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 2pgj_1_A DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.267 176.300 -0.055 0.000 0.893 45 R CA 0.000 55.971 56.100 -0.215 0.000 0.921 45 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 46 W N 2.380 123.681 121.300 0.002 0.000 3.003 46 W HA 0.400 5.018 4.660 -0.071 0.000 0.257 46 W C 0.168 176.688 176.519 0.001 0.000 1.308 46 W CA 0.079 57.426 57.345 0.003 0.000 1.529 46 W CB 0.201 29.662 29.460 0.002 0.000 1.115 46 W HN 0.115 nan 8.180 nan 0.000 0.659 47 R N 0.728 121.001 120.500 -0.379 0.000 2.574 47 R HA 0.404 4.701 4.340 -0.072 0.000 0.288 47 R C -0.392 175.757 176.300 -0.251 0.000 1.004 47 R CA -0.724 55.239 56.100 -0.229 0.000 0.895 47 R CB 1.433 31.610 30.300 -0.206 0.000 1.191 47 R HN -0.131 nan 8.270 nan 0.000 0.444 48 Q N 1.409 121.125 119.800 -0.140 0.000 2.193 48 Q HA 0.267 4.564 4.340 -0.072 0.000 0.246 48 Q C 0.439 176.324 176.000 -0.192 0.000 0.959 48 Q CA -0.618 55.102 55.803 -0.139 0.000 0.904 48 Q CB 1.684 30.393 28.738 -0.048 0.000 1.238 48 Q HN 0.746 nan 8.270 nan 0.000 0.469 49 T N -0.167 114.216 114.554 -0.285 0.000 2.737 49 T HA -0.081 4.226 4.350 -0.072 0.000 0.265 49 T C 0.187 174.528 174.700 -0.598 0.000 1.038 49 T CA 1.308 63.072 62.100 -0.559 0.000 1.144 49 T CB -0.043 68.331 68.868 -0.823 0.000 0.866 49 T HN 0.442 nan 8.240 nan 0.000 0.434 50 W N -0.089 121.189 121.300 -0.035 0.000 2.671 50 W HA 0.489 5.111 4.660 -0.064 0.000 0.360 50 W C 1.210 177.718 176.519 -0.018 0.000 1.128 50 W CA -0.994 56.336 57.345 -0.026 0.000 1.184 50 W CB 1.021 30.462 29.460 -0.032 0.000 1.415 50 W HN -0.253 nan 8.180 nan 0.000 0.604 51 S N 0.156 116.023 115.700 0.279 0.000 2.524 51 S HA 0.154 4.581 4.470 -0.072 0.000 0.216 51 S C 0.582 175.251 174.600 0.116 0.000 0.987 51 S CA 0.031 58.320 58.200 0.149 0.000 0.909 51 S CB -0.050 63.224 63.200 0.123 0.000 0.781 51 S HN 0.548 nan 8.310 nan 0.000 0.521 52 G N 2.219 111.091 108.800 0.121 0.000 2.462 52 G HA2 0.541 4.458 3.960 -0.072 0.000 0.319 52 G HA3 0.541 4.458 3.960 -0.072 0.000 0.319 52 G C -3.108 171.829 174.900 0.061 0.000 1.171 52 G CA -1.898 43.241 45.100 0.065 0.000 0.920 52 G HN -0.020 nan 8.290 nan 0.000 0.499 53 P HA 0.091 nan 4.420 nan 0.000 0.264 53 P C 0.822 178.138 177.300 0.027 0.000 1.179 53 P CA 0.280 63.403 63.100 0.038 0.000 0.763 53 P CB 0.589 32.306 31.700 0.029 0.000 0.806 54 G N 2.109 110.941 108.800 0.053 0.000 2.611 54 G HA2 0.212 4.129 3.960 -0.072 0.000 0.273 54 G HA3 0.212 4.129 3.960 -0.072 0.000 0.273 54 G C -0.406 174.505 174.900 0.017 0.000 1.305 54 G CA -0.348 44.781 45.100 0.049 0.000 1.010 54 G HN 0.396 nan 8.290 nan 0.000 0.509 55 T N 0.934 115.463 114.554 -0.042 0.000 2.928 55 T HA 0.231 4.538 4.350 -0.072 0.000 0.305 55 T C 0.834 175.622 174.700 0.146 0.000 1.035 55 T CA 0.301 62.332 62.100 -0.114 0.000 1.145 55 T CB 0.318 68.930 68.868 -0.426 0.000 0.963 55 T HN 0.482 nan 8.240 nan 0.000 0.545 56 T N 4.488 119.129 114.554 0.145 0.000 2.934 56 T HA 0.097 4.404 4.350 -0.072 0.000 0.306 56 T C 0.718 175.643 174.700 0.374 0.000 1.042 56 T CA -0.366 61.884 62.100 0.250 0.000 1.145 56 T CB 0.081 69.116 68.868 0.279 0.000 0.982 56 T HN 0.559 nan 8.240 nan 0.000 0.544 57 K N 2.817 123.366 120.400 0.248 0.000 2.485 57 K HA 0.132 4.409 4.320 -0.072 0.000 0.277 57 K C 0.332 177.019 176.600 0.146 0.000 0.990 57 K CA -0.395 55.973 56.287 0.135 0.000 0.994 57 K CB 0.227 32.737 32.500 0.018 0.000 0.906 57 K HN 0.545 nan 8.250 nan 0.000 0.488 58 R N 0.545 121.089 120.500 0.073 0.000 3.516 58 R HA -0.248 4.049 4.340 -0.072 0.000 0.271 58 R C 0.390 176.753 176.300 0.104 0.000 1.098 58 R CA 0.601 56.735 56.100 0.056 0.000 0.732 58 R CB -2.006 28.280 30.300 -0.024 0.000 1.152 58 R HN 0.761 nan 8.270 nan 0.000 0.455 59 F N 1.691 121.714 119.950 0.121 0.000 2.063 59 F HA -0.150 4.329 4.527 -0.081 0.000 0.298 59 F C -0.642 174.991 175.800 -0.279 0.000 1.109 59 F CA 1.962 59.960 58.000 -0.003 0.000 1.212 59 F CB -0.738 38.328 39.000 0.109 0.000 0.973 59 F HN 0.062 nan 8.300 nan 0.000 0.480 60 P HA -0.167 nan 4.420 nan 0.000 0.215 60 P C 1.275 177.969 177.300 -1.011 0.000 1.157 60 P CA 2.192 64.553 63.100 -1.233 0.000 0.868 60 P CB -0.046 31.281 31.700 -0.623 0.000 0.788 61 E N -1.181 118.707 120.200 -0.520 0.000 2.072 61 E HA -0.114 4.193 4.350 -0.072 0.000 0.191 61 E C 1.978 178.375 176.600 -0.339 0.000 0.985 61 E CA 1.580 57.761 56.400 -0.365 0.000 0.801 61 E CB -1.125 28.452 29.700 -0.204 0.000 0.750 61 E HN 0.213 nan 8.360 nan 0.000 0.452 62 T N 0.233 114.587 114.554 -0.333 0.000 2.708 62 T HA -0.124 4.183 4.350 -0.072 0.000 0.266 62 T C 2.034 176.524 174.700 -0.350 0.000 1.037 62 T CA 1.214 63.151 62.100 -0.271 0.000 1.146 62 T CB -0.303 68.450 68.868 -0.191 0.000 0.865 62 T HN -0.032 nan 8.240 nan 0.000 0.435 63 V N 1.321 120.875 119.914 -0.600 0.000 2.295 63 V HA -0.111 3.966 4.120 -0.072 0.000 0.246 63 V C 2.432 178.334 176.094 -0.320 0.000 1.049 63 V CA 1.299 63.272 62.300 -0.546 0.000 1.024 63 V CB -0.680 30.630 31.823 -0.855 0.000 0.648 63 V HN 0.286 nan 8.190 nan 0.000 0.447 64 L N 0.483 121.455 121.223 -0.418 0.000 2.012 64 L HA -0.154 4.143 4.340 -0.072 0.000 0.210 64 L C 2.489 179.284 176.870 -0.125 0.000 1.073 64 L CA 2.380 57.071 54.840 -0.248 0.000 0.748 64 L CB -0.849 41.007 42.059 -0.338 0.000 0.891 64 L HN 0.263 nan 8.230 nan 0.000 0.431 65 A N -0.768 121.969 122.820 -0.139 0.000 1.877 65 A HA -0.219 4.058 4.320 -0.072 0.000 0.216 65 A C 2.399 180.000 177.584 0.028 0.000 1.186 65 A CA 1.741 53.745 52.037 -0.055 0.000 0.620 65 A CB -0.540 18.420 19.000 -0.066 0.000 0.822 65 A HN 0.451 nan 8.150 nan 0.000 0.443 66 R N -1.243 119.276 120.500 0.033 0.000 2.105 66 R HA -0.169 4.128 4.340 -0.072 0.000 0.239 66 R C 2.351 178.830 176.300 0.298 0.000 1.135 66 R CA 1.431 57.656 56.100 0.208 0.000 0.967 66 R CB -0.867 29.476 30.300 0.072 0.000 0.861 66 R HN 0.678 nan 8.270 nan 0.000 0.442 67 c N 0.247 118.937 118.600 0.150 0.000 2.453 67 c HA -0.043 4.484 4.570 -0.072 0.000 0.277 67 c C 2.625 176.800 174.090 0.141 0.000 1.262 67 c CA 0.546 56.962 56.329 0.145 0.000 1.718 67 c CB -0.701 41.859 42.510 0.082 0.000 2.031 67 c HN 0.283 nan 8.230 nan 0.000 0.480 68 V N 1.526 121.494 119.914 0.090 0.000 2.287 68 V HA -0.204 3.873 4.120 -0.072 0.000 0.248 68 V C 2.601 178.747 176.094 0.086 0.000 1.053 68 V CA 2.460 64.801 62.300 0.069 0.000 1.027 68 V CB -0.863 30.980 31.823 0.033 0.000 0.646 68 V HN 0.542 nan 8.190 nan 0.000 0.447 69 K N -0.230 120.239 120.400 0.115 0.000 2.026 69 K HA -0.226 4.051 4.320 -0.072 0.000 0.208 69 K C 2.110 178.752 176.600 0.070 0.000 1.048 69 K CA 1.863 58.211 56.287 0.102 0.000 0.929 69 K CB -0.818 31.782 32.500 0.167 0.000 0.713 69 K HN 0.499 nan 8.250 nan 0.000 0.439 70 Y N 1.131 121.426 120.300 -0.008 0.000 2.128 70 Y HA -0.268 4.242 4.550 -0.067 0.000 0.284 70 Y C 2.182 178.119 175.900 0.060 0.000 1.154 70 Y CA 2.760 60.820 58.100 -0.065 0.000 1.149 70 Y CB -0.553 37.819 38.460 -0.147 0.000 0.976 70 Y HN 0.375 nan 8.280 nan 0.000 0.505 71 T N -2.763 111.923 114.554 0.220 0.000 2.995 71 T HA -0.106 4.201 4.350 -0.072 0.000 0.269 71 T C 1.499 176.228 174.700 0.047 0.000 1.091 71 T CA 1.398 63.586 62.100 0.147 0.000 1.128 71 T CB -0.289 68.648 68.868 0.114 0.000 0.891 71 T HN 0.466 nan 8.240 nan 0.000 0.492 72 E N 0.498 120.706 120.200 0.012 0.000 2.107 72 E HA 0.021 4.329 4.350 -0.072 0.000 0.191 72 E C 1.987 178.534 176.600 -0.088 0.000 0.982 72 E CA 0.701 57.086 56.400 -0.025 0.000 0.809 72 E CB -0.007 29.682 29.700 -0.019 0.000 0.756 72 E HN 0.401 nan 8.360 nan 0.000 0.459 73 I N 0.448 120.916 120.570 -0.171 0.000 2.333 73 I HA -0.094 4.033 4.170 -0.072 0.000 0.246 73 I C 0.532 176.378 176.117 -0.452 0.000 1.106 73 I CA 1.094 62.189 61.300 -0.341 0.000 1.411 73 I CB -0.776 36.932 38.000 -0.487 0.000 1.082 73 I HN 0.044 nan 8.210 nan 0.000 0.420 74 H N 2.375 121.259 119.070 -0.310 0.000 2.690 74 H HA 0.161 4.678 4.556 -0.065 0.000 0.289 74 H C -1.435 173.838 175.328 -0.092 0.000 1.089 74 H CA -1.548 54.346 56.048 -0.258 0.000 1.299 74 H CB 0.660 30.137 29.762 -0.475 0.000 1.405 74 H HN 0.020 nan 8.280 nan 0.000 0.463 75 P HA -0.216 nan 4.420 nan 0.000 0.218 75 P C 1.256 178.610 177.300 0.091 0.000 1.149 75 P CA 1.128 64.252 63.100 0.039 0.000 0.817 75 P CB 0.532 32.240 31.700 0.013 0.000 0.785 76 E N -0.548 119.717 120.200 0.109 0.000 2.418 76 E HA -0.090 4.217 4.350 -0.072 0.000 0.197 76 E C 1.167 177.896 176.600 0.214 0.000 1.026 76 E CA 0.872 57.351 56.400 0.131 0.000 0.862 76 E CB -0.496 29.262 29.700 0.098 0.000 0.799 76 E HN 0.205 nan 8.360 nan 0.000 0.518 77 M N 0.363 120.087 119.600 0.206 0.000 2.404 77 M HA 0.244 4.681 4.480 -0.072 0.000 0.271 77 M C 1.628 177.997 176.300 0.116 0.000 1.128 77 M CA -0.091 55.314 55.300 0.174 0.000 0.982 77 M CB -0.137 32.606 32.600 0.239 0.000 1.445 77 M HN 0.040 nan 8.290 nan 0.000 0.495 78 R N 0.760 121.366 120.500 0.177 0.000 2.241 78 R HA -0.150 4.147 4.340 -0.072 0.000 0.224 78 R C 2.005 178.386 176.300 0.135 0.000 1.101 78 R CA 1.306 57.483 56.100 0.127 0.000 0.995 78 R CB -0.003 30.364 30.300 0.113 0.000 0.870 78 R HN 0.511 nan 8.270 nan 0.000 0.463 79 H N -2.364 116.735 119.070 0.048 0.000 2.639 79 H HA 0.124 4.638 4.556 -0.071 0.000 0.267 79 H C 0.465 175.820 175.328 0.045 0.000 0.958 79 H CA -0.229 55.843 56.048 0.040 0.000 1.221 79 H CB -0.543 29.238 29.762 0.032 0.000 1.446 79 H HN -0.144 nan 8.280 nan 0.000 0.512 80 V N 3.422 123.013 119.914 -0.539 0.000 2.681 80 V HA -0.137 3.940 4.120 -0.072 0.000 0.306 80 V C 0.673 176.703 176.094 -0.108 0.000 1.077 80 V CA 0.753 62.842 62.300 -0.352 0.000 1.224 80 V CB 0.476 32.157 31.823 -0.237 0.000 0.879 80 V HN 0.423 nan 8.190 nan 0.000 0.494 81 D N 4.121 124.488 120.400 -0.055 0.000 2.380 81 D HA 0.131 4.728 4.640 -0.072 0.000 0.230 81 D C 0.762 177.076 176.300 0.023 0.000 1.154 81 D CA -0.281 53.720 54.000 0.002 0.000 0.859 81 D CB 1.256 42.068 40.800 0.019 0.000 1.045 81 D HN 0.650 nan 8.370 nan 0.000 0.495 82 c N 2.948 121.569 118.600 0.035 0.000 2.432 82 c HA -0.107 4.420 4.570 -0.072 0.000 0.280 82 c C 2.408 176.560 174.090 0.103 0.000 1.353 82 c CA 0.296 56.661 56.329 0.061 0.000 1.766 82 c CB -0.546 41.994 42.510 0.049 0.000 1.924 82 c HN 0.684 nan 8.230 nan 0.000 0.509 83 Q N 1.549 121.404 119.800 0.092 0.000 2.084 83 Q HA -0.128 4.169 4.340 -0.072 0.000 0.202 83 Q C 2.234 178.316 176.000 0.136 0.000 0.978 83 Q CA 2.255 58.138 55.803 0.134 0.000 0.844 83 Q CB -0.379 28.415 28.738 0.093 0.000 0.898 83 Q HN 0.605 nan 8.270 nan 0.000 0.426 84 S N -0.798 114.951 115.700 0.082 0.000 2.368 84 S HA -0.124 4.303 4.470 -0.072 0.000 0.225 84 S C 1.930 176.568 174.600 0.064 0.000 1.030 84 S CA 1.222 59.455 58.200 0.054 0.000 0.999 84 S CB -0.417 62.803 63.200 0.033 0.000 0.844 84 S HN 0.268 nan 8.310 nan 0.000 0.459 85 V N 1.359 121.329 119.914 0.093 0.000 2.295 85 V HA -0.199 3.878 4.120 -0.072 0.000 0.246 85 V C 1.950 178.171 176.094 0.211 0.000 1.049 85 V CA 1.701 64.074 62.300 0.123 0.000 1.024 85 V CB -0.758 31.137 31.823 0.120 0.000 0.648 85 V HN 0.729 nan 8.190 nan 0.000 0.447 86 W N 1.243 122.568 121.300 0.042 0.000 2.338 86 W HA -0.216 4.397 4.660 -0.079 0.000 0.304 86 W C 2.113 178.664 176.519 0.052 0.000 1.212 86 W CA 1.890 59.251 57.345 0.026 0.000 1.264 86 W CB -0.204 29.228 29.460 -0.048 0.000 1.142 86 W HN 0.343 nan 8.180 nan 0.000 0.512 87 D N 0.690 121.002 120.400 -0.146 0.000 2.123 87 D HA -0.170 4.427 4.640 -0.072 0.000 0.196 87 D C 2.359 178.516 176.300 -0.237 0.000 0.992 87 D CA 2.161 56.004 54.000 -0.262 0.000 0.833 87 D CB -0.822 39.925 40.800 -0.088 0.000 0.954 87 D HN 0.202 nan 8.370 nan 0.000 0.455 88 A N 0.112 122.871 122.820 -0.102 0.000 1.930 88 A HA -0.148 4.129 4.320 -0.072 0.000 0.217 88 A C 2.067 179.634 177.584 -0.029 0.000 1.175 88 A CA 0.758 52.758 52.037 -0.060 0.000 0.627 88 A CB -0.805 18.189 19.000 -0.009 0.000 0.815 88 A HN 0.163 nan 8.150 nan 0.000 0.443 89 F N 0.789 120.642 119.950 -0.163 0.000 2.075 89 F HA -0.106 4.376 4.527 -0.075 0.000 0.297 89 F C 2.205 177.876 175.800 -0.215 0.000 1.113 89 F CA 1.772 59.722 58.000 -0.082 0.000 1.218 89 F CB -0.425 38.539 39.000 -0.059 0.000 0.984 89 F HN 0.128 nan 8.300 nan 0.000 0.472 90 K N -0.361 119.764 120.400 -0.457 0.000 2.044 90 K HA -0.198 4.079 4.320 -0.072 0.000 0.210 90 K C 2.281 178.529 176.600 -0.587 0.000 1.049 90 K CA 1.470 57.272 56.287 -0.809 0.000 0.927 90 K CB -1.128 30.767 32.500 -1.009 0.000 0.713 90 K HN 0.439 nan 8.250 nan 0.000 0.443 91 G N 0.811 109.393 108.800 -0.364 0.000 2.485 91 G HA2 -0.275 3.642 3.960 -0.072 0.000 0.221 91 G HA3 -0.275 3.642 3.960 -0.072 0.000 0.221 91 G C 1.518 176.290 174.900 -0.214 0.000 1.115 91 G CA 1.057 46.004 45.100 -0.256 0.000 0.751 91 G HN 0.393 nan 8.290 nan 0.000 0.567 92 A N 0.309 123.019 122.820 -0.184 0.000 1.969 92 A HA 0.230 4.507 4.320 -0.072 0.000 0.218 92 A C 1.939 179.463 177.584 -0.100 0.000 1.169 92 A CA 1.674 53.551 52.037 -0.265 0.000 0.635 92 A CB -0.294 18.328 19.000 -0.631 0.000 0.810 92 A HN 0.925 nan 8.150 nan 0.000 0.445 93 F N -3.308 116.591 119.950 -0.085 0.000 2.856 93 F HA 0.480 4.968 4.527 -0.066 0.000 0.338 93 F C 0.008 175.822 175.800 0.024 0.000 1.005 93 F CA -1.164 56.847 58.000 0.018 0.000 1.155 93 F CB 0.283 39.398 39.000 0.191 0.000 1.010 93 F HN -0.181 nan 8.300 nan 0.000 0.587 94 I N 2.613 122.759 120.570 -0.707 0.000 2.648 94 I HA 0.073 4.200 4.170 -0.072 0.000 0.284 94 I C 1.200 177.203 176.117 -0.189 0.000 1.153 94 I CA 0.599 61.622 61.300 -0.461 0.000 1.426 94 I CB 0.325 38.010 38.000 -0.526 0.000 1.381 94 I HN 0.543 nan 8.210 nan 0.000 0.571 95 S N 2.778 118.418 115.700 -0.100 0.000 3.127 95 S HA -0.192 4.235 4.470 -0.072 0.000 0.281 95 S C 0.321 174.926 174.600 0.008 0.000 1.293 95 S CA 1.007 59.156 58.200 -0.085 0.000 1.156 95 S CB -1.032 62.089 63.200 -0.131 0.000 1.389 95 S HN 0.698 nan 8.310 nan 0.000 0.672 96 K N 1.022 121.482 120.400 0.101 0.000 2.203 96 K HA 0.386 4.663 4.320 -0.072 0.000 0.251 96 K C -0.057 176.734 176.600 0.318 0.000 0.944 96 K CA -0.854 55.576 56.287 0.239 0.000 0.829 96 K CB 0.755 33.346 32.500 0.152 0.000 1.125 96 K HN 0.234 nan 8.250 nan 0.000 0.430 97 H N 4.696 123.956 119.070 0.318 0.000 2.929 97 H HA 0.021 4.533 4.556 -0.073 0.000 0.317 97 H C -1.788 173.597 175.328 0.096 0.000 1.031 97 H CA -1.258 54.908 56.048 0.197 0.000 1.466 97 H CB 1.078 30.845 29.762 0.008 0.000 1.482 97 H HN 0.368 nan 8.280 nan 0.000 0.561 98 P HA -0.000 nan 4.420 nan 0.000 0.242 98 P C 0.473 177.708 177.300 -0.107 0.000 1.197 98 P CA 0.352 63.407 63.100 -0.074 0.000 0.765 98 P CB -0.082 31.464 31.700 -0.256 0.000 0.936 99 c N -0.649 118.061 118.600 0.183 0.000 2.778 99 c HA 0.285 4.812 4.570 -0.072 0.000 0.294 99 c C 1.033 175.145 174.090 0.036 0.000 1.331 99 c CA 0.056 56.414 56.329 0.049 0.000 1.741 99 c CB -1.389 41.152 42.510 0.051 0.000 2.106 99 c HN 0.157 nan 8.230 nan 0.000 0.603 100 D N 0.677 121.130 120.400 0.087 0.000 2.819 100 D HA 0.229 4.826 4.640 -0.072 0.000 0.326 100 D C -0.026 176.306 176.300 0.054 0.000 1.408 100 D CA 0.038 54.054 54.000 0.027 0.000 0.811 100 D CB -0.012 40.782 40.800 -0.011 0.000 1.148 100 D HN 0.093 nan 8.370 nan 0.000 0.457 101 I N 1.414 122.023 120.570 0.065 0.000 2.440 101 I HA 0.314 4.441 4.170 -0.072 0.000 0.294 101 I C 1.093 177.261 176.117 0.084 0.000 0.995 101 I CA -0.262 61.088 61.300 0.084 0.000 1.306 101 I CB 1.109 39.186 38.000 0.129 0.000 1.407 101 I HN 0.073 nan 8.210 nan 0.000 0.501 102 T N 0.800 115.400 114.554 0.077 0.000 2.916 102 T HA 0.413 4.720 4.350 -0.072 0.000 0.292 102 T C 0.723 175.499 174.700 0.126 0.000 1.064 102 T CA -0.726 61.423 62.100 0.082 0.000 1.011 102 T CB 2.170 71.065 68.868 0.044 0.000 1.152 102 T HN 0.559 nan 8.240 nan 0.000 0.510 103 E N 0.359 120.631 120.200 0.120 0.000 2.153 103 E HA -0.164 4.143 4.350 -0.072 0.000 0.194 103 E C 1.662 178.334 176.600 0.120 0.000 0.988 103 E CA 1.270 57.757 56.400 0.145 0.000 0.811 103 E CB -0.048 29.701 29.700 0.082 0.000 0.746 103 E HN 0.734 nan 8.360 nan 0.000 0.466 104 E N 1.061 121.300 120.200 0.065 0.000 2.118 104 E HA -0.191 4.116 4.350 -0.072 0.000 0.195 104 E C 1.670 178.277 176.600 0.013 0.000 0.992 104 E CA 1.125 57.546 56.400 0.035 0.000 0.804 104 E CB -0.047 29.664 29.700 0.018 0.000 0.741 104 E HN 0.198 nan 8.360 nan 0.000 0.458 105 D N -0.473 119.917 120.400 -0.016 0.000 2.149 105 D HA -0.172 4.425 4.640 -0.072 0.000 0.198 105 D C 1.115 177.297 176.300 -0.198 0.000 0.990 105 D CA 1.145 55.068 54.000 -0.129 0.000 0.839 105 D CB -0.100 40.577 40.800 -0.205 0.000 0.948 105 D HN 0.377 nan 8.370 nan 0.000 0.460 106 Y N 0.601 120.919 120.300 0.031 0.000 2.466 106 Y HA 0.026 4.550 4.550 -0.043 0.000 0.272 106 Y C 2.217 178.093 175.900 -0.040 0.000 1.169 106 Y CA -0.200 57.898 58.100 -0.004 0.000 1.285 106 Y CB 0.387 38.841 38.460 -0.010 0.000 1.078 106 Y HN -0.176 nan 8.280 nan 0.000 0.523 107 Q N 0.225 120.073 119.800 0.081 0.000 2.084 107 Q HA -0.114 4.183 4.340 -0.072 0.000 0.202 107 Q C -0.609 175.404 176.000 0.020 0.000 0.978 107 Q CA 1.329 57.155 55.803 0.039 0.000 0.844 107 Q CB -1.745 27.007 28.738 0.022 0.000 0.898 107 Q HN 0.399 nan 8.270 nan 0.000 0.426 108 P HA -0.147 nan 4.420 nan 0.000 0.215 108 P C 1.610 178.913 177.300 0.005 0.000 1.153 108 P CA 0.816 63.915 63.100 -0.001 0.000 0.853 108 P CB -0.120 31.569 31.700 -0.018 0.000 0.788 109 L N -1.684 119.549 121.223 0.017 0.000 2.046 109 L HA -0.127 4.170 4.340 -0.072 0.000 0.208 109 L C 2.158 179.020 176.870 -0.014 0.000 1.077 109 L CA 2.046 56.889 54.840 0.005 0.000 0.747 109 L CB -1.207 40.853 42.059 0.002 0.000 0.896 109 L HN -0.132 nan 8.230 nan 0.000 0.432 110 M N -0.357 119.238 119.600 -0.008 0.000 2.108 110 M HA -0.248 4.189 4.480 -0.072 0.000 0.261 110 M C 2.284 178.573 176.300 -0.018 0.000 1.066 110 M CA 1.648 56.927 55.300 -0.034 0.000 1.107 110 M CB -1.262 31.320 32.600 -0.030 0.000 1.356 110 M HN 0.338 nan 8.290 nan 0.000 0.406 111 K N 0.458 120.856 120.400 -0.004 0.000 2.002 111 K HA -0.139 4.138 4.320 -0.072 0.000 0.209 111 K C 2.026 178.630 176.600 0.007 0.000 1.048 111 K CA 1.267 57.557 56.287 0.005 0.000 0.930 111 K CB -0.190 32.315 32.500 0.008 0.000 0.714 111 K HN 0.272 nan 8.250 nan 0.000 0.438 112 L N -0.091 121.134 121.223 0.003 0.000 2.191 112 L HA -0.094 4.203 4.340 -0.072 0.000 0.212 112 L C 2.196 179.058 176.870 -0.013 0.000 1.103 112 L CA 1.179 56.020 54.840 0.001 0.000 0.769 112 L CB -0.331 41.730 42.059 0.003 0.000 0.908 112 L HN 0.374 nan 8.230 nan 0.000 0.438 113 G N -1.252 107.535 108.800 -0.022 0.000 3.088 113 G HA2 -0.030 3.887 3.960 -0.072 0.000 0.212 113 G HA3 -0.030 3.887 3.960 -0.072 0.000 0.212 113 G C 0.537 175.421 174.900 -0.027 0.000 1.173 113 G CA -0.189 44.886 45.100 -0.041 0.000 0.779 113 G HN 0.157 nan 8.290 nan 0.000 0.540 114 T N 0.865 115.418 114.554 -0.001 0.000 2.800 114 T HA 0.200 4.507 4.350 -0.072 0.000 0.283 114 T C -0.071 174.648 174.700 0.031 0.000 0.999 114 T CA 0.846 62.957 62.100 0.017 0.000 1.176 114 T CB 0.578 69.465 68.868 0.032 0.000 0.973 114 T HN 0.497 nan 8.240 nan 0.000 0.519 115 Q N 2.532 122.350 119.800 0.029 0.000 2.281 115 Q HA 0.269 4.566 4.340 -0.072 0.000 0.263 115 Q C -1.234 174.787 176.000 0.034 0.000 0.989 115 Q CA -0.632 55.193 55.803 0.038 0.000 0.852 115 Q CB 1.463 30.215 28.738 0.025 0.000 1.337 115 Q HN 0.557 nan 8.270 nan 0.000 0.418 116 T N 2.861 117.429 114.554 0.024 0.000 2.814 116 T HA 0.397 4.704 4.350 -0.072 0.000 0.297 116 T C -0.152 174.531 174.700 -0.028 0.000 0.956 116 T CA -0.284 61.817 62.100 0.002 0.000 1.123 116 T CB 0.513 69.379 68.868 -0.003 0.000 0.902 116 T HN 0.442 nan 8.240 nan 0.000 0.528 117 V N 1.976 121.867 119.914 -0.038 0.000 2.604 117 V HA 0.613 4.690 4.120 -0.072 0.000 0.305 117 V C -2.839 173.188 176.094 -0.113 0.000 1.043 117 V CA -3.116 59.123 62.300 -0.101 0.000 0.888 117 V CB 1.169 33.002 31.823 0.017 0.000 0.995 117 V HN 0.507 nan 8.190 nan 0.000 0.429 118 P HA 0.128 nan 4.420 nan 0.000 0.259 118 P C 1.154 178.465 177.300 0.017 0.000 1.211 118 P CA 0.102 63.173 63.100 -0.049 0.000 0.810 118 P CB 0.135 31.839 31.700 0.007 0.000 0.815 119 c N 1.863 120.462 118.600 -0.001 0.000 2.419 119 c HA -0.093 4.434 4.570 -0.072 0.000 0.281 119 c C 1.677 175.772 174.090 0.009 0.000 1.336 119 c CA 0.743 57.060 56.329 -0.021 0.000 1.770 119 c CB -1.405 41.088 42.510 -0.028 0.000 1.929 119 c HN 0.543 nan 8.230 nan 0.000 0.509 120 N N 0.757 119.490 118.700 0.055 0.000 2.322 120 N HA 0.018 4.715 4.740 -0.072 0.000 0.194 120 N C 0.551 176.146 175.510 0.143 0.000 1.126 120 N CA 0.247 53.345 53.050 0.080 0.000 0.845 120 N CB -0.505 38.027 38.487 0.076 0.000 0.976 120 N HN 0.673 nan 8.380 nan 0.000 0.475 121 K N 0.597 121.115 120.400 0.196 0.000 2.792 121 K HA 0.372 4.649 4.320 -0.072 0.000 0.207 121 K C -0.360 176.428 176.600 0.313 0.000 1.103 121 K CA -0.272 56.180 56.287 0.275 0.000 1.048 121 K CB 0.934 33.661 32.500 0.379 0.000 0.777 121 K HN 0.084 nan 8.250 nan 0.000 0.468 122 I N 1.937 122.631 120.570 0.207 0.000 2.428 122 I HA 0.123 4.250 4.170 -0.072 0.000 0.289 122 I C -0.552 175.686 176.117 0.202 0.000 1.019 122 I CA -0.883 60.527 61.300 0.182 0.000 1.351 122 I CB 0.858 38.797 38.000 -0.101 0.000 1.412 122 I HN 0.015 nan 8.210 nan 0.000 0.513 123 L N 8.251 129.653 121.223 0.298 0.000 2.316 123 L HA 0.519 4.816 4.340 -0.072 0.000 0.280 123 L C -0.766 176.296 176.870 0.321 0.000 1.006 123 L CA -0.079 54.904 54.840 0.239 0.000 0.836 123 L CB 0.888 43.106 42.059 0.265 0.000 1.221 123 L HN 0.421 nan 8.230 nan 0.000 0.418 124 L N 4.875 126.195 121.223 0.162 0.000 2.416 124 L HA 0.646 4.943 4.340 -0.072 0.000 0.262 124 L C -0.609 176.272 176.870 0.019 0.000 1.093 124 L CA -0.629 54.259 54.840 0.081 0.000 0.801 124 L CB 1.271 43.344 42.059 0.022 0.000 1.191 124 L HN 0.705 nan 8.230 nan 0.000 0.459 125 W N -0.231 120.989 121.300 -0.132 0.000 3.066 125 W HA 0.613 5.325 4.660 0.086 0.000 0.330 125 W C -1.703 174.698 176.519 -0.196 0.000 1.253 125 W CA -0.862 56.361 57.345 -0.204 0.000 1.187 125 W CB 1.509 30.891 29.460 -0.131 0.000 1.434 125 W HN 0.398 nan 8.180 nan 0.000 0.572 126 S N 1.373 117.167 115.700 0.157 0.000 2.736 126 S HA 0.492 4.919 4.470 -0.072 0.000 0.285 126 S C -0.082 174.662 174.600 0.241 0.000 1.163 126 S CA -0.442 57.829 58.200 0.119 0.000 1.025 126 S CB 0.722 63.929 63.200 0.012 0.000 1.030 126 S HN 0.625 nan 8.310 nan 0.000 0.486 127 R N 1.490 122.188 120.500 0.331 0.000 3.875 127 R HA -0.170 4.127 4.340 -0.072 0.000 0.321 127 R C -0.253 176.093 176.300 0.077 0.000 1.196 127 R CA 1.195 57.395 56.100 0.166 0.000 0.868 127 R CB -2.115 28.225 30.300 0.067 0.000 1.333 127 R HN 0.608 nan 8.270 nan 0.000 0.522 128 I N -0.511 120.097 120.570 0.063 0.000 2.814 128 I HA 0.110 4.237 4.170 -0.072 0.000 0.329 128 I C 1.202 177.063 176.117 -0.426 0.000 1.451 128 I CA -0.411 60.821 61.300 -0.113 0.000 0.830 128 I CB 0.227 38.209 38.000 -0.030 0.000 1.945 128 I HN 0.205 nan 8.210 nan 0.000 0.572 129 K N -1.144 118.750 120.400 -0.844 0.000 2.155 129 K HA -0.046 4.231 4.320 -0.072 0.000 0.203 129 K C 0.788 176.772 176.600 -1.027 0.000 1.052 129 K CA 1.357 56.666 56.287 -1.630 0.000 0.948 129 K CB -0.021 31.149 32.500 -2.217 0.000 0.728 129 K HN 0.199 nan 8.250 nan 0.000 0.448 130 D N 1.717 121.810 120.400 -0.510 0.000 2.097 130 D HA -0.141 4.456 4.640 -0.072 0.000 0.195 130 D C 1.941 178.158 176.300 -0.138 0.000 0.989 130 D CA 0.861 54.719 54.000 -0.236 0.000 0.827 130 D CB -0.198 40.530 40.800 -0.120 0.000 0.966 130 D HN 0.142 nan 8.370 nan 0.000 0.456 131 L N 0.481 121.632 121.223 -0.120 0.000 2.046 131 L HA -0.166 4.131 4.340 -0.072 0.000 0.208 131 L C 2.220 179.126 176.870 0.060 0.000 1.077 131 L CA 1.292 56.137 54.840 0.008 0.000 0.747 131 L CB -0.307 41.767 42.059 0.025 0.000 0.896 131 L HN -0.023 nan 8.230 nan 0.000 0.432 132 A N -0.820 121.937 122.820 -0.105 0.000 1.908 132 A HA -0.283 3.994 4.320 -0.072 0.000 0.218 132 A C 1.878 179.551 177.584 0.149 0.000 1.181 132 A CA 1.890 53.925 52.037 -0.003 0.000 0.627 132 A CB -0.957 17.877 19.000 -0.277 0.000 0.818 132 A HN 0.637 nan 8.150 nan 0.000 0.445 133 H N -1.275 117.787 119.070 -0.014 0.000 2.363 133 H HA -0.062 4.432 4.556 -0.104 0.000 0.301 133 H C 2.405 177.768 175.328 0.059 0.000 1.074 133 H CA 1.153 57.215 56.048 0.022 0.000 1.354 133 H CB 0.012 29.754 29.762 -0.034 0.000 1.397 133 H HN 0.587 nan 8.280 nan 0.000 0.516 134 Q N 0.206 120.118 119.800 0.187 0.000 2.135 134 Q HA -0.176 4.121 4.340 -0.072 0.000 0.204 134 Q C 1.945 178.037 176.000 0.153 0.000 0.981 134 Q CA 1.605 57.490 55.803 0.136 0.000 0.856 134 Q CB -0.127 28.677 28.738 0.111 0.000 0.902 134 Q HN 0.460 nan 8.270 nan 0.000 0.425 135 F N 1.204 121.208 119.950 0.089 0.000 2.075 135 F HA -0.236 4.242 4.527 -0.081 0.000 0.297 135 F C 2.484 178.317 175.800 0.054 0.000 1.113 135 F CA 1.750 59.806 58.000 0.093 0.000 1.218 135 F CB -0.354 38.791 39.000 0.243 0.000 0.984 135 F HN 0.086 nan 8.300 nan 0.000 0.472 136 T N -1.923 112.541 114.554 -0.151 0.000 2.915 136 T HA -0.165 4.142 4.350 -0.072 0.000 0.269 136 T C 1.651 176.208 174.700 -0.237 0.000 1.071 136 T CA 1.343 63.246 62.100 -0.329 0.000 1.132 136 T CB -0.570 68.263 68.868 -0.058 0.000 0.878 136 T HN 0.489 nan 8.240 nan 0.000 0.479 137 Q N 0.460 120.199 119.800 -0.102 0.000 2.291 137 Q HA 0.034 4.331 4.340 -0.072 0.000 0.205 137 Q C 2.387 178.324 176.000 -0.104 0.000 0.970 137 Q CA 0.763 56.527 55.803 -0.065 0.000 0.876 137 Q CB -0.298 28.440 28.738 -0.001 0.000 0.935 137 Q HN 0.469 nan 8.270 nan 0.000 0.455 138 V N 1.224 121.040 119.914 -0.163 0.000 2.261 138 V HA -0.256 3.821 4.120 -0.072 0.000 0.246 138 V C 1.673 177.678 176.094 -0.148 0.000 1.047 138 V CA 2.259 64.469 62.300 -0.150 0.000 1.015 138 V CB -0.316 31.401 31.823 -0.177 0.000 0.642 138 V HN 0.584 nan 8.190 nan 0.000 0.446 139 Q N -1.578 118.099 119.800 -0.206 0.000 1.936 139 Q HA 0.279 4.576 4.340 -0.072 0.000 0.196 139 Q C 0.070 175.953 176.000 -0.194 0.000 0.792 139 Q CA -0.409 55.297 55.803 -0.161 0.000 0.972 139 Q CB 0.286 28.945 28.738 -0.133 0.000 1.235 139 Q HN 0.493 nan 8.270 nan 0.000 0.419 140 R N 0.909 121.244 120.500 -0.274 0.000 3.336 140 R HA -0.175 4.122 4.340 -0.072 0.000 0.260 140 R C -0.141 175.882 176.300 -0.462 0.000 1.032 140 R CA 0.914 56.792 56.100 -0.370 0.000 0.693 140 R CB -1.685 28.512 30.300 -0.172 0.000 1.134 140 R HN 0.383 nan 8.270 nan 0.000 0.433 141 D N -0.081 120.050 120.400 -0.450 0.000 2.178 141 D HA -0.036 4.561 4.640 -0.072 0.000 0.202 141 D C 0.895 177.027 176.300 -0.281 0.000 0.974 141 D CA 1.486 55.310 54.000 -0.293 0.000 0.841 141 D CB 0.205 40.854 40.800 -0.252 0.000 0.953 141 D HN 0.399 nan 8.370 nan 0.000 0.478 142 M N -1.287 118.046 119.600 -0.444 0.000 2.716 142 M HA 0.396 4.833 4.480 -0.072 0.000 0.278 142 M C -1.418 174.498 176.300 -0.640 0.000 1.281 142 M CA -0.749 54.359 55.300 -0.321 0.000 0.814 142 M CB 2.600 35.270 32.600 0.117 0.000 1.719 142 M HN -0.352 nan 8.290 nan 0.000 0.457 143 F N 0.022 120.113 119.950 0.235 0.000 2.539 143 F HA 0.540 5.016 4.527 -0.086 0.000 0.318 143 F C 0.457 176.516 175.800 0.432 0.000 1.135 143 F CA -0.764 57.412 58.000 0.293 0.000 0.915 143 F CB 1.939 41.111 39.000 0.287 0.000 1.176 143 F HN 0.512 nan 8.300 nan 0.000 0.440 144 T N -0.402 114.480 114.554 0.547 0.000 2.897 144 T HA 0.323 4.630 4.350 -0.072 0.000 0.278 144 T C 0.821 175.645 174.700 0.208 0.000 0.981 144 T CA -0.697 61.721 62.100 0.530 0.000 0.973 144 T CB 1.127 70.352 68.868 0.594 0.000 1.092 144 T HN 0.518 nan 8.240 nan 0.000 0.543 145 L N 0.456 121.556 121.223 -0.205 0.000 2.191 145 L HA 0.071 4.368 4.340 -0.072 0.000 0.212 145 L C 2.097 178.937 176.870 -0.051 0.000 1.103 145 L CA 1.818 56.246 54.840 -0.686 0.000 0.769 145 L CB -1.366 40.382 42.059 -0.519 0.000 0.908 145 L HN 0.756 nan 8.230 nan 0.000 0.438 146 E N -0.512 119.824 120.200 0.228 0.000 2.478 146 E HA -0.089 4.218 4.350 -0.072 0.000 0.198 146 E C 1.382 178.140 176.600 0.264 0.000 1.046 146 E CA 0.550 57.113 56.400 0.271 0.000 0.870 146 E CB -0.210 29.611 29.700 0.201 0.000 0.818 146 E HN 0.502 nan 8.360 nan 0.000 0.527 147 D N 0.010 120.560 120.400 0.250 0.000 2.349 147 D HA -0.023 4.574 4.640 -0.072 0.000 0.215 147 D C 0.500 176.943 176.300 0.239 0.000 1.016 147 D CA 0.495 54.676 54.000 0.301 0.000 0.870 147 D CB 0.161 41.214 40.800 0.423 0.000 0.917 147 D HN 0.222 nan 8.370 nan 0.000 0.524 148 T N -1.459 113.160 114.554 0.108 0.000 2.918 148 T HA 0.196 4.503 4.350 -0.072 0.000 0.283 148 T C 1.327 175.811 174.700 -0.359 0.000 1.001 148 T CA -0.820 61.251 62.100 -0.048 0.000 1.041 148 T CB 2.050 70.892 68.868 -0.043 0.000 1.028 148 T HN -0.194 nan 8.240 nan 0.000 0.511 149 L N 1.738 122.504 121.223 -0.761 0.000 1.990 149 L HA -0.024 4.273 4.340 -0.072 0.000 0.213 149 L C 2.257 178.921 176.870 -0.344 0.000 1.072 149 L CA 1.711 55.926 54.840 -1.041 0.000 0.755 149 L CB -1.156 40.490 42.059 -0.688 0.000 0.889 149 L HN 0.841 nan 8.230 nan 0.000 0.432 150 L N -0.966 120.152 121.223 -0.175 0.000 2.056 150 L HA -0.081 4.216 4.340 -0.072 0.000 0.207 150 L C 2.541 179.476 176.870 0.109 0.000 1.078 150 L CA 1.165 55.992 54.840 -0.020 0.000 0.749 150 L CB -1.358 40.661 42.059 -0.068 0.000 0.901 150 L HN 0.474 nan 8.230 nan 0.000 0.433 151 G N -1.033 107.827 108.800 0.101 0.000 2.418 151 G HA2 -0.348 3.569 3.960 -0.072 0.000 0.217 151 G HA3 -0.348 3.569 3.960 -0.072 0.000 0.217 151 G C 1.515 176.627 174.900 0.353 0.000 1.158 151 G CA 0.740 46.029 45.100 0.314 0.000 0.771 151 G HN 0.345 nan 8.290 nan 0.000 0.545 152 Y N 1.019 121.371 120.300 0.088 0.000 2.181 152 Y HA -0.038 4.463 4.550 -0.082 0.000 0.288 152 Y C 2.648 178.604 175.900 0.094 0.000 1.146 152 Y CA 1.271 59.429 58.100 0.097 0.000 1.164 152 Y CB -0.128 38.370 38.460 0.065 0.000 0.982 152 Y HN 0.095 nan 8.280 nan 0.000 0.515 153 L N -0.544 120.760 121.223 0.135 0.000 2.042 153 L HA -0.260 4.037 4.340 -0.072 0.000 0.210 153 L C 2.530 179.390 176.870 -0.017 0.000 1.076 153 L CA 1.521 56.384 54.840 0.039 0.000 0.749 153 L CB -0.799 41.320 42.059 0.101 0.000 0.893 153 L HN 0.361 nan 8.230 nan 0.000 0.432 154 A N -1.788 121.066 122.820 0.057 0.000 2.220 154 A HA -0.033 4.244 4.320 -0.072 0.000 0.211 154 A C 0.609 178.486 177.584 0.488 0.000 1.176 154 A CA -0.203 51.890 52.037 0.093 0.000 0.834 154 A CB -0.230 18.517 19.000 -0.421 0.000 0.868 154 A HN 0.261 nan 8.150 nan 0.000 0.488 155 D N 1.241 121.916 120.400 0.459 0.000 2.531 155 D HA 0.102 4.699 4.640 -0.072 0.000 0.239 155 D C -0.077 176.397 176.300 0.290 0.000 1.144 155 D CA 1.125 55.387 54.000 0.436 0.000 0.869 155 D CB 0.117 41.061 40.800 0.241 0.000 1.160 155 D HN 0.248 nan 8.370 nan 0.000 0.484 156 D N 1.088 121.660 120.400 0.286 0.000 3.046 156 D HA -0.200 4.397 4.640 -0.072 0.000 0.210 156 D C -0.187 176.252 176.300 0.231 0.000 1.124 156 D CA 0.656 54.772 54.000 0.194 0.000 0.986 156 D CB -1.223 39.648 40.800 0.118 0.000 1.118 156 D HN 0.388 nan 8.370 nan 0.000 0.416 157 L N -0.199 121.243 121.223 0.365 0.000 2.352 157 L HA 0.591 4.888 4.340 -0.072 0.000 0.269 157 L C 0.714 177.832 176.870 0.413 0.000 1.034 157 L CA -0.320 54.774 54.840 0.424 0.000 0.806 157 L CB 1.915 44.314 42.059 0.566 0.000 1.244 157 L HN -0.222 nan 8.230 nan 0.000 0.447 158 T N 0.250 114.958 114.554 0.256 0.000 2.876 158 T HA 0.637 4.944 4.350 -0.072 0.000 0.289 158 T C -1.455 173.147 174.700 -0.163 0.000 1.014 158 T CA -0.465 61.602 62.100 -0.055 0.000 0.986 158 T CB 1.409 70.232 68.868 -0.075 0.000 1.021 158 T HN 0.637 nan 8.240 nan 0.000 0.458 159 W N 1.001 121.957 121.300 -0.573 0.000 3.248 159 W HA 0.687 5.287 4.660 -0.099 0.000 0.311 159 W C -1.306 174.800 176.519 -0.689 0.000 1.258 159 W CA -1.252 55.528 57.345 -0.941 0.000 1.191 159 W CB 0.182 28.570 29.460 -1.787 0.000 1.389 159 W HN 1.000 nan 8.180 nan 0.000 0.561 160 c N 1.015 119.382 118.600 -0.388 0.000 3.303 160 c HA 0.989 5.516 4.570 -0.072 0.000 0.340 160 c C 0.299 174.499 174.090 0.183 0.000 1.274 160 c CA 0.023 56.252 56.329 -0.167 0.000 1.234 160 c CB 1.361 43.740 42.510 -0.218 0.000 1.532 160 c HN 1.553 nan 8.230 nan 0.000 0.483 161 G N 0.051 109.070 108.800 0.365 0.000 3.119 161 G HA2 0.820 4.737 3.960 -0.072 0.000 0.206 161 G HA3 0.820 4.737 3.960 -0.072 0.000 0.206 161 G C -1.273 173.720 174.900 0.156 0.000 1.313 161 G CA -0.533 44.726 45.100 0.265 0.000 1.010 161 G HN 0.964 nan 8.290 nan 0.000 0.578 162 E N -1.032 119.239 120.200 0.118 0.000 2.317 162 E HA 0.327 4.635 4.350 -0.072 0.000 0.270 162 E C -1.613 175.067 176.600 0.133 0.000 0.885 162 E CA -0.759 55.709 56.400 0.113 0.000 0.760 162 E CB 2.859 32.610 29.700 0.084 0.000 1.227 162 E HN 0.258 nan 8.360 nan 0.000 0.434 163 F N 2.525 122.482 119.950 0.013 0.000 2.529 163 F HA 0.020 4.503 4.527 -0.073 0.000 0.365 163 F C 0.717 176.541 175.800 0.041 0.000 1.102 163 F CA 0.392 58.426 58.000 0.057 0.000 1.271 163 F CB 0.196 39.277 39.000 0.136 0.000 1.120 163 F HN 0.532 nan 8.300 nan 0.000 0.579 164 D N 2.601 122.550 120.400 -0.751 0.000 2.983 164 D HA -0.236 4.361 4.640 -0.072 0.000 0.225 164 D C -0.277 175.872 176.300 -0.251 0.000 1.174 164 D CA 1.471 55.097 54.000 -0.623 0.000 0.831 164 D CB -1.227 39.139 40.800 -0.723 0.000 1.104 164 D HN 0.599 nan 8.370 nan 0.000 0.421 165 T N -1.785 112.678 114.554 -0.153 0.000 2.900 165 T HA 0.451 4.758 4.350 -0.072 0.000 0.303 165 T C 0.661 175.321 174.700 -0.067 0.000 1.142 165 T CA 0.076 62.127 62.100 -0.081 0.000 1.007 165 T CB 1.439 70.287 68.868 -0.033 0.000 1.156 165 T HN -0.126 nan 8.240 nan 0.000 0.490 166 S N 1.731 117.399 115.700 -0.052 0.000 2.660 166 S HA 0.312 4.739 4.470 -0.072 0.000 0.227 166 S C 0.340 174.929 174.600 -0.018 0.000 0.948 166 S CA -0.377 57.790 58.200 -0.056 0.000 0.948 166 S CB -0.357 62.808 63.200 -0.058 0.000 0.779 166 S HN 0.506 nan 8.310 nan 0.000 0.487 167 K N 1.382 121.789 120.400 0.011 0.000 2.249 167 K HA 0.412 4.689 4.320 -0.072 0.000 0.280 167 K C -0.278 176.358 176.600 0.059 0.000 1.033 167 K CA -0.392 55.928 56.287 0.054 0.000 0.946 167 K CB 0.888 33.426 32.500 0.064 0.000 1.005 167 K HN 0.295 nan 8.250 nan 0.000 0.469 168 I N 2.444 123.056 120.570 0.071 0.000 2.575 168 I HA -0.048 4.079 4.170 -0.072 0.000 0.285 168 I C 0.535 176.575 176.117 -0.127 0.000 1.085 168 I CA -0.246 61.041 61.300 -0.020 0.000 1.403 168 I CB 0.496 38.413 38.000 -0.138 0.000 1.409 168 I HN 0.521 nan 8.210 nan 0.000 0.557 169 N N 5.750 124.377 118.700 -0.122 0.000 2.469 169 N HA 0.117 4.814 4.740 -0.072 0.000 0.239 169 N C -0.087 175.339 175.510 -0.140 0.000 1.053 169 N CA 0.040 53.059 53.050 -0.053 0.000 0.937 169 N CB 0.338 38.862 38.487 0.062 0.000 1.163 169 N HN 0.384 nan 8.380 nan 0.000 0.509 170 Y N 0.977 121.325 120.300 0.080 0.000 2.490 170 Y HA 0.118 4.625 4.550 -0.072 0.000 0.281 170 Y C 1.791 177.721 175.900 0.052 0.000 1.174 170 Y CA 0.065 58.203 58.100 0.063 0.000 1.295 170 Y CB 0.625 39.124 38.460 0.065 0.000 1.062 170 Y HN 0.459 nan 8.280 nan 0.000 0.522 171 Q N -0.043 119.853 119.800 0.161 0.000 2.200 171 Q HA 0.118 4.415 4.340 -0.072 0.000 0.197 171 Q C 0.657 176.714 176.000 0.095 0.000 0.953 171 Q CA 0.942 56.811 55.803 0.109 0.000 0.851 171 Q CB 0.367 29.145 28.738 0.067 0.000 0.938 171 Q HN 0.372 nan 8.270 nan 0.000 0.488 172 S N -1.535 114.237 115.700 0.119 0.000 2.565 172 S HA 0.619 5.046 4.470 -0.072 0.000 0.269 172 S C -0.913 173.821 174.600 0.224 0.000 1.153 172 S CA -0.974 57.323 58.200 0.161 0.000 0.835 172 S CB 1.601 64.909 63.200 0.181 0.000 1.122 172 S HN 0.165 nan 8.310 nan 0.000 0.462 173 c N 1.609 120.287 118.600 0.131 0.000 2.898 173 c HA 0.765 5.292 4.570 -0.072 0.000 0.304 173 c C -2.747 171.234 174.090 -0.182 0.000 1.237 173 c CA -1.356 54.923 56.329 -0.083 0.000 1.529 173 c CB 1.692 44.088 42.510 -0.191 0.000 2.021 173 c HN 0.766 nan 8.230 nan 0.000 0.474 174 P HA 0.109 nan 4.420 nan 0.000 0.264 174 P C -0.951 176.241 177.300 -0.179 0.000 1.193 174 P CA 0.451 63.248 63.100 -0.504 0.000 0.763 174 P CB 0.329 31.540 31.700 -0.816 0.000 0.810 175 D N 1.962 122.341 120.400 -0.035 0.000 2.308 175 D HA 0.046 4.644 4.640 -0.072 0.000 0.251 175 D C 0.753 177.092 176.300 0.066 0.000 1.127 175 D CA -0.313 53.710 54.000 0.039 0.000 0.876 175 D CB 0.397 41.243 40.800 0.076 0.000 1.176 175 D HN 0.355 nan 8.370 nan 0.000 0.446 176 W N 4.648 125.905 121.300 -0.071 0.000 2.325 176 W HA -0.164 4.468 4.660 -0.048 0.000 0.299 176 W C 1.973 178.470 176.519 -0.037 0.000 1.215 176 W CA 1.165 58.474 57.345 -0.060 0.000 1.244 176 W CB 0.123 29.554 29.460 -0.048 0.000 1.140 176 W HN 0.461 nan 8.180 nan 0.000 0.523 177 R N 0.071 120.689 120.500 0.197 0.000 2.057 177 R HA -0.049 4.248 4.340 -0.072 0.000 0.224 177 R C 2.168 178.438 176.300 -0.051 0.000 1.136 177 R CA 1.522 57.649 56.100 0.045 0.000 0.968 177 R CB -0.224 30.199 30.300 0.205 0.000 0.863 177 R HN 0.092 nan 8.270 nan 0.000 0.433 178 K N -0.398 120.011 120.400 0.015 0.000 2.186 178 K HA -0.011 4.266 4.320 -0.072 0.000 0.202 178 K C 1.087 177.698 176.600 0.018 0.000 1.052 178 K CA 1.105 57.404 56.287 0.020 0.000 0.965 178 K CB 0.243 32.777 32.500 0.057 0.000 0.746 178 K HN 0.179 nan 8.250 nan 0.000 0.457 179 D N -0.573 119.832 120.400 0.008 0.000 3.012 179 D HA 0.079 4.676 4.640 -0.072 0.000 0.284 179 D C 0.563 176.825 176.300 -0.063 0.000 1.259 179 D CA 0.715 54.740 54.000 0.041 0.000 1.036 179 D CB 0.416 41.266 40.800 0.084 0.000 1.167 179 D HN 0.283 nan 8.370 nan 0.000 0.429 180 c N -0.297 118.206 118.600 -0.161 0.000 3.247 180 c HA 0.506 5.033 4.570 -0.072 0.000 0.375 180 c C 1.338 175.265 174.090 -0.273 0.000 1.102 180 c CA -0.451 55.750 56.329 -0.213 0.000 1.227 180 c CB 0.994 43.403 42.510 -0.167 0.000 1.586 180 c HN 0.256 nan 8.230 nan 0.000 0.544 181 S N 0.603 116.077 115.700 -0.376 0.000 2.470 181 S HA -0.038 4.389 4.470 -0.072 0.000 0.225 181 S C 0.555 175.144 174.600 -0.019 0.000 1.006 181 S CA 0.734 58.708 58.200 -0.378 0.000 0.934 181 S CB -0.486 62.366 63.200 -0.580 0.000 0.778 181 S HN 0.830 nan 8.310 nan 0.000 0.517 182 N N 4.087 122.755 118.700 -0.055 0.000 3.091 182 N HA 0.136 4.833 4.740 -0.072 0.000 0.301 182 N C -0.423 175.088 175.510 0.002 0.000 1.325 182 N CA -0.027 53.028 53.050 0.009 0.000 1.143 182 N CB -0.362 38.122 38.487 -0.006 0.000 1.450 182 N HN 0.736 nan 8.380 nan 0.000 0.542 183 N N -0.796 117.900 118.700 -0.006 0.000 2.482 183 N HA 0.323 5.020 4.740 -0.072 0.000 0.279 183 N C -2.270 173.228 175.510 -0.021 0.000 1.182 183 N CA -1.407 51.595 53.050 -0.079 0.000 0.969 183 N CB 1.766 40.147 38.487 -0.177 0.000 1.201 183 N HN -0.252 nan 8.380 nan 0.000 0.523 184 P HA -0.125 nan 4.420 nan 0.000 0.216 184 P C 1.585 178.823 177.300 -0.103 0.000 1.153 184 P CA 0.894 64.014 63.100 0.034 0.000 0.858 184 P CB 0.258 31.843 31.700 -0.190 0.000 0.789 185 V N -0.674 118.911 119.914 -0.548 0.000 2.323 185 V HA -0.174 3.903 4.120 -0.072 0.000 0.244 185 V C 2.374 178.472 176.094 0.007 0.000 1.041 185 V CA 2.205 64.125 62.300 -0.632 0.000 1.025 185 V CB -1.405 29.982 31.823 -0.726 0.000 0.656 185 V HN 0.124 nan 8.190 nan 0.000 0.451 186 S N 0.057 115.794 115.700 0.062 0.000 2.370 186 S HA -0.173 4.254 4.470 -0.072 0.000 0.226 186 S C 1.991 176.711 174.600 0.200 0.000 1.033 186 S CA 1.569 59.881 58.200 0.186 0.000 1.011 186 S CB -0.231 63.133 63.200 0.274 0.000 0.852 186 S HN 0.369 nan 8.310 nan 0.000 0.457 187 V N 1.182 121.209 119.914 0.189 0.000 2.453 187 V HA -0.109 3.968 4.120 -0.072 0.000 0.247 187 V C 1.808 177.950 176.094 0.081 0.000 1.048 187 V CA 1.559 63.975 62.300 0.195 0.000 1.049 187 V CB -0.722 31.270 31.823 0.282 0.000 0.672 187 V HN 0.515 nan 8.190 nan 0.000 0.457 188 F N 0.097 119.931 119.950 -0.192 0.000 2.069 188 F HA -0.235 4.238 4.527 -0.091 0.000 0.298 188 F C 2.027 177.570 175.800 -0.428 0.000 1.113 188 F CA 1.936 59.523 58.000 -0.689 0.000 1.214 188 F CB -0.403 38.199 39.000 -0.662 0.000 0.978 188 F HN 0.162 nan 8.300 nan 0.000 0.474 189 W N 0.915 122.223 121.300 0.013 0.000 2.388 189 W HA -0.089 4.473 4.660 -0.164 0.000 0.294 189 W C 2.639 179.057 176.519 -0.169 0.000 1.212 189 W CA 1.262 58.556 57.345 -0.084 0.000 1.271 189 W CB -0.394 29.103 29.460 0.062 0.000 1.126 189 W HN -0.039 nan 8.180 nan 0.000 0.535 190 K N -0.016 120.438 120.400 0.090 0.000 2.057 190 K HA -0.155 4.122 4.320 -0.072 0.000 0.207 190 K C 1.777 178.353 176.600 -0.039 0.000 1.049 190 K CA 1.988 58.299 56.287 0.040 0.000 0.931 190 K CB -0.339 32.200 32.500 0.066 0.000 0.714 190 K HN -0.010 nan 8.250 nan 0.000 0.440 191 T N 1.078 115.552 114.554 -0.133 0.000 2.674 191 T HA -0.130 4.177 4.350 -0.072 0.000 0.265 191 T C 1.902 176.468 174.700 -0.225 0.000 1.039 191 T CA 1.723 63.721 62.100 -0.169 0.000 1.150 191 T CB -0.376 68.365 68.868 -0.212 0.000 0.864 191 T HN 0.289 nan 8.240 nan 0.000 0.427 192 V N 0.352 120.009 119.914 -0.429 0.000 2.515 192 V HA -0.075 4.002 4.120 -0.072 0.000 0.250 192 V C 2.348 178.385 176.094 -0.095 0.000 1.058 192 V CA 1.756 63.832 62.300 -0.375 0.000 1.064 192 V CB -1.118 30.271 31.823 -0.724 0.000 0.675 192 V HN 0.326 nan 8.190 nan 0.000 0.461 193 S N 0.094 115.782 115.700 -0.019 0.000 2.387 193 S HA -0.088 4.340 4.470 -0.072 0.000 0.226 193 S C 2.053 176.719 174.600 0.110 0.000 1.026 193 S CA 1.624 59.883 58.200 0.098 0.000 0.972 193 S CB -0.478 62.772 63.200 0.084 0.000 0.814 193 S HN 0.678 nan 8.310 nan 0.000 0.477 194 R N 1.341 121.868 120.500 0.044 0.000 2.080 194 R HA -0.063 4.235 4.340 -0.072 0.000 0.236 194 R C 2.404 178.734 176.300 0.049 0.000 1.137 194 R CA 1.396 57.519 56.100 0.038 0.000 0.943 194 R CB -0.137 30.171 30.300 0.013 0.000 0.846 194 R HN 0.297 nan 8.270 nan 0.000 0.431 195 R N -0.793 119.731 120.500 0.041 0.000 2.096 195 R HA -0.149 4.148 4.340 -0.072 0.000 0.235 195 R C 2.220 178.588 176.300 0.114 0.000 1.127 195 R CA 1.520 57.650 56.100 0.049 0.000 0.968 195 R CB -0.435 29.875 30.300 0.017 0.000 0.861 195 R HN 0.222 nan 8.270 nan 0.000 0.440 196 F N 1.458 121.400 119.950 -0.013 0.000 2.102 196 F HA -0.135 4.412 4.527 0.033 0.000 0.298 196 F C 2.323 178.139 175.800 0.027 0.000 1.105 196 F CA 1.291 59.301 58.000 0.018 0.000 1.239 196 F CB -0.519 38.506 39.000 0.042 0.000 0.991 196 F HN -0.018 nan 8.300 nan 0.000 0.474 197 A N -0.059 122.807 122.820 0.076 0.000 1.908 197 A HA -0.223 4.054 4.320 -0.072 0.000 0.218 197 A C 2.090 179.637 177.584 -0.061 0.000 1.181 197 A CA 1.883 53.905 52.037 -0.026 0.000 0.627 197 A CB -0.925 18.095 19.000 0.032 0.000 0.818 197 A HN 0.550 nan 8.150 nan 0.000 0.445 198 E N -0.470 119.715 120.200 -0.026 0.000 2.265 198 E HA -0.061 4.246 4.350 -0.072 0.000 0.196 198 E C 1.925 178.496 176.600 -0.050 0.000 0.996 198 E CA 0.732 57.115 56.400 -0.028 0.000 0.832 198 E CB -0.195 29.501 29.700 -0.007 0.000 0.756 198 E HN 0.646 nan 8.360 nan 0.000 0.491 199 A N 1.051 123.820 122.820 -0.084 0.000 2.178 199 A HA 0.320 4.597 4.320 -0.072 0.000 0.211 199 A C 1.197 178.705 177.584 -0.127 0.000 1.157 199 A CA 0.285 52.265 52.037 -0.095 0.000 0.780 199 A CB 0.107 19.051 19.000 -0.093 0.000 0.828 199 A HN 0.201 nan 8.150 nan 0.000 0.476 200 A N -0.397 122.327 122.820 -0.160 0.000 2.407 200 A HA 0.481 4.758 4.320 -0.072 0.000 0.248 200 A C 0.445 177.984 177.584 -0.075 0.000 1.082 200 A CA 0.335 52.287 52.037 -0.142 0.000 0.785 200 A CB -0.456 18.453 19.000 -0.153 0.000 1.020 200 A HN 1.439 nan 8.150 nan 0.000 0.489 201 c N 0.375 118.944 118.600 -0.051 0.000 3.291 201 c HA 0.846 5.373 4.570 -0.072 0.000 0.316 201 c C 0.007 174.087 174.090 -0.017 0.000 1.391 201 c CA -0.038 56.273 56.329 -0.029 0.000 1.394 201 c CB 0.790 43.289 42.510 -0.018 0.000 1.744 201 c HN 1.079 nan 8.230 nan 0.000 0.461 202 D N 0.298 120.690 120.400 -0.013 0.000 3.955 202 D HA -0.209 4.388 4.640 -0.072 0.000 0.142 202 D C -0.201 176.082 176.300 -0.028 0.000 0.877 202 D CA 1.682 55.678 54.000 -0.007 0.000 1.100 202 D CB -1.430 39.380 40.800 0.016 0.000 0.533 202 D HN 0.968 nan 8.370 nan 0.000 0.546 203 V N 1.286 121.185 119.914 -0.026 0.000 2.383 203 V HA 0.491 4.568 4.120 -0.072 0.000 0.275 203 V C 0.382 176.397 176.094 -0.131 0.000 1.036 203 V CA -0.610 61.624 62.300 -0.109 0.000 0.889 203 V CB 1.573 33.327 31.823 -0.116 0.000 0.985 203 V HN 0.316 nan 8.190 nan 0.000 0.459 204 V N 4.836 124.630 119.914 -0.200 0.000 2.513 204 V HA 0.477 4.554 4.120 -0.072 0.000 0.299 204 V C -0.511 175.389 176.094 -0.323 0.000 1.035 204 V CA -0.708 61.507 62.300 -0.142 0.000 0.889 204 V CB 1.672 33.449 31.823 -0.076 0.000 0.988 204 V HN 0.919 nan 8.190 nan 0.000 0.440 205 H N 1.781 120.730 119.070 -0.202 0.000 2.499 205 H HA 0.761 5.270 4.556 -0.077 0.000 0.340 205 H C -0.579 174.524 175.328 -0.376 0.000 1.148 205 H CA -0.500 55.286 56.048 -0.437 0.000 1.215 205 H CB 2.013 31.314 29.762 -0.768 0.000 1.529 205 H HN 0.466 nan 8.280 nan 0.000 0.510 206 V N 4.017 123.719 119.914 -0.353 0.000 2.623 206 V HA 0.345 4.422 4.120 -0.072 0.000 0.304 206 V C -0.953 174.954 176.094 -0.312 0.000 1.054 206 V CA -0.691 61.402 62.300 -0.346 0.000 0.882 206 V CB 1.420 32.917 31.823 -0.542 0.000 1.002 206 V HN 0.738 nan 8.190 nan 0.000 0.424 207 M N 7.202 126.696 119.600 -0.177 0.000 2.144 207 M HA 0.528 4.965 4.480 -0.072 0.000 0.356 207 M C -1.071 175.203 176.300 -0.044 0.000 1.217 207 M CA -0.160 55.112 55.300 -0.047 0.000 1.087 207 M CB 1.210 33.832 32.600 0.038 0.000 1.609 207 M HN 0.466 nan 8.290 nan 0.000 0.467 208 L N 1.821 123.031 121.223 -0.021 0.000 2.342 208 L HA 0.442 4.739 4.340 -0.072 0.000 0.271 208 L C -0.342 176.536 176.870 0.013 0.000 1.008 208 L CA -0.972 53.867 54.840 -0.001 0.000 0.818 208 L CB 1.896 43.971 42.059 0.027 0.000 1.296 208 L HN 0.502 nan 8.230 nan 0.000 0.427 209 D N 1.312 121.723 120.400 0.018 0.000 2.393 209 D HA 0.171 4.768 4.640 -0.072 0.000 0.232 209 D C 1.007 177.295 176.300 -0.019 0.000 1.192 209 D CA -0.093 53.907 54.000 -0.001 0.000 0.882 209 D CB 1.723 42.526 40.800 0.005 0.000 1.038 209 D HN 0.653 nan 8.370 nan 0.000 0.499 210 G N 2.089 110.857 108.800 -0.054 0.000 2.848 210 G HA2 -0.151 3.766 3.960 -0.072 0.000 0.208 210 G HA3 -0.151 3.766 3.960 -0.072 0.000 0.208 210 G C 1.289 176.114 174.900 -0.125 0.000 1.152 210 G CA 0.647 45.675 45.100 -0.120 0.000 0.789 210 G HN 0.500 nan 8.290 nan 0.000 0.531 211 S N -0.282 115.374 115.700 -0.074 0.000 2.501 211 S HA 0.238 4.665 4.470 -0.072 0.000 0.220 211 S C 1.208 175.788 174.600 -0.034 0.000 0.997 211 S CA -0.396 57.773 58.200 -0.052 0.000 0.919 211 S CB 0.319 63.501 63.200 -0.030 0.000 0.778 211 S HN 0.125 nan 8.310 nan 0.000 0.523 212 R N 1.890 122.374 120.500 -0.027 0.000 2.694 212 R HA 0.232 4.529 4.340 -0.072 0.000 0.268 212 R C 1.613 177.904 176.300 -0.016 0.000 1.061 212 R CA 0.422 56.512 56.100 -0.017 0.000 1.133 212 R CB 0.448 30.742 30.300 -0.010 0.000 1.020 212 R HN 0.386 nan 8.270 nan 0.000 0.475 213 S N 1.586 117.278 115.700 -0.013 0.000 2.368 213 S HA -0.109 4.318 4.470 -0.072 0.000 0.225 213 S C 0.233 174.829 174.600 -0.007 0.000 1.030 213 S CA 1.331 59.524 58.200 -0.010 0.000 0.999 213 S CB 0.241 63.435 63.200 -0.009 0.000 0.844 213 S HN 0.434 nan 8.310 nan 0.000 0.459 214 K N 1.083 121.476 120.400 -0.012 0.000 2.414 214 K HA 0.382 4.659 4.320 -0.072 0.000 0.251 214 K C 0.423 177.028 176.600 0.009 0.000 1.037 214 K CA -0.207 56.074 56.287 -0.010 0.000 0.980 214 K CB 0.991 33.462 32.500 -0.048 0.000 1.280 214 K HN 0.277 nan 8.250 nan 0.000 0.451 215 I N 1.418 122.014 120.570 0.044 0.000 2.163 215 I HA -0.222 3.905 4.170 -0.072 0.000 0.243 215 I C 0.863 177.076 176.117 0.159 0.000 1.085 215 I CA 1.373 62.717 61.300 0.073 0.000 1.347 215 I CB -0.007 38.033 38.000 0.068 0.000 1.044 215 I HN 0.403 nan 8.210 nan 0.000 0.408 216 F N 2.094 122.072 119.950 0.046 0.000 2.404 216 F HA 0.370 4.849 4.527 -0.081 0.000 0.354 216 F C -0.413 175.420 175.800 0.055 0.000 1.122 216 F CA -1.259 56.792 58.000 0.086 0.000 1.080 216 F CB 0.505 39.559 39.000 0.090 0.000 1.131 216 F HN -0.141 nan 8.300 nan 0.000 0.471 217 D N 5.986 126.014 120.400 -0.620 0.000 2.414 217 D HA 0.208 4.805 4.640 -0.072 0.000 0.232 217 D C 0.487 176.281 176.300 -0.843 0.000 1.070 217 D CA -0.266 53.392 54.000 -0.570 0.000 0.839 217 D CB 1.483 42.131 40.800 -0.252 0.000 1.079 217 D HN 0.694 nan 8.370 nan 0.000 0.521 218 K N 2.001 121.935 120.400 -0.778 0.000 2.280 218 K HA -0.108 4.169 4.320 -0.072 0.000 0.202 218 K C 0.299 176.753 176.600 -0.243 0.000 1.047 218 K CA 0.937 56.918 56.287 -0.510 0.000 0.942 218 K CB 0.368 32.741 32.500 -0.211 0.000 0.739 218 K HN 0.349 nan 8.250 nan 0.000 0.457 219 D N 0.449 120.723 120.400 -0.209 0.000 2.349 219 D HA -0.044 4.553 4.640 -0.072 0.000 0.215 219 D C 0.613 176.808 176.300 -0.176 0.000 1.016 219 D CA 0.222 54.148 54.000 -0.123 0.000 0.870 219 D CB 0.177 40.936 40.800 -0.069 0.000 0.917 219 D HN 0.117 nan 8.370 nan 0.000 0.524 220 S N -1.095 114.486 115.700 -0.197 0.000 2.596 220 S HA 0.075 4.502 4.470 -0.072 0.000 0.260 220 S C 1.505 176.017 174.600 -0.146 0.000 1.336 220 S CA -0.361 57.733 58.200 -0.176 0.000 0.993 220 S CB 1.154 64.293 63.200 -0.102 0.000 0.923 220 S HN -0.001 nan 8.310 nan 0.000 0.567 221 T N 0.920 115.380 114.554 -0.157 0.000 2.720 221 T HA -0.102 4.205 4.350 -0.072 0.000 0.268 221 T C 1.235 175.908 174.700 -0.046 0.000 1.037 221 T CA 1.763 63.794 62.100 -0.114 0.000 1.144 221 T CB -0.658 68.117 68.868 -0.155 0.000 0.864 221 T HN 0.616 nan 8.240 nan 0.000 0.444 222 F N 2.127 121.982 119.950 -0.158 0.000 2.095 222 F HA -0.006 4.459 4.527 -0.102 0.000 0.298 222 F C 2.337 178.149 175.800 0.020 0.000 1.104 222 F CA 1.492 59.442 58.000 -0.082 0.000 1.232 222 F CB -0.846 38.109 39.000 -0.074 0.000 0.987 222 F HN 0.156 nan 8.300 nan 0.000 0.475 223 G N -1.347 107.324 108.800 -0.215 0.000 2.464 223 G HA2 -0.115 3.802 3.960 -0.072 0.000 0.217 223 G HA3 -0.115 3.802 3.960 -0.072 0.000 0.217 223 G C 1.567 176.409 174.900 -0.097 0.000 1.138 223 G CA 0.774 45.746 45.100 -0.214 0.000 0.793 223 G HN 0.522 nan 8.290 nan 0.000 0.539 224 S N -0.954 114.715 115.700 -0.052 0.000 2.492 224 S HA 0.226 4.653 4.470 -0.072 0.000 0.218 224 S C 1.708 176.372 174.600 0.107 0.000 1.016 224 S CA 0.761 58.999 58.200 0.063 0.000 0.916 224 S CB 0.526 63.734 63.200 0.015 0.000 0.791 224 S HN 0.060 nan 8.310 nan 0.000 0.513 225 V N 1.241 121.169 119.914 0.023 0.000 3.134 225 V HA 0.200 4.277 4.120 -0.072 0.000 0.222 225 V C 2.321 178.409 176.094 -0.011 0.000 1.247 225 V CA 0.628 62.945 62.300 0.029 0.000 1.281 225 V CB -0.481 31.353 31.823 0.017 0.000 1.169 225 V HN 0.294 nan 8.190 nan 0.000 0.512 226 E N 0.547 120.706 120.200 -0.068 0.000 2.047 226 E HA -0.192 4.115 4.350 -0.072 0.000 0.191 226 E C 2.198 178.694 176.600 -0.174 0.000 0.987 226 E CA 1.525 57.893 56.400 -0.054 0.000 0.799 226 E CB -0.239 29.508 29.700 0.078 0.000 0.752 226 E HN 0.357 nan 8.360 nan 0.000 0.449 227 V N 1.617 121.268 119.914 -0.437 0.000 2.469 227 V HA -0.226 3.851 4.120 -0.072 0.000 0.251 227 V C 1.588 177.411 176.094 -0.453 0.000 1.064 227 V CA 1.849 63.821 62.300 -0.547 0.000 1.066 227 V CB -0.403 30.926 31.823 -0.824 0.000 0.667 227 V HN 0.351 nan 8.190 nan 0.000 0.461 228 H N -0.371 118.626 119.070 -0.121 0.000 2.539 228 H HA 0.238 4.750 4.556 -0.073 0.000 0.269 228 H C 1.334 176.631 175.328 -0.053 0.000 0.980 228 H CA 0.624 56.627 56.048 -0.076 0.000 1.152 228 H CB 0.169 29.893 29.762 -0.063 0.000 1.407 228 H HN 0.538 nan 8.280 nan 0.000 0.564 229 N N 0.391 119.101 118.700 0.018 0.000 2.184 229 N HA 0.072 4.769 4.740 -0.072 0.000 0.206 229 N C 0.244 175.747 175.510 -0.012 0.000 1.151 229 N CA -0.037 53.021 53.050 0.012 0.000 0.878 229 N CB 1.562 40.061 38.487 0.021 0.000 1.014 229 N HN 0.171 nan 8.380 nan 0.000 0.512 230 L N 2.138 123.341 121.223 -0.034 0.000 2.490 230 L HA 0.008 4.305 4.340 -0.072 0.000 0.274 230 L C 0.545 177.398 176.870 -0.028 0.000 1.201 230 L CA 0.329 55.147 54.840 -0.038 0.000 0.869 230 L CB 0.385 42.416 42.059 -0.047 0.000 1.123 230 L HN -0.130 nan 8.230 nan 0.000 0.484 231 Q N 4.543 124.327 119.800 -0.027 0.000 2.360 231 Q HA 0.213 4.510 4.340 -0.072 0.000 0.254 231 Q C -1.762 174.227 176.000 -0.019 0.000 0.975 231 Q CA -1.855 53.937 55.803 -0.019 0.000 0.912 231 Q CB 1.459 30.186 28.738 -0.018 0.000 1.212 231 Q HN 0.350 nan 8.270 nan 0.000 0.452 232 P HA -0.154 nan 4.420 nan 0.000 0.221 232 P C 0.497 177.791 177.300 -0.011 0.000 1.145 232 P CA 1.058 64.150 63.100 -0.014 0.000 0.795 232 P CB 0.528 32.222 31.700 -0.010 0.000 0.775 233 E N -0.463 119.731 120.200 -0.010 0.000 2.265 233 E HA -0.128 4.179 4.350 -0.072 0.000 0.196 233 E C 1.646 178.241 176.600 -0.009 0.000 0.996 233 E CA 1.190 57.585 56.400 -0.008 0.000 0.832 233 E CB -0.353 29.343 29.700 -0.007 0.000 0.756 233 E HN 0.336 nan 8.360 nan 0.000 0.491 234 K N -0.707 119.685 120.400 -0.013 0.000 2.403 234 K HA 0.209 4.486 4.320 -0.072 0.000 0.199 234 K C -0.158 176.431 176.600 -0.018 0.000 1.199 234 K CA 0.055 56.333 56.287 -0.015 0.000 0.924 234 K CB 1.210 33.699 32.500 -0.019 0.000 1.137 234 K HN -0.135 nan 8.250 nan 0.000 0.510 235 V N 3.251 123.152 119.914 -0.022 0.000 2.408 235 V HA 0.062 4.139 4.120 -0.072 0.000 0.267 235 V C 1.148 177.227 176.094 -0.024 0.000 1.047 235 V CA 0.136 62.419 62.300 -0.028 0.000 0.937 235 V CB 1.256 33.058 31.823 -0.034 0.000 0.999 235 V HN 0.290 nan 8.190 nan 0.000 0.472 236 Q N 3.227 123.011 119.800 -0.026 0.000 2.089 236 Q HA 0.017 4.314 4.340 -0.072 0.000 0.195 236 Q C 0.159 176.142 176.000 -0.028 0.000 0.963 236 Q CA 1.076 56.866 55.803 -0.022 0.000 0.834 236 Q CB 0.546 29.273 28.738 -0.018 0.000 0.906 236 Q HN 0.767 nan 8.270 nan 0.000 0.452 237 T N 0.703 115.226 114.554 -0.051 0.000 2.933 237 T HA 0.437 4.744 4.350 -0.072 0.000 0.305 237 T C -1.584 173.054 174.700 -0.104 0.000 1.092 237 T CA -0.625 61.433 62.100 -0.071 0.000 1.008 237 T CB 1.859 70.665 68.868 -0.102 0.000 1.102 237 T HN 0.160 nan 8.240 nan 0.000 0.469 238 L N 2.705 123.890 121.223 -0.063 0.000 2.287 238 L HA 0.607 4.904 4.340 -0.072 0.000 0.287 238 L C -0.150 176.585 176.870 -0.225 0.000 1.022 238 L CA -0.269 54.525 54.840 -0.077 0.000 0.814 238 L CB 1.023 43.140 42.059 0.097 0.000 1.217 238 L HN 0.710 nan 8.230 nan 0.000 0.420 239 E N 4.319 124.295 120.200 -0.374 0.000 2.129 239 E HA 0.675 4.982 4.350 -0.072 0.000 0.268 239 E C -1.213 175.156 176.600 -0.385 0.000 0.900 239 E CA -0.764 55.372 56.400 -0.441 0.000 0.755 239 E CB 1.327 30.773 29.700 -0.424 0.000 1.117 239 E HN 0.809 nan 8.360 nan 0.000 0.410 240 A N 4.813 127.441 122.820 -0.319 0.000 2.290 240 A HA 0.422 4.699 4.320 -0.072 0.000 0.310 240 A C -1.320 176.288 177.584 0.040 0.000 1.202 240 A CA -0.612 51.342 52.037 -0.138 0.000 0.837 240 A CB 0.436 19.472 19.000 0.060 0.000 1.139 240 A HN 0.604 nan 8.150 nan 0.000 0.509 241 W N 2.835 124.058 121.300 -0.128 0.000 2.294 241 W HA 0.464 5.088 4.660 -0.060 0.000 0.314 241 W C -0.758 175.663 176.519 -0.164 0.000 1.044 241 W CA -1.158 56.074 57.345 -0.187 0.000 1.284 241 W CB 1.038 30.329 29.460 -0.281 0.000 1.231 241 W HN 0.337 nan 8.180 nan 0.000 0.419 242 V N 6.544 126.500 119.914 0.069 0.000 2.389 242 V HA 0.174 4.251 4.120 -0.072 0.000 0.264 242 V C 0.419 176.522 176.094 0.015 0.000 1.049 242 V CA -0.556 61.761 62.300 0.029 0.000 0.932 242 V CB 0.456 32.295 31.823 0.027 0.000 1.011 242 V HN 0.133 nan 8.190 nan 0.000 0.475 243 I N 5.028 125.599 120.570 0.001 0.000 2.312 243 I HA 0.297 4.424 4.170 -0.072 0.000 0.291 243 I C 0.443 176.587 176.117 0.045 0.000 1.031 243 I CA -0.380 60.918 61.300 -0.004 0.000 1.293 243 I CB 0.272 38.253 38.000 -0.031 0.000 1.403 243 I HN 0.564 nan 8.210 nan 0.000 0.484 244 H N 3.898 122.901 119.070 -0.111 0.000 2.707 244 H HA 0.390 4.902 4.556 -0.073 0.000 0.359 244 H C 1.149 176.464 175.328 -0.021 0.000 1.113 244 H CA 0.381 56.393 56.048 -0.059 0.000 1.422 244 H CB 1.169 30.906 29.762 -0.041 0.000 1.443 244 H HN 0.767 nan 8.280 nan 0.000 0.591 245 G N 1.083 109.916 108.800 0.056 0.000 2.659 245 G HA2 0.076 3.994 3.960 -0.072 0.000 0.197 245 G HA3 0.076 3.994 3.960 -0.072 0.000 0.197 245 G C 0.875 175.805 174.900 0.049 0.000 1.099 245 G CA 0.228 45.351 45.100 0.038 0.000 0.759 245 G HN 0.815 nan 8.290 nan 0.000 0.715 246 G N 1.613 110.439 108.800 0.044 0.000 2.305 246 G HA2 0.288 4.205 3.960 -0.072 0.000 0.281 246 G HA3 0.288 4.205 3.960 -0.072 0.000 0.281 246 G C -0.027 174.942 174.900 0.115 0.000 1.085 246 G CA -0.292 44.848 45.100 0.067 0.000 1.211 246 G HN 0.108 nan 8.290 nan 0.000 0.421 247 R N 2.363 122.910 120.500 0.079 0.000 2.220 247 R HA 0.172 4.470 4.340 -0.072 0.000 0.340 247 R C 0.429 176.769 176.300 0.067 0.000 1.076 247 R CA -0.044 56.102 56.100 0.076 0.000 0.920 247 R CB 0.245 30.576 30.300 0.051 0.000 1.062 247 R HN 0.897 nan 8.270 nan 0.000 0.469 248 E N 1.808 122.054 120.200 0.077 0.000 2.847 248 E HA -0.138 4.169 4.350 -0.072 0.000 0.315 248 E C -1.562 175.052 176.600 0.023 0.000 0.937 248 E CA 0.274 56.698 56.400 0.040 0.000 0.998 248 E CB -0.598 29.117 29.700 0.025 0.000 1.457 248 E HN 0.673 nan 8.360 nan 0.000 0.398 249 D N -0.513 119.914 120.400 0.045 0.000 3.312 249 D HA 0.095 4.692 4.640 -0.072 0.000 0.117 249 D C -1.453 174.893 176.300 0.077 0.000 0.845 249 D CA 0.647 54.657 54.000 0.016 0.000 1.940 249 D CB 0.040 40.837 40.800 -0.004 0.000 1.357 249 D HN 0.084 nan 8.370 nan 0.000 0.902 250 S N 0.585 116.370 115.700 0.141 0.000 2.720 250 S HA 0.795 5.222 4.470 -0.072 0.000 0.287 250 S C -0.601 174.181 174.600 0.303 0.000 1.168 250 S CA -0.755 57.595 58.200 0.250 0.000 0.832 250 S CB 1.205 64.655 63.200 0.418 0.000 1.166 250 S HN 0.213 nan 8.310 nan 0.000 0.493 251 R N 1.223 121.890 120.500 0.278 0.000 2.649 251 R HA 0.376 4.673 4.340 -0.072 0.000 0.270 251 R C -0.640 175.854 176.300 0.323 0.000 1.105 251 R CA -0.531 55.705 56.100 0.227 0.000 1.193 251 R CB 0.182 30.554 30.300 0.121 0.000 1.120 251 R HN 0.486 nan 8.270 nan 0.000 0.561 252 D N 1.130 121.658 120.400 0.214 0.000 2.435 252 D HA 0.041 4.638 4.640 -0.072 0.000 0.230 252 D C 0.411 176.781 176.300 0.117 0.000 1.215 252 D CA 0.078 54.188 54.000 0.184 0.000 0.947 252 D CB 0.249 41.132 40.800 0.138 0.000 1.048 252 D HN 0.434 nan 8.370 nan 0.000 0.512 253 L N 2.245 123.531 121.223 0.104 0.000 2.551 253 L HA -0.048 4.249 4.340 -0.072 0.000 0.228 253 L C 1.963 178.863 176.870 0.051 0.000 1.153 253 L CA 0.041 54.898 54.840 0.027 0.000 0.851 253 L CB -0.129 41.872 42.059 -0.098 0.000 0.959 253 L HN 0.472 nan 8.230 nan 0.000 0.451 254 c N -0.128 118.514 118.600 0.070 0.000 2.491 254 c HA -0.034 4.493 4.570 -0.072 0.000 0.277 254 c C 2.281 176.429 174.090 0.095 0.000 1.455 254 c CA 0.140 56.525 56.329 0.093 0.000 1.758 254 c CB -0.696 41.862 42.510 0.080 0.000 1.745 254 c HN 0.535 nan 8.230 nan 0.000 0.558 255 Q N 0.443 120.287 119.800 0.074 0.000 2.319 255 Q HA 0.118 4.415 4.340 -0.072 0.000 0.202 255 Q C 0.124 176.155 176.000 0.051 0.000 0.896 255 Q CA 0.233 56.074 55.803 0.063 0.000 0.942 255 Q CB -0.252 28.520 28.738 0.057 0.000 1.083 255 Q HN 0.709 nan 8.270 nan 0.000 0.510 256 D N 1.408 121.839 120.400 0.052 0.000 2.455 256 D HA -0.020 4.577 4.640 -0.072 0.000 0.241 256 D C -1.501 174.826 176.300 0.046 0.000 1.138 256 D CA -1.330 52.696 54.000 0.043 0.000 0.877 256 D CB 1.323 42.147 40.800 0.040 0.000 1.187 256 D HN -0.137 nan 8.370 nan 0.000 0.451 257 P HA -0.192 nan 4.420 nan 0.000 0.217 257 P C 1.168 178.501 177.300 0.054 0.000 1.148 257 P CA 1.630 64.752 63.100 0.037 0.000 0.828 257 P CB -0.103 31.616 31.700 0.032 0.000 0.783 258 T N -3.703 110.901 114.554 0.083 0.000 2.904 258 T HA -0.063 4.244 4.350 -0.072 0.000 0.267 258 T C 1.767 176.565 174.700 0.164 0.000 1.059 258 T CA 0.739 62.937 62.100 0.164 0.000 1.137 258 T CB -0.885 68.093 68.868 0.184 0.000 0.879 258 T HN -0.120 nan 8.240 nan 0.000 0.467 259 I N 1.395 122.019 120.570 0.089 0.000 2.252 259 I HA -0.009 4.118 4.170 -0.072 0.000 0.245 259 I C 2.487 178.538 176.117 -0.109 0.000 1.102 259 I CA 1.099 62.411 61.300 0.020 0.000 1.385 259 I CB -0.833 37.232 38.000 0.107 0.000 1.064 259 I HN 0.227 nan 8.210 nan 0.000 0.414 260 K N 0.680 121.054 120.400 -0.043 0.000 2.147 260 K HA -0.193 4.084 4.320 -0.072 0.000 0.205 260 K C 1.888 178.408 176.600 -0.134 0.000 1.049 260 K CA 0.946 57.188 56.287 -0.076 0.000 0.936 260 K CB -0.300 32.190 32.500 -0.016 0.000 0.722 260 K HN 0.472 nan 8.250 nan 0.000 0.446 261 E N 0.845 120.995 120.200 -0.084 0.000 2.051 261 E HA -0.185 4.122 4.350 -0.072 0.000 0.192 261 E C 2.044 178.499 176.600 -0.241 0.000 0.991 261 E CA 0.762 57.123 56.400 -0.066 0.000 0.799 261 E CB -0.055 29.699 29.700 0.090 0.000 0.748 261 E HN 0.076 nan 8.360 nan 0.000 0.449 262 L N 1.818 122.754 121.223 -0.478 0.000 2.042 262 L HA -0.212 4.085 4.340 -0.072 0.000 0.210 262 L C 2.331 178.657 176.870 -0.907 0.000 1.076 262 L CA 2.342 56.603 54.840 -0.965 0.000 0.749 262 L CB -0.570 40.728 42.059 -1.269 0.000 0.893 262 L HN 0.260 nan 8.230 nan 0.000 0.432 263 E N -1.299 118.302 120.200 -0.998 0.000 2.058 263 E HA -0.269 4.038 4.350 -0.072 0.000 0.194 263 E C 2.256 178.608 176.600 -0.413 0.000 0.997 263 E CA 1.457 57.299 56.400 -0.930 0.000 0.801 263 E CB -0.252 29.137 29.700 -0.519 0.000 0.746 263 E HN 0.571 nan 8.360 nan 0.000 0.450 264 S N -0.134 115.395 115.700 -0.285 0.000 2.356 264 S HA -0.138 4.289 4.470 -0.072 0.000 0.223 264 S C 1.995 176.505 174.600 -0.150 0.000 1.032 264 S CA 1.265 59.370 58.200 -0.157 0.000 1.005 264 S CB -0.292 62.847 63.200 -0.102 0.000 0.867 264 S HN 0.345 nan 8.310 nan 0.000 0.449 265 I N 1.596 122.050 120.570 -0.193 0.000 2.179 265 I HA -0.176 3.951 4.170 -0.072 0.000 0.242 265 I C 2.317 178.339 176.117 -0.160 0.000 1.088 265 I CA 1.588 62.801 61.300 -0.145 0.000 1.357 265 I CB -0.452 37.451 38.000 -0.161 0.000 1.051 265 I HN 0.473 nan 8.210 nan 0.000 0.409 266 I N -1.710 118.716 120.570 -0.240 0.000 2.439 266 I HA -0.127 4.000 4.170 -0.072 0.000 0.251 266 I C 2.384 178.451 176.117 -0.084 0.000 1.139 266 I CA 1.416 62.617 61.300 -0.166 0.000 1.438 266 I CB -0.486 37.421 38.000 -0.155 0.000 1.085 266 I HN -0.059 nan 8.210 nan 0.000 0.427 267 S N 1.188 116.837 115.700 -0.085 0.000 2.382 267 S HA -0.123 4.304 4.470 -0.072 0.000 0.228 267 S C 1.848 176.430 174.600 -0.031 0.000 1.027 267 S CA 1.543 59.722 58.200 -0.035 0.000 0.991 267 S CB -0.372 62.808 63.200 -0.033 0.000 0.823 267 S HN 0.523 nan 8.310 nan 0.000 0.469 268 K N 0.657 121.032 120.400 -0.042 0.000 2.504 268 K HA 0.099 4.376 4.320 -0.072 0.000 0.195 268 K C 1.672 178.262 176.600 -0.017 0.000 1.036 268 K CA 0.426 56.698 56.287 -0.025 0.000 0.984 268 K CB 0.026 32.513 32.500 -0.022 0.000 0.788 268 K HN 0.209 nan 8.250 nan 0.000 0.488 269 R N 0.604 121.089 120.500 -0.024 0.000 2.317 269 R HA 0.083 4.380 4.340 -0.072 0.000 0.208 269 R C -0.220 176.072 176.300 -0.013 0.000 0.914 269 R CA 0.017 56.108 56.100 -0.016 0.000 1.060 269 R CB 0.124 30.408 30.300 -0.026 0.000 1.015 269 R HN 0.151 nan 8.270 nan 0.000 0.498 270 N N 0.404 119.096 118.700 -0.012 0.000 2.815 270 N HA -0.151 4.546 4.740 -0.072 0.000 0.248 270 N C -0.979 174.527 175.510 -0.006 0.000 1.110 270 N CA 0.943 53.989 53.050 -0.007 0.000 0.699 270 N CB -1.465 37.019 38.487 -0.006 0.000 1.040 270 N HN 0.251 nan 8.380 nan 0.000 0.555 271 I N 0.718 121.285 120.570 -0.006 0.000 2.509 271 I HA 0.194 4.321 4.170 -0.072 0.000 0.293 271 I C 0.636 176.767 176.117 0.023 0.000 1.020 271 I CA -0.690 60.610 61.300 -0.000 0.000 1.088 271 I CB 1.846 39.841 38.000 -0.009 0.000 1.267 271 I HN -0.101 nan 8.210 nan 0.000 0.430 272 Q N 3.902 123.717 119.800 0.024 0.000 2.340 272 Q HA 0.345 4.642 4.340 -0.072 0.000 0.249 272 Q C -1.234 174.826 176.000 0.100 0.000 0.957 272 Q CA -0.108 55.722 55.803 0.045 0.000 0.882 272 Q CB 1.566 30.310 28.738 0.011 0.000 1.235 272 Q HN 0.413 nan 8.270 nan 0.000 0.439 273 F N 0.844 120.761 119.950 -0.054 0.000 2.482 273 F HA 0.470 4.950 4.527 -0.077 0.000 0.331 273 F C -0.586 175.188 175.800 -0.043 0.000 1.115 273 F CA -0.455 57.508 58.000 -0.062 0.000 0.955 273 F CB 1.836 40.792 39.000 -0.072 0.000 1.136 273 F HN 0.426 nan 8.300 nan 0.000 0.452 274 S N 5.154 120.329 115.700 -0.874 0.000 2.568 274 S HA 0.794 5.221 4.470 -0.072 0.000 0.293 274 S C -1.554 172.489 174.600 -0.929 0.000 1.089 274 S CA -0.460 57.355 58.200 -0.642 0.000 0.945 274 S CB 1.328 64.342 63.200 -0.311 0.000 1.077 274 S HN 0.960 nan 8.310 nan 0.000 0.485 275 c N 3.448 121.768 118.600 -0.467 0.000 2.783 275 c HA 0.804 5.331 4.570 -0.072 0.000 0.312 275 c C -1.550 172.498 174.090 -0.070 0.000 1.182 275 c CA -0.454 55.719 56.329 -0.259 0.000 1.432 275 c CB 0.833 43.277 42.510 -0.111 0.000 1.933 275 c HN 1.037 nan 8.230 nan 0.000 0.473 276 K N 3.542 123.945 120.400 0.004 0.000 2.464 276 K HA 0.448 4.725 4.320 -0.072 0.000 0.253 276 K C -0.967 175.573 176.600 -0.100 0.000 0.933 276 K CA -0.507 55.758 56.287 -0.037 0.000 0.801 276 K CB 1.602 34.072 32.500 -0.050 0.000 1.271 276 K HN 0.689 nan 8.250 nan 0.000 0.430 277 N N 2.599 121.174 118.700 -0.208 0.000 2.472 277 N HA 0.277 4.974 4.740 -0.072 0.000 0.277 277 N C -0.639 174.544 175.510 -0.545 0.000 1.081 277 N CA -0.037 52.757 53.050 -0.427 0.000 0.973 277 N CB 1.089 39.050 38.487 -0.877 0.000 1.105 277 N HN 0.378 nan 8.380 nan 0.000 0.470 278 I N 3.372 123.650 120.570 -0.486 0.000 2.388 278 I HA 0.116 4.243 4.170 -0.072 0.000 0.281 278 I C 0.383 176.250 176.117 -0.416 0.000 1.046 278 I CA -0.499 60.529 61.300 -0.453 0.000 1.187 278 I CB 0.358 38.032 38.000 -0.544 0.000 1.351 278 I HN 0.508 nan 8.210 nan 0.000 0.472 279 Y N 4.375 124.459 120.300 -0.360 0.000 2.263 279 Y HA 0.036 4.545 4.550 -0.069 0.000 0.292 279 Y C 0.993 176.800 175.900 -0.155 0.000 1.130 279 Y CA 0.941 58.781 58.100 -0.433 0.000 1.179 279 Y CB 0.102 38.346 38.460 -0.361 0.000 0.998 279 Y HN 0.356 nan 8.280 nan 0.000 0.532 280 R N -0.089 120.445 120.500 0.057 0.000 2.415 280 R HA 0.214 4.511 4.340 -0.072 0.000 0.292 280 R C -2.379 173.962 176.300 0.068 0.000 1.295 280 R CA -1.540 54.597 56.100 0.062 0.000 1.137 280 R CB 0.990 31.324 30.300 0.057 0.000 1.135 280 R HN -0.027 nan 8.270 nan 0.000 0.560 281 P HA -0.200 nan 4.420 nan 0.000 0.220 281 P C 0.654 178.047 177.300 0.155 0.000 1.148 281 P CA 1.146 64.311 63.100 0.109 0.000 0.803 281 P CB 0.265 32.005 31.700 0.067 0.000 0.782 282 D N 0.484 120.940 120.400 0.094 0.000 2.117 282 D HA -0.207 4.390 4.640 -0.072 0.000 0.197 282 D C 1.830 178.166 176.300 0.061 0.000 0.987 282 D CA 1.371 55.412 54.000 0.069 0.000 0.829 282 D CB -0.788 40.039 40.800 0.044 0.000 0.961 282 D HN 0.153 nan 8.370 nan 0.000 0.460 283 K N -0.493 119.946 120.400 0.065 0.000 2.057 283 K HA -0.151 4.126 4.320 -0.072 0.000 0.207 283 K C 2.180 178.817 176.600 0.061 0.000 1.049 283 K CA 0.879 57.194 56.287 0.048 0.000 0.931 283 K CB -0.428 32.098 32.500 0.044 0.000 0.714 283 K HN 0.071 nan 8.250 nan 0.000 0.440 284 F N 1.623 121.542 119.950 -0.051 0.000 2.065 284 F HA -0.236 4.246 4.527 -0.075 0.000 0.298 284 F C 1.649 177.430 175.800 -0.033 0.000 1.112 284 F CA 1.618 59.569 58.000 -0.081 0.000 1.212 284 F CB -0.441 38.478 39.000 -0.136 0.000 0.975 284 F HN -0.014 nan 8.300 nan 0.000 0.476 285 L N -0.160 120.984 121.223 -0.131 0.000 2.083 285 L HA -0.226 4.071 4.340 -0.072 0.000 0.209 285 L C 2.543 179.313 176.870 -0.167 0.000 1.083 285 L CA 1.621 56.343 54.840 -0.198 0.000 0.752 285 L CB -0.722 41.337 42.059 0.000 0.000 0.899 285 L HN 0.273 nan 8.230 nan 0.000 0.433 286 Q N -0.382 119.361 119.800 -0.094 0.000 2.124 286 Q HA -0.190 4.107 4.340 -0.072 0.000 0.202 286 Q C 2.262 178.202 176.000 -0.099 0.000 0.977 286 Q CA 2.008 57.767 55.803 -0.073 0.000 0.850 286 Q CB -0.521 28.195 28.738 -0.037 0.000 0.901 286 Q HN 0.492 nan 8.270 nan 0.000 0.429 287 c N -1.111 117.412 118.600 -0.128 0.000 2.432 287 c HA 0.008 4.535 4.570 -0.072 0.000 0.280 287 c C 2.530 176.520 174.090 -0.166 0.000 1.353 287 c CA 0.568 56.822 56.329 -0.125 0.000 1.766 287 c CB -0.838 41.611 42.510 -0.101 0.000 1.924 287 c HN 0.375 nan 8.230 nan 0.000 0.509 288 V N 1.047 120.800 119.914 -0.267 0.000 2.323 288 V HA -0.190 3.887 4.120 -0.072 0.000 0.244 288 V C 2.398 178.408 176.094 -0.141 0.000 1.041 288 V CA 1.767 63.931 62.300 -0.227 0.000 1.025 288 V CB -0.548 31.102 31.823 -0.288 0.000 0.656 288 V HN 0.556 nan 8.190 nan 0.000 0.451 289 K N 0.300 120.623 120.400 -0.128 0.000 2.057 289 K HA -0.043 4.234 4.320 -0.072 0.000 0.206 289 K C 0.477 177.034 176.600 -0.070 0.000 1.050 289 K CA 1.071 57.305 56.287 -0.089 0.000 0.935 289 K CB -0.028 32.429 32.500 -0.072 0.000 0.715 289 K HN 0.376 nan 8.250 nan 0.000 0.439 290 N N 0.307 118.966 118.700 -0.069 0.000 2.750 290 N HA 0.109 4.806 4.740 -0.072 0.000 0.253 290 N C -2.451 173.029 175.510 -0.050 0.000 1.408 290 N CA -0.881 52.138 53.050 -0.052 0.000 0.780 290 N CB 1.629 40.091 38.487 -0.041 0.000 1.191 290 N HN -0.020 nan 8.380 nan 0.000 0.511 291 P HA -0.045 nan 4.420 nan 0.000 0.234 291 P C 0.433 177.715 177.300 -0.030 0.000 1.167 291 P CA 0.742 63.816 63.100 -0.043 0.000 0.763 291 P CB 0.530 32.208 31.700 -0.038 0.000 0.835 292 E N 0.833 121.016 120.200 -0.028 0.000 2.594 292 E HA 0.099 4.406 4.350 -0.072 0.000 0.300 292 E C -0.603 175.984 176.600 -0.021 0.000 1.568 292 E CA -0.039 56.348 56.400 -0.021 0.000 1.811 292 E CB -0.962 28.726 29.700 -0.020 0.000 1.458 292 E HN 0.010 nan 8.360 nan 0.000 0.470 293 D N -1.493 118.893 120.400 -0.022 0.000 2.732 293 D HA 0.144 4.741 4.640 -0.072 0.000 0.229 293 D C 0.618 176.907 176.300 -0.018 0.000 1.152 293 D CA -0.435 53.553 54.000 -0.021 0.000 0.854 293 D CB 1.858 42.643 40.800 -0.025 0.000 1.590 293 D HN -0.012 nan 8.370 nan 0.000 0.468 294 S N 1.371 117.062 115.700 -0.016 0.000 2.365 294 S HA -0.205 4.222 4.470 -0.072 0.000 0.225 294 S C 1.859 176.449 174.600 -0.015 0.000 1.039 294 S CA 2.518 60.709 58.200 -0.015 0.000 1.033 294 S CB -0.221 62.970 63.200 -0.014 0.000 0.887 294 S HN 0.564 nan 8.310 nan 0.000 0.447 295 S N -0.004 115.686 115.700 -0.016 0.000 2.428 295 S HA 0.029 4.456 4.470 -0.072 0.000 0.230 295 S C 1.215 175.806 174.600 -0.015 0.000 1.014 295 S CA 0.478 58.668 58.200 -0.016 0.000 0.957 295 S CB -1.144 62.047 63.200 -0.015 0.000 0.784 295 S HN 0.620 nan 8.310 nan 0.000 0.499 296 c N 0.000 118.590 118.600 -0.016 0.000 2.653 296 c HA 0.000 4.527 4.570 -0.072 0.000 0.325 296 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 296 c CB 0.000 42.494 42.510 -0.027 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568