835 175.136 176.094 -0.206 0.000 1.035 269 V CA -0.525 61.662 62.300 -0.188 0.000 0.889 269 V CB 1.110 32.485 31.823 -0.746 0.000 0.988 269 V HN 0.728 nan 8.190 nan 0.000 0.440 270 I N 4.806 125.215 120.570 -0.268 0.000 2.994 270 I HA 0.908 5.120 4.170 0.069 0.000 0.306 270 I C 0.088 175.720 176.117 -0.809 0.000 1.195 270 I CA -0.629 60.448 61.300 -0.372 0.000 1.001 270 I CB 2.543 40.456 38.000 -0.145 0.000 1.244 270 I HN 0.825 nan 8.210 nan 0.000 0.437 271 G N 1.545 109.787 108.800 -0.931 0.000 2.519 271 G HA2 0.256 4.258 3.960 0.069 0.000 0.292 271 G HA3 0.256 4.258 3.960 0.069 0.000 0.292 271 G C -2.310 172.185 174.900 -0.675 0.000 1.507 271 G CA -0.550 43.858 45.100 -1.154 0.000 0.806 271 G HN 0.746 nan 8.290 nan 0.000 0.523 272 H N 0.984 119.657 119.070 -0.661 0.000 2.481 272 H HA 0.598 5.195 4.556 0.068 0.000 0.333 272 H C 0.836 176.076 175.328 -0.145 0.000 1.066 272 H CA 0.666 56.508 56.048 -0.343 0.000 1.209 272 H CB 1.730 31.406 29.762 -0.143 0.000 1.445 272 H HN 1.255 nan 8.280 nan 0.000 0.488 273 S N 3.862 119.262 115.700 -0.500 0.000 4.155 273 S HA -0.332 4.180 4.470 0.069 0.000 0.604 273 S C 1.419 176.119 174.600 0.167 0.000 1.871 273 S CA 1.259 59.304 58.200 -0.258 0.000 4.248 273 S CB -1.877 60.996 63.200 -0.546 0.000 0.206 273 S HN 0.785 nan 8.310 nan 0.000 0.460 274 F N 2.308 122.404 119.950 0.243 0.000 2.141 274 F HA -0.117 4.450 4.527 0.068 0.000 0.300 274 F C 2.369 178.145 175.800 -0.041 0.000 1.079 274 F CA 1.609 59.752 58.000 0.237 0.000 1.264 274 F CB -0.707 38.447 39.000 0.257 0.000 1.011 274 F HN 0.581 nan 8.300 nan 0.000 0.487 275 G N -0.920 107.908 108.800 0.047 0.000 2.448 275 G HA2 -0.133 3.868 3.960 0.069 0.000 0.218 275 G HA3 -0.133 3.868 3.960 0.069 0.000 0.218 275 G C 1.726 176.481 174.900 -0.240 0.000 1.135 275 G CA 0.626 45.603 45.100 -0.204 0.000 0.784 275 G HN 0.522 nan 8.290 nan 0.000 0.543 276 G N 1.373 110.074 108.800 -0.165 0.000 2.433 276 G HA2 0.002 4.003 3.960 0.069 0.000 0.216 276 G HA3 0.002 4.003 3.960 0.069 0.000 0.216 276 G C 2.089 176.937 174.900 -0.087 0.000 1.186 276 G CA 1.580 46.593 45.100 -0.143 0.000 0.779 276 G HN 0.587 nan 8.290 nan 0.000 0.543 277 A N 0.203 123.023 122.820 0.000 0.000 1.917 277 A HA -0.102 4.260 4.320 0.069 0.000 0.219 277 A C 2.526 180.050 177.584 -0.100 0.000 1.182 277 A CA 2.678 54.698 52.037 -0.029 0.000 0.633 277 A CB -1.065 17.944 19.000 0.015 0.000 0.819 277 A HN 0.335 nan 8.150 nan 0.000 0.448 278 T N -0.438 114.040 114.554 -0.127 0.000 2.777 278 T HA -0.107 4.284 4.350 0.069 0.000 0.266 278 T C 1.868 176.406 174.700 -0.269 0.000 1.040 278 T CA 1.354 63.317 62.100 -0.228 0.000 1.141 278 T CB -0.516 68.163 68.868 -0.314 0.000 0.868 278 T HN 0.168 nan 8.240 nan 0.000 0.444 279 V N 1.430 121.168 119.914 -0.293 0.000 2.250 279 V HA -0.243 3.919 4.120 0.069 0.000 0.253 279 V C 2.338 178.265 176.094 -0.279 0.000 1.065 279 V CA 1.838 63.943 62.300 -0.325 0.000 1.039 279 V CB -0.592 31.032 31.823 -0.331 0.000 0.647 279 V HN 0.476 nan 8.190 nan 0.000 0.446 280 I N -0.957 119.476 120.570 -0.228 0.000 2.233 280 I HA -0.234 3.978 4.170 0.069 0.000 0.243 280 I C 2.591 178.585 176.117 -0.204 0.000 1.093 280 I CA 1.497 62.673 61.300 -0.206 0.000 1.380 280 I CB -0.354 37.545 38.000 -0.168 0.000 1.067 280 I HN 0.305 nan 8.210 nan 0.000 0.413 281 Q N 0.745 120.423 119.800 -0.203 0.000 2.030 281 Q HA -0.197 4.184 4.340 0.069 0.000 0.204 281 Q C 2.141 178.042 176.000 -0.166 0.000 0.986 281 Q CA 2.729 58.423 55.803 -0.183 0.000 0.843 281 Q CB -0.487 28.147 28.738 -0.172 0.000 0.904 281 Q HN 0.428 nan 8.270 nan 0.000 0.420 282 T N 0.994 115.422 114.554 -0.210 0.000 2.708 282 T HA -0.125 4.267 4.350 0.069 0.000 0.266 282 T C 1.779 176.384 174.700 -0.158 0.000 1.037 282 T CA 1.388 63.354 62.100 -0.224 0.000 1.146 282 T CB -0.384 68.218 68.868 -0.443 0.000 0.865 282 T HN 0.222 nan 8.240 nan 0.000 0.435 283 L N 1.610 122.723 121.223 -0.184 0.000 2.013 283 L HA -0.189 4.193 4.340 0.069 0.000 0.212 283 L C 2.963 179.807 176.870 -0.043 0.000 1.073 283 L CA 1.769 56.558 54.840 -0.085 0.000 0.753 283 L CB -0.862 41.128 42.059 -0.114 0.000 0.890 283 L HN 0.432 nan 8.230 nan 0.000 0.432 284 S N -1.004 114.649 115.700 -0.079 0.000 2.419 284 S HA -0.184 4.328 4.470 0.069 0.000 0.233 284 S C 1.628 176.206 174.600 -0.036 0.000 1.016 284 S CA 1.249 59.409 58.200 -0.066 0.000 0.974 284 S CB -0.198 62.940 63.200 -0.104 0.000 0.786 284 S HN 0.532 nan 8.310 nan 0.000 0.492 285 E N 0.214 120.398 120.200 -0.026 0.000 2.364 285 E HA 0.155 4.546 4.350 0.069 0.000 0.196 285 E C -0.430 176.192 176.600 0.037 0.000 0.990 285 E CA 0.251 56.648 56.400 -0.003 0.000 0.886 285 E CB 0.294 29.987 29.700 -0.012 0.000 0.866 285 E HN 0.389 nan 8.360 nan 0.000 0.493 286 D N 0.306 120.755 120.400 0.082 0.000 2.402 286 D HA 0.066 4.748 4.640 0.069 0.000 0.252 286 D C 0.341 176.740 176.300 0.165 0.000 1.294 286 D CA -0.164 53.926 54.000 0.151 0.000 0.948 286 D CB 1.012 41.997 40.800 0.307 0.000 1.202 286 D HN -0.238 nan 8.370 nan 0.000 0.561 287 Q N 1.958 121.802 119.800 0.074 0.000 2.488 287 Q HA 0.036 4.418 4.340 0.069 0.000 0.211 287 Q C 1.433 177.443 176.000 0.017 0.000 0.967 287 Q CA 0.503 56.336 55.803 0.049 0.000 0.926 287 Q CB 0.142 28.893 28.738 0.021 0.000 0.992 287 Q HN 0.504 nan 8.270 nan 0.000 0.506 288 R N -0.528 119.944 120.500 -0.047 0.000 2.148 288 R HA -0.015 4.367 4.340 0.069 0.000 0.227 288 R C 0.079 176.255 176.300 -0.208 0.000 1.103 288 R CA 0.303 56.302 56.100 -0.169 0.000 0.983 288 R CB -0.061 30.065 30.300 -0.291 0.000 0.874 288 R HN 0.074 nan 8.270 nan 0.000 0.451 289 F N 0.951 120.901 119.950 0.001 0.000 2.472 289 F HA 0.132 4.699 4.527 0.066 0.000 0.364 289 F C 1.381 177.186 175.800 0.009 0.000 1.090 289 F CA -0.138 57.866 58.000 0.007 0.000 1.188 289 F CB 0.838 39.832 39.000 -0.011 0.000 1.105 289 F HN -0.313 nan 8.300 nan 0.000 0.536 290 R N 1.913 122.524 120.500 0.186 0.000 2.290 290 R HA 0.196 4.578 4.340 0.069 0.000 0.197 290 R C -0.166 176.201 176.300 0.112 0.000 0.913 290 R CA 0.307 56.475 56.100 0.115 0.000 1.040 290 R CB -0.580 29.773 30.300 0.090 0.000 0.992 290 R HN 0.720 nan 8.270 nan 0.000 0.500 291 C N -4.069 115.322 119.300 0.152 0.000 3.275 291 C HA 0.865 5.367 4.460 0.069 0.000 0.340 291 C C -0.220 174.846 174.990 0.126 0.000 1.366 291 C CA -0.954 58.148 59.018 0.140 0.000 1.227 291 C CB 1.497 29.356 27.740 0.198 0.000 1.512 291 C HN 0.290 nan 8.230 nan 0.000 0.461 292 G N 0.323 109.167 108.800 0.074 0.000 2.571 292 G HA2 0.782 4.783 3.960 0.069 0.000 0.304 292 G HA3 0.782 4.783 3.960 0.069 0.000 0.304 292 G C -1.557 173.242 174.900 -0.168 0.000 1.314 292 G CA -0.731 44.317 45.100 -0.085 0.000 0.975 292 G HN 0.995 nan 8.290 nan 0.000 0.485 293 I N 1.614 122.043 120.570 -0.236 0.000 2.476 293 I HA 0.439 4.651 4.170 0.069 0.000 0.281 293 I C 0.242 176.120 176.117 -0.398 0.000 1.040 293 I CA -0.840 60.250 61.300 -0.350 0.000 1.094 293 I CB 2.045 39.888 38.000 -0.261 0.000 1.219 293 I HN 0.561 nan 8.210 nan 0.000 0.450 294 A N 8.097 130.642 122.820 -0.458 0.000 2.260 294 A HA 0.674 5.036 4.320 0.069 0.000 0.312 294 A C -0.393 176.979 177.584 -0.354 0.000 1.321 294 A CA -0.370 51.447 52.037 -0.368 0.000 0.928 294 A CB 0.223 19.046 19.000 -0.295 0.000 1.158 294 A HN 0.726 nan 8.150 nan 0.000 0.542 295 L N 2.651 123.628 121.223 -0.411 0.000 2.268 295 L HA 0.225 4.607 4.340 0.069 0.000 0.289 295 L C -0.010 176.519 176.870 -0.569 0.000 1.064 295 L CA -0.482 53.976 54.840 -0.637 0.000 0.824 295 L CB 0.393 42.071 42.059 -0.635 0.000 1.202 295 L HN 0.788 nan 8.230 nan 0.000 0.433 296 D N 3.128 123.233 120.400 -0.492 0.000 2.740 296 D HA -0.186 4.495 4.640 0.069 0.000 0.231 296 D C 0.491 176.756 176.300 -0.059 0.000 1.194 296 D CA 0.840 54.745 54.000 -0.158 0.000 0.673 296 D CB -0.037 40.717 40.800 -0.078 0.000 0.995 296 D HN 0.676 nan 8.370 nan 0.000 0.411 297 A N 0.524 123.365 122.820 0.035 0.000 2.520 297 A HA 0.262 4.624 4.320 0.069 0.000 0.235 297 A C 0.136 177.898 177.584 0.297 0.000 1.065 297 A CA 0.226 52.333 52.037 0.117 0.000 0.764 297 A CB 0.238 19.335 19.000 0.161 0.000 1.002 297 A HN 0.469 nan 8.150 nan 0.000 0.502 298 W N 4.175 125.534 121.300 0.098 0.000 2.278 298 W HA 0.506 5.207 4.660 0.068 0.000 0.317 298 W C 0.152 176.743 176.519 0.119 0.000 1.030 298 W CA -1.243 56.207 57.345 0.175 0.000 1.334 298 W CB 0.930 30.491 29.460 0.169 0.000 1.215 298 W HN 0.617 nan 8.180 nan 0.000 0.405 299 M N 5.109 124.671 119.600 -0.065 0.000 2.506 299 M HA -0.039 4.482 4.480 0.069 0.000 0.260 299 M C 1.749 177.871 176.300 -0.297 0.000 1.104 299 M CA 0.466 55.689 55.300 -0.127 0.000 1.112 299 M CB -1.497 31.101 32.600 -0.003 0.000 1.401 299 M HN 0.615 nan 8.290 nan 0.000 0.473 300 F N 3.114 122.667 119.950 -0.663 0.000 2.115 300 F HA -0.170 4.398 4.527 0.069 0.000 0.300 300 F C -0.807 174.669 175.800 -0.541 0.000 1.092 300 F CA 1.984 59.647 58.000 -0.562 0.000 1.245 300 F CB -1.612 37.090 39.000 -0.497 0.000 0.995 300 F HN 0.150 nan 8.300 nan 0.000 0.481 301 P HA -0.103 nan 4.420 nan 0.000 0.222 301 P C -0.032 177.025 177.300 -0.404 0.000 1.147 301 P CA 1.008 63.743 63.100 -0.609 0.000 0.790 301 P CB -0.123 31.310 31.700 -0.444 0.000 0.780 302 L N -0.438 120.579 121.223 -0.342 0.000 2.349 302 L HA 0.327 4.709 4.340 0.069 0.000 0.275 302 L C 1.337 178.091 176.870 -0.192 0.000 1.115 302 L CA -0.707 53.988 54.840 -0.241 0.000 0.820 302 L CB 0.352 42.263 42.059 -0.248 0.000 1.135 302 L HN -0.046 nan 8.230 nan 0.000 0.445 303 G N 0.799 109.504 108.800 -0.158 0.000 2.569 303 G HA2 0.043 4.045 3.960 0.069 0.000 0.249 303 G HA3 0.043 4.045 3.960 0.069 0.000 0.249 303 G C 0.445 175.355 174.900 0.017 0.000 1.216 303 G CA -0.466 44.586 45.100 -0.081 0.000 0.845 303 G HN 0.745 nan 8.290 nan 0.000 0.568 304 D N 0.205 120.671 120.400 0.110 0.000 2.221 304 D HA -0.153 4.529 4.640 0.069 0.000 0.204 304 D C 2.408 178.845 176.300 0.229 0.000 0.982 304 D CA 1.313 55.463 54.000 0.250 0.000 0.857 304 D CB 0.107 40.967 40.800 0.100 0.000 0.934 304 D HN 0.747 nan 8.370 nan 0.000 0.475 305 E N 1.336 121.573 120.200 0.063 0.000 2.209 305 E HA -0.137 4.255 4.350 0.069 0.000 0.196 305 E C 2.051 178.630 176.600 -0.035 0.000 0.993 305 E CA 0.734 57.145 56.400 0.018 0.000 0.819 305 E CB -0.548 29.143 29.700 -0.015 0.000 0.745 305 E HN 0.174 nan 8.360 nan 0.000 0.477 306 V N 0.517 120.326 119.914 -0.176 0.000 2.453 306 V HA -0.230 3.932 4.120 0.069 0.000 0.247 306 V C 2.092 178.027 176.094 -0.266 0.000 1.048 306 V CA 1.686 63.806 62.300 -0.299 0.000 1.049 306 V CB -1.055 30.481 31.823 -0.478 0.000 0.672 306 V HN 0.126 nan 8.190 nan 0.000 0.457 307 Y N 1.741 122.033 120.300 -0.013 0.000 2.207 307 Y HA -0.218 4.371 4.550 0.066 0.000 0.287 307 Y C 2.813 178.718 175.900 0.009 0.000 1.156 307 Y CA 1.616 59.720 58.100 0.006 0.000 1.182 307 Y CB -0.733 37.733 38.460 0.010 0.000 0.979 307 Y HN 0.426 nan 8.280 nan 0.000 0.521 308 S N -0.339 115.438 115.700 0.129 0.000 2.562 308 S HA 0.044 4.556 4.470 0.069 0.000 0.221 308 S C 1.431 176.051 174.600 0.033 0.000 0.975 308 S CA 0.019 58.266 58.200 0.078 0.000 0.918 308 S CB -0.114 63.125 63.200 0.066 0.000 0.772 308 S HN 0.407 nan 8.310 nan 0.000 0.531 309 R N 0.378 120.880 120.500 0.004 0.000 2.468 309 R HA 0.425 4.806 4.340 0.069 0.000 0.280 309 R C -0.670 175.613 176.300 -0.029 0.000 0.963 309 R CA -0.016 56.073 56.100 -0.018 0.000 1.083 309 R CB 0.148 30.425 30.300 -0.037 0.000 1.200 309 R HN 0.436 nan 8.270 nan 0.000 0.541 310 I N 2.401 122.955 120.570 -0.026 0.000 2.361 310 I HA 0.186 4.398 4.170 0.069 0.000 0.282 310 I C -1.610 174.493 176.117 -0.024 0.000 1.075 310 I CA -1.977 59.301 61.300 -0.037 0.000 1.205 310 I CB 1.543 39.506 38.000 -0.061 0.000 1.406 310 I HN -0.164 nan 8.210 nan 0.000 0.481 311 P HA -0.063 nan 4.420 nan 0.000 0.222 311 P C 0.172 177.458 177.300 -0.024 0.000 1.153 311 P CA 0.862 63.954 63.100 -0.013 0.000 0.798 311 P CB 0.216 31.914 31.700 -0.004 0.000 0.796 312 Q N 0.993 120.778 119.800 -0.025 0.000 2.373 312 Q HA 0.248 4.630 4.340 0.069 0.000 0.255 312 Q C -2.236 173.722 176.000 -0.070 0.000 0.980 312 Q CA -1.736 54.048 55.803 -0.031 0.000 0.882 312 Q CB -1.094 27.644 28.738 0.000 0.000 1.249 312 Q HN 0.122 nan 8.270 nan 0.000 0.438 313 P HA -0.024 nan 4.420 nan 0.000 0.264 313 P C -1.324 175.989 177.300 0.021 0.000 1.183 313 P CA -0.008 62.982 63.100 -0.184 0.000 0.763 313 P CB 0.408 31.668 31.700 -0.735 0.000 0.807 314 L N 5.008 126.232 121.223 0.001 0.000 2.438 314 L HA 0.606 4.988 4.340 0.069 0.000 0.270 314 L C -1.807 174.839 176.870 -0.373 0.000 0.972 314 L CA -0.753 53.937 54.840 -0.249 0.000 0.831 314 L CB 1.180 43.001 42.059 -0.397 0.000 1.273 314 L HN 0.134 nan 8.230 nan 0.000 0.405 315 F N 5.456 124.872 119.950 -0.890 0.000 2.449 315 F HA 0.576 5.189 4.527 0.143 0.000 0.342 315 F C -1.320 174.087 175.800 -0.656 0.000 1.127 315 F CA -1.628 55.826 58.000 -0.910 0.000 0.975 315 F CB 1.173 39.179 39.000 -1.658 0.000 1.146 315 F HN 0.282 nan 8.300 nan 0.000 0.444 316 F N 6.997 126.921 119.950 -0.044 0.000 2.361 316 F HA 0.453 5.016 4.527 0.060 0.000 0.364 316 F C 0.066 175.681 175.800 -0.309 0.000 1.120 316 F CA -0.564 57.340 58.000 -0.159 0.000 1.102 316 F CB 0.741 39.748 39.000 0.013 0.000 1.183 316 F HN 0.180 nan 8.300 nan 0.000 0.476 317 I N 4.289 124.666 120.570 -0.323 0.000 2.354 317 I HA 0.324 4.535 4.170 0.069 0.000 0.286 317 I C -0.593 175.468 176.117 -0.093 0.000 1.007 317 I CA -0.644 60.488 61.300 -0.281 0.000 1.167 317 I CB 0.880 38.619 38.000 -0.435 0.000 1.320 317 I HN 0.459 nan 8.210 nan 0.000 0.458 318 N N 3.507 122.272 118.700 0.109 0.000 2.430 318 N HA 0.417 5.199 4.740 0.069 0.000 0.298 318 N C -0.404 175.318 175.510 0.353 0.000 1.130 318 N CA -0.506 52.664 53.050 0.199 0.000 0.894 318 N CB 2.086 40.670 38.487 0.162 0.000 1.209 318 N HN 0.615 nan 8.380 nan 0.000 0.503 319 S N -1.086 114.873 115.700 0.432 0.000 2.585 319 S HA 0.203 4.714 4.470 0.069 0.000 0.277 319 S C 1.022 175.734 174.600 0.186 0.000 1.241 319 S CA -0.583 57.804 58.200 0.311 0.000 1.041 319 S CB 1.860 65.282 63.200 0.371 0.000 0.987 319 S HN 0.678 nan 8.310 nan 0.000 0.512 320 E N 1.058 121.250 120.200 -0.013 0.000 2.077 320 E HA -0.191 4.200 4.350 0.069 0.000 0.193 320 E C 0.532 177.212 176.600 0.133 0.000 0.989 320 E CA 1.381 57.748 56.400 -0.056 0.000 0.800 320 E CB -0.248 29.260 29.700 -0.320 0.000 0.746 320 E HN 0.859 nan 8.360 nan 0.000 0.452 321 Y N -1.208 119.180 120.300 0.146 0.000 2.529 321 Y HA 0.075 4.668 4.550 0.072 0.000 0.290 321 Y C 1.377 177.385 175.900 0.180 0.000 1.177 321 Y CA 0.035 58.212 58.100 0.128 0.000 1.305 321 Y CB -0.300 38.208 38.460 0.080 0.000 1.047 321 Y HN 0.210 nan 8.280 nan 0.000 0.522 322 F N -0.260 119.817 119.950 0.211 0.000 2.622 322 F HA 0.263 4.830 4.527 0.067 0.000 0.288 322 F C 0.903 176.805 175.800 0.170 0.000 1.120 322 F CA -0.034 58.049 58.000 0.138 0.000 1.423 322 F CB 0.251 39.304 39.000 0.088 0.000 1.127 322 F HN -0.269 nan 8.300 nan 0.000 0.588 323 Q N 1.425 121.298 119.800 0.123 0.000 2.354 323 Q HA 0.221 4.603 4.340 0.069 0.000 0.244 323 Q C -1.214 174.794 176.000 0.012 0.000 0.969 323 Q CA -0.081 55.709 55.803 -0.022 0.000 0.885 323 Q CB 1.207 29.978 28.738 0.056 0.000 1.241 323 Q HN 0.522 nan 8.270 nan 0.000 0.461 324 Y N -2.461 117.725 120.300 -0.190 0.000 2.588 324 Y HA 0.424 5.018 4.550 0.073 0.000 0.343 324 Y C -2.258 173.588 175.900 -0.091 0.000 1.065 324 Y CA -2.642 55.373 58.100 -0.142 0.000 1.038 324 Y CB 0.784 39.134 38.460 -0.183 0.000 1.297 324 Y HN 0.301 nan 8.280 nan 0.000 0.467 325 P HA -0.207 nan 4.420 nan 0.000 0.216 325 P C 1.335 178.587 177.300 -0.080 0.000 1.150 325 P CA 2.963 66.040 63.100 -0.038 0.000 0.843 325 P CB 0.017 31.719 31.700 0.003 0.000 0.787 326 A N -1.176 121.647 122.820 0.004 0.000 2.066 326 A HA -0.167 4.195 4.320 0.069 0.000 0.218 326 A C 2.248 179.748 177.584 -0.139 0.000 1.157 326 A CA 1.310 53.351 52.037 0.008 0.000 0.670 326 A CB -1.285 17.822 19.000 0.177 0.000 0.804 326 A HN 0.190 nan 8.150 nan 0.000 0.453 327 N N -0.171 118.249 118.700 -0.466 0.000 2.220 327 N HA -0.054 4.727 4.740 0.069 0.000 0.182 327 N C 1.563 176.882 175.510 -0.317 0.000 1.023 327 N CA 0.932 53.675 53.050 -0.512 0.000 0.856 327 N CB -0.024 37.803 38.487 -1.100 0.000 0.997 327 N HN 0.286 nan 8.380 nan 0.000 0.429 328 I N 1.564 121.947 120.570 -0.312 0.000 2.264 328 I HA -0.218 3.994 4.170 0.069 0.000 0.248 328 I C 2.359 178.344 176.117 -0.220 0.000 1.111 328 I CA 0.737 61.891 61.300 -0.244 0.000 1.382 328 I CB -0.792 37.094 38.000 -0.190 0.000 1.060 328 I HN 0.194 nan 8.210 nan 0.000 0.418 329 I N 1.097 121.556 120.570 -0.185 0.000 2.286 329 I HA -0.246 3.966 4.170 0.069 0.000 0.248 329 I C 2.395 178.398 176.117 -0.190 0.000 1.115 329 I CA 1.516 62.717 61.300 -0.165 0.000 1.392 329 I CB -0.331 37.592 38.000 -0.128 0.000 1.065 329 I HN 0.030 nan 8.210 nan 0.000 0.418 330 K N -0.067 120.223 120.400 -0.183 0.000 2.057 330 K HA -0.101 4.260 4.320 0.069 0.000 0.206 330 K C 2.077 178.629 176.600 -0.080 0.000 1.050 330 K CA 1.717 57.896 56.287 -0.180 0.000 0.935 330 K CB -0.654 31.824 32.500 -0.036 0.000 0.715 330 K HN 0.381 nan 8.250 nan 0.000 0.439 331 M N 0.902 120.404 119.600 -0.163 0.000 2.108 331 M HA -0.190 4.331 4.480 0.069 0.000 0.261 331 M C 2.059 178.282 176.300 -0.128 0.000 1.066 331 M CA 1.721 56.798 55.300 -0.372 0.000 1.107 331 M CB -0.430 31.634 32.600 -0.893 0.000 1.356 331 M HN 0.055 nan 8.290 nan 0.000 0.406 332 K N 0.249 120.563 120.400 -0.143 0.000 2.209 332 K HA -0.125 4.237 4.320 0.069 0.000 0.204 332 K C 1.835 178.470 176.600 0.058 0.000 1.048 332 K CA 1.009 57.240 56.287 -0.092 0.000 0.940 332 K CB -0.121 32.248 32.500 -0.218 0.000 0.729 332 K HN 0.294 nan 8.250 nan 0.000 0.451 333 K N 0.130 120.515 120.400 -0.024 0.000 2.360 333 K HA -0.092 4.270 4.320 0.069 0.000 0.201 333 K C 1.628 178.326 176.600 0.164 0.000 1.046 333 K CA 0.729 56.986 56.287 -0.051 0.000 0.945 333 K CB -0.010 32.235 32.500 -0.425 0.000 0.750 333 K HN 0.194 nan 8.250 nan 0.000 0.464 334 C N -0.048 119.444 119.300 0.320 0.000 2.539 334 C HA 0.068 4.570 4.460 0.069 0.000 0.268 334 C C 0.749 175.869 174.990 0.216 0.000 1.395 334 C CA -0.577 58.639 59.018 0.330 0.000 1.757 334 C CB -0.861 27.133 27.740 0.424 0.000 1.851 334 C HN 0.241 nan 8.230 nan 0.000 0.545 335 Y N 1.078 121.453 120.300 0.125 0.000 2.346 335 Y HA 0.424 5.014 4.550 0.067 0.000 0.330 335 Y C 0.701 176.641 175.900 0.067 0.000 1.178 335 Y CA 0.833 58.992 58.100 0.098 0.000 1.331 335 Y CB 0.659 39.161 38.460 0.070 0.000 1.253 335 Y HN 0.046 nan 8.280 nan 0.000 0.529 336 S N 3.082 118.887 115.700 0.174 0.000 2.583 336 S HA 0.253 4.765 4.470 0.069 0.000 0.294 336 S C -2.282 172.371 174.600 0.089 0.000 1.121 336 S CA -1.091 57.174 58.200 0.109 0.000 0.910 336 S CB 1.174 64.418 63.200 0.074 0.000 1.102 336 S HN 0.319 nan 8.310 nan 0.000 0.451 337 P HA -0.117 nan 4.420 nan 0.000 0.217 337 P C 0.749 178.077 177.300 0.048 0.000 1.148 337 P CA 1.204 64.343 63.100 0.066 0.000 0.828 337 P CB -0.028 31.705 31.700 0.054 0.000 0.783 338 D N -1.542 118.882 120.400 0.039 0.000 2.349 338 D HA -0.010 4.671 4.640 0.069 0.000 0.224 338 D C 0.344 176.654 176.300 0.017 0.000 1.029 338 D CA 0.539 54.555 54.000 0.027 0.000 0.879 338 D CB -0.065 40.749 40.800 0.024 0.000 0.906 338 D HN 0.181 nan 8.370 nan 0.000 0.528 339 K N -0.064 120.344 120.400 0.013 0.000 2.385 339 K HA 0.322 4.683 4.320 0.069 0.000 0.248 339 K C -0.950 175.630 176.600 -0.034 0.000 0.955 339 K CA -0.919 55.359 56.287 -0.015 0.000 0.816 339 K CB 2.180 34.665 32.500 -0.024 0.000 1.250 339 K HN -0.214 nan 8.250 nan 0.000 0.434 340 E N 2.252 122.416 120.200 -0.059 0.000 2.089 340 E HA 0.187 4.579 4.350 0.069 0.000 0.284 340 E C -1.289 175.242 176.600 -0.114 0.000 1.023 340 E CA -0.360 56.001 56.400 -0.065 0.000 0.819 340 E CB 0.607 30.265 29.700 -0.070 0.000 1.076 340 E HN 0.255 nan 8.360 nan 0.000 0.396 341 R N 3.486 123.878 120.500 -0.179 0.000 2.513 341 R HA 0.502 4.884 4.340 0.069 0.000 0.301 341 R C -0.777 175.482 176.300 -0.068 0.000 0.968 341 R CA -0.818 55.106 56.100 -0.292 0.000 0.872 341 R CB 1.395 31.148 30.300 -0.912 0.000 1.177 341 R HN 0.289 nan 8.270 nan 0.000 0.444 342 K N 2.566 123.033 120.400 0.112 0.000 2.328 342 K HA 0.546 4.908 4.320 0.069 0.000 0.246 342 K C -0.862 176.052 176.600 0.523 0.000 0.955 342 K CA -0.641 55.798 56.287 0.254 0.000 0.817 342 K CB 2.574 35.080 32.500 0.009 0.000 1.208 342 K HN 0.524 nan 8.250 nan 0.000 0.432 343 M N 3.342 123.252 119.600 0.518 0.000 2.324 343 M HA 0.467 4.989 4.480 0.069 0.000 0.288 343 M C -1.510 175.016 176.300 0.376 0.000 1.097 343 M CA -0.778 54.815 55.300 0.489 0.000 0.928 343 M CB 1.624 34.462 32.600 0.397 0.000 1.648 343 M HN 0.726 nan 8.290 nan 0.000 0.460 344 I N 0.012 120.787 120.570 0.341 0.000 2.892 344 I HA 0.783 4.995 4.170 0.069 0.000 0.306 344 I C -1.165 175.047 176.117 0.158 0.000 1.078 344 I CA -0.519 60.926 61.300 0.242 0.000 1.032 344 I CB 2.727 40.898 38.000 0.286 0.000 1.229 344 I HN 0.497 nan 8.210 nan 0.000 0.435 345 T N 4.837 119.465 114.554 0.124 0.000 2.861 345 T HA 0.578 4.970 4.350 0.069 0.000 0.287 345 T C -0.280 174.459 174.700 0.065 0.000 1.003 345 T CA -0.319 61.840 62.100 0.099 0.000 0.977 345 T CB 1.524 70.440 68.868 0.079 0.000 0.996 345 T HN 0.410 nan 8.240 nan 0.000 0.448 346 I N 2.806 123.405 120.570 0.048 0.000 2.352 346 I HA 0.314 4.526 4.170 0.069 0.000 0.290 346 I C 0.976 177.031 176.117 -0.102 0.000 1.036 346 I CA -0.578 60.708 61.300 -0.025 0.000 1.336 346 I CB 0.673 38.630 38.000 -0.071 0.000 1.407 346 I HN 0.296 nan 8.210 nan 0.000 0.497 347 R N 4.493 124.938 120.500 -0.091 0.000 2.449 347 R HA 0.226 4.607 4.340 0.069 0.000 0.296 347 R C 1.019 177.190 176.300 -0.214 0.000 1.047 347 R CA 0.894 56.918 56.100 -0.127 0.000 1.018 347 R CB 0.503 30.774 30.300 -0.048 0.000 0.962 347 R HN 1.031 nan 8.270 nan 0.000 0.428 348 G N 2.025 110.566 108.800 -0.433 0.000 2.157 348 G HA2 -0.301 3.701 3.960 0.069 0.000 0.248 348 G HA3 -0.301 3.701 3.960 0.069 0.000 0.248 348 G C -0.021 174.565 174.900 -0.524 0.000 0.979 348 G CA 0.396 45.218 45.100 -0.462 0.000 0.650 348 G HN 0.688 nan 8.290 nan 0.000 0.529 349 S N -0.742 114.611 115.700 -0.579 0.000 2.617 349 S HA 0.854 5.366 4.470 0.069 0.000 0.283 349 S C 0.257 174.728 174.600 -0.215 0.000 1.189 349 S CA -0.040 57.963 58.200 -0.329 0.000 1.036 349 S CB 2.678 65.708 63.200 -0.283 0.000 1.014 349 S HN 1.783 nan 8.310 nan 0.000 0.522 350 V N -0.253 119.649 119.914 -0.021 0.000 3.019 350 V HA 0.519 4.681 4.120 0.069 0.000 0.317 350 V C 1.330 177.546 176.094 0.204 0.000 1.094 350 V CA -0.714 61.690 62.300 0.173 0.000 1.000 350 V CB 0.808 32.711 31.823 0.133 0.000 1.060 350 V HN 1.046 nan 8.190 nan 0.000 0.443 351 H N 1.099 120.289 119.070 0.200 0.000 2.394 351 H HA -0.131 4.466 4.556 0.068 0.000 0.297 351 H C 1.850 177.321 175.328 0.239 0.000 1.113 351 H CA 2.748 58.912 56.048 0.192 0.000 1.277 351 H CB 0.232 30.026 29.762 0.054 0.000 1.370 351 H HN 0.724 nan 8.280 nan 0.000 0.506 352 Q N -0.280 119.576 119.800 0.093 0.000 2.425 352 Q HA 0.013 4.395 4.340 0.069 0.000 0.204 352 Q C 1.585 177.474 176.000 -0.185 0.000 0.933 352 Q CA 0.337 56.109 55.803 -0.051 0.000 0.939 352 Q CB -0.114 28.617 28.738 -0.012 0.000 1.044 352 Q HN 0.619 nan 8.270 nan 0.000 0.513 353 N N -0.430 118.122 118.700 -0.247 0.000 2.364 353 N HA -0.111 4.671 4.740 0.069 0.000 0.183 353 N C 0.858 176.036 175.510 -0.553 0.000 1.022 353 N CA 0.854 53.627 53.050 -0.462 0.000 0.883 353 N CB -0.013 38.148 38.487 -0.544 0.000 0.965 353 N HN 0.150 nan 8.380 nan 0.000 0.438 354 F N 0.232 120.010 119.950 -0.287 0.000 2.512 354 F HA 0.268 4.835 4.527 0.067 0.000 0.296 354 F C 1.278 176.930 175.800 -0.246 0.000 1.110 354 F CA -0.096 57.733 58.000 -0.284 0.000 1.446 354 F CB -0.092 38.700 39.000 -0.347 0.000 1.092 354 F HN -0.080 nan 8.300 nan 0.000 0.554 355 A N -0.198 122.471 122.820 -0.252 0.000 2.281 355 A HA 0.334 4.695 4.320 0.069 0.000 0.329 355 A C 0.681 178.121 177.584 -0.240 0.000 1.122 355 A CA -0.522 51.271 52.037 -0.408 0.000 0.850 355 A CB 0.337 18.990 19.000 -0.577 0.000 1.207 355 A HN 0.064 nan 8.150 nan 0.000 0.495 356 D N 0.066 120.340 120.400 -0.209 0.000 2.264 356 D HA -0.077 4.604 4.640 0.069 0.000 0.208 356 D C 1.027 177.234 176.300 -0.156 0.000 0.966 356 D CA 1.261 55.212 54.000 -0.081 0.000 0.864 356 D CB -0.211 40.550 40.800 -0.065 0.000 0.933 356 D HN 0.542 nan 8.370 nan 0.000 0.499 357 F N 0.596 120.507 119.950 -0.064 0.000 2.451 357 F HA -0.105 4.463 4.527 0.069 0.000 0.299 357 F C 2.507 178.201 175.800 -0.178 0.000 1.101 357 F CA 0.749 58.699 58.000 -0.082 0.000 1.436 357 F CB -0.418 38.542 39.000 -0.067 0.000 1.074 357 F HN -0.099 nan 8.300 nan 0.000 0.553 358 T N -1.086 113.369 114.554 -0.165 0.000 2.977 358 T HA -0.170 4.221 4.350 0.069 0.000 0.271 358 T C 1.263 175.631 174.700 -0.554 0.000 1.105 358 T CA 1.256 63.114 62.100 -0.402 0.000 1.116 358 T CB -0.385 68.101 68.868 -0.637 0.000 0.878 358 T HN 0.162 nan 8.240 nan 0.000 0.509 359 F N -0.342 119.496 119.950 -0.187 0.000 2.678 359 F HA 0.550 5.117 4.527 0.068 0.000 0.305 359 F C 1.887 177.555 175.800 -0.221 0.000 1.090 359 F CA -0.307 57.560 58.000 -0.222 0.000 1.272 359 F CB -0.069 38.743 39.000 -0.314 0.000 1.060 359 F HN 0.132 nan 8.300 nan 0.000 0.576 360 A N -0.474 122.312 122.820 -0.058 0.000 2.081 360 A HA 0.160 4.521 4.320 0.069 0.000 0.214 360 A C 1.404 179.126 177.584 0.230 0.000 1.158 360 A CA 1.299 53.319 52.037 -0.028 0.000 0.724 360 A CB -0.545 18.322 19.000 -0.222 0.000 0.826 360 A HN 0.273 nan 8.150 nan 0.000 0.463 361 T N -4.147 110.513 114.554 0.177 0.000 2.762 361 T HA 0.616 5.007 4.350 0.069 0.000 0.272 361 T C 0.508 175.269 174.700 0.102 0.000 0.982 361 T CA -0.144 62.065 62.100 0.182 0.000 1.013 361 T CB 1.029 70.016 68.868 0.198 0.000 1.309 361 T HN 0.496 nan 8.240 nan 0.000 0.572 362 G N -0.367 108.486 108.800 0.087 0.000 2.504 362 G HA2 0.385 4.387 3.960 0.069 0.000 0.288 362 G HA3 0.385 4.387 3.960 0.069 0.000 0.288 362 G C 0.581 175.514 174.900 0.055 0.000 1.182 362 G CA -0.746 44.390 45.100 0.059 0.000 0.894 362 G HN 0.862 nan 8.290 nan 0.000 0.521 363 K N -0.396 120.031 120.400 0.044 0.000 2.049 363 K HA -0.214 4.147 4.320 0.069 0.000 0.219 363 K C 2.385 179.031 176.600 0.077 0.000 1.056 363 K CA 1.659 57.978 56.287 0.052 0.000 0.946 363 K CB -0.232 32.288 32.500 0.034 0.000 0.723 363 K HN 0.409 nan 8.250 nan 0.000 0.453 364 I N 1.234 121.836 120.570 0.053 0.000 2.163 364 I HA -0.249 3.963 4.170 0.069 0.000 0.240 364 I C 2.360 178.523 176.117 0.078 0.000 1.081 364 I CA 1.280 62.610 61.300 0.049 0.000 1.353 364 I CB -1.230 36.783 38.000 0.023 0.000 1.054 364 I HN 0.144 nan 8.210 nan 0.000 0.407 365 I N 1.344 121.956 120.570 0.070 0.000 2.226 365 I HA -0.146 4.065 4.170 0.069 0.000 0.245 365 I C 2.751 178.920 176.117 0.087 0.000 1.100 365 I CA 1.606 62.952 61.300 0.076 0.000 1.374 365 I CB -2.211 35.839 38.000 0.082 0.000 1.057 365 I HN 0.194 nan 8.210 nan 0.000 0.413 366 G N 0.250 109.102 108.800 0.088 0.000 2.404 366 G HA2 -0.270 3.732 3.960 0.069 0.000 0.215 366 G HA3 -0.270 3.732 3.960 0.069 0.000 0.215 366 G C 1.705 176.640 174.900 0.058 0.000 1.174 366 G CA 0.679 45.818 45.100 0.064 0.000 0.780 366 G HN 0.388 nan 8.290 nan 0.000 0.537 367 H N 0.558 119.634 119.070 0.011 0.000 2.352 367 H HA -0.002 4.596 4.556 0.070 0.000 0.299 367 H C 2.592 177.928 175.328 0.012 0.000 1.097 367 H CA 1.740 57.796 56.048 0.013 0.000 1.311 367 H CB -0.025 29.744 29.762 0.011 0.000 1.377 367 H HN 0.332 nan 8.280 nan 0.000 0.504 368 M N -0.325 119.369 119.600 0.157 0.000 2.419 368 M HA -0.057 4.465 4.480 0.069 0.000 0.264 368 M C 2.157 178.483 176.300 0.043 0.000 1.082 368 M CA 0.825 56.182 55.300 0.094 0.000 1.119 368 M CB 0.243 32.886 32.600 0.072 0.000 1.398 368 M HN 0.118 nan 8.290 nan 0.000 0.453 369 L N -0.251 120.993 121.223 0.035 0.000 2.585 369 L HA 0.093 4.474 4.340 0.069 0.000 0.226 369 L C 0.236 177.105 176.870 -0.002 0.000 1.113 369 L CA 0.109 54.959 54.840 0.016 0.000 0.876 369 L CB 0.034 42.112 42.059 0.033 0.000 1.072 369 L HN 0.264 nan 8.230 nan 0.000 0.468 370 K N -0.183 120.204 120.400 -0.021 0.000 3.161 370 K HA -0.180 4.181 4.320 0.069 0.000 0.270 370 K C 0.571 177.157 176.600 -0.023 0.000 1.115 370 K CA 0.149 56.412 56.287 -0.041 0.000 0.789 370 K CB -1.902 30.593 32.500 -0.008 0.000 1.256 370 K HN 0.279 nan 8.250 nan 0.000 0.492 371 L N -0.479 120.725 121.223 -0.032 0.000 2.463 371 L HA 0.117 4.498 4.340 0.069 0.000 0.219 371 L C 0.598 177.405 176.870 -0.106 0.000 1.088 371 L CA 0.490 55.307 54.840 -0.039 0.000 0.849 371 L CB 0.128 42.191 42.059 0.006 0.000 1.012 371 L HN 0.148 nan 8.230 nan 0.000 0.468 372 K N -0.446 119.888 120.400 -0.111 0.000 2.375 372 K HA 0.562 4.924 4.320 0.069 0.000 0.249 372 K C -0.138 176.357 176.600 -0.176 0.000 0.942 372 K CA -0.529 55.675 56.287 -0.139 0.000 0.806 372 K CB 2.472 34.926 32.500 -0.077 0.000 1.227 372 K HN -0.075 nan 8.250 nan 0.000 0.430 373 G N 0.099 108.826 108.800 -0.122 0.000 2.890 373 G HA2 0.085 4.087 3.960 0.069 0.000 0.189 373 G HA3 0.085 4.087 3.960 0.069 0.000 0.189 373 G C -0.104 174.849 174.900 0.090 0.000 1.342 373 G CA -0.270 44.794 45.100 -0.060 0.000 1.026 373 G HN 0.555 nan 8.290 nan 0.000 0.579 374 D N -0.730 119.801 120.400 0.218 0.000 2.289 374 D HA 0.029 4.711 4.640 0.069 0.000 0.207 374 D C 1.151 177.513 176.300 0.103 0.000 0.966 374 D CA 0.073 54.220 54.000 0.245 0.000 0.868 374 D CB 0.457 41.418 40.800 0.269 0.000 0.943 374 D HN 0.149 nan 8.370 nan 0.000 0.514 375 I N 1.414 121.999 120.570 0.026 0.000 2.720 375 I HA -0.046 4.166 4.170 0.069 0.000 0.287 375 I C 0.175 176.272 176.117 -0.033 0.000 1.090 375 I CA -0.445 60.841 61.300 -0.023 0.000 1.384 375 I CB 0.940 38.891 38.000 -0.082 0.000 1.420 375 I HN -0.243 nan 8.210 nan 0.000 0.575 376 D N 3.847 124.229 120.400 -0.030 0.000 2.455 376 D HA -0.015 4.666 4.640 0.069 0.000 0.241 376 D C 0.911 177.164 176.300 -0.079 0.000 1.138 376 D CA 0.490 54.469 54.000 -0.035 0.000 0.877 376 D CB 1.189 41.983 40.800 -0.010 0.000 1.187 376 D HN 0.491 nan 8.370 nan 0.000 0.451 377 S N 2.736 118.365 115.700 -0.119 0.000 2.399 377 S HA -0.137 4.375 4.470 0.069 0.000 0.231 377 S C 1.614 176.199 174.600 -0.024 0.000 1.022 377 S CA 0.563 58.605 58.200 -0.263 0.000 0.983 377 S CB -0.176 62.655 63.200 -0.615 0.000 0.803 377 S HN 0.565 nan 8.310 nan 0.000 0.480 378 N N 0.866 119.649 118.700 0.137 0.000 2.216 378 N HA -0.037 4.745 4.740 0.069 0.000 0.183 378 N C 1.727 177.252 175.510 0.026 0.000 1.017 378 N CA 1.011 54.150 53.050 0.149 0.000 0.861 378 N CB -0.125 38.419 38.487 0.095 0.000 0.986 378 N HN 0.206 nan 8.380 nan 0.000 0.428 379 V N 1.918 121.826 119.914 -0.011 0.000 2.295 379 V HA -0.203 3.958 4.120 0.069 0.000 0.246 379 V C 2.542 178.593 176.094 -0.072 0.000 1.049 379 V CA 1.864 64.141 62.300 -0.038 0.000 1.024 379 V CB -0.900 30.904 31.823 -0.031 0.000 0.648 379 V HN 0.256 nan 8.190 nan 0.000 0.447 380 A N -0.211 122.544 122.820 -0.108 0.000 1.883 380 A HA -0.229 4.133 4.320 0.069 0.000 0.217 380 A C 2.146 179.628 177.584 -0.171 0.000 1.186 380 A CA 2.251 54.183 52.037 -0.175 0.000 0.624 380 A CB -0.591 18.244 19.000 -0.274 0.000 0.822 380 A HN 0.439 nan 8.150 nan 0.000 0.444 381 I N -0.064 120.439 120.570 -0.112 0.000 2.761 381 I HA -0.101 4.110 4.170 0.069 0.000 0.261 381 I C 1.156 177.222 176.117 -0.086 0.000 1.198 381 I CA 1.207 62.467 61.300 -0.067 0.000 1.482 381 I CB -0.295 37.763 38.000 0.097 0.000 1.100 381 I HN 0.225 nan 8.210 nan 0.000 0.445 382 D N -0.114 120.228 120.400 -0.098 0.000 2.149 382 D HA -0.085 4.597 4.640 0.069 0.000 0.201 382 D C 2.312 178.491 176.300 -0.202 0.000 0.972 382 D CA 1.102 55.005 54.000 -0.161 0.000 0.835 382 D CB -0.164 40.553 40.800 -0.139 0.000 0.966 382 D HN 0.277 nan 8.370 nan 0.000 0.476 383 L N 0.193 121.334 121.223 -0.137 0.000 2.017 383 L HA -0.157 4.224 4.340 0.069 0.000 0.208 383 L C 2.513 179.338 176.870 -0.076 0.000 1.073 383 L CA 1.000 55.778 54.840 -0.104 0.000 0.745 383 L CB -0.426 41.598 42.059 -0.058 0.000 0.894 383 L HN 0.006 nan 8.230 nan 0.000 0.432 384 S N 0.065 115.729 115.700 -0.060 0.000 2.348 384 S HA -0.179 4.333 4.470 0.069 0.000 0.221 384 S C 1.858 176.423 174.600 -0.058 0.000 1.033 384 S CA 1.693 59.893 58.200 -0.000 0.000 1.010 384 S CB -0.209 63.050 63.200 0.098 0.000 0.891 384 S HN 0.423 nan 8.310 nan 0.000 0.442 385 N N 1.242 119.870 118.700 -0.120 0.000 2.120 385 N HA -0.045 4.737 4.740 0.069 0.000 0.188 385 N C 1.734 177.060 175.510 -0.308 0.000 1.024 385 N CA 1.141 54.072 53.050 -0.199 0.000 0.852 385 N CB -0.358 37.999 38.487 -0.217 0.000 1.003 385 N HN 0.489 nan 8.380 nan 0.000 0.424 386 K N 0.692 120.836 120.400 -0.426 0.000 2.025 386 K HA 0.066 4.427 4.320 0.069 0.000 0.207 386 K C 2.120 178.647 176.600 -0.122 0.000 1.049 386 K CA 1.099 56.992 56.287 -0.658 0.000 0.933 386 K CB -0.175 31.684 32.500 -1.068 0.000 0.714 386 K HN 0.109 nan 8.250 nan 0.000 0.438 387 A N 1.083 123.923 122.820 0.033 0.000 1.892 387 A HA -0.233 4.128 4.320 0.069 0.000 0.218 387 A C 2.229 180.074 177.584 0.436 0.000 1.188 387 A CA 2.221 54.441 52.037 0.304 0.000 0.631 387 A CB -0.762 18.451 19.000 0.354 0.000 0.822 387 A HN 0.212 nan 8.150 nan 0.000 0.447 388 S N -0.315 115.528 115.700 0.239 0.000 2.356 388 S HA -0.127 4.385 4.470 0.069 0.000 0.223 388 S C 1.856 176.581 174.600 0.207 0.000 1.032 388 S CA 1.579 59.910 58.200 0.218 0.000 1.005 388 S CB -0.504 62.694 63.200 -0.004 0.000 0.867 388 S HN 0.490 nan 8.310 nan 0.000 0.449 389 L N 1.190 122.431 121.223 0.029 0.000 2.012 389 L HA -0.176 4.205 4.340 0.069 0.000 0.210 389 L C 2.777 179.844 176.870 0.327 0.000 1.073 389 L CA 1.360 56.171 54.840 -0.048 0.000 0.748 389 L CB -0.711 41.040 42.059 -0.513 0.000 0.891 389 L HN 0.317 nan 8.230 nan 0.000 0.431 390 A N -0.363 122.711 122.820 0.423 0.000 1.883 390 A HA -0.293 4.069 4.320 0.069 0.000 0.217 390 A C 2.218 179.985 177.584 0.306 0.000 1.186 390 A CA 1.844 54.129 52.037 0.412 0.000 0.624 390 A CB -1.006 18.231 19.000 0.394 0.000 0.822 390 A HN 0.389 nan 8.150 nan 0.000 0.444 391 F N 0.558 120.625 119.950 0.194 0.000 2.095 391 F HA -0.188 4.364 4.527 0.043 0.000 0.298 391 F C 2.013 177.953 175.800 0.233 0.000 1.104 391 F CA 1.907 60.004 58.000 0.162 0.000 1.232 391 F CB -0.246 38.866 39.000 0.186 0.000 0.987 391 F HN 0.159 nan 8.300 nan 0.000 0.475 392 L N -0.119 121.346 121.223 0.404 0.000 1.989 392 L HA -0.294 4.088 4.340 0.069 0.000 0.211 392 L C 2.591 179.633 176.870 0.287 0.000 1.071 392 L CA 2.015 57.078 54.840 0.372 0.000 0.749 392 L CB -1.117 41.216 42.059 0.458 0.000 0.890 392 L HN 0.248 nan 8.230 nan 0.000 0.431 393 Q N 0.661 120.676 119.800 0.358 0.000 2.112 393 Q HA -0.294 4.087 4.340 0.069 0.000 0.206 393 Q C 2.250 178.227 176.000 -0.037 0.000 0.987 393 Q CA 2.140 58.063 55.803 0.200 0.000 0.858 393 Q CB -0.047 28.837 28.738 0.245 0.000 0.905 393 Q HN 0.336 nan 8.270 nan 0.000 0.420 394 K N -1.112 119.190 120.400 -0.162 0.000 2.025 394 K HA -0.167 4.194 4.320 0.069 0.000 0.207 394 K C 1.623 177.885 176.600 -0.565 0.000 1.049 394 K CA 1.502 57.528 56.287 -0.435 0.000 0.933 394 K CB 0.017 32.107 32.500 -0.683 0.000 0.714 394 K HN 0.438 nan 8.250 nan 0.000 0.438 395 H N -0.494 118.432 119.070 -0.241 0.000 2.592 395 H HA 0.108 4.663 4.556 -0.001 0.000 0.265 395 H C 1.490 176.771 175.328 -0.079 0.000 0.955 395 H CA 0.456 56.376 56.048 -0.213 0.000 1.175 395 H CB 0.555 30.089 29.762 -0.380 0.000 1.433 395 H HN 0.180 nan 8.280 nan 0.000 0.537 396 L N -0.564 120.682 121.223 0.040 0.000 2.585 396 L HA 0.221 4.603 4.340 0.069 0.000 0.226 396 L C 1.043 177.889 176.870 -0.041 0.000 1.113 396 L CA 0.346 55.216 54.840 0.050 0.000 0.876 396 L CB 0.377 42.519 42.059 0.138 0.000 1.072 396 L HN 0.231 nan 8.230 nan 0.000 0.468 397 G N 1.739 110.476 108.800 -0.105 0.000 2.314 397 G HA2 -0.258 3.743 3.960 0.069 0.000 0.292 397 G HA3 -0.258 3.743 3.960 0.069 0.000 0.292 397 G C 0.019 174.688 174.900 -0.384 0.000 1.059 397 G CA -0.077 44.902 45.100 -0.202 0.000 0.982 397 G HN 0.206 nan 8.290 nan 0.000 0.505 398 L N -0.062 120.980 121.223 -0.302 0.000 2.439 398 L HA 0.449 4.831 4.340 0.069 0.000 0.261 398 L C 0.774 177.324 176.870 -0.535 0.000 1.153 398 L CA -0.880 53.731 54.840 -0.382 0.000 0.808 398 L CB 0.710 42.668 42.059 -0.169 0.000 1.126 398 L HN 0.227 nan 8.230 nan 0.000 0.460 399 H N 1.793 120.773 119.070 -0.150 0.000 2.412 399 H HA 0.369 4.968 4.556 0.071 0.000 0.239 399 H C -0.505 174.696 175.328 -0.212 0.000 1.388 399 H CA -0.340 55.617 56.048 -0.152 0.000 1.148 399 H CB 0.158 29.860 29.762 -0.100 0.000 1.637 399 H HN 0.420 nan 8.280 nan 0.000 0.542 400 K N 0.714 120.931 120.400 -0.305 0.000 2.208 400 K HA 0.140 4.502 4.320 0.069 0.000 0.240 400 K C 0.704 177.058 176.600 -0.410 0.000 1.088 400 K CA -0.553 55.452 56.287 -0.469 0.000 0.902 400 K CB 0.844 32.682 32.500 -1.103 0.000 1.355 400 K HN 0.223 nan 8.250 nan 0.000 0.526 401 D N -0.509 119.653 120.400 -0.395 0.000 2.463 401 D HA 0.051 4.733 4.640 0.069 0.000 0.224 401 D C 0.617 176.793 176.300 -0.205 0.000 1.174 401 D CA -0.043 53.822 54.000 -0.225 0.000 0.829 401 D CB -0.152 40.566 40.800 -0.135 0.000 0.993 401 D HN 0.136 nan 8.370 nan 0.000 0.497 402 F N 1.892 121.760 119.950 -0.137 0.000 2.451 402 F HA -0.003 4.561 4.527 0.061 0.000 0.299 402 F C 1.650 177.373 175.800 -0.129 0.000 1.101 402 F CA 0.267 58.200 58.000 -0.111 0.000 1.436 402 F CB -0.807 38.321 39.000 0.213 0.000 1.074 402 F HN 0.083 nan 8.300 nan 0.000 0.553 403 D N 0.696 121.104 120.400 0.012 0.000 2.378 403 D HA -0.195 4.487 4.640 0.069 0.000 0.227 403 D C 1.612 177.856 176.300 -0.092 0.000 1.012 403 D CA 0.515 54.509 54.000 -0.010 0.000 0.905 403 D CB -0.991 39.786 40.800 -0.037 0.000 0.895 403 D HN 0.559 nan 8.370 nan 0.000 0.532 404 Q N -0.572 119.052 119.800 -0.293 0.000 2.436 404 Q HA -0.090 4.292 4.340 0.069 0.000 0.209 404 Q C 0.487 176.312 176.000 -0.291 0.000 0.965 404 Q CA 0.539 56.111 55.803 -0.385 0.000 0.910 404 Q CB -0.301 28.048 28.738 -0.647 0.000 0.980 404 Q HN 0.348 nan 8.270 nan 0.000 0.491 405 W N 0.776 122.140 121.300 0.106 0.000 2.818 405 W HA 0.261 4.955 4.660 0.058 0.000 0.403 405 W C 0.097 176.674 176.519 0.097 0.000 0.991 405 W CA -0.940 56.464 57.345 0.097 0.000 1.925 405 W CB 0.407 29.924 29.460 0.095 0.000 1.166 405 W HN 0.170 nan 8.180 nan 0.000 0.605 406 D N 0.720 121.249 120.400 0.215 0.000 2.158 406 D HA -0.191 4.490 4.640 0.069 0.000 0.197 406 D C 2.263 178.648 176.300 0.142 0.000 0.995 406 D CA 1.875 55.964 54.000 0.147 0.000 0.846 406 D CB -0.468 40.374 40.800 0.070 0.000 0.941 406 D HN 0.198 nan 8.370 nan 0.000 0.456 407 C N -0.230 119.157 119.300 0.146 0.000 2.432 407 C HA 0.065 4.567 4.460 0.069 0.000 0.282 407 C C 2.622 177.706 174.990 0.156 0.000 1.388 407 C CA -0.231 58.865 59.018 0.130 0.000 1.777 407 C CB -1.469 26.341 27.740 0.117 0.000 1.882 407 C HN 0.240 nan 8.230 nan 0.000 0.520 408 L N 0.691 122.037 121.223 0.205 0.000 2.217 408 L HA 0.035 4.416 4.340 0.069 0.000 0.211 408 L C 2.655 179.671 176.870 0.242 0.000 1.107 408 L CA 1.222 56.190 54.840 0.212 0.000 0.783 408 L CB -0.560 41.632 42.059 0.222 0.000 0.919 408 L HN 0.296 nan 8.230 nan 0.000 0.442 409 I N -0.127 120.565 120.570 0.204 0.000 2.454 409 I HA -0.206 4.006 4.170 0.069 0.000 0.254 409 I C 2.015 178.204 176.117 0.120 0.000 1.156 409 I CA 1.017 62.376 61.300 0.098 0.000 1.433 409 I CB -0.178 37.792 38.000 -0.050 0.000 1.082 409 I HN 0.261 nan 8.210 nan 0.000 0.432 410 E N 0.556 120.835 120.200 0.132 0.000 2.474 410 E HA 0.131 4.522 4.350 0.069 0.000 0.195 410 E C 1.542 178.223 176.600 0.133 0.000 1.039 410 E CA 0.683 57.157 56.400 0.122 0.000 0.881 410 E CB 0.557 30.315 29.700 0.098 0.000 0.970 410 E HN 0.490 nan 8.360 nan 0.000 0.486 411 G N 2.594 111.486 108.800 0.154 0.000 2.143 411 G HA2 -0.257 3.745 3.960 0.069 0.000 0.249 411 G HA3 -0.257 3.745 3.960 0.069 0.000 0.249 411 G C 0.060 175.025 174.900 0.109 0.000 0.981 411 G CA 0.256 45.439 45.100 0.138 0.000 0.665 411 G HN 0.239 nan 8.290 nan 0.000 0.528 412 D N 0.963 121.428 120.400 0.109 0.000 2.608 412 D HA 0.483 5.165 4.640 0.069 0.000 0.224 412 D C 0.070 176.423 176.300 0.090 0.000 1.123 412 D CA 0.245 54.300 54.000 0.092 0.000 1.030 412 D CB -0.205 40.650 40.800 0.091 0.000 1.093 412 D HN 0.449 nan 8.370 nan 0.000 0.497 413 D N -0.702 119.745 120.400 0.078 0.000 2.623 413 D HA 0.092 4.773 4.640 0.069 0.000 0.241 413 D C 0.828 177.159 176.300 0.053 0.000 1.241 413 D CA -0.533 53.508 54.000 0.068 0.000 0.788 413 D CB 1.163 42.004 40.800 0.068 0.000 1.413 413 D HN 0.054 nan 8.370 nan 0.000 0.429 414 E N 0.496 120.723 120.200 0.044 0.000 2.268 414 E HA -0.117 4.275 4.350 0.069 0.000 0.195 414 E C 0.470 177.087 176.600 0.028 0.000 0.995 414 E CA 0.810 57.232 56.400 0.036 0.000 0.836 414 E CB -0.190 29.530 29.700 0.032 0.000 0.763 414 E HN 0.325 nan 8.360 nan 0.000 0.491 415 N N 0.223 118.938 118.700 0.023 0.000 2.230 415 N HA 0.185 4.967 4.740 0.069 0.000 0.202 415 N C -0.557 174.958 175.510 0.008 0.000 1.119 415 N CA -0.073 52.981 53.050 0.006 0.000 0.851 415 N CB 0.498 38.980 38.487 -0.008 0.000 0.990 415 N HN 0.007 nan 8.380 nan 0.000 0.497 416 L N 0.707 121.950 121.223 0.033 0.000 2.342 416 L HA 0.576 4.958 4.340 0.069 0.000 0.271 416 L C -0.594 176.309 176.870 0.056 0.000 1.008 416 L CA -0.947 53.923 54.840 0.050 0.000 0.818 416 L CB 2.205 44.313 42.059 0.081 0.000 1.296 416 L HN -0.114 nan 8.230 nan 0.000 0.427 417 I N 2.706 123.313 120.570 0.062 0.000 2.354 417 I HA 0.331 4.542 4.170 0.069 0.000 0.292 417 I C -2.239 173.932 176.117 0.090 0.000 0.989 417 I CA -2.027 59.312 61.300 0.065 0.000 1.188 417 I CB 1.799 39.831 38.000 0.054 0.000 1.342 417 I HN 0.243 nan 8.210 nan 0.000 0.457 418 P HA 0.098 nan 4.420 nan 0.000 0.264 418 P C 0.633 177.991 177.300 0.098 0.000 1.193 418 P CA 0.798 63.963 63.100 0.108 0.000 0.763 418 P CB 0.575 32.328 31.700 0.088 0.000 0.810 419 G N 2.360 111.236 108.800 0.126 0.000 2.531 419 G HA2 -0.197 3.805 3.960 0.069 0.000 0.274 419 G HA3 -0.197 3.805 3.960 0.069 0.000 0.274 419 G C -0.375 174.568 174.900 0.072 0.000 1.159 419 G CA 0.299 45.456 45.100 0.094 0.000 0.969 419 G HN 0.759 nan 8.290 nan 0.000 0.554 420 T N 0.361 114.933 114.554 0.030 0.000 2.912 420 T HA 0.534 4.925 4.350 0.069 0.000 0.299 420 T C 1.472 176.182 174.700 0.018 0.000 1.052 420 T CA 0.546 62.658 62.100 0.020 0.000 0.996 420 T CB 1.131 69.987 68.868 -0.019 0.000 1.070 420 T HN 0.997 nan 8.240 nan 0.000 0.465 421 N N 3.885 122.604 118.700 0.032 0.000 2.309 421 N HA -0.064 4.718 4.740 0.069 0.000 0.182 421 N C 0.824 176.346 175.510 0.021 0.000 1.018 421 N CA 0.616 53.686 53.050 0.034 0.000 0.876 421 N CB -0.184 38.337 38.487 0.057 0.000 0.972 421 N HN 0.552 nan 8.380 nan 0.000 0.434 422 I N 3.064 123.640 120.570 0.010 0.000 2.472 422 I HA 0.036 4.248 4.170 0.069 0.000 0.305 422 I C 0.386 176.486 176.117 -0.028 0.000 1.196 422 I CA 0.054 61.350 61.300 -0.007 0.000 1.613 422 I CB -0.828 37.158 38.000 -0.023 0.000 1.501 422 I HN -0.047 nan 8.210 nan 0.000 0.754 423 N N 2.345 121.032 118.700 -0.021 0.000 2.609 423 N HA -0.109 4.673 4.740 0.069 0.000 0.190 423 N C 1.127 176.610 175.510 -0.045 0.000 1.157 423 N CA 0.295 53.327 53.050 -0.031 0.000 0.918 423 N CB -0.327 38.149 38.487 -0.018 0.000 0.978 423 N HN 0.590 nan 8.380 nan 0.000 0.448 424 T N 0.167 114.693 114.554 -0.047 0.000 2.525 424 T HA -0.111 4.281 4.350 0.069 0.000 0.239 424 T C 0.333 174.988 174.700 -0.075 0.000 1.047 424 T CA 0.756 62.823 62.100 -0.056 0.000 1.215 424 T CB -0.160 68.672 68.868 -0.059 0.000 1.025 424 T HN 0.065 nan 8.240 nan 0.000 0.487 425 T N 0.000 114.514 114.554 -0.067 0.000 3.816 425 T HA 0.000 4.392 4.350 0.069 0.000 0.228 425 T CA 0.000 62.054 62.100 -0.077 0.000 1.349 425 T CB 0.000 68.825 68.868 -0.072 0.000 0.612 425 T HN 0.000 nan 8.240 nan 0.000 0.658