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 3m7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANLDIAVYWG QNFDERSLEA TcDTGNYAYV IIGFLNTFGG GQTPALDISG DATA SEQUENCE HSPSGLEPQI KHcQSKNVKV LLSIGGPKGP YSLDSRSDAN DLAVYLFNNF DATA SEQUENCE LLPPGHSENR PFGNAVLDGI DFHIEHGGPS QYQLLANILS SFRLAGTEFA DATA SEQUENCE LTAAPQcVYP DPNLGTVINS ATFDAIWVQF YNNPQcSYSS GNAEALMNAW DATA SEQUENCE REWSMKARTK KVFLGFPAHP DAAGSGYMPP EKVKFHVFPA AKKSYKFGGI DATA SEQUENCE MLWDSYWDTV SNFSSKILGE GW 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.544 177.584 -0.066 0.000 1.274 1 A CA 0.000 51.980 52.037 -0.094 0.000 0.836 1 A CB 0.000 18.946 19.000 -0.089 0.000 0.831 2 N N -0.677 117.994 118.700 -0.049 0.000 2.708 2 N HA -0.139 5.056 4.740 0.757 0.000 0.255 2 N C -0.738 174.754 175.510 -0.030 0.000 1.046 2 N CA 0.886 53.918 53.050 -0.030 0.000 0.715 2 N CB -1.625 36.858 38.487 -0.007 0.000 0.895 2 N HN 0.764 nan 8.380 nan 0.000 0.545 3 L N 0.954 122.149 121.223 -0.046 0.000 2.410 3 L HA 0.227 5.021 4.340 0.757 0.000 0.273 3 L C 0.245 177.138 176.870 0.039 0.000 1.152 3 L CA 0.351 55.175 54.840 -0.027 0.000 0.855 3 L CB 0.493 42.537 42.059 -0.024 0.000 1.129 3 L HN 0.158 nan 8.230 nan 0.000 0.463 4 D N 5.118 125.565 120.400 0.079 0.000 2.232 4 D HA 0.461 5.555 4.640 0.757 0.000 0.242 4 D C -0.453 176.063 176.300 0.361 0.000 1.093 4 D CA 0.176 54.313 54.000 0.229 0.000 0.845 4 D CB 1.175 42.179 40.800 0.340 0.000 1.124 4 D HN 0.272 nan 8.370 nan 0.000 0.467 5 I N 1.531 122.318 120.570 0.362 0.000 2.465 5 I HA 0.547 5.171 4.170 0.757 0.000 0.291 5 I C -0.140 176.198 176.117 0.368 0.000 1.014 5 I CA -0.952 60.588 61.300 0.400 0.000 1.093 5 I CB 1.976 40.202 38.000 0.376 0.000 1.267 5 I HN 0.276 nan 8.210 nan 0.000 0.431 6 A N 5.794 128.710 122.820 0.159 0.000 2.330 6 A HA 0.827 5.601 4.320 0.757 0.000 0.327 6 A C -1.114 176.324 177.584 -0.243 0.000 1.155 6 A CA -0.595 51.323 52.037 -0.198 0.000 0.803 6 A CB 1.776 20.205 19.000 -0.952 0.000 1.208 6 A HN 0.489 nan 8.150 nan 0.000 0.477 7 V N 2.718 122.418 119.914 -0.356 0.000 2.841 7 V HA 0.530 5.104 4.120 0.757 0.000 0.310 7 V C -1.648 174.246 176.094 -0.333 0.000 1.090 7 V CA -0.609 61.493 62.300 -0.331 0.000 0.930 7 V CB 1.824 33.285 31.823 -0.602 0.000 1.014 7 V HN 0.827 nan 8.190 nan 0.000 0.425 8 Y N 4.469 124.661 120.300 -0.179 0.000 2.319 8 Y HA 0.415 5.420 4.550 0.758 0.000 0.328 8 Y C -0.190 175.616 175.900 -0.158 0.000 1.133 8 Y CA 0.604 58.620 58.100 -0.140 0.000 1.265 8 Y CB 1.247 39.690 38.460 -0.030 0.000 1.218 8 Y HN 0.770 nan 8.280 nan 0.000 0.508 9 W N 2.176 123.371 121.300 -0.175 0.000 2.864 9 W HA 0.570 5.683 4.660 0.756 0.000 0.343 9 W C 0.213 176.633 176.519 -0.165 0.000 1.109 9 W CA -0.334 56.893 57.345 -0.196 0.000 1.192 9 W CB 2.032 31.354 29.460 -0.231 0.000 1.426 9 W HN 0.649 nan 8.180 nan 0.000 0.529 10 G N 2.610 110.755 108.800 -1.091 0.000 2.154 10 G HA2 -0.288 4.126 3.960 0.757 0.000 0.186 10 G HA3 -0.288 4.126 3.960 0.757 0.000 0.186 10 G C 0.384 175.008 174.900 -0.461 0.000 1.000 10 G CA 0.237 44.830 45.100 -0.845 0.000 0.664 10 G HN 0.461 nan 8.290 nan 0.000 0.513 11 Q N -0.188 119.316 119.800 -0.493 0.000 2.403 11 Q HA 0.343 5.137 4.340 0.757 0.000 0.203 11 Q C 0.659 176.412 176.000 -0.411 0.000 0.932 11 Q CA 0.757 56.357 55.803 -0.338 0.000 0.945 11 Q CB 0.499 29.020 28.738 -0.362 0.000 1.045 11 Q HN 0.607 nan 8.270 nan 0.000 0.511 12 N N -1.463 116.933 118.700 -0.507 0.000 2.371 12 N HA 0.153 5.347 4.740 0.757 0.000 0.280 12 N C -0.871 174.391 175.510 -0.413 0.000 1.084 12 N CA -0.393 52.322 53.050 -0.557 0.000 0.892 12 N CB 0.582 38.400 38.487 -1.115 0.000 1.653 12 N HN -0.085 nan 8.380 nan 0.000 0.480 13 F N 1.982 121.630 119.950 -0.503 0.000 2.216 13 F HA 0.016 5.000 4.527 0.760 0.000 0.300 13 F C 1.088 176.763 175.800 -0.208 0.000 1.085 13 F CA 1.587 59.285 58.000 -0.503 0.000 1.326 13 F CB 0.354 39.152 39.000 -0.337 0.000 1.027 13 F HN 0.568 nan 8.300 nan 0.000 0.497 14 D N 0.560 120.866 120.400 -0.156 0.000 2.339 14 D HA -0.036 5.058 4.640 0.757 0.000 0.217 14 D C 0.543 176.829 176.300 -0.023 0.000 1.050 14 D CA 0.172 54.111 54.000 -0.102 0.000 0.856 14 D CB -0.324 40.482 40.800 0.011 0.000 0.922 14 D HN 0.593 nan 8.370 nan 0.000 0.518 15 E N 1.015 121.197 120.200 -0.029 0.000 2.392 15 E HA 0.058 4.863 4.350 0.757 0.000 0.256 15 E C 0.376 177.030 176.600 0.089 0.000 1.145 15 E CA -0.751 55.700 56.400 0.085 0.000 0.929 15 E CB 1.234 30.913 29.700 -0.036 0.000 0.998 15 E HN -0.132 nan 8.360 nan 0.000 0.442 16 R N 1.425 121.993 120.500 0.113 0.000 2.537 16 R HA -0.034 4.760 4.340 0.757 0.000 0.281 16 R C -0.172 176.276 176.300 0.246 0.000 0.988 16 R CA 0.330 56.505 56.100 0.126 0.000 1.077 16 R CB 0.314 30.683 30.300 0.114 0.000 0.932 16 R HN 0.703 nan 8.270 nan 0.000 0.409 17 S N 3.872 119.657 115.700 0.141 0.000 2.576 17 S HA -0.083 4.841 4.470 0.757 0.000 0.272 17 S C 1.299 175.852 174.600 -0.078 0.000 1.352 17 S CA -0.632 57.630 58.200 0.102 0.000 1.021 17 S CB 0.835 64.014 63.200 -0.034 0.000 0.887 17 S HN 0.717 nan 8.310 nan 0.000 0.542 18 L N 1.490 122.381 121.223 -0.553 0.000 2.042 18 L HA -0.135 4.659 4.340 0.757 0.000 0.210 18 L C 2.660 179.255 176.870 -0.458 0.000 1.076 18 L CA 2.480 56.708 54.840 -1.021 0.000 0.749 18 L CB -1.144 40.070 42.059 -1.409 0.000 0.893 18 L HN 0.995 nan 8.230 nan 0.000 0.432 19 E N -0.772 119.251 120.200 -0.295 0.000 2.106 19 E HA -0.161 4.643 4.350 0.757 0.000 0.192 19 E C 1.946 178.508 176.600 -0.065 0.000 0.984 19 E CA 1.052 57.371 56.400 -0.135 0.000 0.806 19 E CB -0.521 29.046 29.700 -0.222 0.000 0.750 19 E HN 0.494 nan 8.360 nan 0.000 0.458 20 A N 1.224 123.999 122.820 -0.076 0.000 1.968 20 A HA -0.065 4.709 4.320 0.757 0.000 0.217 20 A C 2.336 179.943 177.584 0.039 0.000 1.169 20 A CA 1.565 53.595 52.037 -0.011 0.000 0.638 20 A CB -0.759 18.238 19.000 -0.005 0.000 0.812 20 A HN 0.293 nan 8.150 nan 0.000 0.446 21 T N -0.852 113.713 114.554 0.019 0.000 2.821 21 T HA -0.159 4.646 4.350 0.757 0.000 0.267 21 T C 1.846 176.646 174.700 0.167 0.000 1.046 21 T CA 1.658 63.822 62.100 0.106 0.000 1.139 21 T CB -0.524 68.344 68.868 0.001 0.000 0.871 21 T HN 0.582 nan 8.240 nan 0.000 0.454 22 c N 1.473 120.105 118.600 0.055 0.000 2.467 22 c HA 0.011 5.035 4.570 0.757 0.000 0.279 22 c C 2.451 176.587 174.090 0.078 0.000 1.347 22 c CA -0.057 56.317 56.329 0.075 0.000 1.748 22 c CB -0.839 41.666 42.510 -0.007 0.000 1.977 22 c HN 0.520 nan 8.230 nan 0.000 0.501 23 D N 1.129 121.588 120.400 0.099 0.000 2.310 23 D HA -0.096 4.998 4.640 0.757 0.000 0.212 23 D C 2.218 178.554 176.300 0.059 0.000 0.965 23 D CA 1.775 55.834 54.000 0.098 0.000 0.879 23 D CB -0.366 40.500 40.800 0.110 0.000 0.921 23 D HN 0.649 nan 8.370 nan 0.000 0.510 24 T N -2.594 111.992 114.554 0.053 0.000 2.759 24 T HA -0.047 4.757 4.350 0.757 0.000 0.269 24 T C 1.871 176.544 174.700 -0.046 0.000 1.042 24 T CA 1.628 63.732 62.100 0.006 0.000 1.140 24 T CB -0.335 68.522 68.868 -0.019 0.000 0.864 24 T HN 0.215 nan 8.240 nan 0.000 0.455 25 G N 1.310 110.072 108.800 -0.064 0.000 2.159 25 G HA2 -0.281 4.133 3.960 0.757 0.000 0.256 25 G HA3 -0.281 4.133 3.960 0.757 0.000 0.256 25 G C 0.782 175.567 174.900 -0.191 0.000 0.977 25 G CA 0.337 45.390 45.100 -0.078 0.000 0.652 25 G HN 0.533 nan 8.290 nan 0.000 0.531 26 N N -0.565 117.887 118.700 -0.414 0.000 2.416 26 N HA 0.167 5.361 4.740 0.757 0.000 0.177 26 N C 0.138 175.306 175.510 -0.571 0.000 1.036 26 N CA 0.764 53.437 53.050 -0.629 0.000 0.901 26 N CB 0.018 37.887 38.487 -1.029 0.000 0.976 26 N HN 0.571 nan 8.380 nan 0.000 0.444 27 Y N -1.082 119.225 120.300 0.012 0.000 2.429 27 Y HA 0.622 5.644 4.550 0.788 0.000 0.342 27 Y C 0.873 176.758 175.900 -0.025 0.000 1.004 27 Y CA -1.286 56.825 58.100 0.018 0.000 1.075 27 Y CB 1.443 39.907 38.460 0.006 0.000 1.214 27 Y HN -0.178 nan 8.280 nan 0.000 0.455 28 A N 1.679 124.590 122.820 0.151 0.000 1.997 28 A HA 0.206 4.980 4.320 0.757 0.000 0.212 28 A C -0.518 176.862 177.584 -0.341 0.000 1.178 28 A CA 0.796 52.777 52.037 -0.093 0.000 0.698 28 A CB -0.134 18.837 19.000 -0.047 0.000 0.842 28 A HN 0.703 nan 8.150 nan 0.000 0.458 29 Y N -1.538 118.779 120.300 0.028 0.000 2.442 29 Y HA 0.564 5.569 4.550 0.759 0.000 0.344 29 Y C -0.622 175.166 175.900 -0.188 0.000 0.976 29 Y CA -1.027 57.025 58.100 -0.080 0.000 1.040 29 Y CB 2.207 40.571 38.460 -0.160 0.000 1.228 29 Y HN -0.161 nan 8.280 nan 0.000 0.451 30 V N 5.073 124.953 119.914 -0.057 0.000 2.444 30 V HA 0.452 5.026 4.120 0.757 0.000 0.294 30 V C -0.471 175.513 176.094 -0.184 0.000 1.022 30 V CA -0.798 61.389 62.300 -0.188 0.000 0.850 30 V CB 1.528 33.223 31.823 -0.213 0.000 0.992 30 V HN 0.581 nan 8.190 nan 0.000 0.426 31 I N 5.854 126.248 120.570 -0.295 0.000 2.330 31 I HA 0.459 5.083 4.170 0.757 0.000 0.289 31 I C -0.230 175.793 176.117 -0.158 0.000 1.001 31 I CA -0.319 60.797 61.300 -0.307 0.000 1.193 31 I CB 1.391 38.949 38.000 -0.736 0.000 1.345 31 I HN 0.412 nan 8.210 nan 0.000 0.461 32 I N 5.605 126.147 120.570 -0.046 0.000 2.352 32 I HA 0.417 5.042 4.170 0.757 0.000 0.290 32 I C 0.800 176.872 176.117 -0.075 0.000 1.036 32 I CA 0.036 61.369 61.300 0.055 0.000 1.336 32 I CB 0.911 38.981 38.000 0.115 0.000 1.407 32 I HN 0.669 nan 8.210 nan 0.000 0.497 33 G N 5.864 114.491 108.800 -0.288 0.000 2.524 33 G HA2 0.766 5.180 3.960 0.757 0.000 0.310 33 G HA3 0.766 5.180 3.960 0.757 0.000 0.310 33 G C -1.362 173.307 174.900 -0.384 0.000 1.279 33 G CA -0.287 44.268 45.100 -0.908 0.000 0.974 33 G HN 0.336 nan 8.290 nan 0.000 0.484 34 F N -0.234 119.791 119.950 0.125 0.000 2.599 34 F HA 0.443 5.425 4.527 0.759 0.000 0.311 34 F C -0.305 175.552 175.800 0.094 0.000 1.076 34 F CA -0.874 57.183 58.000 0.094 0.000 0.937 34 F CB 2.602 41.622 39.000 0.033 0.000 1.282 34 F HN 0.372 nan 8.300 nan 0.000 0.460 35 L N 3.926 125.308 121.223 0.265 0.000 2.358 35 L HA 0.348 5.143 4.340 0.757 0.000 0.274 35 L C 0.649 177.673 176.870 0.257 0.000 1.136 35 L CA -0.021 54.954 54.840 0.225 0.000 0.970 35 L CB -0.413 41.743 42.059 0.162 0.000 1.314 35 L HN 0.618 nan 8.230 nan 0.000 0.427 36 N N 1.082 119.900 118.700 0.196 0.000 2.270 36 N HA 0.053 5.247 4.740 0.757 0.000 0.198 36 N C -0.672 174.877 175.510 0.066 0.000 1.117 36 N CA -0.210 52.896 53.050 0.093 0.000 0.845 36 N CB 0.275 38.843 38.487 0.135 0.000 0.980 36 N HN 0.444 nan 8.380 nan 0.000 0.486 37 T N 1.503 116.109 114.554 0.085 0.000 2.890 37 T HA 0.576 5.380 4.350 0.757 0.000 0.295 37 T C -1.083 173.691 174.700 0.122 0.000 0.993 37 T CA -0.584 61.531 62.100 0.025 0.000 0.979 37 T CB 0.480 69.387 68.868 0.064 0.000 0.967 37 T HN 0.273 nan 8.240 nan 0.000 0.441 38 F N -0.472 119.543 119.950 0.109 0.000 2.770 38 F HA 0.732 5.713 4.527 0.756 0.000 0.313 38 F C 0.065 175.905 175.800 0.066 0.000 1.154 38 F CA -0.672 57.357 58.000 0.048 0.000 0.923 38 F CB 0.440 39.455 39.000 0.025 0.000 1.301 38 F HN 0.986 nan 8.300 nan 0.000 0.449 39 G N -0.021 108.963 108.800 0.306 0.000 2.846 39 G HA2 0.417 4.832 3.960 0.757 0.000 0.660 39 G HA3 0.417 4.832 3.960 0.757 0.000 0.660 39 G C 0.681 175.628 174.900 0.079 0.000 1.464 39 G CA 0.525 45.739 45.100 0.189 0.000 0.891 39 G HN 3.038 nan 8.290 nan 0.000 0.552 40 G N -1.228 107.603 108.800 0.052 0.000 2.160 40 G HA2 0.372 4.787 3.960 0.757 0.000 0.251 40 G HA3 0.372 4.787 3.960 0.757 0.000 0.251 40 G C 1.857 176.767 174.900 0.016 0.000 1.008 40 G CA 0.902 46.016 45.100 0.022 0.000 0.724 40 G HN 3.193 nan 8.290 nan 0.000 0.514 41 G N -1.880 106.934 108.800 0.023 0.000 2.195 41 G HA2 -0.238 4.176 3.960 0.757 0.000 0.246 41 G HA3 -0.238 4.176 3.960 0.757 0.000 0.246 41 G C 0.308 175.216 174.900 0.015 0.000 0.984 41 G CA 0.980 46.089 45.100 0.015 0.000 0.633 41 G HN 1.111 nan 8.290 nan 0.000 0.525 42 Q N 0.615 120.428 119.800 0.021 0.000 2.299 42 Q HA 0.532 5.326 4.340 0.757 0.000 0.246 42 Q C 0.366 176.376 176.000 0.017 0.000 0.935 42 Q CA 0.271 56.086 55.803 0.019 0.000 0.887 42 Q CB 1.185 29.935 28.738 0.021 0.000 1.223 42 Q HN 0.178 nan 8.270 nan 0.000 0.439 43 T N 2.928 117.484 114.554 0.003 0.000 2.897 43 T HA 0.291 5.096 4.350 0.757 0.000 0.294 43 T C -2.268 172.416 174.700 -0.026 0.000 1.004 43 T CA -1.730 60.353 62.100 -0.028 0.000 1.106 43 T CB 0.545 69.404 68.868 -0.015 0.000 0.949 43 T HN 0.350 nan 8.240 nan 0.000 0.520 44 P HA 0.405 nan 4.420 nan 0.000 0.268 44 P C -1.467 175.855 177.300 0.037 0.000 1.204 44 P CA -0.360 62.700 63.100 -0.067 0.000 0.768 44 P CB 0.654 32.085 31.700 -0.448 0.000 0.842 45 A N 3.427 126.318 122.820 0.119 0.000 2.539 45 A HA 0.684 5.459 4.320 0.757 0.000 0.296 45 A C -1.087 176.593 177.584 0.161 0.000 1.073 45 A CA -0.793 51.320 52.037 0.128 0.000 0.700 45 A CB 1.141 20.195 19.000 0.091 0.000 1.296 45 A HN 0.449 nan 8.150 nan 0.000 0.405 46 L N 1.077 122.394 121.223 0.157 0.000 2.334 46 L HA 0.531 5.325 4.340 0.757 0.000 0.275 46 L C -0.663 176.302 176.870 0.158 0.000 1.036 46 L CA -0.570 54.373 54.840 0.172 0.000 0.807 46 L CB 1.708 43.876 42.059 0.180 0.000 1.231 46 L HN 0.709 nan 8.230 nan 0.000 0.438 47 D N 3.532 124.037 120.400 0.176 0.000 2.408 47 D HA 0.277 5.372 4.640 0.757 0.000 0.261 47 D C -0.208 176.190 176.300 0.164 0.000 1.190 47 D CA -0.295 53.795 54.000 0.150 0.000 0.910 47 D CB 1.003 41.889 40.800 0.143 0.000 1.097 47 D HN 0.471 nan 8.370 nan 0.000 0.522 48 I N -0.171 120.489 120.570 0.150 0.000 3.517 48 I HA 0.285 4.910 4.170 0.757 0.000 0.346 48 I C 0.059 176.201 176.117 0.042 0.000 1.510 48 I CA -0.679 60.707 61.300 0.144 0.000 1.090 48 I CB 0.017 38.188 38.000 0.284 0.000 1.506 48 I HN 0.006 nan 8.210 nan 0.000 0.477 49 S N 1.907 117.592 115.700 -0.025 0.000 3.614 49 S HA -0.200 4.725 4.470 0.757 0.000 0.360 49 S C 1.421 175.934 174.600 -0.145 0.000 1.023 49 S CA 0.953 59.076 58.200 -0.128 0.000 1.114 49 S CB -1.737 61.323 63.200 -0.233 0.000 0.907 49 S HN 1.504 nan 8.310 nan 0.000 0.470 50 G N -0.231 108.549 108.800 -0.033 0.000 2.162 50 G HA2 -0.314 4.101 3.960 0.757 0.000 0.260 50 G HA3 -0.314 4.101 3.960 0.757 0.000 0.260 50 G C -0.091 174.941 174.900 0.221 0.000 0.976 50 G CA 0.405 45.534 45.100 0.048 0.000 0.655 50 G HN 0.784 nan 8.290 nan 0.000 0.533 51 H N 0.511 119.733 119.070 0.253 0.000 2.707 51 H HA 0.444 5.455 4.556 0.759 0.000 0.359 51 H C 0.744 176.204 175.328 0.220 0.000 1.113 51 H CA 0.652 56.831 56.048 0.217 0.000 1.422 51 H CB 1.406 31.291 29.762 0.206 0.000 1.443 51 H HN 0.205 nan 8.280 nan 0.000 0.591 52 S N 3.172 119.066 115.700 0.324 0.000 2.455 52 S HA 0.072 4.996 4.470 0.757 0.000 0.278 52 S C -1.463 173.295 174.600 0.264 0.000 1.216 52 S CA -1.299 57.046 58.200 0.241 0.000 1.055 52 S CB 0.446 63.752 63.200 0.176 0.000 0.939 52 S HN 0.402 nan 8.310 nan 0.000 0.494 53 P HA -0.069 nan 4.420 nan 0.000 0.216 53 P C 1.546 179.082 177.300 0.393 0.000 1.150 53 P CA 0.755 64.125 63.100 0.450 0.000 0.837 53 P CB 0.104 32.026 31.700 0.370 0.000 0.786 54 S N -1.098 114.741 115.700 0.232 0.000 2.406 54 S HA -0.039 4.885 4.470 0.757 0.000 0.228 54 S C 2.078 176.742 174.600 0.106 0.000 1.020 54 S CA 1.327 59.621 58.200 0.157 0.000 0.965 54 S CB -1.283 61.975 63.200 0.098 0.000 0.798 54 S HN 0.198 nan 8.310 nan 0.000 0.488 55 G N 0.884 109.744 108.800 0.101 0.000 2.509 55 G HA2 -0.031 4.383 3.960 0.757 0.000 0.218 55 G HA3 -0.031 4.383 3.960 0.757 0.000 0.218 55 G C 1.193 176.088 174.900 -0.009 0.000 1.124 55 G CA 0.321 45.450 45.100 0.049 0.000 0.776 55 G HN 0.518 nan 8.290 nan 0.000 0.547 56 L N -0.013 121.196 121.223 -0.023 0.000 2.478 56 L HA 0.098 4.892 4.340 0.757 0.000 0.223 56 L C 2.495 179.245 176.870 -0.200 0.000 1.140 56 L CA 0.433 55.160 54.840 -0.189 0.000 0.842 56 L CB -0.133 41.708 42.059 -0.363 0.000 0.953 56 L HN 0.340 nan 8.230 nan 0.000 0.452 57 E N 1.310 121.463 120.200 -0.079 0.000 2.049 57 E HA -0.238 4.566 4.350 0.757 0.000 0.198 57 E C -0.631 175.928 176.600 -0.069 0.000 1.007 57 E CA 1.753 58.123 56.400 -0.050 0.000 0.809 57 E CB -0.519 29.186 29.700 0.008 0.000 0.749 57 E HN 0.312 nan 8.360 nan 0.000 0.450 58 P HA -0.106 nan 4.420 nan 0.000 0.219 58 P C 0.909 178.170 177.300 -0.065 0.000 1.150 58 P CA 1.239 64.307 63.100 -0.053 0.000 0.814 58 P CB -0.015 31.654 31.700 -0.051 0.000 0.787 59 Q N -0.600 119.127 119.800 -0.123 0.000 2.083 59 Q HA -0.063 4.731 4.340 0.757 0.000 0.198 59 Q C 2.188 178.094 176.000 -0.157 0.000 0.969 59 Q CA 1.111 56.819 55.803 -0.158 0.000 0.838 59 Q CB -0.615 27.962 28.738 -0.269 0.000 0.900 59 Q HN 0.299 nan 8.270 nan 0.000 0.436 60 I N 0.972 121.419 120.570 -0.206 0.000 2.226 60 I HA -0.274 4.350 4.170 0.757 0.000 0.245 60 I C 2.200 178.251 176.117 -0.110 0.000 1.100 60 I CA 1.259 62.440 61.300 -0.198 0.000 1.374 60 I CB -0.121 37.746 38.000 -0.221 0.000 1.057 60 I HN 0.112 nan 8.210 nan 0.000 0.413 61 K N -0.445 119.913 120.400 -0.070 0.000 2.057 61 K HA -0.222 4.553 4.320 0.757 0.000 0.206 61 K C 2.253 178.835 176.600 -0.030 0.000 1.050 61 K CA 1.167 57.430 56.287 -0.040 0.000 0.935 61 K CB -0.323 32.164 32.500 -0.022 0.000 0.715 61 K HN 0.424 nan 8.250 nan 0.000 0.439 62 H N 0.290 119.302 119.070 -0.095 0.000 2.357 62 H HA -0.115 4.892 4.556 0.751 0.000 0.301 62 H C 1.879 177.153 175.328 -0.090 0.000 1.082 62 H CA 1.513 57.510 56.048 -0.086 0.000 1.342 62 H CB -0.066 29.640 29.762 -0.093 0.000 1.389 62 H HN 0.213 nan 8.280 nan 0.000 0.511 63 c N 1.084 119.607 118.600 -0.127 0.000 2.413 63 c HA -0.134 4.890 4.570 0.757 0.000 0.276 63 c C 2.910 176.892 174.090 -0.181 0.000 1.248 63 c CA 1.233 57.459 56.329 -0.171 0.000 1.742 63 c CB -0.881 41.541 42.510 -0.146 0.000 2.017 63 c HN 0.666 nan 8.230 nan 0.000 0.481 64 Q N 0.661 120.378 119.800 -0.138 0.000 2.167 64 Q HA -0.137 4.658 4.340 0.757 0.000 0.202 64 Q C 2.336 178.266 176.000 -0.116 0.000 0.970 64 Q CA 1.808 57.547 55.803 -0.107 0.000 0.855 64 Q CB -0.204 28.493 28.738 -0.068 0.000 0.911 64 Q HN 0.856 nan 8.270 nan 0.000 0.438 65 S N 0.314 115.925 115.700 -0.148 0.000 2.474 65 S HA -0.064 4.860 4.470 0.757 0.000 0.235 65 S C 1.446 175.945 174.600 -0.167 0.000 0.997 65 S CA 0.726 58.843 58.200 -0.139 0.000 0.949 65 S CB 0.061 63.180 63.200 -0.135 0.000 0.766 65 S HN 0.158 nan 8.310 nan 0.000 0.517 66 K N 1.127 121.392 120.400 -0.225 0.000 2.493 66 K HA 0.248 5.022 4.320 0.757 0.000 0.207 66 K C -0.315 176.210 176.600 -0.124 0.000 1.033 66 K CA -0.175 55.999 56.287 -0.188 0.000 1.161 66 K CB -0.013 32.335 32.500 -0.255 0.000 0.873 66 K HN 0.282 nan 8.250 nan 0.000 0.491 67 N N 0.350 118.985 118.700 -0.110 0.000 2.741 67 N HA -0.150 5.044 4.740 0.757 0.000 0.250 67 N C -0.903 174.541 175.510 -0.111 0.000 1.115 67 N CA 0.632 53.627 53.050 -0.091 0.000 0.724 67 N CB -1.309 37.136 38.487 -0.070 0.000 1.090 67 N HN -0.047 nan 8.380 nan 0.000 0.558 68 V N 0.821 120.663 119.914 -0.119 0.000 2.394 68 V HA 0.228 4.803 4.120 0.757 0.000 0.282 68 V C 0.712 176.729 176.094 -0.129 0.000 1.031 68 V CA -0.594 61.630 62.300 -0.127 0.000 0.881 68 V CB 1.986 33.754 31.823 -0.092 0.000 0.982 68 V HN 0.015 nan 8.190 nan 0.000 0.451 69 K N 3.178 123.474 120.400 -0.174 0.000 2.276 69 K HA 0.516 5.290 4.320 0.757 0.000 0.283 69 K C -0.799 175.788 176.600 -0.021 0.000 1.044 69 K CA -0.216 56.018 56.287 -0.089 0.000 0.944 69 K CB 1.409 33.846 32.500 -0.105 0.000 1.012 69 K HN 0.499 nan 8.250 nan 0.000 0.472 70 V N 5.523 125.434 119.914 -0.005 0.000 2.370 70 V HA 0.307 4.881 4.120 0.757 0.000 0.283 70 V C -0.631 175.488 176.094 0.042 0.000 1.023 70 V CA -0.886 61.399 62.300 -0.025 0.000 0.857 70 V CB 0.956 32.725 31.823 -0.091 0.000 0.985 70 V HN 0.508 nan 8.190 nan 0.000 0.443 71 L N 4.979 126.229 121.223 0.045 0.000 2.333 71 L HA 0.651 5.446 4.340 0.757 0.000 0.269 71 L C -0.511 176.389 176.870 0.050 0.000 1.010 71 L CA -0.524 54.369 54.840 0.088 0.000 0.818 71 L CB 1.769 43.914 42.059 0.143 0.000 1.306 71 L HN 0.571 nan 8.230 nan 0.000 0.430 72 L N 0.862 122.120 121.223 0.057 0.000 2.296 72 L HA 0.644 5.439 4.340 0.757 0.000 0.286 72 L C -0.165 176.737 176.870 0.053 0.000 1.023 72 L CA 0.268 55.114 54.840 0.011 0.000 0.812 72 L CB 1.670 43.626 42.059 -0.173 0.000 1.223 72 L HN 0.566 nan 8.230 nan 0.000 0.421 73 S N 5.539 121.291 115.700 0.086 0.000 2.442 73 S HA 0.648 5.572 4.470 0.757 0.000 0.297 73 S C -0.272 174.459 174.600 0.219 0.000 1.131 73 S CA -0.804 57.531 58.200 0.225 0.000 1.092 73 S CB 0.229 63.661 63.200 0.387 0.000 0.998 73 S HN 0.581 nan 8.310 nan 0.000 0.478 74 I N 2.493 123.151 120.570 0.146 0.000 2.488 74 I HA 0.886 5.510 4.170 0.757 0.000 0.299 74 I C 0.957 177.085 176.117 0.018 0.000 0.984 74 I CA -0.131 61.209 61.300 0.065 0.000 1.250 74 I CB 0.939 38.834 38.000 -0.175 0.000 1.389 74 I HN 0.851 nan 8.210 nan 0.000 0.488 75 G N 3.515 112.236 108.800 -0.131 0.000 2.650 75 G HA2 0.291 4.705 3.960 0.757 0.000 0.264 75 G HA3 0.291 4.705 3.960 0.757 0.000 0.264 75 G C 0.375 174.817 174.900 -0.762 0.000 1.263 75 G CA -0.027 44.408 45.100 -1.107 0.000 0.960 75 G HN 2.511 nan 8.290 nan 0.000 0.548 76 G N -1.725 106.722 108.800 -0.589 0.000 2.408 76 G HA2 0.410 4.824 3.960 0.757 0.000 0.682 76 G HA3 0.410 4.824 3.960 0.757 0.000 0.682 76 G C -1.601 173.046 174.900 -0.423 0.000 1.303 76 G CA 0.492 44.973 45.100 -1.032 0.000 0.966 76 G HN 1.012 nan 8.290 nan 0.000 0.560 77 P HA 0.061 nan 4.420 nan 0.000 0.217 77 P C 0.619 177.914 177.300 -0.008 0.000 1.150 77 P CA 1.981 64.973 63.100 -0.179 0.000 0.832 77 P CB -0.041 31.527 31.700 -0.219 0.000 0.787 78 K N -2.532 117.867 120.400 -0.002 0.000 2.512 78 K HA 0.756 5.531 4.320 0.757 0.000 0.263 78 K C -0.667 176.031 176.600 0.164 0.000 0.966 78 K CA -0.979 55.357 56.287 0.081 0.000 0.851 78 K CB 1.992 34.505 32.500 0.021 0.000 1.395 78 K HN 0.036 nan 8.250 nan 0.000 0.440 79 G N 1.054 109.938 108.800 0.139 0.000 2.329 79 G HA2 0.149 4.563 3.960 0.757 0.000 0.308 79 G HA3 0.149 4.563 3.960 0.757 0.000 0.308 79 G C -3.053 171.862 174.900 0.026 0.000 1.587 79 G CA -0.994 44.202 45.100 0.161 0.000 0.978 79 G HN 0.404 nan 8.290 nan 0.000 0.685 80 P HA 0.244 nan 4.420 nan 0.000 0.220 80 P C -0.533 176.690 177.300 -0.128 0.000 1.793 80 P CA -0.171 62.869 63.100 -0.099 0.000 0.917 80 P CB -0.925 30.738 31.700 -0.062 0.000 1.755 81 Y N -0.725 119.453 120.300 -0.205 0.000 2.361 81 Y HA 0.736 5.741 4.550 0.758 0.000 0.332 81 Y C 0.057 175.803 175.900 -0.258 0.000 1.101 81 Y CA -1.417 56.316 58.100 -0.612 0.000 1.137 81 Y CB 1.231 38.909 38.460 -1.303 0.000 1.207 81 Y HN 0.102 nan 8.280 nan 0.000 0.463 82 S N 3.419 119.074 115.700 -0.076 0.000 2.543 82 S HA 0.543 5.468 4.470 0.757 0.000 0.274 82 S C -1.662 173.076 174.600 0.231 0.000 1.149 82 S CA -1.033 57.247 58.200 0.133 0.000 0.866 82 S CB 1.227 64.455 63.200 0.046 0.000 1.111 82 S HN 0.881 nan 8.310 nan 0.000 0.457 83 L N 2.403 123.687 121.223 0.101 0.000 2.732 83 L HA 0.386 5.180 4.340 0.757 0.000 0.246 83 L C -0.030 176.786 176.870 -0.090 0.000 1.407 83 L CA -0.329 54.480 54.840 -0.052 0.000 0.861 83 L CB 0.616 42.432 42.059 -0.406 0.000 1.161 83 L HN 0.803 nan 8.230 nan 0.000 0.510 84 D N -0.099 120.293 120.400 -0.013 0.000 2.183 84 D HA -0.045 5.049 4.640 0.757 0.000 0.203 84 D C 1.185 177.475 176.300 -0.016 0.000 0.969 84 D CA 0.771 54.764 54.000 -0.011 0.000 0.842 84 D CB 0.581 41.385 40.800 0.007 0.000 0.957 84 D HN 0.460 nan 8.370 nan 0.000 0.484 85 S N -0.785 114.907 115.700 -0.013 0.000 2.664 85 S HA 0.398 5.323 4.470 0.757 0.000 0.304 85 S C 0.932 175.522 174.600 -0.017 0.000 1.099 85 S CA -0.824 57.370 58.200 -0.010 0.000 1.003 85 S CB 2.735 65.935 63.200 0.000 0.000 1.092 85 S HN -0.141 nan 8.310 nan 0.000 0.525 86 R N 0.534 121.027 120.500 -0.011 0.000 2.115 86 R HA -0.034 4.761 4.340 0.757 0.000 0.230 86 R C 2.388 178.685 176.300 -0.004 0.000 1.111 86 R CA 1.351 57.445 56.100 -0.011 0.000 0.976 86 R CB -0.654 29.642 30.300 -0.006 0.000 0.870 86 R HN 0.693 nan 8.270 nan 0.000 0.445 87 S N 0.520 116.221 115.700 0.003 0.000 2.402 87 S HA -0.124 4.801 4.470 0.757 0.000 0.229 87 S C 1.240 175.849 174.600 0.015 0.000 1.021 87 S CA 1.212 59.419 58.200 0.012 0.000 0.974 87 S CB -0.108 63.101 63.200 0.015 0.000 0.800 87 S HN 0.231 nan 8.310 nan 0.000 0.484 88 D N 1.358 121.764 120.400 0.009 0.000 2.117 88 D HA -0.004 5.090 4.640 0.757 0.000 0.197 88 D C 2.151 178.446 176.300 -0.008 0.000 0.987 88 D CA 1.234 55.243 54.000 0.014 0.000 0.829 88 D CB -0.489 40.326 40.800 0.026 0.000 0.961 88 D HN 0.452 nan 8.370 nan 0.000 0.460 89 A N 0.996 123.799 122.820 -0.028 0.000 1.902 89 A HA -0.228 4.547 4.320 0.757 0.000 0.217 89 A C 2.026 179.610 177.584 -0.000 0.000 1.181 89 A CA 1.942 53.955 52.037 -0.040 0.000 0.623 89 A CB -0.736 18.238 19.000 -0.044 0.000 0.818 89 A HN 0.253 nan 8.150 nan 0.000 0.443 90 N N 0.117 118.826 118.700 0.015 0.000 2.142 90 N HA -0.147 5.047 4.740 0.757 0.000 0.186 90 N C 1.147 176.707 175.510 0.082 0.000 1.023 90 N CA 1.863 54.940 53.050 0.044 0.000 0.852 90 N CB -0.283 38.226 38.487 0.037 0.000 0.998 90 N HN 0.377 nan 8.380 nan 0.000 0.424 91 D N -0.061 120.377 120.400 0.064 0.000 2.097 91 D HA -0.129 4.965 4.640 0.757 0.000 0.195 91 D C 1.865 178.232 176.300 0.110 0.000 0.989 91 D CA 0.660 54.709 54.000 0.081 0.000 0.827 91 D CB -0.415 40.412 40.800 0.046 0.000 0.966 91 D HN 0.268 nan 8.370 nan 0.000 0.456 92 L N 0.688 121.945 121.223 0.057 0.000 2.141 92 L HA 0.018 4.812 4.340 0.757 0.000 0.209 92 L C 2.072 179.036 176.870 0.157 0.000 1.094 92 L CA 1.333 56.203 54.840 0.051 0.000 0.763 92 L CB -0.613 41.356 42.059 -0.150 0.000 0.908 92 L HN -0.050 nan 8.230 nan 0.000 0.437 93 A N -1.279 121.631 122.820 0.149 0.000 1.898 93 A HA -0.132 4.643 4.320 0.757 0.000 0.216 93 A C 2.256 180.080 177.584 0.399 0.000 1.181 93 A CA 1.910 54.092 52.037 0.241 0.000 0.620 93 A CB -1.005 18.091 19.000 0.161 0.000 0.819 93 A HN 0.258 nan 8.150 nan 0.000 0.442 94 V N -1.371 118.754 119.914 0.351 0.000 2.427 94 V HA -0.252 4.322 4.120 0.757 0.000 0.248 94 V C 2.358 178.621 176.094 0.282 0.000 1.051 94 V CA 2.016 64.519 62.300 0.339 0.000 1.048 94 V CB -0.925 31.052 31.823 0.257 0.000 0.666 94 V HN 0.751 nan 8.190 nan 0.000 0.456 95 Y N 0.274 120.659 120.300 0.142 0.000 2.242 95 Y HA -0.153 4.851 4.550 0.757 0.000 0.291 95 Y C 2.142 178.133 175.900 0.151 0.000 1.137 95 Y CA 1.562 59.724 58.100 0.104 0.000 1.181 95 Y CB -0.129 38.384 38.460 0.090 0.000 0.989 95 Y HN 0.148 nan 8.280 nan 0.000 0.527 96 L N -1.217 120.157 121.223 0.253 0.000 2.093 96 L HA -0.164 4.630 4.340 0.757 0.000 0.208 96 L C 2.224 179.204 176.870 0.184 0.000 1.085 96 L CA 1.057 56.048 54.840 0.252 0.000 0.755 96 L CB -0.650 41.541 42.059 0.220 0.000 0.904 96 L HN 0.267 nan 8.230 nan 0.000 0.435 97 F N 1.192 121.124 119.950 -0.030 0.000 2.113 97 F HA -0.186 4.795 4.527 0.757 0.000 0.297 97 F C 2.234 177.906 175.800 -0.213 0.000 1.103 97 F CA 1.661 59.558 58.000 -0.172 0.000 1.248 97 F CB -0.493 38.296 39.000 -0.351 0.000 0.999 97 F HN 0.109 nan 8.300 nan 0.000 0.475 98 N N -0.260 118.290 118.700 -0.249 0.000 2.106 98 N HA -0.183 5.011 4.740 0.757 0.000 0.188 98 N C 1.267 176.535 175.510 -0.403 0.000 1.029 98 N CA 1.160 53.995 53.050 -0.358 0.000 0.848 98 N CB -0.240 38.121 38.487 -0.211 0.000 1.007 98 N HN 0.301 nan 8.380 nan 0.000 0.423 99 N N -0.459 117.932 118.700 -0.515 0.000 2.422 99 N HA 0.030 5.224 4.740 0.757 0.000 0.181 99 N C 0.354 175.282 175.510 -0.970 0.000 1.080 99 N CA 0.794 53.357 53.050 -0.811 0.000 0.893 99 N CB 0.302 38.062 38.487 -1.212 0.000 0.973 99 N HN 0.221 nan 8.380 nan 0.000 0.456 100 F N -0.812 118.982 119.950 -0.259 0.000 2.671 100 F HA 0.307 5.288 4.527 0.757 0.000 0.303 100 F C 1.694 177.412 175.800 -0.136 0.000 0.935 100 F CA -0.117 57.793 58.000 -0.151 0.000 1.136 100 F CB 0.155 39.084 39.000 -0.119 0.000 0.929 100 F HN -0.179 nan 8.300 nan 0.000 0.659 101 L N 0.151 121.350 121.223 -0.041 0.000 2.554 101 L HA 0.266 5.061 4.340 0.757 0.000 0.225 101 L C -0.048 176.705 176.870 -0.195 0.000 1.104 101 L CA 0.447 55.214 54.840 -0.122 0.000 0.866 101 L CB 0.171 42.083 42.059 -0.245 0.000 1.047 101 L HN -0.028 nan 8.230 nan 0.000 0.468 102 L N -0.780 120.242 121.223 -0.336 0.000 2.319 102 L HA 0.519 5.313 4.340 0.757 0.000 0.267 102 L C -2.382 174.356 176.870 -0.220 0.000 1.011 102 L CA -1.992 52.640 54.840 -0.347 0.000 0.818 102 L CB 1.718 43.423 42.059 -0.590 0.000 1.316 102 L HN -0.299 nan 8.230 nan 0.000 0.432 103 P HA 0.202 nan 4.420 nan 0.000 0.274 103 P C -2.538 174.680 177.300 -0.136 0.000 1.237 103 P CA -1.119 61.912 63.100 -0.114 0.000 0.793 103 P CB -0.086 31.568 31.700 -0.076 0.000 0.977 104 P HA 0.045 nan 4.420 nan 0.000 0.271 104 P C 0.707 177.957 177.300 -0.083 0.000 1.218 104 P CA 0.177 63.202 63.100 -0.125 0.000 0.780 104 P CB 0.752 32.375 31.700 -0.129 0.000 0.901 105 G N 1.505 110.272 108.800 -0.054 0.000 2.439 105 G HA2 -0.165 4.249 3.960 0.757 0.000 0.212 105 G HA3 -0.165 4.249 3.960 0.757 0.000 0.212 105 G C 1.168 176.103 174.900 0.059 0.000 1.199 105 G CA 1.094 46.193 45.100 -0.001 0.000 0.807 105 G HN 0.763 nan 8.290 nan 0.000 0.537 106 H N -0.828 118.206 119.070 -0.059 0.000 2.824 106 H HA 0.310 5.320 4.556 0.758 0.000 0.238 106 H C 1.047 176.346 175.328 -0.049 0.000 0.931 106 H CA 0.598 56.619 56.048 -0.046 0.000 1.090 106 H CB -0.185 29.554 29.762 -0.038 0.000 1.433 106 H HN 0.248 nan 8.280 nan 0.000 0.437 107 S N 1.301 116.542 115.700 -0.766 0.000 2.525 107 S HA -0.088 4.836 4.470 0.757 0.000 0.285 107 S C 0.942 175.217 174.600 -0.542 0.000 1.283 107 S CA 0.078 57.629 58.200 -1.083 0.000 1.072 107 S CB 1.351 64.316 63.200 -0.391 0.000 0.867 107 S HN 0.682 nan 8.310 nan 0.000 0.492 108 E N 2.009 121.914 120.200 -0.492 0.000 2.481 108 E HA -0.156 4.648 4.350 0.757 0.000 0.195 108 E C 1.366 177.885 176.600 -0.135 0.000 1.047 108 E CA 0.272 56.547 56.400 -0.209 0.000 0.867 108 E CB -0.084 29.547 29.700 -0.116 0.000 0.858 108 E HN 0.723 nan 8.360 nan 0.000 0.513 109 N N 1.648 120.261 118.700 -0.145 0.000 2.270 109 N HA -0.111 5.083 4.740 0.757 0.000 0.181 109 N C -0.040 175.380 175.510 -0.149 0.000 1.016 109 N CA 0.524 53.516 53.050 -0.098 0.000 0.870 109 N CB -0.004 38.444 38.487 -0.065 0.000 0.979 109 N HN 0.110 nan 8.380 nan 0.000 0.431 110 R N 1.089 121.459 120.500 -0.217 0.000 2.370 110 R HA 0.117 4.911 4.340 0.757 0.000 0.309 110 R C -1.681 174.473 176.300 -0.243 0.000 1.059 110 R CA -1.230 54.679 56.100 -0.318 0.000 0.981 110 R CB 0.031 30.126 30.300 -0.341 0.000 0.972 110 R HN 0.191 nan 8.270 nan 0.000 0.437 111 P HA -0.171 nan 4.420 nan 0.000 0.216 111 P C 0.236 177.532 177.300 -0.007 0.000 1.154 111 P CA 1.434 64.414 63.100 -0.201 0.000 0.865 111 P CB 0.094 31.606 31.700 -0.314 0.000 0.789 112 F N -1.268 118.677 119.950 -0.008 0.000 2.645 112 F HA 0.412 5.396 4.527 0.761 0.000 0.300 112 F C 1.905 177.686 175.800 -0.032 0.000 1.115 112 F CA -0.072 57.946 58.000 0.029 0.000 1.355 112 F CB -0.879 38.182 39.000 0.101 0.000 1.026 112 F HN 0.022 nan 8.300 nan 0.000 0.536 113 G N 1.498 110.346 108.800 0.080 0.000 2.561 113 G HA2 -0.386 4.028 3.960 0.757 0.000 0.289 113 G HA3 -0.386 4.028 3.960 0.757 0.000 0.289 113 G C 0.884 175.765 174.900 -0.031 0.000 1.169 113 G CA 0.453 45.556 45.100 0.004 0.000 0.980 113 G HN 0.265 nan 8.290 nan 0.000 0.550 114 N N 2.270 120.957 118.700 -0.023 0.000 2.314 114 N HA 0.497 5.692 4.740 0.757 0.000 0.200 114 N C 0.781 176.281 175.510 -0.015 0.000 1.135 114 N CA 0.919 53.945 53.050 -0.039 0.000 0.835 114 N CB 0.260 38.721 38.487 -0.042 0.000 0.989 114 N HN 0.964 nan 8.380 nan 0.000 0.478 115 A N 0.213 123.048 122.820 0.025 0.000 2.425 115 A HA 0.409 5.183 4.320 0.757 0.000 0.249 115 A C 0.028 177.646 177.584 0.056 0.000 1.084 115 A CA -0.203 51.859 52.037 0.041 0.000 0.781 115 A CB 0.547 19.586 19.000 0.064 0.000 1.019 115 A HN 0.018 nan 8.150 nan 0.000 0.490 116 V N 4.292 124.230 119.914 0.040 0.000 2.378 116 V HA 0.242 4.816 4.120 0.757 0.000 0.288 116 V C -0.266 175.876 176.094 0.080 0.000 1.016 116 V CA -0.580 61.748 62.300 0.046 0.000 0.840 116 V CB 0.899 32.730 31.823 0.015 0.000 0.994 116 V HN 0.763 nan 8.190 nan 0.000 0.431 117 L N 3.607 124.908 121.223 0.131 0.000 2.464 117 L HA 0.318 5.112 4.340 0.757 0.000 0.264 117 L C 1.407 178.354 176.870 0.129 0.000 1.199 117 L CA 0.598 55.517 54.840 0.132 0.000 0.818 117 L CB 0.355 42.523 42.059 0.182 0.000 1.102 117 L HN 0.579 nan 8.230 nan 0.000 0.473 118 D N 0.616 121.097 120.400 0.135 0.000 2.339 118 D HA 0.243 5.338 4.640 0.757 0.000 0.217 118 D C 0.659 177.120 176.300 0.269 0.000 1.050 118 D CA 0.693 54.804 54.000 0.185 0.000 0.856 118 D CB 0.917 41.804 40.800 0.146 0.000 0.922 118 D HN 0.648 nan 8.370 nan 0.000 0.518 119 G N 0.169 109.110 108.800 0.235 0.000 2.315 119 G HA2 0.313 4.728 3.960 0.757 0.000 0.294 119 G HA3 0.313 4.728 3.960 0.757 0.000 0.294 119 G C -1.914 173.112 174.900 0.210 0.000 1.300 119 G CA -0.753 44.523 45.100 0.295 0.000 0.843 119 G HN -0.059 nan 8.290 nan 0.000 0.527 120 I N 0.858 121.597 120.570 0.282 0.000 2.465 120 I HA 0.438 5.062 4.170 0.757 0.000 0.291 120 I C -1.175 175.172 176.117 0.384 0.000 1.014 120 I CA -0.634 60.830 61.300 0.273 0.000 1.093 120 I CB 1.654 39.846 38.000 0.320 0.000 1.267 120 I HN 0.628 nan 8.210 nan 0.000 0.431 121 D N 5.095 125.702 120.400 0.345 0.000 2.303 121 D HA 0.427 5.521 4.640 0.757 0.000 0.236 121 D C -1.138 175.445 176.300 0.471 0.000 1.068 121 D CA -0.209 54.038 54.000 0.412 0.000 0.830 121 D CB 0.880 41.921 40.800 0.401 0.000 1.109 121 D HN 0.070 nan 8.370 nan 0.000 0.496 122 F N 3.449 123.464 119.950 0.109 0.000 2.368 122 F HA 0.194 5.174 4.527 0.756 0.000 0.362 122 F C 0.670 176.483 175.800 0.023 0.000 1.137 122 F CA -0.382 57.646 58.000 0.047 0.000 1.161 122 F CB 0.694 39.690 39.000 -0.007 0.000 1.265 122 F HN 0.524 nan 8.300 nan 0.000 0.530 123 H N 5.472 124.612 119.070 0.115 0.000 2.412 123 H HA 0.278 5.288 4.556 0.756 0.000 0.239 123 H C -0.500 174.762 175.328 -0.110 0.000 1.388 123 H CA -0.376 55.711 56.048 0.065 0.000 1.148 123 H CB 0.075 29.977 29.762 0.232 0.000 1.637 123 H HN 0.199 nan 8.280 nan 0.000 0.542 124 I N 2.009 122.531 120.570 -0.081 0.000 2.363 124 I HA 0.048 4.672 4.170 0.757 0.000 0.292 124 I C 1.153 177.227 176.117 -0.071 0.000 1.075 124 I CA 0.305 61.529 61.300 -0.127 0.000 1.333 124 I CB 0.717 38.469 38.000 -0.414 0.000 1.415 124 I HN 0.424 nan 8.210 nan 0.000 0.502 125 E N 4.502 124.714 120.200 0.020 0.000 2.498 125 E HA 0.058 4.862 4.350 0.757 0.000 0.203 125 E C -0.544 176.083 176.600 0.044 0.000 1.013 125 E CA 0.076 56.477 56.400 0.002 0.000 0.927 125 E CB 0.564 30.284 29.700 0.033 0.000 1.012 125 E HN 0.811 nan 8.360 nan 0.000 0.482 126 H N -3.627 115.479 119.070 0.059 0.000 3.037 126 H HA 0.571 5.581 4.556 0.757 0.000 0.355 126 H C 0.488 175.837 175.328 0.035 0.000 1.263 126 H CA -0.291 55.746 56.048 -0.019 0.000 1.129 126 H CB 1.272 30.957 29.762 -0.129 0.000 1.861 126 H HN -0.002 nan 8.280 nan 0.000 0.546 127 G N -0.386 108.558 108.800 0.240 0.000 2.211 127 G HA2 0.319 4.734 3.960 0.757 0.000 0.201 127 G HA3 0.319 4.734 3.960 0.757 0.000 0.201 127 G C 0.954 175.979 174.900 0.208 0.000 0.997 127 G CA 0.564 45.805 45.100 0.235 0.000 0.652 127 G HN 2.155 nan 8.290 nan 0.000 0.500 128 G N -0.154 108.750 108.800 0.173 0.000 2.750 128 G HA2 0.078 4.492 3.960 0.757 0.000 0.228 128 G HA3 0.078 4.492 3.960 0.757 0.000 0.228 128 G C -0.899 174.142 174.900 0.234 0.000 1.367 128 G CA 0.416 45.605 45.100 0.149 0.000 0.871 128 G HN 0.624 nan 8.290 nan 0.000 0.560 129 P HA 0.040 nan 4.420 nan 0.000 0.217 129 P C 1.699 179.187 177.300 0.314 0.000 1.151 129 P CA 1.977 65.231 63.100 0.257 0.000 0.828 129 P CB -0.174 31.614 31.700 0.146 0.000 0.788 130 S N -1.343 114.461 115.700 0.174 0.000 4.054 130 S HA -0.250 4.674 4.470 0.757 0.000 0.618 130 S C 0.840 175.452 174.600 0.019 0.000 2.026 130 S CA 1.363 59.602 58.200 0.066 0.000 4.205 130 S CB -1.816 61.376 63.200 -0.013 0.000 0.233 130 S HN 0.216 nan 8.310 nan 0.000 0.612 131 Q N 0.054 119.790 119.800 -0.106 0.000 2.189 131 Q HA 0.322 5.116 4.340 0.757 0.000 0.221 131 Q C 0.802 176.757 176.000 -0.075 0.000 0.848 131 Q CA 0.140 55.892 55.803 -0.086 0.000 1.007 131 Q CB -0.064 28.614 28.738 -0.099 0.000 1.116 131 Q HN 0.718 nan 8.270 nan 0.000 0.481 132 Y N 0.920 121.305 120.300 0.141 0.000 2.421 132 Y HA -0.207 4.797 4.550 0.758 0.000 0.292 132 Y C 2.539 178.566 175.900 0.212 0.000 1.136 132 Y CA 1.320 59.553 58.100 0.221 0.000 1.255 132 Y CB 0.090 38.724 38.460 0.289 0.000 0.991 132 Y HN 0.224 nan 8.280 nan 0.000 0.552 133 Q N 0.304 120.246 119.800 0.236 0.000 2.046 133 Q HA -0.151 4.643 4.340 0.757 0.000 0.200 133 Q C 2.100 178.139 176.000 0.066 0.000 0.975 133 Q CA 1.466 57.340 55.803 0.118 0.000 0.836 133 Q CB -0.601 28.178 28.738 0.069 0.000 0.896 133 Q HN 0.436 nan 8.270 nan 0.000 0.428 134 L N -0.027 121.226 121.223 0.050 0.000 2.046 134 L HA -0.074 4.720 4.340 0.757 0.000 0.208 134 L C 2.093 178.976 176.870 0.020 0.000 1.077 134 L CA 1.663 56.509 54.840 0.010 0.000 0.747 134 L CB -0.925 41.131 42.059 -0.006 0.000 0.896 134 L HN 0.490 nan 8.230 nan 0.000 0.432 135 L N 0.044 121.313 121.223 0.077 0.000 1.989 135 L HA -0.131 4.663 4.340 0.757 0.000 0.211 135 L C 2.507 179.480 176.870 0.172 0.000 1.071 135 L CA 2.252 57.162 54.840 0.116 0.000 0.749 135 L CB -1.140 41.017 42.059 0.164 0.000 0.890 135 L HN 0.263 nan 8.230 nan 0.000 0.431 136 A N -0.483 122.482 122.820 0.241 0.000 1.978 136 A HA -0.226 4.548 4.320 0.757 0.000 0.220 136 A C 2.064 179.614 177.584 -0.056 0.000 1.170 136 A CA 1.874 53.965 52.037 0.091 0.000 0.636 136 A CB -0.854 18.054 19.000 -0.153 0.000 0.810 136 A HN 0.640 nan 8.150 nan 0.000 0.448 137 N N 0.142 118.801 118.700 -0.069 0.000 2.120 137 N HA -0.090 5.104 4.740 0.757 0.000 0.188 137 N C 1.560 176.958 175.510 -0.187 0.000 1.024 137 N CA 1.607 54.584 53.050 -0.121 0.000 0.852 137 N CB -0.436 37.993 38.487 -0.097 0.000 1.003 137 N HN 0.597 nan 8.380 nan 0.000 0.424 138 I N 0.500 120.941 120.570 -0.216 0.000 2.353 138 I HA -0.152 4.472 4.170 0.757 0.000 0.248 138 I C 1.985 177.701 176.117 -0.667 0.000 1.119 138 I CA 0.604 61.626 61.300 -0.463 0.000 1.417 138 I CB -0.147 37.625 38.000 -0.379 0.000 1.078 138 I HN 0.029 nan 8.210 nan 0.000 0.421 139 L N -0.234 120.853 121.223 -0.226 0.000 2.093 139 L HA -0.190 4.604 4.340 0.757 0.000 0.208 139 L C 2.724 179.655 176.870 0.102 0.000 1.085 139 L CA 1.310 56.201 54.840 0.085 0.000 0.755 139 L CB -0.532 41.722 42.059 0.325 0.000 0.904 139 L HN 0.242 nan 8.230 nan 0.000 0.435 140 S N -1.047 114.616 115.700 -0.062 0.000 2.402 140 S HA -0.203 4.721 4.470 0.757 0.000 0.229 140 S C 2.282 176.792 174.600 -0.151 0.000 1.021 140 S CA 1.650 59.776 58.200 -0.123 0.000 0.974 140 S CB -0.122 62.982 63.200 -0.160 0.000 0.800 140 S HN 0.406 nan 8.310 nan 0.000 0.484 141 S N -0.129 115.433 115.700 -0.230 0.000 2.368 141 S HA -0.027 4.897 4.470 0.757 0.000 0.224 141 S C 1.492 176.025 174.600 -0.112 0.000 1.029 141 S CA 1.217 59.283 58.200 -0.223 0.000 0.988 141 S CB -0.594 62.405 63.200 -0.336 0.000 0.838 141 S HN 0.587 nan 8.310 nan 0.000 0.462 142 F N 1.847 121.721 119.950 -0.127 0.000 2.216 142 F HA 0.161 5.142 4.527 0.757 0.000 0.300 142 F C 2.479 178.281 175.800 0.004 0.000 1.085 142 F CA 0.861 58.745 58.000 -0.195 0.000 1.326 142 F CB -0.887 37.738 39.000 -0.626 0.000 1.027 142 F HN 0.218 nan 8.300 nan 0.000 0.497 143 R N -0.106 120.435 120.500 0.069 0.000 2.115 143 R HA -0.119 4.675 4.340 0.757 0.000 0.230 143 R C 1.716 177.958 176.300 -0.096 0.000 1.111 143 R CA 0.828 56.769 56.100 -0.265 0.000 0.976 143 R CB -0.256 29.667 30.300 -0.628 0.000 0.870 143 R HN 0.154 nan 8.270 nan 0.000 0.445 144 L N 0.044 121.239 121.223 -0.046 0.000 2.554 144 L HA 0.155 4.949 4.340 0.757 0.000 0.226 144 L C 1.577 178.466 176.870 0.032 0.000 1.137 144 L CA 1.050 55.876 54.840 -0.023 0.000 0.863 144 L CB -0.036 41.999 42.059 -0.039 0.000 0.985 144 L HN 0.200 nan 8.230 nan 0.000 0.451 145 A N -1.789 121.084 122.820 0.089 0.000 2.345 145 A HA 0.530 5.305 4.320 0.757 0.000 0.225 145 A C 1.678 179.346 177.584 0.140 0.000 1.243 145 A CA 0.636 52.749 52.037 0.128 0.000 0.875 145 A CB -0.262 18.854 19.000 0.194 0.000 0.929 145 A HN 0.464 nan 8.150 nan 0.000 0.502 146 G N -1.520 107.354 108.800 0.122 0.000 2.316 146 G HA2 -0.187 4.227 3.960 0.757 0.000 0.203 146 G HA3 -0.187 4.227 3.960 0.757 0.000 0.203 146 G C 0.345 175.339 174.900 0.157 0.000 0.999 146 G CA 0.068 45.239 45.100 0.117 0.000 0.649 146 G HN 0.629 nan 8.290 nan 0.000 0.489 147 T N 1.948 116.660 114.554 0.263 0.000 2.738 147 T HA 0.512 5.317 4.350 0.757 0.000 0.294 147 T C -0.251 174.630 174.700 0.302 0.000 0.914 147 T CA 0.061 62.387 62.100 0.377 0.000 1.052 147 T CB 1.817 71.117 68.868 0.720 0.000 0.897 147 T HN 0.269 nan 8.240 nan 0.000 0.522 148 E N 3.734 124.057 120.200 0.205 0.000 2.130 148 E HA 0.525 5.329 4.350 0.757 0.000 0.284 148 E C -0.747 175.982 176.600 0.215 0.000 1.018 148 E CA -0.725 55.722 56.400 0.078 0.000 0.817 148 E CB 0.080 29.815 29.700 0.059 0.000 1.078 148 E HN 0.552 nan 8.360 nan 0.000 0.396 149 F N 1.575 121.608 119.950 0.139 0.000 2.711 149 F HA 0.867 5.848 4.527 0.756 0.000 0.313 149 F C -1.001 174.883 175.800 0.140 0.000 1.141 149 F CA -1.523 56.566 58.000 0.149 0.000 0.941 149 F CB 0.685 39.795 39.000 0.185 0.000 1.349 149 F HN 0.305 nan 8.300 nan 0.000 0.464 150 A N 1.539 124.597 122.820 0.396 0.000 2.325 150 A HA 0.847 5.621 4.320 0.757 0.000 0.333 150 A C -1.408 176.387 177.584 0.351 0.000 1.155 150 A CA -0.846 51.349 52.037 0.262 0.000 0.814 150 A CB 1.121 20.262 19.000 0.236 0.000 1.206 150 A HN 0.811 nan 8.150 nan 0.000 0.482 151 L N 1.944 123.304 121.223 0.229 0.000 2.333 151 L HA 0.611 5.405 4.340 0.757 0.000 0.280 151 L C 0.266 177.284 176.870 0.248 0.000 1.004 151 L CA -0.386 54.621 54.840 0.278 0.000 0.820 151 L CB 2.188 44.334 42.059 0.146 0.000 1.247 151 L HN 0.968 nan 8.230 nan 0.000 0.416 152 T N 0.066 114.719 114.554 0.165 0.000 2.887 152 T HA 0.929 5.733 4.350 0.757 0.000 0.292 152 T C -0.683 173.724 174.700 -0.488 0.000 1.087 152 T CA -0.812 61.139 62.100 -0.248 0.000 1.009 152 T CB 2.503 71.091 68.868 -0.467 0.000 1.203 152 T HN 0.666 nan 8.240 nan 0.000 0.518 153 A N 0.046 122.314 122.820 -0.920 0.000 2.539 153 A HA 0.891 5.665 4.320 0.757 0.000 0.296 153 A C -0.587 176.666 177.584 -0.552 0.000 1.073 153 A CA -0.741 50.816 52.037 -0.799 0.000 0.700 153 A CB 1.385 19.485 19.000 -1.500 0.000 1.296 153 A HN 1.740 nan 8.150 nan 0.000 0.405 154 A N 2.940 125.608 122.820 -0.253 0.000 2.938 154 A HA 0.700 5.475 4.320 0.757 0.000 0.344 154 A C -2.635 174.717 177.584 -0.386 0.000 1.142 154 A CA -1.386 50.556 52.037 -0.159 0.000 0.841 154 A CB 0.003 19.069 19.000 0.110 0.000 1.083 154 A HN 0.539 nan 8.150 nan 0.000 0.479 155 P HA 0.189 nan 4.420 nan 0.000 0.276 155 P C -0.374 176.650 177.300 -0.461 0.000 1.252 155 P CA -0.108 62.771 63.100 -0.368 0.000 0.802 155 P CB 0.853 32.394 31.700 -0.265 0.000 1.035 156 Q N -0.345 119.266 119.800 -0.315 0.000 2.396 156 Q HA 0.117 4.911 4.340 0.757 0.000 0.221 156 Q C 1.494 177.309 176.000 -0.308 0.000 1.025 156 Q CA -0.387 55.216 55.803 -0.333 0.000 0.946 156 Q CB 0.380 29.003 28.738 -0.191 0.000 1.224 156 Q HN 0.576 nan 8.270 nan 0.000 0.539 157 c N -1.724 116.685 118.600 -0.317 0.000 2.449 157 c HA 0.143 5.168 4.570 0.757 0.000 0.283 157 c C 0.930 175.238 174.090 0.364 0.000 1.453 157 c CA -0.751 55.463 56.329 -0.191 0.000 1.779 157 c CB -0.842 41.563 42.510 -0.174 0.000 1.779 157 c HN 0.368 nan 8.230 nan 0.000 0.546 158 V N 1.214 121.291 119.914 0.273 0.000 2.488 158 V HA 0.232 4.806 4.120 0.757 0.000 0.277 158 V C -0.408 175.883 176.094 0.328 0.000 1.046 158 V CA -0.039 62.427 62.300 0.276 0.000 0.986 158 V CB 0.369 32.266 31.823 0.123 0.000 0.989 158 V HN 0.530 nan 8.190 nan 0.000 0.475 159 Y N 7.774 128.085 120.300 0.018 0.000 2.341 159 Y HA 0.636 5.641 4.550 0.757 0.000 0.337 159 Y C -1.800 173.963 175.900 -0.228 0.000 1.014 159 Y CA -2.269 55.618 58.100 -0.356 0.000 1.111 159 Y CB 1.722 39.609 38.460 -0.955 0.000 1.194 159 Y HN 0.532 nan 8.280 nan 0.000 0.462 160 P HA 0.131 nan 4.420 nan 0.000 0.276 160 P C -1.401 175.672 177.300 -0.378 0.000 1.244 160 P CA -0.365 62.094 63.100 -1.069 0.000 0.801 160 P CB 1.180 32.357 31.700 -0.872 0.000 1.006 161 D N 1.926 122.208 120.400 -0.198 0.000 2.383 161 D HA 0.039 5.133 4.640 0.757 0.000 0.252 161 D C -1.018 175.256 176.300 -0.044 0.000 1.166 161 D CA -1.533 52.469 54.000 0.004 0.000 0.879 161 D CB 0.680 41.549 40.800 0.115 0.000 1.164 161 D HN 0.158 nan 8.370 nan 0.000 0.462 162 P HA -0.153 nan 4.420 nan 0.000 0.218 162 P C 0.114 177.421 177.300 0.011 0.000 1.148 162 P CA 1.367 64.458 63.100 -0.015 0.000 0.822 162 P CB 0.251 31.948 31.700 -0.005 0.000 0.784 163 N N -0.981 117.726 118.700 0.012 0.000 2.439 163 N HA 0.122 5.317 4.740 0.757 0.000 0.176 163 N C 1.577 177.113 175.510 0.042 0.000 1.029 163 N CA 0.353 53.423 53.050 0.033 0.000 0.886 163 N CB -0.021 38.465 38.487 -0.003 0.000 1.057 163 N HN 0.082 nan 8.380 nan 0.000 0.437 164 L N -0.550 120.687 121.223 0.024 0.000 2.817 164 L HA 0.378 5.172 4.340 0.757 0.000 0.248 164 L C 2.074 178.991 176.870 0.077 0.000 1.133 164 L CA -0.194 54.685 54.840 0.065 0.000 0.935 164 L CB 0.245 42.313 42.059 0.015 0.000 1.266 164 L HN 0.129 nan 8.230 nan 0.000 0.535 165 G N 1.214 110.022 108.800 0.013 0.000 2.574 165 G HA2 -0.382 4.032 3.960 0.757 0.000 0.220 165 G HA3 -0.382 4.032 3.960 0.757 0.000 0.220 165 G C 1.663 176.545 174.900 -0.030 0.000 1.173 165 G CA 1.983 47.044 45.100 -0.066 0.000 0.772 165 G HN 0.423 nan 8.290 nan 0.000 0.585 166 T N -1.050 113.505 114.554 0.002 0.000 2.867 166 T HA -0.029 4.776 4.350 0.757 0.000 0.268 166 T C 2.281 177.006 174.700 0.041 0.000 1.057 166 T CA 1.435 63.543 62.100 0.013 0.000 1.136 166 T CB -0.325 68.558 68.868 0.024 0.000 0.874 166 T HN 0.068 nan 8.240 nan 0.000 0.466 167 V N 1.214 121.183 119.914 0.091 0.000 2.453 167 V HA 0.037 4.611 4.120 0.757 0.000 0.247 167 V C 2.624 178.774 176.094 0.093 0.000 1.048 167 V CA 1.100 63.456 62.300 0.093 0.000 1.049 167 V CB -0.649 31.292 31.823 0.196 0.000 0.672 167 V HN 0.447 nan 8.190 nan 0.000 0.457 168 I N 0.713 121.411 120.570 0.214 0.000 2.394 168 I HA -0.188 4.436 4.170 0.757 0.000 0.251 168 I C 2.201 178.391 176.117 0.121 0.000 1.136 168 I CA 1.121 62.584 61.300 0.273 0.000 1.425 168 I CB -0.423 37.738 38.000 0.268 0.000 1.079 168 I HN 0.321 nan 8.210 nan 0.000 0.425 169 N N 0.443 119.180 118.700 0.062 0.000 2.443 169 N HA -0.137 5.058 4.740 0.757 0.000 0.184 169 N C 1.897 177.407 175.510 0.000 0.000 1.037 169 N CA 1.470 54.538 53.050 0.029 0.000 0.896 169 N CB -0.271 38.219 38.487 0.005 0.000 0.959 169 N HN 0.394 nan 8.380 nan 0.000 0.442 170 S N -0.399 115.283 115.700 -0.030 0.000 2.562 170 S HA 0.278 5.203 4.470 0.757 0.000 0.221 170 S C 1.116 175.663 174.600 -0.089 0.000 0.975 170 S CA 0.519 58.678 58.200 -0.069 0.000 0.918 170 S CB 0.001 63.137 63.200 -0.108 0.000 0.772 170 S HN 0.345 nan 8.310 nan 0.000 0.531 171 A N -0.059 122.721 122.820 -0.066 0.000 2.887 171 A HA -0.223 4.552 4.320 0.757 0.000 0.257 171 A C 1.496 179.000 177.584 -0.133 0.000 1.372 171 A CA 1.370 53.374 52.037 -0.054 0.000 0.879 171 A CB -3.074 15.908 19.000 -0.031 0.000 1.082 171 A HN 0.632 nan 8.150 nan 0.000 0.703 172 T N -1.405 112.973 114.554 -0.292 0.000 2.995 172 T HA 0.240 5.045 4.350 0.757 0.000 0.269 172 T C 0.416 174.839 174.700 -0.462 0.000 1.091 172 T CA 1.224 63.066 62.100 -0.431 0.000 1.128 172 T CB -0.448 68.055 68.868 -0.608 0.000 0.891 172 T HN 0.452 nan 8.240 nan 0.000 0.492 173 F N 2.175 122.035 119.950 -0.150 0.000 2.412 173 F HA 0.324 5.305 4.527 0.757 0.000 0.348 173 F C 1.386 177.107 175.800 -0.131 0.000 1.102 173 F CA -1.310 56.584 58.000 -0.177 0.000 1.196 173 F CB 0.659 39.525 39.000 -0.225 0.000 1.144 173 F HN 0.026 nan 8.300 nan 0.000 0.541 174 D N 1.651 122.092 120.400 0.069 0.000 2.162 174 D HA 0.117 5.211 4.640 0.757 0.000 0.203 174 D C 0.530 176.820 176.300 -0.017 0.000 0.967 174 D CA 0.938 54.952 54.000 0.023 0.000 0.840 174 D CB 0.292 41.111 40.800 0.031 0.000 0.972 174 D HN 0.444 nan 8.370 nan 0.000 0.482 175 A N 0.247 122.976 122.820 -0.153 0.000 2.539 175 A HA 0.595 5.369 4.320 0.757 0.000 0.296 175 A C -1.354 175.849 177.584 -0.635 0.000 1.073 175 A CA -0.539 51.301 52.037 -0.327 0.000 0.700 175 A CB 1.976 20.672 19.000 -0.506 0.000 1.296 175 A HN -0.046 nan 8.150 nan 0.000 0.405 176 I N 0.746 121.003 120.570 -0.523 0.000 2.533 176 I HA 0.433 5.057 4.170 0.757 0.000 0.290 176 I C -1.708 174.149 176.117 -0.433 0.000 1.056 176 I CA -0.467 60.463 61.300 -0.616 0.000 1.057 176 I CB 1.589 39.429 38.000 -0.266 0.000 1.240 176 I HN 0.863 nan 8.210 nan 0.000 0.423 177 W N 6.135 127.337 121.300 -0.163 0.000 2.393 177 W HA 0.655 5.772 4.660 0.761 0.000 0.315 177 W C -0.709 175.640 176.519 -0.284 0.000 1.009 177 W CA -1.194 56.091 57.345 -0.100 0.000 1.313 177 W CB 0.181 29.594 29.460 -0.079 0.000 1.269 177 W HN 0.027 nan 8.180 nan 0.000 0.420 178 V N 3.689 123.438 119.914 -0.274 0.000 2.555 178 V HA 0.057 4.631 4.120 0.757 0.000 0.286 178 V C 0.534 176.164 176.094 -0.773 0.000 1.044 178 V CA -0.516 61.294 62.300 -0.816 0.000 1.026 178 V CB 0.706 31.680 31.823 -1.416 0.000 0.981 178 V HN 0.538 nan 8.190 nan 0.000 0.480 179 Q N 4.004 123.319 119.800 -0.809 0.000 2.369 179 Q HA 0.282 5.076 4.340 0.757 0.000 0.247 179 Q C -0.845 174.588 176.000 -0.945 0.000 1.083 179 Q CA 0.024 55.273 55.803 -0.925 0.000 0.905 179 Q CB 0.283 28.355 28.738 -1.110 0.000 1.305 179 Q HN 0.679 nan 8.270 nan 0.000 0.465 180 F N 4.000 123.681 119.950 -0.447 0.000 2.759 180 F HA 0.199 5.180 4.527 0.756 0.000 0.322 180 F C -0.538 175.265 175.800 0.006 0.000 1.199 180 F CA -0.594 57.263 58.000 -0.238 0.000 1.272 180 F CB -0.327 38.495 39.000 -0.296 0.000 1.467 180 F HN 0.393 nan 8.300 nan 0.000 0.561 181 Y N -3.564 116.767 120.300 0.052 0.000 2.689 181 Y HA 0.395 5.400 4.550 0.758 0.000 0.333 181 Y C 0.335 176.240 175.900 0.008 0.000 1.208 181 Y CA -2.573 55.569 58.100 0.070 0.000 1.055 181 Y CB 0.513 39.016 38.460 0.072 0.000 1.304 181 Y HN 0.136 nan 8.280 nan 0.000 0.455 182 N N 0.262 119.094 118.700 0.221 0.000 2.708 182 N HA -0.279 4.916 4.740 0.757 0.000 0.251 182 N C -1.118 174.416 175.510 0.039 0.000 1.123 182 N CA 1.056 54.169 53.050 0.105 0.000 0.739 182 N CB -0.592 37.940 38.487 0.074 0.000 1.113 182 N HN 0.704 nan 8.380 nan 0.000 0.561 183 N N -1.013 117.719 118.700 0.054 0.000 2.699 183 N HA 0.183 5.377 4.740 0.757 0.000 0.271 183 N C -2.546 173.009 175.510 0.075 0.000 1.216 183 N CA -1.305 51.770 53.050 0.042 0.000 0.844 183 N CB 1.446 39.938 38.487 0.009 0.000 1.462 183 N HN -0.258 nan 8.380 nan 0.000 0.555 184 P HA -0.070 nan 4.420 nan 0.000 0.223 184 P C 1.124 178.465 177.300 0.068 0.000 1.144 184 P CA 0.909 64.048 63.100 0.065 0.000 0.783 184 P CB 0.528 32.253 31.700 0.042 0.000 0.771 185 Q N -1.176 118.666 119.800 0.071 0.000 2.291 185 Q HA -0.075 4.719 4.340 0.757 0.000 0.205 185 Q C 1.375 177.445 176.000 0.116 0.000 0.970 185 Q CA 1.328 57.178 55.803 0.078 0.000 0.876 185 Q CB -0.550 28.230 28.738 0.071 0.000 0.935 185 Q HN 0.405 nan 8.270 nan 0.000 0.455 186 c N -2.138 116.554 118.600 0.152 0.000 3.722 186 c HA 0.528 5.552 4.570 0.757 0.000 0.279 186 c C 0.854 175.132 174.090 0.313 0.000 1.819 186 c CA -0.648 55.824 56.329 0.239 0.000 1.744 186 c CB -0.632 42.055 42.510 0.294 0.000 3.247 186 c HN 0.156 nan 8.230 nan 0.000 0.549 187 S N -0.694 115.148 115.700 0.235 0.000 2.751 187 S HA 0.686 5.610 4.470 0.757 0.000 0.310 187 S C -1.023 173.712 174.600 0.225 0.000 1.128 187 S CA -0.483 57.886 58.200 0.280 0.000 0.931 187 S CB 1.042 64.415 63.200 0.287 0.000 1.177 187 S HN 0.397 nan 8.310 nan 0.000 0.530 188 Y N 2.271 122.657 120.300 0.144 0.000 2.465 188 Y HA 0.466 5.472 4.550 0.760 0.000 0.331 188 Y C 0.160 176.109 175.900 0.082 0.000 1.102 188 Y CA 0.818 58.968 58.100 0.083 0.000 1.358 188 Y CB 0.279 38.782 38.460 0.071 0.000 1.213 188 Y HN 0.976 nan 8.280 nan 0.000 0.525 189 S N 2.409 117.788 115.700 -0.535 0.000 2.550 189 S HA 0.439 5.363 4.470 0.757 0.000 0.270 189 S C -0.463 173.859 174.600 -0.464 0.000 1.145 189 S CA -0.391 57.594 58.200 -0.358 0.000 0.852 189 S CB 1.178 64.310 63.200 -0.112 0.000 1.119 189 S HN 0.978 nan 8.310 nan 0.000 0.465 190 S N 1.126 116.670 115.700 -0.259 0.000 3.477 190 S HA -0.061 4.863 4.470 0.757 0.000 0.371 190 S C 1.268 175.757 174.600 -0.185 0.000 0.965 190 S CA 1.134 59.239 58.200 -0.159 0.000 1.239 190 S CB -2.069 61.074 63.200 -0.094 0.000 0.918 190 S HN 2.574 nan 8.310 nan 0.000 0.498 191 G N 0.285 108.941 108.800 -0.240 0.000 2.283 191 G HA2 -0.339 4.075 3.960 0.757 0.000 0.280 191 G HA3 -0.339 4.075 3.960 0.757 0.000 0.280 191 G C -0.280 174.556 174.900 -0.107 0.000 1.029 191 G CA 0.434 45.500 45.100 -0.056 0.000 0.840 191 G HN 0.988 nan 8.290 nan 0.000 0.505 192 N N -0.810 117.672 118.700 -0.363 0.000 2.519 192 N HA 0.656 5.850 4.740 0.757 0.000 0.286 192 N C 0.510 175.873 175.510 -0.246 0.000 1.079 192 N CA 0.264 53.194 53.050 -0.199 0.000 0.878 192 N CB 1.222 39.626 38.487 -0.138 0.000 1.375 192 N HN 0.423 nan 8.380 nan 0.000 0.514 193 A N 2.704 125.476 122.820 -0.081 0.000 2.308 193 A HA 0.087 4.861 4.320 0.757 0.000 0.217 193 A C 1.609 179.182 177.584 -0.018 0.000 1.216 193 A CA 0.216 52.234 52.037 -0.031 0.000 0.864 193 A CB -0.389 18.459 19.000 -0.253 0.000 0.902 193 A HN 0.822 nan 8.150 nan 0.000 0.499 194 E N 0.846 121.042 120.200 -0.007 0.000 2.065 194 E HA -0.241 4.563 4.350 0.757 0.000 0.201 194 E C 2.008 178.633 176.600 0.042 0.000 1.016 194 E CA 1.671 58.084 56.400 0.023 0.000 0.818 194 E CB -0.271 29.442 29.700 0.022 0.000 0.749 194 E HN 0.530 nan 8.360 nan 0.000 0.453 195 A N 0.733 123.578 122.820 0.040 0.000 1.933 195 A HA -0.158 4.617 4.320 0.757 0.000 0.218 195 A C 2.171 179.825 177.584 0.116 0.000 1.175 195 A CA 1.472 53.554 52.037 0.075 0.000 0.628 195 A CB -0.663 18.376 19.000 0.066 0.000 0.814 195 A HN 0.426 nan 8.150 nan 0.000 0.444 196 L N -0.848 120.431 121.223 0.092 0.000 2.044 196 L HA -0.053 4.742 4.340 0.757 0.000 0.205 196 L C 2.466 179.359 176.870 0.039 0.000 1.075 196 L CA 1.961 56.836 54.840 0.060 0.000 0.747 196 L CB -0.398 41.682 42.059 0.036 0.000 0.903 196 L HN 0.404 nan 8.230 nan 0.000 0.435 197 M N -0.571 119.062 119.600 0.053 0.000 2.159 197 M HA -0.213 4.721 4.480 0.757 0.000 0.263 197 M C 1.877 178.282 176.300 0.175 0.000 1.063 197 M CA 2.083 57.450 55.300 0.111 0.000 1.110 197 M CB -0.616 32.028 32.600 0.072 0.000 1.374 197 M HN 0.428 nan 8.290 nan 0.000 0.411 198 N N 0.123 118.903 118.700 0.134 0.000 2.300 198 N HA -0.016 5.179 4.740 0.757 0.000 0.179 198 N C 1.727 177.334 175.510 0.161 0.000 1.016 198 N CA 0.865 53.986 53.050 0.118 0.000 0.876 198 N CB -0.036 38.503 38.487 0.086 0.000 0.979 198 N HN 0.279 nan 8.380 nan 0.000 0.432 199 A N 1.199 124.173 122.820 0.257 0.000 1.898 199 A HA -0.158 4.616 4.320 0.757 0.000 0.216 199 A C 1.868 179.788 177.584 0.560 0.000 1.181 199 A CA 0.737 53.033 52.037 0.432 0.000 0.620 199 A CB -0.947 18.421 19.000 0.613 0.000 0.819 199 A HN 0.633 nan 8.150 nan 0.000 0.442 200 W N 0.937 122.395 121.300 0.265 0.000 2.358 200 W HA -0.200 4.916 4.660 0.760 0.000 0.303 200 W C 2.029 178.664 176.519 0.193 0.000 1.208 200 W CA 1.701 59.189 57.345 0.238 0.000 1.274 200 W CB -0.293 29.144 29.460 -0.039 0.000 1.138 200 W HN 0.296 nan 8.180 nan 0.000 0.515 201 R N 0.353 120.750 120.500 -0.172 0.000 2.105 201 R HA -0.215 4.579 4.340 0.757 0.000 0.239 201 R C 2.355 178.467 176.300 -0.314 0.000 1.135 201 R CA 2.210 58.121 56.100 -0.316 0.000 0.967 201 R CB -0.596 29.653 30.300 -0.085 0.000 0.861 201 R HN 0.273 nan 8.270 nan 0.000 0.442 202 E N -0.636 119.437 120.200 -0.210 0.000 2.047 202 E HA -0.197 4.608 4.350 0.757 0.000 0.191 202 E C 1.481 177.748 176.600 -0.555 0.000 0.987 202 E CA 1.240 57.417 56.400 -0.371 0.000 0.799 202 E CB -0.061 29.427 29.700 -0.354 0.000 0.752 202 E HN 0.346 nan 8.360 nan 0.000 0.449 203 W N 0.715 121.796 121.300 -0.366 0.000 2.388 203 W HA -0.124 4.992 4.660 0.759 0.000 0.294 203 W C 2.787 179.062 176.519 -0.406 0.000 1.212 203 W CA 1.485 58.639 57.345 -0.319 0.000 1.271 203 W CB -0.291 29.143 29.460 -0.044 0.000 1.126 203 W HN 0.177 nan 8.180 nan 0.000 0.535 204 S N -0.905 114.514 115.700 -0.469 0.000 2.489 204 S HA -0.068 4.856 4.470 0.757 0.000 0.228 204 S C 1.635 175.988 174.600 -0.412 0.000 0.995 204 S CA 0.941 58.761 58.200 -0.633 0.000 0.934 204 S CB -0.357 62.068 63.200 -1.293 0.000 0.771 204 S HN 0.250 nan 8.310 nan 0.000 0.522 205 M N 0.343 119.742 119.600 -0.336 0.000 2.552 205 M HA 0.241 5.176 4.480 0.757 0.000 0.264 205 M C 1.966 178.169 176.300 -0.161 0.000 1.159 205 M CA 0.787 55.975 55.300 -0.187 0.000 1.176 205 M CB 0.143 32.635 32.600 -0.180 0.000 1.327 205 M HN 0.242 nan 8.290 nan 0.000 0.481 206 K N 0.157 120.374 120.400 -0.304 0.000 2.308 206 K HA 0.266 5.040 4.320 0.757 0.000 0.197 206 K C 0.550 177.073 176.600 -0.129 0.000 1.049 206 K CA 0.027 56.142 56.287 -0.287 0.000 0.991 206 K CB 0.372 32.514 32.500 -0.597 0.000 0.836 206 K HN 0.120 nan 8.250 nan 0.000 0.500 207 A N 2.470 125.238 122.820 -0.087 0.000 2.491 207 A HA 0.052 4.826 4.320 0.757 0.000 0.261 207 A C -0.100 177.547 177.584 0.106 0.000 1.101 207 A CA 0.001 52.115 52.037 0.130 0.000 0.772 207 A CB -0.094 19.087 19.000 0.302 0.000 1.043 207 A HN 0.223 nan 8.150 nan 0.000 0.501 208 R N 2.276 122.847 120.500 0.118 0.000 3.701 208 R HA 0.235 5.030 4.340 0.757 0.000 0.210 208 R C -0.038 176.318 176.300 0.093 0.000 1.598 208 R CA 0.186 56.338 56.100 0.087 0.000 1.427 208 R CB -0.104 30.234 30.300 0.063 0.000 1.339 208 R HN 0.706 nan 8.270 nan 0.000 0.720 209 T N -1.142 113.470 114.554 0.097 0.000 2.843 209 T HA 0.215 5.019 4.350 0.757 0.000 0.302 209 T C 0.529 175.279 174.700 0.083 0.000 1.232 209 T CA -0.803 61.349 62.100 0.088 0.000 1.009 209 T CB 1.449 70.374 68.868 0.094 0.000 1.254 209 T HN 0.096 nan 8.240 nan 0.000 0.504 210 K N 0.900 121.345 120.400 0.075 0.000 2.167 210 K HA 0.242 5.017 4.320 0.757 0.000 0.203 210 K C 0.239 176.892 176.600 0.088 0.000 1.052 210 K CA 0.969 57.309 56.287 0.087 0.000 0.956 210 K CB 0.141 32.688 32.500 0.079 0.000 0.735 210 K HN 0.343 nan 8.250 nan 0.000 0.451 211 K N 0.986 121.438 120.400 0.086 0.000 2.471 211 K HA 0.355 5.129 4.320 0.757 0.000 0.252 211 K C -1.009 175.672 176.600 0.135 0.000 0.938 211 K CA -0.642 55.704 56.287 0.098 0.000 0.796 211 K CB 2.704 35.311 32.500 0.178 0.000 1.161 211 K HN -0.304 nan 8.250 nan 0.000 0.425 212 V N 4.400 124.388 119.914 0.124 0.000 2.409 212 V HA 0.486 5.060 4.120 0.757 0.000 0.291 212 V C -0.508 175.745 176.094 0.265 0.000 1.020 212 V CA -0.808 61.634 62.300 0.237 0.000 0.848 212 V CB 0.817 32.795 31.823 0.259 0.000 0.990 212 V HN 0.548 nan 8.190 nan 0.000 0.430 213 F N 3.965 124.019 119.950 0.174 0.000 2.425 213 F HA 0.636 5.615 4.527 0.753 0.000 0.331 213 F C -0.081 175.901 175.800 0.302 0.000 1.085 213 F CA -0.853 57.279 58.000 0.221 0.000 1.028 213 F CB 1.783 40.997 39.000 0.356 0.000 1.177 213 F HN 0.241 nan 8.300 nan 0.000 0.487 214 L N 2.325 123.824 121.223 0.459 0.000 2.257 214 L HA 0.468 5.263 4.340 0.757 0.000 0.290 214 L C 0.420 177.424 176.870 0.223 0.000 1.044 214 L CA -0.089 54.980 54.840 0.383 0.000 0.810 214 L CB 0.939 43.131 42.059 0.221 0.000 1.193 214 L HN 0.663 nan 8.230 nan 0.000 0.425 215 G N 3.031 111.906 108.800 0.123 0.000 2.320 215 G HA2 0.578 4.992 3.960 0.757 0.000 0.300 215 G HA3 0.578 4.992 3.960 0.757 0.000 0.300 215 G C -0.977 173.961 174.900 0.062 0.000 1.126 215 G CA -0.085 45.117 45.100 0.169 0.000 0.896 215 G HN 0.240 nan 8.290 nan 0.000 0.436 216 F N 2.506 122.694 119.950 0.395 0.000 2.593 216 F HA 0.555 5.536 4.527 0.756 0.000 0.320 216 F C -2.041 173.700 175.800 -0.098 0.000 1.060 216 F CA -2.410 55.709 58.000 0.199 0.000 0.940 216 F CB 3.019 42.039 39.000 0.032 0.000 1.268 216 F HN 0.226 nan 8.300 nan 0.000 0.475 217 P HA 0.240 nan 4.420 nan 0.000 0.284 217 P C -0.391 176.834 177.300 -0.125 0.000 1.253 217 P CA -0.228 62.792 63.100 -0.134 0.000 0.800 217 P CB 1.629 33.248 31.700 -0.135 0.000 0.961 218 A N 2.050 124.801 122.820 -0.115 0.000 2.119 218 A HA -0.043 4.731 4.320 0.757 0.000 0.217 218 A C 0.889 178.541 177.584 0.113 0.000 1.153 218 A CA 1.309 53.236 52.037 -0.182 0.000 0.692 218 A CB -0.679 18.358 19.000 0.061 0.000 0.799 218 A HN 0.710 nan 8.150 nan 0.000 0.458 219 H N -2.586 116.417 119.070 -0.111 0.000 3.046 219 H HA 0.267 5.276 4.556 0.755 0.000 0.361 219 H C -2.662 172.268 175.328 -0.664 0.000 1.235 219 H CA -1.198 54.606 56.048 -0.406 0.000 1.146 219 H CB 1.889 31.412 29.762 -0.399 0.000 1.859 219 H HN -0.143 nan 8.280 nan 0.000 0.548 220 P HA -0.122 nan 4.420 nan 0.000 0.217 220 P C 0.725 177.844 177.300 -0.301 0.000 1.148 220 P CA 1.328 64.031 63.100 -0.662 0.000 0.828 220 P CB 0.412 31.695 31.700 -0.695 0.000 0.783 221 D N -1.331 118.912 120.400 -0.261 0.000 2.277 221 D HA 0.024 5.118 4.640 0.757 0.000 0.208 221 D C 1.871 177.817 176.300 -0.590 0.000 0.962 221 D CA 0.753 54.481 54.000 -0.452 0.000 0.865 221 D CB -0.349 40.025 40.800 -0.710 0.000 0.939 221 D HN 0.051 nan 8.370 nan 0.000 0.510 222 A N 0.362 122.684 122.820 -0.830 0.000 2.070 222 A HA 0.271 5.045 4.320 0.757 0.000 0.220 222 A C 1.145 178.724 177.584 -0.008 0.000 1.159 222 A CA 1.304 53.034 52.037 -0.512 0.000 0.656 222 A CB 0.082 18.830 19.000 -0.421 0.000 0.800 222 A HN 0.224 nan 8.150 nan 0.000 0.453 223 A N -3.067 119.717 122.820 -0.059 0.000 2.587 223 A HA 0.578 5.352 4.320 0.757 0.000 0.293 223 A C 1.057 178.663 177.584 0.036 0.000 1.087 223 A CA 0.092 52.140 52.037 0.018 0.000 0.692 223 A CB 0.198 19.192 19.000 -0.011 0.000 1.291 223 A HN 0.626 nan 8.150 nan 0.000 0.407 224 G N 0.170 109.009 108.800 0.067 0.000 2.418 224 G HA2 0.280 4.694 3.960 0.757 0.000 0.217 224 G HA3 0.280 4.694 3.960 0.757 0.000 0.217 224 G C 0.713 175.660 174.900 0.078 0.000 1.158 224 G CA 1.713 46.850 45.100 0.061 0.000 0.771 224 G HN 1.937 nan 8.290 nan 0.000 0.545 225 S N -3.914 111.858 115.700 0.120 0.000 2.625 225 S HA 0.565 5.490 4.470 0.757 0.000 0.271 225 S C 0.356 175.091 174.600 0.226 0.000 1.161 225 S CA 0.302 58.591 58.200 0.148 0.000 0.820 225 S CB 1.533 64.803 63.200 0.117 0.000 1.137 225 S HN 1.671 nan 8.310 nan 0.000 0.470 226 G N -0.311 108.648 108.800 0.265 0.000 2.179 226 G HA2 -0.214 4.200 3.960 0.757 0.000 0.220 226 G HA3 -0.214 4.200 3.960 0.757 0.000 0.220 226 G C -0.236 174.896 174.900 0.387 0.000 0.990 226 G CA -0.008 45.306 45.100 0.356 0.000 0.646 226 G HN 1.405 nan 8.290 nan 0.000 0.517 227 Y N 1.316 121.739 120.300 0.206 0.000 2.526 227 Y HA 0.593 5.595 4.550 0.754 0.000 0.330 227 Y C 0.466 176.432 175.900 0.110 0.000 1.156 227 Y CA 0.216 58.386 58.100 0.117 0.000 1.419 227 Y CB 0.484 38.954 38.460 0.016 0.000 1.250 227 Y HN 0.276 nan 8.280 nan 0.000 0.540 228 M N 9.841 128.914 119.600 -0.878 0.000 2.204 228 M HA 0.446 5.380 4.480 0.757 0.000 0.293 228 M C -2.780 172.911 176.300 -1.014 0.000 0.994 228 M CA -2.192 52.530 55.300 -0.963 0.000 0.925 228 M CB 1.887 33.918 32.600 -0.947 0.000 1.577 228 M HN 0.415 nan 8.290 nan 0.000 0.439 229 P HA 0.107 nan 4.420 nan 0.000 0.266 229 P C -2.361 174.694 177.300 -0.409 0.000 1.195 229 P CA -0.670 62.205 63.100 -0.376 0.000 0.768 229 P CB 0.109 31.704 31.700 -0.175 0.000 0.838 230 P HA -0.225 nan 4.420 nan 0.000 0.216 230 P C 1.392 178.431 177.300 -0.436 0.000 1.153 230 P CA 1.499 64.181 63.100 -0.696 0.000 0.858 230 P CB -0.245 30.959 31.700 -0.827 0.000 0.789 231 E N 0.781 120.800 120.200 -0.301 0.000 2.204 231 E HA -0.192 4.612 4.350 0.757 0.000 0.194 231 E C 1.548 178.039 176.600 -0.181 0.000 0.989 231 E CA 1.378 57.652 56.400 -0.211 0.000 0.824 231 E CB -0.729 28.869 29.700 -0.169 0.000 0.756 231 E HN 0.279 nan 8.360 nan 0.000 0.477 232 K N 0.616 120.886 120.400 -0.217 0.000 2.116 232 K HA 0.038 4.812 4.320 0.757 0.000 0.203 232 K C 2.328 178.811 176.600 -0.196 0.000 1.052 232 K CA 0.884 57.094 56.287 -0.127 0.000 0.952 232 K CB 0.106 32.507 32.500 -0.166 0.000 0.729 232 K HN -0.056 nan 8.250 nan 0.000 0.446 233 V N 2.048 121.698 119.914 -0.441 0.000 2.343 233 V HA -0.267 4.307 4.120 0.757 0.000 0.247 233 V C 2.038 177.662 176.094 -0.784 0.000 1.051 233 V CA 1.746 63.656 62.300 -0.651 0.000 1.036 233 V CB -0.332 31.000 31.823 -0.818 0.000 0.654 233 V HN 0.276 nan 8.190 nan 0.000 0.451 234 K N -1.080 118.942 120.400 -0.630 0.000 2.097 234 K HA -0.134 4.641 4.320 0.757 0.000 0.205 234 K C 2.071 178.578 176.600 -0.154 0.000 1.050 234 K CA 1.626 57.637 56.287 -0.461 0.000 0.938 234 K CB -0.225 32.184 32.500 -0.151 0.000 0.718 234 K HN 0.464 nan 8.250 nan 0.000 0.442 235 F N 0.502 120.313 119.950 -0.233 0.000 2.187 235 F HA -0.071 4.909 4.527 0.755 0.000 0.295 235 F C 2.045 177.760 175.800 -0.142 0.000 1.091 235 F CA 1.437 59.336 58.000 -0.168 0.000 1.308 235 F CB -0.048 38.834 39.000 -0.197 0.000 1.030 235 F HN 0.061 nan 8.300 nan 0.000 0.487 236 H N -1.602 117.343 119.070 -0.208 0.000 2.344 236 H HA 0.011 5.021 4.556 0.756 0.000 0.307 236 H C 2.156 177.328 175.328 -0.259 0.000 1.057 236 H CA 1.500 57.406 56.048 -0.238 0.000 1.373 236 H CB 0.110 29.807 29.762 -0.109 0.000 1.421 236 H HN 0.079 nan 8.280 nan 0.000 0.532 237 V N 0.093 119.919 119.914 -0.147 0.000 2.374 237 V HA -0.163 4.412 4.120 0.757 0.000 0.241 237 V C 1.892 177.882 176.094 -0.173 0.000 1.034 237 V CA 1.057 63.219 62.300 -0.230 0.000 1.037 237 V CB -0.447 31.196 31.823 -0.300 0.000 0.682 237 V HN 0.321 nan 8.190 nan 0.000 0.463 238 F N 0.485 120.275 119.950 -0.267 0.000 2.120 238 F HA -0.086 4.892 4.527 0.753 0.000 0.300 238 F C 0.110 175.711 175.800 -0.332 0.000 1.095 238 F CA 1.088 58.886 58.000 -0.337 0.000 1.249 238 F CB -2.650 36.222 39.000 -0.213 0.000 0.995 238 F HN 0.285 nan 8.300 nan 0.000 0.480 239 P HA -0.147 nan 4.420 nan 0.000 0.215 239 P C 1.577 178.812 177.300 -0.110 0.000 1.153 239 P CA 2.411 65.446 63.100 -0.108 0.000 0.853 239 P CB -0.132 31.476 31.700 -0.153 0.000 0.788 240 A N -0.568 122.189 122.820 -0.105 0.000 1.970 240 A HA 0.112 4.886 4.320 0.757 0.000 0.216 240 A C 2.244 179.818 177.584 -0.017 0.000 1.170 240 A CA 1.485 53.502 52.037 -0.033 0.000 0.645 240 A CB -1.394 17.615 19.000 0.015 0.000 0.816 240 A HN 0.165 nan 8.150 nan 0.000 0.447 241 A N 1.185 123.861 122.820 -0.240 0.000 1.897 241 A HA -0.124 4.650 4.320 0.757 0.000 0.215 241 A C 2.038 179.322 177.584 -0.501 0.000 1.181 241 A CA 1.641 53.418 52.037 -0.434 0.000 0.620 241 A CB -0.454 17.938 19.000 -1.014 0.000 0.821 241 A HN 0.616 nan 8.150 nan 0.000 0.443 242 K N -0.260 119.772 120.400 -0.613 0.000 2.555 242 K HA 0.004 4.778 4.320 0.757 0.000 0.193 242 K C 1.472 178.015 176.600 -0.095 0.000 1.032 242 K CA 1.193 57.227 56.287 -0.423 0.000 1.004 242 K CB -0.069 32.214 32.500 -0.361 0.000 0.804 242 K HN 0.365 nan 8.250 nan 0.000 0.496 243 K N 1.276 121.656 120.400 -0.033 0.000 2.305 243 K HA 0.028 4.802 4.320 0.757 0.000 0.199 243 K C 0.347 177.021 176.600 0.123 0.000 1.047 243 K CA 0.107 56.425 56.287 0.052 0.000 0.976 243 K CB 0.261 32.796 32.500 0.058 0.000 0.765 243 K HN 0.116 nan 8.250 nan 0.000 0.474 244 S N 0.100 115.883 115.700 0.139 0.000 2.548 244 S HA 0.017 4.941 4.470 0.757 0.000 0.277 244 S C 1.064 175.709 174.600 0.075 0.000 1.315 244 S CA -0.632 57.607 58.200 0.065 0.000 1.050 244 S CB 0.355 63.602 63.200 0.079 0.000 0.918 244 S HN 0.300 nan 8.310 nan 0.000 0.497 245 Y N 2.968 123.347 120.300 0.131 0.000 2.439 245 Y HA 0.259 5.263 4.550 0.758 0.000 0.292 245 Y C 1.692 177.671 175.900 0.132 0.000 1.130 245 Y CA 0.649 58.816 58.100 0.110 0.000 1.254 245 Y CB -0.281 38.218 38.460 0.065 0.000 1.000 245 Y HN 0.530 nan 8.280 nan 0.000 0.554 246 K N 0.302 120.528 120.400 -0.290 0.000 2.404 246 K HA 0.056 4.830 4.320 0.757 0.000 0.194 246 K C -0.326 176.326 176.600 0.086 0.000 1.023 246 K CA -0.371 55.862 56.287 -0.090 0.000 1.094 246 K CB -0.093 32.268 32.500 -0.231 0.000 0.841 246 K HN 0.148 nan 8.250 nan 0.000 0.523 247 F N 1.087 121.057 119.950 0.033 0.000 2.571 247 F HA 0.044 5.024 4.527 0.755 0.000 0.384 247 F C 1.178 176.907 175.800 -0.119 0.000 1.058 247 F CA -0.037 58.008 58.000 0.075 0.000 1.200 247 F CB 0.839 39.875 39.000 0.060 0.000 1.077 247 F HN -0.003 nan 8.300 nan 0.000 0.558 248 G N 3.024 111.214 108.800 -1.016 0.000 2.673 248 G HA2 0.464 4.878 3.960 0.757 0.000 0.208 248 G HA3 0.464 4.878 3.960 0.757 0.000 0.208 248 G C 0.563 174.343 174.900 -1.867 0.000 1.128 248 G CA 0.459 44.712 45.100 -1.411 0.000 0.805 248 G HN 1.335 nan 8.290 nan 0.000 0.526 249 G N -0.358 107.238 108.800 -2.008 0.000 2.260 249 G HA2 0.304 4.719 3.960 0.757 0.000 0.250 249 G HA3 0.304 4.719 3.960 0.757 0.000 0.250 249 G C -1.206 173.547 174.900 -0.244 0.000 1.340 249 G CA -0.327 44.187 45.100 -0.977 0.000 1.056 249 G HN 0.978 nan 8.290 nan 0.000 0.471 250 I N -2.666 118.110 120.570 0.342 0.000 2.785 250 I HA 0.888 5.512 4.170 0.757 0.000 0.302 250 I C -0.195 176.263 176.117 0.568 0.000 1.069 250 I CA -1.301 60.333 61.300 0.557 0.000 1.045 250 I CB 2.324 40.712 38.000 0.645 0.000 1.236 250 I HN 0.770 nan 8.210 nan 0.000 0.429 251 M N 5.706 125.581 119.600 0.459 0.000 2.436 251 M HA 0.584 5.518 4.480 0.757 0.000 0.331 251 M C -2.078 174.391 176.300 0.282 0.000 1.135 251 M CA -0.659 54.767 55.300 0.210 0.000 0.987 251 M CB 1.863 34.502 32.600 0.064 0.000 1.687 251 M HN 0.761 nan 8.290 nan 0.000 0.445 252 L N 4.572 125.921 121.223 0.210 0.000 2.356 252 L HA 0.462 5.256 4.340 0.757 0.000 0.277 252 L C -1.271 175.754 176.870 0.259 0.000 0.996 252 L CA -0.539 54.433 54.840 0.219 0.000 0.822 252 L CB 2.076 44.249 42.059 0.190 0.000 1.256 252 L HN 0.719 nan 8.230 nan 0.000 0.413 253 W N 6.062 127.388 121.300 0.043 0.000 2.278 253 W HA 0.365 5.481 4.660 0.760 0.000 0.317 253 W C -1.330 175.209 176.519 0.034 0.000 1.030 253 W CA -0.387 56.974 57.345 0.027 0.000 1.334 253 W CB 1.405 30.785 29.460 -0.134 0.000 1.215 253 W HN 0.698 nan 8.180 nan 0.000 0.405 254 D N 1.244 121.534 120.400 -0.184 0.000 2.752 254 D HA 0.179 5.273 4.640 0.757 0.000 0.313 254 D C 0.579 176.827 176.300 -0.086 0.000 1.225 254 D CA -0.627 53.198 54.000 -0.291 0.000 0.976 254 D CB 0.953 41.227 40.800 -0.877 0.000 1.443 254 D HN 0.009 nan 8.370 nan 0.000 0.515 255 S N -1.422 114.214 115.700 -0.106 0.000 2.370 255 S HA -0.253 4.671 4.470 0.757 0.000 0.226 255 S C 1.679 176.283 174.600 0.006 0.000 1.033 255 S CA 1.484 59.670 58.200 -0.024 0.000 1.011 255 S CB -0.761 62.466 63.200 0.045 0.000 0.852 255 S HN 0.490 nan 8.310 nan 0.000 0.457 256 Y N 0.163 120.321 120.300 -0.237 0.000 2.165 256 Y HA -0.157 4.848 4.550 0.758 0.000 0.286 256 Y C 1.747 177.430 175.900 -0.361 0.000 1.155 256 Y CA 1.890 59.782 58.100 -0.346 0.000 1.164 256 Y CB -0.674 37.478 38.460 -0.515 0.000 0.978 256 Y HN 0.418 nan 8.280 nan 0.000 0.513 257 W N 0.066 121.257 121.300 -0.183 0.000 2.476 257 W HA -0.033 5.080 4.660 0.754 0.000 0.281 257 W C 2.186 178.654 176.519 -0.086 0.000 1.230 257 W CA 0.911 58.120 57.345 -0.226 0.000 1.287 257 W CB -0.293 29.101 29.460 -0.110 0.000 1.108 257 W HN 0.060 nan 8.180 nan 0.000 0.567 258 D N -0.575 119.942 120.400 0.194 0.000 2.178 258 D HA -0.147 4.947 4.640 0.757 0.000 0.202 258 D C 1.981 178.385 176.300 0.173 0.000 0.974 258 D CA 1.581 55.720 54.000 0.232 0.000 0.841 258 D CB -0.177 40.782 40.800 0.264 0.000 0.953 258 D HN -0.123 nan 8.370 nan 0.000 0.478 259 T N -0.756 113.842 114.554 0.072 0.000 2.788 259 T HA -0.105 4.699 4.350 0.757 0.000 0.268 259 T C 1.999 176.698 174.700 -0.002 0.000 1.044 259 T CA 1.086 63.201 62.100 0.025 0.000 1.139 259 T CB -0.148 68.689 68.868 -0.052 0.000 0.867 259 T HN 0.001 nan 8.240 nan 0.000 0.454 260 V N 1.792 121.679 119.914 -0.045 0.000 2.346 260 V HA -0.093 4.481 4.120 0.757 0.000 0.244 260 V C 2.746 178.925 176.094 0.141 0.000 1.037 260 V CA 1.837 64.130 62.300 -0.011 0.000 1.029 260 V CB -0.631 31.127 31.823 -0.109 0.000 0.663 260 V HN 0.615 nan 8.190 nan 0.000 0.454 261 S N -0.476 115.378 115.700 0.257 0.000 2.436 261 S HA -0.086 4.838 4.470 0.757 0.000 0.228 261 S C 1.000 175.741 174.600 0.235 0.000 1.014 261 S CA 0.836 59.222 58.200 0.310 0.000 0.950 261 S CB -0.508 62.951 63.200 0.431 0.000 0.784 261 S HN 0.592 nan 8.310 nan 0.000 0.504 262 N N -0.147 118.680 118.700 0.212 0.000 2.747 262 N HA -0.176 5.019 4.740 0.757 0.000 0.249 262 N C -0.032 175.588 175.510 0.183 0.000 1.107 262 N CA 0.750 53.896 53.050 0.160 0.000 0.707 262 N CB -2.282 36.262 38.487 0.095 0.000 1.054 262 N HN 0.546 nan 8.380 nan 0.000 0.555 263 F N 1.091 121.112 119.950 0.119 0.000 2.102 263 F HA -0.222 4.758 4.527 0.755 0.000 0.298 263 F C 2.435 178.284 175.800 0.082 0.000 1.105 263 F CA 1.894 59.960 58.000 0.110 0.000 1.239 263 F CB -0.142 38.957 39.000 0.165 0.000 0.991 263 F HN 0.301 nan 8.300 nan 0.000 0.474 264 S N -1.218 114.705 115.700 0.373 0.000 2.402 264 S HA -0.167 4.758 4.470 0.757 0.000 0.229 264 S C 2.107 176.718 174.600 0.019 0.000 1.021 264 S CA 1.257 59.589 58.200 0.221 0.000 0.974 264 S CB -0.809 62.516 63.200 0.209 0.000 0.800 264 S HN 0.347 nan 8.310 nan 0.000 0.484 265 S N 2.194 117.895 115.700 0.002 0.000 2.368 265 S HA -0.031 4.894 4.470 0.757 0.000 0.225 265 S C 1.906 176.451 174.600 -0.092 0.000 1.030 265 S CA 1.375 59.539 58.200 -0.060 0.000 0.999 265 S CB -0.270 62.920 63.200 -0.016 0.000 0.844 265 S HN 0.622 nan 8.310 nan 0.000 0.459 266 K N 0.618 120.956 120.400 -0.104 0.000 2.097 266 K HA 0.097 4.871 4.320 0.757 0.000 0.205 266 K C 1.902 178.398 176.600 -0.174 0.000 1.050 266 K CA 0.947 57.143 56.287 -0.151 0.000 0.938 266 K CB -0.220 32.154 32.500 -0.210 0.000 0.718 266 K HN 0.260 nan 8.250 nan 0.000 0.442 267 I N 0.827 121.278 120.570 -0.197 0.000 2.614 267 I HA -0.208 4.416 4.170 0.757 0.000 0.258 267 I C 1.520 177.627 176.117 -0.016 0.000 1.189 267 I CA 1.026 62.262 61.300 -0.105 0.000 1.462 267 I CB 0.247 38.219 38.000 -0.047 0.000 1.092 267 I HN 0.115 nan 8.210 nan 0.000 0.442 268 L N -0.758 120.416 121.223 -0.082 0.000 2.556 268 L HA 0.336 5.130 4.340 0.757 0.000 0.226 268 L C 1.275 178.021 176.870 -0.208 0.000 1.089 268 L CA 0.531 55.287 54.840 -0.140 0.000 0.864 268 L CB 0.165 42.097 42.059 -0.211 0.000 1.067 268 L HN 0.297 nan 8.230 nan 0.000 0.477 269 G N 0.457 109.152 108.800 -0.174 0.000 2.207 269 G HA2 -0.222 4.192 3.960 0.757 0.000 0.216 269 G HA3 -0.222 4.192 3.960 0.757 0.000 0.216 269 G C 0.297 175.078 174.900 -0.199 0.000 1.053 269 G CA 0.146 45.156 45.100 -0.151 0.000 0.764 269 G HN 0.396 nan 8.290 nan 0.000 0.495 270 E N -2.847 117.237 120.200 -0.193 0.000 4.217 270 E HA -0.172 4.632 4.350 0.757 0.000 0.365 270 E C 1.368 177.827 176.600 -0.234 0.000 0.647 270 E CA 0.845 57.173 56.400 -0.120 0.000 1.399 270 E CB -1.479 28.268 29.700 0.079 0.000 1.766 270 E HN 1.697 nan 8.360 nan 0.000 0.394 271 G N 0.894 109.263 108.800 -0.719 0.000 2.594 271 G HA2 0.232 4.647 3.960 0.757 0.000 0.243 271 G HA3 0.232 4.647 3.960 0.757 0.000 0.243 271 G C 0.141 174.898 174.900 -0.238 0.000 1.229 271 G CA 0.633 45.183 45.100 -0.916 0.000 0.843 271 G HN 0.498 nan 8.290 nan 0.000 0.578 272 W N 0.000 121.268 121.300 -0.053 0.000 2.388 272 W HA 0.000 4.647 4.660 -0.022 0.000 0.303 272 W CA 0.000 57.323 57.345 -0.037 0.000 1.226 272 W CB 0.000 29.445 29.460 -0.025 0.000 1.126 272 W HN 0.000 nan 8.180 nan 0.000 0.535