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 2vq1_1_F DATA FIRST_RESID 1 DATA SEQUENCE QITLEESGPG ILQPSQTLSL TcSFSGFSLS SSAMGWIRQP SGKGLEWLAH DATA SEQUENCE IWWNDDKYYN PALKSRLTVS KDSSDNQVFL KVVTADTATY YcARIPGFGF DATA SEQUENCE DYWGQGTTLT VSSATTTAPS VYPLVPXXXX XXXSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.964 176.000 -0.060 0.000 1.003 1 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 1 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 2 I N 2.992 123.459 120.570 -0.171 0.000 2.363 2 I HA 0.227 4.348 4.170 -0.081 0.000 0.292 2 I C -0.129 175.911 176.117 -0.129 0.000 1.075 2 I CA 0.859 62.055 61.300 -0.173 0.000 1.333 2 I CB 0.475 38.129 38.000 -0.576 0.000 1.415 2 I HN 0.012 nan 8.210 nan 0.000 0.502 3 T N 7.286 121.870 114.554 0.051 0.000 2.861 3 T HA 0.751 5.053 4.350 -0.081 0.000 0.287 3 T C -0.351 174.445 174.700 0.160 0.000 1.003 3 T CA -0.617 61.525 62.100 0.070 0.000 0.977 3 T CB 2.322 71.213 68.868 0.037 0.000 0.996 3 T HN 0.184 nan 8.240 nan 0.000 0.448 4 L N 2.249 123.562 121.223 0.149 0.000 2.408 4 L HA 0.579 4.871 4.340 -0.081 0.000 0.268 4 L C -0.259 176.680 176.870 0.116 0.000 0.986 4 L CA -0.513 54.422 54.840 0.160 0.000 0.820 4 L CB 2.192 44.336 42.059 0.141 0.000 1.303 4 L HN 0.644 nan 8.230 nan 0.000 0.411 5 E N 1.905 122.162 120.200 0.095 0.000 2.265 5 E HA 0.398 4.699 4.350 -0.081 0.000 0.262 5 E C -1.319 175.335 176.600 0.090 0.000 0.889 5 E CA -0.750 55.699 56.400 0.081 0.000 0.789 5 E CB 1.958 31.690 29.700 0.053 0.000 1.221 5 E HN 0.452 nan 8.360 nan 0.000 0.414 6 E N 1.224 121.494 120.200 0.116 0.000 2.301 6 E HA 0.327 4.629 4.350 -0.081 0.000 0.275 6 E C -0.663 176.016 176.600 0.131 0.000 1.030 6 E CA -0.370 56.137 56.400 0.178 0.000 0.852 6 E CB 1.201 31.045 29.700 0.240 0.000 1.060 6 E HN 0.373 nan 8.360 nan 0.000 0.401 7 S N 0.576 116.360 115.700 0.141 0.000 2.526 7 S HA 0.924 5.346 4.470 -0.081 0.000 0.293 7 S C -0.060 174.574 174.600 0.057 0.000 1.092 7 S CA -0.618 57.629 58.200 0.078 0.000 0.980 7 S CB 2.029 65.265 63.200 0.061 0.000 1.048 7 S HN 0.614 nan 8.310 nan 0.000 0.483 8 G N 0.660 109.463 108.800 0.006 0.000 2.600 8 G HA2 0.660 4.571 3.960 -0.081 0.000 0.293 8 G HA3 0.660 4.571 3.960 -0.081 0.000 0.293 8 G C -2.567 172.303 174.900 -0.051 0.000 1.408 8 G CA -1.051 44.024 45.100 -0.041 0.000 0.782 8 G HN 0.538 nan 8.290 nan 0.000 0.482 9 P HA 0.151 nan 4.420 nan 0.000 0.240 9 P C 1.484 178.743 177.300 -0.069 0.000 1.190 9 P CA 1.461 64.525 63.100 -0.061 0.000 0.781 9 P CB 0.582 32.246 31.700 -0.060 0.000 0.931 10 G N 0.736 109.489 108.800 -0.078 0.000 2.550 10 G HA2 -0.297 3.615 3.960 -0.081 0.000 0.233 10 G HA3 -0.297 3.615 3.960 -0.081 0.000 0.233 10 G C 0.074 174.922 174.900 -0.087 0.000 1.170 10 G CA 0.292 45.334 45.100 -0.096 0.000 0.693 10 G HN 0.544 nan 8.290 nan 0.000 0.512 11 I N 0.293 120.827 120.570 -0.060 0.000 2.802 11 I HA 0.741 4.863 4.170 -0.081 0.000 0.298 11 I C -1.056 175.057 176.117 -0.008 0.000 1.176 11 I CA -1.156 60.129 61.300 -0.026 0.000 1.025 11 I CB 1.772 39.774 38.000 0.004 0.000 1.243 11 I HN 0.197 nan 8.210 nan 0.000 0.424 12 L N 5.526 126.755 121.223 0.011 0.000 2.424 12 L HA 0.449 4.741 4.340 -0.081 0.000 0.258 12 L C -0.984 175.904 176.870 0.031 0.000 0.995 12 L CA -0.741 54.103 54.840 0.007 0.000 0.821 12 L CB 2.565 44.611 42.059 -0.022 0.000 1.383 12 L HN 0.586 nan 8.230 nan 0.000 0.410 13 Q N 1.892 121.706 119.800 0.024 0.000 2.306 13 Q HA 0.294 4.586 4.340 -0.081 0.000 0.241 13 Q C -2.301 173.709 176.000 0.017 0.000 0.948 13 Q CA -1.683 54.137 55.803 0.028 0.000 0.886 13 Q CB 0.639 29.390 28.738 0.020 0.000 1.227 13 Q HN 0.256 nan 8.270 nan 0.000 0.457 14 P HA -0.092 nan 4.420 nan 0.000 0.265 14 P C -0.351 176.950 177.300 0.002 0.000 1.187 14 P CA 0.760 63.868 63.100 0.013 0.000 0.766 14 P CB 0.647 32.356 31.700 0.015 0.000 0.820 15 S N -1.191 114.507 115.700 -0.004 0.000 2.596 15 S HA -0.174 4.248 4.470 -0.081 0.000 0.260 15 S C 0.408 174.997 174.600 -0.019 0.000 1.282 15 S CA 0.776 58.969 58.200 -0.011 0.000 1.357 15 S CB -1.471 61.723 63.200 -0.009 0.000 1.674 15 S HN 0.647 nan 8.310 nan 0.000 0.641 16 Q N 0.898 120.686 119.800 -0.020 0.000 2.317 16 Q HA 0.398 4.689 4.340 -0.081 0.000 0.229 16 Q C -0.051 175.922 176.000 -0.045 0.000 0.984 16 Q CA 0.154 55.939 55.803 -0.030 0.000 0.911 16 Q CB 0.530 29.253 28.738 -0.026 0.000 1.217 16 Q HN 0.269 nan 8.270 nan 0.000 0.501 17 T N 2.019 116.541 114.554 -0.054 0.000 2.743 17 T HA 0.252 4.554 4.350 -0.081 0.000 0.293 17 T C -0.467 174.176 174.700 -0.094 0.000 0.945 17 T CA -0.537 61.520 62.100 -0.073 0.000 1.030 17 T CB 0.264 69.089 68.868 -0.071 0.000 0.912 17 T HN 0.240 nan 8.240 nan 0.000 0.483 18 L N 4.067 125.215 121.223 -0.125 0.000 2.319 18 L HA 0.420 4.712 4.340 -0.081 0.000 0.280 18 L C -0.131 176.623 176.870 -0.193 0.000 1.099 18 L CA 0.433 55.166 54.840 -0.178 0.000 0.828 18 L CB 0.621 42.526 42.059 -0.256 0.000 1.150 18 L HN 0.516 nan 8.230 nan 0.000 0.442 19 S N 6.443 122.040 115.700 -0.172 0.000 2.640 19 S HA 0.626 5.048 4.470 -0.081 0.000 0.320 19 S C -0.536 173.977 174.600 -0.145 0.000 1.097 19 S CA -0.520 57.592 58.200 -0.146 0.000 1.092 19 S CB 0.659 63.802 63.200 -0.095 0.000 0.988 19 S HN 0.518 nan 8.310 nan 0.000 0.470 20 L N 2.637 123.732 121.223 -0.213 0.000 2.325 20 L HA 0.645 4.937 4.340 -0.081 0.000 0.278 20 L C 0.016 176.935 176.870 0.080 0.000 1.023 20 L CA -0.520 54.206 54.840 -0.190 0.000 0.811 20 L CB 1.949 43.655 42.059 -0.588 0.000 1.249 20 L HN 0.439 nan 8.230 nan 0.000 0.431 21 T N 0.644 115.353 114.554 0.259 0.000 2.841 21 T HA 0.265 4.567 4.350 -0.081 0.000 0.283 21 T C -1.028 173.895 174.700 0.371 0.000 1.000 21 T CA -0.369 61.934 62.100 0.339 0.000 0.977 21 T CB 1.603 70.641 68.868 0.282 0.000 0.979 21 T HN 0.608 nan 8.240 nan 0.000 0.446 22 c N 3.730 122.493 118.600 0.272 0.000 2.281 22 c HA 0.690 5.212 4.570 -0.081 0.000 0.323 22 c C 0.167 174.282 174.090 0.042 0.000 1.270 22 c CA -0.371 56.027 56.329 0.115 0.000 1.559 22 c CB -1.064 41.371 42.510 -0.125 0.000 2.239 22 c HN 0.895 nan 8.230 nan 0.000 0.488 23 S N 5.630 121.335 115.700 0.009 0.000 2.462 23 S HA 0.821 5.243 4.470 -0.081 0.000 0.294 23 S C -0.685 173.880 174.600 -0.058 0.000 1.144 23 S CA -0.367 57.748 58.200 -0.142 0.000 1.088 23 S CB 0.679 63.810 63.200 -0.115 0.000 1.009 23 S HN 0.726 nan 8.310 nan 0.000 0.484 24 F N -0.590 119.253 119.950 -0.178 0.000 2.613 24 F HA 0.901 5.381 4.527 -0.078 0.000 0.314 24 F C -0.266 175.348 175.800 -0.309 0.000 1.075 24 F CA -0.910 56.953 58.000 -0.228 0.000 0.945 24 F CB 1.154 39.970 39.000 -0.308 0.000 1.310 24 F HN 0.367 nan 8.300 nan 0.000 0.467 25 S N -0.552 115.131 115.700 -0.029 0.000 2.632 25 S HA 0.735 5.157 4.470 -0.081 0.000 0.289 25 S C 0.388 175.004 174.600 0.027 0.000 1.115 25 S CA -0.226 57.929 58.200 -0.075 0.000 0.889 25 S CB 1.443 64.614 63.200 -0.048 0.000 1.116 25 S HN 1.827 nan 8.310 nan 0.000 0.486 26 G N 0.526 109.345 108.800 0.032 0.000 2.258 26 G HA2 -0.184 3.728 3.960 -0.081 0.000 0.233 26 G HA3 -0.184 3.728 3.960 -0.081 0.000 0.233 26 G C -0.187 174.843 174.900 0.217 0.000 1.006 26 G CA 0.515 45.684 45.100 0.115 0.000 0.620 26 G HN 1.225 nan 8.290 nan 0.000 0.511 27 F N 0.202 120.189 119.950 0.062 0.000 2.613 27 F HA 0.897 5.381 4.527 -0.073 0.000 0.310 27 F C -0.385 175.510 175.800 0.158 0.000 1.085 27 F CA -1.140 56.895 58.000 0.059 0.000 0.945 27 F CB 1.497 40.487 39.000 -0.016 0.000 1.298 27 F HN 0.304 nan 8.300 nan 0.000 0.455 28 S N 1.646 117.446 115.700 0.165 0.000 2.578 28 S HA 0.569 4.991 4.470 -0.081 0.000 0.301 28 S C 0.094 174.839 174.600 0.242 0.000 1.091 28 S CA -0.822 57.473 58.200 0.157 0.000 1.032 28 S CB 1.375 64.642 63.200 0.113 0.000 1.064 28 S HN 0.878 nan 8.310 nan 0.000 0.508 29 L N 2.998 124.378 121.223 0.263 0.000 2.612 29 L HA 0.152 4.444 4.340 -0.081 0.000 0.230 29 L C 1.475 178.519 176.870 0.289 0.000 1.140 29 L CA 0.145 55.142 54.840 0.262 0.000 0.896 29 L CB -0.078 42.133 42.059 0.254 0.000 1.065 29 L HN 0.606 nan 8.230 nan 0.000 0.447 30 S N -0.913 114.920 115.700 0.223 0.000 2.527 30 S HA 0.019 4.440 4.470 -0.081 0.000 0.222 30 S C 0.957 175.654 174.600 0.162 0.000 0.985 30 S CA -0.051 58.281 58.200 0.219 0.000 0.921 30 S CB 0.133 63.424 63.200 0.151 0.000 0.772 30 S HN 0.348 nan 8.310 nan 0.000 0.529 31 S N 2.520 118.274 115.700 0.090 0.000 2.488 31 S HA 0.176 4.598 4.470 -0.081 0.000 0.278 31 S C 0.229 174.627 174.600 -0.337 0.000 1.259 31 S CA -0.391 57.774 58.200 -0.059 0.000 1.061 31 S CB 0.937 64.125 63.200 -0.020 0.000 0.910 31 S HN 0.298 nan 8.310 nan 0.000 0.491 32 S N 2.773 118.081 115.700 -0.654 0.000 2.953 32 S HA 0.160 4.582 4.470 -0.081 0.000 0.348 32 S C 1.248 175.219 174.600 -1.049 0.000 1.215 32 S CA 0.701 58.089 58.200 -1.354 0.000 1.019 32 S CB -0.703 62.083 63.200 -0.690 0.000 0.726 32 S HN 1.954 nan 8.310 nan 0.000 0.503 33 A N 3.761 125.681 122.820 -1.500 0.000 3.469 33 A HA -0.105 4.167 4.320 -0.081 0.000 0.244 33 A C 0.324 177.942 177.584 0.056 0.000 1.181 33 A CA 0.863 52.619 52.037 -0.467 0.000 1.418 33 A CB -1.853 16.983 19.000 -0.273 0.000 1.060 33 A HN 0.639 nan 8.150 nan 0.000 0.897 34 M N -0.609 119.045 119.600 0.091 0.000 2.598 34 M HA 0.708 5.140 4.480 -0.081 0.000 0.317 34 M C 0.606 176.949 176.300 0.072 0.000 1.201 34 M CA 0.396 55.728 55.300 0.053 0.000 0.971 34 M CB 1.235 33.857 32.600 0.037 0.000 1.657 34 M HN 1.273 nan 8.290 nan 0.000 0.470 35 G N 0.441 109.062 108.800 -0.297 0.000 2.466 35 G HA2 0.547 4.458 3.960 -0.081 0.000 0.291 35 G HA3 0.547 4.458 3.960 -0.081 0.000 0.291 35 G C -2.786 171.952 174.900 -0.269 0.000 1.460 35 G CA -0.800 44.266 45.100 -0.056 0.000 0.791 35 G HN 0.639 nan 8.290 nan 0.000 0.505 36 W N -0.137 121.231 121.300 0.113 0.000 2.656 36 W HA 0.734 5.353 4.660 -0.068 0.000 0.327 36 W C -0.583 175.962 176.519 0.043 0.000 1.041 36 W CA -0.638 56.741 57.345 0.057 0.000 1.229 36 W CB 2.157 31.652 29.460 0.059 0.000 1.397 36 W HN 0.362 nan 8.180 nan 0.000 0.479 37 I N 3.409 124.152 120.570 0.287 0.000 2.647 37 I HA 0.555 4.677 4.170 -0.081 0.000 0.295 37 I C -0.202 176.079 176.117 0.274 0.000 1.078 37 I CA -1.256 60.172 61.300 0.213 0.000 1.048 37 I CB 1.929 39.938 38.000 0.015 0.000 1.239 37 I HN 0.403 nan 8.210 nan 0.000 0.421 38 R N 3.673 124.238 120.500 0.108 0.000 2.854 38 R HA 0.790 5.081 4.340 -0.081 0.000 0.271 38 R C -1.235 175.055 176.300 -0.018 0.000 0.994 38 R CA -0.903 55.107 56.100 -0.149 0.000 0.945 38 R CB 2.083 31.967 30.300 -0.693 0.000 1.194 38 R HN 0.683 nan 8.270 nan 0.000 0.476 39 Q N 1.871 121.632 119.800 -0.064 0.000 2.483 39 Q HA 0.355 4.647 4.340 -0.081 0.000 0.245 39 Q C -2.618 173.361 176.000 -0.034 0.000 0.902 39 Q CA -2.090 53.726 55.803 0.021 0.000 0.767 39 Q CB 2.478 31.311 28.738 0.157 0.000 1.341 39 Q HN 0.460 nan 8.270 nan 0.000 0.453 40 P HA -0.038 nan 4.420 nan 0.000 0.268 40 P C -0.570 176.738 177.300 0.012 0.000 1.204 40 P CA 0.152 63.245 63.100 -0.011 0.000 0.768 40 P CB 0.791 32.494 31.700 0.004 0.000 0.842 41 S N 2.428 118.139 115.700 0.018 0.000 2.544 41 S HA 0.280 4.702 4.470 -0.081 0.000 0.290 41 S C 1.359 175.977 174.600 0.031 0.000 1.276 41 S CA 0.298 58.514 58.200 0.027 0.000 1.075 41 S CB -0.878 62.341 63.200 0.032 0.000 0.849 41 S HN 0.998 nan 8.310 nan 0.000 0.494 42 G N 2.569 111.385 108.800 0.027 0.000 2.162 42 G HA2 -0.242 3.669 3.960 -0.081 0.000 0.260 42 G HA3 -0.242 3.669 3.960 -0.081 0.000 0.260 42 G C -0.008 174.905 174.900 0.022 0.000 0.976 42 G CA 0.660 45.774 45.100 0.024 0.000 0.655 42 G HN 0.832 nan 8.290 nan 0.000 0.533 43 K N -0.449 119.965 120.400 0.023 0.000 2.346 43 K HA 0.633 4.905 4.320 -0.081 0.000 0.238 43 K C 0.744 177.358 176.600 0.024 0.000 1.039 43 K CA -0.477 55.824 56.287 0.023 0.000 0.861 43 K CB 1.441 33.956 32.500 0.026 0.000 1.278 43 K HN 0.249 nan 8.250 nan 0.000 0.460 44 G N 0.667 109.485 108.800 0.029 0.000 2.503 44 G HA2 0.323 4.234 3.960 -0.081 0.000 0.257 44 G HA3 0.323 4.234 3.960 -0.081 0.000 0.257 44 G C -0.241 174.688 174.900 0.049 0.000 1.214 44 G CA -0.618 44.502 45.100 0.035 0.000 0.839 44 G HN 0.340 nan 8.290 nan 0.000 0.559 45 L N 0.390 121.647 121.223 0.056 0.000 2.456 45 L HA 0.252 4.544 4.340 -0.081 0.000 0.272 45 L C 0.702 177.650 176.870 0.129 0.000 1.189 45 L CA 0.282 55.177 54.840 0.092 0.000 0.846 45 L CB 0.848 42.963 42.059 0.093 0.000 1.111 45 L HN 0.553 nan 8.230 nan 0.000 0.475 46 E N 2.853 123.140 120.200 0.145 0.000 2.244 46 E HA 0.105 4.407 4.350 -0.081 0.000 0.260 46 E C -1.410 175.336 176.600 0.243 0.000 0.884 46 E CA -0.832 55.677 56.400 0.182 0.000 0.777 46 E CB 0.986 30.755 29.700 0.115 0.000 1.197 46 E HN 0.477 nan 8.360 nan 0.000 0.416 47 W N 6.577 127.966 121.300 0.149 0.000 2.210 47 W HA 0.132 4.740 4.660 -0.087 0.000 0.330 47 W C -0.507 176.145 176.519 0.221 0.000 1.334 47 W CA 0.107 57.572 57.345 0.201 0.000 1.227 47 W CB 0.529 30.149 29.460 0.266 0.000 1.178 47 W HN 0.671 nan 8.180 nan 0.000 0.560 48 L N 4.389 125.318 121.223 -0.490 0.000 2.453 48 L HA 0.563 4.855 4.340 -0.081 0.000 0.190 48 L C 0.898 177.222 176.870 -0.910 0.000 1.093 48 L CA 0.428 54.985 54.840 -0.471 0.000 0.834 48 L CB -0.643 41.386 42.059 -0.050 0.000 1.090 48 L HN 0.560 nan 8.230 nan 0.000 0.489 49 A N -1.134 121.235 122.820 -0.751 0.000 2.567 49 A HA 0.602 4.874 4.320 -0.081 0.000 0.291 49 A C -1.741 175.985 177.584 0.237 0.000 1.048 49 A CA -0.605 51.191 52.037 -0.401 0.000 0.661 49 A CB 0.939 19.777 19.000 -0.270 0.000 1.288 49 A HN 0.332 nan 8.150 nan 0.000 0.424 50 H N -0.498 118.682 119.070 0.184 0.000 3.037 50 H HA 0.783 5.294 4.556 -0.074 0.000 0.355 50 H C -1.868 173.486 175.328 0.043 0.000 1.263 50 H CA -0.775 55.343 56.048 0.117 0.000 1.129 50 H CB 1.474 31.268 29.762 0.053 0.000 1.861 50 H HN 0.890 nan 8.280 nan 0.000 0.546 51 I N 1.481 122.070 120.570 0.033 0.000 2.498 51 I HA 0.325 4.447 4.170 -0.081 0.000 0.290 51 I C -1.273 174.836 176.117 -0.013 0.000 1.032 51 I CA -0.685 60.643 61.300 0.046 0.000 1.073 51 I CB 1.595 39.648 38.000 0.089 0.000 1.251 51 I HN 0.517 nan 8.210 nan 0.000 0.426 52 W N 5.344 126.736 121.300 0.154 0.000 2.367 52 W HA 0.282 4.898 4.660 -0.074 0.000 0.369 52 W C 0.608 177.225 176.519 0.164 0.000 1.276 52 W CA -0.149 57.316 57.345 0.200 0.000 1.415 52 W CB 0.239 29.791 29.460 0.153 0.000 1.306 52 W HN 0.651 nan 8.180 nan 0.000 0.669 53 W N 1.595 123.107 121.300 0.353 0.000 2.560 53 W HA -0.147 4.464 4.660 -0.082 0.000 0.252 53 W C 0.879 177.509 176.519 0.185 0.000 1.242 53 W CA 1.319 58.795 57.345 0.219 0.000 1.242 53 W CB -0.406 29.170 29.460 0.194 0.000 1.136 53 W HN 0.283 nan 8.180 nan 0.000 0.625 54 N N -0.137 118.297 118.700 -0.443 0.000 2.116 54 N HA 0.039 4.731 4.740 -0.081 0.000 0.230 54 N C -0.355 174.990 175.510 -0.276 0.000 1.326 54 N CA 0.481 53.142 53.050 -0.648 0.000 0.867 54 N CB -0.511 37.187 38.487 -1.316 0.000 1.174 54 N HN 0.133 nan 8.380 nan 0.000 0.506 55 D N -0.569 119.777 120.400 -0.089 0.000 3.062 55 D HA -0.125 4.467 4.640 -0.081 0.000 0.216 55 D C -1.592 174.714 176.300 0.009 0.000 1.097 55 D CA 0.575 54.575 54.000 -0.001 0.000 0.858 55 D CB -1.193 39.601 40.800 -0.010 0.000 1.092 55 D HN 0.373 nan 8.370 nan 0.000 0.438 56 D N 0.516 120.953 120.400 0.062 0.000 2.375 56 D HA 0.502 5.093 4.640 -0.081 0.000 0.247 56 D C -0.277 176.076 176.300 0.088 0.000 1.061 56 D CA -0.186 53.818 54.000 0.006 0.000 0.834 56 D CB 1.000 41.817 40.800 0.029 0.000 1.247 56 D HN 0.018 nan 8.370 nan 0.000 0.489 57 K N 2.091 122.410 120.400 -0.135 0.000 2.345 57 K HA 0.454 4.726 4.320 -0.081 0.000 0.255 57 K C -1.212 175.138 176.600 -0.417 0.000 0.934 57 K CA -0.732 55.439 56.287 -0.193 0.000 0.801 57 K CB 1.818 34.237 32.500 -0.136 0.000 1.137 57 K HN 0.314 nan 8.250 nan 0.000 0.424 58 Y N 1.593 121.680 120.300 -0.355 0.000 2.376 58 Y HA 0.393 4.896 4.550 -0.077 0.000 0.340 58 Y C -0.829 174.928 175.900 -0.238 0.000 0.965 58 Y CA -0.677 57.330 58.100 -0.156 0.000 1.078 58 Y CB 1.294 39.645 38.460 -0.182 0.000 1.193 58 Y HN 0.440 nan 8.280 nan 0.000 0.452 59 Y N 0.922 121.360 120.300 0.230 0.000 2.499 59 Y HA 0.275 4.778 4.550 -0.078 0.000 0.347 59 Y C 0.064 175.899 175.900 -0.109 0.000 0.987 59 Y CA -1.505 56.552 58.100 -0.072 0.000 1.044 59 Y CB 1.425 39.863 38.460 -0.036 0.000 1.245 59 Y HN 0.528 nan 8.280 nan 0.000 0.461 60 N N 3.894 122.424 118.700 -0.283 0.000 2.438 60 N HA 0.064 4.756 4.740 -0.081 0.000 0.267 60 N C -2.051 173.527 175.510 0.113 0.000 1.222 60 N CA -1.314 51.717 53.050 -0.032 0.000 0.930 60 N CB 1.184 39.600 38.487 -0.117 0.000 1.083 60 N HN 0.341 nan 8.380 nan 0.000 0.476 61 P HA -0.051 nan 4.420 nan 0.000 0.222 61 P C 0.662 178.012 177.300 0.083 0.000 1.147 61 P CA 0.847 64.026 63.100 0.131 0.000 0.790 61 P CB 0.220 32.011 31.700 0.153 0.000 0.780 62 A N -1.179 121.696 122.820 0.091 0.000 2.014 62 A HA -0.046 4.226 4.320 -0.081 0.000 0.218 62 A C 1.928 179.535 177.584 0.039 0.000 1.163 62 A CA 1.263 53.340 52.037 0.066 0.000 0.652 62 A CB -1.137 17.912 19.000 0.081 0.000 0.808 62 A HN 0.195 nan 8.150 nan 0.000 0.449 63 L N -2.016 119.224 121.223 0.029 0.000 2.781 63 L HA 0.169 4.461 4.340 -0.081 0.000 0.245 63 L C 2.001 178.851 176.870 -0.033 0.000 1.118 63 L CA 0.208 55.049 54.840 0.003 0.000 0.918 63 L CB 0.040 42.103 42.059 0.007 0.000 1.246 63 L HN 0.293 nan 8.230 nan 0.000 0.526 64 K N 0.529 120.904 120.400 -0.041 0.000 2.089 64 K HA -0.280 3.992 4.320 -0.081 0.000 0.210 64 K C 2.243 178.716 176.600 -0.212 0.000 1.048 64 K CA 1.897 58.093 56.287 -0.152 0.000 0.926 64 K CB -0.088 32.339 32.500 -0.121 0.000 0.714 64 K HN 0.173 nan 8.250 nan 0.000 0.448 65 S N 0.197 115.823 115.700 -0.123 0.000 2.392 65 S HA -0.160 4.262 4.470 -0.081 0.000 0.232 65 S C 1.699 176.230 174.600 -0.113 0.000 1.041 65 S CA 1.469 59.604 58.200 -0.108 0.000 1.026 65 S CB -0.100 63.063 63.200 -0.062 0.000 0.845 65 S HN 0.410 nan 8.310 nan 0.000 0.465 66 R N -0.545 119.895 120.500 -0.099 0.000 2.334 66 R HA 0.335 4.626 4.340 -0.081 0.000 0.212 66 R C -0.102 176.141 176.300 -0.095 0.000 0.897 66 R CA -0.032 56.018 56.100 -0.083 0.000 1.056 66 R CB 0.244 30.512 30.300 -0.052 0.000 1.046 66 R HN 0.355 nan 8.270 nan 0.000 0.513 67 L N 0.947 122.095 121.223 -0.125 0.000 2.343 67 L HA 0.409 4.701 4.340 -0.081 0.000 0.275 67 L C -0.277 176.545 176.870 -0.081 0.000 1.056 67 L CA -0.350 54.448 54.840 -0.069 0.000 0.804 67 L CB 1.983 44.077 42.059 0.057 0.000 1.203 67 L HN -0.131 nan 8.230 nan 0.000 0.440 68 T N 1.648 116.237 114.554 0.059 0.000 3.031 68 T HA 0.427 4.729 4.350 -0.081 0.000 0.305 68 T C -0.492 174.331 174.700 0.206 0.000 0.985 68 T CA -0.561 61.627 62.100 0.148 0.000 1.008 68 T CB 1.759 70.648 68.868 0.034 0.000 1.005 68 T HN 0.375 nan 8.240 nan 0.000 0.444 69 V N 1.162 121.270 119.914 0.324 0.000 2.547 69 V HA 1.012 5.084 4.120 -0.081 0.000 0.299 69 V C -0.059 176.172 176.094 0.228 0.000 1.040 69 V CA -0.745 61.686 62.300 0.219 0.000 0.913 69 V CB 1.344 33.240 31.823 0.122 0.000 0.992 69 V HN 1.031 nan 8.190 nan 0.000 0.449 70 S N 2.485 118.357 115.700 0.285 0.000 2.638 70 S HA 0.793 5.215 4.470 -0.081 0.000 0.274 70 S C -1.068 173.740 174.600 0.347 0.000 1.157 70 S CA -1.030 57.345 58.200 0.292 0.000 0.826 70 S CB 2.219 65.588 63.200 0.282 0.000 1.139 70 S HN 1.270 nan 8.310 nan 0.000 0.474 71 K N 0.171 120.749 120.400 0.297 0.000 2.426 71 K HA 0.617 4.888 4.320 -0.081 0.000 0.251 71 K C -2.067 174.710 176.600 0.294 0.000 0.941 71 K CA -0.627 55.814 56.287 0.256 0.000 0.808 71 K CB 2.179 34.795 32.500 0.193 0.000 1.265 71 K HN 0.548 nan 8.250 nan 0.000 0.432 72 D N 1.139 121.715 120.400 0.292 0.000 2.469 72 D HA 0.231 4.822 4.640 -0.081 0.000 0.251 72 D C -0.388 175.980 176.300 0.113 0.000 1.173 72 D CA 0.080 54.217 54.000 0.229 0.000 0.882 72 D CB 1.346 42.339 40.800 0.321 0.000 1.129 72 D HN 0.753 nan 8.370 nan 0.000 0.549 73 S N 1.571 117.333 115.700 0.103 0.000 1.975 73 S HA -0.196 4.226 4.470 -0.081 0.000 0.250 73 S C 0.791 175.430 174.600 0.066 0.000 1.199 73 S CA 1.481 59.742 58.200 0.102 0.000 1.263 73 S CB -1.063 62.207 63.200 0.117 0.000 1.561 73 S HN 0.622 nan 8.310 nan 0.000 0.589 74 S N -1.202 114.518 115.700 0.033 0.000 1.962 74 S HA 0.117 4.539 4.470 -0.081 0.000 0.193 74 S C -0.023 174.553 174.600 -0.039 0.000 0.756 74 S CA 0.177 58.382 58.200 0.009 0.000 1.439 74 S CB -0.220 62.994 63.200 0.023 0.000 0.887 74 S HN 0.271 nan 8.310 nan 0.000 0.347 75 D N 1.968 122.331 120.400 -0.062 0.000 2.395 75 D HA 0.334 4.926 4.640 -0.081 0.000 0.213 75 D C -0.402 175.740 176.300 -0.264 0.000 1.110 75 D CA -0.089 53.844 54.000 -0.112 0.000 0.835 75 D CB -0.246 40.526 40.800 -0.047 0.000 0.965 75 D HN 0.282 nan 8.370 nan 0.000 0.505 76 N N 1.701 120.201 118.700 -0.334 0.000 2.696 76 N HA -0.199 4.493 4.740 -0.081 0.000 0.256 76 N C -0.817 173.956 175.510 -1.228 0.000 1.031 76 N CA 0.691 53.261 53.050 -0.801 0.000 0.730 76 N CB -0.954 37.012 38.487 -0.868 0.000 0.894 76 N HN 0.428 nan 8.380 nan 0.000 0.544 77 Q N -0.908 118.528 119.800 -0.607 0.000 2.389 77 Q HA 0.719 5.011 4.340 -0.081 0.000 0.277 77 Q C -0.855 174.929 176.000 -0.360 0.000 1.082 77 Q CA -0.844 54.654 55.803 -0.508 0.000 0.810 77 Q CB 2.790 31.242 28.738 -0.476 0.000 1.374 77 Q HN 0.055 nan 8.270 nan 0.000 0.422 78 V N 2.213 121.943 119.914 -0.308 0.000 2.769 78 V HA 0.616 4.688 4.120 -0.081 0.000 0.312 78 V C -1.242 174.675 176.094 -0.296 0.000 1.061 78 V CA -0.589 61.589 62.300 -0.203 0.000 0.931 78 V CB 1.489 33.377 31.823 0.109 0.000 1.010 78 V HN 0.568 nan 8.190 nan 0.000 0.433 79 F N 3.783 123.966 119.950 0.389 0.000 2.563 79 F HA 0.785 5.267 4.527 -0.076 0.000 0.316 79 F C -0.475 175.390 175.800 0.109 0.000 1.076 79 F CA -0.903 57.249 58.000 0.252 0.000 0.921 79 F CB 1.861 40.925 39.000 0.107 0.000 1.209 79 F HN 0.264 nan 8.300 nan 0.000 0.462 80 L N 3.522 124.671 121.223 -0.123 0.000 2.409 80 L HA 0.580 4.872 4.340 -0.081 0.000 0.272 80 L C -1.199 175.485 176.870 -0.309 0.000 0.980 80 L CA -0.523 54.043 54.840 -0.456 0.000 0.826 80 L CB 1.299 42.540 42.059 -1.363 0.000 1.268 80 L HN 0.426 nan 8.230 nan 0.000 0.407 81 K N 4.322 124.618 120.400 -0.173 0.000 2.166 81 K HA 0.902 5.174 4.320 -0.081 0.000 0.245 81 K C -1.103 175.404 176.600 -0.155 0.000 0.967 81 K CA -0.705 55.490 56.287 -0.154 0.000 0.863 81 K CB 2.599 35.043 32.500 -0.092 0.000 1.107 81 K HN 0.542 nan 8.250 nan 0.000 0.436 82 V N -2.318 117.582 119.914 -0.023 0.000 3.108 82 V HA 0.563 4.635 4.120 -0.081 0.000 0.287 82 V C -0.684 175.413 176.094 0.005 0.000 1.436 82 V CA -1.164 61.130 62.300 -0.011 0.000 1.001 82 V CB 1.345 33.157 31.823 -0.018 0.000 1.141 82 V HN 0.558 nan 8.190 nan 0.000 0.443 83 V N -0.601 119.324 119.914 0.019 0.000 3.113 83 V HA 0.661 4.732 4.120 -0.081 0.000 0.316 83 V C 1.347 177.465 176.094 0.040 0.000 1.125 83 V CA 0.324 62.639 62.300 0.025 0.000 1.026 83 V CB 1.087 32.923 31.823 0.023 0.000 1.080 83 V HN 1.014 nan 8.190 nan 0.000 0.444 84 T N 1.451 116.029 114.554 0.041 0.000 2.685 84 T HA -0.212 4.090 4.350 -0.081 0.000 0.268 84 T C 1.797 176.531 174.700 0.057 0.000 1.034 84 T CA 2.486 64.618 62.100 0.052 0.000 1.149 84 T CB -0.495 68.400 68.868 0.045 0.000 0.860 84 T HN 1.200 nan 8.240 nan 0.000 0.449 85 A N 1.425 124.274 122.820 0.050 0.000 2.216 85 A HA -0.066 4.206 4.320 -0.081 0.000 0.214 85 A C 1.720 179.342 177.584 0.063 0.000 1.160 85 A CA 1.026 53.094 52.037 0.050 0.000 0.725 85 A CB -0.283 18.742 19.000 0.042 0.000 0.784 85 A HN 0.355 nan 8.150 nan 0.000 0.472 86 D N -0.146 120.304 120.400 0.082 0.000 2.340 86 D HA 0.017 4.609 4.640 -0.081 0.000 0.220 86 D C 0.051 176.459 176.300 0.180 0.000 1.039 86 D CA 0.465 54.548 54.000 0.138 0.000 0.866 86 D CB -0.179 40.698 40.800 0.128 0.000 0.913 86 D HN 0.202 nan 8.370 nan 0.000 0.523 87 T N 1.550 116.174 114.554 0.116 0.000 2.829 87 T HA 0.425 4.727 4.350 -0.081 0.000 0.293 87 T C 0.254 174.993 174.700 0.065 0.000 0.970 87 T CA 0.062 62.226 62.100 0.106 0.000 1.168 87 T CB 0.732 69.651 68.868 0.085 0.000 0.911 87 T HN 0.157 nan 8.240 nan 0.000 0.535 88 A N 3.287 126.144 122.820 0.062 0.000 2.522 88 A HA 0.625 4.897 4.320 -0.081 0.000 0.291 88 A C -0.381 177.153 177.584 -0.084 0.000 1.039 88 A CA -1.043 50.941 52.037 -0.089 0.000 0.643 88 A CB 0.809 19.611 19.000 -0.331 0.000 1.310 88 A HN 0.534 nan 8.150 nan 0.000 0.436 89 T N 1.408 115.862 114.554 -0.166 0.000 2.771 89 T HA 0.564 4.866 4.350 -0.081 0.000 0.291 89 T C -1.199 173.270 174.700 -0.385 0.000 0.954 89 T CA 0.559 62.531 62.100 -0.214 0.000 1.045 89 T CB -0.058 68.663 68.868 -0.245 0.000 0.917 89 T HN 0.329 nan 8.240 nan 0.000 0.484 90 Y N 2.305 122.463 120.300 -0.236 0.000 2.331 90 Y HA 0.491 4.992 4.550 -0.081 0.000 0.338 90 Y C -0.359 175.479 175.900 -0.104 0.000 0.992 90 Y CA -0.867 57.200 58.100 -0.054 0.000 1.121 90 Y CB 0.918 39.413 38.460 0.058 0.000 1.184 90 Y HN 0.580 nan 8.280 nan 0.000 0.469 91 Y N 1.680 122.206 120.300 0.376 0.000 2.468 91 Y HA 0.574 5.095 4.550 -0.049 0.000 0.342 91 Y C 0.088 176.002 175.900 0.023 0.000 1.021 91 Y CA -1.415 56.827 58.100 0.237 0.000 1.079 91 Y CB 1.366 39.997 38.460 0.285 0.000 1.226 91 Y HN 0.691 nan 8.280 nan 0.000 0.460 92 c N 0.528 119.057 118.600 -0.118 0.000 2.397 92 c HA 1.020 5.542 4.570 -0.081 0.000 0.343 92 c C -0.142 173.706 174.090 -0.404 0.000 1.188 92 c CA -0.827 55.155 56.329 -0.578 0.000 1.992 92 c CB 0.415 42.311 42.510 -1.024 0.000 2.358 92 c HN 1.022 nan 8.230 nan 0.000 0.518 93 A N 2.257 124.760 122.820 -0.529 0.000 2.449 93 A HA 0.779 5.051 4.320 -0.081 0.000 0.302 93 A C -0.064 177.274 177.584 -0.412 0.000 1.048 93 A CA -0.753 50.986 52.037 -0.496 0.000 0.708 93 A CB 0.637 19.123 19.000 -0.857 0.000 1.274 93 A HN 0.991 nan 8.150 nan 0.000 0.410 94 R N 0.858 121.106 120.500 -0.420 0.000 4.489 94 R HA -0.175 4.117 4.340 -0.081 0.000 0.116 94 R C -0.617 175.377 176.300 -0.510 0.000 0.264 94 R CA 0.525 56.304 56.100 -0.536 0.000 0.826 94 R CB -0.996 28.928 30.300 -0.627 0.000 1.062 94 R HN 0.538 nan 8.270 nan 0.000 0.237 95 I N 6.372 126.565 120.570 -0.629 0.000 2.460 95 I HA 0.057 4.179 4.170 -0.081 0.000 0.297 95 I C -1.613 174.125 176.117 -0.632 0.000 1.139 95 I CA -1.364 59.476 61.300 -0.767 0.000 1.340 95 I CB 0.256 37.674 38.000 -0.971 0.000 1.444 95 I HN 0.244 nan 8.210 nan 0.000 0.557 96 P HA 0.176 nan 4.420 nan 0.000 0.234 96 P C 0.704 177.890 177.300 -0.190 0.000 1.799 96 P CA -0.138 62.767 63.100 -0.325 0.000 1.118 96 P CB 0.554 32.097 31.700 -0.262 0.000 1.827 97 G N 3.555 112.372 108.800 0.027 0.000 3.802 97 G HA2 -0.020 3.892 3.960 -0.081 0.000 0.362 97 G HA3 -0.020 3.892 3.960 -0.081 0.000 0.362 97 G C 0.271 175.197 174.900 0.043 0.000 1.316 97 G CA 0.709 45.918 45.100 0.181 0.000 0.992 97 G HN 0.554 nan 8.290 nan 0.000 0.672 98 F N -2.763 117.176 119.950 -0.017 0.000 2.495 98 F HA -0.055 4.410 4.527 -0.103 0.000 0.734 98 F C 0.455 176.108 175.800 -0.245 0.000 0.486 98 F CA 2.048 59.975 58.000 -0.123 0.000 0.894 98 F CB -0.938 38.000 39.000 -0.103 0.000 1.716 98 F HN 2.305 nan 8.300 nan 0.000 0.275 99 G N 0.158 108.465 108.800 -0.821 0.000 2.339 99 G HA2 0.481 4.393 3.960 -0.081 0.000 0.302 99 G HA3 0.481 4.393 3.960 -0.081 0.000 0.302 99 G C -1.164 173.109 174.900 -1.046 0.000 1.425 99 G CA -0.581 44.043 45.100 -0.794 0.000 0.899 99 G HN 0.751 nan 8.290 nan 0.000 0.619 100 F N 1.643 121.307 119.950 -0.477 0.000 2.578 100 F HA 0.314 4.783 4.527 -0.096 0.000 0.376 100 F C 1.538 177.139 175.800 -0.332 0.000 1.085 100 F CA 0.588 58.295 58.000 -0.490 0.000 1.260 100 F CB 0.880 39.582 39.000 -0.497 0.000 1.095 100 F HN 0.639 nan 8.300 nan 0.000 0.573 101 D N 1.374 121.634 120.400 -0.233 0.000 3.234 101 D HA -0.007 4.585 4.640 -0.081 0.000 0.281 101 D C -0.361 175.818 176.300 -0.201 0.000 1.405 101 D CA 0.446 54.323 54.000 -0.206 0.000 1.115 101 D CB -0.536 40.077 40.800 -0.313 0.000 1.198 101 D HN 0.357 nan 8.370 nan 0.000 0.388 102 Y N -0.075 120.201 120.300 -0.040 0.000 2.341 102 Y HA 0.415 4.955 4.550 -0.016 0.000 0.340 102 Y C -0.381 175.530 175.900 0.018 0.000 0.997 102 Y CA -0.955 57.171 58.100 0.042 0.000 1.149 102 Y CB 0.869 39.314 38.460 -0.025 0.000 1.171 102 Y HN -0.034 nan 8.280 nan 0.000 0.494 103 W N 1.633 122.965 121.300 0.054 0.000 2.512 103 W HA 0.640 5.242 4.660 -0.096 0.000 0.335 103 W C 0.575 177.136 176.519 0.070 0.000 1.088 103 W CA -1.018 56.321 57.345 -0.010 0.000 1.236 103 W CB 1.132 30.508 29.460 -0.141 0.000 1.307 103 W HN 0.675 nan 8.180 nan 0.000 0.567 104 G N 0.822 109.804 108.800 0.303 0.000 2.616 104 G HA2 0.164 4.076 3.960 -0.081 0.000 0.268 104 G HA3 0.164 4.076 3.960 -0.081 0.000 0.268 104 G C 0.201 175.321 174.900 0.366 0.000 1.213 104 G CA -0.346 44.916 45.100 0.270 0.000 0.926 104 G HN 0.512 nan 8.290 nan 0.000 0.523 105 Q N -0.489 119.465 119.800 0.257 0.000 2.369 105 Q HA 0.301 4.593 4.340 -0.081 0.000 0.206 105 Q C 1.312 177.466 176.000 0.256 0.000 0.963 105 Q CA 1.080 57.025 55.803 0.236 0.000 0.894 105 Q CB -0.047 28.771 28.738 0.133 0.000 0.965 105 Q HN 1.251 nan 8.270 nan 0.000 0.475 106 G N -0.665 108.241 108.800 0.176 0.000 2.712 106 G HA2 -0.114 3.797 3.960 -0.081 0.000 0.686 106 G HA3 -0.114 3.797 3.960 -0.081 0.000 0.686 106 G C -0.715 174.129 174.900 -0.094 0.000 1.181 106 G CA -0.356 44.634 45.100 -0.182 0.000 0.762 106 G HN 0.073 nan 8.290 nan 0.000 0.641 107 T N 0.831 115.334 114.554 -0.086 0.000 2.812 107 T HA 0.698 5.000 4.350 -0.081 0.000 0.282 107 T C 0.413 175.110 174.700 -0.005 0.000 0.990 107 T CA 0.362 62.451 62.100 -0.017 0.000 0.960 107 T CB 0.954 69.844 68.868 0.038 0.000 0.948 107 T HN 0.949 nan 8.240 nan 0.000 0.438 108 T N 5.573 120.107 114.554 -0.033 0.000 2.780 108 T HA 0.509 4.811 4.350 -0.081 0.000 0.294 108 T C -0.414 174.287 174.700 0.002 0.000 0.949 108 T CA -0.410 61.678 62.100 -0.019 0.000 1.074 108 T CB 0.589 69.418 68.868 -0.066 0.000 0.910 108 T HN 0.499 nan 8.240 nan 0.000 0.501 109 L N 3.783 125.054 121.223 0.079 0.000 2.341 109 L HA 0.597 4.889 4.340 -0.081 0.000 0.278 109 L C -0.364 176.532 176.870 0.043 0.000 1.005 109 L CA -0.068 54.801 54.840 0.048 0.000 0.818 109 L CB 1.891 43.984 42.059 0.057 0.000 1.259 109 L HN 0.560 nan 8.230 nan 0.000 0.418 110 T N 4.218 118.765 114.554 -0.011 0.000 2.779 110 T HA 0.478 4.780 4.350 -0.081 0.000 0.280 110 T C -0.622 174.107 174.700 0.050 0.000 0.987 110 T CA -0.400 61.705 62.100 0.008 0.000 0.966 110 T CB 1.498 70.309 68.868 -0.095 0.000 0.933 110 T HN 0.322 nan 8.240 nan 0.000 0.442 111 V N 3.541 123.505 119.914 0.083 0.000 2.368 111 V HA 0.630 4.702 4.120 -0.081 0.000 0.266 111 V C 0.289 176.458 176.094 0.124 0.000 1.045 111 V CA -0.160 62.190 62.300 0.083 0.000 0.899 111 V CB 0.771 32.633 31.823 0.065 0.000 1.006 111 V HN 0.929 nan 8.190 nan 0.000 0.470 112 S N 2.813 118.598 115.700 0.141 0.000 2.550 112 S HA 0.401 4.823 4.470 -0.081 0.000 0.270 112 S C 0.663 175.334 174.600 0.118 0.000 1.145 112 S CA 0.094 58.401 58.200 0.179 0.000 0.852 112 S CB 2.200 65.643 63.200 0.405 0.000 1.119 112 S HN 0.892 nan 8.310 nan 0.000 0.465 113 S N 2.005 117.745 115.700 0.066 0.000 2.575 113 S HA 0.490 4.911 4.470 -0.081 0.000 0.215 113 S C 0.675 175.293 174.600 0.029 0.000 0.966 113 S CA 0.161 58.383 58.200 0.038 0.000 0.911 113 S CB -0.127 63.078 63.200 0.009 0.000 0.780 113 S HN 1.025 nan 8.310 nan 0.000 0.514 114 A N 1.673 124.513 122.820 0.035 0.000 2.302 114 A HA 0.614 4.886 4.320 -0.081 0.000 0.285 114 A C 0.469 178.123 177.584 0.116 0.000 1.105 114 A CA -0.470 51.558 52.037 -0.015 0.000 0.816 114 A CB 0.052 18.883 19.000 -0.283 0.000 1.067 114 A HN 0.367 nan 8.150 nan 0.000 0.489 115 T N 1.951 116.563 114.554 0.097 0.000 2.930 115 T HA 0.290 4.592 4.350 -0.081 0.000 0.306 115 T C 0.535 175.402 174.700 0.277 0.000 1.045 115 T CA 0.339 62.532 62.100 0.155 0.000 1.134 115 T CB 0.157 69.099 68.868 0.124 0.000 0.961 115 T HN 0.639 nan 8.240 nan 0.000 0.545 116 T N 3.932 118.646 114.554 0.266 0.000 2.870 116 T HA 0.322 4.624 4.350 -0.081 0.000 0.300 116 T C 0.323 175.210 174.700 0.312 0.000 0.989 116 T CA -0.242 62.053 62.100 0.326 0.000 1.139 116 T CB 0.280 69.280 68.868 0.220 0.000 0.920 116 T HN 0.573 nan 8.240 nan 0.000 0.537 117 T N 2.786 117.572 114.554 0.387 0.000 2.812 117 T HA 0.616 4.918 4.350 -0.081 0.000 0.282 117 T C 0.162 174.960 174.700 0.164 0.000 0.990 117 T CA -0.705 61.557 62.100 0.270 0.000 0.960 117 T CB 1.422 70.477 68.868 0.311 0.000 0.948 117 T HN 0.739 nan 8.240 nan 0.000 0.438 118 A N 5.287 128.159 122.820 0.087 0.000 2.388 118 A HA 0.646 4.918 4.320 -0.081 0.000 0.257 118 A C -2.079 175.437 177.584 -0.113 0.000 1.095 118 A CA -1.377 50.644 52.037 -0.027 0.000 0.791 118 A CB -0.246 18.783 19.000 0.048 0.000 1.029 118 A HN 0.549 nan 8.150 nan 0.000 0.489 119 P HA 0.150 nan 4.420 nan 0.000 0.272 119 P C -0.378 176.824 177.300 -0.163 0.000 1.223 119 P CA -0.082 62.948 63.100 -0.118 0.000 0.784 119 P CB 0.719 32.337 31.700 -0.137 0.000 0.923 120 S N 0.428 115.998 115.700 -0.217 0.000 2.525 120 S HA 0.347 4.769 4.470 -0.081 0.000 0.278 120 S C -0.080 174.173 174.600 -0.578 0.000 1.234 120 S CA -0.571 57.380 58.200 -0.415 0.000 1.058 120 S CB 0.604 63.514 63.200 -0.484 0.000 0.983 120 S HN 0.190 nan 8.310 nan 0.000 0.495 121 V N 4.788 124.351 119.914 -0.585 0.000 2.378 121 V HA 0.408 4.480 4.120 -0.081 0.000 0.288 121 V C -1.355 174.469 176.094 -0.451 0.000 1.016 121 V CA -0.641 61.395 62.300 -0.439 0.000 0.840 121 V CB 0.384 32.056 31.823 -0.251 0.000 0.994 121 V HN 0.759 nan 8.190 nan 0.000 0.431 122 Y N 6.174 126.470 120.300 -0.007 0.000 2.409 122 Y HA 0.602 5.104 4.550 -0.080 0.000 0.339 122 Y C -2.165 173.747 175.900 0.020 0.000 1.033 122 Y CA -3.377 54.728 58.100 0.007 0.000 1.094 122 Y CB 1.576 40.042 38.460 0.011 0.000 1.210 122 Y HN 0.404 nan 8.280 nan 0.000 0.456 123 P HA 0.146 nan 4.420 nan 0.000 0.278 123 P C -1.004 176.368 177.300 0.120 0.000 1.238 123 P CA -0.314 62.868 63.100 0.137 0.000 0.794 123 P CB 1.264 33.042 31.700 0.130 0.000 0.955 124 L N 3.565 124.845 121.223 0.095 0.000 2.277 124 L HA 0.314 4.606 4.340 -0.081 0.000 0.284 124 L C -0.112 176.757 176.870 -0.002 0.000 1.028 124 L CA -0.421 54.450 54.840 0.052 0.000 0.835 124 L CB 0.780 42.869 42.059 0.050 0.000 1.215 124 L HN 0.118 nan 8.230 nan 0.000 0.425 125 V N 5.320 125.245 119.914 0.019 0.000 2.495 125 V HA 0.593 4.665 4.120 -0.081 0.000 0.298 125 V C -1.752 174.361 176.094 0.032 0.000 1.031 125 V CA -1.306 61.006 62.300 0.021 0.000 0.871 125 V CB 1.748 33.644 31.823 0.120 0.000 0.988 125 V HN 0.623 nan 8.190 nan 0.000 0.432 135 S N 0.739 116.444 115.700 0.009 0.000 2.588 135 S HA 0.838 5.259 4.470 -0.081 0.000 0.275 135 S C -1.356 173.244 174.600 -0.000 0.000 1.130 135 S CA -0.328 57.873 58.200 0.002 0.000 0.855 135 S CB 1.753 64.943 63.200 -0.017 0.000 1.116 135 S HN 1.026 nan 8.310 nan 0.000 0.472 136 V N 1.526 121.431 119.914 -0.014 0.000 2.531 136 V HA 0.673 4.744 4.120 -0.081 0.000 0.301 136 V C -0.858 175.153 176.094 -0.138 0.000 1.034 136 V CA -0.117 62.158 62.300 -0.041 0.000 0.865 136 V CB 1.858 33.704 31.823 0.038 0.000 0.995 136 V HN 1.111 nan 8.190 nan 0.000 0.424 137 T N 8.661 123.126 114.554 -0.149 0.000 2.744 137 T HA 0.630 4.932 4.350 -0.081 0.000 0.291 137 T C -0.212 174.328 174.700 -0.267 0.000 0.957 137 T CA -0.018 61.962 62.100 -0.200 0.000 1.002 137 T CB 0.625 69.413 68.868 -0.134 0.000 0.919 137 T HN 0.529 nan 8.240 nan 0.000 0.468 138 L N 1.923 122.918 121.223 -0.380 0.000 2.260 138 L HA 0.998 5.290 4.340 -0.081 0.000 0.265 138 L C 0.763 177.467 176.870 -0.277 0.000 1.015 138 L CA -0.927 53.672 54.840 -0.402 0.000 0.826 138 L CB 1.841 43.518 42.059 -0.637 0.000 1.373 138 L HN 0.812 nan 8.230 nan 0.000 0.450 139 G N -1.162 107.607 108.800 -0.051 0.000 2.430 139 G HA2 0.523 4.434 3.960 -0.081 0.000 0.300 139 G HA3 0.523 4.434 3.960 -0.081 0.000 0.300 139 G C -2.055 173.066 174.900 0.368 0.000 1.330 139 G CA -0.520 44.736 45.100 0.261 0.000 0.813 139 G HN 0.705 nan 8.290 nan 0.000 0.487 140 c N -0.837 117.964 118.600 0.336 0.000 2.898 140 c HA 0.881 5.403 4.570 -0.081 0.000 0.304 140 c C -0.545 173.600 174.090 0.091 0.000 1.237 140 c CA -0.863 55.542 56.329 0.128 0.000 1.529 140 c CB 0.736 43.230 42.510 -0.028 0.000 2.021 140 c HN 1.029 nan 8.230 nan 0.000 0.474 141 L N 1.632 122.907 121.223 0.086 0.000 2.408 141 L HA 0.932 5.223 4.340 -0.081 0.000 0.268 141 L C -1.185 175.722 176.870 0.062 0.000 0.986 141 L CA -0.179 54.721 54.840 0.100 0.000 0.820 141 L CB 1.846 43.996 42.059 0.151 0.000 1.303 141 L HN 0.577 nan 8.230 nan 0.000 0.411 142 V N 4.769 124.718 119.914 0.058 0.000 2.763 142 V HA 0.431 4.503 4.120 -0.081 0.000 0.257 142 V C -0.678 175.498 176.094 0.136 0.000 0.906 142 V CA -0.526 61.783 62.300 0.015 0.000 0.894 142 V CB 1.056 32.886 31.823 0.013 0.000 1.052 142 V HN 0.795 nan 8.190 nan 0.000 0.491 143 K N 1.753 122.189 120.400 0.061 0.000 2.426 143 K HA 0.806 5.077 4.320 -0.081 0.000 0.251 143 K C 0.016 176.621 176.600 0.009 0.000 0.941 143 K CA -0.685 55.653 56.287 0.085 0.000 0.808 143 K CB 2.981 35.543 32.500 0.103 0.000 1.265 143 K HN 0.646 nan 8.250 nan 0.000 0.432 144 G N 1.714 110.492 108.800 -0.038 0.000 2.470 144 G HA2 0.415 4.327 3.960 -0.081 0.000 0.320 144 G HA3 0.415 4.327 3.960 -0.081 0.000 0.320 144 G C -0.944 173.975 174.900 0.031 0.000 1.245 144 G CA -0.492 44.629 45.100 0.035 0.000 0.935 144 G HN 0.786 nan 8.290 nan 0.000 0.476 145 Y N 0.844 121.132 120.300 -0.019 0.000 2.789 145 Y HA -0.183 4.318 4.550 -0.081 0.000 0.100 145 Y C -1.518 174.680 175.900 0.497 0.000 1.859 145 Y CA -0.795 57.315 58.100 0.016 0.000 1.160 145 Y CB -1.854 36.402 38.460 -0.341 0.000 1.799 145 Y HN 0.568 nan 8.280 nan 0.000 0.304 146 F N 8.260 128.464 119.950 0.425 0.000 2.470 146 F HA 0.858 5.338 4.527 -0.078 0.000 0.329 146 F C -2.139 173.941 175.800 0.467 0.000 1.072 146 F CA -2.377 55.881 58.000 0.430 0.000 0.989 146 F CB 1.721 40.874 39.000 0.255 0.000 1.193 146 F HN 0.308 nan 8.300 nan 0.000 0.481 147 P HA 0.186 nan 4.420 nan 0.000 0.306 147 P C -1.239 176.049 177.300 -0.019 0.000 1.309 147 P CA -0.406 62.279 63.100 -0.690 0.000 0.759 147 P CB 0.797 31.918 31.700 -0.966 0.000 1.314 148 E N 0.189 120.214 120.200 -0.292 0.000 2.390 148 E HA 0.201 4.503 4.350 -0.081 0.000 0.261 148 E C -1.826 174.694 176.600 -0.133 0.000 1.076 148 E CA -1.110 55.171 56.400 -0.199 0.000 0.905 148 E CB -0.157 29.272 29.700 -0.452 0.000 0.984 148 E HN 0.426 nan 8.360 nan 0.000 0.427 149 P HA 0.313 nan 4.420 nan 0.000 0.293 149 P C -1.079 176.142 177.300 -0.131 0.000 1.305 149 P CA -0.617 62.435 63.100 -0.080 0.000 0.874 149 P CB 1.128 32.774 31.700 -0.090 0.000 1.288 150 V N 0.195 119.927 119.914 -0.303 0.000 2.555 150 V HA 0.514 4.586 4.120 -0.081 0.000 0.302 150 V C 0.149 176.115 176.094 -0.215 0.000 1.038 150 V CA -0.278 61.787 62.300 -0.391 0.000 0.887 150 V CB 1.788 33.092 31.823 -0.866 0.000 0.991 150 V HN 0.844 nan 8.190 nan 0.000 0.434 151 T N 2.212 116.665 114.554 -0.169 0.000 2.855 151 T HA 0.802 5.104 4.350 -0.081 0.000 0.281 151 T C -0.884 173.723 174.700 -0.155 0.000 1.007 151 T CA -0.682 61.344 62.100 -0.123 0.000 1.009 151 T CB 1.640 70.456 68.868 -0.087 0.000 0.983 151 T HN 0.326 nan 8.240 nan 0.000 0.455 152 V N 2.869 122.698 119.914 -0.142 0.000 2.487 152 V HA 0.595 4.667 4.120 -0.081 0.000 0.298 152 V C -0.125 175.847 176.094 -0.205 0.000 1.028 152 V CA -0.859 61.306 62.300 -0.224 0.000 0.860 152 V CB 1.590 33.275 31.823 -0.229 0.000 0.991 152 V HN 0.929 nan 8.190 nan 0.000 0.427 153 K N 2.688 122.909 120.400 -0.299 0.000 2.295 153 K HA 0.666 4.938 4.320 -0.081 0.000 0.239 153 K C -1.731 174.614 176.600 -0.425 0.000 0.991 153 K CA -0.496 55.666 56.287 -0.208 0.000 0.845 153 K CB 2.183 34.614 32.500 -0.115 0.000 1.197 153 K HN 0.587 nan 8.250 nan 0.000 0.441 154 W N 1.710 122.965 121.300 -0.075 0.000 2.532 154 W HA 0.302 4.912 4.660 -0.083 0.000 0.321 154 W C -0.341 176.148 176.519 -0.051 0.000 1.037 154 W CA -0.460 56.839 57.345 -0.076 0.000 1.220 154 W CB 1.189 30.619 29.460 -0.050 0.000 1.361 154 W HN 0.586 nan 8.180 nan 0.000 0.468 155 N N 3.559 122.331 118.700 0.121 0.000 2.705 155 N HA -0.300 4.391 4.740 -0.081 0.000 0.255 155 N C -0.574 175.085 175.510 0.248 0.000 1.008 155 N CA 1.566 54.712 53.050 0.159 0.000 0.742 155 N CB -2.042 36.579 38.487 0.224 0.000 0.906 155 N HN 0.780 nan 8.380 nan 0.000 0.541 156 Y N -3.233 117.088 120.300 0.035 0.000 4.490 156 Y HA -0.241 4.260 4.550 -0.082 0.000 0.233 156 Y C 1.629 177.546 175.900 0.028 0.000 1.101 156 Y CA 1.703 59.812 58.100 0.016 0.000 2.010 156 Y CB -1.618 36.850 38.460 0.013 0.000 1.622 156 Y HN 0.591 nan 8.280 nan 0.000 0.675 157 G N -1.938 106.940 108.800 0.130 0.000 2.259 157 G HA2 -0.166 3.746 3.960 -0.081 0.000 0.217 157 G HA3 -0.166 3.746 3.960 -0.081 0.000 0.217 157 G C 1.171 176.142 174.900 0.118 0.000 1.001 157 G CA 0.584 45.751 45.100 0.112 0.000 0.627 157 G HN 1.306 nan 8.290 nan 0.000 0.501 158 A N -0.315 122.587 122.820 0.136 0.000 1.908 158 A HA 0.385 4.656 4.320 -0.081 0.000 0.218 158 A C 1.424 179.069 177.584 0.101 0.000 1.181 158 A CA 1.800 53.904 52.037 0.111 0.000 0.627 158 A CB -0.156 18.914 19.000 0.118 0.000 0.818 158 A HN 1.284 nan 8.150 nan 0.000 0.445 159 L N 1.126 122.428 121.223 0.130 0.000 2.312 159 L HA 0.326 4.617 4.340 -0.081 0.000 0.287 159 L C 1.077 178.011 176.870 0.108 0.000 1.091 159 L CA 0.807 55.711 54.840 0.106 0.000 0.846 159 L CB 0.903 43.036 42.059 0.123 0.000 1.219 159 L HN 0.299 nan 8.230 nan 0.000 0.439 160 S N 0.067 115.803 115.700 0.060 0.000 2.670 160 S HA 0.149 4.571 4.470 -0.081 0.000 0.241 160 S C 0.549 175.158 174.600 0.014 0.000 1.077 160 S CA 0.246 58.479 58.200 0.056 0.000 0.899 160 S CB -0.138 63.096 63.200 0.056 0.000 0.835 160 S HN 0.593 nan 8.310 nan 0.000 0.481 161 S N 1.273 116.969 115.700 -0.005 0.000 2.528 161 S HA 0.577 4.999 4.470 -0.081 0.000 0.277 161 S C 1.191 175.754 174.600 -0.062 0.000 1.297 161 S CA 0.141 58.327 58.200 -0.024 0.000 1.052 161 S CB 0.384 63.574 63.200 -0.017 0.000 0.917 161 S HN 1.656 nan 8.310 nan 0.000 0.492 162 G N 1.363 110.125 108.800 -0.063 0.000 2.141 162 G HA2 -0.221 3.691 3.960 -0.081 0.000 0.242 162 G HA3 -0.221 3.691 3.960 -0.081 0.000 0.242 162 G C -0.053 174.768 174.900 -0.132 0.000 0.982 162 G CA -0.107 44.935 45.100 -0.095 0.000 0.662 162 G HN 1.113 nan 8.290 nan 0.000 0.527 163 V N 1.993 121.848 119.914 -0.099 0.000 2.461 163 V HA 0.605 4.677 4.120 -0.081 0.000 0.275 163 V C 0.408 176.495 176.094 -0.012 0.000 1.047 163 V CA -0.435 61.815 62.300 -0.083 0.000 0.955 163 V CB 1.337 33.173 31.823 0.021 0.000 0.988 163 V HN 0.306 nan 8.190 nan 0.000 0.471 164 R N 3.104 123.604 120.500 0.000 0.000 2.422 164 R HA 0.435 4.727 4.340 -0.081 0.000 0.307 164 R C -0.767 175.576 176.300 0.073 0.000 1.004 164 R CA -0.373 55.743 56.100 0.026 0.000 0.882 164 R CB 1.621 31.921 30.300 0.000 0.000 1.164 164 R HN 0.641 nan 8.270 nan 0.000 0.489 165 T N 2.616 117.219 114.554 0.083 0.000 2.770 165 T HA 0.230 4.532 4.350 -0.081 0.000 0.297 165 T C 0.777 175.519 174.700 0.070 0.000 0.997 165 T CA -0.636 61.520 62.100 0.093 0.000 0.949 165 T CB 1.338 70.262 68.868 0.094 0.000 0.941 165 T HN 0.368 nan 8.240 nan 0.000 0.457 166 V N 2.178 122.136 119.914 0.073 0.000 3.003 166 V HA 0.582 4.654 4.120 -0.081 0.000 0.305 166 V C 0.751 176.892 176.094 0.078 0.000 1.078 166 V CA -1.042 61.298 62.300 0.067 0.000 1.083 166 V CB 0.586 32.449 31.823 0.066 0.000 1.039 166 V HN 0.932 nan 8.190 nan 0.000 0.481 167 S N 2.951 118.695 115.700 0.074 0.000 2.576 167 S HA 0.267 4.689 4.470 -0.081 0.000 0.272 167 S C 0.463 175.135 174.600 0.120 0.000 1.352 167 S CA -0.016 58.236 58.200 0.086 0.000 1.021 167 S CB 0.315 63.558 63.200 0.073 0.000 0.887 167 S HN 1.887 nan 8.310 nan 0.000 0.542 168 S N 0.804 116.596 115.700 0.154 0.000 2.568 168 S HA 0.434 4.856 4.470 -0.081 0.000 0.282 168 S C -0.181 174.543 174.600 0.208 0.000 1.338 168 S CA -0.856 57.479 58.200 0.225 0.000 1.045 168 S CB 0.208 63.577 63.200 0.281 0.000 0.873 168 S HN 0.755 nan 8.310 nan 0.000 0.516 169 V N 2.830 122.858 119.914 0.190 0.000 2.604 169 V HA 0.486 4.558 4.120 -0.081 0.000 0.305 169 V C -0.444 175.681 176.094 0.051 0.000 1.043 169 V CA -0.897 61.474 62.300 0.118 0.000 0.888 169 V CB 1.530 33.395 31.823 0.069 0.000 0.995 169 V HN 0.891 nan 8.190 nan 0.000 0.429 170 L N 4.498 125.686 121.223 -0.058 0.000 2.282 170 L HA 0.651 4.942 4.340 -0.081 0.000 0.288 170 L C -0.428 176.326 176.870 -0.193 0.000 1.033 170 L CA 0.580 55.220 54.840 -0.334 0.000 0.807 170 L CB 1.149 42.906 42.059 -0.503 0.000 1.209 170 L HN 0.827 nan 8.230 nan 0.000 0.423 171 Q N 3.289 122.980 119.800 -0.181 0.000 2.281 171 Q HA 0.311 4.602 4.340 -0.081 0.000 0.263 171 Q C -0.437 175.512 176.000 -0.085 0.000 0.989 171 Q CA -0.265 55.478 55.803 -0.099 0.000 0.852 171 Q CB 1.771 30.488 28.738 -0.035 0.000 1.337 171 Q HN 0.802 nan 8.270 nan 0.000 0.418 172 S N 2.345 117.980 115.700 -0.108 0.000 3.641 172 S HA -0.255 4.167 4.470 -0.081 0.000 0.346 172 S C 0.787 175.201 174.600 -0.310 0.000 1.074 172 S CA 1.445 59.575 58.200 -0.116 0.000 1.026 172 S CB -1.610 61.595 63.200 0.009 0.000 0.908 172 S HN 1.346 nan 8.310 nan 0.000 0.479 173 G N -1.291 107.240 108.800 -0.448 0.000 2.217 173 G HA2 -0.279 3.632 3.960 -0.081 0.000 0.246 173 G HA3 -0.279 3.632 3.960 -0.081 0.000 0.246 173 G C -0.134 174.225 174.900 -0.901 0.000 0.990 173 G CA 0.205 44.840 45.100 -0.775 0.000 0.627 173 G HN 0.703 nan 8.290 nan 0.000 0.522 174 F N -0.027 119.783 119.950 -0.234 0.000 2.522 174 F HA 0.781 5.259 4.527 -0.081 0.000 0.324 174 F C 0.269 175.845 175.800 -0.372 0.000 1.077 174 F CA -1.667 56.214 58.000 -0.198 0.000 0.944 174 F CB 1.065 40.004 39.000 -0.102 0.000 1.175 174 F HN 0.003 nan 8.300 nan 0.000 0.468 175 Y N 0.603 120.789 120.300 -0.190 0.000 2.335 175 Y HA 0.554 5.057 4.550 -0.078 0.000 0.323 175 Y C 0.418 175.965 175.900 -0.588 0.000 1.224 175 Y CA -0.374 57.405 58.100 -0.536 0.000 1.241 175 Y CB 1.723 39.550 38.460 -1.055 0.000 1.235 175 Y HN 0.592 nan 8.280 nan 0.000 0.492 176 S N 2.632 118.294 115.700 -0.064 0.000 2.556 176 S HA 0.871 5.293 4.470 -0.081 0.000 0.271 176 S C -1.562 173.183 174.600 0.242 0.000 1.135 176 S CA -0.845 57.436 58.200 0.136 0.000 0.858 176 S CB 1.682 64.942 63.200 0.100 0.000 1.114 176 S HN 0.665 nan 8.310 nan 0.000 0.468 177 L N -1.491 119.901 121.223 0.281 0.000 2.502 177 L HA 0.998 5.289 4.340 -0.081 0.000 0.253 177 L C -0.544 176.410 176.870 0.140 0.000 1.070 177 L CA -0.745 54.212 54.840 0.196 0.000 0.871 177 L CB 1.277 43.458 42.059 0.203 0.000 1.487 177 L HN 0.688 nan 8.230 nan 0.000 0.408 178 S N -0.377 115.392 115.700 0.116 0.000 2.526 178 S HA 0.816 5.238 4.470 -0.081 0.000 0.293 178 S C -1.227 173.444 174.600 0.119 0.000 1.092 178 S CA -0.375 57.890 58.200 0.108 0.000 0.980 178 S CB 1.430 64.688 63.200 0.095 0.000 1.048 178 S HN 0.909 nan 8.310 nan 0.000 0.483 179 S N 3.257 119.054 115.700 0.161 0.000 2.561 179 S HA 0.807 5.229 4.470 -0.081 0.000 0.303 179 S C -1.685 173.139 174.600 0.375 0.000 1.110 179 S CA -0.554 57.802 58.200 0.261 0.000 1.034 179 S CB 0.267 63.630 63.200 0.271 0.000 1.010 179 S HN 0.547 nan 8.310 nan 0.000 0.482 180 L N 4.005 125.349 121.223 0.201 0.000 2.408 180 L HA 0.723 5.015 4.340 -0.081 0.000 0.268 180 L C -0.543 176.143 176.870 -0.306 0.000 0.986 180 L CA -0.751 54.069 54.840 -0.033 0.000 0.820 180 L CB 1.977 44.012 42.059 -0.041 0.000 1.303 180 L HN 0.442 nan 8.230 nan 0.000 0.411 181 V N 1.579 121.091 119.914 -0.669 0.000 2.495 181 V HA 0.634 4.705 4.120 -0.081 0.000 0.298 181 V C -0.030 175.796 176.094 -0.447 0.000 1.031 181 V CA -0.150 61.742 62.300 -0.680 0.000 0.871 181 V CB 2.267 33.407 31.823 -1.138 0.000 0.988 181 V HN 0.904 nan 8.190 nan 0.000 0.432 182 T N 5.011 119.390 114.554 -0.293 0.000 2.816 182 T HA 0.643 4.945 4.350 -0.081 0.000 0.282 182 T C -0.559 174.029 174.700 -0.186 0.000 0.993 182 T CA -0.423 61.547 62.100 -0.216 0.000 0.994 182 T CB 1.323 70.106 68.868 -0.140 0.000 1.025 182 T HN 0.938 nan 8.240 nan 0.000 0.529 183 V N 1.362 121.202 119.914 -0.124 0.000 5.208 183 V HA 0.121 4.193 4.120 -0.081 0.000 0.255 183 V C -2.362 173.714 176.094 -0.030 0.000 0.982 183 V CA -1.217 61.018 62.300 -0.107 0.000 1.480 183 V CB 0.759 32.502 31.823 -0.134 0.000 0.402 183 V HN 0.507 nan 8.190 nan 0.000 0.450 184 P HA -0.184 nan 4.420 nan 0.000 0.216 184 P C 1.233 178.549 177.300 0.027 0.000 1.167 184 P CA 2.711 65.818 63.100 0.011 0.000 0.914 184 P CB 0.309 32.022 31.700 0.022 0.000 0.793 185 S N -5.333 110.401 115.700 0.056 0.000 1.660 185 S HA 0.038 4.460 4.470 -0.081 0.000 0.105 185 S C -0.089 174.561 174.600 0.083 0.000 0.494 185 S CA 0.417 58.656 58.200 0.065 0.000 1.581 185 S CB -1.100 62.123 63.200 0.038 0.000 0.827 185 S HN 0.351 nan 8.310 nan 0.000 0.258 186 S N -0.773 114.967 115.700 0.066 0.000 2.625 186 S HA 0.741 5.163 4.470 -0.081 0.000 0.271 186 S C 0.090 174.725 174.600 0.059 0.000 1.161 186 S CA 1.175 59.424 58.200 0.082 0.000 0.820 186 S CB 1.303 64.534 63.200 0.052 0.000 1.137 186 S HN 0.765 nan 8.310 nan 0.000 0.470 187 T N 0.184 114.780 114.554 0.069 0.000 13.559 187 T HA -0.070 4.231 4.350 -0.081 0.000 0.406 187 T C -1.837 172.974 174.700 0.185 0.000 1.539 187 T CA 0.551 62.718 62.100 0.112 0.000 2.518 187 T CB -1.627 67.290 68.868 0.081 0.000 2.616 187 T HN 1.260 nan 8.240 nan 0.000 0.236 188 W N 4.432 125.731 121.300 -0.002 0.000 2.998 188 W HA 0.670 5.282 4.660 -0.079 0.000 0.335 188 W C -2.598 173.924 176.519 0.004 0.000 1.110 188 W CA -1.683 55.665 57.345 0.004 0.000 1.230 188 W CB 1.520 30.978 29.460 -0.003 0.000 1.405 188 W HN 0.128 nan 8.180 nan 0.000 0.493 189 P HA 0.061 nan 4.420 nan 0.000 0.259 189 P C 0.902 178.010 177.300 -0.321 0.000 1.530 189 P CA 0.409 62.955 63.100 -0.923 0.000 1.022 189 P CB 0.205 31.150 31.700 -1.259 0.000 1.514 190 S N -1.664 113.951 115.700 -0.142 0.000 2.423 190 S HA -0.057 4.365 4.470 -0.081 0.000 0.231 190 S C 0.965 175.559 174.600 -0.010 0.000 1.014 190 S CA 0.530 58.693 58.200 -0.062 0.000 0.965 190 S CB -0.548 62.636 63.200 -0.027 0.000 0.785 190 S HN 0.165 nan 8.310 nan 0.000 0.495 191 Q N 1.149 120.972 119.800 0.039 0.000 2.342 191 Q HA 0.390 4.682 4.340 -0.081 0.000 0.267 191 Q C -1.145 174.943 176.000 0.146 0.000 1.038 191 Q CA -0.286 55.568 55.803 0.085 0.000 0.832 191 Q CB 1.903 30.701 28.738 0.101 0.000 1.323 191 Q HN 0.160 nan 8.270 nan 0.000 0.448 192 T N 1.552 116.190 114.554 0.139 0.000 2.752 192 T HA 0.257 4.559 4.350 -0.081 0.000 0.295 192 T C 0.146 174.984 174.700 0.230 0.000 0.923 192 T CA -0.265 61.945 62.100 0.183 0.000 1.112 192 T CB 0.250 69.199 68.868 0.135 0.000 0.884 192 T HN 0.209 nan 8.240 nan 0.000 0.525 193 V N 5.680 125.780 119.914 0.311 0.000 2.394 193 V HA 0.507 4.579 4.120 -0.081 0.000 0.282 193 V C -0.087 176.173 176.094 0.278 0.000 1.031 193 V CA -0.762 61.705 62.300 0.279 0.000 0.881 193 V CB 0.948 32.892 31.823 0.202 0.000 0.982 193 V HN 0.715 nan 8.190 nan 0.000 0.451 194 I N 4.375 125.093 120.570 0.247 0.000 2.608 194 I HA 0.529 4.651 4.170 -0.081 0.000 0.295 194 I C 0.065 176.134 176.117 -0.079 0.000 1.049 194 I CA -0.326 61.028 61.300 0.091 0.000 1.063 194 I CB 1.903 39.902 38.000 -0.002 0.000 1.248 194 I HN 0.773 nan 8.210 nan 0.000 0.424 195 c N 2.187 120.534 118.600 -0.421 0.000 2.319 195 c HA 0.671 5.193 4.570 -0.081 0.000 0.335 195 c C -0.282 173.446 174.090 -0.603 0.000 1.274 195 c CA -0.866 54.887 56.329 -0.960 0.000 1.806 195 c CB -0.528 41.101 42.510 -1.469 0.000 2.329 195 c HN 0.804 nan 8.230 nan 0.000 0.524 196 N N 1.885 120.218 118.700 -0.610 0.000 2.437 196 N HA 0.549 5.241 4.740 -0.081 0.000 0.259 196 N C -0.930 174.356 175.510 -0.373 0.000 0.983 196 N CA -0.351 52.424 53.050 -0.458 0.000 0.937 196 N CB 1.632 39.814 38.487 -0.507 0.000 1.122 196 N HN 0.661 nan 8.380 nan 0.000 0.499 197 V N 1.556 121.296 119.914 -0.290 0.000 2.357 197 V HA 0.701 4.773 4.120 -0.081 0.000 0.284 197 V C -0.072 175.921 176.094 -0.168 0.000 1.018 197 V CA -0.856 61.299 62.300 -0.242 0.000 0.841 197 V CB 1.095 32.772 31.823 -0.243 0.000 0.991 197 V HN 0.742 nan 8.190 nan 0.000 0.437 198 A N 3.540 126.272 122.820 -0.147 0.000 2.305 198 A HA 0.656 4.927 4.320 -0.081 0.000 0.322 198 A C -0.347 177.197 177.584 -0.067 0.000 1.187 198 A CA -0.443 51.538 52.037 -0.094 0.000 0.825 198 A CB 0.500 19.448 19.000 -0.086 0.000 1.164 198 A HN 0.972 nan 8.150 nan 0.000 0.498 199 H N 4.465 123.445 119.070 -0.149 0.000 2.675 199 H HA 0.277 4.785 4.556 -0.081 0.000 0.258 199 H C -2.291 172.982 175.328 -0.091 0.000 1.271 199 H CA -1.810 54.146 56.048 -0.153 0.000 1.462 199 H CB 1.482 31.160 29.762 -0.140 0.000 1.467 199 H HN 0.385 nan 8.280 nan 0.000 0.501 200 P HA -0.157 nan 4.420 nan 0.000 0.216 200 P C 1.387 178.516 177.300 -0.284 0.000 1.150 200 P CA 1.796 64.758 63.100 -0.229 0.000 0.843 200 P CB 0.211 31.807 31.700 -0.173 0.000 0.787 201 A N -0.163 122.368 122.820 -0.482 0.000 1.969 201 A HA -0.127 4.145 4.320 -0.081 0.000 0.218 201 A C 2.034 179.491 177.584 -0.212 0.000 1.169 201 A CA 1.998 53.829 52.037 -0.342 0.000 0.635 201 A CB -1.270 17.520 19.000 -0.350 0.000 0.810 201 A HN 0.353 nan 8.150 nan 0.000 0.445 202 S N -1.377 114.187 115.700 -0.228 0.000 2.572 202 S HA 0.294 4.716 4.470 -0.081 0.000 0.228 202 S C 0.304 174.906 174.600 0.003 0.000 0.963 202 S CA 0.163 58.370 58.200 0.012 0.000 0.939 202 S CB -0.300 63.035 63.200 0.225 0.000 0.804 202 S HN 0.439 nan 8.310 nan 0.000 0.480 203 K N 1.103 121.471 120.400 -0.054 0.000 3.177 203 K HA -0.137 4.134 4.320 -0.081 0.000 0.266 203 K C -0.654 175.941 176.600 -0.008 0.000 0.937 203 K CA 0.979 57.245 56.287 -0.034 0.000 0.702 203 K CB -2.644 29.844 32.500 -0.019 0.000 1.365 203 K HN 0.432 nan 8.250 nan 0.000 0.466 204 T N 1.571 116.128 114.554 0.005 0.000 2.771 204 T HA 0.277 4.578 4.350 -0.081 0.000 0.281 204 T C -0.346 174.352 174.700 -0.003 0.000 0.982 204 T CA -0.817 61.300 62.100 0.027 0.000 0.978 204 T CB 1.061 69.983 68.868 0.090 0.000 0.930 204 T HN 0.074 nan 8.240 nan 0.000 0.447 205 E N 3.492 123.683 120.200 -0.015 0.000 2.182 205 E HA 0.443 4.745 4.350 -0.081 0.000 0.258 205 E C -0.788 175.786 176.600 -0.042 0.000 0.879 205 E CA -0.608 55.773 56.400 -0.032 0.000 0.754 205 E CB 2.081 31.772 29.700 -0.016 0.000 1.162 205 E HN 0.541 nan 8.360 nan 0.000 0.419 206 L N 0.915 122.092 121.223 -0.076 0.000 2.327 206 L HA 0.751 5.043 4.340 -0.081 0.000 0.258 206 L C -1.127 175.666 176.870 -0.128 0.000 1.024 206 L CA -0.729 54.059 54.840 -0.087 0.000 0.825 206 L CB 1.913 43.920 42.059 -0.087 0.000 1.386 206 L HN 0.428 nan 8.230 nan 0.000 0.417 207 I N 1.224 121.727 120.570 -0.111 0.000 2.730 207 I HA 0.600 4.722 4.170 -0.081 0.000 0.298 207 I C -1.164 174.890 176.117 -0.105 0.000 1.089 207 I CA -0.668 60.555 61.300 -0.128 0.000 1.041 207 I CB 2.364 40.317 38.000 -0.079 0.000 1.235 207 I HN 0.727 nan 8.210 nan 0.000 0.423 208 K N 5.176 125.506 120.400 -0.118 0.000 2.581 208 K HA 0.352 4.623 4.320 -0.081 0.000 0.249 208 K C -1.171 175.422 176.600 -0.011 0.000 0.966 208 K CA -0.688 55.564 56.287 -0.058 0.000 0.811 208 K CB 1.398 33.852 32.500 -0.075 0.000 1.223 208 K HN 0.506 nan 8.250 nan 0.000 0.438 209 R N 6.456 126.986 120.500 0.051 0.000 2.207 209 R HA 0.297 4.589 4.340 -0.081 0.000 0.334 209 R C -0.437 175.966 176.300 0.172 0.000 1.013 209 R CA -0.550 55.618 56.100 0.114 0.000 0.858 209 R CB 0.461 30.826 30.300 0.109 0.000 1.094 209 R HN 0.551 nan 8.270 nan 0.000 0.457 210 I N 3.620 124.333 120.570 0.238 0.000 2.505 210 I HA 0.098 4.219 4.170 -0.081 0.000 0.287 210 I C 0.169 176.581 176.117 0.492 0.000 1.104 210 I CA 0.275 61.747 61.300 0.286 0.000 1.387 210 I CB 0.349 38.431 38.000 0.136 0.000 1.404 210 I HN 0.644 nan 8.210 nan 0.000 0.528 211 E N 8.616 129.053 120.200 0.396 0.000 2.212 211 E HA 0.526 4.827 4.350 -0.081 0.000 0.268 211 E C -2.397 174.430 176.600 0.378 0.000 0.902 211 E CA -1.756 54.838 56.400 0.323 0.000 0.779 211 E CB 1.660 31.461 29.700 0.168 0.000 1.172 211 E HN 0.345 nan 8.360 nan 0.000 0.409 212 P HA 0.205 nan 4.420 nan 0.000 0.279 212 P C -0.422 176.937 177.300 0.098 0.000 1.239 212 P CA -0.314 62.857 63.100 0.119 0.000 0.789 212 P CB 0.943 32.464 31.700 -0.297 0.000 0.933 213 R N 0.000 120.577 120.500 0.129 0.000 2.786 213 R HA 0.000 4.292 4.340 -0.081 0.000 0.208 213 R CA 0.000 56.148 56.100 0.080 0.000 0.921 213 R CB 0.000 30.350 30.300 0.084 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535