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 2vdm_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPNIcTTRGV SScQQcLAVS PMcAWcSDEA LPLGSPRcDL KENLLKDNcA DATA SEQUENCE PESIEFPVSE ARVLEDRPLS DKXXXXXSQV TQVSPQRIAL RLRPDDSKNF DATA SEQUENCE SIQVRQVEDY PVDIYYLMDL SYSMKDDLWS IQNLGTKLAT QMRKLTSNLR DATA SEQUENCE IGFGAFVDKP VSPYMYISPP EALENPcYDM KTTcLPMFGY KHVLTLTDQV DATA SEQUENCE TRFNEEVKKQ SVSRNRDAPE GGFDAIMQAT VcDEKIGWRN DASHLLVFTT DATA SEQUENCE DAKTHIALDG RLAGIVQPND GQcHVGSDNH YSASTTMDYP SLGLMTEKLS DATA SEQUENCE QKNINLIFAV TENVVNLYQN YSELIPGTTV GVLSMDSSNV LQLIVDAYGK DATA SEQUENCE IRSKVELEVR DLPEELSLSF NATcLNNEVI PGLKScMGLK IGDTVSFSIE DATA SEQUENCE AKVRGcPQEK EKSFTIKPVG FKDSLIVQVT FDcDcAcQAQ AEPNSHRcNN DATA SEQUENCE GNGTFEcGVc R 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 P HA 0.483 nan 4.420 nan 0.000 0.276 2 P C -1.041 176.260 177.300 0.003 0.000 1.244 2 P CA -0.284 62.816 63.100 -0.000 0.000 0.801 2 P CB 1.171 32.872 31.700 0.001 0.000 1.006 3 N N -0.227 118.476 118.700 0.005 0.000 2.502 3 N HA 0.178 4.918 4.740 0.000 0.000 0.280 3 N C 0.751 176.271 175.510 0.017 0.000 1.223 3 N CA -0.848 52.209 53.050 0.010 0.000 0.966 3 N CB 0.630 39.123 38.487 0.010 0.000 1.203 3 N HN 0.398 nan 8.380 nan 0.000 0.565 4 I N -0.400 120.183 120.570 0.023 0.000 2.676 4 I HA -0.184 3.986 4.170 0.000 0.000 0.259 4 I C 0.915 177.054 176.117 0.038 0.000 1.194 4 I CA 0.628 61.945 61.300 0.027 0.000 1.473 4 I CB -0.053 37.964 38.000 0.028 0.000 1.096 4 I HN 0.645 nan 8.210 nan 0.000 0.443 5 c N 0.277 118.904 118.600 0.044 0.000 2.462 5 c HA -0.154 4.416 4.570 0.000 0.000 0.278 5 c C 2.968 177.093 174.090 0.058 0.000 1.253 5 c CA 1.529 57.895 56.329 0.062 0.000 1.713 5 c CB -1.488 41.062 42.510 0.067 0.000 2.049 5 c HN 0.614 nan 8.230 nan 0.000 0.477 6 T N -0.106 114.469 114.554 0.035 0.000 2.737 6 T HA -0.144 4.206 4.350 0.000 0.000 0.265 6 T C 1.155 175.872 174.700 0.029 0.000 1.038 6 T CA 1.997 64.112 62.100 0.024 0.000 1.144 6 T CB -1.034 67.836 68.868 0.004 0.000 0.866 6 T HN 0.616 nan 8.240 nan 0.000 0.434 7 T N 0.213 114.782 114.554 0.025 0.000 3.285 7 T HA 0.484 4.834 4.350 0.000 0.000 0.232 7 T C 0.174 174.890 174.700 0.027 0.000 0.973 7 T CA -0.826 61.287 62.100 0.023 0.000 1.023 7 T CB -0.453 68.424 68.868 0.015 0.000 1.158 7 T HN 0.331 nan 8.240 nan 0.000 0.590 8 R N 0.466 120.988 120.500 0.036 0.000 2.734 8 R HA 0.373 4.713 4.340 0.000 0.000 0.242 8 R C 1.255 177.581 176.300 0.043 0.000 1.617 8 R CA 0.003 56.124 56.100 0.035 0.000 1.572 8 R CB 0.463 30.783 30.300 0.034 0.000 1.477 8 R HN 0.591 nan 8.270 nan 0.000 0.707 9 G N 1.298 110.122 108.800 0.041 0.000 5.218 9 G HA2 -0.477 3.483 3.960 0.000 0.000 0.342 9 G HA3 -0.477 3.483 3.960 0.000 0.000 0.342 9 G C 0.388 175.331 174.900 0.070 0.000 1.391 9 G CA 1.126 46.254 45.100 0.045 0.000 1.096 9 G HN 1.220 nan 8.290 nan 0.000 0.831 10 V N -2.785 117.179 119.914 0.082 0.000 5.919 10 V HA -0.129 3.991 4.120 0.000 0.000 0.195 10 V C 0.976 177.176 176.094 0.175 0.000 0.690 10 V CA 1.888 64.272 62.300 0.140 0.000 0.572 10 V CB -2.341 29.604 31.823 0.204 0.000 0.449 10 V HN 1.679 nan 8.190 nan 0.000 0.430 11 S N 0.689 116.449 115.700 0.100 0.000 2.558 11 S HA 0.356 4.826 4.470 0.000 0.000 0.217 11 S C 0.786 175.419 174.600 0.055 0.000 0.975 11 S CA 0.530 58.788 58.200 0.096 0.000 0.912 11 S CB 0.187 63.414 63.200 0.045 0.000 0.776 11 S HN 1.959 nan 8.310 nan 0.000 0.526 12 S N -1.229 114.416 115.700 -0.091 0.000 2.625 12 S HA 0.334 4.804 4.470 0.000 0.000 0.271 12 S C 0.561 174.566 174.600 -0.993 0.000 1.161 12 S CA -0.566 57.370 58.200 -0.440 0.000 0.820 12 S CB 0.830 63.858 63.200 -0.287 0.000 1.137 12 S HN 0.098 nan 8.310 nan 0.000 0.470 13 c N 0.455 118.185 118.600 -1.450 0.000 2.422 13 c HA -0.021 4.549 4.570 0.000 0.000 0.279 13 c C 2.611 176.366 174.090 -0.559 0.000 1.305 13 c CA 1.800 57.282 56.329 -1.411 0.000 1.757 13 c CB -1.559 40.219 42.510 -1.221 0.000 1.962 13 c HN 1.000 nan 8.230 nan 0.000 0.499 14 Q N -0.311 119.250 119.800 -0.399 0.000 2.079 14 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 14 Q C 2.278 178.192 176.000 -0.144 0.000 0.974 14 Q CA 1.712 57.388 55.803 -0.213 0.000 0.840 14 Q CB -0.098 28.540 28.738 -0.167 0.000 0.898 14 Q HN 0.744 nan 8.270 nan 0.000 0.430 15 Q N -0.728 118.987 119.800 -0.143 0.000 2.167 15 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 15 Q C 2.321 178.309 176.000 -0.020 0.000 0.970 15 Q CA 1.200 56.964 55.803 -0.065 0.000 0.855 15 Q CB -0.219 28.493 28.738 -0.044 0.000 0.911 15 Q HN 0.443 nan 8.270 nan 0.000 0.438 16 c N 0.474 119.062 118.600 -0.020 0.000 2.432 16 c HA -0.103 4.467 4.570 0.000 0.000 0.277 16 c C 2.337 176.474 174.090 0.080 0.000 1.249 16 c CA 0.703 57.093 56.329 0.102 0.000 1.725 16 c CB -0.894 41.775 42.510 0.264 0.000 2.028 16 c HN 0.507 nan 8.230 nan 0.000 0.477 17 L N 1.016 122.255 121.223 0.026 0.000 2.141 17 L HA -0.032 4.308 4.340 0.000 0.000 0.209 17 L C 2.943 179.819 176.870 0.009 0.000 1.094 17 L CA 1.418 56.272 54.840 0.024 0.000 0.763 17 L CB -0.860 41.192 42.059 -0.011 0.000 0.908 17 L HN 0.415 nan 8.230 nan 0.000 0.437 18 A N -0.223 122.592 122.820 -0.008 0.000 2.015 18 A HA -0.092 4.228 4.320 0.000 0.000 0.219 18 A C 2.340 179.925 177.584 0.001 0.000 1.163 18 A CA 1.247 53.276 52.037 -0.014 0.000 0.646 18 A CB -0.534 18.449 19.000 -0.027 0.000 0.806 18 A HN 0.196 nan 8.150 nan 0.000 0.448 19 V N -0.939 118.987 119.914 0.020 0.000 2.270 19 V HA -0.010 4.110 4.120 0.000 0.000 0.245 19 V C 1.290 177.402 176.094 0.029 0.000 1.043 19 V CA 1.873 64.190 62.300 0.028 0.000 1.014 19 V CB -0.279 31.572 31.823 0.047 0.000 0.645 19 V HN 0.611 nan 8.190 nan 0.000 0.447 20 S N -2.333 113.393 115.700 0.043 0.000 2.547 20 S HA 0.420 4.890 4.470 0.000 0.000 0.270 20 S C -2.592 172.043 174.600 0.058 0.000 1.150 20 S CA -0.790 57.438 58.200 0.046 0.000 0.850 20 S CB 1.910 65.142 63.200 0.053 0.000 1.118 20 S HN 0.043 nan 8.310 nan 0.000 0.461 21 P HA 0.013 nan 4.420 nan 0.000 0.226 21 P C 1.206 178.572 177.300 0.110 0.000 1.153 21 P CA 0.861 63.984 63.100 0.039 0.000 0.777 21 P CB -0.171 31.540 31.700 0.018 0.000 0.794 22 M N -3.553 116.144 119.600 0.162 0.000 2.495 22 M HA 0.184 4.664 4.480 0.000 0.000 0.237 22 M C -0.184 176.299 176.300 0.304 0.000 1.131 22 M CA 0.335 55.796 55.300 0.268 0.000 1.032 22 M CB -0.641 32.051 32.600 0.154 0.000 1.513 22 M HN -0.283 nan 8.290 nan 0.000 0.488 23 c N 2.693 121.446 118.600 0.255 0.000 2.539 23 c HA 0.832 5.402 4.570 0.000 0.000 0.392 23 c C 0.915 175.214 174.090 0.349 0.000 1.269 23 c CA -0.579 55.884 56.329 0.224 0.000 2.250 23 c CB 0.530 43.139 42.510 0.166 0.000 2.584 23 c HN 0.639 nan 8.230 nan 0.000 0.589 24 A N 2.949 125.924 122.820 0.258 0.000 2.430 24 A HA 0.873 5.193 4.320 0.000 0.000 0.300 24 A C -1.359 176.390 177.584 0.276 0.000 1.124 24 A CA -0.427 51.791 52.037 0.301 0.000 0.766 24 A CB 1.266 20.334 19.000 0.114 0.000 1.328 24 A HN 0.966 nan 8.150 nan 0.000 0.424 25 W N 1.315 122.660 121.300 0.075 0.000 2.739 25 W HA 0.498 5.158 4.660 0.000 0.000 0.331 25 W C -1.391 175.141 176.519 0.020 0.000 1.049 25 W CA -0.824 56.542 57.345 0.034 0.000 1.234 25 W CB 1.652 31.128 29.460 0.026 0.000 1.404 25 W HN 0.833 nan 8.180 nan 0.000 0.477 26 c N 4.993 123.310 118.600 -0.472 0.000 2.265 26 c HA 0.414 4.984 4.570 0.000 0.000 0.332 26 c C 1.123 174.980 174.090 -0.389 0.000 1.248 26 c CA -0.011 56.124 56.329 -0.323 0.000 1.727 26 c CB 0.106 42.437 42.510 -0.297 0.000 2.348 26 c HN 0.638 nan 8.230 nan 0.000 0.519 27 S N 2.577 118.261 115.700 -0.026 0.000 2.548 27 S HA 0.018 4.488 4.470 0.000 0.000 0.215 27 S C 0.219 174.836 174.600 0.028 0.000 0.976 27 S CA -0.039 58.221 58.200 0.100 0.000 0.908 27 S CB -0.313 63.004 63.200 0.195 0.000 0.781 27 S HN 0.949 nan 8.310 nan 0.000 0.519 28 D N 2.521 122.912 120.400 -0.015 0.000 2.472 28 D HA 0.010 4.650 4.640 0.000 0.000 0.248 28 D C 0.832 177.134 176.300 0.004 0.000 1.174 28 D CA 0.377 54.376 54.000 -0.002 0.000 0.883 28 D CB 0.537 41.325 40.800 -0.020 0.000 1.149 28 D HN 0.245 nan 8.370 nan 0.000 0.488 29 E N 2.565 122.790 120.200 0.042 0.000 2.274 29 E HA -0.090 4.260 4.350 0.000 0.000 0.194 29 E C 1.666 178.291 176.600 0.041 0.000 0.996 29 E CA 0.665 57.106 56.400 0.068 0.000 0.840 29 E CB 0.095 29.864 29.700 0.115 0.000 0.772 29 E HN 0.589 nan 8.360 nan 0.000 0.491 30 A N 1.050 123.884 122.820 0.022 0.000 2.119 30 A HA -0.031 4.289 4.320 0.000 0.000 0.217 30 A C 1.106 178.688 177.584 -0.003 0.000 1.153 30 A CA 0.066 52.110 52.037 0.011 0.000 0.692 30 A CB -0.240 18.765 19.000 0.007 0.000 0.799 30 A HN 0.180 nan 8.150 nan 0.000 0.458 31 L N 1.809 123.023 121.223 -0.016 0.000 2.490 31 L HA 0.242 4.582 4.340 0.000 0.000 0.274 31 L C -1.908 174.946 176.870 -0.026 0.000 1.201 31 L CA -1.418 53.401 54.840 -0.035 0.000 0.869 31 L CB 0.160 42.178 42.059 -0.068 0.000 1.123 31 L HN 0.114 nan 8.230 nan 0.000 0.484 32 P HA 0.067 nan 4.420 nan 0.000 0.274 32 P C 0.802 178.087 177.300 -0.025 0.000 1.231 32 P CA -0.287 62.802 63.100 -0.019 0.000 0.790 32 P CB 0.802 32.491 31.700 -0.018 0.000 0.951 33 L N 1.120 122.336 121.223 -0.012 0.000 2.191 33 L HA -0.105 4.235 4.340 0.000 0.000 0.212 33 L C 2.670 179.528 176.870 -0.021 0.000 1.103 33 L CA 1.818 56.651 54.840 -0.012 0.000 0.769 33 L CB -1.111 40.951 42.059 0.006 0.000 0.908 33 L HN 0.574 nan 8.230 nan 0.000 0.438 34 G N -0.941 107.847 108.800 -0.020 0.000 2.422 34 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 34 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 34 G C 0.876 175.754 174.900 -0.035 0.000 1.146 34 G CA 0.167 45.253 45.100 -0.022 0.000 0.769 34 G HN 0.291 nan 8.290 nan 0.000 0.547 35 S N 2.012 117.684 115.700 -0.047 0.000 2.549 35 S HA 0.360 4.830 4.470 0.000 0.000 0.283 35 S C -2.008 172.536 174.600 -0.092 0.000 1.320 35 S CA -0.831 57.330 58.200 -0.065 0.000 1.058 35 S CB 1.445 64.602 63.200 -0.071 0.000 0.882 35 S HN 0.188 nan 8.310 nan 0.000 0.498 36 P HA 0.284 nan 4.420 nan 0.000 0.275 36 P C 0.044 177.213 177.300 -0.218 0.000 1.227 36 P CA -0.391 62.634 63.100 -0.125 0.000 0.781 36 P CB 0.883 32.534 31.700 -0.082 0.000 0.906 37 R N 0.900 121.187 120.500 -0.355 0.000 2.140 37 R HA 0.095 4.435 4.340 0.000 0.000 0.213 37 R C 0.615 176.527 176.300 -0.646 0.000 1.059 37 R CA 0.550 56.233 56.100 -0.695 0.000 1.000 37 R CB -0.164 29.403 30.300 -1.221 0.000 0.910 37 R HN 0.467 nan 8.270 nan 0.000 0.455 38 c N 2.136 120.548 118.600 -0.314 0.000 2.225 38 c HA 0.370 4.940 4.570 0.000 0.000 0.328 38 c C -0.744 173.358 174.090 0.020 0.000 1.187 38 c CA -0.427 55.927 56.329 0.042 0.000 1.665 38 c CB -0.765 41.921 42.510 0.294 0.000 2.253 38 c HN 0.327 nan 8.230 nan 0.000 0.497 39 D N 2.647 123.057 120.400 0.017 0.000 2.692 39 D HA 0.362 5.002 4.640 0.000 0.000 0.303 39 D C -0.947 175.354 176.300 0.000 0.000 1.278 39 D CA -0.396 53.601 54.000 -0.005 0.000 0.852 39 D CB 1.317 42.086 40.800 -0.051 0.000 1.375 39 D HN 0.470 nan 8.370 nan 0.000 0.453 40 L N 1.718 122.927 121.223 -0.024 0.000 2.461 40 L HA 0.194 4.534 4.340 0.000 0.000 0.272 40 L C 1.975 178.770 176.870 -0.125 0.000 1.197 40 L CA 0.024 54.828 54.840 -0.060 0.000 0.836 40 L CB 0.540 42.568 42.059 -0.052 0.000 1.105 40 L HN 0.439 nan 8.230 nan 0.000 0.477 41 K N 1.309 121.559 120.400 -0.250 0.000 2.283 41 K HA -0.159 4.161 4.320 0.000 0.000 0.202 41 K C 1.451 177.933 176.600 -0.197 0.000 1.048 41 K CA 1.387 57.491 56.287 -0.306 0.000 0.948 41 K CB 0.284 32.405 32.500 -0.631 0.000 0.742 41 K HN 0.625 nan 8.250 nan 0.000 0.458 42 E N 0.293 120.398 120.200 -0.158 0.000 2.046 42 E HA -0.123 4.227 4.350 0.000 0.000 0.190 42 E C 1.669 178.220 176.600 -0.082 0.000 0.982 42 E CA 1.117 57.455 56.400 -0.104 0.000 0.800 42 E CB -0.114 29.538 29.700 -0.081 0.000 0.756 42 E HN 0.236 nan 8.360 nan 0.000 0.449 43 N N 0.583 119.237 118.700 -0.077 0.000 2.166 43 N HA -0.100 4.640 4.740 0.000 0.000 0.186 43 N C 1.761 177.228 175.510 -0.071 0.000 1.019 43 N CA 0.844 53.856 53.050 -0.064 0.000 0.856 43 N CB -0.166 38.288 38.487 -0.056 0.000 0.993 43 N HN 0.164 nan 8.380 nan 0.000 0.426 44 L N 0.401 121.573 121.223 -0.085 0.000 2.005 44 L HA -0.078 4.262 4.340 0.000 0.000 0.207 44 L C 2.172 178.998 176.870 -0.075 0.000 1.072 44 L CA 0.895 55.681 54.840 -0.089 0.000 0.744 44 L CB -0.559 41.441 42.059 -0.098 0.000 0.895 44 L HN 0.108 nan 8.230 nan 0.000 0.433 45 L N -0.085 121.094 121.223 -0.073 0.000 2.191 45 L HA -0.226 4.114 4.340 0.000 0.000 0.212 45 L C 2.644 179.485 176.870 -0.048 0.000 1.103 45 L CA 1.182 55.988 54.840 -0.058 0.000 0.769 45 L CB -0.446 41.577 42.059 -0.060 0.000 0.908 45 L HN 0.284 nan 8.230 nan 0.000 0.438 46 K N 0.135 120.504 120.400 -0.051 0.000 2.211 46 K HA -0.143 4.177 4.320 0.000 0.000 0.203 46 K C 0.182 176.758 176.600 -0.039 0.000 1.050 46 K CA 1.169 57.431 56.287 -0.041 0.000 0.945 46 K CB 0.162 32.637 32.500 -0.041 0.000 0.732 46 K HN 0.223 nan 8.250 nan 0.000 0.451 47 D N 1.149 121.521 120.400 -0.047 0.000 2.706 47 D HA 0.077 4.717 4.640 0.000 0.000 0.236 47 D C -0.672 175.602 176.300 -0.044 0.000 1.231 47 D CA -0.008 53.964 54.000 -0.046 0.000 0.828 47 D CB 0.073 40.840 40.800 -0.056 0.000 1.015 47 D HN 0.120 nan 8.370 nan 0.000 0.484 48 N N -0.197 118.481 118.700 -0.037 0.000 2.693 48 N HA -0.216 4.524 4.740 0.000 0.000 0.249 48 N C -0.238 175.251 175.510 -0.035 0.000 1.119 48 N CA 0.385 53.416 53.050 -0.031 0.000 0.717 48 N CB -1.940 36.532 38.487 -0.025 0.000 1.071 48 N HN 0.399 nan 8.380 nan 0.000 0.555 49 c N 0.900 119.474 118.600 -0.045 0.000 2.593 49 c HA 0.615 5.185 4.570 0.000 0.000 0.409 49 c C 1.331 175.402 174.090 -0.032 0.000 1.304 49 c CA -0.365 55.935 56.329 -0.048 0.000 2.007 49 c CB -0.554 41.914 42.510 -0.071 0.000 2.614 49 c HN 0.516 nan 8.230 nan 0.000 0.585 50 A N 8.012 130.819 122.820 -0.021 0.000 2.522 50 A HA 0.330 4.650 4.320 0.000 0.000 0.256 50 A C -1.130 176.453 177.584 -0.002 0.000 1.086 50 A CA -0.620 51.413 52.037 -0.008 0.000 0.763 50 A CB -0.174 18.827 19.000 0.002 0.000 1.024 50 A HN 0.830 nan 8.150 nan 0.000 0.502 51 P HA -0.209 nan 4.420 nan 0.000 0.217 51 P C 0.937 178.250 177.300 0.021 0.000 1.151 51 P CA 1.727 64.830 63.100 0.005 0.000 0.849 51 P CB 0.192 31.895 31.700 0.004 0.000 0.787 52 E N -1.134 119.080 120.200 0.023 0.000 2.274 52 E HA -0.040 4.310 4.350 0.000 0.000 0.194 52 E C 1.663 178.289 176.600 0.043 0.000 0.996 52 E CA 0.835 57.254 56.400 0.032 0.000 0.840 52 E CB -0.284 29.431 29.700 0.026 0.000 0.772 52 E HN 0.255 nan 8.360 nan 0.000 0.491 53 S N 0.644 116.367 115.700 0.038 0.000 2.527 53 S HA 0.084 4.554 4.470 0.000 0.000 0.222 53 S C 0.862 175.508 174.600 0.076 0.000 0.985 53 S CA 0.137 58.368 58.200 0.052 0.000 0.921 53 S CB 0.097 63.315 63.200 0.030 0.000 0.772 53 S HN 0.147 nan 8.310 nan 0.000 0.529 54 I N 3.127 123.737 120.570 0.067 0.000 2.452 54 I HA 0.073 4.243 4.170 0.000 0.000 0.287 54 I C 0.010 176.220 176.117 0.155 0.000 1.079 54 I CA 0.049 61.404 61.300 0.092 0.000 1.387 54 I CB 0.467 38.498 38.000 0.053 0.000 1.404 54 I HN 0.007 nan 8.210 nan 0.000 0.522 55 E N 7.345 127.676 120.200 0.219 0.000 2.014 55 E HA 0.207 4.557 4.350 0.000 0.000 0.275 55 E C -1.040 175.735 176.600 0.293 0.000 0.997 55 E CA -0.259 56.274 56.400 0.221 0.000 0.804 55 E CB 1.338 31.166 29.700 0.212 0.000 1.090 55 E HN 0.357 nan 8.360 nan 0.000 0.401 56 F N 4.747 124.736 119.950 0.065 0.000 2.931 56 F HA 0.318 4.845 4.527 0.000 0.000 0.375 56 F C -2.452 173.371 175.800 0.039 0.000 1.243 56 F CA -2.445 55.588 58.000 0.053 0.000 1.206 56 F CB 0.905 39.933 39.000 0.046 0.000 1.643 56 F HN 0.124 nan 8.300 nan 0.000 0.593 57 P HA 0.246 nan 4.420 nan 0.000 0.266 57 P C -1.117 175.919 177.300 -0.439 0.000 1.195 57 P CA -0.052 62.899 63.100 -0.248 0.000 0.768 57 P CB 1.098 32.706 31.700 -0.154 0.000 0.838 58 V N 2.122 121.881 119.914 -0.258 0.000 2.487 58 V HA 0.225 4.345 4.120 0.000 0.000 0.298 58 V C 0.229 176.257 176.094 -0.111 0.000 1.028 58 V CA -0.653 61.518 62.300 -0.216 0.000 0.860 58 V CB 1.702 33.454 31.823 -0.119 0.000 0.991 58 V HN 0.503 nan 8.190 nan 0.000 0.427 59 S N 4.300 119.947 115.700 -0.089 0.000 2.549 59 S HA 0.317 4.787 4.470 0.000 0.000 0.283 59 S C 0.087 174.676 174.600 -0.019 0.000 1.320 59 S CA -0.338 57.838 58.200 -0.040 0.000 1.058 59 S CB 0.334 63.525 63.200 -0.015 0.000 0.882 59 S HN 0.953 nan 8.310 nan 0.000 0.498 60 E N 0.513 120.704 120.200 -0.015 0.000 2.431 60 E HA 0.795 5.145 4.350 0.000 0.000 0.268 60 E C -1.476 175.122 176.600 -0.004 0.000 0.953 60 E CA -1.539 54.857 56.400 -0.006 0.000 0.810 60 E CB 1.795 31.484 29.700 -0.018 0.000 1.369 60 E HN 0.502 nan 8.360 nan 0.000 0.440 61 A N 1.636 124.455 122.820 -0.001 0.000 2.768 61 A HA 0.382 4.702 4.320 0.000 0.000 0.298 61 A C -0.875 176.689 177.584 -0.034 0.000 1.159 61 A CA -0.697 51.327 52.037 -0.022 0.000 0.783 61 A CB 0.560 19.582 19.000 0.036 0.000 1.333 61 A HN 0.478 nan 8.150 nan 0.000 0.412 62 R N 0.815 121.280 120.500 -0.058 0.000 2.410 62 R HA 0.460 4.800 4.340 0.000 0.000 0.288 62 R C 0.217 176.474 176.300 -0.072 0.000 1.051 62 R CA -0.500 55.569 56.100 -0.052 0.000 1.021 62 R CB 1.574 31.844 30.300 -0.050 0.000 1.032 62 R HN 0.635 nan 8.270 nan 0.000 0.481 63 V N 2.419 122.302 119.914 -0.052 0.000 2.455 63 V HA 0.141 4.261 4.120 0.000 0.000 0.273 63 V C 0.985 177.045 176.094 -0.057 0.000 1.045 63 V CA -0.180 62.086 62.300 -0.057 0.000 0.976 63 V CB 0.600 32.406 31.823 -0.030 0.000 0.993 63 V HN 0.754 nan 8.190 nan 0.000 0.475 64 L N 2.299 123.478 121.223 -0.073 0.000 2.200 64 L HA 0.387 4.727 4.340 0.000 0.000 0.200 64 L C 1.090 177.930 176.870 -0.050 0.000 1.072 64 L CA 0.721 55.523 54.840 -0.064 0.000 0.787 64 L CB 0.106 42.116 42.059 -0.080 0.000 0.957 64 L HN 0.711 nan 8.230 nan 0.000 0.459 65 E N 0.201 120.370 120.200 -0.052 0.000 2.199 65 E HA 0.193 4.543 4.350 0.000 0.000 0.265 65 E C -1.053 175.531 176.600 -0.027 0.000 0.882 65 E CA -0.156 56.222 56.400 -0.036 0.000 0.759 65 E CB 2.079 31.757 29.700 -0.038 0.000 1.148 65 E HN -0.086 nan 8.360 nan 0.000 0.412 66 D N 2.825 123.216 120.400 -0.015 0.000 2.992 66 D HA 0.122 4.762 4.640 0.000 0.000 0.372 66 D C -0.757 175.544 176.300 0.001 0.000 1.374 66 D CA -0.392 53.605 54.000 -0.005 0.000 0.769 66 D CB 0.243 41.040 40.800 -0.005 0.000 1.215 66 D HN 0.225 nan 8.370 nan 0.000 0.473 67 R N 1.499 122.000 120.500 0.003 0.000 2.491 67 R HA 0.303 4.643 4.340 0.000 0.000 0.283 67 R C -1.932 174.376 176.300 0.014 0.000 1.072 67 R CA -0.911 55.193 56.100 0.007 0.000 1.048 67 R CB 0.450 30.755 30.300 0.007 0.000 0.983 67 R HN 0.192 nan 8.270 nan 0.000 0.450 68 P HA 0.008 nan 4.420 nan 0.000 0.273 68 P C -0.479 176.836 177.300 0.024 0.000 1.250 68 P CA -0.201 62.909 63.100 0.018 0.000 0.793 68 P CB 0.631 32.339 31.700 0.014 0.000 1.011 69 L N 0.516 121.756 121.223 0.028 0.000 2.397 69 L HA 0.154 4.494 4.340 0.000 0.000 0.271 69 L C 1.153 178.040 176.870 0.028 0.000 1.148 69 L CA -0.181 54.681 54.840 0.036 0.000 0.825 69 L CB 0.178 42.262 42.059 0.041 0.000 1.117 69 L HN 0.368 nan 8.230 nan 0.000 0.456 70 S N 1.031 116.749 115.700 0.030 0.000 2.603 70 S HA 0.282 4.752 4.470 0.000 0.000 0.268 70 S C -0.482 174.127 174.600 0.015 0.000 1.317 70 S CA -0.792 57.419 58.200 0.019 0.000 1.012 70 S CB 1.007 64.216 63.200 0.016 0.000 0.926 70 S HN 0.516 nan 8.310 nan 0.000 0.539 71 D N 0.381 120.785 120.400 0.008 0.000 2.689 71 D HA 0.606 5.246 4.640 0.000 0.000 0.255 71 D C -0.307 175.992 176.300 -0.001 0.000 1.113 71 D CA -0.597 53.406 54.000 0.005 0.000 1.115 71 D CB 1.082 41.885 40.800 0.005 0.000 1.334 71 D HN 0.336 nan 8.370 nan 0.000 0.621 79 Q N 1.753 121.553 119.800 -0.001 0.000 1.941 79 Q HA 0.090 4.430 4.340 0.000 0.000 0.201 79 Q C -0.435 175.568 176.000 0.005 0.000 0.982 79 Q CA 1.942 57.747 55.803 0.003 0.000 0.839 79 Q CB 0.025 28.766 28.738 0.004 0.000 0.904 79 Q HN 0.420 nan 8.270 nan 0.000 0.427 80 V N 1.849 121.767 119.914 0.006 0.000 4.190 80 V HA -0.196 3.924 4.120 0.000 0.000 0.437 80 V C -0.756 175.354 176.094 0.027 0.000 0.680 80 V CA 0.974 63.280 62.300 0.010 0.000 1.799 80 V CB -1.881 29.940 31.823 -0.003 0.000 2.188 80 V HN 0.461 nan 8.190 nan 0.000 0.488 81 T N 6.197 120.772 114.554 0.034 0.000 2.767 81 T HA 0.466 4.816 4.350 0.000 0.000 0.288 81 T C 0.824 175.571 174.700 0.078 0.000 0.963 81 T CA -0.331 61.800 62.100 0.052 0.000 1.019 81 T CB 2.021 70.912 68.868 0.039 0.000 0.923 81 T HN 0.745 nan 8.240 nan 0.000 0.468 82 Q N 1.216 121.090 119.800 0.123 0.000 2.280 82 Q HA 0.244 4.584 4.340 0.000 0.000 0.244 82 Q C 0.008 176.100 176.000 0.154 0.000 0.847 82 Q CA 0.087 56.005 55.803 0.191 0.000 0.945 82 Q CB 1.031 29.987 28.738 0.363 0.000 1.115 82 Q HN 0.418 nan 8.270 nan 0.000 0.513 83 V N 0.436 120.417 119.914 0.111 0.000 2.581 83 V HA 0.556 4.676 4.120 0.000 0.000 0.303 83 V C -0.519 175.610 176.094 0.058 0.000 1.041 83 V CA -0.592 61.749 62.300 0.068 0.000 0.907 83 V CB 1.872 33.724 31.823 0.048 0.000 0.994 83 V HN -0.023 nan 8.190 nan 0.000 0.442 84 S N 5.247 120.982 115.700 0.058 0.000 2.592 84 S HA 0.605 5.075 4.470 0.000 0.000 0.275 84 S C -2.954 171.682 174.600 0.060 0.000 1.169 84 S CA -0.912 57.317 58.200 0.048 0.000 0.958 84 S CB 2.336 65.563 63.200 0.044 0.000 1.095 84 S HN 0.562 nan 8.310 nan 0.000 0.471 85 P HA 0.332 nan 4.420 nan 0.000 0.275 85 P C -0.220 177.082 177.300 0.003 0.000 1.266 85 P CA -0.144 62.966 63.100 0.017 0.000 0.793 85 P CB 0.669 32.369 31.700 -0.000 0.000 1.074 86 Q N -0.994 118.797 119.800 -0.016 0.000 2.349 86 Q HA 0.173 4.513 4.340 0.000 0.000 0.209 86 Q C 0.894 176.854 176.000 -0.067 0.000 0.920 86 Q CA 0.965 56.752 55.803 -0.027 0.000 0.901 86 Q CB 0.353 29.081 28.738 -0.016 0.000 1.021 86 Q HN 0.336 nan 8.270 nan 0.000 0.519 87 R N 0.386 120.835 120.500 -0.084 0.000 2.538 87 R HA 0.564 4.904 4.340 0.000 0.000 0.292 87 R C -1.547 174.661 176.300 -0.154 0.000 1.008 87 R CA -0.269 55.755 56.100 -0.128 0.000 0.896 87 R CB 0.992 31.230 30.300 -0.103 0.000 1.187 87 R HN 0.053 nan 8.270 nan 0.000 0.440 88 I N 2.405 122.834 120.570 -0.235 0.000 2.569 88 I HA 0.483 4.653 4.170 0.000 0.000 0.296 88 I C -0.502 175.451 176.117 -0.274 0.000 1.028 88 I CA -1.014 60.125 61.300 -0.269 0.000 1.082 88 I CB 2.274 40.020 38.000 -0.422 0.000 1.264 88 I HN 0.704 nan 8.210 nan 0.000 0.429 89 A N 7.429 130.123 122.820 -0.211 0.000 2.316 89 A HA 0.640 4.960 4.320 0.000 0.000 0.324 89 A C -0.717 176.764 177.584 -0.172 0.000 1.375 89 A CA -0.391 51.535 52.037 -0.185 0.000 0.882 89 A CB 0.247 19.167 19.000 -0.133 0.000 1.152 89 A HN 0.635 nan 8.150 nan 0.000 0.512 90 L N 2.021 123.127 121.223 -0.194 0.000 2.350 90 L HA 0.545 4.885 4.340 0.000 0.000 0.275 90 L C 0.691 177.483 176.870 -0.130 0.000 1.099 90 L CA -0.288 54.473 54.840 -0.132 0.000 0.808 90 L CB 1.167 43.172 42.059 -0.092 0.000 1.149 90 L HN 0.765 nan 8.230 nan 0.000 0.442 91 R N 3.618 124.066 120.500 -0.087 0.000 2.502 91 R HA 0.674 5.014 4.340 0.000 0.000 0.300 91 R C -1.621 174.657 176.300 -0.037 0.000 0.984 91 R CA -0.500 55.546 56.100 -0.089 0.000 0.882 91 R CB 1.219 31.475 30.300 -0.073 0.000 1.180 91 R HN 0.550 nan 8.270 nan 0.000 0.444 92 L N 3.897 125.116 121.223 -0.006 0.000 2.333 92 L HA 0.678 5.018 4.340 0.000 0.000 0.263 92 L C -0.228 176.706 176.870 0.106 0.000 1.014 92 L CA -1.199 53.687 54.840 0.076 0.000 0.820 92 L CB 2.232 44.393 42.059 0.171 0.000 1.352 92 L HN 0.640 nan 8.230 nan 0.000 0.421 93 R N 0.329 120.867 120.500 0.064 0.000 2.873 93 R HA 0.643 4.984 4.340 0.000 0.000 0.264 93 R C -2.796 173.526 176.300 0.037 0.000 1.026 93 R CA -2.145 53.977 56.100 0.038 0.000 1.002 93 R CB 0.531 30.815 30.300 -0.027 0.000 1.174 93 R HN 0.138 nan 8.270 nan 0.000 0.488 94 P HA -0.166 nan 4.420 nan 0.000 0.257 94 P C -0.611 176.684 177.300 -0.009 0.000 1.144 94 P CA 1.126 64.217 63.100 -0.015 0.000 0.761 94 P CB 0.096 31.783 31.700 -0.021 0.000 0.734 95 D N -0.583 119.806 120.400 -0.018 0.000 2.921 95 D HA -0.204 4.436 4.640 0.000 0.000 0.202 95 D C 0.328 176.631 176.300 0.006 0.000 1.082 95 D CA 1.520 55.513 54.000 -0.011 0.000 1.014 95 D CB -1.017 39.776 40.800 -0.010 0.000 1.120 95 D HN 0.451 nan 8.370 nan 0.000 0.416 96 D N 0.083 120.493 120.400 0.017 0.000 2.339 96 D HA 0.408 5.048 4.640 0.000 0.000 0.245 96 D C 0.065 176.386 176.300 0.035 0.000 1.115 96 D CA 0.052 54.063 54.000 0.019 0.000 0.917 96 D CB 0.898 41.702 40.800 0.007 0.000 1.192 96 D HN 0.143 nan 8.370 nan 0.000 0.428 97 S N 1.242 116.958 115.700 0.026 0.000 2.689 97 S HA 0.819 5.289 4.470 0.000 0.000 0.306 97 S C -0.581 174.042 174.600 0.038 0.000 1.104 97 S CA -0.860 57.359 58.200 0.032 0.000 0.973 97 S CB 2.439 65.643 63.200 0.007 0.000 1.121 97 S HN 0.384 nan 8.310 nan 0.000 0.523 98 K N 0.520 120.956 120.400 0.059 0.000 2.551 98 K HA 0.524 4.844 4.320 0.000 0.000 0.269 98 K C -1.788 174.871 176.600 0.098 0.000 0.949 98 K CA -0.423 55.911 56.287 0.078 0.000 0.849 98 K CB 1.427 33.987 32.500 0.100 0.000 1.411 98 K HN 0.918 nan 8.250 nan 0.000 0.432 99 N N 1.304 120.046 118.700 0.070 0.000 2.457 99 N HA 0.715 5.455 4.740 0.000 0.000 0.290 99 N C -0.993 174.589 175.510 0.121 0.000 1.232 99 N CA -0.550 52.475 53.050 -0.042 0.000 0.852 99 N CB 0.753 39.171 38.487 -0.115 0.000 1.313 99 N HN 0.435 nan 8.380 nan 0.000 0.522 100 F N -3.898 116.056 119.950 0.007 0.000 2.719 100 F HA 0.651 5.178 4.527 0.000 0.000 0.309 100 F C -0.339 175.481 175.800 0.034 0.000 1.138 100 F CA -1.201 56.808 58.000 0.016 0.000 0.943 100 F CB 1.082 40.090 39.000 0.013 0.000 1.304 100 F HN 0.482 nan 8.300 nan 0.000 0.445 101 S N 1.385 117.225 115.700 0.235 0.000 2.693 101 S HA 0.837 5.307 4.470 0.000 0.000 0.276 101 S C -0.961 173.784 174.600 0.241 0.000 1.192 101 S CA -0.558 57.736 58.200 0.158 0.000 0.994 101 S CB 1.112 64.376 63.200 0.106 0.000 1.012 101 S HN 0.888 nan 8.310 nan 0.000 0.550 102 I N 1.573 122.263 120.570 0.200 0.000 2.710 102 I HA 0.322 4.492 4.170 0.000 0.000 0.290 102 I C -1.704 174.524 176.117 0.186 0.000 1.318 102 I CA -0.334 61.094 61.300 0.213 0.000 1.045 102 I CB 1.885 40.049 38.000 0.273 0.000 1.307 102 I HN 0.673 nan 8.210 nan 0.000 0.424 103 Q N 5.347 125.226 119.800 0.132 0.000 2.337 103 Q HA 0.695 5.035 4.340 0.000 0.000 0.266 103 Q C -1.552 174.505 176.000 0.096 0.000 1.023 103 Q CA -0.788 55.071 55.803 0.094 0.000 0.829 103 Q CB 3.153 31.923 28.738 0.055 0.000 1.306 103 Q HN 0.474 nan 8.270 nan 0.000 0.449 104 V N 2.577 122.544 119.914 0.089 0.000 2.604 104 V HA 0.611 4.731 4.120 0.000 0.000 0.305 104 V C -0.627 175.506 176.094 0.064 0.000 1.043 104 V CA -0.793 61.536 62.300 0.048 0.000 0.888 104 V CB 2.003 33.820 31.823 -0.010 0.000 0.995 104 V HN 0.676 nan 8.190 nan 0.000 0.429 105 R N 2.791 123.363 120.500 0.119 0.000 2.574 105 R HA 0.494 4.834 4.340 0.000 0.000 0.288 105 R C -0.996 175.456 176.300 0.253 0.000 1.004 105 R CA -0.792 55.395 56.100 0.144 0.000 0.895 105 R CB 1.886 32.243 30.300 0.096 0.000 1.191 105 R HN 0.699 nan 8.270 nan 0.000 0.444 106 Q N 3.469 123.402 119.800 0.222 0.000 2.381 106 Q HA 0.154 4.494 4.340 0.000 0.000 0.243 106 Q C -0.464 175.553 176.000 0.028 0.000 1.154 106 Q CA 0.064 55.977 55.803 0.183 0.000 0.899 106 Q CB 1.081 29.915 28.738 0.159 0.000 1.396 106 Q HN 0.617 nan 8.270 nan 0.000 0.485 107 V N 2.777 122.697 119.914 0.011 0.000 2.490 107 V HA 0.041 4.161 4.120 0.000 0.000 0.238 107 V C 0.820 176.854 176.094 -0.101 0.000 1.056 107 V CA 0.565 62.846 62.300 -0.032 0.000 1.075 107 V CB -0.453 31.373 31.823 0.005 0.000 0.746 107 V HN 0.757 nan 8.190 nan 0.000 0.479 108 E N 1.297 121.419 120.200 -0.130 0.000 2.437 108 E HA -0.044 4.306 4.350 0.000 0.000 0.263 108 E C -0.647 175.826 176.600 -0.211 0.000 1.030 108 E CA -0.311 56.000 56.400 -0.149 0.000 0.934 108 E CB 0.368 29.970 29.700 -0.163 0.000 0.943 108 E HN 0.381 nan 8.360 nan 0.000 0.444 109 D N 2.047 122.362 120.400 -0.142 0.000 2.362 109 D HA 0.021 4.661 4.640 0.000 0.000 0.242 109 D C -0.542 175.718 176.300 -0.067 0.000 1.132 109 D CA 0.321 54.250 54.000 -0.118 0.000 0.907 109 D CB 0.307 41.109 40.800 0.003 0.000 1.195 109 D HN 0.297 nan 8.370 nan 0.000 0.429 110 Y N 1.009 121.398 120.300 0.147 0.000 2.346 110 Y HA 0.190 4.740 4.550 0.000 0.000 0.330 110 Y C -1.527 174.458 175.900 0.141 0.000 1.178 110 Y CA -2.314 55.828 58.100 0.070 0.000 1.331 110 Y CB -0.037 38.372 38.460 -0.084 0.000 1.253 110 Y HN 0.047 nan 8.280 nan 0.000 0.529 111 P HA 0.178 nan 4.420 nan 0.000 0.282 111 P C -0.984 176.413 177.300 0.161 0.000 1.262 111 P CA 0.012 63.206 63.100 0.157 0.000 0.773 111 P CB 1.310 33.070 31.700 0.101 0.000 0.879 112 V N 3.923 123.935 119.914 0.164 0.000 2.588 112 V HA 0.300 4.420 4.120 0.000 0.000 0.304 112 V C -0.198 175.995 176.094 0.165 0.000 1.042 112 V CA -0.523 61.878 62.300 0.168 0.000 0.877 112 V CB 2.247 34.186 31.823 0.193 0.000 0.996 112 V HN 0.448 nan 8.190 nan 0.000 0.425 113 D N 4.286 124.840 120.400 0.258 0.000 2.193 113 D HA 0.580 5.220 4.640 0.000 0.000 0.244 113 D C -0.574 175.921 176.300 0.325 0.000 1.064 113 D CA -0.007 54.173 54.000 0.300 0.000 0.845 113 D CB 2.342 43.464 40.800 0.535 0.000 1.148 113 D HN 0.336 nan 8.370 nan 0.000 0.464 114 I N 2.789 123.470 120.570 0.186 0.000 2.410 114 I HA 0.175 4.345 4.170 0.000 0.000 0.286 114 I C -1.037 175.208 176.117 0.213 0.000 1.009 114 I CA -0.951 60.471 61.300 0.203 0.000 1.111 114 I CB 1.385 39.419 38.000 0.056 0.000 1.262 114 I HN 0.226 nan 8.210 nan 0.000 0.443 115 Y N 7.180 127.591 120.300 0.186 0.000 2.360 115 Y HA 0.434 4.984 4.550 0.000 0.000 0.337 115 Y C -1.325 174.817 175.900 0.405 0.000 1.039 115 Y CA -0.667 57.550 58.100 0.195 0.000 1.109 115 Y CB 1.255 39.726 38.460 0.018 0.000 1.201 115 Y HN 0.425 nan 8.280 nan 0.000 0.458 116 Y N 6.584 126.750 120.300 -0.223 0.000 2.328 116 Y HA 0.538 5.088 4.550 0.000 0.000 0.336 116 Y C -1.677 174.194 175.900 -0.049 0.000 0.960 116 Y CA -1.613 56.483 58.100 -0.006 0.000 1.134 116 Y CB 0.889 39.441 38.460 0.153 0.000 1.166 116 Y HN 0.597 nan 8.280 nan 0.000 0.464 117 L N 7.433 128.565 121.223 -0.151 0.000 2.265 117 L HA 0.486 4.826 4.340 0.000 0.000 0.289 117 L C -0.581 176.129 176.870 -0.267 0.000 1.033 117 L CA -0.385 54.461 54.840 0.009 0.000 0.814 117 L CB 1.007 43.277 42.059 0.352 0.000 1.203 117 L HN 0.605 nan 8.230 nan 0.000 0.423 118 M N 3.302 122.779 119.600 -0.205 0.000 2.061 118 M HA 0.176 4.657 4.480 0.000 0.000 0.346 118 M C -0.328 175.664 176.300 -0.513 0.000 1.112 118 M CA -0.565 54.518 55.300 -0.361 0.000 1.021 118 M CB 1.048 33.502 32.600 -0.243 0.000 1.530 118 M HN 0.373 nan 8.290 nan 0.000 0.437 119 D N 4.720 124.669 120.400 -0.753 0.000 2.346 119 D HA 0.057 4.697 4.640 0.000 0.000 0.267 119 D C -0.168 175.793 176.300 -0.566 0.000 1.320 119 D CA 0.383 53.712 54.000 -1.119 0.000 0.951 119 D CB 0.508 40.912 40.800 -0.660 0.000 1.079 119 D HN 0.643 nan 8.370 nan 0.000 0.509 120 L N 3.329 124.260 121.223 -0.485 0.000 2.984 120 L HA 0.090 4.430 4.340 0.000 0.000 0.246 120 L C 1.018 177.788 176.870 -0.166 0.000 1.268 120 L CA -0.409 54.306 54.840 -0.209 0.000 1.054 120 L CB -0.085 41.959 42.059 -0.024 0.000 1.393 120 L HN 0.258 nan 8.230 nan 0.000 0.532 121 S N -2.013 113.568 115.700 -0.198 0.000 2.624 121 S HA 0.032 4.502 4.470 0.000 0.000 0.263 121 S C 0.950 175.563 174.600 0.021 0.000 1.287 121 S CA -0.302 57.860 58.200 -0.064 0.000 0.990 121 S CB 0.780 63.955 63.200 -0.042 0.000 0.950 121 S HN 0.269 nan 8.310 nan 0.000 0.561 122 Y N 1.644 121.935 120.300 -0.016 0.000 2.333 122 Y HA -0.089 4.461 4.550 -0.000 0.000 0.290 122 Y C 2.713 178.614 175.900 0.001 0.000 1.144 122 Y CA 1.791 59.892 58.100 0.003 0.000 1.228 122 Y CB -0.685 37.790 38.460 0.026 0.000 0.985 122 Y HN 0.861 nan 8.280 nan 0.000 0.542 123 S N -0.917 114.809 115.700 0.043 0.000 2.442 123 S HA -0.174 4.296 4.470 0.000 0.000 0.236 123 S C 1.629 176.175 174.600 -0.090 0.000 1.007 123 S CA 1.206 59.397 58.200 -0.015 0.000 0.965 123 S CB -0.403 62.816 63.200 0.032 0.000 0.773 123 S HN 0.381 nan 8.310 nan 0.000 0.504 124 M N 1.091 120.626 119.600 -0.110 0.000 2.563 124 M HA 0.250 4.730 4.480 0.000 0.000 0.231 124 M C 1.791 178.005 176.300 -0.143 0.000 1.136 124 M CA 0.327 55.558 55.300 -0.115 0.000 1.026 124 M CB -0.723 31.800 32.600 -0.129 0.000 1.597 124 M HN 0.461 nan 8.290 nan 0.000 0.495 125 K N 1.844 122.097 120.400 -0.246 0.000 2.001 125 K HA -0.224 4.096 4.320 0.000 0.000 0.214 125 K C 1.525 178.038 176.600 -0.145 0.000 1.050 125 K CA 2.284 58.409 56.287 -0.271 0.000 0.934 125 K CB -0.011 32.162 32.500 -0.546 0.000 0.718 125 K HN 0.378 nan 8.250 nan 0.000 0.443 126 D N 0.040 120.362 120.400 -0.130 0.000 2.264 126 D HA -0.173 4.467 4.640 0.000 0.000 0.208 126 D C 0.702 176.998 176.300 -0.007 0.000 0.966 126 D CA 1.038 55.002 54.000 -0.059 0.000 0.864 126 D CB -0.275 40.492 40.800 -0.055 0.000 0.933 126 D HN 0.238 nan 8.370 nan 0.000 0.499 127 D N -0.032 120.358 120.400 -0.018 0.000 2.328 127 D HA 0.015 4.655 4.640 0.000 0.000 0.221 127 D C 1.885 178.200 176.300 0.025 0.000 1.072 127 D CA -0.196 53.815 54.000 0.017 0.000 0.850 127 D CB 0.491 41.284 40.800 -0.011 0.000 0.922 127 D HN 0.169 nan 8.370 nan 0.000 0.516 128 L N -0.404 120.830 121.223 0.018 0.000 2.027 128 L HA -0.048 4.292 4.340 0.000 0.000 0.206 128 L C 2.053 178.947 176.870 0.040 0.000 1.074 128 L CA 1.558 56.399 54.840 0.001 0.000 0.745 128 L CB -0.641 41.412 42.059 -0.010 0.000 0.898 128 L HN 0.112 nan 8.230 nan 0.000 0.433 129 W N -0.087 121.181 121.300 -0.054 0.000 2.342 129 W HA -0.242 4.418 4.660 0.000 0.000 0.297 129 W C 2.586 179.086 176.519 -0.032 0.000 1.213 129 W CA 2.080 59.399 57.345 -0.043 0.000 1.251 129 W CB -0.217 29.221 29.460 -0.038 0.000 1.136 129 W HN 0.131 nan 8.180 nan 0.000 0.526 130 S N 0.687 116.516 115.700 0.215 0.000 2.356 130 S HA -0.231 4.239 4.470 0.000 0.000 0.223 130 S C 1.858 176.409 174.600 -0.082 0.000 1.032 130 S CA 1.869 60.123 58.200 0.091 0.000 1.005 130 S CB -0.768 62.523 63.200 0.151 0.000 0.867 130 S HN 0.517 nan 8.310 nan 0.000 0.449 131 I N -0.244 120.294 120.570 -0.054 0.000 2.500 131 I HA -0.095 4.075 4.170 0.000 0.000 0.252 131 I C 2.164 178.246 176.117 -0.058 0.000 1.142 131 I CA 1.133 62.427 61.300 -0.009 0.000 1.451 131 I CB -0.553 37.422 38.000 -0.041 0.000 1.093 131 I HN 0.193 nan 8.210 nan 0.000 0.430 132 Q N 1.479 121.153 119.800 -0.210 0.000 2.046 132 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 132 Q C 2.071 177.817 176.000 -0.423 0.000 0.975 132 Q CA 2.050 57.666 55.803 -0.312 0.000 0.836 132 Q CB -0.299 28.234 28.738 -0.342 0.000 0.896 132 Q HN 0.578 nan 8.270 nan 0.000 0.428 133 N N 0.669 118.972 118.700 -0.663 0.000 2.120 133 N HA -0.183 4.557 4.740 0.000 0.000 0.188 133 N C 1.580 176.871 175.510 -0.364 0.000 1.024 133 N CA 0.827 53.460 53.050 -0.694 0.000 0.852 133 N CB -0.172 37.608 38.487 -1.177 0.000 1.003 133 N HN 0.148 nan 8.380 nan 0.000 0.424 134 L N 0.195 121.263 121.223 -0.258 0.000 2.017 134 L HA 0.122 4.462 4.340 0.000 0.000 0.208 134 L C 2.113 178.819 176.870 -0.274 0.000 1.073 134 L CA 2.150 56.890 54.840 -0.167 0.000 0.745 134 L CB -1.276 40.764 42.059 -0.032 0.000 0.894 134 L HN 0.251 nan 8.230 nan 0.000 0.432 135 G N -1.411 107.173 108.800 -0.360 0.000 2.459 135 G HA2 -0.349 3.611 3.960 0.000 0.000 0.217 135 G HA3 -0.349 3.611 3.960 0.000 0.000 0.217 135 G C 1.500 176.310 174.900 -0.150 0.000 1.183 135 G CA 1.610 46.390 45.100 -0.533 0.000 0.776 135 G HN 0.528 nan 8.290 nan 0.000 0.552 136 T N -1.056 113.419 114.554 -0.132 0.000 2.915 136 T HA 0.039 4.389 4.350 0.000 0.000 0.269 136 T C 2.168 176.814 174.700 -0.089 0.000 1.071 136 T CA 1.365 63.431 62.100 -0.055 0.000 1.132 136 T CB -0.068 68.729 68.868 -0.119 0.000 0.878 136 T HN 0.127 nan 8.240 nan 0.000 0.479 137 K N 1.101 121.419 120.400 -0.137 0.000 2.062 137 K HA 0.198 4.518 4.320 0.000 0.000 0.205 137 K C 2.358 178.883 176.600 -0.124 0.000 1.051 137 K CA 0.669 56.886 56.287 -0.117 0.000 0.941 137 K CB -0.663 31.769 32.500 -0.113 0.000 0.719 137 K HN 0.399 nan 8.250 nan 0.000 0.440 138 L N 0.780 121.903 121.223 -0.166 0.000 1.989 138 L HA -0.241 4.099 4.340 0.000 0.000 0.211 138 L C 2.633 179.383 176.870 -0.200 0.000 1.071 138 L CA 1.510 56.239 54.840 -0.184 0.000 0.749 138 L CB -0.741 41.166 42.059 -0.254 0.000 0.890 138 L HN 0.133 nan 8.230 nan 0.000 0.431 139 A N -0.364 122.318 122.820 -0.231 0.000 1.859 139 A HA -0.256 4.064 4.320 0.000 0.000 0.217 139 A C 2.361 179.851 177.584 -0.157 0.000 1.198 139 A CA 2.740 54.619 52.037 -0.263 0.000 0.629 139 A CB -1.147 17.735 19.000 -0.196 0.000 0.830 139 A HN 0.427 nan 8.150 nan 0.000 0.446 140 T N -0.308 114.184 114.554 -0.104 0.000 2.737 140 T HA -0.111 4.239 4.350 0.000 0.000 0.265 140 T C 2.098 176.747 174.700 -0.086 0.000 1.038 140 T CA 1.510 63.563 62.100 -0.079 0.000 1.144 140 T CB -0.221 68.612 68.868 -0.057 0.000 0.866 140 T HN 0.447 nan 8.240 nan 0.000 0.434 141 Q N 0.277 120.022 119.800 -0.092 0.000 2.172 141 Q HA 0.167 4.507 4.340 0.000 0.000 0.200 141 Q C 2.223 178.155 176.000 -0.113 0.000 0.964 141 Q CA 0.809 56.559 55.803 -0.088 0.000 0.855 141 Q CB -0.291 28.402 28.738 -0.075 0.000 0.918 141 Q HN 0.435 nan 8.270 nan 0.000 0.444 142 M N 0.127 119.648 119.600 -0.132 0.000 2.419 142 M HA -0.023 4.457 4.480 0.000 0.000 0.264 142 M C 1.944 178.145 176.300 -0.166 0.000 1.082 142 M CA 0.833 56.036 55.300 -0.162 0.000 1.119 142 M CB -0.634 31.876 32.600 -0.150 0.000 1.398 142 M HN 0.045 nan 8.290 nan 0.000 0.453 143 R N 1.364 121.783 120.500 -0.135 0.000 2.081 143 R HA -0.080 4.260 4.340 0.000 0.000 0.235 143 R C 1.844 178.081 176.300 -0.106 0.000 1.131 143 R CA 1.700 57.733 56.100 -0.112 0.000 0.960 143 R CB -0.315 29.930 30.300 -0.092 0.000 0.856 143 R HN 0.273 nan 8.270 nan 0.000 0.436 144 K N -0.323 120.016 120.400 -0.102 0.000 2.147 144 K HA -0.107 4.213 4.320 0.000 0.000 0.205 144 K C 1.820 178.348 176.600 -0.119 0.000 1.049 144 K CA 1.279 57.512 56.287 -0.091 0.000 0.936 144 K CB -0.242 32.213 32.500 -0.074 0.000 0.722 144 K HN 0.089 nan 8.250 nan 0.000 0.446 145 L N 0.430 121.547 121.223 -0.177 0.000 2.072 145 L HA -0.014 4.326 4.340 0.000 0.000 0.205 145 L C 0.650 177.315 176.870 -0.342 0.000 1.079 145 L CA 1.538 56.210 54.840 -0.279 0.000 0.752 145 L CB 0.179 41.999 42.059 -0.397 0.000 0.906 145 L HN 0.012 nan 8.230 nan 0.000 0.436 146 T N -2.347 112.035 114.554 -0.287 0.000 2.937 146 T HA 0.267 4.617 4.350 0.000 0.000 0.297 146 T C 0.926 175.573 174.700 -0.089 0.000 0.991 146 T CA 0.015 62.015 62.100 -0.167 0.000 0.990 146 T CB 1.112 69.900 68.868 -0.134 0.000 0.991 146 T HN 0.309 nan 8.240 nan 0.000 0.440 147 S N 3.950 119.617 115.700 -0.055 0.000 2.481 147 S HA -0.004 4.466 4.470 0.000 0.000 0.231 147 S C 1.135 175.720 174.600 -0.025 0.000 0.996 147 S CA 0.467 58.641 58.200 -0.042 0.000 0.942 147 S CB -0.202 62.976 63.200 -0.037 0.000 0.768 147 S HN 0.720 nan 8.310 nan 0.000 0.520 148 N N 1.657 120.355 118.700 -0.004 0.000 2.346 148 N HA 0.226 4.966 4.740 0.000 0.000 0.225 148 N C -0.292 175.235 175.510 0.030 0.000 1.144 148 N CA -0.109 52.952 53.050 0.018 0.000 0.837 148 N CB 0.149 38.660 38.487 0.039 0.000 1.069 148 N HN 0.421 nan 8.380 nan 0.000 0.487 149 L N 1.172 122.394 121.223 -0.003 0.000 2.426 149 L HA 0.203 4.543 4.340 0.000 0.000 0.271 149 L C 0.078 176.938 176.870 -0.017 0.000 1.169 149 L CA 0.214 55.046 54.840 -0.013 0.000 0.836 149 L CB 0.451 42.469 42.059 -0.067 0.000 1.112 149 L HN -0.029 nan 8.230 nan 0.000 0.465 150 R N 5.533 126.030 120.500 -0.005 0.000 2.686 150 R HA 0.678 5.018 4.340 0.000 0.000 0.286 150 R C -1.375 174.892 176.300 -0.055 0.000 0.969 150 R CA -0.880 55.206 56.100 -0.022 0.000 0.898 150 R CB 2.188 32.495 30.300 0.012 0.000 1.183 150 R HN 0.759 nan 8.270 nan 0.000 0.456 151 I N 0.618 121.122 120.570 -0.109 0.000 2.722 151 I HA 0.669 4.839 4.170 0.000 0.000 0.295 151 I C -0.961 175.122 176.117 -0.057 0.000 1.161 151 I CA -0.333 60.842 61.300 -0.209 0.000 1.032 151 I CB 2.362 40.016 38.000 -0.576 0.000 1.244 151 I HN 0.769 nan 8.210 nan 0.000 0.421 152 G N 4.986 113.876 108.800 0.150 0.000 2.687 152 G HA2 0.737 4.697 3.960 0.000 0.000 0.291 152 G HA3 0.737 4.697 3.960 0.000 0.000 0.291 152 G C -1.843 173.379 174.900 0.537 0.000 1.420 152 G CA -0.595 44.784 45.100 0.466 0.000 0.796 152 G HN 0.749 nan 8.290 nan 0.000 0.485 153 F N -1.715 118.318 119.950 0.138 0.000 2.686 153 F HA 0.883 5.410 4.527 0.000 0.000 0.311 153 F C -0.173 175.499 175.800 -0.214 0.000 1.128 153 F CA -0.592 57.247 58.000 -0.270 0.000 0.946 153 F CB 1.590 40.618 39.000 0.047 0.000 1.336 153 F HN 1.041 nan 8.300 nan 0.000 0.457 154 G N 0.130 108.817 108.800 -0.188 0.000 2.695 154 G HA2 0.832 4.792 3.960 0.000 0.000 0.290 154 G HA3 0.832 4.792 3.960 0.000 0.000 0.290 154 G C -2.252 172.797 174.900 0.248 0.000 1.410 154 G CA -0.594 44.528 45.100 0.036 0.000 0.844 154 G HN 1.246 nan 8.290 nan 0.000 0.478 155 A N -0.645 122.322 122.820 0.245 0.000 2.384 155 A HA 0.983 5.303 4.320 0.000 0.000 0.312 155 A C -1.087 176.879 177.584 0.636 0.000 1.113 155 A CA -0.751 51.493 52.037 0.346 0.000 0.779 155 A CB 1.398 20.586 19.000 0.314 0.000 1.307 155 A HN 1.896 nan 8.150 nan 0.000 0.436 156 F N -0.720 119.460 119.950 0.382 0.000 2.631 156 F HA 0.747 5.274 4.527 0.000 0.000 0.308 156 F C -0.575 175.191 175.800 -0.057 0.000 1.097 156 F CA -0.763 57.410 58.000 0.289 0.000 0.952 156 F CB 0.803 40.008 39.000 0.342 0.000 1.307 156 F HN 0.341 nan 8.300 nan 0.000 0.450 157 V N -0.448 119.427 119.914 -0.065 0.000 4.213 157 V HA 0.450 4.570 4.120 0.000 0.000 0.179 157 V C -0.878 175.334 176.094 0.197 0.000 1.148 157 V CA 0.627 62.847 62.300 -0.133 0.000 1.346 157 V CB 0.591 32.157 31.823 -0.427 0.000 1.703 157 V HN 0.899 nan 8.190 nan 0.000 0.525 158 D N -1.335 119.152 120.400 0.144 0.000 2.769 158 D HA 0.237 4.877 4.640 0.000 0.000 0.309 158 D C -1.503 174.902 176.300 0.174 0.000 1.315 158 D CA -0.624 53.491 54.000 0.193 0.000 0.780 158 D CB 1.385 42.256 40.800 0.117 0.000 1.312 158 D HN 0.085 nan 8.370 nan 0.000 0.437 159 K N 1.694 122.177 120.400 0.140 0.000 2.419 159 K HA 0.197 4.517 4.320 0.000 0.000 0.282 159 K C -1.910 174.826 176.600 0.227 0.000 1.056 159 K CA -0.957 55.429 56.287 0.165 0.000 1.035 159 K CB 0.407 32.975 32.500 0.113 0.000 0.921 159 K HN 0.110 nan 8.250 nan 0.000 0.472 160 P HA 0.005 nan 4.420 nan 0.000 0.230 160 P C -0.818 176.558 177.300 0.125 0.000 1.791 160 P CA 0.115 63.311 63.100 0.160 0.000 1.020 160 P CB 0.155 31.949 31.700 0.157 0.000 1.977 161 V N 0.914 120.917 119.914 0.148 0.000 2.932 161 V HA 0.406 4.526 4.120 0.000 0.000 0.307 161 V C -0.377 175.708 176.094 -0.015 0.000 1.147 161 V CA -0.814 61.523 62.300 0.062 0.000 0.951 161 V CB 2.397 34.251 31.823 0.052 0.000 1.031 161 V HN 0.256 nan 8.190 nan 0.000 0.426 162 S N 6.399 122.054 115.700 -0.075 0.000 2.560 162 S HA 0.353 4.823 4.470 0.000 0.000 0.284 162 S C -1.341 173.079 174.600 -0.301 0.000 1.327 162 S CA -0.002 58.108 58.200 -0.150 0.000 1.055 162 S CB 1.175 64.315 63.200 -0.101 0.000 0.868 162 S HN 0.832 nan 8.310 nan 0.000 0.506 163 P HA 0.083 nan 4.420 nan 0.000 0.251 163 P C 0.509 177.660 177.300 -0.248 0.000 1.223 163 P CA 0.480 63.399 63.100 -0.301 0.000 0.796 163 P CB -0.122 31.423 31.700 -0.260 0.000 1.068 164 Y N -0.185 120.084 120.300 -0.052 0.000 2.181 164 Y HA -0.025 4.525 4.550 0.000 0.000 0.288 164 Y C 1.908 177.751 175.900 -0.096 0.000 1.146 164 Y CA 0.098 58.178 58.100 -0.034 0.000 1.164 164 Y CB -0.447 38.042 38.460 0.049 0.000 0.982 164 Y HN -0.054 nan 8.280 nan 0.000 0.515 165 M N 0.321 119.960 119.600 0.064 0.000 2.233 165 M HA 0.225 4.705 4.480 0.000 0.000 0.355 165 M C -1.453 174.819 176.300 -0.047 0.000 1.191 165 M CA -0.678 54.651 55.300 0.048 0.000 1.101 165 M CB 0.591 33.249 32.600 0.097 0.000 1.592 165 M HN 0.040 nan 8.290 nan 0.000 0.461 166 Y N 5.642 125.976 120.300 0.057 0.000 2.537 166 Y HA 0.123 4.673 4.550 0.000 0.000 0.339 166 Y C 1.044 176.960 175.900 0.027 0.000 1.066 166 Y CA 0.038 58.160 58.100 0.037 0.000 1.357 166 Y CB 0.027 38.507 38.460 0.034 0.000 1.175 166 Y HN 0.653 nan 8.280 nan 0.000 0.525 167 I N -0.350 120.297 120.570 0.129 0.000 3.974 167 I HA 0.377 4.547 4.170 0.000 0.000 0.334 167 I C -0.104 176.049 176.117 0.060 0.000 1.437 167 I CA -0.153 61.190 61.300 0.072 0.000 1.113 167 I CB 0.134 38.151 38.000 0.029 0.000 1.063 167 I HN 0.393 nan 8.210 nan 0.000 0.400 168 S N 0.684 116.438 115.700 0.090 0.000 2.550 168 S HA 0.677 5.147 4.470 0.000 0.000 0.270 168 S C -2.922 171.724 174.600 0.077 0.000 1.145 168 S CA -0.924 57.311 58.200 0.059 0.000 0.852 168 S CB 1.619 64.851 63.200 0.054 0.000 1.119 168 S HN 0.045 nan 8.310 nan 0.000 0.465 169 P HA 0.362 nan 4.420 nan 0.000 0.275 169 P C -2.099 175.149 177.300 -0.088 0.000 1.270 169 P CA -1.164 61.923 63.100 -0.021 0.000 0.791 169 P CB -0.646 31.039 31.700 -0.023 0.000 1.089 170 P HA -0.186 nan 4.420 nan 0.000 0.217 170 P C 1.213 178.421 177.300 -0.154 0.000 1.148 170 P CA 1.609 64.652 63.100 -0.096 0.000 0.834 170 P CB -0.074 31.577 31.700 -0.081 0.000 0.783 171 E N -0.441 119.577 120.200 -0.304 0.000 2.204 171 E HA -0.112 4.238 4.350 0.000 0.000 0.195 171 E C 2.095 178.510 176.600 -0.308 0.000 0.990 171 E CA 1.267 57.411 56.400 -0.425 0.000 0.821 171 E CB -0.998 28.131 29.700 -0.953 0.000 0.750 171 E HN 0.186 nan 8.360 nan 0.000 0.477 172 A N 0.466 123.148 122.820 -0.231 0.000 2.070 172 A HA -0.142 4.178 4.320 0.000 0.000 0.220 172 A C 2.027 179.617 177.584 0.010 0.000 1.159 172 A CA 0.916 52.924 52.037 -0.048 0.000 0.656 172 A CB -0.526 18.491 19.000 0.028 0.000 0.800 172 A HN 0.200 nan 8.150 nan 0.000 0.453 173 L N -0.966 120.254 121.223 -0.004 0.000 2.027 173 L HA -0.135 4.205 4.340 0.000 0.000 0.206 173 L C 2.644 179.537 176.870 0.038 0.000 1.074 173 L CA 1.237 56.096 54.840 0.031 0.000 0.745 173 L CB -0.463 41.605 42.059 0.015 0.000 0.898 173 L HN 0.292 nan 8.230 nan 0.000 0.433 174 E N -0.125 120.081 120.200 0.009 0.000 2.072 174 E HA -0.096 4.254 4.350 0.000 0.000 0.190 174 E C 0.542 177.168 176.600 0.043 0.000 0.982 174 E CA 0.696 57.110 56.400 0.024 0.000 0.803 174 E CB -0.119 29.582 29.700 0.001 0.000 0.755 174 E HN 0.222 nan 8.360 nan 0.000 0.453 175 N N 0.193 118.912 118.700 0.032 0.000 2.746 175 N HA 0.144 4.884 4.740 0.000 0.000 0.250 175 N C -2.358 173.185 175.510 0.056 0.000 1.146 175 N CA -2.114 50.972 53.050 0.059 0.000 0.828 175 N CB 1.322 39.861 38.487 0.087 0.000 1.158 175 N HN -0.283 nan 8.380 nan 0.000 0.519 176 P HA -0.094 nan 4.420 nan 0.000 0.218 176 P C 0.496 177.722 177.300 -0.122 0.000 1.146 176 P CA 1.104 64.202 63.100 -0.004 0.000 0.820 176 P CB 0.211 31.940 31.700 0.048 0.000 0.778 177 c N -2.927 115.622 118.600 -0.086 0.000 2.551 177 c HA 0.085 4.655 4.570 0.000 0.000 0.284 177 c C 2.210 176.255 174.090 -0.076 0.000 1.329 177 c CA -0.629 55.605 56.329 -0.157 0.000 1.683 177 c CB -2.638 39.797 42.510 -0.124 0.000 1.730 177 c HN 0.247 nan 8.230 nan 0.000 0.591 178 Y N 3.799 124.019 120.300 -0.133 0.000 2.081 178 Y HA -0.248 4.302 4.550 0.000 0.000 0.280 178 Y C 2.039 177.881 175.900 -0.097 0.000 1.163 178 Y CA 2.500 60.546 58.100 -0.090 0.000 1.135 178 Y CB -0.265 38.155 38.460 -0.067 0.000 0.970 178 Y HN 0.501 nan 8.280 nan 0.000 0.498 179 D N -0.755 119.538 120.400 -0.178 0.000 2.363 179 D HA -0.118 4.522 4.640 0.000 0.000 0.226 179 D C 1.135 177.302 176.300 -0.221 0.000 1.020 179 D CA 0.900 54.750 54.000 -0.250 0.000 0.892 179 D CB -0.838 39.890 40.800 -0.120 0.000 0.900 179 D HN 0.517 nan 8.370 nan 0.000 0.531 180 M N -0.276 119.198 119.600 -0.210 0.000 2.383 180 M HA 0.202 4.682 4.480 0.000 0.000 0.247 180 M C -0.011 176.206 176.300 -0.137 0.000 1.117 180 M CA -0.204 54.998 55.300 -0.162 0.000 0.995 180 M CB -0.018 32.478 32.600 -0.172 0.000 1.480 180 M HN -0.184 nan 8.290 nan 0.000 0.485 181 K N 1.624 121.911 120.400 -0.188 0.000 3.035 181 K HA -0.171 4.149 4.320 0.000 0.000 0.262 181 K C 0.059 176.609 176.600 -0.083 0.000 1.024 181 K CA 1.100 57.293 56.287 -0.158 0.000 0.748 181 K CB -2.295 30.130 32.500 -0.126 0.000 1.247 181 K HN 0.670 nan 8.250 nan 0.000 0.482 182 T N -4.196 110.318 114.554 -0.066 0.000 2.804 182 T HA 0.548 4.898 4.350 0.000 0.000 0.290 182 T C -0.221 174.484 174.700 0.009 0.000 1.099 182 T CA -0.781 61.311 62.100 -0.014 0.000 1.011 182 T CB 2.479 71.354 68.868 0.012 0.000 1.291 182 T HN -0.034 nan 8.240 nan 0.000 0.523 183 T N 0.982 115.558 114.554 0.038 0.000 2.856 183 T HA 0.732 5.082 4.350 0.000 0.000 0.283 183 T C -0.082 174.662 174.700 0.073 0.000 1.008 183 T CA -0.618 61.514 62.100 0.055 0.000 0.997 183 T CB 0.401 69.303 68.868 0.056 0.000 0.992 183 T HN 1.201 nan 8.240 nan 0.000 0.454 184 c N 1.562 120.208 118.600 0.077 0.000 3.285 184 c HA 0.789 5.359 4.570 0.000 0.000 0.320 184 c C -0.347 173.806 174.090 0.105 0.000 1.411 184 c CA -1.448 54.944 56.329 0.106 0.000 1.429 184 c CB -0.191 42.404 42.510 0.141 0.000 1.812 184 c HN 0.866 nan 8.230 nan 0.000 0.454 185 L N 1.660 122.962 121.223 0.132 0.000 2.464 185 L HA 0.390 4.730 4.340 0.000 0.000 0.264 185 L C -2.027 174.947 176.870 0.172 0.000 1.199 185 L CA -1.182 53.748 54.840 0.150 0.000 0.818 185 L CB 0.267 42.441 42.059 0.192 0.000 1.102 185 L HN 0.460 nan 8.230 nan 0.000 0.473 186 P HA 0.005 nan 4.420 nan 0.000 0.269 186 P C -0.371 177.104 177.300 0.292 0.000 1.209 186 P CA -0.105 63.109 63.100 0.189 0.000 0.776 186 P CB 0.501 32.296 31.700 0.158 0.000 0.876 187 M N 4.127 123.860 119.600 0.221 0.000 2.245 187 M HA 0.405 4.885 4.480 0.000 0.000 0.330 187 M C -0.812 175.676 176.300 0.313 0.000 1.098 187 M CA 0.566 55.965 55.300 0.166 0.000 1.172 187 M CB -0.126 32.550 32.600 0.126 0.000 1.467 187 M HN 0.344 nan 8.290 nan 0.000 0.454 188 F N 0.797 120.859 119.950 0.188 0.000 2.693 188 F HA 0.677 5.204 4.527 0.000 0.000 0.309 188 F C 0.134 176.095 175.800 0.269 0.000 1.129 188 F CA -0.636 57.505 58.000 0.234 0.000 0.948 188 F CB 0.357 39.518 39.000 0.268 0.000 1.315 188 F HN 0.561 nan 8.300 nan 0.000 0.447 189 G N 0.344 109.432 108.800 0.480 0.000 2.547 189 G HA2 0.103 4.063 3.960 0.000 0.000 0.214 189 G HA3 0.103 4.063 3.960 0.000 0.000 0.214 189 G C -1.132 174.147 174.900 0.631 0.000 1.254 189 G CA 1.222 46.598 45.100 0.461 0.000 0.817 189 G HN 0.862 nan 8.290 nan 0.000 0.551 190 Y N 0.391 121.016 120.300 0.540 0.000 2.396 190 Y HA 0.635 5.185 4.550 0.000 0.000 0.332 190 Y C -0.989 175.081 175.900 0.283 0.000 1.034 190 Y CA -1.424 56.962 58.100 0.476 0.000 1.057 190 Y CB 1.438 40.110 38.460 0.354 0.000 1.220 190 Y HN -0.019 nan 8.280 nan 0.000 0.440 191 K N 4.688 124.870 120.400 -0.364 0.000 2.307 191 K HA 0.205 4.525 4.320 0.000 0.000 0.263 191 K C -1.409 174.689 176.600 -0.836 0.000 0.973 191 K CA -1.026 54.796 56.287 -0.775 0.000 0.846 191 K CB 0.795 32.808 32.500 -0.812 0.000 1.100 191 K HN 0.728 nan 8.250 nan 0.000 0.438 192 H N 2.603 121.165 119.070 -0.845 0.000 2.742 192 H HA 0.117 4.673 4.556 0.000 0.000 0.302 192 H C 0.258 175.366 175.328 -0.367 0.000 1.069 192 H CA -0.057 55.737 56.048 -0.423 0.000 1.446 192 H CB 0.622 30.260 29.762 -0.207 0.000 1.462 192 H HN 0.340 nan 8.280 nan 0.000 0.499 193 V N 4.707 124.141 119.914 -0.801 0.000 2.806 193 V HA 0.130 4.250 4.120 0.000 0.000 0.239 193 V C -0.254 175.315 176.094 -0.875 0.000 1.113 193 V CA 0.151 61.932 62.300 -0.865 0.000 1.137 193 V CB 0.031 31.159 31.823 -1.158 0.000 0.865 193 V HN 0.533 nan 8.190 nan 0.000 0.482 194 L N 0.548 121.225 121.223 -0.910 0.000 2.482 194 L HA 0.570 4.910 4.340 0.000 0.000 0.269 194 L C -0.203 176.626 176.870 -0.069 0.000 0.967 194 L CA 0.060 54.645 54.840 -0.424 0.000 0.851 194 L CB 1.582 43.518 42.059 -0.204 0.000 1.242 194 L HN 0.097 nan 8.230 nan 0.000 0.404 195 T N 4.715 119.291 114.554 0.036 0.000 2.900 195 T HA 0.302 4.652 4.350 0.000 0.000 0.307 195 T C 0.570 175.352 174.700 0.138 0.000 1.065 195 T CA -0.280 61.950 62.100 0.217 0.000 1.105 195 T CB 0.251 69.206 68.868 0.144 0.000 0.979 195 T HN 0.504 nan 8.240 nan 0.000 0.544 196 L N 2.798 124.056 121.223 0.058 0.000 2.737 196 L HA 0.104 4.444 4.340 0.000 0.000 0.275 196 L C 1.000 177.881 176.870 0.019 0.000 1.179 196 L CA 0.370 55.214 54.840 0.008 0.000 0.970 196 L CB -0.369 41.615 42.059 -0.124 0.000 1.268 196 L HN 0.675 nan 8.230 nan 0.000 0.485 197 T N 0.369 114.944 114.554 0.035 0.000 2.906 197 T HA 0.244 4.594 4.350 0.000 0.000 0.295 197 T C 0.428 175.130 174.700 0.003 0.000 1.061 197 T CA -0.757 61.362 62.100 0.031 0.000 1.000 197 T CB 1.452 70.357 68.868 0.063 0.000 1.103 197 T HN 0.684 nan 8.240 nan 0.000 0.486 198 D N 2.009 122.411 120.400 0.003 0.000 2.340 198 D HA 0.003 4.643 4.640 0.000 0.000 0.220 198 D C 0.301 176.598 176.300 -0.005 0.000 1.039 198 D CA 0.137 54.130 54.000 -0.011 0.000 0.866 198 D CB 0.084 40.881 40.800 -0.006 0.000 0.913 198 D HN 0.563 nan 8.370 nan 0.000 0.523 199 Q N 0.943 120.754 119.800 0.019 0.000 2.553 199 Q HA 0.200 4.540 4.340 0.000 0.000 0.221 199 Q C 0.941 176.977 176.000 0.060 0.000 1.219 199 Q CA -0.349 55.475 55.803 0.035 0.000 0.955 199 Q CB 1.720 30.486 28.738 0.047 0.000 1.399 199 Q HN 0.021 nan 8.270 nan 0.000 0.551 200 V N 1.319 121.250 119.914 0.028 0.000 2.358 200 V HA -0.256 3.864 4.120 0.000 0.000 0.246 200 V C 2.434 178.587 176.094 0.098 0.000 1.047 200 V CA 2.430 64.752 62.300 0.037 0.000 1.035 200 V CB -0.650 31.159 31.823 -0.024 0.000 0.658 200 V HN 0.835 nan 8.190 nan 0.000 0.452 201 T N -0.672 113.916 114.554 0.057 0.000 2.803 201 T HA -0.302 4.048 4.350 0.000 0.000 0.269 201 T C 1.939 176.675 174.700 0.059 0.000 1.052 201 T CA 1.803 63.931 62.100 0.046 0.000 1.136 201 T CB -0.370 68.512 68.868 0.024 0.000 0.864 201 T HN 0.473 nan 8.240 nan 0.000 0.467 202 R N -0.239 120.309 120.500 0.080 0.000 2.062 202 R HA 0.029 4.369 4.340 0.000 0.000 0.229 202 R C 2.285 178.655 176.300 0.116 0.000 1.128 202 R CA 1.154 57.302 56.100 0.080 0.000 0.960 202 R CB -0.581 29.766 30.300 0.079 0.000 0.855 202 R HN 0.447 nan 8.270 nan 0.000 0.432 203 F N 2.331 122.295 119.950 0.024 0.000 2.091 203 F HA -0.273 4.255 4.527 0.000 0.000 0.299 203 F C 1.663 177.436 175.800 -0.046 0.000 1.103 203 F CA 1.959 59.984 58.000 0.043 0.000 1.228 203 F CB -0.283 38.734 39.000 0.029 0.000 0.984 203 F HN 0.119 nan 8.300 nan 0.000 0.477 204 N N 0.694 119.436 118.700 0.070 0.000 2.188 204 N HA -0.159 4.581 4.740 0.000 0.000 0.184 204 N C 1.732 177.139 175.510 -0.172 0.000 1.018 204 N CA 1.649 54.645 53.050 -0.091 0.000 0.858 204 N CB -0.517 37.978 38.487 0.013 0.000 0.989 204 N HN 0.537 nan 8.380 nan 0.000 0.426 205 E N 0.746 120.891 120.200 -0.093 0.000 2.051 205 E HA -0.124 4.226 4.350 0.000 0.000 0.192 205 E C 1.596 178.129 176.600 -0.112 0.000 0.991 205 E CA 0.782 57.134 56.400 -0.080 0.000 0.799 205 E CB 0.064 29.745 29.700 -0.031 0.000 0.748 205 E HN 0.287 nan 8.360 nan 0.000 0.449 206 E N 0.436 120.572 120.200 -0.108 0.000 2.110 206 E HA -0.134 4.216 4.350 0.000 0.000 0.193 206 E C 2.307 178.774 176.600 -0.221 0.000 0.988 206 E CA 0.629 56.998 56.400 -0.052 0.000 0.804 206 E CB -0.228 29.557 29.700 0.142 0.000 0.745 206 E HN 0.122 nan 8.360 nan 0.000 0.458 207 V N 1.415 120.966 119.914 -0.604 0.000 2.343 207 V HA -0.229 3.891 4.120 0.000 0.000 0.247 207 V C 2.182 178.023 176.094 -0.421 0.000 1.051 207 V CA 1.689 63.484 62.300 -0.842 0.000 1.036 207 V CB -0.331 30.868 31.823 -1.040 0.000 0.654 207 V HN 0.197 nan 8.190 nan 0.000 0.451 208 K N -0.349 119.875 120.400 -0.292 0.000 2.365 208 K HA -0.075 4.245 4.320 0.000 0.000 0.199 208 K C 2.062 178.593 176.600 -0.114 0.000 1.045 208 K CA 0.711 56.888 56.287 -0.182 0.000 0.962 208 K CB -0.064 32.353 32.500 -0.139 0.000 0.759 208 K HN 0.416 nan 8.250 nan 0.000 0.469 209 K N 0.424 120.762 120.400 -0.103 0.000 2.296 209 K HA -0.010 4.310 4.320 0.000 0.000 0.200 209 K C 0.399 176.979 176.600 -0.033 0.000 1.048 209 K CA 0.429 56.687 56.287 -0.050 0.000 0.966 209 K CB 0.241 32.724 32.500 -0.029 0.000 0.754 209 K HN 0.070 nan 8.250 nan 0.000 0.466 210 Q N 1.163 120.931 119.800 -0.054 0.000 2.395 210 Q HA 0.030 4.370 4.340 0.000 0.000 0.271 210 Q C 0.177 176.173 176.000 -0.008 0.000 1.026 210 Q CA 0.401 56.194 55.803 -0.017 0.000 0.900 210 Q CB 1.319 30.034 28.738 -0.038 0.000 1.266 210 Q HN 0.187 nan 8.270 nan 0.000 0.430 211 S N -1.008 114.709 115.700 0.029 0.000 2.661 211 S HA 0.705 5.175 4.470 0.000 0.000 0.285 211 S C -0.108 174.531 174.600 0.064 0.000 1.138 211 S CA -0.818 57.404 58.200 0.037 0.000 0.855 211 S CB 1.105 64.334 63.200 0.048 0.000 1.136 211 S HN 0.447 nan 8.310 nan 0.000 0.484 212 V N -0.555 119.392 119.914 0.056 0.000 3.083 212 V HA 0.807 4.927 4.120 0.000 0.000 0.306 212 V C 0.503 176.682 176.094 0.141 0.000 1.077 212 V CA -0.171 62.170 62.300 0.069 0.000 1.073 212 V CB 0.974 32.810 31.823 0.021 0.000 1.081 212 V HN 1.066 nan 8.190 nan 0.000 0.474 213 S N 1.098 116.878 115.700 0.134 0.000 2.841 213 S HA 0.738 5.208 4.470 0.000 0.000 0.274 213 S C -0.340 174.366 174.600 0.176 0.000 1.044 213 S CA -0.932 57.356 58.200 0.147 0.000 0.952 213 S CB 1.419 64.675 63.200 0.093 0.000 1.331 213 S HN 1.081 nan 8.310 nan 0.000 0.610 214 R N 0.408 120.984 120.500 0.128 0.000 2.594 214 R HA 0.418 4.758 4.340 0.000 0.000 0.265 214 R C -1.861 174.559 176.300 0.200 0.000 1.070 214 R CA -0.383 55.805 56.100 0.148 0.000 0.909 214 R CB 1.201 31.496 30.300 -0.008 0.000 1.243 214 R HN 0.981 nan 8.270 nan 0.000 0.455 215 N N 0.270 119.121 118.700 0.253 0.000 2.853 215 N HA 0.276 5.016 4.740 0.000 0.000 0.258 215 N C -0.074 175.589 175.510 0.254 0.000 1.444 215 N CA -1.022 52.184 53.050 0.259 0.000 0.837 215 N CB 1.871 40.454 38.487 0.160 0.000 1.489 215 N HN 0.530 nan 8.380 nan 0.000 0.529 216 R N -0.576 119.913 120.500 -0.018 0.000 2.093 216 R HA -0.009 4.331 4.340 0.000 0.000 0.224 216 R C -0.555 175.775 176.300 0.050 0.000 1.101 216 R CA 1.262 57.261 56.100 -0.168 0.000 0.979 216 R CB -0.207 29.791 30.300 -0.503 0.000 0.877 216 R HN 0.816 nan 8.270 nan 0.000 0.441 217 D N -1.108 119.362 120.400 0.117 0.000 2.248 217 D HA 0.188 4.828 4.640 0.000 0.000 0.246 217 D C 0.309 176.658 176.300 0.083 0.000 1.027 217 D CA -0.153 53.924 54.000 0.128 0.000 0.853 217 D CB 1.780 42.713 40.800 0.221 0.000 1.243 217 D HN 0.077 nan 8.370 nan 0.000 0.462 218 A N 2.198 125.041 122.820 0.038 0.000 1.883 218 A HA 0.050 4.370 4.320 0.000 0.000 0.217 218 A C -1.437 176.110 177.584 -0.061 0.000 1.186 218 A CA 0.812 52.854 52.037 0.008 0.000 0.624 218 A CB -1.659 17.343 19.000 0.004 0.000 0.822 218 A HN 0.574 nan 8.150 nan 0.000 0.444 219 P HA 0.268 nan 4.420 nan 0.000 0.271 219 P C -0.249 176.798 177.300 -0.422 0.000 1.220 219 P CA 0.200 63.041 63.100 -0.431 0.000 0.768 219 P CB 0.763 31.971 31.700 -0.821 0.000 0.848 220 E N 1.299 121.386 120.200 -0.188 0.000 2.281 220 E HA 0.438 4.788 4.350 0.000 0.000 0.257 220 E C 0.905 177.579 176.600 0.124 0.000 0.971 220 E CA -0.889 55.565 56.400 0.090 0.000 0.839 220 E CB 0.846 30.721 29.700 0.292 0.000 1.238 220 E HN 0.429 nan 8.360 nan 0.000 0.412 221 G N -0.225 108.751 108.800 0.293 0.000 3.678 221 G HA2 0.207 4.167 3.960 0.000 0.000 0.287 221 G HA3 0.207 4.167 3.960 0.000 0.000 0.287 221 G C 0.917 175.882 174.900 0.108 0.000 1.280 221 G CA 0.183 45.477 45.100 0.324 0.000 1.118 221 G HN 0.456 nan 8.290 nan 0.000 0.563 222 G N 0.467 109.137 108.800 -0.217 0.000 2.471 222 G HA2 -0.143 3.817 3.960 0.000 0.000 0.219 222 G HA3 -0.143 3.817 3.960 0.000 0.000 0.219 222 G C 1.306 176.151 174.900 -0.090 0.000 1.125 222 G CA 0.343 44.953 45.100 -0.816 0.000 0.775 222 G HN 0.351 nan 8.290 nan 0.000 0.548 223 F N 1.618 121.448 119.950 -0.199 0.000 2.293 223 F HA 0.053 4.580 4.527 0.000 0.000 0.300 223 F C 2.175 177.881 175.800 -0.156 0.000 1.086 223 F CA 0.174 58.056 58.000 -0.197 0.000 1.375 223 F CB -0.386 38.536 39.000 -0.130 0.000 1.045 223 F HN 0.096 nan 8.300 nan 0.000 0.516 224 D N 0.133 120.596 120.400 0.106 0.000 2.104 224 D HA -0.162 4.478 4.640 0.000 0.000 0.194 224 D C 2.415 178.503 176.300 -0.353 0.000 0.994 224 D CA 1.594 55.524 54.000 -0.117 0.000 0.830 224 D CB -0.583 40.224 40.800 0.012 0.000 0.959 224 D HN 0.179 nan 8.370 nan 0.000 0.452 225 A N 0.646 123.286 122.820 -0.300 0.000 1.908 225 A HA -0.164 4.156 4.320 0.000 0.000 0.218 225 A C 2.416 179.747 177.584 -0.422 0.000 1.181 225 A CA 1.026 52.719 52.037 -0.573 0.000 0.627 225 A CB -0.764 18.152 19.000 -0.140 0.000 0.818 225 A HN 0.221 nan 8.150 nan 0.000 0.445 226 I N -1.467 118.969 120.570 -0.223 0.000 2.163 226 I HA -0.301 3.869 4.170 0.000 0.000 0.243 226 I C 2.674 178.648 176.117 -0.239 0.000 1.085 226 I CA 2.028 63.206 61.300 -0.203 0.000 1.347 226 I CB -0.292 37.499 38.000 -0.349 0.000 1.044 226 I HN 0.438 nan 8.210 nan 0.000 0.408 227 M N 0.525 119.960 119.600 -0.273 0.000 2.086 227 M HA -0.233 4.247 4.480 0.000 0.000 0.261 227 M C 2.245 178.394 176.300 -0.252 0.000 1.067 227 M CA 1.890 57.043 55.300 -0.245 0.000 1.116 227 M CB -0.480 31.989 32.600 -0.218 0.000 1.348 227 M HN 0.091 nan 8.290 nan 0.000 0.407 228 Q N -0.246 119.336 119.800 -0.365 0.000 2.119 228 Q HA 0.048 4.388 4.340 0.000 0.000 0.201 228 Q C 2.221 178.099 176.000 -0.204 0.000 0.972 228 Q CA 1.752 57.371 55.803 -0.307 0.000 0.847 228 Q CB -0.950 27.547 28.738 -0.401 0.000 0.903 228 Q HN 0.688 nan 8.270 nan 0.000 0.433 229 A N 0.374 123.050 122.820 -0.241 0.000 2.070 229 A HA -0.117 4.203 4.320 0.000 0.000 0.220 229 A C 2.171 179.814 177.584 0.097 0.000 1.159 229 A CA 1.725 53.724 52.037 -0.063 0.000 0.656 229 A CB -0.417 18.665 19.000 0.136 0.000 0.800 229 A HN 0.348 nan 8.150 nan 0.000 0.453 230 T N -0.588 113.946 114.554 -0.034 0.000 2.814 230 T HA -0.037 4.313 4.350 0.000 0.000 0.254 230 T C 1.941 176.577 174.700 -0.106 0.000 1.037 230 T CA 1.740 63.773 62.100 -0.112 0.000 1.143 230 T CB -0.464 68.292 68.868 -0.187 0.000 0.866 230 T HN 0.579 nan 8.240 nan 0.000 0.431 231 V N -0.893 118.960 119.914 -0.102 0.000 3.052 231 V HA 0.196 4.316 4.120 0.000 0.000 0.254 231 V C 1.182 177.237 176.094 -0.065 0.000 1.100 231 V CA -0.104 62.137 62.300 -0.097 0.000 1.112 231 V CB -1.158 30.599 31.823 -0.110 0.000 0.738 231 V HN 0.370 nan 8.190 nan 0.000 0.469 232 c N 2.851 121.421 118.600 -0.050 0.000 2.365 232 c HA 0.303 4.873 4.570 0.000 0.000 0.412 232 c C 1.550 175.617 174.090 -0.038 0.000 1.023 232 c CA -0.463 55.834 56.329 -0.054 0.000 1.287 232 c CB -1.829 40.641 42.510 -0.066 0.000 1.675 232 c HN 0.545 nan 8.230 nan 0.000 0.520 233 D N 1.373 121.770 120.400 -0.004 0.000 2.088 233 D HA -0.134 4.506 4.640 0.000 0.000 0.191 233 D C 1.924 178.212 176.300 -0.019 0.000 0.992 233 D CA 1.512 55.541 54.000 0.047 0.000 0.831 233 D CB -0.037 40.776 40.800 0.021 0.000 0.973 233 D HN 0.647 nan 8.370 nan 0.000 0.447 234 E N 0.202 120.378 120.200 -0.039 0.000 2.153 234 E HA -0.138 4.212 4.350 0.000 0.000 0.194 234 E C 1.998 178.539 176.600 -0.099 0.000 0.988 234 E CA 0.663 57.032 56.400 -0.051 0.000 0.811 234 E CB 0.152 29.835 29.700 -0.029 0.000 0.746 234 E HN 0.136 nan 8.360 nan 0.000 0.466 235 K N 0.574 120.888 120.400 -0.142 0.000 2.025 235 K HA -0.096 4.224 4.320 0.000 0.000 0.207 235 K C 2.087 178.420 176.600 -0.445 0.000 1.049 235 K CA 0.863 57.010 56.287 -0.233 0.000 0.933 235 K CB -0.175 32.178 32.500 -0.245 0.000 0.714 235 K HN 0.164 nan 8.250 nan 0.000 0.438 236 I N -0.436 119.807 120.570 -0.545 0.000 2.333 236 I HA -0.034 4.136 4.170 0.000 0.000 0.246 236 I C 1.284 177.046 176.117 -0.592 0.000 1.106 236 I CA 1.339 62.173 61.300 -0.776 0.000 1.411 236 I CB -1.142 36.224 38.000 -1.057 0.000 1.082 236 I HN 0.410 nan 8.210 nan 0.000 0.420 237 G N 0.461 108.994 108.800 -0.445 0.000 2.167 237 G HA2 -0.218 3.742 3.960 0.000 0.000 0.194 237 G HA3 -0.218 3.742 3.960 0.000 0.000 0.194 237 G C -0.409 174.370 174.900 -0.201 0.000 1.027 237 G CA -0.489 44.466 45.100 -0.242 0.000 0.717 237 G HN 0.255 nan 8.290 nan 0.000 0.501 238 W N 0.514 121.730 121.300 -0.139 0.000 2.223 238 W HA 0.547 5.207 4.660 -0.000 0.000 0.334 238 W C 1.208 177.698 176.519 -0.048 0.000 1.334 238 W CA -0.436 56.804 57.345 -0.175 0.000 1.246 238 W CB 0.426 29.568 29.460 -0.529 0.000 1.184 238 W HN 0.182 nan 8.180 nan 0.000 0.563 239 R N 2.698 123.400 120.500 0.338 0.000 2.404 239 R HA 0.141 4.481 4.340 0.000 0.000 0.291 239 R C 1.183 177.687 176.300 0.339 0.000 1.025 239 R CA -0.873 55.383 56.100 0.260 0.000 0.991 239 R CB 0.697 31.113 30.300 0.194 0.000 1.053 239 R HN 0.514 nan 8.270 nan 0.000 0.479 240 N N 1.489 120.303 118.700 0.191 0.000 2.025 240 N HA -0.141 4.599 4.740 0.000 0.000 0.194 240 N C -0.213 175.363 175.510 0.110 0.000 1.044 240 N CA 1.491 54.632 53.050 0.151 0.000 0.851 240 N CB -0.026 38.510 38.487 0.081 0.000 1.036 240 N HN 0.529 nan 8.380 nan 0.000 0.422 241 D N 0.959 121.400 120.400 0.068 0.000 2.631 241 D HA 0.498 5.138 4.640 0.000 0.000 0.227 241 D C -0.615 175.688 176.300 0.004 0.000 1.146 241 D CA 0.099 54.108 54.000 0.015 0.000 1.009 241 D CB 0.165 40.975 40.800 0.016 0.000 1.057 241 D HN 0.218 nan 8.370 nan 0.000 0.509 242 A N 0.176 122.961 122.820 -0.059 0.000 2.594 242 A HA 0.516 4.836 4.320 0.000 0.000 0.296 242 A C -0.444 176.918 177.584 -0.370 0.000 1.061 242 A CA -0.735 51.255 52.037 -0.078 0.000 0.689 242 A CB 1.591 20.654 19.000 0.104 0.000 1.280 242 A HN 0.058 nan 8.150 nan 0.000 0.406 243 S N 0.379 115.961 115.700 -0.196 0.000 2.481 243 S HA 0.406 4.876 4.470 0.000 0.000 0.276 243 S C -0.465 174.087 174.600 -0.080 0.000 1.247 243 S CA -0.028 58.042 58.200 -0.217 0.000 1.053 243 S CB -0.349 62.815 63.200 -0.061 0.000 0.925 243 S HN 0.600 nan 8.310 nan 0.000 0.491 244 H N 4.181 123.278 119.070 0.044 0.000 2.556 244 H HA 0.485 5.041 4.556 0.000 0.000 0.310 244 H C -0.554 174.797 175.328 0.037 0.000 1.057 244 H CA -0.696 55.389 56.048 0.061 0.000 1.264 244 H CB 0.775 30.338 29.762 -0.332 0.000 1.404 244 H HN 0.364 nan 8.280 nan 0.000 0.462 245 L N 4.030 125.470 121.223 0.360 0.000 2.362 245 L HA 0.315 4.655 4.340 0.000 0.000 0.275 245 L C -1.048 176.062 176.870 0.400 0.000 0.998 245 L CA -0.984 54.011 54.840 0.258 0.000 0.820 245 L CB 1.943 44.124 42.059 0.204 0.000 1.270 245 L HN 0.393 nan 8.230 nan 0.000 0.415 246 L N 4.859 126.250 121.223 0.280 0.000 2.366 246 L HA 0.480 4.820 4.340 0.000 0.000 0.266 246 L C -0.693 176.331 176.870 0.256 0.000 1.010 246 L CA -0.320 54.738 54.840 0.363 0.000 0.879 246 L CB 1.500 43.724 42.059 0.275 0.000 1.228 246 L HN 0.240 nan 8.230 nan 0.000 0.439 247 V N 5.269 125.379 119.914 0.326 0.000 2.461 247 V HA 0.313 4.433 4.120 0.000 0.000 0.275 247 V C -0.368 175.932 176.094 0.344 0.000 1.047 247 V CA -0.219 62.273 62.300 0.320 0.000 0.955 247 V CB 0.994 33.053 31.823 0.393 0.000 0.988 247 V HN 0.622 nan 8.190 nan 0.000 0.471 248 F N 5.130 125.154 119.950 0.123 0.000 2.445 248 F HA 0.599 5.126 4.527 0.000 0.000 0.348 248 F C 0.424 176.302 175.800 0.129 0.000 1.125 248 F CA -0.379 57.696 58.000 0.125 0.000 0.983 248 F CB 1.503 40.576 39.000 0.122 0.000 1.198 248 F HN 0.593 nan 8.300 nan 0.000 0.436 249 T N 2.211 116.523 114.554 -0.404 0.000 2.902 249 T HA 0.740 5.090 4.350 0.000 0.000 0.283 249 T C -0.316 174.100 174.700 -0.475 0.000 1.009 249 T CA -0.496 61.406 62.100 -0.329 0.000 1.051 249 T CB 1.753 70.458 68.868 -0.272 0.000 0.999 249 T HN 0.820 nan 8.240 nan 0.000 0.474 250 T N 0.548 114.950 114.554 -0.253 0.000 2.927 250 T HA 0.301 4.651 4.350 0.000 0.000 0.350 250 T C -1.221 173.457 174.700 -0.036 0.000 1.746 250 T CA -0.320 61.701 62.100 -0.132 0.000 1.081 250 T CB 1.418 70.285 68.868 -0.002 0.000 1.551 250 T HN 0.823 nan 8.240 nan 0.000 0.489 251 D N 1.078 121.482 120.400 0.008 0.000 2.431 251 D HA 0.522 5.162 4.640 0.000 0.000 0.213 251 D C 0.400 176.752 176.300 0.087 0.000 1.130 251 D CA 0.010 54.034 54.000 0.040 0.000 0.834 251 D CB 0.517 41.323 40.800 0.011 0.000 0.985 251 D HN 0.698 nan 8.370 nan 0.000 0.504 252 A N 0.014 122.915 122.820 0.135 0.000 2.524 252 A HA 0.564 4.884 4.320 0.000 0.000 0.289 252 A C -0.383 177.313 177.584 0.186 0.000 1.248 252 A CA -0.881 51.231 52.037 0.125 0.000 0.712 252 A CB 1.314 20.354 19.000 0.067 0.000 1.312 252 A HN -0.041 nan 8.150 nan 0.000 0.441 253 K N -0.395 120.035 120.400 0.051 0.000 2.188 253 K HA 0.407 4.727 4.320 0.000 0.000 0.246 253 K C -0.189 176.358 176.600 -0.089 0.000 1.026 253 K CA 0.486 56.743 56.287 -0.050 0.000 0.871 253 K CB 0.299 32.718 32.500 -0.135 0.000 1.042 253 K HN 0.603 nan 8.250 nan 0.000 0.509 254 T N 0.431 114.823 114.554 -0.270 0.000 2.886 254 T HA 0.160 4.510 4.350 0.000 0.000 0.292 254 T C -0.953 173.341 174.700 -0.675 0.000 1.012 254 T CA -0.828 60.982 62.100 -0.482 0.000 0.982 254 T CB 0.534 68.948 68.868 -0.757 0.000 1.018 254 T HN 0.382 nan 8.240 nan 0.000 0.451 255 H N 3.874 122.546 119.070 -0.663 0.000 2.815 255 H HA 0.382 4.938 4.556 0.000 0.000 0.350 255 H C 0.541 175.388 175.328 -0.803 0.000 1.080 255 H CA 0.374 55.910 56.048 -0.854 0.000 1.433 255 H CB 0.486 29.281 29.762 -1.611 0.000 1.432 255 H HN 0.640 nan 8.280 nan 0.000 0.592 256 I N -1.115 119.248 120.570 -0.345 0.000 3.108 256 I HA 0.647 4.817 4.170 0.000 0.000 0.312 256 I C 0.030 176.187 176.117 0.066 0.000 1.095 256 I CA -1.585 59.650 61.300 -0.108 0.000 1.000 256 I CB 1.689 39.645 38.000 -0.073 0.000 1.229 256 I HN 0.465 nan 8.210 nan 0.000 0.454 257 A N 3.448 126.359 122.820 0.152 0.000 2.565 257 A HA 0.356 4.676 4.320 0.000 0.000 0.237 257 A C 0.801 178.468 177.584 0.139 0.000 1.053 257 A CA 0.402 52.545 52.037 0.176 0.000 0.755 257 A CB -0.450 18.628 19.000 0.130 0.000 0.980 257 A HN 1.099 nan 8.150 nan 0.000 0.506 258 L N 0.116 121.433 121.223 0.157 0.000 4.586 258 L HA -0.243 4.097 4.340 0.000 0.000 0.401 258 L C 0.759 177.714 176.870 0.141 0.000 0.854 258 L CA 0.858 55.772 54.840 0.123 0.000 1.918 258 L CB -1.596 40.514 42.059 0.085 0.000 1.631 258 L HN 0.711 nan 8.230 nan 0.000 0.579 259 D N 0.684 121.196 120.400 0.187 0.000 2.183 259 D HA -0.025 4.615 4.640 0.000 0.000 0.203 259 D C 1.989 178.450 176.300 0.269 0.000 0.969 259 D CA 1.477 55.596 54.000 0.198 0.000 0.842 259 D CB -0.149 40.729 40.800 0.129 0.000 0.957 259 D HN 0.531 nan 8.370 nan 0.000 0.484 260 G N 0.620 109.618 108.800 0.330 0.000 2.499 260 G HA2 -0.333 3.627 3.960 0.000 0.000 0.221 260 G HA3 -0.333 3.627 3.960 0.000 0.000 0.221 260 G C 1.618 176.597 174.900 0.132 0.000 1.109 260 G CA 0.526 45.768 45.100 0.237 0.000 0.749 260 G HN 0.244 nan 8.290 nan 0.000 0.568 261 R N -0.628 119.935 120.500 0.104 0.000 2.159 261 R HA -0.002 4.338 4.340 0.000 0.000 0.237 261 R C 2.110 178.428 176.300 0.030 0.000 1.131 261 R CA 0.705 56.837 56.100 0.054 0.000 0.982 261 R CB -0.229 30.102 30.300 0.051 0.000 0.868 261 R HN 0.349 nan 8.270 nan 0.000 0.453 262 L N -0.291 120.960 121.223 0.046 0.000 2.275 262 L HA -0.023 4.317 4.340 0.000 0.000 0.215 262 L C 1.728 178.516 176.870 -0.136 0.000 1.119 262 L CA 1.443 56.269 54.840 -0.023 0.000 0.790 262 L CB -0.074 41.993 42.059 0.012 0.000 0.919 262 L HN 0.169 nan 8.230 nan 0.000 0.443 263 A N -1.272 121.475 122.820 -0.121 0.000 2.500 263 A HA 0.523 4.843 4.320 0.000 0.000 0.267 263 A C 1.557 179.096 177.584 -0.075 0.000 1.290 263 A CA 0.368 52.297 52.037 -0.179 0.000 0.928 263 A CB -0.585 18.316 19.000 -0.165 0.000 1.066 263 A HN 0.387 nan 8.150 nan 0.000 0.516 264 G N -0.174 108.599 108.800 -0.045 0.000 2.179 264 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 264 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 264 G C 0.019 174.908 174.900 -0.017 0.000 1.010 264 G CA 0.533 45.616 45.100 -0.028 0.000 0.736 264 G HN 0.554 nan 8.290 nan 0.000 0.513 265 I N 0.940 121.508 120.570 -0.004 0.000 2.328 265 I HA 0.353 4.523 4.170 0.000 0.000 0.287 265 I C 1.390 177.511 176.117 0.008 0.000 1.012 265 I CA -0.585 60.710 61.300 -0.008 0.000 1.195 265 I CB 1.536 39.523 38.000 -0.022 0.000 1.350 265 I HN 0.080 nan 8.210 nan 0.000 0.464 266 V N 1.541 121.456 119.914 0.003 0.000 3.556 266 V HA 0.186 4.306 4.120 0.000 0.000 0.287 266 V C 0.721 176.822 176.094 0.012 0.000 1.422 266 V CA -0.159 62.149 62.300 0.014 0.000 1.038 266 V CB -0.040 31.790 31.823 0.010 0.000 0.850 266 V HN 0.766 nan 8.190 nan 0.000 0.437 267 Q N 2.499 122.299 119.800 0.001 0.000 2.286 267 Q HA 0.300 4.640 4.340 0.000 0.000 0.267 267 Q C -2.412 173.596 176.000 0.014 0.000 1.028 267 Q CA -1.739 54.065 55.803 0.001 0.000 0.901 267 Q CB 1.248 29.977 28.738 -0.015 0.000 1.183 267 Q HN 0.348 nan 8.270 nan 0.000 0.392 268 P HA -0.048 nan 4.420 nan 0.000 0.269 268 P C -0.625 176.702 177.300 0.046 0.000 1.215 268 P CA -0.194 62.929 63.100 0.038 0.000 0.780 268 P CB 0.464 32.185 31.700 0.036 0.000 0.898 269 N N 2.389 121.125 118.700 0.061 0.000 2.452 269 N HA -0.054 4.686 4.740 0.000 0.000 0.266 269 N C 0.536 176.093 175.510 0.078 0.000 1.209 269 N CA 0.081 53.180 53.050 0.082 0.000 0.929 269 N CB 0.417 38.955 38.487 0.084 0.000 1.063 269 N HN 0.377 nan 8.380 nan 0.000 0.472 270 D N 2.824 123.291 120.400 0.112 0.000 2.363 270 D HA 0.017 4.657 4.640 0.000 0.000 0.220 270 D C 1.188 177.532 176.300 0.073 0.000 0.994 270 D CA 0.794 54.856 54.000 0.102 0.000 0.890 270 D CB -0.357 40.533 40.800 0.149 0.000 0.906 270 D HN 0.718 nan 8.370 nan 0.000 0.530 271 G N -0.116 108.723 108.800 0.066 0.000 2.168 271 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 271 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 271 G C 0.063 174.945 174.900 -0.030 0.000 0.977 271 G CA 0.510 45.612 45.100 0.004 0.000 0.659 271 G HN 0.520 nan 8.290 nan 0.000 0.533 272 Q N -1.099 118.686 119.800 -0.025 0.000 2.193 272 Q HA 0.571 4.911 4.340 0.000 0.000 0.246 272 Q C 0.496 176.291 176.000 -0.342 0.000 0.959 272 Q CA -0.477 55.222 55.803 -0.173 0.000 0.904 272 Q CB 1.852 30.474 28.738 -0.192 0.000 1.238 272 Q HN 0.419 nan 8.270 nan 0.000 0.469 273 c N 2.011 120.401 118.600 -0.350 0.000 2.514 273 c HA 0.216 4.786 4.570 0.000 0.000 0.392 273 c C -0.222 173.619 174.090 -0.415 0.000 1.294 273 c CA -0.133 56.039 56.329 -0.261 0.000 1.957 273 c CB -0.818 41.616 42.510 -0.126 0.000 2.541 273 c HN 0.746 nan 8.230 nan 0.000 0.569 274 H N 4.495 123.691 119.070 0.210 0.000 2.779 274 H HA 0.211 4.767 4.556 0.000 0.000 0.230 274 H C 0.713 176.208 175.328 0.277 0.000 1.365 274 H CA -0.076 56.109 56.048 0.229 0.000 1.086 274 H CB 0.221 30.131 29.762 0.248 0.000 2.038 274 H HN 0.553 nan 8.280 nan 0.000 0.558 275 V N -0.435 119.647 119.914 0.280 0.000 2.607 275 V HA 0.279 4.399 4.120 0.000 0.000 0.228 275 V C 1.723 177.919 176.094 0.170 0.000 1.106 275 V CA 1.169 63.623 62.300 0.256 0.000 1.141 275 V CB -0.295 31.654 31.823 0.210 0.000 0.808 275 V HN 0.790 nan 8.190 nan 0.000 0.501 276 G N 0.228 109.096 108.800 0.112 0.000 2.512 276 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 276 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 276 G C 0.936 175.882 174.900 0.076 0.000 1.199 276 G CA 0.384 45.534 45.100 0.083 0.000 0.941 276 G HN 0.395 nan 8.290 nan 0.000 0.569 277 S N 1.373 117.112 115.700 0.065 0.000 2.357 277 S HA -0.042 4.428 4.470 0.000 0.000 0.221 277 S C 1.895 176.530 174.600 0.059 0.000 1.031 277 S CA 2.062 60.292 58.200 0.051 0.000 0.982 277 S CB -0.339 62.883 63.200 0.036 0.000 0.853 277 S HN 0.990 nan 8.310 nan 0.000 0.458 278 D N 0.787 121.234 120.400 0.077 0.000 2.349 278 D HA -0.011 4.629 4.640 0.000 0.000 0.224 278 D C -0.054 176.353 176.300 0.177 0.000 1.029 278 D CA 0.153 54.215 54.000 0.104 0.000 0.879 278 D CB -0.653 40.192 40.800 0.076 0.000 0.906 278 D HN 0.174 nan 8.370 nan 0.000 0.528 279 N N -0.104 118.672 118.700 0.126 0.000 2.782 279 N HA -0.190 4.550 4.740 0.000 0.000 0.251 279 N C -1.068 174.413 175.510 -0.049 0.000 1.101 279 N CA 0.674 53.756 53.050 0.054 0.000 0.764 279 N CB -1.999 36.467 38.487 -0.036 0.000 1.122 279 N HN 0.531 nan 8.380 nan 0.000 0.561 280 H N -0.775 118.318 119.070 0.038 0.000 2.529 280 H HA 0.326 4.882 4.556 0.000 0.000 0.348 280 H C -0.293 175.177 175.328 0.237 0.000 1.152 280 H CA -0.555 55.548 56.048 0.092 0.000 1.202 280 H CB 0.660 30.466 29.762 0.073 0.000 1.562 280 H HN 0.094 nan 8.280 nan 0.000 0.515 281 Y N 2.662 123.148 120.300 0.311 0.000 2.680 281 Y HA 0.028 4.578 4.550 0.000 0.000 0.356 281 Y C 1.117 177.162 175.900 0.242 0.000 1.122 281 Y CA -0.593 57.705 58.100 0.329 0.000 1.509 281 Y CB -0.062 38.644 38.460 0.409 0.000 1.245 281 Y HN 0.716 nan 8.280 nan 0.000 0.513 282 S N 3.323 119.038 115.700 0.025 0.000 2.423 282 S HA -0.119 4.351 4.470 0.000 0.000 0.231 282 S C 1.824 176.217 174.600 -0.345 0.000 1.014 282 S CA 0.637 58.778 58.200 -0.098 0.000 0.965 282 S CB -0.333 62.870 63.200 0.004 0.000 0.785 282 S HN 0.707 nan 8.310 nan 0.000 0.495 283 A N 1.100 123.476 122.820 -0.739 0.000 2.238 283 A HA 0.337 4.657 4.320 0.000 0.000 0.208 283 A C 2.075 179.188 177.584 -0.785 0.000 1.177 283 A CA 0.725 52.311 52.037 -0.752 0.000 0.804 283 A CB -0.884 17.717 19.000 -0.665 0.000 0.823 283 A HN 0.494 nan 8.150 nan 0.000 0.482 284 S N 0.468 115.650 115.700 -0.863 0.000 2.380 284 S HA -0.196 4.274 4.470 0.000 0.000 0.229 284 S C 2.026 176.542 174.600 -0.140 0.000 1.043 284 S CA 2.558 60.582 58.200 -0.293 0.000 1.038 284 S CB -0.347 62.868 63.200 0.024 0.000 0.872 284 S HN 0.831 nan 8.310 nan 0.000 0.456 285 T N -2.212 112.262 114.554 -0.133 0.000 3.086 285 T HA 0.161 4.511 4.350 0.000 0.000 0.250 285 T C 1.375 176.020 174.700 -0.092 0.000 1.074 285 T CA 0.904 62.961 62.100 -0.071 0.000 0.988 285 T CB 0.163 69.010 68.868 -0.035 0.000 0.988 285 T HN 0.504 nan 8.240 nan 0.000 0.530 286 T N -1.659 112.811 114.554 -0.138 0.000 2.959 286 T HA 0.468 4.818 4.350 0.000 0.000 0.254 286 T C 0.216 174.850 174.700 -0.110 0.000 1.003 286 T CA -0.557 61.472 62.100 -0.118 0.000 0.950 286 T CB -0.014 68.774 68.868 -0.133 0.000 1.090 286 T HN 0.370 nan 8.240 nan 0.000 0.503 287 M N 1.907 121.432 119.600 -0.125 0.000 2.535 287 M HA 0.523 5.003 4.480 0.000 0.000 0.314 287 M C -1.428 174.821 176.300 -0.085 0.000 1.153 287 M CA -0.781 54.476 55.300 -0.072 0.000 0.924 287 M CB 2.139 34.719 32.600 -0.032 0.000 1.710 287 M HN -0.085 nan 8.290 nan 0.000 0.451 288 D N 1.558 121.929 120.400 -0.048 0.000 2.371 288 D HA 0.151 4.791 4.640 0.000 0.000 0.242 288 D C -1.148 175.114 176.300 -0.062 0.000 1.218 288 D CA 0.383 54.342 54.000 -0.068 0.000 0.945 288 D CB 0.545 41.369 40.800 0.040 0.000 1.137 288 D HN 0.403 nan 8.370 nan 0.000 0.464 289 Y N 0.690 121.037 120.300 0.079 0.000 2.457 289 Y HA 0.182 4.732 4.550 0.000 0.000 0.341 289 Y C -1.276 174.676 175.900 0.086 0.000 1.240 289 Y CA -1.213 56.940 58.100 0.090 0.000 1.437 289 Y CB -0.174 38.331 38.460 0.076 0.000 1.328 289 Y HN 0.233 nan 8.280 nan 0.000 0.588 290 P HA 0.076 nan 4.420 nan 0.000 0.274 290 P C -0.805 176.573 177.300 0.130 0.000 1.231 290 P CA -0.495 62.678 63.100 0.122 0.000 0.790 290 P CB 1.122 32.842 31.700 0.032 0.000 0.951 291 S N 1.306 117.047 115.700 0.068 0.000 2.616 291 S HA 0.251 4.721 4.470 0.000 0.000 0.277 291 S C 1.616 176.213 174.600 -0.004 0.000 1.234 291 S CA -0.814 57.419 58.200 0.056 0.000 1.028 291 S CB 0.310 63.537 63.200 0.046 0.000 0.988 291 S HN 0.339 nan 8.310 nan 0.000 0.522 292 L N 1.623 122.846 121.223 -0.000 0.000 2.081 292 L HA -0.088 4.252 4.340 0.000 0.000 0.212 292 L C 2.783 179.621 176.870 -0.053 0.000 1.080 292 L CA 1.681 56.490 54.840 -0.051 0.000 0.754 292 L CB -1.367 40.702 42.059 0.017 0.000 0.893 292 L HN 0.989 nan 8.230 nan 0.000 0.433 293 G N 0.108 108.895 108.800 -0.021 0.000 2.421 293 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 293 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 293 G C 1.566 176.440 174.900 -0.043 0.000 1.171 293 G CA 0.668 45.753 45.100 -0.024 0.000 0.775 293 G HN 0.212 nan 8.290 nan 0.000 0.543 294 L N 0.392 121.590 121.223 -0.040 0.000 2.083 294 L HA 0.104 4.444 4.340 0.000 0.000 0.209 294 L C 2.900 179.717 176.870 -0.088 0.000 1.083 294 L CA 1.546 56.356 54.840 -0.049 0.000 0.752 294 L CB -0.351 41.692 42.059 -0.028 0.000 0.899 294 L HN 0.245 nan 8.230 nan 0.000 0.433 295 M N -1.574 117.951 119.600 -0.125 0.000 2.080 295 M HA -0.226 4.254 4.480 0.000 0.000 0.260 295 M C 2.086 178.286 176.300 -0.167 0.000 1.068 295 M CA 2.376 57.561 55.300 -0.191 0.000 1.109 295 M CB -0.838 31.577 32.600 -0.309 0.000 1.342 295 M HN 0.216 nan 8.290 nan 0.000 0.405 296 T N -0.037 114.438 114.554 -0.131 0.000 2.699 296 T HA -0.222 4.128 4.350 0.000 0.000 0.268 296 T C 1.661 176.304 174.700 -0.096 0.000 1.036 296 T CA 1.746 63.783 62.100 -0.104 0.000 1.147 296 T CB -0.336 68.492 68.868 -0.067 0.000 0.862 296 T HN 0.481 nan 8.240 nan 0.000 0.446 297 E N 0.404 120.554 120.200 -0.084 0.000 2.051 297 E HA -0.196 4.154 4.350 0.000 0.000 0.192 297 E C 2.083 178.628 176.600 -0.091 0.000 0.991 297 E CA 1.002 57.358 56.400 -0.074 0.000 0.799 297 E CB 0.111 29.777 29.700 -0.058 0.000 0.748 297 E HN 0.171 nan 8.360 nan 0.000 0.449 298 K N 0.457 120.792 120.400 -0.108 0.000 2.103 298 K HA -0.040 4.280 4.320 0.000 0.000 0.204 298 K C 2.294 178.799 176.600 -0.158 0.000 1.052 298 K CA 0.508 56.719 56.287 -0.126 0.000 0.945 298 K CB -0.504 31.918 32.500 -0.129 0.000 0.722 298 K HN 0.251 nan 8.250 nan 0.000 0.443 299 L N 0.781 121.901 121.223 -0.172 0.000 2.042 299 L HA -0.206 4.134 4.340 0.000 0.000 0.210 299 L C 2.630 179.400 176.870 -0.166 0.000 1.076 299 L CA 1.417 56.140 54.840 -0.195 0.000 0.749 299 L CB -0.533 41.410 42.059 -0.192 0.000 0.893 299 L HN 0.172 nan 8.230 nan 0.000 0.432 300 S N -0.901 114.722 115.700 -0.128 0.000 2.368 300 S HA -0.257 4.213 4.470 0.000 0.000 0.224 300 S C 1.980 176.521 174.600 -0.098 0.000 1.029 300 S CA 1.518 59.657 58.200 -0.102 0.000 0.988 300 S CB -0.092 63.060 63.200 -0.080 0.000 0.838 300 S HN 0.433 nan 8.310 nan 0.000 0.462 301 Q N -0.058 119.682 119.800 -0.100 0.000 2.084 301 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 301 Q C 1.286 177.222 176.000 -0.106 0.000 0.978 301 Q CA 1.133 56.882 55.803 -0.090 0.000 0.844 301 Q CB 0.006 28.694 28.738 -0.084 0.000 0.898 301 Q HN 0.264 nan 8.270 nan 0.000 0.426 302 K N 0.537 120.846 120.400 -0.151 0.000 2.404 302 K HA 0.024 4.344 4.320 0.000 0.000 0.194 302 K C 0.148 176.623 176.600 -0.208 0.000 1.023 302 K CA 0.053 56.217 56.287 -0.205 0.000 1.094 302 K CB 0.097 32.419 32.500 -0.297 0.000 0.841 302 K HN 0.220 nan 8.250 nan 0.000 0.523 303 N N 1.096 119.708 118.700 -0.147 0.000 2.699 303 N HA -0.182 4.558 4.740 0.000 0.000 0.257 303 N C -1.348 174.110 175.510 -0.086 0.000 1.077 303 N CA 0.427 53.425 53.050 -0.087 0.000 0.702 303 N CB -1.414 37.059 38.487 -0.024 0.000 0.886 303 N HN 0.242 nan 8.380 nan 0.000 0.549 304 I N 0.814 121.260 120.570 -0.206 0.000 2.498 304 I HA 0.283 4.453 4.170 0.000 0.000 0.290 304 I C -0.327 175.680 176.117 -0.184 0.000 1.032 304 I CA -0.925 60.206 61.300 -0.281 0.000 1.073 304 I CB 1.654 39.335 38.000 -0.532 0.000 1.251 304 I HN 0.026 nan 8.210 nan 0.000 0.426 305 N N 5.816 124.444 118.700 -0.120 0.000 2.414 305 N HA 0.337 5.077 4.740 0.000 0.000 0.256 305 N C -0.771 174.684 175.510 -0.092 0.000 1.029 305 N CA -0.461 52.535 53.050 -0.089 0.000 0.948 305 N CB 1.362 39.824 38.487 -0.042 0.000 1.102 305 N HN 0.358 nan 8.380 nan 0.000 0.496 306 L N 3.458 124.587 121.223 -0.158 0.000 2.305 306 L HA 0.517 4.857 4.340 0.000 0.000 0.281 306 L C -0.656 176.064 176.870 -0.249 0.000 1.085 306 L CA -0.038 54.652 54.840 -0.249 0.000 0.813 306 L CB 0.304 42.105 42.059 -0.429 0.000 1.157 306 L HN 0.472 nan 8.230 nan 0.000 0.436 307 I N 5.542 125.996 120.570 -0.194 0.000 2.439 307 I HA 0.248 4.418 4.170 0.000 0.000 0.285 307 I C -1.051 175.031 176.117 -0.059 0.000 1.021 307 I CA -0.424 60.824 61.300 -0.087 0.000 1.091 307 I CB 1.200 39.232 38.000 0.052 0.000 1.242 307 I HN 0.390 nan 8.210 nan 0.000 0.439 308 F N 5.139 125.183 119.950 0.156 0.000 2.438 308 F HA 0.398 4.925 4.527 0.000 0.000 0.360 308 F C 0.864 176.738 175.800 0.124 0.000 1.118 308 F CA -0.502 57.601 58.000 0.172 0.000 1.164 308 F CB 0.973 40.058 39.000 0.142 0.000 1.131 308 F HN 0.452 nan 8.300 nan 0.000 0.527 309 A N 4.843 127.836 122.820 0.288 0.000 2.880 309 A HA 0.617 4.937 4.320 0.000 0.000 0.328 309 A C -0.465 177.175 177.584 0.093 0.000 1.440 309 A CA -0.514 51.628 52.037 0.175 0.000 1.068 309 A CB -0.354 18.752 19.000 0.176 0.000 1.163 309 A HN 0.621 nan 8.150 nan 0.000 0.510 310 V N 0.368 120.323 119.914 0.068 0.000 2.815 310 V HA 0.861 4.981 4.120 0.000 0.000 0.314 310 V C 0.313 176.440 176.094 0.054 0.000 1.064 310 V CA -0.185 62.114 62.300 -0.002 0.000 0.952 310 V CB 1.125 32.865 31.823 -0.138 0.000 1.020 310 V HN 0.785 nan 8.190 nan 0.000 0.439 311 T N 0.332 114.917 114.554 0.051 0.000 2.813 311 T HA 0.245 4.595 4.350 0.000 0.000 0.297 311 T C 0.985 175.732 174.700 0.077 0.000 1.036 311 T CA 0.579 62.716 62.100 0.061 0.000 1.044 311 T CB 0.869 69.766 68.868 0.048 0.000 0.993 311 T HN 1.148 nan 8.240 nan 0.000 0.535 312 E N 1.624 121.863 120.200 0.065 0.000 2.160 312 E HA -0.291 4.059 4.350 0.000 0.000 0.195 312 E C 1.712 178.350 176.600 0.063 0.000 0.991 312 E CA 1.724 58.162 56.400 0.063 0.000 0.810 312 E CB -0.607 29.123 29.700 0.049 0.000 0.742 312 E HN 0.751 nan 8.360 nan 0.000 0.466 313 N N 1.372 120.107 118.700 0.059 0.000 2.443 313 N HA -0.143 4.597 4.740 0.000 0.000 0.184 313 N C 1.457 177.007 175.510 0.066 0.000 1.037 313 N CA 1.942 55.023 53.050 0.052 0.000 0.896 313 N CB -0.044 38.469 38.487 0.044 0.000 0.959 313 N HN 0.439 nan 8.380 nan 0.000 0.442 314 V N -4.307 115.674 119.914 0.113 0.000 3.432 314 V HA 0.261 4.381 4.120 0.000 0.000 0.298 314 V C 2.004 178.236 176.094 0.230 0.000 1.464 314 V CA -0.330 62.072 62.300 0.170 0.000 1.046 314 V CB -0.111 31.897 31.823 0.308 0.000 0.887 314 V HN -0.079 nan 8.190 nan 0.000 0.441 315 V N 2.338 122.353 119.914 0.168 0.000 2.278 315 V HA -0.367 3.753 4.120 0.000 0.000 0.251 315 V C 2.487 178.651 176.094 0.117 0.000 1.062 315 V CA 3.268 65.665 62.300 0.162 0.000 1.038 315 V CB -1.132 30.756 31.823 0.110 0.000 0.646 315 V HN 0.703 nan 8.190 nan 0.000 0.447 316 N N -0.264 118.466 118.700 0.050 0.000 2.166 316 N HA -0.188 4.552 4.740 0.000 0.000 0.186 316 N C 1.678 177.133 175.510 -0.092 0.000 1.019 316 N CA 1.256 54.300 53.050 -0.010 0.000 0.856 316 N CB -0.247 38.225 38.487 -0.024 0.000 0.993 316 N HN 0.404 nan 8.380 nan 0.000 0.426 317 L N -0.052 121.089 121.223 -0.136 0.000 1.994 317 L HA -0.157 4.183 4.340 0.000 0.000 0.208 317 L C 1.412 178.000 176.870 -0.471 0.000 1.071 317 L CA 1.722 56.338 54.840 -0.374 0.000 0.745 317 L CB -0.669 41.144 42.059 -0.410 0.000 0.892 317 L HN 0.190 nan 8.230 nan 0.000 0.431 318 Y N -0.924 119.300 120.300 -0.127 0.000 2.395 318 Y HA -0.136 4.414 4.550 0.000 0.000 0.293 318 Y C 2.692 178.556 175.900 -0.060 0.000 1.123 318 Y CA 1.227 59.233 58.100 -0.158 0.000 1.227 318 Y CB -0.399 37.911 38.460 -0.251 0.000 1.012 318 Y HN 0.354 nan 8.280 nan 0.000 0.552 319 Q N 0.810 120.676 119.800 0.110 0.000 2.167 319 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 319 Q C 1.467 177.491 176.000 0.041 0.000 0.970 319 Q CA 1.815 57.681 55.803 0.105 0.000 0.855 319 Q CB -0.255 28.529 28.738 0.077 0.000 0.911 319 Q HN 0.289 nan 8.270 nan 0.000 0.438 320 N N -1.031 117.623 118.700 -0.077 0.000 2.216 320 N HA -0.106 4.634 4.740 0.000 0.000 0.183 320 N C 1.203 176.660 175.510 -0.087 0.000 1.017 320 N CA 1.110 54.081 53.050 -0.132 0.000 0.861 320 N CB -0.388 37.940 38.487 -0.265 0.000 0.986 320 N HN 0.311 nan 8.380 nan 0.000 0.428 321 Y N 1.026 121.296 120.300 -0.050 0.000 2.224 321 Y HA -0.054 4.496 4.550 0.000 0.000 0.289 321 Y C 2.744 178.708 175.900 0.107 0.000 1.146 321 Y CA 0.592 58.688 58.100 -0.006 0.000 1.182 321 Y CB -0.887 37.524 38.460 -0.082 0.000 0.983 321 Y HN 0.025 nan 8.280 nan 0.000 0.524 322 S N -0.040 115.851 115.700 0.318 0.000 2.370 322 S HA -0.233 4.237 4.470 0.000 0.000 0.226 322 S C 1.825 176.535 174.600 0.183 0.000 1.033 322 S CA 1.678 60.074 58.200 0.327 0.000 1.011 322 S CB -0.241 63.150 63.200 0.319 0.000 0.852 322 S HN 0.577 nan 8.310 nan 0.000 0.457 323 E N 0.194 120.471 120.200 0.128 0.000 2.338 323 E HA -0.003 4.347 4.350 0.000 0.000 0.197 323 E C 1.502 178.146 176.600 0.074 0.000 1.007 323 E CA 0.674 57.122 56.400 0.079 0.000 0.849 323 E CB -0.073 29.656 29.700 0.049 0.000 0.774 323 E HN 0.508 nan 8.360 nan 0.000 0.506 324 L N 0.394 121.678 121.223 0.102 0.000 2.592 324 L HA 0.197 4.537 4.340 0.000 0.000 0.227 324 L C 0.459 177.373 176.870 0.073 0.000 1.127 324 L CA 0.116 55.009 54.840 0.089 0.000 0.884 324 L CB 0.397 42.529 42.059 0.121 0.000 1.065 324 L HN 0.053 nan 8.230 nan 0.000 0.457 325 I N 0.520 121.140 120.570 0.083 0.000 2.698 325 I HA 0.270 4.440 4.170 0.000 0.000 0.276 325 I C -2.410 173.724 176.117 0.029 0.000 1.166 325 I CA -1.793 59.531 61.300 0.039 0.000 1.101 325 I CB 1.124 39.144 38.000 0.033 0.000 1.305 325 I HN -0.228 nan 8.210 nan 0.000 0.526 326 P HA 0.010 nan 4.420 nan 0.000 0.263 326 P C 1.103 178.398 177.300 -0.008 0.000 1.175 326 P CA 1.096 64.201 63.100 0.008 0.000 0.761 326 P CB 0.616 32.315 31.700 -0.003 0.000 0.794 327 G N 1.384 110.184 108.800 -0.001 0.000 2.217 327 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 327 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 327 G C 0.364 175.254 174.900 -0.017 0.000 0.990 327 G CA 0.143 45.233 45.100 -0.016 0.000 0.627 327 G HN 0.614 nan 8.290 nan 0.000 0.522 328 T N 1.759 116.311 114.554 -0.003 0.000 2.899 328 T HA 0.564 4.914 4.350 0.000 0.000 0.295 328 T C 0.622 175.360 174.700 0.063 0.000 1.033 328 T CA 0.933 63.030 62.100 -0.005 0.000 1.084 328 T CB 1.511 70.401 68.868 0.036 0.000 0.979 328 T HN 1.142 nan 8.240 nan 0.000 0.532 329 T N -1.398 113.196 114.554 0.066 0.000 2.883 329 T HA 0.731 5.081 4.350 0.000 0.000 0.296 329 T C -0.998 173.820 174.700 0.197 0.000 1.117 329 T CA -0.797 61.376 62.100 0.121 0.000 1.006 329 T CB 1.300 70.216 68.868 0.079 0.000 1.191 329 T HN 0.323 nan 8.240 nan 0.000 0.508 330 V N 0.524 120.565 119.914 0.212 0.000 2.656 330 V HA 0.879 4.999 4.120 0.000 0.000 0.307 330 V C 0.580 176.778 176.094 0.174 0.000 1.051 330 V CA -0.427 62.026 62.300 0.256 0.000 0.893 330 V CB 1.701 33.691 31.823 0.278 0.000 0.999 330 V HN 1.380 nan 8.190 nan 0.000 0.426 331 G N 1.870 110.771 108.800 0.169 0.000 2.605 331 G HA2 0.650 4.610 3.960 0.000 0.000 0.296 331 G HA3 0.650 4.610 3.960 0.000 0.000 0.296 331 G C -1.370 173.603 174.900 0.121 0.000 1.304 331 G CA -0.684 44.492 45.100 0.126 0.000 0.941 331 G HN 0.541 nan 8.290 nan 0.000 0.475 332 V N 1.280 121.251 119.914 0.096 0.000 2.406 332 V HA 0.293 4.413 4.120 0.000 0.000 0.272 332 V C 0.162 176.304 176.094 0.080 0.000 1.043 332 V CA -0.648 61.705 62.300 0.087 0.000 0.915 332 V CB 1.044 32.911 31.823 0.074 0.000 0.988 332 V HN 0.642 nan 8.190 nan 0.000 0.466 333 L N 6.445 127.714 121.223 0.077 0.000 2.367 333 L HA 0.634 4.974 4.340 0.000 0.000 0.275 333 L C 0.370 177.281 176.870 0.068 0.000 1.129 333 L CA 1.192 56.073 54.840 0.069 0.000 0.839 333 L CB 0.804 42.895 42.059 0.054 0.000 1.133 333 L HN 0.993 nan 8.230 nan 0.000 0.453 334 S N 3.619 119.364 115.700 0.076 0.000 2.724 334 S HA 0.354 4.824 4.470 0.000 0.000 0.278 334 S C 0.616 175.297 174.600 0.134 0.000 1.190 334 S CA -0.645 57.609 58.200 0.091 0.000 0.860 334 S CB 0.522 63.769 63.200 0.078 0.000 1.206 334 S HN 0.590 nan 8.310 nan 0.000 0.507 335 M N 1.264 120.968 119.600 0.174 0.000 2.296 335 M HA 0.049 4.529 4.480 0.000 0.000 0.265 335 M C 0.500 176.959 176.300 0.265 0.000 1.064 335 M CA 1.271 56.762 55.300 0.317 0.000 1.109 335 M CB -0.298 32.439 32.600 0.228 0.000 1.396 335 M HN 0.630 nan 8.290 nan 0.000 0.430 336 D N -0.034 120.454 120.400 0.146 0.000 2.177 336 D HA 0.112 4.752 4.640 0.000 0.000 0.247 336 D C 0.261 176.601 176.300 0.066 0.000 1.063 336 D CA 0.056 54.117 54.000 0.102 0.000 0.867 336 D CB 1.367 42.212 40.800 0.075 0.000 1.168 336 D HN 0.098 nan 8.370 nan 0.000 0.445 337 S N 1.285 117.008 115.700 0.040 0.000 2.557 337 S HA 0.038 4.508 4.470 0.000 0.000 0.223 337 S C 1.389 175.999 174.600 0.016 0.000 0.969 337 S CA -0.204 58.004 58.200 0.013 0.000 0.927 337 S CB 0.329 63.513 63.200 -0.027 0.000 0.806 337 S HN 0.296 nan 8.310 nan 0.000 0.489 338 S N 3.091 118.807 115.700 0.027 0.000 2.355 338 S HA -0.100 4.370 4.470 0.000 0.000 0.222 338 S C 1.934 176.553 174.600 0.031 0.000 1.031 338 S CA 1.152 59.366 58.200 0.024 0.000 0.993 338 S CB -0.650 62.566 63.200 0.028 0.000 0.859 338 S HN 0.654 nan 8.310 nan 0.000 0.453 339 N N 1.734 120.458 118.700 0.040 0.000 2.018 339 N HA -0.120 4.620 4.740 0.000 0.000 0.196 339 N C 1.706 177.248 175.510 0.052 0.000 1.043 339 N CA 1.670 54.749 53.050 0.048 0.000 0.856 339 N CB -0.682 37.839 38.487 0.057 0.000 1.042 339 N HN 0.235 nan 8.380 nan 0.000 0.423 340 V N 1.138 121.084 119.914 0.054 0.000 2.295 340 V HA -0.193 3.927 4.120 0.000 0.000 0.246 340 V C 2.479 178.598 176.094 0.041 0.000 1.049 340 V CA 1.015 63.351 62.300 0.060 0.000 1.024 340 V CB -0.499 31.365 31.823 0.067 0.000 0.648 340 V HN 0.203 nan 8.190 nan 0.000 0.447 341 L N -0.254 120.981 121.223 0.020 0.000 2.013 341 L HA -0.209 4.131 4.340 0.000 0.000 0.212 341 L C 2.587 179.468 176.870 0.018 0.000 1.073 341 L CA 1.817 56.659 54.840 0.004 0.000 0.753 341 L CB -1.118 40.934 42.059 -0.012 0.000 0.890 341 L HN 0.319 nan 8.230 nan 0.000 0.432 342 Q N -0.650 119.166 119.800 0.027 0.000 2.135 342 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 342 Q C 2.403 178.431 176.000 0.046 0.000 0.981 342 Q CA 1.431 57.255 55.803 0.035 0.000 0.856 342 Q CB -0.414 28.346 28.738 0.036 0.000 0.902 342 Q HN 0.504 nan 8.270 nan 0.000 0.425 343 L N 0.094 121.348 121.223 0.051 0.000 2.042 343 L HA -0.220 4.120 4.340 0.000 0.000 0.210 343 L C 2.273 179.180 176.870 0.062 0.000 1.076 343 L CA 0.766 55.641 54.840 0.058 0.000 0.749 343 L CB -0.547 41.552 42.059 0.067 0.000 0.893 343 L HN 0.212 nan 8.230 nan 0.000 0.432 344 I N -0.819 119.785 120.570 0.057 0.000 2.202 344 I HA -0.194 3.976 4.170 0.000 0.000 0.242 344 I C 2.625 178.793 176.117 0.085 0.000 1.091 344 I CA 1.177 62.515 61.300 0.064 0.000 1.368 344 I CB -1.080 36.942 38.000 0.035 0.000 1.058 344 I HN 0.040 nan 8.210 nan 0.000 0.410 345 V N 1.517 121.468 119.914 0.062 0.000 2.287 345 V HA -0.298 3.822 4.120 0.000 0.000 0.248 345 V C 2.278 178.452 176.094 0.132 0.000 1.053 345 V CA 2.080 64.433 62.300 0.088 0.000 1.027 345 V CB -0.727 31.124 31.823 0.047 0.000 0.646 345 V HN 0.332 nan 8.190 nan 0.000 0.447 346 D N 0.288 120.742 120.400 0.090 0.000 2.133 346 D HA -0.174 4.466 4.640 0.000 0.000 0.195 346 D C 2.193 178.540 176.300 0.078 0.000 0.997 346 D CA 1.749 55.794 54.000 0.077 0.000 0.840 346 D CB -0.387 40.447 40.800 0.057 0.000 0.947 346 D HN 0.474 nan 8.370 nan 0.000 0.452 347 A N 0.066 122.938 122.820 0.086 0.000 1.877 347 A HA -0.217 4.103 4.320 0.000 0.000 0.216 347 A C 2.225 179.864 177.584 0.092 0.000 1.186 347 A CA 1.301 53.381 52.037 0.072 0.000 0.620 347 A CB -1.148 17.896 19.000 0.074 0.000 0.822 347 A HN 0.324 nan 8.150 nan 0.000 0.443 348 Y N 0.959 121.274 120.300 0.025 0.000 2.224 348 Y HA -0.093 4.457 4.550 0.000 0.000 0.289 348 Y C 2.427 178.364 175.900 0.061 0.000 1.146 348 Y CA 1.353 59.482 58.100 0.048 0.000 1.182 348 Y CB -0.634 37.861 38.460 0.058 0.000 0.983 348 Y HN 0.253 nan 8.280 nan 0.000 0.524 349 G N -0.118 108.770 108.800 0.147 0.000 2.462 349 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 349 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 349 G C 1.628 176.519 174.900 -0.015 0.000 1.121 349 G CA 0.857 46.000 45.100 0.070 0.000 0.758 349 G HN 0.381 nan 8.290 nan 0.000 0.559 350 K N -0.333 120.045 120.400 -0.037 0.000 2.418 350 K HA 0.204 4.524 4.320 0.000 0.000 0.195 350 K C 0.544 177.062 176.600 -0.137 0.000 1.035 350 K CA -0.249 55.999 56.287 -0.065 0.000 1.003 350 K CB 0.193 32.665 32.500 -0.045 0.000 0.793 350 K HN 0.314 nan 8.250 nan 0.000 0.494 351 I N 2.728 123.160 120.570 -0.230 0.000 2.618 351 I HA -0.029 4.141 4.170 0.000 0.000 0.284 351 I C 0.253 176.113 176.117 -0.429 0.000 1.146 351 I CA 0.236 61.293 61.300 -0.405 0.000 1.425 351 I CB 0.308 37.918 38.000 -0.651 0.000 1.383 351 I HN -0.042 nan 8.210 nan 0.000 0.562 352 R N 4.464 124.721 120.500 -0.405 0.000 2.628 352 R HA 0.513 4.853 4.340 0.000 0.000 0.288 352 R C -0.785 175.355 176.300 -0.267 0.000 0.980 352 R CA -0.742 55.203 56.100 -0.259 0.000 0.891 352 R CB 2.119 32.346 30.300 -0.122 0.000 1.188 352 R HN 0.768 nan 8.270 nan 0.000 0.450 353 S N 0.785 116.420 115.700 -0.109 0.000 2.689 353 S HA 0.738 5.208 4.470 0.000 0.000 0.306 353 S C -0.401 174.247 174.600 0.080 0.000 1.104 353 S CA -0.911 57.290 58.200 0.001 0.000 0.973 353 S CB 2.353 65.676 63.200 0.205 0.000 1.121 353 S HN 0.544 nan 8.310 nan 0.000 0.523 354 K N -0.602 119.865 120.400 0.112 0.000 2.350 354 K HA 0.785 5.105 4.320 0.000 0.000 0.241 354 K C -1.691 175.007 176.600 0.163 0.000 0.994 354 K CA -1.070 55.283 56.287 0.110 0.000 0.839 354 K CB 1.856 34.394 32.500 0.063 0.000 1.244 354 K HN 0.383 nan 8.250 nan 0.000 0.443 355 V N 1.435 121.419 119.914 0.116 0.000 2.376 355 V HA 0.284 4.404 4.120 0.000 0.000 0.287 355 V C -1.074 175.037 176.094 0.027 0.000 1.015 355 V CA -0.499 61.831 62.300 0.050 0.000 0.834 355 V CB 0.979 32.854 31.823 0.086 0.000 1.001 355 V HN 0.927 nan 8.190 nan 0.000 0.428 356 E N 5.055 125.215 120.200 -0.068 0.000 2.267 356 E HA 0.483 4.833 4.350 0.000 0.000 0.248 356 E C -1.059 175.407 176.600 -0.224 0.000 0.899 356 E CA -0.587 55.738 56.400 -0.124 0.000 0.764 356 E CB 1.164 30.828 29.700 -0.060 0.000 1.227 356 E HN 0.641 nan 8.360 nan 0.000 0.421 357 L N 4.653 125.636 121.223 -0.400 0.000 2.410 357 L HA 0.220 4.560 4.340 0.000 0.000 0.273 357 L C 0.342 177.026 176.870 -0.310 0.000 1.152 357 L CA 0.266 54.854 54.840 -0.420 0.000 0.855 357 L CB 0.401 42.060 42.059 -0.668 0.000 1.129 357 L HN 0.583 nan 8.230 nan 0.000 0.463 358 E N 2.680 122.777 120.200 -0.171 0.000 2.248 358 E HA 0.601 4.951 4.350 0.000 0.000 0.267 358 E C -1.455 175.141 176.600 -0.008 0.000 0.877 358 E CA -0.945 55.398 56.400 -0.096 0.000 0.759 358 E CB 2.338 32.007 29.700 -0.052 0.000 1.182 358 E HN 0.203 nan 8.360 nan 0.000 0.418 359 V N 2.965 122.902 119.914 0.037 0.000 2.472 359 V HA 0.480 4.600 4.120 0.000 0.000 0.290 359 V C 0.044 176.201 176.094 0.104 0.000 1.037 359 V CA -0.664 61.715 62.300 0.132 0.000 0.908 359 V CB 1.250 33.181 31.823 0.179 0.000 0.985 359 V HN 0.646 nan 8.190 nan 0.000 0.454 360 R N 2.304 122.890 120.500 0.143 0.000 2.750 360 R HA 0.484 4.824 4.340 0.000 0.000 0.281 360 R C -0.769 175.619 176.300 0.147 0.000 0.972 360 R CA -0.794 55.372 56.100 0.110 0.000 0.912 360 R CB 1.522 31.872 30.300 0.084 0.000 1.187 360 R HN 0.790 nan 8.270 nan 0.000 0.464 361 D N 0.525 120.988 120.400 0.105 0.000 2.945 361 D HA -0.179 4.461 4.640 0.000 0.000 0.225 361 D C -0.466 175.917 176.300 0.139 0.000 1.158 361 D CA 0.699 54.766 54.000 0.111 0.000 0.805 361 D CB -1.170 39.699 40.800 0.115 0.000 1.098 361 D HN 0.209 nan 8.370 nan 0.000 0.426 362 L N 0.950 122.223 121.223 0.084 0.000 2.433 362 L HA 0.332 4.672 4.340 0.000 0.000 0.275 362 L C -1.759 175.108 176.870 -0.005 0.000 1.128 362 L CA -0.994 53.833 54.840 -0.022 0.000 0.875 362 L CB 0.244 42.222 42.059 -0.134 0.000 1.171 362 L HN -0.222 nan 8.230 nan 0.000 0.463 363 P HA 0.005 nan 4.420 nan 0.000 0.268 363 P C 0.444 177.744 177.300 0.001 0.000 1.208 363 P CA -0.139 62.984 63.100 0.039 0.000 0.777 363 P CB 0.612 32.371 31.700 0.098 0.000 0.875 364 E N 1.813 122.013 120.200 0.001 0.000 2.108 364 E HA -0.305 4.045 4.350 0.000 0.000 0.203 364 E C 1.255 177.837 176.600 -0.030 0.000 1.022 364 E CA 2.190 58.581 56.400 -0.016 0.000 0.823 364 E CB -0.386 29.304 29.700 -0.017 0.000 0.744 364 E HN 0.479 nan 8.360 nan 0.000 0.456 365 E N -0.228 119.950 120.200 -0.036 0.000 2.072 365 E HA 0.084 4.434 4.350 0.000 0.000 0.190 365 E C 0.227 176.802 176.600 -0.042 0.000 0.982 365 E CA 0.422 56.786 56.400 -0.060 0.000 0.803 365 E CB -0.063 29.562 29.700 -0.123 0.000 0.755 365 E HN 0.263 nan 8.360 nan 0.000 0.453 366 L N 1.658 122.868 121.223 -0.021 0.000 2.367 366 L HA 0.166 4.506 4.340 0.000 0.000 0.275 366 L C -0.021 176.790 176.870 -0.100 0.000 1.129 366 L CA -0.436 54.377 54.840 -0.045 0.000 0.839 366 L CB 0.663 42.678 42.059 -0.072 0.000 1.133 366 L HN 0.064 nan 8.230 nan 0.000 0.453 367 S N 4.300 119.942 115.700 -0.097 0.000 2.526 367 S HA 0.767 5.237 4.470 0.000 0.000 0.293 367 S C -0.808 173.709 174.600 -0.139 0.000 1.092 367 S CA -0.952 57.188 58.200 -0.100 0.000 0.980 367 S CB 1.871 65.034 63.200 -0.061 0.000 1.048 367 S HN 0.440 nan 8.310 nan 0.000 0.483 368 L N 2.244 123.373 121.223 -0.157 0.000 2.322 368 L HA 0.837 5.177 4.340 0.000 0.000 0.269 368 L C -0.142 176.560 176.870 -0.279 0.000 1.012 368 L CA -0.684 53.983 54.840 -0.289 0.000 0.815 368 L CB 2.307 44.139 42.059 -0.378 0.000 1.295 368 L HN 1.017 nan 8.230 nan 0.000 0.438 369 S N 0.230 115.638 115.700 -0.488 0.000 2.536 369 S HA 0.762 5.232 4.470 0.000 0.000 0.271 369 S C -1.203 173.100 174.600 -0.496 0.000 1.134 369 S CA -0.748 57.273 58.200 -0.299 0.000 0.897 369 S CB 1.469 64.594 63.200 -0.124 0.000 1.094 369 S HN 0.276 nan 8.310 nan 0.000 0.473 370 F N 1.079 121.005 119.950 -0.041 0.000 2.546 370 F HA 0.638 5.165 4.527 0.000 0.000 0.320 370 F C 0.054 175.870 175.800 0.027 0.000 1.076 370 F CA -0.884 57.108 58.000 -0.015 0.000 0.928 370 F CB 1.850 40.844 39.000 -0.010 0.000 1.189 370 F HN 0.504 nan 8.300 nan 0.000 0.465 371 N N 1.364 120.204 118.700 0.234 0.000 2.491 371 N HA 0.569 5.309 4.740 0.000 0.000 0.274 371 N C -1.093 174.533 175.510 0.192 0.000 1.023 371 N CA -0.532 52.613 53.050 0.158 0.000 0.902 371 N CB 1.895 40.418 38.487 0.060 0.000 1.267 371 N HN 0.724 nan 8.380 nan 0.000 0.503 372 A N 1.574 124.495 122.820 0.168 0.000 2.320 372 A HA 0.561 4.881 4.320 0.000 0.000 0.287 372 A C -0.084 177.418 177.584 -0.137 0.000 1.181 372 A CA -0.149 51.900 52.037 0.020 0.000 0.831 372 A CB 0.180 19.262 19.000 0.136 0.000 1.102 372 A HN 0.446 nan 8.150 nan 0.000 0.513 373 T N 3.179 117.549 114.554 -0.307 0.000 3.053 373 T HA 0.358 4.708 4.350 0.000 0.000 0.363 373 T C 0.104 174.646 174.700 -0.263 0.000 1.239 373 T CA -0.329 61.642 62.100 -0.216 0.000 1.071 373 T CB -0.238 68.532 68.868 -0.164 0.000 1.089 373 T HN 0.727 nan 8.240 nan 0.000 0.527 374 c N 1.721 120.211 118.600 -0.183 0.000 2.372 374 c HA 0.403 4.973 4.570 0.000 0.000 0.352 374 c C 2.430 176.465 174.090 -0.092 0.000 2.624 374 c CA -0.759 55.481 56.329 -0.149 0.000 1.817 374 c CB -0.361 42.093 42.510 -0.093 0.000 2.051 374 c HN 0.821 nan 8.230 nan 0.000 0.412 375 L N 2.067 123.256 121.223 -0.058 0.000 2.275 375 L HA -0.096 4.244 4.340 0.000 0.000 0.215 375 L C 2.086 178.937 176.870 -0.031 0.000 1.119 375 L CA 1.309 56.127 54.840 -0.036 0.000 0.790 375 L CB -0.841 41.207 42.059 -0.018 0.000 0.919 375 L HN 0.768 nan 8.230 nan 0.000 0.443 376 N N -0.496 118.184 118.700 -0.032 0.000 2.550 376 N HA -0.191 4.549 4.740 0.000 0.000 0.186 376 N C 0.238 175.730 175.510 -0.029 0.000 1.110 376 N CA 0.474 53.509 53.050 -0.026 0.000 0.912 376 N CB -0.673 37.801 38.487 -0.022 0.000 0.968 376 N HN 0.182 nan 8.380 nan 0.000 0.448 377 N N -0.017 118.658 118.700 -0.041 0.000 2.725 377 N HA -0.180 4.560 4.740 0.000 0.000 0.249 377 N C -1.346 174.142 175.510 -0.037 0.000 1.103 377 N CA 0.862 53.886 53.050 -0.042 0.000 0.707 377 N CB -1.740 36.729 38.487 -0.030 0.000 1.043 377 N HN 0.665 nan 8.380 nan 0.000 0.553 378 E N -0.335 119.842 120.200 -0.038 0.000 2.176 378 E HA 0.387 4.737 4.350 0.000 0.000 0.267 378 E C -0.246 176.334 176.600 -0.034 0.000 0.893 378 E CA -0.850 55.532 56.400 -0.029 0.000 0.761 378 E CB 1.938 31.626 29.700 -0.021 0.000 1.133 378 E HN -0.076 nan 8.360 nan 0.000 0.409 379 V N 5.442 125.340 119.914 -0.026 0.000 2.359 379 V HA 0.048 4.168 4.120 0.000 0.000 0.248 379 V C 0.251 176.341 176.094 -0.005 0.000 1.091 379 V CA 0.236 62.523 62.300 -0.021 0.000 1.103 379 V CB -0.848 30.967 31.823 -0.014 0.000 1.176 379 V HN 0.581 nan 8.190 nan 0.000 0.488 380 I N 8.853 129.422 120.570 -0.001 0.000 2.347 380 I HA 0.222 4.392 4.170 0.000 0.000 0.294 380 I C -1.765 174.375 176.117 0.037 0.000 1.090 380 I CA -1.551 59.758 61.300 0.015 0.000 1.314 380 I CB 0.929 38.938 38.000 0.015 0.000 1.423 380 I HN 0.383 nan 8.210 nan 0.000 0.503 381 P HA 0.122 nan 4.420 nan 0.000 0.278 381 P C 0.665 178.000 177.300 0.059 0.000 1.238 381 P CA 0.149 63.276 63.100 0.044 0.000 0.794 381 P CB 1.186 32.901 31.700 0.026 0.000 0.955 382 G N 0.609 109.461 108.800 0.086 0.000 2.179 382 G HA2 -0.228 3.732 3.960 0.000 0.000 0.257 382 G HA3 -0.228 3.732 3.960 0.000 0.000 0.257 382 G C -0.432 174.528 174.900 0.101 0.000 1.010 382 G CA 0.184 45.344 45.100 0.101 0.000 0.736 382 G HN 0.607 nan 8.290 nan 0.000 0.513 383 L N -0.295 120.999 121.223 0.119 0.000 2.362 383 L HA 0.822 5.162 4.340 0.000 0.000 0.271 383 L C 0.563 177.513 176.870 0.134 0.000 1.002 383 L CA -0.694 54.201 54.840 0.091 0.000 0.818 383 L CB 1.475 43.584 42.059 0.083 0.000 1.298 383 L HN 0.231 nan 8.230 nan 0.000 0.420 384 K N 1.513 121.902 120.400 -0.019 0.000 2.826 384 K HA 0.462 4.782 4.320 0.000 0.000 0.206 384 K C -0.924 175.561 176.600 -0.191 0.000 1.116 384 K CA -0.197 55.942 56.287 -0.247 0.000 1.045 384 K CB 0.412 32.387 32.500 -0.875 0.000 0.758 384 K HN 0.488 nan 8.250 nan 0.000 0.465 385 S N -0.409 115.380 115.700 0.148 0.000 2.535 385 S HA 0.551 5.021 4.470 0.000 0.000 0.272 385 S C -0.751 173.967 174.600 0.197 0.000 1.149 385 S CA -0.766 57.525 58.200 0.152 0.000 0.888 385 S CB 1.210 64.414 63.200 0.005 0.000 1.110 385 S HN 0.258 nan 8.310 nan 0.000 0.463 386 c N 3.316 122.031 118.600 0.192 0.000 2.507 386 c HA 0.794 5.364 4.570 0.000 0.000 0.319 386 c C -0.212 173.916 174.090 0.064 0.000 1.208 386 c CA -0.651 55.729 56.329 0.085 0.000 1.619 386 c CB 0.814 43.343 42.510 0.031 0.000 2.230 386 c HN 0.940 nan 8.230 nan 0.000 0.492 387 M N 1.832 121.453 119.600 0.034 0.000 2.464 387 M HA 0.587 5.067 4.480 0.000 0.000 0.308 387 M C 0.425 176.734 176.300 0.014 0.000 1.127 387 M CA 0.040 55.355 55.300 0.025 0.000 0.913 387 M CB 2.013 34.620 32.600 0.011 0.000 1.689 387 M HN 1.008 nan 8.290 nan 0.000 0.445 388 G N 2.156 110.963 108.800 0.012 0.000 2.309 388 G HA2 -0.078 3.882 3.960 0.000 0.000 0.183 388 G HA3 -0.078 3.882 3.960 0.000 0.000 0.183 388 G C -1.292 173.622 174.900 0.023 0.000 1.063 388 G CA -0.776 44.326 45.100 0.003 0.000 0.768 388 G HN 0.471 nan 8.290 nan 0.000 0.490 389 L N 0.267 121.522 121.223 0.054 0.000 2.325 389 L HA 0.690 5.030 4.340 0.000 0.000 0.279 389 L C 0.695 177.653 176.870 0.146 0.000 1.054 389 L CA -0.363 54.533 54.840 0.094 0.000 0.804 389 L CB 1.358 43.495 42.059 0.130 0.000 1.200 389 L HN 0.258 nan 8.230 nan 0.000 0.436 390 K N 2.294 122.775 120.400 0.134 0.000 2.168 390 K HA 0.557 4.877 4.320 0.000 0.000 0.239 390 K C -0.675 175.994 176.600 0.115 0.000 0.999 390 K CA -1.021 55.373 56.287 0.178 0.000 0.900 390 K CB 1.125 33.683 32.500 0.097 0.000 1.111 390 K HN 0.248 nan 8.250 nan 0.000 0.452 391 I N 2.158 122.729 120.570 0.002 0.000 2.664 391 I HA -0.023 4.147 4.170 0.000 0.000 0.284 391 I C 1.285 177.388 176.117 -0.023 0.000 1.154 391 I CA 1.254 62.480 61.300 -0.124 0.000 1.402 391 I CB -0.611 37.266 38.000 -0.205 0.000 1.395 391 I HN 1.091 nan 8.210 nan 0.000 0.545 392 G N 5.367 114.163 108.800 -0.007 0.000 2.316 392 G HA2 -0.169 3.792 3.960 0.000 0.000 0.203 392 G HA3 -0.169 3.792 3.960 0.000 0.000 0.203 392 G C 0.113 175.030 174.900 0.027 0.000 0.999 392 G CA -0.525 44.582 45.100 0.012 0.000 0.649 392 G HN 0.496 nan 8.290 nan 0.000 0.489 393 D N 1.424 121.848 120.400 0.040 0.000 2.362 393 D HA 0.547 5.187 4.640 0.000 0.000 0.242 393 D C 0.093 176.420 176.300 0.046 0.000 1.132 393 D CA 0.906 54.931 54.000 0.041 0.000 0.907 393 D CB 1.213 42.042 40.800 0.050 0.000 1.195 393 D HN 0.133 nan 8.370 nan 0.000 0.429 394 T N 0.542 115.111 114.554 0.025 0.000 2.881 394 T HA 0.443 4.793 4.350 0.000 0.000 0.291 394 T C 0.117 174.803 174.700 -0.024 0.000 0.990 394 T CA -0.799 61.311 62.100 0.017 0.000 0.976 394 T CB 1.251 70.128 68.868 0.015 0.000 0.970 394 T HN 0.219 nan 8.240 nan 0.000 0.438 395 V N 0.421 120.306 119.914 -0.048 0.000 3.193 395 V HA 0.995 5.115 4.120 0.000 0.000 0.320 395 V C -0.051 175.908 176.094 -0.225 0.000 1.112 395 V CA -0.791 61.409 62.300 -0.168 0.000 1.026 395 V CB 1.905 33.589 31.823 -0.232 0.000 1.128 395 V HN 0.805 nan 8.190 nan 0.000 0.452 396 S N 0.154 115.590 115.700 -0.440 0.000 2.536 396 S HA 0.844 5.314 4.470 0.000 0.000 0.271 396 S C -1.526 172.725 174.600 -0.581 0.000 1.134 396 S CA -0.448 57.558 58.200 -0.325 0.000 0.897 396 S CB 1.108 64.221 63.200 -0.146 0.000 1.094 396 S HN 0.634 nan 8.310 nan 0.000 0.473 397 F N 1.450 121.416 119.950 0.026 0.000 2.577 397 F HA 0.648 5.175 4.527 0.000 0.000 0.318 397 F C 0.381 176.189 175.800 0.014 0.000 1.065 397 F CA -0.801 57.224 58.000 0.042 0.000 0.929 397 F CB 2.256 41.312 39.000 0.095 0.000 1.237 397 F HN 0.461 nan 8.300 nan 0.000 0.468 398 S N 2.511 118.311 115.700 0.167 0.000 2.640 398 S HA 0.725 5.196 4.470 0.000 0.000 0.320 398 S C -1.041 173.465 174.600 -0.156 0.000 1.097 398 S CA -0.410 57.779 58.200 -0.017 0.000 1.092 398 S CB -0.120 63.062 63.200 -0.031 0.000 0.988 398 S HN 0.422 nan 8.310 nan 0.000 0.470 399 I N 3.830 124.124 120.570 -0.460 0.000 2.392 399 I HA 0.498 4.668 4.170 0.000 0.000 0.295 399 I C 0.263 175.863 176.117 -0.863 0.000 0.985 399 I CA -0.287 60.554 61.300 -0.765 0.000 1.221 399 I CB 1.583 39.058 38.000 -0.875 0.000 1.366 399 I HN 0.600 nan 8.210 nan 0.000 0.467 400 E N 4.614 124.470 120.200 -0.573 0.000 2.176 400 E HA 0.774 5.124 4.350 0.000 0.000 0.267 400 E C -1.390 175.063 176.600 -0.244 0.000 0.893 400 E CA -0.933 55.265 56.400 -0.337 0.000 0.761 400 E CB 1.469 31.044 29.700 -0.208 0.000 1.133 400 E HN 0.758 nan 8.360 nan 0.000 0.409 401 A N 5.009 127.790 122.820 -0.065 0.000 2.303 401 A HA 0.428 4.748 4.320 0.000 0.000 0.320 401 A C -0.767 176.824 177.584 0.011 0.000 1.192 401 A CA -0.687 51.345 52.037 -0.009 0.000 0.821 401 A CB 0.928 20.023 19.000 0.159 0.000 1.188 401 A HN 0.562 nan 8.150 nan 0.000 0.492 402 K N 2.998 123.386 120.400 -0.020 0.000 2.358 402 K HA 0.512 4.832 4.320 0.000 0.000 0.260 402 K C -1.149 175.460 176.600 0.016 0.000 0.956 402 K CA -0.427 55.862 56.287 0.002 0.000 0.834 402 K CB 1.683 34.170 32.500 -0.021 0.000 1.102 402 K HN 0.536 nan 8.250 nan 0.000 0.431 403 V N 4.640 124.587 119.914 0.056 0.000 2.649 403 V HA 0.275 4.395 4.120 0.000 0.000 0.292 403 V C -0.168 175.907 176.094 -0.032 0.000 1.055 403 V CA -0.457 61.867 62.300 0.041 0.000 1.023 403 V CB 1.137 33.038 31.823 0.130 0.000 0.992 403 V HN 0.800 nan 8.190 nan 0.000 0.480 404 R N 5.090 125.544 120.500 -0.077 0.000 2.296 404 R HA 0.523 4.863 4.340 0.000 0.000 0.327 404 R C 0.658 176.887 176.300 -0.118 0.000 1.137 404 R CA 0.818 56.869 56.100 -0.081 0.000 1.020 404 R CB -0.156 30.100 30.300 -0.073 0.000 1.110 404 R HN 1.286 nan 8.270 nan 0.000 0.499 405 G N 2.476 111.219 108.800 -0.094 0.000 2.547 405 G HA2 -0.343 3.617 3.960 0.000 0.000 0.271 405 G HA3 -0.343 3.617 3.960 0.000 0.000 0.271 405 G C -0.768 174.037 174.900 -0.159 0.000 1.209 405 G CA 0.006 45.045 45.100 -0.102 0.000 0.959 405 G HN 0.738 nan 8.290 nan 0.000 0.563 406 c N 3.280 121.778 118.600 -0.170 0.000 2.335 406 c HA 0.746 5.316 4.570 0.000 0.000 0.318 406 c C -1.914 172.020 174.090 -0.260 0.000 1.150 406 c CA -1.194 55.008 56.329 -0.212 0.000 1.466 406 c CB 0.015 42.461 42.510 -0.106 0.000 2.024 406 c HN 0.724 nan 8.230 nan 0.000 0.429 407 P HA 0.284 nan 4.420 nan 0.000 0.274 407 P C 0.378 177.582 177.300 -0.160 0.000 1.231 407 P CA -0.056 62.842 63.100 -0.337 0.000 0.790 407 P CB 0.644 32.027 31.700 -0.529 0.000 0.951 408 Q N 0.314 120.065 119.800 -0.081 0.000 2.378 408 Q HA -0.096 4.244 4.340 0.000 0.000 0.205 408 Q C 1.480 177.494 176.000 0.022 0.000 0.954 408 Q CA 0.775 56.564 55.803 -0.024 0.000 0.901 408 Q CB 0.131 28.856 28.738 -0.022 0.000 0.981 408 Q HN 0.552 nan 8.270 nan 0.000 0.483 409 E N 0.712 120.938 120.200 0.044 0.000 2.051 409 E HA -0.182 4.168 4.350 0.000 0.000 0.192 409 E C 0.712 177.404 176.600 0.154 0.000 0.991 409 E CA 0.792 57.249 56.400 0.096 0.000 0.799 409 E CB 0.240 30.013 29.700 0.122 0.000 0.748 409 E HN 0.132 nan 8.360 nan 0.000 0.449 410 K N -0.945 119.635 120.400 0.300 0.000 3.376 410 K HA -0.180 4.140 4.320 0.000 0.000 0.326 410 K C -0.041 176.666 176.600 0.178 0.000 0.744 410 K CA 1.518 58.009 56.287 0.340 0.000 1.436 410 K CB -1.033 31.556 32.500 0.148 0.000 1.298 410 K HN 0.278 nan 8.250 nan 0.000 0.463 411 E N 0.944 121.206 120.200 0.103 0.000 2.409 411 E HA 0.326 4.676 4.350 0.000 0.000 0.259 411 E C -0.793 175.816 176.600 0.016 0.000 0.932 411 E CA -0.320 56.064 56.400 -0.026 0.000 0.809 411 E CB 1.741 31.420 29.700 -0.034 0.000 1.341 411 E HN 0.103 nan 8.360 nan 0.000 0.405 412 K N 0.676 121.074 120.400 -0.004 0.000 2.331 412 K HA 0.667 4.987 4.320 0.000 0.000 0.238 412 K C -0.475 176.135 176.600 0.017 0.000 1.058 412 K CA -0.886 55.435 56.287 0.057 0.000 0.871 412 K CB 1.953 34.553 32.500 0.165 0.000 1.292 412 K HN 0.459 nan 8.250 nan 0.000 0.470 413 S N 0.013 115.751 115.700 0.062 0.000 2.579 413 S HA 0.765 5.235 4.470 0.000 0.000 0.272 413 S C -1.048 173.643 174.600 0.151 0.000 1.141 413 S CA -0.990 57.225 58.200 0.025 0.000 0.843 413 S CB 0.880 64.038 63.200 -0.071 0.000 1.122 413 S HN 0.602 nan 8.310 nan 0.000 0.468 414 F N -1.370 118.571 119.950 -0.016 0.000 2.692 414 F HA 0.919 5.446 4.527 0.000 0.000 0.320 414 F C -1.049 174.753 175.800 0.004 0.000 1.123 414 F CA -0.899 57.106 58.000 0.008 0.000 0.961 414 F CB 1.422 40.442 39.000 0.032 0.000 1.383 414 F HN 0.529 nan 8.300 nan 0.000 0.483 415 T N 2.437 117.094 114.554 0.172 0.000 2.890 415 T HA 0.507 4.857 4.350 0.000 0.000 0.295 415 T C -0.630 174.179 174.700 0.181 0.000 0.993 415 T CA -0.324 61.806 62.100 0.049 0.000 0.979 415 T CB 0.998 69.886 68.868 0.032 0.000 0.967 415 T HN 0.547 nan 8.240 nan 0.000 0.441 416 I N 3.638 124.303 120.570 0.159 0.000 2.337 416 I HA 0.409 4.579 4.170 0.000 0.000 0.291 416 I C 0.331 176.488 176.117 0.068 0.000 1.046 416 I CA -0.317 61.094 61.300 0.185 0.000 1.324 416 I CB 0.676 38.841 38.000 0.275 0.000 1.409 416 I HN 0.306 nan 8.210 nan 0.000 0.494 417 K N 8.815 129.232 120.400 0.028 0.000 2.468 417 K HA 0.548 4.868 4.320 0.000 0.000 0.252 417 K C -2.857 173.706 176.600 -0.062 0.000 0.932 417 K CA -1.773 54.512 56.287 -0.003 0.000 0.794 417 K CB 2.673 35.191 32.500 0.031 0.000 1.241 417 K HN 0.107 nan 8.250 nan 0.000 0.428 418 P HA 0.073 nan 4.420 nan 0.000 0.279 418 P C -0.646 176.664 177.300 0.017 0.000 1.239 418 P CA -0.586 62.404 63.100 -0.184 0.000 0.789 418 P CB 0.879 32.224 31.700 -0.592 0.000 0.933 419 V N 2.963 122.895 119.914 0.030 0.000 2.529 419 V HA 0.285 4.405 4.120 0.000 0.000 0.292 419 V C 1.679 177.913 176.094 0.234 0.000 1.028 419 V CA 1.694 64.053 62.300 0.098 0.000 1.074 419 V CB -0.529 31.322 31.823 0.047 0.000 0.958 419 V HN 1.037 nan 8.190 nan 0.000 0.481 420 G N 4.304 113.223 108.800 0.199 0.000 2.159 420 G HA2 -0.253 3.707 3.960 0.000 0.000 0.256 420 G HA3 -0.253 3.707 3.960 0.000 0.000 0.256 420 G C -0.253 174.747 174.900 0.167 0.000 0.977 420 G CA -0.179 45.024 45.100 0.171 0.000 0.652 420 G HN 0.491 nan 8.290 nan 0.000 0.531 421 F N 0.205 120.170 119.950 0.026 0.000 2.469 421 F HA 0.583 5.110 4.527 0.000 0.000 0.332 421 F C 1.405 177.218 175.800 0.021 0.000 1.103 421 F CA -1.025 56.991 58.000 0.027 0.000 0.979 421 F CB 1.714 40.732 39.000 0.030 0.000 1.137 421 F HN -0.114 nan 8.300 nan 0.000 0.463 422 K N 0.274 120.758 120.400 0.141 0.000 2.228 422 K HA -0.026 4.294 4.320 0.000 0.000 0.202 422 K C -0.300 176.370 176.600 0.116 0.000 1.051 422 K CA 0.660 57.005 56.287 0.097 0.000 0.960 422 K CB -0.102 32.425 32.500 0.045 0.000 0.743 422 K HN 0.604 nan 8.250 nan 0.000 0.458 423 D N 0.811 121.316 120.400 0.175 0.000 2.362 423 D HA 0.116 4.756 4.640 0.000 0.000 0.242 423 D C 0.062 176.426 176.300 0.107 0.000 1.132 423 D CA 0.217 54.302 54.000 0.142 0.000 0.907 423 D CB 1.053 41.966 40.800 0.189 0.000 1.195 423 D HN 0.094 nan 8.370 nan 0.000 0.429 424 S N 0.358 116.092 115.700 0.057 0.000 2.643 424 S HA 0.572 5.042 4.470 0.000 0.000 0.270 424 S C -1.868 172.735 174.600 0.004 0.000 1.166 424 S CA -1.105 57.112 58.200 0.028 0.000 0.815 424 S CB 0.858 64.073 63.200 0.025 0.000 1.139 424 S HN 0.324 nan 8.310 nan 0.000 0.472 425 L N 1.337 122.554 121.223 -0.010 0.000 2.316 425 L HA 0.650 4.990 4.340 0.000 0.000 0.280 425 L C -1.290 175.499 176.870 -0.134 0.000 1.006 425 L CA -0.759 54.050 54.840 -0.053 0.000 0.836 425 L CB 0.693 42.746 42.059 -0.010 0.000 1.221 425 L HN 0.777 nan 8.230 nan 0.000 0.418 426 I N 6.117 126.585 120.570 -0.169 0.000 2.322 426 I HA 0.255 4.425 4.170 0.000 0.000 0.292 426 I C -0.514 175.369 176.117 -0.389 0.000 1.060 426 I CA -0.557 60.592 61.300 -0.250 0.000 1.309 426 I CB 1.157 39.056 38.000 -0.167 0.000 1.415 426 I HN 0.289 nan 8.210 nan 0.000 0.492 427 V N 6.962 126.468 119.914 -0.679 0.000 2.350 427 V HA 0.231 4.351 4.120 0.000 0.000 0.276 427 V C 0.044 175.768 176.094 -0.616 0.000 1.028 427 V CA -0.714 61.109 62.300 -0.796 0.000 0.860 427 V CB 1.050 32.128 31.823 -1.243 0.000 0.990 427 V HN 0.675 nan 8.190 nan 0.000 0.453 428 Q N 3.399 122.974 119.800 -0.375 0.000 2.274 428 Q HA 0.554 4.894 4.340 0.000 0.000 0.256 428 Q C -0.914 174.949 176.000 -0.228 0.000 0.927 428 Q CA -0.451 55.202 55.803 -0.249 0.000 0.939 428 Q CB 2.224 30.847 28.738 -0.193 0.000 1.201 428 Q HN 0.599 nan 8.270 nan 0.000 0.426 429 V N 2.941 122.729 119.914 -0.210 0.000 2.384 429 V HA 0.318 4.438 4.120 0.000 0.000 0.287 429 V C -0.081 175.698 176.094 -0.525 0.000 1.020 429 V CA -0.522 61.583 62.300 -0.325 0.000 0.850 429 V CB 1.745 33.398 31.823 -0.284 0.000 0.987 429 V HN 0.762 nan 8.190 nan 0.000 0.436 430 T N 5.554 119.819 114.554 -0.481 0.000 2.859 430 T HA 0.639 4.989 4.350 0.000 0.000 0.281 430 T C -0.608 173.778 174.700 -0.522 0.000 1.005 430 T CA -0.062 61.778 62.100 -0.433 0.000 1.025 430 T CB 0.759 69.507 68.868 -0.200 0.000 0.977 430 T HN 0.332 nan 8.240 nan 0.000 0.458 431 F N 1.891 121.835 119.950 -0.010 0.000 2.388 431 F HA 0.328 4.855 4.527 0.000 0.000 0.358 431 F C 0.521 176.306 175.800 -0.024 0.000 1.122 431 F CA -1.075 56.916 58.000 -0.015 0.000 1.056 431 F CB 1.041 40.034 39.000 -0.012 0.000 1.155 431 F HN 0.438 nan 8.300 nan 0.000 0.461 432 D N 3.048 123.525 120.400 0.129 0.000 2.479 432 D HA 0.285 4.925 4.640 0.000 0.000 0.218 432 D C -0.024 176.297 176.300 0.036 0.000 1.131 432 D CA -0.141 53.888 54.000 0.049 0.000 0.916 432 D CB 0.493 41.297 40.800 0.006 0.000 1.022 432 D HN 0.559 nan 8.370 nan 0.000 0.515 433 c N 2.458 121.074 118.600 0.028 0.000 2.935 433 c HA 0.255 4.825 4.570 0.000 0.000 0.308 433 c C 0.452 174.522 174.090 -0.033 0.000 1.263 433 c CA -0.308 56.020 56.329 -0.002 0.000 1.738 433 c CB -0.490 42.020 42.510 -0.001 0.000 2.237 433 c HN 0.545 nan 8.230 nan 0.000 0.600 434 D N -0.256 120.124 120.400 -0.034 0.000 2.432 434 D HA 0.417 5.057 4.640 0.000 0.000 0.258 434 D C -0.305 175.958 176.300 -0.062 0.000 1.146 434 D CA -0.131 53.834 54.000 -0.058 0.000 1.015 434 D CB 0.552 41.324 40.800 -0.048 0.000 1.107 434 D HN 0.219 nan 8.370 nan 0.000 0.529 435 c N -0.021 118.529 118.600 -0.083 0.000 2.454 435 c HA 0.660 5.230 4.570 0.000 0.000 0.336 435 c C 1.805 175.867 174.090 -0.046 0.000 1.189 435 c CA -0.588 55.701 56.329 -0.068 0.000 1.877 435 c CB 1.011 43.453 42.510 -0.113 0.000 2.348 435 c HN 0.745 nan 8.230 nan 0.000 0.508 436 A N 0.627 123.436 122.820 -0.019 0.000 1.978 436 A HA -0.180 4.140 4.320 0.000 0.000 0.220 436 A C 1.957 179.534 177.584 -0.011 0.000 1.170 436 A CA 2.325 54.357 52.037 -0.009 0.000 0.636 436 A CB -0.930 18.074 19.000 0.008 0.000 0.810 436 A HN 1.176 nan 8.150 nan 0.000 0.448 437 c N -1.339 117.253 118.600 -0.012 0.000 2.472 437 c HA 0.028 4.598 4.570 0.000 0.000 0.278 437 c C 2.290 176.354 174.090 -0.044 0.000 1.447 437 c CA 0.606 56.926 56.329 -0.015 0.000 1.773 437 c CB -1.655 40.858 42.510 0.006 0.000 1.793 437 c HN 0.636 nan 8.230 nan 0.000 0.544 438 Q N 1.529 121.291 119.800 -0.064 0.000 2.224 438 Q HA -0.034 4.306 4.340 0.000 0.000 0.203 438 Q C 2.642 178.616 176.000 -0.042 0.000 0.970 438 Q CA 1.553 57.312 55.803 -0.072 0.000 0.865 438 Q CB -0.267 28.419 28.738 -0.087 0.000 0.922 438 Q HN 0.859 nan 8.270 nan 0.000 0.445 439 A N 1.049 123.852 122.820 -0.028 0.000 1.902 439 A HA -0.177 4.143 4.320 0.000 0.000 0.217 439 A C 1.133 178.712 177.584 -0.007 0.000 1.181 439 A CA 0.983 53.010 52.037 -0.015 0.000 0.623 439 A CB -0.209 18.785 19.000 -0.010 0.000 0.818 439 A HN 0.222 nan 8.150 nan 0.000 0.443 440 Q N 0.091 119.888 119.800 -0.005 0.000 2.815 440 Q HA 0.545 4.885 4.340 0.000 0.000 0.235 440 Q C 0.996 177.000 176.000 0.007 0.000 1.354 440 Q CA 0.411 56.218 55.803 0.006 0.000 0.953 440 Q CB 0.250 28.996 28.738 0.013 0.000 1.613 440 Q HN 0.522 nan 8.270 nan 0.000 0.572 441 A N 2.131 124.957 122.820 0.010 0.000 1.874 441 A HA -0.079 4.241 4.320 0.000 0.000 0.214 441 A C 0.237 177.852 177.584 0.052 0.000 1.189 441 A CA 0.382 52.427 52.037 0.014 0.000 0.615 441 A CB 0.041 19.047 19.000 0.010 0.000 0.830 441 A HN 0.705 nan 8.150 nan 0.000 0.443 442 E N -1.443 118.792 120.200 0.059 0.000 2.613 442 E HA -0.155 4.195 4.350 0.000 0.000 0.161 442 E C -1.944 174.711 176.600 0.091 0.000 1.664 442 E CA 0.190 56.639 56.400 0.080 0.000 0.661 442 E CB -1.283 28.492 29.700 0.125 0.000 1.098 442 E HN 0.381 nan 8.360 nan 0.000 0.364 443 P HA -0.213 nan 4.420 nan 0.000 0.218 443 P C 0.290 177.634 177.300 0.074 0.000 1.154 443 P CA 1.433 64.569 63.100 0.059 0.000 0.872 443 P CB 0.160 31.884 31.700 0.042 0.000 0.790 444 N N -1.246 117.502 118.700 0.079 0.000 2.492 444 N HA 0.023 4.763 4.740 0.000 0.000 0.260 444 N C 1.397 176.976 175.510 0.115 0.000 1.215 444 N CA 0.326 53.429 53.050 0.088 0.000 0.923 444 N CB 0.225 38.772 38.487 0.099 0.000 1.092 444 N HN 0.085 nan 8.380 nan 0.000 0.448 445 S N 1.767 117.526 115.700 0.098 0.000 2.338 445 S HA -0.184 4.286 4.470 0.000 0.000 0.218 445 S C 0.985 175.633 174.600 0.080 0.000 1.032 445 S CA 1.652 59.912 58.200 0.100 0.000 0.999 445 S CB -0.434 62.805 63.200 0.065 0.000 0.905 445 S HN 0.855 nan 8.310 nan 0.000 0.439 446 H N 0.797 119.826 119.070 -0.070 0.000 4.905 446 H HA -0.245 4.311 4.556 0.000 0.000 0.065 446 H C 1.697 176.939 175.328 -0.145 0.000 0.584 446 H CA 2.287 58.264 56.048 -0.118 0.000 0.984 446 H CB -1.254 28.405 29.762 -0.172 0.000 0.446 446 H HN 0.423 nan 8.280 nan 0.000 0.786 447 R N -0.548 119.901 120.500 -0.086 0.000 2.140 447 R HA 0.160 4.500 4.340 0.000 0.000 0.213 447 R C 2.307 178.582 176.300 -0.042 0.000 1.059 447 R CA 1.184 57.217 56.100 -0.111 0.000 1.000 447 R CB 0.128 30.294 30.300 -0.223 0.000 0.910 447 R HN 0.449 nan 8.270 nan 0.000 0.455 448 c N 0.250 118.848 118.600 -0.003 0.000 2.587 448 c HA 0.144 4.714 4.570 0.000 0.000 0.282 448 c C 0.633 174.724 174.090 0.002 0.000 1.277 448 c CA -0.369 55.975 56.329 0.025 0.000 1.702 448 c CB -0.681 41.865 42.510 0.061 0.000 2.113 448 c HN 0.529 nan 8.230 nan 0.000 0.490 449 N N 1.752 120.450 118.700 -0.004 0.000 2.708 449 N HA -0.139 4.601 4.740 0.000 0.000 0.249 449 N C -0.534 174.972 175.510 -0.007 0.000 1.097 449 N CA 0.983 54.023 53.050 -0.018 0.000 0.710 449 N CB -1.664 36.794 38.487 -0.048 0.000 1.032 449 N HN 0.665 nan 8.380 nan 0.000 0.551 450 N N -0.327 118.377 118.700 0.007 0.000 2.365 450 N HA 0.306 5.046 4.740 0.000 0.000 0.257 450 N C 0.977 176.495 175.510 0.013 0.000 1.287 450 N CA 0.601 53.656 53.050 0.008 0.000 0.882 450 N CB 0.581 39.075 38.487 0.012 0.000 1.250 450 N HN 0.431 nan 8.380 nan 0.000 0.507 451 G N 1.108 109.917 108.800 0.015 0.000 2.198 451 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 451 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 451 G C 0.837 175.753 174.900 0.026 0.000 1.042 451 G CA 0.391 45.502 45.100 0.018 0.000 0.791 451 G HN 0.310 nan 8.290 nan 0.000 0.502 452 N N 0.602 119.323 118.700 0.035 0.000 2.173 452 N HA 0.387 5.127 4.740 0.000 0.000 0.184 452 N C 1.465 177.005 175.510 0.050 0.000 1.025 452 N CA 2.035 55.112 53.050 0.045 0.000 0.852 452 N CB -0.196 38.327 38.487 0.060 0.000 0.998 452 N HN 1.824 nan 8.380 nan 0.000 0.427 453 G N 0.673 109.508 108.800 0.059 0.000 3.019 453 G HA2 0.141 4.101 3.960 0.000 0.000 0.686 453 G HA3 0.141 4.101 3.960 0.000 0.000 0.686 453 G C -0.241 174.709 174.900 0.083 0.000 1.056 453 G CA 0.099 45.236 45.100 0.061 0.000 0.774 453 G HN 1.055 nan 8.290 nan 0.000 0.583 454 T N -1.711 112.903 114.554 0.100 0.000 0.541 454 T HA 0.213 4.563 4.350 0.000 0.000 0.774 454 T C -0.489 174.341 174.700 0.218 0.000 0.992 454 T CA 1.072 63.245 62.100 0.122 0.000 4.077 454 T CB -0.685 68.223 68.868 0.066 0.000 2.303 454 T HN 2.306 nan 8.240 nan 0.000 0.398 455 F N 2.455 122.422 119.950 0.028 0.000 3.164 455 F HA 0.507 5.034 4.527 0.000 0.000 0.375 455 F C -0.580 175.239 175.800 0.031 0.000 1.257 455 F CA -0.210 57.812 58.000 0.037 0.000 1.171 455 F CB 1.163 40.190 39.000 0.045 0.000 1.588 455 F HN 0.986 nan 8.300 nan 0.000 0.604 456 E N 3.135 123.113 120.200 -0.370 0.000 2.222 456 E HA 0.519 4.869 4.350 0.000 0.000 0.267 456 E C 0.004 176.392 176.600 -0.354 0.000 0.884 456 E CA -1.005 55.217 56.400 -0.297 0.000 0.764 456 E CB 1.396 31.003 29.700 -0.155 0.000 1.169 456 E HN 0.696 nan 8.360 nan 0.000 0.413 457 c N 2.809 121.272 118.600 -0.229 0.000 4.274 457 c HA -0.060 4.510 4.570 0.000 0.000 0.297 457 c C 1.232 175.331 174.090 0.015 0.000 1.446 457 c CA 0.545 56.867 56.329 -0.012 0.000 2.016 457 c CB -2.582 39.988 42.510 0.100 0.000 1.273 457 c HN 1.534 nan 8.230 nan 0.000 0.782 458 G N -1.636 106.928 108.800 -0.394 0.000 2.401 458 G HA2 0.202 4.162 3.960 0.000 0.000 0.283 458 G HA3 0.202 4.162 3.960 0.000 0.000 0.283 458 G C -0.494 174.328 174.900 -0.129 0.000 1.117 458 G CA 0.437 45.377 45.100 -0.267 0.000 1.051 458 G HN 2.198 nan 8.290 nan 0.000 0.510 459 V N -0.421 119.264 119.914 -0.382 0.000 3.108 459 V HA 0.464 4.584 4.120 0.000 0.000 0.287 459 V C 1.145 177.294 176.094 0.092 0.000 1.436 459 V CA 0.062 62.369 62.300 0.012 0.000 1.001 459 V CB 1.139 33.018 31.823 0.094 0.000 1.141 459 V HN 0.608 nan 8.190 nan 0.000 0.443 460 c N 3.989 122.720 118.600 0.217 0.000 2.541 460 c HA 0.273 4.843 4.570 0.000 0.000 0.282 460 c C 1.329 175.489 174.090 0.117 0.000 1.263 460 c CA 0.380 56.840 56.329 0.219 0.000 1.709 460 c CB -0.662 41.950 42.510 0.169 0.000 2.097 460 c HN 0.777 nan 8.230 nan 0.000 0.480 461 R N 0.000 120.548 120.500 0.079 0.000 2.786 461 R HA 0.000 4.340 4.340 0.000 0.000 0.208 461 R CA 0.000 56.125 56.100 0.042 0.000 0.921 461 R CB 0.000 30.325 30.300 0.042 0.000 0.687 461 R HN 0.000 nan 8.270 nan 0.000 0.535