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 1bjr_1_E DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 0.000 177.249 177.584 -0.559 0.000 1.274 1 A CA 0.000 51.768 52.037 -0.449 0.000 0.836 1 A CB 0.000 18.552 19.000 -0.747 0.000 0.831 2 A N 1.106 123.710 122.820 -0.359 0.000 2.385 2 A HA 0.698 5.036 4.320 0.029 0.000 0.290 2 A C -0.554 176.911 177.584 -0.198 0.000 1.094 2 A CA -0.134 51.705 52.037 -0.330 0.000 0.729 2 A CB 1.051 19.961 19.000 -0.150 0.000 1.194 2 A HN 1.319 nan 8.150 nan 0.000 0.442 3 Q N 2.414 122.143 119.800 -0.119 0.000 2.349 3 Q HA 0.415 4.772 4.340 0.029 0.000 0.254 3 Q C -0.470 175.491 176.000 -0.065 0.000 0.980 3 Q CA -0.112 55.688 55.803 -0.005 0.000 0.924 3 Q CB 0.797 29.615 28.738 0.132 0.000 1.209 3 Q HN 0.574 nan 8.270 nan 0.000 0.445 4 T N 4.142 118.660 114.554 -0.059 0.000 2.869 4 T HA 0.167 4.534 4.350 0.029 0.000 0.295 4 T C -0.211 174.475 174.700 -0.022 0.000 0.987 4 T CA 0.253 62.324 62.100 -0.048 0.000 1.109 4 T CB -0.036 68.814 68.868 -0.031 0.000 0.932 4 T HN 1.033 nan 8.240 nan 0.000 0.518 5 N N 0.993 119.688 118.700 -0.008 0.000 2.783 5 N HA -0.148 4.610 4.740 0.029 0.000 0.247 5 N C -0.522 174.994 175.510 0.010 0.000 1.089 5 N CA 0.296 53.351 53.050 0.009 0.000 0.690 5 N CB -0.960 37.531 38.487 0.007 0.000 0.991 5 N HN 0.723 nan 8.380 nan 0.000 0.552 6 A N 0.318 123.145 122.820 0.013 0.000 2.316 6 A HA 0.644 4.982 4.320 0.029 0.000 0.284 6 A C -1.841 175.757 177.584 0.022 0.000 1.115 6 A CA -1.175 50.863 52.037 0.002 0.000 0.812 6 A CB 0.421 19.432 19.000 0.019 0.000 1.064 6 A HN 0.034 nan 8.150 nan 0.000 0.489 7 P HA -0.131 nan 4.420 nan 0.000 0.268 7 P C 1.096 178.409 177.300 0.022 0.000 1.189 7 P CA 0.024 63.146 63.100 0.037 0.000 0.771 7 P CB 0.236 31.945 31.700 0.016 0.000 0.822 8 W N 2.273 123.569 121.300 -0.006 0.000 2.335 8 W HA -0.129 4.550 4.660 0.031 0.000 0.311 8 W C 1.361 177.854 176.519 -0.045 0.000 1.213 8 W CA 1.552 58.878 57.345 -0.031 0.000 1.274 8 W CB -1.953 27.474 29.460 -0.055 0.000 1.148 8 W HN 0.402 nan 8.180 nan 0.000 0.498 9 G N 1.873 110.122 108.800 -0.919 0.000 2.443 9 G HA2 -0.135 3.843 3.960 0.029 0.000 0.219 9 G HA3 -0.135 3.843 3.960 0.029 0.000 0.219 9 G C 1.831 176.477 174.900 -0.424 0.000 1.131 9 G CA 0.951 45.429 45.100 -1.036 0.000 0.775 9 G HN 0.263 nan 8.290 nan 0.000 0.547 10 L N 0.551 121.577 121.223 -0.328 0.000 1.994 10 L HA -0.074 4.283 4.340 0.029 0.000 0.208 10 L C 3.391 180.076 176.870 -0.308 0.000 1.071 10 L CA 1.271 55.791 54.840 -0.533 0.000 0.745 10 L CB -0.593 41.037 42.059 -0.715 0.000 0.892 10 L HN 0.314 nan 8.230 nan 0.000 0.431 11 A N -0.096 122.690 122.820 -0.056 0.000 1.972 11 A HA -0.242 4.096 4.320 0.029 0.000 0.219 11 A C 2.316 180.007 177.584 0.179 0.000 1.169 11 A CA 1.662 53.780 52.037 0.135 0.000 0.635 11 A CB -0.461 18.615 19.000 0.126 0.000 0.810 11 A HN 0.259 nan 8.150 nan 0.000 0.446 12 R N -0.563 120.015 120.500 0.130 0.000 2.148 12 R HA 0.057 4.415 4.340 0.029 0.000 0.223 12 R C 1.416 177.816 176.300 0.167 0.000 1.088 12 R CA 1.072 57.272 56.100 0.167 0.000 0.985 12 R CB -0.699 29.734 30.300 0.220 0.000 0.880 12 R HN 0.410 nan 8.270 nan 0.000 0.451 13 I N 0.199 120.849 120.570 0.134 0.000 2.761 13 I HA -0.089 4.099 4.170 0.029 0.000 0.261 13 I C 1.082 177.435 176.117 0.394 0.000 1.198 13 I CA 1.185 62.610 61.300 0.209 0.000 1.482 13 I CB -0.021 38.025 38.000 0.076 0.000 1.100 13 I HN 0.199 nan 8.210 nan 0.000 0.445 14 S N -2.425 113.535 115.700 0.434 0.000 2.602 14 S HA 0.336 4.823 4.470 0.029 0.000 0.240 14 S C 0.587 175.543 174.600 0.593 0.000 0.992 14 S CA -0.309 58.194 58.200 0.506 0.000 0.971 14 S CB -0.091 63.382 63.200 0.454 0.000 0.855 14 S HN 0.214 nan 8.310 nan 0.000 0.481 15 S N 0.023 116.015 115.700 0.486 0.000 2.595 15 S HA 0.565 5.052 4.470 0.029 0.000 0.281 15 S C 0.418 175.004 174.600 -0.025 0.000 1.117 15 S CA -0.014 58.353 58.200 0.279 0.000 0.873 15 S CB 1.700 65.036 63.200 0.227 0.000 1.108 15 S HN 0.147 nan 8.310 nan 0.000 0.477 16 T N 1.250 115.743 114.554 -0.102 0.000 3.037 16 T HA 0.324 4.692 4.350 0.029 0.000 0.251 16 T C 0.438 175.071 174.700 -0.113 0.000 1.079 16 T CA 0.803 62.751 62.100 -0.254 0.000 1.067 16 T CB -0.460 68.294 68.868 -0.191 0.000 0.948 16 T HN 0.791 nan 8.240 nan 0.000 0.496 17 S N 1.610 117.292 115.700 -0.029 0.000 2.638 17 S HA 0.810 5.297 4.470 0.029 0.000 0.302 17 S C -3.099 171.516 174.600 0.024 0.000 1.096 17 S CA -1.603 56.594 58.200 -0.006 0.000 0.953 17 S CB 1.873 65.077 63.200 0.006 0.000 1.107 17 S HN 0.082 nan 8.310 nan 0.000 0.503 18 P HA 0.522 nan 4.420 nan 0.000 0.279 18 P C 0.906 178.210 177.300 0.007 0.000 1.276 18 P CA 0.273 63.378 63.100 0.008 0.000 0.801 18 P CB 0.161 31.838 31.700 -0.037 0.000 1.127 19 G N -1.391 107.400 108.800 -0.016 0.000 2.179 19 G HA2 -0.209 3.769 3.960 0.029 0.000 0.260 19 G HA3 -0.209 3.769 3.960 0.029 0.000 0.260 19 G C 0.333 175.256 174.900 0.038 0.000 0.977 19 G CA 0.558 45.653 45.100 -0.008 0.000 0.641 19 G HN 0.908 nan 8.290 nan 0.000 0.533 20 T N -1.904 112.694 114.554 0.073 0.000 2.882 20 T HA 0.650 5.017 4.350 0.029 0.000 0.287 20 T C 1.200 175.961 174.700 0.103 0.000 1.014 20 T CA 0.736 62.896 62.100 0.101 0.000 1.049 20 T CB 1.858 70.811 68.868 0.142 0.000 1.001 20 T HN 1.272 nan 8.240 nan 0.000 0.525 21 S N -0.456 115.297 115.700 0.089 0.000 2.733 21 S HA 0.241 4.729 4.470 0.029 0.000 0.247 21 S C 0.264 174.887 174.600 0.039 0.000 1.043 21 S CA -0.481 57.762 58.200 0.072 0.000 1.066 21 S CB 0.213 63.447 63.200 0.056 0.000 1.045 21 S HN 0.763 nan 8.310 nan 0.000 0.586 22 T N 2.504 117.064 114.554 0.009 0.000 2.824 22 T HA 0.443 4.810 4.350 0.029 0.000 0.280 22 T C -1.648 172.950 174.700 -0.171 0.000 0.995 22 T CA -0.258 61.760 62.100 -0.137 0.000 1.009 22 T CB 0.968 69.658 68.868 -0.297 0.000 0.955 22 T HN 0.327 nan 8.240 nan 0.000 0.452 23 Y N 3.620 123.728 120.300 -0.320 0.000 2.335 23 Y HA 0.498 5.066 4.550 0.029 0.000 0.339 23 Y C -1.582 174.122 175.900 -0.327 0.000 0.987 23 Y CA -2.001 55.966 58.100 -0.221 0.000 1.140 23 Y CB 0.211 38.606 38.460 -0.108 0.000 1.173 23 Y HN 0.548 nan 8.280 nan 0.000 0.486 24 Y N 7.495 127.623 120.300 -0.287 0.000 2.331 24 Y HA 0.486 5.054 4.550 0.029 0.000 0.338 24 Y C -0.854 174.408 175.900 -1.063 0.000 0.992 24 Y CA -0.686 57.016 58.100 -0.664 0.000 1.121 24 Y CB 0.898 39.136 38.460 -0.370 0.000 1.184 24 Y HN 0.569 nan 8.280 nan 0.000 0.469 25 Y N -0.940 118.594 120.300 -1.277 0.000 2.641 25 Y HA 0.473 5.041 4.550 0.030 0.000 0.333 25 Y C -1.555 174.065 175.900 -0.466 0.000 1.174 25 Y CA -1.975 55.571 58.100 -0.924 0.000 1.057 25 Y CB 0.885 38.786 38.460 -0.932 0.000 1.322 25 Y HN 0.490 nan 8.280 nan 0.000 0.457 26 D N 2.036 122.559 120.400 0.206 0.000 2.424 26 D HA 0.083 4.741 4.640 0.029 0.000 0.244 26 D C 1.050 177.477 176.300 0.212 0.000 1.134 26 D CA 0.092 54.254 54.000 0.270 0.000 0.881 26 D CB 1.112 42.106 40.800 0.323 0.000 1.191 26 D HN 0.640 nan 8.370 nan 0.000 0.445 27 E N 1.787 122.020 120.200 0.054 0.000 2.333 27 E HA -0.189 4.179 4.350 0.029 0.000 0.198 27 E C 1.593 178.283 176.600 0.150 0.000 1.007 27 E CA 0.644 57.093 56.400 0.083 0.000 0.845 27 E CB -0.511 29.190 29.700 0.002 0.000 0.766 27 E HN 0.482 nan 8.360 nan 0.000 0.507 28 S N 1.709 117.491 115.700 0.137 0.000 2.400 28 S HA 0.001 4.488 4.470 0.029 0.000 0.232 28 S C 1.666 176.352 174.600 0.144 0.000 1.025 28 S CA 0.963 59.222 58.200 0.099 0.000 0.993 28 S CB -0.549 62.674 63.200 0.037 0.000 0.808 28 S HN 0.564 nan 8.310 nan 0.000 0.478 29 A N 0.695 123.679 122.820 0.273 0.000 2.715 29 A HA 0.090 4.427 4.320 0.029 0.000 0.301 29 A C 1.577 179.273 177.584 0.187 0.000 1.515 29 A CA 1.036 53.245 52.037 0.286 0.000 0.816 29 A CB -2.352 16.766 19.000 0.197 0.000 1.004 29 A HN 2.319 nan 8.150 nan 0.000 0.483 30 G N -2.034 106.873 108.800 0.179 0.000 2.153 30 G HA2 -0.261 3.716 3.960 0.029 0.000 0.252 30 G HA3 -0.261 3.716 3.960 0.029 0.000 0.252 30 G C -0.049 174.873 174.900 0.037 0.000 0.994 30 G CA 0.657 45.816 45.100 0.099 0.000 0.698 30 G HN 1.644 nan 8.290 nan 0.000 0.521 31 Q N -0.764 119.055 119.800 0.031 0.000 2.337 31 Q HA 0.423 4.781 4.340 0.029 0.000 0.270 31 Q C 1.472 177.472 176.000 -0.001 0.000 1.002 31 Q CA 0.462 56.270 55.803 0.008 0.000 0.888 31 Q CB 1.062 29.808 28.738 0.013 0.000 1.222 31 Q HN 1.433 nan 8.270 nan 0.000 0.400 32 G N 1.660 110.454 108.800 -0.009 0.000 2.234 32 G HA2 -0.313 3.664 3.960 0.029 0.000 0.235 32 G HA3 -0.313 3.664 3.960 0.029 0.000 0.235 32 G C 0.255 175.154 174.900 -0.001 0.000 0.997 32 G CA 0.180 45.278 45.100 -0.004 0.000 0.623 32 G HN 0.825 nan 8.290 nan 0.000 0.514 33 S N -0.835 114.861 115.700 -0.008 0.000 2.654 33 S HA 0.749 5.237 4.470 0.029 0.000 0.283 33 S C 0.003 174.581 174.600 -0.037 0.000 1.180 33 S CA -0.133 58.067 58.200 0.000 0.000 1.021 33 S CB 2.415 65.622 63.200 0.011 0.000 1.018 33 S HN 0.962 nan 8.310 nan 0.000 0.532 34 c N 1.507 120.098 118.600 -0.013 0.000 2.563 34 c HA 0.767 5.354 4.570 0.029 0.000 0.314 34 c C -0.484 173.583 174.090 -0.037 0.000 1.199 34 c CA -0.663 55.602 56.329 -0.107 0.000 1.564 34 c CB 1.077 43.602 42.510 0.026 0.000 2.173 34 c HN 0.770 nan 8.230 nan 0.000 0.485 35 V N 2.687 122.516 119.914 -0.143 0.000 2.444 35 V HA 0.346 4.483 4.120 0.029 0.000 0.294 35 V C -1.146 174.955 176.094 0.011 0.000 1.022 35 V CA -0.522 61.775 62.300 -0.004 0.000 0.850 35 V CB 1.094 32.901 31.823 -0.026 0.000 0.992 35 V HN 0.801 nan 8.190 nan 0.000 0.426 36 Y N 3.343 123.720 120.300 0.128 0.000 2.383 36 Y HA 0.439 5.025 4.550 0.060 0.000 0.344 36 Y C 0.318 176.279 175.900 0.101 0.000 0.986 36 Y CA -0.382 57.824 58.100 0.176 0.000 1.175 36 Y CB 1.584 40.161 38.460 0.196 0.000 1.152 36 Y HN 0.390 nan 8.280 nan 0.000 0.511 37 V N 6.755 126.788 119.914 0.199 0.000 2.318 37 V HA 0.249 4.386 4.120 0.029 0.000 0.271 37 V C -0.028 176.156 176.094 0.149 0.000 1.030 37 V CA -0.714 61.660 62.300 0.123 0.000 0.844 37 V CB 0.252 32.093 31.823 0.030 0.000 1.015 37 V HN 0.544 nan 8.190 nan 0.000 0.460 38 I N 5.311 125.972 120.570 0.152 0.000 2.325 38 I HA 0.546 4.733 4.170 0.029 0.000 0.291 38 I C 0.188 176.382 176.117 0.128 0.000 1.019 38 I CA 0.748 62.136 61.300 0.147 0.000 1.302 38 I CB 0.859 38.939 38.000 0.133 0.000 1.401 38 I HN 0.720 nan 8.210 nan 0.000 0.485 39 D N 1.197 121.672 120.400 0.125 0.000 4.216 39 D HA -0.001 4.657 4.640 0.029 0.000 0.363 39 D C 0.913 177.263 176.300 0.084 0.000 1.625 39 D CA 0.262 54.332 54.000 0.117 0.000 0.968 39 D CB 0.440 41.328 40.800 0.147 0.000 1.502 39 D HN 0.458 nan 8.370 nan 0.000 0.617 40 T N -1.090 113.504 114.554 0.066 0.000 3.035 40 T HA 0.448 4.816 4.350 0.029 0.000 0.268 40 T C 1.092 175.775 174.700 -0.028 0.000 1.109 40 T CA 1.206 63.296 62.100 -0.017 0.000 1.119 40 T CB -0.221 68.628 68.868 -0.033 0.000 0.900 40 T HN 0.977 nan 8.240 nan 0.000 0.503 41 G N 0.361 109.167 108.800 0.009 0.000 2.353 41 G HA2 0.232 4.209 3.960 0.029 0.000 0.615 41 G HA3 0.232 4.209 3.960 0.029 0.000 0.615 41 G C -1.598 173.283 174.900 -0.032 0.000 1.280 41 G CA -0.684 44.411 45.100 -0.007 0.000 1.000 41 G HN 0.503 nan 8.290 nan 0.000 0.516 42 I N 0.101 120.642 120.570 -0.050 0.000 2.569 42 I HA 0.342 4.529 4.170 0.029 0.000 0.290 42 I C 0.072 176.164 176.117 -0.041 0.000 1.088 42 I CA -0.628 60.622 61.300 -0.083 0.000 1.047 42 I CB 2.327 40.209 38.000 -0.197 0.000 1.237 42 I HN 0.686 nan 8.210 nan 0.000 0.421 43 E N 4.900 125.123 120.200 0.040 0.000 1.791 43 E HA 0.215 4.582 4.350 0.029 0.000 0.263 43 E C 0.956 177.672 176.600 0.194 0.000 1.213 43 E CA -0.057 56.407 56.400 0.107 0.000 0.991 43 E CB 0.814 30.603 29.700 0.148 0.000 1.068 43 E HN 0.786 nan 8.360 nan 0.000 0.417 44 A N 3.134 125.999 122.820 0.075 0.000 2.125 44 A HA -0.161 4.176 4.320 0.029 0.000 0.219 44 A C 2.025 179.727 177.584 0.198 0.000 1.156 44 A CA 1.501 53.579 52.037 0.068 0.000 0.671 44 A CB -0.225 18.776 19.000 0.001 0.000 0.794 44 A HN 0.615 nan 8.150 nan 0.000 0.459 45 S N -1.561 114.243 115.700 0.172 0.000 2.593 45 S HA 0.026 4.514 4.470 0.029 0.000 0.217 45 S C 0.527 175.221 174.600 0.158 0.000 0.966 45 S CA -0.175 58.104 58.200 0.131 0.000 0.914 45 S CB -0.739 62.497 63.200 0.060 0.000 0.776 45 S HN 0.671 nan 8.310 nan 0.000 0.523 46 H N 3.262 122.433 119.070 0.168 0.000 3.046 46 H HA 0.167 4.740 4.556 0.029 0.000 0.303 46 H C -1.732 173.569 175.328 -0.046 0.000 1.002 46 H CA -1.429 54.640 56.048 0.035 0.000 1.460 46 H CB 0.908 30.637 29.762 -0.055 0.000 1.493 46 H HN 0.109 nan 8.280 nan 0.000 0.559 47 P HA -0.160 nan 4.420 nan 0.000 0.225 47 P C 1.001 178.314 177.300 0.022 0.000 1.148 47 P CA 0.855 64.004 63.100 0.082 0.000 0.779 47 P CB 0.329 32.053 31.700 0.039 0.000 0.780 48 E N -1.450 118.726 120.200 -0.041 0.000 2.333 48 E HA -0.101 4.266 4.350 0.029 0.000 0.198 48 E C 1.215 177.556 176.600 -0.431 0.000 1.007 48 E CA 0.923 57.117 56.400 -0.343 0.000 0.845 48 E CB -0.365 28.947 29.700 -0.646 0.000 0.766 48 E HN 0.358 nan 8.360 nan 0.000 0.507 49 F N 0.581 120.528 119.950 -0.005 0.000 2.698 49 F HA 0.083 4.631 4.527 0.034 0.000 0.295 49 F C 0.735 176.517 175.800 -0.029 0.000 1.124 49 F CA 0.208 58.186 58.000 -0.037 0.000 1.426 49 F CB -0.113 38.868 39.000 -0.032 0.000 1.120 49 F HN -0.077 nan 8.300 nan 0.000 0.583 50 E N -0.345 119.926 120.200 0.118 0.000 2.440 50 E HA -0.242 4.126 4.350 0.029 0.000 0.246 50 E C 1.356 177.997 176.600 0.068 0.000 1.165 50 E CA 0.316 56.758 56.400 0.069 0.000 0.726 50 E CB -1.985 27.733 29.700 0.031 0.000 1.271 50 E HN 0.577 nan 8.360 nan 0.000 0.397 51 G N -0.211 108.644 108.800 0.092 0.000 2.162 51 G HA2 -0.406 3.572 3.960 0.029 0.000 0.260 51 G HA3 -0.406 3.572 3.960 0.029 0.000 0.260 51 G C 0.707 175.622 174.900 0.026 0.000 0.976 51 G CA 0.555 45.689 45.100 0.056 0.000 0.655 51 G HN 0.401 nan 8.290 nan 0.000 0.533 52 R N -0.077 120.441 120.500 0.029 0.000 2.312 52 R HA 0.537 4.894 4.340 0.029 0.000 0.205 52 R C 1.253 177.462 176.300 -0.152 0.000 0.904 52 R CA 0.706 56.775 56.100 -0.051 0.000 1.052 52 R CB 0.518 30.800 30.300 -0.031 0.000 1.014 52 R HN 0.540 nan 8.270 nan 0.000 0.503 53 A N 1.174 123.912 122.820 -0.137 0.000 2.320 53 A HA 0.508 4.845 4.320 0.029 0.000 0.334 53 A C -0.842 176.642 177.584 -0.167 0.000 1.147 53 A CA -0.360 51.488 52.037 -0.315 0.000 0.820 53 A CB 1.409 19.998 19.000 -0.685 0.000 1.218 53 A HN 0.125 nan 8.150 nan 0.000 0.482 54 Q N 1.460 121.180 119.800 -0.134 0.000 2.443 54 Q HA 0.315 4.672 4.340 0.029 0.000 0.258 54 Q C -1.756 174.278 176.000 0.057 0.000 0.967 54 Q CA -0.690 55.118 55.803 0.008 0.000 0.951 54 Q CB 1.224 30.026 28.738 0.106 0.000 1.459 54 Q HN 0.722 nan 8.270 nan 0.000 0.415 55 M N 3.826 123.445 119.600 0.031 0.000 2.184 55 M HA 0.140 4.637 4.480 0.029 0.000 0.351 55 M C 0.223 176.549 176.300 0.043 0.000 1.395 55 M CA 0.187 55.505 55.300 0.031 0.000 1.117 55 M CB 1.088 33.690 32.600 0.004 0.000 1.708 55 M HN 0.651 nan 8.290 nan 0.000 0.468 56 V N 3.199 123.145 119.914 0.053 0.000 3.572 56 V HA 0.164 4.301 4.120 0.029 0.000 0.260 56 V C -0.015 176.036 176.094 -0.072 0.000 1.324 56 V CA 0.759 63.093 62.300 0.056 0.000 1.068 56 V CB 0.544 32.452 31.823 0.141 0.000 0.837 56 V HN 0.886 nan 8.190 nan 0.000 0.450 57 K N 0.088 120.385 120.400 -0.171 0.000 2.583 57 K HA 0.486 4.823 4.320 0.029 0.000 0.260 57 K C -1.109 175.313 176.600 -0.297 0.000 0.931 57 K CA -0.057 55.975 56.287 -0.424 0.000 0.849 57 K CB 1.856 33.727 32.500 -1.049 0.000 1.347 57 K HN 0.123 nan 8.250 nan 0.000 0.425 58 T N 1.707 116.051 114.554 -0.350 0.000 2.907 58 T HA 0.391 4.759 4.350 0.029 0.000 0.292 58 T C -0.344 174.032 174.700 -0.540 0.000 1.043 58 T CA -0.483 61.495 62.100 -0.204 0.000 1.003 58 T CB 0.921 69.777 68.868 -0.020 0.000 1.084 58 T HN 0.477 nan 8.240 nan 0.000 0.483 59 Y N -0.282 119.901 120.300 -0.195 0.000 2.607 59 Y HA 0.419 4.973 4.550 0.006 0.000 0.266 59 Y C -0.453 174.994 175.900 -0.754 0.000 1.178 59 Y CA -0.623 57.213 58.100 -0.439 0.000 1.226 59 Y CB 0.045 38.228 38.460 -0.461 0.000 1.144 59 Y HN 0.589 nan 8.280 nan 0.000 0.528 60 Y N -3.049 117.288 120.300 0.061 0.000 2.693 60 Y HA 0.219 4.790 4.550 0.035 0.000 0.331 60 Y C 0.549 176.543 175.900 0.157 0.000 1.092 60 Y CA -2.004 56.153 58.100 0.095 0.000 1.131 60 Y CB 0.193 38.632 38.460 -0.036 0.000 1.318 60 Y HN -0.117 nan 8.280 nan 0.000 0.510 61 Y N -1.537 118.850 120.300 0.145 0.000 2.373 61 Y HA 0.108 4.674 4.550 0.026 0.000 0.293 61 Y C 1.048 176.977 175.900 0.049 0.000 1.129 61 Y CA -0.167 57.969 58.100 0.060 0.000 1.226 61 Y CB -0.810 37.678 38.460 0.046 0.000 1.000 61 Y HN 0.220 nan 8.280 nan 0.000 0.549 62 S N -0.025 115.746 115.700 0.119 0.000 2.482 62 S HA 0.394 4.881 4.470 0.029 0.000 0.303 62 S C 0.739 175.365 174.600 0.043 0.000 1.091 62 S CA -0.355 57.872 58.200 0.045 0.000 1.057 62 S CB 0.945 64.127 63.200 -0.030 0.000 1.031 62 S HN 0.308 nan 8.310 nan 0.000 0.485 63 S N 3.177 118.888 115.700 0.019 0.000 2.634 63 S HA 0.179 4.666 4.470 0.029 0.000 0.221 63 S C 0.377 174.971 174.600 -0.009 0.000 0.952 63 S CA -0.557 57.647 58.200 0.007 0.000 0.930 63 S CB -0.279 62.914 63.200 -0.011 0.000 0.780 63 S HN 0.710 nan 8.310 nan 0.000 0.498 64 R N 0.338 120.823 120.500 -0.025 0.000 2.643 64 R HA 0.619 4.976 4.340 0.029 0.000 0.272 64 R C -0.981 175.276 176.300 -0.071 0.000 0.995 64 R CA -0.656 55.419 56.100 -0.041 0.000 1.032 64 R CB 0.055 30.332 30.300 -0.038 0.000 1.126 64 R HN -0.018 nan 8.270 nan 0.000 0.505 65 D N 1.169 121.522 120.400 -0.078 0.000 2.365 65 D HA 0.228 4.886 4.640 0.029 0.000 0.237 65 D C 0.195 176.409 176.300 -0.144 0.000 1.190 65 D CA -0.162 53.769 54.000 -0.116 0.000 0.867 65 D CB 0.964 41.692 40.800 -0.120 0.000 1.050 65 D HN 0.797 nan 8.370 nan 0.000 0.491 66 G N 3.565 112.275 108.800 -0.150 0.000 3.502 66 G HA2 -0.083 3.894 3.960 0.029 0.000 0.267 66 G HA3 -0.083 3.894 3.960 0.029 0.000 0.267 66 G C 0.936 175.751 174.900 -0.141 0.000 1.090 66 G CA -0.317 44.701 45.100 -0.137 0.000 0.795 66 G HN 0.486 nan 8.290 nan 0.000 0.535 67 N N 0.068 118.659 118.700 -0.181 0.000 2.684 67 N HA 0.165 4.923 4.740 0.029 0.000 0.220 67 N C 1.697 176.986 175.510 -0.368 0.000 1.037 67 N CA 1.569 54.520 53.050 -0.165 0.000 0.975 67 N CB 0.600 39.015 38.487 -0.121 0.000 1.426 67 N HN 0.317 nan 8.380 nan 0.000 0.450 68 G N 0.618 109.086 108.800 -0.553 0.000 2.352 68 G HA2 -0.239 3.739 3.960 0.029 0.000 0.204 68 G HA3 -0.239 3.739 3.960 0.029 0.000 0.204 68 G C 0.912 175.315 174.900 -0.828 0.000 1.004 68 G CA 0.520 44.869 45.100 -1.251 0.000 0.648 68 G HN 0.566 nan 8.290 nan 0.000 0.491 69 H N 1.311 120.074 119.070 -0.512 0.000 2.253 69 H HA -0.117 4.455 4.556 0.027 0.000 0.296 69 H C 2.821 178.111 175.328 -0.062 0.000 1.067 69 H CA 3.007 58.983 56.048 -0.121 0.000 1.245 69 H CB -0.868 28.869 29.762 -0.040 0.000 1.364 69 H HN 0.461 nan 8.280 nan 0.000 0.494 70 G N -0.372 108.439 108.800 0.018 0.000 2.597 70 G HA2 -0.363 3.615 3.960 0.029 0.000 0.222 70 G HA3 -0.363 3.615 3.960 0.029 0.000 0.222 70 G C 1.790 176.652 174.900 -0.063 0.000 1.135 70 G CA 1.868 46.964 45.100 -0.006 0.000 0.759 70 G HN 0.507 nan 8.290 nan 0.000 0.595 71 T N -0.552 113.956 114.554 -0.077 0.000 2.746 71 T HA -0.106 4.261 4.350 0.029 0.000 0.267 71 T C 1.987 176.722 174.700 0.057 0.000 1.039 71 T CA 1.257 63.364 62.100 0.012 0.000 1.142 71 T CB -0.359 68.507 68.868 -0.003 0.000 0.866 71 T HN 0.470 nan 8.240 nan 0.000 0.444 72 H N 0.354 119.389 119.070 -0.059 0.000 2.293 72 H HA -0.095 4.478 4.556 0.028 0.000 0.300 72 H C 2.394 177.673 175.328 -0.081 0.000 1.082 72 H CA 1.722 57.766 56.048 -0.007 0.000 1.308 72 H CB -0.493 29.329 29.762 0.100 0.000 1.375 72 H HN 0.349 nan 8.280 nan 0.000 0.495 73 C N 1.052 120.344 119.300 -0.013 0.000 2.413 73 C HA -0.110 4.367 4.460 0.029 0.000 0.277 73 C C 3.231 178.177 174.990 -0.074 0.000 1.228 73 C CA 1.198 60.176 59.018 -0.067 0.000 1.731 73 C CB -1.348 26.323 27.740 -0.115 0.000 2.042 73 C HN 0.709 nan 8.230 nan 0.000 0.468 74 A N 0.479 123.269 122.820 -0.051 0.000 2.076 74 A HA 0.044 4.381 4.320 0.029 0.000 0.220 74 A C 2.297 179.914 177.584 0.055 0.000 1.160 74 A CA 2.009 54.014 52.037 -0.053 0.000 0.653 74 A CB -0.956 17.952 19.000 -0.153 0.000 0.801 74 A HN 0.627 nan 8.150 nan 0.000 0.455 75 G N -1.722 107.120 108.800 0.069 0.000 2.430 75 G HA2 -0.020 3.957 3.960 0.029 0.000 0.216 75 G HA3 -0.020 3.957 3.960 0.029 0.000 0.216 75 G C 1.456 176.293 174.900 -0.105 0.000 1.146 75 G CA 1.344 46.465 45.100 0.035 0.000 0.793 75 G HN 0.416 nan 8.290 nan 0.000 0.537 76 T N 0.822 115.245 114.554 -0.218 0.000 2.951 76 T HA -0.034 4.334 4.350 0.029 0.000 0.268 76 T C 2.539 177.055 174.700 -0.307 0.000 1.073 76 T CA 0.924 62.817 62.100 -0.345 0.000 1.134 76 T CB 0.025 68.599 68.868 -0.490 0.000 0.884 76 T HN 0.074 nan 8.240 nan 0.000 0.479 77 V N 0.582 120.386 119.914 -0.182 0.000 2.283 77 V HA 0.118 4.256 4.120 0.029 0.000 0.243 77 V C 2.288 178.319 176.094 -0.106 0.000 1.039 77 V CA 1.899 64.120 62.300 -0.131 0.000 1.016 77 V CB -0.519 31.254 31.823 -0.083 0.000 0.650 77 V HN 0.566 nan 8.190 nan 0.000 0.449 78 G N -0.562 108.208 108.800 -0.051 0.000 4.399 78 G HA2 0.184 4.162 3.960 0.029 0.000 0.268 78 G HA3 0.184 4.162 3.960 0.029 0.000 0.268 78 G C 0.321 175.251 174.900 0.049 0.000 1.038 78 G CA 0.630 45.717 45.100 -0.021 0.000 0.811 78 G HN 0.527 nan 8.290 nan 0.000 0.408 79 S N -0.360 115.367 115.700 0.045 0.000 2.589 79 S HA 0.246 4.733 4.470 0.029 0.000 0.265 79 S C 1.472 175.973 174.600 -0.165 0.000 1.342 79 S CA -0.119 58.025 58.200 -0.093 0.000 1.005 79 S CB 1.834 64.893 63.200 -0.235 0.000 0.909 79 S HN 0.305 nan 8.310 nan 0.000 0.555 80 R N 0.234 120.608 120.500 -0.210 0.000 2.092 80 R HA -0.069 4.288 4.340 0.029 0.000 0.231 80 R C 1.448 177.566 176.300 -0.302 0.000 1.119 80 R CA 1.810 57.788 56.100 -0.204 0.000 0.970 80 R CB -0.825 29.384 30.300 -0.151 0.000 0.864 80 R HN 0.827 nan 8.270 nan 0.000 0.440 81 T N -0.787 113.457 114.554 -0.517 0.000 3.039 81 T HA 0.045 4.412 4.350 0.029 0.000 0.250 81 T C 0.610 174.793 174.700 -0.862 0.000 1.052 81 T CA 0.591 62.233 62.100 -0.763 0.000 1.125 81 T CB 0.025 68.209 68.868 -1.140 0.000 0.908 81 T HN 0.258 nan 8.240 nan 0.000 0.473 82 Y N 1.277 121.447 120.300 -0.216 0.000 2.449 82 Y HA 0.496 5.063 4.550 0.028 0.000 0.254 82 Y C 1.537 177.250 175.900 -0.312 0.000 1.140 82 Y CA -1.394 56.551 58.100 -0.259 0.000 1.272 82 Y CB -0.136 38.154 38.460 -0.285 0.000 1.114 82 Y HN 0.109 nan 8.280 nan 0.000 0.525 83 G N -0.196 108.469 108.800 -0.225 0.000 2.395 83 G HA2 0.374 4.351 3.960 0.029 0.000 0.283 83 G HA3 0.374 4.351 3.960 0.029 0.000 0.283 83 G C 0.712 175.432 174.900 -0.300 0.000 1.178 83 G CA -0.311 44.650 45.100 -0.232 0.000 0.837 83 G HN 0.047 nan 8.290 nan 0.000 0.518 84 V N 2.030 121.762 119.914 -0.304 0.000 2.323 84 V HA 0.029 4.166 4.120 0.029 0.000 0.244 84 V C 2.045 178.026 176.094 -0.187 0.000 1.041 84 V CA 2.088 64.219 62.300 -0.281 0.000 1.025 84 V CB -0.361 31.326 31.823 -0.226 0.000 0.656 84 V HN 0.821 nan 8.190 nan 0.000 0.451 85 A N -0.326 122.419 122.820 -0.125 0.000 2.838 85 A HA 0.372 4.710 4.320 0.029 0.000 0.337 85 A C 0.978 178.520 177.584 -0.069 0.000 1.383 85 A CA -0.423 51.587 52.037 -0.045 0.000 0.985 85 A CB -0.023 18.996 19.000 0.031 0.000 1.157 85 A HN 0.420 nan 8.150 nan 0.000 0.497 86 K N 0.380 120.706 120.400 -0.122 0.000 2.515 86 K HA -0.063 4.275 4.320 0.029 0.000 0.196 86 K C 0.761 177.335 176.600 -0.043 0.000 1.038 86 K CA 1.110 57.329 56.287 -0.113 0.000 0.967 86 K CB 0.087 32.478 32.500 -0.183 0.000 0.780 86 K HN 0.529 nan 8.250 nan 0.000 0.483 87 K N -0.027 120.366 120.400 -0.012 0.000 2.536 87 K HA 0.068 4.406 4.320 0.029 0.000 0.203 87 K C -0.067 176.521 176.600 -0.020 0.000 1.063 87 K CA -0.113 56.173 56.287 -0.002 0.000 1.063 87 K CB 1.381 33.896 32.500 0.025 0.000 0.843 87 K HN -0.060 nan 8.250 nan 0.000 0.521 88 T N 0.334 114.867 114.554 -0.034 0.000 2.788 88 T HA 0.075 4.443 4.350 0.029 0.000 0.287 88 T C -0.371 174.245 174.700 -0.140 0.000 1.007 88 T CA -0.231 61.828 62.100 -0.067 0.000 1.005 88 T CB 0.934 69.769 68.868 -0.055 0.000 1.012 88 T HN 0.089 nan 8.240 nan 0.000 0.530 89 Q N 1.959 121.622 119.800 -0.228 0.000 2.271 89 Q HA 0.560 4.918 4.340 0.029 0.000 0.258 89 Q C -1.529 174.090 176.000 -0.636 0.000 0.936 89 Q CA -0.352 55.202 55.803 -0.416 0.000 0.909 89 Q CB 0.773 29.240 28.738 -0.451 0.000 1.253 89 Q HN 0.608 nan 8.270 nan 0.000 0.440 90 L N 4.505 125.341 121.223 -0.645 0.000 2.296 90 L HA 0.564 4.921 4.340 0.029 0.000 0.286 90 L C -1.011 175.473 176.870 -0.642 0.000 1.023 90 L CA -0.684 53.806 54.840 -0.584 0.000 0.812 90 L CB 0.819 42.609 42.059 -0.448 0.000 1.223 90 L HN 0.620 nan 8.230 nan 0.000 0.421 91 F N 0.849 120.624 119.950 -0.291 0.000 2.467 91 F HA 0.583 5.131 4.527 0.036 0.000 0.336 91 F C 0.791 176.524 175.800 -0.110 0.000 1.123 91 F CA -1.136 56.696 58.000 -0.279 0.000 0.964 91 F CB 1.945 40.554 39.000 -0.651 0.000 1.136 91 F HN 0.370 nan 8.300 nan 0.000 0.447 92 G N 2.025 110.908 108.800 0.138 0.000 2.332 92 G HA2 0.542 4.519 3.960 0.029 0.000 0.310 92 G HA3 0.542 4.519 3.960 0.029 0.000 0.310 92 G C -1.452 173.538 174.900 0.150 0.000 1.123 92 G CA -0.522 44.638 45.100 0.101 0.000 0.873 92 G HN 0.458 nan 8.290 nan 0.000 0.460 93 V N 2.921 122.936 119.914 0.169 0.000 2.380 93 V HA 0.290 4.428 4.120 0.029 0.000 0.286 93 V C 0.181 176.365 176.094 0.150 0.000 1.015 93 V CA -0.957 61.433 62.300 0.149 0.000 0.834 93 V CB 1.476 33.446 31.823 0.245 0.000 1.009 93 V HN 0.788 nan 8.190 nan 0.000 0.428 94 K N 3.744 124.228 120.400 0.140 0.000 2.183 94 K HA 0.288 4.625 4.320 0.029 0.000 0.272 94 K C 0.810 177.646 176.600 0.394 0.000 1.113 94 K CA -0.144 56.267 56.287 0.207 0.000 0.949 94 K CB 0.855 33.459 32.500 0.174 0.000 1.365 94 K HN 0.675 nan 8.250 nan 0.000 0.420 95 V N 2.295 122.397 119.914 0.313 0.000 3.644 95 V HA 0.259 4.396 4.120 0.029 0.000 0.267 95 V C 0.265 176.555 176.094 0.328 0.000 1.277 95 V CA -0.103 62.373 62.300 0.292 0.000 1.096 95 V CB -0.246 31.625 31.823 0.081 0.000 0.828 95 V HN 0.411 nan 8.190 nan 0.000 0.446 96 L N 2.506 123.843 121.223 0.189 0.000 2.325 96 L HA 0.564 4.922 4.340 0.029 0.000 0.278 96 L C 0.033 176.732 176.870 -0.286 0.000 1.023 96 L CA -0.800 54.047 54.840 0.012 0.000 0.811 96 L CB 1.611 43.644 42.059 -0.043 0.000 1.249 96 L HN 0.338 nan 8.230 nan 0.000 0.431 97 D N -0.186 119.947 120.400 -0.446 0.000 2.414 97 D HA -0.019 4.638 4.640 0.029 0.000 0.259 97 D C 0.337 176.408 176.300 -0.382 0.000 1.269 97 D CA -0.393 53.185 54.000 -0.702 0.000 1.028 97 D CB 0.550 41.019 40.800 -0.550 0.000 1.093 97 D HN 0.367 nan 8.370 nan 0.000 0.545 98 D N -1.414 118.787 120.400 -0.333 0.000 2.392 98 D HA -0.057 4.601 4.640 0.029 0.000 0.228 98 D C 0.541 176.752 176.300 -0.149 0.000 1.003 98 D CA 0.434 54.305 54.000 -0.214 0.000 0.917 98 D CB -0.146 40.536 40.800 -0.197 0.000 0.890 98 D HN 0.296 nan 8.370 nan 0.000 0.532 99 N N -0.541 118.070 118.700 -0.149 0.000 2.322 99 N HA 0.085 4.843 4.740 0.029 0.000 0.181 99 N C 1.284 176.726 175.510 -0.113 0.000 1.088 99 N CA 0.792 53.780 53.050 -0.103 0.000 0.885 99 N CB 1.268 39.701 38.487 -0.089 0.000 1.013 99 N HN 0.180 nan 8.380 nan 0.000 0.472 100 G N 1.042 109.754 108.800 -0.147 0.000 2.131 100 G HA2 -0.221 3.757 3.960 0.029 0.000 0.201 100 G HA3 -0.221 3.757 3.960 0.029 0.000 0.201 100 G C -0.149 174.659 174.900 -0.153 0.000 1.000 100 G CA 0.305 45.300 45.100 -0.175 0.000 0.680 100 G HN 0.480 nan 8.290 nan 0.000 0.514 101 S N -1.141 114.488 115.700 -0.119 0.000 2.638 101 S HA 0.992 5.479 4.470 0.029 0.000 0.302 101 S C 0.055 174.635 174.600 -0.032 0.000 1.096 101 S CA -0.138 58.014 58.200 -0.079 0.000 0.953 101 S CB 2.963 66.120 63.200 -0.071 0.000 1.107 101 S HN 1.889 nan 8.310 nan 0.000 0.503 102 G N -0.044 108.754 108.800 -0.003 0.000 2.673 102 G HA2 0.494 4.472 3.960 0.029 0.000 0.292 102 G HA3 0.494 4.472 3.960 0.029 0.000 0.292 102 G C -1.649 173.259 174.900 0.013 0.000 1.450 102 G CA -0.845 44.294 45.100 0.065 0.000 0.837 102 G HN 0.680 nan 8.290 nan 0.000 0.505 103 Q N -0.334 119.482 119.800 0.025 0.000 2.368 103 Q HA 0.179 4.537 4.340 0.029 0.000 0.237 103 Q C 0.344 176.386 176.000 0.071 0.000 0.987 103 Q CA -0.666 55.131 55.803 -0.009 0.000 0.896 103 Q CB 1.117 29.857 28.738 0.003 0.000 1.241 103 Q HN 0.574 nan 8.270 nan 0.000 0.485 104 Y N 0.871 121.147 120.300 -0.040 0.000 2.181 104 Y HA -0.224 4.345 4.550 0.032 0.000 0.288 104 Y C 2.668 178.521 175.900 -0.078 0.000 1.146 104 Y CA 1.561 59.627 58.100 -0.056 0.000 1.164 104 Y CB -0.645 37.784 38.460 -0.052 0.000 0.982 104 Y HN 0.714 nan 8.280 nan 0.000 0.515 105 S N -1.752 114.001 115.700 0.087 0.000 2.400 105 S HA -0.197 4.291 4.470 0.029 0.000 0.232 105 S C 2.015 176.555 174.600 -0.098 0.000 1.025 105 S CA 1.612 59.805 58.200 -0.012 0.000 0.993 105 S CB -1.110 62.084 63.200 -0.010 0.000 0.808 105 S HN 0.487 nan 8.310 nan 0.000 0.478 106 T N -0.799 113.681 114.554 -0.123 0.000 3.148 106 T HA 0.321 4.689 4.350 0.029 0.000 0.253 106 T C 1.100 175.594 174.700 -0.343 0.000 1.134 106 T CA 0.318 62.229 62.100 -0.316 0.000 1.051 106 T CB -0.463 68.226 68.868 -0.299 0.000 0.959 106 T HN 0.530 nan 8.240 nan 0.000 0.525 107 I N -1.046 119.422 120.570 -0.169 0.000 4.471 107 I HA 0.362 4.550 4.170 0.029 0.000 0.326 107 I C 1.563 177.621 176.117 -0.098 0.000 1.300 107 I CA -0.044 61.197 61.300 -0.098 0.000 1.237 107 I CB 0.448 38.465 38.000 0.030 0.000 1.195 107 I HN 0.178 nan 8.210 nan 0.000 0.427 108 I N 0.853 121.355 120.570 -0.113 0.000 2.286 108 I HA -0.176 4.011 4.170 0.029 0.000 0.245 108 I C 2.667 178.718 176.117 -0.111 0.000 1.104 108 I CA 1.318 62.550 61.300 -0.114 0.000 1.397 108 I CB -0.287 37.646 38.000 -0.111 0.000 1.072 108 I HN 0.180 nan 8.210 nan 0.000 0.417 109 A N 0.896 123.613 122.820 -0.172 0.000 1.902 109 A HA -0.137 4.201 4.320 0.029 0.000 0.217 109 A C 2.413 179.949 177.584 -0.080 0.000 1.181 109 A CA 1.917 53.862 52.037 -0.153 0.000 0.623 109 A CB -1.423 17.429 19.000 -0.247 0.000 0.818 109 A HN 0.458 nan 8.150 nan 0.000 0.443 110 G N -0.938 107.731 108.800 -0.219 0.000 2.422 110 G HA2 -0.199 3.779 3.960 0.029 0.000 0.218 110 G HA3 -0.199 3.779 3.960 0.029 0.000 0.218 110 G C 1.630 176.604 174.900 0.122 0.000 1.146 110 G CA 1.105 46.232 45.100 0.044 0.000 0.769 110 G HN 0.456 nan 8.290 nan 0.000 0.547 111 M N 0.483 120.096 119.600 0.021 0.000 2.117 111 M HA -0.040 4.457 4.480 0.029 0.000 0.262 111 M C 1.974 178.265 176.300 -0.015 0.000 1.065 111 M CA 1.316 56.614 55.300 -0.003 0.000 1.114 111 M CB -0.197 32.382 32.600 -0.035 0.000 1.361 111 M HN 0.072 nan 8.290 nan 0.000 0.408 112 D N -0.124 120.278 120.400 0.002 0.000 2.178 112 D HA -0.132 4.526 4.640 0.029 0.000 0.202 112 D C 1.611 177.913 176.300 0.004 0.000 0.974 112 D CA 0.988 54.983 54.000 -0.008 0.000 0.841 112 D CB -0.336 40.464 40.800 -0.000 0.000 0.953 112 D HN 0.316 nan 8.370 nan 0.000 0.478 113 F N 1.393 121.326 119.950 -0.028 0.000 2.134 113 F HA -0.196 4.311 4.527 -0.033 0.000 0.299 113 F C 1.989 177.720 175.800 -0.114 0.000 1.097 113 F CA 1.005 58.994 58.000 -0.018 0.000 1.264 113 F CB -0.160 38.893 39.000 0.088 0.000 1.001 113 F HN -0.214 nan 8.300 nan 0.000 0.479 114 V N 0.909 120.637 119.914 -0.311 0.000 2.427 114 V HA -0.252 3.886 4.120 0.029 0.000 0.248 114 V C 2.847 178.627 176.094 -0.524 0.000 1.051 114 V CA 1.525 63.431 62.300 -0.657 0.000 1.048 114 V CB -1.676 29.767 31.823 -0.633 0.000 0.666 114 V HN 0.507 nan 8.190 nan 0.000 0.456 115 A N 1.115 123.749 122.820 -0.310 0.000 1.927 115 A HA -0.275 4.062 4.320 0.029 0.000 0.220 115 A C 2.496 179.945 177.584 -0.225 0.000 1.185 115 A CA 2.864 54.774 52.037 -0.212 0.000 0.639 115 A CB -0.728 18.191 19.000 -0.135 0.000 0.820 115 A HN 0.694 nan 8.150 nan 0.000 0.451 116 S N -0.738 114.792 115.700 -0.282 0.000 2.421 116 S HA -0.073 4.414 4.470 0.029 0.000 0.224 116 S C 1.594 175.996 174.600 -0.330 0.000 1.035 116 S CA 1.066 59.111 58.200 -0.259 0.000 0.953 116 S CB -0.511 62.566 63.200 -0.204 0.000 0.810 116 S HN 0.590 nan 8.310 nan 0.000 0.497 117 D N 2.783 122.842 120.400 -0.568 0.000 2.144 117 D HA -0.188 4.469 4.640 0.029 0.000 0.199 117 D C 2.044 178.206 176.300 -0.230 0.000 0.984 117 D CA 1.467 55.155 54.000 -0.520 0.000 0.834 117 D CB -0.202 40.080 40.800 -0.862 0.000 0.955 117 D HN 0.520 nan 8.370 nan 0.000 0.465 118 K N 0.533 120.825 120.400 -0.179 0.000 2.280 118 K HA -0.180 4.158 4.320 0.029 0.000 0.202 118 K C 1.291 177.883 176.600 -0.013 0.000 1.047 118 K CA 1.361 57.653 56.287 0.009 0.000 0.942 118 K CB -0.564 31.967 32.500 0.052 0.000 0.739 118 K HN 0.270 nan 8.250 nan 0.000 0.457 119 N N 1.110 119.771 118.700 -0.064 0.000 2.309 119 N HA -0.138 4.620 4.740 0.029 0.000 0.182 119 N C 0.154 175.642 175.510 -0.037 0.000 1.018 119 N CA 1.437 54.460 53.050 -0.045 0.000 0.876 119 N CB -0.136 38.314 38.487 -0.061 0.000 0.972 119 N HN 0.560 nan 8.380 nan 0.000 0.434 120 N N 0.059 118.726 118.700 -0.055 0.000 2.389 120 N HA 0.185 4.943 4.740 0.029 0.000 0.260 120 N C -0.878 174.605 175.510 -0.045 0.000 1.191 120 N CA -0.239 52.785 53.050 -0.045 0.000 0.885 120 N CB 0.613 39.069 38.487 -0.052 0.000 1.162 120 N HN -0.108 nan 8.380 nan 0.000 0.512 121 R N 0.601 121.085 120.500 -0.027 0.000 2.534 121 R HA 0.267 4.625 4.340 0.029 0.000 0.301 121 R C -0.935 175.406 176.300 0.068 0.000 0.961 121 R CA -0.706 55.390 56.100 -0.007 0.000 0.871 121 R CB 1.045 31.305 30.300 -0.068 0.000 1.170 121 R HN 0.121 nan 8.270 nan 0.000 0.446 122 N N 1.573 120.327 118.700 0.090 0.000 2.549 122 N HA 0.052 4.810 4.740 0.029 0.000 0.267 122 N C -1.029 174.539 175.510 0.096 0.000 1.182 122 N CA 0.049 53.147 53.050 0.079 0.000 1.019 122 N CB 0.036 38.557 38.487 0.056 0.000 1.380 122 N HN 0.431 nan 8.380 nan 0.000 0.505 123 c N 5.477 124.131 118.600 0.090 0.000 3.003 123 c HA 0.317 4.904 4.570 0.029 0.000 0.241 123 c C -0.904 173.217 174.090 0.050 0.000 1.224 123 c CA -1.096 55.282 56.329 0.081 0.000 1.560 123 c CB 0.721 43.307 42.510 0.127 0.000 1.768 123 c HN 0.585 nan 8.230 nan 0.000 0.440 124 P HA -0.100 nan 4.420 nan 0.000 0.220 124 P C 1.118 178.424 177.300 0.011 0.000 1.148 124 P CA 1.419 64.530 63.100 0.019 0.000 0.803 124 P CB 0.429 32.136 31.700 0.012 0.000 0.782 125 K N -0.783 119.623 120.400 0.011 0.000 2.393 125 K HA 0.372 4.709 4.320 0.029 0.000 0.193 125 K C 0.990 177.595 176.600 0.008 0.000 1.026 125 K CA 0.402 56.689 56.287 0.000 0.000 1.064 125 K CB 0.022 32.518 32.500 -0.008 0.000 0.833 125 K HN 0.278 nan 8.250 nan 0.000 0.521 126 G N -1.032 107.785 108.800 0.028 0.000 2.381 126 G HA2 -0.006 3.971 3.960 0.029 0.000 0.672 126 G HA3 -0.006 3.971 3.960 0.029 0.000 0.672 126 G C -1.652 173.291 174.900 0.072 0.000 1.324 126 G CA -0.851 44.273 45.100 0.041 0.000 0.975 126 G HN -0.115 nan 8.290 nan 0.000 0.593 127 V N -0.098 119.872 119.914 0.093 0.000 2.577 127 V HA 0.732 4.869 4.120 0.029 0.000 0.303 127 V C 0.177 176.355 176.094 0.140 0.000 1.042 127 V CA -0.742 61.652 62.300 0.156 0.000 0.872 127 V CB 1.562 33.506 31.823 0.202 0.000 0.998 127 V HN 0.988 nan 8.190 nan 0.000 0.423 128 V N 2.848 122.860 119.914 0.164 0.000 2.864 128 V HA 0.923 5.061 4.120 0.029 0.000 0.314 128 V C 0.129 176.333 176.094 0.183 0.000 1.073 128 V CA -0.602 61.779 62.300 0.134 0.000 0.956 128 V CB 2.134 34.016 31.823 0.098 0.000 1.023 128 V HN 1.020 nan 8.190 nan 0.000 0.435 129 A N 1.870 124.771 122.820 0.135 0.000 2.330 129 A HA 0.776 5.114 4.320 0.029 0.000 0.313 129 A C -0.416 177.231 177.584 0.105 0.000 1.124 129 A CA -0.444 51.678 52.037 0.141 0.000 0.774 129 A CB 1.665 20.718 19.000 0.088 0.000 1.198 129 A HN 0.667 nan 8.150 nan 0.000 0.465 130 S N 1.635 117.401 115.700 0.110 0.000 2.456 130 S HA 0.618 5.106 4.470 0.029 0.000 0.316 130 S C -0.960 173.692 174.600 0.088 0.000 1.089 130 S CA -0.345 57.905 58.200 0.084 0.000 1.101 130 S CB -0.028 63.211 63.200 0.064 0.000 0.995 130 S HN 0.543 nan 8.310 nan 0.000 0.468 131 L N 4.581 125.851 121.223 0.078 0.000 2.408 131 L HA 0.374 4.731 4.340 0.029 0.000 0.257 131 L C 0.032 176.953 176.870 0.086 0.000 1.053 131 L CA -0.112 54.776 54.840 0.080 0.000 0.922 131 L CB 1.431 43.526 42.059 0.061 0.000 1.261 131 L HN 0.503 nan 8.230 nan 0.000 0.458 132 S N 4.966 120.735 115.700 0.116 0.000 4.087 132 S HA 0.522 5.009 4.470 0.029 0.000 0.213 132 S C -0.178 174.507 174.600 0.141 0.000 1.415 132 S CA -0.368 57.917 58.200 0.142 0.000 0.893 132 S CB -0.359 62.953 63.200 0.187 0.000 1.529 132 S HN 0.499 nan 8.310 nan 0.000 0.457 133 L N -1.120 120.154 121.223 0.085 0.000 2.600 133 L HA 1.003 5.361 4.340 0.029 0.000 0.257 133 L C -0.573 176.334 176.870 0.061 0.000 1.048 133 L CA -0.628 54.246 54.840 0.057 0.000 0.869 133 L CB 1.450 43.549 42.059 0.065 0.000 1.482 133 L HN 0.518 nan 8.230 nan 0.000 0.408 134 G N -0.794 108.052 108.800 0.078 0.000 2.352 134 G HA2 0.549 4.526 3.960 0.029 0.000 0.302 134 G HA3 0.549 4.526 3.960 0.029 0.000 0.302 134 G C -0.932 174.048 174.900 0.134 0.000 1.370 134 G CA 0.117 45.291 45.100 0.123 0.000 0.918 134 G HN 1.535 nan 8.290 nan 0.000 0.610 135 G N -1.572 107.367 108.800 0.232 0.000 2.500 135 G HA2 0.792 4.769 3.960 0.029 0.000 0.299 135 G HA3 0.792 4.769 3.960 0.029 0.000 0.299 135 G C 0.412 175.547 174.900 0.391 0.000 1.242 135 G CA 0.517 45.745 45.100 0.214 0.000 0.859 135 G HN 1.912 nan 8.290 nan 0.000 0.481 136 G N -1.275 107.704 108.800 0.299 0.000 2.630 136 G HA2 0.384 4.362 3.960 0.029 0.000 0.236 136 G HA3 0.384 4.362 3.960 0.029 0.000 0.236 136 G C -0.131 174.947 174.900 0.297 0.000 1.248 136 G CA 0.072 45.343 45.100 0.284 0.000 0.844 136 G HN 0.911 nan 8.290 nan 0.000 0.588 137 Y N 0.863 121.215 120.300 0.087 0.000 2.721 137 Y HA 0.306 4.878 4.550 0.037 0.000 0.329 137 Y C 0.626 176.579 175.900 0.087 0.000 1.211 137 Y CA 0.778 58.906 58.100 0.045 0.000 1.512 137 Y CB 0.520 38.952 38.460 -0.047 0.000 1.249 137 Y HN 0.461 nan 8.280 nan 0.000 0.549 138 S N 3.967 119.182 115.700 -0.808 0.000 2.619 138 S HA 0.240 4.727 4.470 0.029 0.000 0.280 138 S C 0.313 174.451 174.600 -0.771 0.000 1.150 138 S CA -0.174 57.664 58.200 -0.604 0.000 0.978 138 S CB 1.408 64.368 63.200 -0.401 0.000 1.041 138 S HN 0.806 nan 8.310 nan 0.000 0.485 139 S N 3.316 118.702 115.700 -0.524 0.000 2.489 139 S HA 0.001 4.489 4.470 0.029 0.000 0.228 139 S C 1.518 175.996 174.600 -0.203 0.000 0.995 139 S CA 1.563 59.590 58.200 -0.289 0.000 0.934 139 S CB -0.206 62.955 63.200 -0.065 0.000 0.771 139 S HN 0.699 nan 8.310 nan 0.000 0.522 140 S N 0.719 116.290 115.700 -0.214 0.000 2.395 140 S HA 0.029 4.516 4.470 0.029 0.000 0.225 140 S C 1.839 176.297 174.600 -0.237 0.000 1.027 140 S CA 0.998 59.092 58.200 -0.176 0.000 0.965 140 S CB -0.316 62.800 63.200 -0.140 0.000 0.812 140 S HN 0.416 nan 8.310 nan 0.000 0.482 141 V N 3.065 122.749 119.914 -0.382 0.000 2.427 141 V HA -0.146 3.992 4.120 0.029 0.000 0.248 141 V C 2.034 177.960 176.094 -0.280 0.000 1.051 141 V CA 1.588 63.627 62.300 -0.436 0.000 1.048 141 V CB -0.849 30.497 31.823 -0.794 0.000 0.666 141 V HN 0.377 nan 8.190 nan 0.000 0.456 142 N N -0.094 118.449 118.700 -0.262 0.000 2.171 142 N HA -0.104 4.654 4.740 0.029 0.000 0.184 142 N C 2.135 177.584 175.510 -0.101 0.000 1.021 142 N CA 1.535 54.493 53.050 -0.153 0.000 0.854 142 N CB -0.478 37.931 38.487 -0.131 0.000 0.994 142 N HN 0.291 nan 8.380 nan 0.000 0.426 143 S N 0.213 115.848 115.700 -0.107 0.000 2.370 143 S HA -0.085 4.403 4.470 0.029 0.000 0.226 143 S C 1.941 176.497 174.600 -0.074 0.000 1.033 143 S CA 1.232 59.388 58.200 -0.075 0.000 1.011 143 S CB -0.309 62.847 63.200 -0.073 0.000 0.852 143 S HN 0.498 nan 8.310 nan 0.000 0.457 144 A N 0.944 123.706 122.820 -0.096 0.000 1.930 144 A HA 0.163 4.500 4.320 0.029 0.000 0.217 144 A C 2.282 179.825 177.584 -0.068 0.000 1.175 144 A CA 1.675 53.662 52.037 -0.083 0.000 0.627 144 A CB -0.906 18.034 19.000 -0.101 0.000 0.815 144 A HN 0.544 nan 8.150 nan 0.000 0.443 145 A N -0.309 122.469 122.820 -0.071 0.000 1.968 145 A HA 0.284 4.622 4.320 0.029 0.000 0.217 145 A C 2.425 179.989 177.584 -0.033 0.000 1.169 145 A CA 1.639 53.647 52.037 -0.047 0.000 0.638 145 A CB -0.800 18.174 19.000 -0.045 0.000 0.812 145 A HN 0.946 nan 8.150 nan 0.000 0.446 146 A N 0.194 122.993 122.820 -0.035 0.000 1.902 146 A HA -0.155 4.182 4.320 0.029 0.000 0.217 146 A C 2.246 179.816 177.584 -0.024 0.000 1.181 146 A CA 1.422 53.445 52.037 -0.023 0.000 0.623 146 A CB -0.437 18.551 19.000 -0.020 0.000 0.818 146 A HN 0.545 nan 8.150 nan 0.000 0.443 147 R N -1.127 119.353 120.500 -0.033 0.000 2.075 147 R HA -0.082 4.275 4.340 0.029 0.000 0.232 147 R C 2.156 178.434 176.300 -0.037 0.000 1.126 147 R CA 1.375 57.455 56.100 -0.034 0.000 0.963 147 R CB -0.643 29.633 30.300 -0.040 0.000 0.858 147 R HN 0.507 nan 8.270 nan 0.000 0.435 148 L N 1.414 122.612 121.223 -0.041 0.000 1.994 148 L HA -0.217 4.141 4.340 0.029 0.000 0.208 148 L C 2.500 179.351 176.870 -0.031 0.000 1.071 148 L CA 1.888 56.700 54.840 -0.046 0.000 0.745 148 L CB -0.574 41.456 42.059 -0.048 0.000 0.892 148 L HN 0.035 nan 8.230 nan 0.000 0.431 149 Q N -0.315 119.474 119.800 -0.017 0.000 2.077 149 Q HA -0.201 4.157 4.340 0.029 0.000 0.206 149 Q C 2.213 178.208 176.000 -0.007 0.000 0.989 149 Q CA 2.502 58.302 55.803 -0.005 0.000 0.853 149 Q CB -0.555 28.185 28.738 0.002 0.000 0.907 149 Q HN 0.617 nan 8.270 nan 0.000 0.418 150 S N -0.012 115.681 115.700 -0.013 0.000 2.399 150 S HA -0.146 4.341 4.470 0.029 0.000 0.231 150 S C 1.792 176.382 174.600 -0.018 0.000 1.022 150 S CA 1.095 59.287 58.200 -0.013 0.000 0.983 150 S CB -0.477 62.714 63.200 -0.015 0.000 0.803 150 S HN 0.667 nan 8.310 nan 0.000 0.480 151 S N 0.627 116.310 115.700 -0.028 0.000 2.555 151 S HA 0.281 4.768 4.470 0.029 0.000 0.230 151 S C 1.307 175.892 174.600 -0.025 0.000 0.978 151 S CA 0.584 58.764 58.200 -0.034 0.000 0.934 151 S CB -0.231 62.936 63.200 -0.055 0.000 0.766 151 S HN 0.819 nan 8.310 nan 0.000 0.533 152 G N -0.267 108.525 108.800 -0.014 0.000 2.173 152 G HA2 -0.118 3.860 3.960 0.029 0.000 0.174 152 G HA3 -0.118 3.860 3.960 0.029 0.000 0.174 152 G C -0.349 174.556 174.900 0.008 0.000 1.025 152 G CA -0.255 44.844 45.100 -0.002 0.000 0.706 152 G HN 0.646 nan 8.290 nan 0.000 0.499 153 V N 1.921 121.839 119.914 0.007 0.000 2.487 153 V HA 0.604 4.741 4.120 0.029 0.000 0.298 153 V C 0.692 176.806 176.094 0.033 0.000 1.028 153 V CA -0.957 61.357 62.300 0.024 0.000 0.860 153 V CB 1.795 33.618 31.823 0.000 0.000 0.991 153 V HN 0.454 nan 8.190 nan 0.000 0.427 154 M N 6.029 125.659 119.600 0.050 0.000 2.350 154 M HA 0.256 4.754 4.480 0.029 0.000 0.338 154 M C -0.893 175.441 176.300 0.057 0.000 1.559 154 M CA 0.257 55.589 55.300 0.053 0.000 1.217 154 M CB 0.648 33.285 32.600 0.061 0.000 1.808 154 M HN 0.432 nan 8.290 nan 0.000 0.458 155 V N 5.916 125.857 119.914 0.045 0.000 2.348 155 V HA 0.484 4.622 4.120 0.029 0.000 0.270 155 V C 0.366 176.487 176.094 0.045 0.000 1.037 155 V CA -0.748 61.578 62.300 0.042 0.000 0.872 155 V CB 0.701 32.539 31.823 0.025 0.000 1.002 155 V HN 0.888 nan 8.190 nan 0.000 0.464 156 A N 5.679 128.531 122.820 0.053 0.000 2.288 156 A HA 0.856 5.193 4.320 0.029 0.000 0.320 156 A C -0.359 177.253 177.584 0.048 0.000 1.217 156 A CA -0.488 51.580 52.037 0.051 0.000 0.840 156 A CB 1.363 20.398 19.000 0.060 0.000 1.179 156 A HN 1.255 nan 8.150 nan 0.000 0.504 157 V N -0.007 119.931 119.914 0.040 0.000 2.823 157 V HA 0.914 5.052 4.120 0.029 0.000 0.312 157 V C 0.291 176.407 176.094 0.035 0.000 1.072 157 V CA -0.544 61.780 62.300 0.040 0.000 0.937 157 V CB 1.170 33.014 31.823 0.034 0.000 1.013 157 V HN 1.668 nan 8.190 nan 0.000 0.430 158 A N 2.690 125.536 122.820 0.044 0.000 2.462 158 A HA 0.702 5.039 4.320 0.029 0.000 0.243 158 A C 1.446 179.044 177.584 0.022 0.000 1.076 158 A CA 0.267 52.328 52.037 0.040 0.000 0.773 158 A CB 0.651 19.684 19.000 0.054 0.000 1.010 158 A HN 2.125 nan 8.150 nan 0.000 0.493 159 A N 1.681 124.502 122.820 0.003 0.000 1.970 159 A HA 0.475 4.812 4.320 0.029 0.000 0.216 159 A C 1.366 178.941 177.584 -0.014 0.000 1.170 159 A CA 1.341 53.374 52.037 -0.007 0.000 0.645 159 A CB -0.686 18.283 19.000 -0.052 0.000 0.816 159 A HN 2.789 nan 8.150 nan 0.000 0.447 160 G N -1.110 107.672 108.800 -0.030 0.000 3.014 160 G HA2 0.015 3.992 3.960 0.029 0.000 0.683 160 G HA3 0.015 3.992 3.960 0.029 0.000 0.683 160 G C -0.780 174.098 174.900 -0.035 0.000 1.271 160 G CA -0.369 44.648 45.100 -0.138 0.000 0.843 160 G HN 0.115 nan 8.290 nan 0.000 0.612 161 N N 1.000 119.681 118.700 -0.032 0.000 2.484 161 N HA 0.112 4.869 4.740 0.029 0.000 0.245 161 N C 1.291 176.844 175.510 0.072 0.000 1.184 161 N CA -0.123 52.986 53.050 0.099 0.000 0.884 161 N CB 0.138 38.576 38.487 -0.081 0.000 1.182 161 N HN 0.557 nan 8.380 nan 0.000 0.493 162 N N 0.300 118.992 118.700 -0.013 0.000 2.220 162 N HA -0.019 4.738 4.740 0.029 0.000 0.195 162 N C -0.080 175.485 175.510 0.090 0.000 1.123 162 N CA -0.019 53.030 53.050 -0.001 0.000 0.874 162 N CB 0.163 38.596 38.487 -0.090 0.000 0.995 162 N HN 0.092 nan 8.380 nan 0.000 0.498 163 N N 0.835 119.611 118.700 0.127 0.000 2.725 163 N HA -0.209 4.548 4.740 0.029 0.000 0.251 163 N C -0.936 174.694 175.510 0.200 0.000 1.031 163 N CA 0.712 53.890 53.050 0.215 0.000 0.720 163 N CB -1.025 37.589 38.487 0.213 0.000 0.930 163 N HN 0.475 nan 8.380 nan 0.000 0.543 164 A N -0.720 122.062 122.820 -0.064 0.000 2.524 164 A HA 0.502 4.839 4.320 0.029 0.000 0.289 164 A C -0.928 176.266 177.584 -0.650 0.000 1.248 164 A CA -0.508 51.412 52.037 -0.195 0.000 0.712 164 A CB 0.858 19.906 19.000 0.079 0.000 1.312 164 A HN 0.252 nan 8.150 nan 0.000 0.441 165 D N 0.640 120.778 120.400 -0.435 0.000 2.417 165 D HA 0.322 4.980 4.640 0.029 0.000 0.250 165 D C 1.233 177.499 176.300 -0.057 0.000 1.166 165 D CA 0.744 54.551 54.000 -0.321 0.000 0.881 165 D CB 1.405 42.142 40.800 -0.105 0.000 1.164 165 D HN 0.565 nan 8.370 nan 0.000 0.467 166 A N 4.778 127.594 122.820 -0.007 0.000 2.216 166 A HA -0.164 4.174 4.320 0.029 0.000 0.214 166 A C 2.028 179.693 177.584 0.134 0.000 1.160 166 A CA 0.696 52.848 52.037 0.191 0.000 0.725 166 A CB -0.266 18.793 19.000 0.098 0.000 0.784 166 A HN 0.755 nan 8.150 nan 0.000 0.472 167 R N -0.014 120.490 120.500 0.006 0.000 2.193 167 R HA -0.092 4.265 4.340 0.029 0.000 0.229 167 R C 0.519 176.740 176.300 -0.131 0.000 1.110 167 R CA 1.859 57.934 56.100 -0.042 0.000 0.988 167 R CB -0.662 29.594 30.300 -0.073 0.000 0.871 167 R HN 0.572 nan 8.270 nan 0.000 0.458 168 N N -0.759 117.754 118.700 -0.311 0.000 2.268 168 N HA 0.076 4.834 4.740 0.029 0.000 0.204 168 N C -1.116 174.032 175.510 -0.604 0.000 1.124 168 N CA -0.189 52.567 53.050 -0.489 0.000 0.838 168 N CB 0.342 38.411 38.487 -0.697 0.000 0.994 168 N HN 0.127 nan 8.380 nan 0.000 0.489 169 Y N -0.435 119.964 120.300 0.164 0.000 2.429 169 Y HA 0.375 4.941 4.550 0.027 0.000 0.342 169 Y C 1.159 177.148 175.900 0.148 0.000 1.004 169 Y CA -1.092 57.096 58.100 0.147 0.000 1.075 169 Y CB 1.486 39.994 38.460 0.081 0.000 1.214 169 Y HN -0.191 nan 8.280 nan 0.000 0.455 170 S N 2.906 118.759 115.700 0.255 0.000 2.350 170 S HA -0.088 4.399 4.470 0.029 0.000 0.193 170 S C -0.971 173.628 174.600 -0.001 0.000 1.322 170 S CA 0.795 59.004 58.200 0.016 0.000 2.111 170 S CB -0.837 62.311 63.200 -0.086 0.000 0.690 170 S HN 0.651 nan 8.310 nan 0.000 0.359 171 P HA -0.080 nan 4.420 nan 0.000 0.218 171 P C 1.103 178.419 177.300 0.028 0.000 1.146 171 P CA 1.531 64.611 63.100 -0.033 0.000 0.813 171 P CB -0.346 31.337 31.700 -0.028 0.000 0.778 172 A N 0.821 123.687 122.820 0.077 0.000 1.903 172 A HA -0.249 4.089 4.320 0.029 0.000 0.219 172 A C 2.348 179.985 177.584 0.089 0.000 1.191 172 A CA 2.817 54.908 52.037 0.090 0.000 0.638 172 A CB -1.658 17.424 19.000 0.136 0.000 0.823 172 A HN 0.410 nan 8.150 nan 0.000 0.451 173 S N -0.451 115.323 115.700 0.124 0.000 2.522 173 S HA 0.036 4.523 4.470 0.029 0.000 0.227 173 S C 0.692 175.354 174.600 0.105 0.000 0.986 173 S CA 0.598 58.877 58.200 0.132 0.000 0.929 173 S CB -0.251 63.081 63.200 0.219 0.000 0.769 173 S HN 0.515 nan 8.310 nan 0.000 0.529 174 E N 3.459 123.700 120.200 0.069 0.000 2.406 174 E HA 0.169 4.537 4.350 0.029 0.000 0.258 174 E C -1.916 174.706 176.600 0.037 0.000 1.043 174 E CA -2.315 54.110 56.400 0.041 0.000 0.929 174 E CB 0.722 30.426 29.700 0.007 0.000 0.969 174 E HN 0.123 nan 8.360 nan 0.000 0.462 175 P HA -0.097 nan 4.420 nan 0.000 0.223 175 P C 0.666 177.982 177.300 0.027 0.000 1.151 175 P CA 1.156 64.275 63.100 0.032 0.000 0.787 175 P CB 0.244 31.962 31.700 0.030 0.000 0.788 176 S N -2.016 113.697 115.700 0.022 0.000 2.524 176 S HA 0.095 4.582 4.470 0.029 0.000 0.216 176 S C 0.916 175.528 174.600 0.021 0.000 0.987 176 S CA -0.167 58.045 58.200 0.020 0.000 0.909 176 S CB -1.249 61.959 63.200 0.013 0.000 0.781 176 S HN 0.023 nan 8.310 nan 0.000 0.521 177 V N -1.322 118.604 119.914 0.020 0.000 3.369 177 V HA 0.546 4.683 4.120 0.029 0.000 0.309 177 V C 0.441 176.552 176.094 0.029 0.000 1.069 177 V CA -1.396 60.918 62.300 0.023 0.000 1.042 177 V CB 0.657 32.490 31.823 0.018 0.000 1.192 177 V HN 0.309 nan 8.190 nan 0.000 0.447 178 c N 1.682 120.303 118.600 0.034 0.000 2.223 178 c HA 0.616 5.203 4.570 0.029 0.000 0.324 178 c C 0.661 174.766 174.090 0.025 0.000 1.196 178 c CA 0.030 56.380 56.329 0.036 0.000 1.628 178 c CB -0.927 41.612 42.510 0.049 0.000 2.229 178 c HN 0.998 nan 8.230 nan 0.000 0.486 179 T N 5.360 119.921 114.554 0.011 0.000 2.743 179 T HA 0.398 4.766 4.350 0.029 0.000 0.293 179 T C -0.177 174.492 174.700 -0.052 0.000 0.945 179 T CA -0.160 61.936 62.100 -0.006 0.000 1.030 179 T CB 0.731 69.598 68.868 -0.001 0.000 0.912 179 T HN 0.496 nan 8.240 nan 0.000 0.483 180 V N 3.405 123.285 119.914 -0.057 0.000 2.384 180 V HA 0.706 4.843 4.120 0.029 0.000 0.287 180 V C 0.823 176.816 176.094 -0.168 0.000 1.020 180 V CA -0.829 61.409 62.300 -0.103 0.000 0.850 180 V CB 1.500 33.313 31.823 -0.016 0.000 0.987 180 V HN 0.971 nan 8.190 nan 0.000 0.436 181 G N 2.774 111.320 108.800 -0.424 0.000 2.511 181 G HA2 0.755 4.733 3.960 0.029 0.000 0.316 181 G HA3 0.755 4.733 3.960 0.029 0.000 0.316 181 G C -0.528 174.272 174.900 -0.167 0.000 1.210 181 G CA -0.277 44.527 45.100 -0.495 0.000 0.969 181 G HN 1.078 nan 8.290 nan 0.000 0.492 182 A N -0.239 122.652 122.820 0.120 0.000 2.340 182 A HA 0.842 5.180 4.320 0.029 0.000 0.331 182 A C 0.206 177.991 177.584 0.335 0.000 1.140 182 A CA -0.113 52.074 52.037 0.250 0.000 0.801 182 A CB 1.468 20.648 19.000 0.300 0.000 1.234 182 A HN 1.702 nan 8.150 nan 0.000 0.469 183 S N 0.576 116.451 115.700 0.292 0.000 2.599 183 S HA 0.769 5.256 4.470 0.029 0.000 0.294 183 S C -0.862 173.913 174.600 0.292 0.000 1.094 183 S CA -0.456 57.880 58.200 0.227 0.000 0.931 183 S CB 1.647 64.971 63.200 0.207 0.000 1.093 183 S HN 0.859 nan 8.310 nan 0.000 0.488 184 D N 0.164 120.646 120.400 0.136 0.000 2.569 184 D HA 0.434 5.091 4.640 0.029 0.000 0.266 184 D C 0.996 176.982 176.300 -0.522 0.000 1.164 184 D CA -1.017 52.968 54.000 -0.025 0.000 1.071 184 D CB 0.460 41.237 40.800 -0.038 0.000 1.183 184 D HN 0.448 nan 8.370 nan 0.000 0.613 185 R N -1.566 118.217 120.500 -1.194 0.000 2.117 185 R HA -0.133 4.224 4.340 0.029 0.000 0.243 185 R C 0.820 176.505 176.300 -1.025 0.000 1.143 185 R CA 1.518 56.641 56.100 -1.629 0.000 0.968 185 R CB -0.406 28.866 30.300 -1.714 0.000 0.863 185 R HN 0.509 nan 8.270 nan 0.000 0.444 186 Y N 0.251 120.359 120.300 -0.320 0.000 2.583 186 Y HA 0.176 4.743 4.550 0.029 0.000 0.294 186 Y C -0.120 175.702 175.900 -0.130 0.000 1.170 186 Y CA -0.510 57.478 58.100 -0.186 0.000 1.265 186 Y CB 0.079 38.447 38.460 -0.152 0.000 1.119 186 Y HN -0.000 nan 8.280 nan 0.000 0.522 187 D N 0.659 121.023 120.400 -0.060 0.000 2.772 187 D HA -0.217 4.441 4.640 0.029 0.000 0.233 187 D C -0.174 176.103 176.300 -0.039 0.000 1.143 187 D CA 0.624 54.605 54.000 -0.031 0.000 0.700 187 D CB -0.816 39.968 40.800 -0.027 0.000 1.076 187 D HN 0.441 nan 8.370 nan 0.000 0.430 188 R N 0.123 120.607 120.500 -0.027 0.000 2.604 188 R HA 0.457 4.815 4.340 0.029 0.000 0.287 188 R C 0.683 176.940 176.300 -0.072 0.000 0.970 188 R CA -0.925 55.144 56.100 -0.053 0.000 0.946 188 R CB 1.771 32.057 30.300 -0.022 0.000 1.127 188 R HN 0.025 nan 8.270 nan 0.000 0.473 189 R N 1.336 121.761 120.500 -0.124 0.000 2.585 189 R HA 0.002 4.360 4.340 0.029 0.000 0.275 189 R C -0.573 175.679 176.300 -0.080 0.000 1.018 189 R CA 0.313 56.365 56.100 -0.080 0.000 1.072 189 R CB 0.493 30.751 30.300 -0.069 0.000 0.953 189 R HN 0.578 nan 8.270 nan 0.000 0.419 190 S N 2.262 117.880 115.700 -0.137 0.000 2.568 190 S HA -0.063 4.425 4.470 0.029 0.000 0.282 190 S C 1.480 175.786 174.600 -0.490 0.000 1.338 190 S CA -0.065 57.882 58.200 -0.423 0.000 1.045 190 S CB 1.404 64.087 63.200 -0.862 0.000 0.873 190 S HN 0.821 nan 8.310 nan 0.000 0.516 191 S N 2.211 117.688 115.700 -0.372 0.000 2.383 191 S HA -0.191 4.297 4.470 0.029 0.000 0.229 191 S C 1.488 176.040 174.600 -0.081 0.000 1.030 191 S CA 1.461 59.576 58.200 -0.141 0.000 1.002 191 S CB -0.769 62.427 63.200 -0.007 0.000 0.829 191 S HN 0.833 nan 8.310 nan 0.000 0.467 192 F N 1.964 121.975 119.950 0.102 0.000 2.615 192 F HA 0.451 4.995 4.527 0.029 0.000 0.297 192 F C 1.046 176.905 175.800 0.098 0.000 1.124 192 F CA -0.483 57.569 58.000 0.087 0.000 1.451 192 F CB -1.099 37.937 39.000 0.060 0.000 1.103 192 F HN 0.111 nan 8.300 nan 0.000 0.569 193 S N 1.611 117.241 115.700 -0.117 0.000 2.537 193 S HA 0.062 4.549 4.470 0.029 0.000 0.286 193 S C 0.188 174.904 174.600 0.193 0.000 1.299 193 S CA -0.416 57.846 58.200 0.103 0.000 1.067 193 S CB -0.426 62.805 63.200 0.052 0.000 0.864 193 S HN 0.519 nan 8.310 nan 0.000 0.494 194 N N 2.032 120.805 118.700 0.122 0.000 2.399 194 N HA 0.425 5.183 4.740 0.029 0.000 0.250 194 N C -0.669 174.895 175.510 0.092 0.000 1.272 194 N CA -0.120 52.925 53.050 -0.008 0.000 0.928 194 N CB 0.436 38.882 38.487 -0.068 0.000 1.158 194 N HN 0.723 nan 8.380 nan 0.000 0.463 195 Y N -2.176 118.203 120.300 0.133 0.000 3.071 195 Y HA 0.845 5.413 4.550 0.031 0.000 0.301 195 Y C 0.059 176.029 175.900 0.115 0.000 1.657 195 Y CA -0.993 57.196 58.100 0.149 0.000 1.078 195 Y CB 0.570 39.141 38.460 0.185 0.000 1.465 195 Y HN 0.686 nan 8.280 nan 0.000 0.496 196 G N -0.473 108.530 108.800 0.339 0.000 2.362 196 G HA2 0.220 4.198 3.960 0.029 0.000 0.656 196 G HA3 0.220 4.198 3.960 0.029 0.000 0.656 196 G C 0.054 175.030 174.900 0.127 0.000 1.376 196 G CA -0.293 44.917 45.100 0.183 0.000 0.971 196 G HN 1.429 nan 8.290 nan 0.000 0.636 197 S N -1.064 114.683 115.700 0.079 0.000 2.515 197 S HA 0.036 4.524 4.470 0.029 0.000 0.231 197 S C 2.188 176.813 174.600 0.041 0.000 0.987 197 S CA 1.647 59.874 58.200 0.046 0.000 0.936 197 S CB 0.539 63.750 63.200 0.018 0.000 0.766 197 S HN 1.608 nan 8.310 nan 0.000 0.528 198 V N 0.905 120.844 119.914 0.042 0.000 2.809 198 V HA 0.144 4.281 4.120 0.029 0.000 0.256 198 V C 0.629 176.739 176.094 0.026 0.000 1.080 198 V CA 0.651 62.972 62.300 0.034 0.000 1.102 198 V CB -0.617 31.229 31.823 0.037 0.000 0.705 198 V HN 0.379 nan 8.190 nan 0.000 0.475 199 L N 0.695 121.930 121.223 0.022 0.000 2.483 199 L HA 0.145 4.502 4.340 0.029 0.000 0.276 199 L C 0.969 177.843 176.870 0.007 0.000 1.213 199 L CA 1.108 55.934 54.840 -0.024 0.000 0.843 199 L CB 0.288 42.295 42.059 -0.087 0.000 1.107 199 L HN 0.226 nan 8.230 nan 0.000 0.487 200 D N 0.551 120.947 120.400 -0.007 0.000 2.470 200 D HA 0.326 4.983 4.640 0.029 0.000 0.238 200 D C -0.327 176.009 176.300 0.060 0.000 1.054 200 D CA 0.204 54.224 54.000 0.033 0.000 0.896 200 D CB 0.791 41.611 40.800 0.034 0.000 1.118 200 D HN 0.301 nan 8.370 nan 0.000 0.497 201 I N -1.056 119.525 120.570 0.018 0.000 2.984 201 I HA 0.374 4.561 4.170 0.029 0.000 0.303 201 I C -1.950 174.156 176.117 -0.018 0.000 1.381 201 I CA -0.832 60.521 61.300 0.089 0.000 0.988 201 I CB 1.718 39.770 38.000 0.086 0.000 1.307 201 I HN -0.291 nan 8.210 nan 0.000 0.460 202 F N 2.965 122.951 119.950 0.061 0.000 2.522 202 F HA 0.859 5.405 4.527 0.032 0.000 0.324 202 F C 0.627 176.455 175.800 0.047 0.000 1.077 202 F CA -0.283 57.752 58.000 0.058 0.000 0.944 202 F CB 2.244 41.275 39.000 0.052 0.000 1.175 202 F HN 0.475 nan 8.300 nan 0.000 0.468 203 G N 1.540 110.444 108.800 0.173 0.000 2.680 203 G HA2 0.639 4.617 3.960 0.029 0.000 0.290 203 G HA3 0.639 4.617 3.960 0.029 0.000 0.290 203 G C -3.272 171.613 174.900 -0.024 0.000 1.355 203 G CA -2.097 43.028 45.100 0.042 0.000 0.903 203 G HN 0.230 nan 8.290 nan 0.000 0.474 204 P HA 0.241 nan 4.420 nan 0.000 0.266 204 P C 0.571 177.750 177.300 -0.203 0.000 1.215 204 P CA 0.290 63.151 63.100 -0.398 0.000 0.763 204 P CB 1.259 32.202 31.700 -1.262 0.000 0.806 205 G N 1.799 110.700 108.800 0.167 0.000 3.443 205 G HA2 0.067 4.045 3.960 0.029 0.000 0.252 205 G HA3 0.067 4.045 3.960 0.029 0.000 0.252 205 G C -0.161 174.998 174.900 0.432 0.000 1.015 205 G CA 0.092 45.361 45.100 0.282 0.000 0.891 205 G HN 0.395 nan 8.290 nan 0.000 0.510 206 T N 0.906 115.765 114.554 0.509 0.000 2.770 206 T HA 0.480 4.848 4.350 0.029 0.000 0.283 206 T C 0.484 175.502 174.700 0.530 0.000 0.988 206 T CA 0.217 62.620 62.100 0.505 0.000 0.957 206 T CB 1.375 70.481 68.868 0.396 0.000 0.930 206 T HN 0.294 nan 8.240 nan 0.000 0.443 207 S N 3.071 118.981 115.700 0.349 0.000 3.697 207 S HA -0.119 4.368 4.470 0.029 0.000 0.388 207 S C -0.081 174.750 174.600 0.384 0.000 0.941 207 S CA -0.185 58.203 58.200 0.314 0.000 1.247 207 S CB -1.171 62.204 63.200 0.293 0.000 0.904 207 S HN 0.528 nan 8.310 nan 0.000 0.518 208 I N 3.135 123.851 120.570 0.244 0.000 2.307 208 I HA 0.364 4.552 4.170 0.029 0.000 0.289 208 I C 0.248 176.463 176.117 0.163 0.000 1.021 208 I CA -0.690 60.702 61.300 0.152 0.000 1.224 208 I CB 1.044 39.161 38.000 0.195 0.000 1.376 208 I HN 0.505 nan 8.210 nan 0.000 0.470 209 L N 6.897 128.151 121.223 0.051 0.000 2.319 209 L HA 0.517 4.875 4.340 0.029 0.000 0.280 209 L C 0.200 176.884 176.870 -0.310 0.000 1.099 209 L CA 1.032 55.844 54.840 -0.047 0.000 0.828 209 L CB 1.000 43.047 42.059 -0.021 0.000 1.150 209 L HN 0.688 nan 8.230 nan 0.000 0.442 210 S N 1.803 117.174 115.700 -0.549 0.000 2.880 210 S HA 0.665 5.153 4.470 0.029 0.000 0.308 210 S C -0.711 173.383 174.600 -0.843 0.000 1.195 210 S CA -0.033 57.601 58.200 -0.944 0.000 0.866 210 S CB 0.961 63.459 63.200 -1.169 0.000 1.254 210 S HN 0.865 nan 8.310 nan 0.000 0.571 211 T N 0.493 114.685 114.554 -0.603 0.000 2.918 211 T HA 0.425 4.792 4.350 0.029 0.000 0.302 211 T C -0.515 174.246 174.700 0.102 0.000 1.045 211 T CA -0.368 61.538 62.100 -0.324 0.000 1.114 211 T CB 0.447 68.966 68.868 -0.582 0.000 0.965 211 T HN 0.547 nan 8.240 nan 0.000 0.540 212 W N 3.441 124.761 121.300 0.033 0.000 2.975 212 W HA 0.495 5.174 4.660 0.032 0.000 0.342 212 W C -0.291 176.329 176.519 0.168 0.000 1.168 212 W CA -1.736 55.671 57.345 0.102 0.000 1.141 212 W CB 1.558 31.058 29.460 0.067 0.000 1.445 212 W HN 0.937 nan 8.180 nan 0.000 0.560 213 I N 1.365 121.754 120.570 -0.301 0.000 2.872 213 I HA 0.376 4.563 4.170 0.029 0.000 0.291 213 I C 0.945 177.082 176.117 0.033 0.000 1.216 213 I CA 1.439 62.640 61.300 -0.166 0.000 1.424 213 I CB 0.010 37.810 38.000 -0.334 0.000 1.351 213 I HN 0.755 nan 8.210 nan 0.000 0.592 214 G N 2.930 111.723 108.800 -0.011 0.000 2.140 214 G HA2 0.020 3.997 3.960 0.029 0.000 0.211 214 G HA3 0.020 3.997 3.960 0.029 0.000 0.211 214 G C 0.864 175.707 174.900 -0.095 0.000 1.013 214 G CA -0.037 45.054 45.100 -0.016 0.000 0.705 214 G HN 2.176 nan 8.290 nan 0.000 0.508 215 G N -1.364 107.262 108.800 -0.289 0.000 2.225 215 G HA2 0.103 4.080 3.960 0.029 0.000 0.267 215 G HA3 0.103 4.080 3.960 0.029 0.000 0.267 215 G C 0.829 175.528 174.900 -0.336 0.000 1.024 215 G CA 1.720 46.412 45.100 -0.680 0.000 0.784 215 G HN 2.433 nan 8.290 nan 0.000 0.507 216 S N -1.510 114.205 115.700 0.025 0.000 2.801 216 S HA 0.922 5.410 4.470 0.029 0.000 0.312 216 S C 0.030 174.805 174.600 0.291 0.000 1.112 216 S CA 0.466 58.768 58.200 0.169 0.000 0.943 216 S CB 2.372 65.658 63.200 0.144 0.000 1.269 216 S HN 1.613 nan 8.310 nan 0.000 0.558 217 T N -1.777 112.860 114.554 0.139 0.000 2.907 217 T HA 0.820 5.187 4.350 0.029 0.000 0.290 217 T C -0.759 173.918 174.700 -0.040 0.000 1.066 217 T CA -0.880 61.222 62.100 0.004 0.000 1.012 217 T CB 1.723 70.493 68.868 -0.164 0.000 1.184 217 T HN 1.024 nan 8.240 nan 0.000 0.522 218 R N -0.143 120.306 120.500 -0.086 0.000 2.664 218 R HA 0.536 4.894 4.340 0.029 0.000 0.260 218 R C -1.845 174.429 176.300 -0.044 0.000 1.062 218 R CA -0.492 55.498 56.100 -0.184 0.000 0.902 218 R CB 1.841 31.803 30.300 -0.563 0.000 1.258 218 R HN 0.864 nan 8.270 nan 0.000 0.465 219 S N 4.256 119.898 115.700 -0.098 0.000 2.456 219 S HA 0.727 5.215 4.470 0.029 0.000 0.316 219 S C -0.608 173.940 174.600 -0.087 0.000 1.089 219 S CA -0.553 57.646 58.200 -0.003 0.000 1.101 219 S CB 0.344 63.549 63.200 0.008 0.000 0.995 219 S HN 0.437 nan 8.310 nan 0.000 0.468 220 I N 1.357 121.874 120.570 -0.089 0.000 3.095 220 I HA 0.691 4.878 4.170 0.029 0.000 0.310 220 I C -0.453 175.632 176.117 -0.052 0.000 1.196 220 I CA -0.906 60.297 61.300 -0.162 0.000 0.985 220 I CB 2.058 39.847 38.000 -0.351 0.000 1.250 220 I HN 0.403 nan 8.210 nan 0.000 0.446 221 S N 0.612 116.274 115.700 -0.063 0.000 2.568 221 S HA 1.004 5.492 4.470 0.029 0.000 0.302 221 S C -0.157 174.319 174.600 -0.207 0.000 1.082 221 S CA -0.349 57.850 58.200 -0.003 0.000 1.009 221 S CB 1.726 64.966 63.200 0.065 0.000 1.069 221 S HN 1.362 nan 8.310 nan 0.000 0.500 222 G N 0.284 109.015 108.800 -0.114 0.000 2.350 222 G HA2 0.241 4.218 3.960 0.029 0.000 0.305 222 G HA3 0.241 4.218 3.960 0.029 0.000 0.305 222 G C 0.301 175.322 174.900 0.202 0.000 1.479 222 G CA -0.076 44.868 45.100 -0.259 0.000 0.949 222 G HN 0.805 nan 8.290 nan 0.000 0.651 223 T N -1.848 112.863 114.554 0.262 0.000 3.025 223 T HA -0.003 4.365 4.350 0.029 0.000 0.270 223 T C 2.172 176.955 174.700 0.138 0.000 1.126 223 T CA 2.363 64.593 62.100 0.217 0.000 1.105 223 T CB -0.045 68.920 68.868 0.161 0.000 0.884 223 T HN 0.485 nan 8.240 nan 0.000 0.522 224 S N 0.786 116.558 115.700 0.119 0.000 2.395 224 S HA 0.167 4.655 4.470 0.029 0.000 0.225 224 S C 1.743 176.412 174.600 0.116 0.000 1.027 224 S CA 0.782 59.057 58.200 0.125 0.000 0.965 224 S CB -0.313 62.996 63.200 0.182 0.000 0.812 224 S HN 0.365 nan 8.310 nan 0.000 0.482 225 M N 1.025 120.712 119.600 0.145 0.000 2.394 225 M HA 0.187 4.684 4.480 0.029 0.000 0.264 225 M C 1.932 178.415 176.300 0.305 0.000 1.073 225 M CA 0.621 56.042 55.300 0.202 0.000 1.111 225 M CB -0.467 32.271 32.600 0.231 0.000 1.401 225 M HN 0.324 nan 8.290 nan 0.000 0.448 226 A N -1.114 121.836 122.820 0.217 0.000 1.903 226 A HA -0.040 4.298 4.320 0.029 0.000 0.213 226 A C 2.196 179.877 177.584 0.162 0.000 1.185 226 A CA 1.635 53.783 52.037 0.184 0.000 0.628 226 A CB -0.982 18.099 19.000 0.134 0.000 0.830 226 A HN 0.383 nan 8.150 nan 0.000 0.446 227 T N 1.350 115.976 114.554 0.119 0.000 2.580 227 T HA -0.119 4.249 4.350 0.029 0.000 0.265 227 T C -0.283 174.464 174.700 0.078 0.000 1.063 227 T CA 2.033 64.185 62.100 0.087 0.000 1.170 227 T CB -1.276 67.637 68.868 0.076 0.000 0.863 227 T HN 0.456 nan 8.240 nan 0.000 0.418 228 P HA -0.123 nan 4.420 nan 0.000 0.221 228 P C 1.190 178.457 177.300 -0.054 0.000 1.145 228 P CA 1.306 64.396 63.100 -0.018 0.000 0.795 228 P CB -0.221 31.436 31.700 -0.070 0.000 0.775 229 H N -0.104 118.942 119.070 -0.039 0.000 2.326 229 H HA -0.062 4.511 4.556 0.029 0.000 0.301 229 H C 2.030 177.345 175.328 -0.021 0.000 1.081 229 H CA 1.874 57.882 56.048 -0.067 0.000 1.334 229 H CB -0.514 29.194 29.762 -0.091 0.000 1.385 229 H HN 0.055 nan 8.280 nan 0.000 0.504 230 V N -0.000 120.000 119.914 0.143 0.000 2.667 230 V HA 0.014 4.152 4.120 0.029 0.000 0.252 230 V C 2.435 178.583 176.094 0.091 0.000 1.065 230 V CA 1.431 63.797 62.300 0.111 0.000 1.083 230 V CB -0.754 31.131 31.823 0.102 0.000 0.692 230 V HN 0.347 nan 8.190 nan 0.000 0.468 231 A N 1.092 123.952 122.820 0.068 0.000 1.902 231 A HA 0.081 4.419 4.320 0.029 0.000 0.217 231 A C 2.359 179.973 177.584 0.051 0.000 1.181 231 A CA 1.834 53.906 52.037 0.057 0.000 0.623 231 A CB -1.411 17.615 19.000 0.044 0.000 0.818 231 A HN 0.737 nan 8.150 nan 0.000 0.443 232 G N -0.656 108.158 108.800 0.023 0.000 2.430 232 G HA2 0.007 3.985 3.960 0.029 0.000 0.216 232 G HA3 0.007 3.985 3.960 0.029 0.000 0.216 232 G C 1.431 176.380 174.900 0.082 0.000 1.146 232 G CA 0.942 46.052 45.100 0.016 0.000 0.793 232 G HN 0.422 nan 8.290 nan 0.000 0.537 233 L N 1.476 122.758 121.223 0.097 0.000 2.046 233 L HA 0.121 4.479 4.340 0.029 0.000 0.208 233 L C 3.035 180.047 176.870 0.236 0.000 1.077 233 L CA 2.091 57.037 54.840 0.176 0.000 0.747 233 L CB -0.701 41.453 42.059 0.158 0.000 0.896 233 L HN 0.224 nan 8.230 nan 0.000 0.432 234 A N -0.406 122.514 122.820 0.167 0.000 1.851 234 A HA -0.170 4.168 4.320 0.029 0.000 0.216 234 A C 2.475 180.134 177.584 0.125 0.000 1.195 234 A CA 2.207 54.330 52.037 0.143 0.000 0.622 234 A CB -1.386 17.680 19.000 0.109 0.000 0.831 234 A HN 0.571 nan 8.150 nan 0.000 0.444 235 A N -1.525 121.363 122.820 0.114 0.000 1.908 235 A HA -0.174 4.164 4.320 0.029 0.000 0.218 235 A C 2.179 179.833 177.584 0.116 0.000 1.181 235 A CA 1.899 53.990 52.037 0.090 0.000 0.627 235 A CB -0.896 18.142 19.000 0.064 0.000 0.818 235 A HN 0.878 nan 8.150 nan 0.000 0.445 236 Y N 0.165 120.485 120.300 0.034 0.000 2.181 236 Y HA -0.108 4.459 4.550 0.028 0.000 0.288 236 Y C 1.902 177.836 175.900 0.056 0.000 1.146 236 Y CA 1.796 59.925 58.100 0.049 0.000 1.164 236 Y CB -0.253 38.249 38.460 0.070 0.000 0.982 236 Y HN 0.200 nan 8.280 nan 0.000 0.515 237 L N -0.488 120.770 121.223 0.059 0.000 2.109 237 L HA -0.216 4.142 4.340 0.029 0.000 0.207 237 L C 2.437 179.240 176.870 -0.112 0.000 1.086 237 L CA 1.400 56.209 54.840 -0.051 0.000 0.760 237 L CB -0.374 41.767 42.059 0.137 0.000 0.910 237 L HN 0.353 nan 8.230 nan 0.000 0.437 238 M N -0.914 118.655 119.600 -0.050 0.000 2.175 238 M HA -0.155 4.342 4.480 0.029 0.000 0.264 238 M C 2.383 178.638 176.300 -0.074 0.000 1.063 238 M CA 2.119 57.384 55.300 -0.059 0.000 1.119 238 M CB -0.625 31.968 32.600 -0.012 0.000 1.377 238 M HN 0.348 nan 8.290 nan 0.000 0.415 239 T N -0.711 113.798 114.554 -0.076 0.000 2.995 239 T HA -0.047 4.320 4.350 0.029 0.000 0.269 239 T C 1.564 176.188 174.700 -0.127 0.000 1.091 239 T CA 0.675 62.727 62.100 -0.079 0.000 1.128 239 T CB -0.120 68.724 68.868 -0.040 0.000 0.891 239 T HN 0.154 nan 8.240 nan 0.000 0.492 240 L N 1.169 122.266 121.223 -0.211 0.000 2.376 240 L HA 0.374 4.731 4.340 0.029 0.000 0.219 240 L C 2.227 179.013 176.870 -0.140 0.000 1.133 240 L CA 1.252 55.968 54.840 -0.208 0.000 0.816 240 L CB -0.850 41.022 42.059 -0.312 0.000 0.933 240 L HN 0.675 nan 8.230 nan 0.000 0.449 241 G N -1.684 107.038 108.800 -0.130 0.000 2.176 241 G HA2 -0.363 3.614 3.960 0.029 0.000 0.253 241 G HA3 -0.363 3.614 3.960 0.029 0.000 0.253 241 G C 1.341 176.149 174.900 -0.153 0.000 0.979 241 G CA 0.629 45.661 45.100 -0.114 0.000 0.641 241 G HN 0.208 nan 8.290 nan 0.000 0.530 242 K N -0.089 120.186 120.400 -0.209 0.000 2.283 242 K HA 0.256 4.594 4.320 0.029 0.000 0.202 242 K C 1.291 177.568 176.600 -0.539 0.000 1.048 242 K CA 1.455 57.539 56.287 -0.338 0.000 0.948 242 K CB -0.031 32.251 32.500 -0.364 0.000 0.742 242 K HN 0.574 nan 8.250 nan 0.000 0.458 243 T N -1.950 112.370 114.554 -0.391 0.000 2.718 243 T HA 0.442 4.810 4.350 0.029 0.000 0.306 243 T C -1.361 173.249 174.700 -0.150 0.000 1.485 243 T CA -0.421 61.481 62.100 -0.329 0.000 0.997 243 T CB 1.072 69.683 68.868 -0.427 0.000 1.504 243 T HN 0.177 nan 8.240 nan 0.000 0.497 244 T N -0.942 113.561 114.554 -0.085 0.000 2.831 244 T HA 0.757 5.124 4.350 0.029 0.000 0.287 244 T C 1.613 176.310 174.700 -0.005 0.000 1.070 244 T CA 0.074 62.151 62.100 -0.038 0.000 1.010 244 T CB 0.866 69.715 68.868 -0.032 0.000 1.264 244 T HN 0.853 nan 8.240 nan 0.000 0.532 245 A N 0.583 123.408 122.820 0.008 0.000 1.892 245 A HA 0.117 4.455 4.320 0.029 0.000 0.218 245 A C 2.570 180.169 177.584 0.025 0.000 1.188 245 A CA 2.597 54.649 52.037 0.024 0.000 0.631 245 A CB -1.641 17.374 19.000 0.026 0.000 0.822 245 A HN 1.395 nan 8.150 nan 0.000 0.447 246 A N -0.291 122.539 122.820 0.017 0.000 1.930 246 A HA -0.014 4.324 4.320 0.029 0.000 0.217 246 A C 2.351 179.953 177.584 0.030 0.000 1.175 246 A CA 2.185 54.234 52.037 0.020 0.000 0.627 246 A CB -0.644 18.363 19.000 0.013 0.000 0.815 246 A HN 0.957 nan 8.150 nan 0.000 0.443 247 S N -0.850 114.868 115.700 0.030 0.000 2.517 247 S HA 0.429 4.917 4.470 0.029 0.000 0.214 247 S C 1.906 176.558 174.600 0.087 0.000 0.991 247 S CA 0.682 58.913 58.200 0.051 0.000 0.906 247 S CB -0.087 63.133 63.200 0.033 0.000 0.789 247 S HN 0.745 nan 8.310 nan 0.000 0.513 248 A N 1.407 124.272 122.820 0.076 0.000 1.903 248 A HA -0.213 4.124 4.320 0.029 0.000 0.219 248 A C 2.462 180.140 177.584 0.156 0.000 1.191 248 A CA 1.814 53.919 52.037 0.114 0.000 0.638 248 A CB -1.612 17.438 19.000 0.084 0.000 0.823 248 A HN 0.682 nan 8.150 nan 0.000 0.451 249 c N 0.036 118.704 118.600 0.114 0.000 2.429 249 c HA -0.099 4.489 4.570 0.029 0.000 0.277 249 c C 3.034 177.190 174.090 0.111 0.000 1.262 249 c CA 1.478 57.870 56.329 0.104 0.000 1.733 249 c CB -1.201 41.353 42.510 0.075 0.000 2.010 249 c HN 0.725 nan 8.230 nan 0.000 0.483 250 R N -0.448 120.119 120.500 0.112 0.000 2.081 250 R HA -0.198 4.160 4.340 0.029 0.000 0.235 250 R C 2.229 178.607 176.300 0.130 0.000 1.131 250 R CA 2.346 58.509 56.100 0.105 0.000 0.960 250 R CB -1.525 28.835 30.300 0.100 0.000 0.856 250 R HN 0.687 nan 8.270 nan 0.000 0.436 251 Y N 1.209 121.539 120.300 0.049 0.000 2.242 251 Y HA -0.046 4.521 4.550 0.029 0.000 0.291 251 Y C 2.252 178.193 175.900 0.069 0.000 1.137 251 Y CA 1.557 59.689 58.100 0.053 0.000 1.181 251 Y CB -0.131 38.356 38.460 0.046 0.000 0.989 251 Y HN -0.014 nan 8.280 nan 0.000 0.527 252 I N -0.268 120.379 120.570 0.128 0.000 2.252 252 I HA -0.285 3.903 4.170 0.029 0.000 0.245 252 I C 2.598 178.733 176.117 0.030 0.000 1.102 252 I CA 1.128 62.474 61.300 0.077 0.000 1.385 252 I CB -0.567 37.524 38.000 0.151 0.000 1.064 252 I HN 0.322 nan 8.210 nan 0.000 0.414 253 A N 0.200 123.047 122.820 0.044 0.000 1.873 253 A HA -0.226 4.111 4.320 0.029 0.000 0.215 253 A C 1.964 179.552 177.584 0.006 0.000 1.186 253 A CA 1.864 53.927 52.037 0.044 0.000 0.616 253 A CB -0.563 18.470 19.000 0.055 0.000 0.823 253 A HN 0.296 nan 8.150 nan 0.000 0.442 254 D N -0.529 119.850 120.400 -0.034 0.000 2.218 254 D HA -0.089 4.568 4.640 0.029 0.000 0.204 254 D C 1.782 178.021 176.300 -0.102 0.000 0.976 254 D CA 1.838 55.802 54.000 -0.060 0.000 0.853 254 D CB -0.153 40.607 40.800 -0.067 0.000 0.939 254 D HN 0.616 nan 8.370 nan 0.000 0.481 255 T N -2.780 111.672 114.554 -0.170 0.000 3.092 255 T HA 0.555 4.923 4.350 0.029 0.000 0.258 255 T C 0.675 175.406 174.700 0.052 0.000 1.031 255 T CA -0.310 61.714 62.100 -0.127 0.000 0.925 255 T CB 0.350 69.018 68.868 -0.333 0.000 1.036 255 T HN 0.035 nan 8.240 nan 0.000 0.544 256 A N 1.683 124.542 122.820 0.064 0.000 2.366 256 A HA 0.445 4.783 4.320 0.029 0.000 0.249 256 A C 0.218 177.871 177.584 0.115 0.000 1.084 256 A CA -0.592 51.525 52.037 0.134 0.000 0.794 256 A CB -0.261 18.802 19.000 0.105 0.000 1.034 256 A HN 0.608 nan 8.150 nan 0.000 0.491 257 N N 0.965 119.712 118.700 0.077 0.000 2.468 257 N HA 0.192 4.949 4.740 0.029 0.000 0.265 257 N C -0.380 175.127 175.510 -0.005 0.000 1.199 257 N CA 0.100 53.127 53.050 -0.039 0.000 0.928 257 N CB 0.593 38.994 38.487 -0.144 0.000 1.059 257 N HN 0.477 nan 8.380 nan 0.000 0.467 258 K N 1.150 121.543 120.400 -0.011 0.000 2.123 258 K HA 0.379 4.717 4.320 0.029 0.000 0.259 258 K C 0.829 177.415 176.600 -0.023 0.000 0.960 258 K CA -0.793 55.491 56.287 -0.006 0.000 0.872 258 K CB 1.396 33.897 32.500 0.003 0.000 1.079 258 K HN 0.724 nan 8.250 nan 0.000 0.440 259 G N 1.901 110.684 108.800 -0.028 0.000 2.168 259 G HA2 -0.260 3.718 3.960 0.029 0.000 0.257 259 G HA3 -0.260 3.718 3.960 0.029 0.000 0.257 259 G C 0.142 175.014 174.900 -0.048 0.000 0.997 259 G CA 0.609 45.687 45.100 -0.037 0.000 0.708 259 G HN 0.663 nan 8.290 nan 0.000 0.520 260 D N -0.358 120.009 120.400 -0.056 0.000 2.305 260 D HA 0.151 4.808 4.640 0.029 0.000 0.206 260 D C 1.618 177.875 176.300 -0.071 0.000 0.974 260 D CA 0.358 54.323 54.000 -0.057 0.000 0.871 260 D CB 0.195 40.962 40.800 -0.055 0.000 0.947 260 D HN 0.515 nan 8.370 nan 0.000 0.516 261 L N 0.839 121.997 121.223 -0.108 0.000 2.334 261 L HA 0.280 4.637 4.340 0.029 0.000 0.277 261 L C 0.728 177.518 176.870 -0.134 0.000 1.075 261 L CA -0.509 54.240 54.840 -0.151 0.000 0.804 261 L CB 1.485 43.370 42.059 -0.289 0.000 1.174 261 L HN -0.127 nan 8.230 nan 0.000 0.438 262 S N 0.784 116.413 115.700 -0.117 0.000 2.664 262 S HA 0.442 4.930 4.470 0.029 0.000 0.304 262 S C 0.250 174.784 174.600 -0.111 0.000 1.099 262 S CA -0.539 57.604 58.200 -0.095 0.000 1.003 262 S CB 1.662 64.823 63.200 -0.065 0.000 1.092 262 S HN 0.756 nan 8.310 nan 0.000 0.525 263 N N -0.746 117.898 118.700 -0.094 0.000 2.829 263 N HA -0.127 4.631 4.740 0.029 0.000 0.250 263 N C -1.098 174.338 175.510 -0.124 0.000 1.090 263 N CA 0.557 53.548 53.050 -0.098 0.000 0.781 263 N CB -1.500 36.935 38.487 -0.086 0.000 1.124 263 N HN 0.641 nan 8.380 nan 0.000 0.559 264 I N 1.707 122.197 120.570 -0.133 0.000 2.301 264 I HA 0.354 4.542 4.170 0.029 0.000 0.292 264 I C -1.410 174.654 176.117 -0.089 0.000 1.046 264 I CA -2.095 59.123 61.300 -0.135 0.000 1.282 264 I CB 0.151 38.051 38.000 -0.166 0.000 1.409 264 I HN 0.025 nan 8.210 nan 0.000 0.484 265 P HA 0.034 nan 4.420 nan 0.000 0.270 265 P C -0.394 176.927 177.300 0.036 0.000 1.223 265 P CA -0.255 62.771 63.100 -0.123 0.000 0.785 265 P CB 0.365 31.820 31.700 -0.408 0.000 0.923 266 F N 1.423 121.342 119.950 -0.051 0.000 2.506 266 F HA 0.407 4.952 4.527 0.030 0.000 0.371 266 F C 1.303 177.122 175.800 0.032 0.000 1.078 266 F CA 1.332 59.328 58.000 -0.007 0.000 1.195 266 F CB -0.126 38.868 39.000 -0.011 0.000 1.099 266 F HN 0.614 nan 8.300 nan 0.000 0.548 267 G N 3.046 111.508 108.800 -0.563 0.000 2.201 267 G HA2 -0.202 3.775 3.960 0.029 0.000 0.212 267 G HA3 -0.202 3.775 3.960 0.029 0.000 0.212 267 G C 0.135 174.974 174.900 -0.101 0.000 0.994 267 G CA -0.039 44.828 45.100 -0.389 0.000 0.644 267 G HN 0.847 nan 8.290 nan 0.000 0.508 268 T N 1.754 116.301 114.554 -0.012 0.000 2.824 268 T HA 0.588 4.956 4.350 0.029 0.000 0.280 268 T C 0.708 175.467 174.700 0.098 0.000 0.995 268 T CA 0.162 62.332 62.100 0.117 0.000 1.009 268 T CB 2.183 71.196 68.868 0.241 0.000 0.955 268 T HN 1.350 nan 8.240 nan 0.000 0.452 269 V N 2.183 122.190 119.914 0.155 0.000 2.763 269 V HA 0.245 4.383 4.120 0.029 0.000 0.306 269 V C 0.487 176.665 176.094 0.139 0.000 1.059 269 V CA -0.424 61.955 62.300 0.132 0.000 1.138 269 V CB 0.163 32.072 31.823 0.143 0.000 0.940 269 V HN 0.977 nan 8.190 nan 0.000 0.489 270 N N 3.692 122.415 118.700 0.039 0.000 3.301 270 N HA 0.508 5.265 4.740 0.029 0.000 0.289 270 N C -0.957 174.555 175.510 0.003 0.000 1.343 270 N CA -0.464 52.559 53.050 -0.046 0.000 1.136 270 N CB 0.001 38.448 38.487 -0.067 0.000 1.402 270 N HN 0.771 nan 8.380 nan 0.000 0.516 271 L N 1.773 123.055 121.223 0.099 0.000 2.386 271 L HA 0.565 4.923 4.340 0.029 0.000 0.271 271 L C -1.093 175.890 176.870 0.188 0.000 0.993 271 L CA -1.130 53.784 54.840 0.124 0.000 0.819 271 L CB 2.028 44.169 42.059 0.137 0.000 1.294 271 L HN 0.189 nan 8.230 nan 0.000 0.414 272 L N 2.998 124.301 121.223 0.133 0.000 2.376 272 L HA 0.755 5.112 4.340 0.029 0.000 0.275 272 L C 0.239 177.206 176.870 0.161 0.000 0.987 272 L CA -0.165 54.769 54.840 0.157 0.000 0.828 272 L CB 1.584 43.699 42.059 0.093 0.000 1.249 272 L HN 0.716 nan 8.230 nan 0.000 0.409 273 A N 4.031 126.952 122.820 0.170 0.000 2.603 273 A HA 0.229 4.566 4.320 0.029 0.000 0.235 273 A C -1.107 176.630 177.584 0.255 0.000 1.035 273 A CA 0.776 52.921 52.037 0.180 0.000 0.755 273 A CB -0.345 18.743 19.000 0.147 0.000 0.954 273 A HN 0.818 nan 8.150 nan 0.000 0.511 274 Y N 2.407 122.765 120.300 0.097 0.000 2.479 274 Y HA 0.394 4.961 4.550 0.029 0.000 0.338 274 Y C 0.391 176.382 175.900 0.152 0.000 1.055 274 Y CA -1.516 56.652 58.100 0.114 0.000 1.023 274 Y CB 1.372 39.887 38.460 0.091 0.000 1.287 274 Y HN 0.719 nan 8.280 nan 0.000 0.447 275 N N 2.994 121.573 118.700 -0.201 0.000 2.412 275 N HA -0.034 4.724 4.740 0.029 0.000 0.184 275 N C -0.511 174.845 175.510 -0.257 0.000 1.101 275 N CA 0.947 53.944 53.050 -0.089 0.000 0.881 275 N CB -0.269 38.257 38.487 0.065 0.000 0.969 275 N HN 0.784 nan 8.380 nan 0.000 0.459 276 N N -0.513 117.583 118.700 -1.007 0.000 2.735 276 N HA -0.276 4.482 4.740 0.029 0.000 0.248 276 N C -1.483 173.931 175.510 -0.159 0.000 1.083 276 N CA 0.496 53.131 53.050 -0.691 0.000 0.703 276 N CB -1.517 36.824 38.487 -0.242 0.000 1.005 276 N HN 0.499 nan 8.380 nan 0.000 0.550 277 Y N 2.006 122.196 120.300 -0.183 0.000 2.841 277 Y HA 0.285 4.852 4.550 0.029 0.000 0.329 277 Y C 0.241 176.126 175.900 -0.025 0.000 1.062 277 Y CA -0.471 57.613 58.100 -0.028 0.000 1.281 277 Y CB 0.239 38.728 38.460 0.048 0.000 1.147 277 Y HN 0.029 nan 8.280 nan 0.000 0.521 278 Q N 3.441 123.215 119.800 -0.043 0.000 2.259 278 Q HA 0.705 5.062 4.340 0.029 0.000 0.246 278 Q C -0.257 175.557 176.000 -0.311 0.000 0.920 278 Q CA -0.613 55.137 55.803 -0.088 0.000 0.895 278 Q CB 1.554 30.269 28.738 -0.038 0.000 1.220 278 Q HN 0.754 nan 8.270 nan 0.000 0.439 279 A N 0.000 122.649 122.820 -0.285 0.000 2.254 279 A HA 0.000 4.338 4.320 0.029 0.000 0.244 279 A CA 0.000 51.878 52.037 -0.265 0.000 0.836 279 A CB 0.000 18.895 19.000 -0.175 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486