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 3dzf_1_E 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 0.000 176.208 176.300 -0.153 0.000 0.893 45 R CA 0.000 55.800 56.100 -0.500 0.000 0.921 45 R CB 0.000 29.940 30.300 -0.600 0.000 0.687 46 W N 0.670 121.971 121.300 0.002 0.000 2.693 46 W HA 0.406 5.066 4.660 0.000 0.000 0.415 46 W C 0.012 176.532 176.519 0.001 0.000 0.932 46 W CA -0.681 56.666 57.345 0.004 0.000 2.200 46 W CB 0.451 29.912 29.460 0.002 0.000 1.188 46 W HN 0.528 nan 8.180 nan 0.000 0.665 47 R N 0.269 120.620 120.500 -0.250 0.000 2.937 47 R HA 0.148 4.488 4.340 -0.000 0.000 0.273 47 R C -0.762 175.410 176.300 -0.213 0.000 1.176 47 R CA -0.579 55.423 56.100 -0.163 0.000 1.132 47 R CB 0.628 30.852 30.300 -0.126 0.000 1.270 47 R HN -0.096 nan 8.270 nan 0.000 0.425 48 Q N 1.801 121.527 119.800 -0.124 0.000 2.317 48 Q HA 0.210 4.550 4.340 -0.000 0.000 0.229 48 Q C 0.577 176.466 176.000 -0.185 0.000 0.984 48 Q CA 0.027 55.755 55.803 -0.124 0.000 0.911 48 Q CB 1.312 30.029 28.738 -0.034 0.000 1.217 48 Q HN 0.721 nan 8.270 nan 0.000 0.501 49 T N 0.271 114.664 114.554 -0.269 0.000 2.652 49 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 49 T C 0.232 174.566 174.700 -0.609 0.000 1.039 49 T CA 1.494 63.263 62.100 -0.551 0.000 1.153 49 T CB -0.094 68.284 68.868 -0.817 0.000 0.863 49 T HN 0.469 nan 8.240 nan 0.000 0.428 50 W N -0.621 120.655 121.300 -0.039 0.000 2.703 50 W HA 0.564 5.224 4.660 -0.000 0.000 0.359 50 W C 1.253 177.759 176.519 -0.023 0.000 1.168 50 W CA -0.885 56.441 57.345 -0.031 0.000 1.177 50 W CB 0.954 30.391 29.460 -0.037 0.000 1.434 50 W HN -0.298 nan 8.180 nan 0.000 0.618 51 S N -0.126 115.737 115.700 0.271 0.000 2.535 51 S HA 0.195 4.665 4.470 -0.000 0.000 0.214 51 S C 0.510 175.179 174.600 0.115 0.000 0.980 51 S CA -0.165 58.121 58.200 0.143 0.000 0.907 51 S CB -0.143 63.127 63.200 0.117 0.000 0.790 51 S HN 0.530 nan 8.310 nan 0.000 0.510 52 G N 2.671 111.545 108.800 0.123 0.000 2.425 52 G HA2 0.520 4.480 3.960 -0.000 0.000 0.302 52 G HA3 0.520 4.480 3.960 -0.000 0.000 0.302 52 G C -3.064 171.869 174.900 0.056 0.000 1.159 52 G CA -1.549 43.585 45.100 0.056 0.000 0.865 52 G HN 0.050 nan 8.290 nan 0.000 0.515 53 P HA 0.179 nan 4.420 nan 0.000 0.268 53 P C 0.776 178.087 177.300 0.019 0.000 1.208 53 P CA -0.034 63.088 63.100 0.036 0.000 0.777 53 P CB 0.648 32.367 31.700 0.031 0.000 0.875 54 G N 0.890 109.715 108.800 0.041 0.000 2.651 54 G HA2 0.215 4.175 3.960 -0.000 0.000 0.260 54 G HA3 0.215 4.175 3.960 -0.000 0.000 0.260 54 G C -0.458 174.429 174.900 -0.022 0.000 1.216 54 G CA -0.348 44.766 45.100 0.024 0.000 0.913 54 G HN 0.420 nan 8.290 nan 0.000 0.535 55 T N 1.254 115.737 114.554 -0.118 0.000 2.905 55 T HA 0.135 4.485 4.350 -0.000 0.000 0.299 55 T C 0.925 175.640 174.700 0.025 0.000 1.024 55 T CA 0.455 62.425 62.100 -0.215 0.000 1.151 55 T CB 0.052 68.602 68.868 -0.530 0.000 0.987 55 T HN 0.512 nan 8.240 nan 0.000 0.535 56 T N 4.796 119.399 114.554 0.082 0.000 2.891 56 T HA 0.041 4.391 4.350 -0.000 0.000 0.296 56 T C 0.781 175.672 174.700 0.317 0.000 1.025 56 T CA -0.181 62.043 62.100 0.206 0.000 1.149 56 T CB -0.014 69.010 68.868 0.260 0.000 1.007 56 T HN 0.628 nan 8.240 nan 0.000 0.528 57 K N 3.675 124.225 120.400 0.250 0.000 2.543 57 K HA -0.052 4.268 4.320 -0.000 0.000 0.279 57 K C 0.439 177.151 176.600 0.185 0.000 1.001 57 K CA 0.191 56.597 56.287 0.198 0.000 1.088 57 K CB 0.125 32.679 32.500 0.090 0.000 0.863 57 K HN 0.667 nan 8.250 nan 0.000 0.488 58 R N 0.754 121.355 120.500 0.168 0.000 3.936 58 R HA -0.236 4.104 4.340 -0.000 0.000 0.366 58 R C 0.593 176.960 176.300 0.112 0.000 1.158 58 R CA 0.843 56.999 56.100 0.093 0.000 0.969 58 R CB -2.495 27.812 30.300 0.012 0.000 1.504 58 R HN 0.782 nan 8.270 nan 0.000 0.538 59 F N 2.207 122.215 119.950 0.096 0.000 2.087 59 F HA -0.132 4.394 4.527 -0.000 0.000 0.299 59 F C -0.714 174.922 175.800 -0.274 0.000 1.100 59 F CA 2.029 60.005 58.000 -0.039 0.000 1.226 59 F CB -0.566 38.454 39.000 0.033 0.000 0.983 59 F HN 0.010 nan 8.300 nan 0.000 0.479 60 P HA -0.144 nan 4.420 nan 0.000 0.215 60 P C 1.288 178.041 177.300 -0.912 0.000 1.157 60 P CA 2.006 64.486 63.100 -1.033 0.000 0.863 60 P CB -0.034 31.381 31.700 -0.475 0.000 0.787 61 E N -0.892 119.029 120.200 -0.464 0.000 2.058 61 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 61 E C 2.061 178.463 176.600 -0.330 0.000 0.997 61 E CA 1.771 57.971 56.400 -0.333 0.000 0.801 61 E CB -1.572 28.019 29.700 -0.182 0.000 0.746 61 E HN 0.191 nan 8.360 nan 0.000 0.450 62 T N 0.374 114.741 114.554 -0.311 0.000 2.674 62 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 62 T C 2.032 176.526 174.700 -0.344 0.000 1.039 62 T CA 1.377 63.318 62.100 -0.265 0.000 1.150 62 T CB -0.421 68.327 68.868 -0.200 0.000 0.864 62 T HN -0.040 nan 8.240 nan 0.000 0.427 63 V N 1.568 121.130 119.914 -0.587 0.000 2.324 63 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 63 V C 2.418 178.311 176.094 -0.336 0.000 1.060 63 V CA 1.514 63.486 62.300 -0.547 0.000 1.042 63 V CB -0.707 30.570 31.823 -0.910 0.000 0.650 63 V HN 0.325 nan 8.190 nan 0.000 0.450 64 L N 0.708 121.664 121.223 -0.444 0.000 2.046 64 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 64 L C 2.424 179.216 176.870 -0.130 0.000 1.077 64 L CA 2.402 57.085 54.840 -0.262 0.000 0.747 64 L CB -0.879 40.977 42.059 -0.338 0.000 0.896 64 L HN 0.222 nan 8.230 nan 0.000 0.432 65 A N -0.686 122.050 122.820 -0.139 0.000 1.930 65 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 65 A C 2.417 180.018 177.584 0.028 0.000 1.175 65 A CA 1.557 53.562 52.037 -0.054 0.000 0.627 65 A CB -0.489 18.472 19.000 -0.065 0.000 0.815 65 A HN 0.489 nan 8.150 nan 0.000 0.443 66 R N -1.326 119.191 120.500 0.028 0.000 2.075 66 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 66 R C 2.363 178.840 176.300 0.295 0.000 1.126 66 R CA 1.301 57.520 56.100 0.199 0.000 0.963 66 R CB -0.830 29.500 30.300 0.051 0.000 0.858 66 R HN 0.654 nan 8.270 nan 0.000 0.435 67 c N 0.451 119.139 118.600 0.146 0.000 2.413 67 c HA -0.105 4.465 4.570 -0.000 0.000 0.277 67 c C 2.607 176.779 174.090 0.136 0.000 1.228 67 c CA 0.840 57.251 56.329 0.136 0.000 1.731 67 c CB -0.786 41.771 42.510 0.078 0.000 2.042 67 c HN 0.293 nan 8.230 nan 0.000 0.468 68 V N 1.558 121.524 119.914 0.086 0.000 2.231 68 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 68 V C 2.537 178.683 176.094 0.087 0.000 1.054 68 V CA 2.644 64.984 62.300 0.067 0.000 1.015 68 V CB -0.980 30.862 31.823 0.031 0.000 0.638 68 V HN 0.686 nan 8.190 nan 0.000 0.444 69 K N -0.723 119.746 120.400 0.113 0.000 2.032 69 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 69 K C 2.244 178.900 176.600 0.092 0.000 1.048 69 K CA 2.248 58.597 56.287 0.104 0.000 0.927 69 K CB -0.548 32.048 32.500 0.161 0.000 0.712 69 K HN 0.513 nan 8.250 nan 0.000 0.441 70 Y N 1.478 121.787 120.300 0.016 0.000 2.181 70 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 70 Y C 2.246 178.179 175.900 0.055 0.000 1.146 70 Y CA 2.367 60.430 58.100 -0.061 0.000 1.164 70 Y CB -0.333 38.003 38.460 -0.207 0.000 0.982 70 Y HN 0.362 nan 8.280 nan 0.000 0.515 71 T N -2.802 111.892 114.554 0.234 0.000 3.085 71 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 71 T C 1.313 176.036 174.700 0.038 0.000 1.127 71 T CA 1.227 63.415 62.100 0.147 0.000 1.103 71 T CB -0.196 68.726 68.868 0.091 0.000 0.921 71 T HN 0.489 nan 8.240 nan 0.000 0.510 72 E N 0.548 120.749 120.200 0.002 0.000 2.190 72 E HA 0.190 4.540 4.350 -0.000 0.000 0.191 72 E C 1.946 178.477 176.600 -0.116 0.000 0.978 72 E CA 0.426 56.802 56.400 -0.040 0.000 0.839 72 E CB -0.014 29.669 29.700 -0.029 0.000 0.787 72 E HN 0.506 nan 8.360 nan 0.000 0.473 73 I N 0.436 120.877 120.570 -0.214 0.000 2.333 73 I HA -0.136 4.034 4.170 -0.000 0.000 0.246 73 I C 0.333 176.115 176.117 -0.558 0.000 1.106 73 I CA 0.787 61.832 61.300 -0.425 0.000 1.411 73 I CB -0.030 37.588 38.000 -0.637 0.000 1.082 73 I HN 0.039 nan 8.210 nan 0.000 0.420 74 H N 1.828 120.715 119.070 -0.304 0.000 2.641 74 H HA 0.163 4.719 4.556 -0.000 0.000 0.295 74 H C -1.731 173.550 175.328 -0.078 0.000 1.070 74 H CA -2.045 53.870 56.048 -0.221 0.000 1.257 74 H CB 0.353 29.903 29.762 -0.354 0.000 1.393 74 H HN 0.005 nan 8.280 nan 0.000 0.464 75 P HA -0.194 nan 4.420 nan 0.000 0.222 75 P C 1.177 178.535 177.300 0.098 0.000 1.147 75 P CA 0.966 64.093 63.100 0.045 0.000 0.790 75 P CB 0.511 32.224 31.700 0.022 0.000 0.780 76 E N -0.090 120.186 120.200 0.126 0.000 2.110 76 E HA -0.129 4.220 4.350 -0.000 0.000 0.193 76 E C 1.078 177.820 176.600 0.238 0.000 0.988 76 E CA 1.081 57.574 56.400 0.155 0.000 0.804 76 E CB -0.586 29.194 29.700 0.133 0.000 0.745 76 E HN 0.161 nan 8.360 nan 0.000 0.458 77 M N 0.941 120.656 119.600 0.192 0.000 2.637 77 M HA 0.249 4.729 4.480 -0.000 0.000 0.286 77 M C 1.229 177.496 176.300 -0.056 0.000 1.246 77 M CA 0.058 55.401 55.300 0.072 0.000 0.978 77 M CB -0.084 32.606 32.600 0.151 0.000 1.417 77 M HN 0.055 nan 8.290 nan 0.000 0.487 78 R N 0.156 120.687 120.500 0.052 0.000 2.148 78 R HA -0.084 4.256 4.340 -0.000 0.000 0.223 78 R C 2.010 178.312 176.300 0.003 0.000 1.088 78 R CA 1.062 57.181 56.100 0.031 0.000 0.985 78 R CB -0.249 30.091 30.300 0.068 0.000 0.880 78 R HN 0.582 nan 8.270 nan 0.000 0.451 79 H N -0.787 118.313 119.070 0.050 0.000 2.559 79 H HA 0.074 4.630 4.556 -0.000 0.000 0.273 79 H C 0.131 175.486 175.328 0.046 0.000 1.000 79 H CA 0.189 56.262 56.048 0.041 0.000 1.195 79 H CB -0.315 29.468 29.762 0.035 0.000 1.368 79 H HN -0.111 nan 8.280 nan 0.000 0.592 80 V N 2.881 122.506 119.914 -0.482 0.000 2.555 80 V HA -0.036 4.084 4.120 -0.000 0.000 0.286 80 V C 0.520 176.570 176.094 -0.074 0.000 1.044 80 V CA -0.319 61.798 62.300 -0.304 0.000 1.026 80 V CB 1.417 33.052 31.823 -0.313 0.000 0.981 80 V HN 0.303 nan 8.190 nan 0.000 0.480 81 D N 3.562 123.956 120.400 -0.010 0.000 2.365 81 D HA 0.135 4.775 4.640 -0.000 0.000 0.237 81 D C 0.755 177.079 176.300 0.041 0.000 1.190 81 D CA -0.211 53.804 54.000 0.025 0.000 0.867 81 D CB 1.380 42.205 40.800 0.042 0.000 1.050 81 D HN 0.615 nan 8.370 nan 0.000 0.491 82 c N 2.925 121.552 118.600 0.046 0.000 2.446 82 c HA -0.082 4.488 4.570 -0.000 0.000 0.279 82 c C 2.355 176.514 174.090 0.115 0.000 1.366 82 c CA 0.239 56.610 56.329 0.069 0.000 1.763 82 c CB -0.569 41.972 42.510 0.051 0.000 1.929 82 c HN 0.682 nan 8.230 nan 0.000 0.509 83 Q N 1.282 121.145 119.800 0.104 0.000 2.167 83 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 83 Q C 2.165 178.260 176.000 0.158 0.000 0.970 83 Q CA 1.809 57.703 55.803 0.152 0.000 0.855 83 Q CB -0.201 28.602 28.738 0.108 0.000 0.911 83 Q HN 0.595 nan 8.270 nan 0.000 0.438 84 S N -1.026 114.736 115.700 0.103 0.000 2.371 84 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 84 S C 1.875 176.526 174.600 0.086 0.000 1.029 84 S CA 1.025 59.270 58.200 0.074 0.000 0.978 84 S CB -0.280 62.953 63.200 0.055 0.000 0.833 84 S HN 0.253 nan 8.310 nan 0.000 0.466 85 V N 1.521 121.503 119.914 0.114 0.000 2.287 85 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 85 V C 1.930 178.170 176.094 0.244 0.000 1.053 85 V CA 1.760 64.145 62.300 0.141 0.000 1.027 85 V CB -0.711 31.189 31.823 0.128 0.000 0.646 85 V HN 0.729 nan 8.190 nan 0.000 0.447 86 W N 1.201 122.536 121.300 0.057 0.000 2.358 86 W HA -0.185 4.475 4.660 0.000 0.000 0.303 86 W C 2.013 178.574 176.519 0.070 0.000 1.208 86 W CA 1.668 59.046 57.345 0.054 0.000 1.274 86 W CB -0.079 29.369 29.460 -0.020 0.000 1.138 86 W HN 0.357 nan 8.180 nan 0.000 0.515 87 D N 0.615 120.916 120.400 -0.166 0.000 2.224 87 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 87 D C 2.312 178.471 176.300 -0.234 0.000 0.965 87 D CA 1.404 55.206 54.000 -0.331 0.000 0.852 87 D CB -0.624 40.087 40.800 -0.149 0.000 0.947 87 D HN 0.203 nan 8.370 nan 0.000 0.494 88 A N 0.854 123.621 122.820 -0.088 0.000 1.902 88 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 88 A C 1.998 179.576 177.584 -0.010 0.000 1.181 88 A CA 0.757 52.769 52.037 -0.041 0.000 0.623 88 A CB -0.786 18.221 19.000 0.012 0.000 0.818 88 A HN 0.112 nan 8.150 nan 0.000 0.443 89 F N 0.857 120.721 119.950 -0.143 0.000 2.026 89 F HA -0.135 4.392 4.527 -0.000 0.000 0.296 89 F C 2.224 177.873 175.800 -0.253 0.000 1.133 89 F CA 1.904 59.853 58.000 -0.085 0.000 1.188 89 F CB -0.675 38.307 39.000 -0.030 0.000 0.968 89 F HN 0.150 nan 8.300 nan 0.000 0.476 90 K N -0.336 119.748 120.400 -0.527 0.000 2.089 90 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 90 K C 2.243 178.418 176.600 -0.708 0.000 1.048 90 K CA 1.390 57.131 56.287 -0.910 0.000 0.926 90 K CB -1.102 30.748 32.500 -1.083 0.000 0.714 90 K HN 0.467 nan 8.250 nan 0.000 0.448 91 G N 1.014 109.561 108.800 -0.422 0.000 2.485 91 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.221 91 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.221 91 G C 1.534 176.288 174.900 -0.243 0.000 1.115 91 G CA 1.127 46.056 45.100 -0.285 0.000 0.751 91 G HN 0.400 nan 8.290 nan 0.000 0.567 92 A N 0.312 123.013 122.820 -0.198 0.000 1.968 92 A HA 0.266 4.586 4.320 -0.000 0.000 0.217 92 A C 1.924 179.436 177.584 -0.120 0.000 1.169 92 A CA 1.615 53.513 52.037 -0.232 0.000 0.638 92 A CB -0.261 18.431 19.000 -0.513 0.000 0.812 92 A HN 0.897 nan 8.150 nan 0.000 0.446 93 F N -3.255 116.646 119.950 -0.082 0.000 2.880 93 F HA 0.496 5.023 4.527 0.000 0.000 0.346 93 F C -0.011 175.792 175.800 0.006 0.000 1.054 93 F CA -1.285 56.711 58.000 -0.005 0.000 1.151 93 F CB 0.226 39.308 39.000 0.137 0.000 1.066 93 F HN -0.185 nan 8.300 nan 0.000 0.566 94 I N 2.356 122.491 120.570 -0.725 0.000 2.634 94 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 94 I C 1.180 177.195 176.117 -0.169 0.000 1.124 94 I CA 0.367 61.412 61.300 -0.425 0.000 1.417 94 I CB 0.376 38.088 38.000 -0.480 0.000 1.396 94 I HN 0.447 nan 8.210 nan 0.000 0.571 95 S N 3.021 118.678 115.700 -0.072 0.000 3.521 95 S HA -0.210 4.260 4.470 -0.000 0.000 0.328 95 S C 0.204 174.828 174.600 0.040 0.000 1.165 95 S CA 0.916 59.090 58.200 -0.045 0.000 0.941 95 S CB -1.117 62.028 63.200 -0.092 0.000 0.951 95 S HN 0.656 nan 8.310 nan 0.000 0.539 96 K N 0.916 121.388 120.400 0.121 0.000 2.316 96 K HA 0.377 4.697 4.320 -0.000 0.000 0.251 96 K C -0.076 176.713 176.600 0.315 0.000 0.934 96 K CA -0.881 55.547 56.287 0.235 0.000 0.802 96 K CB 0.877 33.461 32.500 0.140 0.000 1.171 96 K HN 0.251 nan 8.250 nan 0.000 0.426 97 H N 4.693 123.954 119.070 0.319 0.000 2.964 97 H HA 0.010 4.566 4.556 -0.000 0.000 0.328 97 H C -1.796 173.570 175.328 0.063 0.000 1.030 97 H CA -1.019 55.126 56.048 0.162 0.000 1.445 97 H CB 1.117 30.822 29.762 -0.096 0.000 1.449 97 H HN 0.386 nan 8.280 nan 0.000 0.581 98 P HA 0.032 nan 4.420 nan 0.000 0.249 98 P C 0.355 177.571 177.300 -0.140 0.000 1.241 98 P CA 0.324 63.350 63.100 -0.123 0.000 0.781 98 P CB -0.027 31.459 31.700 -0.357 0.000 1.088 99 c N -0.869 117.818 118.600 0.145 0.000 3.125 99 c HA 0.294 4.864 4.570 -0.000 0.000 0.284 99 c C 0.917 175.019 174.090 0.019 0.000 1.386 99 c CA 0.012 56.355 56.329 0.024 0.000 1.763 99 c CB -1.140 41.402 42.510 0.053 0.000 2.377 99 c HN 0.150 nan 8.230 nan 0.000 0.620 100 D N 0.827 121.272 120.400 0.075 0.000 2.895 100 D HA 0.243 4.883 4.640 -0.000 0.000 0.350 100 D C -0.086 176.241 176.300 0.045 0.000 1.389 100 D CA 0.023 54.028 54.000 0.009 0.000 0.812 100 D CB -0.049 40.715 40.800 -0.060 0.000 1.164 100 D HN 0.047 nan 8.370 nan 0.000 0.455 101 I N 1.389 121.994 120.570 0.058 0.000 2.472 101 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 101 I C 1.141 177.309 176.117 0.085 0.000 1.016 101 I CA -0.316 61.029 61.300 0.076 0.000 1.348 101 I CB 1.065 39.133 38.000 0.113 0.000 1.417 101 I HN 0.134 nan 8.210 nan 0.000 0.521 102 T N 1.099 115.699 114.554 0.077 0.000 2.930 102 T HA 0.421 4.771 4.350 -0.000 0.000 0.290 102 T C 0.769 175.555 174.700 0.143 0.000 1.052 102 T CA -0.725 61.428 62.100 0.088 0.000 1.017 102 T CB 2.105 71.003 68.868 0.049 0.000 1.137 102 T HN 0.558 nan 8.240 nan 0.000 0.511 103 E N 0.586 120.869 120.200 0.140 0.000 2.110 103 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 103 E C 1.673 178.356 176.600 0.139 0.000 0.988 103 E CA 1.355 57.856 56.400 0.168 0.000 0.804 103 E CB -0.089 29.671 29.700 0.099 0.000 0.745 103 E HN 0.755 nan 8.360 nan 0.000 0.458 104 E N 1.160 121.407 120.200 0.080 0.000 2.171 104 E HA -0.195 4.154 4.350 -0.000 0.000 0.197 104 E C 1.673 178.295 176.600 0.037 0.000 0.997 104 E CA 1.236 57.666 56.400 0.051 0.000 0.810 104 E CB -0.064 29.654 29.700 0.030 0.000 0.738 104 E HN 0.207 nan 8.360 nan 0.000 0.467 105 D N -0.648 119.759 120.400 0.011 0.000 2.219 105 D HA -0.128 4.512 4.640 -0.000 0.000 0.205 105 D C 0.980 177.206 176.300 -0.122 0.000 0.970 105 D CA 0.973 54.918 54.000 -0.092 0.000 0.851 105 D CB -0.028 40.653 40.800 -0.198 0.000 0.943 105 D HN 0.372 nan 8.370 nan 0.000 0.488 106 Y N 0.583 120.922 120.300 0.064 0.000 2.461 106 Y HA 0.041 4.591 4.550 0.000 0.000 0.277 106 Y C 2.169 178.066 175.900 -0.004 0.000 1.182 106 Y CA -0.193 57.931 58.100 0.041 0.000 1.276 106 Y CB 0.422 38.914 38.460 0.054 0.000 1.087 106 Y HN -0.194 nan 8.280 nan 0.000 0.519 107 Q N 0.212 120.080 119.800 0.113 0.000 2.119 107 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 107 Q C -0.630 175.396 176.000 0.044 0.000 0.972 107 Q CA 1.213 57.054 55.803 0.064 0.000 0.847 107 Q CB -1.586 27.177 28.738 0.041 0.000 0.903 107 Q HN 0.403 nan 8.270 nan 0.000 0.433 108 P HA -0.126 nan 4.420 nan 0.000 0.217 108 P C 1.518 178.835 177.300 0.028 0.000 1.150 108 P CA 0.798 63.910 63.100 0.021 0.000 0.832 108 P CB -0.069 31.632 31.700 0.001 0.000 0.787 109 L N -2.005 119.246 121.223 0.047 0.000 2.156 109 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 109 L C 2.052 178.924 176.870 0.004 0.000 1.095 109 L CA 1.834 56.690 54.840 0.027 0.000 0.770 109 L CB -0.976 41.098 42.059 0.025 0.000 0.914 109 L HN -0.151 nan 8.230 nan 0.000 0.439 110 M N -0.253 119.353 119.600 0.010 0.000 2.175 110 M HA -0.195 4.285 4.480 -0.000 0.000 0.264 110 M C 2.257 178.556 176.300 -0.002 0.000 1.063 110 M CA 1.605 56.892 55.300 -0.022 0.000 1.119 110 M CB -0.943 31.645 32.600 -0.020 0.000 1.377 110 M HN 0.381 nan 8.290 nan 0.000 0.415 111 K N 0.881 121.289 120.400 0.014 0.000 2.025 111 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 111 K C 1.911 178.532 176.600 0.035 0.000 1.049 111 K CA 1.069 57.369 56.287 0.022 0.000 0.933 111 K CB -0.072 32.442 32.500 0.022 0.000 0.714 111 K HN 0.275 nan 8.250 nan 0.000 0.438 112 L N 0.005 121.248 121.223 0.034 0.000 2.201 112 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 112 L C 2.047 178.945 176.870 0.047 0.000 1.105 112 L CA 1.063 55.932 54.840 0.050 0.000 0.775 112 L CB -0.204 41.880 42.059 0.042 0.000 0.913 112 L HN 0.370 nan 8.230 nan 0.000 0.440 113 G N -1.036 107.774 108.800 0.016 0.000 3.523 113 G HA2 0.050 4.010 3.960 -0.000 0.000 0.270 113 G HA3 0.050 4.010 3.960 -0.000 0.000 0.270 113 G C 0.403 175.308 174.900 0.008 0.000 1.134 113 G CA -0.209 44.886 45.100 -0.008 0.000 0.825 113 G HN 0.053 nan 8.290 nan 0.000 0.534 114 T N 0.833 115.412 114.554 0.041 0.000 2.908 114 T HA 0.265 4.615 4.350 -0.000 0.000 0.301 114 T C -0.097 174.643 174.700 0.067 0.000 1.019 114 T CA 0.765 62.892 62.100 0.044 0.000 1.152 114 T CB 0.930 69.827 68.868 0.047 0.000 0.966 114 T HN 0.477 nan 8.240 nan 0.000 0.540 115 Q N 1.831 121.661 119.800 0.051 0.000 2.320 115 Q HA 0.281 4.621 4.340 -0.000 0.000 0.272 115 Q C -1.303 174.722 176.000 0.042 0.000 1.023 115 Q CA -0.616 55.224 55.803 0.062 0.000 0.855 115 Q CB 1.614 30.386 28.738 0.055 0.000 1.367 115 Q HN 0.522 nan 8.270 nan 0.000 0.406 116 T N 2.805 117.376 114.554 0.028 0.000 2.727 116 T HA 0.354 4.704 4.350 -0.000 0.000 0.295 116 T C -0.376 174.291 174.700 -0.055 0.000 0.915 116 T CA -0.146 61.948 62.100 -0.010 0.000 1.066 116 T CB 0.237 69.096 68.868 -0.014 0.000 0.891 116 T HN 0.396 nan 8.240 nan 0.000 0.516 117 V N 4.414 124.277 119.914 -0.085 0.000 2.667 117 V HA 0.731 4.851 4.120 -0.000 0.000 0.308 117 V C -2.702 173.220 176.094 -0.286 0.000 1.048 117 V CA -2.804 59.340 62.300 -0.261 0.000 0.928 117 V CB 1.474 33.170 31.823 -0.211 0.000 1.004 117 V HN 0.497 nan 8.190 nan 0.000 0.444 118 P HA 0.183 nan 4.420 nan 0.000 0.266 118 P C 0.941 178.167 177.300 -0.123 0.000 1.215 118 P CA 0.084 63.058 63.100 -0.209 0.000 0.763 118 P CB 0.329 31.933 31.700 -0.159 0.000 0.806 119 c N 2.023 120.574 118.600 -0.082 0.000 2.432 119 c HA -0.063 4.507 4.570 -0.000 0.000 0.280 119 c C 1.642 175.706 174.090 -0.044 0.000 1.353 119 c CA 0.620 56.899 56.329 -0.082 0.000 1.766 119 c CB -1.444 41.023 42.510 -0.072 0.000 1.924 119 c HN 0.572 nan 8.230 nan 0.000 0.509 120 N N 0.759 119.461 118.700 0.003 0.000 2.398 120 N HA 0.007 4.747 4.740 -0.000 0.000 0.188 120 N C 0.633 176.213 175.510 0.116 0.000 1.122 120 N CA 0.318 53.395 53.050 0.044 0.000 0.866 120 N CB -0.539 37.977 38.487 0.048 0.000 0.970 120 N HN 0.662 nan 8.380 nan 0.000 0.462 121 K N 0.566 121.060 120.400 0.157 0.000 2.792 121 K HA 0.371 4.691 4.320 -0.000 0.000 0.207 121 K C -0.357 176.454 176.600 0.352 0.000 1.103 121 K CA -0.258 56.204 56.287 0.291 0.000 1.048 121 K CB 0.908 33.668 32.500 0.432 0.000 0.777 121 K HN 0.102 nan 8.250 nan 0.000 0.468 122 I N 2.174 122.863 120.570 0.197 0.000 2.371 122 I HA 0.098 4.268 4.170 -0.000 0.000 0.290 122 I C -0.488 175.744 176.117 0.193 0.000 1.028 122 I CA -0.842 60.560 61.300 0.170 0.000 1.345 122 I CB 0.758 38.663 38.000 -0.158 0.000 1.407 122 I HN -0.000 nan 8.210 nan 0.000 0.501 123 L N 8.593 129.987 121.223 0.285 0.000 2.280 123 L HA 0.488 4.828 4.340 -0.000 0.000 0.287 123 L C -0.587 176.445 176.870 0.270 0.000 1.023 123 L CA -0.034 54.934 54.840 0.212 0.000 0.819 123 L CB 0.754 42.971 42.059 0.264 0.000 1.212 123 L HN 0.417 nan 8.230 nan 0.000 0.420 124 L N 5.161 126.448 121.223 0.106 0.000 2.416 124 L HA 0.581 4.921 4.340 -0.000 0.000 0.262 124 L C -0.500 176.352 176.870 -0.031 0.000 1.093 124 L CA -0.594 54.253 54.840 0.012 0.000 0.801 124 L CB 1.097 43.124 42.059 -0.053 0.000 1.191 124 L HN 0.694 nan 8.230 nan 0.000 0.459 125 W N 0.153 121.380 121.300 -0.123 0.000 3.062 125 W HA 0.664 5.324 4.660 0.000 0.000 0.336 125 W C -1.490 174.898 176.519 -0.219 0.000 1.224 125 W CA -0.938 56.289 57.345 -0.198 0.000 1.159 125 W CB 1.536 30.924 29.460 -0.119 0.000 1.454 125 W HN 0.410 nan 8.180 nan 0.000 0.569 126 S N 1.249 117.026 115.700 0.128 0.000 2.614 126 S HA 0.529 4.999 4.470 -0.000 0.000 0.288 126 S C 0.339 175.101 174.600 0.271 0.000 1.137 126 S CA -0.129 58.123 58.200 0.087 0.000 0.992 126 S CB 1.217 64.414 63.200 -0.006 0.000 1.026 126 S HN 0.654 nan 8.310 nan 0.000 0.486 127 R N 1.996 122.705 120.500 0.349 0.000 3.702 127 R HA -0.194 4.146 4.340 -0.000 0.000 0.318 127 R C 0.434 176.804 176.300 0.118 0.000 0.704 127 R CA 2.117 58.347 56.100 0.216 0.000 1.693 127 R CB -1.576 28.773 30.300 0.083 0.000 1.795 127 R HN 0.717 nan 8.270 nan 0.000 0.489 128 I N 2.495 123.129 120.570 0.108 0.000 2.517 128 I HA 0.099 4.269 4.170 -0.000 0.000 0.289 128 I C 1.299 177.140 176.117 -0.460 0.000 1.149 128 I CA -0.149 61.076 61.300 -0.125 0.000 1.189 128 I CB 0.017 37.995 38.000 -0.037 0.000 1.641 128 I HN 0.323 nan 8.210 nan 0.000 0.560 129 K N 0.776 120.590 120.400 -0.978 0.000 2.167 129 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 129 K C 0.938 176.928 176.600 -1.017 0.000 1.052 129 K CA 0.748 56.048 56.287 -1.645 0.000 0.956 129 K CB 0.067 31.072 32.500 -2.492 0.000 0.735 129 K HN 0.235 nan 8.250 nan 0.000 0.451 130 D N 1.853 121.922 120.400 -0.551 0.000 2.127 130 D HA -0.204 4.436 4.640 -0.000 0.000 0.190 130 D C 1.885 178.094 176.300 -0.152 0.000 1.000 130 D CA 1.134 54.970 54.000 -0.274 0.000 0.839 130 D CB -0.289 40.423 40.800 -0.147 0.000 0.955 130 D HN 0.110 nan 8.370 nan 0.000 0.446 131 L N 0.369 121.525 121.223 -0.113 0.000 2.046 131 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 131 L C 2.237 179.170 176.870 0.105 0.000 1.077 131 L CA 1.567 56.425 54.840 0.029 0.000 0.747 131 L CB -0.635 41.449 42.059 0.040 0.000 0.896 131 L HN 0.000 nan 8.230 nan 0.000 0.432 132 A N -0.585 122.220 122.820 -0.025 0.000 1.873 132 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 132 A C 1.912 179.645 177.584 0.249 0.000 1.193 132 A CA 2.050 54.162 52.037 0.126 0.000 0.629 132 A CB -1.119 17.864 19.000 -0.028 0.000 0.826 132 A HN 0.657 nan 8.150 nan 0.000 0.447 133 H N -1.015 118.079 119.070 0.041 0.000 2.353 133 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 133 H C 2.440 177.810 175.328 0.071 0.000 1.090 133 H CA 1.229 57.310 56.048 0.055 0.000 1.327 133 H CB -0.066 29.695 29.762 -0.002 0.000 1.383 133 H HN 0.610 nan 8.280 nan 0.000 0.508 134 Q N 0.193 120.110 119.800 0.194 0.000 2.096 134 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 134 Q C 2.133 178.223 176.000 0.149 0.000 0.982 134 Q CA 1.758 57.646 55.803 0.142 0.000 0.850 134 Q CB -0.227 28.584 28.738 0.122 0.000 0.901 134 Q HN 0.472 nan 8.270 nan 0.000 0.422 135 F N 1.610 121.626 119.950 0.110 0.000 2.051 135 F HA -0.255 4.272 4.527 -0.000 0.000 0.296 135 F C 2.643 178.485 175.800 0.071 0.000 1.122 135 F CA 1.938 60.006 58.000 0.113 0.000 1.201 135 F CB -0.581 38.597 39.000 0.297 0.000 0.978 135 F HN 0.099 nan 8.300 nan 0.000 0.472 136 T N -1.438 113.022 114.554 -0.156 0.000 2.803 136 T HA -0.275 4.075 4.350 -0.000 0.000 0.269 136 T C 1.683 176.237 174.700 -0.243 0.000 1.052 136 T CA 1.756 63.675 62.100 -0.302 0.000 1.136 136 T CB -0.811 68.007 68.868 -0.083 0.000 0.864 136 T HN 0.575 nan 8.240 nan 0.000 0.467 137 Q N 0.373 120.107 119.800 -0.110 0.000 2.364 137 Q HA 0.018 4.358 4.340 -0.000 0.000 0.207 137 Q C 2.447 178.373 176.000 -0.123 0.000 0.970 137 Q CA 0.910 56.663 55.803 -0.083 0.000 0.888 137 Q CB -0.294 28.436 28.738 -0.013 0.000 0.951 137 Q HN 0.497 nan 8.270 nan 0.000 0.469 138 V N 1.105 120.909 119.914 -0.182 0.000 2.283 138 V HA -0.226 3.894 4.120 -0.000 0.000 0.243 138 V C 1.535 177.523 176.094 -0.176 0.000 1.039 138 V CA 2.104 64.301 62.300 -0.172 0.000 1.016 138 V CB -0.216 31.502 31.823 -0.175 0.000 0.650 138 V HN 0.547 nan 8.190 nan 0.000 0.449 139 Q N -1.315 118.341 119.800 -0.239 0.000 2.052 139 Q HA 0.319 4.659 4.340 -0.000 0.000 0.250 139 Q C -0.093 175.787 176.000 -0.200 0.000 0.851 139 Q CA -0.534 55.162 55.803 -0.178 0.000 1.029 139 Q CB 0.305 28.967 28.738 -0.128 0.000 1.274 139 Q HN 0.458 nan 8.270 nan 0.000 0.411 140 R N 0.445 120.772 120.500 -0.288 0.000 3.405 140 R HA -0.204 4.136 4.340 -0.000 0.000 0.258 140 R C -0.168 175.942 176.300 -0.317 0.000 1.030 140 R CA 1.099 56.971 56.100 -0.380 0.000 0.691 140 R CB -2.067 28.064 30.300 -0.281 0.000 1.093 140 R HN 0.390 nan 8.270 nan 0.000 0.448 141 D N -0.208 120.005 120.400 -0.312 0.000 2.309 141 D HA -0.035 4.605 4.640 -0.000 0.000 0.212 141 D C 0.734 176.997 176.300 -0.062 0.000 0.968 141 D CA 1.456 55.369 54.000 -0.144 0.000 0.882 141 D CB 0.191 40.917 40.800 -0.123 0.000 0.918 141 D HN 0.445 nan 8.370 nan 0.000 0.503 142 M N -1.710 117.730 119.600 -0.267 0.000 2.956 142 M HA 0.236 4.716 4.480 -0.000 0.000 0.272 142 M C -1.683 174.342 176.300 -0.459 0.000 1.132 142 M CA -0.596 54.666 55.300 -0.062 0.000 0.805 142 M CB 1.873 34.624 32.600 0.251 0.000 1.639 142 M HN -0.349 nan 8.290 nan 0.000 0.520 143 F N 0.457 120.546 119.950 0.231 0.000 2.507 143 F HA 0.520 5.047 4.527 0.000 0.000 0.328 143 F C 0.682 176.744 175.800 0.437 0.000 1.136 143 F CA -0.655 57.523 58.000 0.296 0.000 0.930 143 F CB 1.925 41.103 39.000 0.298 0.000 1.166 143 F HN 0.523 nan 8.300 nan 0.000 0.436 144 T N -0.351 114.511 114.554 0.514 0.000 2.810 144 T HA 0.242 4.592 4.350 -0.000 0.000 0.277 144 T C 0.944 175.808 174.700 0.274 0.000 0.973 144 T CA -0.702 61.728 62.100 0.550 0.000 0.949 144 T CB 1.020 70.266 68.868 0.630 0.000 1.075 144 T HN 0.539 nan 8.240 nan 0.000 0.537 145 L N 0.397 121.592 121.223 -0.047 0.000 2.131 145 L HA 0.080 4.420 4.340 -0.000 0.000 0.210 145 L C 2.120 178.940 176.870 -0.083 0.000 1.092 145 L CA 1.795 56.230 54.840 -0.676 0.000 0.759 145 L CB -1.280 40.527 42.059 -0.420 0.000 0.903 145 L HN 0.765 nan 8.230 nan 0.000 0.435 146 E N -0.490 119.837 120.200 0.211 0.000 2.511 146 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 146 E C 1.111 177.855 176.600 0.241 0.000 1.066 146 E CA 0.598 57.144 56.400 0.244 0.000 0.871 146 E CB -0.135 29.666 29.700 0.168 0.000 0.863 146 E HN 0.525 nan 8.360 nan 0.000 0.520 147 D N 0.118 120.655 120.400 0.228 0.000 2.349 147 D HA -0.016 4.624 4.640 -0.000 0.000 0.214 147 D C 0.329 176.793 176.300 0.273 0.000 1.063 147 D CA 0.358 54.530 54.000 0.287 0.000 0.847 147 D CB 0.289 41.277 40.800 0.315 0.000 0.933 147 D HN 0.184 nan 8.370 nan 0.000 0.513 148 T N -1.101 113.520 114.554 0.113 0.000 2.909 148 T HA 0.166 4.516 4.350 -0.000 0.000 0.289 148 T C 1.396 175.879 174.700 -0.360 0.000 1.005 148 T CA -0.788 61.292 62.100 -0.032 0.000 1.084 148 T CB 2.134 70.955 68.868 -0.078 0.000 0.975 148 T HN -0.188 nan 8.240 nan 0.000 0.509 149 L N 2.852 123.604 121.223 -0.785 0.000 1.991 149 L HA -0.128 4.212 4.340 -0.000 0.000 0.221 149 L C 2.240 178.898 176.870 -0.354 0.000 1.079 149 L CA 1.851 56.046 54.840 -1.076 0.000 0.778 149 L CB -1.098 40.569 42.059 -0.653 0.000 0.893 149 L HN 0.860 nan 8.230 nan 0.000 0.437 150 L N -1.082 120.029 121.223 -0.187 0.000 2.093 150 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 150 L C 2.538 179.451 176.870 0.072 0.000 1.085 150 L CA 1.123 55.933 54.840 -0.051 0.000 0.755 150 L CB -1.359 40.643 42.059 -0.095 0.000 0.904 150 L HN 0.508 nan 8.230 nan 0.000 0.435 151 G N -1.049 107.787 108.800 0.059 0.000 2.422 151 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 151 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 151 G C 1.510 176.614 174.900 0.341 0.000 1.146 151 G CA 0.581 45.852 45.100 0.285 0.000 0.769 151 G HN 0.346 nan 8.290 nan 0.000 0.547 152 Y N 0.887 121.211 120.300 0.039 0.000 2.181 152 Y HA -0.006 4.544 4.550 -0.000 0.000 0.288 152 Y C 2.608 178.546 175.900 0.065 0.000 1.146 152 Y CA 1.208 59.335 58.100 0.044 0.000 1.164 152 Y CB -0.070 38.346 38.460 -0.074 0.000 0.982 152 Y HN 0.089 nan 8.280 nan 0.000 0.515 153 L N -0.608 120.675 121.223 0.101 0.000 2.083 153 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 153 L C 2.578 179.439 176.870 -0.016 0.000 1.083 153 L CA 1.258 56.107 54.840 0.015 0.000 0.752 153 L CB -0.713 41.389 42.059 0.071 0.000 0.899 153 L HN 0.342 nan 8.230 nan 0.000 0.433 154 A N -1.478 121.379 122.820 0.062 0.000 2.081 154 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 154 A C 0.725 178.611 177.584 0.503 0.000 1.158 154 A CA -0.070 52.046 52.037 0.132 0.000 0.724 154 A CB -0.263 18.538 19.000 -0.331 0.000 0.826 154 A HN 0.279 nan 8.150 nan 0.000 0.463 155 D N 0.829 121.517 120.400 0.481 0.000 2.487 155 D HA 0.156 4.796 4.640 -0.000 0.000 0.243 155 D C -0.050 176.441 176.300 0.318 0.000 1.154 155 D CA 1.043 55.335 54.000 0.487 0.000 0.876 155 D CB 0.143 41.105 40.800 0.269 0.000 1.161 155 D HN 0.241 nan 8.370 nan 0.000 0.478 156 D N 1.168 121.762 120.400 0.323 0.000 2.876 156 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 156 D C -0.245 176.199 176.300 0.240 0.000 1.014 156 D CA 0.531 54.655 54.000 0.207 0.000 1.012 156 D CB -1.193 39.684 40.800 0.128 0.000 1.080 156 D HN 0.378 nan 8.370 nan 0.000 0.438 157 L N 0.022 121.470 121.223 0.375 0.000 2.358 157 L HA 0.589 4.929 4.340 -0.000 0.000 0.268 157 L C 0.801 177.934 176.870 0.439 0.000 1.032 157 L CA -0.187 54.912 54.840 0.431 0.000 0.805 157 L CB 1.847 44.241 42.059 0.559 0.000 1.253 157 L HN -0.207 nan 8.230 nan 0.000 0.452 158 T N -0.111 114.614 114.554 0.286 0.000 2.906 158 T HA 0.683 5.033 4.350 -0.000 0.000 0.295 158 T C -1.625 172.983 174.700 -0.153 0.000 1.061 158 T CA -0.437 61.652 62.100 -0.017 0.000 1.000 158 T CB 1.673 70.497 68.868 -0.074 0.000 1.103 158 T HN 0.659 nan 8.240 nan 0.000 0.486 159 W N 0.519 121.460 121.300 -0.598 0.000 3.499 159 W HA 0.593 5.253 4.660 -0.000 0.000 0.288 159 W C -1.573 174.460 176.519 -0.810 0.000 1.258 159 W CA -1.350 55.404 57.345 -0.984 0.000 1.203 159 W CB -0.114 28.245 29.460 -1.835 0.000 1.325 159 W HN 1.020 nan 8.180 nan 0.000 0.564 160 c N 1.128 119.410 118.600 -0.531 0.000 3.303 160 c HA 1.003 5.573 4.570 -0.000 0.000 0.340 160 c C 0.330 174.465 174.090 0.075 0.000 1.274 160 c CA 0.007 56.143 56.329 -0.322 0.000 1.234 160 c CB 1.384 43.709 42.510 -0.308 0.000 1.532 160 c HN 1.630 nan 8.230 nan 0.000 0.483 161 G N 0.051 109.042 108.800 0.317 0.000 2.971 161 G HA2 0.795 4.755 3.960 -0.000 0.000 0.235 161 G HA3 0.795 4.755 3.960 -0.000 0.000 0.235 161 G C -1.310 173.683 174.900 0.154 0.000 1.351 161 G CA -0.520 44.751 45.100 0.285 0.000 1.039 161 G HN 0.953 nan 8.290 nan 0.000 0.563 162 E N -1.463 118.817 120.200 0.132 0.000 2.343 162 E HA 0.330 4.680 4.350 -0.000 0.000 0.270 162 E C -0.487 176.205 176.600 0.154 0.000 0.895 162 E CA -0.789 55.688 56.400 0.127 0.000 0.767 162 E CB 2.523 32.283 29.700 0.101 0.000 1.248 162 E HN 0.262 nan 8.360 nan 0.000 0.440 163 F N 2.053 122.010 119.950 0.011 0.000 2.710 163 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 163 F C 0.817 176.649 175.800 0.053 0.000 1.137 163 F CA 0.888 58.922 58.000 0.056 0.000 1.444 163 F CB 0.511 39.591 39.000 0.134 0.000 1.111 163 F HN 0.426 nan 8.300 nan 0.000 0.580 164 D N -1.840 118.501 120.400 -0.098 0.000 2.527 164 D HA 0.182 4.822 4.640 -0.000 0.000 0.224 164 D C 0.117 176.344 176.300 -0.122 0.000 1.217 164 D CA 0.191 54.071 54.000 -0.201 0.000 0.819 164 D CB 0.011 40.803 40.800 -0.012 0.000 1.061 164 D HN 0.054 nan 8.370 nan 0.000 0.515 165 T N -0.315 114.191 114.554 -0.081 0.000 2.894 165 T HA 0.313 4.663 4.350 -0.000 0.000 0.309 165 T C 0.237 174.915 174.700 -0.038 0.000 1.208 165 T CA -0.444 61.632 62.100 -0.039 0.000 1.016 165 T CB 1.933 70.805 68.868 0.006 0.000 1.192 165 T HN -0.042 nan 8.240 nan 0.000 0.491 166 S N 1.036 116.718 115.700 -0.031 0.000 2.660 166 S HA 0.299 4.769 4.470 -0.000 0.000 0.227 166 S C 0.409 175.006 174.600 -0.005 0.000 0.948 166 S CA -0.320 57.858 58.200 -0.036 0.000 0.948 166 S CB -0.205 62.969 63.200 -0.043 0.000 0.779 166 S HN 0.428 nan 8.310 nan 0.000 0.487 167 K N 0.900 121.318 120.400 0.031 0.000 2.106 167 K HA 0.508 4.828 4.320 -0.000 0.000 0.246 167 K C -0.318 176.337 176.600 0.092 0.000 0.987 167 K CA -0.782 55.552 56.287 0.079 0.000 0.904 167 K CB 1.155 33.718 32.500 0.104 0.000 1.071 167 K HN 0.209 nan 8.250 nan 0.000 0.453 168 I N 1.968 122.609 120.570 0.118 0.000 2.474 168 I HA -0.019 4.151 4.170 -0.000 0.000 0.287 168 I C 0.424 176.498 176.117 -0.072 0.000 1.048 168 I CA -0.338 60.980 61.300 0.031 0.000 1.383 168 I CB 0.513 38.469 38.000 -0.074 0.000 1.412 168 I HN 0.434 nan 8.210 nan 0.000 0.531 169 N N 5.905 124.548 118.700 -0.096 0.000 2.521 169 N HA 0.109 4.849 4.740 -0.000 0.000 0.236 169 N C 0.056 175.479 175.510 -0.146 0.000 1.067 169 N CA -0.011 53.020 53.050 -0.031 0.000 0.939 169 N CB 0.304 38.830 38.487 0.064 0.000 1.201 169 N HN 0.358 nan 8.380 nan 0.000 0.511 170 Y N 0.859 121.205 120.300 0.076 0.000 2.546 170 Y HA 0.093 4.643 4.550 -0.000 0.000 0.287 170 Y C 1.987 177.918 175.900 0.051 0.000 1.158 170 Y CA 0.303 58.439 58.100 0.060 0.000 1.307 170 Y CB 0.486 38.985 38.460 0.065 0.000 1.036 170 Y HN 0.479 nan 8.280 nan 0.000 0.532 171 Q N -0.129 119.766 119.800 0.159 0.000 2.226 171 Q HA 0.105 4.445 4.340 -0.000 0.000 0.199 171 Q C 0.586 176.644 176.000 0.097 0.000 0.945 171 Q CA 1.044 56.915 55.803 0.113 0.000 0.861 171 Q CB 0.450 29.237 28.738 0.080 0.000 0.953 171 Q HN 0.414 nan 8.270 nan 0.000 0.490 172 S N -1.538 114.238 115.700 0.128 0.000 2.567 172 S HA 0.555 5.025 4.470 -0.000 0.000 0.270 172 S C -0.969 173.762 174.600 0.218 0.000 1.152 172 S CA -0.992 57.306 58.200 0.164 0.000 0.835 172 S CB 1.586 64.901 63.200 0.191 0.000 1.115 172 S HN 0.170 nan 8.310 nan 0.000 0.459 173 c N 1.716 120.370 118.600 0.090 0.000 2.802 173 c HA 0.774 5.344 4.570 -0.000 0.000 0.307 173 c C -2.720 171.209 174.090 -0.268 0.000 1.222 173 c CA -1.373 54.851 56.329 -0.175 0.000 1.580 173 c CB 1.629 43.985 42.510 -0.257 0.000 2.119 173 c HN 0.752 nan 8.230 nan 0.000 0.479 174 P HA 0.094 nan 4.420 nan 0.000 0.265 174 P C -0.862 176.329 177.300 -0.181 0.000 1.193 174 P CA 0.477 63.268 63.100 -0.515 0.000 0.765 174 P CB 0.335 31.563 31.700 -0.787 0.000 0.823 175 D N 1.908 122.293 120.400 -0.025 0.000 2.308 175 D HA 0.025 4.665 4.640 -0.000 0.000 0.251 175 D C 0.829 177.178 176.300 0.080 0.000 1.127 175 D CA -0.236 53.791 54.000 0.047 0.000 0.876 175 D CB 0.346 41.196 40.800 0.083 0.000 1.176 175 D HN 0.348 nan 8.370 nan 0.000 0.446 176 W N 4.541 125.803 121.300 -0.064 0.000 2.325 176 W HA -0.191 4.469 4.660 -0.000 0.000 0.299 176 W C 1.774 178.277 176.519 -0.027 0.000 1.215 176 W CA 1.234 58.549 57.345 -0.050 0.000 1.244 176 W CB 0.135 29.573 29.460 -0.036 0.000 1.140 176 W HN 0.456 nan 8.180 nan 0.000 0.523 177 R N -0.354 120.272 120.500 0.210 0.000 2.052 177 R HA -0.058 4.282 4.340 -0.000 0.000 0.224 177 R C 2.110 178.379 176.300 -0.052 0.000 1.149 177 R CA 1.473 57.592 56.100 0.032 0.000 0.962 177 R CB -0.385 30.031 30.300 0.194 0.000 0.856 177 R HN -0.111 nan 8.270 nan 0.000 0.433 178 K N 0.084 120.499 120.400 0.024 0.000 2.296 178 K HA -0.021 4.299 4.320 -0.000 0.000 0.200 178 K C 1.062 177.679 176.600 0.027 0.000 1.048 178 K CA 1.130 57.432 56.287 0.026 0.000 0.966 178 K CB 0.200 32.736 32.500 0.060 0.000 0.754 178 K HN 0.178 nan 8.250 nan 0.000 0.466 179 D N -1.314 119.097 120.400 0.017 0.000 3.012 179 D HA 0.139 4.779 4.640 -0.000 0.000 0.284 179 D C 0.287 176.563 176.300 -0.041 0.000 1.259 179 D CA 0.811 54.846 54.000 0.058 0.000 1.036 179 D CB 0.460 41.326 40.800 0.111 0.000 1.167 179 D HN 0.266 nan 8.370 nan 0.000 0.429 180 c N -0.392 118.124 118.600 -0.141 0.000 3.284 180 c HA 0.533 5.103 4.570 -0.000 0.000 0.338 180 c C 1.308 175.235 174.090 -0.272 0.000 1.237 180 c CA -0.399 55.812 56.329 -0.197 0.000 1.276 180 c CB 1.092 43.519 42.510 -0.138 0.000 1.601 180 c HN 0.274 nan 8.230 nan 0.000 0.494 181 S N 0.110 115.597 115.700 -0.356 0.000 2.478 181 S HA 0.002 4.472 4.470 -0.000 0.000 0.222 181 S C 0.513 175.106 174.600 -0.013 0.000 1.008 181 S CA 0.709 58.687 58.200 -0.370 0.000 0.928 181 S CB -0.509 62.377 63.200 -0.523 0.000 0.781 181 S HN 0.795 nan 8.310 nan 0.000 0.518 182 N N 4.019 122.693 118.700 -0.044 0.000 2.802 182 N HA 0.180 4.920 4.740 -0.000 0.000 0.288 182 N C -0.317 175.200 175.510 0.012 0.000 1.268 182 N CA -0.099 52.963 53.050 0.019 0.000 1.035 182 N CB -0.323 38.162 38.487 -0.003 0.000 1.353 182 N HN 0.749 nan 8.380 nan 0.000 0.522 183 N N -1.040 117.661 118.700 0.001 0.000 2.478 183 N HA 0.335 5.075 4.740 -0.000 0.000 0.275 183 N C -2.192 173.307 175.510 -0.020 0.000 1.221 183 N CA -1.322 51.682 53.050 -0.078 0.000 0.979 183 N CB 1.419 39.797 38.487 -0.182 0.000 1.202 183 N HN -0.257 nan 8.380 nan 0.000 0.564 184 P HA -0.080 nan 4.420 nan 0.000 0.216 184 P C 1.665 178.949 177.300 -0.026 0.000 1.153 184 P CA 0.884 63.995 63.100 0.017 0.000 0.848 184 P CB 0.220 31.775 31.700 -0.240 0.000 0.787 185 V N -0.525 119.061 119.914 -0.545 0.000 2.255 185 V HA -0.198 3.921 4.120 -0.000 0.000 0.243 185 V C 2.378 178.491 176.094 0.031 0.000 1.038 185 V CA 2.288 64.222 62.300 -0.612 0.000 1.008 185 V CB -1.473 29.936 31.823 -0.690 0.000 0.645 185 V HN 0.117 nan 8.190 nan 0.000 0.449 186 S N 0.036 115.782 115.700 0.076 0.000 2.365 186 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 186 S C 1.992 176.727 174.600 0.225 0.000 1.039 186 S CA 1.714 60.037 58.200 0.205 0.000 1.033 186 S CB -0.338 63.052 63.200 0.316 0.000 0.887 186 S HN 0.358 nan 8.310 nan 0.000 0.447 187 V N 1.191 121.239 119.914 0.223 0.000 2.358 187 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 187 V C 1.819 177.995 176.094 0.138 0.000 1.047 187 V CA 1.757 64.200 62.300 0.238 0.000 1.035 187 V CB -0.743 31.273 31.823 0.321 0.000 0.658 187 V HN 0.527 nan 8.190 nan 0.000 0.452 188 F N -0.033 119.829 119.950 -0.146 0.000 2.069 188 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 188 F C 2.061 177.604 175.800 -0.428 0.000 1.113 188 F CA 1.955 59.524 58.000 -0.718 0.000 1.214 188 F CB -0.433 38.144 39.000 -0.706 0.000 0.978 188 F HN 0.154 nan 8.300 nan 0.000 0.474 189 W N 0.995 122.310 121.300 0.025 0.000 2.363 189 W HA -0.129 4.531 4.660 0.000 0.000 0.296 189 W C 2.674 179.093 176.519 -0.167 0.000 1.212 189 W CA 1.423 58.712 57.345 -0.093 0.000 1.260 189 W CB -0.401 29.095 29.460 0.060 0.000 1.131 189 W HN -0.028 nan 8.180 nan 0.000 0.530 190 K N -0.157 120.313 120.400 0.117 0.000 2.057 190 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 190 K C 1.792 178.379 176.600 -0.023 0.000 1.049 190 K CA 2.020 58.341 56.287 0.057 0.000 0.931 190 K CB -0.342 32.208 32.500 0.083 0.000 0.714 190 K HN -0.004 nan 8.250 nan 0.000 0.440 191 T N 0.854 115.340 114.554 -0.114 0.000 2.737 191 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 191 T C 1.876 176.447 174.700 -0.215 0.000 1.038 191 T CA 1.601 63.612 62.100 -0.149 0.000 1.144 191 T CB -0.261 68.494 68.868 -0.188 0.000 0.866 191 T HN 0.291 nan 8.240 nan 0.000 0.434 192 V N 1.523 121.179 119.914 -0.429 0.000 2.548 192 V HA -0.082 4.038 4.120 -0.000 0.000 0.249 192 V C 2.563 178.583 176.094 -0.123 0.000 1.055 192 V CA 1.835 63.896 62.300 -0.398 0.000 1.065 192 V CB -1.306 30.036 31.823 -0.802 0.000 0.681 192 V HN 0.574 nan 8.190 nan 0.000 0.462 193 S N 1.574 117.257 115.700 -0.029 0.000 2.406 193 S HA -0.223 4.247 4.470 -0.000 0.000 0.228 193 S C 2.239 176.907 174.600 0.112 0.000 1.020 193 S CA 1.299 59.561 58.200 0.104 0.000 0.965 193 S CB -0.704 62.563 63.200 0.112 0.000 0.798 193 S HN 0.763 nan 8.310 nan 0.000 0.488 194 R N 1.517 122.045 120.500 0.047 0.000 2.081 194 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 194 R C 2.467 178.795 176.300 0.046 0.000 1.131 194 R CA 1.399 57.523 56.100 0.039 0.000 0.960 194 R CB -0.299 30.012 30.300 0.018 0.000 0.856 194 R HN 0.429 nan 8.270 nan 0.000 0.436 195 R N -0.558 119.965 120.500 0.038 0.000 2.096 195 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 195 R C 2.216 178.583 176.300 0.112 0.000 1.127 195 R CA 1.507 57.635 56.100 0.046 0.000 0.968 195 R CB -0.569 29.740 30.300 0.015 0.000 0.861 195 R HN 0.196 nan 8.270 nan 0.000 0.440 196 F N 1.588 121.525 119.950 -0.022 0.000 2.134 196 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 196 F C 2.280 178.086 175.800 0.011 0.000 1.097 196 F CA 1.231 59.233 58.000 0.004 0.000 1.264 196 F CB -0.508 38.510 39.000 0.029 0.000 1.001 196 F HN 0.005 nan 8.300 nan 0.000 0.479 197 A N -0.312 122.539 122.820 0.050 0.000 1.929 197 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 197 A C 2.108 179.646 177.584 -0.076 0.000 1.176 197 A CA 1.478 53.486 52.037 -0.048 0.000 0.628 197 A CB -0.776 18.238 19.000 0.023 0.000 0.816 197 A HN 0.489 nan 8.150 nan 0.000 0.444 198 E N -0.236 119.944 120.200 -0.033 0.000 2.265 198 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 198 E C 1.985 178.551 176.600 -0.056 0.000 0.996 198 E CA 0.742 57.121 56.400 -0.034 0.000 0.832 198 E CB -0.186 29.507 29.700 -0.011 0.000 0.756 198 E HN 0.628 nan 8.360 nan 0.000 0.491 199 A N 1.199 123.970 122.820 -0.082 0.000 2.123 199 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 199 A C 1.279 178.780 177.584 -0.139 0.000 1.152 199 A CA 0.419 52.399 52.037 -0.095 0.000 0.728 199 A CB 0.024 18.979 19.000 -0.075 0.000 0.814 199 A HN 0.208 nan 8.150 nan 0.000 0.464 200 A N -0.496 122.215 122.820 -0.182 0.000 2.407 200 A HA 0.480 4.800 4.320 -0.000 0.000 0.248 200 A C 0.442 177.964 177.584 -0.104 0.000 1.082 200 A CA 0.308 52.239 52.037 -0.176 0.000 0.785 200 A CB -0.450 18.431 19.000 -0.197 0.000 1.020 200 A HN 1.413 nan 8.150 nan 0.000 0.489 201 c N 0.211 118.762 118.600 -0.082 0.000 3.291 201 c HA 0.872 5.442 4.570 -0.000 0.000 0.316 201 c C -0.060 174.005 174.090 -0.042 0.000 1.391 201 c CA -0.119 56.177 56.329 -0.055 0.000 1.394 201 c CB 0.843 43.328 42.510 -0.042 0.000 1.744 201 c HN 1.080 nan 8.230 nan 0.000 0.461 202 D N 0.074 120.454 120.400 -0.034 0.000 4.089 202 D HA -0.197 4.443 4.640 -0.000 0.000 0.141 202 D C -0.342 175.929 176.300 -0.048 0.000 0.858 202 D CA 1.593 55.578 54.000 -0.026 0.000 1.094 202 D CB -1.321 39.477 40.800 -0.003 0.000 0.550 202 D HN 0.955 nan 8.370 nan 0.000 0.562 203 V N 1.385 121.272 119.914 -0.045 0.000 2.364 203 V HA 0.454 4.574 4.120 -0.000 0.000 0.272 203 V C 0.322 176.317 176.094 -0.165 0.000 1.036 203 V CA -0.547 61.673 62.300 -0.133 0.000 0.880 203 V CB 1.401 33.144 31.823 -0.133 0.000 0.991 203 V HN 0.308 nan 8.190 nan 0.000 0.460 204 V N 5.235 125.015 119.914 -0.222 0.000 2.532 204 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 204 V C -0.312 175.558 176.094 -0.373 0.000 1.041 204 V CA -0.644 61.549 62.300 -0.177 0.000 0.926 204 V CB 1.563 33.317 31.823 -0.114 0.000 0.992 204 V HN 0.900 nan 8.190 nan 0.000 0.457 205 H N 1.622 120.551 119.070 -0.236 0.000 2.533 205 H HA 0.785 5.341 4.556 -0.000 0.000 0.343 205 H C -0.614 174.465 175.328 -0.415 0.000 1.160 205 H CA -0.511 55.253 56.048 -0.473 0.000 1.218 205 H CB 2.011 31.277 29.762 -0.828 0.000 1.566 205 H HN 0.464 nan 8.280 nan 0.000 0.522 206 V N 3.328 123.009 119.914 -0.389 0.000 2.733 206 V HA 0.322 4.442 4.120 -0.000 0.000 0.306 206 V C -1.035 174.882 176.094 -0.295 0.000 1.084 206 V CA -0.735 61.362 62.300 -0.339 0.000 0.905 206 V CB 1.590 33.138 31.823 -0.457 0.000 1.010 206 V HN 0.717 nan 8.190 nan 0.000 0.424 207 M N 7.074 126.579 119.600 -0.157 0.000 2.146 207 M HA 0.512 4.992 4.480 -0.000 0.000 0.357 207 M C -1.057 175.228 176.300 -0.026 0.000 1.261 207 M CA -0.049 55.234 55.300 -0.028 0.000 1.106 207 M CB 1.067 33.703 32.600 0.060 0.000 1.612 207 M HN 0.448 nan 8.290 nan 0.000 0.470 208 L N 1.657 122.875 121.223 -0.008 0.000 2.354 208 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 208 L C -0.125 176.749 176.870 0.006 0.000 1.005 208 L CA -0.956 53.889 54.840 0.007 0.000 0.819 208 L CB 1.877 43.960 42.059 0.040 0.000 1.311 208 L HN 0.507 nan 8.230 nan 0.000 0.423 209 D N 1.413 121.819 120.400 0.010 0.000 2.402 209 D HA 0.106 4.746 4.640 -0.000 0.000 0.235 209 D C 1.127 177.405 176.300 -0.036 0.000 1.226 209 D CA 0.018 54.010 54.000 -0.013 0.000 0.918 209 D CB 1.552 42.349 40.800 -0.004 0.000 1.043 209 D HN 0.694 nan 8.370 nan 0.000 0.506 210 G N 2.167 110.920 108.800 -0.079 0.000 2.586 210 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 210 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 210 G C 1.348 176.167 174.900 -0.135 0.000 1.128 210 G CA 0.857 45.862 45.100 -0.158 0.000 0.774 210 G HN 0.504 nan 8.290 nan 0.000 0.543 211 S N -0.473 115.180 115.700 -0.077 0.000 2.503 211 S HA 0.259 4.729 4.470 -0.000 0.000 0.217 211 S C 1.122 175.701 174.600 -0.034 0.000 0.999 211 S CA -0.438 57.731 58.200 -0.051 0.000 0.914 211 S CB 0.387 63.569 63.200 -0.029 0.000 0.782 211 S HN 0.097 nan 8.310 nan 0.000 0.520 212 R N 1.808 122.290 120.500 -0.029 0.000 2.641 212 R HA 0.354 4.694 4.340 -0.000 0.000 0.269 212 R C 1.339 177.629 176.300 -0.017 0.000 1.074 212 R CA -0.156 55.933 56.100 -0.019 0.000 1.133 212 R CB -0.026 30.266 30.300 -0.014 0.000 1.029 212 R HN 0.221 nan 8.270 nan 0.000 0.488 213 S N 1.057 116.749 115.700 -0.013 0.000 2.400 213 S HA -0.121 4.349 4.470 -0.000 0.000 0.232 213 S C 0.166 174.762 174.600 -0.008 0.000 1.025 213 S CA 1.575 59.769 58.200 -0.010 0.000 0.993 213 S CB 0.122 63.317 63.200 -0.008 0.000 0.808 213 S HN 0.299 nan 8.310 nan 0.000 0.478 214 K N 0.695 121.087 120.400 -0.014 0.000 2.527 214 K HA 0.394 4.714 4.320 -0.000 0.000 0.240 214 K C 0.353 176.955 176.600 0.004 0.000 0.989 214 K CA -0.144 56.135 56.287 -0.014 0.000 0.985 214 K CB 1.071 33.538 32.500 -0.054 0.000 1.221 214 K HN 0.111 nan 8.250 nan 0.000 0.458 215 I N 1.654 122.247 120.570 0.040 0.000 2.179 215 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 215 I C 0.782 176.985 176.117 0.144 0.000 1.088 215 I CA 1.177 62.514 61.300 0.062 0.000 1.357 215 I CB 0.041 38.071 38.000 0.050 0.000 1.051 215 I HN 0.409 nan 8.210 nan 0.000 0.409 216 F N 1.998 121.975 119.950 0.045 0.000 2.415 216 F HA 0.368 4.895 4.527 -0.000 0.000 0.348 216 F C -0.416 175.423 175.800 0.065 0.000 1.119 216 F CA -1.153 56.900 58.000 0.088 0.000 1.069 216 F CB 0.573 39.631 39.000 0.096 0.000 1.124 216 F HN -0.153 nan 8.300 nan 0.000 0.472 217 D N 6.152 126.141 120.400 -0.684 0.000 2.441 217 D HA 0.163 4.803 4.640 -0.000 0.000 0.231 217 D C 0.706 176.471 176.300 -0.891 0.000 1.073 217 D CA -0.396 53.238 54.000 -0.609 0.000 0.850 217 D CB 1.287 41.926 40.800 -0.268 0.000 1.062 217 D HN 0.752 nan 8.370 nan 0.000 0.524 218 K N 1.887 121.791 120.400 -0.828 0.000 2.281 218 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 218 K C 0.129 176.591 176.600 -0.230 0.000 1.046 218 K CA 0.943 56.948 56.287 -0.470 0.000 0.938 218 K CB 0.347 32.762 32.500 -0.142 0.000 0.737 218 K HN 0.206 nan 8.250 nan 0.000 0.458 219 D N 1.530 121.805 120.400 -0.207 0.000 2.349 219 D HA 0.005 4.645 4.640 -0.000 0.000 0.214 219 D C 0.371 176.586 176.300 -0.141 0.000 1.063 219 D CA 0.219 54.151 54.000 -0.113 0.000 0.847 219 D CB 0.445 41.212 40.800 -0.054 0.000 0.933 219 D HN 0.325 nan 8.370 nan 0.000 0.513 220 S N -0.630 114.968 115.700 -0.169 0.000 2.634 220 S HA 0.126 4.596 4.470 -0.000 0.000 0.261 220 S C 1.545 176.068 174.600 -0.128 0.000 1.271 220 S CA -0.327 57.785 58.200 -0.147 0.000 0.985 220 S CB 1.331 64.485 63.200 -0.078 0.000 0.968 220 S HN -0.062 nan 8.310 nan 0.000 0.568 221 T N 0.744 115.213 114.554 -0.142 0.000 2.746 221 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 221 T C 1.265 175.941 174.700 -0.040 0.000 1.039 221 T CA 1.580 63.610 62.100 -0.117 0.000 1.142 221 T CB -0.622 68.150 68.868 -0.160 0.000 0.866 221 T HN 0.601 nan 8.240 nan 0.000 0.444 222 F N 2.470 122.338 119.950 -0.137 0.000 2.075 222 F HA 0.044 4.571 4.527 -0.000 0.000 0.297 222 F C 2.402 178.229 175.800 0.044 0.000 1.113 222 F CA 1.321 59.276 58.000 -0.075 0.000 1.218 222 F CB -1.020 37.945 39.000 -0.059 0.000 0.984 222 F HN 0.154 nan 8.300 nan 0.000 0.472 223 G N -1.121 107.595 108.800 -0.140 0.000 2.422 223 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 223 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 223 G C 1.562 176.446 174.900 -0.026 0.000 1.140 223 G CA 1.096 46.108 45.100 -0.147 0.000 0.775 223 G HN 0.549 nan 8.290 nan 0.000 0.545 224 S N -1.418 114.268 115.700 -0.023 0.000 2.505 224 S HA 0.296 4.766 4.470 -0.000 0.000 0.216 224 S C 1.659 176.302 174.600 0.071 0.000 1.018 224 S CA 0.612 58.843 58.200 0.051 0.000 0.911 224 S CB 0.682 63.879 63.200 -0.005 0.000 0.818 224 S HN 0.063 nan 8.310 nan 0.000 0.497 225 V N 1.309 121.234 119.914 0.017 0.000 3.001 225 V HA 0.235 4.355 4.120 -0.000 0.000 0.228 225 V C 2.287 178.376 176.094 -0.009 0.000 1.204 225 V CA 0.794 63.109 62.300 0.024 0.000 1.247 225 V CB -0.515 31.316 31.823 0.014 0.000 1.093 225 V HN 0.276 nan 8.190 nan 0.000 0.504 226 E N 0.349 120.512 120.200 -0.062 0.000 2.077 226 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 226 E C 2.114 178.613 176.600 -0.169 0.000 0.989 226 E CA 1.494 57.867 56.400 -0.045 0.000 0.800 226 E CB -0.187 29.572 29.700 0.098 0.000 0.746 226 E HN 0.336 nan 8.360 nan 0.000 0.452 227 V N 0.951 120.599 119.914 -0.443 0.000 2.626 227 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 227 V C 1.283 177.084 176.094 -0.489 0.000 1.067 227 V CA 1.613 63.579 62.300 -0.557 0.000 1.081 227 V CB -0.311 30.978 31.823 -0.891 0.000 0.686 227 V HN 0.387 nan 8.190 nan 0.000 0.468 228 H N -0.216 118.765 119.070 -0.148 0.000 2.539 228 H HA 0.237 4.793 4.556 -0.000 0.000 0.269 228 H C 0.970 176.261 175.328 -0.062 0.000 0.980 228 H CA 0.423 56.417 56.048 -0.089 0.000 1.152 228 H CB 0.175 29.896 29.762 -0.069 0.000 1.407 228 H HN 0.514 nan 8.280 nan 0.000 0.564 229 N N 0.603 119.298 118.700 -0.007 0.000 2.187 229 N HA 0.085 4.824 4.740 -0.000 0.000 0.212 229 N C 0.093 175.583 175.510 -0.032 0.000 1.152 229 N CA -0.016 53.030 53.050 -0.006 0.000 0.872 229 N CB 1.481 39.973 38.487 0.009 0.000 1.025 229 N HN 0.204 nan 8.380 nan 0.000 0.514 230 L N 2.304 123.491 121.223 -0.060 0.000 2.410 230 L HA 0.084 4.424 4.340 -0.000 0.000 0.273 230 L C 0.508 177.348 176.870 -0.050 0.000 1.144 230 L CA -0.042 54.761 54.840 -0.061 0.000 0.863 230 L CB 0.508 42.522 42.059 -0.075 0.000 1.140 230 L HN -0.131 nan 8.230 nan 0.000 0.463 231 Q N 5.136 124.910 119.800 -0.044 0.000 2.295 231 Q HA 0.169 4.509 4.340 -0.000 0.000 0.259 231 Q C -1.710 174.270 176.000 -0.033 0.000 0.976 231 Q CA -1.863 53.920 55.803 -0.034 0.000 0.923 231 Q CB 1.161 29.881 28.738 -0.030 0.000 1.185 231 Q HN 0.362 nan 8.270 nan 0.000 0.410 232 P HA -0.196 nan 4.420 nan 0.000 0.217 232 P C 0.507 177.793 177.300 -0.022 0.000 1.148 232 P CA 1.385 64.470 63.100 -0.025 0.000 0.828 232 P CB 0.451 32.139 31.700 -0.019 0.000 0.783 233 E N -0.761 119.427 120.200 -0.021 0.000 2.274 233 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 233 E C 1.660 178.248 176.600 -0.021 0.000 0.996 233 E CA 1.109 57.498 56.400 -0.018 0.000 0.840 233 E CB -0.303 29.388 29.700 -0.016 0.000 0.772 233 E HN 0.328 nan 8.360 nan 0.000 0.491 234 K N -0.638 119.746 120.400 -0.026 0.000 2.367 234 K HA 0.209 4.529 4.320 -0.000 0.000 0.198 234 K C -0.108 176.472 176.600 -0.034 0.000 1.132 234 K CA 0.054 56.323 56.287 -0.030 0.000 0.941 234 K CB 1.049 33.528 32.500 -0.035 0.000 1.052 234 K HN -0.158 nan 8.250 nan 0.000 0.507 235 V N 3.069 122.959 119.914 -0.039 0.000 2.406 235 V HA 0.062 4.182 4.120 -0.000 0.000 0.272 235 V C 0.920 176.990 176.094 -0.041 0.000 1.043 235 V CA -0.072 62.200 62.300 -0.047 0.000 0.915 235 V CB 1.326 33.116 31.823 -0.054 0.000 0.988 235 V HN 0.271 nan 8.190 nan 0.000 0.466 236 Q N 2.883 122.658 119.800 -0.042 0.000 2.089 236 Q HA 0.044 4.384 4.340 -0.000 0.000 0.195 236 Q C 0.224 176.198 176.000 -0.044 0.000 0.963 236 Q CA 1.063 56.844 55.803 -0.036 0.000 0.834 236 Q CB 0.676 29.396 28.738 -0.030 0.000 0.906 236 Q HN 0.768 nan 8.270 nan 0.000 0.452 237 T N 0.532 115.043 114.554 -0.072 0.000 2.923 237 T HA 0.421 4.771 4.350 -0.000 0.000 0.311 237 T C -1.656 172.962 174.700 -0.137 0.000 1.183 237 T CA -0.599 61.445 62.100 -0.093 0.000 1.020 237 T CB 1.770 70.565 68.868 -0.121 0.000 1.165 237 T HN 0.121 nan 8.240 nan 0.000 0.482 238 L N 2.821 123.978 121.223 -0.111 0.000 2.298 238 L HA 0.634 4.974 4.340 -0.000 0.000 0.284 238 L C -0.206 176.477 176.870 -0.312 0.000 1.013 238 L CA -0.355 54.398 54.840 -0.144 0.000 0.824 238 L CB 1.085 43.162 42.059 0.031 0.000 1.221 238 L HN 0.725 nan 8.230 nan 0.000 0.418 239 E N 4.262 124.193 120.200 -0.447 0.000 2.133 239 E HA 0.713 5.063 4.350 -0.000 0.000 0.274 239 E C -1.215 175.121 176.600 -0.441 0.000 0.930 239 E CA -0.760 55.340 56.400 -0.500 0.000 0.770 239 E CB 1.420 30.863 29.700 -0.427 0.000 1.104 239 E HN 0.817 nan 8.360 nan 0.000 0.403 240 A N 4.772 127.353 122.820 -0.399 0.000 2.301 240 A HA 0.457 4.777 4.320 -0.000 0.000 0.312 240 A C -1.358 176.241 177.584 0.025 0.000 1.182 240 A CA -0.632 51.298 52.037 -0.178 0.000 0.826 240 A CB 0.467 19.478 19.000 0.018 0.000 1.134 240 A HN 0.613 nan 8.150 nan 0.000 0.501 241 W N 2.521 123.739 121.300 -0.136 0.000 2.361 241 W HA 0.482 5.142 4.660 0.000 0.000 0.314 241 W C -0.864 175.554 176.519 -0.167 0.000 1.041 241 W CA -1.133 56.098 57.345 -0.191 0.000 1.241 241 W CB 1.165 30.449 29.460 -0.294 0.000 1.279 241 W HN 0.342 nan 8.180 nan 0.000 0.436 242 V N 6.142 126.090 119.914 0.056 0.000 2.368 242 V HA 0.247 4.367 4.120 -0.000 0.000 0.266 242 V C 0.370 176.455 176.094 -0.015 0.000 1.045 242 V CA -0.639 61.662 62.300 0.002 0.000 0.899 242 V CB 0.429 32.241 31.823 -0.019 0.000 1.006 242 V HN 0.272 nan 8.190 nan 0.000 0.470 243 I N 5.392 125.945 120.570 -0.029 0.000 2.337 243 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 243 I C 0.571 176.696 176.117 0.013 0.000 1.046 243 I CA -0.238 61.049 61.300 -0.021 0.000 1.324 243 I CB 0.205 38.179 38.000 -0.044 0.000 1.409 243 I HN 0.574 nan 8.210 nan 0.000 0.494 244 H N 5.330 124.334 119.070 -0.109 0.000 2.767 244 H HA 0.080 4.636 4.556 -0.000 0.000 0.316 244 H C 1.022 176.338 175.328 -0.020 0.000 1.059 244 H CA -0.135 55.881 56.048 -0.054 0.000 1.461 244 H CB 1.538 31.282 29.762 -0.030 0.000 1.475 244 H HN 0.877 nan 8.280 nan 0.000 0.531 245 G N 3.024 111.864 108.800 0.067 0.000 2.453 245 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.215 245 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.215 245 G C 1.055 176.002 174.900 0.078 0.000 1.147 245 G CA 0.276 45.408 45.100 0.053 0.000 0.802 245 G HN 0.719 nan 8.290 nan 0.000 0.535 246 G N 0.301 109.162 108.800 0.101 0.000 2.349 246 G HA2 0.161 4.121 3.960 -0.000 0.000 0.232 246 G HA3 0.161 4.121 3.960 -0.000 0.000 0.232 246 G C 0.020 174.993 174.900 0.121 0.000 1.240 246 G CA -0.510 44.660 45.100 0.118 0.000 0.870 246 G HN 0.385 nan 8.290 nan 0.000 0.528 247 R N 2.858 123.408 120.500 0.083 0.000 2.345 247 R HA 0.138 4.478 4.340 -0.000 0.000 0.331 247 R C 0.974 177.310 176.300 0.059 0.000 1.067 247 R CA 0.316 56.452 56.100 0.060 0.000 0.962 247 R CB 0.226 30.550 30.300 0.041 0.000 0.987 247 R HN 0.929 nan 8.270 nan 0.000 0.451 248 E N 1.206 121.436 120.200 0.050 0.000 3.361 248 E HA -0.317 4.033 4.350 -0.000 0.000 0.443 248 E C -0.169 176.440 176.600 0.014 0.000 1.573 248 E CA 2.055 58.468 56.400 0.020 0.000 1.190 248 E CB -0.732 28.967 29.700 -0.002 0.000 1.374 248 E HN 0.811 nan 8.360 nan 0.000 0.442 249 D N 2.190 122.587 120.400 -0.005 0.000 2.671 249 D HA 0.202 4.842 4.640 -0.000 0.000 0.228 249 D C -0.431 175.897 176.300 0.048 0.000 1.102 249 D CA 0.234 54.217 54.000 -0.029 0.000 1.044 249 D CB 0.590 41.365 40.800 -0.041 0.000 1.113 249 D HN 0.082 nan 8.370 nan 0.000 0.480 250 S N 0.571 116.359 115.700 0.146 0.000 2.681 250 S HA 0.421 4.890 4.470 -0.000 0.000 0.270 250 S C 0.506 175.283 174.600 0.295 0.000 1.209 250 S CA -0.746 57.611 58.200 0.262 0.000 0.988 250 S CB 0.818 64.314 63.200 0.493 0.000 1.006 250 S HN 0.274 nan 8.310 nan 0.000 0.558 251 R N 1.360 122.019 120.500 0.265 0.000 2.801 251 R HA 0.202 4.542 4.340 -0.000 0.000 0.273 251 R C -0.196 176.312 176.300 0.347 0.000 1.080 251 R CA -0.341 55.894 56.100 0.226 0.000 1.197 251 R CB 0.152 30.531 30.300 0.132 0.000 1.109 251 R HN 0.444 nan 8.270 nan 0.000 0.535 252 D N 1.271 121.818 120.400 0.245 0.000 2.470 252 D HA 0.017 4.657 4.640 -0.000 0.000 0.226 252 D C 0.543 176.928 176.300 0.143 0.000 1.196 252 D CA 0.109 54.246 54.000 0.228 0.000 0.979 252 D CB 0.167 41.068 40.800 0.167 0.000 1.059 252 D HN 0.431 nan 8.370 nan 0.000 0.515 253 L N 2.127 123.422 121.223 0.120 0.000 2.456 253 L HA -0.113 4.227 4.340 -0.000 0.000 0.224 253 L C 2.177 179.073 176.870 0.044 0.000 1.148 253 L CA 0.144 54.994 54.840 0.017 0.000 0.825 253 L CB -0.251 41.714 42.059 -0.157 0.000 0.937 253 L HN 0.469 nan 8.230 nan 0.000 0.450 254 c N -0.109 118.535 118.600 0.073 0.000 2.437 254 c HA -0.079 4.491 4.570 -0.000 0.000 0.283 254 c C 2.380 176.534 174.090 0.107 0.000 1.424 254 c CA 0.317 56.707 56.329 0.102 0.000 1.782 254 c CB -0.641 41.927 42.510 0.097 0.000 1.833 254 c HN 0.544 nan 8.230 nan 0.000 0.532 255 Q N 0.536 120.385 119.800 0.082 0.000 2.360 255 Q HA 0.120 4.460 4.340 -0.000 0.000 0.202 255 Q C 0.471 176.501 176.000 0.051 0.000 0.915 255 Q CA 0.218 56.061 55.803 0.067 0.000 0.943 255 Q CB -0.512 28.263 28.738 0.061 0.000 1.064 255 Q HN 0.704 nan 8.270 nan 0.000 0.511 256 D N 1.531 121.961 120.400 0.050 0.000 2.472 256 D HA -0.037 4.603 4.640 -0.000 0.000 0.237 256 D C -1.664 174.657 176.300 0.036 0.000 1.141 256 D CA -1.457 52.566 54.000 0.039 0.000 0.875 256 D CB 1.731 42.551 40.800 0.034 0.000 1.192 256 D HN -0.101 nan 8.370 nan 0.000 0.450 257 P HA -0.150 nan 4.420 nan 0.000 0.215 257 P C 1.360 178.682 177.300 0.038 0.000 1.153 257 P CA 1.989 65.104 63.100 0.025 0.000 0.853 257 P CB -0.012 31.702 31.700 0.024 0.000 0.788 258 T N -3.739 110.856 114.554 0.069 0.000 2.962 258 T HA -0.071 4.279 4.350 -0.000 0.000 0.270 258 T C 1.707 176.499 174.700 0.152 0.000 1.088 258 T CA 0.744 62.931 62.100 0.144 0.000 1.127 258 T CB -0.833 68.136 68.868 0.169 0.000 0.883 258 T HN -0.128 nan 8.240 nan 0.000 0.493 259 I N 1.207 121.818 120.570 0.069 0.000 2.333 259 I HA 0.021 4.191 4.170 -0.000 0.000 0.246 259 I C 2.485 178.487 176.117 -0.191 0.000 1.106 259 I CA 0.967 62.259 61.300 -0.014 0.000 1.411 259 I CB -0.807 37.244 38.000 0.085 0.000 1.082 259 I HN 0.221 nan 8.210 nan 0.000 0.420 260 K N 0.814 121.152 120.400 -0.103 0.000 2.063 260 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 260 K C 1.876 178.367 176.600 -0.183 0.000 1.048 260 K CA 1.206 57.406 56.287 -0.146 0.000 0.928 260 K CB -0.475 31.990 32.500 -0.058 0.000 0.713 260 K HN 0.469 nan 8.250 nan 0.000 0.442 261 E N 0.955 121.096 120.200 -0.099 0.000 2.038 261 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 261 E C 2.062 178.517 176.600 -0.241 0.000 1.000 261 E CA 1.095 57.454 56.400 -0.067 0.000 0.803 261 E CB -0.110 29.647 29.700 0.095 0.000 0.750 261 E HN 0.098 nan 8.360 nan 0.000 0.448 262 L N 1.784 122.718 121.223 -0.481 0.000 2.013 262 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 262 L C 2.335 178.735 176.870 -0.785 0.000 1.073 262 L CA 2.554 56.831 54.840 -0.939 0.000 0.753 262 L CB -0.736 40.623 42.059 -1.166 0.000 0.890 262 L HN 0.284 nan 8.230 nan 0.000 0.432 263 E N -1.157 118.470 120.200 -0.955 0.000 2.085 263 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 263 E C 2.258 178.610 176.600 -0.412 0.000 0.994 263 E CA 1.486 57.322 56.400 -0.941 0.000 0.801 263 E CB -0.262 28.979 29.700 -0.766 0.000 0.743 263 E HN 0.641 nan 8.360 nan 0.000 0.453 264 S N -0.044 115.470 115.700 -0.309 0.000 2.383 264 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 264 S C 2.046 176.556 174.600 -0.150 0.000 1.026 264 S CA 1.061 59.156 58.200 -0.175 0.000 0.981 264 S CB -0.382 62.747 63.200 -0.119 0.000 0.818 264 S HN 0.380 nan 8.310 nan 0.000 0.472 265 I N 2.358 122.819 120.570 -0.182 0.000 2.179 265 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 265 I C 2.513 178.535 176.117 -0.159 0.000 1.088 265 I CA 1.767 62.985 61.300 -0.136 0.000 1.357 265 I CB -0.505 37.404 38.000 -0.151 0.000 1.051 265 I HN 0.498 nan 8.210 nan 0.000 0.409 266 I N -1.261 119.178 120.570 -0.218 0.000 2.394 266 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 266 I C 2.475 178.539 176.117 -0.089 0.000 1.136 266 I CA 1.486 62.693 61.300 -0.154 0.000 1.425 266 I CB -0.423 37.502 38.000 -0.124 0.000 1.079 266 I HN 0.053 nan 8.210 nan 0.000 0.425 267 S N 1.853 117.502 115.700 -0.084 0.000 2.356 267 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 267 S C 1.759 176.334 174.600 -0.041 0.000 1.032 267 S CA 1.656 59.828 58.200 -0.048 0.000 1.005 267 S CB -0.410 62.762 63.200 -0.047 0.000 0.867 267 S HN 0.530 nan 8.310 nan 0.000 0.449 268 K N 0.936 121.308 120.400 -0.048 0.000 2.574 268 K HA 0.072 4.392 4.320 -0.000 0.000 0.193 268 K C 1.197 177.781 176.600 -0.026 0.000 1.035 268 K CA 0.405 56.673 56.287 -0.031 0.000 0.982 268 K CB -0.019 32.465 32.500 -0.026 0.000 0.795 268 K HN 0.270 nan 8.250 nan 0.000 0.491 269 R N 0.438 120.916 120.500 -0.038 0.000 2.468 269 R HA 0.133 4.473 4.340 -0.000 0.000 0.280 269 R C -0.222 176.060 176.300 -0.029 0.000 0.963 269 R CA -0.175 55.905 56.100 -0.033 0.000 1.083 269 R CB 0.211 30.480 30.300 -0.052 0.000 1.200 269 R HN 0.111 nan 8.270 nan 0.000 0.541 270 N N 0.621 119.306 118.700 -0.025 0.000 2.829 270 N HA -0.157 4.583 4.740 -0.000 0.000 0.250 270 N C -0.772 174.727 175.510 -0.019 0.000 1.090 270 N CA 1.043 54.082 53.050 -0.019 0.000 0.781 270 N CB -1.226 37.252 38.487 -0.016 0.000 1.124 270 N HN 0.297 nan 8.380 nan 0.000 0.559 271 I N 0.997 121.554 120.570 -0.021 0.000 2.441 271 I HA 0.190 4.360 4.170 -0.000 0.000 0.295 271 I C 0.838 176.961 176.117 0.009 0.000 0.994 271 I CA -0.635 60.656 61.300 -0.015 0.000 1.144 271 I CB 1.654 39.638 38.000 -0.027 0.000 1.314 271 I HN -0.098 nan 8.210 nan 0.000 0.445 272 Q N 3.695 123.503 119.800 0.012 0.000 2.368 272 Q HA 0.377 4.717 4.340 -0.000 0.000 0.237 272 Q C -1.214 174.839 176.000 0.089 0.000 0.987 272 Q CA -0.055 55.771 55.803 0.039 0.000 0.896 272 Q CB 1.379 30.123 28.738 0.010 0.000 1.241 272 Q HN 0.453 nan 8.270 nan 0.000 0.485 273 F N 0.269 120.184 119.950 -0.059 0.000 2.551 273 F HA 0.546 5.073 4.527 -0.000 0.000 0.316 273 F C -0.748 175.025 175.800 -0.044 0.000 1.089 273 F CA -0.425 57.535 58.000 -0.066 0.000 0.915 273 F CB 2.010 40.966 39.000 -0.072 0.000 1.186 273 F HN 0.439 nan 8.300 nan 0.000 0.456 274 S N 4.734 119.930 115.700 -0.840 0.000 2.564 274 S HA 0.804 5.274 4.470 -0.000 0.000 0.274 274 S C -1.687 172.387 174.600 -0.877 0.000 1.124 274 S CA -0.451 57.403 58.200 -0.578 0.000 0.869 274 S CB 1.330 64.352 63.200 -0.296 0.000 1.105 274 S HN 1.030 nan 8.310 nan 0.000 0.472 275 c N 3.751 122.107 118.600 -0.408 0.000 3.086 275 c HA 0.863 5.433 4.570 -0.000 0.000 0.311 275 c C -2.054 172.011 174.090 -0.043 0.000 1.260 275 c CA -0.471 55.715 56.329 -0.238 0.000 1.426 275 c CB 1.341 43.807 42.510 -0.073 0.000 1.826 275 c HN 0.938 nan 8.230 nan 0.000 0.474 276 K N 3.859 124.270 120.400 0.020 0.000 2.525 276 K HA 0.370 4.690 4.320 -0.000 0.000 0.254 276 K C -1.318 175.229 176.600 -0.088 0.000 0.934 276 K CA -0.495 55.777 56.287 -0.024 0.000 0.802 276 K CB 1.776 34.241 32.500 -0.058 0.000 1.295 276 K HN 0.741 nan 8.250 nan 0.000 0.433 277 N N 2.482 121.068 118.700 -0.189 0.000 2.488 277 N HA 0.255 4.995 4.740 -0.000 0.000 0.274 277 N C -0.259 174.962 175.510 -0.482 0.000 1.111 277 N CA -0.015 52.799 53.050 -0.393 0.000 0.974 277 N CB 1.073 38.995 38.487 -0.942 0.000 1.089 277 N HN 0.406 nan 8.380 nan 0.000 0.465 278 I N 3.703 124.038 120.570 -0.391 0.000 2.361 278 I HA 0.093 4.263 4.170 -0.000 0.000 0.282 278 I C 0.492 176.406 176.117 -0.339 0.000 1.075 278 I CA -0.496 60.569 61.300 -0.392 0.000 1.205 278 I CB 0.103 37.791 38.000 -0.520 0.000 1.406 278 I HN 0.495 nan 8.210 nan 0.000 0.481 279 Y N 4.023 124.115 120.300 -0.347 0.000 2.274 279 Y HA -0.028 4.522 4.550 0.000 0.000 0.290 279 Y C 1.089 176.887 175.900 -0.169 0.000 1.145 279 Y CA 0.992 58.815 58.100 -0.461 0.000 1.203 279 Y CB -0.040 38.189 38.460 -0.386 0.000 0.984 279 Y HN 0.356 nan 8.280 nan 0.000 0.533 280 R N -0.331 120.196 120.500 0.045 0.000 2.607 280 R HA 0.202 4.542 4.340 -0.000 0.000 0.278 280 R C -2.473 173.869 176.300 0.071 0.000 1.637 280 R CA -1.401 54.734 56.100 0.058 0.000 1.325 280 R CB 1.006 31.339 30.300 0.056 0.000 1.211 280 R HN -0.026 nan 8.270 nan 0.000 0.565 281 P HA -0.147 nan 4.420 nan 0.000 0.226 281 P C 0.565 177.960 177.300 0.159 0.000 1.153 281 P CA 0.923 64.091 63.100 0.113 0.000 0.777 281 P CB 0.299 32.041 31.700 0.070 0.000 0.794 282 D N 0.397 120.855 120.400 0.096 0.000 2.091 282 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 282 D C 1.820 178.158 176.300 0.064 0.000 0.980 282 D CA 1.257 55.299 54.000 0.071 0.000 0.831 282 D CB -0.677 40.150 40.800 0.045 0.000 0.987 282 D HN 0.015 nan 8.370 nan 0.000 0.460 283 K N 0.263 120.701 120.400 0.063 0.000 2.097 283 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 283 K C 2.038 178.675 176.600 0.062 0.000 1.049 283 K CA 0.642 56.957 56.287 0.046 0.000 0.933 283 K CB -0.917 31.607 32.500 0.040 0.000 0.717 283 K HN 0.164 nan 8.250 nan 0.000 0.442 284 F N 0.795 120.719 119.950 -0.043 0.000 2.069 284 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 284 F C 1.649 177.437 175.800 -0.021 0.000 1.113 284 F CA 1.634 59.592 58.000 -0.071 0.000 1.214 284 F CB -0.420 38.506 39.000 -0.124 0.000 0.978 284 F HN -0.005 nan 8.300 nan 0.000 0.474 285 L N -0.081 121.097 121.223 -0.076 0.000 2.079 285 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 285 L C 2.531 179.315 176.870 -0.143 0.000 1.081 285 L CA 1.767 56.517 54.840 -0.150 0.000 0.752 285 L CB -0.739 41.329 42.059 0.015 0.000 0.896 285 L HN 0.299 nan 8.230 nan 0.000 0.433 286 Q N -0.475 119.276 119.800 -0.080 0.000 2.084 286 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 286 Q C 2.335 178.280 176.000 -0.091 0.000 0.978 286 Q CA 2.185 57.950 55.803 -0.063 0.000 0.844 286 Q CB -0.408 28.311 28.738 -0.032 0.000 0.898 286 Q HN 0.494 nan 8.270 nan 0.000 0.426 287 c N -1.252 117.277 118.600 -0.118 0.000 2.446 287 c HA -0.047 4.523 4.570 -0.000 0.000 0.277 287 c C 2.576 176.569 174.090 -0.162 0.000 1.275 287 c CA 0.629 56.886 56.329 -0.121 0.000 1.727 287 c CB -0.989 41.455 42.510 -0.110 0.000 2.010 287 c HN 0.410 nan 8.230 nan 0.000 0.486 288 V N 1.566 121.313 119.914 -0.278 0.000 2.250 288 V HA -0.329 3.791 4.120 -0.000 0.000 0.250 288 V C 2.407 178.416 176.094 -0.142 0.000 1.060 288 V CA 2.246 64.405 62.300 -0.235 0.000 1.030 288 V CB -0.742 30.898 31.823 -0.305 0.000 0.643 288 V HN 0.596 nan 8.190 nan 0.000 0.445 289 K N 0.437 120.762 120.400 -0.125 0.000 2.057 289 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 289 K C 0.673 177.232 176.600 -0.068 0.000 1.049 289 K CA 1.301 57.536 56.287 -0.087 0.000 0.931 289 K CB -0.182 32.277 32.500 -0.069 0.000 0.714 289 K HN 0.520 nan 8.250 nan 0.000 0.440 290 N N 1.901 120.561 118.700 -0.065 0.000 3.012 290 N HA 0.162 4.902 4.740 -0.000 0.000 0.270 290 N C -2.804 172.677 175.510 -0.047 0.000 1.469 290 N CA -1.160 51.861 53.050 -0.049 0.000 0.928 290 N CB 1.095 39.558 38.487 -0.040 0.000 1.219 290 N HN 0.052 nan 8.380 nan 0.000 0.492 291 P HA -0.052 nan 4.420 nan 0.000 0.258 291 P C 0.022 177.304 177.300 -0.031 0.000 1.172 291 P CA 0.600 63.674 63.100 -0.043 0.000 0.762 291 P CB 0.289 31.968 31.700 -0.034 0.000 0.764 292 E N 1.100 121.281 120.200 -0.032 0.000 2.360 292 E HA -0.266 4.084 4.350 -0.000 0.000 0.236 292 E C 0.414 177.004 176.600 -0.018 0.000 1.312 292 E CA 0.599 56.986 56.400 -0.022 0.000 0.714 292 E CB -0.930 28.761 29.700 -0.014 0.000 1.202 292 E HN 0.550 nan 8.360 nan 0.000 0.386 293 D N -1.060 119.328 120.400 -0.020 0.000 2.310 293 D HA -0.056 4.584 4.640 -0.000 0.000 0.212 293 D C 1.204 177.495 176.300 -0.014 0.000 0.965 293 D CA 1.524 55.514 54.000 -0.016 0.000 0.879 293 D CB 0.280 41.069 40.800 -0.018 0.000 0.921 293 D HN 0.359 nan 8.370 nan 0.000 0.510 294 S N -1.198 114.494 115.700 -0.015 0.000 5.839 294 S HA -0.051 4.419 4.470 -0.000 0.000 0.120 294 S C 1.555 176.147 174.600 -0.013 0.000 1.161 294 S CA 0.042 58.234 58.200 -0.013 0.000 1.301 294 S CB -0.074 63.119 63.200 -0.013 0.000 2.063 294 S HN 0.102 nan 8.310 nan 0.000 0.666 295 S N 1.112 116.803 115.700 -0.014 0.000 2.493 295 S HA 0.049 4.519 4.470 -0.000 0.000 0.243 295 S C 0.954 175.546 174.600 -0.014 0.000 0.991 295 S CA 0.459 58.651 58.200 -0.014 0.000 0.957 295 S CB -0.988 62.204 63.200 -0.014 0.000 0.756 295 S HN 0.568 nan 8.310 nan 0.000 0.521 296 c N 0.000 118.591 118.600 -0.016 0.000 2.653 296 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 296 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 296 c CB 0.000 42.493 42.510 -0.028 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568