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 1pj8_1_A 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 0.000 177.209 177.584 -0.625 0.000 1.274 1 A CA 0.000 51.688 52.037 -0.582 0.000 0.836 1 A CB 0.000 18.452 19.000 -0.913 0.000 0.831 2 A N 0.430 123.038 122.820 -0.352 0.000 2.475 2 A HA 0.820 5.155 4.320 0.025 0.000 0.301 2 A C -0.761 176.745 177.584 -0.130 0.000 1.059 2 A CA -0.330 51.547 52.037 -0.267 0.000 0.710 2 A CB 1.657 20.558 19.000 -0.166 0.000 1.288 2 A HN 1.092 nan 8.150 nan 0.000 0.408 3 Q N 1.357 121.118 119.800 -0.066 0.000 2.341 3 Q HA 0.477 4.832 4.340 0.025 0.000 0.268 3 Q C -0.863 175.114 176.000 -0.039 0.000 1.013 3 Q CA -0.256 55.560 55.803 0.022 0.000 0.798 3 Q CB 1.481 30.306 28.738 0.145 0.000 1.253 3 Q HN 0.714 nan 8.270 nan 0.000 0.457 4 T N 3.126 117.654 114.554 -0.042 0.000 2.909 4 T HA 0.191 4.555 4.350 0.025 0.000 0.289 4 T C -0.049 174.643 174.700 -0.013 0.000 1.005 4 T CA 0.093 62.169 62.100 -0.041 0.000 1.084 4 T CB 0.129 68.978 68.868 -0.031 0.000 0.975 4 T HN 0.941 nan 8.240 nan 0.000 0.509 5 N N 0.931 119.632 118.700 0.001 0.000 2.714 5 N HA -0.190 4.564 4.740 0.025 0.000 0.252 5 N C -0.209 175.315 175.510 0.024 0.000 1.014 5 N CA 0.056 53.119 53.050 0.021 0.000 0.735 5 N CB -0.721 37.779 38.487 0.022 0.000 0.924 5 N HN 0.707 nan 8.380 nan 0.000 0.540 6 A N 0.415 123.249 122.820 0.024 0.000 2.313 6 A HA 0.523 4.858 4.320 0.025 0.000 0.261 6 A C -1.778 175.828 177.584 0.037 0.000 1.090 6 A CA -0.980 51.067 52.037 0.017 0.000 0.807 6 A CB 0.266 19.287 19.000 0.036 0.000 1.055 6 A HN 0.051 nan 8.150 nan 0.000 0.492 7 P HA -0.068 nan 4.420 nan 0.000 0.266 7 P C 1.034 178.337 177.300 0.005 0.000 1.195 7 P CA -0.151 62.974 63.100 0.041 0.000 0.768 7 P CB 0.252 31.955 31.700 0.005 0.000 0.838 8 W N 2.975 124.278 121.300 0.006 0.000 2.321 8 W HA -0.152 4.519 4.660 0.018 0.000 0.306 8 W C 1.307 177.809 176.519 -0.028 0.000 1.217 8 W CA 1.492 58.825 57.345 -0.020 0.000 1.257 8 W CB -2.024 27.410 29.460 -0.044 0.000 1.145 8 W HN 0.407 nan 8.180 nan 0.000 0.509 9 G N 2.116 110.269 108.800 -1.079 0.000 2.422 9 G HA2 -0.217 3.758 3.960 0.025 0.000 0.218 9 G HA3 -0.217 3.758 3.960 0.025 0.000 0.218 9 G C 1.836 176.473 174.900 -0.439 0.000 1.146 9 G CA 1.370 45.803 45.100 -1.112 0.000 0.769 9 G HN 0.307 nan 8.290 nan 0.000 0.547 10 L N 0.397 121.412 121.223 -0.348 0.000 2.056 10 L HA -0.018 4.337 4.340 0.025 0.000 0.207 10 L C 3.409 180.105 176.870 -0.291 0.000 1.078 10 L CA 1.028 55.550 54.840 -0.530 0.000 0.749 10 L CB -0.492 41.151 42.059 -0.692 0.000 0.901 10 L HN 0.322 nan 8.230 nan 0.000 0.433 11 A N 0.091 122.877 122.820 -0.056 0.000 1.902 11 A HA -0.245 4.090 4.320 0.025 0.000 0.217 11 A C 2.327 180.006 177.584 0.159 0.000 1.181 11 A CA 1.648 53.756 52.037 0.118 0.000 0.623 11 A CB -0.460 18.616 19.000 0.126 0.000 0.818 11 A HN 0.245 nan 8.150 nan 0.000 0.443 12 R N 0.239 120.811 120.500 0.120 0.000 2.091 12 R HA -0.004 4.351 4.340 0.025 0.000 0.238 12 R C 1.671 178.065 176.300 0.157 0.000 1.136 12 R CA 1.646 57.841 56.100 0.158 0.000 0.959 12 R CB -0.696 29.724 30.300 0.201 0.000 0.856 12 R HN 0.557 nan 8.270 nan 0.000 0.437 13 I N 0.222 120.857 120.570 0.109 0.000 2.830 13 I HA -0.133 4.052 4.170 0.025 0.000 0.263 13 I C 0.761 177.080 176.117 0.336 0.000 1.230 13 I CA 1.365 62.767 61.300 0.170 0.000 1.480 13 I CB -0.096 37.921 38.000 0.027 0.000 1.095 13 I HN 0.254 nan 8.210 nan 0.000 0.455 14 S N -2.049 113.887 115.700 0.393 0.000 2.664 14 S HA 0.214 4.699 4.470 0.025 0.000 0.245 14 S C 0.329 175.259 174.600 0.549 0.000 1.019 14 S CA -0.580 57.913 58.200 0.488 0.000 0.996 14 S CB 0.379 63.883 63.200 0.508 0.000 0.878 14 S HN 0.146 nan 8.310 nan 0.000 0.493 15 S N -0.235 115.729 115.700 0.441 0.000 2.568 15 S HA 0.571 5.056 4.470 0.025 0.000 0.293 15 S C 0.418 175.014 174.600 -0.007 0.000 1.089 15 S CA -0.311 58.048 58.200 0.265 0.000 0.945 15 S CB 1.942 65.265 63.200 0.205 0.000 1.077 15 S HN 0.180 nan 8.310 nan 0.000 0.485 16 T N 1.788 116.281 114.554 -0.101 0.000 3.065 16 T HA 0.287 4.652 4.350 0.025 0.000 0.252 16 T C 0.239 174.858 174.700 -0.134 0.000 1.099 16 T CA 0.650 62.577 62.100 -0.288 0.000 1.063 16 T CB -0.296 68.445 68.868 -0.212 0.000 0.948 16 T HN 0.733 nan 8.240 nan 0.000 0.506 17 S N 1.661 117.337 115.700 -0.041 0.000 2.569 17 S HA 0.742 5.227 4.470 0.025 0.000 0.280 17 S C -3.202 171.409 174.600 0.018 0.000 1.111 17 S CA -1.535 56.657 58.200 -0.014 0.000 0.887 17 S CB 2.348 65.549 63.200 0.000 0.000 1.095 17 S HN -0.026 nan 8.310 nan 0.000 0.476 18 P HA 0.465 nan 4.420 nan 0.000 0.274 18 P C 0.938 178.237 177.300 -0.001 0.000 1.256 18 P CA 0.649 63.748 63.100 -0.001 0.000 0.795 18 P CB 0.291 31.959 31.700 -0.054 0.000 1.038 19 G N -0.965 107.823 108.800 -0.020 0.000 2.175 19 G HA2 -0.192 3.783 3.960 0.025 0.000 0.244 19 G HA3 -0.192 3.783 3.960 0.025 0.000 0.244 19 G C 0.342 175.266 174.900 0.039 0.000 0.982 19 G CA 0.426 45.518 45.100 -0.013 0.000 0.641 19 G HN 0.928 nan 8.290 nan 0.000 0.527 20 T N -1.554 113.047 114.554 0.078 0.000 2.847 20 T HA 0.682 5.047 4.350 0.025 0.000 0.279 20 T C 1.244 176.004 174.700 0.100 0.000 0.984 20 T CA 0.759 62.920 62.100 0.102 0.000 0.988 20 T CB 1.757 70.714 68.868 0.148 0.000 1.040 20 T HN 1.123 nan 8.240 nan 0.000 0.528 21 S N -1.593 114.155 115.700 0.080 0.000 2.733 21 S HA 0.259 4.743 4.470 0.025 0.000 0.247 21 S C 0.303 174.916 174.600 0.021 0.000 1.043 21 S CA -0.574 57.664 58.200 0.064 0.000 1.066 21 S CB -0.004 63.228 63.200 0.053 0.000 1.045 21 S HN 0.746 nan 8.310 nan 0.000 0.586 22 T N 2.910 117.442 114.554 -0.036 0.000 2.829 22 T HA 0.453 4.818 4.350 0.025 0.000 0.282 22 T C -1.500 173.085 174.700 -0.192 0.000 0.990 22 T CA -0.241 61.737 62.100 -0.203 0.000 1.028 22 T CB 0.894 69.483 68.868 -0.466 0.000 0.951 22 T HN 0.317 nan 8.240 nan 0.000 0.460 23 Y N 3.836 123.974 120.300 -0.269 0.000 2.353 23 Y HA 0.486 5.049 4.550 0.022 0.000 0.340 23 Y C -1.582 174.237 175.900 -0.135 0.000 0.972 23 Y CA -2.176 55.844 58.100 -0.133 0.000 1.157 23 Y CB 0.119 38.538 38.460 -0.069 0.000 1.157 23 Y HN 0.565 nan 8.280 nan 0.000 0.495 24 Y N 7.546 127.785 120.300 -0.102 0.000 2.341 24 Y HA 0.515 5.082 4.550 0.028 0.000 0.337 24 Y C -0.791 174.645 175.900 -0.773 0.000 1.014 24 Y CA -0.837 57.034 58.100 -0.381 0.000 1.111 24 Y CB 0.907 39.345 38.460 -0.036 0.000 1.194 24 Y HN 0.582 nan 8.280 nan 0.000 0.462 25 Y N -1.212 118.411 120.300 -1.128 0.000 2.638 25 Y HA 0.522 5.085 4.550 0.022 0.000 0.335 25 Y C -1.549 173.875 175.900 -0.794 0.000 1.155 25 Y CA -1.895 55.614 58.100 -0.986 0.000 1.046 25 Y CB 1.091 39.031 38.460 -0.867 0.000 1.303 25 Y HN 0.508 nan 8.280 nan 0.000 0.460 26 D N 0.981 121.359 120.400 -0.037 0.000 2.350 26 D HA 0.165 4.819 4.640 0.025 0.000 0.249 26 D C 0.432 176.797 176.300 0.110 0.000 1.119 26 D CA -0.040 54.018 54.000 0.096 0.000 0.886 26 D CB 1.311 42.241 40.800 0.216 0.000 1.195 26 D HN 0.636 nan 8.370 nan 0.000 0.437 27 E N 1.112 121.295 120.200 -0.029 0.000 2.219 27 E HA -0.213 4.152 4.350 0.025 0.000 0.198 27 E C 2.001 178.662 176.600 0.102 0.000 0.998 27 E CA 1.270 57.683 56.400 0.021 0.000 0.818 27 E CB -0.326 29.361 29.700 -0.022 0.000 0.741 27 E HN 0.550 nan 8.360 nan 0.000 0.477 28 S N 0.577 116.317 115.700 0.066 0.000 2.402 28 S HA -0.155 4.330 4.470 0.025 0.000 0.233 28 S C 1.647 176.295 174.600 0.080 0.000 1.030 28 S CA 0.761 58.981 58.200 0.033 0.000 1.003 28 S CB -0.611 62.565 63.200 -0.040 0.000 0.813 28 S HN 0.469 nan 8.310 nan 0.000 0.477 29 A N 0.650 123.582 122.820 0.186 0.000 2.748 29 A HA 0.086 4.420 4.320 0.025 0.000 0.297 29 A C 1.655 179.334 177.584 0.159 0.000 1.508 29 A CA 1.134 53.324 52.037 0.255 0.000 0.799 29 A CB -2.283 16.841 19.000 0.206 0.000 1.011 29 A HN 2.295 nan 8.150 nan 0.000 0.500 30 G N -2.202 106.665 108.800 0.112 0.000 2.162 30 G HA2 -0.230 3.745 3.960 0.025 0.000 0.260 30 G HA3 -0.230 3.745 3.960 0.025 0.000 0.260 30 G C 0.051 174.967 174.900 0.026 0.000 0.976 30 G CA 1.129 46.271 45.100 0.070 0.000 0.655 30 G HN 2.138 nan 8.290 nan 0.000 0.533 31 Q N -0.907 118.904 119.800 0.019 0.000 2.364 31 Q HA 0.466 4.821 4.340 0.025 0.000 0.267 31 Q C 1.385 177.384 176.000 -0.002 0.000 0.999 31 Q CA 0.262 56.067 55.803 0.004 0.000 0.886 31 Q CB 1.194 29.935 28.738 0.006 0.000 1.243 31 Q HN 1.555 nan 8.270 nan 0.000 0.415 32 G N 1.410 110.209 108.800 -0.002 0.000 2.234 32 G HA2 -0.317 3.658 3.960 0.025 0.000 0.235 32 G HA3 -0.317 3.658 3.960 0.025 0.000 0.235 32 G C 0.207 175.115 174.900 0.015 0.000 0.997 32 G CA 0.102 45.205 45.100 0.005 0.000 0.623 32 G HN 1.078 nan 8.290 nan 0.000 0.514 33 S N -0.933 114.775 115.700 0.013 0.000 2.687 33 S HA 0.779 5.264 4.470 0.025 0.000 0.283 33 S C -0.064 174.551 174.600 0.024 0.000 1.170 33 S CA -0.134 58.084 58.200 0.029 0.000 1.008 33 S CB 2.514 65.733 63.200 0.031 0.000 1.026 33 S HN 0.997 nan 8.310 nan 0.000 0.541 34 c N 1.214 119.853 118.600 0.065 0.000 2.698 34 c HA 0.771 5.356 4.570 0.025 0.000 0.309 34 c C -0.678 173.469 174.090 0.095 0.000 1.186 34 c CA -0.631 55.735 56.329 0.061 0.000 1.474 34 c CB 1.163 43.825 42.510 0.255 0.000 2.020 34 c HN 0.771 nan 8.230 nan 0.000 0.474 35 V N 2.686 122.601 119.914 0.002 0.000 2.483 35 V HA 0.361 4.496 4.120 0.025 0.000 0.297 35 V C -1.088 175.049 176.094 0.072 0.000 1.027 35 V CA -0.561 61.784 62.300 0.075 0.000 0.855 35 V CB 1.018 32.847 31.823 0.009 0.000 0.995 35 V HN 0.822 nan 8.190 nan 0.000 0.424 36 Y N 3.021 123.405 120.300 0.139 0.000 2.316 36 Y HA 0.469 5.034 4.550 0.025 0.000 0.331 36 Y C 0.349 176.297 175.900 0.080 0.000 1.083 36 Y CA -0.506 57.693 58.100 0.164 0.000 1.206 36 Y CB 1.625 40.187 38.460 0.171 0.000 1.195 36 Y HN 0.390 nan 8.280 nan 0.000 0.497 37 V N 6.326 126.340 119.914 0.166 0.000 2.311 37 V HA 0.260 4.394 4.120 0.025 0.000 0.275 37 V C -0.059 176.098 176.094 0.105 0.000 1.022 37 V CA -0.702 61.646 62.300 0.079 0.000 0.830 37 V CB 0.525 32.337 31.823 -0.018 0.000 1.012 37 V HN 0.598 nan 8.190 nan 0.000 0.452 38 I N 5.251 125.885 120.570 0.107 0.000 2.287 38 I HA 0.475 4.660 4.170 0.025 0.000 0.290 38 I C 0.195 176.357 176.117 0.075 0.000 1.069 38 I CA 0.460 61.827 61.300 0.111 0.000 1.237 38 I CB 0.585 38.652 38.000 0.111 0.000 1.418 38 I HN 0.669 nan 8.210 nan 0.000 0.481 39 D N 2.442 122.887 120.400 0.075 0.000 4.630 39 D HA 0.048 4.703 4.640 0.025 0.000 0.339 39 D C 0.817 177.159 176.300 0.070 0.000 1.710 39 D CA 0.148 54.183 54.000 0.058 0.000 0.986 39 D CB 0.880 41.674 40.800 -0.011 0.000 1.495 39 D HN 0.359 nan 8.370 nan 0.000 0.670 40 T N -0.790 113.788 114.554 0.040 0.000 3.129 40 T HA 0.521 4.885 4.350 0.025 0.000 0.251 40 T C 1.023 175.718 174.700 -0.008 0.000 1.117 40 T CA 1.023 63.129 62.100 0.011 0.000 1.034 40 T CB 0.189 69.053 68.868 -0.007 0.000 0.968 40 T HN 0.847 nan 8.240 nan 0.000 0.526 41 G N 0.698 109.496 108.800 -0.004 0.000 2.434 41 G HA2 0.152 4.127 3.960 0.025 0.000 0.671 41 G HA3 0.152 4.127 3.960 0.025 0.000 0.671 41 G C -1.375 173.489 174.900 -0.061 0.000 1.280 41 G CA -0.694 44.394 45.100 -0.019 0.000 0.975 41 G HN 0.527 nan 8.290 nan 0.000 0.510 42 I N -0.169 120.356 120.570 -0.076 0.000 2.686 42 I HA 0.380 4.565 4.170 0.025 0.000 0.295 42 I C 0.045 176.124 176.117 -0.063 0.000 1.114 42 I CA -0.673 60.559 61.300 -0.114 0.000 1.038 42 I CB 2.407 40.259 38.000 -0.246 0.000 1.238 42 I HN 0.700 nan 8.210 nan 0.000 0.420 43 E N 4.621 124.835 120.200 0.024 0.000 1.861 43 E HA 0.296 4.661 4.350 0.025 0.000 0.263 43 E C 0.858 177.557 176.600 0.165 0.000 1.137 43 E CA -0.102 56.353 56.400 0.092 0.000 0.944 43 E CB 0.888 30.668 29.700 0.132 0.000 1.092 43 E HN 0.792 nan 8.360 nan 0.000 0.420 44 A N 3.063 125.907 122.820 0.040 0.000 2.024 44 A HA -0.194 4.141 4.320 0.025 0.000 0.220 44 A C 2.079 179.756 177.584 0.154 0.000 1.164 44 A CA 1.740 53.787 52.037 0.016 0.000 0.643 44 A CB -0.341 18.635 19.000 -0.040 0.000 0.806 44 A HN 0.627 nan 8.150 nan 0.000 0.451 45 S N -1.401 114.386 115.700 0.144 0.000 2.603 45 S HA -0.001 4.484 4.470 0.025 0.000 0.220 45 S C 0.563 175.261 174.600 0.162 0.000 0.967 45 S CA -0.014 58.259 58.200 0.122 0.000 0.920 45 S CB -0.777 62.460 63.200 0.061 0.000 0.773 45 S HN 0.683 nan 8.310 nan 0.000 0.529 46 H N 3.255 122.429 119.070 0.173 0.000 3.004 46 H HA 0.158 4.728 4.556 0.024 0.000 0.316 46 H C -1.567 173.779 175.328 0.029 0.000 1.014 46 H CA -1.309 54.792 56.048 0.089 0.000 1.454 46 H CB 0.829 30.620 29.762 0.049 0.000 1.472 46 H HN 0.062 nan 8.280 nan 0.000 0.571 47 P HA -0.218 nan 4.420 nan 0.000 0.217 47 P C 1.008 178.363 177.300 0.091 0.000 1.148 47 P CA 1.149 64.315 63.100 0.110 0.000 0.834 47 P CB 0.304 32.032 31.700 0.048 0.000 0.783 48 E N -1.793 118.460 120.200 0.089 0.000 2.338 48 E HA -0.092 4.273 4.350 0.025 0.000 0.197 48 E C 1.360 177.779 176.600 -0.302 0.000 1.007 48 E CA 0.782 57.057 56.400 -0.208 0.000 0.849 48 E CB -0.410 29.014 29.700 -0.461 0.000 0.774 48 E HN 0.355 nan 8.360 nan 0.000 0.506 49 F N 0.575 120.537 119.950 0.020 0.000 2.664 49 F HA 0.087 4.630 4.527 0.027 0.000 0.296 49 F C 0.942 176.727 175.800 -0.025 0.000 1.125 49 F CA 0.150 58.133 58.000 -0.028 0.000 1.444 49 F CB 0.013 38.995 39.000 -0.030 0.000 1.114 49 F HN -0.067 nan 8.300 nan 0.000 0.576 50 E N -0.452 119.822 120.200 0.124 0.000 2.660 50 E HA -0.284 4.081 4.350 0.025 0.000 0.260 50 E C 1.460 178.097 176.600 0.063 0.000 1.122 50 E CA 0.330 56.771 56.400 0.067 0.000 0.755 50 E CB -1.772 27.949 29.700 0.035 0.000 1.345 50 E HN 0.586 nan 8.360 nan 0.000 0.421 51 G N -0.092 108.760 108.800 0.087 0.000 2.162 51 G HA2 -0.401 3.574 3.960 0.025 0.000 0.260 51 G HA3 -0.401 3.574 3.960 0.025 0.000 0.260 51 G C 0.615 175.516 174.900 0.002 0.000 0.976 51 G CA 0.538 45.664 45.100 0.043 0.000 0.655 51 G HN 0.372 nan 8.290 nan 0.000 0.533 52 R N 0.119 120.619 120.500 0.001 0.000 2.320 52 R HA 0.516 4.871 4.340 0.025 0.000 0.211 52 R C 1.045 177.227 176.300 -0.198 0.000 0.931 52 R CA 0.742 56.793 56.100 -0.081 0.000 1.071 52 R CB 0.403 30.670 30.300 -0.055 0.000 1.025 52 R HN 0.577 nan 8.270 nan 0.000 0.495 53 A N 1.257 123.962 122.820 -0.192 0.000 2.365 53 A HA 0.546 4.881 4.320 0.025 0.000 0.318 53 A C -0.962 176.487 177.584 -0.225 0.000 1.091 53 A CA -0.712 51.120 52.037 -0.341 0.000 0.763 53 A CB 1.250 19.888 19.000 -0.605 0.000 1.248 53 A HN 0.163 nan 8.150 nan 0.000 0.442 54 Q N 1.306 120.985 119.800 -0.202 0.000 2.435 54 Q HA 0.621 4.976 4.340 0.025 0.000 0.282 54 Q C -1.147 174.852 176.000 -0.001 0.000 1.020 54 Q CA -0.971 54.794 55.803 -0.063 0.000 0.820 54 Q CB 1.205 29.954 28.738 0.018 0.000 1.436 54 Q HN 0.515 nan 8.270 nan 0.000 0.395 55 M N 1.469 121.071 119.600 0.003 0.000 2.211 55 M HA 0.231 4.726 4.480 0.025 0.000 0.356 55 M C -0.091 176.238 176.300 0.048 0.000 1.216 55 M CA -0.175 55.134 55.300 0.015 0.000 1.134 55 M CB 1.385 33.979 32.600 -0.010 0.000 1.564 55 M HN 0.809 nan 8.290 nan 0.000 0.463 56 V N 2.300 122.249 119.914 0.058 0.000 3.480 56 V HA 0.187 4.322 4.120 0.025 0.000 0.263 56 V C -0.322 175.745 176.094 -0.045 0.000 1.442 56 V CA 0.553 62.899 62.300 0.078 0.000 1.053 56 V CB 0.660 32.590 31.823 0.179 0.000 0.846 56 V HN 0.871 nan 8.190 nan 0.000 0.440 57 K N 0.402 120.699 120.400 -0.172 0.000 2.583 57 K HA 0.495 4.830 4.320 0.025 0.000 0.260 57 K C -1.178 175.214 176.600 -0.347 0.000 0.931 57 K CA 0.023 56.046 56.287 -0.440 0.000 0.849 57 K CB 1.637 33.515 32.500 -1.037 0.000 1.347 57 K HN 0.115 nan 8.250 nan 0.000 0.425 58 T N 2.432 116.736 114.554 -0.416 0.000 2.907 58 T HA 0.414 4.779 4.350 0.025 0.000 0.292 58 T C -0.263 174.083 174.700 -0.590 0.000 1.043 58 T CA -0.423 61.513 62.100 -0.275 0.000 1.003 58 T CB 0.953 69.755 68.868 -0.111 0.000 1.084 58 T HN 0.463 nan 8.240 nan 0.000 0.483 59 Y N -0.545 119.596 120.300 -0.266 0.000 2.555 59 Y HA 0.397 4.962 4.550 0.024 0.000 0.259 59 Y C -0.185 175.148 175.900 -0.946 0.000 1.179 59 Y CA -0.573 57.191 58.100 -0.560 0.000 1.230 59 Y CB 0.101 38.191 38.460 -0.617 0.000 1.146 59 Y HN 0.598 nan 8.280 nan 0.000 0.526 60 Y N -3.304 116.925 120.300 -0.118 0.000 2.772 60 Y HA 0.224 4.789 4.550 0.025 0.000 0.324 60 Y C 0.722 176.444 175.900 -0.296 0.000 1.169 60 Y CA -1.670 56.277 58.100 -0.255 0.000 1.198 60 Y CB -0.053 38.349 38.460 -0.097 0.000 1.402 60 Y HN -0.148 nan 8.280 nan 0.000 0.577 61 Y N -0.939 119.460 120.300 0.165 0.000 2.352 61 Y HA 0.015 4.580 4.550 0.024 0.000 0.292 61 Y C 1.283 177.210 175.900 0.045 0.000 1.136 61 Y CA 1.020 59.161 58.100 0.069 0.000 1.227 61 Y CB -0.073 38.423 38.460 0.060 0.000 0.991 61 Y HN 0.256 nan 8.280 nan 0.000 0.545 62 S N -0.908 114.919 115.700 0.212 0.000 2.599 62 S HA 0.369 4.854 4.470 0.025 0.000 0.294 62 S C 0.770 175.419 174.600 0.081 0.000 1.094 62 S CA -0.282 57.988 58.200 0.117 0.000 0.931 62 S CB 1.229 64.493 63.200 0.106 0.000 1.093 62 S HN 0.176 nan 8.310 nan 0.000 0.488 63 S N 2.037 117.759 115.700 0.037 0.000 2.575 63 S HA 0.198 4.683 4.470 0.025 0.000 0.215 63 S C 0.662 175.271 174.600 0.016 0.000 0.966 63 S CA -0.311 57.899 58.200 0.016 0.000 0.911 63 S CB -0.208 62.985 63.200 -0.012 0.000 0.780 63 S HN 0.703 nan 8.310 nan 0.000 0.514 64 R N 1.777 122.289 120.500 0.020 0.000 2.594 64 R HA 0.165 4.520 4.340 0.025 0.000 0.272 64 R C -0.986 175.307 176.300 -0.011 0.000 1.074 64 R CA -0.161 55.942 56.100 0.005 0.000 1.105 64 R CB 0.254 30.560 30.300 0.010 0.000 1.008 64 R HN 0.096 nan 8.270 nan 0.000 0.472 65 D N 2.849 123.229 120.400 -0.033 0.000 2.411 65 D HA 0.177 4.832 4.640 0.025 0.000 0.225 65 D C 0.364 176.615 176.300 -0.082 0.000 1.156 65 D CA -0.175 53.785 54.000 -0.067 0.000 0.874 65 D CB 1.087 41.831 40.800 -0.094 0.000 1.034 65 D HN 0.700 nan 8.370 nan 0.000 0.502 66 G N 3.534 112.292 108.800 -0.070 0.000 3.189 66 G HA2 -0.120 3.855 3.960 0.025 0.000 0.225 66 G HA3 -0.120 3.855 3.960 0.025 0.000 0.225 66 G C 1.062 175.919 174.900 -0.072 0.000 1.159 66 G CA -0.288 44.777 45.100 -0.057 0.000 0.763 66 G HN 0.493 nan 8.290 nan 0.000 0.549 67 N N 0.214 118.844 118.700 -0.116 0.000 2.513 67 N HA 0.144 4.899 4.740 0.025 0.000 0.196 67 N C 1.776 177.107 175.510 -0.298 0.000 1.041 67 N CA 1.642 54.624 53.050 -0.113 0.000 0.916 67 N CB 0.504 38.948 38.487 -0.073 0.000 1.172 67 N HN 0.299 nan 8.380 nan 0.000 0.444 68 G N 0.257 108.735 108.800 -0.537 0.000 2.339 68 G HA2 -0.253 3.722 3.960 0.025 0.000 0.209 68 G HA3 -0.253 3.722 3.960 0.025 0.000 0.209 68 G C 0.926 175.231 174.900 -0.993 0.000 1.015 68 G CA 0.475 44.781 45.100 -1.323 0.000 0.635 68 G HN 0.582 nan 8.290 nan 0.000 0.499 69 H N 1.095 119.859 119.070 -0.509 0.000 2.319 69 H HA -0.099 4.471 4.556 0.024 0.000 0.299 69 H C 2.776 178.080 175.328 -0.040 0.000 1.092 69 H CA 2.162 58.145 56.048 -0.108 0.000 1.302 69 H CB -0.376 29.375 29.762 -0.017 0.000 1.373 69 H HN 0.458 nan 8.280 nan 0.000 0.497 70 G N -0.583 108.157 108.800 -0.100 0.000 2.446 70 G HA2 -0.276 3.699 3.960 0.025 0.000 0.217 70 G HA3 -0.276 3.699 3.960 0.025 0.000 0.217 70 G C 1.741 176.584 174.900 -0.095 0.000 1.168 70 G CA 1.307 46.332 45.100 -0.125 0.000 0.771 70 G HN 0.395 nan 8.290 nan 0.000 0.551 71 T N -0.264 114.229 114.554 -0.101 0.000 2.746 71 T HA -0.118 4.247 4.350 0.025 0.000 0.267 71 T C 2.006 176.740 174.700 0.056 0.000 1.039 71 T CA 1.227 63.327 62.100 0.000 0.000 1.142 71 T CB -0.413 68.428 68.868 -0.045 0.000 0.866 71 T HN 0.388 nan 8.240 nan 0.000 0.444 72 H N 0.136 119.172 119.070 -0.056 0.000 2.290 72 H HA -0.116 4.453 4.556 0.023 0.000 0.298 72 H C 2.420 177.741 175.328 -0.012 0.000 1.087 72 H CA 1.776 57.860 56.048 0.061 0.000 1.291 72 H CB -0.472 29.452 29.762 0.270 0.000 1.369 72 H HN 0.339 nan 8.280 nan 0.000 0.492 73 C N 0.645 119.964 119.300 0.030 0.000 2.440 73 C HA 0.007 4.482 4.460 0.025 0.000 0.278 73 C C 3.199 178.151 174.990 -0.063 0.000 1.295 73 C CA 0.767 59.756 59.018 -0.049 0.000 1.738 73 C CB -1.149 26.511 27.740 -0.133 0.000 1.987 73 C HN 0.689 nan 8.230 nan 0.000 0.492 74 A N 0.759 123.557 122.820 -0.036 0.000 1.940 74 A HA 0.008 4.343 4.320 0.025 0.000 0.219 74 A C 2.384 180.031 177.584 0.106 0.000 1.176 74 A CA 2.116 54.139 52.037 -0.024 0.000 0.631 74 A CB -1.184 17.724 19.000 -0.153 0.000 0.814 74 A HN 0.553 nan 8.150 nan 0.000 0.446 75 G N -1.324 107.558 108.800 0.137 0.000 2.418 75 G HA2 -0.150 3.825 3.960 0.025 0.000 0.217 75 G HA3 -0.150 3.825 3.960 0.025 0.000 0.217 75 G C 1.552 176.394 174.900 -0.097 0.000 1.158 75 G CA 1.606 46.721 45.100 0.026 0.000 0.771 75 G HN 0.430 nan 8.290 nan 0.000 0.545 76 T N 0.591 115.028 114.554 -0.196 0.000 2.867 76 T HA -0.045 4.320 4.350 0.025 0.000 0.268 76 T C 2.564 177.101 174.700 -0.271 0.000 1.057 76 T CA 0.986 62.898 62.100 -0.313 0.000 1.136 76 T CB -0.078 68.541 68.868 -0.416 0.000 0.874 76 T HN 0.072 nan 8.240 nan 0.000 0.466 77 V N 0.550 120.369 119.914 -0.159 0.000 2.270 77 V HA 0.063 4.197 4.120 0.025 0.000 0.245 77 V C 2.131 178.174 176.094 -0.085 0.000 1.043 77 V CA 1.902 64.135 62.300 -0.111 0.000 1.014 77 V CB -0.489 31.295 31.823 -0.065 0.000 0.645 77 V HN 0.593 nan 8.190 nan 0.000 0.447 78 G N -0.472 108.308 108.800 -0.034 0.000 5.129 78 G HA2 0.226 4.200 3.960 0.025 0.000 0.253 78 G HA3 0.226 4.200 3.960 0.025 0.000 0.253 78 G C 0.139 175.064 174.900 0.040 0.000 0.912 78 G CA 0.525 45.617 45.100 -0.012 0.000 0.729 78 G HN 0.516 nan 8.290 nan 0.000 0.373 79 S N -0.554 115.151 115.700 0.008 0.000 2.600 79 S HA 0.339 4.824 4.470 0.025 0.000 0.265 79 S C 1.497 176.007 174.600 -0.151 0.000 1.325 79 S CA -0.270 57.861 58.200 -0.115 0.000 1.002 79 S CB 2.161 65.180 63.200 -0.301 0.000 0.921 79 S HN 0.327 nan 8.310 nan 0.000 0.554 80 R N 0.458 120.853 120.500 -0.176 0.000 2.080 80 R HA -0.119 4.235 4.340 0.025 0.000 0.236 80 R C 1.742 177.884 176.300 -0.263 0.000 1.137 80 R CA 2.197 58.193 56.100 -0.173 0.000 0.943 80 R CB -1.084 29.128 30.300 -0.148 0.000 0.846 80 R HN 0.834 nan 8.270 nan 0.000 0.431 81 T N -0.718 113.566 114.554 -0.449 0.000 3.009 81 T HA -0.005 4.360 4.350 0.025 0.000 0.258 81 T C 0.575 174.802 174.700 -0.789 0.000 1.063 81 T CA 0.866 62.540 62.100 -0.709 0.000 1.139 81 T CB 0.004 68.189 68.868 -1.138 0.000 0.890 81 T HN 0.330 nan 8.240 nan 0.000 0.471 82 Y N 0.914 121.092 120.300 -0.203 0.000 2.507 82 Y HA 0.540 5.101 4.550 0.019 0.000 0.254 82 Y C 1.305 177.029 175.900 -0.293 0.000 1.171 82 Y CA -1.284 56.669 58.100 -0.244 0.000 1.238 82 Y CB 0.157 38.454 38.460 -0.272 0.000 1.148 82 Y HN 0.111 nan 8.280 nan 0.000 0.525 83 G N -0.576 108.111 108.800 -0.188 0.000 2.441 83 G HA2 0.432 4.406 3.960 0.025 0.000 0.334 83 G HA3 0.432 4.406 3.960 0.025 0.000 0.334 83 G C 0.433 175.179 174.900 -0.256 0.000 1.161 83 G CA -0.402 44.574 45.100 -0.207 0.000 0.935 83 G HN -0.017 nan 8.290 nan 0.000 0.488 84 V N 0.954 120.714 119.914 -0.256 0.000 2.407 84 V HA 0.156 4.291 4.120 0.025 0.000 0.245 84 V C 1.822 177.848 176.094 -0.114 0.000 1.041 84 V CA 1.882 64.041 62.300 -0.235 0.000 1.040 84 V CB -0.143 31.561 31.823 -0.200 0.000 0.671 84 V HN 0.823 nan 8.190 nan 0.000 0.455 85 A N -0.433 122.344 122.820 -0.072 0.000 2.786 85 A HA 0.401 4.736 4.320 0.025 0.000 0.346 85 A C 0.946 178.515 177.584 -0.025 0.000 1.265 85 A CA -0.448 51.597 52.037 0.013 0.000 0.858 85 A CB 0.161 19.205 19.000 0.072 0.000 1.118 85 A HN 0.336 nan 8.150 nan 0.000 0.482 86 K N 0.434 120.790 120.400 -0.073 0.000 2.360 86 K HA -0.100 4.235 4.320 0.025 0.000 0.201 86 K C 0.772 177.360 176.600 -0.020 0.000 1.046 86 K CA 1.229 57.471 56.287 -0.074 0.000 0.940 86 K CB 0.063 32.485 32.500 -0.130 0.000 0.748 86 K HN 0.558 nan 8.250 nan 0.000 0.465 87 K N -0.045 120.359 120.400 0.006 0.000 2.438 87 K HA 0.073 4.408 4.320 0.025 0.000 0.205 87 K C 0.100 176.693 176.600 -0.013 0.000 1.033 87 K CA -0.125 56.165 56.287 0.005 0.000 1.089 87 K CB 1.272 33.787 32.500 0.025 0.000 0.857 87 K HN -0.075 nan 8.250 nan 0.000 0.522 88 T N 0.751 115.292 114.554 -0.022 0.000 2.813 88 T HA 0.037 4.402 4.350 0.025 0.000 0.297 88 T C -0.350 174.277 174.700 -0.121 0.000 1.036 88 T CA -0.203 61.866 62.100 -0.051 0.000 1.044 88 T CB 0.869 69.714 68.868 -0.039 0.000 0.993 88 T HN 0.045 nan 8.240 nan 0.000 0.535 89 Q N 2.388 122.073 119.800 -0.192 0.000 2.257 89 Q HA 0.545 4.900 4.340 0.025 0.000 0.255 89 Q C -1.508 174.147 176.000 -0.576 0.000 0.920 89 Q CA -0.213 55.361 55.803 -0.382 0.000 0.927 89 Q CB 0.668 29.162 28.738 -0.406 0.000 1.229 89 Q HN 0.590 nan 8.270 nan 0.000 0.433 90 L N 4.766 125.596 121.223 -0.655 0.000 2.322 90 L HA 0.573 4.928 4.340 0.025 0.000 0.281 90 L C -0.907 175.488 176.870 -0.792 0.000 1.014 90 L CA -0.527 53.950 54.840 -0.605 0.000 0.815 90 L CB 1.069 42.862 42.059 -0.442 0.000 1.247 90 L HN 0.653 nan 8.230 nan 0.000 0.421 91 F N 0.713 120.471 119.950 -0.320 0.000 2.493 91 F HA 0.602 5.145 4.527 0.026 0.000 0.329 91 F C 0.776 176.480 175.800 -0.161 0.000 1.126 91 F CA -0.795 57.013 58.000 -0.321 0.000 0.937 91 F CB 2.055 40.651 39.000 -0.673 0.000 1.146 91 F HN 0.431 nan 8.300 nan 0.000 0.442 92 G N 2.041 110.889 108.800 0.080 0.000 2.343 92 G HA2 0.567 4.542 3.960 0.025 0.000 0.319 92 G HA3 0.567 4.542 3.960 0.025 0.000 0.319 92 G C -1.456 173.513 174.900 0.114 0.000 1.126 92 G CA -0.568 44.565 45.100 0.054 0.000 0.889 92 G HN 0.459 nan 8.290 nan 0.000 0.457 93 V N 2.686 122.684 119.914 0.139 0.000 2.349 93 V HA 0.316 4.451 4.120 0.025 0.000 0.284 93 V C 0.198 176.369 176.094 0.128 0.000 1.014 93 V CA -0.996 61.383 62.300 0.131 0.000 0.826 93 V CB 1.471 33.431 31.823 0.229 0.000 1.009 93 V HN 0.783 nan 8.190 nan 0.000 0.431 94 K N 3.906 124.375 120.400 0.117 0.000 2.219 94 K HA 0.293 4.628 4.320 0.025 0.000 0.280 94 K C 0.760 177.576 176.600 0.360 0.000 1.104 94 K CA -0.194 56.205 56.287 0.188 0.000 0.925 94 K CB 0.929 33.526 32.500 0.162 0.000 1.261 94 K HN 0.674 nan 8.250 nan 0.000 0.445 95 V N 2.277 122.370 119.914 0.299 0.000 3.590 95 V HA 0.241 4.375 4.120 0.025 0.000 0.265 95 V C 0.340 176.664 176.094 0.383 0.000 1.239 95 V CA -0.116 62.354 62.300 0.283 0.000 1.117 95 V CB -0.359 31.513 31.823 0.082 0.000 0.818 95 V HN 0.436 nan 8.190 nan 0.000 0.451 96 L N 2.399 123.778 121.223 0.260 0.000 2.325 96 L HA 0.585 4.940 4.340 0.025 0.000 0.278 96 L C -0.230 176.483 176.870 -0.262 0.000 1.023 96 L CA -0.817 54.064 54.840 0.068 0.000 0.811 96 L CB 1.653 43.745 42.059 0.055 0.000 1.249 96 L HN 0.292 nan 8.230 nan 0.000 0.431 97 D N -0.250 119.846 120.400 -0.506 0.000 2.411 97 D HA 0.012 4.667 4.640 0.025 0.000 0.251 97 D C 0.355 176.476 176.300 -0.299 0.000 1.201 97 D CA -0.488 53.076 54.000 -0.726 0.000 0.996 97 D CB 0.683 41.072 40.800 -0.686 0.000 1.101 97 D HN 0.376 nan 8.370 nan 0.000 0.504 98 D N -0.683 119.581 120.400 -0.226 0.000 2.354 98 D HA -0.120 4.534 4.640 0.025 0.000 0.216 98 D C 0.637 176.890 176.300 -0.077 0.000 0.970 98 D CA 0.635 54.567 54.000 -0.114 0.000 0.905 98 D CB -0.132 40.624 40.800 -0.074 0.000 0.903 98 D HN 0.359 nan 8.370 nan 0.000 0.508 99 N N -0.336 118.312 118.700 -0.086 0.000 2.336 99 N HA 0.063 4.818 4.740 0.025 0.000 0.189 99 N C 1.324 176.801 175.510 -0.055 0.000 1.113 99 N CA 0.718 53.736 53.050 -0.053 0.000 0.858 99 N CB 1.132 39.592 38.487 -0.044 0.000 0.970 99 N HN 0.218 nan 8.380 nan 0.000 0.471 100 G N 0.586 109.347 108.800 -0.065 0.000 2.157 100 G HA2 -0.265 3.709 3.960 0.025 0.000 0.248 100 G HA3 -0.265 3.709 3.960 0.025 0.000 0.248 100 G C 0.029 174.913 174.900 -0.026 0.000 0.979 100 G CA 0.530 45.605 45.100 -0.042 0.000 0.650 100 G HN 0.445 nan 8.290 nan 0.000 0.529 101 S N -0.943 114.733 115.700 -0.040 0.000 2.664 101 S HA 0.969 5.454 4.470 0.025 0.000 0.304 101 S C 0.180 174.789 174.600 0.015 0.000 1.099 101 S CA -0.151 58.042 58.200 -0.011 0.000 1.003 101 S CB 2.781 65.970 63.200 -0.018 0.000 1.092 101 S HN 1.845 nan 8.310 nan 0.000 0.525 102 G N -1.010 107.822 108.800 0.054 0.000 2.601 102 G HA2 0.597 4.572 3.960 0.025 0.000 0.291 102 G HA3 0.597 4.572 3.960 0.025 0.000 0.291 102 G C -1.274 173.666 174.900 0.066 0.000 1.456 102 G CA -0.369 44.807 45.100 0.127 0.000 0.804 102 G HN 0.986 nan 8.290 nan 0.000 0.499 103 Q N -0.289 119.549 119.800 0.063 0.000 2.260 103 Q HA 0.542 4.897 4.340 0.025 0.000 0.242 103 Q C 0.853 176.919 176.000 0.109 0.000 0.932 103 Q CA -0.700 55.113 55.803 0.018 0.000 0.891 103 Q CB 0.461 29.201 28.738 0.004 0.000 1.222 103 Q HN 0.655 nan 8.270 nan 0.000 0.453 104 Y N 0.868 121.144 120.300 -0.041 0.000 2.165 104 Y HA -0.226 4.338 4.550 0.024 0.000 0.286 104 Y C 2.916 178.765 175.900 -0.085 0.000 1.155 104 Y CA 2.322 60.387 58.100 -0.058 0.000 1.164 104 Y CB -0.810 37.618 38.460 -0.053 0.000 0.978 104 Y HN 0.836 nan 8.280 nan 0.000 0.513 105 S N -1.451 114.297 115.700 0.080 0.000 2.399 105 S HA -0.196 4.289 4.470 0.025 0.000 0.231 105 S C 2.083 176.610 174.600 -0.121 0.000 1.022 105 S CA 1.625 59.810 58.200 -0.025 0.000 0.983 105 S CB -1.102 62.082 63.200 -0.026 0.000 0.803 105 S HN 0.585 nan 8.310 nan 0.000 0.480 106 T N 1.186 115.644 114.554 -0.160 0.000 2.978 106 T HA 0.063 4.428 4.350 0.025 0.000 0.262 106 T C 1.834 176.289 174.700 -0.409 0.000 1.063 106 T CA 0.697 62.556 62.100 -0.402 0.000 1.140 106 T CB -0.730 67.873 68.868 -0.443 0.000 0.886 106 T HN 0.554 nan 8.240 nan 0.000 0.470 107 I N 0.025 120.500 120.570 -0.160 0.000 2.315 107 I HA 0.122 4.307 4.170 0.025 0.000 0.248 107 I C 2.152 178.191 176.117 -0.131 0.000 1.117 107 I CA 1.185 62.422 61.300 -0.106 0.000 1.404 107 I CB -0.571 37.440 38.000 0.018 0.000 1.071 107 I HN 0.225 nan 8.210 nan 0.000 0.419 108 I N 1.563 122.056 120.570 -0.129 0.000 2.179 108 I HA -0.268 3.917 4.170 0.025 0.000 0.242 108 I C 2.818 178.871 176.117 -0.106 0.000 1.088 108 I CA 1.558 62.789 61.300 -0.116 0.000 1.357 108 I CB -0.672 37.265 38.000 -0.105 0.000 1.051 108 I HN 0.393 nan 8.210 nan 0.000 0.409 109 A N 0.688 123.411 122.820 -0.161 0.000 1.940 109 A HA -0.151 4.184 4.320 0.025 0.000 0.219 109 A C 2.417 179.982 177.584 -0.031 0.000 1.176 109 A CA 1.929 53.893 52.037 -0.122 0.000 0.631 109 A CB -1.415 17.459 19.000 -0.211 0.000 0.814 109 A HN 0.484 nan 8.150 nan 0.000 0.446 110 G N -0.977 107.727 108.800 -0.160 0.000 2.422 110 G HA2 -0.153 3.822 3.960 0.025 0.000 0.218 110 G HA3 -0.153 3.822 3.960 0.025 0.000 0.218 110 G C 1.614 176.598 174.900 0.139 0.000 1.140 110 G CA 1.040 46.190 45.100 0.083 0.000 0.775 110 G HN 0.470 nan 8.290 nan 0.000 0.545 111 M N 0.487 120.105 119.600 0.030 0.000 2.132 111 M HA -0.008 4.487 4.480 0.025 0.000 0.263 111 M C 2.017 178.314 176.300 -0.006 0.000 1.065 111 M CA 1.167 56.468 55.300 0.002 0.000 1.122 111 M CB -0.211 32.367 32.600 -0.037 0.000 1.365 111 M HN 0.044 nan 8.290 nan 0.000 0.411 112 D N 0.153 120.560 120.400 0.011 0.000 2.144 112 D HA -0.159 4.496 4.640 0.025 0.000 0.199 112 D C 1.654 177.960 176.300 0.010 0.000 0.984 112 D CA 1.179 55.178 54.000 -0.002 0.000 0.834 112 D CB -0.321 40.485 40.800 0.011 0.000 0.955 112 D HN 0.304 nan 8.370 nan 0.000 0.465 113 F N 1.508 121.438 119.950 -0.032 0.000 2.102 113 F HA -0.211 4.331 4.527 0.024 0.000 0.298 113 F C 2.156 177.891 175.800 -0.109 0.000 1.105 113 F CA 1.069 59.055 58.000 -0.023 0.000 1.239 113 F CB -0.356 38.685 39.000 0.068 0.000 0.991 113 F HN -0.224 nan 8.300 nan 0.000 0.474 114 V N 1.094 120.911 119.914 -0.162 0.000 2.332 114 V HA -0.342 3.793 4.120 0.025 0.000 0.248 114 V C 2.837 178.618 176.094 -0.521 0.000 1.055 114 V CA 1.832 63.809 62.300 -0.538 0.000 1.038 114 V CB -1.750 29.771 31.823 -0.503 0.000 0.651 114 V HN 0.546 nan 8.190 nan 0.000 0.450 115 A N -0.716 121.917 122.820 -0.312 0.000 1.908 115 A HA -0.272 4.063 4.320 0.025 0.000 0.218 115 A C 2.560 179.997 177.584 -0.246 0.000 1.181 115 A CA 2.540 54.438 52.037 -0.232 0.000 0.627 115 A CB -0.693 18.218 19.000 -0.147 0.000 0.818 115 A HN 0.510 nan 8.150 nan 0.000 0.445 116 S N -0.822 114.700 115.700 -0.296 0.000 2.371 116 S HA -0.145 4.339 4.470 0.025 0.000 0.221 116 S C 1.828 176.217 174.600 -0.350 0.000 1.036 116 S CA 1.428 59.459 58.200 -0.280 0.000 0.965 116 S CB -0.432 62.614 63.200 -0.256 0.000 0.845 116 S HN 0.618 nan 8.310 nan 0.000 0.475 117 D N 1.369 121.414 120.400 -0.592 0.000 2.182 117 D HA -0.181 4.474 4.640 0.025 0.000 0.201 117 D C 2.052 178.183 176.300 -0.282 0.000 0.986 117 D CA 1.547 55.214 54.000 -0.555 0.000 0.847 117 D CB -0.224 40.006 40.800 -0.949 0.000 0.942 117 D HN 0.673 nan 8.370 nan 0.000 0.467 118 K N -0.015 120.234 120.400 -0.253 0.000 2.211 118 K HA -0.179 4.156 4.320 0.025 0.000 0.204 118 K C 1.368 177.920 176.600 -0.080 0.000 1.047 118 K CA 1.592 57.828 56.287 -0.085 0.000 0.935 118 K CB -0.476 31.963 32.500 -0.101 0.000 0.728 118 K HN 0.192 nan 8.250 nan 0.000 0.452 119 N N 1.204 119.832 118.700 -0.119 0.000 2.520 119 N HA -0.111 4.644 4.740 0.025 0.000 0.185 119 N C 0.102 175.567 175.510 -0.075 0.000 1.068 119 N CA 1.167 54.166 53.050 -0.086 0.000 0.911 119 N CB -0.087 38.346 38.487 -0.090 0.000 0.961 119 N HN 0.552 nan 8.380 nan 0.000 0.446 120 N N -0.275 118.369 118.700 -0.094 0.000 2.275 120 N HA 0.143 4.898 4.740 0.025 0.000 0.236 120 N C -0.636 174.832 175.510 -0.070 0.000 1.154 120 N CA -0.245 52.761 53.050 -0.074 0.000 0.866 120 N CB 0.587 39.029 38.487 -0.076 0.000 1.093 120 N HN -0.106 nan 8.380 nan 0.000 0.515 121 R N 0.355 120.816 120.500 -0.066 0.000 2.732 121 R HA 0.351 4.706 4.340 0.025 0.000 0.278 121 R C -0.925 175.384 176.300 0.015 0.000 0.976 121 R CA -0.692 55.381 56.100 -0.045 0.000 0.963 121 R CB 0.948 31.187 30.300 -0.102 0.000 1.150 121 R HN 0.126 nan 8.270 nan 0.000 0.478 122 N N 0.490 119.220 118.700 0.050 0.000 2.527 122 N HA 0.184 4.939 4.740 0.025 0.000 0.236 122 N C -1.348 174.207 175.510 0.074 0.000 0.999 122 N CA -0.227 52.852 53.050 0.048 0.000 0.935 122 N CB 0.445 38.955 38.487 0.037 0.000 1.132 122 N HN 0.422 nan 8.380 nan 0.000 0.511 123 c N 6.014 124.655 118.600 0.068 0.000 3.335 123 c HA 0.331 4.916 4.570 0.025 0.000 0.217 123 c C -1.091 173.027 174.090 0.046 0.000 1.330 123 c CA -1.028 55.348 56.329 0.078 0.000 1.470 123 c CB 0.500 43.081 42.510 0.119 0.000 1.806 123 c HN 0.661 nan 8.230 nan 0.000 0.468 124 P HA -0.148 nan 4.420 nan 0.000 0.215 124 P C 1.350 178.656 177.300 0.010 0.000 1.153 124 P CA 1.481 64.590 63.100 0.015 0.000 0.853 124 P CB 0.150 31.855 31.700 0.009 0.000 0.788 125 K N -0.621 119.786 120.400 0.011 0.000 2.487 125 K HA 0.329 4.664 4.320 0.025 0.000 0.192 125 K C 1.180 177.788 176.600 0.013 0.000 1.027 125 K CA 0.530 56.819 56.287 0.003 0.000 1.054 125 K CB -0.397 32.101 32.500 -0.004 0.000 0.824 125 K HN 0.289 nan 8.250 nan 0.000 0.510 126 G N -0.214 108.604 108.800 0.030 0.000 2.440 126 G HA2 -0.083 3.892 3.960 0.025 0.000 0.684 126 G HA3 -0.083 3.892 3.960 0.025 0.000 0.684 126 G C -1.437 173.508 174.900 0.076 0.000 1.309 126 G CA -0.916 44.208 45.100 0.041 0.000 0.931 126 G HN -0.085 nan 8.290 nan 0.000 0.612 127 V N -0.182 119.785 119.914 0.088 0.000 2.656 127 V HA 0.776 4.911 4.120 0.025 0.000 0.307 127 V C 0.208 176.379 176.094 0.128 0.000 1.051 127 V CA -0.789 61.598 62.300 0.146 0.000 0.893 127 V CB 1.722 33.645 31.823 0.166 0.000 0.999 127 V HN 1.054 nan 8.190 nan 0.000 0.426 128 V N 2.517 122.531 119.914 0.167 0.000 2.769 128 V HA 0.939 5.074 4.120 0.025 0.000 0.312 128 V C 0.059 176.264 176.094 0.185 0.000 1.061 128 V CA -0.583 61.797 62.300 0.134 0.000 0.931 128 V CB 2.057 33.943 31.823 0.105 0.000 1.010 128 V HN 1.061 nan 8.190 nan 0.000 0.433 129 A N 1.958 124.853 122.820 0.126 0.000 2.371 129 A HA 0.819 5.154 4.320 0.025 0.000 0.311 129 A C -0.493 177.146 177.584 0.092 0.000 1.068 129 A CA -0.511 51.606 52.037 0.134 0.000 0.744 129 A CB 1.853 20.892 19.000 0.065 0.000 1.239 129 A HN 0.747 nan 8.150 nan 0.000 0.435 130 S N 1.586 117.342 115.700 0.093 0.000 2.498 130 S HA 0.637 5.122 4.470 0.025 0.000 0.317 130 S C -1.283 173.347 174.600 0.050 0.000 1.090 130 S CA -0.382 57.853 58.200 0.058 0.000 1.089 130 S CB 0.013 63.237 63.200 0.040 0.000 0.997 130 S HN 0.544 nan 8.310 nan 0.000 0.470 131 L N 4.626 125.874 121.223 0.042 0.000 2.384 131 L HA 0.418 4.773 4.340 0.025 0.000 0.261 131 L C 0.191 177.088 176.870 0.045 0.000 1.024 131 L CA -0.007 54.858 54.840 0.042 0.000 0.899 131 L CB 1.584 43.665 42.059 0.035 0.000 1.243 131 L HN 0.531 nan 8.230 nan 0.000 0.449 132 S N 5.459 121.183 115.700 0.040 0.000 3.965 132 S HA 0.587 5.071 4.470 0.025 0.000 0.195 132 S C -0.237 174.443 174.600 0.135 0.000 1.449 132 S CA -0.358 57.880 58.200 0.064 0.000 0.965 132 S CB -0.501 62.687 63.200 -0.019 0.000 1.459 132 S HN 0.466 nan 8.310 nan 0.000 0.476 133 L N -1.817 119.474 121.223 0.113 0.000 2.940 133 L HA 1.007 5.362 4.340 0.025 0.000 0.270 133 L C -0.542 176.395 176.870 0.110 0.000 1.030 133 L CA -0.809 54.107 54.840 0.127 0.000 0.928 133 L CB 1.186 43.322 42.059 0.128 0.000 1.506 133 L HN 0.427 nan 8.230 nan 0.000 0.405 134 G N -1.393 107.491 108.800 0.140 0.000 2.316 134 G HA2 0.640 4.615 3.960 0.025 0.000 0.296 134 G HA3 0.640 4.615 3.960 0.025 0.000 0.296 134 G C -1.058 173.987 174.900 0.243 0.000 1.399 134 G CA 0.233 45.435 45.100 0.170 0.000 0.833 134 G HN 1.532 nan 8.290 nan 0.000 0.565 135 G N -1.680 107.316 108.800 0.327 0.000 2.570 135 G HA2 0.779 4.754 3.960 0.025 0.000 0.310 135 G HA3 0.779 4.754 3.960 0.025 0.000 0.310 135 G C 0.312 175.408 174.900 0.327 0.000 1.266 135 G CA 0.485 45.786 45.100 0.335 0.000 0.825 135 G HN 1.734 nan 8.290 nan 0.000 0.483 136 G N -1.356 107.560 108.800 0.194 0.000 2.614 136 G HA2 0.389 4.364 3.960 0.025 0.000 0.239 136 G HA3 0.389 4.364 3.960 0.025 0.000 0.239 136 G C -0.134 174.838 174.900 0.121 0.000 1.240 136 G CA -0.036 45.086 45.100 0.037 0.000 0.842 136 G HN 0.832 nan 8.290 nan 0.000 0.584 137 Y N 0.824 121.076 120.300 -0.080 0.000 2.895 137 Y HA 0.257 4.822 4.550 0.024 0.000 0.334 137 Y C 0.689 176.603 175.900 0.024 0.000 1.261 137 Y CA 1.126 59.200 58.100 -0.043 0.000 1.560 137 Y CB 0.471 38.882 38.460 -0.082 0.000 1.253 137 Y HN 0.481 nan 8.280 nan 0.000 0.582 138 S N 3.644 118.879 115.700 -0.776 0.000 2.614 138 S HA 0.289 4.774 4.470 0.025 0.000 0.275 138 S C 0.419 174.572 174.600 -0.745 0.000 1.161 138 S CA -0.210 57.683 58.200 -0.513 0.000 0.969 138 S CB 0.845 63.837 63.200 -0.348 0.000 1.059 138 S HN 0.876 nan 8.310 nan 0.000 0.482 139 S N 3.545 118.977 115.700 -0.446 0.000 2.436 139 S HA -0.023 4.462 4.470 0.025 0.000 0.228 139 S C 1.611 176.089 174.600 -0.202 0.000 1.014 139 S CA 1.268 59.302 58.200 -0.277 0.000 0.950 139 S CB -0.403 62.802 63.200 0.009 0.000 0.784 139 S HN 0.576 nan 8.310 nan 0.000 0.504 140 S N 1.183 116.772 115.700 -0.185 0.000 2.406 140 S HA 0.044 4.529 4.470 0.025 0.000 0.228 140 S C 1.837 176.310 174.600 -0.211 0.000 1.020 140 S CA 1.075 59.183 58.200 -0.153 0.000 0.965 140 S CB -0.371 62.764 63.200 -0.109 0.000 0.798 140 S HN 0.443 nan 8.310 nan 0.000 0.488 141 V N 2.529 122.242 119.914 -0.334 0.000 2.323 141 V HA -0.099 4.035 4.120 0.025 0.000 0.244 141 V C 2.089 178.020 176.094 -0.272 0.000 1.041 141 V CA 1.398 63.468 62.300 -0.383 0.000 1.025 141 V CB -0.795 30.623 31.823 -0.675 0.000 0.656 141 V HN 0.358 nan 8.190 nan 0.000 0.451 142 N N 0.234 118.764 118.700 -0.284 0.000 2.094 142 N HA -0.179 4.576 4.740 0.025 0.000 0.191 142 N C 2.147 177.582 175.510 -0.125 0.000 1.023 142 N CA 1.887 54.823 53.050 -0.189 0.000 0.857 142 N CB -0.552 37.818 38.487 -0.194 0.000 1.013 142 N HN 0.424 nan 8.380 nan 0.000 0.426 143 S N -0.085 115.540 115.700 -0.126 0.000 2.368 143 S HA -0.028 4.457 4.470 0.025 0.000 0.225 143 S C 1.938 176.490 174.600 -0.081 0.000 1.030 143 S CA 1.291 59.441 58.200 -0.084 0.000 0.999 143 S CB -0.345 62.810 63.200 -0.075 0.000 0.844 143 S HN 0.395 nan 8.310 nan 0.000 0.459 144 A N 1.207 123.966 122.820 -0.101 0.000 1.933 144 A HA 0.215 4.550 4.320 0.025 0.000 0.218 144 A C 2.443 179.982 177.584 -0.076 0.000 1.175 144 A CA 1.804 53.789 52.037 -0.087 0.000 0.628 144 A CB -1.286 17.654 19.000 -0.099 0.000 0.814 144 A HN 0.771 nan 8.150 nan 0.000 0.444 145 A N -0.212 122.558 122.820 -0.083 0.000 1.930 145 A HA 0.207 4.542 4.320 0.025 0.000 0.217 145 A C 2.462 180.019 177.584 -0.046 0.000 1.175 145 A CA 1.885 53.886 52.037 -0.062 0.000 0.627 145 A CB -0.872 18.091 19.000 -0.061 0.000 0.815 145 A HN 0.996 nan 8.150 nan 0.000 0.443 146 A N -0.274 122.519 122.820 -0.046 0.000 1.930 146 A HA -0.116 4.218 4.320 0.025 0.000 0.217 146 A C 2.239 179.804 177.584 -0.033 0.000 1.175 146 A CA 1.323 53.341 52.037 -0.032 0.000 0.627 146 A CB -0.433 18.550 19.000 -0.028 0.000 0.815 146 A HN 0.523 nan 8.150 nan 0.000 0.443 147 R N -1.173 119.303 120.500 -0.041 0.000 2.073 147 R HA -0.131 4.224 4.340 0.025 0.000 0.234 147 R C 2.116 178.388 176.300 -0.047 0.000 1.134 147 R CA 1.496 57.571 56.100 -0.042 0.000 0.952 147 R CB -0.627 29.645 30.300 -0.047 0.000 0.850 147 R HN 0.485 nan 8.270 nan 0.000 0.433 148 L N 1.403 122.595 121.223 -0.052 0.000 2.012 148 L HA -0.231 4.124 4.340 0.025 0.000 0.210 148 L C 2.442 179.284 176.870 -0.047 0.000 1.073 148 L CA 1.896 56.699 54.840 -0.061 0.000 0.748 148 L CB -0.608 41.414 42.059 -0.062 0.000 0.891 148 L HN 0.084 nan 8.230 nan 0.000 0.431 149 Q N -0.428 119.353 119.800 -0.032 0.000 2.050 149 Q HA -0.194 4.161 4.340 0.025 0.000 0.202 149 Q C 2.350 178.339 176.000 -0.019 0.000 0.980 149 Q CA 2.518 58.309 55.803 -0.019 0.000 0.840 149 Q CB -0.463 28.270 28.738 -0.010 0.000 0.898 149 Q HN 0.719 nan 8.270 nan 0.000 0.424 150 S N -0.625 115.062 115.700 -0.022 0.000 2.423 150 S HA -0.144 4.341 4.470 0.025 0.000 0.231 150 S C 1.963 176.547 174.600 -0.027 0.000 1.014 150 S CA 1.096 59.284 58.200 -0.020 0.000 0.965 150 S CB -0.801 62.387 63.200 -0.020 0.000 0.785 150 S HN 0.515 nan 8.310 nan 0.000 0.495 151 S N 0.993 116.671 115.700 -0.038 0.000 2.547 151 S HA 0.291 4.776 4.470 0.025 0.000 0.235 151 S C 1.498 176.073 174.600 -0.041 0.000 0.980 151 S CA 0.687 58.859 58.200 -0.046 0.000 0.941 151 S CB -0.927 62.232 63.200 -0.067 0.000 0.763 151 S HN 1.698 nan 8.310 nan 0.000 0.532 152 G N -0.491 108.291 108.800 -0.030 0.000 2.151 152 G HA2 -0.120 3.855 3.960 0.025 0.000 0.156 152 G HA3 -0.120 3.855 3.960 0.025 0.000 0.156 152 G C -0.281 174.612 174.900 -0.012 0.000 1.017 152 G CA -0.215 44.874 45.100 -0.019 0.000 0.686 152 G HN 0.654 nan 8.290 nan 0.000 0.503 153 V N 1.967 121.871 119.914 -0.016 0.000 2.555 153 V HA 0.679 4.814 4.120 0.025 0.000 0.302 153 V C 0.708 176.810 176.094 0.012 0.000 1.038 153 V CA -0.996 61.303 62.300 -0.002 0.000 0.887 153 V CB 1.843 33.645 31.823 -0.035 0.000 0.991 153 V HN 0.421 nan 8.190 nan 0.000 0.434 154 M N 5.624 125.244 119.600 0.034 0.000 2.266 154 M HA 0.297 4.792 4.480 0.025 0.000 0.340 154 M C -0.973 175.352 176.300 0.041 0.000 1.486 154 M CA 0.167 55.491 55.300 0.040 0.000 1.209 154 M CB 0.626 33.258 32.600 0.053 0.000 1.714 154 M HN 0.428 nan 8.290 nan 0.000 0.459 155 V N 5.801 125.732 119.914 0.028 0.000 2.383 155 V HA 0.551 4.686 4.120 0.025 0.000 0.275 155 V C 0.341 176.453 176.094 0.030 0.000 1.036 155 V CA -0.749 61.566 62.300 0.025 0.000 0.889 155 V CB 0.733 32.561 31.823 0.007 0.000 0.985 155 V HN 0.895 nan 8.190 nan 0.000 0.459 156 A N 5.655 128.498 122.820 0.037 0.000 2.287 156 A HA 0.860 5.195 4.320 0.025 0.000 0.317 156 A C -0.458 177.144 177.584 0.031 0.000 1.220 156 A CA -0.512 51.547 52.037 0.036 0.000 0.835 156 A CB 1.399 20.427 19.000 0.047 0.000 1.180 156 A HN 1.280 nan 8.150 nan 0.000 0.500 157 V N -0.124 119.803 119.914 0.022 0.000 2.914 157 V HA 0.936 5.071 4.120 0.025 0.000 0.314 157 V C 0.267 176.373 176.094 0.020 0.000 1.084 157 V CA -0.557 61.757 62.300 0.023 0.000 0.963 157 V CB 1.208 33.040 31.823 0.016 0.000 1.025 157 V HN 1.647 nan 8.190 nan 0.000 0.432 158 A N 2.396 125.235 122.820 0.032 0.000 2.407 158 A HA 0.757 5.091 4.320 0.025 0.000 0.248 158 A C 1.415 179.004 177.584 0.008 0.000 1.082 158 A CA 0.203 52.259 52.037 0.032 0.000 0.785 158 A CB 0.792 19.828 19.000 0.060 0.000 1.020 158 A HN 2.093 nan 8.150 nan 0.000 0.489 159 A N 1.569 124.377 122.820 -0.020 0.000 1.929 159 A HA 0.476 4.811 4.320 0.025 0.000 0.216 159 A C 1.445 178.976 177.584 -0.089 0.000 1.176 159 A CA 1.511 53.514 52.037 -0.058 0.000 0.628 159 A CB -0.840 18.099 19.000 -0.102 0.000 0.816 159 A HN 2.837 nan 8.150 nan 0.000 0.444 160 G N -1.497 107.267 108.800 -0.060 0.000 2.617 160 G HA2 -0.017 3.958 3.960 0.025 0.000 0.686 160 G HA3 -0.017 3.958 3.960 0.025 0.000 0.686 160 G C -0.843 174.002 174.900 -0.091 0.000 1.214 160 G CA -0.307 44.724 45.100 -0.116 0.000 0.796 160 G HN 0.183 nan 8.290 nan 0.000 0.654 161 N N 1.315 119.984 118.700 -0.051 0.000 3.052 161 N HA 0.191 4.946 4.740 0.025 0.000 0.302 161 N C 0.863 176.383 175.510 0.015 0.000 1.332 161 N CA -0.255 52.826 53.050 0.053 0.000 1.129 161 N CB -0.085 38.406 38.487 0.005 0.000 1.436 161 N HN 0.535 nan 8.380 nan 0.000 0.536 162 N N 0.321 118.972 118.700 -0.081 0.000 2.177 162 N HA -0.004 4.751 4.740 0.025 0.000 0.218 162 N C -0.200 175.332 175.510 0.038 0.000 1.182 162 N CA -0.167 52.868 53.050 -0.026 0.000 0.882 162 N CB 0.320 38.764 38.487 -0.071 0.000 1.052 162 N HN 0.101 nan 8.380 nan 0.000 0.519 163 N N 1.183 119.925 118.700 0.070 0.000 2.725 163 N HA -0.221 4.534 4.740 0.025 0.000 0.251 163 N C -0.986 174.603 175.510 0.133 0.000 1.031 163 N CA 0.714 53.861 53.050 0.161 0.000 0.720 163 N CB -0.999 37.593 38.487 0.175 0.000 0.930 163 N HN 0.508 nan 8.380 nan 0.000 0.543 164 A N -0.434 122.311 122.820 -0.126 0.000 2.524 164 A HA 0.518 4.852 4.320 0.025 0.000 0.286 164 A C -0.856 176.332 177.584 -0.660 0.000 1.203 164 A CA -0.450 51.450 52.037 -0.229 0.000 0.736 164 A CB 0.968 19.992 19.000 0.039 0.000 1.322 164 A HN 0.303 nan 8.150 nan 0.000 0.424 165 D N 0.828 120.973 120.400 -0.425 0.000 2.371 165 D HA 0.326 4.981 4.640 0.025 0.000 0.256 165 D C 1.240 177.506 176.300 -0.056 0.000 1.193 165 D CA 0.602 54.383 54.000 -0.365 0.000 0.881 165 D CB 1.472 42.217 40.800 -0.091 0.000 1.143 165 D HN 0.558 nan 8.370 nan 0.000 0.473 166 A N 4.178 126.951 122.820 -0.078 0.000 2.234 166 A HA -0.149 4.186 4.320 0.025 0.000 0.216 166 A C 2.224 179.944 177.584 0.226 0.000 1.167 166 A CA 1.683 53.779 52.037 0.098 0.000 0.698 166 A CB -0.460 18.538 19.000 -0.002 0.000 0.779 166 A HN 0.730 nan 8.150 nan 0.000 0.475 167 R N 0.427 121.009 120.500 0.138 0.000 2.193 167 R HA -0.099 4.255 4.340 0.025 0.000 0.229 167 R C 1.298 177.656 176.300 0.097 0.000 1.110 167 R CA 1.738 57.900 56.100 0.104 0.000 0.988 167 R CB -1.504 28.819 30.300 0.037 0.000 0.871 167 R HN 0.827 nan 8.270 nan 0.000 0.458 168 N N -0.964 117.776 118.700 0.066 0.000 2.251 168 N HA 0.193 4.948 4.740 0.025 0.000 0.217 168 N C -1.259 173.987 175.510 -0.440 0.000 1.124 168 N CA -0.179 52.768 53.050 -0.171 0.000 0.843 168 N CB 0.390 38.691 38.487 -0.310 0.000 1.024 168 N HN 0.544 nan 8.380 nan 0.000 0.501 169 Y N -0.589 119.805 120.300 0.156 0.000 2.499 169 Y HA 0.513 5.078 4.550 0.026 0.000 0.347 169 Y C -0.092 175.857 175.900 0.081 0.000 0.987 169 Y CA -0.936 57.232 58.100 0.113 0.000 1.044 169 Y CB 1.973 40.471 38.460 0.064 0.000 1.245 169 Y HN -0.246 nan 8.280 nan 0.000 0.461 170 S N 2.866 118.645 115.700 0.132 0.000 2.526 170 S HA 0.347 4.832 4.470 0.025 0.000 0.293 170 S C -2.243 172.340 174.600 -0.028 0.000 1.092 170 S CA -1.389 56.782 58.200 -0.048 0.000 0.980 170 S CB 1.860 64.885 63.200 -0.291 0.000 1.048 170 S HN 0.441 nan 8.310 nan 0.000 0.483 171 P HA 0.113 nan 4.420 nan 0.000 0.245 171 P C 1.048 178.343 177.300 -0.008 0.000 1.212 171 P CA 0.243 63.301 63.100 -0.071 0.000 0.774 171 P CB -0.114 31.548 31.700 -0.064 0.000 0.999 172 A N 1.469 124.313 122.820 0.040 0.000 1.958 172 A HA -0.238 4.097 4.320 0.025 0.000 0.221 172 A C 2.248 179.871 177.584 0.065 0.000 1.178 172 A CA 2.563 54.635 52.037 0.057 0.000 0.642 172 A CB -1.567 17.487 19.000 0.091 0.000 0.816 172 A HN 0.413 nan 8.150 nan 0.000 0.453 173 S N -0.728 115.030 115.700 0.096 0.000 2.603 173 S HA 0.119 4.603 4.470 0.025 0.000 0.220 173 S C 0.501 175.154 174.600 0.087 0.000 0.967 173 S CA 0.458 58.729 58.200 0.119 0.000 0.920 173 S CB -0.125 63.210 63.200 0.226 0.000 0.773 173 S HN 0.475 nan 8.310 nan 0.000 0.529 174 E N 3.077 123.300 120.200 0.038 0.000 2.166 174 E HA 0.281 4.646 4.350 0.025 0.000 0.279 174 E C -1.915 174.700 176.600 0.024 0.000 1.095 174 E CA -2.637 53.775 56.400 0.019 0.000 0.888 174 E CB 0.868 30.557 29.700 -0.017 0.000 1.041 174 E HN 0.088 nan 8.360 nan 0.000 0.414 175 P HA -0.162 nan 4.420 nan 0.000 0.216 175 P C 0.968 178.281 177.300 0.021 0.000 1.150 175 P CA 1.494 64.611 63.100 0.028 0.000 0.837 175 P CB 0.125 31.844 31.700 0.031 0.000 0.786 176 S N -1.432 114.277 115.700 0.015 0.000 2.507 176 S HA -0.020 4.465 4.470 0.025 0.000 0.235 176 S C 1.063 175.670 174.600 0.012 0.000 0.988 176 S CA 0.558 58.765 58.200 0.013 0.000 0.944 176 S CB -1.594 61.610 63.200 0.006 0.000 0.762 176 S HN 0.085 nan 8.310 nan 0.000 0.526 177 V N -1.754 118.166 119.914 0.010 0.000 3.503 177 V HA 0.579 4.713 4.120 0.025 0.000 0.294 177 V C 0.373 176.477 176.094 0.017 0.000 1.102 177 V CA -1.292 61.014 62.300 0.011 0.000 0.979 177 V CB 0.730 32.555 31.823 0.003 0.000 1.240 177 V HN 0.300 nan 8.190 nan 0.000 0.444 178 c N 1.424 120.035 118.600 0.019 0.000 2.258 178 c HA 0.656 5.241 4.570 0.025 0.000 0.321 178 c C 0.522 174.616 174.090 0.006 0.000 1.168 178 c CA -0.057 56.284 56.329 0.020 0.000 1.531 178 c CB -0.962 41.569 42.510 0.035 0.000 2.095 178 c HN 0.986 nan 8.230 nan 0.000 0.449 179 T N 5.010 119.559 114.554 -0.008 0.000 2.749 179 T HA 0.365 4.729 4.350 0.025 0.000 0.295 179 T C -0.061 174.591 174.700 -0.079 0.000 0.936 179 T CA -0.139 61.943 62.100 -0.031 0.000 1.060 179 T CB 0.803 69.656 68.868 -0.025 0.000 0.904 179 T HN 0.485 nan 8.240 nan 0.000 0.500 180 V N 3.595 123.457 119.914 -0.087 0.000 2.370 180 V HA 0.628 4.763 4.120 0.025 0.000 0.283 180 V C 0.922 176.882 176.094 -0.223 0.000 1.023 180 V CA -0.801 61.418 62.300 -0.134 0.000 0.857 180 V CB 1.378 33.181 31.823 -0.034 0.000 0.985 180 V HN 1.011 nan 8.190 nan 0.000 0.443 181 G N 3.070 111.543 108.800 -0.544 0.000 2.547 181 G HA2 0.705 4.680 3.960 0.025 0.000 0.291 181 G HA3 0.705 4.680 3.960 0.025 0.000 0.291 181 G C -0.393 174.410 174.900 -0.162 0.000 1.211 181 G CA -0.110 44.600 45.100 -0.651 0.000 0.950 181 G HN 1.071 nan 8.290 nan 0.000 0.504 182 A N -0.386 122.540 122.820 0.176 0.000 2.355 182 A HA 0.844 5.179 4.320 0.025 0.000 0.324 182 A C 0.206 177.995 177.584 0.342 0.000 1.117 182 A CA -0.022 52.183 52.037 0.279 0.000 0.785 182 A CB 1.537 20.715 19.000 0.297 0.000 1.254 182 A HN 1.690 nan 8.150 nan 0.000 0.453 183 S N 0.420 116.281 115.700 0.268 0.000 2.704 183 S HA 0.822 5.307 4.470 0.025 0.000 0.296 183 S C -0.912 173.830 174.600 0.236 0.000 1.138 183 S CA -0.339 57.961 58.200 0.168 0.000 0.875 183 S CB 1.649 64.925 63.200 0.127 0.000 1.151 183 S HN 0.899 nan 8.310 nan 0.000 0.500 184 D N -1.044 119.420 120.400 0.106 0.000 2.525 184 D HA 0.337 4.992 4.640 0.025 0.000 0.249 184 D C 1.025 177.059 176.300 -0.443 0.000 1.072 184 D CA -1.072 52.919 54.000 -0.016 0.000 1.067 184 D CB 0.626 41.410 40.800 -0.026 0.000 1.282 184 D HN 0.653 nan 8.370 nan 0.000 0.587 185 R N -0.709 119.140 120.500 -1.085 0.000 2.316 185 R HA -0.055 4.300 4.340 0.025 0.000 0.202 185 R C 0.163 175.793 176.300 -1.115 0.000 1.029 185 R CA 0.756 55.893 56.100 -1.606 0.000 1.018 185 R CB -0.540 28.523 30.300 -2.062 0.000 0.888 185 R HN 0.493 nan 8.270 nan 0.000 0.471 186 Y N 0.803 120.906 120.300 -0.329 0.000 2.485 186 Y HA 0.203 4.764 4.550 0.018 0.000 0.260 186 Y C -0.196 175.622 175.900 -0.138 0.000 1.173 186 Y CA -0.355 57.630 58.100 -0.192 0.000 1.252 186 Y CB 0.585 38.949 38.460 -0.160 0.000 1.123 186 Y HN 0.098 nan 8.280 nan 0.000 0.524 187 D N 0.345 120.700 120.400 -0.075 0.000 3.017 187 D HA -0.180 4.474 4.640 0.025 0.000 0.220 187 D C -0.232 176.031 176.300 -0.061 0.000 1.141 187 D CA 0.496 54.467 54.000 -0.048 0.000 0.848 187 D CB -0.946 39.829 40.800 -0.040 0.000 1.102 187 D HN 0.393 nan 8.370 nan 0.000 0.427 188 R N 0.278 120.750 120.500 -0.045 0.000 2.536 188 R HA 0.488 4.843 4.340 0.025 0.000 0.279 188 R C 0.779 177.013 176.300 -0.110 0.000 1.001 188 R CA -0.854 55.200 56.100 -0.077 0.000 1.027 188 R CB 1.526 31.799 30.300 -0.046 0.000 1.096 188 R HN 0.019 nan 8.270 nan 0.000 0.502 189 R N 1.163 121.567 120.500 -0.160 0.000 2.570 189 R HA 0.024 4.379 4.340 0.025 0.000 0.277 189 R C -0.572 175.647 176.300 -0.135 0.000 1.039 189 R CA 0.189 56.199 56.100 -0.150 0.000 1.065 189 R CB 0.545 30.763 30.300 -0.137 0.000 0.964 189 R HN 0.565 nan 8.270 nan 0.000 0.428 190 S N 2.153 117.741 115.700 -0.187 0.000 2.558 190 S HA -0.071 4.414 4.470 0.025 0.000 0.288 190 S C 1.418 175.685 174.600 -0.556 0.000 1.318 190 S CA 0.067 57.961 58.200 -0.510 0.000 1.056 190 S CB 1.270 63.894 63.200 -0.961 0.000 0.853 190 S HN 0.821 nan 8.310 nan 0.000 0.505 191 S N 2.252 117.685 115.700 -0.445 0.000 2.419 191 S HA -0.146 4.339 4.470 0.025 0.000 0.233 191 S C 1.311 175.861 174.600 -0.084 0.000 1.016 191 S CA 1.030 59.131 58.200 -0.166 0.000 0.974 191 S CB -0.634 62.553 63.200 -0.021 0.000 0.786 191 S HN 0.820 nan 8.310 nan 0.000 0.492 192 F N 1.520 121.520 119.950 0.083 0.000 2.776 192 F HA 0.501 5.041 4.527 0.022 0.000 0.300 192 F C 0.923 176.768 175.800 0.074 0.000 1.116 192 F CA -0.724 57.317 58.000 0.068 0.000 1.375 192 F CB -0.927 38.103 39.000 0.049 0.000 1.109 192 F HN 0.105 nan 8.300 nan 0.000 0.585 193 S N 1.573 117.228 115.700 -0.074 0.000 2.549 193 S HA 0.103 4.588 4.470 0.025 0.000 0.283 193 S C 0.204 174.895 174.600 0.151 0.000 1.320 193 S CA -0.446 57.821 58.200 0.111 0.000 1.058 193 S CB -0.260 62.978 63.200 0.064 0.000 0.882 193 S HN 0.498 nan 8.310 nan 0.000 0.498 194 N N 1.978 120.705 118.700 0.046 0.000 2.371 194 N HA 0.377 5.132 4.740 0.025 0.000 0.243 194 N C -0.636 174.877 175.510 0.005 0.000 1.287 194 N CA 0.081 53.064 53.050 -0.112 0.000 0.911 194 N CB 0.390 38.722 38.487 -0.258 0.000 1.142 194 N HN 0.727 nan 8.380 nan 0.000 0.451 195 Y N -2.051 118.280 120.300 0.051 0.000 3.071 195 Y HA 0.834 5.398 4.550 0.024 0.000 0.301 195 Y C 0.111 176.055 175.900 0.073 0.000 1.657 195 Y CA -0.862 57.291 58.100 0.088 0.000 1.078 195 Y CB 0.581 39.126 38.460 0.140 0.000 1.465 195 Y HN 0.689 nan 8.280 nan 0.000 0.496 196 G N -0.353 108.658 108.800 0.350 0.000 2.381 196 G HA2 0.192 4.167 3.960 0.025 0.000 0.672 196 G HA3 0.192 4.167 3.960 0.025 0.000 0.672 196 G C 0.137 175.121 174.900 0.141 0.000 1.324 196 G CA -0.225 44.996 45.100 0.203 0.000 0.975 196 G HN 1.464 nan 8.290 nan 0.000 0.593 197 S N -1.347 114.416 115.700 0.104 0.000 2.481 197 S HA 0.042 4.527 4.470 0.025 0.000 0.231 197 S C 2.176 176.808 174.600 0.053 0.000 0.996 197 S CA 1.829 60.071 58.200 0.071 0.000 0.942 197 S CB 0.457 63.693 63.200 0.060 0.000 0.768 197 S HN 1.627 nan 8.310 nan 0.000 0.520 198 V N 0.742 120.686 119.914 0.050 0.000 3.041 198 V HA 0.251 4.385 4.120 0.025 0.000 0.260 198 V C 0.567 176.672 176.094 0.018 0.000 1.105 198 V CA 0.388 62.710 62.300 0.037 0.000 1.125 198 V CB -0.578 31.273 31.823 0.046 0.000 0.730 198 V HN 0.387 nan 8.190 nan 0.000 0.479 199 L N 0.805 122.032 121.223 0.007 0.000 2.456 199 L HA 0.137 4.492 4.340 0.025 0.000 0.272 199 L C 1.336 178.194 176.870 -0.021 0.000 1.189 199 L CA 0.986 55.797 54.840 -0.049 0.000 0.846 199 L CB 0.320 42.306 42.059 -0.121 0.000 1.111 199 L HN 0.212 nan 8.230 nan 0.000 0.475 200 D N 1.863 122.241 120.400 -0.036 0.000 2.388 200 D HA 0.243 4.898 4.640 0.025 0.000 0.208 200 D C 0.019 176.333 176.300 0.024 0.000 1.035 200 D CA 0.626 54.629 54.000 0.006 0.000 0.875 200 D CB 1.238 42.046 40.800 0.014 0.000 0.984 200 D HN 0.279 nan 8.370 nan 0.000 0.508 201 I N -0.875 119.678 120.570 -0.027 0.000 2.890 201 I HA 0.249 4.433 4.170 0.025 0.000 0.301 201 I C -2.016 174.049 176.117 -0.087 0.000 1.579 201 I CA -0.626 60.700 61.300 0.043 0.000 0.959 201 I CB 1.808 39.844 38.000 0.060 0.000 1.368 201 I HN -0.354 nan 8.210 nan 0.000 0.536 202 F N 2.832 122.806 119.950 0.041 0.000 2.538 202 F HA 0.881 5.423 4.527 0.024 0.000 0.325 202 F C 0.707 176.522 175.800 0.025 0.000 1.066 202 F CA -0.109 57.913 58.000 0.037 0.000 0.946 202 F CB 2.226 41.244 39.000 0.031 0.000 1.199 202 F HN 0.482 nan 8.300 nan 0.000 0.473 203 G N 1.252 110.153 108.800 0.167 0.000 2.680 203 G HA2 0.618 4.593 3.960 0.025 0.000 0.290 203 G HA3 0.618 4.593 3.960 0.025 0.000 0.290 203 G C -3.259 171.614 174.900 -0.045 0.000 1.355 203 G CA -2.057 43.056 45.100 0.021 0.000 0.903 203 G HN 0.224 nan 8.290 nan 0.000 0.474 204 P HA 0.206 nan 4.420 nan 0.000 0.262 204 P C 0.621 177.793 177.300 -0.213 0.000 1.199 204 P CA 0.503 63.375 63.100 -0.381 0.000 0.763 204 P CB 1.222 32.227 31.700 -1.159 0.000 0.790 205 G N 1.782 110.686 108.800 0.173 0.000 3.314 205 G HA2 0.042 4.017 3.960 0.025 0.000 0.230 205 G HA3 0.042 4.017 3.960 0.025 0.000 0.230 205 G C -0.106 175.068 174.900 0.456 0.000 1.058 205 G CA 0.116 45.395 45.100 0.297 0.000 0.926 205 G HN 0.407 nan 8.290 nan 0.000 0.564 206 T N 2.013 116.884 114.554 0.530 0.000 2.749 206 T HA 0.433 4.797 4.350 0.025 0.000 0.287 206 T C 0.629 175.637 174.700 0.513 0.000 0.970 206 T CA 0.651 63.053 62.100 0.505 0.000 0.980 206 T CB 1.260 70.352 68.868 0.373 0.000 0.924 206 T HN 1.108 nan 8.240 nan 0.000 0.456 207 S N 3.718 119.629 115.700 0.352 0.000 3.386 207 S HA -0.148 4.337 4.470 0.025 0.000 0.403 207 S C -0.063 174.760 174.600 0.372 0.000 0.893 207 S CA -0.257 58.119 58.200 0.293 0.000 1.336 207 S CB -1.762 61.575 63.200 0.228 0.000 0.925 207 S HN 0.567 nan 8.310 nan 0.000 0.589 208 I N 3.083 123.813 120.570 0.267 0.000 2.304 208 I HA 0.412 4.597 4.170 0.025 0.000 0.291 208 I C 0.460 176.698 176.117 0.201 0.000 1.018 208 I CA -0.918 60.499 61.300 0.194 0.000 1.260 208 I CB 1.100 39.249 38.000 0.249 0.000 1.390 208 I HN 0.693 nan 8.210 nan 0.000 0.475 209 L N 6.851 128.121 121.223 0.078 0.000 2.319 209 L HA 0.483 4.838 4.340 0.025 0.000 0.280 209 L C 0.221 176.903 176.870 -0.314 0.000 1.099 209 L CA 1.023 55.841 54.840 -0.036 0.000 0.828 209 L CB 0.928 42.974 42.059 -0.021 0.000 1.150 209 L HN 0.747 nan 8.230 nan 0.000 0.442 210 S N 1.735 117.105 115.700 -0.549 0.000 2.757 210 S HA 0.621 5.106 4.470 0.025 0.000 0.285 210 S C -0.765 173.387 174.600 -0.747 0.000 1.196 210 S CA -0.075 57.560 58.200 -0.941 0.000 0.856 210 S CB 0.768 63.272 63.200 -1.161 0.000 1.212 210 S HN 0.879 nan 8.310 nan 0.000 0.516 211 T N 0.532 114.741 114.554 -0.575 0.000 2.900 211 T HA 0.425 4.790 4.350 0.025 0.000 0.307 211 T C -0.446 174.321 174.700 0.112 0.000 1.065 211 T CA -0.296 61.599 62.100 -0.342 0.000 1.105 211 T CB 0.411 68.893 68.868 -0.644 0.000 0.979 211 T HN 0.547 nan 8.240 nan 0.000 0.544 212 W N 2.308 123.613 121.300 0.008 0.000 3.032 212 W HA 0.506 5.183 4.660 0.027 0.000 0.341 212 W C -0.470 176.159 176.519 0.183 0.000 1.202 212 W CA -1.669 55.745 57.345 0.115 0.000 1.132 212 W CB 1.640 31.158 29.460 0.096 0.000 1.465 212 W HN 0.914 nan 8.180 nan 0.000 0.576 213 I N 0.763 121.185 120.570 -0.246 0.000 2.938 213 I HA 0.510 4.695 4.170 0.025 0.000 0.285 213 I C 1.106 177.294 176.117 0.118 0.000 1.182 213 I CA 0.983 62.239 61.300 -0.072 0.000 1.388 213 I CB 0.228 38.098 38.000 -0.217 0.000 1.390 213 I HN 0.750 nan 8.210 nan 0.000 0.600 214 G N 2.364 111.205 108.800 0.068 0.000 2.147 214 G HA2 -0.030 3.944 3.960 0.025 0.000 0.244 214 G HA3 -0.030 3.944 3.960 0.025 0.000 0.244 214 G C 0.948 175.851 174.900 0.005 0.000 1.005 214 G CA 0.199 45.332 45.100 0.056 0.000 0.713 214 G HN 2.219 nan 8.290 nan 0.000 0.515 215 G N -1.483 107.264 108.800 -0.088 0.000 2.225 215 G HA2 0.087 4.062 3.960 0.025 0.000 0.267 215 G HA3 0.087 4.062 3.960 0.025 0.000 0.267 215 G C 0.843 175.641 174.900 -0.171 0.000 1.024 215 G CA 1.689 46.516 45.100 -0.455 0.000 0.784 215 G HN 2.393 nan 8.290 nan 0.000 0.507 216 S N -1.458 114.350 115.700 0.181 0.000 2.721 216 S HA 0.935 5.419 4.470 0.025 0.000 0.296 216 S C 0.049 174.842 174.600 0.320 0.000 1.093 216 S CA 0.487 58.827 58.200 0.232 0.000 0.959 216 S CB 2.277 65.592 63.200 0.191 0.000 1.301 216 S HN 1.689 nan 8.310 nan 0.000 0.550 217 T N -1.811 112.844 114.554 0.168 0.000 2.883 217 T HA 0.811 5.176 4.350 0.025 0.000 0.301 217 T C -0.932 173.762 174.700 -0.009 0.000 1.158 217 T CA -0.848 61.274 62.100 0.037 0.000 1.007 217 T CB 1.854 70.641 68.868 -0.134 0.000 1.186 217 T HN 1.037 nan 8.240 nan 0.000 0.499 218 R N 0.219 120.700 120.500 -0.032 0.000 2.634 218 R HA 0.586 4.940 4.340 0.025 0.000 0.263 218 R C -1.776 174.522 176.300 -0.003 0.000 1.060 218 R CA -0.438 55.574 56.100 -0.146 0.000 0.898 218 R CB 1.846 31.822 30.300 -0.541 0.000 1.253 218 R HN 0.845 nan 8.270 nan 0.000 0.461 219 S N 4.529 120.193 115.700 -0.061 0.000 2.433 219 S HA 0.593 5.078 4.470 0.025 0.000 0.310 219 S C 0.026 174.576 174.600 -0.082 0.000 1.097 219 S CA -0.761 57.459 58.200 0.033 0.000 1.103 219 S CB 0.313 63.544 63.200 0.052 0.000 0.992 219 S HN 0.514 nan 8.310 nan 0.000 0.469 220 I N -0.796 119.698 120.570 -0.126 0.000 3.170 220 I HA 0.827 5.012 4.170 0.025 0.000 0.312 220 I C -0.490 175.609 176.117 -0.029 0.000 1.085 220 I CA -0.930 60.265 61.300 -0.174 0.000 0.999 220 I CB 2.152 39.952 38.000 -0.335 0.000 1.233 220 I HN 0.351 nan 8.210 nan 0.000 0.467 221 S N 0.470 116.140 115.700 -0.052 0.000 2.513 221 S HA 0.950 5.435 4.470 0.025 0.000 0.299 221 S C -0.303 174.169 174.600 -0.213 0.000 1.087 221 S CA -0.444 57.756 58.200 -0.000 0.000 1.012 221 S CB 1.678 64.899 63.200 0.035 0.000 1.044 221 S HN 1.272 nan 8.310 nan 0.000 0.485 222 G N 0.391 109.126 108.800 -0.107 0.000 2.376 222 G HA2 0.299 4.274 3.960 0.025 0.000 0.302 222 G HA3 0.299 4.274 3.960 0.025 0.000 0.302 222 G C 0.380 175.406 174.900 0.210 0.000 1.586 222 G CA 0.005 44.944 45.100 -0.268 0.000 0.907 222 G HN 0.693 nan 8.290 nan 0.000 0.655 223 T N -1.517 113.237 114.554 0.334 0.000 2.881 223 T HA -0.082 4.282 4.350 0.025 0.000 0.270 223 T C 2.398 177.203 174.700 0.176 0.000 1.068 223 T CA 2.528 64.800 62.100 0.286 0.000 1.131 223 T CB -0.269 68.736 68.868 0.228 0.000 0.871 223 T HN 0.577 nan 8.240 nan 0.000 0.479 224 S N 1.233 117.025 115.700 0.152 0.000 2.407 224 S HA -0.099 4.386 4.470 0.025 0.000 0.235 224 S C 1.836 176.529 174.600 0.155 0.000 1.036 224 S CA 1.730 60.027 58.200 0.161 0.000 1.013 224 S CB -0.485 62.885 63.200 0.282 0.000 0.820 224 S HN 0.391 nan 8.310 nan 0.000 0.476 225 M N 0.712 120.427 119.600 0.193 0.000 2.349 225 M HA 0.197 4.692 4.480 0.025 0.000 0.266 225 M C 2.095 178.567 176.300 0.287 0.000 1.076 225 M CA 0.729 56.167 55.300 0.230 0.000 1.126 225 M CB -0.669 32.084 32.600 0.254 0.000 1.392 225 M HN 0.314 nan 8.290 nan 0.000 0.440 226 A N -0.970 121.991 122.820 0.235 0.000 1.897 226 A HA -0.105 4.229 4.320 0.025 0.000 0.215 226 A C 2.188 179.890 177.584 0.197 0.000 1.181 226 A CA 1.995 54.153 52.037 0.201 0.000 0.620 226 A CB -1.171 17.903 19.000 0.123 0.000 0.821 226 A HN 0.435 nan 8.150 nan 0.000 0.443 227 T N 1.209 115.842 114.554 0.132 0.000 2.624 227 T HA -0.133 4.232 4.350 0.025 0.000 0.268 227 T C -0.299 174.446 174.700 0.076 0.000 1.041 227 T CA 2.014 64.165 62.100 0.086 0.000 1.159 227 T CB -1.359 67.546 68.868 0.062 0.000 0.863 227 T HN 0.475 nan 8.240 nan 0.000 0.434 228 P HA -0.077 nan 4.420 nan 0.000 0.222 228 P C 1.223 178.493 177.300 -0.050 0.000 1.147 228 P CA 1.187 64.274 63.100 -0.022 0.000 0.790 228 P CB -0.213 31.437 31.700 -0.084 0.000 0.780 229 H N -0.179 118.867 119.070 -0.040 0.000 2.357 229 H HA -0.058 4.512 4.556 0.023 0.000 0.301 229 H C 1.957 177.267 175.328 -0.030 0.000 1.082 229 H CA 1.922 57.928 56.048 -0.070 0.000 1.342 229 H CB -0.451 29.257 29.762 -0.090 0.000 1.389 229 H HN 0.056 nan 8.280 nan 0.000 0.511 230 V N -0.844 119.153 119.914 0.138 0.000 2.453 230 V HA -0.009 4.126 4.120 0.025 0.000 0.247 230 V C 2.706 178.849 176.094 0.082 0.000 1.048 230 V CA 1.293 63.654 62.300 0.101 0.000 1.049 230 V CB -1.141 30.734 31.823 0.087 0.000 0.672 230 V HN 0.317 nan 8.190 nan 0.000 0.457 231 A N 1.676 124.534 122.820 0.063 0.000 1.883 231 A HA 0.006 4.341 4.320 0.025 0.000 0.217 231 A C 2.415 180.031 177.584 0.054 0.000 1.186 231 A CA 2.198 54.269 52.037 0.056 0.000 0.624 231 A CB -1.582 17.442 19.000 0.041 0.000 0.822 231 A HN 0.688 nan 8.150 nan 0.000 0.444 232 G N -0.286 108.529 108.800 0.024 0.000 2.418 232 G HA2 -0.159 3.816 3.960 0.025 0.000 0.217 232 G HA3 -0.159 3.816 3.960 0.025 0.000 0.217 232 G C 1.491 176.435 174.900 0.075 0.000 1.158 232 G CA 1.245 46.356 45.100 0.018 0.000 0.771 232 G HN 0.514 nan 8.290 nan 0.000 0.545 233 L N 1.412 122.682 121.223 0.077 0.000 2.046 233 L HA 0.161 4.516 4.340 0.025 0.000 0.208 233 L C 3.039 180.036 176.870 0.212 0.000 1.077 233 L CA 2.107 57.026 54.840 0.132 0.000 0.747 233 L CB -0.808 41.319 42.059 0.112 0.000 0.896 233 L HN 0.236 nan 8.230 nan 0.000 0.432 234 A N -0.283 122.631 122.820 0.156 0.000 1.883 234 A HA -0.157 4.178 4.320 0.025 0.000 0.217 234 A C 2.480 180.142 177.584 0.131 0.000 1.186 234 A CA 2.123 54.245 52.037 0.143 0.000 0.624 234 A CB -1.319 17.746 19.000 0.109 0.000 0.822 234 A HN 0.592 nan 8.150 nan 0.000 0.444 235 A N -1.579 121.314 122.820 0.122 0.000 1.908 235 A HA -0.146 4.189 4.320 0.025 0.000 0.218 235 A C 2.155 179.815 177.584 0.127 0.000 1.181 235 A CA 1.768 53.865 52.037 0.101 0.000 0.627 235 A CB -0.864 18.184 19.000 0.079 0.000 0.818 235 A HN 0.807 nan 8.150 nan 0.000 0.445 236 Y N 0.432 120.757 120.300 0.040 0.000 2.145 236 Y HA -0.161 4.405 4.550 0.027 0.000 0.286 236 Y C 1.895 177.827 175.900 0.053 0.000 1.145 236 Y CA 2.016 60.147 58.100 0.052 0.000 1.148 236 Y CB -0.247 38.258 38.460 0.075 0.000 0.981 236 Y HN 0.211 nan 8.280 nan 0.000 0.507 237 L N -0.719 120.591 121.223 0.145 0.000 2.156 237 L HA -0.189 4.165 4.340 0.025 0.000 0.208 237 L C 2.436 179.258 176.870 -0.079 0.000 1.095 237 L CA 1.137 55.988 54.840 0.018 0.000 0.770 237 L CB -0.408 41.746 42.059 0.157 0.000 0.914 237 L HN 0.326 nan 8.230 nan 0.000 0.439 238 M N -0.591 118.988 119.600 -0.035 0.000 2.132 238 M HA -0.172 4.323 4.480 0.025 0.000 0.263 238 M C 2.513 178.774 176.300 -0.066 0.000 1.065 238 M CA 2.282 57.552 55.300 -0.050 0.000 1.122 238 M CB -0.460 32.135 32.600 -0.008 0.000 1.365 238 M HN 0.366 nan 8.290 nan 0.000 0.411 239 T N -0.788 113.726 114.554 -0.068 0.000 2.915 239 T HA -0.087 4.278 4.350 0.025 0.000 0.269 239 T C 1.570 176.199 174.700 -0.117 0.000 1.071 239 T CA 0.811 62.865 62.100 -0.077 0.000 1.132 239 T CB -0.182 68.653 68.868 -0.055 0.000 0.878 239 T HN 0.157 nan 8.240 nan 0.000 0.479 240 L N 1.375 122.490 121.223 -0.181 0.000 2.465 240 L HA 0.344 4.699 4.340 0.025 0.000 0.224 240 L C 2.237 179.034 176.870 -0.123 0.000 1.145 240 L CA 1.154 55.885 54.840 -0.181 0.000 0.834 240 L CB -1.141 40.768 42.059 -0.250 0.000 0.944 240 L HN 0.714 nan 8.230 nan 0.000 0.451 241 G N -1.522 107.209 108.800 -0.115 0.000 2.159 241 G HA2 -0.327 3.648 3.960 0.025 0.000 0.256 241 G HA3 -0.327 3.648 3.960 0.025 0.000 0.256 241 G C 1.390 176.205 174.900 -0.141 0.000 0.977 241 G CA 0.611 45.649 45.100 -0.104 0.000 0.652 241 G HN 0.239 nan 8.290 nan 0.000 0.531 242 K N -0.350 119.932 120.400 -0.198 0.000 2.155 242 K HA 0.115 4.449 4.320 0.025 0.000 0.203 242 K C 1.327 177.598 176.600 -0.548 0.000 1.052 242 K CA 1.562 57.643 56.287 -0.344 0.000 0.948 242 K CB -0.147 32.105 32.500 -0.413 0.000 0.728 242 K HN 0.583 nan 8.250 nan 0.000 0.448 243 T N -0.766 113.542 114.554 -0.409 0.000 2.671 243 T HA 0.335 4.700 4.350 0.025 0.000 0.300 243 T C -1.284 173.325 174.700 -0.152 0.000 1.238 243 T CA -0.551 61.343 62.100 -0.343 0.000 1.020 243 T CB 1.535 70.128 68.868 -0.458 0.000 1.503 243 T HN 0.228 nan 8.240 nan 0.000 0.497 244 T N -0.810 113.693 114.554 -0.084 0.000 2.888 244 T HA 0.755 5.120 4.350 0.025 0.000 0.288 244 T C 1.548 176.242 174.700 -0.008 0.000 1.063 244 T CA -0.079 61.998 62.100 -0.038 0.000 1.010 244 T CB 1.036 69.888 68.868 -0.026 0.000 1.214 244 T HN 0.782 nan 8.240 nan 0.000 0.533 245 A N 0.582 123.404 122.820 0.004 0.000 1.908 245 A HA 0.173 4.508 4.320 0.025 0.000 0.218 245 A C 2.535 180.132 177.584 0.022 0.000 1.181 245 A CA 2.092 54.140 52.037 0.019 0.000 0.627 245 A CB -1.560 17.451 19.000 0.017 0.000 0.818 245 A HN 1.304 nan 8.150 nan 0.000 0.445 246 A N -0.311 122.518 122.820 0.015 0.000 1.969 246 A HA 0.020 4.355 4.320 0.025 0.000 0.218 246 A C 2.190 179.792 177.584 0.030 0.000 1.169 246 A CA 2.093 54.141 52.037 0.018 0.000 0.635 246 A CB -0.493 18.513 19.000 0.010 0.000 0.810 246 A HN 1.047 nan 8.150 nan 0.000 0.445 247 S N -1.913 113.807 115.700 0.034 0.000 2.603 247 S HA 0.534 5.019 4.470 0.025 0.000 0.232 247 S C 1.641 176.299 174.600 0.098 0.000 1.016 247 S CA 0.605 58.841 58.200 0.059 0.000 0.976 247 S CB 0.168 63.399 63.200 0.052 0.000 0.921 247 S HN 0.682 nan 8.310 nan 0.000 0.516 248 A N 1.278 124.145 122.820 0.080 0.000 1.908 248 A HA -0.123 4.212 4.320 0.025 0.000 0.218 248 A C 2.406 180.087 177.584 0.162 0.000 1.181 248 A CA 1.581 53.690 52.037 0.121 0.000 0.627 248 A CB -1.535 17.516 19.000 0.086 0.000 0.818 248 A HN 0.694 nan 8.150 nan 0.000 0.445 249 c N -0.397 118.270 118.600 0.112 0.000 2.413 249 c HA -0.127 4.457 4.570 0.025 0.000 0.276 249 c C 2.907 177.059 174.090 0.104 0.000 1.236 249 c CA 1.578 57.966 56.329 0.098 0.000 1.735 249 c CB -1.179 41.371 42.510 0.067 0.000 2.031 249 c HN 0.693 nan 8.230 nan 0.000 0.474 250 R N -1.149 119.414 120.500 0.105 0.000 2.096 250 R HA -0.184 4.171 4.340 0.025 0.000 0.235 250 R C 2.285 178.654 176.300 0.115 0.000 1.127 250 R CA 2.180 58.336 56.100 0.095 0.000 0.968 250 R CB -1.019 29.334 30.300 0.089 0.000 0.861 250 R HN 0.752 nan 8.270 nan 0.000 0.440 251 Y N 1.104 121.432 120.300 0.046 0.000 2.181 251 Y HA -0.153 4.412 4.550 0.024 0.000 0.288 251 Y C 2.077 178.015 175.900 0.064 0.000 1.146 251 Y CA 1.828 59.958 58.100 0.050 0.000 1.164 251 Y CB -0.149 38.339 38.460 0.046 0.000 0.982 251 Y HN 0.004 nan 8.280 nan 0.000 0.515 252 I N 0.019 120.654 120.570 0.108 0.000 2.226 252 I HA -0.337 3.847 4.170 0.025 0.000 0.245 252 I C 2.659 178.778 176.117 0.005 0.000 1.100 252 I CA 1.284 62.618 61.300 0.057 0.000 1.374 252 I CB -0.658 37.421 38.000 0.132 0.000 1.057 252 I HN 0.343 nan 8.210 nan 0.000 0.413 253 A N 0.248 123.082 122.820 0.024 0.000 1.902 253 A HA -0.234 4.101 4.320 0.025 0.000 0.217 253 A C 1.962 179.541 177.584 -0.009 0.000 1.181 253 A CA 1.984 54.037 52.037 0.027 0.000 0.623 253 A CB -0.566 18.458 19.000 0.039 0.000 0.818 253 A HN 0.337 nan 8.150 nan 0.000 0.443 254 D N -0.390 119.976 120.400 -0.057 0.000 2.144 254 D HA -0.097 4.558 4.640 0.025 0.000 0.199 254 D C 1.873 178.107 176.300 -0.111 0.000 0.984 254 D CA 1.992 55.942 54.000 -0.083 0.000 0.834 254 D CB -0.349 40.380 40.800 -0.118 0.000 0.955 254 D HN 0.616 nan 8.370 nan 0.000 0.465 255 T N -2.215 112.227 114.554 -0.187 0.000 3.105 255 T HA 0.552 4.916 4.350 0.025 0.000 0.253 255 T C 0.761 175.500 174.700 0.066 0.000 1.047 255 T CA -0.241 61.785 62.100 -0.125 0.000 0.944 255 T CB 0.298 68.976 68.868 -0.316 0.000 1.016 255 T HN 0.073 nan 8.240 nan 0.000 0.544 256 A N 1.832 124.693 122.820 0.068 0.000 2.409 256 A HA 0.398 4.733 4.320 0.025 0.000 0.246 256 A C 0.221 177.882 177.584 0.128 0.000 1.099 256 A CA -0.506 51.616 52.037 0.140 0.000 0.789 256 A CB -0.269 18.789 19.000 0.096 0.000 1.053 256 A HN 0.594 nan 8.150 nan 0.000 0.503 257 N N 0.510 119.254 118.700 0.073 0.000 2.458 257 N HA 0.273 5.028 4.740 0.025 0.000 0.270 257 N C -0.677 174.824 175.510 -0.015 0.000 1.102 257 N CA -0.005 53.012 53.050 -0.054 0.000 0.967 257 N CB 0.710 39.109 38.487 -0.148 0.000 1.078 257 N HN 0.485 nan 8.380 nan 0.000 0.471 258 K N 1.177 121.564 120.400 -0.022 0.000 2.138 258 K HA 0.379 4.713 4.320 0.025 0.000 0.263 258 K C 0.759 177.340 176.600 -0.032 0.000 0.965 258 K CA -0.772 55.506 56.287 -0.015 0.000 0.868 258 K CB 1.784 34.280 32.500 -0.006 0.000 1.083 258 K HN 0.719 nan 8.250 nan 0.000 0.443 259 G N 2.357 111.134 108.800 -0.038 0.000 2.168 259 G HA2 -0.267 3.708 3.960 0.025 0.000 0.263 259 G HA3 -0.267 3.708 3.960 0.025 0.000 0.263 259 G C 0.326 175.192 174.900 -0.057 0.000 0.977 259 G CA 0.547 45.619 45.100 -0.047 0.000 0.659 259 G HN 0.706 nan 8.290 nan 0.000 0.533 260 D N -0.106 120.255 120.400 -0.065 0.000 2.277 260 D HA 0.135 4.790 4.640 0.025 0.000 0.208 260 D C 1.738 177.987 176.300 -0.085 0.000 0.962 260 D CA 0.414 54.373 54.000 -0.068 0.000 0.865 260 D CB 0.093 40.854 40.800 -0.065 0.000 0.939 260 D HN 0.535 nan 8.370 nan 0.000 0.510 261 L N 0.507 121.655 121.223 -0.126 0.000 2.399 261 L HA 0.270 4.625 4.340 0.025 0.000 0.266 261 L C 0.829 177.606 176.870 -0.155 0.000 1.114 261 L CA -0.461 54.273 54.840 -0.177 0.000 0.804 261 L CB 1.326 43.183 42.059 -0.337 0.000 1.146 261 L HN -0.099 nan 8.230 nan 0.000 0.451 262 S N 0.992 116.607 115.700 -0.142 0.000 2.648 262 S HA 0.409 4.893 4.470 0.025 0.000 0.305 262 S C 0.233 174.753 174.600 -0.134 0.000 1.094 262 S CA -0.454 57.678 58.200 -0.113 0.000 0.983 262 S CB 1.641 64.795 63.200 -0.077 0.000 1.101 262 S HN 0.765 nan 8.310 nan 0.000 0.514 263 N N -0.260 118.373 118.700 -0.111 0.000 2.818 263 N HA -0.119 4.635 4.740 0.025 0.000 0.250 263 N C -1.024 174.400 175.510 -0.144 0.000 1.108 263 N CA 0.635 53.616 53.050 -0.114 0.000 0.745 263 N CB -1.576 36.848 38.487 -0.105 0.000 1.104 263 N HN 0.630 nan 8.380 nan 0.000 0.557 264 I N 1.532 122.014 120.570 -0.147 0.000 2.312 264 I HA 0.342 4.526 4.170 0.025 0.000 0.291 264 I C -1.464 174.594 176.117 -0.098 0.000 1.031 264 I CA -1.834 59.382 61.300 -0.140 0.000 1.293 264 I CB 0.244 38.148 38.000 -0.161 0.000 1.403 264 I HN 0.020 nan 8.210 nan 0.000 0.484 265 P HA 0.130 nan 4.420 nan 0.000 0.272 265 P C -0.279 177.036 177.300 0.024 0.000 1.223 265 P CA -0.364 62.675 63.100 -0.102 0.000 0.784 265 P CB 0.435 31.952 31.700 -0.305 0.000 0.923 266 F N 1.477 121.402 119.950 -0.042 0.000 2.608 266 F HA 0.282 4.824 4.527 0.024 0.000 0.380 266 F C 1.616 177.434 175.800 0.029 0.000 1.083 266 F CA 2.280 60.278 58.000 -0.005 0.000 1.266 266 F CB -0.004 38.993 39.000 -0.004 0.000 1.076 266 F HN 0.655 nan 8.300 nan 0.000 0.574 267 G N 2.694 111.322 108.800 -0.286 0.000 2.284 267 G HA2 -0.220 3.755 3.960 0.025 0.000 0.216 267 G HA3 -0.220 3.755 3.960 0.025 0.000 0.216 267 G C 0.245 175.128 174.900 -0.029 0.000 1.009 267 G CA -0.027 45.018 45.100 -0.093 0.000 0.625 267 G HN 0.801 nan 8.290 nan 0.000 0.501 268 T N 2.244 116.803 114.554 0.008 0.000 2.837 268 T HA 0.578 4.942 4.350 0.025 0.000 0.285 268 T C 0.775 175.512 174.700 0.063 0.000 0.984 268 T CA 0.141 62.302 62.100 0.102 0.000 1.049 268 T CB 2.149 71.144 68.868 0.212 0.000 0.947 268 T HN 1.395 nan 8.240 nan 0.000 0.472 269 V N 1.865 121.849 119.914 0.118 0.000 2.872 269 V HA 0.237 4.371 4.120 0.025 0.000 0.307 269 V C 0.353 176.530 176.094 0.138 0.000 1.072 269 V CA -0.493 61.868 62.300 0.103 0.000 1.148 269 V CB 0.105 32.000 31.823 0.121 0.000 0.954 269 V HN 0.956 nan 8.190 nan 0.000 0.490 270 N N 3.607 122.329 118.700 0.036 0.000 3.044 270 N HA 0.599 5.354 4.740 0.025 0.000 0.254 270 N C -1.158 174.358 175.510 0.011 0.000 1.253 270 N CA -0.479 52.551 53.050 -0.033 0.000 0.944 270 N CB 0.161 38.604 38.487 -0.074 0.000 1.217 270 N HN 0.789 nan 8.380 nan 0.000 0.498 271 L N 2.049 123.333 121.223 0.102 0.000 2.436 271 L HA 0.547 4.902 4.340 0.025 0.000 0.268 271 L C -1.304 175.671 176.870 0.175 0.000 0.974 271 L CA -1.021 53.888 54.840 0.114 0.000 0.826 271 L CB 1.999 44.131 42.059 0.121 0.000 1.291 271 L HN 0.213 nan 8.230 nan 0.000 0.406 272 L N 3.010 124.305 121.223 0.120 0.000 2.356 272 L HA 0.762 5.117 4.340 0.025 0.000 0.277 272 L C 0.291 177.251 176.870 0.151 0.000 0.996 272 L CA -0.320 54.604 54.840 0.141 0.000 0.822 272 L CB 1.642 43.746 42.059 0.075 0.000 1.256 272 L HN 0.720 nan 8.230 nan 0.000 0.413 273 A N 4.351 127.264 122.820 0.155 0.000 2.591 273 A HA 0.197 4.532 4.320 0.025 0.000 0.244 273 A C -1.126 176.598 177.584 0.233 0.000 1.031 273 A CA 0.775 52.907 52.037 0.159 0.000 0.767 273 A CB -0.606 18.465 19.000 0.119 0.000 0.942 273 A HN 0.777 nan 8.150 nan 0.000 0.514 274 Y N 3.149 123.495 120.300 0.076 0.000 2.401 274 Y HA 0.376 4.940 4.550 0.023 0.000 0.330 274 Y C 0.383 176.357 175.900 0.124 0.000 1.071 274 Y CA -1.567 56.588 58.100 0.091 0.000 1.049 274 Y CB 1.244 39.748 38.460 0.073 0.000 1.239 274 Y HN 0.716 nan 8.280 nan 0.000 0.437 275 N N 3.091 121.667 118.700 -0.206 0.000 2.467 275 N HA -0.050 4.705 4.740 0.025 0.000 0.184 275 N C -0.320 175.030 175.510 -0.266 0.000 1.106 275 N CA 1.029 54.004 53.050 -0.125 0.000 0.892 275 N CB -0.210 38.268 38.487 -0.015 0.000 0.969 275 N HN 0.780 nan 8.380 nan 0.000 0.454 276 N N -0.476 117.641 118.700 -0.971 0.000 2.735 276 N HA -0.267 4.488 4.740 0.025 0.000 0.248 276 N C -1.270 174.175 175.510 -0.109 0.000 1.083 276 N CA 0.406 53.086 53.050 -0.616 0.000 0.703 276 N CB -1.568 36.743 38.487 -0.294 0.000 1.005 276 N HN 0.543 nan 8.380 nan 0.000 0.550 277 Y N 0.940 121.180 120.300 -0.100 0.000 2.359 277 Y HA 0.347 4.911 4.550 0.024 0.000 0.330 277 Y C 0.414 176.312 175.900 -0.003 0.000 1.143 277 Y CA 0.605 58.718 58.100 0.022 0.000 1.318 277 Y CB 0.582 39.096 38.460 0.091 0.000 1.234 277 Y HN 0.234 nan 8.280 nan 0.000 0.522 278 Q N 4.895 124.206 119.800 -0.816 0.000 2.292 278 Q HA 0.778 5.133 4.340 0.025 0.000 0.270 278 Q C -0.503 174.951 176.000 -0.910 0.000 1.024 278 Q CA -0.510 54.903 55.803 -0.651 0.000 0.768 278 Q CB 1.061 29.617 28.738 -0.305 0.000 1.250 278 Q HN 1.239 nan 8.270 nan 0.000 0.447 279 A N 0.000 122.404 122.820 -0.693 0.000 2.254 279 A HA 0.000 4.335 4.320 0.025 0.000 0.244 279 A CA 0.000 51.816 52.037 -0.368 0.000 0.836 279 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486