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 3hhi_1_A DATA FIRST_RESID 78 DATA SEQUENCE SILPKRRFTE EEARAPLPSS FDSAEAWPNc PTIPQIADQS AcGSCWAVAA DATA SEQUENCE ASAMSDRFcT MGGVQDVHIS AGDLLAcCSD CGDGcNGGDP DRAWAYFSST DATA SEQUENCE GLVSDYcQPY PFPHcSHHSK SKNGYPPcSQ FNFDTPKcDY TcDDPTIPVV DATA SEQUENCE NYRSWTSYAL QGEDDYMREL FFRGPFEVAF DVYEDFIAYN SGVYHHVSGQ DATA SEQUENCE YLGGHAVRLV GWGTSNGVPY WKIANSWNTE WGMDGYFLIR RGSSECGIED DATA SEQUENCE GGSAGIPL 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 78 S HA 0.000 nan 4.470 nan 0.000 0.327 78 S C 0.000 174.610 174.600 0.016 0.000 1.055 78 S CA 0.000 58.211 58.200 0.018 0.000 1.107 78 S CB 0.000 63.210 63.200 0.017 0.000 0.593 79 I N 1.907 122.490 120.570 0.021 0.000 2.756 79 I HA 0.293 4.470 4.170 0.012 0.000 0.262 79 I C 0.276 176.407 176.117 0.023 0.000 1.225 79 I CA 0.665 61.978 61.300 0.023 0.000 1.472 79 I CB -0.249 37.769 38.000 0.030 0.000 1.094 79 I HN 0.373 nan 8.210 nan 0.000 0.454 80 L N 2.105 123.339 121.223 0.019 0.000 2.379 80 L HA 0.472 4.819 4.340 0.012 0.000 0.269 80 L C -2.005 174.870 176.870 0.008 0.000 1.084 80 L CA -2.142 52.706 54.840 0.013 0.000 0.802 80 L CB 0.111 42.169 42.059 -0.002 0.000 1.175 80 L HN -0.091 nan 8.230 nan 0.000 0.448 81 P HA 0.079 nan 4.420 nan 0.000 0.269 81 P C -1.144 176.151 177.300 -0.009 0.000 1.209 81 P CA -0.208 62.890 63.100 -0.004 0.000 0.776 81 P CB 0.401 32.096 31.700 -0.008 0.000 0.876 82 K N 1.922 122.299 120.400 -0.038 0.000 2.249 82 K HA 0.219 4.546 4.320 0.012 0.000 0.280 82 K C 0.573 177.075 176.600 -0.164 0.000 1.033 82 K CA -0.581 55.668 56.287 -0.064 0.000 0.946 82 K CB 0.458 32.928 32.500 -0.050 0.000 1.005 82 K HN 0.286 nan 8.250 nan 0.000 0.469 83 R N 2.595 122.938 120.500 -0.262 0.000 2.583 83 R HA -0.046 4.301 4.340 0.012 0.000 0.274 83 R C -0.672 175.308 176.300 -0.533 0.000 0.998 83 R CA 0.909 56.644 56.100 -0.608 0.000 1.081 83 R CB 0.359 30.169 30.300 -0.817 0.000 0.940 83 R HN 0.489 nan 8.270 nan 0.000 0.413 84 R N 4.119 124.275 120.500 -0.574 0.000 2.437 84 R HA 0.322 4.669 4.340 0.012 0.000 0.310 84 R C -0.853 175.129 176.300 -0.530 0.000 0.955 84 R CA -0.628 55.230 56.100 -0.404 0.000 0.851 84 R CB 1.169 31.331 30.300 -0.230 0.000 1.161 84 R HN 0.404 nan 8.270 nan 0.000 0.446 85 F N 1.030 120.880 119.950 -0.167 0.000 2.384 85 F HA 0.171 4.705 4.527 0.011 0.000 0.338 85 F C 1.550 177.262 175.800 -0.148 0.000 1.103 85 F CA -0.389 57.505 58.000 -0.177 0.000 1.157 85 F CB 1.124 40.037 39.000 -0.145 0.000 1.167 85 F HN 0.454 nan 8.300 nan 0.000 0.529 86 T N -1.288 113.271 114.554 0.008 0.000 2.802 86 T HA 0.086 4.442 4.350 0.012 0.000 0.305 86 T C 1.057 175.758 174.700 0.002 0.000 1.053 86 T CA -0.521 61.566 62.100 -0.022 0.000 1.058 86 T CB 0.674 69.510 68.868 -0.054 0.000 0.988 86 T HN 0.735 nan 8.240 nan 0.000 0.539 87 E N 0.624 120.822 120.200 -0.003 0.000 2.118 87 E HA -0.190 4.167 4.350 0.012 0.000 0.195 87 E C 2.061 178.662 176.600 0.003 0.000 0.992 87 E CA 1.616 58.017 56.400 0.002 0.000 0.804 87 E CB -0.033 29.668 29.700 0.002 0.000 0.741 87 E HN 0.723 nan 8.360 nan 0.000 0.458 88 E N 0.796 120.996 120.200 0.000 0.000 2.046 88 E HA -0.138 4.219 4.350 0.012 0.000 0.190 88 E C 1.835 178.450 176.600 0.024 0.000 0.982 88 E CA 0.872 57.286 56.400 0.024 0.000 0.800 88 E CB -0.105 29.616 29.700 0.036 0.000 0.756 88 E HN 0.271 nan 8.360 nan 0.000 0.449 89 E N 0.504 120.642 120.200 -0.104 0.000 2.058 89 E HA -0.230 4.127 4.350 0.012 0.000 0.194 89 E C 2.048 178.626 176.600 -0.036 0.000 0.997 89 E CA 1.137 57.386 56.400 -0.250 0.000 0.801 89 E CB -0.229 29.196 29.700 -0.458 0.000 0.746 89 E HN 0.274 nan 8.360 nan 0.000 0.450 90 A N 1.903 124.693 122.820 -0.050 0.000 1.940 90 A HA -0.222 4.105 4.320 0.012 0.000 0.219 90 A C 2.098 179.645 177.584 -0.062 0.000 1.176 90 A CA 1.813 53.799 52.037 -0.086 0.000 0.631 90 A CB -0.564 18.419 19.000 -0.028 0.000 0.814 90 A HN 0.277 nan 8.150 nan 0.000 0.446 91 R N -0.535 119.957 120.500 -0.014 0.000 2.310 91 R HA 0.484 4.831 4.340 0.012 0.000 0.202 91 R C 0.743 177.042 176.300 -0.002 0.000 0.933 91 R CA 0.505 56.598 56.100 -0.012 0.000 1.054 91 R CB -0.524 29.776 30.300 0.001 0.000 0.985 91 R HN 0.270 nan 8.270 nan 0.000 0.489 92 A N 3.780 126.625 122.820 0.042 0.000 2.566 92 A HA 0.144 4.471 4.320 0.012 0.000 0.245 92 A C -1.955 175.557 177.584 -0.120 0.000 1.056 92 A CA -1.022 51.019 52.037 0.008 0.000 0.757 92 A CB -0.190 18.860 19.000 0.082 0.000 0.979 92 A HN 0.296 nan 8.150 nan 0.000 0.508 93 P HA 0.271 nan 4.420 nan 0.000 0.274 93 P C -0.558 176.613 177.300 -0.215 0.000 1.470 93 P CA -0.035 62.981 63.100 -0.140 0.000 1.001 93 P CB 0.197 31.847 31.700 -0.083 0.000 1.332 94 L N 5.808 126.880 121.223 -0.252 0.000 2.456 94 L HA 0.213 4.560 4.340 0.012 0.000 0.272 94 L C -1.145 175.717 176.870 -0.013 0.000 1.189 94 L CA -1.675 53.003 54.840 -0.270 0.000 0.846 94 L CB -0.402 41.505 42.059 -0.253 0.000 1.111 94 L HN 0.223 nan 8.230 nan 0.000 0.475 95 P HA 0.041 nan 4.420 nan 0.000 0.272 95 P C 0.458 177.951 177.300 0.321 0.000 1.230 95 P CA -0.448 62.747 63.100 0.159 0.000 0.788 95 P CB 0.817 32.597 31.700 0.132 0.000 0.949 96 S N -0.171 115.637 115.700 0.180 0.000 2.447 96 S HA -0.019 4.458 4.470 0.012 0.000 0.233 96 S C 0.869 175.603 174.600 0.224 0.000 1.006 96 S CA 0.597 58.914 58.200 0.195 0.000 0.957 96 S CB -0.683 62.555 63.200 0.064 0.000 0.773 96 S HN 0.727 nan 8.310 nan 0.000 0.507 97 S N -0.575 115.134 115.700 0.014 0.000 2.588 97 S HA 0.795 5.272 4.470 0.012 0.000 0.275 97 S C -1.235 173.020 174.600 -0.575 0.000 1.130 97 S CA -0.939 57.054 58.200 -0.344 0.000 0.855 97 S CB 1.691 64.776 63.200 -0.192 0.000 1.116 97 S HN 0.472 nan 8.310 nan 0.000 0.472 98 F N 0.730 120.014 119.950 -1.110 0.000 2.650 98 F HA 0.613 5.147 4.527 0.011 0.000 0.310 98 F C -2.225 173.247 175.800 -0.547 0.000 1.112 98 F CA -0.357 57.088 58.000 -0.924 0.000 0.986 98 F CB 1.885 39.883 39.000 -1.671 0.000 1.285 98 F HN 0.838 nan 8.300 nan 0.000 0.440 99 D N 2.636 122.520 120.400 -0.859 0.000 2.788 99 D HA 0.363 5.010 4.640 0.012 0.000 0.247 99 D C -0.025 175.884 176.300 -0.653 0.000 1.236 99 D CA -0.251 53.449 54.000 -0.499 0.000 0.898 99 D CB 2.259 42.870 40.800 -0.316 0.000 1.401 99 D HN 0.406 nan 8.370 nan 0.000 0.549 100 S N 2.022 117.610 115.700 -0.188 0.000 2.374 100 S HA -0.223 4.254 4.470 0.012 0.000 0.227 100 S C 1.988 176.643 174.600 0.092 0.000 1.037 100 S CA 1.459 59.732 58.200 0.122 0.000 1.024 100 S CB -0.190 63.253 63.200 0.404 0.000 0.861 100 S HN 0.675 nan 8.310 nan 0.000 0.456 101 A N 1.300 124.132 122.820 0.020 0.000 1.969 101 A HA -0.118 4.209 4.320 0.012 0.000 0.218 101 A C 1.991 179.540 177.584 -0.058 0.000 1.169 101 A CA 1.299 53.356 52.037 0.033 0.000 0.635 101 A CB -0.430 18.587 19.000 0.028 0.000 0.810 101 A HN 0.573 nan 8.150 nan 0.000 0.445 102 E N -0.255 119.832 120.200 -0.187 0.000 2.152 102 E HA -0.043 4.314 4.350 0.012 0.000 0.192 102 E C 2.259 178.651 176.600 -0.347 0.000 0.983 102 E CA 0.777 57.029 56.400 -0.246 0.000 0.818 102 E CB -0.228 29.305 29.700 -0.280 0.000 0.758 102 E HN 0.623 nan 8.360 nan 0.000 0.467 103 A N 0.911 123.408 122.820 -0.539 0.000 1.929 103 A HA -0.107 4.220 4.320 0.012 0.000 0.216 103 A C 0.794 177.926 177.584 -0.754 0.000 1.176 103 A CA 0.604 52.148 52.037 -0.821 0.000 0.628 103 A CB -0.077 18.116 19.000 -1.346 0.000 0.816 103 A HN 0.283 nan 8.150 nan 0.000 0.444 104 W N 0.069 121.299 121.300 -0.116 0.000 2.165 104 W HA 0.301 4.966 4.660 0.007 0.000 0.288 104 W C -2.320 174.171 176.519 -0.045 0.000 0.900 104 W CA -1.714 55.600 57.345 -0.052 0.000 1.914 104 W CB 0.457 29.909 29.460 -0.013 0.000 2.091 104 W HN 0.309 nan 8.180 nan 0.000 0.399 105 P HA -0.133 nan 4.420 nan 0.000 0.226 105 P C 0.756 178.094 177.300 0.064 0.000 1.153 105 P CA 1.279 64.403 63.100 0.040 0.000 0.777 105 P CB 0.408 32.101 31.700 -0.011 0.000 0.794 106 N N -0.808 117.947 118.700 0.092 0.000 2.314 106 N HA 0.032 4.779 4.740 0.012 0.000 0.200 106 N C -0.299 175.261 175.510 0.083 0.000 1.135 106 N CA 0.124 53.221 53.050 0.079 0.000 0.835 106 N CB -0.269 38.264 38.487 0.077 0.000 0.989 106 N HN 0.130 nan 8.380 nan 0.000 0.478 107 c N 2.482 121.143 118.600 0.102 0.000 2.242 107 c HA 0.267 4.844 4.570 0.012 0.000 0.317 107 c C -0.974 173.144 174.090 0.046 0.000 1.087 107 c CA -1.255 55.114 56.329 0.066 0.000 1.535 107 c CB 1.245 43.800 42.510 0.076 0.000 1.893 107 c HN 0.256 nan 8.230 nan 0.000 0.426 108 P HA -0.087 nan 4.420 nan 0.000 0.226 108 P C 1.457 178.777 177.300 0.033 0.000 1.153 108 P CA 1.374 64.495 63.100 0.034 0.000 0.777 108 P CB -0.102 31.618 31.700 0.033 0.000 0.794 109 T N -2.665 111.873 114.554 -0.027 0.000 2.951 109 T HA -0.055 4.302 4.350 0.012 0.000 0.268 109 T C 1.954 176.669 174.700 0.024 0.000 1.073 109 T CA 0.524 62.598 62.100 -0.043 0.000 1.134 109 T CB -1.147 67.595 68.868 -0.210 0.000 0.884 109 T HN 0.019 nan 8.240 nan 0.000 0.479 110 I N 2.344 122.938 120.570 0.040 0.000 2.163 110 I HA -0.073 4.104 4.170 0.012 0.000 0.243 110 I C -0.331 175.858 176.117 0.119 0.000 1.085 110 I CA 1.258 62.605 61.300 0.078 0.000 1.347 110 I CB -1.247 36.816 38.000 0.105 0.000 1.044 110 I HN 0.281 nan 8.210 nan 0.000 0.408 111 P HA -0.042 nan 4.420 nan 0.000 0.245 111 P C -0.130 177.253 177.300 0.138 0.000 1.212 111 P CA 0.520 63.726 63.100 0.176 0.000 0.774 111 P CB -0.062 31.726 31.700 0.146 0.000 0.999 112 Q N 0.426 120.284 119.800 0.097 0.000 2.288 112 Q HA 0.270 4.617 4.340 0.012 0.000 0.258 112 Q C -0.105 175.903 176.000 0.015 0.000 0.957 112 Q CA -0.338 55.508 55.803 0.072 0.000 0.919 112 Q CB 0.967 29.769 28.738 0.108 0.000 1.185 112 Q HN 0.074 nan 8.270 nan 0.000 0.408 113 I N 2.249 122.811 120.570 -0.013 0.000 2.353 113 I HA 0.329 4.506 4.170 0.012 0.000 0.293 113 I C 0.408 176.508 176.117 -0.027 0.000 0.992 113 I CA -0.338 60.921 61.300 -0.069 0.000 1.268 113 I CB 0.976 38.917 38.000 -0.099 0.000 1.387 113 I HN 0.635 nan 8.210 nan 0.000 0.478 114 A N 5.286 128.066 122.820 -0.068 0.000 2.287 114 A HA 0.413 4.740 4.320 0.012 0.000 0.273 114 A C -0.291 177.262 177.584 -0.052 0.000 1.091 114 A CA -0.302 51.673 52.037 -0.104 0.000 0.817 114 A CB 0.467 19.360 19.000 -0.177 0.000 1.069 114 A HN 0.689 nan 8.150 nan 0.000 0.492 115 D N 0.017 120.362 120.400 -0.093 0.000 2.421 115 D HA 0.177 4.824 4.640 0.012 0.000 0.254 115 D C 0.882 177.142 176.300 -0.067 0.000 1.238 115 D CA -0.308 53.708 54.000 0.026 0.000 0.919 115 D CB 1.181 42.078 40.800 0.161 0.000 1.152 115 D HN 0.604 nan 8.370 nan 0.000 0.552 116 Q N 2.371 122.180 119.800 0.016 0.000 2.437 116 Q HA 0.020 4.367 4.340 0.012 0.000 0.210 116 Q C 0.643 176.862 176.000 0.365 0.000 0.972 116 Q CA 0.350 56.198 55.803 0.075 0.000 0.903 116 Q CB 0.110 28.929 28.738 0.136 0.000 0.967 116 Q HN 0.362 nan 8.270 nan 0.000 0.486 117 S N -0.264 115.654 115.700 0.364 0.000 3.569 117 S HA -0.242 4.235 4.470 0.012 0.000 0.635 117 S C -0.118 174.574 174.600 0.153 0.000 2.396 117 S CA 0.287 58.634 58.200 0.245 0.000 2.612 117 S CB -1.495 61.860 63.200 0.259 0.000 0.331 117 S HN 1.033 nan 8.310 nan 0.000 1.764 118 A N 0.762 123.599 122.820 0.028 0.000 3.168 118 A HA 0.545 4.872 4.320 0.012 0.000 0.260 118 A C 0.319 177.864 177.584 -0.065 0.000 1.598 118 A CA 0.612 52.600 52.037 -0.082 0.000 1.285 118 A CB -1.194 17.668 19.000 -0.230 0.000 1.149 118 A HN 1.599 nan 8.150 nan 0.000 0.630 119 c N -0.054 118.547 118.600 0.001 0.000 2.811 119 c HA 0.645 5.222 4.570 0.012 0.000 0.352 119 c C 0.841 174.995 174.090 0.107 0.000 1.098 119 c CA 0.102 56.429 56.329 -0.003 0.000 1.295 119 c CB 0.896 43.368 42.510 -0.064 0.000 1.758 119 c HN 0.849 nan 8.230 nan 0.000 0.488 120 G N 3.642 112.514 108.800 0.119 0.000 3.401 120 G HA2 0.312 4.279 3.960 0.012 0.000 0.251 120 G HA3 0.312 4.279 3.960 0.012 0.000 0.251 120 G C 0.756 175.814 174.900 0.262 0.000 0.960 120 G CA 0.459 45.666 45.100 0.179 0.000 1.900 120 G HN 1.304 nan 8.290 nan 0.000 0.645 121 S N -1.063 114.752 115.700 0.191 0.000 2.574 121 S HA -0.025 4.452 4.470 0.012 0.000 0.242 121 S C 2.125 176.626 174.600 -0.166 0.000 0.982 121 S CA 0.120 58.313 58.200 -0.013 0.000 0.977 121 S CB -0.854 62.341 63.200 -0.009 0.000 0.814 121 S HN 0.739 nan 8.310 nan 0.000 0.464 122 C N 1.238 120.588 119.300 0.083 0.000 2.403 122 C HA -0.102 4.365 4.460 0.012 0.000 0.277 122 C C 2.698 177.649 174.990 -0.065 0.000 1.248 122 C CA 0.695 59.727 59.018 0.023 0.000 1.762 122 C CB -2.029 25.782 27.740 0.118 0.000 2.014 122 C HN 0.887 nan 8.230 nan 0.000 0.486 123 W N 2.511 123.803 121.300 -0.013 0.000 2.342 123 W HA -0.001 4.666 4.660 0.012 0.000 0.297 123 W C 2.134 178.634 176.519 -0.031 0.000 1.213 123 W CA 1.665 59.000 57.345 -0.017 0.000 1.251 123 W CB -1.463 27.997 29.460 0.001 0.000 1.136 123 W HN 0.504 nan 8.180 nan 0.000 0.526 124 A N 0.982 123.186 122.820 -1.026 0.000 1.943 124 A HA 0.087 4.414 4.320 0.012 0.000 0.213 124 A C 2.300 179.565 177.584 -0.532 0.000 1.181 124 A CA 1.545 52.975 52.037 -1.012 0.000 0.653 124 A CB -0.808 17.278 19.000 -1.524 0.000 0.833 124 A HN 0.080 nan 8.150 nan 0.000 0.451 125 V N 0.109 119.765 119.914 -0.430 0.000 2.358 125 V HA -0.192 3.935 4.120 0.012 0.000 0.246 125 V C 3.034 178.978 176.094 -0.250 0.000 1.047 125 V CA 1.843 63.943 62.300 -0.333 0.000 1.035 125 V CB -1.143 30.492 31.823 -0.315 0.000 0.658 125 V HN 0.563 nan 8.190 nan 0.000 0.452 126 A N 0.054 122.759 122.820 -0.192 0.000 1.902 126 A HA -0.092 4.235 4.320 0.012 0.000 0.217 126 A C 2.425 179.968 177.584 -0.068 0.000 1.181 126 A CA 2.040 54.006 52.037 -0.117 0.000 0.623 126 A CB -0.751 18.196 19.000 -0.088 0.000 0.818 126 A HN 0.549 nan 8.150 nan 0.000 0.443 127 A N 0.010 122.768 122.820 -0.102 0.000 1.858 127 A HA 0.130 4.457 4.320 0.012 0.000 0.216 127 A C 2.552 179.865 177.584 -0.452 0.000 1.190 127 A CA 2.310 54.210 52.037 -0.228 0.000 0.617 127 A CB -1.184 17.576 19.000 -0.399 0.000 0.827 127 A HN 1.096 nan 8.150 nan 0.000 0.443 128 A N -0.653 121.918 122.820 -0.415 0.000 1.902 128 A HA -0.088 4.239 4.320 0.012 0.000 0.217 128 A C 2.458 179.871 177.584 -0.285 0.000 1.181 128 A CA 2.178 53.971 52.037 -0.407 0.000 0.623 128 A CB -0.975 17.829 19.000 -0.326 0.000 0.818 128 A HN 0.463 nan 8.150 nan 0.000 0.443 129 S N -0.140 115.439 115.700 -0.200 0.000 2.353 129 S HA -0.123 4.354 4.470 0.012 0.000 0.222 129 S C 2.340 176.889 174.600 -0.085 0.000 1.035 129 S CA 1.452 59.579 58.200 -0.121 0.000 1.025 129 S CB -0.574 62.568 63.200 -0.097 0.000 0.902 129 S HN 0.835 nan 8.310 nan 0.000 0.440 130 A N 1.223 124.022 122.820 -0.036 0.000 1.933 130 A HA -0.076 4.251 4.320 0.012 0.000 0.218 130 A C 2.145 179.766 177.584 0.062 0.000 1.175 130 A CA 1.539 53.629 52.037 0.088 0.000 0.628 130 A CB -0.644 18.543 19.000 0.311 0.000 0.814 130 A HN 0.490 nan 8.150 nan 0.000 0.444 131 M N -0.185 119.310 119.600 -0.175 0.000 2.108 131 M HA -0.160 4.327 4.480 0.012 0.000 0.261 131 M C 2.432 178.686 176.300 -0.077 0.000 1.066 131 M CA 1.847 56.974 55.300 -0.289 0.000 1.107 131 M CB -0.434 31.643 32.600 -0.871 0.000 1.356 131 M HN 0.431 nan 8.290 nan 0.000 0.406 132 S N 0.609 116.243 115.700 -0.109 0.000 2.353 132 S HA -0.177 4.300 4.470 0.012 0.000 0.222 132 S C 1.460 176.036 174.600 -0.039 0.000 1.035 132 S CA 1.624 59.776 58.200 -0.079 0.000 1.025 132 S CB -0.630 62.458 63.200 -0.187 0.000 0.902 132 S HN 0.445 nan 8.310 nan 0.000 0.440 133 D N 1.116 121.484 120.400 -0.053 0.000 2.123 133 D HA -0.085 4.562 4.640 0.012 0.000 0.196 133 D C 2.094 178.344 176.300 -0.082 0.000 0.992 133 D CA 1.057 55.022 54.000 -0.059 0.000 0.833 133 D CB -0.285 40.494 40.800 -0.035 0.000 0.954 133 D HN 0.353 nan 8.370 nan 0.000 0.455 134 R N -0.628 119.844 120.500 -0.046 0.000 2.148 134 R HA -0.017 4.330 4.340 0.012 0.000 0.223 134 R C 2.162 178.401 176.300 -0.103 0.000 1.088 134 R CA 0.222 56.269 56.100 -0.089 0.000 0.985 134 R CB -0.262 30.033 30.300 -0.008 0.000 0.880 134 R HN 0.130 nan 8.270 nan 0.000 0.451 135 F N 0.039 119.977 119.950 -0.019 0.000 2.202 135 F HA -0.293 4.240 4.527 0.010 0.000 0.301 135 F C 2.536 178.315 175.800 -0.036 0.000 1.082 135 F CA 1.162 59.157 58.000 -0.008 0.000 1.313 135 F CB -0.357 38.612 39.000 -0.052 0.000 1.024 135 F HN 0.109 nan 8.300 nan 0.000 0.495 136 c N -0.529 118.119 118.600 0.079 0.000 2.519 136 c HA -0.048 4.529 4.570 0.012 0.000 0.281 136 c C 2.988 177.025 174.090 -0.088 0.000 1.331 136 c CA 1.430 57.766 56.329 0.010 0.000 1.725 136 c CB -1.337 41.163 42.510 -0.016 0.000 2.079 136 c HN 0.575 nan 8.230 nan 0.000 0.496 137 T N -1.661 112.730 114.554 -0.270 0.000 2.995 137 T HA 0.027 4.384 4.350 0.012 0.000 0.269 137 T C 1.416 175.982 174.700 -0.222 0.000 1.091 137 T CA 1.613 63.380 62.100 -0.555 0.000 1.128 137 T CB -0.197 67.989 68.868 -1.136 0.000 0.891 137 T HN 0.598 nan 8.240 nan 0.000 0.492 138 M N -0.727 118.815 119.600 -0.097 0.000 2.180 138 M HA 0.360 4.847 4.480 0.012 0.000 0.266 138 M C 2.183 178.514 176.300 0.052 0.000 1.200 138 M CA 0.512 55.814 55.300 0.004 0.000 1.101 138 M CB 0.712 33.314 32.600 0.003 0.000 1.769 138 M HN 0.315 nan 8.290 nan 0.000 0.609 139 G N -0.128 108.699 108.800 0.045 0.000 3.189 139 G HA2 0.375 4.342 3.960 0.012 0.000 0.225 139 G HA3 0.375 4.342 3.960 0.012 0.000 0.225 139 G C 1.084 176.133 174.900 0.248 0.000 1.159 139 G CA 0.433 45.614 45.100 0.136 0.000 0.763 139 G HN 0.614 nan 8.290 nan 0.000 0.549 140 G N -0.981 107.921 108.800 0.171 0.000 2.153 140 G HA2 -0.224 3.743 3.960 0.012 0.000 0.252 140 G HA3 -0.224 3.743 3.960 0.012 0.000 0.252 140 G C 0.044 175.031 174.900 0.146 0.000 0.994 140 G CA 0.389 45.577 45.100 0.146 0.000 0.698 140 G HN 0.899 nan 8.290 nan 0.000 0.521 141 V N 0.334 120.355 119.914 0.179 0.000 2.376 141 V HA 0.412 4.539 4.120 0.012 0.000 0.287 141 V C 1.108 177.233 176.094 0.053 0.000 1.015 141 V CA 0.241 62.603 62.300 0.103 0.000 0.834 141 V CB 1.561 33.412 31.823 0.046 0.000 1.001 141 V HN 0.402 nan 8.190 nan 0.000 0.428 142 Q N 2.576 122.385 119.800 0.016 0.000 2.123 142 Q HA -0.065 4.282 4.340 0.012 0.000 0.199 142 Q C 0.287 176.258 176.000 -0.048 0.000 0.966 142 Q CA 1.479 57.283 55.803 0.002 0.000 0.845 142 Q CB 0.411 29.154 28.738 0.010 0.000 0.907 142 Q HN 0.823 nan 8.270 nan 0.000 0.439 143 D N 0.052 120.399 120.400 -0.088 0.000 2.846 143 D HA 0.149 4.796 4.640 0.012 0.000 0.279 143 D C -2.003 174.176 176.300 -0.202 0.000 1.222 143 D CA -0.157 53.752 54.000 -0.151 0.000 0.769 143 D CB 1.159 41.916 40.800 -0.071 0.000 1.299 143 D HN 0.015 nan 8.370 nan 0.000 0.537 144 V N 2.890 122.628 119.914 -0.293 0.000 2.417 144 V HA 0.469 4.596 4.120 0.012 0.000 0.291 144 V C -1.000 174.850 176.094 -0.407 0.000 1.024 144 V CA -0.515 61.570 62.300 -0.358 0.000 0.861 144 V CB 1.270 32.724 31.823 -0.615 0.000 0.985 144 V HN 0.377 nan 8.190 nan 0.000 0.436 145 H N 6.999 125.955 119.070 -0.191 0.000 2.640 145 H HA 0.458 5.021 4.556 0.012 0.000 0.297 145 H C 0.191 175.403 175.328 -0.193 0.000 1.073 145 H CA -0.637 55.316 56.048 -0.159 0.000 1.305 145 H CB 0.675 30.372 29.762 -0.109 0.000 1.404 145 H HN 0.480 nan 8.280 nan 0.000 0.459 146 I N 1.718 122.199 120.570 -0.148 0.000 2.692 146 I HA -0.063 4.114 4.170 0.012 0.000 0.284 146 I C 0.971 177.008 176.117 -0.134 0.000 1.159 146 I CA 0.238 61.426 61.300 -0.185 0.000 1.423 146 I CB 0.931 38.754 38.000 -0.295 0.000 1.380 146 I HN 0.509 nan 8.210 nan 0.000 0.580 147 S N 4.834 120.475 115.700 -0.098 0.000 2.405 147 S HA 0.331 4.808 4.470 0.012 0.000 0.291 147 S C 1.159 175.685 174.600 -0.124 0.000 1.137 147 S CA -0.264 57.888 58.200 -0.080 0.000 1.061 147 S CB 0.522 63.692 63.200 -0.050 0.000 1.001 147 S HN 0.709 nan 8.310 nan 0.000 0.507 148 A N 5.025 127.767 122.820 -0.130 0.000 2.019 148 A HA 0.092 4.419 4.320 0.012 0.000 0.219 148 A C 2.096 179.624 177.584 -0.094 0.000 1.164 148 A CA 1.611 53.548 52.037 -0.165 0.000 0.644 148 A CB -1.137 17.737 19.000 -0.210 0.000 0.805 148 A HN 0.925 nan 8.150 nan 0.000 0.449 149 G N -0.005 108.781 108.800 -0.023 0.000 2.404 149 G HA2 -0.283 3.684 3.960 0.012 0.000 0.215 149 G HA3 -0.283 3.684 3.960 0.012 0.000 0.215 149 G C 1.386 176.179 174.900 -0.177 0.000 1.174 149 G CA 1.300 46.303 45.100 -0.160 0.000 0.780 149 G HN 0.523 nan 8.290 nan 0.000 0.537 150 D N 0.433 120.749 120.400 -0.141 0.000 2.092 150 D HA -0.135 4.512 4.640 0.012 0.000 0.193 150 D C 2.417 178.640 176.300 -0.128 0.000 0.994 150 D CA 0.909 54.838 54.000 -0.118 0.000 0.828 150 D CB -0.470 40.300 40.800 -0.051 0.000 0.963 150 D HN 0.134 nan 8.370 nan 0.000 0.450 151 L N 0.771 121.902 121.223 -0.153 0.000 2.012 151 L HA -0.137 4.210 4.340 0.012 0.000 0.210 151 L C 2.457 179.205 176.870 -0.204 0.000 1.073 151 L CA 1.963 56.669 54.840 -0.224 0.000 0.748 151 L CB -1.267 40.623 42.059 -0.282 0.000 0.891 151 L HN 0.337 nan 8.230 nan 0.000 0.431 152 L N -1.782 119.289 121.223 -0.253 0.000 2.201 152 L HA 0.139 4.486 4.340 0.012 0.000 0.212 152 L C 2.228 179.128 176.870 0.050 0.000 1.105 152 L CA 1.929 56.691 54.840 -0.130 0.000 0.775 152 L CB -1.421 40.495 42.059 -0.238 0.000 0.913 152 L HN 0.113 nan 8.230 nan 0.000 0.440 153 A N -1.265 121.521 122.820 -0.056 0.000 1.956 153 A HA 0.073 4.400 4.320 0.012 0.000 0.212 153 A C 2.099 179.645 177.584 -0.064 0.000 1.188 153 A CA 0.948 52.951 52.037 -0.056 0.000 0.675 153 A CB -0.904 18.021 19.000 -0.124 0.000 0.845 153 A HN 0.595 nan 8.150 nan 0.000 0.455 154 c N -2.071 116.461 118.600 -0.113 0.000 2.611 154 c HA 0.163 4.740 4.570 0.012 0.000 0.282 154 c C 1.546 175.544 174.090 -0.153 0.000 1.321 154 c CA -0.419 55.849 56.329 -0.102 0.000 1.747 154 c CB -1.175 41.290 42.510 -0.076 0.000 2.124 154 c HN 0.611 nan 8.230 nan 0.000 0.531 155 C N 3.447 122.532 119.300 -0.359 0.000 2.484 155 C HA 0.281 4.748 4.460 0.012 0.000 0.494 155 C C 2.195 177.122 174.990 -0.105 0.000 1.052 155 C CA 0.154 58.905 59.018 -0.445 0.000 1.307 155 C CB -2.081 25.259 27.740 -0.667 0.000 1.464 155 C HN 0.723 nan 8.230 nan 0.000 0.564 156 S N 0.869 116.551 115.700 -0.030 0.000 2.419 156 S HA -0.143 4.334 4.470 0.012 0.000 0.233 156 S C 1.131 175.713 174.600 -0.031 0.000 1.016 156 S CA 1.646 59.844 58.200 -0.004 0.000 0.974 156 S CB -0.236 62.982 63.200 0.029 0.000 0.786 156 S HN 0.751 nan 8.310 nan 0.000 0.492 157 D N 0.490 120.880 120.400 -0.017 0.000 2.347 157 D HA 0.164 4.811 4.640 0.012 0.000 0.213 157 D C 1.385 177.633 176.300 -0.087 0.000 0.985 157 D CA 0.162 54.146 54.000 -0.026 0.000 0.879 157 D CB -0.453 40.367 40.800 0.033 0.000 0.919 157 D HN 0.441 nan 8.370 nan 0.000 0.526 158 C N -0.061 119.146 119.300 -0.155 0.000 2.456 158 C HA 0.427 4.894 4.460 0.012 0.000 0.279 158 C C 1.595 176.270 174.990 -0.526 0.000 1.427 158 C CA 0.748 59.582 59.018 -0.307 0.000 1.778 158 C CB -0.977 26.538 27.740 -0.376 0.000 1.842 158 C HN 0.512 nan 8.230 nan 0.000 0.531 159 G N -0.503 108.047 108.800 -0.416 0.000 2.534 159 G HA2 0.150 4.117 3.960 0.012 0.000 0.142 159 G HA3 0.150 4.117 3.960 0.012 0.000 0.142 159 G C -1.539 173.221 174.900 -0.233 0.000 1.178 159 G CA 0.335 45.192 45.100 -0.406 0.000 1.037 159 G HN 0.033 nan 8.290 nan 0.000 0.474 160 D N 0.347 120.638 120.400 -0.181 0.000 2.945 160 D HA 0.519 5.166 4.640 0.012 0.000 0.366 160 D C 1.252 177.608 176.300 0.094 0.000 1.352 160 D CA 1.483 55.466 54.000 -0.028 0.000 0.810 160 D CB -0.049 40.736 40.800 -0.025 0.000 1.170 160 D HN 1.549 nan 8.370 nan 0.000 0.461 161 G N 0.358 109.293 108.800 0.225 0.000 2.629 161 G HA2 -0.426 3.541 3.960 0.012 0.000 0.313 161 G HA3 -0.426 3.541 3.960 0.012 0.000 0.313 161 G C 1.508 176.653 174.900 0.409 0.000 1.217 161 G CA 0.401 45.730 45.100 0.382 0.000 0.994 161 G HN 0.457 nan 8.290 nan 0.000 0.549 162 c N 1.673 120.419 118.600 0.244 0.000 2.485 162 c HA 0.146 4.723 4.570 0.012 0.000 0.283 162 c C 1.967 176.152 174.090 0.159 0.000 1.478 162 c CA 0.947 57.391 56.329 0.192 0.000 1.741 162 c CB -1.386 41.183 42.510 0.099 0.000 1.675 162 c HN 0.538 nan 8.230 nan 0.000 0.573 163 N N 0.589 119.376 118.700 0.145 0.000 2.251 163 N HA 0.295 5.042 4.740 0.012 0.000 0.217 163 N C 0.708 176.266 175.510 0.080 0.000 1.124 163 N CA 0.857 53.959 53.050 0.087 0.000 0.843 163 N CB 0.540 39.053 38.487 0.045 0.000 1.024 163 N HN 0.610 nan 8.380 nan 0.000 0.501 164 G N -1.145 107.754 108.800 0.165 0.000 2.603 164 G HA2 0.280 4.247 3.960 0.012 0.000 0.686 164 G HA3 0.280 4.247 3.960 0.012 0.000 0.686 164 G C -0.364 174.329 174.900 -0.346 0.000 1.286 164 G CA -0.597 44.559 45.100 0.094 0.000 0.871 164 G HN 0.510 nan 8.290 nan 0.000 0.568 165 G N -0.944 107.443 108.800 -0.689 0.000 2.490 165 G HA2 0.651 4.618 3.960 0.012 0.000 0.308 165 G HA3 0.651 4.618 3.960 0.012 0.000 0.308 165 G C -2.039 172.470 174.900 -0.651 0.000 1.286 165 G CA 0.530 44.874 45.100 -1.261 0.000 0.825 165 G HN 1.207 nan 8.290 nan 0.000 0.479 166 D N -0.446 119.611 120.400 -0.572 0.000 2.425 166 D HA 0.618 5.265 4.640 0.012 0.000 0.240 166 D C -1.529 174.816 176.300 0.076 0.000 1.080 166 D CA -1.887 52.022 54.000 -0.152 0.000 0.836 166 D CB 2.842 43.562 40.800 -0.132 0.000 1.125 166 D HN -0.039 nan 8.370 nan 0.000 0.525 167 P HA -0.111 nan 4.420 nan 0.000 0.215 167 P C 0.616 178.125 177.300 0.348 0.000 1.157 167 P CA 0.867 64.158 63.100 0.318 0.000 0.868 167 P CB 0.308 32.156 31.700 0.247 0.000 0.788 168 D N -0.966 119.554 120.400 0.200 0.000 2.123 168 D HA -0.134 4.513 4.640 0.012 0.000 0.196 168 D C 2.038 178.466 176.300 0.212 0.000 0.992 168 D CA 1.107 55.213 54.000 0.176 0.000 0.833 168 D CB -0.476 40.374 40.800 0.084 0.000 0.954 168 D HN 0.146 nan 8.370 nan 0.000 0.455 169 R N 0.572 121.165 120.500 0.155 0.000 2.115 169 R HA 0.016 4.363 4.340 0.012 0.000 0.230 169 R C 2.285 178.721 176.300 0.227 0.000 1.111 169 R CA 1.064 57.252 56.100 0.146 0.000 0.976 169 R CB -0.221 30.110 30.300 0.051 0.000 0.870 169 R HN 0.090 nan 8.270 nan 0.000 0.445 170 A N 0.500 123.483 122.820 0.271 0.000 1.883 170 A HA -0.189 4.138 4.320 0.012 0.000 0.217 170 A C 1.644 179.338 177.584 0.183 0.000 1.186 170 A CA 1.296 53.492 52.037 0.265 0.000 0.624 170 A CB -0.811 18.356 19.000 0.278 0.000 0.822 170 A HN 0.424 nan 8.150 nan 0.000 0.444 171 W N -0.463 120.932 121.300 0.158 0.000 2.381 171 W HA 0.053 4.719 4.660 0.010 0.000 0.301 171 W C 2.808 179.423 176.519 0.160 0.000 1.205 171 W CA 1.325 58.758 57.345 0.146 0.000 1.285 171 W CB -0.479 28.997 29.460 0.027 0.000 1.133 171 W HN 0.373 nan 8.180 nan 0.000 0.521 172 A N -0.658 122.355 122.820 0.322 0.000 1.948 172 A HA -0.303 4.024 4.320 0.012 0.000 0.220 172 A C 1.776 179.493 177.584 0.222 0.000 1.177 172 A CA 1.866 54.030 52.037 0.213 0.000 0.636 172 A CB -1.394 17.703 19.000 0.162 0.000 0.815 172 A HN 0.468 nan 8.150 nan 0.000 0.449 173 Y N -1.299 119.092 120.300 0.151 0.000 2.242 173 Y HA -0.162 4.395 4.550 0.011 0.000 0.291 173 Y C 1.972 177.985 175.900 0.189 0.000 1.137 173 Y CA 1.762 59.948 58.100 0.143 0.000 1.181 173 Y CB -0.383 38.161 38.460 0.139 0.000 0.989 173 Y HN 0.352 nan 8.280 nan 0.000 0.527 174 F N -0.232 119.801 119.950 0.140 0.000 2.171 174 F HA -0.175 4.358 4.527 0.010 0.000 0.300 174 F C 2.602 178.407 175.800 0.008 0.000 1.090 174 F CA 1.728 59.750 58.000 0.038 0.000 1.293 174 F CB -1.047 37.916 39.000 -0.063 0.000 1.013 174 F HN 0.112 nan 8.300 nan 0.000 0.486 175 S N -0.850 114.848 115.700 -0.003 0.000 2.362 175 S HA -0.110 4.367 4.470 0.012 0.000 0.221 175 S C 2.324 176.878 174.600 -0.077 0.000 1.032 175 S CA 1.353 59.484 58.200 -0.116 0.000 0.973 175 S CB -0.670 62.495 63.200 -0.058 0.000 0.849 175 S HN 0.553 nan 8.310 nan 0.000 0.465 176 S N -0.697 114.967 115.700 -0.060 0.000 2.436 176 S HA 0.060 4.537 4.470 0.012 0.000 0.228 176 S C 1.496 176.009 174.600 -0.146 0.000 1.014 176 S CA 1.257 59.410 58.200 -0.078 0.000 0.950 176 S CB -0.327 62.845 63.200 -0.047 0.000 0.784 176 S HN 0.527 nan 8.310 nan 0.000 0.504 177 T N -0.179 114.212 114.554 -0.272 0.000 3.176 177 T HA 0.582 4.939 4.350 0.012 0.000 0.259 177 T C 0.732 175.290 174.700 -0.235 0.000 0.978 177 T CA 0.364 62.236 62.100 -0.378 0.000 1.050 177 T CB 0.382 68.708 68.868 -0.904 0.000 1.136 177 T HN 1.012 nan 8.240 nan 0.000 0.465 178 G N 1.111 109.811 108.800 -0.166 0.000 2.662 178 G HA2 0.056 4.023 3.960 0.012 0.000 0.686 178 G HA3 0.056 4.023 3.960 0.012 0.000 0.686 178 G C -1.473 173.574 174.900 0.244 0.000 1.271 178 G CA -0.984 44.192 45.100 0.126 0.000 0.816 178 G HN 0.447 nan 8.290 nan 0.000 0.608 179 L N 0.154 121.600 121.223 0.372 0.000 2.401 179 L HA 0.726 5.073 4.340 0.012 0.000 0.266 179 L C 1.080 178.124 176.870 0.290 0.000 0.991 179 L CA -1.345 53.668 54.840 0.287 0.000 0.818 179 L CB 2.003 44.167 42.059 0.174 0.000 1.321 179 L HN 1.055 nan 8.230 nan 0.000 0.413 180 V N -0.467 119.564 119.914 0.194 0.000 3.385 180 V HA 0.563 4.690 4.120 0.012 0.000 0.301 180 V C 0.592 176.791 176.094 0.174 0.000 1.082 180 V CA -0.400 62.025 62.300 0.209 0.000 1.085 180 V CB 1.431 33.316 31.823 0.104 0.000 1.152 180 V HN 0.907 nan 8.190 nan 0.000 0.465 181 S N 0.560 116.377 115.700 0.195 0.000 2.645 181 S HA 0.221 4.698 4.470 0.012 0.000 0.266 181 S C 0.675 175.310 174.600 0.059 0.000 1.258 181 S CA 0.174 58.417 58.200 0.072 0.000 0.990 181 S CB 1.131 64.390 63.200 0.099 0.000 0.967 181 S HN 1.073 nan 8.310 nan 0.000 0.556 182 D N -0.564 119.862 120.400 0.043 0.000 2.363 182 D HA -0.141 4.506 4.640 0.012 0.000 0.226 182 D C 1.107 177.446 176.300 0.065 0.000 1.020 182 D CA 0.492 54.505 54.000 0.021 0.000 0.892 182 D CB -0.450 40.342 40.800 -0.014 0.000 0.900 182 D HN 0.658 nan 8.370 nan 0.000 0.531 183 Y N 0.302 120.588 120.300 -0.022 0.000 2.243 183 Y HA -0.034 4.525 4.550 0.015 0.000 0.293 183 Y C 2.388 178.276 175.900 -0.019 0.000 1.124 183 Y CA 0.860 58.948 58.100 -0.019 0.000 1.159 183 Y CB -0.594 37.868 38.460 0.004 0.000 1.008 183 Y HN 0.220 nan 8.280 nan 0.000 0.527 184 c N 0.690 119.264 118.600 -0.043 0.000 2.476 184 c HA -0.006 4.571 4.570 0.012 0.000 0.278 184 c C 0.964 174.979 174.090 -0.125 0.000 1.274 184 c CA 0.897 57.154 56.329 -0.119 0.000 1.713 184 c CB -0.991 41.515 42.510 -0.007 0.000 2.039 184 c HN 0.581 nan 8.230 nan 0.000 0.484 185 Q N 0.763 120.513 119.800 -0.083 0.000 2.932 185 Q HA 0.343 4.690 4.340 0.012 0.000 0.248 185 Q C -2.610 173.322 176.000 -0.113 0.000 0.982 185 Q CA -1.647 54.087 55.803 -0.116 0.000 0.730 185 Q CB 1.638 30.308 28.738 -0.114 0.000 1.249 185 Q HN 0.397 nan 8.270 nan 0.000 0.476 186 P HA -0.127 nan 4.420 nan 0.000 0.268 186 P C -0.853 176.361 177.300 -0.145 0.000 1.208 186 P CA -0.123 62.913 63.100 -0.106 0.000 0.777 186 P CB 0.399 32.031 31.700 -0.115 0.000 0.875 187 Y N 5.067 125.218 120.300 -0.248 0.000 2.632 187 Y HA 0.031 4.588 4.550 0.012 0.000 0.329 187 Y C -0.892 174.756 175.900 -0.420 0.000 1.174 187 Y CA -1.088 56.823 58.100 -0.315 0.000 1.469 187 Y CB 0.009 38.313 38.460 -0.259 0.000 1.242 187 Y HN 0.391 nan 8.280 nan 0.000 0.540 188 P HA 0.002 nan 4.420 nan 0.000 0.241 188 P C -0.902 175.727 177.300 -1.117 0.000 1.191 188 P CA 0.696 63.133 63.100 -1.105 0.000 0.771 188 P CB 0.188 31.070 31.700 -1.362 0.000 0.929 189 F N 2.321 121.804 119.950 -0.777 0.000 2.495 189 F HA 0.478 5.012 4.527 0.012 0.000 0.327 189 F C -2.000 173.581 175.800 -0.366 0.000 1.103 189 F CA -3.541 54.026 58.000 -0.722 0.000 0.949 189 F CB 0.912 39.442 39.000 -0.782 0.000 1.142 189 F HN -0.220 nan 8.300 nan 0.000 0.457 190 P HA 0.106 nan 4.420 nan 0.000 0.276 190 P C -0.362 176.833 177.300 -0.175 0.000 1.252 190 P CA -0.300 62.699 63.100 -0.169 0.000 0.802 190 P CB 0.590 32.220 31.700 -0.116 0.000 1.035 191 H N -0.322 118.627 119.070 -0.201 0.000 3.092 191 H HA 0.033 4.595 4.556 0.011 0.000 0.332 191 H C 0.610 175.756 175.328 -0.304 0.000 1.029 191 H CA 0.523 56.325 56.048 -0.411 0.000 1.376 191 H CB -0.065 29.063 29.762 -1.057 0.000 1.329 191 H HN 0.606 nan 8.280 nan 0.000 0.598 192 c N 0.721 119.279 118.600 -0.070 0.000 3.288 192 c HA 0.551 5.128 4.570 0.012 0.000 0.318 192 c C 0.320 174.392 174.090 -0.031 0.000 1.356 192 c CA -1.107 55.231 56.329 0.013 0.000 1.359 192 c CB 1.406 43.932 42.510 0.027 0.000 1.688 192 c HN 0.717 nan 8.230 nan 0.000 0.467 193 S N 0.503 116.219 115.700 0.026 0.000 2.452 193 S HA 0.437 4.914 4.470 0.012 0.000 0.284 193 S C -0.488 173.993 174.600 -0.198 0.000 1.171 193 S CA -0.214 58.024 58.200 0.063 0.000 1.064 193 S CB -0.142 63.128 63.200 0.117 0.000 0.967 193 S HN 0.787 nan 8.310 nan 0.000 0.484 194 H N 4.996 124.010 119.070 -0.094 0.000 2.690 194 H HA 0.209 4.772 4.556 0.012 0.000 0.289 194 H C 0.096 175.267 175.328 -0.263 0.000 1.089 194 H CA -0.312 55.455 56.048 -0.468 0.000 1.299 194 H CB 0.256 29.616 29.762 -0.670 0.000 1.405 194 H HN 0.840 nan 8.280 nan 0.000 0.463 195 H N 0.679 119.708 119.070 -0.068 0.000 2.741 195 H HA -0.190 4.373 4.556 0.012 0.000 0.305 195 H C 0.023 175.419 175.328 0.113 0.000 1.169 195 H CA 0.998 57.055 56.048 0.015 0.000 1.144 195 H CB -1.491 28.282 29.762 0.018 0.000 1.397 195 H HN 0.685 nan 8.280 nan 0.000 0.409 196 S N -1.420 114.369 115.700 0.149 0.000 2.615 196 S HA 0.516 4.993 4.470 0.012 0.000 0.268 196 S C -0.944 173.701 174.600 0.075 0.000 1.146 196 S CA -1.346 56.930 58.200 0.127 0.000 0.818 196 S CB 2.871 66.170 63.200 0.166 0.000 1.111 196 S HN 0.117 nan 8.310 nan 0.000 0.465 197 K N 1.686 122.116 120.400 0.051 0.000 2.297 197 K HA 0.387 4.714 4.320 0.012 0.000 0.286 197 K C -0.097 176.520 176.600 0.027 0.000 1.053 197 K CA -0.198 56.105 56.287 0.028 0.000 0.940 197 K CB 1.481 33.987 32.500 0.010 0.000 1.019 197 K HN 0.648 nan 8.250 nan 0.000 0.475 198 S N 2.717 118.427 115.700 0.015 0.000 2.465 198 S HA 0.114 4.591 4.470 0.012 0.000 0.279 198 S C 0.962 175.501 174.600 -0.102 0.000 1.201 198 S CA -0.429 57.753 58.200 -0.030 0.000 1.053 198 S CB 0.456 63.635 63.200 -0.035 0.000 0.953 198 S HN 0.451 nan 8.310 nan 0.000 0.488 199 K N 3.534 123.868 120.400 -0.111 0.000 2.211 199 K HA -0.019 4.308 4.320 0.012 0.000 0.203 199 K C 1.075 177.560 176.600 -0.193 0.000 1.050 199 K CA 0.800 57.016 56.287 -0.117 0.000 0.945 199 K CB -0.082 32.370 32.500 -0.080 0.000 0.732 199 K HN 0.542 nan 8.250 nan 0.000 0.451 200 N N 0.159 118.641 118.700 -0.364 0.000 2.515 200 N HA -0.049 4.698 4.740 0.012 0.000 0.185 200 N C 0.907 176.152 175.510 -0.441 0.000 1.109 200 N CA 1.088 53.827 53.050 -0.518 0.000 0.903 200 N CB 0.610 38.477 38.487 -1.033 0.000 0.969 200 N HN 0.393 nan 8.380 nan 0.000 0.450 201 G N 0.140 108.757 108.800 -0.305 0.000 2.137 201 G HA2 -0.278 3.689 3.960 0.012 0.000 0.237 201 G HA3 -0.278 3.689 3.960 0.012 0.000 0.237 201 G C -0.294 174.609 174.900 0.005 0.000 1.002 201 G CA -0.317 44.712 45.100 -0.118 0.000 0.702 201 G HN 0.438 nan 8.290 nan 0.000 0.515 202 Y N 1.062 121.387 120.300 0.041 0.000 2.425 202 Y HA 0.357 4.913 4.550 0.011 0.000 0.331 202 Y C -1.080 174.861 175.900 0.068 0.000 1.157 202 Y CA -1.853 56.295 58.100 0.080 0.000 1.372 202 Y CB 0.596 39.109 38.460 0.088 0.000 1.253 202 Y HN 0.076 nan 8.280 nan 0.000 0.536 203 P HA 0.033 nan 4.420 nan 0.000 0.272 203 P C -2.635 174.727 177.300 0.103 0.000 1.223 203 P CA -1.599 61.573 63.100 0.121 0.000 0.784 203 P CB 0.162 31.897 31.700 0.058 0.000 0.923 204 P HA 0.020 nan 4.420 nan 0.000 0.268 204 P C 0.638 177.884 177.300 -0.089 0.000 1.204 204 P CA 0.003 63.059 63.100 -0.073 0.000 0.768 204 P CB 0.364 32.001 31.700 -0.105 0.000 0.842 205 c N 1.974 120.474 118.600 -0.168 0.000 2.409 205 c HA -0.121 4.456 4.570 0.012 0.000 0.284 205 c C 2.872 176.871 174.090 -0.151 0.000 1.354 205 c CA 1.714 57.952 56.329 -0.151 0.000 1.787 205 c CB -1.937 40.291 42.510 -0.471 0.000 1.900 205 c HN 0.703 nan 8.230 nan 0.000 0.520 206 S N 1.631 117.210 115.700 -0.202 0.000 2.469 206 S HA -0.249 4.228 4.470 0.012 0.000 0.238 206 S C 1.749 176.223 174.600 -0.210 0.000 0.998 206 S CA 1.447 59.535 58.200 -0.187 0.000 0.957 206 S CB -0.707 62.397 63.200 -0.159 0.000 0.764 206 S HN 0.907 nan 8.310 nan 0.000 0.514 207 Q N -0.276 119.353 119.800 -0.284 0.000 2.432 207 Q HA 0.214 4.561 4.340 0.012 0.000 0.205 207 Q C -0.328 175.343 176.000 -0.548 0.000 0.945 207 Q CA 0.109 55.661 55.803 -0.417 0.000 0.924 207 Q CB -0.215 28.213 28.738 -0.516 0.000 1.016 207 Q HN 0.584 nan 8.270 nan 0.000 0.503 208 F N 1.581 121.295 119.950 -0.393 0.000 2.421 208 F HA 0.338 4.873 4.527 0.012 0.000 0.337 208 F C -0.001 175.386 175.800 -0.687 0.000 1.105 208 F CA -1.307 56.291 58.000 -0.670 0.000 1.049 208 F CB 1.232 39.561 39.000 -1.119 0.000 1.139 208 F HN -0.025 nan 8.300 nan 0.000 0.479 209 N N 3.382 121.833 118.700 -0.415 0.000 2.707 209 N HA 0.282 5.029 4.740 0.012 0.000 0.235 209 N C -1.785 173.606 175.510 -0.198 0.000 1.028 209 N CA -0.318 52.567 53.050 -0.274 0.000 0.906 209 N CB -0.033 38.377 38.487 -0.127 0.000 1.131 209 N HN 0.209 nan 8.380 nan 0.000 0.509 210 F N 1.257 121.112 119.950 -0.159 0.000 2.388 210 F HA 0.391 4.926 4.527 0.012 0.000 0.358 210 F C 0.475 176.145 175.800 -0.216 0.000 1.122 210 F CA -1.211 56.606 58.000 -0.304 0.000 1.056 210 F CB 0.793 39.259 39.000 -0.890 0.000 1.155 210 F HN 0.183 nan 8.300 nan 0.000 0.461 211 D N 1.122 121.596 120.400 0.123 0.000 2.312 211 D HA 0.162 4.809 4.640 0.012 0.000 0.248 211 D C 0.083 176.475 176.300 0.154 0.000 1.086 211 D CA -0.186 53.873 54.000 0.099 0.000 0.948 211 D CB 0.955 41.809 40.800 0.090 0.000 1.162 211 D HN 0.341 nan 8.370 nan 0.000 0.446 212 T N 2.902 117.535 114.554 0.131 0.000 2.849 212 T HA 0.140 4.497 4.350 0.012 0.000 0.289 212 T C -1.973 172.788 174.700 0.101 0.000 1.010 212 T CA -0.696 61.489 62.100 0.141 0.000 1.161 212 T CB -0.031 68.901 68.868 0.106 0.000 0.989 212 T HN 0.186 nan 8.240 nan 0.000 0.523 213 P HA 0.238 nan 4.420 nan 0.000 0.274 213 P C -0.022 177.250 177.300 -0.047 0.000 1.246 213 P CA -0.792 62.285 63.100 -0.039 0.000 0.795 213 P CB 0.578 32.164 31.700 -0.190 0.000 1.006 214 K N 0.952 121.320 120.400 -0.053 0.000 2.382 214 K HA 0.088 4.415 4.320 0.012 0.000 0.275 214 K C -0.349 176.190 176.600 -0.101 0.000 1.009 214 K CA -0.405 55.853 56.287 -0.048 0.000 0.970 214 K CB 0.149 32.632 32.500 -0.028 0.000 0.934 214 K HN 0.540 nan 8.250 nan 0.000 0.479 215 c N 5.212 123.746 118.600 -0.109 0.000 2.648 215 c HA 0.174 4.751 4.570 0.012 0.000 0.415 215 c C -0.545 173.338 174.090 -0.345 0.000 1.366 215 c CA -0.359 55.823 56.329 -0.246 0.000 1.756 215 c CB -0.959 41.395 42.510 -0.260 0.000 2.549 215 c HN 0.730 nan 8.230 nan 0.000 0.597 216 D N 3.889 124.054 120.400 -0.392 0.000 2.252 216 D HA 0.256 4.903 4.640 0.012 0.000 0.245 216 D C -0.440 175.578 176.300 -0.471 0.000 1.009 216 D CA -0.184 53.636 54.000 -0.301 0.000 0.870 216 D CB 1.207 41.913 40.800 -0.157 0.000 1.251 216 D HN 0.679 nan 8.370 nan 0.000 0.460 217 Y N -0.379 119.917 120.300 -0.007 0.000 2.481 217 Y HA 0.093 4.649 4.550 0.011 0.000 0.247 217 Y C 1.151 177.046 175.900 -0.007 0.000 1.151 217 Y CA -0.172 57.931 58.100 0.004 0.000 1.238 217 Y CB 0.778 39.244 38.460 0.009 0.000 1.179 217 Y HN 0.254 nan 8.280 nan 0.000 0.524 218 T N -3.421 111.180 114.554 0.079 0.000 2.910 218 T HA 0.471 4.828 4.350 0.012 0.000 0.287 218 T C -0.109 174.575 174.700 -0.027 0.000 1.050 218 T CA -0.954 61.163 62.100 0.028 0.000 1.011 218 T CB 1.062 69.945 68.868 0.026 0.000 1.195 218 T HN -0.044 nan 8.240 nan 0.000 0.540 219 c N 1.645 120.218 118.600 -0.045 0.000 2.689 219 c HA 0.218 4.795 4.570 0.012 0.000 0.409 219 c C 1.847 175.876 174.090 -0.102 0.000 1.293 219 c CA -0.112 56.164 56.329 -0.089 0.000 2.136 219 c CB -0.411 42.028 42.510 -0.119 0.000 2.719 219 c HN 0.961 nan 8.230 nan 0.000 0.644 220 D N 0.503 120.825 120.400 -0.130 0.000 2.117 220 D HA -0.075 4.572 4.640 0.012 0.000 0.197 220 D C 0.632 176.864 176.300 -0.113 0.000 0.987 220 D CA 1.508 55.432 54.000 -0.126 0.000 0.829 220 D CB -0.241 40.471 40.800 -0.147 0.000 0.961 220 D HN 0.646 nan 8.370 nan 0.000 0.460 221 D N 0.152 120.471 120.400 -0.135 0.000 2.393 221 D HA 0.054 4.701 4.640 0.012 0.000 0.232 221 D C -1.846 174.392 176.300 -0.102 0.000 1.192 221 D CA -2.043 51.887 54.000 -0.117 0.000 0.882 221 D CB 1.433 42.146 40.800 -0.145 0.000 1.038 221 D HN -0.003 nan 8.370 nan 0.000 0.499 222 P HA -0.059 nan 4.420 nan 0.000 0.242 222 P C 1.040 178.313 177.300 -0.044 0.000 1.197 222 P CA 0.650 63.719 63.100 -0.052 0.000 0.765 222 P CB -0.091 31.588 31.700 -0.035 0.000 0.936 223 T N -3.519 111.006 114.554 -0.048 0.000 3.088 223 T HA 0.107 4.464 4.350 0.012 0.000 0.259 223 T C 0.893 175.572 174.700 -0.035 0.000 1.122 223 T CA 0.014 62.094 62.100 -0.033 0.000 1.095 223 T CB -0.662 68.191 68.868 -0.026 0.000 0.930 223 T HN -0.005 nan 8.240 nan 0.000 0.508 224 I N 4.333 124.861 120.570 -0.069 0.000 2.396 224 I HA 0.273 4.450 4.170 0.012 0.000 0.289 224 I C -2.026 174.066 176.117 -0.041 0.000 1.056 224 I CA -2.609 58.647 61.300 -0.074 0.000 1.365 224 I CB 0.905 38.772 38.000 -0.222 0.000 1.407 224 I HN 0.063 nan 8.210 nan 0.000 0.509 225 P HA 0.057 nan 4.420 nan 0.000 0.271 225 P C -0.325 176.976 177.300 0.001 0.000 1.216 225 P CA -0.180 62.919 63.100 -0.001 0.000 0.776 225 P CB 0.937 32.641 31.700 0.007 0.000 0.881 226 V N 3.946 123.858 119.914 -0.004 0.000 2.529 226 V HA 0.006 4.133 4.120 0.012 0.000 0.292 226 V C 0.646 176.726 176.094 -0.024 0.000 1.028 226 V CA 0.261 62.562 62.300 0.000 0.000 1.074 226 V CB 0.834 32.664 31.823 0.011 0.000 0.958 226 V HN 0.263 nan 8.190 nan 0.000 0.481 227 V N 4.957 124.850 119.914 -0.035 0.000 2.350 227 V HA 0.342 4.469 4.120 0.012 0.000 0.285 227 V C -0.018 175.932 176.094 -0.240 0.000 1.014 227 V CA -0.771 61.418 62.300 -0.184 0.000 0.831 227 V CB 1.522 33.196 31.823 -0.247 0.000 1.000 227 V HN 0.882 nan 8.190 nan 0.000 0.433 228 N N 3.664 122.234 118.700 -0.216 0.000 2.422 228 N HA 0.419 5.166 4.740 0.012 0.000 0.266 228 N C -1.273 174.151 175.510 -0.143 0.000 1.007 228 N CA -0.194 52.814 53.050 -0.070 0.000 0.941 228 N CB 0.622 39.107 38.487 -0.003 0.000 1.115 228 N HN 0.511 nan 8.380 nan 0.000 0.492 229 Y N 2.026 122.417 120.300 0.151 0.000 2.342 229 Y HA 0.518 5.073 4.550 0.009 0.000 0.334 229 Y C 0.683 176.784 175.900 0.334 0.000 1.067 229 Y CA -0.553 57.704 58.100 0.262 0.000 1.128 229 Y CB 1.363 40.004 38.460 0.301 0.000 1.200 229 Y HN 0.244 nan 8.280 nan 0.000 0.464 230 R N 0.612 121.285 120.500 0.288 0.000 2.837 230 R HA 0.614 4.961 4.340 0.012 0.000 0.271 230 R C -0.854 175.066 176.300 -0.632 0.000 0.993 230 R CA -1.010 54.957 56.100 -0.222 0.000 0.931 230 R CB 2.128 32.370 30.300 -0.096 0.000 1.206 230 R HN 0.777 nan 8.270 nan 0.000 0.474 231 S N 0.396 115.375 115.700 -1.202 0.000 2.687 231 S HA 0.296 4.773 4.470 0.012 0.000 0.283 231 S C 0.622 175.069 174.600 -0.255 0.000 1.170 231 S CA -0.936 56.820 58.200 -0.740 0.000 1.008 231 S CB 0.763 63.482 63.200 -0.802 0.000 1.026 231 S HN 0.933 nan 8.310 nan 0.000 0.541 232 W N 0.318 121.497 121.300 -0.202 0.000 3.107 232 W HA 0.348 5.014 4.660 0.010 0.000 0.293 232 W C -0.045 176.437 176.519 -0.062 0.000 1.239 232 W CA 0.148 57.427 57.345 -0.110 0.000 1.653 232 W CB -0.624 28.792 29.460 -0.074 0.000 1.068 232 W HN 0.664 nan 8.180 nan 0.000 0.615 233 T N 0.807 115.016 114.554 -0.575 0.000 2.840 233 T HA 0.470 4.827 4.350 0.012 0.000 0.317 233 T C -1.260 173.214 174.700 -0.377 0.000 1.401 233 T CA -0.158 61.662 62.100 -0.467 0.000 1.028 233 T CB 1.750 70.150 68.868 -0.780 0.000 1.317 233 T HN -0.120 nan 8.240 nan 0.000 0.495 234 S N 1.572 117.139 115.700 -0.222 0.000 2.569 234 S HA 0.917 5.394 4.470 0.012 0.000 0.280 234 S C -1.841 172.633 174.600 -0.209 0.000 1.111 234 S CA -0.744 57.296 58.200 -0.267 0.000 0.887 234 S CB 1.382 64.556 63.200 -0.044 0.000 1.095 234 S HN 0.802 nan 8.310 nan 0.000 0.476 235 Y N -1.488 118.679 120.300 -0.222 0.000 2.641 235 Y HA 0.834 5.391 4.550 0.011 0.000 0.333 235 Y C -0.809 174.928 175.900 -0.273 0.000 1.174 235 Y CA -1.629 56.331 58.100 -0.234 0.000 1.057 235 Y CB 0.401 38.695 38.460 -0.277 0.000 1.322 235 Y HN 0.762 nan 8.280 nan 0.000 0.457 236 A N 2.648 125.478 122.820 0.017 0.000 2.303 236 A HA 0.825 5.152 4.320 0.012 0.000 0.317 236 A C -1.388 176.187 177.584 -0.015 0.000 1.149 236 A CA -0.663 51.351 52.037 -0.038 0.000 0.822 236 A CB 0.735 19.729 19.000 -0.011 0.000 1.131 236 A HN 0.598 nan 8.150 nan 0.000 0.493 237 L N 0.974 122.185 121.223 -0.020 0.000 2.354 237 L HA 0.667 5.014 4.340 0.012 0.000 0.269 237 L C -0.075 176.931 176.870 0.228 0.000 1.005 237 L CA -0.232 54.648 54.840 0.068 0.000 0.819 237 L CB 1.449 43.492 42.059 -0.028 0.000 1.311 237 L HN 0.971 nan 8.230 nan 0.000 0.423 238 Q N 0.511 120.428 119.800 0.195 0.000 2.309 238 Q HA 0.604 4.951 4.340 0.012 0.000 0.273 238 Q C -0.525 175.450 176.000 -0.042 0.000 1.040 238 Q CA -0.160 55.702 55.803 0.098 0.000 0.834 238 Q CB 2.584 31.355 28.738 0.055 0.000 1.345 238 Q HN 0.918 nan 8.270 nan 0.000 0.414 239 G N 2.139 110.769 108.800 -0.282 0.000 2.699 239 G HA2 -0.238 3.729 3.960 0.012 0.000 0.686 239 G HA3 -0.238 3.729 3.960 0.012 0.000 0.686 239 G C 0.151 174.880 174.900 -0.285 0.000 1.301 239 G CA 0.045 45.001 45.100 -0.239 0.000 0.816 239 G HN 0.805 nan 8.290 nan 0.000 0.595 240 E N -0.378 119.761 120.200 -0.101 0.000 2.058 240 E HA -0.194 4.163 4.350 0.012 0.000 0.194 240 E C 1.844 178.497 176.600 0.087 0.000 0.997 240 E CA 1.929 58.387 56.400 0.096 0.000 0.801 240 E CB -0.067 29.653 29.700 0.033 0.000 0.746 240 E HN 0.579 nan 8.360 nan 0.000 0.450 241 D N -0.082 120.304 120.400 -0.023 0.000 2.117 241 D HA -0.165 4.482 4.640 0.012 0.000 0.198 241 D C 1.581 177.866 176.300 -0.025 0.000 0.982 241 D CA 1.518 55.471 54.000 -0.080 0.000 0.828 241 D CB -0.040 40.689 40.800 -0.118 0.000 0.967 241 D HN 0.129 nan 8.370 nan 0.000 0.464 242 D N -0.998 119.457 120.400 0.091 0.000 2.104 242 D HA -0.182 4.465 4.640 0.012 0.000 0.194 242 D C 1.718 178.254 176.300 0.393 0.000 0.994 242 D CA 0.923 55.096 54.000 0.288 0.000 0.830 242 D CB -0.267 40.731 40.800 0.329 0.000 0.959 242 D HN 0.321 nan 8.370 nan 0.000 0.452 243 Y N 0.303 120.713 120.300 0.183 0.000 2.114 243 Y HA -0.084 4.473 4.550 0.012 0.000 0.284 243 Y C 2.498 178.597 175.900 0.333 0.000 1.143 243 Y CA 0.698 58.979 58.100 0.302 0.000 1.135 243 Y CB -0.845 37.658 38.460 0.071 0.000 0.980 243 Y HN 0.016 nan 8.280 nan 0.000 0.499 244 M N -0.815 119.001 119.600 0.361 0.000 2.108 244 M HA -0.252 4.235 4.480 0.012 0.000 0.261 244 M C 2.357 178.687 176.300 0.049 0.000 1.066 244 M CA 1.816 57.075 55.300 -0.069 0.000 1.107 244 M CB -0.382 31.783 32.600 -0.726 0.000 1.356 244 M HN 0.063 nan 8.290 nan 0.000 0.406 245 R N 0.131 120.644 120.500 0.023 0.000 2.090 245 R HA -0.172 4.175 4.340 0.012 0.000 0.228 245 R C 2.082 178.638 176.300 0.426 0.000 1.110 245 R CA 1.560 57.698 56.100 0.064 0.000 0.973 245 R CB -0.008 30.005 30.300 -0.479 0.000 0.869 245 R HN 0.212 nan 8.270 nan 0.000 0.440 246 E N 0.584 121.063 120.200 0.465 0.000 2.047 246 E HA -0.194 4.163 4.350 0.012 0.000 0.191 246 E C 1.770 178.652 176.600 0.469 0.000 0.987 246 E CA 1.107 57.785 56.400 0.463 0.000 0.799 246 E CB -0.320 29.443 29.700 0.105 0.000 0.752 246 E HN 0.267 nan 8.360 nan 0.000 0.449 247 L N -0.200 121.354 121.223 0.552 0.000 2.042 247 L HA -0.068 4.279 4.340 0.012 0.000 0.210 247 L C 2.214 179.309 176.870 0.375 0.000 1.076 247 L CA 1.820 56.988 54.840 0.545 0.000 0.749 247 L CB -0.716 41.693 42.059 0.583 0.000 0.893 247 L HN 0.305 nan 8.230 nan 0.000 0.432 248 F N -0.833 119.123 119.950 0.011 0.000 2.095 248 F HA -0.268 4.268 4.527 0.014 0.000 0.298 248 F C 1.927 177.759 175.800 0.054 0.000 1.104 248 F CA 1.781 59.576 58.000 -0.342 0.000 1.232 248 F CB -0.386 38.428 39.000 -0.310 0.000 0.987 248 F HN 0.073 nan 8.300 nan 0.000 0.475 249 F N -0.106 120.037 119.950 0.322 0.000 2.270 249 F HA 0.101 4.634 4.527 0.011 0.000 0.295 249 F C 2.226 178.242 175.800 0.360 0.000 1.087 249 F CA 1.257 59.434 58.000 0.295 0.000 1.365 249 F CB -0.169 39.026 39.000 0.325 0.000 1.056 249 F HN -0.192 nan 8.300 nan 0.000 0.506 250 R N -1.106 119.685 120.500 0.484 0.000 2.517 250 R HA 0.370 4.717 4.340 0.012 0.000 0.265 250 R C 0.601 176.897 176.300 -0.007 0.000 0.921 250 R CA 0.433 56.672 56.100 0.232 0.000 1.054 250 R CB 1.006 31.436 30.300 0.215 0.000 1.340 250 R HN 0.285 nan 8.270 nan 0.000 0.551 251 G N 1.795 110.694 108.800 0.165 0.000 2.660 251 G HA2 -0.191 3.776 3.960 0.012 0.000 0.247 251 G HA3 -0.191 3.776 3.960 0.012 0.000 0.247 251 G C -2.733 172.308 174.900 0.235 0.000 1.328 251 G CA -1.223 43.913 45.100 0.060 0.000 0.884 251 G HN -0.097 nan 8.290 nan 0.000 0.531 252 P HA 0.499 nan 4.420 nan 0.000 0.266 252 P C -0.155 177.254 177.300 0.182 0.000 1.193 252 P CA 0.627 63.801 63.100 0.123 0.000 0.770 252 P CB 0.102 31.846 31.700 0.074 0.000 0.836 253 F N -1.298 118.627 119.950 -0.042 0.000 2.715 253 F HA 0.616 5.150 4.527 0.011 0.000 0.318 253 F C -0.712 175.011 175.800 -0.128 0.000 1.141 253 F CA -1.494 56.427 58.000 -0.131 0.000 0.950 253 F CB 1.227 40.018 39.000 -0.349 0.000 1.374 253 F HN 0.172 nan 8.300 nan 0.000 0.477 254 E N 1.514 121.758 120.200 0.072 0.000 2.216 254 E HA 0.617 4.974 4.350 0.012 0.000 0.279 254 E C -1.275 175.286 176.600 -0.064 0.000 0.997 254 E CA -0.923 55.494 56.400 0.028 0.000 0.817 254 E CB 1.875 31.751 29.700 0.294 0.000 1.096 254 E HN 0.795 nan 8.360 nan 0.000 0.393 255 V N 0.111 119.946 119.914 -0.132 0.000 3.102 255 V HA 0.989 5.116 4.120 0.012 0.000 0.312 255 V C -1.008 175.111 176.094 0.042 0.000 1.135 255 V CA -0.668 61.585 62.300 -0.078 0.000 1.022 255 V CB 1.458 33.142 31.823 -0.231 0.000 1.056 255 V HN 0.773 nan 8.190 nan 0.000 0.436 256 A N 1.952 124.849 122.820 0.128 0.000 2.498 256 A HA 1.055 5.382 4.320 0.012 0.000 0.298 256 A C -1.064 176.685 177.584 0.275 0.000 1.075 256 A CA -0.479 51.646 52.037 0.147 0.000 0.714 256 A CB 1.791 20.838 19.000 0.077 0.000 1.299 256 A HN 2.198 nan 8.150 nan 0.000 0.407 257 F N -0.675 119.283 119.950 0.014 0.000 2.711 257 F HA 0.697 5.231 4.527 0.011 0.000 0.313 257 F C -1.447 174.358 175.800 0.007 0.000 1.141 257 F CA -1.342 56.682 58.000 0.040 0.000 0.941 257 F CB 0.915 39.949 39.000 0.056 0.000 1.349 257 F HN 0.344 nan 8.300 nan 0.000 0.464 258 D N 2.102 122.522 120.400 0.033 0.000 2.295 258 D HA 0.370 5.017 4.640 0.012 0.000 0.248 258 D C -0.420 175.673 176.300 -0.344 0.000 1.154 258 D CA 0.001 53.932 54.000 -0.115 0.000 0.857 258 D CB 1.994 42.851 40.800 0.095 0.000 1.117 258 D HN 0.418 nan 8.370 nan 0.000 0.468 259 V N 3.840 123.354 119.914 -0.667 0.000 2.432 259 V HA 0.180 4.307 4.120 0.012 0.000 0.275 259 V C -0.297 175.454 176.094 -0.572 0.000 1.043 259 V CA -0.331 61.617 62.300 -0.587 0.000 0.925 259 V CB -0.064 31.398 31.823 -0.602 0.000 0.985 259 V HN 0.372 nan 8.190 nan 0.000 0.466 260 Y N 1.884 122.162 120.300 -0.037 0.000 2.567 260 Y HA 0.331 4.888 4.550 0.012 0.000 0.333 260 Y C 1.432 177.420 175.900 0.147 0.000 1.106 260 Y CA -0.869 57.242 58.100 0.019 0.000 1.157 260 Y CB 1.306 39.678 38.460 -0.146 0.000 1.277 260 Y HN 0.614 nan 8.280 nan 0.000 0.490 261 E N 0.256 120.646 120.200 0.316 0.000 2.204 261 E HA -0.206 4.151 4.350 0.012 0.000 0.195 261 E C 1.149 177.911 176.600 0.271 0.000 0.990 261 E CA 1.362 57.892 56.400 0.216 0.000 0.821 261 E CB -0.025 29.775 29.700 0.168 0.000 0.750 261 E HN 0.718 nan 8.360 nan 0.000 0.477 262 D N 0.787 121.419 120.400 0.387 0.000 2.263 262 D HA -0.212 4.435 4.640 0.012 0.000 0.208 262 D C 1.745 178.319 176.300 0.457 0.000 0.971 262 D CA 0.569 54.808 54.000 0.397 0.000 0.867 262 D CB -0.533 40.509 40.800 0.403 0.000 0.929 262 D HN 0.211 nan 8.370 nan 0.000 0.492 263 F N 1.480 121.596 119.950 0.276 0.000 2.171 263 F HA -0.091 4.443 4.527 0.011 0.000 0.300 263 F C 2.043 177.966 175.800 0.204 0.000 1.090 263 F CA 0.851 58.832 58.000 -0.031 0.000 1.293 263 F CB -0.058 38.800 39.000 -0.236 0.000 1.013 263 F HN -0.182 nan 8.300 nan 0.000 0.486 264 I N 0.813 121.490 120.570 0.178 0.000 2.264 264 I HA -0.246 3.931 4.170 0.012 0.000 0.248 264 I C 2.306 178.599 176.117 0.293 0.000 1.111 264 I CA 1.567 62.966 61.300 0.166 0.000 1.382 264 I CB -2.157 35.796 38.000 -0.078 0.000 1.060 264 I HN 0.271 nan 8.210 nan 0.000 0.418 265 A N -0.846 122.072 122.820 0.164 0.000 2.415 265 A HA 0.005 4.332 4.320 0.012 0.000 0.248 265 A C 0.630 178.209 177.584 -0.009 0.000 1.299 265 A CA -0.518 51.578 52.037 0.099 0.000 0.899 265 A CB -0.850 18.195 19.000 0.075 0.000 0.997 265 A HN 0.332 nan 8.150 nan 0.000 0.506 266 Y N 2.138 122.335 120.300 -0.172 0.000 2.811 266 Y HA 0.008 4.564 4.550 0.011 0.000 0.334 266 Y C 0.989 176.621 175.900 -0.447 0.000 1.247 266 Y CA 1.268 59.202 58.100 -0.276 0.000 1.526 266 Y CB 0.573 38.789 38.460 -0.408 0.000 1.284 266 Y HN 0.521 nan 8.280 nan 0.000 0.586 267 N N 0.999 119.079 118.700 -1.034 0.000 2.272 267 N HA 0.184 4.931 4.740 0.012 0.000 0.228 267 N C -0.680 174.316 175.510 -0.858 0.000 1.206 267 N CA 0.322 52.899 53.050 -0.789 0.000 0.855 267 N CB 0.813 39.057 38.487 -0.405 0.000 1.248 267 N HN 0.399 nan 8.380 nan 0.000 0.476 268 S N -1.819 113.236 115.700 -1.075 0.000 2.595 268 S HA 0.596 5.073 4.470 0.012 0.000 0.270 268 S C -0.687 173.738 174.600 -0.292 0.000 1.145 268 S CA 0.017 57.925 58.200 -0.486 0.000 0.825 268 S CB 0.747 63.796 63.200 -0.252 0.000 1.107 268 S HN 1.184 nan 8.310 nan 0.000 0.461 269 G N 0.455 109.240 108.800 -0.026 0.000 2.728 269 G HA2 -0.065 3.902 3.960 0.012 0.000 0.294 269 G HA3 -0.065 3.902 3.960 0.012 0.000 0.294 269 G C -1.115 173.950 174.900 0.274 0.000 1.342 269 G CA -0.368 44.791 45.100 0.099 0.000 0.866 269 G HN 1.533 nan 8.290 nan 0.000 0.534 270 V N 1.312 121.374 119.914 0.246 0.000 2.333 270 V HA 0.428 4.555 4.120 0.012 0.000 0.274 270 V C 0.386 176.733 176.094 0.421 0.000 1.028 270 V CA -0.431 62.045 62.300 0.292 0.000 0.851 270 V CB 0.802 32.744 31.823 0.198 0.000 1.000 270 V HN 0.878 nan 8.190 nan 0.000 0.456 271 Y N 6.592 127.146 120.300 0.424 0.000 2.610 271 Y HA 0.382 4.939 4.550 0.012 0.000 0.332 271 Y C 0.369 176.533 175.900 0.441 0.000 1.201 271 Y CA -0.100 58.258 58.100 0.431 0.000 1.465 271 Y CB 0.198 38.867 38.460 0.349 0.000 1.283 271 Y HN 0.875 nan 8.280 nan 0.000 0.563 272 H N 1.939 120.583 119.070 -0.711 0.000 3.038 272 H HA 0.299 4.862 4.556 0.012 0.000 0.362 272 H C -1.677 173.222 175.328 -0.716 0.000 1.167 272 H CA -1.218 54.453 56.048 -0.628 0.000 1.197 272 H CB 0.451 30.110 29.762 -0.171 0.000 1.840 272 H HN 0.742 nan 8.280 nan 0.000 0.540 273 H N 2.662 121.392 119.070 -0.566 0.000 2.848 273 H HA 0.299 4.861 4.556 0.012 0.000 0.317 273 H C 0.552 175.700 175.328 -0.299 0.000 1.046 273 H CA 0.567 56.431 56.048 -0.307 0.000 1.470 273 H CB 0.967 30.682 29.762 -0.078 0.000 1.483 273 H HN 0.628 nan 8.280 nan 0.000 0.548 274 V N 1.393 120.911 119.914 -0.660 0.000 3.408 274 V HA 0.322 4.449 4.120 0.012 0.000 0.263 274 V C 0.276 176.081 176.094 -0.482 0.000 1.503 274 V CA 0.493 62.453 62.300 -0.568 0.000 1.046 274 V CB -0.298 31.299 31.823 -0.376 0.000 0.851 274 V HN 0.766 nan 8.190 nan 0.000 0.435 275 S N -0.846 114.661 115.700 -0.321 0.000 2.615 275 S HA 0.845 5.322 4.470 0.012 0.000 0.269 275 S C -0.182 174.557 174.600 0.233 0.000 1.161 275 S CA 0.043 58.207 58.200 -0.060 0.000 0.817 275 S CB 1.374 64.573 63.200 -0.002 0.000 1.131 275 S HN 2.237 nan 8.310 nan 0.000 0.467 276 G N 0.731 109.681 108.800 0.249 0.000 2.697 276 G HA2 0.081 4.048 3.960 0.012 0.000 0.686 276 G HA3 0.081 4.048 3.960 0.012 0.000 0.686 276 G C -1.110 174.029 174.900 0.397 0.000 1.179 276 G CA -0.894 44.389 45.100 0.305 0.000 0.765 276 G HN 0.880 nan 8.290 nan 0.000 0.649 277 Q N -0.531 119.452 119.800 0.306 0.000 2.368 277 Q HA 0.400 4.747 4.340 0.012 0.000 0.237 277 Q C 0.053 176.270 176.000 0.360 0.000 0.987 277 Q CA -0.520 55.477 55.803 0.323 0.000 0.896 277 Q CB 1.149 30.003 28.738 0.193 0.000 1.241 277 Q HN 0.679 nan 8.270 nan 0.000 0.485 278 Y N 1.483 121.892 120.300 0.182 0.000 2.544 278 Y HA 0.014 4.571 4.550 0.012 0.000 0.330 278 Y C 0.171 175.992 175.900 -0.132 0.000 1.136 278 Y CA 0.462 58.462 58.100 -0.167 0.000 1.417 278 Y CB 0.249 38.618 38.460 -0.152 0.000 1.229 278 Y HN 0.547 nan 8.280 nan 0.000 0.532 279 L N 5.464 126.221 121.223 -0.776 0.000 2.609 279 L HA 0.475 4.822 4.340 0.012 0.000 0.230 279 L C 0.974 177.371 176.870 -0.787 0.000 1.087 279 L CA 0.432 54.919 54.840 -0.588 0.000 0.874 279 L CB -0.044 41.821 42.059 -0.323 0.000 1.114 279 L HN 0.933 nan 8.230 nan 0.000 0.488 280 G N -0.566 107.372 108.800 -1.437 0.000 2.369 280 G HA2 0.225 4.192 3.960 0.012 0.000 0.295 280 G HA3 0.225 4.192 3.960 0.012 0.000 0.295 280 G C -0.983 173.565 174.900 -0.586 0.000 1.298 280 G CA -0.473 44.096 45.100 -0.885 0.000 0.940 280 G HN 0.070 nan 8.290 nan 0.000 0.536 281 G N -1.206 107.460 108.800 -0.224 0.000 2.400 281 G HA2 0.613 4.580 3.960 0.012 0.000 0.301 281 G HA3 0.613 4.580 3.960 0.012 0.000 0.301 281 G C -0.992 173.804 174.900 -0.173 0.000 1.154 281 G CA -0.134 44.864 45.100 -0.170 0.000 0.852 281 G HN 1.040 nan 8.290 nan 0.000 0.511 282 H N -0.095 118.693 119.070 -0.471 0.000 2.759 282 H HA 0.648 5.211 4.556 0.012 0.000 0.354 282 H C -0.534 174.643 175.328 -0.252 0.000 1.074 282 H CA -0.213 55.573 56.048 -0.435 0.000 1.226 282 H CB 1.684 30.984 29.762 -0.771 0.000 1.648 282 H HN 0.702 nan 8.280 nan 0.000 0.529 283 A N 4.169 126.749 122.820 -0.399 0.000 2.317 283 A HA 0.733 5.060 4.320 0.012 0.000 0.327 283 A C -0.693 176.662 177.584 -0.381 0.000 1.178 283 A CA 0.022 51.925 52.037 -0.224 0.000 0.817 283 A CB 0.348 19.338 19.000 -0.017 0.000 1.189 283 A HN 0.765 nan 8.150 nan 0.000 0.489 284 V N -0.142 119.662 119.914 -0.183 0.000 3.206 284 V HA 0.758 4.885 4.120 0.012 0.000 0.305 284 V C -0.454 175.562 176.094 -0.131 0.000 1.257 284 V CA -1.182 61.020 62.300 -0.163 0.000 1.057 284 V CB 1.732 33.544 31.823 -0.018 0.000 1.075 284 V HN 1.022 nan 8.190 nan 0.000 0.443 285 R N 1.353 121.772 120.500 -0.135 0.000 2.265 285 R HA 0.680 5.027 4.340 0.012 0.000 0.328 285 R C -1.250 174.932 176.300 -0.197 0.000 0.969 285 R CA -0.700 55.310 56.100 -0.149 0.000 0.832 285 R CB 1.411 31.662 30.300 -0.081 0.000 1.139 285 R HN 0.858 nan 8.270 nan 0.000 0.457 286 L N 6.368 127.371 121.223 -0.367 0.000 2.319 286 L HA 0.165 4.512 4.340 0.012 0.000 0.280 286 L C 0.413 177.174 176.870 -0.181 0.000 1.099 286 L CA 0.338 54.946 54.840 -0.387 0.000 0.828 286 L CB 1.740 43.297 42.059 -0.837 0.000 1.150 286 L HN 0.695 nan 8.230 nan 0.000 0.442 287 V N 1.911 121.842 119.914 0.028 0.000 3.539 287 V HA 0.789 4.916 4.120 0.012 0.000 0.262 287 V C 0.526 176.793 176.094 0.289 0.000 1.381 287 V CA 0.646 63.044 62.300 0.164 0.000 1.060 287 V CB -0.063 31.867 31.823 0.177 0.000 0.842 287 V HN 0.885 nan 8.190 nan 0.000 0.445 288 G N -0.344 108.663 108.800 0.344 0.000 2.548 288 G HA2 0.559 4.526 3.960 0.012 0.000 0.301 288 G HA3 0.559 4.526 3.960 0.012 0.000 0.301 288 G C -2.164 173.100 174.900 0.607 0.000 1.349 288 G CA -0.251 45.101 45.100 0.420 0.000 0.792 288 G HN 1.054 nan 8.290 nan 0.000 0.481 289 W N -1.046 120.420 121.300 0.275 0.000 3.075 289 W HA 0.882 5.549 4.660 0.012 0.000 0.334 289 W C -0.054 176.256 176.519 -0.349 0.000 1.243 289 W CA -0.820 56.496 57.345 -0.048 0.000 1.170 289 W CB 1.232 30.622 29.460 -0.116 0.000 1.452 289 W HN 1.526 nan 8.180 nan 0.000 0.572 290 G N -0.068 108.300 108.800 -0.719 0.000 2.490 290 G HA2 0.557 4.524 3.960 0.012 0.000 0.308 290 G HA3 0.557 4.524 3.960 0.012 0.000 0.308 290 G C -1.781 172.610 174.900 -0.849 0.000 1.286 290 G CA -0.796 43.858 45.100 -0.743 0.000 0.825 290 G HN 0.599 nan 8.290 nan 0.000 0.479 291 T N 0.184 114.566 114.554 -0.288 0.000 2.921 291 T HA 0.639 4.996 4.350 0.012 0.000 0.297 291 T C -0.843 173.989 174.700 0.221 0.000 1.013 291 T CA -0.331 61.754 62.100 -0.024 0.000 0.990 291 T CB 1.567 70.419 68.868 -0.026 0.000 1.023 291 T HN 0.766 nan 8.240 nan 0.000 0.447 292 S N 3.102 118.987 115.700 0.309 0.000 2.640 292 S HA 0.423 4.900 4.470 0.012 0.000 0.320 292 S C 0.249 174.920 174.600 0.117 0.000 1.097 292 S CA -0.461 57.873 58.200 0.223 0.000 1.092 292 S CB -0.078 63.235 63.200 0.187 0.000 0.988 292 S HN 0.803 nan 8.310 nan 0.000 0.470 293 N N 3.545 122.290 118.700 0.075 0.000 2.714 293 N HA -0.200 4.547 4.740 0.012 0.000 0.252 293 N C 0.816 176.347 175.510 0.035 0.000 1.014 293 N CA 2.019 55.096 53.050 0.044 0.000 0.735 293 N CB -1.300 37.208 38.487 0.036 0.000 0.924 293 N HN 1.497 nan 8.380 nan 0.000 0.540 294 G N -2.832 105.988 108.800 0.034 0.000 2.176 294 G HA2 -0.264 3.703 3.960 0.012 0.000 0.253 294 G HA3 -0.264 3.703 3.960 0.012 0.000 0.253 294 G C -0.030 174.876 174.900 0.011 0.000 0.979 294 G CA 0.263 45.371 45.100 0.013 0.000 0.641 294 G HN 0.844 nan 8.290 nan 0.000 0.530 295 V N 2.571 122.509 119.914 0.041 0.000 2.328 295 V HA 0.480 4.607 4.120 0.012 0.000 0.278 295 V C -1.859 174.279 176.094 0.074 0.000 1.021 295 V CA -1.700 60.626 62.300 0.043 0.000 0.838 295 V CB 1.667 33.526 31.823 0.060 0.000 0.999 295 V HN 0.108 nan 8.190 nan 0.000 0.447 296 P HA 0.355 nan 4.420 nan 0.000 0.275 296 P C -1.306 175.961 177.300 -0.056 0.000 1.227 296 P CA 0.031 63.066 63.100 -0.108 0.000 0.781 296 P CB 0.397 31.980 31.700 -0.195 0.000 0.906 297 Y N -0.939 119.278 120.300 -0.139 0.000 2.644 297 Y HA 0.744 5.300 4.550 0.011 0.000 0.338 297 Y C -1.616 174.181 175.900 -0.170 0.000 1.119 297 Y CA -1.657 56.380 58.100 -0.105 0.000 1.060 297 Y CB 0.769 39.263 38.460 0.056 0.000 1.294 297 Y HN 0.306 nan 8.280 nan 0.000 0.472 298 W N 1.690 123.227 121.300 0.394 0.000 2.551 298 W HA 0.604 5.271 4.660 0.011 0.000 0.330 298 W C -0.340 176.384 176.519 0.342 0.000 1.063 298 W CA -0.968 56.565 57.345 0.314 0.000 1.222 298 W CB 1.813 31.370 29.460 0.163 0.000 1.349 298 W HN 0.446 nan 8.180 nan 0.000 0.536 299 K N 3.837 124.565 120.400 0.545 0.000 2.234 299 K HA 0.436 4.763 4.320 0.012 0.000 0.277 299 K C -0.963 175.688 176.600 0.086 0.000 1.038 299 K CA -0.358 56.081 56.287 0.254 0.000 0.888 299 K CB 0.460 33.089 32.500 0.215 0.000 1.091 299 K HN 0.380 nan 8.250 nan 0.000 0.467 300 I N 3.127 123.609 120.570 -0.147 0.000 2.498 300 I HA 0.292 4.469 4.170 0.012 0.000 0.290 300 I C -0.211 175.858 176.117 -0.080 0.000 1.032 300 I CA -0.912 60.190 61.300 -0.330 0.000 1.073 300 I CB 1.558 38.963 38.000 -0.991 0.000 1.251 300 I HN 0.693 nan 8.210 nan 0.000 0.426 301 A N 5.572 128.401 122.820 0.015 0.000 2.310 301 A HA 0.395 4.722 4.320 0.012 0.000 0.300 301 A C 0.147 177.695 177.584 -0.060 0.000 1.269 301 A CA -0.295 51.705 52.037 -0.062 0.000 0.909 301 A CB -0.015 18.928 19.000 -0.095 0.000 1.144 301 A HN 0.734 nan 8.150 nan 0.000 0.540 302 N N 0.968 119.679 118.700 0.019 0.000 2.364 302 N HA 0.268 5.015 4.740 0.012 0.000 0.264 302 N C 0.767 176.167 175.510 -0.185 0.000 1.263 302 N CA 0.355 53.348 53.050 -0.095 0.000 0.959 302 N CB 0.896 39.220 38.487 -0.272 0.000 1.204 302 N HN 0.537 nan 8.380 nan 0.000 0.550 303 S N -0.624 114.897 115.700 -0.298 0.000 2.711 303 S HA 0.256 4.733 4.470 0.012 0.000 0.247 303 S C -0.383 174.218 174.600 0.001 0.000 1.079 303 S CA -0.639 57.478 58.200 -0.138 0.000 1.050 303 S CB -0.448 62.687 63.200 -0.110 0.000 0.885 303 S HN 0.525 nan 8.310 nan 0.000 0.498 304 W N 3.796 124.908 121.300 -0.313 0.000 2.862 304 W HA 0.360 5.027 4.660 0.012 0.000 0.426 304 W C 0.389 176.872 176.519 -0.059 0.000 0.950 304 W CA -1.386 55.608 57.345 -0.586 0.000 2.150 304 W CB -1.551 27.474 29.460 -0.724 0.000 1.161 304 W HN 0.744 nan 8.180 nan 0.000 0.696 305 N N -1.864 116.976 118.700 0.233 0.000 6.259 305 N HA -0.302 4.445 4.740 0.012 0.000 0.399 305 N C 0.567 176.243 175.510 0.276 0.000 1.019 305 N CA 1.606 54.817 53.050 0.269 0.000 2.057 305 N CB -1.056 37.625 38.487 0.323 0.000 0.704 305 N HN -0.077 nan 8.380 nan 0.000 0.552 306 T N -4.685 110.002 114.554 0.222 0.000 3.085 306 T HA 0.045 4.402 4.350 0.012 0.000 0.263 306 T C 1.005 175.832 174.700 0.213 0.000 1.127 306 T CA 1.398 63.611 62.100 0.189 0.000 1.103 306 T CB -0.343 68.606 68.868 0.135 0.000 0.921 306 T HN 0.588 nan 8.240 nan 0.000 0.510 307 E N -0.409 119.944 120.200 0.255 0.000 2.358 307 E HA 0.066 4.423 4.350 0.012 0.000 0.195 307 E C 0.154 176.910 176.600 0.261 0.000 1.010 307 E CA -0.098 56.432 56.400 0.216 0.000 0.856 307 E CB 0.098 29.920 29.700 0.203 0.000 0.795 307 E HN 0.684 nan 8.360 nan 0.000 0.504 308 W N 1.534 122.959 121.300 0.209 0.000 2.316 308 W HA 0.340 5.006 4.660 0.011 0.000 0.321 308 W C 1.012 177.660 176.519 0.215 0.000 1.203 308 W CA 1.087 58.578 57.345 0.242 0.000 1.214 308 W CB 0.544 30.228 29.460 0.374 0.000 1.169 308 W HN 0.231 nan 8.180 nan 0.000 0.561 309 G N 4.283 112.522 108.800 -0.935 0.000 2.547 309 G HA2 -0.313 3.654 3.960 0.012 0.000 0.271 309 G HA3 -0.313 3.654 3.960 0.012 0.000 0.271 309 G C -0.300 174.482 174.900 -0.196 0.000 1.209 309 G CA 0.254 44.847 45.100 -0.844 0.000 0.959 309 G HN 0.656 nan 8.290 nan 0.000 0.563 310 M N 1.729 121.375 119.600 0.075 0.000 2.852 310 M HA 0.270 4.757 4.480 0.012 0.000 0.321 310 M C 0.121 176.573 176.300 0.253 0.000 1.337 310 M CA 0.111 55.495 55.300 0.140 0.000 1.406 310 M CB 0.240 32.955 32.600 0.192 0.000 1.152 310 M HN 0.547 nan 8.290 nan 0.000 0.508 311 D N 1.894 122.402 120.400 0.180 0.000 2.837 311 D HA -0.197 4.450 4.640 0.012 0.000 0.230 311 D C 1.039 177.465 176.300 0.209 0.000 1.152 311 D CA 1.665 55.790 54.000 0.208 0.000 0.736 311 D CB -1.125 39.814 40.800 0.232 0.000 1.084 311 D HN 1.108 nan 8.370 nan 0.000 0.429 312 G N -1.803 107.140 108.800 0.238 0.000 2.195 312 G HA2 -0.323 3.644 3.960 0.012 0.000 0.224 312 G HA3 -0.323 3.644 3.960 0.012 0.000 0.224 312 G C 0.104 175.124 174.900 0.201 0.000 0.990 312 G CA 0.197 45.425 45.100 0.213 0.000 0.639 312 G HN 0.422 nan 8.290 nan 0.000 0.514 313 Y N 0.111 120.614 120.300 0.338 0.000 2.488 313 Y HA 0.720 5.276 4.550 0.011 0.000 0.325 313 Y C 0.446 176.614 175.900 0.447 0.000 1.204 313 Y CA -0.842 57.439 58.100 0.302 0.000 1.229 313 Y CB 1.069 39.616 38.460 0.144 0.000 1.274 313 Y HN 0.357 nan 8.280 nan 0.000 0.493 314 F N -0.846 119.314 119.950 0.349 0.000 2.599 314 F HA 0.790 5.324 4.527 0.012 0.000 0.311 314 F C -1.980 173.859 175.800 0.065 0.000 1.076 314 F CA -1.749 56.257 58.000 0.011 0.000 0.937 314 F CB 0.777 39.512 39.000 -0.440 0.000 1.282 314 F HN 0.171 nan 8.300 nan 0.000 0.460 315 L N 3.926 125.237 121.223 0.147 0.000 2.325 315 L HA 0.666 5.013 4.340 0.012 0.000 0.279 315 L C -0.510 176.555 176.870 0.325 0.000 1.054 315 L CA -0.908 54.001 54.840 0.115 0.000 0.804 315 L CB 1.857 43.847 42.059 -0.116 0.000 1.200 315 L HN 0.842 nan 8.230 nan 0.000 0.436 316 I N 1.324 122.125 120.570 0.385 0.000 2.769 316 I HA 0.376 4.553 4.170 0.012 0.000 0.298 316 I C -0.213 176.154 176.117 0.416 0.000 1.128 316 I CA -0.732 60.866 61.300 0.498 0.000 1.031 316 I CB 2.210 40.548 38.000 0.564 0.000 1.235 316 I HN 0.611 nan 8.210 nan 0.000 0.423 317 R N 4.461 125.164 120.500 0.338 0.000 2.697 317 R HA 0.121 4.468 4.340 0.012 0.000 0.265 317 R C -0.325 176.080 176.300 0.175 0.000 1.009 317 R CA 0.159 56.382 56.100 0.205 0.000 1.099 317 R CB 0.422 30.805 30.300 0.139 0.000 0.965 317 R HN 0.501 nan 8.270 nan 0.000 0.428 318 R N 0.421 120.885 120.500 -0.060 0.000 2.599 318 R HA 0.389 4.736 4.340 0.012 0.000 0.295 318 R C 0.220 176.426 176.300 -0.158 0.000 0.963 318 R CA 0.458 56.377 56.100 -0.301 0.000 0.883 318 R CB 1.601 31.267 30.300 -1.056 0.000 1.171 318 R HN 0.753 nan 8.270 nan 0.000 0.450 319 G N 1.170 109.949 108.800 -0.035 0.000 2.428 319 G HA2 -0.202 3.765 3.960 0.012 0.000 0.199 319 G HA3 -0.202 3.765 3.960 0.012 0.000 0.199 319 G C 0.050 174.955 174.900 0.009 0.000 1.005 319 G CA 0.129 45.203 45.100 -0.043 0.000 0.671 319 G HN 0.532 nan 8.290 nan 0.000 0.485 320 S N 0.604 116.333 115.700 0.048 0.000 2.809 320 S HA 0.569 5.046 4.470 0.012 0.000 0.248 320 S C 0.629 175.286 174.600 0.095 0.000 1.071 320 S CA 0.874 59.106 58.200 0.054 0.000 1.059 320 S CB 0.721 63.944 63.200 0.040 0.000 0.923 320 S HN 1.575 nan 8.310 nan 0.000 0.516 321 S N 2.466 118.242 115.700 0.128 0.000 3.484 321 S HA -0.202 4.275 4.470 0.012 0.000 0.384 321 S C 0.036 174.753 174.600 0.195 0.000 0.932 321 S CA 0.196 58.490 58.200 0.155 0.000 1.293 321 S CB -0.838 62.423 63.200 0.103 0.000 0.919 321 S HN 0.711 nan 8.310 nan 0.000 0.540 322 E N 1.176 121.519 120.200 0.238 0.000 2.498 322 E HA 0.226 4.583 4.350 0.012 0.000 0.252 322 E C 0.983 177.777 176.600 0.323 0.000 1.025 322 E CA 0.887 57.449 56.400 0.269 0.000 0.938 322 E CB -0.437 29.439 29.700 0.294 0.000 0.947 322 E HN 0.647 nan 8.360 nan 0.000 0.478 323 C N 3.878 123.387 119.300 0.349 0.000 4.331 323 C HA -0.146 4.321 4.460 0.012 0.000 0.293 323 C C 1.424 176.633 174.990 0.364 0.000 1.436 323 C CA 0.821 60.100 59.018 0.434 0.000 1.993 323 C CB -2.372 25.738 27.740 0.616 0.000 1.266 323 C HN 1.203 nan 8.230 nan 0.000 0.795 324 G N -0.692 108.271 108.800 0.272 0.000 2.162 324 G HA2 -0.362 3.605 3.960 0.012 0.000 0.260 324 G HA3 -0.362 3.605 3.960 0.012 0.000 0.260 324 G C 0.561 175.597 174.900 0.228 0.000 0.976 324 G CA 0.510 45.740 45.100 0.216 0.000 0.655 324 G HN 0.936 nan 8.290 nan 0.000 0.533 325 I N 0.086 120.815 120.570 0.265 0.000 2.614 325 I HA 0.015 4.192 4.170 0.012 0.000 0.258 325 I C 2.032 178.282 176.117 0.222 0.000 1.189 325 I CA 1.763 63.217 61.300 0.256 0.000 1.462 325 I CB 0.046 38.160 38.000 0.190 0.000 1.092 325 I HN 0.401 nan 8.210 nan 0.000 0.442 326 E N 0.098 120.361 120.200 0.105 0.000 2.465 326 E HA -0.071 4.286 4.350 0.012 0.000 0.191 326 E C 0.715 177.257 176.600 -0.097 0.000 1.053 326 E CA -0.023 56.251 56.400 -0.211 0.000 0.869 326 E CB 0.174 29.760 29.700 -0.191 0.000 0.977 326 E HN 0.459 nan 8.360 nan 0.000 0.483 327 D N 0.391 120.842 120.400 0.085 0.000 2.323 327 D HA 0.043 4.690 4.640 0.012 0.000 0.209 327 D C 0.666 177.042 176.300 0.126 0.000 0.973 327 D CA 0.587 54.639 54.000 0.086 0.000 0.874 327 D CB 0.703 41.560 40.800 0.094 0.000 0.930 327 D HN 0.178 nan 8.370 nan 0.000 0.521 328 G N -0.611 108.325 108.800 0.227 0.000 2.524 328 G HA2 0.485 4.452 3.960 0.012 0.000 0.306 328 G HA3 0.485 4.452 3.960 0.012 0.000 0.306 328 G C -0.537 174.516 174.900 0.256 0.000 1.420 328 G CA -0.394 44.837 45.100 0.218 0.000 1.086 328 G HN 0.163 nan 8.290 nan 0.000 0.591 329 G N -0.023 108.916 108.800 0.232 0.000 2.473 329 G HA2 0.734 4.701 3.960 0.012 0.000 0.321 329 G HA3 0.734 4.701 3.960 0.012 0.000 0.321 329 G C -0.518 174.327 174.900 -0.091 0.000 1.200 329 G CA -0.598 44.544 45.100 0.068 0.000 0.963 329 G HN 0.952 nan 8.290 nan 0.000 0.483 330 S N -0.838 114.741 115.700 -0.202 0.000 2.532 330 S HA 0.860 5.337 4.470 0.012 0.000 0.299 330 S C -0.083 173.773 174.600 -1.240 0.000 1.105 330 S CA -0.231 57.637 58.200 -0.552 0.000 1.018 330 S CB 1.687 64.677 63.200 -0.351 0.000 1.021 330 S HN 1.377 nan 8.310 nan 0.000 0.483 331 A N 1.775 123.700 122.820 -1.492 0.000 2.529 331 A HA 1.064 5.391 4.320 0.012 0.000 0.296 331 A C -0.259 176.445 177.584 -1.467 0.000 1.205 331 A CA -0.378 50.538 52.037 -1.869 0.000 0.671 331 A CB 1.290 19.577 19.000 -1.189 0.000 1.301 331 A HN 1.458 nan 8.150 nan 0.000 0.450 332 G N -1.380 106.826 108.800 -0.990 0.000 2.349 332 G HA2 0.542 4.509 3.960 0.012 0.000 0.294 332 G HA3 0.542 4.509 3.960 0.012 0.000 0.294 332 G C -1.945 172.820 174.900 -0.225 0.000 1.380 332 G CA -0.465 44.315 45.100 -0.534 0.000 0.811 332 G HN 0.917 nan 8.290 nan 0.000 0.519 333 I N 1.612 121.988 120.570 -0.323 0.000 2.411 333 I HA 0.311 4.488 4.170 0.012 0.000 0.284 333 I C -2.441 173.498 176.117 -0.297 0.000 1.012 333 I CA -2.078 59.049 61.300 -0.288 0.000 1.119 333 I CB 2.543 40.302 38.000 -0.401 0.000 1.261 333 I HN 0.087 nan 8.210 nan 0.000 0.448 334 P HA 0.086 nan 4.420 nan 0.000 0.268 334 P C -0.530 176.654 177.300 -0.194 0.000 1.205 334 P CA -0.174 62.595 63.100 -0.553 0.000 0.771 334 P CB 0.801 31.664 31.700 -1.395 0.000 0.858 335 L N 0.000 121.218 121.223 -0.008 0.000 2.949 335 L HA 0.000 4.347 4.340 0.012 0.000 0.249 335 L CA 0.000 54.966 54.840 0.210 0.000 0.813 335 L CB 0.000 42.176 42.059 0.195 0.000 0.961 335 L HN 0.000 nan 8.230 nan 0.000 0.502