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 3l9r_1_G DATA FIRST_RESID 3 DATA SEQUENCE VFQGPTSFHL MQISTFVNST WAQNQGSGWL DDLQIHGWES DSGTAIFLKP DATA SEQUENCE WSKGNFSDDE VTELVDLFRA YFIGFTREVQ DRVNEFQLEY PFVIQVTAGc DATA SEQUENCE ELHSGXAIES SLRGALGGLD FVSIQNHScV PAPDSGSRGQ KFcALTTQYQ DATA SEQUENCE GISDIIERLL SETcPRYLLG VLDAGKAELQ RQVKPEAWLS SGPTPGPGRL DATA SEQUENCE LLVcHVSGFY PKPVRVMWMR GEQEQPGTQQ GDLMPNADWT WYLRVTLNVA DATA SEQUENCE AGEAAGLNcR VKHSSLGDQD IILYWH 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.928 176.094 -0.276 0.000 1.182 3 V CA 0.000 62.178 62.300 -0.204 0.000 1.235 3 V CB 0.000 31.621 31.823 -0.337 0.000 1.184 4 F N 0.921 120.861 119.950 -0.017 0.000 2.699 4 F HA 0.054 4.582 4.527 0.001 0.000 0.298 4 F C 2.355 178.138 175.800 -0.028 0.000 1.154 4 F CA 1.417 59.403 58.000 -0.023 0.000 1.457 4 F CB 0.208 39.194 39.000 -0.023 0.000 1.106 4 F HN 0.275 nan 8.300 nan 0.000 0.585 5 Q N 0.322 120.177 119.800 0.092 0.000 2.172 5 Q HA 0.038 4.379 4.340 0.002 0.000 0.200 5 Q C 1.600 177.605 176.000 0.009 0.000 0.964 5 Q CA 1.010 56.835 55.803 0.038 0.000 0.855 5 Q CB -0.547 28.214 28.738 0.038 0.000 0.918 5 Q HN 0.430 nan 8.270 nan 0.000 0.444 6 G N 0.678 109.484 108.800 0.010 0.000 2.606 6 G HA2 0.408 4.369 3.960 0.002 0.000 0.262 6 G HA3 0.408 4.369 3.960 0.002 0.000 0.262 6 G C -2.495 172.400 174.900 -0.009 0.000 1.394 6 G CA -1.001 44.119 45.100 0.033 0.000 1.044 6 G HN 0.030 nan 8.290 nan 0.000 0.553 7 P HA 0.155 nan 4.420 nan 0.000 0.267 7 P C 0.392 177.652 177.300 -0.068 0.000 1.200 7 P CA 0.266 63.372 63.100 0.009 0.000 0.772 7 P CB 0.792 32.528 31.700 0.060 0.000 0.855 8 T N -3.094 111.420 114.554 -0.066 0.000 3.231 8 T HA 0.361 4.712 4.350 0.002 0.000 0.292 8 T C 0.120 174.774 174.700 -0.076 0.000 1.001 8 T CA -0.268 61.741 62.100 -0.152 0.000 0.920 8 T CB -0.548 68.230 68.868 -0.150 0.000 1.140 8 T HN 0.494 nan 8.240 nan 0.000 0.525 9 S N 0.590 116.296 115.700 0.009 0.000 2.556 9 S HA 0.791 5.262 4.470 0.002 0.000 0.271 9 S C -1.577 173.098 174.600 0.125 0.000 1.135 9 S CA -0.964 57.257 58.200 0.035 0.000 0.858 9 S CB 2.045 65.299 63.200 0.091 0.000 1.114 9 S HN 0.310 nan 8.310 nan 0.000 0.468 10 F N 1.484 121.363 119.950 -0.119 0.000 2.529 10 F HA 0.748 5.276 4.527 0.002 0.000 0.320 10 F C -1.149 174.503 175.800 -0.246 0.000 1.118 10 F CA -0.311 57.681 58.000 -0.014 0.000 0.915 10 F CB 1.656 40.736 39.000 0.132 0.000 1.161 10 F HN 0.880 nan 8.300 nan 0.000 0.445 11 H N 5.111 123.699 119.070 -0.802 0.000 2.679 11 H HA 0.534 5.090 4.556 0.002 0.000 0.360 11 H C -1.003 173.808 175.328 -0.862 0.000 1.105 11 H CA -0.735 54.908 56.048 -0.676 0.000 1.196 11 H CB 2.004 31.597 29.762 -0.283 0.000 1.636 11 H HN 0.574 nan 8.280 nan 0.000 0.531 12 L N 3.551 124.496 121.223 -0.464 0.000 2.349 12 L HA 0.419 4.760 4.340 0.002 0.000 0.275 12 L C -0.207 176.588 176.870 -0.125 0.000 1.115 12 L CA -0.045 54.642 54.840 -0.256 0.000 0.820 12 L CB 0.530 42.397 42.059 -0.320 0.000 1.135 12 L HN 0.469 nan 8.230 nan 0.000 0.445 13 M N 3.754 123.337 119.600 -0.029 0.000 2.464 13 M HA 0.432 4.913 4.480 0.002 0.000 0.308 13 M C -0.872 175.427 176.300 -0.003 0.000 1.127 13 M CA -0.473 54.808 55.300 -0.030 0.000 0.913 13 M CB 2.409 34.986 32.600 -0.038 0.000 1.689 13 M HN 0.515 nan 8.290 nan 0.000 0.445 14 Q N 3.106 122.895 119.800 -0.019 0.000 2.323 14 Q HA 0.696 5.037 4.340 0.002 0.000 0.271 14 Q C -2.101 173.907 176.000 0.013 0.000 1.048 14 Q CA -0.551 55.273 55.803 0.035 0.000 0.792 14 Q CB 2.119 30.872 28.738 0.025 0.000 1.280 14 Q HN 0.806 nan 8.270 nan 0.000 0.441 15 I N 2.426 123.006 120.570 0.017 0.000 2.418 15 I HA 0.357 4.527 4.170 0.002 0.000 0.287 15 I C -0.812 175.307 176.117 0.004 0.000 1.008 15 I CA -0.445 60.865 61.300 0.017 0.000 1.104 15 I CB 2.266 40.274 38.000 0.014 0.000 1.264 15 I HN 0.466 nan 8.210 nan 0.000 0.438 16 S N 3.628 119.364 115.700 0.060 0.000 2.640 16 S HA 0.482 4.953 4.470 0.002 0.000 0.320 16 S C -0.340 174.288 174.600 0.046 0.000 1.097 16 S CA -0.594 57.632 58.200 0.043 0.000 1.092 16 S CB 1.475 64.859 63.200 0.307 0.000 0.988 16 S HN 0.541 nan 8.310 nan 0.000 0.470 17 T N 3.819 118.301 114.554 -0.121 0.000 2.758 17 T HA 0.490 4.841 4.350 0.002 0.000 0.285 17 T C -0.811 173.742 174.700 -0.245 0.000 0.981 17 T CA -0.217 61.845 62.100 -0.063 0.000 0.965 17 T CB 0.017 68.905 68.868 0.034 0.000 0.927 17 T HN 0.358 nan 8.240 nan 0.000 0.448 18 F N 2.736 122.521 119.950 -0.275 0.000 2.347 18 F HA 0.353 4.881 4.527 0.002 0.000 0.366 18 F C 1.046 176.747 175.800 -0.165 0.000 1.107 18 F CA -0.813 56.992 58.000 -0.326 0.000 1.058 18 F CB 1.090 39.530 39.000 -0.934 0.000 1.236 18 F HN 0.341 nan 8.300 nan 0.000 0.456 19 V N 1.957 121.929 119.914 0.097 0.000 2.575 19 V HA 0.024 4.145 4.120 0.002 0.000 0.242 19 V C 0.306 176.226 176.094 -0.291 0.000 1.045 19 V CA 0.963 63.250 62.300 -0.022 0.000 1.065 19 V CB -0.424 31.312 31.823 -0.145 0.000 0.717 19 V HN 0.808 nan 8.190 nan 0.000 0.467 20 N N -2.223 116.178 118.700 -0.499 0.000 3.439 20 N HA 0.373 5.114 4.740 0.002 0.000 0.313 20 N C 0.681 175.733 175.510 -0.764 0.000 1.598 20 N CA 0.090 52.453 53.050 -1.145 0.000 0.830 20 N CB 0.523 38.706 38.487 -0.507 0.000 1.849 20 N HN -0.061 nan 8.380 nan 0.000 0.598 21 S N -1.448 113.976 115.700 -0.459 0.000 2.474 21 S HA 0.013 4.484 4.470 0.002 0.000 0.235 21 S C 1.119 175.736 174.600 0.028 0.000 0.997 21 S CA 1.691 59.884 58.200 -0.011 0.000 0.949 21 S CB -0.863 62.385 63.200 0.079 0.000 0.766 21 S HN 0.648 nan 8.310 nan 0.000 0.517 22 T N -1.940 112.612 114.554 -0.003 0.000 3.003 22 T HA 0.240 4.591 4.350 0.002 0.000 0.261 22 T C -0.407 174.333 174.700 0.068 0.000 1.003 22 T CA -0.421 61.702 62.100 0.038 0.000 0.917 22 T CB 0.106 69.001 68.868 0.046 0.000 1.084 22 T HN 0.550 nan 8.240 nan 0.000 0.522 23 W N 1.949 123.172 121.300 -0.127 0.000 2.647 23 W HA 0.666 5.327 4.660 0.001 0.000 0.328 23 W C -1.392 175.023 176.519 -0.174 0.000 1.018 23 W CA -0.637 56.626 57.345 -0.137 0.000 1.245 23 W CB 1.150 30.525 29.460 -0.141 0.000 1.356 23 W HN 0.068 nan 8.180 nan 0.000 0.443 24 A N 4.370 127.014 122.820 -0.293 0.000 2.520 24 A HA 0.637 4.958 4.320 0.002 0.000 0.298 24 A C -1.642 175.556 177.584 -0.643 0.000 1.051 24 A CA -0.721 51.071 52.037 -0.409 0.000 0.690 24 A CB 2.061 20.703 19.000 -0.597 0.000 1.281 24 A HN 0.576 nan 8.150 nan 0.000 0.402 25 Q N 1.964 121.475 119.800 -0.482 0.000 2.337 25 Q HA 0.527 4.868 4.340 0.002 0.000 0.270 25 Q C -1.511 174.301 176.000 -0.313 0.000 1.043 25 Q CA -0.705 54.856 55.803 -0.403 0.000 0.794 25 Q CB 1.477 30.098 28.738 -0.194 0.000 1.281 25 Q HN 0.747 nan 8.270 nan 0.000 0.446 26 N N 3.368 121.870 118.700 -0.330 0.000 2.321 26 N HA 0.320 5.061 4.740 0.002 0.000 0.299 26 N C -1.391 173.907 175.510 -0.352 0.000 1.048 26 N CA -0.460 52.361 53.050 -0.382 0.000 0.836 26 N CB 2.038 40.128 38.487 -0.662 0.000 1.269 26 N HN 0.600 nan 8.380 nan 0.000 0.486 27 Q N 0.401 120.054 119.800 -0.244 0.000 2.321 27 Q HA 0.643 4.984 4.340 0.002 0.000 0.270 27 Q C -0.261 175.689 176.000 -0.084 0.000 1.032 27 Q CA -1.017 54.718 55.803 -0.114 0.000 0.784 27 Q CB 2.534 31.261 28.738 -0.019 0.000 1.264 27 Q HN 0.634 nan 8.270 nan 0.000 0.448 28 G N 0.739 109.526 108.800 -0.022 0.000 2.498 28 G HA2 0.781 4.742 3.960 0.002 0.000 0.312 28 G HA3 0.781 4.742 3.960 0.002 0.000 0.312 28 G C -0.794 174.199 174.900 0.155 0.000 1.230 28 G CA -0.478 44.650 45.100 0.046 0.000 0.968 28 G HN 0.627 nan 8.290 nan 0.000 0.481 29 S N -1.420 114.371 115.700 0.152 0.000 2.636 29 S HA 0.825 5.296 4.470 0.002 0.000 0.266 29 S C -0.587 174.133 174.600 0.199 0.000 1.147 29 S CA -0.323 57.997 58.200 0.200 0.000 0.815 29 S CB 1.438 64.827 63.200 0.315 0.000 1.119 29 S HN 1.843 nan 8.310 nan 0.000 0.470 30 G N -0.418 108.462 108.800 0.133 0.000 2.662 30 G HA2 0.646 4.607 3.960 0.002 0.000 0.302 30 G HA3 0.646 4.607 3.960 0.002 0.000 0.302 30 G C -2.140 172.719 174.900 -0.068 0.000 1.389 30 G CA -0.672 44.558 45.100 0.216 0.000 0.998 30 G HN 0.550 nan 8.290 nan 0.000 0.502 31 W N 1.102 122.339 121.300 -0.106 0.000 2.998 31 W HA 0.571 5.232 4.660 0.002 0.000 0.335 31 W C -0.589 175.983 176.519 0.088 0.000 1.110 31 W CA -0.771 56.575 57.345 0.002 0.000 1.230 31 W CB 2.105 31.543 29.460 -0.037 0.000 1.405 31 W HN 0.249 nan 8.180 nan 0.000 0.493 32 L N 4.537 125.973 121.223 0.354 0.000 2.262 32 L HA 0.258 4.599 4.340 0.002 0.000 0.288 32 L C 0.181 177.188 176.870 0.228 0.000 1.035 32 L CA -0.318 54.702 54.840 0.299 0.000 0.820 32 L CB 0.674 42.880 42.059 0.245 0.000 1.204 32 L HN 0.542 nan 8.230 nan 0.000 0.424 33 D N 1.933 122.465 120.400 0.220 0.000 3.899 33 D HA -0.317 4.324 4.640 0.002 0.000 0.146 33 D C 0.678 177.103 176.300 0.209 0.000 0.820 33 D CA 2.282 56.385 54.000 0.171 0.000 1.056 33 D CB -0.275 40.590 40.800 0.108 0.000 0.474 33 D HN 0.867 nan 8.370 nan 0.000 0.457 34 D N 0.829 121.355 120.400 0.209 0.000 2.395 34 D HA 0.160 4.801 4.640 0.002 0.000 0.226 34 D C 0.178 176.758 176.300 0.467 0.000 1.146 34 D CA -0.034 54.146 54.000 0.300 0.000 0.830 34 D CB -0.719 40.208 40.800 0.211 0.000 0.958 34 D HN 0.329 nan 8.370 nan 0.000 0.501 35 L N 0.818 122.198 121.223 0.261 0.000 2.262 35 L HA 0.298 4.639 4.340 0.002 0.000 0.288 35 L C 0.382 177.185 176.870 -0.112 0.000 1.035 35 L CA -0.746 53.982 54.840 -0.187 0.000 0.820 35 L CB 1.688 43.207 42.059 -0.900 0.000 1.204 35 L HN -0.060 nan 8.230 nan 0.000 0.424 36 Q N 3.689 123.236 119.800 -0.422 0.000 2.281 36 Q HA 0.120 4.461 4.340 0.002 0.000 0.267 36 Q C 0.789 176.616 176.000 -0.288 0.000 1.053 36 Q CA 0.007 55.218 55.803 -0.986 0.000 0.905 36 Q CB 0.827 28.766 28.738 -1.331 0.000 1.195 36 Q HN 0.802 nan 8.270 nan 0.000 0.398 37 I N 0.188 120.576 120.570 -0.302 0.000 4.070 37 I HA 0.254 4.425 4.170 0.002 0.000 0.328 37 I C -0.366 175.557 176.117 -0.324 0.000 1.298 37 I CA -0.264 60.886 61.300 -0.249 0.000 1.173 37 I CB 0.389 38.254 38.000 -0.226 0.000 1.051 37 I HN 0.456 nan 8.210 nan 0.000 0.409 38 H N 0.680 119.690 119.070 -0.101 0.000 2.717 38 H HA 0.759 5.316 4.556 0.002 0.000 0.366 38 H C -0.134 175.116 175.328 -0.131 0.000 1.132 38 H CA -0.785 55.204 56.048 -0.098 0.000 1.180 38 H CB 2.039 31.810 29.762 0.015 0.000 1.678 38 H HN 0.206 nan 8.280 nan 0.000 0.537 39 G N 0.949 109.762 108.800 0.022 0.000 2.932 39 G HA2 0.370 4.331 3.960 0.002 0.000 0.283 39 G HA3 0.370 4.331 3.960 0.002 0.000 0.283 39 G C -1.783 173.207 174.900 0.149 0.000 1.336 39 G CA -0.737 44.392 45.100 0.048 0.000 1.056 39 G HN 0.565 nan 8.290 nan 0.000 0.522 40 W N 0.617 121.874 121.300 -0.071 0.000 3.405 40 W HA 0.413 5.074 4.660 0.001 0.000 0.329 40 W C -1.419 175.055 176.519 -0.075 0.000 1.142 40 W CA -0.544 56.763 57.345 -0.062 0.000 1.235 40 W CB 2.052 31.509 29.460 -0.005 0.000 1.341 40 W HN 0.428 nan 8.180 nan 0.000 0.481 41 E N 2.874 122.747 120.200 -0.546 0.000 2.081 41 E HA 0.208 4.559 4.350 0.002 0.000 0.281 41 E C 0.426 176.734 176.600 -0.486 0.000 0.986 41 E CA 0.153 56.322 56.400 -0.386 0.000 0.796 41 E CB 1.634 31.137 29.700 -0.329 0.000 1.085 41 E HN 0.437 nan 8.360 nan 0.000 0.398 42 S N 2.812 118.398 115.700 -0.190 0.000 2.406 42 S HA -0.157 4.314 4.470 0.002 0.000 0.228 42 S C 1.635 176.181 174.600 -0.090 0.000 1.020 42 S CA 1.382 59.547 58.200 -0.059 0.000 0.965 42 S CB -0.133 63.022 63.200 -0.076 0.000 0.798 42 S HN 0.763 nan 8.310 nan 0.000 0.488 43 D N 1.967 122.289 120.400 -0.129 0.000 2.075 43 D HA -0.113 4.528 4.640 0.002 0.000 0.196 43 D C 2.171 178.414 176.300 -0.095 0.000 0.985 43 D CA 1.833 55.770 54.000 -0.106 0.000 0.834 43 D CB -1.050 39.689 40.800 -0.102 0.000 0.987 43 D HN 0.585 nan 8.370 nan 0.000 0.452 44 S N -1.267 114.350 115.700 -0.138 0.000 2.481 44 S HA 0.359 4.830 4.470 0.002 0.000 0.231 44 S C 2.089 176.591 174.600 -0.164 0.000 0.996 44 S CA 1.075 59.195 58.200 -0.134 0.000 0.942 44 S CB -0.206 62.903 63.200 -0.152 0.000 0.768 44 S HN 1.761 nan 8.310 nan 0.000 0.520 45 G N 1.955 110.602 108.800 -0.256 0.000 2.314 45 G HA2 -0.194 3.767 3.960 0.002 0.000 0.292 45 G HA3 -0.194 3.767 3.960 0.002 0.000 0.292 45 G C 0.010 174.393 174.900 -0.863 0.000 1.059 45 G CA 0.326 45.225 45.100 -0.335 0.000 0.982 45 G HN 1.217 nan 8.290 nan 0.000 0.505 46 T N -2.466 111.431 114.554 -1.095 0.000 2.856 46 T HA 0.863 5.214 4.350 0.002 0.000 0.283 46 T C 0.367 174.505 174.700 -0.936 0.000 1.008 46 T CA 0.141 61.752 62.100 -0.816 0.000 0.997 46 T CB 2.342 70.975 68.868 -0.391 0.000 0.992 46 T HN 1.741 nan 8.240 nan 0.000 0.454 47 A N 2.684 125.190 122.820 -0.525 0.000 2.407 47 A HA 0.662 4.983 4.320 0.002 0.000 0.248 47 A C 0.023 177.316 177.584 -0.485 0.000 1.082 47 A CA -0.754 51.048 52.037 -0.392 0.000 0.785 47 A CB -0.318 18.390 19.000 -0.487 0.000 1.020 47 A HN 0.884 nan 8.150 nan 0.000 0.489 48 I N 1.561 121.866 120.570 -0.442 0.000 2.382 48 I HA 0.285 4.456 4.170 0.002 0.000 0.286 48 I C -1.264 174.627 176.117 -0.377 0.000 1.002 48 I CA -0.118 60.996 61.300 -0.309 0.000 1.135 48 I CB 1.342 39.249 38.000 -0.156 0.000 1.288 48 I HN 0.488 nan 8.210 nan 0.000 0.448 49 F N 6.202 126.169 119.950 0.028 0.000 2.390 49 F HA 0.325 4.853 4.527 0.002 0.000 0.361 49 F C 1.053 176.808 175.800 -0.076 0.000 1.124 49 F CA -0.448 57.577 58.000 0.042 0.000 1.149 49 F CB 0.736 39.752 39.000 0.027 0.000 1.160 49 F HN 0.403 nan 8.300 nan 0.000 0.501 50 L N 2.359 123.573 121.223 -0.016 0.000 2.446 50 L HA 0.111 4.452 4.340 0.002 0.000 0.219 50 L C 0.669 177.369 176.870 -0.283 0.000 1.116 50 L CA 0.692 55.446 54.840 -0.143 0.000 0.844 50 L CB -0.279 41.685 42.059 -0.158 0.000 0.970 50 L HN 0.362 nan 8.230 nan 0.000 0.457 51 K N -0.643 119.525 120.400 -0.386 0.000 2.375 51 K HA 0.325 4.646 4.320 0.002 0.000 0.249 51 K C -1.960 174.285 176.600 -0.592 0.000 0.942 51 K CA -1.831 54.031 56.287 -0.708 0.000 0.806 51 K CB 2.045 33.675 32.500 -1.450 0.000 1.227 51 K HN -0.410 nan 8.250 nan 0.000 0.430 52 P HA -0.135 nan 4.420 nan 0.000 0.216 52 P C 0.833 178.046 177.300 -0.146 0.000 1.150 52 P CA 1.326 64.293 63.100 -0.223 0.000 0.837 52 P CB 0.025 31.666 31.700 -0.098 0.000 0.786 53 W N -0.495 120.804 121.300 -0.002 0.000 3.180 53 W HA 0.228 4.889 4.660 0.001 0.000 0.254 53 W C 0.735 177.273 176.519 0.033 0.000 1.318 53 W CA 0.604 57.949 57.345 -0.000 0.000 1.608 53 W CB -1.609 27.848 29.460 -0.006 0.000 1.124 53 W HN 0.052 nan 8.180 nan 0.000 0.694 54 S N 0.906 116.555 115.700 -0.085 0.000 2.603 54 S HA -0.063 4.408 4.470 0.002 0.000 0.229 54 S C 1.238 176.075 174.600 0.395 0.000 0.972 54 S CA 0.471 58.739 58.200 0.114 0.000 0.935 54 S CB -0.439 62.745 63.200 -0.027 0.000 0.769 54 S HN 0.323 nan 8.310 nan 0.000 0.536 55 K N 1.166 121.678 120.400 0.185 0.000 2.404 55 K HA 0.324 4.645 4.320 0.002 0.000 0.194 55 K C 1.572 178.291 176.600 0.199 0.000 1.023 55 K CA 0.211 56.599 56.287 0.168 0.000 1.094 55 K CB -0.226 32.220 32.500 -0.090 0.000 0.841 55 K HN 0.457 nan 8.250 nan 0.000 0.523 56 G N 3.120 112.009 108.800 0.149 0.000 2.583 56 G HA2 -0.389 3.572 3.960 0.002 0.000 0.292 56 G HA3 -0.389 3.572 3.960 0.002 0.000 0.292 56 G C 0.155 175.100 174.900 0.075 0.000 1.203 56 G CA 0.521 45.623 45.100 0.005 0.000 0.987 56 G HN 0.497 nan 8.290 nan 0.000 0.554 57 N N 0.579 119.343 118.700 0.107 0.000 2.321 57 N HA 0.297 5.038 4.740 0.002 0.000 0.242 57 N C -0.112 175.625 175.510 0.378 0.000 1.141 57 N CA -0.321 52.840 53.050 0.186 0.000 0.864 57 N CB -0.171 38.399 38.487 0.137 0.000 1.100 57 N HN 0.481 nan 8.380 nan 0.000 0.510 58 F N 1.811 121.817 119.950 0.093 0.000 2.420 58 F HA 0.194 4.722 4.527 0.002 0.000 0.352 58 F C 1.385 177.208 175.800 0.038 0.000 1.108 58 F CA -1.229 56.823 58.000 0.086 0.000 1.162 58 F CB 0.973 40.055 39.000 0.137 0.000 1.118 58 F HN 0.020 nan 8.300 nan 0.000 0.510 59 S N 1.444 117.209 115.700 0.109 0.000 2.569 59 S HA -0.109 4.362 4.470 0.002 0.000 0.274 59 S C 0.823 175.450 174.600 0.046 0.000 1.353 59 S CA -0.450 57.777 58.200 0.045 0.000 1.023 59 S CB 0.962 64.156 63.200 -0.010 0.000 0.876 59 S HN 0.776 nan 8.310 nan 0.000 0.540 60 D N 0.718 121.130 120.400 0.019 0.000 2.123 60 D HA -0.153 4.488 4.640 0.002 0.000 0.196 60 D C 1.204 177.513 176.300 0.014 0.000 0.992 60 D CA 1.852 55.858 54.000 0.010 0.000 0.833 60 D CB -0.252 40.546 40.800 -0.004 0.000 0.954 60 D HN 0.628 nan 8.370 nan 0.000 0.455 61 D N -0.171 120.229 120.400 -0.000 0.000 2.123 61 D HA -0.169 4.472 4.640 0.002 0.000 0.196 61 D C 1.849 178.140 176.300 -0.015 0.000 0.992 61 D CA 0.910 54.904 54.000 -0.009 0.000 0.833 61 D CB -0.309 40.478 40.800 -0.022 0.000 0.954 61 D HN 0.513 nan 8.370 nan 0.000 0.455 62 E N 0.272 120.454 120.200 -0.030 0.000 2.072 62 E HA -0.098 4.253 4.350 0.002 0.000 0.190 62 E C 2.086 178.708 176.600 0.038 0.000 0.982 62 E CA 0.456 56.820 56.400 -0.059 0.000 0.803 62 E CB 0.186 29.755 29.700 -0.219 0.000 0.755 62 E HN -0.044 nan 8.360 nan 0.000 0.453 63 V N 0.975 120.959 119.914 0.116 0.000 2.324 63 V HA -0.298 3.823 4.120 0.002 0.000 0.250 63 V C 2.352 178.519 176.094 0.123 0.000 1.060 63 V CA 2.277 64.677 62.300 0.167 0.000 1.042 63 V CB -0.788 31.124 31.823 0.147 0.000 0.650 63 V HN 0.406 nan 8.190 nan 0.000 0.450 64 T N -0.535 114.065 114.554 0.077 0.000 2.821 64 T HA -0.205 4.146 4.350 0.002 0.000 0.267 64 T C 1.874 176.590 174.700 0.028 0.000 1.046 64 T CA 1.652 63.791 62.100 0.064 0.000 1.139 64 T CB -0.201 68.691 68.868 0.041 0.000 0.871 64 T HN 0.747 nan 8.240 nan 0.000 0.454 65 E N 0.840 121.037 120.200 -0.006 0.000 2.106 65 E HA -0.099 4.252 4.350 0.002 0.000 0.192 65 E C 2.100 178.630 176.600 -0.118 0.000 0.984 65 E CA 0.834 57.206 56.400 -0.046 0.000 0.806 65 E CB -0.254 29.415 29.700 -0.052 0.000 0.750 65 E HN 0.443 nan 8.360 nan 0.000 0.458 66 L N 0.440 121.576 121.223 -0.144 0.000 2.056 66 L HA -0.128 4.213 4.340 0.002 0.000 0.207 66 L C 2.594 179.157 176.870 -0.511 0.000 1.078 66 L CA 0.629 55.228 54.840 -0.400 0.000 0.749 66 L CB -0.238 41.685 42.059 -0.228 0.000 0.901 66 L HN 0.091 nan 8.230 nan 0.000 0.433 67 V N -0.170 119.711 119.914 -0.055 0.000 2.358 67 V HA -0.276 3.845 4.120 0.002 0.000 0.246 67 V C 2.056 178.271 176.094 0.202 0.000 1.047 67 V CA 1.811 64.246 62.300 0.226 0.000 1.035 67 V CB -0.518 31.473 31.823 0.280 0.000 0.658 67 V HN 0.434 nan 8.190 nan 0.000 0.452 68 D N -0.144 120.299 120.400 0.072 0.000 2.182 68 D HA -0.160 4.481 4.640 0.002 0.000 0.201 68 D C 1.914 178.244 176.300 0.050 0.000 0.986 68 D CA 1.050 55.096 54.000 0.076 0.000 0.847 68 D CB -0.248 40.573 40.800 0.035 0.000 0.942 68 D HN 0.346 nan 8.370 nan 0.000 0.467 69 L N -0.096 121.063 121.223 -0.107 0.000 2.056 69 L HA -0.101 4.240 4.340 0.002 0.000 0.207 69 L C 1.864 178.720 176.870 -0.022 0.000 1.078 69 L CA 1.469 56.218 54.840 -0.150 0.000 0.749 69 L CB -0.586 41.253 42.059 -0.367 0.000 0.901 69 L HN -0.131 nan 8.230 nan 0.000 0.433 70 F N -0.117 119.863 119.950 0.050 0.000 2.234 70 F HA -0.051 4.476 4.527 0.001 0.000 0.299 70 F C 2.727 178.579 175.800 0.088 0.000 1.087 70 F CA 1.302 59.233 58.000 -0.114 0.000 1.340 70 F CB -1.007 37.762 39.000 -0.385 0.000 1.031 70 F HN 0.141 nan 8.300 nan 0.000 0.500 71 R N 0.765 121.597 120.500 0.553 0.000 2.066 71 R HA -0.093 4.248 4.340 0.002 0.000 0.232 71 R C 2.322 178.855 176.300 0.388 0.000 1.131 71 R CA 1.415 57.892 56.100 0.630 0.000 0.955 71 R CB -0.499 30.112 30.300 0.519 0.000 0.851 71 R HN 0.169 nan 8.270 nan 0.000 0.432 72 A N 0.273 123.253 122.820 0.266 0.000 1.902 72 A HA -0.213 4.108 4.320 0.002 0.000 0.217 72 A C 2.018 179.723 177.584 0.202 0.000 1.181 72 A CA 1.345 53.500 52.037 0.197 0.000 0.623 72 A CB -0.971 18.116 19.000 0.144 0.000 0.818 72 A HN 0.644 nan 8.150 nan 0.000 0.443 73 Y N -0.246 120.103 120.300 0.082 0.000 2.040 73 Y HA -0.297 4.254 4.550 0.002 0.000 0.275 73 Y C 1.926 177.866 175.900 0.067 0.000 1.171 73 Y CA 2.190 60.296 58.100 0.009 0.000 1.123 73 Y CB -0.748 37.622 38.460 -0.149 0.000 0.963 73 Y HN 0.263 nan 8.280 nan 0.000 0.493 74 F N -0.110 119.808 119.950 -0.052 0.000 2.216 74 F HA -0.188 4.340 4.527 0.001 0.000 0.300 74 F C 2.320 178.113 175.800 -0.012 0.000 1.085 74 F CA 1.413 59.333 58.000 -0.133 0.000 1.326 74 F CB -0.803 38.214 39.000 0.030 0.000 1.027 74 F HN 0.098 nan 8.300 nan 0.000 0.497 75 I N -0.699 120.007 120.570 0.228 0.000 2.202 75 I HA -0.202 3.969 4.170 0.002 0.000 0.242 75 I C 2.753 178.936 176.117 0.111 0.000 1.091 75 I CA 1.565 62.959 61.300 0.156 0.000 1.368 75 I CB -1.104 36.981 38.000 0.141 0.000 1.058 75 I HN 0.147 nan 8.210 nan 0.000 0.410 76 G N 0.323 109.178 108.800 0.091 0.000 2.402 76 G HA2 -0.295 3.666 3.960 0.002 0.000 0.216 76 G HA3 -0.295 3.666 3.960 0.002 0.000 0.216 76 G C 1.643 176.575 174.900 0.052 0.000 1.162 76 G CA 0.464 45.610 45.100 0.077 0.000 0.777 76 G HN 0.350 nan 8.290 nan 0.000 0.539 77 F N 2.192 122.044 119.950 -0.162 0.000 2.091 77 F HA -0.153 4.375 4.527 0.002 0.000 0.299 77 F C 2.799 178.630 175.800 0.051 0.000 1.103 77 F CA 2.297 60.199 58.000 -0.163 0.000 1.228 77 F CB -0.484 38.221 39.000 -0.492 0.000 0.984 77 F HN 0.114 nan 8.300 nan 0.000 0.477 78 T N 0.942 115.592 114.554 0.160 0.000 2.746 78 T HA -0.156 4.195 4.350 0.002 0.000 0.267 78 T C 2.079 176.837 174.700 0.096 0.000 1.039 78 T CA 1.435 63.641 62.100 0.178 0.000 1.142 78 T CB -0.268 68.684 68.868 0.140 0.000 0.866 78 T HN 0.267 nan 8.240 nan 0.000 0.444 79 R N 0.779 121.308 120.500 0.048 0.000 2.073 79 R HA -0.048 4.293 4.340 0.002 0.000 0.234 79 R C 2.545 178.843 176.300 -0.004 0.000 1.134 79 R CA 1.060 57.184 56.100 0.039 0.000 0.952 79 R CB -0.189 30.139 30.300 0.048 0.000 0.850 79 R HN 0.392 nan 8.270 nan 0.000 0.433 80 E N 0.340 120.501 120.200 -0.065 0.000 2.106 80 E HA -0.116 4.235 4.350 0.002 0.000 0.192 80 E C 2.144 178.626 176.600 -0.198 0.000 0.984 80 E CA 0.942 57.281 56.400 -0.102 0.000 0.806 80 E CB -0.087 29.543 29.700 -0.118 0.000 0.750 80 E HN 0.113 nan 8.360 nan 0.000 0.458 81 V N 1.842 121.547 119.914 -0.349 0.000 2.427 81 V HA -0.224 3.897 4.120 0.002 0.000 0.248 81 V C 2.431 178.379 176.094 -0.244 0.000 1.051 81 V CA 1.411 63.428 62.300 -0.472 0.000 1.048 81 V CB -0.402 30.881 31.823 -0.901 0.000 0.666 81 V HN 0.200 nan 8.190 nan 0.000 0.456 82 Q N -0.358 119.415 119.800 -0.045 0.000 2.119 82 Q HA -0.185 4.156 4.340 0.002 0.000 0.201 82 Q C 1.938 177.976 176.000 0.064 0.000 0.972 82 Q CA 1.356 57.219 55.803 0.100 0.000 0.847 82 Q CB -0.448 28.398 28.738 0.181 0.000 0.903 82 Q HN 0.604 nan 8.270 nan 0.000 0.433 83 D N 0.168 120.584 120.400 0.027 0.000 2.348 83 D HA -0.061 4.580 4.640 0.002 0.000 0.216 83 D C 1.100 177.422 176.300 0.036 0.000 0.970 83 D CA 0.657 54.681 54.000 0.040 0.000 0.889 83 D CB 0.121 40.946 40.800 0.042 0.000 0.912 83 D HN 0.181 nan 8.370 nan 0.000 0.524 84 R N -0.485 120.011 120.500 -0.006 0.000 2.472 84 R HA 0.165 4.506 4.340 0.002 0.000 0.279 84 R C 1.814 178.124 176.300 0.017 0.000 0.953 84 R CA -0.102 56.019 56.100 0.036 0.000 1.088 84 R CB 0.772 31.074 30.300 0.003 0.000 1.197 84 R HN -0.059 nan 8.270 nan 0.000 0.536 85 V N 1.445 121.327 119.914 -0.054 0.000 2.324 85 V HA -0.315 3.806 4.120 0.002 0.000 0.250 85 V C 1.664 177.707 176.094 -0.084 0.000 1.060 85 V CA 2.099 64.318 62.300 -0.135 0.000 1.042 85 V CB -0.381 31.378 31.823 -0.106 0.000 0.650 85 V HN 0.345 nan 8.190 nan 0.000 0.450 86 N N -0.471 118.222 118.700 -0.011 0.000 2.173 86 N HA -0.125 4.616 4.740 0.002 0.000 0.184 86 N C 1.917 177.426 175.510 -0.001 0.000 1.025 86 N CA 1.241 54.285 53.050 -0.010 0.000 0.852 86 N CB -0.206 38.288 38.487 0.011 0.000 0.998 86 N HN 0.504 nan 8.380 nan 0.000 0.427 87 E N -0.629 119.593 120.200 0.036 0.000 2.114 87 E HA -0.209 4.142 4.350 0.002 0.000 0.199 87 E C 0.565 177.115 176.600 -0.084 0.000 1.008 87 E CA 1.174 57.576 56.400 0.004 0.000 0.810 87 E CB -0.142 29.607 29.700 0.082 0.000 0.739 87 E HN 0.411 nan 8.360 nan 0.000 0.456 88 F N 0.528 120.418 119.950 -0.099 0.000 2.732 88 F HA 0.138 4.666 4.527 0.002 0.000 0.303 88 F C 0.353 176.054 175.800 -0.164 0.000 1.110 88 F CA 0.065 57.995 58.000 -0.117 0.000 1.355 88 F CB 0.294 39.199 39.000 -0.158 0.000 1.081 88 F HN -0.058 nan 8.300 nan 0.000 0.565 89 Q N 1.149 120.928 119.800 -0.036 0.000 2.423 89 Q HA -0.220 4.121 4.340 0.002 0.000 0.332 89 Q C -0.671 175.232 176.000 -0.163 0.000 1.355 89 Q CA 0.170 55.920 55.803 -0.089 0.000 0.947 89 Q CB -1.749 26.947 28.738 -0.071 0.000 1.189 89 Q HN 0.457 nan 8.270 nan 0.000 0.418 90 L N 1.439 122.489 121.223 -0.288 0.000 2.326 90 L HA 0.273 4.614 4.340 0.002 0.000 0.278 90 L C 0.914 177.527 176.870 -0.428 0.000 1.092 90 L CA -0.131 54.390 54.840 -0.532 0.000 0.810 90 L CB 0.749 42.161 42.059 -1.078 0.000 1.153 90 L HN 0.212 nan 8.230 nan 0.000 0.439 91 E N 2.855 122.884 120.200 -0.286 0.000 2.165 91 E HA 0.270 4.621 4.350 0.002 0.000 0.266 91 E C -1.425 175.231 176.600 0.093 0.000 0.889 91 E CA -0.881 55.451 56.400 -0.113 0.000 0.756 91 E CB 1.040 30.722 29.700 -0.029 0.000 1.131 91 E HN 0.308 nan 8.360 nan 0.000 0.411 92 Y N 2.947 123.411 120.300 0.275 0.000 2.610 92 Y HA 0.128 4.679 4.550 0.002 0.000 0.332 92 Y C -1.525 174.462 175.900 0.145 0.000 1.201 92 Y CA -1.069 57.184 58.100 0.256 0.000 1.465 92 Y CB -0.120 38.441 38.460 0.167 0.000 1.283 92 Y HN 0.509 nan 8.280 nan 0.000 0.563 93 P HA 0.485 nan 4.420 nan 0.000 0.285 93 P C -1.328 176.158 177.300 0.310 0.000 1.269 93 P CA -0.601 62.672 63.100 0.287 0.000 0.844 93 P CB 1.298 33.072 31.700 0.123 0.000 1.094 94 F N -1.352 118.722 119.950 0.208 0.000 2.645 94 F HA 0.733 5.261 4.527 0.002 0.000 0.310 94 F C -1.651 174.272 175.800 0.205 0.000 1.102 94 F CA -1.342 56.734 58.000 0.126 0.000 0.952 94 F CB 1.097 40.102 39.000 0.009 0.000 1.326 94 F HN 0.027 nan 8.300 nan 0.000 0.456 95 V N 3.185 123.286 119.914 0.311 0.000 2.588 95 V HA 0.513 4.634 4.120 0.002 0.000 0.304 95 V C -0.330 175.924 176.094 0.265 0.000 1.042 95 V CA -0.718 61.724 62.300 0.237 0.000 0.877 95 V CB 1.710 33.614 31.823 0.135 0.000 0.996 95 V HN 0.757 nan 8.190 nan 0.000 0.425 96 I N 3.990 124.747 120.570 0.313 0.000 2.377 96 I HA 0.502 4.673 4.170 0.002 0.000 0.293 96 I C -0.179 176.025 176.117 0.146 0.000 0.987 96 I CA -0.303 61.140 61.300 0.238 0.000 1.185 96 I CB 1.798 40.036 38.000 0.396 0.000 1.341 96 I HN 0.625 nan 8.210 nan 0.000 0.455 97 Q N 4.949 124.790 119.800 0.069 0.000 2.365 97 Q HA 0.745 5.086 4.340 0.002 0.000 0.269 97 Q C -1.457 174.541 176.000 -0.003 0.000 1.061 97 Q CA -0.798 55.018 55.803 0.022 0.000 0.816 97 Q CB 3.349 32.088 28.738 0.000 0.000 1.325 97 Q HN 0.376 nan 8.270 nan 0.000 0.446 98 V N 0.922 120.817 119.914 -0.031 0.000 2.760 98 V HA 0.557 4.678 4.120 0.002 0.000 0.309 98 V C -0.713 175.336 176.094 -0.075 0.000 1.077 98 V CA -0.687 61.585 62.300 -0.047 0.000 0.910 98 V CB 2.177 33.963 31.823 -0.061 0.000 1.008 98 V HN 0.784 nan 8.190 nan 0.000 0.424 99 T N 3.060 117.571 114.554 -0.071 0.000 2.848 99 T HA 0.812 5.163 4.350 0.002 0.000 0.285 99 T C -0.714 173.979 174.700 -0.011 0.000 0.995 99 T CA 0.022 62.074 62.100 -0.081 0.000 0.970 99 T CB 1.243 70.014 68.868 -0.161 0.000 0.976 99 T HN 1.206 nan 8.240 nan 0.000 0.441 100 A N 3.067 125.891 122.820 0.006 0.000 2.381 100 A HA 0.960 5.281 4.320 0.002 0.000 0.299 100 A C 0.237 177.840 177.584 0.032 0.000 1.049 100 A CA -0.006 52.047 52.037 0.026 0.000 0.715 100 A CB 1.297 20.258 19.000 -0.066 0.000 1.222 100 A HN 1.416 nan 8.150 nan 0.000 0.428 101 G N -0.421 108.402 108.800 0.039 0.000 2.399 101 G HA2 0.592 4.553 3.960 0.002 0.000 0.256 101 G HA3 0.592 4.553 3.960 0.002 0.000 0.256 101 G C -0.485 174.345 174.900 -0.117 0.000 1.236 101 G CA 0.429 45.466 45.100 -0.105 0.000 0.914 101 G HN 2.289 nan 8.290 nan 0.000 0.482 102 c N -1.730 116.757 118.600 -0.188 0.000 3.323 102 c HA 0.964 5.535 4.570 0.002 0.000 0.324 102 c C -0.887 173.156 174.090 -0.078 0.000 1.428 102 c CA -0.755 55.545 56.329 -0.048 0.000 1.368 102 c CB 1.402 43.948 42.510 0.060 0.000 1.731 102 c HN 1.240 nan 8.230 nan 0.000 0.455 103 E N 0.292 120.483 120.200 -0.014 0.000 2.354 103 E HA 0.561 4.912 4.350 0.002 0.000 0.283 103 E C -1.730 174.793 176.600 -0.128 0.000 0.938 103 E CA -0.581 55.776 56.400 -0.072 0.000 0.777 103 E CB 1.427 31.093 29.700 -0.058 0.000 1.222 103 E HN 0.645 nan 8.360 nan 0.000 0.423 104 L N 3.699 124.830 121.223 -0.154 0.000 2.439 104 L HA 0.248 4.589 4.340 0.002 0.000 0.269 104 L C -0.190 176.553 176.870 -0.211 0.000 1.179 104 L CA 0.441 55.233 54.840 -0.080 0.000 0.828 104 L CB 0.437 42.458 42.059 -0.064 0.000 1.106 104 L HN 0.462 nan 8.230 nan 0.000 0.467 105 H N 0.957 120.149 119.070 0.203 0.000 3.078 105 H HA 0.225 4.782 4.556 0.002 0.000 0.319 105 H C -0.333 175.075 175.328 0.133 0.000 0.995 105 H CA -0.618 55.528 56.048 0.163 0.000 1.417 105 H CB 1.562 31.379 29.762 0.092 0.000 1.598 105 H HN 0.661 nan 8.280 nan 0.000 0.515 106 S N 2.082 117.878 115.700 0.160 0.000 2.558 106 S HA 0.323 4.794 4.470 0.002 0.000 0.291 106 S C 1.039 175.654 174.600 0.025 0.000 1.306 106 S CA 0.462 58.664 58.200 0.003 0.000 1.056 106 S CB 0.745 63.725 63.200 -0.368 0.000 0.836 106 S HN 1.084 nan 8.310 nan 0.000 0.504 110 I N 1.730 122.384 120.570 0.140 0.000 2.471 110 I HA 0.191 4.362 4.170 0.002 0.000 0.286 110 I C 0.787 176.999 176.117 0.157 0.000 1.079 110 I CA 0.222 61.606 61.300 0.141 0.000 1.398 110 I CB 1.060 39.117 38.000 0.095 0.000 1.403 110 I HN 0.709 nan 8.210 nan 0.000 0.530 111 E N 4.800 125.123 120.200 0.206 0.000 2.204 111 E HA 0.467 4.818 4.350 0.002 0.000 0.276 111 E C -1.202 175.480 176.600 0.136 0.000 0.974 111 E CA -0.416 56.097 56.400 0.189 0.000 0.815 111 E CB 1.451 31.326 29.700 0.292 0.000 1.119 111 E HN 0.566 nan 8.360 nan 0.000 0.393 112 S N 1.361 117.130 115.700 0.115 0.000 2.538 112 S HA 0.565 5.036 4.470 0.002 0.000 0.288 112 S C -1.438 173.221 174.600 0.098 0.000 1.108 112 S CA -0.695 57.565 58.200 0.099 0.000 0.971 112 S CB 1.669 64.927 63.200 0.096 0.000 1.041 112 S HN 0.607 nan 8.310 nan 0.000 0.483 113 S N 2.128 117.887 115.700 0.099 0.000 2.567 113 S HA 0.697 5.168 4.470 0.002 0.000 0.270 113 S C -1.650 173.001 174.600 0.086 0.000 1.152 113 S CA -0.880 57.374 58.200 0.090 0.000 0.835 113 S CB 1.003 64.257 63.200 0.090 0.000 1.115 113 S HN 0.691 nan 8.310 nan 0.000 0.459 114 L N 1.300 122.564 121.223 0.069 0.000 2.329 114 L HA 0.773 5.114 4.340 0.002 0.000 0.279 114 L C -0.789 176.111 176.870 0.050 0.000 1.014 114 L CA -0.685 54.187 54.840 0.053 0.000 0.814 114 L CB 1.357 43.444 42.059 0.046 0.000 1.257 114 L HN 0.876 nan 8.230 nan 0.000 0.424 115 R N 3.418 123.936 120.500 0.031 0.000 2.621 115 R HA 0.697 5.038 4.340 0.002 0.000 0.292 115 R C -0.670 175.639 176.300 0.015 0.000 0.969 115 R CA -0.756 55.356 56.100 0.021 0.000 0.887 115 R CB 2.098 32.397 30.300 -0.001 0.000 1.180 115 R HN 0.792 nan 8.270 nan 0.000 0.450 116 G N 0.573 109.393 108.800 0.034 0.000 2.482 116 G HA2 0.717 4.678 3.960 0.002 0.000 0.317 116 G HA3 0.717 4.678 3.960 0.002 0.000 0.317 116 G C -1.419 173.523 174.900 0.069 0.000 1.241 116 G CA -0.531 44.592 45.100 0.038 0.000 0.967 116 G HN 0.619 nan 8.290 nan 0.000 0.482 117 A N 0.464 123.309 122.820 0.042 0.000 2.401 117 A HA 0.830 5.151 4.320 0.002 0.000 0.310 117 A C -1.501 176.081 177.584 -0.005 0.000 1.075 117 A CA -0.641 51.428 52.037 0.053 0.000 0.746 117 A CB 2.080 21.097 19.000 0.027 0.000 1.277 117 A HN 1.321 nan 8.150 nan 0.000 0.425 118 L N 1.239 122.452 121.223 -0.016 0.000 2.410 118 L HA 0.712 5.053 4.340 0.002 0.000 0.270 118 L C 0.834 177.704 176.870 -0.001 0.000 0.983 118 L CA 1.220 56.005 54.840 -0.092 0.000 0.822 118 L CB 1.759 43.603 42.059 -0.359 0.000 1.285 118 L HN 1.856 nan 8.230 nan 0.000 0.409 119 G N 3.018 111.841 108.800 0.037 0.000 2.225 119 G HA2 -0.028 3.933 3.960 0.002 0.000 0.267 119 G HA3 -0.028 3.933 3.960 0.002 0.000 0.267 119 G C 1.048 175.974 174.900 0.043 0.000 1.024 119 G CA 0.746 45.878 45.100 0.052 0.000 0.784 119 G HN 2.184 nan 8.290 nan 0.000 0.507 120 G N -2.068 106.756 108.800 0.040 0.000 2.162 120 G HA2 -0.205 3.756 3.960 0.002 0.000 0.260 120 G HA3 -0.205 3.756 3.960 0.002 0.000 0.260 120 G C 0.281 175.196 174.900 0.025 0.000 0.976 120 G CA 0.762 45.879 45.100 0.027 0.000 0.655 120 G HN 1.416 nan 8.290 nan 0.000 0.533 121 L N 0.533 121.779 121.223 0.038 0.000 2.346 121 L HA 0.448 4.789 4.340 0.002 0.000 0.274 121 L C -0.144 176.767 176.870 0.069 0.000 1.007 121 L CA -1.335 53.532 54.840 0.045 0.000 0.818 121 L CB 1.287 43.376 42.059 0.050 0.000 1.284 121 L HN -0.070 nan 8.230 nan 0.000 0.424 122 D N 1.141 121.571 120.400 0.051 0.000 2.583 122 D HA -0.087 4.554 4.640 0.002 0.000 0.232 122 D C 0.156 176.524 176.300 0.113 0.000 1.128 122 D CA 0.914 54.948 54.000 0.055 0.000 0.859 122 D CB 1.179 41.988 40.800 0.016 0.000 1.169 122 D HN 0.420 nan 8.370 nan 0.000 0.481 123 F N 2.356 122.271 119.950 -0.058 0.000 2.577 123 F HA 0.209 4.737 4.527 0.002 0.000 0.276 123 F C 0.064 175.818 175.800 -0.077 0.000 1.032 123 F CA 0.107 58.059 58.000 -0.081 0.000 1.297 123 F CB 0.788 39.706 39.000 -0.135 0.000 1.061 123 F HN 0.249 nan 8.300 nan 0.000 0.680 124 V N 0.260 120.139 119.914 -0.058 0.000 3.204 124 V HA 0.611 4.732 4.120 0.002 0.000 0.298 124 V C -1.648 174.449 176.094 0.005 0.000 1.328 124 V CA 0.059 62.299 62.300 -0.101 0.000 1.035 124 V CB 2.126 33.897 31.823 -0.086 0.000 1.095 124 V HN 0.326 nan 8.190 nan 0.000 0.442 125 S N 4.780 120.493 115.700 0.022 0.000 2.546 125 S HA 0.822 5.293 4.470 0.002 0.000 0.274 125 S C -1.324 173.315 174.600 0.065 0.000 1.121 125 S CA -0.703 57.525 58.200 0.045 0.000 0.887 125 S CB 1.851 65.069 63.200 0.029 0.000 1.094 125 S HN 0.768 nan 8.310 nan 0.000 0.474 126 I N 1.806 122.419 120.570 0.072 0.000 2.447 126 I HA 0.536 4.707 4.170 0.002 0.000 0.287 126 I C -1.227 174.927 176.117 0.062 0.000 1.023 126 I CA -0.437 60.905 61.300 0.070 0.000 1.083 126 I CB 2.024 40.076 38.000 0.086 0.000 1.245 126 I HN 0.677 nan 8.210 nan 0.000 0.434 127 Q N 4.542 124.376 119.800 0.057 0.000 2.426 127 Q HA 0.401 4.742 4.340 0.002 0.000 0.278 127 Q C -0.582 175.461 176.000 0.073 0.000 1.007 127 Q CA -0.946 54.897 55.803 0.066 0.000 0.850 127 Q CB 1.421 30.196 28.738 0.061 0.000 1.427 127 Q HN 0.515 nan 8.270 nan 0.000 0.391 128 N N 1.617 120.371 118.700 0.091 0.000 2.740 128 N HA -0.222 4.519 4.740 0.002 0.000 0.248 128 N C -0.773 174.832 175.510 0.158 0.000 1.062 128 N CA 1.432 54.545 53.050 0.106 0.000 0.704 128 N CB -1.364 37.170 38.487 0.078 0.000 0.968 128 N HN 0.966 nan 8.380 nan 0.000 0.547 129 H N -2.158 116.940 119.070 0.048 0.000 2.741 129 H HA -0.227 4.330 4.556 0.002 0.000 0.305 129 H C -0.452 174.903 175.328 0.044 0.000 1.169 129 H CA 1.437 57.513 56.048 0.047 0.000 1.144 129 H CB -1.141 28.645 29.762 0.041 0.000 1.397 129 H HN 0.573 nan 8.280 nan 0.000 0.409 130 S N -1.415 114.294 115.700 0.015 0.000 2.549 130 S HA 0.524 4.995 4.470 0.002 0.000 0.280 130 S C -0.328 174.274 174.600 0.003 0.000 1.109 130 S CA -0.431 57.770 58.200 0.002 0.000 0.905 130 S CB 2.130 65.354 63.200 0.039 0.000 1.081 130 S HN 0.442 nan 8.310 nan 0.000 0.477 131 c N 3.123 121.726 118.600 0.006 0.000 2.273 131 c HA 0.775 5.346 4.570 0.002 0.000 0.328 131 c C -0.495 173.619 174.090 0.041 0.000 1.275 131 c CA -0.105 56.251 56.329 0.045 0.000 1.704 131 c CB -0.627 41.915 42.510 0.053 0.000 2.326 131 c HN 0.748 nan 8.230 nan 0.000 0.517 132 V N 9.292 129.229 119.914 0.038 0.000 2.350 132 V HA 0.379 4.500 4.120 0.002 0.000 0.285 132 V C -2.088 173.991 176.094 -0.024 0.000 1.014 132 V CA -1.344 60.961 62.300 0.008 0.000 0.831 132 V CB 1.418 33.243 31.823 0.004 0.000 1.000 132 V HN 0.779 nan 8.190 nan 0.000 0.433 133 P HA 0.221 nan 4.420 nan 0.000 0.271 133 P C -0.015 177.199 177.300 -0.143 0.000 1.216 133 P CA 0.065 63.066 63.100 -0.165 0.000 0.776 133 P CB 0.649 32.245 31.700 -0.172 0.000 0.881 134 A N 5.733 128.443 122.820 -0.183 0.000 2.520 134 A HA 0.156 4.477 4.320 0.002 0.000 0.235 134 A C -1.031 176.499 177.584 -0.091 0.000 1.065 134 A CA -0.605 51.366 52.037 -0.109 0.000 0.764 134 A CB -1.208 17.738 19.000 -0.089 0.000 1.002 134 A HN 0.432 nan 8.150 nan 0.000 0.502 135 P HA -0.146 nan 4.420 nan 0.000 0.217 135 P C 0.362 177.638 177.300 -0.040 0.000 1.148 135 P CA 1.650 64.726 63.100 -0.040 0.000 0.834 135 P CB 0.214 31.898 31.700 -0.026 0.000 0.783 136 D N -2.695 117.682 120.400 -0.037 0.000 2.469 136 D HA 0.050 4.691 4.640 0.002 0.000 0.215 136 D C 1.303 177.595 176.300 -0.015 0.000 1.154 136 D CA 0.307 54.294 54.000 -0.021 0.000 0.832 136 D CB 0.024 40.821 40.800 -0.006 0.000 1.008 136 D HN 0.154 nan 8.370 nan 0.000 0.506 137 S N -0.383 115.283 115.700 -0.056 0.000 2.555 137 S HA 0.164 4.635 4.470 0.002 0.000 0.230 137 S C 1.504 176.091 174.600 -0.022 0.000 0.978 137 S CA 0.510 58.674 58.200 -0.060 0.000 0.934 137 S CB -0.100 62.872 63.200 -0.380 0.000 0.766 137 S HN 0.335 nan 8.310 nan 0.000 0.533 138 G N 1.866 110.647 108.800 -0.032 0.000 2.566 138 G HA2 -0.405 3.556 3.960 0.002 0.000 0.280 138 G HA3 -0.405 3.556 3.960 0.002 0.000 0.280 138 G C 1.007 175.897 174.900 -0.017 0.000 1.225 138 G CA 1.245 46.336 45.100 -0.015 0.000 0.966 138 G HN 1.295 nan 8.290 nan 0.000 0.560 139 S N 0.040 115.737 115.700 -0.005 0.000 2.406 139 S HA -0.048 4.423 4.470 0.002 0.000 0.228 139 S C 2.228 176.833 174.600 0.008 0.000 1.020 139 S CA 1.601 59.793 58.200 -0.013 0.000 0.965 139 S CB -0.178 63.004 63.200 -0.030 0.000 0.798 139 S HN 0.909 nan 8.310 nan 0.000 0.488 140 R N 0.914 121.453 120.500 0.066 0.000 2.096 140 R HA -0.041 4.300 4.340 0.002 0.000 0.235 140 R C 2.377 178.887 176.300 0.351 0.000 1.127 140 R CA 1.572 57.797 56.100 0.208 0.000 0.968 140 R CB -1.056 29.432 30.300 0.314 0.000 0.861 140 R HN 0.558 nan 8.270 nan 0.000 0.440 141 G N 0.073 108.903 108.800 0.051 0.000 2.403 141 G HA2 -0.218 3.743 3.960 0.002 0.000 0.216 141 G HA3 -0.218 3.743 3.960 0.002 0.000 0.216 141 G C 1.209 176.112 174.900 0.005 0.000 1.154 141 G CA 0.072 45.002 45.100 -0.283 0.000 0.784 141 G HN 0.263 nan 8.290 nan 0.000 0.538 142 Q N 0.455 120.260 119.800 0.008 0.000 2.061 142 Q HA -0.098 4.243 4.340 0.002 0.000 0.204 142 Q C 2.387 178.431 176.000 0.073 0.000 0.984 142 Q CA 1.433 57.252 55.803 0.026 0.000 0.846 142 Q CB -0.427 28.308 28.738 -0.005 0.000 0.902 142 Q HN 0.550 nan 8.270 nan 0.000 0.421 143 K N -0.089 120.359 120.400 0.080 0.000 2.032 143 K HA -0.165 4.156 4.320 0.002 0.000 0.209 143 K C 2.034 178.795 176.600 0.269 0.000 1.048 143 K CA 1.220 57.534 56.287 0.044 0.000 0.927 143 K CB -0.292 32.068 32.500 -0.234 0.000 0.712 143 K HN 0.106 nan 8.250 nan 0.000 0.441 144 F N 0.965 121.148 119.950 0.390 0.000 2.102 144 F HA -0.270 4.258 4.527 0.002 0.000 0.298 144 F C 2.102 178.009 175.800 0.178 0.000 1.105 144 F CA 1.507 59.751 58.000 0.406 0.000 1.239 144 F CB -0.406 38.870 39.000 0.460 0.000 0.991 144 F HN 0.094 nan 8.300 nan 0.000 0.474 145 c N 0.462 119.173 118.600 0.185 0.000 2.435 145 c HA -0.015 4.556 4.570 0.002 0.000 0.279 145 c C 3.147 177.209 174.090 -0.046 0.000 1.321 145 c CA 0.971 57.314 56.329 0.024 0.000 1.752 145 c CB -1.787 40.774 42.510 0.086 0.000 1.959 145 c HN 0.649 nan 8.230 nan 0.000 0.500 146 A N 0.073 122.894 122.820 0.001 0.000 1.933 146 A HA -0.137 4.184 4.320 0.002 0.000 0.218 146 A C 2.006 179.584 177.584 -0.009 0.000 1.175 146 A CA 1.451 53.488 52.037 0.001 0.000 0.628 146 A CB -0.582 18.426 19.000 0.014 0.000 0.814 146 A HN 0.482 nan 8.150 nan 0.000 0.444 147 L N 0.605 121.809 121.223 -0.032 0.000 2.083 147 L HA -0.124 4.217 4.340 0.002 0.000 0.209 147 L C 2.755 179.588 176.870 -0.062 0.000 1.083 147 L CA 2.747 57.575 54.840 -0.021 0.000 0.752 147 L CB -0.890 41.154 42.059 -0.025 0.000 0.899 147 L HN 0.594 nan 8.230 nan 0.000 0.433 148 T N -4.611 109.793 114.554 -0.249 0.000 2.962 148 T HA -0.169 4.182 4.350 0.002 0.000 0.270 148 T C 1.722 176.418 174.700 -0.005 0.000 1.088 148 T CA 1.404 63.380 62.100 -0.207 0.000 1.127 148 T CB -1.145 67.545 68.868 -0.297 0.000 0.883 148 T HN 0.544 nan 8.240 nan 0.000 0.493 149 T N -0.754 113.803 114.554 0.006 0.000 3.085 149 T HA 0.076 4.427 4.350 0.002 0.000 0.263 149 T C 1.793 176.535 174.700 0.070 0.000 1.127 149 T CA 0.383 62.505 62.100 0.036 0.000 1.103 149 T CB -0.402 68.480 68.868 0.024 0.000 0.921 149 T HN 0.495 nan 8.240 nan 0.000 0.510 150 Q N -0.486 119.384 119.800 0.117 0.000 2.403 150 Q HA 0.168 4.509 4.340 0.002 0.000 0.203 150 Q C -0.360 175.617 176.000 -0.039 0.000 0.932 150 Q CA 0.303 56.143 55.803 0.061 0.000 0.945 150 Q CB 0.194 28.979 28.738 0.079 0.000 1.045 150 Q HN 0.709 nan 8.270 nan 0.000 0.511 151 Y N 0.282 120.573 120.300 -0.015 0.000 2.602 151 Y HA 0.144 4.695 4.550 0.002 0.000 0.373 151 Y C 1.043 176.955 175.900 0.021 0.000 0.960 151 Y CA -0.546 57.555 58.100 0.000 0.000 1.281 151 Y CB 0.732 39.182 38.460 -0.017 0.000 1.308 151 Y HN -0.013 nan 8.280 nan 0.000 0.595 152 Q N 0.176 120.037 119.800 0.103 0.000 2.170 152 Q HA -0.118 4.223 4.340 0.002 0.000 0.203 152 Q C 2.206 178.291 176.000 0.142 0.000 0.976 152 Q CA 1.456 57.339 55.803 0.133 0.000 0.858 152 Q CB -0.323 28.480 28.738 0.109 0.000 0.907 152 Q HN 0.823 nan 8.270 nan 0.000 0.433 153 G N 0.594 109.456 108.800 0.103 0.000 2.404 153 G HA2 -0.172 3.789 3.960 0.002 0.000 0.215 153 G HA3 -0.172 3.789 3.960 0.002 0.000 0.215 153 G C 1.585 176.561 174.900 0.125 0.000 1.174 153 G CA 0.446 45.604 45.100 0.097 0.000 0.780 153 G HN 0.315 nan 8.290 nan 0.000 0.537 154 I N 1.087 121.753 120.570 0.161 0.000 2.208 154 I HA -0.186 3.985 4.170 0.002 0.000 0.245 154 I C 3.027 179.230 176.117 0.143 0.000 1.097 154 I CA 1.062 62.467 61.300 0.174 0.000 1.363 154 I CB -0.158 37.989 38.000 0.245 0.000 1.051 154 I HN 0.094 nan 8.210 nan 0.000 0.413 155 S N 0.371 116.154 115.700 0.137 0.000 2.356 155 S HA -0.200 4.271 4.470 0.002 0.000 0.223 155 S C 1.639 176.346 174.600 0.178 0.000 1.032 155 S CA 1.494 59.743 58.200 0.082 0.000 1.005 155 S CB -0.325 62.851 63.200 -0.041 0.000 0.867 155 S HN 0.426 nan 8.310 nan 0.000 0.449 156 D N 1.310 121.858 120.400 0.247 0.000 2.123 156 D HA -0.071 4.570 4.640 0.002 0.000 0.196 156 D C 1.800 178.181 176.300 0.135 0.000 0.992 156 D CA 0.848 54.974 54.000 0.210 0.000 0.833 156 D CB -0.396 40.484 40.800 0.133 0.000 0.954 156 D HN 0.348 nan 8.370 nan 0.000 0.455 157 I N 0.469 121.106 120.570 0.111 0.000 2.179 157 I HA -0.241 3.930 4.170 0.002 0.000 0.242 157 I C 2.385 178.552 176.117 0.083 0.000 1.088 157 I CA 0.794 62.143 61.300 0.083 0.000 1.357 157 I CB -0.087 37.958 38.000 0.075 0.000 1.051 157 I HN -0.025 nan 8.210 nan 0.000 0.409 158 I N 0.284 120.907 120.570 0.089 0.000 2.252 158 I HA -0.265 3.906 4.170 0.002 0.000 0.245 158 I C 2.569 178.741 176.117 0.092 0.000 1.102 158 I CA 1.197 62.540 61.300 0.072 0.000 1.385 158 I CB -0.239 37.797 38.000 0.060 0.000 1.064 158 I HN 0.225 nan 8.210 nan 0.000 0.414 159 E N 1.316 121.592 120.200 0.127 0.000 2.106 159 E HA -0.232 4.119 4.350 0.002 0.000 0.192 159 E C 2.208 178.878 176.600 0.116 0.000 0.984 159 E CA 1.357 57.846 56.400 0.148 0.000 0.806 159 E CB -0.146 29.711 29.700 0.262 0.000 0.750 159 E HN 0.211 nan 8.360 nan 0.000 0.458 160 R N -0.273 120.287 120.500 0.101 0.000 2.066 160 R HA -0.046 4.295 4.340 0.002 0.000 0.232 160 R C 2.470 178.826 176.300 0.092 0.000 1.131 160 R CA 1.368 57.517 56.100 0.081 0.000 0.955 160 R CB -0.343 29.993 30.300 0.061 0.000 0.851 160 R HN 0.259 nan 8.270 nan 0.000 0.432 161 L N 0.568 121.849 121.223 0.096 0.000 2.013 161 L HA -0.260 4.081 4.340 0.002 0.000 0.212 161 L C 2.458 179.408 176.870 0.133 0.000 1.073 161 L CA 1.437 56.349 54.840 0.121 0.000 0.753 161 L CB -0.425 41.707 42.059 0.121 0.000 0.890 161 L HN 0.312 nan 8.230 nan 0.000 0.432 162 L N -0.816 120.474 121.223 0.113 0.000 2.044 162 L HA -0.152 4.189 4.340 0.002 0.000 0.205 162 L C 2.701 179.639 176.870 0.114 0.000 1.075 162 L CA 1.670 56.576 54.840 0.110 0.000 0.747 162 L CB -0.325 41.790 42.059 0.094 0.000 0.903 162 L HN 0.371 nan 8.230 nan 0.000 0.435 163 S N -1.583 114.181 115.700 0.107 0.000 2.503 163 S HA 0.091 4.562 4.470 0.002 0.000 0.215 163 S C 1.522 176.181 174.600 0.099 0.000 1.003 163 S CA 0.609 58.868 58.200 0.099 0.000 0.910 163 S CB 0.354 63.608 63.200 0.089 0.000 0.790 163 S HN 0.412 nan 8.310 nan 0.000 0.514 164 E N 1.214 121.477 120.200 0.105 0.000 2.357 164 E HA 0.188 4.539 4.350 0.002 0.000 0.202 164 E C 1.875 178.559 176.600 0.141 0.000 0.855 164 E CA 0.834 57.295 56.400 0.101 0.000 1.048 164 E CB -1.284 28.460 29.700 0.073 0.000 1.037 164 E HN 0.531 nan 8.360 nan 0.000 0.499 165 T N 0.194 114.848 114.554 0.167 0.000 2.698 165 T HA -0.135 4.216 4.350 0.002 0.000 0.260 165 T C 2.150 177.056 174.700 0.344 0.000 1.044 165 T CA 1.373 63.633 62.100 0.266 0.000 1.149 165 T CB -0.793 68.220 68.868 0.241 0.000 0.864 165 T HN 0.585 nan 8.240 nan 0.000 0.419 166 c N 2.437 121.194 118.600 0.263 0.000 2.393 166 c HA -0.040 4.531 4.570 0.002 0.000 0.276 166 c C -0.381 173.843 174.090 0.223 0.000 1.215 166 c CA 0.901 57.391 56.329 0.268 0.000 1.743 166 c CB -1.352 41.301 42.510 0.239 0.000 2.044 166 c HN 0.384 nan 8.230 nan 0.000 0.464 167 P HA -0.124 nan 4.420 nan 0.000 0.216 167 P C 1.737 179.104 177.300 0.112 0.000 1.150 167 P CA 1.591 64.762 63.100 0.119 0.000 0.837 167 P CB -0.252 31.512 31.700 0.107 0.000 0.786 168 R N -1.516 119.092 120.500 0.180 0.000 2.073 168 R HA -0.184 4.157 4.340 0.002 0.000 0.234 168 R C 2.450 178.876 176.300 0.210 0.000 1.134 168 R CA 1.450 57.686 56.100 0.227 0.000 0.952 168 R CB -1.045 29.450 30.300 0.324 0.000 0.850 168 R HN 0.148 nan 8.270 nan 0.000 0.433 169 Y N 0.544 120.877 120.300 0.055 0.000 2.145 169 Y HA -0.249 4.303 4.550 0.002 0.000 0.286 169 Y C 1.941 177.671 175.900 -0.285 0.000 1.145 169 Y CA 1.621 59.472 58.100 -0.416 0.000 1.148 169 Y CB -0.249 37.808 38.460 -0.671 0.000 0.981 169 Y HN 0.157 nan 8.280 nan 0.000 0.507 170 L N 0.483 121.551 121.223 -0.259 0.000 1.989 170 L HA -0.239 4.102 4.340 0.002 0.000 0.211 170 L C 2.157 178.873 176.870 -0.256 0.000 1.071 170 L CA 1.869 56.558 54.840 -0.250 0.000 0.749 170 L CB -0.988 41.059 42.059 -0.020 0.000 0.890 170 L HN 0.385 nan 8.230 nan 0.000 0.431 171 L N -0.791 120.342 121.223 -0.149 0.000 2.083 171 L HA -0.148 4.193 4.340 0.002 0.000 0.209 171 L C 2.484 179.263 176.870 -0.153 0.000 1.083 171 L CA 1.302 56.071 54.840 -0.120 0.000 0.752 171 L CB -1.331 40.701 42.059 -0.046 0.000 0.899 171 L HN 0.506 nan 8.230 nan 0.000 0.433 172 G N -1.056 107.636 108.800 -0.181 0.000 2.408 172 G HA2 -0.201 3.760 3.960 0.002 0.000 0.217 172 G HA3 -0.201 3.760 3.960 0.002 0.000 0.217 172 G C 1.606 176.360 174.900 -0.243 0.000 1.150 172 G CA 0.832 45.837 45.100 -0.159 0.000 0.776 172 G HN 0.221 nan 8.290 nan 0.000 0.542 173 V N 0.444 120.093 119.914 -0.443 0.000 2.649 173 V HA 0.151 4.272 4.120 0.002 0.000 0.248 173 V C 2.752 178.705 176.094 -0.234 0.000 1.054 173 V CA 0.754 62.838 62.300 -0.361 0.000 1.073 173 V CB -0.117 31.317 31.823 -0.648 0.000 0.699 173 V HN 0.370 nan 8.190 nan 0.000 0.463 174 L N 0.183 121.262 121.223 -0.240 0.000 2.046 174 L HA -0.178 4.163 4.340 0.002 0.000 0.208 174 L C 2.332 179.064 176.870 -0.229 0.000 1.077 174 L CA 2.348 57.060 54.840 -0.212 0.000 0.747 174 L CB -0.688 41.258 42.059 -0.189 0.000 0.896 174 L HN 0.461 nan 8.230 nan 0.000 0.432 175 D N 0.068 120.355 120.400 -0.189 0.000 2.084 175 D HA -0.189 4.452 4.640 0.002 0.000 0.194 175 D C 2.176 178.361 176.300 -0.192 0.000 0.990 175 D CA 1.485 55.390 54.000 -0.159 0.000 0.826 175 D CB 0.097 40.833 40.800 -0.106 0.000 0.971 175 D HN 0.220 nan 8.370 nan 0.000 0.453 176 A N -0.119 122.597 122.820 -0.174 0.000 1.917 176 A HA -0.018 4.303 4.320 0.002 0.000 0.219 176 A C 2.241 179.589 177.584 -0.395 0.000 1.182 176 A CA 1.956 53.908 52.037 -0.140 0.000 0.633 176 A CB -1.179 17.832 19.000 0.018 0.000 0.819 176 A HN 0.387 nan 8.150 nan 0.000 0.448 177 G N -0.355 107.962 108.800 -0.805 0.000 3.284 177 G HA2 0.134 4.094 3.960 0.002 0.000 0.236 177 G HA3 0.134 4.094 3.960 0.002 0.000 0.236 177 G C 1.224 175.556 174.900 -0.946 0.000 1.158 177 G CA 0.574 44.554 45.100 -1.867 0.000 0.774 177 G HN 0.761 nan 8.290 nan 0.000 0.545 178 K N 0.356 120.455 120.400 -0.501 0.000 2.103 178 K HA 0.043 4.364 4.320 0.002 0.000 0.207 178 K C 2.383 178.867 176.600 -0.193 0.000 1.048 178 K CA 1.307 57.430 56.287 -0.274 0.000 0.930 178 K CB -0.393 32.004 32.500 -0.172 0.000 0.716 178 K HN 0.071 nan 8.250 nan 0.000 0.444 179 A N 1.379 124.076 122.820 -0.204 0.000 2.024 179 A HA -0.185 4.136 4.320 0.002 0.000 0.220 179 A C 1.915 179.460 177.584 -0.064 0.000 1.164 179 A CA 1.700 53.676 52.037 -0.101 0.000 0.643 179 A CB -0.310 18.642 19.000 -0.079 0.000 0.806 179 A HN 0.540 nan 8.150 nan 0.000 0.451 180 E N -0.862 119.270 120.200 -0.114 0.000 2.162 180 E HA 0.114 4.465 4.350 0.002 0.000 0.193 180 E C 1.826 178.449 176.600 0.038 0.000 0.953 180 E CA 0.183 56.580 56.400 -0.004 0.000 0.849 180 E CB -0.023 29.754 29.700 0.129 0.000 0.810 180 E HN 0.600 nan 8.360 nan 0.000 0.470 181 L N 0.689 121.911 121.223 -0.002 0.000 2.201 181 L HA -0.142 4.199 4.340 0.002 0.000 0.212 181 L C 1.754 178.782 176.870 0.263 0.000 1.105 181 L CA 1.098 56.020 54.840 0.137 0.000 0.775 181 L CB -0.040 42.008 42.059 -0.017 0.000 0.913 181 L HN 0.064 nan 8.230 nan 0.000 0.440 182 Q N -0.159 119.731 119.800 0.149 0.000 2.179 182 Q HA 0.108 4.449 4.340 0.002 0.000 0.213 182 Q C 0.187 176.304 176.000 0.194 0.000 0.833 182 Q CA -0.317 55.583 55.803 0.162 0.000 0.990 182 Q CB 0.562 29.333 28.738 0.055 0.000 1.132 182 Q HN 0.417 nan 8.270 nan 0.000 0.493 183 R N 0.565 121.201 120.500 0.226 0.000 2.734 183 R HA 0.113 4.454 4.340 0.002 0.000 0.266 183 R C -0.432 176.071 176.300 0.339 0.000 1.044 183 R CA 0.129 56.352 56.100 0.206 0.000 1.128 183 R CB 0.557 30.929 30.300 0.120 0.000 1.010 183 R HN -0.137 nan 8.270 nan 0.000 0.461 184 Q N 1.978 121.934 119.800 0.261 0.000 2.322 184 Q HA 0.381 4.722 4.340 0.002 0.000 0.265 184 Q C -1.164 175.017 176.000 0.302 0.000 0.985 184 Q CA -0.841 55.143 55.803 0.301 0.000 0.849 184 Q CB 2.428 31.283 28.738 0.195 0.000 1.274 184 Q HN 0.510 nan 8.270 nan 0.000 0.449 185 V N 3.021 123.171 119.914 0.394 0.000 2.443 185 V HA 0.314 4.435 4.120 0.002 0.000 0.293 185 V C -0.018 176.247 176.094 0.285 0.000 1.021 185 V CA -0.997 61.480 62.300 0.296 0.000 0.848 185 V CB 1.770 33.757 31.823 0.273 0.000 0.998 185 V HN 0.575 nan 8.190 nan 0.000 0.424 186 K N 6.005 126.531 120.400 0.210 0.000 2.448 186 K HA 0.223 4.544 4.320 0.002 0.000 0.278 186 K C -2.317 174.367 176.600 0.141 0.000 1.009 186 K CA -1.067 55.318 56.287 0.163 0.000 0.995 186 K CB 0.520 33.100 32.500 0.134 0.000 0.917 186 K HN 0.419 nan 8.250 nan 0.000 0.481 187 P HA 0.059 nan 4.420 nan 0.000 0.275 187 P C -0.850 176.546 177.300 0.161 0.000 1.228 187 P CA -0.106 63.096 63.100 0.171 0.000 0.786 187 P CB 0.698 32.442 31.700 0.074 0.000 0.927 188 E N 0.353 120.689 120.200 0.227 0.000 2.301 188 E HA 0.532 4.883 4.350 0.002 0.000 0.275 188 E C -0.385 176.415 176.600 0.333 0.000 1.030 188 E CA -0.588 55.971 56.400 0.265 0.000 0.852 188 E CB 0.993 30.871 29.700 0.296 0.000 1.060 188 E HN 0.491 nan 8.360 nan 0.000 0.401 189 A N 3.271 126.276 122.820 0.308 0.000 2.454 189 A HA 0.761 5.082 4.320 0.002 0.000 0.302 189 A C -1.774 176.082 177.584 0.453 0.000 1.079 189 A CA -0.711 51.473 52.037 0.246 0.000 0.731 189 A CB 0.737 19.757 19.000 0.032 0.000 1.299 189 A HN 0.713 nan 8.150 nan 0.000 0.413 190 W N 0.484 121.849 121.300 0.108 0.000 3.146 190 W HA 0.701 5.362 4.660 0.002 0.000 0.319 190 W C -2.330 174.354 176.519 0.274 0.000 1.258 190 W CA -0.988 56.447 57.345 0.150 0.000 1.189 190 W CB 0.751 30.276 29.460 0.109 0.000 1.412 190 W HN 0.559 nan 8.180 nan 0.000 0.567 191 L N 3.449 124.944 121.223 0.454 0.000 2.331 191 L HA 0.827 5.168 4.340 0.002 0.000 0.275 191 L C 0.353 177.589 176.870 0.610 0.000 1.022 191 L CA -0.865 54.264 54.840 0.480 0.000 0.812 191 L CB 1.750 44.188 42.059 0.632 0.000 1.257 191 L HN 0.731 nan 8.230 nan 0.000 0.435 192 S N -0.054 115.965 115.700 0.532 0.000 2.720 192 S HA 0.557 5.028 4.470 0.002 0.000 0.287 192 S C -0.879 173.853 174.600 0.220 0.000 1.168 192 S CA -0.778 57.725 58.200 0.505 0.000 0.832 192 S CB 1.885 65.391 63.200 0.510 0.000 1.166 192 S HN 0.458 nan 8.310 nan 0.000 0.493 193 S N 0.257 116.099 115.700 0.236 0.000 2.669 193 S HA 0.661 5.132 4.470 0.002 0.000 0.315 193 S C 0.451 175.095 174.600 0.074 0.000 1.106 193 S CA -0.176 58.052 58.200 0.046 0.000 1.107 193 S CB -0.174 63.169 63.200 0.239 0.000 0.990 193 S HN 1.179 nan 8.310 nan 0.000 0.471 194 G N 4.313 113.116 108.800 0.006 0.000 2.570 194 G HA2 0.474 4.435 3.960 0.002 0.000 0.276 194 G HA3 0.474 4.435 3.960 0.002 0.000 0.276 194 G C -2.666 172.246 174.900 0.020 0.000 1.346 194 G CA -1.278 43.841 45.100 0.032 0.000 1.034 194 G HN 0.576 nan 8.290 nan 0.000 0.512 195 P HA 0.175 nan 4.420 nan 0.000 0.268 195 P C 0.038 177.334 177.300 -0.005 0.000 1.204 195 P CA 0.050 63.160 63.100 0.016 0.000 0.768 195 P CB 0.325 32.035 31.700 0.017 0.000 0.842 196 T N 6.385 120.938 114.554 -0.001 0.000 2.792 196 T HA 0.057 4.408 4.350 0.002 0.000 0.286 196 T C -0.894 173.793 174.700 -0.021 0.000 0.970 196 T CA -0.252 61.840 62.100 -0.013 0.000 1.187 196 T CB -0.194 68.674 68.868 -0.000 0.000 0.915 196 T HN 0.441 nan 8.240 nan 0.000 0.529 197 P HA 0.209 nan 4.420 nan 0.000 0.231 197 P C 0.584 177.866 177.300 -0.030 0.000 1.168 197 P CA 0.334 63.411 63.100 -0.037 0.000 0.779 197 P CB 0.390 32.057 31.700 -0.056 0.000 0.844 198 G N -0.325 108.458 108.800 -0.028 0.000 2.338 198 G HA2 0.361 4.322 3.960 0.002 0.000 0.295 198 G HA3 0.361 4.322 3.960 0.002 0.000 0.295 198 G C -3.503 171.385 174.900 -0.020 0.000 1.461 198 G CA -0.901 44.185 45.100 -0.022 0.000 0.817 198 G HN -0.297 nan 8.290 nan 0.000 0.556 199 P HA 0.372 nan 4.420 nan 0.000 0.267 199 P C 1.039 178.331 177.300 -0.013 0.000 1.205 199 P CA 1.672 64.766 63.100 -0.011 0.000 0.765 199 P CB 1.032 32.728 31.700 -0.008 0.000 0.828 200 G N 2.189 110.983 108.800 -0.010 0.000 2.162 200 G HA2 -0.265 3.696 3.960 0.002 0.000 0.260 200 G HA3 -0.265 3.696 3.960 0.002 0.000 0.260 200 G C 0.130 175.018 174.900 -0.020 0.000 0.976 200 G CA -0.235 44.859 45.100 -0.010 0.000 0.655 200 G HN 0.593 nan 8.290 nan 0.000 0.533 201 R N -0.839 119.643 120.500 -0.029 0.000 2.803 201 R HA 0.786 5.127 4.340 0.002 0.000 0.276 201 R C -0.258 176.006 176.300 -0.061 0.000 0.978 201 R CA -0.843 55.226 56.100 -0.051 0.000 0.939 201 R CB 1.541 31.805 30.300 -0.060 0.000 1.179 201 R HN 0.172 nan 8.270 nan 0.000 0.472 202 L N 2.328 123.490 121.223 -0.102 0.000 2.362 202 L HA 0.479 4.820 4.340 0.002 0.000 0.271 202 L C -0.968 175.770 176.870 -0.220 0.000 1.002 202 L CA -1.231 53.526 54.840 -0.137 0.000 0.818 202 L CB 1.847 43.816 42.059 -0.150 0.000 1.298 202 L HN 0.264 nan 8.230 nan 0.000 0.420 203 L N 4.043 125.139 121.223 -0.212 0.000 2.264 203 L HA 0.447 4.788 4.340 0.002 0.000 0.287 203 L C -0.548 176.102 176.870 -0.365 0.000 1.039 203 L CA 0.033 54.720 54.840 -0.254 0.000 0.829 203 L CB 0.744 42.712 42.059 -0.151 0.000 1.211 203 L HN 0.390 nan 8.230 nan 0.000 0.427 204 L N 5.689 126.572 121.223 -0.567 0.000 2.292 204 L HA 0.552 4.893 4.340 0.002 0.000 0.284 204 L C -0.582 176.072 176.870 -0.361 0.000 1.065 204 L CA -0.800 53.598 54.840 -0.736 0.000 0.806 204 L CB 1.498 42.787 42.059 -1.285 0.000 1.175 204 L HN 0.235 nan 8.230 nan 0.000 0.431 205 V N 2.328 122.158 119.914 -0.140 0.000 2.444 205 V HA 0.209 4.330 4.120 0.002 0.000 0.294 205 V C -0.299 175.759 176.094 -0.061 0.000 1.022 205 V CA -0.620 61.615 62.300 -0.108 0.000 0.850 205 V CB 1.903 33.570 31.823 -0.258 0.000 0.992 205 V HN 0.896 nan 8.190 nan 0.000 0.426 206 c N 6.775 125.349 118.600 -0.044 0.000 2.265 206 c HA 0.531 5.102 4.570 0.002 0.000 0.332 206 c C 0.178 173.950 174.090 -0.529 0.000 1.248 206 c CA -0.334 55.833 56.329 -0.270 0.000 1.727 206 c CB -0.926 41.299 42.510 -0.476 0.000 2.348 206 c HN 0.909 nan 8.230 nan 0.000 0.519 207 H N 4.408 123.102 119.070 -0.627 0.000 2.467 207 H HA 0.534 5.091 4.556 0.002 0.000 0.326 207 H C -0.706 174.104 175.328 -0.863 0.000 1.094 207 H CA -0.447 55.006 56.048 -0.992 0.000 1.253 207 H CB 1.618 30.280 29.762 -1.832 0.000 1.439 207 H HN 0.452 nan 8.280 nan 0.000 0.479 208 V N 2.638 122.207 119.914 -0.575 0.000 2.482 208 V HA 0.230 4.351 4.120 0.002 0.000 0.295 208 V C -0.129 175.956 176.094 -0.014 0.000 1.026 208 V CA -0.476 61.682 62.300 -0.236 0.000 0.856 208 V CB 1.687 33.358 31.823 -0.253 0.000 1.001 208 V HN 0.747 nan 8.190 nan 0.000 0.424 209 S N 2.747 118.594 115.700 0.245 0.000 2.549 209 S HA 0.749 5.220 4.470 0.002 0.000 0.280 209 S C 0.564 175.385 174.600 0.368 0.000 1.109 209 S CA 0.545 58.979 58.200 0.389 0.000 0.905 209 S CB 1.732 65.302 63.200 0.616 0.000 1.081 209 S HN 1.950 nan 8.310 nan 0.000 0.477 210 G N 2.292 111.219 108.800 0.211 0.000 2.141 210 G HA2 -0.182 3.779 3.960 0.002 0.000 0.231 210 G HA3 -0.182 3.779 3.960 0.002 0.000 0.231 210 G C -0.163 174.827 174.900 0.150 0.000 0.984 210 G CA 0.318 45.503 45.100 0.142 0.000 0.660 210 G HN 1.188 nan 8.290 nan 0.000 0.525 211 F N -0.492 119.537 119.950 0.131 0.000 2.379 211 F HA 0.844 5.372 4.527 0.001 0.000 0.332 211 F C -0.174 175.825 175.800 0.331 0.000 1.096 211 F CA -2.528 55.492 58.000 0.032 0.000 1.105 211 F CB 0.890 39.664 39.000 -0.376 0.000 1.189 211 F HN 0.169 nan 8.300 nan 0.000 0.515 212 Y N 3.711 124.239 120.300 0.381 0.000 2.479 212 Y HA 0.523 5.074 4.550 0.002 0.000 0.338 212 Y C -2.894 173.347 175.900 0.567 0.000 1.055 212 Y CA -2.598 55.801 58.100 0.498 0.000 1.023 212 Y CB 2.415 41.072 38.460 0.329 0.000 1.287 212 Y HN 0.488 nan 8.280 nan 0.000 0.447 213 P HA 0.151 nan 4.420 nan 0.000 0.297 213 P C 0.015 177.360 177.300 0.074 0.000 1.303 213 P CA -0.123 62.603 63.100 -0.625 0.000 0.753 213 P CB 1.357 32.713 31.700 -0.574 0.000 1.281 214 K N -0.493 119.737 120.400 -0.284 0.000 2.026 214 K HA -0.013 4.308 4.320 0.002 0.000 0.208 214 K C -1.220 175.350 176.600 -0.050 0.000 1.048 214 K CA 1.039 57.020 56.287 -0.510 0.000 0.929 214 K CB -1.651 30.214 32.500 -1.058 0.000 0.713 214 K HN 0.457 nan 8.250 nan 0.000 0.439 215 P HA -0.018 nan 4.420 nan 0.000 0.265 215 P C -1.148 176.154 177.300 0.003 0.000 1.193 215 P CA 0.294 63.353 63.100 -0.069 0.000 0.765 215 P CB 1.215 32.852 31.700 -0.104 0.000 0.823 216 V N 2.229 122.100 119.914 -0.073 0.000 3.000 216 V HA 0.755 4.876 4.120 0.002 0.000 0.300 216 V C -1.001 174.993 176.094 -0.168 0.000 1.251 216 V CA -0.545 61.663 62.300 -0.153 0.000 0.972 216 V CB 2.345 33.848 31.823 -0.533 0.000 1.065 216 V HN 0.581 nan 8.190 nan 0.000 0.431 217 R N 4.004 124.406 120.500 -0.163 0.000 2.409 217 R HA 0.857 5.198 4.340 0.002 0.000 0.313 217 R C -1.561 174.631 176.300 -0.179 0.000 0.953 217 R CA -0.175 55.837 56.100 -0.147 0.000 0.849 217 R CB 1.538 31.773 30.300 -0.109 0.000 1.171 217 R HN 1.015 nan 8.270 nan 0.000 0.458 218 V N 2.737 122.536 119.914 -0.191 0.000 2.531 218 V HA 0.808 4.929 4.120 0.002 0.000 0.301 218 V C -0.622 175.350 176.094 -0.202 0.000 1.034 218 V CA -0.900 61.260 62.300 -0.233 0.000 0.865 218 V CB 1.513 33.170 31.823 -0.277 0.000 0.995 218 V HN 0.959 nan 8.190 nan 0.000 0.424 219 M N 4.466 123.926 119.600 -0.233 0.000 2.484 219 M HA 0.610 5.091 4.480 0.002 0.000 0.289 219 M C -1.959 174.199 176.300 -0.237 0.000 1.206 219 M CA -0.572 54.632 55.300 -0.159 0.000 0.892 219 M CB 2.248 34.792 32.600 -0.094 0.000 1.712 219 M HN 0.577 nan 8.290 nan 0.000 0.462 220 W N 5.366 126.606 121.300 -0.100 0.000 2.272 220 W HA 0.619 5.281 4.660 0.002 0.000 0.318 220 W C -0.567 175.906 176.519 -0.076 0.000 1.255 220 W CA -0.284 57.004 57.345 -0.096 0.000 1.200 220 W CB 0.971 30.369 29.460 -0.102 0.000 1.170 220 W HN 0.336 nan 8.180 nan 0.000 0.549 221 M N 3.343 123.047 119.600 0.174 0.000 2.518 221 M HA 0.423 4.904 4.480 0.002 0.000 0.300 221 M C -0.805 175.567 176.300 0.119 0.000 1.175 221 M CA -1.130 54.220 55.300 0.084 0.000 0.890 221 M CB 2.404 34.999 32.600 -0.008 0.000 1.710 221 M HN 0.436 nan 8.290 nan 0.000 0.453 222 R N 0.337 120.892 120.500 0.091 0.000 2.409 222 R HA 0.570 4.911 4.340 0.002 0.000 0.313 222 R C 0.580 176.929 176.300 0.082 0.000 0.953 222 R CA 0.722 56.883 56.100 0.101 0.000 0.849 222 R CB 1.092 31.445 30.300 0.088 0.000 1.171 222 R HN 0.962 nan 8.270 nan 0.000 0.458 223 G N 2.594 111.455 108.800 0.102 0.000 2.634 223 G HA2 -0.507 3.453 3.960 0.002 0.000 0.318 223 G HA3 -0.507 3.453 3.960 0.002 0.000 0.318 223 G C 0.470 175.403 174.900 0.055 0.000 1.207 223 G CA 0.720 45.872 45.100 0.087 0.000 0.987 223 G HN 0.708 nan 8.290 nan 0.000 0.547 224 E N -0.099 120.125 120.200 0.040 0.000 2.498 224 E HA 0.619 4.970 4.350 0.002 0.000 0.203 224 E C 1.433 178.043 176.600 0.017 0.000 1.013 224 E CA 1.755 58.168 56.400 0.022 0.000 0.927 224 E CB -0.295 29.416 29.700 0.019 0.000 1.012 224 E HN 1.942 nan 8.360 nan 0.000 0.482 225 Q N 1.177 120.992 119.800 0.025 0.000 2.323 225 Q HA 0.411 4.752 4.340 0.002 0.000 0.257 225 Q C -0.092 175.923 176.000 0.026 0.000 1.022 225 Q CA -0.418 55.398 55.803 0.022 0.000 0.919 225 Q CB -0.627 28.126 28.738 0.025 0.000 1.220 225 Q HN 0.682 nan 8.270 nan 0.000 0.427 226 E N 2.294 122.503 120.200 0.016 0.000 2.415 226 E HA 0.027 4.378 4.350 0.002 0.000 0.263 226 E C -0.384 176.235 176.600 0.032 0.000 0.995 226 E CA -0.151 56.261 56.400 0.021 0.000 0.915 226 E CB 0.635 30.338 29.700 0.005 0.000 0.951 226 E HN 0.590 nan 8.360 nan 0.000 0.449 227 Q N 4.047 123.882 119.800 0.058 0.000 2.294 227 Q HA 0.102 4.443 4.340 0.002 0.000 0.257 227 Q C -1.651 174.364 176.000 0.026 0.000 0.955 227 Q CA -1.976 53.854 55.803 0.044 0.000 0.936 227 Q CB 0.875 29.648 28.738 0.059 0.000 1.188 227 Q HN 0.399 nan 8.270 nan 0.000 0.420 228 P HA -0.081 nan 4.420 nan 0.000 0.226 228 P C 0.995 178.286 177.300 -0.014 0.000 1.153 228 P CA 0.775 63.873 63.100 -0.004 0.000 0.777 228 P CB 0.240 31.934 31.700 -0.009 0.000 0.794 229 G N -0.200 108.583 108.800 -0.028 0.000 2.598 229 G HA2 -0.097 3.864 3.960 0.002 0.000 0.215 229 G HA3 -0.097 3.864 3.960 0.002 0.000 0.215 229 G C 0.469 175.340 174.900 -0.047 0.000 1.131 229 G CA 0.161 45.229 45.100 -0.053 0.000 0.785 229 G HN 0.204 nan 8.290 nan 0.000 0.539 230 T N 1.197 115.750 114.554 -0.000 0.000 2.822 230 T HA 0.074 4.425 4.350 0.002 0.000 0.288 230 T C 0.184 174.897 174.700 0.022 0.000 0.991 230 T CA 0.503 62.638 62.100 0.058 0.000 1.176 230 T CB 0.783 69.720 68.868 0.116 0.000 0.951 230 T HN 0.327 nan 8.240 nan 0.000 0.526 231 Q N 3.487 123.297 119.800 0.017 0.000 2.398 231 Q HA 0.102 4.443 4.340 0.002 0.000 0.251 231 Q C -0.493 175.509 176.000 0.003 0.000 0.999 231 Q CA -0.886 54.914 55.803 -0.005 0.000 0.874 231 Q CB 0.588 29.310 28.738 -0.027 0.000 1.215 231 Q HN 0.504 nan 8.270 nan 0.000 0.470 232 Q N 2.115 121.911 119.800 -0.007 0.000 2.289 232 Q HA 0.223 4.564 4.340 0.002 0.000 0.273 232 Q C 0.164 176.157 176.000 -0.012 0.000 1.029 232 Q CA 0.192 55.984 55.803 -0.018 0.000 0.896 232 Q CB 1.204 29.927 28.738 -0.025 0.000 1.182 232 Q HN 0.727 nan 8.270 nan 0.000 0.385 233 G N 2.304 111.097 108.800 -0.011 0.000 2.547 233 G HA2 0.226 4.187 3.960 0.002 0.000 0.291 233 G HA3 0.226 4.187 3.960 0.002 0.000 0.291 233 G C -0.396 174.520 174.900 0.027 0.000 1.211 233 G CA -0.558 44.550 45.100 0.014 0.000 0.950 233 G HN 0.442 nan 8.290 nan 0.000 0.504 234 D N -0.577 119.853 120.400 0.050 0.000 2.341 234 D HA 0.188 4.829 4.640 0.002 0.000 0.245 234 D C 0.263 176.628 176.300 0.107 0.000 1.106 234 D CA -0.065 53.971 54.000 0.059 0.000 0.905 234 D CB 1.664 42.499 40.800 0.059 0.000 1.202 234 D HN -0.026 nan 8.370 nan 0.000 0.426 235 L N 1.857 123.140 121.223 0.099 0.000 2.410 235 L HA 0.161 4.502 4.340 0.002 0.000 0.273 235 L C 0.348 177.370 176.870 0.254 0.000 1.152 235 L CA 0.652 55.595 54.840 0.171 0.000 0.855 235 L CB 0.188 42.273 42.059 0.044 0.000 1.129 235 L HN 0.165 nan 8.230 nan 0.000 0.463 236 M N 5.993 125.818 119.600 0.375 0.000 2.465 236 M HA 0.463 4.944 4.480 0.002 0.000 0.316 236 M C -2.434 174.104 176.300 0.397 0.000 1.121 236 M CA -1.795 53.711 55.300 0.343 0.000 0.934 236 M CB 2.401 35.168 32.600 0.279 0.000 1.692 236 M HN 0.272 nan 8.290 nan 0.000 0.444 237 P HA 0.168 nan 4.420 nan 0.000 0.279 237 P C -1.304 175.991 177.300 -0.009 0.000 1.239 237 P CA -0.261 62.867 63.100 0.047 0.000 0.789 237 P CB 0.653 32.392 31.700 0.065 0.000 0.933 238 N N 0.879 119.503 118.700 -0.126 0.000 2.447 238 N HA 0.285 5.026 4.740 0.002 0.000 0.271 238 N C 1.163 176.633 175.510 -0.066 0.000 1.226 238 N CA -0.508 52.503 53.050 -0.065 0.000 0.980 238 N CB 0.504 38.959 38.487 -0.054 0.000 1.206 238 N HN 0.373 nan 8.380 nan 0.000 0.558 239 A N -0.320 122.481 122.820 -0.031 0.000 2.218 239 A HA -0.036 4.285 4.320 0.002 0.000 0.209 239 A C 0.276 177.848 177.584 -0.020 0.000 1.168 239 A CA 0.593 52.622 52.037 -0.013 0.000 0.804 239 A CB -0.239 18.751 19.000 -0.017 0.000 0.834 239 A HN 0.654 nan 8.150 nan 0.000 0.482 240 D N -3.490 116.889 120.400 -0.036 0.000 2.980 240 D HA 0.136 4.777 4.640 0.002 0.000 0.333 240 D C -0.621 175.689 176.300 0.018 0.000 1.356 240 D CA -0.973 52.992 54.000 -0.059 0.000 0.847 240 D CB -0.818 39.941 40.800 -0.068 0.000 1.122 240 D HN 0.184 nan 8.370 nan 0.000 0.475 241 W N 0.875 122.003 121.300 -0.287 0.000 5.538 241 W HA -0.226 4.435 4.660 0.002 0.000 0.377 241 W C 0.150 176.376 176.519 -0.488 0.000 1.406 241 W CA 0.808 57.920 57.345 -0.387 0.000 0.940 241 W CB -2.647 26.646 29.460 -0.278 0.000 2.536 241 W HN 0.395 nan 8.180 nan 0.000 1.504 242 T N -4.178 110.106 114.554 -0.450 0.000 2.804 242 T HA 0.827 5.178 4.350 0.002 0.000 0.290 242 T C -0.307 173.891 174.700 -0.838 0.000 1.099 242 T CA -0.947 60.857 62.100 -0.493 0.000 1.011 242 T CB 2.699 71.474 68.868 -0.155 0.000 1.291 242 T HN 0.156 nan 8.240 nan 0.000 0.523 243 W N -0.506 120.514 121.300 -0.467 0.000 2.929 243 W HA 0.620 5.281 4.660 0.001 0.000 0.345 243 W C -1.384 174.982 176.519 -0.254 0.000 1.151 243 W CA -1.076 56.035 57.345 -0.391 0.000 1.111 243 W CB 1.999 31.198 29.460 -0.434 0.000 1.449 243 W HN 0.763 nan 8.180 nan 0.000 0.572 244 Y N 2.148 122.572 120.300 0.207 0.000 2.391 244 Y HA 0.579 5.130 4.550 0.001 0.000 0.341 244 Y C -1.500 174.580 175.900 0.301 0.000 0.965 244 Y CA -0.950 57.306 58.100 0.260 0.000 1.067 244 Y CB 1.400 39.976 38.460 0.193 0.000 1.199 244 Y HN 0.216 nan 8.280 nan 0.000 0.450 245 L N 6.600 127.747 121.223 -0.128 0.000 2.401 245 L HA 0.647 4.988 4.340 0.002 0.000 0.266 245 L C -1.531 175.087 176.870 -0.420 0.000 0.991 245 L CA -0.743 54.032 54.840 -0.110 0.000 0.818 245 L CB 1.953 44.017 42.059 0.008 0.000 1.321 245 L HN 0.764 nan 8.230 nan 0.000 0.413 246 R N 3.880 124.254 120.500 -0.210 0.000 2.437 246 R HA 0.806 5.147 4.340 0.002 0.000 0.310 246 R C -2.034 174.174 176.300 -0.154 0.000 0.955 246 R CA -0.577 55.376 56.100 -0.245 0.000 0.851 246 R CB 1.723 31.989 30.300 -0.058 0.000 1.161 246 R HN 0.558 nan 8.270 nan 0.000 0.446 247 V N 4.033 123.848 119.914 -0.166 0.000 2.483 247 V HA 0.371 4.492 4.120 0.002 0.000 0.297 247 V C -0.128 176.044 176.094 0.131 0.000 1.027 247 V CA -0.603 61.676 62.300 -0.035 0.000 0.855 247 V CB 1.861 33.633 31.823 -0.085 0.000 0.995 247 V HN 0.983 nan 8.190 nan 0.000 0.424 248 T N 2.990 117.595 114.554 0.086 0.000 2.932 248 T HA 0.859 5.210 4.350 0.002 0.000 0.289 248 T C -1.146 173.453 174.700 -0.169 0.000 1.039 248 T CA -0.803 61.294 62.100 -0.005 0.000 1.024 248 T CB 2.019 70.829 68.868 -0.097 0.000 1.090 248 T HN 0.405 nan 8.240 nan 0.000 0.496 249 L N 2.411 123.327 121.223 -0.511 0.000 2.409 249 L HA 0.557 4.897 4.340 0.002 0.000 0.272 249 L C -0.905 175.675 176.870 -0.484 0.000 0.980 249 L CA -0.592 53.878 54.840 -0.616 0.000 0.826 249 L CB 1.951 43.306 42.059 -1.174 0.000 1.268 249 L HN 0.863 nan 8.230 nan 0.000 0.407 250 N N 4.446 122.960 118.700 -0.309 0.000 2.420 250 N HA 0.444 5.185 4.740 0.002 0.000 0.249 250 N C -1.577 173.799 175.510 -0.224 0.000 1.033 250 N CA 0.057 52.967 53.050 -0.235 0.000 0.944 250 N CB 1.385 39.780 38.487 -0.154 0.000 1.113 250 N HN 0.510 nan 8.380 nan 0.000 0.502 251 V N 2.278 122.053 119.914 -0.232 0.000 3.007 251 V HA 0.741 4.861 4.120 0.002 0.000 0.311 251 V C -0.620 175.394 176.094 -0.133 0.000 1.120 251 V CA -0.851 61.331 62.300 -0.195 0.000 0.980 251 V CB 1.789 33.455 31.823 -0.263 0.000 1.033 251 V HN 0.779 nan 8.190 nan 0.000 0.429 252 A N 3.864 126.628 122.820 -0.092 0.000 2.477 252 A HA 0.641 4.962 4.320 0.002 0.000 0.246 252 A C 1.413 178.970 177.584 -0.046 0.000 1.078 252 A CA 0.524 52.526 52.037 -0.058 0.000 0.770 252 A CB 0.747 19.723 19.000 -0.040 0.000 1.011 252 A HN 1.924 nan 8.150 nan 0.000 0.494 253 A N 2.857 125.661 122.820 -0.026 0.000 1.883 253 A HA 0.091 4.412 4.320 0.002 0.000 0.217 253 A C 1.884 179.472 177.584 0.006 0.000 1.186 253 A CA 1.798 53.836 52.037 0.000 0.000 0.624 253 A CB -1.014 17.993 19.000 0.011 0.000 0.822 253 A HN 1.589 nan 8.150 nan 0.000 0.444 254 G N -1.683 107.117 108.800 -0.000 0.000 3.375 254 G HA2 0.402 4.363 3.960 0.002 0.000 0.247 254 G HA3 0.402 4.363 3.960 0.002 0.000 0.247 254 G C 0.377 175.280 174.900 0.004 0.000 1.343 254 G CA 1.148 46.249 45.100 0.003 0.000 1.368 254 G HN 0.936 nan 8.290 nan 0.000 0.549 255 E N -1.439 118.764 120.200 0.005 0.000 2.749 255 E HA 0.507 4.858 4.350 0.002 0.000 0.157 255 E C 0.999 177.610 176.600 0.019 0.000 0.887 255 E CA 0.454 56.860 56.400 0.009 0.000 1.369 255 E CB -0.553 29.144 29.700 -0.006 0.000 1.005 255 E HN 0.591 nan 8.360 nan 0.000 0.469 256 A N 0.320 123.163 122.820 0.038 0.000 2.261 256 A HA 0.679 5.000 4.320 0.002 0.000 0.208 256 A C 1.565 179.242 177.584 0.155 0.000 1.223 256 A CA 0.737 52.825 52.037 0.084 0.000 0.833 256 A CB -0.583 18.510 19.000 0.155 0.000 0.830 256 A HN 1.320 nan 8.150 nan 0.000 0.483 257 A N -1.046 121.844 122.820 0.117 0.000 2.450 257 A HA 0.482 4.803 4.320 0.002 0.000 0.255 257 A C 1.598 179.290 177.584 0.180 0.000 1.096 257 A CA 0.402 52.526 52.037 0.144 0.000 0.778 257 A CB -0.469 18.592 19.000 0.102 0.000 1.031 257 A HN 1.858 nan 8.150 nan 0.000 0.494 258 G N 1.365 110.312 108.800 0.245 0.000 2.189 258 G HA2 -0.223 3.738 3.960 0.002 0.000 0.267 258 G HA3 -0.223 3.738 3.960 0.002 0.000 0.267 258 G C 0.245 175.351 174.900 0.343 0.000 0.975 258 G CA 0.415 45.694 45.100 0.299 0.000 0.644 258 G HN 0.790 nan 8.290 nan 0.000 0.537 259 L N 1.862 123.280 121.223 0.325 0.000 2.462 259 L HA 0.286 4.627 4.340 0.002 0.000 0.272 259 L C 0.519 177.613 176.870 0.373 0.000 1.166 259 L CA 0.052 55.091 54.840 0.331 0.000 0.880 259 L CB 0.255 42.485 42.059 0.285 0.000 1.142 259 L HN 0.593 nan 8.230 nan 0.000 0.473 260 N N 2.981 121.800 118.700 0.197 0.000 2.284 260 N HA 0.194 4.935 4.740 0.002 0.000 0.289 260 N C -1.382 173.943 175.510 -0.309 0.000 1.179 260 N CA -0.754 52.219 53.050 -0.128 0.000 0.774 260 N CB 1.928 39.976 38.487 -0.733 0.000 1.548 260 N HN 0.423 nan 8.380 nan 0.000 0.473 261 c N 1.306 119.479 118.600 -0.712 0.000 2.369 261 c HA 0.550 5.121 4.570 0.002 0.000 0.358 261 c C 0.398 174.156 174.090 -0.553 0.000 1.274 261 c CA -0.444 55.270 56.329 -1.025 0.000 1.935 261 c CB -0.483 41.236 42.510 -1.319 0.000 2.431 261 c HN 0.857 nan 8.230 nan 0.000 0.545 262 R N 4.736 124.968 120.500 -0.447 0.000 2.439 262 R HA 0.704 5.045 4.340 0.002 0.000 0.310 262 R C -1.744 174.403 176.300 -0.254 0.000 0.955 262 R CA -0.402 55.526 56.100 -0.286 0.000 0.853 262 R CB 1.324 31.497 30.300 -0.211 0.000 1.171 262 R HN 0.645 nan 8.270 nan 0.000 0.449 263 V N 5.126 124.917 119.914 -0.205 0.000 2.384 263 V HA 0.378 4.499 4.120 0.002 0.000 0.287 263 V C -0.393 175.627 176.094 -0.123 0.000 1.020 263 V CA -0.739 61.447 62.300 -0.190 0.000 0.850 263 V CB 1.542 33.250 31.823 -0.193 0.000 0.987 263 V HN 0.733 nan 8.190 nan 0.000 0.436 264 K N 4.290 124.621 120.400 -0.115 0.000 2.206 264 K HA 0.625 4.946 4.320 0.002 0.000 0.264 264 K C -0.819 175.768 176.600 -0.022 0.000 0.967 264 K CA -0.672 55.576 56.287 -0.065 0.000 0.844 264 K CB 1.588 34.043 32.500 -0.075 0.000 1.099 264 K HN 0.795 nan 8.250 nan 0.000 0.441 265 H N 0.515 119.521 119.070 -0.107 0.000 3.079 265 H HA 0.016 4.573 4.556 0.001 0.000 0.356 265 H C 0.545 175.853 175.328 -0.034 0.000 1.221 265 H CA -0.171 55.821 56.048 -0.092 0.000 1.185 265 H CB 2.036 31.737 29.762 -0.101 0.000 1.882 265 H HN 0.685 nan 8.280 nan 0.000 0.543 266 S N 1.822 117.176 115.700 -0.577 0.000 2.402 266 S HA -0.228 4.243 4.470 0.002 0.000 0.233 266 S C 1.853 176.370 174.600 -0.139 0.000 1.030 266 S CA 1.712 59.709 58.200 -0.340 0.000 1.003 266 S CB -0.525 62.452 63.200 -0.371 0.000 0.813 266 S HN 0.581 nan 8.310 nan 0.000 0.477 267 S N 1.403 117.102 115.700 -0.002 0.000 2.507 267 S HA 0.180 4.651 4.470 0.002 0.000 0.235 267 S C 1.506 176.195 174.600 0.148 0.000 0.988 267 S CA 0.582 58.899 58.200 0.195 0.000 0.944 267 S CB -0.659 62.778 63.200 0.394 0.000 0.762 267 S HN 0.597 nan 8.310 nan 0.000 0.526 268 L N 0.500 121.794 121.223 0.118 0.000 2.616 268 L HA 0.365 4.706 4.340 0.002 0.000 0.229 268 L C 1.814 178.710 176.870 0.043 0.000 1.110 268 L CA 0.142 55.032 54.840 0.084 0.000 0.884 268 L CB -0.841 41.267 42.059 0.080 0.000 1.115 268 L HN 0.552 nan 8.230 nan 0.000 0.481 269 G N 1.377 110.191 108.800 0.024 0.000 2.583 269 G HA2 -0.496 3.465 3.960 0.002 0.000 0.292 269 G HA3 -0.496 3.465 3.960 0.002 0.000 0.292 269 G C 0.493 175.394 174.900 0.002 0.000 1.203 269 G CA 0.479 45.585 45.100 0.009 0.000 0.987 269 G HN 0.323 nan 8.290 nan 0.000 0.554 270 D N 0.288 120.691 120.400 0.004 0.000 2.328 270 D HA 0.435 5.076 4.640 0.002 0.000 0.221 270 D C 1.111 177.413 176.300 0.003 0.000 1.072 270 D CA 1.454 55.454 54.000 0.000 0.000 0.850 270 D CB 0.017 40.817 40.800 0.001 0.000 0.922 270 D HN 0.448 nan 8.370 nan 0.000 0.516 271 Q N 1.788 121.594 119.800 0.010 0.000 2.571 271 Q HA 0.224 4.565 4.340 0.002 0.000 0.243 271 Q C -1.175 174.831 176.000 0.010 0.000 1.055 271 Q CA -0.385 55.425 55.803 0.013 0.000 0.815 271 Q CB 1.002 29.753 28.738 0.021 0.000 1.151 271 Q HN 0.470 nan 8.270 nan 0.000 0.519 272 D N 1.391 121.788 120.400 -0.005 0.000 2.368 272 D HA 0.136 4.777 4.640 0.002 0.000 0.240 272 D C 0.581 176.870 176.300 -0.018 0.000 1.169 272 D CA 0.078 54.066 54.000 -0.020 0.000 0.906 272 D CB 1.343 42.116 40.800 -0.045 0.000 1.187 272 D HN 0.361 nan 8.370 nan 0.000 0.435 273 I N 1.385 121.935 120.570 -0.033 0.000 2.416 273 I HA 0.147 4.318 4.170 0.002 0.000 0.288 273 I C 0.221 176.288 176.117 -0.084 0.000 1.051 273 I CA -0.016 61.261 61.300 -0.037 0.000 1.375 273 I CB 0.356 38.335 38.000 -0.036 0.000 1.407 273 I HN 0.021 nan 8.210 nan 0.000 0.516 274 I N 7.524 128.054 120.570 -0.067 0.000 2.436 274 I HA 0.319 4.490 4.170 0.002 0.000 0.289 274 I C -1.119 174.936 176.117 -0.104 0.000 1.010 274 I CA -0.683 60.534 61.300 -0.139 0.000 1.098 274 I CB 1.714 39.643 38.000 -0.118 0.000 1.266 274 I HN 0.276 nan 8.210 nan 0.000 0.434 275 L N 7.475 128.586 121.223 -0.187 0.000 2.342 275 L HA 0.434 4.774 4.340 0.002 0.000 0.276 275 L C -0.705 176.131 176.870 -0.056 0.000 0.997 275 L CA -0.394 54.419 54.840 -0.045 0.000 0.838 275 L CB 0.566 42.615 42.059 -0.018 0.000 1.224 275 L HN 0.311 nan 8.230 nan 0.000 0.416 276 Y N 1.692 122.075 120.300 0.137 0.000 2.304 276 Y HA 0.260 4.810 4.550 0.001 0.000 0.327 276 Y C 0.004 176.107 175.900 0.337 0.000 1.209 276 Y CA -0.002 58.230 58.100 0.220 0.000 1.299 276 Y CB 1.169 39.722 38.460 0.156 0.000 1.249 276 Y HN 0.561 nan 8.280 nan 0.000 0.519 277 W N 5.004 126.530 121.300 0.378 0.000 2.475 277 W HA 0.323 4.984 4.660 0.002 0.000 0.317 277 W C -1.241 175.453 176.519 0.292 0.000 1.046 277 W CA -0.621 56.911 57.345 0.312 0.000 1.215 277 W CB 1.318 30.961 29.460 0.304 0.000 1.335 277 W HN 0.750 nan 8.180 nan 0.000 0.471 278 H N 0.000 118.879 119.070 -0.318 0.000 2.539 278 H HA 0.000 4.557 4.556 0.002 0.000 0.296 278 H CA 0.000 55.919 56.048 -0.215 0.000 1.023 278 H CB 0.000 29.684 29.762 -0.129 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496