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 1dew_1_B DATA FIRST_RESID 40 DATA SEQUENCE EGPALYEDPP DHKTSPSGKP ATLKICSWNV DGLRAWIKKK GLDWVKEEAP DATA SEQUENCE DILCLQETKC SENKLPAELQ ELPGLSHQYW SAPSDKEGYS GVGLLSRQCP DATA SEQUENCE LKVSYGIGDE EHDQEGRVIV AEFDSFVLVT AYVPNAGRGL VRLEYRQRWD DATA SEQUENCE EAFRKFLKGL ASRKPLVLCG DLNVAHEEID LRNPKGNKKN AGFTPQERQG DATA SEQUENCE FGELLQAVPL ADSFRHLYPN TPYAYTFWTY MMNARSKNVG WRLDYFLLSH DATA SEQUENCE SLLPALCDSK IRSKALGSDH CPITLYLAL 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 40 E HA 0.000 nan 4.350 nan 0.000 0.291 40 E C 0.000 176.588 176.600 -0.020 0.000 1.382 40 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 40 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 41 G N -0.258 108.522 108.800 -0.034 0.000 3.753 41 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.196 41 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.196 41 G C -1.924 172.942 174.900 -0.056 0.000 1.538 41 G CA 0.395 45.474 45.100 -0.035 0.000 1.040 41 G HN 0.426 nan 8.290 nan 0.000 0.427 42 P HA 0.214 nan 4.420 nan 0.000 0.220 42 P C 1.257 178.482 177.300 -0.126 0.000 1.148 42 P CA 1.898 64.953 63.100 -0.076 0.000 0.803 42 P CB 0.015 31.678 31.700 -0.062 0.000 0.782 43 A N -0.631 122.058 122.820 -0.217 0.000 3.033 43 A HA 0.158 4.478 4.320 -0.000 0.000 0.250 43 A C 0.384 177.772 177.584 -0.328 0.000 1.633 43 A CA -0.255 51.502 52.037 -0.466 0.000 1.290 43 A CB -1.691 16.760 19.000 -0.915 0.000 1.048 43 A HN 0.069 nan 8.150 nan 0.000 0.648 44 L N -0.362 120.790 121.223 -0.118 0.000 2.474 44 L HA 0.300 4.640 4.340 -0.000 0.000 0.259 44 L C -0.170 176.761 176.870 0.101 0.000 1.232 44 L CA 0.400 55.241 54.840 0.002 0.000 0.821 44 L CB 0.346 42.397 42.059 -0.014 0.000 1.108 44 L HN 0.494 nan 8.230 nan 0.000 0.495 45 Y N 1.214 121.520 120.300 0.010 0.000 2.391 45 Y HA 0.488 5.038 4.550 0.000 0.000 0.341 45 Y C -0.993 174.920 175.900 0.022 0.000 0.965 45 Y CA -0.945 57.173 58.100 0.031 0.000 1.067 45 Y CB 1.451 39.934 38.460 0.037 0.000 1.199 45 Y HN 0.640 nan 8.280 nan 0.000 0.450 46 E N 4.462 124.246 120.200 -0.693 0.000 2.207 46 E HA 0.204 4.554 4.350 -0.000 0.000 0.250 46 E C -1.732 174.380 176.600 -0.815 0.000 0.890 46 E CA -0.606 55.472 56.400 -0.537 0.000 0.749 46 E CB 0.577 30.117 29.700 -0.266 0.000 1.193 46 E HN 0.607 nan 8.360 nan 0.000 0.423 47 D N 5.788 125.793 120.400 -0.657 0.000 2.401 47 D HA 0.100 4.740 4.640 -0.000 0.000 0.254 47 D C -1.858 174.350 176.300 -0.153 0.000 1.192 47 D CA -1.251 52.555 54.000 -0.322 0.000 0.885 47 D CB 0.747 41.619 40.800 0.119 0.000 1.147 47 D HN 0.304 nan 8.370 nan 0.000 0.478 48 P HA 0.092 nan 4.420 nan 0.000 0.269 48 P C -2.528 174.789 177.300 0.029 0.000 1.211 48 P CA -0.924 62.141 63.100 -0.059 0.000 0.781 48 P CB -0.325 31.341 31.700 -0.057 0.000 0.877 49 P HA 0.008 nan 4.420 nan 0.000 0.269 49 P C -0.518 176.842 177.300 0.100 0.000 1.211 49 P CA 0.478 63.614 63.100 0.060 0.000 0.781 49 P CB 0.109 31.833 31.700 0.039 0.000 0.877 50 D N 0.427 120.880 120.400 0.088 0.000 2.390 50 D HA 0.058 4.698 4.640 -0.000 0.000 0.249 50 D C -0.003 176.273 176.300 -0.040 0.000 1.144 50 D CA 0.584 54.627 54.000 0.071 0.000 0.880 50 D CB -0.254 40.581 40.800 0.057 0.000 1.182 50 D HN 0.387 nan 8.370 nan 0.000 0.451 51 H N 1.228 120.224 119.070 -0.122 0.000 2.661 51 H HA 0.251 4.807 4.556 -0.001 0.000 0.290 51 H C -0.220 174.936 175.328 -0.288 0.000 1.082 51 H CA -0.585 55.377 56.048 -0.143 0.000 1.234 51 H CB 0.402 30.139 29.762 -0.042 0.000 1.387 51 H HN 0.131 nan 8.280 nan 0.000 0.476 52 K N 3.843 123.889 120.400 -0.591 0.000 2.827 52 K HA 0.193 4.513 4.320 -0.000 0.000 0.222 52 K C -0.558 175.826 176.600 -0.361 0.000 1.114 52 K CA -0.055 55.906 56.287 -0.543 0.000 1.206 52 K CB 0.594 32.760 32.500 -0.556 0.000 1.035 52 K HN 0.404 nan 8.250 nan 0.000 0.464 53 T N 0.383 114.709 114.554 -0.381 0.000 2.881 53 T HA 0.160 4.510 4.350 -0.000 0.000 0.290 53 T C -0.245 174.474 174.700 0.033 0.000 1.000 53 T CA -0.777 61.210 62.100 -0.189 0.000 0.978 53 T CB 1.652 70.373 68.868 -0.245 0.000 0.997 53 T HN 0.297 nan 8.240 nan 0.000 0.443 54 S N 3.456 119.168 115.700 0.020 0.000 2.596 54 S HA 0.243 4.713 4.470 -0.000 0.000 0.260 54 S C -1.639 172.997 174.600 0.060 0.000 1.336 54 S CA -0.807 57.419 58.200 0.043 0.000 0.993 54 S CB 0.377 63.583 63.200 0.011 0.000 0.923 54 S HN 0.351 nan 8.310 nan 0.000 0.567 55 P HA -0.053 nan 4.420 nan 0.000 0.218 55 P C 1.392 178.705 177.300 0.022 0.000 1.148 55 P CA 1.475 64.593 63.100 0.029 0.000 0.822 55 P CB -0.151 31.559 31.700 0.017 0.000 0.784 56 S N -2.617 113.092 115.700 0.015 0.000 2.562 56 S HA 0.270 4.740 4.470 -0.000 0.000 0.221 56 S C 1.679 176.283 174.600 0.006 0.000 0.975 56 S CA 0.577 58.782 58.200 0.008 0.000 0.918 56 S CB -0.782 62.420 63.200 0.003 0.000 0.772 56 S HN 0.286 nan 8.310 nan 0.000 0.531 57 G N 1.303 110.109 108.800 0.010 0.000 2.218 57 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 57 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 57 G C -0.001 174.889 174.900 -0.017 0.000 0.994 57 G CA -0.054 45.046 45.100 -0.001 0.000 0.637 57 G HN 0.681 nan 8.290 nan 0.000 0.505 58 K N 2.625 123.017 120.400 -0.014 0.000 2.447 58 K HA 0.340 4.660 4.320 -0.000 0.000 0.281 58 K C -1.875 174.704 176.600 -0.035 0.000 1.031 58 K CA -1.036 55.239 56.287 -0.021 0.000 1.019 58 K CB 0.704 33.195 32.500 -0.014 0.000 0.918 58 K HN 0.167 nan 8.250 nan 0.000 0.476 59 P HA -0.005 nan 4.420 nan 0.000 0.271 59 P C -0.884 176.388 177.300 -0.047 0.000 1.218 59 P CA -0.247 62.815 63.100 -0.063 0.000 0.780 59 P CB 0.968 32.634 31.700 -0.057 0.000 0.901 60 A N 2.819 125.604 122.820 -0.058 0.000 2.498 60 A HA 0.293 4.613 4.320 -0.000 0.000 0.239 60 A C 1.302 178.891 177.584 0.009 0.000 1.068 60 A CA 0.702 52.732 52.037 -0.012 0.000 0.766 60 A CB -0.532 18.480 19.000 0.021 0.000 1.003 60 A HN 0.680 nan 8.150 nan 0.000 0.497 61 T N -0.870 113.690 114.554 0.009 0.000 3.016 61 T HA 0.407 4.757 4.350 -0.000 0.000 0.271 61 T C -0.102 174.600 174.700 0.004 0.000 0.968 61 T CA 0.095 62.200 62.100 0.008 0.000 0.891 61 T CB -0.136 68.730 68.868 -0.003 0.000 1.149 61 T HN 0.641 nan 8.240 nan 0.000 0.524 62 L N 1.261 122.476 121.223 -0.013 0.000 2.410 62 L HA 0.703 5.043 4.340 -0.000 0.000 0.270 62 L C -1.266 175.566 176.870 -0.063 0.000 0.983 62 L CA -0.879 53.926 54.840 -0.057 0.000 0.822 62 L CB 2.252 44.216 42.059 -0.158 0.000 1.285 62 L HN 0.140 nan 8.230 nan 0.000 0.409 63 K N 6.260 126.609 120.400 -0.085 0.000 2.616 63 K HA 0.549 4.869 4.320 -0.000 0.000 0.241 63 K C -1.511 175.007 176.600 -0.137 0.000 0.961 63 K CA -0.395 55.773 56.287 -0.198 0.000 0.942 63 K CB 0.674 33.066 32.500 -0.181 0.000 1.153 63 K HN 0.674 nan 8.250 nan 0.000 0.452 64 I N 3.221 123.695 120.570 -0.160 0.000 2.385 64 I HA 0.285 4.455 4.170 -0.000 0.000 0.294 64 I C -0.246 175.959 176.117 0.145 0.000 0.988 64 I CA -1.013 60.308 61.300 0.034 0.000 1.265 64 I CB 1.529 39.615 38.000 0.143 0.000 1.388 64 I HN 0.572 nan 8.210 nan 0.000 0.480 65 C N 5.243 124.718 119.300 0.292 0.000 2.396 65 C HA 0.671 5.131 4.460 -0.000 0.000 0.321 65 C C 0.010 175.237 174.990 0.394 0.000 1.233 65 C CA -0.159 59.084 59.018 0.375 0.000 1.440 65 C CB 1.042 28.985 27.740 0.339 0.000 2.110 65 C HN 0.840 nan 8.230 nan 0.000 0.473 66 S N 4.808 120.723 115.700 0.358 0.000 2.532 66 S HA 0.891 5.361 4.470 -0.000 0.000 0.301 66 S C -1.751 172.984 174.600 0.226 0.000 1.083 66 S CA -0.265 58.040 58.200 0.176 0.000 1.025 66 S CB 1.279 64.411 63.200 -0.113 0.000 1.056 66 S HN 0.864 nan 8.310 nan 0.000 0.494 67 W N 4.661 125.926 121.300 -0.059 0.000 3.615 67 W HA 0.346 5.007 4.660 0.000 0.000 0.319 67 W C -1.527 174.832 176.519 -0.266 0.000 1.172 67 W CA -0.992 56.277 57.345 -0.128 0.000 1.240 67 W CB 0.917 30.315 29.460 -0.104 0.000 1.313 67 W HN 0.683 nan 8.180 nan 0.000 0.487 68 N N 3.984 122.758 118.700 0.122 0.000 2.439 68 N HA 0.135 4.875 4.740 -0.000 0.000 0.243 68 N C 0.921 176.210 175.510 -0.368 0.000 1.088 68 N CA 0.237 53.120 53.050 -0.278 0.000 0.940 68 N CB 1.293 39.426 38.487 -0.591 0.000 1.180 68 N HN 0.374 nan 8.380 nan 0.000 0.505 69 V N 0.623 120.109 119.914 -0.713 0.000 3.041 69 V HA 0.044 4.163 4.120 -0.000 0.000 0.260 69 V C 0.488 176.312 176.094 -0.449 0.000 1.105 69 V CA 0.819 62.517 62.300 -1.004 0.000 1.125 69 V CB -1.035 29.823 31.823 -1.608 0.000 0.730 69 V HN 0.767 nan 8.190 nan 0.000 0.479 70 D N 0.876 121.089 120.400 -0.311 0.000 2.828 70 D HA 0.122 4.762 4.640 -0.000 0.000 0.241 70 D C 0.402 176.651 176.300 -0.086 0.000 1.142 70 D CA 1.506 55.425 54.000 -0.134 0.000 0.755 70 D CB -1.527 39.300 40.800 0.045 0.000 1.014 70 D HN 2.025 nan 8.370 nan 0.000 0.420 71 G N 0.777 109.491 108.800 -0.143 0.000 3.269 71 G HA2 -0.062 3.897 3.960 -0.000 0.000 0.668 71 G HA3 -0.062 3.897 3.960 -0.000 0.000 0.668 71 G C 0.618 175.493 174.900 -0.042 0.000 1.100 71 G CA -0.056 45.000 45.100 -0.074 0.000 0.940 71 G HN 0.922 nan 8.290 nan 0.000 0.438 72 L N 2.539 123.724 121.223 -0.064 0.000 1.989 72 L HA 0.028 4.367 4.340 -0.000 0.000 0.211 72 L C 2.810 179.767 176.870 0.146 0.000 1.071 72 L CA 2.914 57.776 54.840 0.037 0.000 0.749 72 L CB -0.516 41.534 42.059 -0.015 0.000 0.890 72 L HN 0.645 nan 8.230 nan 0.000 0.431 73 R N -0.169 120.358 120.500 0.046 0.000 2.097 73 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 73 R C 2.329 178.663 176.300 0.056 0.000 1.135 73 R CA 1.927 58.047 56.100 0.033 0.000 0.934 73 R CB -1.137 29.160 30.300 -0.006 0.000 0.846 73 R HN 0.579 nan 8.270 nan 0.000 0.431 74 A N -0.613 122.242 122.820 0.059 0.000 1.908 74 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 74 A C 2.038 179.686 177.584 0.107 0.000 1.181 74 A CA 1.532 53.606 52.037 0.061 0.000 0.627 74 A CB -1.039 17.993 19.000 0.053 0.000 0.818 74 A HN 0.656 nan 8.150 nan 0.000 0.445 75 W N 0.852 122.095 121.300 -0.093 0.000 2.355 75 W HA -0.174 4.485 4.660 -0.001 0.000 0.309 75 W C 1.756 178.216 176.519 -0.099 0.000 1.206 75 W CA 1.942 59.205 57.345 -0.137 0.000 1.284 75 W CB -0.325 28.984 29.460 -0.253 0.000 1.145 75 W HN 0.299 nan 8.180 nan 0.000 0.502 76 I N 0.886 121.429 120.570 -0.045 0.000 2.286 76 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 76 I C 2.223 178.236 176.117 -0.174 0.000 1.115 76 I CA 1.691 62.848 61.300 -0.237 0.000 1.392 76 I CB -0.742 37.222 38.000 -0.060 0.000 1.065 76 I HN -0.018 nan 8.210 nan 0.000 0.418 77 K N 1.039 121.392 120.400 -0.079 0.000 2.147 77 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 77 K C 1.529 178.087 176.600 -0.069 0.000 1.049 77 K CA 1.139 57.391 56.287 -0.058 0.000 0.936 77 K CB -0.067 32.418 32.500 -0.026 0.000 0.722 77 K HN 0.159 nan 8.250 nan 0.000 0.446 78 K N 0.644 120.993 120.400 -0.085 0.000 2.504 78 K HA 0.072 4.392 4.320 -0.000 0.000 0.199 78 K C -0.485 176.049 176.600 -0.110 0.000 1.028 78 K CA 0.105 56.353 56.287 -0.066 0.000 1.164 78 K CB 0.503 32.999 32.500 -0.007 0.000 0.877 78 K HN -0.065 nan 8.250 nan 0.000 0.508 79 K N -1.744 118.556 120.400 -0.167 0.000 3.230 79 K HA -0.166 4.154 4.320 -0.000 0.000 0.285 79 K C 0.876 177.335 176.600 -0.235 0.000 1.196 79 K CA 0.794 56.991 56.287 -0.150 0.000 0.838 79 K CB -2.319 30.161 32.500 -0.033 0.000 1.262 79 K HN 0.503 nan 8.250 nan 0.000 0.492 80 G N 0.745 109.149 108.800 -0.660 0.000 2.402 80 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 80 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 80 G C 1.576 176.038 174.900 -0.730 0.000 1.162 80 G CA 0.711 45.134 45.100 -1.129 0.000 0.777 80 G HN 0.288 nan 8.290 nan 0.000 0.539 81 L N 0.364 121.124 121.223 -0.772 0.000 2.093 81 L HA -0.053 4.286 4.340 -0.000 0.000 0.208 81 L C 2.473 179.339 176.870 -0.006 0.000 1.085 81 L CA 0.948 55.629 54.840 -0.266 0.000 0.755 81 L CB -0.307 41.639 42.059 -0.188 0.000 0.904 81 L HN 0.101 nan 8.230 nan 0.000 0.435 82 D N -0.833 119.552 120.400 -0.024 0.000 2.123 82 D HA -0.252 4.388 4.640 -0.000 0.000 0.196 82 D C 1.682 178.063 176.300 0.136 0.000 0.992 82 D CA 1.137 55.165 54.000 0.046 0.000 0.833 82 D CB -0.213 40.606 40.800 0.031 0.000 0.954 82 D HN 0.411 nan 8.370 nan 0.000 0.455 83 W N 1.001 122.336 121.300 0.060 0.000 2.381 83 W HA -0.163 4.496 4.660 -0.001 0.000 0.301 83 W C 2.035 178.669 176.519 0.191 0.000 1.205 83 W CA 0.949 58.385 57.345 0.153 0.000 1.285 83 W CB -0.169 29.456 29.460 0.274 0.000 1.133 83 W HN -0.244 nan 8.180 nan 0.000 0.521 84 V N 1.325 121.563 119.914 0.540 0.000 2.490 84 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 84 V C 2.202 178.355 176.094 0.100 0.000 1.061 84 V CA 2.210 64.755 62.300 0.408 0.000 1.064 84 V CB -0.736 31.420 31.823 0.556 0.000 0.670 84 V HN 0.168 nan 8.190 nan 0.000 0.461 85 K N -0.165 120.273 120.400 0.063 0.000 2.097 85 K HA -0.210 4.110 4.320 -0.000 0.000 0.205 85 K C 2.174 178.737 176.600 -0.062 0.000 1.050 85 K CA 1.482 57.777 56.287 0.014 0.000 0.938 85 K CB -0.109 32.402 32.500 0.019 0.000 0.718 85 K HN 0.375 nan 8.250 nan 0.000 0.442 86 E N 1.425 121.539 120.200 -0.143 0.000 2.106 86 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 86 E C 1.769 178.201 176.600 -0.280 0.000 0.984 86 E CA 1.284 57.555 56.400 -0.214 0.000 0.806 86 E CB 0.112 29.639 29.700 -0.288 0.000 0.750 86 E HN 0.142 nan 8.360 nan 0.000 0.458 87 E N -0.102 119.843 120.200 -0.424 0.000 2.152 87 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 87 E C 0.422 176.937 176.600 -0.142 0.000 0.983 87 E CA 0.898 57.076 56.400 -0.370 0.000 0.818 87 E CB -0.139 29.256 29.700 -0.508 0.000 0.758 87 E HN 0.302 nan 8.360 nan 0.000 0.467 88 A N 2.195 124.966 122.820 -0.081 0.000 2.466 88 A HA -0.153 4.167 4.320 -0.000 0.000 0.295 88 A C -2.084 175.508 177.584 0.013 0.000 1.465 88 A CA 0.537 52.568 52.037 -0.010 0.000 0.744 88 A CB -1.723 17.271 19.000 -0.010 0.000 1.098 88 A HN 0.123 nan 8.150 nan 0.000 0.402 89 P HA 0.324 nan 4.420 nan 0.000 0.276 89 P C 0.238 177.576 177.300 0.065 0.000 1.252 89 P CA -0.287 62.839 63.100 0.042 0.000 0.802 89 P CB 0.764 32.518 31.700 0.090 0.000 1.035 90 D N -0.123 120.307 120.400 0.051 0.000 2.183 90 D HA 0.121 4.761 4.640 -0.000 0.000 0.205 90 D C 0.733 177.092 176.300 0.098 0.000 0.962 90 D CA 1.239 55.279 54.000 0.067 0.000 0.849 90 D CB 0.439 41.259 40.800 0.034 0.000 0.978 90 D HN 0.335 nan 8.370 nan 0.000 0.488 91 I N 0.791 121.419 120.570 0.097 0.000 2.647 91 I HA 0.288 4.458 4.170 -0.000 0.000 0.295 91 I C -1.255 174.965 176.117 0.172 0.000 1.078 91 I CA -1.022 60.362 61.300 0.139 0.000 1.048 91 I CB 3.054 41.124 38.000 0.116 0.000 1.239 91 I HN -0.222 nan 8.210 nan 0.000 0.421 92 L N 6.292 127.625 121.223 0.183 0.000 2.376 92 L HA 0.608 4.948 4.340 -0.000 0.000 0.275 92 L C -1.280 175.684 176.870 0.157 0.000 0.987 92 L CA 0.031 54.996 54.840 0.210 0.000 0.828 92 L CB 1.353 43.557 42.059 0.243 0.000 1.249 92 L HN 0.657 nan 8.230 nan 0.000 0.409 93 C N 5.788 125.187 119.300 0.163 0.000 2.322 93 C HA 0.694 5.154 4.460 -0.000 0.000 0.324 93 C C -0.164 174.863 174.990 0.062 0.000 1.284 93 C CA -0.981 58.095 59.018 0.097 0.000 1.606 93 C CB 0.443 28.246 27.740 0.104 0.000 2.251 93 C HN 0.704 nan 8.230 nan 0.000 0.502 94 L N 3.245 124.466 121.223 -0.004 0.000 2.346 94 L HA 0.621 4.960 4.340 -0.000 0.000 0.274 94 L C -0.579 176.228 176.870 -0.105 0.000 1.007 94 L CA -0.449 54.337 54.840 -0.091 0.000 0.818 94 L CB 1.464 43.445 42.059 -0.129 0.000 1.284 94 L HN 0.577 nan 8.230 nan 0.000 0.424 95 Q N 0.847 120.519 119.800 -0.214 0.000 2.387 95 Q HA 0.396 4.736 4.340 -0.000 0.000 0.273 95 Q C -0.851 174.846 176.000 -0.505 0.000 1.089 95 Q CA -0.780 54.843 55.803 -0.300 0.000 0.824 95 Q CB 1.862 30.438 28.738 -0.271 0.000 1.367 95 Q HN 0.450 nan 8.270 nan 0.000 0.443 96 E N 0.223 120.026 120.200 -0.661 0.000 2.271 96 E HA -0.252 4.098 4.350 -0.000 0.000 0.223 96 E C 0.117 176.494 176.600 -0.372 0.000 1.223 96 E CA 0.628 56.642 56.400 -0.644 0.000 0.704 96 E CB -0.967 28.264 29.700 -0.782 0.000 1.194 96 E HN 0.907 nan 8.360 nan 0.000 0.375 97 T N -1.942 112.464 114.554 -0.247 0.000 2.821 97 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 97 T C 0.915 175.532 174.700 -0.138 0.000 1.046 97 T CA 1.028 63.034 62.100 -0.157 0.000 1.139 97 T CB -0.119 68.732 68.868 -0.029 0.000 0.871 97 T HN 0.396 nan 8.240 nan 0.000 0.454 98 K N 0.144 120.463 120.400 -0.134 0.000 3.096 98 K HA -0.150 4.169 4.320 -0.000 0.000 0.266 98 K C -0.453 176.102 176.600 -0.075 0.000 1.043 98 K CA 0.287 56.519 56.287 -0.092 0.000 0.758 98 K CB -2.372 30.078 32.500 -0.084 0.000 1.260 98 K HN 0.608 nan 8.250 nan 0.000 0.481 99 C N 0.034 119.279 119.300 -0.091 0.000 2.782 99 C HA 0.478 4.938 4.460 -0.000 0.000 0.328 99 C C 0.354 175.261 174.990 -0.138 0.000 1.145 99 C CA -0.390 58.557 59.018 -0.118 0.000 1.358 99 C CB 2.027 29.669 27.740 -0.164 0.000 1.841 99 C HN 0.518 nan 8.230 nan 0.000 0.477 100 S N 2.470 118.096 115.700 -0.122 0.000 2.592 100 S HA 0.236 4.706 4.470 -0.000 0.000 0.271 100 S C 1.012 175.499 174.600 -0.189 0.000 1.326 100 S CA 0.081 58.212 58.200 -0.116 0.000 1.024 100 S CB 0.761 63.914 63.200 -0.078 0.000 0.921 100 S HN 0.847 nan 8.310 nan 0.000 0.527 101 E N 2.170 122.264 120.200 -0.177 0.000 2.268 101 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 101 E C 1.278 177.776 176.600 -0.170 0.000 0.995 101 E CA 0.709 56.968 56.400 -0.234 0.000 0.836 101 E CB -0.084 29.535 29.700 -0.135 0.000 0.763 101 E HN 0.584 nan 8.360 nan 0.000 0.491 102 N N 0.961 119.592 118.700 -0.114 0.000 2.188 102 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 102 N C 0.677 176.131 175.510 -0.094 0.000 1.018 102 N CA 1.000 54.000 53.050 -0.083 0.000 0.858 102 N CB 0.204 38.656 38.487 -0.059 0.000 0.989 102 N HN 0.013 nan 8.380 nan 0.000 0.426 103 K N -0.045 120.287 120.400 -0.114 0.000 2.500 103 K HA 0.212 4.532 4.320 -0.000 0.000 0.206 103 K C -0.377 176.136 176.600 -0.145 0.000 1.034 103 K CA -0.148 56.075 56.287 -0.108 0.000 1.179 103 K CB 0.442 32.889 32.500 -0.088 0.000 0.884 103 K HN 0.109 nan 8.250 nan 0.000 0.493 104 L N 2.821 123.921 121.223 -0.205 0.000 2.410 104 L HA 0.154 4.494 4.340 -0.000 0.000 0.273 104 L C -2.002 174.780 176.870 -0.146 0.000 1.152 104 L CA -1.963 52.720 54.840 -0.262 0.000 0.855 104 L CB 0.015 41.817 42.059 -0.428 0.000 1.129 104 L HN -0.114 nan 8.230 nan 0.000 0.463 105 P HA -0.039 nan 4.420 nan 0.000 0.266 105 P C 0.137 177.420 177.300 -0.029 0.000 1.193 105 P CA -0.008 63.064 63.100 -0.048 0.000 0.770 105 P CB 0.789 32.476 31.700 -0.021 0.000 0.836 106 A N 2.464 125.273 122.820 -0.019 0.000 2.119 106 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 106 A C 1.671 179.261 177.584 0.011 0.000 1.153 106 A CA 1.186 53.219 52.037 -0.006 0.000 0.692 106 A CB -0.785 18.210 19.000 -0.008 0.000 0.799 106 A HN 0.578 nan 8.150 nan 0.000 0.458 107 E N -0.008 120.200 120.200 0.012 0.000 2.338 107 E HA -0.048 4.302 4.350 -0.000 0.000 0.197 107 E C 1.398 178.030 176.600 0.054 0.000 1.007 107 E CA 0.459 56.872 56.400 0.022 0.000 0.849 107 E CB -0.298 29.407 29.700 0.008 0.000 0.774 107 E HN 0.651 nan 8.360 nan 0.000 0.506 108 L N 0.354 121.622 121.223 0.075 0.000 2.551 108 L HA -0.080 4.260 4.340 -0.000 0.000 0.228 108 L C 1.213 178.150 176.870 0.111 0.000 1.153 108 L CA 0.745 55.667 54.840 0.136 0.000 0.851 108 L CB -0.020 42.153 42.059 0.190 0.000 0.959 108 L HN 0.131 nan 8.230 nan 0.000 0.451 109 Q N 0.057 119.897 119.800 0.066 0.000 2.189 109 Q HA 0.004 4.344 4.340 -0.000 0.000 0.221 109 Q C 0.559 176.579 176.000 0.034 0.000 0.848 109 Q CA -0.082 55.748 55.803 0.046 0.000 1.007 109 Q CB 0.518 29.275 28.738 0.031 0.000 1.116 109 Q HN 0.502 nan 8.270 nan 0.000 0.481 110 E N -0.053 120.172 120.200 0.041 0.000 2.734 110 E HA 0.141 4.491 4.350 -0.000 0.000 0.211 110 E C -0.472 176.153 176.600 0.041 0.000 0.991 110 E CA -0.148 56.272 56.400 0.032 0.000 1.065 110 E CB 0.371 30.087 29.700 0.026 0.000 1.047 110 E HN 0.167 nan 8.360 nan 0.000 0.470 111 L N 2.737 123.992 121.223 0.053 0.000 2.360 111 L HA 0.329 4.669 4.340 -0.000 0.000 0.265 111 L C -1.555 175.340 176.870 0.043 0.000 1.066 111 L CA -1.804 53.074 54.840 0.063 0.000 0.929 111 L CB 0.870 42.987 42.059 0.097 0.000 1.306 111 L HN 0.043 nan 8.230 nan 0.000 0.434 112 P HA -0.133 nan 4.420 nan 0.000 0.219 112 P C 1.195 178.514 177.300 0.030 0.000 1.146 112 P CA 1.057 64.171 63.100 0.023 0.000 0.808 112 P CB 0.401 32.115 31.700 0.024 0.000 0.779 113 G N -0.833 107.996 108.800 0.048 0.000 3.042 113 G HA2 0.220 4.180 3.960 -0.000 0.000 0.212 113 G HA3 0.220 4.180 3.960 -0.000 0.000 0.212 113 G C 0.740 175.692 174.900 0.086 0.000 1.166 113 G CA -0.055 45.084 45.100 0.065 0.000 0.767 113 G HN 0.236 nan 8.290 nan 0.000 0.546 114 L N 1.406 122.673 121.223 0.073 0.000 2.804 114 L HA 0.166 4.506 4.340 -0.000 0.000 0.294 114 L C 1.611 178.495 176.870 0.024 0.000 1.355 114 L CA -0.154 54.739 54.840 0.090 0.000 0.749 114 L CB 1.137 43.266 42.059 0.117 0.000 1.103 114 L HN 0.187 nan 8.230 nan 0.000 0.542 115 S N -2.325 113.331 115.700 -0.074 0.000 2.522 115 S HA 0.014 4.484 4.470 -0.000 0.000 0.227 115 S C 0.794 175.172 174.600 -0.371 0.000 0.986 115 S CA 0.348 58.413 58.200 -0.225 0.000 0.929 115 S CB -0.245 62.780 63.200 -0.291 0.000 0.769 115 S HN 0.419 nan 8.310 nan 0.000 0.529 116 H N 2.341 121.403 119.070 -0.013 0.000 2.818 116 H HA 0.421 4.977 4.556 -0.000 0.000 0.269 116 H C -0.548 174.530 175.328 -0.416 0.000 1.277 116 H CA -0.159 55.809 56.048 -0.133 0.000 1.290 116 H CB 0.038 29.865 29.762 0.109 0.000 1.479 116 H HN 0.552 nan 8.280 nan 0.000 0.507 117 Q N 2.801 122.286 119.800 -0.525 0.000 2.290 117 Q HA 0.340 4.680 4.340 -0.000 0.000 0.259 117 Q C -0.916 174.501 176.000 -0.973 0.000 0.941 117 Q CA -0.524 54.920 55.803 -0.599 0.000 0.912 117 Q CB 1.524 30.187 28.738 -0.125 0.000 1.244 117 Q HN 0.515 nan 8.270 nan 0.000 0.441 118 Y N 1.134 121.169 120.300 -0.442 0.000 2.376 118 Y HA 0.504 5.054 4.550 -0.000 0.000 0.340 118 Y C -0.843 174.717 175.900 -0.566 0.000 0.965 118 Y CA -0.835 57.103 58.100 -0.271 0.000 1.078 118 Y CB 1.272 39.711 38.460 -0.035 0.000 1.193 118 Y HN 0.565 nan 8.280 nan 0.000 0.452 119 W N 0.672 122.145 121.300 0.289 0.000 2.882 119 W HA 0.743 5.402 4.660 -0.000 0.000 0.345 119 W C -0.585 175.994 176.519 0.100 0.000 1.125 119 W CA -0.954 56.487 57.345 0.160 0.000 1.167 119 W CB 2.169 31.665 29.460 0.061 0.000 1.431 119 W HN 0.322 nan 8.180 nan 0.000 0.543 120 S N 0.980 116.881 115.700 0.334 0.000 2.603 120 S HA 0.827 5.296 4.470 -0.000 0.000 0.274 120 S C -1.251 173.432 174.600 0.139 0.000 1.168 120 S CA -0.391 57.908 58.200 0.166 0.000 0.963 120 S CB 0.593 63.930 63.200 0.228 0.000 1.078 120 S HN 0.755 nan 8.310 nan 0.000 0.477 121 A N 4.953 127.817 122.820 0.074 0.000 2.469 121 A HA 0.974 5.294 4.320 -0.000 0.000 0.299 121 A C -2.915 174.700 177.584 0.052 0.000 1.098 121 A CA -1.786 50.283 52.037 0.053 0.000 0.737 121 A CB 1.067 20.082 19.000 0.027 0.000 1.312 121 A HN 0.594 nan 8.150 nan 0.000 0.414 122 P HA 0.088 nan 4.420 nan 0.000 0.268 122 P C 0.513 177.847 177.300 0.057 0.000 1.208 122 P CA 0.141 63.294 63.100 0.087 0.000 0.777 122 P CB 0.737 32.530 31.700 0.154 0.000 0.875 123 S N 0.456 116.185 115.700 0.049 0.000 2.474 123 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 123 S C 0.914 175.525 174.600 0.018 0.000 0.997 123 S CA 1.079 59.296 58.200 0.027 0.000 0.949 123 S CB -0.183 63.032 63.200 0.024 0.000 0.766 123 S HN 0.599 nan 8.310 nan 0.000 0.517 124 D N -0.141 120.274 120.400 0.024 0.000 2.464 124 D HA 0.105 4.745 4.640 -0.000 0.000 0.272 124 D C 0.727 177.035 176.300 0.014 0.000 1.224 124 D CA 0.338 54.343 54.000 0.009 0.000 1.118 124 D CB 0.083 40.879 40.800 -0.007 0.000 1.710 124 D HN 0.209 nan 8.370 nan 0.000 0.479 125 K N 2.992 123.409 120.400 0.028 0.000 1.985 125 K HA 0.003 4.323 4.320 -0.000 0.000 0.234 125 K C 0.300 176.953 176.600 0.089 0.000 1.140 125 K CA 0.465 56.772 56.287 0.033 0.000 1.141 125 K CB -1.296 31.206 32.500 0.003 0.000 1.165 125 K HN 0.080 nan 8.250 nan 0.000 0.301 126 E N 0.465 120.690 120.200 0.042 0.000 2.415 126 E HA 0.210 4.560 4.350 -0.000 0.000 0.263 126 E C 1.170 177.801 176.600 0.052 0.000 0.995 126 E CA 1.323 57.744 56.400 0.035 0.000 0.915 126 E CB 0.672 30.378 29.700 0.008 0.000 0.951 126 E HN 0.913 nan 8.360 nan 0.000 0.449 127 G N 3.367 112.194 108.800 0.044 0.000 2.143 127 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 127 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 127 G C -0.411 174.547 174.900 0.096 0.000 0.991 127 G CA 0.711 45.835 45.100 0.040 0.000 0.689 127 G HN 0.548 nan 8.290 nan 0.000 0.522 128 Y N 0.558 120.842 120.300 -0.026 0.000 2.446 128 Y HA 0.614 5.164 4.550 -0.000 0.000 0.345 128 Y C 0.760 176.655 175.900 -0.008 0.000 0.984 128 Y CA 0.333 58.423 58.100 -0.017 0.000 1.058 128 Y CB 1.818 40.271 38.460 -0.012 0.000 1.220 128 Y HN 1.149 nan 8.280 nan 0.000 0.455 129 S N 2.996 118.274 115.700 -0.704 0.000 3.525 129 S HA 0.044 4.513 4.470 -0.000 0.000 0.629 129 S C -0.069 174.358 174.600 -0.289 0.000 2.621 129 S CA 1.972 59.828 58.200 -0.575 0.000 3.752 129 S CB -1.821 61.001 63.200 -0.630 0.000 0.260 129 S HN 2.777 nan 8.310 nan 0.000 1.214 130 G N -0.813 107.896 108.800 -0.151 0.000 3.069 130 G HA2 0.352 4.312 3.960 -0.000 0.000 0.686 130 G HA3 0.352 4.312 3.960 -0.000 0.000 0.686 130 G C -0.973 173.902 174.900 -0.041 0.000 1.161 130 G CA -0.137 44.928 45.100 -0.058 0.000 0.804 130 G HN 1.522 nan 8.290 nan 0.000 0.608 131 V N 1.462 121.425 119.914 0.082 0.000 3.078 131 V HA 1.037 5.156 4.120 -0.000 0.000 0.311 131 V C 0.733 176.954 176.094 0.213 0.000 1.138 131 V CA 0.276 62.638 62.300 0.104 0.000 1.007 131 V CB 2.441 34.331 31.823 0.113 0.000 1.045 131 V HN 2.179 nan 8.190 nan 0.000 0.432 132 G N 1.936 110.802 108.800 0.111 0.000 2.720 132 G HA2 0.667 4.627 3.960 -0.000 0.000 0.295 132 G HA3 0.667 4.627 3.960 -0.000 0.000 0.295 132 G C -2.263 172.505 174.900 -0.220 0.000 1.437 132 G CA -0.495 44.530 45.100 -0.125 0.000 0.886 132 G HN 0.781 nan 8.290 nan 0.000 0.509 133 L N 1.235 122.274 121.223 -0.307 0.000 2.409 133 L HA 0.745 5.085 4.340 -0.000 0.000 0.272 133 L C -1.609 175.200 176.870 -0.103 0.000 0.980 133 L CA -1.016 53.777 54.840 -0.079 0.000 0.826 133 L CB 1.724 43.837 42.059 0.090 0.000 1.268 133 L HN 0.365 nan 8.230 nan 0.000 0.407 134 L N 4.346 125.559 121.223 -0.018 0.000 2.319 134 L HA 0.558 4.898 4.340 -0.000 0.000 0.281 134 L C -0.057 176.916 176.870 0.171 0.000 1.005 134 L CA 0.048 54.903 54.840 0.025 0.000 0.828 134 L CB 1.580 43.656 42.059 0.027 0.000 1.227 134 L HN 0.510 nan 8.230 nan 0.000 0.415 135 S N 2.305 118.163 115.700 0.263 0.000 2.532 135 S HA 0.538 5.008 4.470 -0.000 0.000 0.301 135 S C 0.979 175.792 174.600 0.354 0.000 1.083 135 S CA -0.576 57.832 58.200 0.346 0.000 1.025 135 S CB 1.562 65.077 63.200 0.526 0.000 1.056 135 S HN 0.749 nan 8.310 nan 0.000 0.494 136 R N 1.983 122.662 120.500 0.299 0.000 2.062 136 R HA 0.109 4.449 4.340 -0.000 0.000 0.229 136 R C 0.290 176.835 176.300 0.408 0.000 1.128 136 R CA 1.038 57.306 56.100 0.279 0.000 0.960 136 R CB -0.091 30.318 30.300 0.181 0.000 0.855 136 R HN 0.702 nan 8.270 nan 0.000 0.432 137 Q N -0.300 119.706 119.800 0.343 0.000 2.205 137 Q HA 0.195 4.535 4.340 -0.000 0.000 0.249 137 Q C -1.012 174.965 176.000 -0.038 0.000 0.948 137 Q CA -0.780 55.152 55.803 0.216 0.000 0.895 137 Q CB 2.346 31.232 28.738 0.247 0.000 1.249 137 Q HN 0.246 nan 8.270 nan 0.000 0.458 138 C N 3.234 122.273 119.300 -0.435 0.000 2.566 138 C HA 0.355 4.815 4.460 -0.000 0.000 0.393 138 C C -2.099 172.667 174.990 -0.374 0.000 1.309 138 C CA -1.392 57.266 59.018 -0.602 0.000 1.801 138 C CB -0.627 26.815 27.740 -0.496 0.000 2.493 138 C HN 0.545 nan 8.230 nan 0.000 0.575 139 P HA 0.137 nan 4.420 nan 0.000 0.271 139 P C 0.846 177.789 177.300 -0.594 0.000 1.218 139 P CA -0.098 62.425 63.100 -0.962 0.000 0.780 139 P CB 0.492 31.606 31.700 -0.977 0.000 0.901 140 L N 0.461 121.339 121.223 -0.576 0.000 2.012 140 L HA -0.104 4.235 4.340 -0.000 0.000 0.210 140 L C 1.264 177.956 176.870 -0.297 0.000 1.073 140 L CA 1.675 56.315 54.840 -0.334 0.000 0.748 140 L CB -0.394 41.504 42.059 -0.268 0.000 0.891 140 L HN 0.445 nan 8.230 nan 0.000 0.431 141 K N -0.850 119.333 120.400 -0.362 0.000 2.527 141 K HA 0.562 4.882 4.320 -0.000 0.000 0.260 141 K C -1.764 174.595 176.600 -0.402 0.000 0.937 141 K CA -0.578 55.527 56.287 -0.304 0.000 0.826 141 K CB 2.617 34.985 32.500 -0.219 0.000 1.359 141 K HN -0.275 nan 8.250 nan 0.000 0.434 142 V N 2.079 121.750 119.914 -0.406 0.000 2.577 142 V HA 0.489 4.609 4.120 -0.000 0.000 0.303 142 V C -0.945 174.817 176.094 -0.553 0.000 1.042 142 V CA -0.730 61.240 62.300 -0.551 0.000 0.872 142 V CB 1.771 33.106 31.823 -0.813 0.000 0.998 142 V HN 0.845 nan 8.190 nan 0.000 0.423 143 S N 2.875 118.231 115.700 -0.574 0.000 2.634 143 S HA 0.859 5.329 4.470 -0.000 0.000 0.296 143 S C -1.540 172.645 174.600 -0.692 0.000 1.104 143 S CA -0.646 57.239 58.200 -0.524 0.000 0.920 143 S CB 1.797 64.891 63.200 -0.177 0.000 1.111 143 S HN 0.559 nan 8.310 nan 0.000 0.493 144 Y N 0.302 120.616 120.300 0.024 0.000 2.425 144 Y HA 0.662 5.212 4.550 -0.000 0.000 0.344 144 Y C 0.747 176.652 175.900 0.008 0.000 0.969 144 Y CA -0.149 57.974 58.100 0.038 0.000 1.052 144 Y CB 1.674 40.166 38.460 0.054 0.000 1.215 144 Y HN 1.128 nan 8.280 nan 0.000 0.451 145 G N 1.697 110.572 108.800 0.125 0.000 2.795 145 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.664 145 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.664 145 G C -0.121 174.601 174.900 -0.296 0.000 1.381 145 G CA -0.343 44.755 45.100 -0.004 0.000 0.853 145 G HN 1.232 nan 8.290 nan 0.000 0.545 146 I N -2.039 118.253 120.570 -0.463 0.000 3.889 146 I HA 0.546 4.716 4.170 -0.000 0.000 0.332 146 I C 1.442 177.206 176.117 -0.589 0.000 1.493 146 I CA 0.560 61.178 61.300 -1.137 0.000 1.158 146 I CB -0.088 37.324 38.000 -0.981 0.000 1.117 146 I HN 2.425 nan 8.210 nan 0.000 0.411 147 G N 1.738 110.384 108.800 -0.255 0.000 2.179 147 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 147 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 147 G C -0.330 174.547 174.900 -0.039 0.000 1.010 147 G CA 0.597 45.651 45.100 -0.076 0.000 0.736 147 G HN 0.649 nan 8.290 nan 0.000 0.513 148 D N -0.502 119.873 120.400 -0.042 0.000 2.473 148 D HA 0.445 5.085 4.640 -0.000 0.000 0.253 148 D C 1.149 177.451 176.300 0.003 0.000 1.233 148 D CA -0.639 53.359 54.000 -0.003 0.000 0.908 148 D CB 1.250 42.076 40.800 0.042 0.000 1.170 148 D HN 0.038 nan 8.370 nan 0.000 0.558 149 E N 2.544 122.741 120.200 -0.005 0.000 2.208 149 E HA -0.261 4.089 4.350 -0.000 0.000 0.202 149 E C 1.319 177.909 176.600 -0.016 0.000 1.014 149 E CA 1.650 58.049 56.400 -0.003 0.000 0.819 149 E CB 0.185 29.881 29.700 -0.007 0.000 0.735 149 E HN 0.673 nan 8.360 nan 0.000 0.469 150 E N -1.363 118.789 120.200 -0.080 0.000 2.158 150 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 150 E C 0.852 177.373 176.600 -0.132 0.000 0.982 150 E CA 0.769 57.073 56.400 -0.159 0.000 0.823 150 E CB 0.045 29.562 29.700 -0.306 0.000 0.766 150 E HN 0.464 nan 8.360 nan 0.000 0.468 151 H N -0.351 118.828 119.070 0.183 0.000 2.542 151 H HA 0.159 4.715 4.556 -0.000 0.000 0.283 151 H C -0.219 175.261 175.328 0.253 0.000 1.059 151 H CA 0.074 56.306 56.048 0.306 0.000 1.162 151 H CB 0.647 30.547 29.762 0.230 0.000 1.539 151 H HN 0.115 nan 8.280 nan 0.000 0.543 152 D N 0.493 121.021 120.400 0.214 0.000 2.559 152 D HA 0.069 4.708 4.640 -0.000 0.000 0.234 152 D C 1.200 177.576 176.300 0.126 0.000 1.226 152 D CA 0.097 54.192 54.000 0.158 0.000 0.830 152 D CB 0.751 41.606 40.800 0.092 0.000 1.028 152 D HN 0.199 nan 8.370 nan 0.000 0.492 153 Q N -0.317 119.563 119.800 0.134 0.000 2.281 153 Q HA 0.152 4.491 4.340 -0.000 0.000 0.215 153 Q C 0.431 176.497 176.000 0.110 0.000 0.867 153 Q CA 0.271 56.131 55.803 0.094 0.000 0.940 153 Q CB 0.982 29.755 28.738 0.060 0.000 1.111 153 Q HN 0.392 nan 8.270 nan 0.000 0.513 154 E N 0.310 120.594 120.200 0.139 0.000 2.651 154 E HA 0.269 4.619 4.350 -0.000 0.000 0.208 154 E C -0.041 176.613 176.600 0.090 0.000 0.997 154 E CA -0.216 56.272 56.400 0.148 0.000 1.020 154 E CB 0.723 30.541 29.700 0.197 0.000 1.052 154 E HN 0.295 nan 8.360 nan 0.000 0.465 155 G N 2.451 111.312 108.800 0.102 0.000 2.370 155 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.293 155 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.293 155 G C 0.551 175.516 174.900 0.107 0.000 0.992 155 G CA 0.409 45.570 45.100 0.101 0.000 1.247 155 G HN 0.321 nan 8.290 nan 0.000 0.505 156 R N -1.451 119.130 120.500 0.134 0.000 2.344 156 R HA 0.335 4.675 4.340 -0.000 0.000 0.209 156 R C 0.433 176.846 176.300 0.189 0.000 0.886 156 R CA 0.396 56.571 56.100 0.124 0.000 1.040 156 R CB 1.124 31.420 30.300 -0.006 0.000 1.114 156 R HN 0.346 nan 8.270 nan 0.000 0.547 157 V N 1.598 121.644 119.914 0.219 0.000 2.841 157 V HA 0.475 4.595 4.120 -0.000 0.000 0.310 157 V C -0.698 175.525 176.094 0.214 0.000 1.090 157 V CA -0.757 61.684 62.300 0.234 0.000 0.930 157 V CB 2.885 34.858 31.823 0.249 0.000 1.014 157 V HN 0.037 nan 8.190 nan 0.000 0.425 158 I N 3.237 123.918 120.570 0.185 0.000 2.686 158 I HA 0.605 4.774 4.170 -0.000 0.000 0.295 158 I C -1.246 174.904 176.117 0.055 0.000 1.114 158 I CA -0.938 60.423 61.300 0.103 0.000 1.038 158 I CB 2.573 40.647 38.000 0.123 0.000 1.238 158 I HN 0.294 nan 8.210 nan 0.000 0.420 159 V N 4.419 124.292 119.914 -0.069 0.000 2.443 159 V HA 0.662 4.782 4.120 -0.000 0.000 0.293 159 V C -0.097 175.890 176.094 -0.179 0.000 1.021 159 V CA -0.568 61.706 62.300 -0.044 0.000 0.848 159 V CB 1.512 33.349 31.823 0.023 0.000 0.998 159 V HN 0.795 nan 8.190 nan 0.000 0.424 160 A N 3.593 126.339 122.820 -0.123 0.000 2.285 160 A HA 0.663 4.983 4.320 -0.000 0.000 0.310 160 A C -0.244 177.206 177.584 -0.222 0.000 1.266 160 A CA -0.511 51.390 52.037 -0.228 0.000 0.832 160 A CB 0.670 19.634 19.000 -0.061 0.000 1.163 160 A HN 0.865 nan 8.150 nan 0.000 0.499 161 E N 2.765 122.733 120.200 -0.386 0.000 2.229 161 E HA 0.526 4.876 4.350 -0.000 0.000 0.283 161 E C -1.229 175.033 176.600 -0.564 0.000 1.030 161 E CA -0.127 56.061 56.400 -0.353 0.000 0.836 161 E CB 0.467 30.005 29.700 -0.270 0.000 1.068 161 E HN 0.505 nan 8.360 nan 0.000 0.401 162 F N 1.801 121.478 119.950 -0.456 0.000 2.611 162 F HA 0.227 4.754 4.527 -0.000 0.000 0.374 162 F C 1.510 177.190 175.800 -0.200 0.000 1.110 162 F CA -0.705 57.087 58.000 -0.347 0.000 1.090 162 F CB 0.615 39.331 39.000 -0.473 0.000 1.388 162 F HN 0.466 nan 8.300 nan 0.000 0.501 163 D N -0.087 120.396 120.400 0.138 0.000 2.095 163 D HA -0.133 4.507 4.640 -0.000 0.000 0.192 163 D C 1.871 178.249 176.300 0.131 0.000 0.990 163 D CA 2.150 56.210 54.000 0.100 0.000 0.836 163 D CB -0.379 40.487 40.800 0.111 0.000 0.979 163 D HN 0.344 nan 8.370 nan 0.000 0.447 164 S N -0.308 115.540 115.700 0.248 0.000 2.522 164 S HA 0.088 4.557 4.470 -0.000 0.000 0.227 164 S C 0.639 175.467 174.600 0.380 0.000 0.986 164 S CA 0.195 58.555 58.200 0.267 0.000 0.929 164 S CB -0.124 63.218 63.200 0.237 0.000 0.769 164 S HN 0.389 nan 8.310 nan 0.000 0.529 165 F N -2.338 117.649 119.950 0.063 0.000 2.877 165 F HA 0.712 5.239 4.527 -0.000 0.000 0.319 165 F C -1.903 173.950 175.800 0.089 0.000 1.174 165 F CA -1.630 56.398 58.000 0.046 0.000 0.903 165 F CB 1.173 40.185 39.000 0.021 0.000 1.357 165 F HN -0.341 nan 8.300 nan 0.000 0.472 166 V N 2.607 122.497 119.914 -0.040 0.000 2.409 166 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 166 V C -0.908 175.184 176.094 -0.002 0.000 1.020 166 V CA -0.582 61.640 62.300 -0.130 0.000 0.848 166 V CB 1.331 33.101 31.823 -0.088 0.000 0.990 166 V HN 0.742 nan 8.190 nan 0.000 0.430 167 L N 6.483 127.686 121.223 -0.033 0.000 2.309 167 L HA 0.804 5.143 4.340 -0.000 0.000 0.282 167 L C -0.585 176.352 176.870 0.111 0.000 1.036 167 L CA 0.121 55.045 54.840 0.140 0.000 0.806 167 L CB 1.740 43.921 42.059 0.202 0.000 1.220 167 L HN 0.456 nan 8.230 nan 0.000 0.429 168 V N 3.971 123.972 119.914 0.144 0.000 2.569 168 V HA 0.453 4.573 4.120 -0.000 0.000 0.301 168 V C -0.237 175.970 176.094 0.188 0.000 1.044 168 V CA -0.505 61.892 62.300 0.161 0.000 0.874 168 V CB 1.830 33.748 31.823 0.159 0.000 1.002 168 V HN 0.853 nan 8.190 nan 0.000 0.424 169 T N 3.521 118.186 114.554 0.186 0.000 2.888 169 T HA 0.902 5.252 4.350 -0.000 0.000 0.284 169 T C -0.383 174.445 174.700 0.214 0.000 1.017 169 T CA 0.293 62.490 62.100 0.162 0.000 1.022 169 T CB 1.544 70.483 68.868 0.117 0.000 1.013 169 T HN 1.216 nan 8.240 nan 0.000 0.465 170 A N 3.014 125.954 122.820 0.200 0.000 2.609 170 A HA 0.662 4.981 4.320 -0.000 0.000 0.291 170 A C -2.041 175.631 177.584 0.147 0.000 1.096 170 A CA -0.716 51.445 52.037 0.206 0.000 0.684 170 A CB 1.256 20.438 19.000 0.303 0.000 1.282 170 A HN 0.947 nan 8.150 nan 0.000 0.412 171 Y N 1.780 122.026 120.300 -0.090 0.000 2.594 171 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 171 Y C -0.704 174.970 175.900 -0.376 0.000 1.019 171 Y CA -0.723 57.252 58.100 -0.208 0.000 1.306 171 Y CB 0.966 39.294 38.460 -0.220 0.000 1.094 171 Y HN 0.541 nan 8.280 nan 0.000 0.534 172 V N 7.396 126.901 119.914 -0.681 0.000 2.655 172 V HA 0.083 4.203 4.120 -0.000 0.000 0.300 172 V C -1.951 173.460 176.094 -1.139 0.000 1.044 172 V CA -1.381 60.340 62.300 -0.965 0.000 1.095 172 V CB 0.450 31.993 31.823 -0.467 0.000 0.952 172 V HN 0.695 nan 8.190 nan 0.000 0.485 173 P HA -0.020 nan 4.420 nan 0.000 0.262 173 P C -0.244 176.768 177.300 -0.480 0.000 1.182 173 P CA 0.232 62.882 63.100 -0.750 0.000 0.761 173 P CB 0.262 31.640 31.700 -0.537 0.000 0.795 174 N N 2.492 120.989 118.700 -0.338 0.000 2.488 174 N HA 0.135 4.875 4.740 -0.000 0.000 0.274 174 N C 0.933 176.380 175.510 -0.104 0.000 1.111 174 N CA -0.109 52.815 53.050 -0.210 0.000 0.974 174 N CB 1.029 39.424 38.487 -0.152 0.000 1.089 174 N HN 0.270 nan 8.380 nan 0.000 0.465 175 A N 2.814 125.588 122.820 -0.076 0.000 2.209 175 A HA 0.213 4.533 4.320 -0.000 0.000 0.212 175 A C 1.097 178.676 177.584 -0.009 0.000 1.158 175 A CA 0.933 52.960 52.037 -0.017 0.000 0.742 175 A CB -1.002 17.997 19.000 -0.001 0.000 0.790 175 A HN 1.009 nan 8.150 nan 0.000 0.472 176 G N -0.676 108.106 108.800 -0.030 0.000 2.880 176 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.617 176 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.617 176 G C -0.421 174.475 174.900 -0.006 0.000 1.493 176 G CA -0.471 44.618 45.100 -0.019 0.000 0.916 176 G HN 0.546 nan 8.290 nan 0.000 0.553 177 R N 0.712 121.211 120.500 -0.001 0.000 2.489 177 R HA 0.446 4.785 4.340 -0.000 0.000 0.287 177 R C 1.596 177.905 176.300 0.016 0.000 1.053 177 R CA 0.875 56.982 56.100 0.012 0.000 1.036 177 R CB 0.139 30.447 30.300 0.013 0.000 0.966 177 R HN 2.411 nan 8.270 nan 0.000 0.432 178 G N 1.835 110.650 108.800 0.025 0.000 2.159 178 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.256 178 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.256 178 G C 0.540 175.455 174.900 0.025 0.000 0.977 178 G CA 0.129 45.243 45.100 0.024 0.000 0.652 178 G HN 0.663 nan 8.290 nan 0.000 0.531 179 L N -1.998 119.241 121.223 0.026 0.000 4.137 179 L HA -0.304 4.036 4.340 -0.000 0.000 0.421 179 L C 2.254 179.141 176.870 0.028 0.000 1.162 179 L CA 0.673 55.530 54.840 0.029 0.000 0.978 179 L CB -2.067 40.013 42.059 0.035 0.000 1.957 179 L HN 0.296 nan 8.230 nan 0.000 0.978 180 V N -0.482 119.443 119.914 0.020 0.000 2.428 180 V HA -0.315 3.805 4.120 -0.000 0.000 0.255 180 V C 2.233 178.344 176.094 0.029 0.000 1.080 180 V CA 2.669 64.979 62.300 0.017 0.000 1.083 180 V CB -0.519 31.306 31.823 0.002 0.000 0.665 180 V HN 0.472 nan 8.190 nan 0.000 0.461 181 R N -1.115 119.408 120.500 0.037 0.000 2.552 181 R HA 0.219 4.558 4.340 -0.000 0.000 0.314 181 R C 1.528 177.892 176.300 0.107 0.000 1.041 181 R CA -0.269 55.879 56.100 0.079 0.000 1.076 181 R CB 0.222 30.563 30.300 0.069 0.000 1.290 181 R HN 0.352 nan 8.270 nan 0.000 0.563 182 L N 1.073 122.339 121.223 0.070 0.000 2.141 182 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 182 L C 1.983 178.896 176.870 0.071 0.000 1.094 182 L CA 1.864 56.739 54.840 0.059 0.000 0.763 182 L CB -0.125 41.960 42.059 0.043 0.000 0.908 182 L HN 0.181 nan 8.230 nan 0.000 0.437 183 E N -1.761 118.493 120.200 0.090 0.000 2.072 183 E HA -0.286 4.064 4.350 -0.000 0.000 0.191 183 E C 2.133 178.810 176.600 0.129 0.000 0.985 183 E CA 1.212 57.668 56.400 0.093 0.000 0.801 183 E CB -0.306 29.448 29.700 0.090 0.000 0.750 183 E HN 0.612 nan 8.360 nan 0.000 0.452 184 Y N 1.183 121.522 120.300 0.065 0.000 2.200 184 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 184 Y C 2.278 178.263 175.900 0.142 0.000 1.137 184 Y CA 1.901 60.067 58.100 0.110 0.000 1.163 184 Y CB -0.209 38.303 38.460 0.086 0.000 0.988 184 Y HN -0.066 nan 8.280 nan 0.000 0.518 185 R N 0.966 121.454 120.500 -0.020 0.000 2.117 185 R HA -0.192 4.147 4.340 -0.000 0.000 0.243 185 R C 2.034 178.309 176.300 -0.043 0.000 1.143 185 R CA 2.247 58.292 56.100 -0.090 0.000 0.968 185 R CB -0.634 29.656 30.300 -0.017 0.000 0.863 185 R HN 0.580 nan 8.270 nan 0.000 0.444 186 Q N -0.599 119.193 119.800 -0.014 0.000 2.123 186 Q HA -0.050 4.290 4.340 -0.000 0.000 0.199 186 Q C 2.194 178.179 176.000 -0.024 0.000 0.966 186 Q CA 1.224 57.030 55.803 0.004 0.000 0.845 186 Q CB -0.077 28.672 28.738 0.019 0.000 0.907 186 Q HN 0.337 nan 8.270 nan 0.000 0.439 187 R N 0.196 120.668 120.500 -0.047 0.000 2.075 187 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 187 R C 2.090 178.300 176.300 -0.149 0.000 1.126 187 R CA 1.215 57.303 56.100 -0.020 0.000 0.963 187 R CB -0.425 29.922 30.300 0.079 0.000 0.858 187 R HN 0.489 nan 8.270 nan 0.000 0.435 188 W N 2.939 123.880 121.300 -0.599 0.000 2.333 188 W HA -0.245 4.415 4.660 -0.000 0.000 0.316 188 W C 0.876 177.124 176.519 -0.452 0.000 1.215 188 W CA 1.620 58.392 57.345 -0.955 0.000 1.278 188 W CB -0.549 28.382 29.460 -0.881 0.000 1.154 188 W HN 0.062 nan 8.180 nan 0.000 0.486 189 D N 0.305 120.662 120.400 -0.072 0.000 2.172 189 D HA -0.266 4.374 4.640 -0.000 0.000 0.196 189 D C 2.021 178.258 176.300 -0.105 0.000 0.999 189 D CA 2.190 56.187 54.000 -0.005 0.000 0.856 189 D CB -0.590 40.268 40.800 0.098 0.000 0.934 189 D HN 0.483 nan 8.370 nan 0.000 0.453 190 E N 0.011 120.139 120.200 -0.121 0.000 2.047 190 E HA -0.114 4.235 4.350 -0.000 0.000 0.191 190 E C 2.012 178.539 176.600 -0.122 0.000 0.987 190 E CA 0.935 57.280 56.400 -0.090 0.000 0.799 190 E CB -0.004 29.666 29.700 -0.049 0.000 0.752 190 E HN 0.174 nan 8.360 nan 0.000 0.449 191 A N 0.631 123.333 122.820 -0.196 0.000 1.933 191 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 191 A C 1.974 179.451 177.584 -0.177 0.000 1.175 191 A CA 1.170 53.102 52.037 -0.174 0.000 0.628 191 A CB -0.803 18.082 19.000 -0.192 0.000 0.814 191 A HN 0.457 nan 8.150 nan 0.000 0.444 192 F N 1.488 121.080 119.950 -0.597 0.000 2.075 192 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 192 F C 2.576 178.272 175.800 -0.174 0.000 1.113 192 F CA 1.786 59.487 58.000 -0.498 0.000 1.218 192 F CB -0.500 38.046 39.000 -0.757 0.000 0.984 192 F HN 0.392 nan 8.300 nan 0.000 0.472 193 R N 0.232 120.641 120.500 -0.152 0.000 2.120 193 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 193 R C 2.031 178.222 176.300 -0.182 0.000 1.123 193 R CA 1.665 57.633 56.100 -0.219 0.000 0.975 193 R CB -0.698 29.511 30.300 -0.152 0.000 0.866 193 R HN 0.205 nan 8.270 nan 0.000 0.446 194 K N 0.111 120.446 120.400 -0.108 0.000 2.057 194 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 194 K C 1.850 178.413 176.600 -0.060 0.000 1.050 194 K CA 1.590 57.833 56.287 -0.073 0.000 0.935 194 K CB -0.241 32.238 32.500 -0.034 0.000 0.715 194 K HN 0.164 nan 8.250 nan 0.000 0.439 195 F N 1.620 121.458 119.950 -0.187 0.000 2.146 195 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 195 F C 1.591 177.259 175.800 -0.221 0.000 1.096 195 F CA 1.167 59.062 58.000 -0.176 0.000 1.275 195 F CB -0.158 38.747 39.000 -0.159 0.000 1.008 195 F HN -0.125 nan 8.300 nan 0.000 0.480 196 L N 0.363 121.257 121.223 -0.548 0.000 2.141 196 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 196 L C 2.574 179.171 176.870 -0.454 0.000 1.094 196 L CA 1.440 55.888 54.840 -0.654 0.000 0.763 196 L CB -0.774 40.928 42.059 -0.596 0.000 0.908 196 L HN 0.149 nan 8.230 nan 0.000 0.437 197 K N 0.560 120.764 120.400 -0.328 0.000 2.097 197 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 197 K C 2.065 178.530 176.600 -0.225 0.000 1.049 197 K CA 1.369 57.517 56.287 -0.232 0.000 0.933 197 K CB -0.230 32.169 32.500 -0.168 0.000 0.717 197 K HN 0.308 nan 8.250 nan 0.000 0.442 198 G N 1.445 110.093 108.800 -0.253 0.000 2.418 198 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 198 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 198 G C 1.501 176.249 174.900 -0.255 0.000 1.158 198 G CA 0.709 45.678 45.100 -0.217 0.000 0.771 198 G HN 0.191 nan 8.290 nan 0.000 0.545 199 L N 0.721 121.707 121.223 -0.395 0.000 1.976 199 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 199 L C 3.436 180.172 176.870 -0.223 0.000 1.071 199 L CA 1.149 55.784 54.840 -0.341 0.000 0.746 199 L CB -0.608 41.171 42.059 -0.467 0.000 0.890 199 L HN 0.296 nan 8.230 nan 0.000 0.432 200 A N -0.571 122.115 122.820 -0.225 0.000 2.032 200 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 200 A C 2.455 179.971 177.584 -0.113 0.000 1.165 200 A CA 2.183 54.128 52.037 -0.153 0.000 0.645 200 A CB -0.625 18.277 19.000 -0.163 0.000 0.807 200 A HN 0.435 nan 8.150 nan 0.000 0.453 201 S N -0.944 114.683 115.700 -0.121 0.000 2.423 201 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 201 S C 1.935 176.492 174.600 -0.072 0.000 1.014 201 S CA 1.433 59.580 58.200 -0.089 0.000 0.965 201 S CB -0.156 62.990 63.200 -0.090 0.000 0.785 201 S HN 0.688 nan 8.310 nan 0.000 0.495 202 R N 0.122 120.572 120.500 -0.082 0.000 2.254 202 R HA 0.341 4.681 4.340 -0.000 0.000 0.193 202 R C 0.476 176.745 176.300 -0.052 0.000 0.929 202 R CA 0.387 56.448 56.100 -0.065 0.000 1.038 202 R CB 0.427 30.683 30.300 -0.074 0.000 1.009 202 R HN 0.089 nan 8.270 nan 0.000 0.512 203 K N 0.137 120.504 120.400 -0.055 0.000 2.598 203 K HA 0.257 4.577 4.320 -0.000 0.000 0.271 203 K C -2.977 173.615 176.600 -0.014 0.000 0.947 203 K CA -1.980 54.292 56.287 -0.025 0.000 0.854 203 K CB 1.908 34.392 32.500 -0.027 0.000 1.401 203 K HN -0.326 nan 8.250 nan 0.000 0.415 204 P HA -0.071 nan 4.420 nan 0.000 0.263 204 P C -1.216 176.125 177.300 0.068 0.000 1.175 204 P CA -0.089 63.035 63.100 0.041 0.000 0.761 204 P CB 0.353 32.102 31.700 0.080 0.000 0.794 205 L N 5.140 126.373 121.223 0.018 0.000 2.334 205 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 205 L C -1.121 175.790 176.870 0.067 0.000 1.013 205 L CA -0.438 54.413 54.840 0.019 0.000 0.816 205 L CB 2.072 44.078 42.059 -0.087 0.000 1.278 205 L HN 0.058 nan 8.230 nan 0.000 0.431 206 V N 5.481 125.480 119.914 0.143 0.000 2.524 206 V HA 0.436 4.556 4.120 -0.000 0.000 0.297 206 V C -1.020 175.180 176.094 0.176 0.000 1.035 206 V CA -0.530 61.885 62.300 0.191 0.000 0.867 206 V CB 1.585 33.592 31.823 0.307 0.000 1.004 206 V HN 0.646 nan 8.190 nan 0.000 0.426 207 L N 7.514 128.819 121.223 0.138 0.000 2.305 207 L HA 0.910 5.250 4.340 -0.000 0.000 0.284 207 L C -0.143 176.795 176.870 0.112 0.000 1.013 207 L CA 0.001 54.914 54.840 0.122 0.000 0.819 207 L CB 1.074 43.170 42.059 0.062 0.000 1.227 207 L HN 0.915 nan 8.230 nan 0.000 0.417 208 C N 2.238 121.560 119.300 0.037 0.000 2.913 208 C HA 1.087 5.547 4.460 -0.000 0.000 0.322 208 C C 0.455 175.388 174.990 -0.095 0.000 1.292 208 C CA 0.052 58.923 59.018 -0.246 0.000 1.649 208 C CB 0.909 28.239 27.740 -0.684 0.000 2.139 208 C HN 1.675 nan 8.230 nan 0.000 0.475 209 G N 0.715 109.412 108.800 -0.171 0.000 2.422 209 G HA2 0.202 4.162 3.960 -0.000 0.000 0.607 209 G HA3 0.202 4.162 3.960 -0.000 0.000 0.607 209 G C -1.458 173.462 174.900 0.033 0.000 1.270 209 G CA 0.002 45.079 45.100 -0.038 0.000 0.992 209 G HN 1.142 nan 8.290 nan 0.000 0.499 210 D N 0.740 121.166 120.400 0.043 0.000 2.374 210 D HA 0.374 5.014 4.640 -0.000 0.000 0.240 210 D C 1.724 178.075 176.300 0.085 0.000 1.229 210 D CA -0.283 53.749 54.000 0.054 0.000 0.895 210 D CB 0.246 41.050 40.800 0.005 0.000 1.046 210 D HN 0.403 nan 8.370 nan 0.000 0.498 211 L N 3.128 124.464 121.223 0.189 0.000 2.591 211 L HA 0.063 4.403 4.340 -0.000 0.000 0.228 211 L C 0.983 177.908 176.870 0.092 0.000 1.133 211 L CA -0.181 54.783 54.840 0.207 0.000 0.880 211 L CB -0.391 41.898 42.059 0.383 0.000 1.033 211 L HN 0.485 nan 8.230 nan 0.000 0.450 212 N N 0.886 119.604 118.700 0.031 0.000 2.735 212 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 212 N C -1.105 174.406 175.510 0.003 0.000 1.083 212 N CA 0.547 53.565 53.050 -0.054 0.000 0.703 212 N CB -0.671 37.702 38.487 -0.189 0.000 1.005 212 N HN 0.127 nan 8.380 nan 0.000 0.550 213 V N -0.730 119.228 119.914 0.074 0.000 2.924 213 V HA 0.661 4.781 4.120 -0.000 0.000 0.300 213 V C -0.261 175.919 176.094 0.142 0.000 1.227 213 V CA -0.874 61.476 62.300 0.082 0.000 0.954 213 V CB 2.021 33.809 31.823 -0.058 0.000 1.055 213 V HN 0.236 nan 8.190 nan 0.000 0.429 214 A N 1.400 124.399 122.820 0.298 0.000 2.294 214 A HA 0.490 4.810 4.320 -0.000 0.000 0.316 214 A C 0.775 178.581 177.584 0.369 0.000 1.359 214 A CA -0.221 52.005 52.037 0.314 0.000 0.956 214 A CB -0.317 18.830 19.000 0.244 0.000 1.155 214 A HN 1.104 nan 8.150 nan 0.000 0.544 215 H N 1.811 120.909 119.070 0.046 0.000 2.254 215 H HA -0.108 4.448 4.556 -0.000 0.000 0.294 215 H C 0.384 175.836 175.328 0.206 0.000 1.071 215 H CA 1.802 57.863 56.048 0.021 0.000 1.228 215 H CB 0.336 30.112 29.762 0.024 0.000 1.358 215 H HN 0.679 nan 8.280 nan 0.000 0.495 216 E N -0.062 120.210 120.200 0.121 0.000 2.446 216 E HA 0.064 4.414 4.350 -0.000 0.000 0.251 216 E C 1.203 177.969 176.600 0.277 0.000 1.087 216 E CA -0.376 56.065 56.400 0.069 0.000 0.937 216 E CB 0.728 30.393 29.700 -0.057 0.000 1.254 216 E HN 0.451 nan 8.360 nan 0.000 0.479 217 E N 0.174 120.502 120.200 0.212 0.000 2.268 217 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 217 E C 1.766 178.336 176.600 -0.051 0.000 0.995 217 E CA 0.356 56.810 56.400 0.089 0.000 0.836 217 E CB 0.011 29.757 29.700 0.077 0.000 0.763 217 E HN 0.373 nan 8.360 nan 0.000 0.491 218 I N 1.203 121.774 120.570 0.001 0.000 2.830 218 I HA -0.165 4.005 4.170 -0.000 0.000 0.263 218 I C 0.788 176.918 176.117 0.022 0.000 1.230 218 I CA 0.918 62.206 61.300 -0.019 0.000 1.480 218 I CB 0.204 38.203 38.000 -0.002 0.000 1.095 218 I HN -0.075 nan 8.210 nan 0.000 0.455 219 D N 1.829 122.257 120.400 0.046 0.000 2.363 219 D HA 0.121 4.761 4.640 -0.000 0.000 0.226 219 D C 0.386 176.712 176.300 0.044 0.000 1.020 219 D CA 0.578 54.625 54.000 0.079 0.000 0.892 219 D CB 0.137 41.021 40.800 0.141 0.000 0.900 219 D HN 0.413 nan 8.370 nan 0.000 0.531 220 L N -3.763 117.383 121.223 -0.129 0.000 2.582 220 L HA 0.540 4.879 4.340 -0.000 0.000 0.257 220 L C 0.681 177.260 176.870 -0.485 0.000 0.974 220 L CA -1.050 53.461 54.840 -0.549 0.000 0.851 220 L CB 2.159 43.568 42.059 -1.083 0.000 1.424 220 L HN -0.475 nan 8.230 nan 0.000 0.412 221 R N 1.157 121.233 120.500 -0.706 0.000 2.096 221 R HA 0.108 4.447 4.340 -0.000 0.000 0.235 221 R C -0.027 176.113 176.300 -0.266 0.000 1.127 221 R CA 1.534 57.460 56.100 -0.290 0.000 0.968 221 R CB -0.229 29.909 30.300 -0.269 0.000 0.861 221 R HN 0.803 nan 8.270 nan 0.000 0.440 222 N N -0.104 118.321 118.700 -0.458 0.000 2.776 222 N HA 0.207 4.947 4.740 -0.000 0.000 0.245 222 N C -2.393 172.826 175.510 -0.485 0.000 1.121 222 N CA -1.487 51.347 53.050 -0.359 0.000 0.852 222 N CB 1.834 40.168 38.487 -0.255 0.000 1.142 222 N HN 0.017 nan 8.380 nan 0.000 0.514 223 P HA 0.011 nan 4.420 nan 0.000 0.217 223 P C 1.114 178.379 177.300 -0.058 0.000 1.154 223 P CA 1.096 63.971 63.100 -0.373 0.000 0.841 223 P CB 0.796 32.396 31.700 -0.166 0.000 0.788 224 K N -0.475 119.900 120.400 -0.042 0.000 2.002 224 K HA -0.017 4.303 4.320 -0.000 0.000 0.209 224 K C 2.199 178.805 176.600 0.009 0.000 1.048 224 K CA 1.727 58.020 56.287 0.010 0.000 0.930 224 K CB -1.299 31.201 32.500 0.002 0.000 0.714 224 K HN 0.077 nan 8.250 nan 0.000 0.438 225 G N 0.117 108.900 108.800 -0.027 0.000 2.776 225 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.209 225 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.209 225 G C 0.671 175.576 174.900 0.008 0.000 1.145 225 G CA 0.302 45.398 45.100 -0.007 0.000 0.791 225 G HN 0.217 nan 8.290 nan 0.000 0.530 226 N N -0.229 118.462 118.700 -0.016 0.000 2.238 226 N HA 0.068 4.808 4.740 -0.000 0.000 0.235 226 N C 1.415 177.035 175.510 0.183 0.000 1.209 226 N CA -0.203 52.871 53.050 0.041 0.000 0.879 226 N CB 0.623 38.994 38.487 -0.194 0.000 1.136 226 N HN 0.310 nan 8.380 nan 0.000 0.517 227 K N 1.642 122.149 120.400 0.178 0.000 2.147 227 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 227 K C 0.946 177.619 176.600 0.123 0.000 1.049 227 K CA 1.175 57.574 56.287 0.186 0.000 0.936 227 K CB 0.252 32.818 32.500 0.109 0.000 0.722 227 K HN 0.010 nan 8.250 nan 0.000 0.446 228 K N 0.611 121.078 120.400 0.112 0.000 2.440 228 K HA 0.122 4.442 4.320 -0.000 0.000 0.206 228 K C -0.415 176.252 176.600 0.113 0.000 1.025 228 K CA -0.263 56.078 56.287 0.090 0.000 1.135 228 K CB 0.445 32.984 32.500 0.065 0.000 0.856 228 K HN 0.072 nan 8.250 nan 0.000 0.502 229 N N 1.066 119.868 118.700 0.171 0.000 2.466 229 N HA 0.243 4.983 4.740 -0.000 0.000 0.294 229 N C -0.731 174.907 175.510 0.214 0.000 1.129 229 N CA -0.353 52.819 53.050 0.203 0.000 0.931 229 N CB 1.481 40.154 38.487 0.309 0.000 1.193 229 N HN 0.074 nan 8.380 nan 0.000 0.500 230 A N 0.164 123.063 122.820 0.131 0.000 2.524 230 A HA 0.451 4.771 4.320 -0.000 0.000 0.250 230 A C 1.295 178.945 177.584 0.111 0.000 1.078 230 A CA 0.931 53.012 52.037 0.073 0.000 0.761 230 A CB -0.709 18.283 19.000 -0.012 0.000 1.012 230 A HN 0.919 nan 8.150 nan 0.000 0.500 231 G N 0.564 109.457 108.800 0.155 0.000 2.307 231 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.210 231 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.210 231 G C 0.251 175.451 174.900 0.499 0.000 1.005 231 G CA 0.549 45.804 45.100 0.259 0.000 0.634 231 G HN 1.352 nan 8.290 nan 0.000 0.496 232 F N 2.934 123.039 119.950 0.259 0.000 2.837 232 F HA 0.405 4.932 4.527 -0.000 0.000 0.328 232 F C 1.213 177.057 175.800 0.074 0.000 1.173 232 F CA 0.586 58.663 58.000 0.129 0.000 1.160 232 F CB 0.363 39.368 39.000 0.007 0.000 1.115 232 F HN 0.298 nan 8.300 nan 0.000 0.512 233 T N -1.642 112.944 114.554 0.054 0.000 2.860 233 T HA 0.204 4.554 4.350 -0.000 0.000 0.299 233 T C -1.649 172.979 174.700 -0.120 0.000 1.045 233 T CA -1.269 60.819 62.100 -0.020 0.000 1.071 233 T CB 1.359 70.242 68.868 0.026 0.000 0.985 233 T HN -0.096 nan 8.240 nan 0.000 0.537 234 P HA -0.084 nan 4.420 nan 0.000 0.215 234 P C 1.629 178.897 177.300 -0.052 0.000 1.153 234 P CA 1.038 64.069 63.100 -0.115 0.000 0.853 234 P CB 0.003 31.659 31.700 -0.074 0.000 0.788 235 Q N -0.308 119.480 119.800 -0.020 0.000 2.135 235 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 235 Q C 2.031 178.046 176.000 0.026 0.000 0.981 235 Q CA 1.565 57.372 55.803 0.007 0.000 0.856 235 Q CB -0.668 28.079 28.738 0.015 0.000 0.902 235 Q HN 0.431 nan 8.270 nan 0.000 0.425 236 E N -0.121 120.093 120.200 0.024 0.000 2.076 236 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 236 E C 2.038 178.692 176.600 0.089 0.000 0.979 236 E CA 0.527 56.962 56.400 0.057 0.000 0.807 236 E CB 0.022 29.755 29.700 0.055 0.000 0.761 236 E HN 0.239 nan 8.360 nan 0.000 0.454 237 R N 0.763 121.286 120.500 0.038 0.000 2.096 237 R HA -0.147 4.192 4.340 -0.000 0.000 0.235 237 R C 2.365 178.782 176.300 0.196 0.000 1.127 237 R CA 1.352 57.520 56.100 0.113 0.000 0.968 237 R CB -0.147 30.108 30.300 -0.075 0.000 0.861 237 R HN 0.212 nan 8.270 nan 0.000 0.440 238 Q N -0.509 119.349 119.800 0.098 0.000 2.079 238 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 238 Q C 2.263 178.314 176.000 0.085 0.000 0.974 238 Q CA 1.352 57.208 55.803 0.088 0.000 0.840 238 Q CB -0.168 28.594 28.738 0.041 0.000 0.898 238 Q HN 0.483 nan 8.270 nan 0.000 0.430 239 G N 0.181 109.033 108.800 0.088 0.000 2.450 239 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 239 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 239 G C 1.130 176.082 174.900 0.087 0.000 1.130 239 G CA 0.406 45.553 45.100 0.079 0.000 0.760 239 G HN 0.274 nan 8.290 nan 0.000 0.557 240 F N 2.097 122.016 119.950 -0.052 0.000 2.163 240 F HA 0.137 4.664 4.527 -0.000 0.000 0.297 240 F C 2.617 178.275 175.800 -0.236 0.000 1.094 240 F CA 1.324 59.224 58.000 -0.166 0.000 1.290 240 F CB -0.442 38.412 39.000 -0.242 0.000 1.017 240 F HN 0.117 nan 8.300 nan 0.000 0.483 241 G N -0.316 108.459 108.800 -0.040 0.000 2.440 241 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 241 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 241 G C 1.531 176.373 174.900 -0.097 0.000 1.154 241 G CA 0.929 46.001 45.100 -0.047 0.000 0.767 241 G HN 0.439 nan 8.290 nan 0.000 0.552 242 E N -0.297 119.864 120.200 -0.066 0.000 2.153 242 E HA -0.083 4.266 4.350 -0.000 0.000 0.194 242 E C 2.371 178.892 176.600 -0.131 0.000 0.988 242 E CA 0.635 56.993 56.400 -0.071 0.000 0.811 242 E CB -0.136 29.540 29.700 -0.040 0.000 0.746 242 E HN 0.386 nan 8.360 nan 0.000 0.466 243 L N 0.955 122.056 121.223 -0.202 0.000 2.017 243 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 243 L C 2.039 178.720 176.870 -0.315 0.000 1.073 243 L CA 1.552 56.230 54.840 -0.271 0.000 0.745 243 L CB -0.222 41.622 42.059 -0.357 0.000 0.894 243 L HN 0.088 nan 8.230 nan 0.000 0.432 244 L N -0.861 120.128 121.223 -0.391 0.000 2.083 244 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 244 L C 2.646 179.426 176.870 -0.150 0.000 1.083 244 L CA 1.552 56.204 54.840 -0.313 0.000 0.752 244 L CB -0.646 41.222 42.059 -0.318 0.000 0.899 244 L HN 0.491 nan 8.230 nan 0.000 0.433 245 Q N -0.169 119.565 119.800 -0.110 0.000 2.269 245 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 245 Q C 2.223 178.191 176.000 -0.054 0.000 0.946 245 Q CA 1.009 56.785 55.803 -0.045 0.000 0.877 245 Q CB 0.228 28.949 28.738 -0.028 0.000 0.963 245 Q HN 0.494 nan 8.270 nan 0.000 0.472 246 A N 0.130 122.896 122.820 -0.090 0.000 1.840 246 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 246 A C 2.176 179.699 177.584 -0.101 0.000 1.198 246 A CA 1.364 53.347 52.037 -0.090 0.000 0.608 246 A CB -0.891 18.047 19.000 -0.102 0.000 0.839 246 A HN 0.230 nan 8.150 nan 0.000 0.443 247 V N 1.009 120.839 119.914 -0.141 0.000 2.231 247 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 247 V C -0.849 175.177 176.094 -0.114 0.000 1.054 247 V CA 2.127 64.332 62.300 -0.158 0.000 1.015 247 V CB -1.849 29.845 31.823 -0.214 0.000 0.638 247 V HN 0.570 nan 8.190 nan 0.000 0.444 248 P HA 0.549 nan 4.420 nan 0.000 0.285 248 P C -1.180 175.971 177.300 -0.249 0.000 1.285 248 P CA -0.394 62.645 63.100 -0.102 0.000 0.854 248 P CB 2.132 33.875 31.700 0.072 0.000 1.180 249 L N -0.293 120.749 121.223 -0.302 0.000 2.393 249 L HA 0.739 5.079 4.340 -0.000 0.000 0.260 249 L C -0.445 176.207 176.870 -0.364 0.000 1.002 249 L CA -1.013 53.599 54.840 -0.379 0.000 0.818 249 L CB 2.249 44.130 42.059 -0.297 0.000 1.369 249 L HN 0.413 nan 8.230 nan 0.000 0.412 250 A N 0.406 123.025 122.820 -0.334 0.000 2.343 250 A HA 0.463 4.783 4.320 -0.000 0.000 0.316 250 A C -1.063 176.515 177.584 -0.010 0.000 1.104 250 A CA -0.467 51.476 52.037 -0.155 0.000 0.768 250 A CB 1.162 20.036 19.000 -0.210 0.000 1.213 250 A HN 0.653 nan 8.150 nan 0.000 0.456 251 D N 2.756 123.229 120.400 0.120 0.000 2.383 251 D HA 0.115 4.755 4.640 -0.000 0.000 0.245 251 D C 1.662 178.163 176.300 0.333 0.000 1.263 251 D CA 0.867 55.044 54.000 0.295 0.000 0.936 251 D CB 0.569 41.620 40.800 0.419 0.000 1.053 251 D HN 0.544 nan 8.370 nan 0.000 0.507 252 S N 3.841 119.728 115.700 0.311 0.000 2.378 252 S HA -0.319 4.151 4.470 -0.000 0.000 0.229 252 S C 1.966 176.775 174.600 0.348 0.000 1.052 252 S CA 0.993 59.366 58.200 0.288 0.000 1.084 252 S CB -0.871 62.498 63.200 0.281 0.000 0.950 252 S HN 0.573 nan 8.310 nan 0.000 0.440 253 F N 2.781 122.917 119.950 0.310 0.000 2.075 253 F HA 0.030 4.557 4.527 -0.000 0.000 0.297 253 F C 2.769 178.755 175.800 0.310 0.000 1.113 253 F CA 1.822 60.025 58.000 0.338 0.000 1.218 253 F CB -0.414 38.779 39.000 0.322 0.000 0.984 253 F HN 0.130 nan 8.300 nan 0.000 0.472 254 R N -0.254 120.552 120.500 0.511 0.000 2.120 254 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 254 R C 2.205 178.600 176.300 0.159 0.000 1.123 254 R CA 1.967 58.273 56.100 0.344 0.000 0.975 254 R CB -1.211 29.348 30.300 0.430 0.000 0.866 254 R HN 0.575 nan 8.270 nan 0.000 0.446 255 H N -0.344 118.773 119.070 0.077 0.000 2.319 255 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 255 H C 1.648 176.890 175.328 -0.143 0.000 1.092 255 H CA 2.370 58.419 56.048 0.001 0.000 1.302 255 H CB -0.175 29.603 29.762 0.027 0.000 1.373 255 H HN 0.225 nan 8.280 nan 0.000 0.497 256 L N -1.069 119.939 121.223 -0.358 0.000 2.131 256 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 256 L C 0.390 176.684 176.870 -0.961 0.000 1.087 256 L CA 0.640 55.019 54.840 -0.769 0.000 0.767 256 L CB -0.001 41.478 42.059 -0.968 0.000 0.917 256 L HN 0.272 nan 8.230 nan 0.000 0.441 257 Y N -1.336 118.771 120.300 -0.321 0.000 2.747 257 Y HA 0.292 4.841 4.550 -0.000 0.000 0.362 257 Y C -1.770 174.037 175.900 -0.155 0.000 1.026 257 Y CA -2.791 55.124 58.100 -0.308 0.000 1.135 257 Y CB -0.206 37.907 38.460 -0.579 0.000 1.175 257 Y HN -0.056 nan 8.280 nan 0.000 0.643 258 P HA -0.149 nan 4.420 nan 0.000 0.216 258 P C 0.634 177.971 177.300 0.062 0.000 1.153 258 P CA 1.702 64.821 63.100 0.032 0.000 0.858 258 P CB 0.457 32.151 31.700 -0.011 0.000 0.789 259 N N -2.486 116.244 118.700 0.050 0.000 2.203 259 N HA 0.046 4.786 4.740 -0.000 0.000 0.207 259 N C -0.129 175.408 175.510 0.045 0.000 1.130 259 N CA 0.335 53.408 53.050 0.040 0.000 0.861 259 N CB -0.154 38.347 38.487 0.023 0.000 1.005 259 N HN 0.075 nan 8.380 nan 0.000 0.507 260 T N 4.346 118.953 114.554 0.089 0.000 2.769 260 T HA 0.171 4.521 4.350 -0.000 0.000 0.293 260 T C -2.044 172.688 174.700 0.053 0.000 0.931 260 T CA -0.575 61.587 62.100 0.103 0.000 1.139 260 T CB 1.412 70.362 68.868 0.137 0.000 0.881 260 T HN 0.194 nan 8.240 nan 0.000 0.532 261 P HA 0.330 nan 4.420 nan 0.000 0.307 261 P C -0.415 176.686 177.300 -0.330 0.000 1.307 261 P CA -0.955 61.952 63.100 -0.321 0.000 0.814 261 P CB 0.771 32.093 31.700 -0.630 0.000 1.311 262 Y N -3.571 116.558 120.300 -0.285 0.000 4.538 262 Y HA -0.237 4.313 4.550 -0.000 0.000 0.225 262 Y C 0.572 175.737 175.900 -1.225 0.000 1.074 262 Y CA 0.197 57.932 58.100 -0.608 0.000 1.942 262 Y CB -2.506 35.897 38.460 -0.096 0.000 1.618 262 Y HN 0.427 nan 8.280 nan 0.000 0.642 263 A N 0.492 122.581 122.820 -1.219 0.000 2.294 263 A HA 0.691 5.010 4.320 -0.000 0.000 0.316 263 A C -0.559 176.386 177.584 -1.064 0.000 1.359 263 A CA -0.263 50.904 52.037 -1.450 0.000 0.956 263 A CB 0.013 18.336 19.000 -1.129 0.000 1.155 263 A HN 0.347 nan 8.150 nan 0.000 0.544 264 Y N 0.282 120.354 120.300 -0.380 0.000 2.630 264 Y HA 0.552 5.101 4.550 -0.000 0.000 0.337 264 Y C 1.428 176.995 175.900 -0.554 0.000 1.051 264 Y CA -0.390 57.458 58.100 -0.419 0.000 1.121 264 Y CB 2.333 40.556 38.460 -0.395 0.000 1.299 264 Y HN 0.587 nan 8.280 nan 0.000 0.498 265 T N -2.840 111.385 114.554 -0.548 0.000 2.975 265 T HA 0.240 4.590 4.350 -0.000 0.000 0.261 265 T C -0.605 173.558 174.700 -0.896 0.000 0.984 265 T CA -0.003 61.745 62.100 -0.587 0.000 0.911 265 T CB 0.055 68.757 68.868 -0.277 0.000 1.127 265 T HN 0.406 nan 8.240 nan 0.000 0.514 266 F N 1.129 120.285 119.950 -1.323 0.000 2.576 266 F HA 0.667 5.194 4.527 -0.000 0.000 0.313 266 F C -2.262 172.813 175.800 -1.208 0.000 1.078 266 F CA -1.555 55.697 58.000 -1.246 0.000 0.921 266 F CB 1.652 39.968 39.000 -1.140 0.000 1.232 266 F HN 0.066 nan 8.300 nan 0.000 0.459 267 W N 4.693 125.086 121.300 -1.512 0.000 3.211 267 W HA 0.221 4.881 4.660 -0.000 0.000 0.335 267 W C -0.549 175.102 176.519 -1.448 0.000 1.113 267 W CA -0.940 55.742 57.345 -1.105 0.000 1.235 267 W CB 1.621 30.794 29.460 -0.479 0.000 1.365 267 W HN 0.587 nan 8.180 nan 0.000 0.476 268 T N 1.676 115.721 114.554 -0.849 0.000 2.928 268 T HA -0.033 4.317 4.350 -0.000 0.000 0.305 268 T C 0.848 175.457 174.700 -0.152 0.000 1.035 268 T CA 0.664 62.522 62.100 -0.403 0.000 1.145 268 T CB 0.469 69.324 68.868 -0.022 0.000 0.963 268 T HN 0.267 nan 8.240 nan 0.000 0.545 269 Y N 3.049 123.317 120.300 -0.054 0.000 2.651 269 Y HA 0.109 4.659 4.550 -0.000 0.000 0.296 269 Y C 1.440 177.337 175.900 -0.005 0.000 1.150 269 Y CA 0.475 58.566 58.100 -0.016 0.000 1.348 269 Y CB -0.635 37.836 38.460 0.018 0.000 0.983 269 Y HN 0.526 nan 8.280 nan 0.000 0.555 270 M N -0.329 119.359 119.600 0.146 0.000 2.314 270 M HA 0.202 4.682 4.480 -0.000 0.000 0.342 270 M C 0.569 176.908 176.300 0.065 0.000 1.171 270 M CA -0.247 55.110 55.300 0.096 0.000 1.098 270 M CB 0.973 33.625 32.600 0.087 0.000 1.559 270 M HN 0.124 nan 8.290 nan 0.000 0.459 271 M N 1.522 121.151 119.600 0.049 0.000 2.576 271 M HA -0.274 4.206 4.480 -0.000 0.000 0.200 271 M C -0.241 176.073 176.300 0.025 0.000 0.487 271 M CA 0.203 55.523 55.300 0.035 0.000 0.553 271 M CB -2.193 30.430 32.600 0.037 0.000 2.042 271 M HN 0.869 nan 8.290 nan 0.000 0.758 272 N N -2.518 116.195 118.700 0.022 0.000 2.693 272 N HA -0.257 4.483 4.740 -0.000 0.000 0.249 272 N C 0.946 176.450 175.510 -0.010 0.000 1.119 272 N CA 1.042 54.093 53.050 0.001 0.000 0.717 272 N CB -1.070 37.412 38.487 -0.008 0.000 1.071 272 N HN 0.857 nan 8.380 nan 0.000 0.555 273 A N 0.474 123.301 122.820 0.011 0.000 1.948 273 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 273 A C 2.257 179.831 177.584 -0.017 0.000 1.177 273 A CA 2.004 54.058 52.037 0.029 0.000 0.636 273 A CB -0.362 18.673 19.000 0.059 0.000 0.815 273 A HN 0.481 nan 8.150 nan 0.000 0.449 274 R N 0.162 120.580 120.500 -0.136 0.000 2.062 274 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 274 R C 2.483 178.556 176.300 -0.378 0.000 1.128 274 R CA 1.764 57.566 56.100 -0.495 0.000 0.960 274 R CB -0.304 29.661 30.300 -0.559 0.000 0.855 274 R HN 0.649 nan 8.270 nan 0.000 0.432 275 S N 0.426 116.003 115.700 -0.205 0.000 2.419 275 S HA -0.133 4.336 4.470 -0.000 0.000 0.235 275 S C 1.506 176.045 174.600 -0.102 0.000 1.019 275 S CA 1.220 59.335 58.200 -0.142 0.000 0.982 275 S CB -0.112 63.037 63.200 -0.086 0.000 0.789 275 S HN 0.367 nan 8.310 nan 0.000 0.490 276 K N 0.662 121.017 120.400 -0.075 0.000 2.367 276 K HA 0.198 4.518 4.320 -0.000 0.000 0.194 276 K C 0.295 176.904 176.600 0.016 0.000 1.027 276 K CA 0.279 56.550 56.287 -0.027 0.000 1.075 276 K CB -0.026 32.471 32.500 -0.005 0.000 0.845 276 K HN 0.333 nan 8.250 nan 0.000 0.529 277 N N 0.873 119.580 118.700 0.011 0.000 2.747 277 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 277 N C -1.194 174.551 175.510 0.391 0.000 1.107 277 N CA 0.335 53.517 53.050 0.220 0.000 0.707 277 N CB -1.429 37.194 38.487 0.227 0.000 1.054 277 N HN -0.091 nan 8.380 nan 0.000 0.555 278 V N 0.474 120.546 119.914 0.263 0.000 2.162 278 V HA 0.653 4.773 4.120 -0.000 0.000 0.255 278 V C 1.395 177.534 176.094 0.075 0.000 1.304 278 V CA 0.343 62.709 62.300 0.111 0.000 1.198 278 V CB 0.369 32.228 31.823 0.061 0.000 1.333 278 V HN 0.455 nan 8.190 nan 0.000 0.493 279 G N 1.747 110.405 108.800 -0.238 0.000 3.251 279 G HA2 0.713 4.673 3.960 -0.000 0.000 0.248 279 G HA3 0.713 4.673 3.960 -0.000 0.000 0.248 279 G C -1.910 172.573 174.900 -0.696 0.000 1.320 279 G CA -0.619 44.231 45.100 -0.417 0.000 0.982 279 G HN 0.365 nan 8.290 nan 0.000 0.575 280 W N -1.191 119.699 121.300 -0.682 0.000 2.882 280 W HA 0.727 5.387 4.660 -0.000 0.000 0.345 280 W C 0.008 176.370 176.519 -0.262 0.000 1.125 280 W CA -1.343 55.757 57.345 -0.408 0.000 1.167 280 W CB 1.556 30.888 29.460 -0.213 0.000 1.431 280 W HN 0.415 nan 8.180 nan 0.000 0.543 281 R N 2.132 122.677 120.500 0.074 0.000 2.278 281 R HA 0.451 4.791 4.340 -0.000 0.000 0.322 281 R C 0.024 176.201 176.300 -0.204 0.000 1.058 281 R CA -0.063 55.943 56.100 -0.157 0.000 0.991 281 R CB -0.038 30.128 30.300 -0.223 0.000 1.140 281 R HN 0.720 nan 8.270 nan 0.000 0.518 282 L N 1.870 122.975 121.223 -0.197 0.000 2.701 282 L HA 0.307 4.647 4.340 -0.000 0.000 0.238 282 L C -0.439 176.372 176.870 -0.099 0.000 1.106 282 L CA 0.069 54.868 54.840 -0.067 0.000 0.898 282 L CB 0.508 42.557 42.059 -0.018 0.000 1.188 282 L HN 0.511 nan 8.230 nan 0.000 0.508 283 D N -0.596 119.632 120.400 -0.287 0.000 2.193 283 D HA 0.503 5.143 4.640 -0.000 0.000 0.244 283 D C -1.006 175.068 176.300 -0.378 0.000 1.064 283 D CA -0.018 53.874 54.000 -0.181 0.000 0.845 283 D CB 1.235 41.983 40.800 -0.087 0.000 1.148 283 D HN -0.135 nan 8.370 nan 0.000 0.464 284 Y N 0.533 120.835 120.300 0.003 0.000 2.698 284 Y HA 0.641 5.191 4.550 -0.000 0.000 0.332 284 Y C -0.893 174.969 175.900 -0.063 0.000 1.119 284 Y CA -1.219 56.932 58.100 0.085 0.000 1.109 284 Y CB 1.462 40.057 38.460 0.224 0.000 1.308 284 Y HN 0.270 nan 8.280 nan 0.000 0.499 285 F N 1.821 121.992 119.950 0.369 0.000 2.745 285 F HA 0.483 5.009 4.527 -0.000 0.000 0.343 285 F C -1.289 174.641 175.800 0.217 0.000 1.196 285 F CA -0.532 57.612 58.000 0.240 0.000 1.021 285 F CB 1.037 40.151 39.000 0.191 0.000 1.297 285 F HN 0.055 nan 8.300 nan 0.000 0.486 286 L N 5.542 126.937 121.223 0.287 0.000 2.307 286 L HA 0.692 5.032 4.340 -0.000 0.000 0.284 286 L C -0.728 176.184 176.870 0.071 0.000 1.023 286 L CA -0.806 54.112 54.840 0.129 0.000 0.810 286 L CB 1.606 43.666 42.059 0.002 0.000 1.231 286 L HN 0.456 nan 8.230 nan 0.000 0.423 287 L N 0.780 121.994 121.223 -0.015 0.000 2.333 287 L HA 0.546 4.886 4.340 -0.000 0.000 0.263 287 L C 0.059 176.820 176.870 -0.181 0.000 1.014 287 L CA -0.770 54.036 54.840 -0.058 0.000 0.820 287 L CB 1.973 44.004 42.059 -0.046 0.000 1.352 287 L HN 0.456 nan 8.230 nan 0.000 0.421 288 S N -0.210 115.400 115.700 -0.151 0.000 2.572 288 S HA 0.079 4.549 4.470 -0.000 0.000 0.279 288 S C 1.081 175.556 174.600 -0.208 0.000 1.341 288 S CA -0.480 57.599 58.200 -0.202 0.000 1.043 288 S CB 0.364 63.505 63.200 -0.099 0.000 0.887 288 S HN 0.541 nan 8.310 nan 0.000 0.516 289 H N 1.861 120.883 119.070 -0.080 0.000 2.426 289 H HA -0.091 4.464 4.556 -0.000 0.000 0.298 289 H C 2.243 177.524 175.328 -0.077 0.000 1.107 289 H CA 1.802 57.794 56.048 -0.092 0.000 1.298 289 H CB -0.530 29.187 29.762 -0.076 0.000 1.377 289 H HN 0.683 nan 8.280 nan 0.000 0.519 290 S N 0.013 115.738 115.700 0.042 0.000 2.660 290 S HA 0.026 4.496 4.470 -0.000 0.000 0.228 290 S C 1.681 176.274 174.600 -0.013 0.000 0.966 290 S CA 0.227 58.436 58.200 0.014 0.000 0.940 290 S CB -0.355 62.851 63.200 0.011 0.000 0.773 290 S HN 0.290 nan 8.310 nan 0.000 0.535 291 L N 0.029 121.229 121.223 -0.037 0.000 2.766 291 L HA 0.395 4.734 4.340 -0.000 0.000 0.242 291 L C 1.670 178.503 176.870 -0.061 0.000 1.136 291 L CA 0.020 54.826 54.840 -0.057 0.000 0.933 291 L CB 0.067 42.081 42.059 -0.075 0.000 1.241 291 L HN 0.304 nan 8.230 nan 0.000 0.522 292 L N 1.108 122.295 121.223 -0.060 0.000 2.017 292 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 292 L C -0.254 176.612 176.870 -0.006 0.000 1.073 292 L CA 1.336 56.136 54.840 -0.068 0.000 0.745 292 L CB -1.667 40.325 42.059 -0.113 0.000 0.894 292 L HN 0.216 nan 8.230 nan 0.000 0.432 293 P HA -0.150 nan 4.420 nan 0.000 0.226 293 P C 0.770 178.069 177.300 -0.001 0.000 1.146 293 P CA 1.500 64.605 63.100 0.008 0.000 0.773 293 P CB 0.080 31.782 31.700 0.004 0.000 0.772 294 A N -1.062 121.747 122.820 -0.018 0.000 2.348 294 A HA 0.195 4.515 4.320 -0.000 0.000 0.224 294 A C 0.748 178.314 177.584 -0.029 0.000 1.227 294 A CA -0.210 51.808 52.037 -0.032 0.000 0.885 294 A CB -0.511 18.451 19.000 -0.062 0.000 0.933 294 A HN 0.164 nan 8.150 nan 0.000 0.506 295 L N 0.065 121.283 121.223 -0.008 0.000 2.313 295 L HA 0.306 4.646 4.340 -0.000 0.000 0.282 295 L C 0.658 177.558 176.870 0.051 0.000 1.092 295 L CA 0.027 54.874 54.840 0.013 0.000 0.831 295 L CB 0.712 42.788 42.059 0.028 0.000 1.159 295 L HN 0.299 nan 8.230 nan 0.000 0.442 296 C N 2.786 122.132 119.300 0.076 0.000 2.520 296 C HA 0.400 4.859 4.460 -0.000 0.000 0.291 296 C C 0.457 175.552 174.990 0.175 0.000 1.364 296 C CA -0.033 59.062 59.018 0.129 0.000 1.781 296 C CB -0.448 27.332 27.740 0.067 0.000 2.171 296 C HN 0.935 nan 8.230 nan 0.000 0.516 297 D N -1.657 118.859 120.400 0.193 0.000 2.683 297 D HA 0.276 4.916 4.640 -0.000 0.000 0.246 297 D C -1.610 174.836 176.300 0.244 0.000 1.238 297 D CA 0.077 54.218 54.000 0.236 0.000 0.759 297 D CB 1.550 42.538 40.800 0.313 0.000 1.349 297 D HN -0.018 nan 8.370 nan 0.000 0.426 298 S N 1.176 117.057 115.700 0.301 0.000 2.756 298 S HA 0.526 4.996 4.470 -0.000 0.000 0.303 298 S C -1.061 173.836 174.600 0.495 0.000 1.135 298 S CA -0.762 57.639 58.200 0.335 0.000 1.066 298 S CB 0.336 63.784 63.200 0.413 0.000 1.008 298 S HN 0.238 nan 8.310 nan 0.000 0.482 299 K N 3.672 124.300 120.400 0.379 0.000 2.166 299 K HA 0.582 4.902 4.320 -0.000 0.000 0.245 299 K C -0.705 176.085 176.600 0.317 0.000 0.967 299 K CA -0.749 55.764 56.287 0.376 0.000 0.863 299 K CB 1.599 34.284 32.500 0.309 0.000 1.107 299 K HN 0.575 nan 8.250 nan 0.000 0.436 300 I N 2.808 123.548 120.570 0.283 0.000 2.439 300 I HA 0.204 4.374 4.170 -0.000 0.000 0.283 300 I C -0.004 176.226 176.117 0.189 0.000 1.023 300 I CA -0.900 60.501 61.300 0.168 0.000 1.100 300 I CB 1.326 39.365 38.000 0.065 0.000 1.238 300 I HN 0.168 nan 8.210 nan 0.000 0.445 301 R N 4.434 125.004 120.500 0.116 0.000 3.710 301 R HA 0.178 4.518 4.340 -0.000 0.000 0.201 301 R C 0.949 177.273 176.300 0.040 0.000 1.641 301 R CA -0.147 56.018 56.100 0.108 0.000 1.390 301 R CB -0.264 30.105 30.300 0.116 0.000 1.341 301 R HN 0.573 nan 8.270 nan 0.000 0.728 302 S N 1.146 116.934 115.700 0.146 0.000 2.419 302 S HA -0.162 4.307 4.470 -0.000 0.000 0.235 302 S C 1.337 175.940 174.600 0.006 0.000 1.019 302 S CA 1.287 59.580 58.200 0.155 0.000 0.982 302 S CB 0.102 63.432 63.200 0.217 0.000 0.789 302 S HN 0.473 nan 8.310 nan 0.000 0.490 303 K N 1.387 121.803 120.400 0.025 0.000 2.305 303 K HA 0.258 4.578 4.320 -0.000 0.000 0.199 303 K C 0.696 177.289 176.600 -0.011 0.000 1.047 303 K CA 0.387 56.682 56.287 0.014 0.000 0.976 303 K CB -0.007 32.541 32.500 0.080 0.000 0.765 303 K HN 0.287 nan 8.250 nan 0.000 0.474 304 A N 2.056 124.797 122.820 -0.132 0.000 2.491 304 A HA 0.258 4.578 4.320 -0.000 0.000 0.261 304 A C -0.073 177.448 177.584 -0.104 0.000 1.101 304 A CA -0.056 51.752 52.037 -0.381 0.000 0.772 304 A CB -0.126 18.050 19.000 -1.374 0.000 1.043 304 A HN 0.156 nan 8.150 nan 0.000 0.501 305 L N 1.677 122.952 121.223 0.086 0.000 2.347 305 L HA 0.807 5.147 4.340 -0.000 0.000 0.268 305 L C 1.375 178.482 176.870 0.395 0.000 1.019 305 L CA 0.013 54.981 54.840 0.213 0.000 0.806 305 L CB 1.393 43.529 42.059 0.127 0.000 1.339 305 L HN 0.992 nan 8.230 nan 0.000 0.463 306 G N -0.348 108.665 108.800 0.355 0.000 2.318 306 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.172 306 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.172 306 G C -0.070 175.067 174.900 0.395 0.000 1.002 306 G CA 0.150 45.463 45.100 0.355 0.000 0.697 306 G HN 0.789 nan 8.290 nan 0.000 0.483 307 S N -0.537 115.426 115.700 0.438 0.000 2.611 307 S HA 0.481 4.950 4.470 -0.000 0.000 0.268 307 S C 0.082 174.872 174.600 0.316 0.000 1.156 307 S CA 0.798 59.232 58.200 0.391 0.000 0.817 307 S CB 0.927 64.276 63.200 0.248 0.000 1.122 307 S HN 0.357 nan 8.310 nan 0.000 0.466 308 D N 0.456 120.846 120.400 -0.016 0.000 2.378 308 D HA 0.089 4.729 4.640 -0.000 0.000 0.227 308 D C 0.441 176.711 176.300 -0.051 0.000 1.012 308 D CA 0.916 54.692 54.000 -0.374 0.000 0.905 308 D CB -0.369 39.896 40.800 -0.891 0.000 0.895 308 D HN 0.518 nan 8.370 nan 0.000 0.532 309 H N -0.557 118.634 119.070 0.201 0.000 2.573 309 H HA 0.466 5.022 4.556 -0.000 0.000 0.351 309 H C -0.039 175.510 175.328 0.368 0.000 1.163 309 H CA -1.024 55.161 56.048 0.228 0.000 1.205 309 H CB 2.097 31.974 29.762 0.192 0.000 1.605 309 H HN 0.197 nan 8.280 nan 0.000 0.525 310 C N 1.945 121.419 119.300 0.291 0.000 2.562 310 C HA 0.629 5.089 4.460 -0.000 0.000 0.332 310 C C -2.520 172.216 174.990 -0.424 0.000 1.201 310 C CA -2.328 56.688 59.018 -0.003 0.000 1.803 310 C CB 2.239 30.103 27.740 0.207 0.000 2.328 310 C HN 0.521 nan 8.230 nan 0.000 0.500 311 P HA 0.451 nan 4.420 nan 0.000 0.276 311 P C -0.776 176.378 177.300 -0.243 0.000 1.244 311 P CA 0.063 62.657 63.100 -0.842 0.000 0.801 311 P CB 0.886 31.763 31.700 -1.370 0.000 1.006 312 I N -2.239 118.335 120.570 0.007 0.000 2.689 312 I HA 0.686 4.856 4.170 -0.000 0.000 0.299 312 I C -0.802 175.548 176.117 0.387 0.000 1.059 312 I CA -0.727 60.692 61.300 0.198 0.000 1.055 312 I CB 2.462 40.598 38.000 0.227 0.000 1.243 312 I HN 0.082 nan 8.210 nan 0.000 0.425 313 T N 5.327 120.069 114.554 0.313 0.000 2.893 313 T HA 0.620 4.969 4.350 -0.000 0.000 0.293 313 T C -0.984 173.567 174.700 -0.249 0.000 1.027 313 T CA -0.431 61.725 62.100 0.095 0.000 0.988 313 T CB 2.078 70.944 68.868 -0.004 0.000 1.043 313 T HN 0.522 nan 8.240 nan 0.000 0.461 314 L N 2.785 123.584 121.223 -0.707 0.000 2.346 314 L HA 0.679 5.019 4.340 -0.000 0.000 0.274 314 L C -1.767 174.792 176.870 -0.518 0.000 1.007 314 L CA -0.655 53.718 54.840 -0.779 0.000 0.818 314 L CB 1.188 42.361 42.059 -1.476 0.000 1.284 314 L HN 0.682 nan 8.230 nan 0.000 0.424 315 Y N 4.926 125.109 120.300 -0.194 0.000 2.376 315 Y HA 0.712 5.262 4.550 -0.000 0.000 0.340 315 Y C -0.766 175.056 175.900 -0.129 0.000 0.965 315 Y CA -0.681 57.347 58.100 -0.120 0.000 1.078 315 Y CB 1.810 40.242 38.460 -0.047 0.000 1.193 315 Y HN 0.352 nan 8.280 nan 0.000 0.452 316 L N 2.893 124.131 121.223 0.024 0.000 2.464 316 L HA 0.657 4.997 4.340 -0.000 0.000 0.266 316 L C -0.604 176.236 176.870 -0.050 0.000 0.965 316 L CA -1.176 53.628 54.840 -0.060 0.000 0.833 316 L CB 2.236 44.180 42.059 -0.193 0.000 1.296 316 L HN 0.703 nan 8.230 nan 0.000 0.405 317 A N 3.678 126.473 122.820 -0.042 0.000 2.923 317 A HA 0.583 4.903 4.320 -0.000 0.000 0.306 317 A C -0.472 177.081 177.584 -0.051 0.000 1.542 317 A CA -0.098 51.917 52.037 -0.036 0.000 1.225 317 A CB -0.279 18.706 19.000 -0.024 0.000 1.147 317 A HN 0.456 nan 8.150 nan 0.000 0.542 318 L N 0.000 121.182 121.223 -0.068 0.000 2.949 318 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 318 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 318 L CB 0.000 41.978 42.059 -0.135 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502