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 3obe_1_B DATA FIRST_RESID 39 DATA SEQUENCE VSSATAGKKX GLQTYSLGQE LLQDXPNGLN RLAKAGYTDL EIFGYREDTG DATA SEQUENCE KFGDYNXXNT TFIASKDYKK XVDDAGLRIS SSHLTPSLRE YTKENXPKFD DATA SEQUENCE EFWKKATDIH AELGVSCXVQ PSLPRIENED DAKVVSEIFN RAGEITKKAG DATA SEQUENCE ILWGYHNHSN EFKRVLKAGE KPEQNPNPWA PPKGTYIEEL FLKNTDPDKV DATA SEQUENCE XFELDVYWAV XGQQDPVEWX ENYPNRFKLL HIKDRWIIGD SGXXNFPNIF DATA SEQUENCE KKAYEIGILG YYVELEGDKK GRTQFEGVEK SAAYLQAAPF VK 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 39 V HA 0.000 nan 4.120 nan 0.000 0.244 39 V C 0.000 176.073 176.094 -0.035 0.000 1.182 39 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 39 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 40 S N -0.336 115.341 115.700 -0.038 0.000 2.475 40 S HA 0.571 5.041 4.470 0.000 0.000 0.298 40 S C 0.933 175.513 174.600 -0.033 0.000 1.119 40 S CA 0.435 58.615 58.200 -0.033 0.000 1.085 40 S CB 1.521 64.701 63.200 -0.032 0.000 1.028 40 S HN 1.647 nan 8.310 nan 0.000 0.489 41 S N 3.287 118.971 115.700 -0.028 0.000 2.547 41 S HA 0.047 4.517 4.470 0.000 0.000 0.235 41 S C 1.509 176.094 174.600 -0.026 0.000 0.980 41 S CA 0.791 58.975 58.200 -0.026 0.000 0.941 41 S CB -0.203 62.984 63.200 -0.022 0.000 0.763 41 S HN 0.872 nan 8.310 nan 0.000 0.532 42 A N 0.903 123.707 122.820 -0.027 0.000 2.348 42 A HA 0.263 4.583 4.320 0.000 0.000 0.224 42 A C 0.800 178.365 177.584 -0.032 0.000 1.227 42 A CA -0.159 51.862 52.037 -0.027 0.000 0.885 42 A CB -0.040 18.946 19.000 -0.024 0.000 0.933 42 A HN 0.303 nan 8.150 nan 0.000 0.506 43 T N 2.471 117.002 114.554 -0.038 0.000 2.769 43 T HA 0.446 4.796 4.350 0.000 0.000 0.293 43 T C 0.584 175.256 174.700 -0.047 0.000 0.931 43 T CA 0.294 62.367 62.100 -0.046 0.000 1.139 43 T CB 0.748 69.584 68.868 -0.054 0.000 0.881 43 T HN 0.523 nan 8.240 nan 0.000 0.532 44 A N 3.801 126.593 122.820 -0.047 0.000 2.567 44 A HA 0.483 4.803 4.320 0.000 0.000 0.240 44 A C 1.163 178.715 177.584 -0.053 0.000 1.053 44 A CA -0.167 51.843 52.037 -0.044 0.000 0.755 44 A CB -0.156 18.819 19.000 -0.042 0.000 0.978 44 A HN 0.975 nan 8.150 nan 0.000 0.507 45 G N 1.704 110.475 108.800 -0.048 0.000 2.594 45 G HA2 0.379 4.339 3.960 0.000 0.000 0.243 45 G HA3 0.379 4.339 3.960 0.000 0.000 0.243 45 G C -0.058 174.809 174.900 -0.056 0.000 1.229 45 G CA -0.606 44.460 45.100 -0.057 0.000 0.843 45 G HN 0.792 nan 8.290 nan 0.000 0.578 46 K N 1.752 122.111 120.400 -0.068 0.000 2.312 46 K HA 0.180 4.500 4.320 0.000 0.000 0.287 46 K C 0.264 176.834 176.600 -0.049 0.000 1.062 46 K CA -0.480 55.776 56.287 -0.051 0.000 0.934 46 K CB 0.971 33.425 32.500 -0.076 0.000 1.027 46 K HN 0.257 nan 8.250 nan 0.000 0.478 50 L N 0.056 121.333 121.223 0.089 0.000 2.436 50 L HA 0.781 5.121 4.340 0.000 0.000 0.268 50 L C -0.345 176.471 176.870 -0.089 0.000 0.974 50 L CA -0.846 53.903 54.840 -0.152 0.000 0.826 50 L CB 2.296 43.970 42.059 -0.642 0.000 1.291 50 L HN 0.670 nan 8.230 nan 0.000 0.406 51 Q N 1.693 121.400 119.800 -0.154 0.000 2.323 51 Q HA 0.234 4.574 4.340 0.000 0.000 0.257 51 Q C 0.776 176.728 176.000 -0.079 0.000 1.022 51 Q CA 0.772 56.473 55.803 -0.170 0.000 0.919 51 Q CB 1.132 29.737 28.738 -0.222 0.000 1.220 51 Q HN 0.799 nan 8.270 nan 0.000 0.427 52 T N 1.550 116.118 114.554 0.022 0.000 3.035 52 T HA -0.160 4.190 4.350 0.000 0.000 0.268 52 T C 1.297 176.086 174.700 0.149 0.000 1.109 52 T CA 0.922 63.068 62.100 0.078 0.000 1.119 52 T CB -0.493 68.472 68.868 0.162 0.000 0.900 52 T HN 0.638 nan 8.240 nan 0.000 0.503 53 Y N 2.834 123.088 120.300 -0.077 0.000 2.241 53 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 53 Y C 2.545 178.320 175.900 -0.208 0.000 1.166 53 Y CA 1.170 58.985 58.100 -0.475 0.000 1.203 53 Y CB -0.693 37.399 38.460 -0.613 0.000 0.977 53 Y HN 0.272 nan 8.280 nan 0.000 0.529 54 S N 0.091 115.734 115.700 -0.094 0.000 2.407 54 S HA -0.236 4.234 4.470 0.000 0.000 0.235 54 S C 1.867 176.339 174.600 -0.214 0.000 1.036 54 S CA 1.768 59.884 58.200 -0.140 0.000 1.013 54 S CB -0.467 62.639 63.200 -0.156 0.000 0.820 54 S HN 0.502 nan 8.310 nan 0.000 0.476 55 L N 0.275 121.350 121.223 -0.246 0.000 2.529 55 L HA 0.211 4.551 4.340 0.000 0.000 0.223 55 L C 1.781 178.537 176.870 -0.189 0.000 1.113 55 L CA 0.217 54.883 54.840 -0.290 0.000 0.861 55 L CB -0.939 40.868 42.059 -0.419 0.000 1.012 55 L HN 0.481 nan 8.230 nan 0.000 0.461 56 G N 0.344 109.017 108.800 -0.212 0.000 2.634 56 G HA2 -0.399 3.561 3.960 0.000 0.000 0.309 56 G HA3 -0.399 3.561 3.960 0.000 0.000 0.309 56 G C 0.742 175.619 174.900 -0.038 0.000 1.265 56 G CA 0.489 45.483 45.100 -0.176 0.000 0.998 56 G HN 0.235 nan 8.290 nan 0.000 0.551 57 Q N 0.613 120.403 119.800 -0.017 0.000 2.369 57 Q HA 0.015 4.355 4.340 0.000 0.000 0.206 57 Q C 2.591 178.619 176.000 0.048 0.000 0.963 57 Q CA 1.695 57.510 55.803 0.021 0.000 0.894 57 Q CB -0.210 28.540 28.738 0.020 0.000 0.965 57 Q HN 0.850 nan 8.270 nan 0.000 0.475 58 E N 0.112 120.344 120.200 0.054 0.000 2.153 58 E HA -0.181 4.169 4.350 0.000 0.000 0.194 58 E C 1.750 178.500 176.600 0.251 0.000 0.988 58 E CA 0.756 57.248 56.400 0.154 0.000 0.811 58 E CB 0.040 29.848 29.700 0.180 0.000 0.746 58 E HN 0.124 nan 8.360 nan 0.000 0.466 59 L N 0.331 121.634 121.223 0.134 0.000 2.130 59 L HA -0.000 4.340 4.340 0.000 0.000 0.200 59 L C 1.973 178.904 176.870 0.101 0.000 1.075 59 L CA 1.194 56.131 54.840 0.163 0.000 0.768 59 L CB -0.254 41.834 42.059 0.048 0.000 0.933 59 L HN 0.058 nan 8.230 nan 0.000 0.451 60 L N 0.071 121.330 121.223 0.061 0.000 2.189 60 L HA -0.248 4.092 4.340 0.000 0.000 0.214 60 L C 2.567 179.442 176.870 0.009 0.000 1.097 60 L CA 1.710 56.562 54.840 0.020 0.000 0.764 60 L CB -0.614 41.455 42.059 0.017 0.000 0.900 60 L HN 0.575 nan 8.230 nan 0.000 0.436 61 Q N -1.255 118.565 119.800 0.033 0.000 2.378 61 Q HA -0.015 4.325 4.340 0.000 0.000 0.205 61 Q C 0.366 176.377 176.000 0.019 0.000 0.954 61 Q CA 0.686 56.502 55.803 0.021 0.000 0.901 61 Q CB 0.297 29.054 28.738 0.032 0.000 0.981 61 Q HN 0.343 nan 8.270 nan 0.000 0.483 65 N N 0.785 119.489 118.700 0.006 0.000 2.216 65 N HA -0.031 4.709 4.740 0.000 0.000 0.183 65 N C 1.834 177.337 175.510 -0.012 0.000 1.017 65 N CA 1.802 54.843 53.050 -0.015 0.000 0.861 65 N CB -0.410 38.053 38.487 -0.040 0.000 0.986 65 N HN 0.398 nan 8.380 nan 0.000 0.428 66 G N 1.709 110.535 108.800 0.042 0.000 2.418 66 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 66 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 66 G C 1.718 176.745 174.900 0.212 0.000 1.158 66 G CA 0.333 45.540 45.100 0.178 0.000 0.771 66 G HN 0.200 nan 8.290 nan 0.000 0.545 67 L N 0.489 121.790 121.223 0.131 0.000 2.046 67 L HA -0.085 4.255 4.340 0.000 0.000 0.208 67 L C 2.726 179.650 176.870 0.090 0.000 1.077 67 L CA 0.868 55.772 54.840 0.106 0.000 0.747 67 L CB -0.434 41.670 42.059 0.075 0.000 0.896 67 L HN 0.112 nan 8.230 nan 0.000 0.432 68 N N 0.282 119.017 118.700 0.058 0.000 2.120 68 N HA -0.157 4.583 4.740 0.000 0.000 0.188 68 N C 1.908 177.446 175.510 0.047 0.000 1.024 68 N CA 1.191 54.264 53.050 0.038 0.000 0.852 68 N CB -0.242 38.252 38.487 0.011 0.000 1.003 68 N HN 0.290 nan 8.380 nan 0.000 0.424 69 R N 0.512 121.036 120.500 0.042 0.000 2.091 69 R HA -0.011 4.329 4.340 0.000 0.000 0.238 69 R C 2.267 178.668 176.300 0.167 0.000 1.136 69 R CA 0.847 56.977 56.100 0.050 0.000 0.959 69 R CB -0.435 29.821 30.300 -0.074 0.000 0.856 69 R HN 0.234 nan 8.270 nan 0.000 0.437 70 L N -0.010 121.353 121.223 0.234 0.000 2.046 70 L HA -0.157 4.183 4.340 0.000 0.000 0.208 70 L C 2.701 179.723 176.870 0.255 0.000 1.077 70 L CA 1.258 56.274 54.840 0.292 0.000 0.747 70 L CB -0.622 41.546 42.059 0.181 0.000 0.896 70 L HN 0.258 nan 8.230 nan 0.000 0.432 71 A N -0.056 122.853 122.820 0.149 0.000 1.933 71 A HA -0.191 4.129 4.320 0.000 0.000 0.218 71 A C 2.503 180.122 177.584 0.059 0.000 1.175 71 A CA 1.809 53.903 52.037 0.095 0.000 0.628 71 A CB -0.385 18.650 19.000 0.059 0.000 0.814 71 A HN 0.237 nan 8.150 nan 0.000 0.444 72 K N -0.688 119.745 120.400 0.056 0.000 2.148 72 K HA 0.134 4.454 4.320 0.000 0.000 0.204 72 K C 2.264 178.872 176.600 0.013 0.000 1.050 72 K CA 0.953 57.255 56.287 0.024 0.000 0.942 72 K CB -0.880 31.630 32.500 0.017 0.000 0.724 72 K HN 0.713 nan 8.250 nan 0.000 0.446 73 A N -0.569 122.279 122.820 0.047 0.000 2.168 73 A HA 0.302 4.622 4.320 0.000 0.000 0.215 73 A C 1.841 179.343 177.584 -0.137 0.000 1.152 73 A CA 1.332 53.365 52.037 -0.007 0.000 0.716 73 A CB -0.537 18.520 19.000 0.096 0.000 0.794 73 A HN 0.749 nan 8.150 nan 0.000 0.465 74 G N -3.056 105.683 108.800 -0.103 0.000 2.179 74 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 74 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 74 G C -0.011 174.766 174.900 -0.205 0.000 0.990 74 G CA 0.016 45.019 45.100 -0.162 0.000 0.646 74 G HN 0.368 nan 8.290 nan 0.000 0.517 75 Y N 1.482 121.769 120.300 -0.022 0.000 2.610 75 Y HA 0.345 4.895 4.550 0.000 0.000 0.332 75 Y C 2.108 177.986 175.900 -0.037 0.000 1.201 75 Y CA 1.290 59.369 58.100 -0.035 0.000 1.465 75 Y CB 1.078 39.527 38.460 -0.017 0.000 1.283 75 Y HN 0.241 nan 8.280 nan 0.000 0.563 76 T N -2.949 111.659 114.554 0.089 0.000 2.955 76 T HA 0.272 4.622 4.350 0.000 0.000 0.251 76 T C -0.226 174.495 174.700 0.035 0.000 1.002 76 T CA -0.012 62.108 62.100 0.033 0.000 0.970 76 T CB 0.213 69.069 68.868 -0.019 0.000 1.091 76 T HN 0.449 nan 8.240 nan 0.000 0.495 77 D N 0.383 120.813 120.400 0.050 0.000 2.738 77 D HA 0.643 5.283 4.640 0.000 0.000 0.237 77 D C -1.250 175.122 176.300 0.120 0.000 1.123 77 D CA -0.510 53.528 54.000 0.063 0.000 0.856 77 D CB 2.243 43.055 40.800 0.020 0.000 1.552 77 D HN 0.174 nan 8.370 nan 0.000 0.480 78 L N 1.339 122.615 121.223 0.089 0.000 2.334 78 L HA 0.525 4.865 4.340 0.000 0.000 0.276 78 L C -0.150 176.673 176.870 -0.078 0.000 1.014 78 L CA -0.811 54.037 54.840 0.013 0.000 0.815 78 L CB 1.886 43.898 42.059 -0.078 0.000 1.268 78 L HN 0.360 nan 8.230 nan 0.000 0.428 79 E N 3.647 123.682 120.200 -0.275 0.000 2.145 79 E HA 0.493 4.843 4.350 0.000 0.000 0.270 79 E C -0.843 175.619 176.600 -0.231 0.000 0.906 79 E CA -0.577 55.516 56.400 -0.513 0.000 0.761 79 E CB 1.576 30.628 29.700 -1.079 0.000 1.116 79 E HN 0.560 nan 8.360 nan 0.000 0.408 80 I N 0.860 121.347 120.570 -0.138 0.000 3.830 80 I HA 0.749 4.919 4.170 0.000 0.000 0.272 80 I C -0.593 175.681 176.117 0.261 0.000 1.333 80 I CA -0.890 60.424 61.300 0.022 0.000 1.006 80 I CB 0.953 38.823 38.000 -0.216 0.000 1.472 80 I HN 0.506 nan 8.210 nan 0.000 0.604 81 F N -2.404 117.651 119.950 0.175 0.000 2.831 81 F HA 0.767 5.294 4.527 0.000 0.000 0.318 81 F C 0.244 176.225 175.800 0.302 0.000 1.174 81 F CA -0.504 57.655 58.000 0.266 0.000 0.918 81 F CB 0.887 40.011 39.000 0.206 0.000 1.364 81 F HN 0.903 nan 8.300 nan 0.000 0.475 82 G N -0.239 108.713 108.800 0.254 0.000 2.159 82 G HA2 -0.271 3.689 3.960 0.000 0.000 0.227 82 G HA3 -0.271 3.689 3.960 0.000 0.000 0.227 82 G C -0.382 174.642 174.900 0.207 0.000 0.986 82 G CA -0.123 44.973 45.100 -0.007 0.000 0.651 82 G HN 1.384 nan 8.290 nan 0.000 0.523 83 Y N 2.852 123.258 120.300 0.177 0.000 2.717 83 Y HA 0.443 4.993 4.550 0.000 0.000 0.330 83 Y C 0.576 176.412 175.900 -0.107 0.000 1.217 83 Y CA -0.131 57.815 58.100 -0.256 0.000 1.506 83 Y CB 0.507 38.956 38.460 -0.018 0.000 1.268 83 Y HN 0.182 nan 8.280 nan 0.000 0.561 84 R N 6.407 126.344 120.500 -0.937 0.000 2.343 84 R HA 0.091 4.431 4.340 0.000 0.000 0.320 84 R C 0.936 176.570 176.300 -1.110 0.000 0.956 84 R CA -0.198 55.461 56.100 -0.736 0.000 0.836 84 R CB 1.155 31.125 30.300 -0.551 0.000 1.151 84 R HN 0.954 nan 8.270 nan 0.000 0.450 85 E N 1.486 121.273 120.200 -0.688 0.000 2.347 85 E HA -0.162 4.188 4.350 0.000 0.000 0.196 85 E C 0.239 176.655 176.600 -0.306 0.000 1.008 85 E CA 1.114 57.235 56.400 -0.466 0.000 0.852 85 E CB 0.206 29.930 29.700 0.040 0.000 0.783 85 E HN 0.518 nan 8.360 nan 0.000 0.505 86 D N 1.698 121.922 120.400 -0.293 0.000 2.194 86 D HA -0.138 4.502 4.640 0.000 0.000 0.204 86 D C 1.964 178.118 176.300 -0.243 0.000 0.964 86 D CA 1.866 55.735 54.000 -0.217 0.000 0.846 86 D CB -0.368 40.321 40.800 -0.184 0.000 0.962 86 D HN 0.314 nan 8.370 nan 0.000 0.490 87 T N -4.973 109.378 114.554 -0.340 0.000 2.969 87 T HA 0.412 4.762 4.350 0.000 0.000 0.250 87 T C 1.778 176.306 174.700 -0.286 0.000 1.021 87 T CA 0.602 62.522 62.100 -0.301 0.000 1.003 87 T CB 0.344 68.992 68.868 -0.367 0.000 1.040 87 T HN 0.366 nan 8.240 nan 0.000 0.492 88 G N 1.745 110.292 108.800 -0.421 0.000 2.159 88 G HA2 -0.235 3.725 3.960 0.000 0.000 0.256 88 G HA3 -0.235 3.725 3.960 0.000 0.000 0.256 88 G C 0.001 174.697 174.900 -0.340 0.000 0.977 88 G CA 0.434 45.347 45.100 -0.312 0.000 0.652 88 G HN 0.698 nan 8.290 nan 0.000 0.531 89 K N -1.057 119.088 120.400 -0.425 0.000 2.267 89 K HA 0.768 5.088 4.320 0.000 0.000 0.236 89 K C -0.644 175.688 176.600 -0.447 0.000 1.030 89 K CA -0.768 55.364 56.287 -0.259 0.000 0.930 89 K CB 0.795 33.238 32.500 -0.096 0.000 1.182 89 K HN 0.028 nan 8.250 nan 0.000 0.474 90 F N -0.175 119.819 119.950 0.073 0.000 2.482 90 F HA 0.550 5.077 4.527 0.000 0.000 0.331 90 F C 0.546 176.409 175.800 0.105 0.000 1.115 90 F CA -0.486 57.566 58.000 0.087 0.000 0.955 90 F CB 2.211 41.295 39.000 0.139 0.000 1.136 90 F HN 0.589 nan 8.300 nan 0.000 0.452 91 G N 1.162 110.109 108.800 0.244 0.000 2.682 91 G HA2 0.358 4.318 3.960 0.000 0.000 0.290 91 G HA3 0.358 4.318 3.960 0.000 0.000 0.290 91 G C -1.983 172.861 174.900 -0.094 0.000 1.425 91 G CA -0.881 44.257 45.100 0.063 0.000 0.807 91 G HN 0.614 nan 8.290 nan 0.000 0.482 92 D N -1.056 119.277 120.400 -0.113 0.000 2.344 92 D HA 0.091 4.731 4.640 0.000 0.000 0.244 92 D C 0.153 176.511 176.300 0.097 0.000 1.134 92 D CA -0.309 53.697 54.000 0.010 0.000 0.930 92 D CB 1.149 42.006 40.800 0.096 0.000 1.175 92 D HN 0.266 nan 8.370 nan 0.000 0.437 93 Y N 0.830 121.337 120.300 0.345 0.000 2.314 93 Y HA -0.098 4.453 4.550 0.000 0.000 0.293 93 Y C 1.600 177.607 175.900 0.178 0.000 1.129 93 Y CA 0.396 58.654 58.100 0.264 0.000 1.201 93 Y CB -1.071 37.556 38.460 0.279 0.000 0.999 93 Y HN 0.500 nan 8.280 nan 0.000 0.541 98 T N -1.390 113.003 114.554 -0.268 0.000 3.040 98 T HA 0.162 4.512 4.350 0.000 0.000 0.266 98 T C 0.359 174.764 174.700 -0.492 0.000 1.005 98 T CA 0.170 62.115 62.100 -0.257 0.000 0.906 98 T CB 0.020 68.862 68.868 -0.043 0.000 1.082 98 T HN 0.315 nan 8.240 nan 0.000 0.531 99 T N 3.628 117.826 114.554 -0.593 0.000 2.738 99 T HA 0.516 4.866 4.350 0.000 0.000 0.293 99 T C -1.055 173.181 174.700 -0.774 0.000 0.913 99 T CA -0.001 61.809 62.100 -0.483 0.000 1.103 99 T CB -0.454 68.232 68.868 -0.303 0.000 0.880 99 T HN 0.225 nan 8.240 nan 0.000 0.526 100 F N 2.411 122.324 119.950 -0.063 0.000 2.563 100 F HA 0.663 5.190 4.527 0.000 0.000 0.316 100 F C 0.020 175.780 175.800 -0.066 0.000 1.076 100 F CA -1.391 56.568 58.000 -0.068 0.000 0.921 100 F CB 1.492 40.454 39.000 -0.064 0.000 1.209 100 F HN 0.342 nan 8.300 nan 0.000 0.462 101 I N 1.674 122.323 120.570 0.132 0.000 2.545 101 I HA 0.779 4.949 4.170 0.000 0.000 0.292 101 I C -0.766 175.465 176.117 0.189 0.000 1.040 101 I CA -0.722 60.606 61.300 0.048 0.000 1.068 101 I CB 1.500 39.386 38.000 -0.190 0.000 1.251 101 I HN 0.752 nan 8.210 nan 0.000 0.424 102 A N 4.443 127.352 122.820 0.149 0.000 2.322 102 A HA 0.369 4.689 4.320 0.000 0.000 0.269 102 A C 1.092 178.817 177.584 0.235 0.000 1.094 102 A CA -0.078 52.070 52.037 0.186 0.000 0.807 102 A CB 0.865 19.924 19.000 0.099 0.000 1.047 102 A HN 0.876 nan 8.150 nan 0.000 0.487 103 S N 0.753 116.617 115.700 0.275 0.000 2.368 103 S HA -0.275 4.195 4.470 0.000 0.000 0.226 103 S C 2.023 176.682 174.600 0.098 0.000 1.044 103 S CA 2.273 60.584 58.200 0.184 0.000 1.062 103 S CB -0.433 62.860 63.200 0.155 0.000 0.931 103 S HN 0.881 nan 8.310 nan 0.000 0.440 104 K N 1.012 121.462 120.400 0.082 0.000 2.147 104 K HA -0.109 4.211 4.320 0.000 0.000 0.205 104 K C 1.060 177.694 176.600 0.057 0.000 1.049 104 K CA 1.716 58.034 56.287 0.052 0.000 0.936 104 K CB -0.251 32.274 32.500 0.042 0.000 0.722 104 K HN 0.228 nan 8.250 nan 0.000 0.446 105 D N 0.032 120.476 120.400 0.073 0.000 2.194 105 D HA -0.123 4.517 4.640 0.000 0.000 0.204 105 D C 1.772 178.131 176.300 0.098 0.000 0.964 105 D CA 0.794 54.831 54.000 0.062 0.000 0.846 105 D CB -0.195 40.630 40.800 0.042 0.000 0.962 105 D HN 0.183 nan 8.370 nan 0.000 0.490 106 Y N 2.237 122.507 120.300 -0.051 0.000 2.163 106 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 106 Y C 2.308 178.145 175.900 -0.105 0.000 1.136 106 Y CA 1.049 59.086 58.100 -0.105 0.000 1.147 106 Y CB -0.265 38.072 38.460 -0.205 0.000 0.987 106 Y HN -0.166 nan 8.280 nan 0.000 0.509 107 K N 1.053 121.479 120.400 0.043 0.000 2.063 107 K HA -0.189 4.131 4.320 0.000 0.000 0.208 107 K C 1.339 177.942 176.600 0.005 0.000 1.048 107 K CA 1.069 57.334 56.287 -0.038 0.000 0.928 107 K CB -0.203 32.272 32.500 -0.043 0.000 0.713 107 K HN 0.146 nan 8.250 nan 0.000 0.442 111 D N 1.461 121.862 120.400 0.001 0.000 2.133 111 D HA -0.182 4.458 4.640 0.000 0.000 0.195 111 D C 1.501 177.806 176.300 0.008 0.000 0.997 111 D CA 2.018 56.018 54.000 0.001 0.000 0.840 111 D CB -0.116 40.683 40.800 -0.001 0.000 0.947 111 D HN 0.481 nan 8.370 nan 0.000 0.452 112 D N -0.163 120.244 120.400 0.012 0.000 2.219 112 D HA -0.027 4.613 4.640 0.000 0.000 0.205 112 D C 1.680 177.988 176.300 0.014 0.000 0.970 112 D CA 0.781 54.789 54.000 0.012 0.000 0.851 112 D CB -0.187 40.621 40.800 0.013 0.000 0.943 112 D HN 0.162 nan 8.370 nan 0.000 0.488 113 A N -0.289 122.543 122.820 0.020 0.000 2.238 113 A HA 0.381 4.701 4.320 0.000 0.000 0.208 113 A C 1.720 179.318 177.584 0.023 0.000 1.177 113 A CA 0.991 53.042 52.037 0.024 0.000 0.804 113 A CB -0.275 18.747 19.000 0.035 0.000 0.823 113 A HN 0.228 nan 8.150 nan 0.000 0.482 114 G N -1.545 107.265 108.800 0.016 0.000 2.137 114 G HA2 -0.201 3.759 3.960 0.000 0.000 0.237 114 G HA3 -0.201 3.759 3.960 0.000 0.000 0.237 114 G C -0.046 174.863 174.900 0.016 0.000 1.002 114 G CA 0.549 45.657 45.100 0.013 0.000 0.702 114 G HN 0.474 nan 8.290 nan 0.000 0.515 115 L N -1.477 119.756 121.223 0.017 0.000 2.260 115 L HA 0.889 5.229 4.340 0.000 0.000 0.265 115 L C 0.564 177.433 176.870 -0.002 0.000 1.015 115 L CA -1.389 53.461 54.840 0.016 0.000 0.826 115 L CB 1.775 43.850 42.059 0.027 0.000 1.373 115 L HN 0.156 nan 8.230 nan 0.000 0.450 116 R N 0.516 121.012 120.500 -0.006 0.000 2.574 116 R HA 0.538 4.878 4.340 0.000 0.000 0.288 116 R C -1.421 174.854 176.300 -0.042 0.000 1.004 116 R CA -0.594 55.492 56.100 -0.024 0.000 0.895 116 R CB 1.379 31.674 30.300 -0.009 0.000 1.191 116 R HN 0.561 nan 8.270 nan 0.000 0.444 117 I N 4.508 125.015 120.570 -0.104 0.000 2.389 117 I HA 0.011 4.181 4.170 0.000 0.000 0.295 117 I C 1.013 177.078 176.117 -0.087 0.000 1.117 117 I CA 0.186 61.388 61.300 -0.163 0.000 1.317 117 I CB 1.211 39.007 38.000 -0.340 0.000 1.431 117 I HN 0.740 nan 8.210 nan 0.000 0.521 118 S N 2.146 117.839 115.700 -0.012 0.000 2.512 118 S HA 0.179 4.649 4.470 0.000 0.000 0.216 118 S C 0.558 175.187 174.600 0.048 0.000 1.006 118 S CA -0.370 57.862 58.200 0.054 0.000 0.915 118 S CB 0.543 63.825 63.200 0.136 0.000 0.824 118 S HN 0.559 nan 8.310 nan 0.000 0.497 119 S N 0.040 115.699 115.700 -0.068 0.000 2.625 119 S HA 0.743 5.213 4.470 0.000 0.000 0.271 119 S C -1.679 172.834 174.600 -0.146 0.000 1.161 119 S CA -0.314 57.806 58.200 -0.134 0.000 0.820 119 S CB 1.867 64.894 63.200 -0.289 0.000 1.137 119 S HN 0.373 nan 8.310 nan 0.000 0.470 120 S N 0.646 116.321 115.700 -0.043 0.000 2.543 120 S HA 0.466 4.936 4.470 0.000 0.000 0.271 120 S C -1.987 172.731 174.600 0.197 0.000 1.148 120 S CA -0.547 57.714 58.200 0.101 0.000 0.914 120 S CB 0.911 64.293 63.200 0.303 0.000 1.096 120 S HN 0.766 nan 8.310 nan 0.000 0.471 121 H N 3.884 123.019 119.070 0.108 0.000 2.517 121 H HA 0.696 5.252 4.556 0.000 0.000 0.317 121 H C -0.303 175.185 175.328 0.266 0.000 1.080 121 H CA -0.568 55.553 56.048 0.122 0.000 1.301 121 H CB 1.157 30.999 29.762 0.133 0.000 1.425 121 H HN 0.627 nan 8.280 nan 0.000 0.471 122 L N 0.598 121.999 121.223 0.297 0.000 2.556 122 L HA 0.632 4.972 4.340 0.000 0.000 0.257 122 L C -1.309 175.757 176.870 0.327 0.000 0.955 122 L CA -0.857 54.211 54.840 0.380 0.000 0.850 122 L CB 2.606 44.908 42.059 0.404 0.000 1.398 122 L HN 0.380 nan 8.230 nan 0.000 0.412 123 T N 1.105 115.824 114.554 0.276 0.000 2.921 123 T HA 0.568 4.918 4.350 0.000 0.000 0.297 123 T C -2.768 171.849 174.700 -0.139 0.000 1.013 123 T CA -1.110 61.069 62.100 0.132 0.000 0.990 123 T CB 2.013 70.950 68.868 0.115 0.000 1.023 123 T HN 0.508 nan 8.240 nan 0.000 0.447 124 P HA 0.095 nan 4.420 nan 0.000 0.267 124 P C 0.908 178.011 177.300 -0.329 0.000 1.200 124 P CA -0.153 62.321 63.100 -1.044 0.000 0.772 124 P CB 0.516 31.698 31.700 -0.863 0.000 0.855 125 S N 2.556 118.111 115.700 -0.242 0.000 2.423 125 S HA -0.096 4.375 4.470 0.000 0.000 0.231 125 S C 0.841 175.371 174.600 -0.115 0.000 1.014 125 S CA 0.258 58.397 58.200 -0.103 0.000 0.965 125 S CB -0.665 62.501 63.200 -0.057 0.000 0.785 125 S HN 0.352 nan 8.310 nan 0.000 0.495 126 L N 2.676 123.761 121.223 -0.231 0.000 2.418 126 L HA 0.348 4.688 4.340 0.000 0.000 0.274 126 L C 1.012 177.842 176.870 -0.066 0.000 1.135 126 L CA 0.129 54.806 54.840 -0.272 0.000 0.870 126 L CB 0.338 41.998 42.059 -0.666 0.000 1.154 126 L HN 0.086 nan 8.230 nan 0.000 0.462 127 R N 2.205 122.731 120.500 0.043 0.000 2.397 127 R HA 0.170 4.510 4.340 0.000 0.000 0.241 127 R C -0.405 176.086 176.300 0.318 0.000 0.914 127 R CA -0.079 56.164 56.100 0.238 0.000 1.071 127 R CB 0.432 30.823 30.300 0.151 0.000 1.116 127 R HN 0.579 nan 8.270 nan 0.000 0.524 128 E N 0.816 121.124 120.200 0.180 0.000 2.001 128 E HA 0.091 4.441 4.350 0.000 0.000 0.279 128 E C -1.286 175.455 176.600 0.235 0.000 1.045 128 E CA -0.191 56.323 56.400 0.190 0.000 0.833 128 E CB 0.425 30.174 29.700 0.082 0.000 1.077 128 E HN 0.062 nan 8.360 nan 0.000 0.397 129 Y N 2.386 122.777 120.300 0.151 0.000 2.632 129 Y HA 0.189 4.739 4.550 0.000 0.000 0.336 129 Y C 0.469 176.374 175.900 0.008 0.000 1.237 129 Y CA -0.431 57.681 58.100 0.019 0.000 1.595 129 Y CB 0.043 38.399 38.460 -0.173 0.000 1.508 129 Y HN 0.274 nan 8.280 nan 0.000 0.480 130 T N -2.522 112.111 114.554 0.131 0.000 2.916 130 T HA 0.311 4.661 4.350 0.000 0.000 0.292 130 T C 0.950 175.687 174.700 0.063 0.000 1.055 130 T CA -1.120 61.028 62.100 0.080 0.000 1.009 130 T CB 1.845 70.755 68.868 0.070 0.000 1.118 130 T HN 0.524 nan 8.240 nan 0.000 0.497 131 K N 0.786 121.206 120.400 0.032 0.000 2.097 131 K HA -0.155 4.165 4.320 0.000 0.000 0.206 131 K C 1.357 177.979 176.600 0.036 0.000 1.049 131 K CA 1.590 57.891 56.287 0.024 0.000 0.933 131 K CB -0.313 32.191 32.500 0.008 0.000 0.717 131 K HN 0.566 nan 8.250 nan 0.000 0.442 132 E N 1.082 121.302 120.200 0.033 0.000 2.153 132 E HA -0.053 4.297 4.350 0.000 0.000 0.194 132 E C 0.391 177.008 176.600 0.028 0.000 0.988 132 E CA 0.816 57.230 56.400 0.024 0.000 0.811 132 E CB -0.100 29.608 29.700 0.013 0.000 0.746 132 E HN 0.328 nan 8.360 nan 0.000 0.466 136 K N -0.388 119.998 120.400 -0.022 0.000 2.097 136 K HA 0.051 4.371 4.320 0.000 0.000 0.205 136 K C 1.630 178.156 176.600 -0.123 0.000 1.050 136 K CA 1.244 57.457 56.287 -0.123 0.000 0.938 136 K CB -0.311 32.031 32.500 -0.263 0.000 0.718 136 K HN 0.070 nan 8.250 nan 0.000 0.442 137 F N 1.995 121.957 119.950 0.021 0.000 2.146 137 F HA -0.167 4.360 4.527 0.000 0.000 0.298 137 F C 1.925 177.887 175.800 0.269 0.000 1.096 137 F CA 1.214 59.274 58.000 0.100 0.000 1.275 137 F CB -0.357 38.692 39.000 0.080 0.000 1.008 137 F HN 0.006 nan 8.300 nan 0.000 0.480 138 D N 0.137 120.748 120.400 0.350 0.000 2.104 138 D HA -0.159 4.482 4.640 0.000 0.000 0.194 138 D C 2.148 178.586 176.300 0.231 0.000 0.994 138 D CA 1.276 55.444 54.000 0.280 0.000 0.830 138 D CB -0.341 40.553 40.800 0.157 0.000 0.959 138 D HN 0.192 nan 8.370 nan 0.000 0.452 139 E N -0.186 120.102 120.200 0.146 0.000 2.150 139 E HA -0.129 4.222 4.350 0.000 0.000 0.193 139 E C 1.973 178.629 176.600 0.092 0.000 0.985 139 E CA 0.167 56.622 56.400 0.091 0.000 0.814 139 E CB -0.474 29.250 29.700 0.039 0.000 0.752 139 E HN 0.385 nan 8.360 nan 0.000 0.466 140 F N -0.274 119.647 119.950 -0.048 0.000 2.075 140 F HA -0.200 4.327 4.527 0.000 0.000 0.297 140 F C 1.976 177.694 175.800 -0.136 0.000 1.113 140 F CA 1.628 59.534 58.000 -0.156 0.000 1.218 140 F CB -0.447 38.353 39.000 -0.334 0.000 0.984 140 F HN -0.015 nan 8.300 nan 0.000 0.472 141 W N 1.016 122.472 121.300 0.260 0.000 2.402 141 W HA -0.052 4.608 4.660 0.000 0.000 0.286 141 W C 2.428 178.941 176.519 -0.011 0.000 1.221 141 W CA 0.973 58.393 57.345 0.125 0.000 1.257 141 W CB -0.286 29.305 29.460 0.218 0.000 1.120 141 W HN -0.104 nan 8.180 nan 0.000 0.551 142 K N 0.648 121.169 120.400 0.202 0.000 2.002 142 K HA -0.230 4.090 4.320 0.000 0.000 0.209 142 K C 1.945 178.570 176.600 0.042 0.000 1.048 142 K CA 1.737 58.090 56.287 0.109 0.000 0.930 142 K CB -0.365 32.187 32.500 0.086 0.000 0.714 142 K HN 0.025 nan 8.250 nan 0.000 0.438 143 K N 0.812 121.203 120.400 -0.015 0.000 2.026 143 K HA -0.127 4.193 4.320 0.000 0.000 0.208 143 K C 2.126 178.697 176.600 -0.049 0.000 1.048 143 K CA 1.307 57.577 56.287 -0.028 0.000 0.929 143 K CB -0.135 32.338 32.500 -0.045 0.000 0.713 143 K HN 0.140 nan 8.250 nan 0.000 0.439 144 A N 0.427 123.108 122.820 -0.232 0.000 1.940 144 A HA -0.144 4.176 4.320 0.000 0.000 0.219 144 A C 2.159 179.724 177.584 -0.032 0.000 1.176 144 A CA 2.185 53.979 52.037 -0.405 0.000 0.631 144 A CB -0.995 17.441 19.000 -0.940 0.000 0.814 144 A HN 0.457 nan 8.150 nan 0.000 0.446 145 T N 0.140 114.720 114.554 0.044 0.000 2.777 145 T HA -0.110 4.240 4.350 0.000 0.000 0.266 145 T C 1.495 176.262 174.700 0.112 0.000 1.040 145 T CA 1.469 63.636 62.100 0.111 0.000 1.141 145 T CB -0.384 68.558 68.868 0.123 0.000 0.868 145 T HN 0.469 nan 8.240 nan 0.000 0.444 146 D N 1.096 121.545 120.400 0.081 0.000 2.117 146 D HA -0.044 4.596 4.640 0.000 0.000 0.197 146 D C 2.104 178.457 176.300 0.088 0.000 0.987 146 D CA 0.688 54.731 54.000 0.073 0.000 0.829 146 D CB -0.228 40.604 40.800 0.053 0.000 0.961 146 D HN 0.257 nan 8.370 nan 0.000 0.460 147 I N 0.545 121.176 120.570 0.101 0.000 2.252 147 I HA -0.214 3.956 4.170 0.000 0.000 0.245 147 I C 2.003 178.175 176.117 0.092 0.000 1.102 147 I CA 1.359 62.723 61.300 0.107 0.000 1.385 147 I CB -1.087 36.995 38.000 0.136 0.000 1.064 147 I HN 0.096 nan 8.210 nan 0.000 0.414 148 H N 0.589 119.706 119.070 0.079 0.000 2.462 148 H HA 0.099 4.655 4.556 0.000 0.000 0.292 148 H C 2.232 177.588 175.328 0.048 0.000 1.049 148 H CA 1.136 57.233 56.048 0.082 0.000 1.334 148 H CB -0.028 29.761 29.762 0.046 0.000 1.404 148 H HN 0.300 nan 8.280 nan 0.000 0.544 149 A N 0.929 123.836 122.820 0.145 0.000 1.902 149 A HA -0.184 4.136 4.320 0.000 0.000 0.217 149 A C 2.149 179.769 177.584 0.059 0.000 1.181 149 A CA 1.606 53.696 52.037 0.088 0.000 0.623 149 A CB -0.185 18.859 19.000 0.075 0.000 0.818 149 A HN 0.374 nan 8.150 nan 0.000 0.443 150 E N -0.780 119.456 120.200 0.059 0.000 2.153 150 E HA -0.167 4.183 4.350 0.000 0.000 0.194 150 E C 1.871 178.483 176.600 0.020 0.000 0.988 150 E CA 1.072 57.498 56.400 0.043 0.000 0.811 150 E CB -0.223 29.510 29.700 0.055 0.000 0.746 150 E HN 0.493 nan 8.360 nan 0.000 0.466 151 L N -0.018 121.206 121.223 0.001 0.000 2.201 151 L HA -0.028 4.312 4.340 0.000 0.000 0.212 151 L C 1.358 178.185 176.870 -0.072 0.000 1.105 151 L CA 1.888 56.678 54.840 -0.084 0.000 0.775 151 L CB -0.213 41.728 42.059 -0.196 0.000 0.913 151 L HN 0.286 nan 8.230 nan 0.000 0.440 152 G N -0.884 107.908 108.800 -0.014 0.000 2.132 152 G HA2 -0.207 3.753 3.960 0.000 0.000 0.234 152 G HA3 -0.207 3.753 3.960 0.000 0.000 0.234 152 G C 0.328 175.227 174.900 -0.000 0.000 0.989 152 G CA 0.296 45.392 45.100 -0.006 0.000 0.676 152 G HN 0.748 nan 8.290 nan 0.000 0.522 153 V N -1.918 118.007 119.914 0.019 0.000 3.051 153 V HA 0.773 4.893 4.120 0.000 0.000 0.306 153 V C 1.256 177.375 176.094 0.042 0.000 1.083 153 V CA 0.938 63.255 62.300 0.029 0.000 1.104 153 V CB 1.488 33.349 31.823 0.065 0.000 1.027 153 V HN 0.311 nan 8.190 nan 0.000 0.483 154 S N 0.765 116.491 115.700 0.043 0.000 2.470 154 S HA 0.229 4.699 4.470 0.000 0.000 0.222 154 S C 0.451 175.076 174.600 0.042 0.000 1.024 154 S CA 0.538 58.767 58.200 0.048 0.000 0.931 154 S CB -0.155 63.080 63.200 0.058 0.000 0.791 154 S HN 0.926 nan 8.310 nan 0.000 0.513 158 Q N 7.051 126.431 119.800 -0.699 0.000 2.296 158 Q HA 0.503 4.843 4.340 0.000 0.000 0.257 158 Q C -2.097 173.602 176.000 -0.502 0.000 0.942 158 Q CA -1.658 53.969 55.803 -0.293 0.000 0.939 158 Q CB 2.145 30.925 28.738 0.069 0.000 1.198 158 Q HN 0.523 nan 8.270 nan 0.000 0.429 159 P HA 0.204 nan 4.420 nan 0.000 0.276 159 P C -1.053 176.138 177.300 -0.182 0.000 1.585 159 P CA -0.146 62.720 63.100 -0.389 0.000 1.162 159 P CB 0.686 32.195 31.700 -0.319 0.000 1.556 160 S N 0.820 116.470 115.700 -0.084 0.000 2.605 160 S HA 0.397 4.867 4.470 0.000 0.000 0.308 160 S C -0.588 174.120 174.600 0.181 0.000 1.113 160 S CA -0.568 57.641 58.200 0.015 0.000 1.049 160 S CB 1.266 64.488 63.200 0.036 0.000 1.001 160 S HN 0.009 nan 8.310 nan 0.000 0.480 161 L N 5.636 126.947 121.223 0.147 0.000 2.313 161 L HA 0.491 4.831 4.340 0.000 0.000 0.282 161 L C -2.367 174.523 176.870 0.035 0.000 1.092 161 L CA -1.298 53.669 54.840 0.213 0.000 0.831 161 L CB -0.260 41.893 42.059 0.156 0.000 1.159 161 L HN 0.344 nan 8.230 nan 0.000 0.442 162 P HA 0.192 nan 4.420 nan 0.000 0.274 162 P C -1.027 176.209 177.300 -0.107 0.000 1.260 162 P CA -0.594 62.346 63.100 -0.267 0.000 0.793 162 P CB 0.353 31.550 31.700 -0.839 0.000 1.048 163 R N 1.363 121.822 120.500 -0.069 0.000 2.421 163 R HA 0.178 4.518 4.340 0.000 0.000 0.305 163 R C -0.687 175.590 176.300 -0.040 0.000 1.039 163 R CA 0.242 56.323 56.100 -0.031 0.000 1.003 163 R CB -0.280 30.021 30.300 0.002 0.000 0.959 163 R HN 0.321 nan 8.270 nan 0.000 0.427 164 I N 5.166 125.713 120.570 -0.039 0.000 2.476 164 I HA 0.150 4.320 4.170 0.000 0.000 0.281 164 I C 0.112 176.202 176.117 -0.044 0.000 1.040 164 I CA -0.332 60.941 61.300 -0.045 0.000 1.094 164 I CB 1.669 39.624 38.000 -0.075 0.000 1.219 164 I HN 0.715 nan 8.210 nan 0.000 0.450 165 E N 3.910 124.092 120.200 -0.032 0.000 2.431 165 E HA 0.082 4.433 4.350 0.000 0.000 0.200 165 E C -0.016 176.567 176.600 -0.029 0.000 0.995 165 E CA 0.368 56.752 56.400 -0.026 0.000 0.915 165 E CB 0.596 30.287 29.700 -0.016 0.000 0.930 165 E HN 0.833 nan 8.360 nan 0.000 0.496 166 N N -1.492 117.189 118.700 -0.032 0.000 3.179 166 N HA 0.077 4.817 4.740 0.000 0.000 0.250 166 N C 0.192 175.682 175.510 -0.033 0.000 1.507 166 N CA -0.571 52.461 53.050 -0.030 0.000 0.883 166 N CB 0.566 39.041 38.487 -0.020 0.000 1.435 166 N HN -0.324 nan 8.380 nan 0.000 0.532 167 E N -0.819 119.364 120.200 -0.028 0.000 2.204 167 E HA -0.136 4.214 4.350 0.000 0.000 0.194 167 E C 0.019 176.609 176.600 -0.016 0.000 0.989 167 E CA 1.201 57.587 56.400 -0.024 0.000 0.824 167 E CB -0.160 29.530 29.700 -0.017 0.000 0.756 167 E HN 0.495 nan 8.360 nan 0.000 0.477 168 D N 1.131 121.522 120.400 -0.015 0.000 2.117 168 D HA -0.148 4.492 4.640 0.000 0.000 0.197 168 D C 1.494 177.784 176.300 -0.017 0.000 0.987 168 D CA 0.997 54.989 54.000 -0.014 0.000 0.829 168 D CB -0.283 40.511 40.800 -0.011 0.000 0.961 168 D HN 0.095 nan 8.370 nan 0.000 0.460 169 D N 0.394 120.783 120.400 -0.017 0.000 2.123 169 D HA -0.109 4.531 4.640 0.000 0.000 0.196 169 D C 1.998 178.285 176.300 -0.023 0.000 0.992 169 D CA 1.326 55.314 54.000 -0.020 0.000 0.833 169 D CB -0.369 40.419 40.800 -0.020 0.000 0.954 169 D HN 0.161 nan 8.370 nan 0.000 0.455 170 A N 0.922 123.742 122.820 -0.001 0.000 1.933 170 A HA -0.206 4.114 4.320 0.000 0.000 0.218 170 A C 2.060 179.670 177.584 0.044 0.000 1.175 170 A CA 1.454 53.538 52.037 0.078 0.000 0.628 170 A CB -0.346 18.660 19.000 0.010 0.000 0.814 170 A HN 0.152 nan 8.150 nan 0.000 0.444 171 K N -0.494 119.904 120.400 -0.003 0.000 2.097 171 K HA -0.025 4.295 4.320 0.000 0.000 0.205 171 K C 1.853 178.404 176.600 -0.081 0.000 1.050 171 K CA 1.251 57.522 56.287 -0.027 0.000 0.938 171 K CB -0.271 32.219 32.500 -0.016 0.000 0.718 171 K HN 0.316 nan 8.250 nan 0.000 0.442 172 V N 0.990 120.854 119.914 -0.083 0.000 2.295 172 V HA -0.222 3.898 4.120 0.000 0.000 0.246 172 V C 2.264 178.230 176.094 -0.213 0.000 1.049 172 V CA 1.457 63.692 62.300 -0.107 0.000 1.024 172 V CB -0.361 31.428 31.823 -0.056 0.000 0.648 172 V HN 0.066 nan 8.190 nan 0.000 0.447 173 V N 0.069 119.809 119.914 -0.290 0.000 2.287 173 V HA -0.273 3.847 4.120 0.000 0.000 0.248 173 V C 2.597 178.128 176.094 -0.938 0.000 1.053 173 V CA 2.461 64.374 62.300 -0.646 0.000 1.027 173 V CB -0.795 30.574 31.823 -0.756 0.000 0.646 173 V HN 0.565 nan 8.190 nan 0.000 0.447 174 S N -0.539 114.809 115.700 -0.588 0.000 2.370 174 S HA -0.249 4.221 4.470 0.000 0.000 0.226 174 S C 2.031 176.454 174.600 -0.295 0.000 1.033 174 S CA 1.728 59.681 58.200 -0.411 0.000 1.011 174 S CB -0.319 62.816 63.200 -0.109 0.000 0.852 174 S HN 0.671 nan 8.310 nan 0.000 0.457 175 E N 1.394 121.449 120.200 -0.240 0.000 2.106 175 E HA -0.009 4.341 4.350 0.000 0.000 0.192 175 E C 1.734 178.204 176.600 -0.216 0.000 0.984 175 E CA 0.899 57.192 56.400 -0.178 0.000 0.806 175 E CB -0.373 29.256 29.700 -0.119 0.000 0.750 175 E HN 0.540 nan 8.360 nan 0.000 0.458 176 I N -0.117 120.279 120.570 -0.291 0.000 2.252 176 I HA -0.222 3.948 4.170 0.000 0.000 0.245 176 I C 1.632 177.575 176.117 -0.291 0.000 1.102 176 I CA 0.577 61.712 61.300 -0.275 0.000 1.385 176 I CB -0.240 37.518 38.000 -0.403 0.000 1.064 176 I HN 0.103 nan 8.210 nan 0.000 0.414 177 F N 1.170 120.779 119.950 -0.569 0.000 2.134 177 F HA -0.204 4.323 4.527 0.000 0.000 0.299 177 F C 2.457 177.697 175.800 -0.933 0.000 1.097 177 F CA 1.053 58.449 58.000 -1.007 0.000 1.264 177 F CB -1.545 36.953 39.000 -0.836 0.000 1.001 177 F HN 0.155 nan 8.300 nan 0.000 0.479 178 N N 0.501 118.997 118.700 -0.339 0.000 2.104 178 N HA -0.175 4.565 4.740 0.000 0.000 0.190 178 N C 1.999 177.335 175.510 -0.291 0.000 1.024 178 N CA 1.151 54.038 53.050 -0.270 0.000 0.853 178 N CB -0.418 37.977 38.487 -0.154 0.000 1.008 178 N HN 0.291 nan 8.380 nan 0.000 0.424 179 R N 0.637 120.979 120.500 -0.264 0.000 2.081 179 R HA 0.029 4.369 4.340 0.000 0.000 0.235 179 R C 2.277 178.406 176.300 -0.285 0.000 1.131 179 R CA 1.288 57.272 56.100 -0.194 0.000 0.960 179 R CB -0.372 29.867 30.300 -0.101 0.000 0.856 179 R HN 0.183 nan 8.270 nan 0.000 0.436 180 A N 0.759 123.247 122.820 -0.554 0.000 1.883 180 A HA -0.130 4.190 4.320 0.000 0.000 0.217 180 A C 2.394 179.519 177.584 -0.765 0.000 1.186 180 A CA 1.927 53.413 52.037 -0.918 0.000 0.624 180 A CB -1.240 16.491 19.000 -2.116 0.000 0.822 180 A HN 0.488 nan 8.150 nan 0.000 0.444 181 G N -0.969 107.373 108.800 -0.765 0.000 2.421 181 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 181 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 181 G C 1.425 176.229 174.900 -0.159 0.000 1.143 181 G CA 1.009 45.909 45.100 -0.333 0.000 0.784 181 G HN 0.671 nan 8.290 nan 0.000 0.541 182 E N 0.052 120.153 120.200 -0.166 0.000 2.085 182 E HA -0.121 4.229 4.350 0.000 0.000 0.194 182 E C 2.407 178.979 176.600 -0.047 0.000 0.994 182 E CA 0.839 57.189 56.400 -0.083 0.000 0.801 182 E CB -0.172 29.481 29.700 -0.078 0.000 0.743 182 E HN 0.520 nan 8.360 nan 0.000 0.453 183 I N 0.746 121.283 120.570 -0.055 0.000 2.179 183 I HA -0.265 3.905 4.170 0.000 0.000 0.242 183 I C 2.788 178.924 176.117 0.032 0.000 1.088 183 I CA 1.696 63.001 61.300 0.009 0.000 1.357 183 I CB -0.508 37.527 38.000 0.059 0.000 1.051 183 I HN 0.318 nan 8.210 nan 0.000 0.409 184 T N -1.229 113.339 114.554 0.023 0.000 2.821 184 T HA -0.225 4.125 4.350 0.000 0.000 0.267 184 T C 1.872 176.600 174.700 0.046 0.000 1.046 184 T CA 1.251 63.389 62.100 0.064 0.000 1.139 184 T CB -0.340 68.588 68.868 0.100 0.000 0.871 184 T HN 0.256 nan 8.240 nan 0.000 0.454 185 K N 1.289 121.704 120.400 0.025 0.000 2.152 185 K HA -0.094 4.226 4.320 0.000 0.000 0.206 185 K C 2.295 178.911 176.600 0.026 0.000 1.048 185 K CA 1.137 57.439 56.287 0.024 0.000 0.933 185 K CB -0.132 32.374 32.500 0.010 0.000 0.721 185 K HN 0.364 nan 8.250 nan 0.000 0.447 186 K N -0.388 120.028 120.400 0.026 0.000 2.209 186 K HA -0.099 4.221 4.320 0.000 0.000 0.204 186 K C 1.616 178.236 176.600 0.034 0.000 1.048 186 K CA 1.182 57.485 56.287 0.028 0.000 0.940 186 K CB 0.018 32.534 32.500 0.028 0.000 0.729 186 K HN 0.190 nan 8.250 nan 0.000 0.451 187 A N 0.196 123.042 122.820 0.042 0.000 2.345 187 A HA 0.281 4.601 4.320 0.000 0.000 0.225 187 A C 1.144 178.754 177.584 0.044 0.000 1.243 187 A CA 0.502 52.566 52.037 0.046 0.000 0.875 187 A CB -0.058 18.977 19.000 0.059 0.000 0.929 187 A HN 0.349 nan 8.150 nan 0.000 0.502 188 G N -0.555 108.268 108.800 0.039 0.000 2.147 188 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 188 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 188 G C -0.051 174.874 174.900 0.042 0.000 1.005 188 G CA 0.456 45.579 45.100 0.038 0.000 0.713 188 G HN 0.494 nan 8.290 nan 0.000 0.515 189 I N 0.377 120.975 120.570 0.046 0.000 2.441 189 I HA 0.448 4.618 4.170 0.000 0.000 0.295 189 I C 0.633 176.778 176.117 0.046 0.000 0.994 189 I CA -1.107 60.221 61.300 0.047 0.000 1.144 189 I CB 1.676 39.710 38.000 0.056 0.000 1.314 189 I HN -0.080 nan 8.210 nan 0.000 0.445 190 L N 5.025 126.270 121.223 0.036 0.000 2.281 190 L HA 0.213 4.553 4.340 0.000 0.000 0.285 190 L C -0.696 176.184 176.870 0.016 0.000 1.074 190 L CA -0.113 54.748 54.840 0.035 0.000 0.817 190 L CB 0.501 42.577 42.059 0.028 0.000 1.168 190 L HN 0.580 nan 8.230 nan 0.000 0.434 191 W N 4.017 125.216 121.300 -0.169 0.000 2.315 191 W HA 0.560 5.220 4.660 0.000 0.000 0.316 191 W C 0.354 176.694 176.519 -0.299 0.000 1.211 191 W CA 0.130 57.309 57.345 -0.277 0.000 1.201 191 W CB 1.420 30.638 29.460 -0.403 0.000 1.184 191 W HN 0.466 nan 8.180 nan 0.000 0.544 192 G N 3.383 111.622 108.800 -0.934 0.000 2.725 192 G HA2 0.475 4.435 3.960 0.000 0.000 0.288 192 G HA3 0.475 4.435 3.960 0.000 0.000 0.288 192 G C -2.618 171.460 174.900 -1.370 0.000 1.399 192 G CA -0.844 43.743 45.100 -0.856 0.000 0.859 192 G HN 0.456 nan 8.290 nan 0.000 0.479 193 Y N 0.397 120.117 120.300 -0.967 0.000 2.361 193 Y HA 0.570 5.120 4.550 0.000 0.000 0.337 193 Y C -0.586 175.182 175.900 -0.221 0.000 0.965 193 Y CA -0.954 56.705 58.100 -0.735 0.000 1.091 193 Y CB 1.649 39.719 38.460 -0.649 0.000 1.182 193 Y HN 0.652 nan 8.280 nan 0.000 0.450 194 H N 7.659 126.144 119.070 -0.976 0.000 2.504 194 H HA 0.322 4.878 4.556 0.000 0.000 0.322 194 H C -0.844 174.037 175.328 -0.745 0.000 1.055 194 H CA -0.833 54.821 56.048 -0.656 0.000 1.231 194 H CB 0.839 30.220 29.762 -0.634 0.000 1.417 194 H HN 0.895 nan 8.280 nan 0.000 0.472 195 N N 3.765 122.095 118.700 -0.617 0.000 2.493 195 N HA 0.043 4.783 4.740 0.000 0.000 0.275 195 N C -0.644 174.397 175.510 -0.782 0.000 1.186 195 N CA -0.216 52.560 53.050 -0.456 0.000 0.978 195 N CB 1.540 39.932 38.487 -0.158 0.000 1.184 195 N HN 0.643 nan 8.380 nan 0.000 0.487 196 H N -0.143 118.699 119.070 -0.381 0.000 3.766 196 H HA 0.277 4.833 4.556 0.000 0.000 0.238 196 H C 1.163 176.459 175.328 -0.052 0.000 1.565 196 H CA 0.433 56.280 56.048 -0.335 0.000 1.479 196 H CB -0.148 29.184 29.762 -0.717 0.000 0.719 196 H HN 0.734 nan 8.280 nan 0.000 0.717 197 S N -0.576 115.162 115.700 0.064 0.000 2.497 197 S HA 0.034 4.504 4.470 0.000 0.000 0.218 197 S C 1.116 175.752 174.600 0.060 0.000 1.023 197 S CA 0.073 58.389 58.200 0.193 0.000 0.913 197 S CB 0.038 63.362 63.200 0.206 0.000 0.800 197 S HN 0.311 nan 8.310 nan 0.000 0.505 198 N N 1.978 120.643 118.700 -0.058 0.000 2.512 198 N HA 0.053 4.793 4.740 0.000 0.000 0.183 198 N C 0.905 176.318 175.510 -0.162 0.000 1.073 198 N CA 0.771 53.776 53.050 -0.074 0.000 0.911 198 N CB -0.250 38.189 38.487 -0.080 0.000 0.964 198 N HN 0.548 nan 8.380 nan 0.000 0.447 199 E N -0.534 119.462 120.200 -0.339 0.000 2.409 199 E HA -0.040 4.310 4.350 0.000 0.000 0.198 199 E C 0.213 176.356 176.600 -0.762 0.000 1.024 199 E CA 0.593 56.642 56.400 -0.585 0.000 0.861 199 E CB -0.202 29.070 29.700 -0.714 0.000 0.788 199 E HN 0.365 nan 8.360 nan 0.000 0.521 200 F N 0.505 120.387 119.950 -0.113 0.000 2.639 200 F HA 0.254 4.781 4.527 0.000 0.000 0.300 200 F C 0.517 176.427 175.800 0.184 0.000 1.109 200 F CA -0.373 57.583 58.000 -0.074 0.000 1.335 200 F CB 0.030 38.858 39.000 -0.286 0.000 1.014 200 F HN -0.281 nan 8.300 nan 0.000 0.537 201 K N 1.036 121.545 120.400 0.181 0.000 2.202 201 K HA 0.478 4.798 4.320 0.000 0.000 0.264 201 K C 0.187 176.874 176.600 0.145 0.000 1.010 201 K CA -0.488 55.888 56.287 0.148 0.000 0.940 201 K CB 0.974 33.498 32.500 0.040 0.000 0.983 201 K HN 0.102 nan 8.250 nan 0.000 0.475 202 R N 0.796 121.338 120.500 0.069 0.000 2.460 202 R HA 0.386 4.726 4.340 0.000 0.000 0.303 202 R C -0.485 175.795 176.300 -0.035 0.000 0.968 202 R CA -0.842 55.246 56.100 -0.020 0.000 0.889 202 R CB 1.461 31.695 30.300 -0.109 0.000 1.123 202 R HN 0.427 nan 8.270 nan 0.000 0.455 203 V N 0.275 120.159 119.914 -0.051 0.000 3.001 203 V HA 0.625 4.745 4.120 0.000 0.000 0.314 203 V C -0.361 175.706 176.094 -0.045 0.000 1.099 203 V CA -1.135 61.136 62.300 -0.047 0.000 0.989 203 V CB 1.670 33.459 31.823 -0.056 0.000 1.040 203 V HN 0.568 nan 8.190 nan 0.000 0.434 204 L N 1.069 122.271 121.223 -0.035 0.000 2.416 204 L HA 0.574 4.914 4.340 0.000 0.000 0.263 204 L C 0.594 177.449 176.870 -0.026 0.000 1.065 204 L CA -0.966 53.856 54.840 -0.030 0.000 0.798 204 L CB 0.968 43.013 42.059 -0.023 0.000 1.267 204 L HN 0.664 nan 8.230 nan 0.000 0.467 205 K N 0.552 120.940 120.400 -0.020 0.000 2.258 205 K HA 0.354 4.674 4.320 0.000 0.000 0.264 205 K C -0.183 176.409 176.600 -0.014 0.000 1.007 205 K CA -0.502 55.776 56.287 -0.016 0.000 0.941 205 K CB 0.714 33.207 32.500 -0.013 0.000 0.966 205 K HN 0.631 nan 8.250 nan 0.000 0.480 206 A N 0.987 123.800 122.820 -0.012 0.000 2.531 206 A HA 0.359 4.679 4.320 0.000 0.000 0.236 206 A C 1.252 178.831 177.584 -0.008 0.000 1.062 206 A CA 0.821 52.852 52.037 -0.010 0.000 0.760 206 A CB -0.585 18.410 19.000 -0.008 0.000 0.995 206 A HN 0.918 nan 8.150 nan 0.000 0.501 207 G N 1.116 109.912 108.800 -0.007 0.000 2.241 207 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 207 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 207 G C 0.090 174.986 174.900 -0.006 0.000 0.998 207 G CA 0.397 45.493 45.100 -0.006 0.000 0.621 207 G HN 0.874 nan 8.290 nan 0.000 0.519 208 E N 1.266 121.462 120.200 -0.008 0.000 2.313 208 E HA 0.410 4.760 4.350 0.000 0.000 0.276 208 E C 0.020 176.615 176.600 -0.008 0.000 1.031 208 E CA -0.170 56.225 56.400 -0.008 0.000 0.857 208 E CB 0.851 30.544 29.700 -0.011 0.000 1.040 208 E HN 0.291 nan 8.360 nan 0.000 0.408 209 K N 3.812 124.209 120.400 -0.006 0.000 2.172 209 K HA 0.286 4.606 4.320 0.000 0.000 0.276 209 K C -2.296 174.301 176.600 -0.005 0.000 1.013 209 K CA -1.798 54.486 56.287 -0.005 0.000 0.913 209 K CB 0.769 33.267 32.500 -0.003 0.000 1.055 209 K HN 0.243 nan 8.250 nan 0.000 0.461 210 P HA 0.028 nan 4.420 nan 0.000 0.272 210 P C -0.666 176.634 177.300 -0.001 0.000 1.240 210 P CA -0.194 62.903 63.100 -0.005 0.000 0.791 210 P CB 0.355 32.053 31.700 -0.005 0.000 0.978 211 E N 1.249 121.449 120.200 0.000 0.000 2.328 211 E HA -0.066 4.284 4.350 0.000 0.000 0.265 211 E C 1.024 177.628 176.600 0.007 0.000 1.057 211 E CA -0.144 56.259 56.400 0.005 0.000 0.916 211 E CB -0.453 29.252 29.700 0.009 0.000 0.993 211 E HN 0.595 nan 8.360 nan 0.000 0.446 212 Q N 1.641 121.446 119.800 0.007 0.000 2.124 212 Q HA -0.133 4.208 4.340 0.000 0.000 0.202 212 Q C -0.066 175.941 176.000 0.012 0.000 0.977 212 Q CA 1.263 57.071 55.803 0.008 0.000 0.850 212 Q CB 0.236 28.978 28.738 0.007 0.000 0.901 212 Q HN 0.648 nan 8.270 nan 0.000 0.429 213 N N 2.330 121.039 118.700 0.016 0.000 3.112 213 N HA 0.255 4.995 4.740 0.000 0.000 0.270 213 N C -2.459 173.069 175.510 0.030 0.000 1.385 213 N CA -0.904 52.159 53.050 0.022 0.000 0.986 213 N CB 1.013 39.514 38.487 0.024 0.000 1.261 213 N HN 0.267 nan 8.380 nan 0.000 0.495 214 P HA 0.141 nan 4.420 nan 0.000 0.268 214 P C -0.414 176.911 177.300 0.041 0.000 1.205 214 P CA -0.047 63.071 63.100 0.030 0.000 0.771 214 P CB 0.728 32.439 31.700 0.019 0.000 0.858 215 N N 0.390 119.124 118.700 0.056 0.000 2.416 215 N HA 0.482 5.222 4.740 0.000 0.000 0.276 215 N C -2.092 173.441 175.510 0.039 0.000 1.261 215 N CA -1.708 51.388 53.050 0.076 0.000 0.790 215 N CB -0.606 37.981 38.487 0.166 0.000 1.554 215 N HN 0.167 nan 8.380 nan 0.000 0.481 216 P HA 0.055 nan 4.420 nan 0.000 0.229 216 P C 0.765 177.946 177.300 -0.199 0.000 1.160 216 P CA 0.893 63.883 63.100 -0.182 0.000 0.777 216 P CB -0.323 31.175 31.700 -0.336 0.000 0.814 217 W N 0.285 121.586 121.300 0.002 0.000 2.463 217 W HA 0.363 5.023 4.660 0.000 0.000 0.316 217 W C 1.599 178.117 176.519 -0.001 0.000 1.170 217 W CA 0.551 57.896 57.345 0.000 0.000 1.355 217 W CB -0.580 28.879 29.460 -0.001 0.000 1.159 217 W HN 0.065 nan 8.180 nan 0.000 0.487 218 A N 2.767 125.737 122.820 0.250 0.000 2.462 218 A HA 0.211 4.531 4.320 0.000 0.000 0.243 218 A C -1.852 175.779 177.584 0.079 0.000 1.076 218 A CA -1.045 51.073 52.037 0.135 0.000 0.773 218 A CB -0.862 18.197 19.000 0.098 0.000 1.010 218 A HN 0.009 nan 8.150 nan 0.000 0.493 219 P HA 0.254 nan 4.420 nan 0.000 0.269 219 P C -2.547 174.760 177.300 0.011 0.000 1.209 219 P CA -0.883 62.234 63.100 0.028 0.000 0.776 219 P CB -0.308 31.404 31.700 0.020 0.000 0.876 220 P HA 0.234 nan 4.420 nan 0.000 0.276 220 P C -0.177 177.098 177.300 -0.042 0.000 1.243 220 P CA -0.006 63.083 63.100 -0.019 0.000 0.768 220 P CB 0.214 31.899 31.700 -0.025 0.000 0.856 221 K N 1.391 121.770 120.400 -0.035 0.000 2.118 221 K HA 0.670 4.990 4.320 0.000 0.000 0.264 221 K C 0.644 177.205 176.600 -0.065 0.000 1.000 221 K CA 0.140 56.401 56.287 -0.043 0.000 0.929 221 K CB 0.209 32.693 32.500 -0.026 0.000 1.021 221 K HN 1.035 nan 8.250 nan 0.000 0.463 222 G N -0.169 108.587 108.800 -0.072 0.000 2.566 222 G HA2 0.136 4.096 3.960 0.000 0.000 0.599 222 G HA3 0.136 4.096 3.960 0.000 0.000 0.599 222 G C -0.237 174.586 174.900 -0.128 0.000 1.292 222 G CA -0.211 44.840 45.100 -0.081 0.000 0.922 222 G HN 1.240 nan 8.290 nan 0.000 0.514 223 T N 0.522 115.009 114.554 -0.111 0.000 2.841 223 T HA 0.584 4.935 4.350 0.000 0.000 0.283 223 T C -0.484 174.177 174.700 -0.065 0.000 1.000 223 T CA -0.375 61.659 62.100 -0.110 0.000 0.977 223 T CB 1.252 70.100 68.868 -0.032 0.000 0.979 223 T HN 0.545 nan 8.240 nan 0.000 0.446 224 Y N 1.989 122.337 120.300 0.080 0.000 2.811 224 Y HA 0.020 4.570 4.550 0.000 0.000 0.334 224 Y C 1.866 177.714 175.900 -0.088 0.000 1.247 224 Y CA -0.512 57.635 58.100 0.077 0.000 1.526 224 Y CB -0.344 38.309 38.460 0.321 0.000 1.284 224 Y HN 0.602 nan 8.280 nan 0.000 0.586 225 I N 1.103 121.631 120.570 -0.070 0.000 2.163 225 I HA -0.327 3.843 4.170 0.000 0.000 0.243 225 I C 2.249 177.988 176.117 -0.629 0.000 1.085 225 I CA 1.772 62.810 61.300 -0.436 0.000 1.347 225 I CB -0.150 37.536 38.000 -0.523 0.000 1.044 225 I HN 0.670 nan 8.210 nan 0.000 0.408 226 E N 1.163 121.069 120.200 -0.491 0.000 2.097 226 E HA -0.308 4.042 4.350 0.000 0.000 0.196 226 E C 2.019 178.523 176.600 -0.159 0.000 1.000 226 E CA 1.850 58.001 56.400 -0.416 0.000 0.804 226 E CB -0.144 29.154 29.700 -0.670 0.000 0.740 226 E HN 0.485 nan 8.360 nan 0.000 0.454 227 E N -0.261 120.012 120.200 0.122 0.000 2.077 227 E HA -0.191 4.159 4.350 0.000 0.000 0.193 227 E C 2.132 178.764 176.600 0.054 0.000 0.989 227 E CA 1.206 57.720 56.400 0.189 0.000 0.800 227 E CB -0.179 29.759 29.700 0.397 0.000 0.746 227 E HN 0.344 nan 8.360 nan 0.000 0.452 228 L N 0.104 121.323 121.223 -0.007 0.000 2.042 228 L HA -0.188 4.152 4.340 0.000 0.000 0.210 228 L C 2.485 179.426 176.870 0.118 0.000 1.076 228 L CA 0.945 55.786 54.840 0.002 0.000 0.749 228 L CB -0.496 41.516 42.059 -0.078 0.000 0.893 228 L HN 0.192 nan 8.230 nan 0.000 0.432 229 F N 0.078 120.006 119.950 -0.038 0.000 2.102 229 F HA -0.185 4.342 4.527 0.000 0.000 0.298 229 F C 2.353 178.197 175.800 0.073 0.000 1.105 229 F CA 1.008 59.029 58.000 0.036 0.000 1.239 229 F CB -1.101 37.959 39.000 0.099 0.000 0.991 229 F HN -0.040 nan 8.300 nan 0.000 0.474 230 L N -0.166 121.054 121.223 -0.006 0.000 2.017 230 L HA -0.229 4.111 4.340 0.000 0.000 0.208 230 L C 2.300 179.215 176.870 0.075 0.000 1.073 230 L CA 1.570 56.301 54.840 -0.181 0.000 0.745 230 L CB -0.597 41.079 42.059 -0.639 0.000 0.894 230 L HN 0.026 nan 8.230 nan 0.000 0.432 231 K N -0.428 120.032 120.400 0.099 0.000 2.439 231 K HA -0.021 4.299 4.320 0.000 0.000 0.197 231 K C 1.006 177.669 176.600 0.106 0.000 1.041 231 K CA 0.586 56.950 56.287 0.127 0.000 0.970 231 K CB 0.018 32.592 32.500 0.124 0.000 0.773 231 K HN 0.350 nan 8.250 nan 0.000 0.479 232 N N 0.784 119.554 118.700 0.117 0.000 2.187 232 N HA -0.003 4.737 4.740 0.000 0.000 0.212 232 N C -0.220 175.337 175.510 0.079 0.000 1.152 232 N CA 0.258 53.359 53.050 0.086 0.000 0.872 232 N CB 1.161 39.691 38.487 0.072 0.000 1.025 232 N HN 0.167 nan 8.380 nan 0.000 0.514 233 T N -1.863 112.768 114.554 0.127 0.000 2.945 233 T HA 0.273 4.623 4.350 0.000 0.000 0.286 233 T C -0.449 174.309 174.700 0.097 0.000 1.025 233 T CA -0.761 61.404 62.100 0.108 0.000 1.039 233 T CB 2.600 71.578 68.868 0.184 0.000 1.068 233 T HN -0.202 nan 8.240 nan 0.000 0.497 234 D N 1.598 122.028 120.400 0.050 0.000 2.280 234 D HA 0.317 4.957 4.640 0.000 0.000 0.243 234 D C -1.617 174.720 176.300 0.061 0.000 1.129 234 D CA -2.439 51.587 54.000 0.044 0.000 0.848 234 D CB 1.667 42.472 40.800 0.008 0.000 1.107 234 D HN 0.132 nan 8.370 nan 0.000 0.471 235 P HA -0.126 nan 4.420 nan 0.000 0.217 235 P C 0.844 178.182 177.300 0.063 0.000 1.148 235 P CA 0.931 64.085 63.100 0.089 0.000 0.828 235 P CB 0.143 31.896 31.700 0.088 0.000 0.783 236 D N -0.768 119.659 120.400 0.044 0.000 2.363 236 D HA -0.109 4.531 4.640 0.000 0.000 0.220 236 D C 1.207 177.518 176.300 0.018 0.000 0.994 236 D CA 0.913 54.932 54.000 0.032 0.000 0.890 236 D CB -0.118 40.697 40.800 0.025 0.000 0.906 236 D HN 0.216 nan 8.370 nan 0.000 0.530 237 K N -0.496 119.908 120.400 0.007 0.000 2.424 237 K HA 0.212 4.532 4.320 0.000 0.000 0.198 237 K C 0.427 177.019 176.600 -0.014 0.000 1.190 237 K CA 0.058 56.329 56.287 -0.026 0.000 0.935 237 K CB 1.882 34.339 32.500 -0.072 0.000 1.087 237 K HN -0.066 nan 8.250 nan 0.000 0.524 241 E N 3.282 123.677 120.200 0.325 0.000 2.070 241 E HA 0.439 4.789 4.350 0.000 0.000 0.261 241 E C -1.393 175.419 176.600 0.352 0.000 0.926 241 E CA -0.851 55.718 56.400 0.283 0.000 0.760 241 E CB 0.872 30.635 29.700 0.105 0.000 1.133 241 E HN 0.569 nan 8.360 nan 0.000 0.420 242 L N 4.756 126.189 121.223 0.350 0.000 2.418 242 L HA 0.159 4.499 4.340 0.000 0.000 0.274 242 L C -0.272 176.694 176.870 0.160 0.000 1.135 242 L CA 0.297 55.220 54.840 0.139 0.000 0.870 242 L CB 0.943 42.821 42.059 -0.301 0.000 1.154 242 L HN 0.458 nan 8.230 nan 0.000 0.462 243 D N 4.067 124.578 120.400 0.185 0.000 2.365 243 D HA 0.044 4.684 4.640 0.000 0.000 0.237 243 D C 1.252 177.627 176.300 0.124 0.000 1.190 243 D CA 0.046 54.201 54.000 0.257 0.000 0.867 243 D CB 1.296 42.295 40.800 0.331 0.000 1.050 243 D HN 0.564 nan 8.370 nan 0.000 0.491 244 V N 3.593 123.561 119.914 0.090 0.000 2.515 244 V HA -0.201 3.919 4.120 0.000 0.000 0.250 244 V C 1.954 178.037 176.094 -0.019 0.000 1.058 244 V CA 1.013 63.303 62.300 -0.016 0.000 1.064 244 V CB -1.103 30.705 31.823 -0.026 0.000 0.675 244 V HN 0.573 nan 8.190 nan 0.000 0.461 245 Y N 0.372 120.603 120.300 -0.114 0.000 2.176 245 Y HA -0.020 4.530 4.550 0.000 0.000 0.291 245 Y C 2.128 177.887 175.900 -0.234 0.000 1.122 245 Y CA 1.356 59.308 58.100 -0.247 0.000 1.128 245 Y CB -0.467 37.747 38.460 -0.410 0.000 1.005 245 Y HN 0.263 nan 8.280 nan 0.000 0.509 246 W N 0.207 121.555 121.300 0.080 0.000 2.425 246 W HA -0.065 4.595 4.660 0.000 0.000 0.277 246 W C 2.560 179.026 176.519 -0.087 0.000 1.231 246 W CA 0.894 58.221 57.345 -0.030 0.000 1.248 246 W CB -0.398 29.108 29.460 0.078 0.000 1.117 246 W HN 0.178 nan 8.180 nan 0.000 0.568 247 A N 0.434 123.282 122.820 0.046 0.000 1.865 247 A HA -0.107 4.213 4.320 0.000 0.000 0.217 247 A C 1.358 178.718 177.584 -0.374 0.000 1.191 247 A CA 1.326 53.171 52.037 -0.321 0.000 0.623 247 A CB -1.230 17.506 19.000 -0.440 0.000 0.826 247 A HN -0.057 nan 8.150 nan 0.000 0.444 251 Q N -0.824 118.896 119.800 -0.133 0.000 2.503 251 Q HA -0.163 4.177 4.340 0.000 0.000 0.267 251 Q C -0.227 175.682 176.000 -0.153 0.000 1.030 251 Q CA 1.020 56.757 55.803 -0.110 0.000 1.041 251 Q CB -1.062 27.656 28.738 -0.033 0.000 1.406 251 Q HN 0.534 nan 8.270 nan 0.000 0.524 252 Q N 0.696 120.321 119.800 -0.291 0.000 2.306 252 Q HA 0.352 4.692 4.340 0.000 0.000 0.265 252 Q C -0.431 175.450 176.000 -0.198 0.000 1.022 252 Q CA -0.554 55.071 55.803 -0.296 0.000 0.853 252 Q CB 1.547 29.813 28.738 -0.787 0.000 1.327 252 Q HN 0.060 nan 8.270 nan 0.000 0.449 253 D N 2.832 123.199 120.400 -0.055 0.000 2.347 253 D HA 0.163 4.803 4.640 0.000 0.000 0.235 253 D C -1.563 174.750 176.300 0.021 0.000 1.149 253 D CA -2.028 51.942 54.000 -0.050 0.000 0.850 253 D CB 1.171 41.950 40.800 -0.035 0.000 1.061 253 D HN 0.113 nan 8.370 nan 0.000 0.487 254 P HA -0.146 nan 4.420 nan 0.000 0.220 254 P C 1.522 178.802 177.300 -0.032 0.000 1.148 254 P CA 0.403 63.450 63.100 -0.088 0.000 0.803 254 P CB 0.428 32.023 31.700 -0.174 0.000 0.782 255 V N 0.886 120.772 119.914 -0.047 0.000 2.407 255 V HA -0.213 3.907 4.120 0.000 0.000 0.248 255 V C 2.757 178.858 176.094 0.011 0.000 1.055 255 V CA 1.993 64.275 62.300 -0.030 0.000 1.049 255 V CB -1.247 30.545 31.823 -0.051 0.000 0.662 255 V HN 0.193 nan 8.190 nan 0.000 0.455 256 E N -1.105 119.101 120.200 0.011 0.000 2.077 256 E HA -0.185 4.165 4.350 0.000 0.000 0.193 256 E C 0.942 177.525 176.600 -0.029 0.000 0.989 256 E CA 0.719 57.097 56.400 -0.037 0.000 0.800 256 E CB -0.028 29.618 29.700 -0.091 0.000 0.746 256 E HN 0.625 nan 8.360 nan 0.000 0.452 260 N N -0.346 118.359 118.700 0.009 0.000 2.376 260 N HA 0.051 4.791 4.740 0.000 0.000 0.177 260 N C -0.241 175.044 175.510 -0.376 0.000 1.024 260 N CA 0.968 53.886 53.050 -0.221 0.000 0.893 260 N CB 0.135 38.419 38.487 -0.339 0.000 0.980 260 N HN 0.227 nan 8.380 nan 0.000 0.439 261 Y N -0.097 120.306 120.300 0.170 0.000 2.495 261 Y HA 0.331 4.881 4.550 0.000 0.000 0.362 261 Y C -1.704 174.304 175.900 0.180 0.000 0.956 261 Y CA -1.622 56.557 58.100 0.131 0.000 1.127 261 Y CB 1.409 39.895 38.460 0.043 0.000 1.173 261 Y HN 0.022 nan 8.280 nan 0.000 0.639 262 P HA -0.053 nan 4.420 nan 0.000 0.225 262 P C 0.403 177.821 177.300 0.196 0.000 1.156 262 P CA 1.206 64.439 63.100 0.220 0.000 0.787 262 P CB 0.588 32.369 31.700 0.135 0.000 0.802 263 N N -0.575 118.221 118.700 0.159 0.000 2.280 263 N HA 0.050 4.790 4.740 0.000 0.000 0.192 263 N C 1.511 177.105 175.510 0.139 0.000 1.109 263 N CA 0.212 53.343 53.050 0.136 0.000 0.855 263 N CB 0.086 38.636 38.487 0.104 0.000 0.974 263 N HN 0.092 nan 8.380 nan 0.000 0.482 264 R N -0.166 120.411 120.500 0.127 0.000 2.195 264 R HA 0.195 4.535 4.340 0.000 0.000 0.197 264 R C -0.031 176.301 176.300 0.054 0.000 0.990 264 R CA 0.078 56.216 56.100 0.064 0.000 1.048 264 R CB -0.500 29.744 30.300 -0.094 0.000 0.997 264 R HN 0.035 nan 8.270 nan 0.000 0.502 265 F N 2.392 122.513 119.950 0.285 0.000 2.509 265 F HA 0.238 4.765 4.527 -0.000 0.000 0.350 265 F C 1.404 177.319 175.800 0.192 0.000 1.220 265 F CA -0.048 58.105 58.000 0.256 0.000 1.151 265 F CB 0.507 39.643 39.000 0.226 0.000 1.379 265 F HN -0.210 nan 8.300 nan 0.000 0.610 266 K N 2.031 122.619 120.400 0.313 0.000 2.334 266 K HA 0.269 4.589 4.320 0.000 0.000 0.195 266 K C 0.173 176.895 176.600 0.204 0.000 1.045 266 K CA 0.502 56.920 56.287 0.217 0.000 1.004 266 K CB 0.605 33.200 32.500 0.157 0.000 0.837 266 K HN 0.396 nan 8.250 nan 0.000 0.510 267 L N 1.373 122.741 121.223 0.242 0.000 2.354 267 L HA 0.492 4.832 4.340 0.000 0.000 0.264 267 L C -0.719 176.304 176.870 0.255 0.000 1.008 267 L CA -1.019 53.963 54.840 0.237 0.000 0.819 267 L CB 1.884 44.104 42.059 0.269 0.000 1.339 267 L HN -0.104 nan 8.230 nan 0.000 0.420 268 L N 0.747 122.109 121.223 0.232 0.000 2.342 268 L HA 0.499 4.839 4.340 0.000 0.000 0.271 268 L C -0.450 176.636 176.870 0.360 0.000 1.008 268 L CA -0.719 54.252 54.840 0.219 0.000 0.818 268 L CB 1.828 43.922 42.059 0.058 0.000 1.296 268 L HN 0.513 nan 8.230 nan 0.000 0.427 269 H N 3.347 122.517 119.070 0.168 0.000 2.517 269 H HA 0.349 4.905 4.556 0.000 0.000 0.317 269 H C -0.645 174.773 175.328 0.150 0.000 1.080 269 H CA -0.765 55.385 56.048 0.169 0.000 1.301 269 H CB 1.874 31.729 29.762 0.155 0.000 1.425 269 H HN 0.204 nan 8.280 nan 0.000 0.471 270 I N 4.797 125.461 120.570 0.156 0.000 2.297 270 I HA 0.177 4.347 4.170 0.000 0.000 0.291 270 I C 0.129 176.291 176.117 0.075 0.000 1.033 270 I CA 0.073 61.444 61.300 0.118 0.000 1.253 270 I CB 0.714 38.730 38.000 0.026 0.000 1.396 270 I HN 0.496 nan 8.210 nan 0.000 0.476 271 K N 4.814 125.298 120.400 0.140 0.000 2.508 271 K HA 0.527 4.847 4.320 0.000 0.000 0.260 271 K C -1.514 175.106 176.600 0.032 0.000 0.949 271 K CA -0.502 55.777 56.287 -0.012 0.000 0.834 271 K CB 2.837 35.292 32.500 -0.074 0.000 1.365 271 K HN 0.467 nan 8.250 nan 0.000 0.437 272 D N 0.059 120.327 120.400 -0.220 0.000 2.867 272 D HA 0.354 4.994 4.640 0.000 0.000 0.308 272 D C 0.644 176.617 176.300 -0.545 0.000 1.202 272 D CA -0.351 53.557 54.000 -0.154 0.000 1.035 272 D CB 1.384 42.237 40.800 0.088 0.000 1.427 272 D HN 0.442 nan 8.370 nan 0.000 0.570 273 R N -0.258 120.124 120.500 -0.196 0.000 2.080 273 R HA -0.083 4.257 4.340 0.000 0.000 0.236 273 R C 1.165 177.471 176.300 0.010 0.000 1.137 273 R CA 1.511 57.547 56.100 -0.107 0.000 0.943 273 R CB -0.280 30.067 30.300 0.078 0.000 0.846 273 R HN 0.502 nan 8.270 nan 0.000 0.431 274 W N -0.828 120.380 121.300 -0.153 0.000 4.484 274 W HA 0.335 4.995 4.660 0.000 0.000 0.242 274 W C -0.452 176.005 176.519 -0.102 0.000 3.471 274 W CA -0.467 56.808 57.345 -0.116 0.000 1.139 274 W CB -0.121 29.299 29.460 -0.067 0.000 2.115 274 W HN -0.249 nan 8.180 nan 0.000 0.350 275 I N 4.435 124.936 120.570 -0.114 0.000 2.683 275 I HA -0.040 4.130 4.170 0.000 0.000 0.286 275 I C 0.401 176.384 176.117 -0.224 0.000 1.175 275 I CA -0.178 60.950 61.300 -0.286 0.000 1.429 275 I CB 0.112 38.016 38.000 -0.160 0.000 1.371 275 I HN -0.069 nan 8.210 nan 0.000 0.569 276 I N 6.287 126.679 120.570 -0.296 0.000 2.741 276 I HA -0.010 4.161 4.170 0.000 0.000 0.288 276 I C 1.427 177.134 176.117 -0.683 0.000 1.192 276 I CA 0.811 61.880 61.300 -0.384 0.000 1.426 276 I CB -0.691 37.064 38.000 -0.408 0.000 1.367 276 I HN 0.984 nan 8.210 nan 0.000 0.563 277 G N 5.449 113.985 108.800 -0.440 0.000 2.176 277 G HA2 -0.244 3.716 3.960 0.000 0.000 0.253 277 G HA3 -0.244 3.716 3.960 0.000 0.000 0.253 277 G C 0.438 175.185 174.900 -0.254 0.000 0.979 277 G CA 0.078 44.848 45.100 -0.549 0.000 0.641 277 G HN 0.540 nan 8.290 nan 0.000 0.530 278 D N 0.510 120.822 120.400 -0.147 0.000 2.463 278 D HA 0.414 5.054 4.640 0.000 0.000 0.224 278 D C 1.060 177.374 176.300 0.023 0.000 1.174 278 D CA 0.821 54.796 54.000 -0.042 0.000 0.829 278 D CB 0.427 41.219 40.800 -0.012 0.000 0.993 278 D HN 0.657 nan 8.370 nan 0.000 0.497 279 S N -2.087 113.634 115.700 0.035 0.000 2.745 279 S HA 0.820 5.290 4.470 0.000 0.000 0.306 279 S C 0.632 175.253 174.600 0.034 0.000 1.137 279 S CA -0.736 57.492 58.200 0.046 0.000 0.900 279 S CB 1.736 64.975 63.200 0.064 0.000 1.176 279 S HN -0.017 nan 8.310 nan 0.000 0.520 284 F N 1.714 121.653 119.950 -0.018 0.000 2.234 284 F HA 0.162 4.689 4.527 -0.000 0.000 0.299 284 F C -0.558 175.153 175.800 -0.148 0.000 1.087 284 F CA 0.655 58.716 58.000 0.101 0.000 1.340 284 F CB -1.054 38.215 39.000 0.449 0.000 1.031 284 F HN 0.379 nan 8.300 nan 0.000 0.500 285 P HA -0.159 nan 4.420 nan 0.000 0.215 285 P C 1.200 178.372 177.300 -0.213 0.000 1.157 285 P CA 1.613 64.180 63.100 -0.888 0.000 0.874 285 P CB 0.005 31.244 31.700 -0.768 0.000 0.790 286 N N -0.968 117.645 118.700 -0.146 0.000 2.270 286 N HA -0.034 4.706 4.740 0.000 0.000 0.181 286 N C 1.782 177.263 175.510 -0.048 0.000 1.016 286 N CA 0.849 53.857 53.050 -0.070 0.000 0.870 286 N CB -0.734 37.702 38.487 -0.086 0.000 0.979 286 N HN 0.184 nan 8.380 nan 0.000 0.431 287 I N -0.101 120.426 120.570 -0.072 0.000 2.179 287 I HA -0.249 3.921 4.170 0.000 0.000 0.242 287 I C 1.583 177.586 176.117 -0.189 0.000 1.088 287 I CA 1.143 62.359 61.300 -0.140 0.000 1.357 287 I CB -0.219 37.672 38.000 -0.182 0.000 1.051 287 I HN -0.036 nan 8.210 nan 0.000 0.409 288 F N 0.848 120.791 119.950 -0.012 0.000 2.206 288 F HA -0.143 4.384 4.527 0.000 0.000 0.298 288 F C 2.531 178.289 175.800 -0.070 0.000 1.090 288 F CA 1.329 59.276 58.000 -0.088 0.000 1.323 288 F CB -0.372 38.726 39.000 0.164 0.000 1.028 288 F HN -0.097 nan 8.300 nan 0.000 0.492 289 K N 0.591 121.132 120.400 0.235 0.000 2.032 289 K HA -0.269 4.051 4.320 0.000 0.000 0.209 289 K C 2.215 178.891 176.600 0.127 0.000 1.048 289 K CA 1.668 58.087 56.287 0.220 0.000 0.927 289 K CB -0.080 32.502 32.500 0.138 0.000 0.712 289 K HN -0.054 nan 8.250 nan 0.000 0.441 290 K N 0.589 121.011 120.400 0.037 0.000 2.097 290 K HA -0.017 4.303 4.320 0.000 0.000 0.205 290 K C 1.727 178.323 176.600 -0.007 0.000 1.050 290 K CA 1.411 57.708 56.287 0.018 0.000 0.938 290 K CB -0.415 32.080 32.500 -0.008 0.000 0.718 290 K HN 0.259 nan 8.250 nan 0.000 0.442 291 A N -0.157 122.588 122.820 -0.125 0.000 1.892 291 A HA -0.192 4.128 4.320 0.000 0.000 0.218 291 A C 2.019 179.529 177.584 -0.123 0.000 1.188 291 A CA 1.825 53.740 52.037 -0.203 0.000 0.631 291 A CB -1.016 17.708 19.000 -0.460 0.000 0.822 291 A HN 0.418 nan 8.150 nan 0.000 0.447 292 Y N 0.028 120.404 120.300 0.127 0.000 2.242 292 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 292 Y C 2.416 178.374 175.900 0.097 0.000 1.137 292 Y CA 1.123 59.296 58.100 0.122 0.000 1.181 292 Y CB -0.678 37.862 38.460 0.132 0.000 0.989 292 Y HN 0.450 nan 8.280 nan 0.000 0.527 293 E N 0.258 120.586 120.200 0.214 0.000 2.077 293 E HA -0.184 4.166 4.350 0.000 0.000 0.193 293 E C 2.059 178.734 176.600 0.125 0.000 0.989 293 E CA 1.711 58.199 56.400 0.147 0.000 0.800 293 E CB -0.376 29.389 29.700 0.109 0.000 0.746 293 E HN 0.668 nan 8.360 nan 0.000 0.452 294 I N -3.064 117.576 120.570 0.117 0.000 3.251 294 I HA 0.224 4.394 4.170 0.000 0.000 0.277 294 I C 1.123 177.319 176.117 0.132 0.000 1.268 294 I CA 0.714 62.087 61.300 0.121 0.000 1.449 294 I CB 0.098 38.179 38.000 0.135 0.000 1.083 294 I HN 0.105 nan 8.210 nan 0.000 0.464 295 G N 3.261 112.149 108.800 0.146 0.000 2.248 295 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 295 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 295 G C 0.146 175.136 174.900 0.149 0.000 1.085 295 G CA 0.149 45.342 45.100 0.155 0.000 0.845 295 G HN 0.812 nan 8.290 nan 0.000 0.494 296 I N -2.299 118.354 120.570 0.138 0.000 2.872 296 I HA 0.363 4.533 4.170 0.000 0.000 0.291 296 I C 1.665 177.868 176.117 0.144 0.000 1.216 296 I CA -0.487 60.893 61.300 0.133 0.000 1.424 296 I CB 0.461 38.515 38.000 0.090 0.000 1.351 296 I HN 0.014 nan 8.210 nan 0.000 0.592 297 L N 4.553 125.855 121.223 0.130 0.000 2.270 297 L HA 0.367 4.707 4.340 0.000 0.000 0.210 297 L C 1.177 178.096 176.870 0.082 0.000 1.104 297 L CA 0.740 55.645 54.840 0.108 0.000 0.804 297 L CB -0.694 41.424 42.059 0.098 0.000 0.937 297 L HN 1.034 nan 8.230 nan 0.000 0.450 298 G N -1.320 107.524 108.800 0.074 0.000 2.328 298 G HA2 0.368 4.328 3.960 0.000 0.000 0.295 298 G HA3 0.368 4.328 3.960 0.000 0.000 0.295 298 G C -2.166 172.706 174.900 -0.047 0.000 1.413 298 G CA -0.454 44.620 45.100 -0.043 0.000 0.817 298 G HN -0.017 nan 8.290 nan 0.000 0.546 299 Y N -1.676 118.437 120.300 -0.310 0.000 2.588 299 Y HA 0.841 5.391 4.550 0.000 0.000 0.343 299 Y C -1.847 173.694 175.900 -0.599 0.000 1.065 299 Y CA -2.109 55.822 58.100 -0.281 0.000 1.038 299 Y CB 1.510 39.916 38.460 -0.090 0.000 1.297 299 Y HN 0.598 nan 8.280 nan 0.000 0.467 300 Y N 1.084 121.423 120.300 0.065 0.000 2.361 300 Y HA 0.556 5.107 4.550 0.000 0.000 0.337 300 Y C -0.374 175.427 175.900 -0.165 0.000 0.965 300 Y CA -1.491 56.531 58.100 -0.129 0.000 1.091 300 Y CB 1.971 40.269 38.460 -0.271 0.000 1.182 300 Y HN 0.575 nan 8.280 nan 0.000 0.450 301 V N 3.291 123.262 119.914 0.095 0.000 2.655 301 V HA 0.075 4.195 4.120 0.000 0.000 0.300 301 V C 0.021 176.022 176.094 -0.155 0.000 1.044 301 V CA 0.071 62.384 62.300 0.021 0.000 1.095 301 V CB 1.096 33.004 31.823 0.142 0.000 0.952 301 V HN 0.806 nan 8.190 nan 0.000 0.485 302 E N 3.488 123.601 120.200 -0.145 0.000 2.314 302 E HA 0.656 5.006 4.350 0.000 0.000 0.272 302 E C -1.946 174.606 176.600 -0.081 0.000 0.884 302 E CA -0.792 55.553 56.400 -0.093 0.000 0.753 302 E CB 1.841 31.561 29.700 0.032 0.000 1.213 302 E HN 0.458 nan 8.360 nan 0.000 0.432 303 L N 3.356 124.529 121.223 -0.083 0.000 2.365 303 L HA 0.337 4.677 4.340 0.000 0.000 0.273 303 L C 0.082 176.995 176.870 0.072 0.000 1.000 303 L CA -0.526 54.258 54.840 -0.093 0.000 0.819 303 L CB 1.720 43.603 42.059 -0.293 0.000 1.284 303 L HN 0.608 nan 8.230 nan 0.000 0.418 304 E N 1.098 121.394 120.200 0.160 0.000 2.622 304 E HA 0.554 4.904 4.350 0.000 0.000 0.255 304 E C 0.239 177.017 176.600 0.297 0.000 1.313 304 E CA -0.841 55.699 56.400 0.232 0.000 1.011 304 E CB 0.418 30.275 29.700 0.262 0.000 1.173 304 E HN 0.589 nan 8.360 nan 0.000 0.601 305 G N 0.057 108.974 108.800 0.195 0.000 2.491 305 G HA2 0.059 4.019 3.960 0.000 0.000 0.242 305 G HA3 0.059 4.019 3.960 0.000 0.000 0.242 305 G C -0.689 174.197 174.900 -0.024 0.000 1.266 305 G CA -0.269 44.907 45.100 0.126 0.000 0.844 305 G HN 0.561 nan 8.290 nan 0.000 0.571 306 D N 0.028 120.248 120.400 -0.301 0.000 2.264 306 D HA 0.241 4.881 4.640 0.000 0.000 0.250 306 D C 1.412 177.464 176.300 -0.413 0.000 1.113 306 D CA -0.483 53.021 54.000 -0.826 0.000 0.871 306 D CB 1.352 41.255 40.800 -1.494 0.000 1.167 306 D HN 0.099 nan 8.370 nan 0.000 0.447 307 K N 2.264 122.472 120.400 -0.320 0.000 2.283 307 K HA -0.028 4.292 4.320 0.000 0.000 0.202 307 K C 1.312 177.805 176.600 -0.179 0.000 1.048 307 K CA 1.013 57.196 56.287 -0.173 0.000 0.948 307 K CB -0.185 32.253 32.500 -0.103 0.000 0.742 307 K HN 0.504 nan 8.250 nan 0.000 0.458 308 K N -0.633 119.611 120.400 -0.260 0.000 2.417 308 K HA 0.168 4.488 4.320 0.000 0.000 0.196 308 K C 0.982 177.465 176.600 -0.196 0.000 1.023 308 K CA 0.508 56.673 56.287 -0.204 0.000 1.122 308 K CB 0.542 32.919 32.500 -0.205 0.000 0.850 308 K HN 0.360 nan 8.250 nan 0.000 0.521 309 G N 2.386 111.056 108.800 -0.217 0.000 2.179 309 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 309 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 309 G C -0.094 174.733 174.900 -0.121 0.000 1.010 309 G CA 0.184 45.198 45.100 -0.143 0.000 0.736 309 G HN 0.309 nan 8.290 nan 0.000 0.513 310 R N 0.316 120.695 120.500 -0.202 0.000 2.637 310 R HA 0.512 4.852 4.340 0.000 0.000 0.269 310 R C 1.329 177.670 176.300 0.068 0.000 1.089 310 R CA 0.336 56.397 56.100 -0.065 0.000 1.177 310 R CB 0.281 30.538 30.300 -0.071 0.000 1.091 310 R HN 0.393 nan 8.270 nan 0.000 0.540 311 T N -0.755 113.915 114.554 0.193 0.000 2.918 311 T HA 0.009 4.360 4.350 0.000 0.000 0.302 311 T C 1.091 176.025 174.700 0.389 0.000 1.045 311 T CA -0.822 61.422 62.100 0.240 0.000 1.114 311 T CB 1.177 70.178 68.868 0.222 0.000 0.965 311 T HN 0.385 nan 8.240 nan 0.000 0.540 312 Q N 0.931 120.899 119.800 0.279 0.000 2.124 312 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 312 Q C 1.776 177.789 176.000 0.022 0.000 0.977 312 Q CA 1.449 57.357 55.803 0.175 0.000 0.850 312 Q CB -0.569 28.176 28.738 0.012 0.000 0.901 312 Q HN 0.862 nan 8.270 nan 0.000 0.429 313 F N 1.577 121.563 119.950 0.060 0.000 2.120 313 F HA -0.227 4.300 4.527 0.000 0.000 0.300 313 F C 2.506 178.318 175.800 0.021 0.000 1.095 313 F CA 1.762 59.777 58.000 0.026 0.000 1.249 313 F CB -0.307 38.712 39.000 0.032 0.000 0.995 313 F HN 0.243 nan 8.300 nan 0.000 0.480 314 E N -0.228 120.128 120.200 0.261 0.000 2.077 314 E HA -0.168 4.182 4.350 0.000 0.000 0.193 314 E C 2.546 179.144 176.600 -0.003 0.000 0.989 314 E CA 1.245 57.752 56.400 0.177 0.000 0.800 314 E CB -0.617 29.233 29.700 0.249 0.000 0.746 314 E HN 0.399 nan 8.360 nan 0.000 0.452 315 G N 0.439 109.090 108.800 -0.248 0.000 2.408 315 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 315 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 315 G C 1.642 176.235 174.900 -0.513 0.000 1.150 315 G CA 0.815 45.328 45.100 -0.977 0.000 0.776 315 G HN 0.243 nan 8.290 nan 0.000 0.542 316 V N 0.461 120.206 119.914 -0.282 0.000 2.453 316 V HA -0.107 4.013 4.120 0.000 0.000 0.247 316 V C 2.651 178.800 176.094 0.091 0.000 1.048 316 V CA 2.020 64.248 62.300 -0.120 0.000 1.049 316 V CB -0.280 31.421 31.823 -0.205 0.000 0.672 316 V HN 0.449 nan 8.190 nan 0.000 0.457 317 E N -0.138 120.121 120.200 0.098 0.000 2.072 317 E HA -0.183 4.167 4.350 0.000 0.000 0.190 317 E C 2.292 178.912 176.600 0.034 0.000 0.982 317 E CA 0.987 57.459 56.400 0.121 0.000 0.803 317 E CB -0.087 29.695 29.700 0.137 0.000 0.755 317 E HN 0.534 nan 8.360 nan 0.000 0.453 318 K N 0.414 120.808 120.400 -0.010 0.000 2.097 318 K HA -0.052 4.269 4.320 0.000 0.000 0.205 318 K C 2.341 178.919 176.600 -0.037 0.000 1.050 318 K CA 1.057 57.329 56.287 -0.024 0.000 0.938 318 K CB 0.016 32.499 32.500 -0.028 0.000 0.718 318 K HN -0.061 nan 8.250 nan 0.000 0.442 319 S N 1.146 116.797 115.700 -0.082 0.000 2.356 319 S HA -0.175 4.295 4.470 0.000 0.000 0.223 319 S C 2.183 176.776 174.600 -0.013 0.000 1.032 319 S CA 1.318 59.478 58.200 -0.067 0.000 1.005 319 S CB -0.280 62.860 63.200 -0.099 0.000 0.867 319 S HN 0.440 nan 8.310 nan 0.000 0.449 320 A N 1.678 124.469 122.820 -0.049 0.000 1.908 320 A HA 0.026 4.346 4.320 0.000 0.000 0.218 320 A C 2.366 179.853 177.584 -0.161 0.000 1.181 320 A CA 1.839 53.732 52.037 -0.240 0.000 0.627 320 A CB -1.133 17.592 19.000 -0.458 0.000 0.818 320 A HN 0.531 nan 8.150 nan 0.000 0.445 321 A N -1.528 121.245 122.820 -0.078 0.000 1.933 321 A HA -0.107 4.213 4.320 0.000 0.000 0.218 321 A C 2.141 179.697 177.584 -0.046 0.000 1.175 321 A CA 1.689 53.690 52.037 -0.061 0.000 0.628 321 A CB -0.798 18.190 19.000 -0.020 0.000 0.814 321 A HN 0.786 nan 8.150 nan 0.000 0.444 322 Y N 0.573 120.792 120.300 -0.136 0.000 2.145 322 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 322 Y C 1.907 177.669 175.900 -0.230 0.000 1.145 322 Y CA 1.942 59.956 58.100 -0.143 0.000 1.148 322 Y CB -0.320 38.071 38.460 -0.114 0.000 0.981 322 Y HN 0.206 nan 8.280 nan 0.000 0.507 323 L N -0.041 121.050 121.223 -0.219 0.000 2.093 323 L HA -0.220 4.120 4.340 0.000 0.000 0.208 323 L C 2.569 179.179 176.870 -0.433 0.000 1.085 323 L CA 1.100 55.686 54.840 -0.424 0.000 0.755 323 L CB -0.660 41.262 42.059 -0.228 0.000 0.904 323 L HN 0.252 nan 8.230 nan 0.000 0.435 324 Q N -0.038 119.580 119.800 -0.303 0.000 2.124 324 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 324 Q C 2.371 178.202 176.000 -0.281 0.000 0.977 324 Q CA 1.717 57.363 55.803 -0.261 0.000 0.850 324 Q CB -0.240 28.379 28.738 -0.199 0.000 0.901 324 Q HN 0.549 nan 8.270 nan 0.000 0.429 325 A N 0.655 123.294 122.820 -0.301 0.000 2.072 325 A HA 0.250 4.570 4.320 0.000 0.000 0.216 325 A C 1.156 178.494 177.584 -0.410 0.000 1.156 325 A CA 0.619 52.484 52.037 -0.286 0.000 0.701 325 A CB -0.148 18.729 19.000 -0.206 0.000 0.816 325 A HN 0.234 nan 8.150 nan 0.000 0.458 326 A N 1.014 123.431 122.820 -0.672 0.000 2.451 326 A HA 0.485 4.805 4.320 0.000 0.000 0.266 326 A C -1.013 176.061 177.584 -0.849 0.000 1.119 326 A CA -1.023 50.394 52.037 -1.033 0.000 0.786 326 A CB 0.174 18.026 19.000 -1.915 0.000 1.061 326 A HN 0.255 nan 8.150 nan 0.000 0.503 327 P HA -0.091 nan 4.420 nan 0.000 0.229 327 P C 0.704 177.872 177.300 -0.220 0.000 1.160 327 P CA 0.948 63.876 63.100 -0.286 0.000 0.777 327 P CB -0.103 31.536 31.700 -0.103 0.000 0.814 328 F N -1.599 118.274 119.950 -0.128 0.000 2.797 328 F HA 0.280 4.807 4.527 -0.000 0.000 0.302 328 F C 0.387 176.143 175.800 -0.074 0.000 1.130 328 F CA -0.663 57.309 58.000 -0.048 0.000 1.387 328 F CB -0.992 38.018 39.000 0.015 0.000 1.107 328 F HN -0.388 nan 8.300 nan 0.000 0.577 329 V N 3.450 123.041 119.914 -0.539 0.000 2.398 329 V HA 0.362 4.482 4.120 0.000 0.000 0.286 329 V C -0.130 175.827 176.094 -0.228 0.000 1.026 329 V CA -0.935 61.091 62.300 -0.457 0.000 0.868 329 V CB 1.273 32.570 31.823 -0.877 0.000 0.982 329 V HN 0.068 nan 8.190 nan 0.000 0.443 330 K N 0.000 120.365 120.400 -0.058 0.000 2.780 330 K HA 0.000 4.320 4.320 0.000 0.000 0.191 330 K CA 0.000 56.202 56.287 -0.143 0.000 0.838 330 K CB 0.000 32.301 32.500 -0.331 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543