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 1m4l_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.636 177.584 0.086 0.000 1.274 1 A CA 0.000 52.089 52.037 0.086 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 R N 0.353 120.890 120.500 0.062 0.000 2.246 2 R HA 0.248 4.630 4.340 0.070 0.000 0.199 2 R C 0.422 176.745 176.300 0.039 0.000 0.984 2 R CA 1.218 57.343 56.100 0.042 0.000 1.015 2 R CB 0.522 30.839 30.300 0.028 0.000 0.930 2 R HN 0.498 nan 8.270 nan 0.000 0.475 3 S N -1.290 114.449 115.700 0.066 0.000 2.607 3 S HA 0.124 4.636 4.470 0.070 0.000 0.273 3 S C 0.799 175.467 174.600 0.114 0.000 1.148 3 S CA -0.436 57.797 58.200 0.056 0.000 0.833 3 S CB 1.743 64.971 63.200 0.047 0.000 1.130 3 S HN 0.211 nan 8.310 nan 0.000 0.470 4 T N 0.501 115.110 114.554 0.092 0.000 3.072 4 T HA 0.019 4.411 4.350 0.070 0.000 0.266 4 T C 0.957 175.844 174.700 0.313 0.000 1.127 4 T CA 1.333 63.553 62.100 0.201 0.000 1.107 4 T CB -0.815 68.132 68.868 0.132 0.000 0.910 4 T HN 0.632 nan 8.240 nan 0.000 0.513 5 N N 1.135 119.960 118.700 0.209 0.000 2.463 5 N HA 0.019 4.801 4.740 0.070 0.000 0.181 5 N C 1.491 177.125 175.510 0.206 0.000 1.078 5 N CA 1.100 54.274 53.050 0.206 0.000 0.902 5 N CB 0.100 38.659 38.487 0.120 0.000 0.970 5 N HN 0.666 nan 8.380 nan 0.000 0.451 6 T N -2.750 111.916 114.554 0.186 0.000 3.044 6 T HA 0.145 4.537 4.350 0.070 0.000 0.260 6 T C 0.210 174.991 174.700 0.134 0.000 1.019 6 T CA -0.564 61.619 62.100 0.139 0.000 0.921 6 T CB -0.394 68.527 68.868 0.088 0.000 1.053 6 T HN 0.005 nan 8.240 nan 0.000 0.533 7 F N 3.643 123.581 119.950 -0.020 0.000 2.529 7 F HA 0.400 4.966 4.527 0.065 0.000 0.365 7 F C 0.434 176.070 175.800 -0.274 0.000 1.102 7 F CA -0.843 57.033 58.000 -0.206 0.000 1.271 7 F CB 0.487 39.266 39.000 -0.368 0.000 1.120 7 F HN 0.016 nan 8.300 nan 0.000 0.579 8 N N 5.374 123.698 118.700 -0.627 0.000 2.469 8 N HA 0.030 4.812 4.740 0.070 0.000 0.239 8 N C -0.098 175.258 175.510 -0.257 0.000 1.053 8 N CA 0.020 52.895 53.050 -0.292 0.000 0.937 8 N CB -0.052 38.306 38.487 -0.215 0.000 1.163 8 N HN 0.598 nan 8.380 nan 0.000 0.509 9 Y N 1.424 121.809 120.300 0.142 0.000 2.583 9 Y HA 0.140 4.734 4.550 0.073 0.000 0.293 9 Y C 1.738 177.681 175.900 0.071 0.000 1.157 9 Y CA 0.422 58.660 58.100 0.231 0.000 1.315 9 Y CB 0.320 38.980 38.460 0.333 0.000 1.021 9 Y HN 0.652 nan 8.280 nan 0.000 0.536 10 A N -0.780 122.094 122.820 0.091 0.000 2.577 10 A HA 0.336 4.698 4.320 0.070 0.000 0.280 10 A C 0.603 178.076 177.584 -0.185 0.000 1.331 10 A CA 0.278 52.289 52.037 -0.043 0.000 0.935 10 A CB -0.151 18.840 19.000 -0.014 0.000 1.082 10 A HN 0.149 nan 8.150 nan 0.000 0.525 11 T N -1.727 112.667 114.554 -0.267 0.000 2.864 11 T HA 0.562 4.954 4.350 0.070 0.000 0.299 11 T C -1.578 172.802 174.700 -0.533 0.000 1.166 11 T CA -0.379 61.477 62.100 -0.406 0.000 1.007 11 T CB 0.678 69.331 68.868 -0.358 0.000 1.219 11 T HN 0.130 nan 8.240 nan 0.000 0.506 12 Y N 2.318 122.472 120.300 -0.245 0.000 2.299 12 Y HA 0.483 5.074 4.550 0.068 0.000 0.326 12 Y C 1.174 176.807 175.900 -0.444 0.000 1.164 12 Y CA -0.325 57.654 58.100 -0.202 0.000 1.234 12 Y CB 0.718 39.178 38.460 0.000 0.000 1.219 12 Y HN 0.504 nan 8.280 nan 0.000 0.497 13 H N -0.253 118.859 119.070 0.071 0.000 2.771 13 H HA 0.350 4.947 4.556 0.069 0.000 0.367 13 H C -0.145 175.110 175.328 -0.122 0.000 1.172 13 H CA -0.615 55.418 56.048 -0.025 0.000 1.186 13 H CB 1.950 31.729 29.762 0.028 0.000 1.790 13 H HN 0.671 nan 8.280 nan 0.000 0.556 14 T N -1.568 112.895 114.554 -0.151 0.000 2.816 14 T HA 0.150 4.542 4.350 0.070 0.000 0.282 14 T C 1.616 176.238 174.700 -0.131 0.000 0.993 14 T CA -0.776 60.988 62.100 -0.560 0.000 0.994 14 T CB 0.802 69.376 68.868 -0.490 0.000 1.025 14 T HN 0.531 nan 8.240 nan 0.000 0.529 15 L N 0.067 121.181 121.223 -0.183 0.000 2.012 15 L HA -0.111 4.271 4.340 0.070 0.000 0.210 15 L C 2.108 178.875 176.870 -0.172 0.000 1.073 15 L CA 1.988 56.794 54.840 -0.057 0.000 0.748 15 L CB -0.588 41.396 42.059 -0.124 0.000 0.891 15 L HN 0.674 nan 8.230 nan 0.000 0.431 16 D N -0.024 120.302 120.400 -0.124 0.000 2.144 16 D HA -0.212 4.470 4.640 0.070 0.000 0.199 16 D C 2.107 178.449 176.300 0.070 0.000 0.984 16 D CA 1.464 55.452 54.000 -0.020 0.000 0.834 16 D CB -0.047 40.745 40.800 -0.013 0.000 0.955 16 D HN 0.528 nan 8.370 nan 0.000 0.465 17 E N 0.037 120.275 120.200 0.063 0.000 2.106 17 E HA -0.087 4.305 4.350 0.070 0.000 0.192 17 E C 2.295 179.018 176.600 0.204 0.000 0.984 17 E CA 0.431 56.910 56.400 0.132 0.000 0.806 17 E CB 0.043 29.819 29.700 0.127 0.000 0.750 17 E HN 0.317 nan 8.360 nan 0.000 0.458 18 I N 0.149 120.832 120.570 0.189 0.000 2.353 18 I HA -0.234 3.978 4.170 0.070 0.000 0.248 18 I C 1.921 178.265 176.117 0.378 0.000 1.119 18 I CA 0.759 62.195 61.300 0.226 0.000 1.417 18 I CB -0.131 37.979 38.000 0.183 0.000 1.078 18 I HN 0.117 nan 8.210 nan 0.000 0.421 19 Y N 1.069 121.458 120.300 0.148 0.000 2.242 19 Y HA -0.221 4.349 4.550 0.034 0.000 0.291 19 Y C 2.357 178.290 175.900 0.055 0.000 1.137 19 Y CA 0.732 58.910 58.100 0.131 0.000 1.181 19 Y CB -0.909 37.664 38.460 0.189 0.000 0.989 19 Y HN 0.220 nan 8.280 nan 0.000 0.527 20 D N -0.690 119.847 120.400 0.229 0.000 2.144 20 D HA -0.187 4.496 4.640 0.070 0.000 0.199 20 D C 2.128 178.460 176.300 0.055 0.000 0.984 20 D CA 0.877 54.945 54.000 0.114 0.000 0.834 20 D CB -0.731 40.139 40.800 0.118 0.000 0.955 20 D HN 0.321 nan 8.370 nan 0.000 0.465 21 F N 1.074 120.984 119.950 -0.067 0.000 2.126 21 F HA -0.199 4.367 4.527 0.064 0.000 0.299 21 F C 2.265 177.951 175.800 -0.189 0.000 1.096 21 F CA 1.343 59.203 58.000 -0.233 0.000 1.255 21 F CB -0.219 38.453 39.000 -0.547 0.000 0.997 21 F HN -0.156 nan 8.300 nan 0.000 0.479 22 M N 0.187 119.676 119.600 -0.185 0.000 2.108 22 M HA -0.239 4.283 4.480 0.070 0.000 0.261 22 M C 1.706 177.785 176.300 -0.368 0.000 1.066 22 M CA 1.899 57.009 55.300 -0.317 0.000 1.107 22 M CB -0.649 31.826 32.600 -0.208 0.000 1.356 22 M HN 0.106 nan 8.290 nan 0.000 0.406 23 D N 0.531 120.767 120.400 -0.273 0.000 2.144 23 D HA -0.062 4.620 4.640 0.070 0.000 0.200 23 D C 2.092 178.253 176.300 -0.232 0.000 0.978 23 D CA 1.148 55.007 54.000 -0.235 0.000 0.833 23 D CB -0.287 40.417 40.800 -0.160 0.000 0.961 23 D HN 0.329 nan 8.370 nan 0.000 0.470 24 L N 0.148 121.218 121.223 -0.256 0.000 2.046 24 L HA -0.170 4.212 4.340 0.070 0.000 0.208 24 L C 2.429 179.126 176.870 -0.288 0.000 1.077 24 L CA 0.588 55.284 54.840 -0.239 0.000 0.747 24 L CB -0.376 41.555 42.059 -0.213 0.000 0.896 24 L HN 0.050 nan 8.230 nan 0.000 0.432 25 L N -0.782 120.166 121.223 -0.459 0.000 2.046 25 L HA -0.156 4.226 4.340 0.070 0.000 0.208 25 L C 2.378 179.133 176.870 -0.192 0.000 1.077 25 L CA 1.467 56.093 54.840 -0.356 0.000 0.747 25 L CB -0.260 41.449 42.059 -0.583 0.000 0.896 25 L HN -0.071 nan 8.230 nan 0.000 0.432 26 V N -0.177 119.592 119.914 -0.241 0.000 2.343 26 V HA -0.291 3.871 4.120 0.070 0.000 0.247 26 V C 2.715 178.720 176.094 -0.148 0.000 1.051 26 V CA 1.619 63.805 62.300 -0.191 0.000 1.036 26 V CB -1.216 30.476 31.823 -0.218 0.000 0.654 26 V HN 0.590 nan 8.190 nan 0.000 0.451 27 A N -0.558 122.167 122.820 -0.157 0.000 1.969 27 A HA -0.199 4.163 4.320 0.070 0.000 0.218 27 A C 2.141 179.632 177.584 -0.155 0.000 1.169 27 A CA 1.670 53.626 52.037 -0.135 0.000 0.635 27 A CB -0.348 18.578 19.000 -0.123 0.000 0.810 27 A HN 0.637 nan 8.150 nan 0.000 0.445 28 E N -1.281 118.803 120.200 -0.193 0.000 2.230 28 E HA -0.021 4.371 4.350 0.070 0.000 0.192 28 E C -0.041 176.221 176.600 -0.563 0.000 0.987 28 E CA 0.549 56.744 56.400 -0.341 0.000 0.841 28 E CB 0.078 29.579 29.700 -0.331 0.000 0.783 28 E HN 0.672 nan 8.360 nan 0.000 0.481 29 H N -0.427 118.590 119.070 -0.089 0.000 2.616 29 H HA 0.127 4.724 4.556 0.069 0.000 0.229 29 H C -1.964 173.310 175.328 -0.091 0.000 1.418 29 H CA -1.268 54.740 56.048 -0.067 0.000 1.248 29 H CB 0.848 30.584 29.762 -0.044 0.000 1.822 29 H HN 0.135 nan 8.280 nan 0.000 0.522 30 P HA -0.102 nan 4.420 nan 0.000 0.226 30 P C 1.170 178.441 177.300 -0.049 0.000 1.153 30 P CA 0.818 63.882 63.100 -0.060 0.000 0.777 30 P CB 0.588 32.247 31.700 -0.069 0.000 0.794 31 Q N -1.074 118.712 119.800 -0.023 0.000 2.432 31 Q HA 0.060 4.442 4.340 0.070 0.000 0.205 31 Q C 1.742 177.709 176.000 -0.055 0.000 0.945 31 Q CA 0.542 56.327 55.803 -0.030 0.000 0.924 31 Q CB -0.309 28.425 28.738 -0.007 0.000 1.016 31 Q HN 0.285 nan 8.270 nan 0.000 0.503 32 L N -1.258 119.934 121.223 -0.051 0.000 2.653 32 L HA 0.286 4.668 4.340 0.070 0.000 0.230 32 L C 0.069 176.848 176.870 -0.153 0.000 1.055 32 L CA 0.237 55.022 54.840 -0.092 0.000 0.880 32 L CB 1.164 43.202 42.059 -0.035 0.000 1.195 32 L HN -0.082 nan 8.230 nan 0.000 0.492 33 V N -0.194 119.601 119.914 -0.199 0.000 2.876 33 V HA 0.846 5.008 4.120 0.070 0.000 0.312 33 V C -1.132 174.776 176.094 -0.310 0.000 1.085 33 V CA 0.192 62.240 62.300 -0.420 0.000 0.945 33 V CB 2.237 33.620 31.823 -0.734 0.000 1.017 33 V HN 0.336 nan 8.190 nan 0.000 0.428 34 S N 4.371 119.867 115.700 -0.341 0.000 2.569 34 S HA 0.642 5.154 4.470 0.070 0.000 0.280 34 S C -1.074 173.390 174.600 -0.227 0.000 1.111 34 S CA -0.895 57.172 58.200 -0.223 0.000 0.887 34 S CB 1.900 65.021 63.200 -0.132 0.000 1.095 34 S HN 1.004 nan 8.310 nan 0.000 0.476 35 K N 1.959 122.246 120.400 -0.188 0.000 2.265 35 K HA 0.573 4.935 4.320 0.070 0.000 0.267 35 K C -1.388 175.168 176.600 -0.074 0.000 0.994 35 K CA -0.703 55.469 56.287 -0.192 0.000 0.860 35 K CB 0.551 32.849 32.500 -0.336 0.000 1.099 35 K HN 0.720 nan 8.250 nan 0.000 0.448 36 L N 3.745 124.979 121.223 0.020 0.000 2.317 36 L HA 0.377 4.759 4.340 0.070 0.000 0.281 36 L C -0.232 176.744 176.870 0.177 0.000 1.024 36 L CA -0.881 54.025 54.840 0.109 0.000 0.810 36 L CB 1.820 43.971 42.059 0.154 0.000 1.240 36 L HN 0.642 nan 8.230 nan 0.000 0.427 37 Q N 3.148 123.061 119.800 0.188 0.000 2.340 37 Q HA 0.339 4.721 4.340 0.070 0.000 0.259 37 Q C 0.382 176.426 176.000 0.073 0.000 0.964 37 Q CA -0.366 55.528 55.803 0.153 0.000 0.900 37 Q CB 1.369 30.192 28.738 0.141 0.000 1.228 37 Q HN 0.781 nan 8.270 nan 0.000 0.449 38 I N 0.415 120.997 120.570 0.021 0.000 3.956 38 I HA 0.583 4.795 4.170 0.070 0.000 0.333 38 I C 0.555 176.695 176.117 0.039 0.000 1.302 38 I CA -0.044 61.273 61.300 0.027 0.000 1.122 38 I CB 0.720 38.672 38.000 -0.079 0.000 1.013 38 I HN 0.563 nan 8.210 nan 0.000 0.405 39 G N 0.958 109.759 108.800 0.002 0.000 2.325 39 G HA2 0.515 4.518 3.960 0.070 0.000 0.295 39 G HA3 0.515 4.518 3.960 0.070 0.000 0.295 39 G C -1.643 173.235 174.900 -0.035 0.000 1.274 39 G CA -1.118 43.982 45.100 -0.001 0.000 0.857 39 G HN 0.126 nan 8.290 nan 0.000 0.499 40 R N -0.130 120.357 120.500 -0.021 0.000 2.686 40 R HA 0.672 5.054 4.340 0.070 0.000 0.283 40 R C 0.507 176.811 176.300 0.007 0.000 0.978 40 R CA -0.358 55.727 56.100 -0.026 0.000 0.897 40 R CB 2.094 32.379 30.300 -0.027 0.000 1.192 40 R HN 0.873 nan 8.270 nan 0.000 0.457 41 S N 0.850 116.568 115.700 0.029 0.000 2.617 41 S HA -0.040 4.472 4.470 0.070 0.000 0.259 41 S C 1.054 175.706 174.600 0.087 0.000 1.301 41 S CA -0.371 57.877 58.200 0.080 0.000 0.984 41 S CB 0.308 63.574 63.200 0.109 0.000 0.954 41 S HN 0.716 nan 8.310 nan 0.000 0.572 42 Y N 1.024 121.335 120.300 0.019 0.000 2.151 42 Y HA -0.124 4.470 4.550 0.072 0.000 0.284 42 Y C 2.081 177.989 175.900 0.012 0.000 1.166 42 Y CA 2.265 60.372 58.100 0.012 0.000 1.163 42 Y CB -0.280 38.189 38.460 0.014 0.000 0.974 42 Y HN 0.808 nan 8.280 nan 0.000 0.511 43 E N -0.798 119.455 120.200 0.088 0.000 2.445 43 E HA 0.170 4.562 4.350 0.070 0.000 0.189 43 E C 1.171 177.765 176.600 -0.009 0.000 1.069 43 E CA 0.423 56.834 56.400 0.018 0.000 0.871 43 E CB -0.115 29.644 29.700 0.098 0.000 0.991 43 E HN 0.647 nan 8.360 nan 0.000 0.481 44 G N 2.182 110.969 108.800 -0.022 0.000 2.141 44 G HA2 -0.315 3.687 3.960 0.070 0.000 0.242 44 G HA3 -0.315 3.687 3.960 0.070 0.000 0.242 44 G C 0.153 175.058 174.900 0.008 0.000 0.982 44 G CA -0.216 44.871 45.100 -0.021 0.000 0.662 44 G HN 0.185 nan 8.290 nan 0.000 0.527 45 R N 1.020 121.542 120.500 0.036 0.000 2.441 45 R HA 0.432 4.814 4.340 0.070 0.000 0.284 45 R C -2.258 174.044 176.300 0.002 0.000 1.070 45 R CA -1.581 54.555 56.100 0.061 0.000 1.047 45 R CB 0.693 31.060 30.300 0.112 0.000 1.016 45 R HN 0.127 nan 8.270 nan 0.000 0.477 46 P HA 0.065 nan 4.420 nan 0.000 0.271 46 P C -0.472 176.576 177.300 -0.419 0.000 1.218 46 P CA 0.251 63.130 63.100 -0.368 0.000 0.780 46 P CB 0.561 31.781 31.700 -0.799 0.000 0.901 47 I N 3.301 123.651 120.570 -0.365 0.000 2.330 47 I HA 0.261 4.473 4.170 0.070 0.000 0.289 47 I C -0.269 175.707 176.117 -0.236 0.000 1.001 47 I CA -0.671 60.514 61.300 -0.193 0.000 1.193 47 I CB 0.447 38.428 38.000 -0.033 0.000 1.345 47 I HN 0.225 nan 8.210 nan 0.000 0.461 48 Y N 5.212 125.475 120.300 -0.060 0.000 2.409 48 Y HA 0.608 5.189 4.550 0.051 0.000 0.339 48 Y C 0.025 175.894 175.900 -0.052 0.000 1.033 48 Y CA -1.096 56.936 58.100 -0.113 0.000 1.094 48 Y CB 1.884 40.184 38.460 -0.266 0.000 1.210 48 Y HN 0.142 nan 8.280 nan 0.000 0.456 49 V N 4.668 124.663 119.914 0.135 0.000 2.555 49 V HA 0.428 4.590 4.120 0.070 0.000 0.302 49 V C -0.380 175.743 176.094 0.047 0.000 1.038 49 V CA -1.080 61.268 62.300 0.080 0.000 0.887 49 V CB 1.994 33.861 31.823 0.073 0.000 0.991 49 V HN 0.556 nan 8.190 nan 0.000 0.434 50 L N 4.269 125.508 121.223 0.027 0.000 2.289 50 L HA 0.539 4.921 4.340 0.070 0.000 0.285 50 L C 0.118 176.894 176.870 -0.157 0.000 1.049 50 L CA -0.284 54.480 54.840 -0.128 0.000 0.804 50 L CB 1.193 43.173 42.059 -0.131 0.000 1.195 50 L HN 0.581 nan 8.230 nan 0.000 0.428 51 K N 3.588 123.784 120.400 -0.340 0.000 2.265 51 K HA 0.458 4.820 4.320 0.070 0.000 0.267 51 K C -1.459 174.807 176.600 -0.558 0.000 0.994 51 K CA -0.482 55.511 56.287 -0.490 0.000 0.860 51 K CB 0.816 33.068 32.500 -0.413 0.000 1.099 51 K HN 0.241 nan 8.250 nan 0.000 0.448 52 F N 2.215 121.994 119.950 -0.285 0.000 2.411 52 F HA 0.380 4.950 4.527 0.071 0.000 0.352 52 F C 0.374 176.017 175.800 -0.262 0.000 1.123 52 F CA -0.377 57.502 58.000 -0.203 0.000 1.044 52 F CB 1.998 40.928 39.000 -0.117 0.000 1.135 52 F HN 0.405 nan 8.300 nan 0.000 0.461 53 S N 0.624 116.256 115.700 -0.114 0.000 2.537 53 S HA 0.425 4.937 4.470 0.070 0.000 0.271 53 S C 0.158 174.655 174.600 -0.172 0.000 1.148 53 S CA -0.295 57.820 58.200 -0.142 0.000 0.868 53 S CB 1.318 64.445 63.200 -0.123 0.000 1.115 53 S HN 0.715 nan 8.310 nan 0.000 0.461 54 T N 0.358 114.805 114.554 -0.178 0.000 3.092 54 T HA 0.635 5.027 4.350 0.070 0.000 0.258 54 T C 1.018 175.666 174.700 -0.086 0.000 1.031 54 T CA 0.589 62.586 62.100 -0.170 0.000 0.925 54 T CB -0.100 68.646 68.868 -0.202 0.000 1.036 54 T HN 1.604 nan 8.240 nan 0.000 0.544 55 G N -0.462 108.298 108.800 -0.067 0.000 2.278 55 G HA2 0.485 4.487 3.960 0.070 0.000 0.265 55 G HA3 0.485 4.487 3.960 0.070 0.000 0.265 55 G C -0.011 174.876 174.900 -0.022 0.000 1.329 55 G CA -0.161 44.917 45.100 -0.037 0.000 1.017 55 G HN 1.631 nan 8.290 nan 0.000 0.472 56 G N -1.736 107.055 108.800 -0.014 0.000 2.757 56 G HA2 0.461 4.463 3.960 0.070 0.000 0.638 56 G HA3 0.461 4.463 3.960 0.070 0.000 0.638 56 G C 0.098 174.996 174.900 -0.004 0.000 1.344 56 G CA 0.887 45.982 45.100 -0.009 0.000 0.855 56 G HN 2.552 nan 8.290 nan 0.000 0.537 57 S N -0.372 115.324 115.700 -0.007 0.000 2.774 57 S HA 0.547 5.059 4.470 0.070 0.000 0.297 57 S C 0.329 174.910 174.600 -0.032 0.000 1.143 57 S CA 0.599 58.790 58.200 -0.014 0.000 1.090 57 S CB 1.175 64.364 63.200 -0.019 0.000 1.019 57 S HN 2.180 nan 8.310 nan 0.000 0.482 58 N N 2.211 120.887 118.700 -0.040 0.000 2.725 58 N HA -0.163 4.619 4.740 0.070 0.000 0.251 58 N C -0.169 175.313 175.510 -0.046 0.000 1.031 58 N CA 0.611 53.591 53.050 -0.117 0.000 0.720 58 N CB -1.074 37.277 38.487 -0.226 0.000 0.930 58 N HN 0.787 nan 8.380 nan 0.000 0.543 59 R N 0.247 120.761 120.500 0.024 0.000 2.758 59 R HA 0.059 4.442 4.340 0.070 0.000 0.263 59 R C -1.927 174.422 176.300 0.080 0.000 1.010 59 R CA -0.654 55.470 56.100 0.040 0.000 1.114 59 R CB 0.041 30.364 30.300 0.039 0.000 0.985 59 R HN 0.161 nan 8.270 nan 0.000 0.439 60 P HA 0.029 nan 4.420 nan 0.000 0.267 60 P C -1.310 176.037 177.300 0.077 0.000 1.200 60 P CA 0.262 63.407 63.100 0.075 0.000 0.772 60 P CB 0.911 32.653 31.700 0.069 0.000 0.855 61 A N 2.966 125.797 122.820 0.019 0.000 2.469 61 A HA 0.738 5.100 4.320 0.070 0.000 0.299 61 A C -1.183 176.553 177.584 0.253 0.000 1.098 61 A CA -0.565 51.481 52.037 0.016 0.000 0.737 61 A CB 1.123 19.826 19.000 -0.495 0.000 1.312 61 A HN 0.330 nan 8.150 nan 0.000 0.414 62 I N 1.289 122.124 120.570 0.442 0.000 2.404 62 I HA 0.292 4.504 4.170 0.070 0.000 0.293 62 I C -0.534 176.060 176.117 0.795 0.000 0.992 62 I CA -0.770 60.867 61.300 0.561 0.000 1.149 62 I CB 1.371 39.572 38.000 0.335 0.000 1.315 62 I HN 0.820 nan 8.210 nan 0.000 0.446 63 W N 8.285 129.913 121.300 0.546 0.000 2.433 63 W HA 0.619 5.320 4.660 0.067 0.000 0.315 63 W C -1.621 174.956 176.519 0.096 0.000 1.087 63 W CA -0.601 56.891 57.345 0.244 0.000 1.205 63 W CB 1.505 30.784 29.460 -0.301 0.000 1.288 63 W HN 0.325 nan 8.180 nan 0.000 0.504 64 I N 5.634 125.854 120.570 -0.584 0.000 2.478 64 I HA 0.127 4.340 4.170 0.070 0.000 0.287 64 I C -0.918 174.804 176.117 -0.658 0.000 1.042 64 I CA -0.609 60.474 61.300 -0.362 0.000 1.067 64 I CB 2.042 40.073 38.000 0.052 0.000 1.233 64 I HN 0.346 nan 8.210 nan 0.000 0.431 65 D N 6.527 126.711 120.400 -0.361 0.000 2.342 65 D HA 0.791 5.474 4.640 0.070 0.000 0.243 65 D C -1.028 175.270 176.300 -0.003 0.000 1.019 65 D CA -0.509 53.408 54.000 -0.139 0.000 0.864 65 D CB 2.048 42.966 40.800 0.195 0.000 1.315 65 D HN 0.230 nan 8.370 nan 0.000 0.468 66 L N 0.409 121.623 121.223 -0.015 0.000 2.350 66 L HA 0.726 5.109 4.340 0.070 0.000 0.260 66 L C 1.116 177.962 176.870 -0.040 0.000 1.015 66 L CA -0.607 54.213 54.840 -0.034 0.000 0.821 66 L CB 2.192 44.215 42.059 -0.059 0.000 1.370 66 L HN 0.837 nan 8.230 nan 0.000 0.416 67 G N 0.774 109.540 108.800 -0.057 0.000 2.153 67 G HA2 -0.301 3.701 3.960 0.070 0.000 0.252 67 G HA3 -0.301 3.701 3.960 0.070 0.000 0.252 67 G C 0.825 175.734 174.900 0.015 0.000 0.994 67 G CA 0.694 45.781 45.100 -0.021 0.000 0.698 67 G HN 0.699 nan 8.290 nan 0.000 0.521 68 I N -0.288 120.250 120.570 -0.054 0.000 2.361 68 I HA -0.014 4.198 4.170 0.070 0.000 0.251 68 I C 1.189 177.331 176.117 0.041 0.000 1.133 68 I CA 0.996 62.296 61.300 -0.000 0.000 1.413 68 I CB 0.074 38.072 38.000 -0.003 0.000 1.073 68 I HN 0.454 nan 8.210 nan 0.000 0.424 69 H N -0.403 118.720 119.070 0.089 0.000 2.597 69 H HA 0.148 4.746 4.556 0.069 0.000 0.303 69 H C 1.436 176.851 175.328 0.145 0.000 1.057 69 H CA -0.096 56.022 56.048 0.115 0.000 1.261 69 H CB 1.098 30.940 29.762 0.134 0.000 1.397 69 H HN 0.172 nan 8.280 nan 0.000 0.461 70 S N 3.550 119.449 115.700 0.332 0.000 2.402 70 S HA -0.221 4.291 4.470 0.070 0.000 0.229 70 S C 1.901 176.795 174.600 0.490 0.000 1.021 70 S CA 0.811 59.273 58.200 0.437 0.000 0.974 70 S CB -0.101 63.420 63.200 0.536 0.000 0.800 70 S HN 0.730 nan 8.310 nan 0.000 0.484 71 R N 1.762 122.401 120.500 0.232 0.000 2.316 71 R HA 0.127 4.509 4.340 0.070 0.000 0.202 71 R C 0.170 176.523 176.300 0.089 0.000 1.029 71 R CA 0.762 56.874 56.100 0.021 0.000 1.018 71 R CB -0.572 29.543 30.300 -0.308 0.000 0.888 71 R HN 0.412 nan 8.270 nan 0.000 0.471 72 E N 0.951 121.323 120.200 0.286 0.000 2.110 72 E HA -0.024 4.368 4.350 0.070 0.000 0.300 72 E C -0.317 176.555 176.600 0.453 0.000 1.278 72 E CA -0.515 56.127 56.400 0.402 0.000 1.365 72 E CB 0.015 29.952 29.700 0.394 0.000 1.283 72 E HN 0.362 nan 8.360 nan 0.000 0.490 73 W N 0.532 121.927 121.300 0.158 0.000 2.392 73 W HA -0.141 4.564 4.660 0.075 0.000 0.279 73 W C 1.773 178.440 176.519 0.247 0.000 1.225 73 W CA 0.102 57.529 57.345 0.138 0.000 1.233 73 W CB -0.364 28.979 29.460 -0.194 0.000 1.122 73 W HN 0.432 nan 8.180 nan 0.000 0.561 74 I N 1.049 121.905 120.570 0.476 0.000 2.454 74 I HA -0.260 3.952 4.170 0.070 0.000 0.254 74 I C 2.521 178.774 176.117 0.227 0.000 1.156 74 I CA 2.302 63.839 61.300 0.395 0.000 1.433 74 I CB -0.837 37.344 38.000 0.301 0.000 1.082 74 I HN 0.010 nan 8.210 nan 0.000 0.432 75 T N -2.174 112.501 114.554 0.201 0.000 2.770 75 T HA -0.177 4.215 4.350 0.070 0.000 0.263 75 T C 1.822 176.519 174.700 -0.006 0.000 1.039 75 T CA 1.290 63.432 62.100 0.071 0.000 1.142 75 T CB -0.535 68.379 68.868 0.076 0.000 0.868 75 T HN 0.356 nan 8.240 nan 0.000 0.435 76 Q N 1.581 121.386 119.800 0.008 0.000 2.124 76 Q HA 0.240 4.623 4.340 0.070 0.000 0.202 76 Q C 2.678 178.663 176.000 -0.025 0.000 0.977 76 Q CA 1.672 57.419 55.803 -0.093 0.000 0.850 76 Q CB -0.766 27.794 28.738 -0.297 0.000 0.901 76 Q HN 0.742 nan 8.270 nan 0.000 0.429 77 A N -0.097 122.779 122.820 0.093 0.000 1.933 77 A HA -0.177 4.185 4.320 0.070 0.000 0.218 77 A C 2.221 179.814 177.584 0.014 0.000 1.175 77 A CA 1.829 53.931 52.037 0.109 0.000 0.628 77 A CB -0.872 18.230 19.000 0.170 0.000 0.814 77 A HN 0.358 nan 8.150 nan 0.000 0.444 78 T N -0.287 114.213 114.554 -0.090 0.000 2.821 78 T HA -0.028 4.364 4.350 0.070 0.000 0.267 78 T C 1.937 176.350 174.700 -0.478 0.000 1.046 78 T CA 1.371 63.286 62.100 -0.308 0.000 1.139 78 T CB -0.512 68.105 68.868 -0.420 0.000 0.871 78 T HN 0.584 nan 8.240 nan 0.000 0.454 79 G N 0.946 109.542 108.800 -0.340 0.000 2.418 79 G HA2 -0.157 3.845 3.960 0.070 0.000 0.217 79 G HA3 -0.157 3.845 3.960 0.070 0.000 0.217 79 G C 1.692 176.516 174.900 -0.126 0.000 1.158 79 G CA 0.742 45.692 45.100 -0.250 0.000 0.771 79 G HN 0.427 nan 8.290 nan 0.000 0.545 80 V N -0.517 119.321 119.914 -0.128 0.000 2.343 80 V HA -0.162 4.000 4.120 0.070 0.000 0.247 80 V C 2.245 178.274 176.094 -0.107 0.000 1.051 80 V CA 1.875 64.009 62.300 -0.277 0.000 1.036 80 V CB -0.564 30.969 31.823 -0.484 0.000 0.654 80 V HN 0.634 nan 8.190 nan 0.000 0.451 81 W N -0.098 121.114 121.300 -0.147 0.000 2.358 81 W HA -0.180 4.521 4.660 0.068 0.000 0.303 81 W C 2.247 178.621 176.519 -0.242 0.000 1.208 81 W CA 1.420 58.667 57.345 -0.163 0.000 1.274 81 W CB -0.267 29.119 29.460 -0.122 0.000 1.138 81 W HN 0.205 nan 8.180 nan 0.000 0.515 82 F N 0.746 120.568 119.950 -0.213 0.000 2.095 82 F HA -0.190 4.379 4.527 0.070 0.000 0.298 82 F C 2.540 177.541 175.800 -1.330 0.000 1.104 82 F CA 1.430 58.948 58.000 -0.803 0.000 1.232 82 F CB -1.772 36.834 39.000 -0.656 0.000 0.987 82 F HN 0.009 nan 8.300 nan 0.000 0.475 83 A N -0.217 122.290 122.820 -0.521 0.000 1.883 83 A HA -0.267 4.095 4.320 0.070 0.000 0.217 83 A C 2.250 179.676 177.584 -0.263 0.000 1.186 83 A CA 2.174 54.031 52.037 -0.300 0.000 0.624 83 A CB -0.698 18.461 19.000 0.264 0.000 0.822 83 A HN 0.244 nan 8.150 nan 0.000 0.444 84 K N 0.259 120.532 120.400 -0.213 0.000 2.026 84 K HA -0.160 4.202 4.320 0.070 0.000 0.208 84 K C 1.985 178.233 176.600 -0.587 0.000 1.048 84 K CA 2.084 58.199 56.287 -0.287 0.000 0.929 84 K CB -0.291 32.016 32.500 -0.322 0.000 0.713 84 K HN 0.278 nan 8.250 nan 0.000 0.439 85 K N -0.218 119.599 120.400 -0.971 0.000 2.103 85 K HA -0.110 4.252 4.320 0.070 0.000 0.207 85 K C 1.797 177.912 176.600 -0.808 0.000 1.048 85 K CA 1.556 57.184 56.287 -1.097 0.000 0.930 85 K CB -0.489 31.040 32.500 -1.617 0.000 0.716 85 K HN 0.119 nan 8.250 nan 0.000 0.444 86 F N 0.860 120.288 119.950 -0.869 0.000 2.126 86 F HA -0.170 4.399 4.527 0.070 0.000 0.299 86 F C 2.505 178.143 175.800 -0.271 0.000 1.096 86 F CA 1.740 59.306 58.000 -0.724 0.000 1.255 86 F CB -1.695 36.805 39.000 -0.833 0.000 0.997 86 F HN 0.306 nan 8.300 nan 0.000 0.479 87 T N -2.763 111.719 114.554 -0.121 0.000 2.985 87 T HA -0.068 4.324 4.350 0.070 0.000 0.266 87 T C 1.621 176.203 174.700 -0.196 0.000 1.076 87 T CA 1.113 63.078 62.100 -0.223 0.000 1.135 87 T CB -0.325 68.158 68.868 -0.641 0.000 0.890 87 T HN 0.340 nan 8.240 nan 0.000 0.480 88 E N 0.986 121.055 120.200 -0.220 0.000 2.112 88 E HA -0.058 4.334 4.350 0.070 0.000 0.190 88 E C 1.512 178.067 176.600 -0.075 0.000 0.979 88 E CA 1.101 57.407 56.400 -0.157 0.000 0.814 88 E CB -0.004 29.546 29.700 -0.250 0.000 0.762 88 E HN 0.460 nan 8.360 nan 0.000 0.460 89 D N -0.485 119.864 120.400 -0.085 0.000 2.333 89 D HA -0.047 4.635 4.640 0.070 0.000 0.208 89 D C -0.135 176.317 176.300 0.254 0.000 0.984 89 D CA 0.154 54.170 54.000 0.027 0.000 0.873 89 D CB -0.020 40.730 40.800 -0.083 0.000 0.935 89 D HN 0.074 nan 8.370 nan 0.000 0.521 90 Y N 0.899 121.346 120.300 0.245 0.000 2.569 90 Y HA 0.312 4.905 4.550 0.071 0.000 0.332 90 Y C 1.531 177.485 175.900 0.090 0.000 1.120 90 Y CA 0.907 59.132 58.100 0.208 0.000 1.416 90 Y CB 0.306 38.856 38.460 0.149 0.000 1.210 90 Y HN 0.178 nan 8.280 nan 0.000 0.528 91 G N 4.284 112.711 108.800 -0.622 0.000 2.195 91 G HA2 -0.252 3.750 3.960 0.070 0.000 0.246 91 G HA3 -0.252 3.750 3.960 0.070 0.000 0.246 91 G C 0.815 175.614 174.900 -0.168 0.000 0.984 91 G CA 0.526 45.365 45.100 -0.435 0.000 0.633 91 G HN 0.558 nan 8.290 nan 0.000 0.525 92 Q N -0.509 119.245 119.800 -0.076 0.000 2.532 92 Q HA 0.155 4.537 4.340 0.070 0.000 0.247 92 Q C 0.107 176.111 176.000 0.006 0.000 0.872 92 Q CA 0.576 56.364 55.803 -0.025 0.000 0.963 92 Q CB 0.592 29.327 28.738 -0.005 0.000 1.159 92 Q HN 0.511 nan 8.270 nan 0.000 0.598 93 D N 1.725 122.158 120.400 0.054 0.000 2.317 93 D HA 0.154 4.836 4.640 0.070 0.000 0.234 93 D C -1.909 174.433 176.300 0.071 0.000 1.112 93 D CA -2.014 52.041 54.000 0.091 0.000 0.840 93 D CB 1.851 42.761 40.800 0.183 0.000 1.078 93 D HN -0.176 nan 8.370 nan 0.000 0.486 94 P HA -0.138 nan 4.420 nan 0.000 0.216 94 P C 1.200 178.511 177.300 0.018 0.000 1.150 94 P CA 0.713 63.813 63.100 0.000 0.000 0.837 94 P CB 0.273 31.969 31.700 -0.006 0.000 0.786 95 S N -1.937 113.794 115.700 0.051 0.000 2.377 95 S HA -0.108 4.404 4.470 0.070 0.000 0.223 95 S C 1.755 176.411 174.600 0.093 0.000 1.030 95 S CA 0.502 58.729 58.200 0.045 0.000 0.970 95 S CB -1.008 62.209 63.200 0.028 0.000 0.830 95 S HN -0.021 nan 8.310 nan 0.000 0.473 96 F N 2.498 122.471 119.950 0.038 0.000 2.186 96 F HA -0.024 4.544 4.527 0.069 0.000 0.299 96 F C 2.294 178.145 175.800 0.085 0.000 1.090 96 F CA 1.874 59.925 58.000 0.085 0.000 1.307 96 F CB -0.991 38.131 39.000 0.204 0.000 1.019 96 F HN 0.173 nan 8.300 nan 0.000 0.489 97 T N 0.536 115.085 114.554 -0.008 0.000 2.684 97 T HA -0.222 4.171 4.350 0.070 0.000 0.267 97 T C 2.239 176.888 174.700 -0.085 0.000 1.036 97 T CA 1.596 63.632 62.100 -0.107 0.000 1.148 97 T CB -0.874 67.871 68.868 -0.206 0.000 0.863 97 T HN 0.358 nan 8.240 nan 0.000 0.436 98 A N 0.755 123.528 122.820 -0.078 0.000 1.972 98 A HA -0.007 4.355 4.320 0.070 0.000 0.219 98 A C 2.271 179.797 177.584 -0.098 0.000 1.169 98 A CA 1.131 53.129 52.037 -0.065 0.000 0.635 98 A CB -0.735 18.236 19.000 -0.048 0.000 0.810 98 A HN 0.533 nan 8.150 nan 0.000 0.446 99 I N -1.185 119.288 120.570 -0.161 0.000 2.163 99 I HA -0.208 4.004 4.170 0.070 0.000 0.240 99 I C 2.250 178.217 176.117 -0.250 0.000 1.081 99 I CA 0.993 62.176 61.300 -0.195 0.000 1.353 99 I CB -0.201 37.674 38.000 -0.209 0.000 1.054 99 I HN 0.283 nan 8.210 nan 0.000 0.407 100 L N 0.332 121.309 121.223 -0.409 0.000 2.376 100 L HA -0.130 4.252 4.340 0.070 0.000 0.219 100 L C 1.598 178.366 176.870 -0.170 0.000 1.133 100 L CA 1.700 56.325 54.840 -0.359 0.000 0.816 100 L CB -0.787 40.936 42.059 -0.561 0.000 0.933 100 L HN 0.163 nan 8.230 nan 0.000 0.449 101 D N -1.708 118.661 120.400 -0.052 0.000 2.348 101 D HA -0.023 4.659 4.640 0.070 0.000 0.216 101 D C 1.776 178.055 176.300 -0.034 0.000 0.970 101 D CA 0.751 54.751 54.000 -0.001 0.000 0.889 101 D CB 0.481 41.305 40.800 0.040 0.000 0.912 101 D HN 0.249 nan 8.370 nan 0.000 0.524 102 S N -1.310 114.357 115.700 -0.055 0.000 2.628 102 S HA 0.284 4.796 4.470 0.070 0.000 0.246 102 S C 0.598 175.179 174.600 -0.032 0.000 1.062 102 S CA -0.226 57.952 58.200 -0.037 0.000 1.028 102 S CB 1.415 64.596 63.200 -0.033 0.000 0.985 102 S HN 0.052 nan 8.310 nan 0.000 0.551 103 M N 1.320 120.890 119.600 -0.051 0.000 2.619 103 M HA 0.464 4.986 4.480 0.070 0.000 0.297 103 M C -1.806 174.471 176.300 -0.038 0.000 1.229 103 M CA -0.758 54.529 55.300 -0.021 0.000 0.860 103 M CB 1.954 34.549 32.600 -0.008 0.000 1.741 103 M HN -0.138 nan 8.290 nan 0.000 0.462 104 D N 1.655 122.069 120.400 0.025 0.000 2.217 104 D HA 0.653 5.335 4.640 0.070 0.000 0.248 104 D C -0.886 175.446 176.300 0.054 0.000 1.008 104 D CA -0.100 53.900 54.000 -0.002 0.000 0.914 104 D CB 1.692 42.526 40.800 0.057 0.000 1.182 104 D HN 0.383 nan 8.370 nan 0.000 0.451 105 I N 1.224 121.781 120.570 -0.022 0.000 2.465 105 I HA 0.323 4.535 4.170 0.070 0.000 0.291 105 I C -0.795 175.386 176.117 0.106 0.000 1.014 105 I CA -0.770 60.597 61.300 0.112 0.000 1.093 105 I CB 1.175 39.132 38.000 -0.072 0.000 1.267 105 I HN 0.058 nan 8.210 nan 0.000 0.431 106 F N 6.646 126.801 119.950 0.342 0.000 2.426 106 F HA 0.524 5.091 4.527 0.068 0.000 0.348 106 F C -0.396 175.406 175.800 0.004 0.000 1.124 106 F CA -0.704 57.469 58.000 0.288 0.000 1.008 106 F CB 1.671 40.997 39.000 0.544 0.000 1.139 106 F HN 0.211 nan 8.300 nan 0.000 0.452 107 L N 3.884 125.208 121.223 0.168 0.000 2.343 107 L HA 0.457 4.839 4.340 0.070 0.000 0.278 107 L C -0.654 176.178 176.870 -0.064 0.000 0.996 107 L CA -0.285 54.591 54.840 0.061 0.000 0.831 107 L CB 1.540 43.824 42.059 0.375 0.000 1.232 107 L HN 0.636 nan 8.230 nan 0.000 0.413 108 E N 4.857 124.902 120.200 -0.258 0.000 2.070 108 E HA 0.256 4.648 4.350 0.070 0.000 0.261 108 E C 0.467 177.047 176.600 -0.032 0.000 0.926 108 E CA -0.161 56.166 56.400 -0.123 0.000 0.760 108 E CB 0.735 30.351 29.700 -0.140 0.000 1.133 108 E HN 0.816 nan 8.360 nan 0.000 0.420 109 I N 2.953 123.540 120.570 0.029 0.000 2.353 109 I HA -0.080 4.132 4.170 0.070 0.000 0.248 109 I C 0.361 176.459 176.117 -0.031 0.000 1.119 109 I CA 0.582 61.886 61.300 0.006 0.000 1.417 109 I CB 0.460 38.487 38.000 0.044 0.000 1.078 109 I HN 0.288 nan 8.210 nan 0.000 0.421 110 V N 0.908 120.840 119.914 0.031 0.000 2.320 110 V HA 0.135 4.297 4.120 0.070 0.000 0.268 110 V C 0.789 176.931 176.094 0.081 0.000 1.021 110 V CA -0.167 62.123 62.300 -0.016 0.000 0.813 110 V CB 0.666 32.491 31.823 0.003 0.000 1.054 110 V HN 0.146 nan 8.190 nan 0.000 0.444 111 T N 1.503 116.104 114.554 0.077 0.000 3.023 111 T HA -0.035 4.357 4.350 0.070 0.000 0.266 111 T C 1.071 175.861 174.700 0.151 0.000 1.093 111 T CA 1.205 63.391 62.100 0.143 0.000 1.129 111 T CB -0.150 68.820 68.868 0.170 0.000 0.899 111 T HN 0.517 nan 8.240 nan 0.000 0.491 112 N N 1.182 119.970 118.700 0.147 0.000 2.841 112 N HA 0.222 5.004 4.740 0.070 0.000 0.257 112 N C -2.259 173.387 175.510 0.226 0.000 1.396 112 N CA -2.354 50.809 53.050 0.188 0.000 0.823 112 N CB 1.424 40.040 38.487 0.215 0.000 1.162 112 N HN -0.031 nan 8.380 nan 0.000 0.503 113 P HA -0.018 nan 4.420 nan 0.000 0.219 113 P C 0.351 177.807 177.300 0.259 0.000 1.150 113 P CA 0.998 64.239 63.100 0.235 0.000 0.814 113 P CB 0.635 32.456 31.700 0.201 0.000 0.787 114 D N -0.085 120.448 120.400 0.222 0.000 2.123 114 D HA -0.067 4.615 4.640 0.070 0.000 0.200 114 D C 2.344 178.793 176.300 0.248 0.000 0.976 114 D CA 1.564 55.683 54.000 0.199 0.000 0.831 114 D CB -1.137 39.760 40.800 0.162 0.000 0.974 114 D HN 0.163 nan 8.370 nan 0.000 0.469 115 G N 0.210 109.205 108.800 0.325 0.000 2.418 115 G HA2 -0.279 3.723 3.960 0.070 0.000 0.217 115 G HA3 -0.279 3.723 3.960 0.070 0.000 0.217 115 G C 1.461 176.678 174.900 0.528 0.000 1.158 115 G CA 0.240 45.627 45.100 0.477 0.000 0.771 115 G HN 0.193 nan 8.290 nan 0.000 0.545 116 F N 2.466 122.599 119.950 0.304 0.000 2.102 116 F HA 0.073 4.637 4.527 0.061 0.000 0.298 116 F C 2.786 178.785 175.800 0.332 0.000 1.105 116 F CA 1.079 59.264 58.000 0.307 0.000 1.239 116 F CB -0.439 38.680 39.000 0.198 0.000 0.991 116 F HN 0.224 nan 8.300 nan 0.000 0.474 117 A N -0.539 122.436 122.820 0.259 0.000 1.972 117 A HA -0.228 4.134 4.320 0.070 0.000 0.219 117 A C 2.149 179.826 177.584 0.155 0.000 1.169 117 A CA 1.558 53.663 52.037 0.112 0.000 0.635 117 A CB -1.558 17.507 19.000 0.108 0.000 0.810 117 A HN 0.474 nan 8.150 nan 0.000 0.446 118 F N 1.696 121.669 119.950 0.038 0.000 2.234 118 F HA -0.130 4.435 4.527 0.064 0.000 0.299 118 F C 2.719 178.529 175.800 0.016 0.000 1.087 118 F CA 2.098 60.071 58.000 -0.045 0.000 1.340 118 F CB -0.411 38.454 39.000 -0.224 0.000 1.031 118 F HN 0.353 nan 8.300 nan 0.000 0.500 119 T N -3.328 111.348 114.554 0.203 0.000 2.962 119 T HA -0.184 4.208 4.350 0.070 0.000 0.270 119 T C 1.894 176.587 174.700 -0.012 0.000 1.088 119 T CA 1.569 63.737 62.100 0.114 0.000 1.127 119 T CB -0.666 68.391 68.868 0.315 0.000 0.883 119 T HN 0.408 nan 8.240 nan 0.000 0.493 120 H N 0.005 119.078 119.070 0.005 0.000 2.465 120 H HA 0.258 4.860 4.556 0.076 0.000 0.289 120 H C 2.560 177.830 175.328 -0.095 0.000 1.022 120 H CA 1.177 57.211 56.048 -0.024 0.000 1.340 120 H CB 0.172 29.828 29.762 -0.176 0.000 1.437 120 H HN 0.472 nan 8.280 nan 0.000 0.539 121 S N -0.550 115.117 115.700 -0.055 0.000 2.404 121 S HA -0.027 4.485 4.470 0.070 0.000 0.223 121 S C 1.657 176.101 174.600 -0.261 0.000 1.040 121 S CA 0.773 58.892 58.200 -0.134 0.000 0.957 121 S CB 0.429 63.550 63.200 -0.132 0.000 0.826 121 S HN 0.295 nan 8.310 nan 0.000 0.491 122 Q N -0.321 119.177 119.800 -0.503 0.000 2.519 122 Q HA 0.357 4.739 4.340 0.070 0.000 0.248 122 Q C -0.387 175.303 176.000 -0.517 0.000 0.804 122 Q CA 0.241 55.664 55.803 -0.634 0.000 0.979 122 Q CB 0.227 28.242 28.738 -1.206 0.000 1.282 122 Q HN 0.435 nan 8.270 nan 0.000 0.558 123 N N 0.645 119.025 118.700 -0.533 0.000 2.629 123 N HA 0.127 4.909 4.740 0.070 0.000 0.277 123 N C 0.025 175.490 175.510 -0.074 0.000 1.188 123 N CA 0.057 52.991 53.050 -0.193 0.000 0.835 123 N CB 1.389 39.881 38.487 0.008 0.000 1.420 123 N HN -0.161 nan 8.380 nan 0.000 0.542 124 R N 3.094 123.511 120.500 -0.138 0.000 2.159 124 R HA 0.121 4.503 4.340 0.070 0.000 0.237 124 R C 0.710 176.887 176.300 -0.205 0.000 1.131 124 R CA 1.564 57.518 56.100 -0.243 0.000 0.982 124 R CB -0.236 29.856 30.300 -0.346 0.000 0.868 124 R HN 0.701 nan 8.270 nan 0.000 0.453 125 L N -0.308 120.867 121.223 -0.080 0.000 2.653 125 L HA 0.179 4.561 4.340 0.070 0.000 0.231 125 L C 0.356 177.218 176.870 -0.013 0.000 1.153 125 L CA -0.685 54.092 54.840 -0.105 0.000 0.933 125 L CB -0.161 41.847 42.059 -0.084 0.000 1.175 125 L HN 0.219 nan 8.230 nan 0.000 0.473 126 W N 3.099 124.390 121.300 -0.014 0.000 2.251 126 W HA 0.010 4.714 4.660 0.073 0.000 0.327 126 W C 0.966 177.505 176.519 0.034 0.000 1.361 126 W CA 0.227 57.620 57.345 0.079 0.000 1.234 126 W CB 0.725 30.375 29.460 0.315 0.000 1.212 126 W HN 0.321 nan 8.180 nan 0.000 0.557 127 R N 2.849 122.990 120.500 -0.598 0.000 2.369 127 R HA 0.216 4.598 4.340 0.070 0.000 0.210 127 R C 0.243 176.409 176.300 -0.222 0.000 0.881 127 R CA -0.232 55.682 56.100 -0.310 0.000 1.031 127 R CB 0.292 30.346 30.300 -0.410 0.000 1.184 127 R HN 0.205 nan 8.270 nan 0.000 0.581 128 K N 1.773 121.810 120.400 -0.605 0.000 2.155 128 K HA 0.148 4.511 4.320 0.070 0.000 0.237 128 K C 0.340 177.108 176.600 0.280 0.000 1.040 128 K CA 0.169 56.377 56.287 -0.133 0.000 0.912 128 K CB 0.839 33.174 32.500 -0.275 0.000 1.137 128 K HN 0.110 nan 8.250 nan 0.000 0.498 129 T N -0.954 113.746 114.554 0.243 0.000 2.715 129 T HA 0.136 4.528 4.350 0.070 0.000 0.320 129 T C 0.801 175.668 174.700 0.279 0.000 1.046 129 T CA -0.289 61.955 62.100 0.240 0.000 0.983 129 T CB 0.421 69.353 68.868 0.106 0.000 1.183 129 T HN 0.374 nan 8.240 nan 0.000 0.522 130 R N 0.442 120.987 120.500 0.075 0.000 2.629 130 R HA 0.260 4.642 4.340 0.070 0.000 0.386 130 R C 0.496 176.617 176.300 -0.298 0.000 1.071 130 R CA -0.228 55.818 56.100 -0.090 0.000 1.104 130 R CB -0.166 30.048 30.300 -0.142 0.000 1.370 130 R HN 0.853 nan 8.270 nan 0.000 0.574 131 S N 0.077 115.489 115.700 -0.480 0.000 2.576 131 S HA 0.321 4.833 4.470 0.070 0.000 0.276 131 S C 0.695 174.951 174.600 -0.573 0.000 1.339 131 S CA -0.685 56.849 58.200 -1.109 0.000 1.039 131 S CB 1.644 64.390 63.200 -0.757 0.000 0.902 131 S HN 0.087 nan 8.310 nan 0.000 0.516 132 V N -0.014 119.583 119.914 -0.527 0.000 2.513 132 V HA 0.868 5.031 4.120 0.070 0.000 0.299 132 V C 0.017 176.074 176.094 -0.061 0.000 1.035 132 V CA -0.480 61.731 62.300 -0.148 0.000 0.889 132 V CB 0.992 32.803 31.823 -0.020 0.000 0.988 132 V HN 1.131 nan 8.190 nan 0.000 0.440 133 T N 0.962 115.504 114.554 -0.020 0.000 2.918 133 T HA 0.441 4.833 4.350 0.070 0.000 0.286 133 T C 0.834 175.544 174.700 0.017 0.000 1.026 133 T CA -0.058 62.053 62.100 0.018 0.000 1.031 133 T CB 1.570 70.464 68.868 0.043 0.000 1.046 133 T HN 0.642 nan 8.240 nan 0.000 0.479 134 S N 0.832 116.551 115.700 0.033 0.000 2.453 134 S HA -0.010 4.502 4.470 0.070 0.000 0.231 134 S C 1.911 176.520 174.600 0.015 0.000 1.005 134 S CA 0.539 58.756 58.200 0.027 0.000 0.949 134 S CB -0.305 62.918 63.200 0.037 0.000 0.774 134 S HN 0.748 nan 8.310 nan 0.000 0.510 135 S N 0.606 116.312 115.700 0.011 0.000 2.631 135 S HA 0.314 4.827 4.470 0.070 0.000 0.217 135 S C 0.274 174.860 174.600 -0.023 0.000 0.958 135 S CA -0.200 58.000 58.200 -0.000 0.000 0.920 135 S CB 0.084 63.288 63.200 0.007 0.000 0.776 135 S HN 0.326 nan 8.310 nan 0.000 0.517 136 S N 0.352 116.033 115.700 -0.031 0.000 2.579 136 S HA 0.473 4.985 4.470 0.070 0.000 0.272 136 S C 0.221 174.800 174.600 -0.034 0.000 1.141 136 S CA -0.784 57.386 58.200 -0.050 0.000 0.843 136 S CB 0.781 63.922 63.200 -0.098 0.000 1.122 136 S HN 0.173 nan 8.310 nan 0.000 0.468 137 L N 0.515 121.720 121.223 -0.030 0.000 2.591 137 L HA 0.391 4.774 4.340 0.070 0.000 0.228 137 L C 0.652 177.511 176.870 -0.020 0.000 1.133 137 L CA 0.112 54.940 54.840 -0.019 0.000 0.880 137 L CB -2.224 39.829 42.059 -0.010 0.000 1.033 137 L HN 0.384 nan 8.230 nan 0.000 0.450 138 c N 1.460 120.039 118.600 -0.034 0.000 2.605 138 c HA 0.499 5.111 4.570 0.070 0.000 0.404 138 c C 0.985 175.072 174.090 -0.006 0.000 1.284 138 c CA -0.334 55.986 56.329 -0.015 0.000 2.199 138 c CB 1.760 44.234 42.510 -0.059 0.000 2.647 138 c HN 0.158 nan 8.230 nan 0.000 0.604 139 V N 2.670 122.624 119.914 0.066 0.000 2.581 139 V HA 0.887 5.049 4.120 0.070 0.000 0.303 139 V C 0.496 176.714 176.094 0.207 0.000 1.041 139 V CA 0.630 62.969 62.300 0.065 0.000 0.907 139 V CB 1.006 32.800 31.823 -0.049 0.000 0.994 139 V HN 1.443 nan 8.190 nan 0.000 0.442 140 G N 2.918 111.795 108.800 0.128 0.000 2.690 140 G HA2 0.083 4.085 3.960 0.070 0.000 0.686 140 G HA3 0.083 4.085 3.960 0.070 0.000 0.686 140 G C -1.267 173.750 174.900 0.195 0.000 1.277 140 G CA -0.406 44.806 45.100 0.187 0.000 0.799 140 G HN 0.927 nan 8.290 nan 0.000 0.613 141 V N 1.139 121.131 119.914 0.130 0.000 2.769 141 V HA 0.572 4.734 4.120 0.070 0.000 0.312 141 V C -0.137 175.997 176.094 0.067 0.000 1.061 141 V CA -0.522 61.830 62.300 0.086 0.000 0.931 141 V CB 1.964 33.763 31.823 -0.040 0.000 1.010 141 V HN 0.966 nan 8.190 nan 0.000 0.433 142 D N 2.875 123.315 120.400 0.065 0.000 2.344 142 D HA 0.265 4.947 4.640 0.070 0.000 0.253 142 D C 0.938 177.353 176.300 0.192 0.000 1.255 142 D CA 0.283 54.369 54.000 0.142 0.000 0.894 142 D CB 1.677 42.556 40.800 0.133 0.000 1.067 142 D HN 0.655 nan 8.370 nan 0.000 0.492 143 A N 4.371 127.321 122.820 0.217 0.000 2.121 143 A HA -0.176 4.186 4.320 0.070 0.000 0.218 143 A C 1.736 179.541 177.584 0.368 0.000 1.154 143 A CA 0.613 52.766 52.037 0.193 0.000 0.679 143 A CB -0.246 18.853 19.000 0.165 0.000 0.795 143 A HN 0.541 nan 8.150 nan 0.000 0.458 144 N N -0.407 118.519 118.700 0.377 0.000 2.313 144 N HA 0.097 4.879 4.740 0.070 0.000 0.207 144 N C 0.849 176.590 175.510 0.385 0.000 1.141 144 N CA 0.157 53.457 53.050 0.417 0.000 0.830 144 N CB -0.135 38.502 38.487 0.250 0.000 1.008 144 N HN 0.429 nan 8.380 nan 0.000 0.481 145 R N -1.210 119.504 120.500 0.357 0.000 2.549 145 R HA 0.253 4.635 4.340 0.070 0.000 0.344 145 R C 0.660 177.149 176.300 0.314 0.000 0.979 145 R CA -0.068 56.200 56.100 0.279 0.000 1.140 145 R CB 0.203 30.613 30.300 0.183 0.000 1.377 145 R HN 0.169 nan 8.270 nan 0.000 0.541 146 N N -0.095 118.808 118.700 0.337 0.000 2.236 146 N HA 0.022 4.804 4.740 0.070 0.000 0.196 146 N C -0.590 174.960 175.510 0.067 0.000 1.114 146 N CA -0.114 53.058 53.050 0.203 0.000 0.859 146 N CB 0.464 38.916 38.487 -0.058 0.000 0.982 146 N HN 0.024 nan 8.380 nan 0.000 0.493 147 W N 1.040 122.383 121.300 0.072 0.000 2.215 147 W HA 0.204 4.906 4.660 0.070 0.000 0.342 147 W C 0.573 177.108 176.519 0.027 0.000 1.237 147 W CA -0.501 56.806 57.345 -0.063 0.000 1.283 147 W CB 0.309 29.737 29.460 -0.053 0.000 1.131 147 W HN -0.058 nan 8.180 nan 0.000 0.606 148 D N 1.687 122.196 120.400 0.181 0.000 2.608 148 D HA 0.377 5.059 4.640 0.070 0.000 0.224 148 D C -0.916 175.543 176.300 0.265 0.000 1.123 148 D CA 0.174 54.286 54.000 0.186 0.000 1.030 148 D CB -0.583 40.303 40.800 0.144 0.000 1.093 148 D HN 0.350 nan 8.370 nan 0.000 0.497 149 A N 1.069 123.970 122.820 0.135 0.000 2.679 149 A HA 0.577 4.939 4.320 0.070 0.000 0.288 149 A C 0.894 178.131 177.584 -0.578 0.000 1.160 149 A CA -0.311 51.620 52.037 -0.177 0.000 0.763 149 A CB 0.623 19.679 19.000 0.094 0.000 1.270 149 A HN 0.446 nan 8.150 nan 0.000 0.417 150 G N 1.149 109.419 108.800 -0.884 0.000 2.283 150 G HA2 -0.228 3.774 3.960 0.070 0.000 0.280 150 G HA3 -0.228 3.774 3.960 0.070 0.000 0.280 150 G C 0.118 174.896 174.900 -0.204 0.000 1.029 150 G CA 0.542 45.261 45.100 -0.635 0.000 0.840 150 G HN 1.739 nan 8.290 nan 0.000 0.505 151 F N 0.663 120.488 119.950 -0.208 0.000 2.608 151 F HA 0.380 4.949 4.527 0.070 0.000 0.380 151 F C 1.542 177.217 175.800 -0.208 0.000 1.083 151 F CA 1.375 59.276 58.000 -0.165 0.000 1.266 151 F CB 0.506 39.423 39.000 -0.138 0.000 1.076 151 F HN 1.082 nan 8.300 nan 0.000 0.574 152 G N 3.853 111.916 108.800 -1.228 0.000 2.184 152 G HA2 -0.299 3.704 3.960 0.070 0.000 0.264 152 G HA3 -0.299 3.704 3.960 0.070 0.000 0.264 152 G C 0.561 175.250 174.900 -0.352 0.000 0.975 152 G CA 0.297 44.769 45.100 -1.047 0.000 0.642 152 G HN 0.686 nan 8.290 nan 0.000 0.536 153 K N 0.429 120.698 120.400 -0.217 0.000 2.118 153 K HA 0.633 4.995 4.320 0.070 0.000 0.240 153 K C 1.185 177.772 176.600 -0.023 0.000 1.035 153 K CA -0.135 56.108 56.287 -0.072 0.000 0.899 153 K CB 0.478 32.968 32.500 -0.016 0.000 1.085 153 K HN 0.609 nan 8.250 nan 0.000 0.498 154 A N -0.051 122.774 122.820 0.009 0.000 2.587 154 A HA 0.297 4.659 4.320 0.070 0.000 0.233 154 A C 0.983 178.598 177.584 0.052 0.000 1.049 154 A CA 1.101 53.159 52.037 0.034 0.000 0.754 154 A CB -0.764 18.249 19.000 0.022 0.000 0.977 154 A HN 0.886 nan 8.150 nan 0.000 0.509 155 G N -0.426 108.431 108.800 0.095 0.000 2.131 155 G HA2 0.375 4.377 3.960 0.070 0.000 0.201 155 G HA3 0.375 4.377 3.960 0.070 0.000 0.201 155 G C 0.111 175.072 174.900 0.101 0.000 1.000 155 G CA 0.478 45.655 45.100 0.128 0.000 0.680 155 G HN 2.530 nan 8.290 nan 0.000 0.514 156 A N -1.303 121.569 122.820 0.088 0.000 2.610 156 A HA 0.939 5.302 4.320 0.070 0.000 0.291 156 A C -0.274 177.353 177.584 0.071 0.000 1.086 156 A CA 0.486 52.576 52.037 0.089 0.000 0.677 156 A CB 1.294 20.366 19.000 0.119 0.000 1.278 156 A HN 1.679 nan 8.150 nan 0.000 0.414 157 S N -0.442 115.253 115.700 -0.009 0.000 2.509 157 S HA 0.533 5.045 4.470 0.070 0.000 0.297 157 S C 1.023 175.449 174.600 -0.290 0.000 1.118 157 S CA 0.252 58.414 58.200 -0.064 0.000 1.074 157 S CB 1.164 64.348 63.200 -0.027 0.000 1.038 157 S HN 1.738 nan 8.310 nan 0.000 0.498 158 S N 2.430 118.019 115.700 -0.185 0.000 2.575 158 S HA 0.150 4.662 4.470 0.070 0.000 0.215 158 S C 0.635 175.226 174.600 -0.016 0.000 0.966 158 S CA -0.203 57.900 58.200 -0.162 0.000 0.911 158 S CB -0.061 63.184 63.200 0.075 0.000 0.780 158 S HN 0.549 nan 8.310 nan 0.000 0.514 159 S N 2.630 118.277 115.700 -0.089 0.000 2.465 159 S HA 0.414 4.926 4.470 0.070 0.000 0.279 159 S C -1.857 172.393 174.600 -0.584 0.000 1.201 159 S CA -1.574 56.487 58.200 -0.231 0.000 1.053 159 S CB 0.974 64.088 63.200 -0.143 0.000 0.953 159 S HN 0.060 nan 8.310 nan 0.000 0.488 160 P HA -0.003 nan 4.420 nan 0.000 0.219 160 P C 0.897 177.844 177.300 -0.589 0.000 1.146 160 P CA 0.856 63.140 63.100 -1.361 0.000 0.808 160 P CB -0.009 31.227 31.700 -0.773 0.000 0.779 161 c N -1.733 116.671 118.600 -0.327 0.000 2.500 161 c HA 0.136 4.748 4.570 0.070 0.000 0.273 161 c C 1.586 175.599 174.090 -0.127 0.000 1.428 161 c CA -0.033 56.198 56.329 -0.164 0.000 1.766 161 c CB -1.609 40.835 42.510 -0.111 0.000 1.817 161 c HN 0.225 nan 8.230 nan 0.000 0.543 162 S N 0.906 116.524 115.700 -0.137 0.000 2.576 162 S HA 0.044 4.556 4.470 0.070 0.000 0.276 162 S C 1.222 175.773 174.600 -0.081 0.000 1.339 162 S CA -0.089 58.061 58.200 -0.083 0.000 1.039 162 S CB 0.496 63.665 63.200 -0.052 0.000 0.902 162 S HN 0.431 nan 8.310 nan 0.000 0.516 163 E N 1.820 121.954 120.200 -0.110 0.000 2.338 163 E HA -0.070 4.322 4.350 0.070 0.000 0.197 163 E C 1.283 177.817 176.600 -0.110 0.000 1.007 163 E CA 1.213 57.512 56.400 -0.167 0.000 0.849 163 E CB -0.207 29.385 29.700 -0.179 0.000 0.774 163 E HN 0.828 nan 8.360 nan 0.000 0.506 164 T N -2.186 112.344 114.554 -0.041 0.000 3.266 164 T HA 0.059 4.451 4.350 0.070 0.000 0.278 164 T C 0.184 174.909 174.700 0.043 0.000 1.010 164 T CA -0.686 61.416 62.100 0.003 0.000 0.909 164 T CB -0.616 68.255 68.868 0.005 0.000 1.122 164 T HN -0.076 nan 8.240 nan 0.000 0.536 165 Y N 4.413 124.644 120.300 -0.114 0.000 2.717 165 Y HA 0.132 4.723 4.550 0.069 0.000 0.330 165 Y C 1.314 177.162 175.900 -0.087 0.000 1.217 165 Y CA -0.659 57.340 58.100 -0.169 0.000 1.506 165 Y CB 0.492 38.867 38.460 -0.142 0.000 1.268 165 Y HN 0.504 nan 8.280 nan 0.000 0.561 166 H N 3.270 122.101 119.070 -0.399 0.000 2.551 166 H HA 0.440 5.038 4.556 0.070 0.000 0.266 166 H C 1.026 176.074 175.328 -0.466 0.000 0.964 166 H CA -0.332 55.506 56.048 -0.350 0.000 1.180 166 H CB -0.389 29.133 29.762 -0.401 0.000 1.408 166 H HN 0.888 nan 8.280 nan 0.000 0.563 167 G N 0.851 108.993 108.800 -1.097 0.000 2.712 167 G HA2 -0.267 3.735 3.960 0.070 0.000 0.683 167 G HA3 -0.267 3.735 3.960 0.070 0.000 0.683 167 G C 0.630 175.469 174.900 -0.102 0.000 1.320 167 G CA -0.240 44.446 45.100 -0.691 0.000 0.847 167 G HN 0.550 nan 8.290 nan 0.000 0.553 168 K N -0.873 119.465 120.400 -0.103 0.000 2.155 168 K HA 0.233 4.595 4.320 0.070 0.000 0.203 168 K C 0.921 177.596 176.600 0.125 0.000 1.052 168 K CA 1.773 58.097 56.287 0.062 0.000 0.948 168 K CB 0.091 32.592 32.500 0.001 0.000 0.728 168 K HN 1.344 nan 8.250 nan 0.000 0.448 169 Y N -2.343 117.922 120.300 -0.057 0.000 2.656 169 Y HA 0.610 5.202 4.550 0.070 0.000 0.334 169 Y C -1.072 174.247 175.900 -0.968 0.000 1.179 169 Y CA -2.005 55.832 58.100 -0.438 0.000 1.050 169 Y CB 0.621 38.922 38.460 -0.265 0.000 1.308 169 Y HN -0.030 nan 8.280 nan 0.000 0.456 170 A N 1.475 123.495 122.820 -1.334 0.000 2.531 170 A HA 0.286 4.649 4.320 0.070 0.000 0.236 170 A C 0.439 177.769 177.584 -0.422 0.000 1.062 170 A CA 0.531 51.924 52.037 -1.074 0.000 0.760 170 A CB -1.081 17.484 19.000 -0.725 0.000 0.995 170 A HN 1.095 nan 8.150 nan 0.000 0.501 171 N N 0.125 118.571 118.700 -0.424 0.000 2.741 171 N HA -0.266 4.516 4.740 0.070 0.000 0.251 171 N C 1.085 176.439 175.510 -0.260 0.000 1.112 171 N CA 0.745 53.571 53.050 -0.372 0.000 0.750 171 N CB -1.383 36.923 38.487 -0.303 0.000 1.119 171 N HN 0.953 nan 8.380 nan 0.000 0.561 172 S N -0.740 114.730 115.700 -0.384 0.000 2.402 172 S HA -0.114 4.398 4.470 0.070 0.000 0.229 172 S C 0.670 175.110 174.600 -0.267 0.000 1.021 172 S CA 0.750 58.649 58.200 -0.503 0.000 0.974 172 S CB 0.226 62.842 63.200 -0.973 0.000 0.800 172 S HN 0.205 nan 8.310 nan 0.000 0.484 173 E N 1.401 121.453 120.200 -0.246 0.000 2.259 173 E HA 0.219 4.611 4.350 0.070 0.000 0.281 173 E C 0.902 177.425 176.600 -0.129 0.000 1.037 173 E CA -0.165 56.144 56.400 -0.152 0.000 0.854 173 E CB 1.661 31.277 29.700 -0.141 0.000 1.051 173 E HN 0.104 nan 8.360 nan 0.000 0.409 174 V N 3.731 123.622 119.914 -0.038 0.000 2.594 174 V HA -0.269 3.893 4.120 0.070 0.000 0.253 174 V C 1.300 177.366 176.094 -0.048 0.000 1.069 174 V CA 1.953 64.235 62.300 -0.030 0.000 1.082 174 V CB -0.036 31.804 31.823 0.029 0.000 0.680 174 V HN 0.536 nan 8.190 nan 0.000 0.469 175 E N -0.260 119.924 120.200 -0.028 0.000 2.153 175 E HA -0.132 4.261 4.350 0.070 0.000 0.194 175 E C 2.027 178.574 176.600 -0.088 0.000 0.988 175 E CA 1.483 57.878 56.400 -0.007 0.000 0.811 175 E CB -0.233 29.498 29.700 0.052 0.000 0.746 175 E HN 0.554 nan 8.360 nan 0.000 0.466 176 V N 0.407 120.167 119.914 -0.256 0.000 2.379 176 V HA -0.120 4.042 4.120 0.070 0.000 0.243 176 V C 2.081 177.812 176.094 -0.605 0.000 1.035 176 V CA 1.284 63.211 62.300 -0.622 0.000 1.035 176 V CB -0.241 31.029 31.823 -0.921 0.000 0.673 176 V HN 0.093 nan 8.190 nan 0.000 0.457 177 K N 0.870 121.029 120.400 -0.403 0.000 2.147 177 K HA -0.100 4.262 4.320 0.070 0.000 0.205 177 K C 2.221 178.711 176.600 -0.182 0.000 1.049 177 K CA 1.619 57.726 56.287 -0.299 0.000 0.936 177 K CB -0.520 31.871 32.500 -0.183 0.000 0.722 177 K HN 0.389 nan 8.250 nan 0.000 0.446 178 S N 0.298 115.929 115.700 -0.115 0.000 2.382 178 S HA -0.057 4.455 4.470 0.070 0.000 0.228 178 S C 1.804 176.410 174.600 0.010 0.000 1.027 178 S CA 1.385 59.574 58.200 -0.018 0.000 0.991 178 S CB -0.281 62.924 63.200 0.008 0.000 0.823 178 S HN 0.286 nan 8.310 nan 0.000 0.469 179 I N 0.834 121.371 120.570 -0.054 0.000 2.233 179 I HA -0.114 4.098 4.170 0.070 0.000 0.243 179 I C 2.192 178.252 176.117 -0.095 0.000 1.093 179 I CA 0.726 61.989 61.300 -0.061 0.000 1.380 179 I CB -0.537 37.478 38.000 0.026 0.000 1.067 179 I HN 0.118 nan 8.210 nan 0.000 0.413 180 V N 1.146 120.907 119.914 -0.255 0.000 2.282 180 V HA -0.338 3.824 4.120 0.070 0.000 0.249 180 V C 2.101 178.208 176.094 0.022 0.000 1.057 180 V CA 2.208 64.353 62.300 -0.260 0.000 1.032 180 V CB -0.689 30.840 31.823 -0.490 0.000 0.645 180 V HN 0.419 nan 8.190 nan 0.000 0.447 181 D N -0.884 119.525 120.400 0.015 0.000 2.117 181 D HA -0.160 4.522 4.640 0.070 0.000 0.197 181 D C 1.860 178.243 176.300 0.138 0.000 0.987 181 D CA 1.211 55.258 54.000 0.080 0.000 0.829 181 D CB -0.331 40.508 40.800 0.066 0.000 0.961 181 D HN 0.466 nan 8.370 nan 0.000 0.460 182 F N 1.259 121.225 119.950 0.026 0.000 2.102 182 F HA -0.187 4.385 4.527 0.075 0.000 0.298 182 F C 2.191 178.051 175.800 0.101 0.000 1.105 182 F CA 1.006 59.047 58.000 0.068 0.000 1.239 182 F CB -0.199 38.836 39.000 0.058 0.000 0.991 182 F HN -0.220 nan 8.300 nan 0.000 0.474 183 V N 0.596 120.560 119.914 0.084 0.000 2.358 183 V HA -0.273 3.889 4.120 0.070 0.000 0.246 183 V C 2.345 178.535 176.094 0.159 0.000 1.047 183 V CA 2.016 64.334 62.300 0.030 0.000 1.035 183 V CB -0.622 31.183 31.823 -0.030 0.000 0.658 183 V HN 0.264 nan 8.190 nan 0.000 0.452 184 K N -0.292 120.212 120.400 0.172 0.000 2.057 184 K HA -0.178 4.184 4.320 0.070 0.000 0.206 184 K C 1.916 178.566 176.600 0.083 0.000 1.050 184 K CA 1.645 58.017 56.287 0.142 0.000 0.935 184 K CB -0.283 32.311 32.500 0.156 0.000 0.715 184 K HN 0.408 nan 8.250 nan 0.000 0.439 185 D N -0.258 120.167 120.400 0.042 0.000 2.144 185 D HA -0.143 4.539 4.640 0.070 0.000 0.200 185 D C 1.793 178.078 176.300 -0.024 0.000 0.978 185 D CA 1.166 55.164 54.000 -0.003 0.000 0.833 185 D CB -0.152 40.633 40.800 -0.025 0.000 0.961 185 D HN 0.337 nan 8.370 nan 0.000 0.470 186 H N -0.612 118.364 119.070 -0.157 0.000 2.299 186 H HA -0.015 4.583 4.556 0.070 0.000 0.302 186 H C 1.492 176.784 175.328 -0.061 0.000 1.078 186 H CA 2.436 58.383 56.048 -0.168 0.000 1.323 186 H CB -0.064 29.564 29.762 -0.223 0.000 1.381 186 H HN 0.184 nan 8.280 nan 0.000 0.498 187 G N -0.130 108.815 108.800 0.242 0.000 2.184 187 G HA2 -0.337 3.665 3.960 0.070 0.000 0.264 187 G HA3 -0.337 3.665 3.960 0.070 0.000 0.264 187 G C 0.624 175.636 174.900 0.187 0.000 0.975 187 G CA 0.662 45.855 45.100 0.154 0.000 0.642 187 G HN 0.578 nan 8.290 nan 0.000 0.536 188 N N -0.447 118.474 118.700 0.367 0.000 2.517 188 N HA 0.378 5.160 4.740 0.070 0.000 0.285 188 N C -0.405 175.180 175.510 0.126 0.000 1.528 188 N CA -0.603 52.570 53.050 0.205 0.000 0.892 188 N CB 0.006 38.549 38.487 0.093 0.000 1.356 188 N HN 0.163 nan 8.380 nan 0.000 0.495 189 F N 0.780 120.837 119.950 0.179 0.000 2.412 189 F HA 0.290 4.859 4.527 0.069 0.000 0.348 189 F C 1.683 177.593 175.800 0.182 0.000 1.102 189 F CA -0.105 57.984 58.000 0.147 0.000 1.196 189 F CB 1.287 40.371 39.000 0.140 0.000 1.144 189 F HN -0.148 nan 8.300 nan 0.000 0.541 190 K N 2.085 122.717 120.400 0.387 0.000 2.370 190 K HA 0.417 4.779 4.320 0.070 0.000 0.194 190 K C -0.002 176.882 176.600 0.473 0.000 1.070 190 K CA 0.291 56.791 56.287 0.354 0.000 0.998 190 K CB 0.630 33.307 32.500 0.295 0.000 0.911 190 K HN 0.520 nan 8.250 nan 0.000 0.533 191 A N 0.680 123.824 122.820 0.540 0.000 2.498 191 A HA 0.729 5.091 4.320 0.070 0.000 0.298 191 A C -1.816 176.167 177.584 0.666 0.000 1.075 191 A CA -0.576 51.815 52.037 0.591 0.000 0.714 191 A CB 1.278 20.591 19.000 0.522 0.000 1.299 191 A HN 0.089 nan 8.150 nan 0.000 0.407 192 F N 1.992 122.224 119.950 0.471 0.000 2.671 192 F HA 0.633 5.202 4.527 0.070 0.000 0.332 192 F C -1.616 174.486 175.800 0.504 0.000 1.189 192 F CA -0.559 57.730 58.000 0.481 0.000 0.988 192 F CB 1.234 40.409 39.000 0.293 0.000 1.258 192 F HN 0.469 nan 8.300 nan 0.000 0.471 193 L N 5.117 126.593 121.223 0.423 0.000 2.356 193 L HA 0.604 4.986 4.340 0.070 0.000 0.277 193 L C -0.519 176.559 176.870 0.345 0.000 0.996 193 L CA -0.671 54.458 54.840 0.481 0.000 0.822 193 L CB 2.083 44.417 42.059 0.459 0.000 1.256 193 L HN 0.474 nan 8.230 nan 0.000 0.413 194 S N 4.232 120.206 115.700 0.457 0.000 2.478 194 S HA 0.640 5.152 4.470 0.070 0.000 0.312 194 S C -0.446 174.439 174.600 0.475 0.000 1.094 194 S CA -0.548 57.896 58.200 0.406 0.000 1.081 194 S CB 1.603 65.087 63.200 0.473 0.000 1.007 194 S HN 0.273 nan 8.310 nan 0.000 0.475 195 I N 4.010 124.766 120.570 0.309 0.000 2.404 195 I HA 0.480 4.693 4.170 0.070 0.000 0.293 195 I C 0.296 176.500 176.117 0.145 0.000 0.992 195 I CA -0.332 61.153 61.300 0.307 0.000 1.149 195 I CB 0.974 39.071 38.000 0.162 0.000 1.315 195 I HN 0.638 nan 8.210 nan 0.000 0.446 196 H N 2.964 122.202 119.070 0.279 0.000 2.906 196 H HA 0.688 5.287 4.556 0.072 0.000 0.337 196 H C -0.478 175.032 175.328 0.303 0.000 1.257 196 H CA -0.579 55.642 56.048 0.288 0.000 1.192 196 H CB 2.633 32.571 29.762 0.293 0.000 1.912 196 H HN 0.653 nan 8.280 nan 0.000 0.573 197 S N -0.076 115.910 115.700 0.476 0.000 2.638 197 S HA 0.521 5.033 4.470 0.070 0.000 0.274 197 S C -1.382 173.465 174.600 0.411 0.000 1.157 197 S CA -0.873 57.574 58.200 0.411 0.000 0.826 197 S CB 1.859 65.298 63.200 0.398 0.000 1.139 197 S HN 0.617 nan 8.310 nan 0.000 0.474 198 Y N -1.217 119.145 120.300 0.103 0.000 2.631 198 Y HA 0.913 5.504 4.550 0.069 0.000 0.328 198 Y C 0.672 176.554 175.900 -0.031 0.000 1.118 198 Y CA -0.697 57.397 58.100 -0.009 0.000 1.206 198 Y CB 1.414 39.776 38.460 -0.163 0.000 1.337 198 Y HN 0.776 nan 8.280 nan 0.000 0.515 199 S N -1.348 114.375 115.700 0.039 0.000 4.596 199 S HA -0.125 4.387 4.470 0.070 0.000 0.057 199 S C -0.492 174.021 174.600 -0.145 0.000 0.865 199 S CA 0.039 58.205 58.200 -0.056 0.000 0.941 199 S CB -0.984 62.113 63.200 -0.171 0.000 0.424 199 S HN 0.805 nan 8.310 nan 0.000 0.794 200 Q N 0.386 120.015 119.800 -0.286 0.000 2.456 200 Q HA -0.149 4.233 4.340 0.070 0.000 0.325 200 Q C -1.046 174.502 176.000 -0.753 0.000 1.453 200 Q CA 0.856 56.105 55.803 -0.923 0.000 0.848 200 Q CB -1.432 26.859 28.738 -0.745 0.000 1.123 200 Q HN 0.631 nan 8.270 nan 0.000 0.374 201 L N 0.727 121.770 121.223 -0.300 0.000 2.381 201 L HA 0.749 5.131 4.340 0.070 0.000 0.268 201 L C -0.729 176.312 176.870 0.286 0.000 0.997 201 L CA -1.221 53.655 54.840 0.059 0.000 0.818 201 L CB 1.556 43.625 42.059 0.016 0.000 1.310 201 L HN 0.140 nan 8.230 nan 0.000 0.416 202 L N 3.876 125.245 121.223 0.243 0.000 2.342 202 L HA 0.630 5.012 4.340 0.070 0.000 0.276 202 L C -1.240 175.690 176.870 0.099 0.000 0.997 202 L CA -0.028 54.824 54.840 0.020 0.000 0.838 202 L CB 1.284 43.237 42.059 -0.176 0.000 1.224 202 L HN 0.422 nan 8.230 nan 0.000 0.416 203 L N 5.455 126.734 121.223 0.093 0.000 2.342 203 L HA 0.633 5.015 4.340 0.070 0.000 0.271 203 L C -0.932 176.006 176.870 0.114 0.000 1.008 203 L CA -0.914 53.934 54.840 0.014 0.000 0.818 203 L CB 1.807 43.851 42.059 -0.026 0.000 1.296 203 L HN 0.631 nan 8.230 nan 0.000 0.427 204 Y N 0.516 120.820 120.300 0.005 0.000 2.662 204 Y HA 0.813 5.405 4.550 0.070 0.000 0.335 204 Y C -2.894 172.854 175.900 -0.253 0.000 1.066 204 Y CA -3.668 54.304 58.100 -0.213 0.000 1.116 204 Y CB 0.024 38.285 38.460 -0.332 0.000 1.308 204 Y HN 0.261 nan 8.280 nan 0.000 0.502 205 P HA 0.159 nan 4.420 nan 0.000 0.272 205 P C -1.425 175.647 177.300 -0.380 0.000 1.230 205 P CA 0.208 63.089 63.100 -0.365 0.000 0.788 205 P CB 0.404 31.634 31.700 -0.782 0.000 0.949 206 Y N -1.037 119.144 120.300 -0.199 0.000 2.534 206 Y HA 0.521 5.113 4.550 0.070 0.000 0.329 206 Y C 1.776 177.577 175.900 -0.165 0.000 1.154 206 Y CA -0.049 57.929 58.100 -0.205 0.000 1.192 206 Y CB 0.790 39.026 38.460 -0.373 0.000 1.275 206 Y HN 0.418 nan 8.280 nan 0.000 0.491 207 G N -0.446 108.423 108.800 0.115 0.000 2.656 207 G HA2 -0.138 3.864 3.960 0.070 0.000 0.211 207 G HA3 -0.138 3.864 3.960 0.070 0.000 0.211 207 G C 0.961 175.885 174.900 0.040 0.000 1.137 207 G CA 0.326 45.459 45.100 0.056 0.000 0.802 207 G HN 0.769 nan 8.290 nan 0.000 0.527 208 Y N 0.022 120.327 120.300 0.010 0.000 2.500 208 Y HA 0.468 5.060 4.550 0.070 0.000 0.270 208 Y C 0.670 176.512 175.900 -0.097 0.000 1.134 208 Y CA 0.279 58.348 58.100 -0.052 0.000 1.293 208 Y CB -0.025 38.402 38.460 -0.054 0.000 1.063 208 Y HN 0.009 nan 8.280 nan 0.000 0.534 209 T N -0.060 114.171 114.554 -0.539 0.000 2.916 209 T HA 0.263 4.655 4.350 0.070 0.000 0.305 209 T C 0.802 175.349 174.700 -0.256 0.000 1.119 209 T CA -0.016 61.819 62.100 -0.442 0.000 1.008 209 T CB 1.501 69.925 68.868 -0.740 0.000 1.129 209 T HN 0.285 nan 8.240 nan 0.000 0.480 210 T N 0.786 115.243 114.554 -0.162 0.000 3.072 210 T HA 0.066 4.458 4.350 0.070 0.000 0.266 210 T C 0.896 175.559 174.700 -0.063 0.000 1.127 210 T CA 0.350 62.389 62.100 -0.101 0.000 1.107 210 T CB -0.216 68.603 68.868 -0.082 0.000 0.910 210 T HN 0.679 nan 8.240 nan 0.000 0.513 211 Q N 1.772 121.530 119.800 -0.070 0.000 2.315 211 Q HA 0.116 4.499 4.340 0.070 0.000 0.289 211 Q C -0.784 175.254 176.000 0.063 0.000 1.044 211 Q CA -0.008 55.793 55.803 -0.004 0.000 0.920 211 Q CB 0.371 29.101 28.738 -0.015 0.000 1.214 211 Q HN 0.315 nan 8.270 nan 0.000 0.392 212 S N 4.190 119.912 115.700 0.036 0.000 2.548 212 S HA 0.254 4.767 4.470 0.070 0.000 0.277 212 S C 0.327 174.927 174.600 -0.001 0.000 1.315 212 S CA -0.671 57.536 58.200 0.012 0.000 1.050 212 S CB 0.220 63.422 63.200 0.003 0.000 0.918 212 S HN 0.592 nan 8.310 nan 0.000 0.497 213 I N 1.198 121.684 120.570 -0.139 0.000 2.754 213 I HA 0.263 4.475 4.170 0.070 0.000 0.285 213 I C -1.758 174.320 176.117 -0.064 0.000 1.166 213 I CA -1.781 59.399 61.300 -0.200 0.000 1.417 213 I CB 0.080 37.688 38.000 -0.653 0.000 1.382 213 I HN 0.356 nan 8.210 nan 0.000 0.588 214 P HA -0.100 nan 4.420 nan 0.000 0.222 214 P C 0.368 177.668 177.300 -0.001 0.000 1.147 214 P CA 1.205 64.322 63.100 0.029 0.000 0.790 214 P CB -0.018 31.715 31.700 0.055 0.000 0.780 215 D N -0.674 119.721 120.400 -0.008 0.000 2.395 215 D HA 0.011 4.693 4.640 0.070 0.000 0.226 215 D C 1.574 177.783 176.300 -0.152 0.000 1.146 215 D CA 0.010 53.978 54.000 -0.053 0.000 0.830 215 D CB 0.154 40.942 40.800 -0.020 0.000 0.958 215 D HN 0.267 nan 8.370 nan 0.000 0.501 216 K N 0.718 121.023 120.400 -0.159 0.000 2.063 216 K HA -0.137 4.225 4.320 0.070 0.000 0.208 216 K C 1.607 178.094 176.600 -0.189 0.000 1.048 216 K CA 1.266 57.421 56.287 -0.221 0.000 0.928 216 K CB 0.174 32.617 32.500 -0.094 0.000 0.713 216 K HN -0.119 nan 8.250 nan 0.000 0.442 217 T N 0.895 115.395 114.554 -0.090 0.000 2.684 217 T HA -0.187 4.205 4.350 0.070 0.000 0.267 217 T C 1.675 176.338 174.700 -0.062 0.000 1.036 217 T CA 1.760 63.830 62.100 -0.051 0.000 1.148 217 T CB -0.196 68.663 68.868 -0.015 0.000 0.863 217 T HN 0.456 nan 8.240 nan 0.000 0.436 218 E N 0.536 120.705 120.200 -0.051 0.000 2.047 218 E HA -0.068 4.324 4.350 0.070 0.000 0.191 218 E C 2.180 178.738 176.600 -0.069 0.000 0.987 218 E CA 0.766 57.158 56.400 -0.013 0.000 0.799 218 E CB -0.157 29.586 29.700 0.072 0.000 0.752 218 E HN 0.408 nan 8.360 nan 0.000 0.449 219 L N 1.164 122.285 121.223 -0.171 0.000 2.141 219 L HA -0.149 4.233 4.340 0.070 0.000 0.209 219 L C 2.619 179.328 176.870 -0.269 0.000 1.094 219 L CA 0.852 55.570 54.840 -0.203 0.000 0.763 219 L CB -0.695 41.026 42.059 -0.563 0.000 0.908 219 L HN 0.340 nan 8.230 nan 0.000 0.437 220 N N 0.187 118.667 118.700 -0.367 0.000 2.142 220 N HA -0.250 4.533 4.740 0.070 0.000 0.186 220 N C 1.948 177.442 175.510 -0.026 0.000 1.023 220 N CA 1.246 54.256 53.050 -0.067 0.000 0.852 220 N CB 0.199 38.719 38.487 0.054 0.000 0.998 220 N HN 0.250 nan 8.380 nan 0.000 0.424 221 Q N 0.859 120.619 119.800 -0.068 0.000 2.119 221 Q HA -0.007 4.375 4.340 0.070 0.000 0.201 221 Q C 1.985 177.878 176.000 -0.177 0.000 0.972 221 Q CA 1.075 56.822 55.803 -0.093 0.000 0.847 221 Q CB -0.254 28.448 28.738 -0.060 0.000 0.903 221 Q HN 0.169 nan 8.270 nan 0.000 0.433 222 V N 0.666 120.456 119.914 -0.206 0.000 2.343 222 V HA -0.259 3.903 4.120 0.070 0.000 0.247 222 V C 2.270 178.175 176.094 -0.316 0.000 1.051 222 V CA 1.753 63.873 62.300 -0.300 0.000 1.036 222 V CB -1.271 30.370 31.823 -0.304 0.000 0.654 222 V HN 0.498 nan 8.190 nan 0.000 0.451 223 A N -0.186 122.490 122.820 -0.239 0.000 1.902 223 A HA -0.278 4.084 4.320 0.070 0.000 0.217 223 A C 2.345 179.558 177.584 -0.619 0.000 1.181 223 A CA 2.220 54.053 52.037 -0.339 0.000 0.623 223 A CB -0.510 18.499 19.000 0.015 0.000 0.818 223 A HN 0.536 nan 8.150 nan 0.000 0.443 224 K N -0.228 119.716 120.400 -0.759 0.000 2.032 224 K HA -0.139 4.223 4.320 0.070 0.000 0.209 224 K C 2.195 178.566 176.600 -0.382 0.000 1.048 224 K CA 1.745 57.567 56.287 -0.776 0.000 0.927 224 K CB -0.223 32.022 32.500 -0.424 0.000 0.712 224 K HN 0.412 nan 8.250 nan 0.000 0.441 225 S N 0.261 115.789 115.700 -0.287 0.000 2.383 225 S HA -0.099 4.413 4.470 0.070 0.000 0.227 225 S C 1.939 176.416 174.600 -0.204 0.000 1.026 225 S CA 1.095 59.176 58.200 -0.198 0.000 0.981 225 S CB -0.165 62.933 63.200 -0.169 0.000 0.818 225 S HN 0.532 nan 8.310 nan 0.000 0.472 226 A N 0.840 123.506 122.820 -0.257 0.000 1.930 226 A HA 0.010 4.372 4.320 0.070 0.000 0.217 226 A C 2.272 179.737 177.584 -0.199 0.000 1.175 226 A CA 1.149 53.051 52.037 -0.225 0.000 0.627 226 A CB -0.690 18.144 19.000 -0.277 0.000 0.815 226 A HN 0.344 nan 8.150 nan 0.000 0.443 227 V N -0.217 119.559 119.914 -0.230 0.000 2.427 227 V HA -0.196 3.966 4.120 0.070 0.000 0.248 227 V C 2.998 179.037 176.094 -0.091 0.000 1.051 227 V CA 1.740 63.947 62.300 -0.155 0.000 1.048 227 V CB -0.985 30.798 31.823 -0.067 0.000 0.666 227 V HN 0.600 nan 8.190 nan 0.000 0.456 228 A N -0.035 122.726 122.820 -0.098 0.000 1.898 228 A HA -0.053 4.309 4.320 0.070 0.000 0.216 228 A C 2.413 179.959 177.584 -0.064 0.000 1.181 228 A CA 1.877 53.880 52.037 -0.056 0.000 0.620 228 A CB -0.658 18.306 19.000 -0.060 0.000 0.819 228 A HN 0.538 nan 8.150 nan 0.000 0.442 229 A N -0.278 122.485 122.820 -0.095 0.000 1.898 229 A HA -0.039 4.323 4.320 0.070 0.000 0.216 229 A C 2.209 179.741 177.584 -0.087 0.000 1.181 229 A CA 1.462 53.441 52.037 -0.096 0.000 0.620 229 A CB -0.665 18.259 19.000 -0.127 0.000 0.819 229 A HN 0.615 nan 8.150 nan 0.000 0.442 230 L N -0.350 120.815 121.223 -0.097 0.000 2.012 230 L HA -0.203 4.179 4.340 0.070 0.000 0.210 230 L C 2.501 179.354 176.870 -0.028 0.000 1.073 230 L CA 2.375 57.166 54.840 -0.082 0.000 0.748 230 L CB -0.271 41.681 42.059 -0.178 0.000 0.891 230 L HN 0.461 nan 8.230 nan 0.000 0.431 231 K N -0.425 119.970 120.400 -0.009 0.000 2.280 231 K HA -0.162 4.200 4.320 0.070 0.000 0.202 231 K C 2.050 178.657 176.600 0.012 0.000 1.047 231 K CA 1.305 57.618 56.287 0.044 0.000 0.942 231 K CB -0.068 32.467 32.500 0.059 0.000 0.739 231 K HN 0.581 nan 8.250 nan 0.000 0.457 232 S N 0.201 115.884 115.700 -0.029 0.000 2.474 232 S HA -0.092 4.420 4.470 0.070 0.000 0.235 232 S C 1.826 176.365 174.600 -0.102 0.000 0.997 232 S CA 0.568 58.737 58.200 -0.051 0.000 0.949 232 S CB -0.176 62.989 63.200 -0.058 0.000 0.766 232 S HN 0.305 nan 8.310 nan 0.000 0.517 233 L N -1.452 119.675 121.223 -0.161 0.000 2.130 233 L HA 0.199 4.581 4.340 0.070 0.000 0.200 233 L C 1.476 178.037 176.870 -0.515 0.000 1.075 233 L CA 1.070 55.664 54.840 -0.411 0.000 0.768 233 L CB -0.063 41.629 42.059 -0.612 0.000 0.933 233 L HN 0.334 nan 8.230 nan 0.000 0.451 234 Y N -1.430 118.890 120.300 0.032 0.000 2.563 234 Y HA 0.352 4.944 4.550 0.070 0.000 0.250 234 Y C 1.338 177.266 175.900 0.046 0.000 1.126 234 Y CA 0.155 58.276 58.100 0.036 0.000 1.231 234 Y CB 0.779 39.261 38.460 0.036 0.000 1.288 234 Y HN 0.177 nan 8.280 nan 0.000 0.537 235 G N 0.504 109.392 108.800 0.147 0.000 2.141 235 G HA2 -0.277 3.725 3.960 0.070 0.000 0.242 235 G HA3 -0.277 3.725 3.960 0.070 0.000 0.242 235 G C 0.147 175.137 174.900 0.149 0.000 0.982 235 G CA 0.293 45.467 45.100 0.123 0.000 0.662 235 G HN 0.218 nan 8.290 nan 0.000 0.527 236 T N 1.830 116.502 114.554 0.197 0.000 2.817 236 T HA 0.453 4.845 4.350 0.070 0.000 0.295 236 T C 0.603 175.469 174.700 0.276 0.000 0.958 236 T CA 0.737 62.977 62.100 0.234 0.000 1.157 236 T CB 1.218 70.267 68.868 0.302 0.000 0.898 236 T HN 0.286 nan 8.240 nan 0.000 0.536 237 S N 3.069 118.910 115.700 0.235 0.000 2.438 237 S HA 0.435 4.947 4.470 0.070 0.000 0.293 237 S C -0.807 173.968 174.600 0.291 0.000 1.141 237 S CA -0.613 57.726 58.200 0.231 0.000 1.080 237 S CB 0.136 63.416 63.200 0.133 0.000 0.978 237 S HN 0.501 nan 8.310 nan 0.000 0.479 238 Y N 1.867 122.235 120.300 0.113 0.000 2.446 238 Y HA 0.479 5.071 4.550 0.069 0.000 0.338 238 Y C 0.464 176.449 175.900 0.142 0.000 1.055 238 Y CA -1.068 57.108 58.100 0.126 0.000 1.101 238 Y CB 1.215 39.760 38.460 0.141 0.000 1.221 238 Y HN 0.453 nan 8.280 nan 0.000 0.460 239 K N 2.098 122.625 120.400 0.211 0.000 2.123 239 K HA 0.571 4.933 4.320 0.070 0.000 0.248 239 K C -1.583 175.145 176.600 0.214 0.000 0.969 239 K CA -0.689 55.676 56.287 0.130 0.000 0.882 239 K CB 1.382 33.877 32.500 -0.008 0.000 1.080 239 K HN 0.570 nan 8.250 nan 0.000 0.441 240 Y N -2.471 117.859 120.300 0.049 0.000 2.597 240 Y HA 0.819 5.411 4.550 0.070 0.000 0.340 240 Y C -0.206 175.676 175.900 -0.030 0.000 1.097 240 Y CA -1.108 57.012 58.100 0.033 0.000 1.037 240 Y CB 1.763 40.276 38.460 0.089 0.000 1.305 240 Y HN 0.705 nan 8.280 nan 0.000 0.463 241 G N 0.351 109.108 108.800 -0.072 0.000 2.324 241 G HA2 0.429 4.432 3.960 0.070 0.000 0.293 241 G HA3 0.429 4.432 3.960 0.070 0.000 0.293 241 G C -1.349 172.956 174.900 -0.993 0.000 1.297 241 G CA -0.580 44.276 45.100 -0.408 0.000 0.853 241 G HN 1.306 nan 8.290 nan 0.000 0.535 242 S N -0.827 114.315 115.700 -0.929 0.000 2.585 242 S HA 0.421 4.934 4.470 0.070 0.000 0.273 242 S C 1.650 176.038 174.600 -0.355 0.000 1.339 242 S CA 0.043 57.815 58.200 -0.712 0.000 1.028 242 S CB 0.914 63.910 63.200 -0.339 0.000 0.906 242 S HN 0.662 nan 8.310 nan 0.000 0.528 243 I N 1.386 121.812 120.570 -0.240 0.000 2.163 243 I HA -0.170 4.043 4.170 0.070 0.000 0.243 243 I C 2.355 178.415 176.117 -0.095 0.000 1.085 243 I CA 1.601 62.827 61.300 -0.123 0.000 1.347 243 I CB -0.334 37.633 38.000 -0.056 0.000 1.044 243 I HN 0.730 nan 8.210 nan 0.000 0.408 244 I N 0.515 121.026 120.570 -0.099 0.000 2.439 244 I HA -0.257 3.955 4.170 0.070 0.000 0.251 244 I C 2.540 178.599 176.117 -0.098 0.000 1.139 244 I CA 1.745 62.984 61.300 -0.102 0.000 1.438 244 I CB -0.032 37.897 38.000 -0.119 0.000 1.085 244 I HN 0.380 nan 8.210 nan 0.000 0.427 245 T N -3.801 110.690 114.554 -0.106 0.000 3.043 245 T HA 0.003 4.395 4.350 0.070 0.000 0.263 245 T C 1.537 176.189 174.700 -0.080 0.000 1.094 245 T CA 1.203 63.250 62.100 -0.088 0.000 1.127 245 T CB -0.269 68.543 68.868 -0.093 0.000 0.905 245 T HN 0.210 nan 8.240 nan 0.000 0.490 246 T N 1.090 115.586 114.554 -0.096 0.000 3.010 246 T HA 0.414 4.806 4.350 0.070 0.000 0.252 246 T C 1.514 176.188 174.700 -0.043 0.000 1.047 246 T CA 0.424 62.473 62.100 -0.086 0.000 1.140 246 T CB 0.027 68.823 68.868 -0.119 0.000 0.885 246 T HN 0.363 nan 8.240 nan 0.000 0.464 247 I N -2.258 118.301 120.570 -0.018 0.000 4.791 247 I HA 0.411 4.623 4.170 0.070 0.000 0.235 247 I C -0.242 175.957 176.117 0.137 0.000 1.007 247 I CA -0.486 60.834 61.300 0.033 0.000 1.764 247 I CB 0.568 38.580 38.000 0.021 0.000 1.526 247 I HN 0.066 nan 8.210 nan 0.000 0.462 248 Y N 0.238 120.512 120.300 -0.043 0.000 2.774 248 Y HA 0.218 4.810 4.550 0.070 0.000 0.346 248 Y C -0.919 174.970 175.900 -0.018 0.000 1.222 248 Y CA -1.147 56.935 58.100 -0.030 0.000 1.088 248 Y CB 0.947 39.392 38.460 -0.024 0.000 1.354 248 Y HN 0.139 nan 8.280 nan 0.000 0.455 249 Q N 2.323 121.813 119.800 -0.517 0.000 2.315 249 Q HA 0.537 4.920 4.340 0.070 0.000 0.289 249 Q C -1.312 174.695 176.000 0.012 0.000 1.044 249 Q CA 0.658 56.306 55.803 -0.258 0.000 0.920 249 Q CB 0.401 28.902 28.738 -0.395 0.000 1.214 249 Q HN 0.715 nan 8.270 nan 0.000 0.392 250 A N 3.145 125.994 122.820 0.048 0.000 2.437 250 A HA 0.535 4.897 4.320 0.070 0.000 0.293 250 A C -0.944 176.713 177.584 0.122 0.000 1.038 250 A CA -0.518 51.579 52.037 0.101 0.000 0.708 250 A CB 1.569 20.629 19.000 0.101 0.000 1.251 250 A HN 0.780 nan 8.150 nan 0.000 0.409 251 S N 0.939 116.708 115.700 0.114 0.000 2.681 251 S HA 0.756 5.268 4.470 0.070 0.000 0.299 251 S C 0.876 175.546 174.600 0.117 0.000 1.113 251 S CA 0.100 58.368 58.200 0.114 0.000 1.013 251 S CB 1.431 64.648 63.200 0.029 0.000 1.076 251 S HN 2.634 nan 8.310 nan 0.000 0.534 252 G N 0.079 108.954 108.800 0.124 0.000 2.160 252 G HA2 -0.044 3.958 3.960 0.070 0.000 0.251 252 G HA3 -0.044 3.958 3.960 0.070 0.000 0.251 252 G C 0.438 175.533 174.900 0.326 0.000 1.008 252 G CA -0.105 45.141 45.100 0.244 0.000 0.724 252 G HN 1.336 nan 8.290 nan 0.000 0.514 253 G N -0.541 108.387 108.800 0.215 0.000 2.448 253 G HA2 0.625 4.627 3.960 0.070 0.000 0.285 253 G HA3 0.625 4.627 3.960 0.070 0.000 0.285 253 G C 1.169 175.974 174.900 -0.158 0.000 1.176 253 G CA 0.783 45.932 45.100 0.083 0.000 0.852 253 G HN 1.217 nan 8.290 nan 0.000 0.530 254 S N 0.959 116.300 115.700 -0.599 0.000 2.383 254 S HA -0.170 4.342 4.470 0.070 0.000 0.227 254 S C 2.248 176.574 174.600 -0.455 0.000 1.026 254 S CA 1.351 58.846 58.200 -1.174 0.000 0.981 254 S CB -0.497 61.860 63.200 -1.404 0.000 0.818 254 S HN 0.808 nan 8.310 nan 0.000 0.472 255 I N -0.552 119.942 120.570 -0.126 0.000 2.761 255 I HA 0.069 4.281 4.170 0.070 0.000 0.261 255 I C 1.295 177.429 176.117 0.029 0.000 1.198 255 I CA 1.090 62.376 61.300 -0.024 0.000 1.482 255 I CB -0.391 37.679 38.000 0.117 0.000 1.100 255 I HN -0.053 nan 8.210 nan 0.000 0.445 256 D N 1.016 121.496 120.400 0.133 0.000 2.117 256 D HA -0.183 4.500 4.640 0.070 0.000 0.198 256 D C 1.616 178.111 176.300 0.325 0.000 0.982 256 D CA 1.350 55.568 54.000 0.363 0.000 0.828 256 D CB -0.364 40.753 40.800 0.528 0.000 0.967 256 D HN 0.655 nan 8.370 nan 0.000 0.464 257 W N 2.062 123.376 121.300 0.023 0.000 2.355 257 W HA -0.228 4.476 4.660 0.073 0.000 0.309 257 W C 2.591 179.045 176.519 -0.110 0.000 1.206 257 W CA 2.760 60.104 57.345 -0.002 0.000 1.284 257 W CB -0.399 29.097 29.460 0.061 0.000 1.145 257 W HN 0.009 nan 8.180 nan 0.000 0.502 258 S N -1.026 114.481 115.700 -0.322 0.000 2.368 258 S HA -0.324 4.188 4.470 0.070 0.000 0.225 258 S C 1.879 176.233 174.600 -0.411 0.000 1.030 258 S CA 1.326 59.115 58.200 -0.686 0.000 0.999 258 S CB -1.551 61.060 63.200 -0.981 0.000 0.844 258 S HN 0.479 nan 8.310 nan 0.000 0.459 259 Y N 3.137 123.265 120.300 -0.287 0.000 2.224 259 Y HA -0.032 4.560 4.550 0.070 0.000 0.289 259 Y C 1.941 177.733 175.900 -0.179 0.000 1.146 259 Y CA 1.731 59.706 58.100 -0.209 0.000 1.182 259 Y CB -0.526 37.817 38.460 -0.194 0.000 0.983 259 Y HN 0.232 nan 8.280 nan 0.000 0.524 260 N N -0.167 118.489 118.700 -0.074 0.000 2.512 260 N HA -0.097 4.685 4.740 0.070 0.000 0.183 260 N C 1.027 176.342 175.510 -0.325 0.000 1.073 260 N CA 0.682 53.660 53.050 -0.120 0.000 0.911 260 N CB -0.135 38.367 38.487 0.026 0.000 0.964 260 N HN 0.449 nan 8.380 nan 0.000 0.447 261 Q N -0.610 118.877 119.800 -0.523 0.000 2.403 261 Q HA 0.224 4.606 4.340 0.070 0.000 0.203 261 Q C 0.939 176.732 176.000 -0.345 0.000 0.932 261 Q CA 0.217 55.720 55.803 -0.500 0.000 0.945 261 Q CB 0.060 28.346 28.738 -0.754 0.000 1.045 261 Q HN 0.368 nan 8.270 nan 0.000 0.511 262 G N 1.031 109.605 108.800 -0.377 0.000 2.141 262 G HA2 -0.234 3.768 3.960 0.070 0.000 0.231 262 G HA3 -0.234 3.768 3.960 0.070 0.000 0.231 262 G C 0.083 174.817 174.900 -0.277 0.000 0.984 262 G CA -0.257 44.644 45.100 -0.332 0.000 0.660 262 G HN 0.345 nan 8.290 nan 0.000 0.525 263 I N 1.356 121.770 120.570 -0.260 0.000 2.269 263 I HA 0.206 4.419 4.170 0.070 0.000 0.293 263 I C 1.560 177.610 176.117 -0.112 0.000 1.106 263 I CA -0.224 61.026 61.300 -0.084 0.000 1.248 263 I CB 1.172 39.185 38.000 0.021 0.000 1.444 263 I HN 0.173 nan 8.210 nan 0.000 0.497 264 K N 5.170 125.456 120.400 -0.189 0.000 2.057 264 K HA -0.130 4.232 4.320 0.070 0.000 0.206 264 K C 0.167 176.634 176.600 -0.221 0.000 1.050 264 K CA 1.406 57.507 56.287 -0.309 0.000 0.935 264 K CB 0.119 32.273 32.500 -0.576 0.000 0.715 264 K HN 0.423 nan 8.250 nan 0.000 0.439 265 Y N 1.434 121.849 120.300 0.192 0.000 2.667 265 Y HA 0.196 4.788 4.550 0.070 0.000 0.340 265 Y C -0.552 175.505 175.900 0.261 0.000 1.303 265 Y CA -0.354 57.903 58.100 0.262 0.000 1.769 265 Y CB 0.485 39.196 38.460 0.419 0.000 1.804 265 Y HN -0.142 nan 8.280 nan 0.000 0.451 266 S N 3.092 118.810 115.700 0.031 0.000 2.498 266 S HA 0.659 5.171 4.470 0.070 0.000 0.324 266 S C -0.909 173.597 174.600 -0.156 0.000 1.071 266 S CA -0.514 57.762 58.200 0.127 0.000 1.113 266 S CB 0.232 63.492 63.200 0.101 0.000 0.976 266 S HN 0.295 nan 8.310 nan 0.000 0.462 267 F N 0.705 120.859 119.950 0.341 0.000 2.588 267 F HA 0.469 5.037 4.527 0.069 0.000 0.310 267 F C 0.392 176.376 175.800 0.306 0.000 1.082 267 F CA -0.703 57.452 58.000 0.259 0.000 0.929 267 F CB 2.180 41.299 39.000 0.198 0.000 1.254 267 F HN 0.203 nan 8.300 nan 0.000 0.455 268 T N 2.742 117.537 114.554 0.403 0.000 2.779 268 T HA 0.533 4.925 4.350 0.070 0.000 0.280 268 T C -1.005 173.900 174.700 0.341 0.000 0.987 268 T CA -0.407 61.930 62.100 0.395 0.000 0.966 268 T CB 0.454 69.471 68.868 0.249 0.000 0.933 268 T HN 0.160 nan 8.240 nan 0.000 0.442 269 F N 2.261 122.423 119.950 0.354 0.000 2.404 269 F HA 0.383 4.953 4.527 0.071 0.000 0.339 269 F C 1.016 177.027 175.800 0.351 0.000 1.105 269 F CA -0.840 57.375 58.000 0.358 0.000 1.087 269 F CB 1.135 40.342 39.000 0.346 0.000 1.143 269 F HN 0.331 nan 8.300 nan 0.000 0.491 270 E N 4.840 125.322 120.200 0.470 0.000 2.114 270 E HA 0.339 4.731 4.350 0.070 0.000 0.266 270 E C -0.267 176.523 176.600 0.315 0.000 0.896 270 E CA -0.282 56.322 56.400 0.340 0.000 0.750 270 E CB 1.777 31.572 29.700 0.157 0.000 1.121 270 E HN 0.536 nan 8.360 nan 0.000 0.413 271 L N 1.628 123.062 121.223 0.352 0.000 2.600 271 L HA 0.380 4.762 4.340 0.070 0.000 0.221 271 L C 1.267 178.262 176.870 0.208 0.000 1.197 271 L CA -0.774 54.274 54.840 0.346 0.000 0.838 271 L CB 0.203 42.446 42.059 0.306 0.000 1.474 271 L HN 0.276 nan 8.230 nan 0.000 0.514 272 R N 0.443 121.063 120.500 0.199 0.000 2.811 272 R HA -0.010 4.372 4.340 0.070 0.000 0.265 272 R C -0.679 175.702 176.300 0.134 0.000 1.026 272 R CA -0.176 56.004 56.100 0.133 0.000 1.142 272 R CB 0.101 30.473 30.300 0.120 0.000 1.027 272 R HN 0.612 nan 8.270 nan 0.000 0.465 273 D N -0.771 119.659 120.400 0.051 0.000 2.494 273 D HA 0.040 4.722 4.640 0.070 0.000 0.256 273 D C 0.733 177.070 176.300 0.062 0.000 1.197 273 D CA -0.337 53.677 54.000 0.023 0.000 1.096 273 D CB -0.247 40.551 40.800 -0.003 0.000 1.191 273 D HN 0.494 nan 8.370 nan 0.000 0.608 274 T N -5.494 109.066 114.554 0.010 0.000 3.134 274 T HA 0.535 4.928 4.350 0.070 0.000 0.260 274 T C 1.164 175.892 174.700 0.047 0.000 1.027 274 T CA 0.267 62.412 62.100 0.074 0.000 0.913 274 T CB -0.051 68.825 68.868 0.014 0.000 1.046 274 T HN 0.892 nan 8.240 nan 0.000 0.553 275 G N 1.701 110.380 108.800 -0.201 0.000 2.672 275 G HA2 -0.181 3.821 3.960 0.070 0.000 0.197 275 G HA3 -0.181 3.821 3.960 0.070 0.000 0.197 275 G C 0.874 175.566 174.900 -0.346 0.000 0.995 275 G CA 0.195 45.101 45.100 -0.323 0.000 0.754 275 G HN 0.462 nan 8.290 nan 0.000 0.505 276 R N -0.508 119.803 120.500 -0.314 0.000 2.083 276 R HA 0.002 4.384 4.340 0.070 0.000 0.237 276 R C 1.913 177.851 176.300 -0.605 0.000 1.137 276 R CA 2.346 58.179 56.100 -0.445 0.000 0.951 276 R CB -0.223 29.784 30.300 -0.488 0.000 0.851 276 R HN 0.475 nan 8.270 nan 0.000 0.434 277 Y N -1.212 118.941 120.300 -0.245 0.000 2.483 277 Y HA 0.339 4.931 4.550 0.071 0.000 0.258 277 Y C 1.515 177.182 175.900 -0.388 0.000 1.083 277 Y CA 0.367 58.325 58.100 -0.237 0.000 1.283 277 Y CB 0.475 38.843 38.460 -0.154 0.000 1.178 277 Y HN 0.397 nan 8.280 nan 0.000 0.515 278 G N 1.082 109.532 108.800 -0.583 0.000 2.591 278 G HA2 -0.391 3.611 3.960 0.070 0.000 0.298 278 G HA3 -0.391 3.611 3.960 0.070 0.000 0.298 278 G C 0.754 175.235 174.900 -0.697 0.000 1.195 278 G CA 0.758 45.083 45.100 -1.292 0.000 0.989 278 G HN 0.201 nan 8.290 nan 0.000 0.551 279 F N -0.029 119.839 119.950 -0.137 0.000 2.502 279 F HA 0.276 4.846 4.527 0.072 0.000 0.298 279 F C 1.981 177.705 175.800 -0.126 0.000 1.111 279 F CA 0.677 58.663 58.000 -0.023 0.000 1.445 279 F CB -0.103 38.883 39.000 -0.022 0.000 1.081 279 F HN 0.089 nan 8.300 nan 0.000 0.558 280 L N 1.085 122.301 121.223 -0.011 0.000 2.990 280 L HA 0.225 4.608 4.340 0.070 0.000 0.231 280 L C -0.151 176.696 176.870 -0.038 0.000 1.341 280 L CA -0.470 54.322 54.840 -0.080 0.000 1.208 280 L CB -1.022 40.996 42.059 -0.069 0.000 1.571 280 L HN -0.022 nan 8.230 nan 0.000 0.453 281 L N 2.447 123.676 121.223 0.010 0.000 2.513 281 L HA 0.251 4.634 4.340 0.070 0.000 0.272 281 L C -1.874 175.006 176.870 0.016 0.000 1.187 281 L CA -0.839 54.008 54.840 0.012 0.000 0.895 281 L CB 0.139 42.265 42.059 0.112 0.000 1.147 281 L HN 0.147 nan 8.230 nan 0.000 0.483 282 P HA 0.046 nan 4.420 nan 0.000 0.267 282 P C -0.077 177.213 177.300 -0.015 0.000 1.200 282 P CA 0.161 63.167 63.100 -0.157 0.000 0.772 282 P CB 0.719 32.188 31.700 -0.385 0.000 0.855 283 A N 2.374 125.199 122.820 0.008 0.000 2.019 283 A HA -0.170 4.192 4.320 0.070 0.000 0.219 283 A C 2.018 179.491 177.584 -0.185 0.000 1.164 283 A CA 2.009 53.927 52.037 -0.199 0.000 0.644 283 A CB -1.578 17.305 19.000 -0.195 0.000 0.805 283 A HN 0.610 nan 8.150 nan 0.000 0.449 284 S N -0.662 114.958 115.700 -0.133 0.000 2.500 284 S HA -0.160 4.352 4.470 0.070 0.000 0.239 284 S C 1.478 175.997 174.600 -0.135 0.000 0.989 284 S CA 1.233 59.359 58.200 -0.122 0.000 0.951 284 S CB -0.342 62.796 63.200 -0.104 0.000 0.759 284 S HN 0.722 nan 8.310 nan 0.000 0.523 285 Q N -0.076 119.643 119.800 -0.134 0.000 2.319 285 Q HA 0.353 4.735 4.340 0.070 0.000 0.202 285 Q C 1.525 177.444 176.000 -0.134 0.000 0.896 285 Q CA -0.062 55.662 55.803 -0.131 0.000 0.942 285 Q CB -0.112 28.574 28.738 -0.086 0.000 1.083 285 Q HN 0.601 nan 8.270 nan 0.000 0.510 286 I N 0.384 120.859 120.570 -0.158 0.000 2.142 286 I HA -0.292 3.920 4.170 0.070 0.000 0.240 286 I C 1.711 177.690 176.117 -0.230 0.000 1.078 286 I CA 1.066 62.262 61.300 -0.172 0.000 1.343 286 I CB -0.144 37.714 38.000 -0.236 0.000 1.046 286 I HN 0.211 nan 8.210 nan 0.000 0.405 287 I N 0.602 121.034 120.570 -0.230 0.000 2.252 287 I HA -0.113 4.100 4.170 0.070 0.000 0.245 287 I C -0.285 175.623 176.117 -0.348 0.000 1.102 287 I CA 1.298 62.389 61.300 -0.348 0.000 1.385 287 I CB -2.589 35.321 38.000 -0.149 0.000 1.064 287 I HN 0.105 nan 8.210 nan 0.000 0.414 288 P HA -0.096 nan 4.420 nan 0.000 0.216 288 P C 1.805 179.026 177.300 -0.131 0.000 1.150 288 P CA 1.644 64.587 63.100 -0.262 0.000 0.837 288 P CB -0.206 31.122 31.700 -0.620 0.000 0.786 289 T N -0.445 114.018 114.554 -0.151 0.000 2.708 289 T HA -0.135 4.258 4.350 0.070 0.000 0.266 289 T C 1.916 176.552 174.700 -0.107 0.000 1.037 289 T CA 1.750 63.819 62.100 -0.053 0.000 1.146 289 T CB -0.942 67.912 68.868 -0.023 0.000 0.865 289 T HN 0.052 nan 8.240 nan 0.000 0.435 290 A N 1.229 123.858 122.820 -0.319 0.000 1.902 290 A HA -0.155 4.207 4.320 0.070 0.000 0.217 290 A C 2.282 179.593 177.584 -0.455 0.000 1.181 290 A CA 1.518 53.277 52.037 -0.464 0.000 0.623 290 A CB -0.629 17.814 19.000 -0.929 0.000 0.818 290 A HN 0.543 nan 8.150 nan 0.000 0.443 291 Q N -0.413 119.028 119.800 -0.599 0.000 2.084 291 Q HA -0.217 4.165 4.340 0.070 0.000 0.202 291 Q C 2.137 178.190 176.000 0.089 0.000 0.978 291 Q CA 1.678 57.331 55.803 -0.251 0.000 0.844 291 Q CB -0.234 28.470 28.738 -0.057 0.000 0.898 291 Q HN 0.964 nan 8.270 nan 0.000 0.426 292 E N -0.082 120.183 120.200 0.108 0.000 2.106 292 E HA -0.136 4.256 4.350 0.070 0.000 0.192 292 E C 1.615 178.269 176.600 0.089 0.000 0.984 292 E CA 1.527 57.995 56.400 0.114 0.000 0.806 292 E CB -0.230 29.582 29.700 0.188 0.000 0.750 292 E HN 0.102 nan 8.360 nan 0.000 0.458 293 T N 0.987 115.616 114.554 0.125 0.000 2.821 293 T HA -0.184 4.208 4.350 0.070 0.000 0.267 293 T C 1.206 176.010 174.700 0.172 0.000 1.046 293 T CA 1.204 63.370 62.100 0.112 0.000 1.139 293 T CB -0.560 68.386 68.868 0.129 0.000 0.871 293 T HN 0.439 nan 8.240 nan 0.000 0.454 294 W N 1.494 122.869 121.300 0.126 0.000 2.338 294 W HA -0.195 4.508 4.660 0.071 0.000 0.304 294 W C 1.405 177.884 176.519 -0.066 0.000 1.212 294 W CA 0.484 57.810 57.345 -0.033 0.000 1.264 294 W CB -0.276 29.270 29.460 0.143 0.000 1.142 294 W HN 0.145 nan 8.180 nan 0.000 0.512 295 L N 1.369 122.466 121.223 -0.211 0.000 2.083 295 L HA -0.066 4.316 4.340 0.070 0.000 0.209 295 L C 2.903 179.590 176.870 -0.305 0.000 1.083 295 L CA 2.263 56.895 54.840 -0.347 0.000 0.752 295 L CB -1.890 40.075 42.059 -0.157 0.000 0.899 295 L HN 0.095 nan 8.230 nan 0.000 0.433 296 G N -1.311 107.390 108.800 -0.166 0.000 2.404 296 G HA2 -0.166 3.836 3.960 0.070 0.000 0.215 296 G HA3 -0.166 3.836 3.960 0.070 0.000 0.215 296 G C 1.698 176.567 174.900 -0.053 0.000 1.174 296 G CA 0.950 46.016 45.100 -0.056 0.000 0.780 296 G HN 0.263 nan 8.290 nan 0.000 0.537 297 V N 0.734 120.550 119.914 -0.164 0.000 2.343 297 V HA -0.121 4.041 4.120 0.070 0.000 0.247 297 V C 2.682 178.581 176.094 -0.325 0.000 1.051 297 V CA 1.595 63.792 62.300 -0.170 0.000 1.036 297 V CB -0.402 31.304 31.823 -0.195 0.000 0.654 297 V HN 0.350 nan 8.190 nan 0.000 0.451 298 L N 0.073 120.872 121.223 -0.707 0.000 2.083 298 L HA -0.146 4.236 4.340 0.070 0.000 0.209 298 L C 2.409 179.070 176.870 -0.348 0.000 1.083 298 L CA 2.396 56.808 54.840 -0.713 0.000 0.752 298 L CB -0.996 40.373 42.059 -1.149 0.000 0.899 298 L HN 0.345 nan 8.230 nan 0.000 0.433 299 T N -0.061 114.316 114.554 -0.294 0.000 2.746 299 T HA -0.153 4.239 4.350 0.070 0.000 0.267 299 T C 1.959 176.566 174.700 -0.156 0.000 1.039 299 T CA 2.034 64.018 62.100 -0.194 0.000 1.142 299 T CB -0.316 68.440 68.868 -0.187 0.000 0.866 299 T HN 0.347 nan 8.240 nan 0.000 0.444 300 I N 0.653 121.127 120.570 -0.160 0.000 2.252 300 I HA -0.147 4.065 4.170 0.070 0.000 0.245 300 I C 2.502 178.576 176.117 -0.073 0.000 1.102 300 I CA 1.264 62.483 61.300 -0.136 0.000 1.385 300 I CB -0.374 37.550 38.000 -0.127 0.000 1.064 300 I HN 0.247 nan 8.210 nan 0.000 0.414 301 M N 0.003 119.565 119.600 -0.063 0.000 2.159 301 M HA -0.209 4.314 4.480 0.070 0.000 0.263 301 M C 2.079 178.343 176.300 -0.060 0.000 1.063 301 M CA 1.763 57.043 55.300 -0.033 0.000 1.110 301 M CB -0.457 32.132 32.600 -0.019 0.000 1.374 301 M HN 0.180 nan 8.290 nan 0.000 0.411 302 E N -0.737 119.418 120.200 -0.075 0.000 2.110 302 E HA -0.239 4.153 4.350 0.070 0.000 0.193 302 E C 1.827 178.381 176.600 -0.077 0.000 0.988 302 E CA 1.235 57.593 56.400 -0.069 0.000 0.804 302 E CB -0.194 29.465 29.700 -0.068 0.000 0.745 302 E HN 0.547 nan 8.360 nan 0.000 0.458 303 H N -0.189 118.774 119.070 -0.179 0.000 2.423 303 H HA -0.025 4.573 4.556 0.070 0.000 0.297 303 H C 1.875 177.022 175.328 -0.302 0.000 1.075 303 H CA 1.822 57.740 56.048 -0.217 0.000 1.342 303 H CB 0.137 29.753 29.762 -0.243 0.000 1.395 303 H HN -0.018 nan 8.280 nan 0.000 0.530 304 T N -0.547 113.832 114.554 -0.292 0.000 2.821 304 T HA -0.131 4.261 4.350 0.070 0.000 0.267 304 T C 2.113 176.740 174.700 -0.122 0.000 1.046 304 T CA 1.087 63.011 62.100 -0.293 0.000 1.139 304 T CB -0.464 68.334 68.868 -0.117 0.000 0.871 304 T HN 0.228 nan 8.240 nan 0.000 0.454 305 V N 2.284 122.137 119.914 -0.102 0.000 2.427 305 V HA -0.094 4.068 4.120 0.070 0.000 0.248 305 V C 1.786 177.832 176.094 -0.080 0.000 1.051 305 V CA 1.589 63.850 62.300 -0.065 0.000 1.048 305 V CB -0.378 31.409 31.823 -0.061 0.000 0.666 305 V HN 0.438 nan 8.190 nan 0.000 0.456 306 N N 0.369 118.988 118.700 -0.135 0.000 2.353 306 N HA 0.089 4.871 4.740 0.070 0.000 0.185 306 N C 0.366 175.786 175.510 -0.150 0.000 1.098 306 N CA 0.225 53.195 53.050 -0.134 0.000 0.872 306 N CB 0.078 38.475 38.487 -0.150 0.000 0.970 306 N HN 0.594 nan 8.380 nan 0.000 0.467 307 N N 0.000 118.594 118.700 -0.176 0.000 1.763 307 N HA 0.000 4.782 4.740 0.070 0.000 0.220 307 N CA 0.000 52.995 53.050 -0.091 0.000 0.885 307 N CB 0.000 38.369 38.487 -0.196 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667