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 2pn8_1_G DATA FIRST_RESID 79 DATA SEQUENCE YFQSMPAPYW EGTAVIDGEF KELKLTDYRG KYLVFFFYPL DFTFVCPTEI DATA SEQUENCE IAFGDRLEEF RSINTEVVAC SVDSQFTHLA WINTPRRQGG LGPIRIPLLS DATA SEQUENCE DLTHQISKDY GVYLEDSGHT LRGLFIIDDK GILRQITLND LPVGRSVDET DATA SEQUENCE LRLVQAFQYT DKHGEVCPAG WKPGSETIIP DPAGKLKYFD K 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 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 175.526 175.900 -0.623 0.000 1.272 79 Y CA 0.000 57.930 58.100 -0.284 0.000 1.940 79 Y CB 0.000 38.407 38.460 -0.088 0.000 1.050 80 F N 0.456 120.416 119.950 0.018 0.000 2.643 80 F HA 0.626 5.154 4.527 0.001 0.000 0.314 80 F C -0.050 175.762 175.800 0.021 0.000 1.096 80 F CA -1.359 56.651 58.000 0.017 0.000 0.953 80 F CB 2.251 41.257 39.000 0.010 0.000 1.345 80 F HN 0.732 nan 8.300 nan 0.000 0.468 81 Q N 0.024 119.953 119.800 0.215 0.000 2.394 81 Q HA 0.280 4.620 4.340 0.001 0.000 0.248 81 Q C 0.076 176.144 176.000 0.114 0.000 0.992 81 Q CA 0.270 56.153 55.803 0.133 0.000 0.888 81 Q CB 0.853 29.654 28.738 0.105 0.000 1.257 81 Q HN 0.790 nan 8.270 nan 0.000 0.462 82 S N -1.171 114.576 115.700 0.079 0.000 3.706 82 S HA -0.210 4.261 4.470 0.001 0.000 0.363 82 S C -0.010 174.613 174.600 0.038 0.000 0.999 82 S CA 0.626 58.854 58.200 0.046 0.000 1.143 82 S CB -1.707 61.514 63.200 0.034 0.000 0.902 82 S HN 0.680 nan 8.310 nan 0.000 0.476 83 M N 0.222 119.856 119.600 0.057 0.000 2.188 83 M HA 0.587 5.067 4.480 0.001 0.000 0.354 83 M C -1.966 174.344 176.300 0.016 0.000 1.342 83 M CA -1.460 53.868 55.300 0.047 0.000 1.117 83 M CB -0.737 31.912 32.600 0.083 0.000 1.670 83 M HN 0.063 nan 8.290 nan 0.000 0.466 84 P HA 0.429 nan 4.420 nan 0.000 0.268 84 P C -0.091 177.199 177.300 -0.018 0.000 1.205 84 P CA -0.075 63.015 63.100 -0.016 0.000 0.771 84 P CB 0.413 32.097 31.700 -0.026 0.000 0.858 85 A N 5.255 128.073 122.820 -0.003 0.000 2.520 85 A HA 0.308 4.628 4.320 0.001 0.000 0.245 85 A C -1.950 175.611 177.584 -0.040 0.000 1.072 85 A CA -0.847 51.192 52.037 0.002 0.000 0.761 85 A CB -1.341 17.731 19.000 0.121 0.000 1.004 85 A HN 0.414 nan 8.150 nan 0.000 0.499 86 P HA 0.057 nan 4.420 nan 0.000 0.266 86 P C -0.407 176.965 177.300 0.119 0.000 1.195 86 P CA 0.196 63.241 63.100 -0.092 0.000 0.768 86 P CB 0.165 31.689 31.700 -0.294 0.000 0.838 87 Y N 4.457 124.754 120.300 -0.005 0.000 2.578 87 Y HA 0.236 4.786 4.550 0.000 0.000 0.339 87 Y C -0.060 175.906 175.900 0.109 0.000 1.231 87 Y CA 0.318 58.383 58.100 -0.058 0.000 1.461 87 Y CB 0.305 38.718 38.460 -0.078 0.000 1.323 87 Y HN 0.422 nan 8.280 nan 0.000 0.590 88 W N 5.501 126.296 121.300 -0.841 0.000 3.107 88 W HA 0.596 5.256 4.660 0.000 0.000 0.331 88 W C -1.898 174.096 176.519 -0.875 0.000 1.204 88 W CA -0.984 55.982 57.345 -0.633 0.000 1.184 88 W CB 1.155 30.425 29.460 -0.317 0.000 1.421 88 W HN 0.716 nan 8.180 nan 0.000 0.544 89 E N 1.521 121.708 120.200 -0.022 0.000 2.372 89 E HA 0.784 5.135 4.350 0.001 0.000 0.279 89 E C -0.764 175.943 176.600 0.178 0.000 0.946 89 E CA -0.888 55.560 56.400 0.080 0.000 0.769 89 E CB 2.252 31.969 29.700 0.029 0.000 1.230 89 E HN 0.857 nan 8.360 nan 0.000 0.442 90 G N 0.622 109.527 108.800 0.176 0.000 2.430 90 G HA2 0.393 4.353 3.960 0.001 0.000 0.300 90 G HA3 0.393 4.353 3.960 0.001 0.000 0.300 90 G C -1.230 173.711 174.900 0.067 0.000 1.330 90 G CA -0.721 44.433 45.100 0.090 0.000 0.813 90 G HN 0.407 nan 8.290 nan 0.000 0.487 91 T N 0.782 115.339 114.554 0.005 0.000 2.780 91 T HA 0.643 4.993 4.350 0.001 0.000 0.294 91 T C 0.343 175.043 174.700 -0.001 0.000 0.949 91 T CA 0.630 62.717 62.100 -0.021 0.000 1.074 91 T CB 1.188 69.973 68.868 -0.137 0.000 0.910 91 T HN 1.187 nan 8.240 nan 0.000 0.501 92 A N 2.879 125.733 122.820 0.056 0.000 2.380 92 A HA 0.745 5.066 4.320 0.001 0.000 0.315 92 A C -0.407 177.265 177.584 0.147 0.000 1.101 92 A CA -0.753 51.336 52.037 0.087 0.000 0.771 92 A CB 1.225 20.274 19.000 0.082 0.000 1.287 92 A HN 0.650 nan 8.150 nan 0.000 0.436 93 V N 2.438 122.454 119.914 0.171 0.000 2.408 93 V HA 0.335 4.456 4.120 0.001 0.000 0.267 93 V C -0.324 175.824 176.094 0.090 0.000 1.047 93 V CA 0.313 62.730 62.300 0.196 0.000 0.937 93 V CB 0.125 32.084 31.823 0.227 0.000 0.999 93 V HN 0.599 nan 8.190 nan 0.000 0.472 94 I N 4.034 124.650 120.570 0.077 0.000 2.439 94 I HA 0.392 4.563 4.170 0.001 0.000 0.285 94 I C -0.282 175.847 176.117 0.020 0.000 1.021 94 I CA -0.641 60.685 61.300 0.044 0.000 1.091 94 I CB 1.816 39.848 38.000 0.054 0.000 1.242 94 I HN 0.554 nan 8.210 nan 0.000 0.439 95 D N 5.600 126.004 120.400 0.007 0.000 2.704 95 D HA -0.202 4.438 4.640 0.001 0.000 0.232 95 D C 1.184 177.471 176.300 -0.021 0.000 1.183 95 D CA 1.648 55.645 54.000 -0.006 0.000 0.647 95 D CB -0.764 40.035 40.800 -0.003 0.000 1.013 95 D HN 1.167 nan 8.370 nan 0.000 0.415 96 G N -0.254 108.532 108.800 -0.022 0.000 2.168 96 G HA2 -0.338 3.622 3.960 0.001 0.000 0.263 96 G HA3 -0.338 3.622 3.960 0.001 0.000 0.263 96 G C 0.104 174.930 174.900 -0.124 0.000 0.977 96 G CA 0.797 45.867 45.100 -0.050 0.000 0.659 96 G HN 0.542 nan 8.290 nan 0.000 0.533 97 E N -0.778 119.364 120.200 -0.096 0.000 2.277 97 E HA 0.607 4.958 4.350 0.001 0.000 0.266 97 E C -0.768 175.816 176.600 -0.026 0.000 0.901 97 E CA -1.131 55.169 56.400 -0.167 0.000 0.782 97 E CB 1.076 30.727 29.700 -0.083 0.000 1.228 97 E HN 0.020 nan 8.360 nan 0.000 0.424 98 F N 1.947 121.882 119.950 -0.026 0.000 2.445 98 F HA 0.324 4.851 4.527 0.001 0.000 0.359 98 F C 0.514 176.304 175.800 -0.018 0.000 1.101 98 F CA -0.511 57.463 58.000 -0.044 0.000 1.177 98 F CB 0.296 39.241 39.000 -0.092 0.000 1.110 98 F HN -0.021 nan 8.300 nan 0.000 0.522 99 K N 2.003 122.512 120.400 0.182 0.000 2.464 99 K HA 0.221 4.541 4.320 0.001 0.000 0.253 99 K C -0.745 175.908 176.600 0.088 0.000 0.933 99 K CA -0.860 55.490 56.287 0.106 0.000 0.801 99 K CB 2.776 35.324 32.500 0.079 0.000 1.271 99 K HN 0.662 nan 8.250 nan 0.000 0.430 100 E N 2.159 122.400 120.200 0.069 0.000 2.360 100 E HA 0.199 4.549 4.350 0.001 0.000 0.269 100 E C -1.100 175.545 176.600 0.075 0.000 1.022 100 E CA -0.415 56.024 56.400 0.066 0.000 0.887 100 E CB 0.594 30.324 29.700 0.050 0.000 0.990 100 E HN 0.265 nan 8.360 nan 0.000 0.426 101 L N 4.168 125.461 121.223 0.118 0.000 2.401 101 L HA 0.496 4.836 4.340 0.001 0.000 0.266 101 L C -1.479 175.472 176.870 0.136 0.000 0.991 101 L CA -0.424 54.513 54.840 0.162 0.000 0.818 101 L CB 1.839 44.073 42.059 0.291 0.000 1.321 101 L HN 0.497 nan 8.230 nan 0.000 0.413 102 K N 3.561 123.900 120.400 -0.102 0.000 2.426 102 K HA 0.348 4.669 4.320 0.001 0.000 0.251 102 K C 0.207 176.234 176.600 -0.954 0.000 0.941 102 K CA -0.877 55.122 56.287 -0.481 0.000 0.808 102 K CB 2.356 34.735 32.500 -0.201 0.000 1.265 102 K HN 0.502 nan 8.250 nan 0.000 0.432 103 L N 2.188 122.345 121.223 -1.777 0.000 2.043 103 L HA -0.214 4.127 4.340 0.001 0.000 0.212 103 L C 2.025 178.599 176.870 -0.493 0.000 1.075 103 L CA 2.491 56.435 54.840 -1.493 0.000 0.752 103 L CB -0.812 40.297 42.059 -1.584 0.000 0.891 103 L HN 0.969 nan 8.230 nan 0.000 0.432 104 T N -4.374 109.999 114.554 -0.301 0.000 2.977 104 T HA -0.145 4.205 4.350 0.001 0.000 0.271 104 T C 1.500 176.118 174.700 -0.137 0.000 1.105 104 T CA 1.014 63.043 62.100 -0.120 0.000 1.116 104 T CB -0.730 68.126 68.868 -0.020 0.000 0.878 104 T HN 0.340 nan 8.240 nan 0.000 0.509 105 D N 0.774 121.048 120.400 -0.209 0.000 2.265 105 D HA -0.061 4.579 4.640 0.001 0.000 0.208 105 D C 0.800 176.838 176.300 -0.437 0.000 0.977 105 D CA 1.011 54.821 54.000 -0.318 0.000 0.871 105 D CB -0.295 40.253 40.800 -0.420 0.000 0.925 105 D HN 0.610 nan 8.370 nan 0.000 0.485 106 Y N -0.078 120.141 120.300 -0.135 0.000 2.458 106 Y HA 0.165 4.715 4.550 0.001 0.000 0.256 106 Y C 0.911 176.771 175.900 -0.066 0.000 1.159 106 Y CA -0.461 57.593 58.100 -0.078 0.000 1.261 106 Y CB 0.328 38.744 38.460 -0.074 0.000 1.119 106 Y HN -0.341 nan 8.280 nan 0.000 0.524 107 R N 0.516 121.020 120.500 0.005 0.000 2.623 107 R HA 0.166 4.506 4.340 0.001 0.000 0.271 107 R C 1.291 177.594 176.300 0.004 0.000 1.043 107 R CA 0.995 57.090 56.100 -0.009 0.000 1.083 107 R CB 0.059 30.337 30.300 -0.037 0.000 0.974 107 R HN 0.600 nan 8.270 nan 0.000 0.436 108 G N 1.536 110.344 108.800 0.013 0.000 2.241 108 G HA2 -0.258 3.702 3.960 0.001 0.000 0.244 108 G HA3 -0.258 3.702 3.960 0.001 0.000 0.244 108 G C -0.015 174.933 174.900 0.081 0.000 0.998 108 G CA 0.172 45.293 45.100 0.034 0.000 0.621 108 G HN 0.482 nan 8.290 nan 0.000 0.519 109 K N -0.592 119.873 120.400 0.107 0.000 2.435 109 K HA 0.559 4.879 4.320 0.001 0.000 0.251 109 K C -0.875 175.842 176.600 0.196 0.000 0.954 109 K CA -1.020 55.380 56.287 0.188 0.000 0.820 109 K CB 1.766 34.393 32.500 0.211 0.000 1.292 109 K HN 0.024 nan 8.250 nan 0.000 0.436 110 Y N 1.047 121.426 120.300 0.132 0.000 2.480 110 Y HA 0.141 4.691 4.550 0.001 0.000 0.338 110 Y C 0.027 176.004 175.900 0.129 0.000 1.220 110 Y CA 0.162 58.341 58.100 0.132 0.000 1.430 110 Y CB 0.472 39.029 38.460 0.161 0.000 1.311 110 Y HN 0.306 nan 8.280 nan 0.000 0.575 111 L N 3.194 124.528 121.223 0.185 0.000 2.439 111 L HA 0.543 4.883 4.340 0.001 0.000 0.270 111 L C -1.563 175.377 176.870 0.117 0.000 0.972 111 L CA -0.684 54.198 54.840 0.069 0.000 0.836 111 L CB 1.653 43.658 42.059 -0.090 0.000 1.255 111 L HN 0.315 nan 8.230 nan 0.000 0.404 112 V N 5.904 125.851 119.914 0.055 0.000 2.353 112 V HA 0.286 4.406 4.120 0.001 0.000 0.264 112 V C -0.533 175.583 176.094 0.038 0.000 1.049 112 V CA -0.169 62.151 62.300 0.035 0.000 0.896 112 V CB 0.547 32.272 31.823 -0.163 0.000 1.025 112 V HN 0.600 nan 8.190 nan 0.000 0.475 113 F N 8.839 128.763 119.950 -0.043 0.000 2.402 113 F HA 0.742 5.269 4.527 0.000 0.000 0.355 113 F C -0.620 175.139 175.800 -0.068 0.000 1.123 113 F CA -2.052 55.834 58.000 -0.189 0.000 1.021 113 F CB 1.002 39.898 39.000 -0.173 0.000 1.160 113 F HN 0.437 nan 8.300 nan 0.000 0.451 114 F N 4.866 124.384 119.950 -0.719 0.000 2.551 114 F HA 0.780 5.308 4.527 0.000 0.000 0.316 114 F C -2.021 173.345 175.800 -0.722 0.000 1.089 114 F CA -1.656 56.002 58.000 -0.569 0.000 0.915 114 F CB 0.910 39.717 39.000 -0.321 0.000 1.186 114 F HN 0.183 nan 8.300 nan 0.000 0.456 115 F N 2.873 122.689 119.950 -0.225 0.000 2.397 115 F HA 0.570 5.097 4.527 0.001 0.000 0.331 115 F C -0.420 175.441 175.800 0.102 0.000 1.090 115 F CA -0.880 56.975 58.000 -0.241 0.000 1.065 115 F CB 1.363 40.243 39.000 -0.200 0.000 1.184 115 F HN 0.602 nan 8.300 nan 0.000 0.499 116 Y N 0.694 121.094 120.300 0.165 0.000 2.477 116 Y HA 0.577 5.127 4.550 0.001 0.000 0.347 116 Y C -2.688 173.270 175.900 0.097 0.000 0.981 116 Y CA -3.094 55.107 58.100 0.169 0.000 1.033 116 Y CB 0.942 39.522 38.460 0.200 0.000 1.245 116 Y HN 0.234 nan 8.280 nan 0.000 0.455 117 P HA -0.141 nan 4.420 nan 0.000 0.211 117 P C -0.649 176.524 177.300 -0.213 0.000 1.181 117 P CA 1.813 64.851 63.100 -0.103 0.000 0.929 117 P CB 0.310 31.863 31.700 -0.245 0.000 0.789 118 L N -2.366 118.792 121.223 -0.109 0.000 2.513 118 L HA 0.292 4.632 4.340 0.001 0.000 0.261 118 L C -0.834 175.891 176.870 -0.243 0.000 0.945 118 L CA -1.141 53.591 54.840 -0.180 0.000 0.848 118 L CB 2.184 44.064 42.059 -0.299 0.000 1.334 118 L HN -0.233 nan 8.230 nan 0.000 0.407 119 D N 1.769 121.948 120.400 -0.369 0.000 2.419 119 D HA 0.182 4.822 4.640 0.001 0.000 0.236 119 D C 0.266 175.960 176.300 -1.010 0.000 1.165 119 D CA 0.711 53.982 54.000 -1.216 0.000 0.882 119 D CB 0.218 40.608 40.800 -0.683 0.000 1.201 119 D HN 0.369 nan 8.370 nan 0.000 0.443 120 F N -1.909 117.037 119.950 -1.674 0.000 3.074 120 F HA -0.290 4.237 4.527 0.001 0.000 0.289 120 F C 1.321 176.785 175.800 -0.561 0.000 0.863 120 F CA 0.940 58.494 58.000 -0.744 0.000 1.121 120 F CB -2.280 36.449 39.000 -0.452 0.000 1.169 120 F HN 0.413 nan 8.300 nan 0.000 0.570 121 T N -3.905 110.324 114.554 -0.541 0.000 2.664 121 T HA 0.749 5.099 4.350 0.001 0.000 0.232 121 T C 0.810 175.112 174.700 -0.663 0.000 0.958 121 T CA 0.319 61.808 62.100 -1.019 0.000 1.095 121 T CB 0.720 69.056 68.868 -0.888 0.000 1.938 121 T HN -0.118 nan 8.240 nan 0.000 0.536 122 F N -0.737 119.269 119.950 0.093 0.000 2.495 122 F HA 0.423 4.950 4.527 0.000 0.000 0.271 122 F C 2.554 178.409 175.800 0.092 0.000 0.889 122 F CA -0.321 57.734 58.000 0.093 0.000 1.129 122 F CB -0.810 38.227 39.000 0.062 0.000 1.169 122 F HN 0.220 nan 8.300 nan 0.000 0.781 123 V N -0.133 119.934 119.914 0.256 0.000 2.548 123 V HA -0.225 3.896 4.120 0.001 0.000 0.249 123 V C 2.265 178.438 176.094 0.132 0.000 1.055 123 V CA 1.497 63.894 62.300 0.162 0.000 1.065 123 V CB -0.907 30.999 31.823 0.138 0.000 0.681 123 V HN 0.559 nan 8.190 nan 0.000 0.462 124 C N 0.678 120.065 119.300 0.144 0.000 2.393 124 C HA -0.107 4.354 4.460 0.001 0.000 0.276 124 C C 0.789 175.837 174.990 0.097 0.000 1.215 124 C CA 1.576 60.681 59.018 0.144 0.000 1.743 124 C CB -2.219 25.639 27.740 0.197 0.000 2.044 124 C HN 0.501 nan 8.230 nan 0.000 0.464 125 P HA -0.118 nan 4.420 nan 0.000 0.218 125 P C 1.531 178.790 177.300 -0.068 0.000 1.149 125 P CA 2.808 65.883 63.100 -0.040 0.000 0.817 125 P CB -0.536 31.183 31.700 0.031 0.000 0.785 126 T N -2.412 112.148 114.554 0.010 0.000 2.867 126 T HA -0.124 4.226 4.350 0.001 0.000 0.268 126 T C 1.762 176.451 174.700 -0.017 0.000 1.057 126 T CA 1.111 63.208 62.100 -0.006 0.000 1.136 126 T CB -0.757 68.123 68.868 0.019 0.000 0.874 126 T HN 0.205 nan 8.240 nan 0.000 0.466 127 E N 0.733 120.940 120.200 0.012 0.000 2.046 127 E HA 0.065 4.415 4.350 0.001 0.000 0.190 127 E C 2.219 178.902 176.600 0.138 0.000 0.982 127 E CA 1.087 57.509 56.400 0.037 0.000 0.800 127 E CB -0.243 29.484 29.700 0.046 0.000 0.756 127 E HN 0.530 nan 8.360 nan 0.000 0.449 128 I N 1.158 121.784 120.570 0.092 0.000 2.179 128 I HA -0.282 3.888 4.170 0.001 0.000 0.242 128 I C 2.359 178.500 176.117 0.039 0.000 1.088 128 I CA 1.141 62.498 61.300 0.095 0.000 1.357 128 I CB -0.195 37.675 38.000 -0.215 0.000 1.051 128 I HN 0.092 nan 8.210 nan 0.000 0.409 129 I N 0.555 121.090 120.570 -0.058 0.000 2.226 129 I HA -0.279 3.891 4.170 0.001 0.000 0.245 129 I C 2.789 178.892 176.117 -0.023 0.000 1.100 129 I CA 1.249 62.511 61.300 -0.063 0.000 1.374 129 I CB -0.481 37.459 38.000 -0.100 0.000 1.057 129 I HN 0.193 nan 8.210 nan 0.000 0.413 130 A N 0.908 123.704 122.820 -0.040 0.000 1.883 130 A HA -0.220 4.100 4.320 0.001 0.000 0.217 130 A C 2.094 179.604 177.584 -0.125 0.000 1.186 130 A CA 1.667 53.633 52.037 -0.118 0.000 0.624 130 A CB -1.044 17.827 19.000 -0.216 0.000 0.822 130 A HN 0.320 nan 8.150 nan 0.000 0.444 131 F N 0.285 120.225 119.950 -0.017 0.000 2.134 131 F HA -0.011 4.517 4.527 0.001 0.000 0.299 131 F C 2.669 178.501 175.800 0.054 0.000 1.097 131 F CA 1.185 59.197 58.000 0.021 0.000 1.264 131 F CB -0.842 38.133 39.000 -0.041 0.000 1.001 131 F HN 0.284 nan 8.300 nan 0.000 0.479 132 G N -0.546 108.371 108.800 0.195 0.000 2.418 132 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 132 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 132 G C 1.210 176.160 174.900 0.084 0.000 1.158 132 G CA 1.087 46.252 45.100 0.109 0.000 0.771 132 G HN 0.215 nan 8.290 nan 0.000 0.545 133 D N 0.052 120.483 120.400 0.052 0.000 2.312 133 D HA 0.026 4.667 4.640 0.001 0.000 0.211 133 D C 2.178 178.510 176.300 0.053 0.000 0.964 133 D CA 0.480 54.498 54.000 0.031 0.000 0.877 133 D CB 0.027 40.825 40.800 -0.002 0.000 0.924 133 D HN 0.278 nan 8.370 nan 0.000 0.515 134 R N -0.023 120.535 120.500 0.097 0.000 2.546 134 R HA 0.169 4.509 4.340 0.001 0.000 0.320 134 R C 1.324 177.781 176.300 0.261 0.000 1.021 134 R CA -0.243 55.932 56.100 0.125 0.000 1.088 134 R CB 0.321 30.673 30.300 0.087 0.000 1.278 134 R HN 0.014 nan 8.270 nan 0.000 0.557 135 L N 1.462 122.843 121.223 0.263 0.000 2.079 135 L HA -0.164 4.176 4.340 0.001 0.000 0.210 135 L C 1.854 178.906 176.870 0.304 0.000 1.081 135 L CA 1.912 56.955 54.840 0.339 0.000 0.752 135 L CB -0.095 42.086 42.059 0.203 0.000 0.896 135 L HN 0.085 nan 8.230 nan 0.000 0.433 136 E N -0.044 120.260 120.200 0.174 0.000 2.268 136 E HA -0.195 4.156 4.350 0.001 0.000 0.195 136 E C 1.998 178.647 176.600 0.081 0.000 0.995 136 E CA 0.828 57.298 56.400 0.118 0.000 0.836 136 E CB -0.024 29.717 29.700 0.069 0.000 0.763 136 E HN 0.674 nan 8.360 nan 0.000 0.491 137 E N -0.833 119.389 120.200 0.037 0.000 2.268 137 E HA -0.108 4.242 4.350 0.001 0.000 0.195 137 E C 1.500 177.954 176.600 -0.244 0.000 0.995 137 E CA 0.558 56.875 56.400 -0.139 0.000 0.836 137 E CB -0.067 29.475 29.700 -0.264 0.000 0.763 137 E HN 0.263 nan 8.360 nan 0.000 0.491 138 F N 0.445 120.456 119.950 0.102 0.000 2.220 138 F HA 0.099 4.626 4.527 0.001 0.000 0.290 138 F C 2.367 178.234 175.800 0.112 0.000 1.080 138 F CA 0.386 58.460 58.000 0.123 0.000 1.318 138 F CB -0.025 39.073 39.000 0.164 0.000 1.063 138 F HN -0.205 nan 8.300 nan 0.000 0.498 139 R N 0.273 120.945 120.500 0.287 0.000 2.115 139 R HA -0.110 4.231 4.340 0.001 0.000 0.230 139 R C 2.226 178.610 176.300 0.139 0.000 1.111 139 R CA 1.511 57.732 56.100 0.203 0.000 0.976 139 R CB -0.784 29.617 30.300 0.168 0.000 0.870 139 R HN 0.339 nan 8.270 nan 0.000 0.445 140 S N 1.227 116.990 115.700 0.105 0.000 2.515 140 S HA -0.040 4.431 4.470 0.001 0.000 0.231 140 S C 1.546 176.184 174.600 0.063 0.000 0.987 140 S CA 0.505 58.745 58.200 0.067 0.000 0.936 140 S CB -0.371 62.852 63.200 0.038 0.000 0.766 140 S HN 0.493 nan 8.310 nan 0.000 0.528 141 I N -1.908 118.710 120.570 0.079 0.000 3.531 141 I HA 0.509 4.679 4.170 0.001 0.000 0.341 141 I C 0.152 176.339 176.117 0.116 0.000 1.550 141 I CA -0.588 60.757 61.300 0.075 0.000 1.087 141 I CB -0.782 37.242 38.000 0.040 0.000 1.408 141 I HN 0.105 nan 8.210 nan 0.000 0.484 142 N N 1.309 120.091 118.700 0.137 0.000 2.735 142 N HA -0.171 4.569 4.740 0.001 0.000 0.248 142 N C -0.879 174.770 175.510 0.232 0.000 1.083 142 N CA 1.439 54.588 53.050 0.164 0.000 0.703 142 N CB -1.083 37.492 38.487 0.147 0.000 1.005 142 N HN 0.681 nan 8.380 nan 0.000 0.550 143 T N 0.419 115.132 114.554 0.264 0.000 2.841 143 T HA 0.457 4.807 4.350 0.001 0.000 0.283 143 T C -0.469 174.412 174.700 0.302 0.000 1.000 143 T CA -0.824 61.475 62.100 0.332 0.000 0.977 143 T CB 2.001 71.120 68.868 0.418 0.000 0.979 143 T HN 0.041 nan 8.240 nan 0.000 0.446 144 E N 1.333 121.680 120.200 0.243 0.000 2.264 144 E HA 0.733 5.083 4.350 0.001 0.000 0.260 144 E C -0.815 175.787 176.600 0.005 0.000 0.961 144 E CA -0.852 55.655 56.400 0.179 0.000 0.834 144 E CB 2.221 32.114 29.700 0.322 0.000 1.230 144 E HN 0.303 nan 8.360 nan 0.000 0.412 145 V N 0.735 120.616 119.914 -0.055 0.000 2.760 145 V HA 0.453 4.573 4.120 0.001 0.000 0.309 145 V C -0.540 175.451 176.094 -0.172 0.000 1.077 145 V CA -0.826 61.369 62.300 -0.174 0.000 0.910 145 V CB 2.116 33.800 31.823 -0.233 0.000 1.008 145 V HN 0.367 nan 8.190 nan 0.000 0.424 146 V N 2.763 122.531 119.914 -0.243 0.000 2.760 146 V HA 0.896 5.017 4.120 0.001 0.000 0.309 146 V C 0.042 175.776 176.094 -0.599 0.000 1.077 146 V CA -0.455 61.677 62.300 -0.280 0.000 0.910 146 V CB 2.056 33.776 31.823 -0.172 0.000 1.008 146 V HN 1.080 nan 8.190 nan 0.000 0.424 147 A N 2.721 125.107 122.820 -0.724 0.000 2.337 147 A HA 0.880 5.201 4.320 0.001 0.000 0.331 147 A C -0.705 176.468 177.584 -0.685 0.000 1.137 147 A CA -0.499 50.880 52.037 -1.098 0.000 0.807 147 A CB 1.647 20.085 19.000 -0.937 0.000 1.250 147 A HN 1.140 nan 8.150 nan 0.000 0.468 148 C N 1.617 120.454 119.300 -0.773 0.000 2.608 148 C HA 0.860 5.320 4.460 0.001 0.000 0.325 148 C C -0.011 174.557 174.990 -0.703 0.000 1.147 148 C CA 0.318 58.928 59.018 -0.681 0.000 1.359 148 C CB 0.615 27.731 27.740 -1.040 0.000 1.912 148 C HN 1.519 nan 8.230 nan 0.000 0.466 149 S N 3.013 118.390 115.700 -0.537 0.000 2.697 149 S HA 0.570 5.041 4.470 0.001 0.000 0.289 149 S C 0.674 175.207 174.600 -0.112 0.000 1.149 149 S CA 0.067 57.989 58.200 -0.463 0.000 0.850 149 S CB 1.012 63.714 63.200 -0.830 0.000 1.151 149 S HN 1.916 nan 8.310 nan 0.000 0.491 150 V N -1.590 118.300 119.914 -0.040 0.000 3.241 150 V HA 0.125 4.246 4.120 0.001 0.000 0.269 150 V C 0.309 176.405 176.094 0.004 0.000 1.151 150 V CA 0.677 63.019 62.300 0.070 0.000 1.158 150 V CB -1.380 30.551 31.823 0.179 0.000 0.764 150 V HN 0.727 nan 8.190 nan 0.000 0.508 151 D N 2.225 122.573 120.400 -0.087 0.000 2.357 151 D HA 0.219 4.859 4.640 0.001 0.000 0.242 151 D C 0.705 176.796 176.300 -0.348 0.000 1.153 151 D CA 0.893 54.792 54.000 -0.169 0.000 0.918 151 D CB 1.526 42.238 40.800 -0.147 0.000 1.181 151 D HN 0.618 nan 8.370 nan 0.000 0.435 152 S N 0.449 116.005 115.700 -0.240 0.000 2.600 152 S HA -0.046 4.424 4.470 0.001 0.000 0.265 152 S C 1.295 175.631 174.600 -0.440 0.000 1.325 152 S CA -0.544 57.516 58.200 -0.234 0.000 1.002 152 S CB 1.319 64.530 63.200 0.019 0.000 0.921 152 S HN 0.492 nan 8.310 nan 0.000 0.554 153 Q N 0.823 120.333 119.800 -0.483 0.000 2.226 153 Q HA -0.141 4.199 4.340 0.001 0.000 0.204 153 Q C 1.464 177.276 176.000 -0.314 0.000 0.975 153 Q CA 1.535 57.025 55.803 -0.523 0.000 0.866 153 Q CB -0.817 27.319 28.738 -1.003 0.000 0.915 153 Q HN 0.789 nan 8.270 nan 0.000 0.440 154 F N 2.122 122.030 119.950 -0.071 0.000 2.186 154 F HA -0.047 4.480 4.527 0.001 0.000 0.299 154 F C 2.526 178.444 175.800 0.197 0.000 1.090 154 F CA 1.558 59.654 58.000 0.161 0.000 1.307 154 F CB -0.788 38.271 39.000 0.098 0.000 1.019 154 F HN 0.022 nan 8.300 nan 0.000 0.489 155 T N -1.556 113.169 114.554 0.286 0.000 2.777 155 T HA -0.158 4.192 4.350 0.001 0.000 0.266 155 T C 1.729 176.664 174.700 0.392 0.000 1.040 155 T CA 1.474 63.760 62.100 0.311 0.000 1.141 155 T CB -0.352 68.629 68.868 0.190 0.000 0.868 155 T HN 0.188 nan 8.240 nan 0.000 0.444 156 H N 0.787 120.003 119.070 0.243 0.000 2.289 156 H HA -0.030 4.526 4.556 0.001 0.000 0.296 156 H C 2.187 177.672 175.328 0.261 0.000 1.091 156 H CA 1.105 57.311 56.048 0.263 0.000 1.274 156 H CB -0.895 28.973 29.762 0.177 0.000 1.364 156 H HN 0.154 nan 8.280 nan 0.000 0.490 157 L N 0.637 122.104 121.223 0.406 0.000 2.046 157 L HA -0.063 4.277 4.340 0.001 0.000 0.208 157 L C 2.464 179.502 176.870 0.280 0.000 1.077 157 L CA 1.874 56.896 54.840 0.303 0.000 0.747 157 L CB -1.069 41.183 42.059 0.321 0.000 0.896 157 L HN 0.230 nan 8.230 nan 0.000 0.432 158 A N -1.452 121.583 122.820 0.359 0.000 1.940 158 A HA -0.284 4.036 4.320 0.001 0.000 0.219 158 A C 2.138 179.994 177.584 0.454 0.000 1.176 158 A CA 1.830 54.105 52.037 0.398 0.000 0.631 158 A CB -1.377 17.902 19.000 0.466 0.000 0.814 158 A HN 0.718 nan 8.150 nan 0.000 0.446 159 W N 0.465 121.818 121.300 0.087 0.000 2.409 159 W HA -0.052 4.608 4.660 0.001 0.000 0.299 159 W C 1.850 178.280 176.519 -0.149 0.000 1.203 159 W CA 1.087 58.232 57.345 -0.334 0.000 1.298 159 W CB -0.555 28.519 29.460 -0.643 0.000 1.127 159 W HN 0.314 nan 8.180 nan 0.000 0.528 160 I N 1.072 121.645 120.570 0.006 0.000 2.208 160 I HA -0.368 3.803 4.170 0.001 0.000 0.245 160 I C 1.573 177.666 176.117 -0.040 0.000 1.097 160 I CA 1.490 62.729 61.300 -0.102 0.000 1.363 160 I CB -0.661 37.320 38.000 -0.032 0.000 1.051 160 I HN -0.095 nan 8.210 nan 0.000 0.413 161 N N 0.328 119.063 118.700 0.057 0.000 2.515 161 N HA -0.001 4.739 4.740 0.001 0.000 0.191 161 N C 0.023 175.593 175.510 0.099 0.000 1.182 161 N CA 0.453 53.548 53.050 0.075 0.000 0.879 161 N CB -0.149 38.403 38.487 0.109 0.000 0.984 161 N HN 0.249 nan 8.380 nan 0.000 0.453 162 T N 2.459 117.077 114.554 0.107 0.000 2.799 162 T HA 0.326 4.676 4.350 0.001 0.000 0.286 162 T C -2.478 172.248 174.700 0.044 0.000 0.973 162 T CA -1.414 60.772 62.100 0.144 0.000 1.035 162 T CB 1.999 71.049 68.868 0.303 0.000 0.932 162 T HN -0.041 nan 8.240 nan 0.000 0.469 163 P HA 0.216 nan 4.420 nan 0.000 0.269 163 P C 0.830 178.130 177.300 0.000 0.000 1.209 163 P CA -0.365 62.745 63.100 0.017 0.000 0.776 163 P CB 0.731 32.452 31.700 0.034 0.000 0.876 164 R N 1.871 122.350 120.500 -0.035 0.000 2.117 164 R HA -0.162 4.178 4.340 0.001 0.000 0.243 164 R C 1.985 178.288 176.300 0.005 0.000 1.143 164 R CA 1.510 57.583 56.100 -0.044 0.000 0.968 164 R CB -0.278 29.988 30.300 -0.056 0.000 0.863 164 R HN 0.480 nan 8.270 nan 0.000 0.444 165 R N 0.235 120.747 120.500 0.019 0.000 2.285 165 R HA -0.067 4.273 4.340 0.001 0.000 0.213 165 R C 1.233 177.572 176.300 0.065 0.000 1.068 165 R CA 0.707 56.829 56.100 0.037 0.000 1.004 165 R CB 0.159 30.477 30.300 0.031 0.000 0.873 165 R HN 0.219 nan 8.270 nan 0.000 0.467 166 Q N -0.840 119.012 119.800 0.085 0.000 2.220 166 Q HA 0.150 4.490 4.340 0.001 0.000 0.205 166 Q C 0.753 176.864 176.000 0.184 0.000 0.865 166 Q CA 0.443 56.323 55.803 0.130 0.000 0.960 166 Q CB 1.569 30.392 28.738 0.141 0.000 1.097 166 Q HN 0.486 nan 8.270 nan 0.000 0.493 167 G N 0.227 109.120 108.800 0.155 0.000 2.141 167 G HA2 -0.221 3.740 3.960 0.001 0.000 0.242 167 G HA3 -0.221 3.740 3.960 0.001 0.000 0.242 167 G C 0.481 175.518 174.900 0.228 0.000 0.982 167 G CA -0.046 45.178 45.100 0.206 0.000 0.662 167 G HN 0.554 nan 8.290 nan 0.000 0.527 168 G N -1.198 107.645 108.800 0.071 0.000 2.525 168 G HA2 0.619 4.579 3.960 0.001 0.000 0.287 168 G HA3 0.619 4.579 3.960 0.001 0.000 0.287 168 G C 1.106 175.699 174.900 -0.512 0.000 1.350 168 G CA -0.258 44.713 45.100 -0.214 0.000 1.039 168 G HN 0.476 nan 8.290 nan 0.000 0.513 169 L N 0.001 120.785 121.223 -0.731 0.000 2.425 169 L HA 0.298 4.639 4.340 0.001 0.000 0.215 169 L C 1.723 178.400 176.870 -0.322 0.000 1.065 169 L CA 0.660 55.129 54.840 -0.619 0.000 0.842 169 L CB -0.771 40.810 42.059 -0.797 0.000 1.033 169 L HN 0.947 nan 8.230 nan 0.000 0.474 170 G N 0.684 109.344 108.800 -0.234 0.000 2.752 170 G HA2 -0.225 3.735 3.960 0.001 0.000 0.234 170 G HA3 -0.225 3.735 3.960 0.001 0.000 0.234 170 G C -2.604 172.218 174.900 -0.129 0.000 1.367 170 G CA -0.937 44.083 45.100 -0.134 0.000 0.879 170 G HN 0.061 nan 8.290 nan 0.000 0.563 171 P HA 0.476 nan 4.420 nan 0.000 0.265 171 P C -0.245 177.006 177.300 -0.082 0.000 1.193 171 P CA 0.135 63.194 63.100 -0.069 0.000 0.765 171 P CB 0.863 32.538 31.700 -0.042 0.000 0.823 172 I N 2.563 123.086 120.570 -0.079 0.000 2.619 172 I HA 0.305 4.475 4.170 0.001 0.000 0.292 172 I C 0.499 176.590 176.117 -0.043 0.000 1.100 172 I CA -0.699 60.552 61.300 -0.081 0.000 1.043 172 I CB 2.021 39.937 38.000 -0.141 0.000 1.239 172 I HN 0.176 nan 8.210 nan 0.000 0.420 173 R N 5.713 126.202 120.500 -0.018 0.000 2.362 173 R HA 0.428 4.769 4.340 0.001 0.000 0.227 173 R C -0.302 176.008 176.300 0.016 0.000 0.905 173 R CA 0.099 56.204 56.100 0.008 0.000 1.067 173 R CB 0.039 30.355 30.300 0.028 0.000 1.078 173 R HN 0.454 nan 8.270 nan 0.000 0.516 174 I N 2.414 122.979 120.570 -0.009 0.000 2.331 174 I HA 0.238 4.409 4.170 0.001 0.000 0.292 174 I C -2.197 173.888 176.117 -0.053 0.000 0.998 174 I CA -2.651 58.634 61.300 -0.024 0.000 1.267 174 I CB 1.567 39.541 38.000 -0.044 0.000 1.386 174 I HN -0.296 nan 8.210 nan 0.000 0.476 175 P HA 0.097 nan 4.420 nan 0.000 0.265 175 P C -0.900 176.325 177.300 -0.125 0.000 1.193 175 P CA 0.053 63.135 63.100 -0.030 0.000 0.765 175 P CB 0.376 32.104 31.700 0.046 0.000 0.823 176 L N 3.862 125.006 121.223 -0.133 0.000 2.272 176 L HA 0.306 4.647 4.340 0.001 0.000 0.284 176 L C 0.180 176.967 176.870 -0.138 0.000 1.045 176 L CA -1.002 53.678 54.840 -0.267 0.000 0.842 176 L CB 0.706 42.476 42.059 -0.482 0.000 1.224 176 L HN 0.274 nan 8.230 nan 0.000 0.430 177 L N 2.911 124.041 121.223 -0.156 0.000 2.349 177 L HA 0.303 4.643 4.340 0.001 0.000 0.275 177 L C 0.383 177.302 176.870 0.081 0.000 1.115 177 L CA 0.635 55.421 54.840 -0.091 0.000 0.820 177 L CB 1.673 43.541 42.059 -0.318 0.000 1.135 177 L HN 0.510 nan 8.230 nan 0.000 0.445 178 S N 2.577 118.316 115.700 0.065 0.000 2.462 178 S HA 0.382 4.853 4.470 0.001 0.000 0.294 178 S C -0.391 174.182 174.600 -0.046 0.000 1.144 178 S CA -0.543 57.649 58.200 -0.012 0.000 1.088 178 S CB 0.639 63.741 63.200 -0.163 0.000 1.009 178 S HN 0.731 nan 8.310 nan 0.000 0.484 179 D N 4.573 124.956 120.400 -0.027 0.000 2.963 179 D HA 0.269 4.909 4.640 0.001 0.000 0.361 179 D C 1.227 177.555 176.300 0.047 0.000 1.317 179 D CA -0.242 53.769 54.000 0.019 0.000 0.832 179 D CB -0.265 40.579 40.800 0.072 0.000 1.135 179 D HN 0.548 nan 8.370 nan 0.000 0.476 180 L N -0.094 121.111 121.223 -0.030 0.000 2.081 180 L HA -0.187 4.154 4.340 0.001 0.000 0.212 180 L C 2.365 179.095 176.870 -0.234 0.000 1.080 180 L CA 1.953 56.748 54.840 -0.076 0.000 0.754 180 L CB -0.508 41.497 42.059 -0.090 0.000 0.893 180 L HN 0.391 nan 8.230 nan 0.000 0.433 181 T N -5.033 109.408 114.554 -0.188 0.000 3.085 181 T HA -0.113 4.237 4.350 0.001 0.000 0.263 181 T C 0.791 175.303 174.700 -0.314 0.000 1.127 181 T CA 0.844 62.783 62.100 -0.269 0.000 1.103 181 T CB -0.358 68.434 68.868 -0.127 0.000 0.921 181 T HN 0.628 nan 8.240 nan 0.000 0.510 182 H N -1.215 117.768 119.070 -0.144 0.000 3.641 182 H HA -0.196 4.360 4.556 0.001 0.000 0.193 182 H C 1.410 176.616 175.328 -0.204 0.000 1.013 182 H CA 0.535 56.423 56.048 -0.266 0.000 1.212 182 H CB -1.558 27.817 29.762 -0.646 0.000 1.089 182 H HN 0.350 nan 8.280 nan 0.000 0.339 183 Q N 1.347 121.150 119.800 0.004 0.000 2.119 183 Q HA -0.004 4.336 4.340 0.001 0.000 0.201 183 Q C 2.082 178.139 176.000 0.095 0.000 0.972 183 Q CA 2.064 57.883 55.803 0.027 0.000 0.847 183 Q CB -0.063 28.698 28.738 0.038 0.000 0.903 183 Q HN 0.736 nan 8.270 nan 0.000 0.433 184 I N -0.628 120.026 120.570 0.140 0.000 2.202 184 I HA -0.246 3.924 4.170 0.001 0.000 0.242 184 I C 2.147 178.439 176.117 0.292 0.000 1.091 184 I CA 1.127 62.581 61.300 0.257 0.000 1.368 184 I CB -0.370 37.754 38.000 0.207 0.000 1.058 184 I HN 0.064 nan 8.210 nan 0.000 0.410 185 S N 0.741 116.519 115.700 0.131 0.000 2.370 185 S HA -0.186 4.284 4.470 0.001 0.000 0.226 185 S C 1.978 176.541 174.600 -0.062 0.000 1.033 185 S CA 1.393 59.502 58.200 -0.152 0.000 1.011 185 S CB -0.202 62.953 63.200 -0.075 0.000 0.852 185 S HN 0.372 nan 8.310 nan 0.000 0.457 186 K N 0.804 121.204 120.400 -0.001 0.000 2.097 186 K HA -0.069 4.251 4.320 0.001 0.000 0.205 186 K C 1.570 178.198 176.600 0.047 0.000 1.050 186 K CA 1.313 57.612 56.287 0.021 0.000 0.938 186 K CB -0.198 32.285 32.500 -0.028 0.000 0.718 186 K HN 0.192 nan 8.250 nan 0.000 0.442 187 D N -0.116 120.339 120.400 0.093 0.000 2.218 187 D HA -0.146 4.494 4.640 0.001 0.000 0.204 187 D C 1.204 177.480 176.300 -0.040 0.000 0.976 187 D CA 1.238 55.281 54.000 0.072 0.000 0.853 187 D CB -0.034 40.861 40.800 0.159 0.000 0.939 187 D HN 0.239 nan 8.370 nan 0.000 0.481 188 Y N -0.329 119.943 120.300 -0.047 0.000 2.466 188 Y HA 0.265 4.815 4.550 0.001 0.000 0.272 188 Y C 1.698 177.572 175.900 -0.044 0.000 1.169 188 Y CA 0.303 58.321 58.100 -0.137 0.000 1.285 188 Y CB 0.426 38.706 38.460 -0.300 0.000 1.078 188 Y HN -0.013 nan 8.280 nan 0.000 0.523 189 G N 0.674 109.505 108.800 0.051 0.000 2.221 189 G HA2 -0.282 3.678 3.960 0.001 0.000 0.265 189 G HA3 -0.282 3.678 3.960 0.001 0.000 0.265 189 G C 0.688 175.618 174.900 0.050 0.000 1.041 189 G CA 0.712 45.848 45.100 0.060 0.000 0.807 189 G HN 0.603 nan 8.290 nan 0.000 0.502 190 V N -3.834 116.055 119.914 -0.041 0.000 3.477 190 V HA 0.532 4.652 4.120 0.001 0.000 0.297 190 V C 0.873 176.894 176.094 -0.121 0.000 1.433 190 V CA -0.094 62.142 62.300 -0.106 0.000 1.052 190 V CB -0.302 31.355 31.823 -0.276 0.000 0.895 190 V HN 0.566 nan 8.190 nan 0.000 0.438 191 Y N 2.244 122.424 120.300 -0.200 0.000 2.377 191 Y HA 0.587 5.137 4.550 0.000 0.000 0.330 191 Y C -0.000 175.799 175.900 -0.168 0.000 1.108 191 Y CA -0.957 57.022 58.100 -0.203 0.000 1.308 191 Y CB 0.759 39.110 38.460 -0.183 0.000 1.216 191 Y HN 0.220 nan 8.280 nan 0.000 0.518 192 L N 7.273 127.973 121.223 -0.872 0.000 2.255 192 L HA 0.225 4.566 4.340 0.001 0.000 0.289 192 L C 1.110 177.403 176.870 -0.962 0.000 1.046 192 L CA -0.462 53.956 54.840 -0.704 0.000 0.816 192 L CB 1.092 42.807 42.059 -0.573 0.000 1.197 192 L HN 0.702 nan 8.230 nan 0.000 0.427 193 E N 1.945 121.832 120.200 -0.520 0.000 2.110 193 E HA -0.198 4.152 4.350 0.001 0.000 0.193 193 E C 1.304 177.775 176.600 -0.215 0.000 0.988 193 E CA 1.423 57.669 56.400 -0.257 0.000 0.804 193 E CB 0.166 29.846 29.700 -0.034 0.000 0.745 193 E HN 0.783 nan 8.360 nan 0.000 0.458 194 D N -0.359 119.905 120.400 -0.226 0.000 2.224 194 D HA -0.039 4.602 4.640 0.001 0.000 0.205 194 D C 1.530 177.713 176.300 -0.196 0.000 0.965 194 D CA 0.741 54.645 54.000 -0.160 0.000 0.852 194 D CB -0.241 40.486 40.800 -0.122 0.000 0.947 194 D HN -0.066 nan 8.370 nan 0.000 0.494 195 S N -1.062 114.427 115.700 -0.352 0.000 2.497 195 S HA 0.378 4.848 4.470 0.001 0.000 0.221 195 S C 1.684 176.056 174.600 -0.380 0.000 1.037 195 S CA 0.236 58.193 58.200 -0.404 0.000 0.920 195 S CB 0.752 63.513 63.200 -0.731 0.000 0.800 195 S HN 0.602 nan 8.310 nan 0.000 0.505 196 G N 2.356 110.879 108.800 -0.462 0.000 2.147 196 G HA2 -0.231 3.730 3.960 0.001 0.000 0.244 196 G HA3 -0.231 3.730 3.960 0.001 0.000 0.244 196 G C -0.126 174.673 174.900 -0.169 0.000 1.005 196 G CA 0.697 45.676 45.100 -0.203 0.000 0.713 196 G HN 0.863 nan 8.290 nan 0.000 0.515 197 H N -2.764 116.113 119.070 -0.322 0.000 2.933 197 H HA 0.802 5.359 4.556 0.001 0.000 0.310 197 H C 0.159 175.336 175.328 -0.252 0.000 1.351 197 H CA -0.214 55.720 56.048 -0.190 0.000 1.137 197 H CB 0.294 29.993 29.762 -0.105 0.000 1.853 197 H HN 0.554 nan 8.280 nan 0.000 0.539 198 T N -0.197 114.421 114.554 0.106 0.000 2.874 198 T HA 0.487 4.838 4.350 0.001 0.000 0.281 198 T C 0.424 175.193 174.700 0.116 0.000 0.994 198 T CA -0.586 61.519 62.100 0.008 0.000 1.015 198 T CB 0.607 69.458 68.868 -0.030 0.000 1.028 198 T HN 0.681 nan 8.240 nan 0.000 0.523 199 L N -0.589 120.647 121.223 0.022 0.000 2.543 199 L HA 0.533 4.874 4.340 0.001 0.000 0.231 199 L C 0.692 177.630 176.870 0.113 0.000 1.194 199 L CA -0.948 53.934 54.840 0.069 0.000 0.823 199 L CB -0.397 41.676 42.059 0.023 0.000 1.374 199 L HN 0.600 nan 8.230 nan 0.000 0.507 200 R N 0.243 120.812 120.500 0.115 0.000 2.891 200 R HA 0.445 4.785 4.340 0.001 0.000 0.248 200 R C -0.234 176.135 176.300 0.116 0.000 1.439 200 R CA 0.098 56.287 56.100 0.148 0.000 1.288 200 R CB -0.350 30.022 30.300 0.120 0.000 1.212 200 R HN 0.878 nan 8.270 nan 0.000 0.605 201 G N 2.539 111.445 108.800 0.177 0.000 2.370 201 G HA2 0.451 4.411 3.960 0.001 0.000 0.317 201 G HA3 0.451 4.411 3.960 0.001 0.000 0.317 201 G C -1.053 173.935 174.900 0.147 0.000 1.162 201 G CA -0.514 44.654 45.100 0.112 0.000 0.922 201 G HN 0.391 nan 8.290 nan 0.000 0.454 202 L N 2.182 123.292 121.223 -0.188 0.000 2.365 202 L HA 0.862 5.202 4.340 0.001 0.000 0.273 202 L C -1.487 175.148 176.870 -0.392 0.000 1.000 202 L CA -1.033 53.751 54.840 -0.093 0.000 0.819 202 L CB 1.591 43.629 42.059 -0.036 0.000 1.284 202 L HN 0.412 nan 8.230 nan 0.000 0.418 203 F N 5.074 125.124 119.950 0.167 0.000 2.529 203 F HA 0.519 5.046 4.527 0.000 0.000 0.320 203 F C -0.229 175.688 175.800 0.194 0.000 1.118 203 F CA -0.534 57.605 58.000 0.231 0.000 0.915 203 F CB 1.853 41.091 39.000 0.397 0.000 1.161 203 F HN 0.181 nan 8.300 nan 0.000 0.445 204 I N 5.073 125.815 120.570 0.286 0.000 2.312 204 I HA 0.416 4.586 4.170 0.001 0.000 0.290 204 I C -0.647 175.555 176.117 0.142 0.000 1.008 204 I CA -0.383 61.051 61.300 0.225 0.000 1.226 204 I CB 1.104 39.232 38.000 0.213 0.000 1.371 204 I HN 0.460 nan 8.210 nan 0.000 0.468 205 I N 5.716 126.352 120.570 0.110 0.000 2.406 205 I HA 0.221 4.391 4.170 0.001 0.000 0.290 205 I C -0.164 175.762 176.117 -0.319 0.000 0.999 205 I CA -0.779 60.503 61.300 -0.030 0.000 1.124 205 I CB 1.692 39.723 38.000 0.052 0.000 1.289 205 I HN 0.565 nan 8.210 nan 0.000 0.441 206 D N 4.423 124.491 120.400 -0.553 0.000 2.433 206 D HA -0.015 4.626 4.640 0.001 0.000 0.255 206 D C 0.819 176.758 176.300 -0.601 0.000 1.226 206 D CA -0.379 52.911 54.000 -1.183 0.000 1.015 206 D CB 0.518 40.798 40.800 -0.867 0.000 1.091 206 D HN 0.632 nan 8.370 nan 0.000 0.527 207 D N -0.550 119.568 120.400 -0.471 0.000 2.263 207 D HA -0.197 4.444 4.640 0.001 0.000 0.208 207 D C 0.798 177.045 176.300 -0.089 0.000 0.971 207 D CA 0.817 54.742 54.000 -0.125 0.000 0.867 207 D CB -0.177 40.637 40.800 0.023 0.000 0.929 207 D HN 0.444 nan 8.370 nan 0.000 0.492 208 K N -0.209 120.123 120.400 -0.114 0.000 2.417 208 K HA 0.252 4.573 4.320 0.001 0.000 0.196 208 K C 1.097 177.649 176.600 -0.079 0.000 1.023 208 K CA 0.384 56.626 56.287 -0.075 0.000 1.122 208 K CB 0.556 33.022 32.500 -0.057 0.000 0.850 208 K HN 0.238 nan 8.250 nan 0.000 0.521 209 G N 1.610 110.349 108.800 -0.103 0.000 2.148 209 G HA2 -0.216 3.744 3.960 0.001 0.000 0.254 209 G HA3 -0.216 3.744 3.960 0.001 0.000 0.254 209 G C 0.069 174.929 174.900 -0.067 0.000 0.981 209 G CA -0.263 44.789 45.100 -0.080 0.000 0.670 209 G HN 0.158 nan 8.290 nan 0.000 0.528 210 I N 0.588 121.103 120.570 -0.091 0.000 2.396 210 I HA 0.421 4.591 4.170 0.001 0.000 0.292 210 I C 0.639 176.716 176.117 -0.066 0.000 0.999 210 I CA -1.495 59.767 61.300 -0.064 0.000 1.310 210 I CB 1.249 39.212 38.000 -0.062 0.000 1.404 210 I HN 0.069 nan 8.210 nan 0.000 0.496 211 L N 8.080 129.298 121.223 -0.007 0.000 2.361 211 L HA 0.235 4.575 4.340 0.001 0.000 0.278 211 L C 1.102 177.951 176.870 -0.036 0.000 1.113 211 L CA 0.538 55.401 54.840 0.039 0.000 0.849 211 L CB 0.110 42.242 42.059 0.123 0.000 1.155 211 L HN 0.451 nan 8.230 nan 0.000 0.452 212 R N 2.357 122.773 120.500 -0.140 0.000 2.279 212 R HA 0.318 4.658 4.340 0.001 0.000 0.195 212 R C -0.160 175.960 176.300 -0.301 0.000 0.905 212 R CA 0.164 56.018 56.100 -0.411 0.000 1.044 212 R CB 0.164 29.865 30.300 -0.998 0.000 1.056 212 R HN 0.621 nan 8.270 nan 0.000 0.535 213 Q N 0.390 120.148 119.800 -0.070 0.000 2.352 213 Q HA 0.433 4.774 4.340 0.001 0.000 0.270 213 Q C -1.625 174.421 176.000 0.076 0.000 1.006 213 Q CA -0.360 55.488 55.803 0.074 0.000 0.880 213 Q CB 2.438 31.284 28.738 0.179 0.000 1.392 213 Q HN 0.068 nan 8.270 nan 0.000 0.401 214 I N 2.030 122.616 120.570 0.026 0.000 2.466 214 I HA 0.395 4.566 4.170 0.001 0.000 0.289 214 I C -0.485 175.553 176.117 -0.131 0.000 1.026 214 I CA -0.541 60.667 61.300 -0.153 0.000 1.078 214 I CB 2.432 40.385 38.000 -0.078 0.000 1.249 214 I HN 0.368 nan 8.210 nan 0.000 0.429 215 T N 7.334 121.761 114.554 -0.212 0.000 2.815 215 T HA 0.568 4.918 4.350 0.001 0.000 0.289 215 T C -0.382 174.237 174.700 -0.136 0.000 1.000 215 T CA -0.424 61.612 62.100 -0.107 0.000 0.958 215 T CB 0.811 69.656 68.868 -0.039 0.000 0.944 215 T HN 0.272 nan 8.240 nan 0.000 0.442 216 L N 4.060 125.238 121.223 -0.076 0.000 2.319 216 L HA 0.554 4.894 4.340 0.001 0.000 0.281 216 L C -0.382 176.485 176.870 -0.005 0.000 1.005 216 L CA -1.016 53.798 54.840 -0.043 0.000 0.828 216 L CB 1.166 43.209 42.059 -0.028 0.000 1.227 216 L HN 0.433 nan 8.230 nan 0.000 0.415 217 N N 1.382 120.090 118.700 0.014 0.000 2.399 217 N HA 0.238 4.978 4.740 0.001 0.000 0.295 217 N C -0.583 174.949 175.510 0.037 0.000 1.048 217 N CA -0.575 52.491 53.050 0.026 0.000 0.886 217 N CB 1.595 40.103 38.487 0.034 0.000 1.185 217 N HN 0.470 nan 8.380 nan 0.000 0.487 218 D N 0.705 121.125 120.400 0.032 0.000 2.378 218 D HA 0.025 4.665 4.640 0.001 0.000 0.238 218 D C 1.388 177.721 176.300 0.056 0.000 1.180 218 D CA 0.025 54.047 54.000 0.038 0.000 0.895 218 D CB 0.802 41.619 40.800 0.028 0.000 1.192 218 D HN 0.377 nan 8.370 nan 0.000 0.438 219 L N 2.125 123.389 121.223 0.069 0.000 2.079 219 L HA -0.097 4.244 4.340 0.001 0.000 0.210 219 L C -0.558 176.366 176.870 0.090 0.000 1.081 219 L CA 0.851 55.746 54.840 0.092 0.000 0.752 219 L CB -1.508 40.618 42.059 0.112 0.000 0.896 219 L HN 0.517 nan 8.230 nan 0.000 0.433 220 P HA 0.042 nan 4.420 nan 0.000 0.249 220 P C -0.032 177.303 177.300 0.058 0.000 1.229 220 P CA 0.712 63.853 63.100 0.068 0.000 0.788 220 P CB 0.317 32.046 31.700 0.047 0.000 1.072 221 V N 0.308 120.255 119.914 0.054 0.000 2.443 221 V HA 0.544 4.665 4.120 0.001 0.000 0.293 221 V C 0.858 176.979 176.094 0.044 0.000 1.021 221 V CA -0.882 61.443 62.300 0.041 0.000 0.848 221 V CB 1.405 33.246 31.823 0.030 0.000 0.998 221 V HN 0.047 nan 8.190 nan 0.000 0.424 222 G N 4.163 112.987 108.800 0.039 0.000 2.594 222 G HA2 0.400 4.360 3.960 0.001 0.000 0.243 222 G HA3 0.400 4.360 3.960 0.001 0.000 0.243 222 G C 0.034 174.941 174.900 0.012 0.000 1.229 222 G CA -0.343 44.776 45.100 0.031 0.000 0.843 222 G HN 0.668 nan 8.290 nan 0.000 0.578 223 R N -0.636 119.866 120.500 0.003 0.000 2.571 223 R HA 0.514 4.854 4.340 0.001 0.000 0.259 223 R C 0.134 176.412 176.300 -0.037 0.000 1.226 223 R CA -0.351 55.748 56.100 -0.001 0.000 1.157 223 R CB 0.752 31.058 30.300 0.010 0.000 1.220 223 R HN 0.470 nan 8.270 nan 0.000 0.605 224 S N -0.457 115.225 115.700 -0.029 0.000 2.552 224 S HA 0.188 4.659 4.470 0.001 0.000 0.314 224 S C 0.863 175.391 174.600 -0.119 0.000 1.099 224 S CA -0.825 57.331 58.200 -0.074 0.000 1.070 224 S CB 1.458 64.643 63.200 -0.025 0.000 0.998 224 S HN 0.380 nan 8.310 nan 0.000 0.474 225 V N 4.515 124.244 119.914 -0.309 0.000 2.358 225 V HA -0.089 4.032 4.120 0.001 0.000 0.246 225 V C 2.073 178.133 176.094 -0.056 0.000 1.047 225 V CA 1.862 63.941 62.300 -0.369 0.000 1.035 225 V CB -0.633 30.855 31.823 -0.558 0.000 0.658 225 V HN 0.765 nan 8.190 nan 0.000 0.452 226 D N -0.031 120.325 120.400 -0.074 0.000 2.116 226 D HA -0.220 4.421 4.640 0.001 0.000 0.193 226 D C 2.215 178.526 176.300 0.017 0.000 0.998 226 D CA 1.847 55.824 54.000 -0.038 0.000 0.836 226 D CB -0.153 40.618 40.800 -0.049 0.000 0.951 226 D HN 0.535 nan 8.370 nan 0.000 0.449 227 E N -0.083 120.138 120.200 0.035 0.000 2.106 227 E HA -0.090 4.260 4.350 0.001 0.000 0.192 227 E C 1.851 178.539 176.600 0.146 0.000 0.984 227 E CA 1.342 57.787 56.400 0.075 0.000 0.806 227 E CB -0.271 29.467 29.700 0.063 0.000 0.750 227 E HN 0.120 nan 8.360 nan 0.000 0.458 228 T N 0.969 115.645 114.554 0.202 0.000 2.746 228 T HA -0.134 4.216 4.350 0.001 0.000 0.267 228 T C 1.667 176.597 174.700 0.383 0.000 1.039 228 T CA 1.198 63.500 62.100 0.336 0.000 1.142 228 T CB -0.363 68.808 68.868 0.504 0.000 0.866 228 T HN 0.136 nan 8.240 nan 0.000 0.444 229 L N 1.373 122.773 121.223 0.295 0.000 2.046 229 L HA 0.027 4.367 4.340 0.001 0.000 0.208 229 L C 2.536 179.475 176.870 0.114 0.000 1.077 229 L CA 1.708 56.608 54.840 0.101 0.000 0.747 229 L CB -0.535 41.431 42.059 -0.156 0.000 0.896 229 L HN 0.068 nan 8.230 nan 0.000 0.432 230 R N -0.733 119.836 120.500 0.114 0.000 2.091 230 R HA -0.182 4.158 4.340 0.001 0.000 0.238 230 R C 2.279 178.705 176.300 0.211 0.000 1.136 230 R CA 2.054 58.239 56.100 0.143 0.000 0.959 230 R CB -0.376 29.986 30.300 0.104 0.000 0.856 230 R HN 0.441 nan 8.270 nan 0.000 0.437 231 L N -0.098 121.253 121.223 0.213 0.000 2.027 231 L HA -0.151 4.189 4.340 0.001 0.000 0.206 231 L C 2.475 179.545 176.870 0.333 0.000 1.074 231 L CA 0.856 55.845 54.840 0.248 0.000 0.745 231 L CB -0.369 41.892 42.059 0.337 0.000 0.898 231 L HN 0.052 nan 8.230 nan 0.000 0.433 232 V N -0.328 119.777 119.914 0.318 0.000 2.287 232 V HA -0.350 3.770 4.120 0.001 0.000 0.248 232 V C 2.484 178.628 176.094 0.083 0.000 1.053 232 V CA 1.881 64.310 62.300 0.215 0.000 1.027 232 V CB -0.627 31.343 31.823 0.244 0.000 0.646 232 V HN 0.499 nan 8.190 nan 0.000 0.447 233 Q N -0.315 119.570 119.800 0.143 0.000 2.096 233 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 233 Q C 2.411 178.510 176.000 0.166 0.000 0.982 233 Q CA 1.881 57.803 55.803 0.198 0.000 0.850 233 Q CB -0.442 28.479 28.738 0.304 0.000 0.901 233 Q HN 0.691 nan 8.270 nan 0.000 0.422 234 A N 0.193 123.037 122.820 0.041 0.000 1.873 234 A HA -0.157 4.163 4.320 0.001 0.000 0.215 234 A C 1.757 179.119 177.584 -0.370 0.000 1.186 234 A CA 1.148 52.885 52.037 -0.500 0.000 0.616 234 A CB -0.690 18.012 19.000 -0.496 0.000 0.823 234 A HN 0.297 nan 8.150 nan 0.000 0.442 235 F N 0.289 120.210 119.950 -0.048 0.000 2.146 235 F HA -0.159 4.369 4.527 0.000 0.000 0.298 235 F C 2.751 178.555 175.800 0.007 0.000 1.096 235 F CA 1.724 59.741 58.000 0.028 0.000 1.275 235 F CB -0.609 38.497 39.000 0.177 0.000 1.008 235 F HN 0.291 nan 8.300 nan 0.000 0.480 236 Q N -1.314 118.506 119.800 0.033 0.000 2.084 236 Q HA -0.263 4.077 4.340 0.001 0.000 0.202 236 Q C 2.083 178.121 176.000 0.063 0.000 0.978 236 Q CA 1.936 57.730 55.803 -0.014 0.000 0.844 236 Q CB -0.578 28.093 28.738 -0.112 0.000 0.898 236 Q HN 0.519 nan 8.270 nan 0.000 0.426 237 Y N 1.468 121.743 120.300 -0.041 0.000 2.163 237 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 237 Y C 2.701 178.607 175.900 0.009 0.000 1.136 237 Y CA 2.005 60.115 58.100 0.018 0.000 1.147 237 Y CB -0.327 38.058 38.460 -0.124 0.000 0.987 237 Y HN 0.217 nan 8.280 nan 0.000 0.509 238 T N -2.776 111.818 114.554 0.065 0.000 2.915 238 T HA -0.143 4.207 4.350 0.001 0.000 0.269 238 T C 1.499 176.208 174.700 0.015 0.000 1.071 238 T CA 1.392 63.504 62.100 0.021 0.000 1.132 238 T CB -0.451 68.396 68.868 -0.035 0.000 0.878 238 T HN 0.242 nan 8.240 nan 0.000 0.479 239 D N 1.556 121.988 120.400 0.053 0.000 2.123 239 D HA -0.052 4.589 4.640 0.001 0.000 0.196 239 D C 2.035 178.294 176.300 -0.069 0.000 0.992 239 D CA 1.222 55.252 54.000 0.049 0.000 0.833 239 D CB -0.214 40.664 40.800 0.129 0.000 0.954 239 D HN 0.526 nan 8.370 nan 0.000 0.455 240 K N -0.729 119.550 120.400 -0.202 0.000 2.137 240 K HA -0.060 4.261 4.320 0.001 0.000 0.202 240 K C 1.500 177.759 176.600 -0.569 0.000 1.052 240 K CA 0.891 56.922 56.287 -0.427 0.000 0.961 240 K CB 0.263 32.383 32.500 -0.633 0.000 0.741 240 K HN 0.223 nan 8.250 nan 0.000 0.452 241 H N -2.063 116.851 119.070 -0.259 0.000 2.885 241 H HA 0.196 4.752 4.556 0.001 0.000 0.260 241 H C 1.208 176.464 175.328 -0.120 0.000 0.985 241 H CA 0.814 56.715 56.048 -0.244 0.000 1.210 241 H CB 1.462 30.945 29.762 -0.464 0.000 1.466 241 H HN 0.467 nan 8.280 nan 0.000 0.493 242 G N 1.612 110.415 108.800 0.005 0.000 2.212 242 G HA2 -0.312 3.648 3.960 0.001 0.000 0.266 242 G HA3 -0.312 3.648 3.960 0.001 0.000 0.266 242 G C 0.184 175.102 174.900 0.030 0.000 0.978 242 G CA 0.628 45.739 45.100 0.017 0.000 0.632 242 G HN 0.456 nan 8.290 nan 0.000 0.537 243 E N -0.176 120.057 120.200 0.055 0.000 2.392 243 E HA 0.498 4.848 4.350 0.001 0.000 0.256 243 E C 0.725 177.325 176.600 -0.000 0.000 1.145 243 E CA 0.014 56.441 56.400 0.044 0.000 0.929 243 E CB 1.532 31.297 29.700 0.109 0.000 0.998 243 E HN 0.832 nan 8.360 nan 0.000 0.442 244 V N -1.829 118.043 119.914 -0.070 0.000 2.881 244 V HA 0.488 4.608 4.120 0.001 0.000 0.316 244 V C -0.561 175.379 176.094 -0.256 0.000 1.070 244 V CA -1.079 61.135 62.300 -0.143 0.000 0.976 244 V CB 1.614 33.373 31.823 -0.107 0.000 1.038 244 V HN 0.735 nan 8.190 nan 0.000 0.446 245 C N 4.397 123.488 119.300 -0.348 0.000 2.239 245 C HA 0.641 5.102 4.460 0.001 0.000 0.325 245 C C -1.737 173.113 174.990 -0.233 0.000 1.231 245 C CA -0.605 58.133 59.018 -0.468 0.000 1.652 245 C CB -0.022 27.240 27.740 -0.797 0.000 2.284 245 C HN 0.870 nan 8.230 nan 0.000 0.499 246 P HA 0.199 nan 4.420 nan 0.000 0.271 246 P C -0.183 177.131 177.300 0.024 0.000 1.238 246 P CA -0.039 63.010 63.100 -0.085 0.000 0.794 246 P CB 0.447 32.094 31.700 -0.089 0.000 0.959 247 A N 1.110 123.951 122.820 0.036 0.000 2.584 247 A HA 0.343 4.664 4.320 0.001 0.000 0.239 247 A C 1.525 179.157 177.584 0.080 0.000 1.043 247 A CA 0.809 52.880 52.037 0.056 0.000 0.756 247 A CB -1.595 17.441 19.000 0.059 0.000 0.963 247 A HN 0.958 nan 8.150 nan 0.000 0.511 248 G N 1.030 109.878 108.800 0.080 0.000 2.162 248 G HA2 -0.305 3.655 3.960 0.001 0.000 0.260 248 G HA3 -0.305 3.655 3.960 0.001 0.000 0.260 248 G C 0.235 175.183 174.900 0.080 0.000 0.976 248 G CA 0.435 45.574 45.100 0.065 0.000 0.655 248 G HN 1.737 nan 8.290 nan 0.000 0.533 249 W N 1.933 123.185 121.300 -0.080 0.000 2.343 249 W HA 0.482 5.143 4.660 0.001 0.000 0.337 249 W C 0.527 176.979 176.519 -0.112 0.000 1.320 249 W CA 0.650 57.927 57.345 -0.113 0.000 1.290 249 W CB 0.408 29.773 29.460 -0.159 0.000 1.206 249 W HN 0.183 nan 8.180 nan 0.000 0.565 250 K N 6.484 126.349 120.400 -0.891 0.000 2.444 250 K HA 0.392 4.713 4.320 0.001 0.000 0.252 250 K C -2.448 173.026 176.600 -1.878 0.000 0.993 250 K CA -2.111 53.532 56.287 -1.073 0.000 0.847 250 K CB 1.663 33.858 32.500 -0.507 0.000 1.340 250 K HN 0.095 nan 8.250 nan 0.000 0.446 251 P HA -0.102 nan 4.420 nan 0.000 0.261 251 P C 0.504 177.440 177.300 -0.606 0.000 1.173 251 P CA 1.302 63.864 63.100 -0.898 0.000 0.760 251 P CB 0.322 31.807 31.700 -0.358 0.000 0.783 252 G N 1.603 110.140 108.800 -0.438 0.000 2.234 252 G HA2 -0.225 3.735 3.960 0.001 0.000 0.235 252 G HA3 -0.225 3.735 3.960 0.001 0.000 0.235 252 G C 0.468 175.198 174.900 -0.283 0.000 0.997 252 G CA 0.004 44.936 45.100 -0.280 0.000 0.623 252 G HN 0.582 nan 8.290 nan 0.000 0.514 253 S N 1.047 116.456 115.700 -0.484 0.000 2.603 253 S HA 0.462 4.933 4.470 0.001 0.000 0.268 253 S C 0.373 174.941 174.600 -0.052 0.000 1.317 253 S CA -0.446 57.566 58.200 -0.313 0.000 1.012 253 S CB 1.189 64.099 63.200 -0.484 0.000 0.926 253 S HN 0.456 nan 8.310 nan 0.000 0.539 254 E N 1.344 121.578 120.200 0.056 0.000 2.398 254 E HA 0.218 4.568 4.350 0.001 0.000 0.263 254 E C 0.233 176.941 176.600 0.179 0.000 1.046 254 E CA -0.042 56.445 56.400 0.145 0.000 0.908 254 E CB 0.614 30.438 29.700 0.206 0.000 0.963 254 E HN 0.689 nan 8.360 nan 0.000 0.431 255 T N -0.711 113.900 114.554 0.096 0.000 2.927 255 T HA 0.693 5.043 4.350 0.001 0.000 0.286 255 T C 0.058 174.665 174.700 -0.155 0.000 1.040 255 T CA -0.850 61.219 62.100 -0.051 0.000 1.010 255 T CB 0.829 69.696 68.868 -0.002 0.000 1.177 255 T HN 0.293 nan 8.240 nan 0.000 0.546 256 I N 0.595 121.014 120.570 -0.251 0.000 2.509 256 I HA 0.416 4.586 4.170 0.001 0.000 0.293 256 I C -0.521 175.544 176.117 -0.086 0.000 1.020 256 I CA -1.307 59.843 61.300 -0.250 0.000 1.088 256 I CB 1.963 39.706 38.000 -0.428 0.000 1.267 256 I HN 0.558 nan 8.210 nan 0.000 0.430 257 I N 7.386 127.945 120.570 -0.019 0.000 2.379 257 I HA 0.160 4.330 4.170 0.001 0.000 0.290 257 I C -1.854 174.281 176.117 0.029 0.000 1.063 257 I CA -1.376 59.935 61.300 0.017 0.000 1.351 257 I CB 0.548 38.571 38.000 0.039 0.000 1.410 257 I HN 0.325 nan 8.210 nan 0.000 0.505 258 P HA 0.170 nan 4.420 nan 0.000 0.225 258 P C -1.094 176.234 177.300 0.047 0.000 1.813 258 P CA 0.030 63.151 63.100 0.036 0.000 1.013 258 P CB -0.094 31.619 31.700 0.021 0.000 1.961 259 D N 1.340 121.776 120.400 0.061 0.000 2.857 259 D HA 0.347 4.987 4.640 0.001 0.000 0.227 259 D C -1.936 174.409 176.300 0.074 0.000 1.192 259 D CA -2.298 51.737 54.000 0.057 0.000 0.857 259 D CB 1.894 42.724 40.800 0.050 0.000 1.645 259 D HN -0.224 nan 8.370 nan 0.000 0.482 260 P HA -0.053 nan 4.420 nan 0.000 0.219 260 P C 0.558 177.901 177.300 0.072 0.000 1.146 260 P CA 1.217 64.355 63.100 0.062 0.000 0.808 260 P CB 0.230 31.954 31.700 0.040 0.000 0.779 261 A N -0.397 122.462 122.820 0.065 0.000 1.871 261 A HA 0.151 4.472 4.320 0.001 0.000 0.211 261 A C 2.456 180.090 177.584 0.083 0.000 1.207 261 A CA 1.414 53.491 52.037 0.066 0.000 0.620 261 A CB -1.667 17.363 19.000 0.049 0.000 0.860 261 A HN 0.233 nan 8.150 nan 0.000 0.450 262 G N 0.918 109.765 108.800 0.078 0.000 2.448 262 G HA2 -0.269 3.691 3.960 0.001 0.000 0.219 262 G HA3 -0.269 3.691 3.960 0.001 0.000 0.219 262 G C 1.563 176.529 174.900 0.111 0.000 1.127 262 G CA 1.260 46.409 45.100 0.080 0.000 0.766 262 G HN 0.743 nan 8.290 nan 0.000 0.552 263 K N 0.415 120.907 120.400 0.153 0.000 2.209 263 K HA 0.048 4.368 4.320 0.001 0.000 0.204 263 K C 2.122 178.929 176.600 0.344 0.000 1.048 263 K CA 0.907 57.342 56.287 0.247 0.000 0.940 263 K CB -0.434 32.291 32.500 0.374 0.000 0.729 263 K HN 0.346 nan 8.250 nan 0.000 0.451 264 L N 1.362 122.750 121.223 0.275 0.000 2.275 264 L HA -0.071 4.269 4.340 0.001 0.000 0.215 264 L C 2.777 179.744 176.870 0.161 0.000 1.119 264 L CA 1.093 56.085 54.840 0.253 0.000 0.790 264 L CB -0.523 41.630 42.059 0.157 0.000 0.919 264 L HN 0.328 nan 8.230 nan 0.000 0.443 265 K N 0.278 120.750 120.400 0.119 0.000 2.063 265 K HA -0.268 4.052 4.320 0.001 0.000 0.208 265 K C 2.263 178.893 176.600 0.051 0.000 1.048 265 K CA 1.790 58.120 56.287 0.073 0.000 0.928 265 K CB -0.239 32.302 32.500 0.067 0.000 0.713 265 K HN 0.240 nan 8.250 nan 0.000 0.442 266 Y N 0.026 120.267 120.300 -0.099 0.000 2.153 266 Y HA -0.162 4.388 4.550 0.001 0.000 0.289 266 Y C 1.712 177.471 175.900 -0.234 0.000 1.127 266 Y CA 1.690 59.647 58.100 -0.237 0.000 1.131 266 Y CB -0.255 37.935 38.460 -0.450 0.000 0.995 266 Y HN -0.022 nan 8.280 nan 0.000 0.505 267 F N 0.660 120.633 119.950 0.038 0.000 2.259 267 F HA -0.084 4.443 4.527 0.001 0.000 0.298 267 F C 1.962 177.703 175.800 -0.098 0.000 1.088 267 F CA 1.639 59.608 58.000 -0.052 0.000 1.358 267 F CB -0.778 38.278 39.000 0.094 0.000 1.040 267 F HN 0.086 nan 8.300 nan 0.000 0.505 268 D N -0.279 120.177 120.400 0.093 0.000 2.263 268 D HA -0.094 4.546 4.640 0.001 0.000 0.208 268 D C 0.926 177.210 176.300 -0.027 0.000 0.971 268 D CA 0.884 54.908 54.000 0.039 0.000 0.867 268 D CB 0.044 40.867 40.800 0.039 0.000 0.929 268 D HN 0.203 nan 8.370 nan 0.000 0.492 269 K N 0.000 120.338 120.400 -0.104 0.000 2.780 269 K HA 0.000 4.320 4.320 0.001 0.000 0.191 269 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 269 K CB 0.000 32.387 32.500 -0.188 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543