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 2z0l_1_F DATA FIRST_RESID 2 DATA SEQUENCE ETTQTLRFKT KALAVLSKCY DHAQTHLKGG VLQVNLLSVN YGGPRLAAVA DATA SEQUENCE NAGTAGLISF EVSPDAVAEW QNHQSPEEAP AAVSFRNLAY GRTCVLGKEL DATA SEQUENCE FGSAVEQASL QFYKRPQGGS RPEFVKLTXE YDDKVSKSHH TCALXPYXPP DATA SEQUENCE ASDRLRNEQX IGQVLLXPKT ASSLQKWARQ QGSGGVKVTL NPDLYVTTYT DATA SEQUENCE SGEACLTLDY KPLSVGPYEA FTGPVAKAQD VGAVEAHVVC SVAADSLAAA DATA SEQUENCE LSLCRIPAVS VPILRFYRSG IIAVVAGLLT SAGDLPLDLS VILFNHAS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.811 176.600 0.351 0.000 1.382 2 E CA 0.000 56.523 56.400 0.204 0.000 0.976 2 E CB 0.000 29.790 29.700 0.149 0.000 0.812 3 T N 1.679 116.431 114.554 0.329 0.000 2.728 3 T HA 0.162 4.512 4.350 0.000 0.000 0.296 3 T C 1.310 176.107 174.700 0.162 0.000 0.940 3 T CA 0.064 62.316 62.100 0.255 0.000 1.013 3 T CB 0.799 69.800 68.868 0.222 0.000 0.912 3 T HN 0.626 nan 8.240 nan 0.000 0.484 4 T N 0.963 115.553 114.554 0.060 0.000 2.939 4 T HA 0.071 4.421 4.350 0.000 0.000 0.254 4 T C 0.537 175.111 174.700 -0.210 0.000 1.041 4 T CA 0.201 62.308 62.100 0.013 0.000 1.142 4 T CB 0.182 69.091 68.868 0.068 0.000 0.874 4 T HN 0.626 nan 8.240 nan 0.000 0.452 5 Q N -0.045 119.604 119.800 -0.252 0.000 2.482 5 Q HA 0.563 4.903 4.340 0.000 0.000 0.286 5 Q C -1.812 173.956 176.000 -0.387 0.000 1.007 5 Q CA -0.739 54.740 55.803 -0.541 0.000 0.801 5 Q CB 1.638 30.031 28.738 -0.576 0.000 1.455 5 Q HN 0.074 nan 8.270 nan 0.000 0.398 6 T N 1.600 115.794 114.554 -0.599 0.000 2.848 6 T HA 0.596 4.946 4.350 0.000 0.000 0.285 6 T C -1.343 173.258 174.700 -0.165 0.000 0.995 6 T CA -0.507 61.415 62.100 -0.296 0.000 0.970 6 T CB 0.979 69.685 68.868 -0.270 0.000 0.976 6 T HN 0.459 nan 8.240 nan 0.000 0.441 7 L N 3.829 125.085 121.223 0.057 0.000 2.415 7 L HA 0.580 4.920 4.340 0.000 0.000 0.268 7 L C -0.494 176.301 176.870 -0.125 0.000 0.984 7 L CA -0.419 54.487 54.840 0.111 0.000 0.853 7 L CB 1.071 43.309 42.059 0.298 0.000 1.215 7 L HN 0.504 nan 8.230 nan 0.000 0.419 8 R N 3.996 124.398 120.500 -0.164 0.000 2.387 8 R HA 0.553 4.893 4.340 0.000 0.000 0.314 8 R C -1.207 174.956 176.300 -0.228 0.000 0.958 8 R CA -0.495 55.521 56.100 -0.139 0.000 0.846 8 R CB 0.889 31.164 30.300 -0.041 0.000 1.147 8 R HN 0.456 nan 8.270 nan 0.000 0.447 9 F N 2.241 122.216 119.950 0.041 0.000 2.370 9 F HA 0.346 4.873 4.527 0.000 0.000 0.319 9 F C 0.973 176.786 175.800 0.022 0.000 1.129 9 F CA -0.290 57.731 58.000 0.035 0.000 1.109 9 F CB 0.882 39.892 39.000 0.017 0.000 1.262 9 F HN 0.253 nan 8.300 nan 0.000 0.534 10 K N 0.187 120.735 120.400 0.246 0.000 2.219 10 K HA 0.152 4.473 4.320 0.000 0.000 0.258 10 K C -0.183 176.484 176.600 0.111 0.000 1.008 10 K CA -0.340 56.029 56.287 0.138 0.000 0.928 10 K CB 0.313 32.884 32.500 0.118 0.000 0.983 10 K HN 0.531 nan 8.250 nan 0.000 0.484 11 T N 3.971 118.566 114.554 0.070 0.000 2.822 11 T HA -0.045 4.305 4.350 0.000 0.000 0.288 11 T C 0.439 175.163 174.700 0.040 0.000 0.991 11 T CA 0.369 62.496 62.100 0.045 0.000 1.176 11 T CB 0.099 68.987 68.868 0.034 0.000 0.951 11 T HN 0.502 nan 8.240 nan 0.000 0.526 12 K N 0.358 120.772 120.400 0.023 0.000 3.274 12 K HA -0.295 4.025 4.320 0.000 0.000 0.305 12 K C 1.543 178.160 176.600 0.028 0.000 1.225 12 K CA 0.966 57.263 56.287 0.017 0.000 0.904 12 K CB -1.890 30.624 32.500 0.023 0.000 1.227 12 K HN 0.795 nan 8.250 nan 0.000 0.453 13 A N 1.004 123.850 122.820 0.042 0.000 1.837 13 A HA -0.159 4.161 4.320 0.000 0.000 0.216 13 A C 2.242 179.839 177.584 0.022 0.000 1.210 13 A CA 1.998 54.066 52.037 0.051 0.000 0.632 13 A CB -0.617 18.447 19.000 0.108 0.000 0.843 13 A HN 0.284 nan 8.150 nan 0.000 0.448 14 L N -0.728 120.462 121.223 -0.055 0.000 2.127 14 L HA -0.213 4.127 4.340 0.000 0.000 0.211 14 L C 3.036 179.968 176.870 0.105 0.000 1.089 14 L CA 0.962 55.791 54.840 -0.018 0.000 0.757 14 L CB -0.825 41.045 42.059 -0.314 0.000 0.899 14 L HN 0.493 nan 8.230 nan 0.000 0.434 15 A N 0.281 123.119 122.820 0.031 0.000 1.958 15 A HA -0.183 4.137 4.320 0.000 0.000 0.221 15 A C 2.225 179.863 177.584 0.090 0.000 1.178 15 A CA 2.098 54.167 52.037 0.053 0.000 0.642 15 A CB -0.928 18.085 19.000 0.021 0.000 0.816 15 A HN 0.274 nan 8.150 nan 0.000 0.453 16 V N -0.387 119.575 119.914 0.080 0.000 3.078 16 V HA -0.137 3.983 4.120 0.000 0.000 0.265 16 V C 1.937 178.087 176.094 0.093 0.000 1.122 16 V CA 1.430 63.774 62.300 0.073 0.000 1.141 16 V CB -0.804 31.051 31.823 0.053 0.000 0.735 16 V HN 0.558 nan 8.190 nan 0.000 0.498 17 L N 0.388 121.700 121.223 0.148 0.000 2.585 17 L HA 0.048 4.388 4.340 0.000 0.000 0.226 17 L C 2.580 179.573 176.870 0.206 0.000 1.113 17 L CA 0.709 55.649 54.840 0.166 0.000 0.876 17 L CB -0.392 41.779 42.059 0.186 0.000 1.072 17 L HN 0.466 nan 8.230 nan 0.000 0.468 18 S N 0.600 116.425 115.700 0.208 0.000 2.399 18 S HA -0.321 4.149 4.470 0.000 0.000 0.235 18 S C 1.913 176.618 174.600 0.174 0.000 1.063 18 S CA 1.565 59.885 58.200 0.200 0.000 1.070 18 S CB -0.336 62.950 63.200 0.144 0.000 0.904 18 S HN 0.444 nan 8.310 nan 0.000 0.456 19 K N 0.058 120.537 120.400 0.131 0.000 2.155 19 K HA 0.074 4.394 4.320 0.000 0.000 0.203 19 K C 2.419 179.092 176.600 0.123 0.000 1.052 19 K CA 1.131 57.483 56.287 0.109 0.000 0.948 19 K CB -0.429 32.114 32.500 0.071 0.000 0.728 19 K HN 0.502 nan 8.250 nan 0.000 0.448 20 C N -0.018 119.368 119.300 0.143 0.000 2.453 20 C HA -0.116 4.344 4.460 0.000 0.000 0.277 20 C C 2.445 177.529 174.990 0.156 0.000 1.262 20 C CA 0.270 59.402 59.018 0.190 0.000 1.718 20 C CB -0.798 27.086 27.740 0.239 0.000 2.031 20 C HN 0.467 nan 8.230 nan 0.000 0.480 21 Y N 2.357 122.617 120.300 -0.068 0.000 2.097 21 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 21 Y C 2.240 178.006 175.900 -0.224 0.000 1.152 21 Y CA 2.143 59.955 58.100 -0.480 0.000 1.136 21 Y CB -0.508 37.689 38.460 -0.438 0.000 0.975 21 Y HN 0.326 nan 8.280 nan 0.000 0.498 22 D N -1.107 119.363 120.400 0.116 0.000 2.172 22 D HA -0.269 4.371 4.640 0.000 0.000 0.196 22 D C 1.930 178.214 176.300 -0.026 0.000 0.999 22 D CA 2.032 56.076 54.000 0.073 0.000 0.856 22 D CB -0.551 40.315 40.800 0.109 0.000 0.934 22 D HN 0.554 nan 8.370 nan 0.000 0.453 23 H N 0.428 119.445 119.070 -0.088 0.000 2.326 23 H HA 0.035 4.591 4.556 0.000 0.000 0.301 23 H C 1.847 177.098 175.328 -0.129 0.000 1.081 23 H CA 2.159 58.161 56.048 -0.077 0.000 1.334 23 H CB -0.059 29.682 29.762 -0.034 0.000 1.385 23 H HN 0.076 nan 8.280 nan 0.000 0.504 24 A N 0.142 122.817 122.820 -0.242 0.000 2.021 24 A HA -0.094 4.226 4.320 0.000 0.000 0.216 24 A C 2.178 179.504 177.584 -0.430 0.000 1.163 24 A CA 1.034 52.873 52.037 -0.330 0.000 0.676 24 A CB -0.633 18.129 19.000 -0.397 0.000 0.818 24 A HN 0.687 nan 8.150 nan 0.000 0.453 25 Q N -0.489 118.960 119.800 -0.586 0.000 2.191 25 Q HA -0.368 3.972 4.340 0.000 0.000 0.220 25 Q C 1.935 177.770 176.000 -0.274 0.000 1.076 25 Q CA 3.430 58.950 55.803 -0.472 0.000 0.945 25 Q CB -0.951 27.675 28.738 -0.187 0.000 1.081 25 Q HN 0.537 nan 8.270 nan 0.000 0.460 26 T N 0.358 114.777 114.554 -0.226 0.000 2.570 26 T HA -0.240 4.110 4.350 0.000 0.000 0.266 26 T C 1.528 176.087 174.700 -0.235 0.000 1.071 26 T CA 1.592 63.555 62.100 -0.227 0.000 1.172 26 T CB -0.668 68.022 68.868 -0.297 0.000 0.864 26 T HN 0.432 nan 8.240 nan 0.000 0.421 27 H N 0.892 119.858 119.070 -0.173 0.000 2.353 27 H HA -0.031 4.525 4.556 0.000 0.000 0.298 27 H C 2.350 177.595 175.328 -0.137 0.000 1.103 27 H CA 1.287 57.250 56.048 -0.142 0.000 1.293 27 H CB -0.541 29.133 29.762 -0.146 0.000 1.372 27 H HN 0.310 nan 8.280 nan 0.000 0.501 28 L N 0.630 121.800 121.223 -0.088 0.000 2.291 28 L HA -0.126 4.214 4.340 0.000 0.000 0.214 28 L C 2.651 179.501 176.870 -0.033 0.000 1.120 28 L CA 0.678 55.454 54.840 -0.107 0.000 0.799 28 L CB -0.303 41.574 42.059 -0.304 0.000 0.925 28 L HN 0.174 nan 8.230 nan 0.000 0.446 29 K N 1.027 121.405 120.400 -0.037 0.000 2.059 29 K HA -0.206 4.114 4.320 0.000 0.000 0.212 29 K C 1.665 178.272 176.600 0.013 0.000 1.050 29 K CA 1.807 58.099 56.287 0.008 0.000 0.927 29 K CB -0.353 32.138 32.500 -0.015 0.000 0.714 29 K HN 0.345 nan 8.250 nan 0.000 0.447 30 G N -0.423 108.377 108.800 -0.001 0.000 3.262 30 G HA2 0.204 4.164 3.960 0.000 0.000 0.228 30 G HA3 0.204 4.164 3.960 0.000 0.000 0.228 30 G C 0.381 175.289 174.900 0.014 0.000 1.197 30 G CA 0.126 45.231 45.100 0.008 0.000 0.819 30 G HN 0.460 nan 8.290 nan 0.000 0.531 31 G N -0.648 108.160 108.800 0.013 0.000 2.773 31 G HA2 0.514 4.474 3.960 0.000 0.000 0.186 31 G HA3 0.514 4.474 3.960 0.000 0.000 0.186 31 G C -0.949 173.947 174.900 -0.007 0.000 1.411 31 G CA -0.305 44.800 45.100 0.008 0.000 1.054 31 G HN 0.191 nan 8.290 nan 0.000 0.579 32 V N -0.183 119.713 119.914 -0.029 0.000 2.962 32 V HA 0.493 4.613 4.120 0.000 0.000 0.313 32 V C -0.592 175.409 176.094 -0.156 0.000 1.099 32 V CA -0.569 61.675 62.300 -0.093 0.000 0.971 32 V CB 1.993 33.770 31.823 -0.077 0.000 1.028 32 V HN 0.476 nan 8.190 nan 0.000 0.430 33 L N 4.193 125.182 121.223 -0.389 0.000 2.322 33 L HA 0.702 5.042 4.340 0.000 0.000 0.281 33 L C -0.355 176.178 176.870 -0.563 0.000 1.014 33 L CA -0.218 54.340 54.840 -0.470 0.000 0.815 33 L CB 1.648 43.261 42.059 -0.744 0.000 1.247 33 L HN 0.858 nan 8.230 nan 0.000 0.421 34 Q N 2.496 122.180 119.800 -0.193 0.000 2.418 34 Q HA 0.662 5.002 4.340 0.000 0.000 0.282 34 Q C -1.915 174.108 176.000 0.039 0.000 1.044 34 Q CA -0.948 54.812 55.803 -0.071 0.000 0.813 34 Q CB 2.670 31.369 28.738 -0.065 0.000 1.428 34 Q HN 0.298 nan 8.270 nan 0.000 0.402 35 V N 2.587 122.526 119.914 0.043 0.000 2.370 35 V HA 0.302 4.422 4.120 0.000 0.000 0.283 35 V C -0.401 175.635 176.094 -0.096 0.000 1.023 35 V CA -0.831 61.462 62.300 -0.011 0.000 0.857 35 V CB 1.389 33.186 31.823 -0.044 0.000 0.985 35 V HN 0.798 nan 8.190 nan 0.000 0.443 36 N N 4.605 123.239 118.700 -0.110 0.000 2.406 36 N HA 0.276 5.016 4.740 0.000 0.000 0.251 36 N C 0.632 176.000 175.510 -0.236 0.000 1.069 36 N CA -0.104 52.874 53.050 -0.121 0.000 0.947 36 N CB 1.296 39.735 38.487 -0.080 0.000 1.111 36 N HN 0.651 nan 8.380 nan 0.000 0.497 37 L N 3.368 124.479 121.223 -0.186 0.000 2.249 37 L HA 0.028 4.368 4.340 0.000 0.000 0.207 37 L C 2.009 178.758 176.870 -0.201 0.000 1.090 37 L CA 0.343 55.051 54.840 -0.220 0.000 0.802 37 L CB -0.082 41.946 42.059 -0.051 0.000 0.947 37 L HN 0.509 nan 8.230 nan 0.000 0.453 38 L N 0.311 121.453 121.223 -0.135 0.000 2.127 38 L HA -0.196 4.144 4.340 0.000 0.000 0.211 38 L C 2.714 179.379 176.870 -0.342 0.000 1.089 38 L CA 1.592 56.366 54.840 -0.111 0.000 0.757 38 L CB -0.588 41.485 42.059 0.023 0.000 0.899 38 L HN 0.397 nan 8.230 nan 0.000 0.434 39 S N -1.215 114.152 115.700 -0.554 0.000 2.537 39 S HA -0.086 4.384 4.470 0.000 0.000 0.240 39 S C 1.800 175.923 174.600 -0.795 0.000 0.981 39 S CA 0.533 58.027 58.200 -1.177 0.000 0.948 39 S CB -0.570 62.209 63.200 -0.702 0.000 0.759 39 S HN 0.197 nan 8.310 nan 0.000 0.531 40 V N 2.753 122.367 119.914 -0.499 0.000 2.568 40 V HA -0.195 3.925 4.120 0.000 0.000 0.253 40 V C 2.423 178.370 176.094 -0.245 0.000 1.072 40 V CA 1.677 63.766 62.300 -0.353 0.000 1.084 40 V CB -0.880 30.801 31.823 -0.237 0.000 0.676 40 V HN 0.591 nan 8.190 nan 0.000 0.469 41 N N 0.678 119.223 118.700 -0.259 0.000 2.085 41 N HA -0.109 4.631 4.740 0.000 0.000 0.191 41 N C 1.330 176.802 175.510 -0.064 0.000 1.058 41 N CA 1.661 54.649 53.050 -0.103 0.000 0.849 41 N CB -0.516 37.972 38.487 0.002 0.000 1.038 41 N HN 0.712 nan 8.380 nan 0.000 0.434 42 Y N 0.645 120.934 120.300 -0.018 0.000 3.180 42 Y HA 0.495 5.045 4.550 0.000 0.000 0.386 42 Y C 1.052 176.941 175.900 -0.019 0.000 1.054 42 Y CA -0.268 57.825 58.100 -0.011 0.000 2.020 42 Y CB -0.568 37.889 38.460 -0.004 0.000 2.171 42 Y HN 0.261 nan 8.280 nan 0.000 0.415 43 G N -0.746 108.022 108.800 -0.053 0.000 2.204 43 G HA2 0.273 4.233 3.960 0.000 0.000 0.153 43 G HA3 0.273 4.233 3.960 0.000 0.000 0.153 43 G C -0.170 174.642 174.900 -0.145 0.000 1.295 43 G CA -0.394 44.667 45.100 -0.065 0.000 1.257 43 G HN 0.911 nan 8.290 nan 0.000 0.495 44 G N -0.152 108.539 108.800 -0.181 0.000 3.251 44 G HA2 0.803 4.763 3.960 0.000 0.000 0.248 44 G HA3 0.803 4.763 3.960 0.000 0.000 0.248 44 G C -3.149 171.518 174.900 -0.388 0.000 1.320 44 G CA -0.813 44.139 45.100 -0.246 0.000 0.982 44 G HN 0.629 nan 8.290 nan 0.000 0.575 45 P HA 0.278 nan 4.420 nan 0.000 0.269 45 P C -0.721 176.375 177.300 -0.339 0.000 1.209 45 P CA 0.062 62.735 63.100 -0.712 0.000 0.776 45 P CB 0.591 31.620 31.700 -1.119 0.000 0.876 46 R N 2.315 122.661 120.500 -0.257 0.000 2.358 46 R HA 0.393 4.733 4.340 0.000 0.000 0.309 46 R C -0.600 175.716 176.300 0.027 0.000 1.026 46 R CA -0.872 55.186 56.100 -0.070 0.000 0.909 46 R CB 0.805 31.070 30.300 -0.059 0.000 1.153 46 R HN 0.497 nan 8.270 nan 0.000 0.515 47 L N 2.691 124.013 121.223 0.164 0.000 2.349 47 L HA 0.648 4.988 4.340 0.000 0.000 0.275 47 L C -0.720 176.285 176.870 0.223 0.000 1.115 47 L CA 0.070 55.059 54.840 0.248 0.000 0.820 47 L CB 0.944 43.273 42.059 0.452 0.000 1.135 47 L HN 0.746 nan 8.230 nan 0.000 0.445 48 A N 4.058 126.993 122.820 0.193 0.000 2.606 48 A HA 0.834 5.154 4.320 0.000 0.000 0.293 48 A C -1.344 176.355 177.584 0.191 0.000 1.082 48 A CA -0.298 51.863 52.037 0.207 0.000 0.685 48 A CB 1.557 20.629 19.000 0.121 0.000 1.284 48 A HN 0.886 nan 8.150 nan 0.000 0.408 49 A N 0.977 123.952 122.820 0.258 0.000 2.256 49 A HA 0.631 4.951 4.320 0.000 0.000 0.317 49 A C -0.629 177.021 177.584 0.110 0.000 1.318 49 A CA -0.379 51.765 52.037 0.178 0.000 0.894 49 A CB 0.241 19.380 19.000 0.232 0.000 1.165 49 A HN 1.256 nan 8.150 nan 0.000 0.525 50 V N 1.711 121.654 119.914 0.048 0.000 2.483 50 V HA 0.849 4.969 4.120 0.000 0.000 0.295 50 V C 0.500 176.606 176.094 0.021 0.000 1.035 50 V CA 0.304 62.625 62.300 0.034 0.000 0.896 50 V CB 1.078 32.915 31.823 0.022 0.000 0.986 50 V HN 1.338 nan 8.190 nan 0.000 0.447 51 A N 3.965 126.799 122.820 0.022 0.000 2.581 51 A HA 0.697 5.017 4.320 0.000 0.000 0.290 51 A C -1.091 176.511 177.584 0.031 0.000 1.119 51 A CA -0.825 51.227 52.037 0.024 0.000 0.670 51 A CB 1.368 20.381 19.000 0.022 0.000 1.280 51 A HN 0.616 nan 8.150 nan 0.000 0.425 52 N N 0.098 118.825 118.700 0.044 0.000 2.515 52 N HA 0.647 5.387 4.740 0.000 0.000 0.279 52 N C -0.532 175.003 175.510 0.042 0.000 1.164 52 N CA 0.440 53.520 53.050 0.050 0.000 0.982 52 N CB 1.705 40.226 38.487 0.055 0.000 1.170 52 N HN 1.025 nan 8.380 nan 0.000 0.474 53 A N 0.563 123.387 122.820 0.005 0.000 2.411 53 A HA 0.683 5.003 4.320 0.000 0.000 0.285 53 A C 0.617 178.189 177.584 -0.020 0.000 1.129 53 A CA 0.063 52.066 52.037 -0.057 0.000 0.736 53 A CB 0.284 19.168 19.000 -0.194 0.000 1.186 53 A HN 0.864 nan 8.150 nan 0.000 0.445 54 G N 1.681 110.490 108.800 0.016 0.000 2.569 54 G HA2 -0.204 3.756 3.960 0.000 0.000 0.259 54 G HA3 -0.204 3.756 3.960 0.000 0.000 0.259 54 G C 0.949 175.845 174.900 -0.006 0.000 1.263 54 G CA 0.590 45.687 45.100 -0.005 0.000 0.928 54 G HN 1.209 nan 8.290 nan 0.000 0.572 55 T N 0.779 115.306 114.554 -0.045 0.000 2.770 55 T HA 0.340 4.690 4.350 0.000 0.000 0.263 55 T C 1.503 176.223 174.700 0.033 0.000 1.039 55 T CA 2.574 64.649 62.100 -0.042 0.000 1.142 55 T CB -0.217 68.552 68.868 -0.165 0.000 0.868 55 T HN 1.831 nan 8.240 nan 0.000 0.435 56 A N 1.083 123.939 122.820 0.060 0.000 3.159 56 A HA 0.677 4.997 4.320 0.000 0.000 0.330 56 A C 0.166 177.880 177.584 0.217 0.000 1.032 56 A CA -0.439 51.731 52.037 0.222 0.000 0.841 56 A CB 0.335 19.509 19.000 0.289 0.000 1.093 56 A HN 0.428 nan 8.150 nan 0.000 0.478 57 G N -0.007 108.886 108.800 0.155 0.000 2.719 57 G HA2 0.580 4.540 3.960 0.000 0.000 0.298 57 G HA3 0.580 4.540 3.960 0.000 0.000 0.298 57 G C -1.835 173.090 174.900 0.040 0.000 1.411 57 G CA -0.524 44.570 45.100 -0.010 0.000 0.991 57 G HN 0.741 nan 8.290 nan 0.000 0.509 58 L N 2.442 123.627 121.223 -0.063 0.000 2.372 58 L HA 0.639 4.979 4.340 0.000 0.000 0.274 58 L C -0.510 176.327 176.870 -0.057 0.000 0.988 58 L CA -0.771 54.079 54.840 0.017 0.000 0.833 58 L CB 1.200 43.342 42.059 0.139 0.000 1.236 58 L HN 0.467 nan 8.230 nan 0.000 0.410 59 I N 3.240 123.786 120.570 -0.040 0.000 2.428 59 I HA 0.361 4.531 4.170 0.000 0.000 0.289 59 I C 0.273 176.392 176.117 0.004 0.000 1.019 59 I CA -0.152 61.122 61.300 -0.045 0.000 1.351 59 I CB 1.505 39.470 38.000 -0.057 0.000 1.412 59 I HN 0.624 nan 8.210 nan 0.000 0.513 60 S N 6.771 122.479 115.700 0.012 0.000 2.745 60 S HA 0.409 4.879 4.470 0.000 0.000 0.283 60 S C -0.951 173.689 174.600 0.068 0.000 1.170 60 S CA -0.501 57.723 58.200 0.041 0.000 1.119 60 S CB 0.279 63.485 63.200 0.010 0.000 1.035 60 S HN 0.408 nan 8.310 nan 0.000 0.483 61 F N 6.064 125.986 119.950 -0.046 0.000 2.313 61 F HA 0.505 5.032 4.527 0.000 0.000 0.369 61 F C 0.024 175.811 175.800 -0.021 0.000 1.109 61 F CA -0.381 57.577 58.000 -0.070 0.000 1.132 61 F CB 0.422 39.350 39.000 -0.120 0.000 1.291 61 F HN 0.638 nan 8.300 nan 0.000 0.496 62 E N 4.642 124.706 120.200 -0.227 0.000 2.343 62 E HA 0.584 4.934 4.350 0.000 0.000 0.270 62 E C -1.543 174.969 176.600 -0.147 0.000 0.895 62 E CA -1.299 55.055 56.400 -0.076 0.000 0.767 62 E CB 2.282 31.989 29.700 0.012 0.000 1.248 62 E HN 0.359 nan 8.360 nan 0.000 0.440 63 V N 0.120 120.043 119.914 0.015 0.000 2.439 63 V HA 0.462 4.582 4.120 0.000 0.000 0.282 63 V C -0.054 176.077 176.094 0.062 0.000 1.039 63 V CA -0.588 61.730 62.300 0.030 0.000 0.913 63 V CB 1.180 33.069 31.823 0.110 0.000 0.983 63 V HN 0.705 nan 8.190 nan 0.000 0.460 64 S N 5.726 121.445 115.700 0.032 0.000 2.568 64 S HA 0.222 4.692 4.470 0.000 0.000 0.282 64 S C -1.590 173.055 174.600 0.076 0.000 1.338 64 S CA -0.227 57.997 58.200 0.041 0.000 1.045 64 S CB 0.934 64.148 63.200 0.024 0.000 0.873 64 S HN 0.825 nan 8.310 nan 0.000 0.516 65 P HA -0.145 nan 4.420 nan 0.000 0.221 65 P C 0.931 178.264 177.300 0.054 0.000 1.145 65 P CA 0.925 64.041 63.100 0.027 0.000 0.795 65 P CB -0.067 31.614 31.700 -0.032 0.000 0.775 66 D N -0.527 119.907 120.400 0.058 0.000 2.309 66 D HA -0.117 4.523 4.640 0.000 0.000 0.212 66 D C 1.548 177.904 176.300 0.093 0.000 0.968 66 D CA 1.105 55.142 54.000 0.061 0.000 0.882 66 D CB -0.881 39.948 40.800 0.048 0.000 0.918 66 D HN 0.153 nan 8.370 nan 0.000 0.503 67 A N 0.438 123.343 122.820 0.142 0.000 2.072 67 A HA 0.189 4.509 4.320 0.000 0.000 0.216 67 A C 1.183 178.961 177.584 0.322 0.000 1.156 67 A CA -0.079 52.090 52.037 0.220 0.000 0.701 67 A CB 0.041 19.185 19.000 0.240 0.000 0.816 67 A HN 0.139 nan 8.150 nan 0.000 0.458 68 V N 0.135 120.179 119.914 0.218 0.000 2.583 68 V HA 0.355 4.475 4.120 0.000 0.000 0.287 68 V C 1.462 177.576 176.094 0.033 0.000 1.051 68 V CA 0.372 62.692 62.300 0.034 0.000 1.010 68 V CB 1.084 32.828 31.823 -0.133 0.000 0.988 68 V HN 0.424 nan 8.190 nan 0.000 0.478 69 A N 3.841 126.667 122.820 0.009 0.000 1.984 69 A HA 0.210 4.530 4.320 0.000 0.000 0.214 69 A C 0.821 178.415 177.584 0.018 0.000 1.173 69 A CA 0.606 52.661 52.037 0.029 0.000 0.673 69 A CB 0.119 19.142 19.000 0.039 0.000 0.830 69 A HN 0.833 nan 8.150 nan 0.000 0.453 70 E N -1.281 118.918 120.200 -0.002 0.000 2.397 70 E HA 0.297 4.647 4.350 0.000 0.000 0.293 70 E C -1.930 174.717 176.600 0.077 0.000 0.930 70 E CA -0.674 55.744 56.400 0.030 0.000 0.793 70 E CB 0.943 30.647 29.700 0.007 0.000 1.259 70 E HN 0.434 nan 8.360 nan 0.000 0.406 71 W N 5.738 126.981 121.300 -0.094 0.000 2.587 71 W HA 0.501 5.161 4.660 0.000 0.000 0.324 71 W C -1.536 174.939 176.519 -0.074 0.000 1.040 71 W CA -0.482 56.801 57.345 -0.103 0.000 1.222 71 W CB 1.901 31.299 29.460 -0.104 0.000 1.381 71 W HN 0.580 nan 8.180 nan 0.000 0.483 72 Q N 4.289 123.520 119.800 -0.949 0.000 2.271 72 Q HA 0.187 4.527 4.340 0.000 0.000 0.268 72 Q C -1.365 173.888 176.000 -1.244 0.000 1.021 72 Q CA -0.527 54.788 55.803 -0.814 0.000 0.802 72 Q CB 2.999 31.505 28.738 -0.387 0.000 1.282 72 Q HN 0.566 nan 8.270 nan 0.000 0.431 73 N N 0.987 119.194 118.700 -0.821 0.000 2.407 73 N HA 0.274 5.014 4.740 0.000 0.000 0.277 73 N C -0.318 175.077 175.510 -0.192 0.000 0.995 73 N CA -0.139 52.565 53.050 -0.578 0.000 0.903 73 N CB 0.749 39.097 38.487 -0.231 0.000 1.218 73 N HN 0.625 nan 8.380 nan 0.000 0.487 74 H N 0.822 119.789 119.070 -0.172 0.000 2.586 74 H HA 0.144 4.700 4.556 0.000 0.000 0.273 74 H C 0.002 175.300 175.328 -0.050 0.000 0.997 74 H CA -0.176 55.816 56.048 -0.095 0.000 1.177 74 H CB 0.813 30.528 29.762 -0.079 0.000 1.471 74 H HN 0.429 nan 8.280 nan 0.000 0.538 75 Q N 1.279 121.108 119.800 0.049 0.000 2.205 75 Q HA 0.247 4.587 4.340 0.000 0.000 0.249 75 Q C 0.163 176.182 176.000 0.032 0.000 0.948 75 Q CA -0.690 55.136 55.803 0.038 0.000 0.895 75 Q CB 1.890 30.642 28.738 0.023 0.000 1.249 75 Q HN 0.261 nan 8.270 nan 0.000 0.458 76 S N 0.210 115.925 115.700 0.026 0.000 2.645 76 S HA 0.248 4.718 4.470 0.000 0.000 0.266 76 S C -2.035 172.579 174.600 0.024 0.000 1.258 76 S CA -1.137 57.077 58.200 0.023 0.000 0.990 76 S CB 0.720 63.929 63.200 0.016 0.000 0.967 76 S HN 0.349 nan 8.310 nan 0.000 0.556 77 P HA 0.021 nan 4.420 nan 0.000 0.221 77 P C 0.506 177.816 177.300 0.016 0.000 1.150 77 P CA 0.989 64.105 63.100 0.026 0.000 0.800 77 P CB -0.074 31.641 31.700 0.025 0.000 0.787 78 E N -0.763 119.443 120.200 0.010 0.000 2.489 78 E HA -0.023 4.327 4.350 0.000 0.000 0.193 78 E C 1.202 177.798 176.600 -0.007 0.000 1.057 78 E CA 0.423 56.825 56.400 0.002 0.000 0.866 78 E CB -0.045 29.656 29.700 0.002 0.000 0.916 78 E HN 0.451 nan 8.360 nan 0.000 0.500 79 E N 0.806 121.003 120.200 -0.005 0.000 2.419 79 E HA 0.193 4.543 4.350 0.000 0.000 0.197 79 E C 0.516 177.101 176.600 -0.024 0.000 0.920 79 E CA -0.006 56.384 56.400 -0.018 0.000 1.085 79 E CB 0.179 29.875 29.700 -0.006 0.000 1.084 79 E HN 0.087 nan 8.360 nan 0.000 0.490 80 A N 4.346 127.167 122.820 0.002 0.000 2.591 80 A HA 0.027 4.347 4.320 0.000 0.000 0.244 80 A C -1.967 175.623 177.584 0.010 0.000 1.031 80 A CA -0.497 51.552 52.037 0.020 0.000 0.767 80 A CB -0.531 18.500 19.000 0.052 0.000 0.942 80 A HN 0.043 nan 8.150 nan 0.000 0.514 81 P HA 0.317 nan 4.420 nan 0.000 0.276 81 P C 0.649 177.989 177.300 0.067 0.000 1.261 81 P CA 0.245 63.362 63.100 0.029 0.000 0.800 81 P CB 1.199 32.949 31.700 0.084 0.000 1.066 82 A N 0.532 123.397 122.820 0.074 0.000 2.014 82 A HA 0.376 4.696 4.320 0.000 0.000 0.218 82 A C 1.041 178.652 177.584 0.044 0.000 1.163 82 A CA 1.477 53.545 52.037 0.052 0.000 0.652 82 A CB -0.690 18.342 19.000 0.053 0.000 0.808 82 A HN 0.826 nan 8.150 nan 0.000 0.449 83 A N -1.362 121.513 122.820 0.092 0.000 2.594 83 A HA 0.526 4.846 4.320 0.000 0.000 0.296 83 A C -0.766 176.839 177.584 0.036 0.000 1.056 83 A CA -0.015 52.044 52.037 0.036 0.000 0.693 83 A CB 0.489 19.495 19.000 0.011 0.000 1.278 83 A HN 1.121 nan 8.150 nan 0.000 0.408 84 V N -0.400 119.464 119.914 -0.083 0.000 2.547 84 V HA 0.952 5.072 4.120 0.000 0.000 0.299 84 V C 0.024 176.075 176.094 -0.071 0.000 1.040 84 V CA -0.558 61.631 62.300 -0.185 0.000 0.913 84 V CB 1.275 32.954 31.823 -0.240 0.000 0.992 84 V HN 0.991 nan 8.190 nan 0.000 0.449 85 S N 3.389 119.033 115.700 -0.093 0.000 2.546 85 S HA 0.925 5.395 4.470 0.000 0.000 0.274 85 S C -0.943 173.762 174.600 0.175 0.000 1.121 85 S CA -0.582 57.614 58.200 -0.007 0.000 0.887 85 S CB 1.693 64.829 63.200 -0.105 0.000 1.094 85 S HN 1.059 nan 8.310 nan 0.000 0.474 86 F N -0.935 119.039 119.950 0.040 0.000 2.608 86 F HA 0.657 5.184 4.527 0.000 0.000 0.309 86 F C -0.506 175.332 175.800 0.063 0.000 1.103 86 F CA -1.403 56.631 58.000 0.056 0.000 0.954 86 F CB 1.086 40.144 39.000 0.097 0.000 1.267 86 F HN 0.454 nan 8.300 nan 0.000 0.444 87 R N 2.290 122.888 120.500 0.163 0.000 2.537 87 R HA -0.024 4.316 4.340 0.000 0.000 0.281 87 R C 1.104 177.459 176.300 0.092 0.000 0.988 87 R CA 0.338 56.491 56.100 0.088 0.000 1.077 87 R CB 0.226 30.599 30.300 0.121 0.000 0.932 87 R HN 0.894 nan 8.270 nan 0.000 0.409 88 N N 2.652 121.361 118.700 0.015 0.000 2.120 88 N HA -0.159 4.581 4.740 0.000 0.000 0.188 88 N C 0.017 175.569 175.510 0.071 0.000 1.024 88 N CA 0.943 54.013 53.050 0.033 0.000 0.852 88 N CB -0.028 38.480 38.487 0.035 0.000 1.003 88 N HN 0.406 nan 8.380 nan 0.000 0.424 89 L N 1.552 122.815 121.223 0.066 0.000 2.312 89 L HA 0.461 4.801 4.340 0.000 0.000 0.287 89 L C -0.188 176.733 176.870 0.086 0.000 1.091 89 L CA -0.677 54.197 54.840 0.058 0.000 0.846 89 L CB -0.307 41.780 42.059 0.046 0.000 1.219 89 L HN 0.166 nan 8.230 nan 0.000 0.439 90 A N 4.687 127.553 122.820 0.077 0.000 2.520 90 A HA 0.018 4.338 4.320 0.000 0.000 0.235 90 A C -0.368 177.289 177.584 0.122 0.000 1.065 90 A CA -0.135 51.971 52.037 0.114 0.000 0.764 90 A CB -0.365 18.673 19.000 0.063 0.000 1.002 90 A HN 0.716 nan 8.150 nan 0.000 0.502 91 Y N 1.974 122.322 120.300 0.080 0.000 2.805 91 Y HA 0.249 4.799 4.550 0.000 0.000 0.331 91 Y C 1.514 177.449 175.900 0.058 0.000 1.241 91 Y CA 1.201 59.343 58.100 0.070 0.000 1.546 91 Y CB -0.126 38.381 38.460 0.078 0.000 1.248 91 Y HN 1.591 nan 8.280 nan 0.000 0.559 92 G N 5.551 113.914 108.800 -0.730 0.000 2.826 92 G HA2 -0.415 3.545 3.960 0.000 0.000 0.235 92 G HA3 -0.415 3.545 3.960 0.000 0.000 0.235 92 G C 0.978 175.707 174.900 -0.286 0.000 1.159 92 G CA 0.728 45.425 45.100 -0.672 0.000 0.756 92 G HN 0.793 nan 8.290 nan 0.000 0.525 93 R N 0.348 120.733 120.500 -0.192 0.000 2.802 93 R HA 0.254 4.594 4.340 0.000 0.000 0.264 93 R C 0.975 177.243 176.300 -0.053 0.000 0.996 93 R CA 1.152 57.208 56.100 -0.073 0.000 1.123 93 R CB 0.008 30.302 30.300 -0.010 0.000 0.996 93 R HN 0.310 nan 8.270 nan 0.000 0.444 94 T N -0.571 113.966 114.554 -0.028 0.000 3.134 94 T HA 0.105 4.455 4.350 0.000 0.000 0.260 94 T C 0.154 174.849 174.700 -0.009 0.000 1.027 94 T CA -0.198 61.890 62.100 -0.020 0.000 0.913 94 T CB -0.022 68.835 68.868 -0.018 0.000 1.046 94 T HN 0.485 nan 8.240 nan 0.000 0.553 95 C N 2.361 121.655 119.300 -0.009 0.000 2.779 95 C HA 0.801 5.261 4.460 0.000 0.000 0.314 95 C C -0.489 174.487 174.990 -0.024 0.000 1.231 95 C CA -0.801 58.209 59.018 -0.012 0.000 1.652 95 C CB 0.995 28.729 27.740 -0.010 0.000 2.198 95 C HN 0.409 nan 8.230 nan 0.000 0.483 96 V N 5.095 125.000 119.914 -0.015 0.000 2.407 96 V HA 0.411 4.531 4.120 0.000 0.000 0.278 96 V C 0.847 176.909 176.094 -0.054 0.000 1.037 96 V CA -0.314 61.985 62.300 -0.002 0.000 0.900 96 V CB 0.930 32.785 31.823 0.054 0.000 0.983 96 V HN 0.939 nan 8.190 nan 0.000 0.459 97 L N 3.830 125.019 121.223 -0.056 0.000 2.042 97 L HA -0.035 4.305 4.340 0.000 0.000 0.210 97 L C 2.650 179.451 176.870 -0.114 0.000 1.076 97 L CA 2.028 56.807 54.840 -0.102 0.000 0.749 97 L CB -0.829 41.245 42.059 0.026 0.000 0.893 97 L HN 0.908 nan 8.230 nan 0.000 0.432 98 G N 0.149 108.908 108.800 -0.068 0.000 2.440 98 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 98 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 98 G C 1.672 176.185 174.900 -0.645 0.000 1.154 98 G CA 0.965 45.950 45.100 -0.192 0.000 0.767 98 G HN 0.197 nan 8.290 nan 0.000 0.552 99 K N 0.623 120.740 120.400 -0.472 0.000 2.026 99 K HA -0.063 4.257 4.320 0.000 0.000 0.208 99 K C 2.512 178.980 176.600 -0.220 0.000 1.048 99 K CA 1.357 57.419 56.287 -0.374 0.000 0.929 99 K CB -0.131 32.340 32.500 -0.048 0.000 0.713 99 K HN 0.235 nan 8.250 nan 0.000 0.439 100 E N 0.395 120.505 120.200 -0.150 0.000 2.072 100 E HA -0.180 4.170 4.350 0.000 0.000 0.191 100 E C 2.164 178.680 176.600 -0.139 0.000 0.985 100 E CA 0.913 57.272 56.400 -0.068 0.000 0.801 100 E CB -0.326 29.358 29.700 -0.028 0.000 0.750 100 E HN 0.326 nan 8.360 nan 0.000 0.452 101 L N -0.190 120.870 121.223 -0.271 0.000 2.042 101 L HA -0.144 4.196 4.340 0.000 0.000 0.210 101 L C 1.505 178.004 176.870 -0.618 0.000 1.076 101 L CA 1.160 55.721 54.840 -0.465 0.000 0.749 101 L CB -0.141 41.534 42.059 -0.640 0.000 0.893 101 L HN 0.054 nan 8.230 nan 0.000 0.432 102 F N -0.300 119.494 119.950 -0.260 0.000 2.713 102 F HA 0.227 4.754 4.527 0.000 0.000 0.294 102 F C 1.381 177.117 175.800 -0.107 0.000 1.152 102 F CA -0.541 57.352 58.000 -0.178 0.000 1.385 102 F CB -0.411 38.484 39.000 -0.175 0.000 0.981 102 F HN -0.092 nan 8.300 nan 0.000 0.514 103 G N 0.362 109.157 108.800 -0.010 0.000 2.365 103 G HA2 0.156 4.116 3.960 0.000 0.000 0.249 103 G HA3 0.156 4.116 3.960 0.000 0.000 0.249 103 G C 1.021 175.958 174.900 0.062 0.000 1.288 103 G CA 0.153 45.283 45.100 0.050 0.000 0.887 103 G HN 0.388 nan 8.290 nan 0.000 0.524 104 S N 1.631 117.383 115.700 0.086 0.000 2.419 104 S HA -0.052 4.418 4.470 0.000 0.000 0.233 104 S C 2.094 176.739 174.600 0.074 0.000 1.016 104 S CA 1.222 59.469 58.200 0.078 0.000 0.974 104 S CB 0.020 63.266 63.200 0.076 0.000 0.786 104 S HN 0.998 nan 8.310 nan 0.000 0.492 105 A N 0.788 123.676 122.820 0.113 0.000 2.307 105 A HA 0.537 4.857 4.320 0.000 0.000 0.218 105 A C 0.558 178.214 177.584 0.119 0.000 1.228 105 A CA -0.262 51.868 52.037 0.156 0.000 0.857 105 A CB -0.136 19.005 19.000 0.235 0.000 0.897 105 A HN 0.368 nan 8.150 nan 0.000 0.495 106 V N 1.189 121.074 119.914 -0.049 0.000 2.427 106 V HA 0.085 4.205 4.120 0.000 0.000 0.268 106 V C 1.363 177.357 176.094 -0.168 0.000 1.046 106 V CA 0.321 62.442 62.300 -0.299 0.000 0.970 106 V CB 0.926 32.540 31.823 -0.349 0.000 1.001 106 V HN 0.683 nan 8.190 nan 0.000 0.476 107 E N 4.092 124.192 120.200 -0.166 0.000 2.028 107 E HA -0.093 4.257 4.350 0.000 0.000 0.190 107 E C 0.880 177.440 176.600 -0.066 0.000 0.984 107 E CA 1.177 57.533 56.400 -0.073 0.000 0.800 107 E CB 0.230 29.906 29.700 -0.040 0.000 0.758 107 E HN 0.726 nan 8.360 nan 0.000 0.448 108 Q N -0.599 119.141 119.800 -0.101 0.000 2.285 108 Q HA 0.671 5.011 4.340 0.000 0.000 0.269 108 Q C -1.804 174.152 176.000 -0.073 0.000 1.030 108 Q CA -0.383 55.391 55.803 -0.048 0.000 0.788 108 Q CB 2.040 30.765 28.738 -0.022 0.000 1.266 108 Q HN 0.255 nan 8.270 nan 0.000 0.438 109 A N 2.311 125.135 122.820 0.007 0.000 2.355 109 A HA 0.950 5.270 4.320 0.000 0.000 0.324 109 A C -1.069 176.619 177.584 0.174 0.000 1.117 109 A CA -0.112 51.943 52.037 0.030 0.000 0.785 109 A CB 1.409 20.391 19.000 -0.029 0.000 1.254 109 A HN 0.950 nan 8.150 nan 0.000 0.453 110 S N 0.491 116.262 115.700 0.119 0.000 2.543 110 S HA 0.700 5.170 4.470 0.000 0.000 0.274 110 S C -1.540 173.087 174.600 0.045 0.000 1.149 110 S CA -0.657 57.598 58.200 0.093 0.000 0.866 110 S CB 0.608 63.824 63.200 0.027 0.000 1.111 110 S HN 0.696 nan 8.310 nan 0.000 0.457 111 L N 1.547 122.786 121.223 0.027 0.000 2.362 111 L HA 0.667 5.007 4.340 0.000 0.000 0.271 111 L C -0.215 176.515 176.870 -0.233 0.000 1.002 111 L CA -0.309 54.467 54.840 -0.107 0.000 0.818 111 L CB 2.056 44.136 42.059 0.036 0.000 1.298 111 L HN 0.783 nan 8.230 nan 0.000 0.420 112 Q N 2.003 121.483 119.800 -0.533 0.000 2.337 112 Q HA 0.612 4.952 4.340 0.000 0.000 0.270 112 Q C -1.718 173.655 176.000 -1.046 0.000 1.043 112 Q CA -0.571 54.864 55.803 -0.614 0.000 0.794 112 Q CB 2.573 31.000 28.738 -0.519 0.000 1.281 112 Q HN 0.380 nan 8.270 nan 0.000 0.446 113 F N 1.864 121.516 119.950 -0.496 0.000 2.482 113 F HA 0.514 5.041 4.527 0.000 0.000 0.331 113 F C -0.575 174.986 175.800 -0.398 0.000 1.115 113 F CA -0.528 57.271 58.000 -0.336 0.000 0.955 113 F CB 0.997 39.938 39.000 -0.097 0.000 1.136 113 F HN 0.439 nan 8.300 nan 0.000 0.452 114 Y N 0.759 121.205 120.300 0.243 0.000 2.662 114 Y HA 0.711 5.261 4.550 0.000 0.000 0.335 114 Y C -0.589 175.476 175.900 0.276 0.000 1.066 114 Y CA -1.427 56.816 58.100 0.239 0.000 1.116 114 Y CB 2.321 40.922 38.460 0.234 0.000 1.308 114 Y HN 0.474 nan 8.280 nan 0.000 0.502 115 K N -0.102 120.562 120.400 0.439 0.000 2.557 115 K HA 0.500 4.820 4.320 0.000 0.000 0.261 115 K C -1.591 175.171 176.600 0.271 0.000 0.932 115 K CA -1.064 55.401 56.287 0.297 0.000 0.829 115 K CB 1.602 34.203 32.500 0.169 0.000 1.358 115 K HN 0.575 nan 8.250 nan 0.000 0.430 116 R N 2.616 123.274 120.500 0.263 0.000 2.538 116 R HA 0.010 4.350 4.340 0.000 0.000 0.282 116 R C -1.910 174.460 176.300 0.116 0.000 1.009 116 R CA -1.137 55.074 56.100 0.183 0.000 1.063 116 R CB -0.102 30.301 30.300 0.171 0.000 0.945 116 R HN 0.498 nan 8.270 nan 0.000 0.414 117 P HA -0.265 nan 4.420 nan 0.000 0.219 117 P C 0.270 177.600 177.300 0.049 0.000 1.158 117 P CA 1.668 64.805 63.100 0.061 0.000 0.895 117 P CB 0.254 31.978 31.700 0.040 0.000 0.792 118 Q N -1.180 118.647 119.800 0.045 0.000 2.442 118 Q HA 0.359 4.699 4.340 0.000 0.000 0.175 118 Q C 0.865 176.886 176.000 0.035 0.000 1.096 118 Q CA -0.319 55.505 55.803 0.034 0.000 1.009 118 Q CB -0.780 27.975 28.738 0.028 0.000 2.678 118 Q HN 0.017 nan 8.270 nan 0.000 0.509 119 G N -0.732 108.084 108.800 0.026 0.000 2.134 119 G HA2 0.271 4.231 3.960 0.000 0.000 0.253 119 G HA3 0.271 4.231 3.960 0.000 0.000 0.253 119 G C 0.069 174.983 174.900 0.024 0.000 0.960 119 G CA 0.569 45.681 45.100 0.021 0.000 0.922 119 G HN 0.659 nan 8.290 nan 0.000 0.394 120 G N 1.527 110.335 108.800 0.013 0.000 2.225 120 G HA2 0.386 4.346 3.960 0.000 0.000 0.184 120 G HA3 0.386 4.346 3.960 0.000 0.000 0.184 120 G C 0.594 175.491 174.900 -0.006 0.000 2.549 120 G CA 0.428 45.532 45.100 0.006 0.000 0.925 120 G HN 1.272 nan 8.290 nan 0.000 0.550 121 S N 1.362 117.042 115.700 -0.033 0.000 2.348 121 S HA 0.029 4.499 4.470 0.000 0.000 0.221 121 S C 1.303 175.857 174.600 -0.077 0.000 1.033 121 S CA 0.649 58.818 58.200 -0.051 0.000 1.010 121 S CB 0.100 63.257 63.200 -0.071 0.000 0.891 121 S HN 0.684 nan 8.310 nan 0.000 0.442 122 R N 1.831 122.246 120.500 -0.142 0.000 2.532 122 R HA 0.485 4.825 4.340 0.000 0.000 0.272 122 R C -2.852 173.434 176.300 -0.023 0.000 1.032 122 R CA -2.346 53.629 56.100 -0.207 0.000 1.089 122 R CB 0.145 30.044 30.300 -0.670 0.000 1.098 122 R HN 0.175 nan 8.270 nan 0.000 0.526 123 P HA 0.009 nan 4.420 nan 0.000 0.269 123 P C -0.445 176.963 177.300 0.179 0.000 1.215 123 P CA 0.229 63.452 63.100 0.204 0.000 0.780 123 P CB 0.662 32.532 31.700 0.283 0.000 0.898 124 E N 0.125 120.316 120.200 -0.015 0.000 2.441 124 E HA 0.173 4.523 4.350 0.000 0.000 0.212 124 E C -0.221 175.931 176.600 -0.746 0.000 0.840 124 E CA 0.297 56.421 56.400 -0.460 0.000 1.143 124 E CB 0.244 29.420 29.700 -0.873 0.000 1.153 124 E HN 0.366 nan 8.360 nan 0.000 0.539 125 F N -0.170 119.903 119.950 0.204 0.000 2.640 125 F HA 0.589 5.116 4.527 0.000 0.000 0.324 125 F C -0.464 175.379 175.800 0.072 0.000 1.077 125 F CA -1.398 56.689 58.000 0.145 0.000 0.965 125 F CB 1.581 40.676 39.000 0.158 0.000 1.351 125 F HN -0.313 nan 8.300 nan 0.000 0.487 126 V N 1.279 121.243 119.914 0.084 0.000 2.925 126 V HA 0.616 4.736 4.120 0.000 0.000 0.311 126 V C -1.645 174.302 176.094 -0.244 0.000 1.104 126 V CA -0.796 61.273 62.300 -0.385 0.000 0.954 126 V CB 2.173 33.479 31.823 -0.861 0.000 1.022 126 V HN 0.791 nan 8.190 nan 0.000 0.427 127 K N 5.591 125.818 120.400 -0.288 0.000 2.572 127 K HA 0.585 4.905 4.320 0.000 0.000 0.244 127 K C -1.708 174.812 176.600 -0.133 0.000 0.965 127 K CA -0.623 55.617 56.287 -0.077 0.000 0.943 127 K CB 1.100 33.692 32.500 0.154 0.000 1.154 127 K HN 0.598 nan 8.250 nan 0.000 0.447 128 L N 2.713 123.877 121.223 -0.098 0.000 2.371 128 L HA 0.410 4.750 4.340 0.000 0.000 0.272 128 L C 0.383 177.260 176.870 0.011 0.000 1.124 128 L CA 0.261 55.075 54.840 -0.043 0.000 0.816 128 L CB 1.597 43.661 42.059 0.009 0.000 1.129 128 L HN 0.640 nan 8.230 nan 0.000 0.448 132 Y N 0.959 121.245 120.300 -0.023 0.000 2.458 132 Y HA 0.151 4.701 4.550 0.000 0.000 0.322 132 Y C 1.586 177.485 175.900 -0.002 0.000 1.259 132 Y CA -0.443 57.650 58.100 -0.012 0.000 1.302 132 Y CB 0.597 39.050 38.460 -0.013 0.000 1.314 132 Y HN 0.520 nan 8.280 nan 0.000 0.509 133 D N 0.472 120.984 120.400 0.187 0.000 2.127 133 D HA -0.214 4.426 4.640 0.000 0.000 0.190 133 D C 1.438 177.790 176.300 0.088 0.000 1.000 133 D CA 2.129 56.193 54.000 0.106 0.000 0.839 133 D CB -0.580 40.280 40.800 0.099 0.000 0.955 133 D HN 0.769 nan 8.370 nan 0.000 0.446 134 D N 0.944 121.401 120.400 0.094 0.000 2.417 134 D HA -0.208 4.432 4.640 0.000 0.000 0.225 134 D C 0.350 176.683 176.300 0.056 0.000 0.983 134 D CA 0.572 54.608 54.000 0.059 0.000 0.949 134 D CB -0.535 40.288 40.800 0.038 0.000 0.879 134 D HN 0.272 nan 8.370 nan 0.000 0.520 135 K N -1.967 118.475 120.400 0.071 0.000 3.130 135 K HA -0.188 4.132 4.320 0.000 0.000 0.282 135 K C 0.338 176.970 176.600 0.054 0.000 1.145 135 K CA 0.666 56.987 56.287 0.056 0.000 0.831 135 K CB -1.540 30.984 32.500 0.040 0.000 1.226 135 K HN 0.272 nan 8.250 nan 0.000 0.478 136 V N -1.509 118.443 119.914 0.064 0.000 3.165 136 V HA 0.003 4.123 4.120 0.000 0.000 0.231 136 V C 0.598 176.728 176.094 0.061 0.000 1.365 136 V CA 0.474 62.803 62.300 0.049 0.000 1.286 136 V CB 1.270 33.109 31.823 0.027 0.000 1.081 136 V HN 0.176 nan 8.190 nan 0.000 0.477 137 S N 2.340 118.084 115.700 0.074 0.000 2.565 137 S HA 0.593 5.063 4.470 0.000 0.000 0.274 137 S C -0.373 174.377 174.600 0.251 0.000 1.309 137 S CA -0.349 57.890 58.200 0.066 0.000 1.043 137 S CB 0.682 63.807 63.200 -0.125 0.000 0.939 137 S HN 0.662 nan 8.310 nan 0.000 0.504 138 K N -0.058 120.459 120.400 0.195 0.000 2.578 138 K HA 0.554 4.874 4.320 0.000 0.000 0.269 138 K C -1.603 175.025 176.600 0.048 0.000 0.941 138 K CA -0.690 55.711 56.287 0.189 0.000 0.847 138 K CB 1.193 33.725 32.500 0.054 0.000 1.397 138 K HN 0.417 nan 8.250 nan 0.000 0.422 139 S N 1.249 116.913 115.700 -0.060 0.000 2.566 139 S HA 0.521 4.991 4.470 0.000 0.000 0.298 139 S C -1.311 172.970 174.600 -0.532 0.000 1.083 139 S CA -0.817 57.265 58.200 -0.197 0.000 0.978 139 S CB 0.846 64.017 63.200 -0.049 0.000 1.073 139 S HN 0.562 nan 8.310 nan 0.000 0.491 140 H N 1.869 120.786 119.070 -0.254 0.000 2.744 140 H HA 0.338 4.894 4.556 0.000 0.000 0.339 140 H C -0.992 174.135 175.328 -0.336 0.000 1.004 140 H CA -0.431 55.501 56.048 -0.193 0.000 1.257 140 H CB 1.085 30.783 29.762 -0.107 0.000 1.552 140 H HN 0.588 nan 8.280 nan 0.000 0.522 141 H N 2.142 121.250 119.070 0.064 0.000 2.505 141 H HA 0.260 4.816 4.556 0.000 0.000 0.338 141 H C -0.225 175.108 175.328 0.009 0.000 1.057 141 H CA -0.389 55.680 56.048 0.035 0.000 1.202 141 H CB 1.945 31.716 29.762 0.015 0.000 1.466 141 H HN 0.452 nan 8.280 nan 0.000 0.499 142 T N 3.826 118.456 114.554 0.126 0.000 2.779 142 T HA 0.429 4.779 4.350 0.000 0.000 0.280 142 T C -0.084 174.676 174.700 0.101 0.000 0.987 142 T CA -0.271 61.874 62.100 0.075 0.000 0.966 142 T CB 0.211 69.099 68.868 0.032 0.000 0.933 142 T HN 0.607 nan 8.240 nan 0.000 0.442 143 C N 1.684 121.033 119.300 0.081 0.000 3.154 143 C HA 0.946 5.406 4.460 0.000 0.000 0.312 143 C C 0.258 175.376 174.990 0.213 0.000 1.349 143 C CA -1.411 57.687 59.018 0.133 0.000 1.518 143 C CB 1.074 28.866 27.740 0.088 0.000 1.934 143 C HN 0.954 nan 8.230 nan 0.000 0.462 144 A N 0.892 123.845 122.820 0.222 0.000 2.290 144 A HA 0.703 5.023 4.320 0.000 0.000 0.310 144 A C -0.216 177.436 177.584 0.113 0.000 1.202 144 A CA -0.286 51.868 52.037 0.196 0.000 0.837 144 A CB 0.187 19.275 19.000 0.147 0.000 1.139 144 A HN 0.828 nan 8.150 nan 0.000 0.509 151 P HA 0.385 nan 4.420 nan 0.000 0.274 151 P C 0.485 177.809 177.300 0.039 0.000 1.504 151 P CA -0.275 62.844 63.100 0.032 0.000 1.011 151 P CB 0.597 32.319 31.700 0.036 0.000 1.366 152 A N 3.349 126.189 122.820 0.034 0.000 1.997 152 A HA -0.215 4.105 4.320 0.000 0.000 0.221 152 A C 1.755 179.363 177.584 0.040 0.000 1.172 152 A CA 2.206 54.268 52.037 0.042 0.000 0.645 152 A CB -1.158 17.867 19.000 0.042 0.000 0.813 152 A HN 0.509 nan 8.150 nan 0.000 0.454 153 S N -1.745 113.981 115.700 0.043 0.000 2.871 153 S HA 0.237 4.707 4.470 0.000 0.000 0.254 153 S C 0.373 175.020 174.600 0.079 0.000 1.088 153 S CA 0.578 58.808 58.200 0.050 0.000 1.166 153 S CB 0.044 63.278 63.200 0.057 0.000 0.826 153 S HN 0.462 nan 8.310 nan 0.000 0.471 154 D N 0.439 120.875 120.400 0.059 0.000 2.401 154 D HA 0.167 4.808 4.640 0.000 0.000 0.269 154 D C 1.584 177.885 176.300 0.001 0.000 1.117 154 D CA -0.145 53.893 54.000 0.064 0.000 0.829 154 D CB 0.151 41.015 40.800 0.107 0.000 1.350 154 D HN 0.241 nan 8.370 nan 0.000 0.529 155 R N 0.633 121.134 120.500 0.002 0.000 2.140 155 R HA -0.062 4.278 4.340 0.000 0.000 0.250 155 R C 1.298 177.554 176.300 -0.075 0.000 1.150 155 R CA 1.479 57.572 56.100 -0.012 0.000 0.966 155 R CB -0.638 29.676 30.300 0.022 0.000 0.869 155 R HN 0.248 nan 8.270 nan 0.000 0.445 156 L N 0.463 121.611 121.223 -0.125 0.000 2.672 156 L HA 0.214 4.554 4.340 0.000 0.000 0.236 156 L C 2.039 178.821 176.870 -0.147 0.000 1.186 156 L CA -0.003 54.705 54.840 -0.220 0.000 0.977 156 L CB -0.280 41.604 42.059 -0.292 0.000 1.203 156 L HN 0.235 nan 8.230 nan 0.000 0.448 157 R N 1.105 121.536 120.500 -0.115 0.000 2.115 157 R HA -0.048 4.292 4.340 0.000 0.000 0.226 157 R C 0.694 176.956 176.300 -0.063 0.000 1.100 157 R CA 1.054 57.080 56.100 -0.125 0.000 0.980 157 R CB 0.175 30.388 30.300 -0.145 0.000 0.875 157 R HN 0.455 nan 8.270 nan 0.000 0.445 158 N N 0.978 119.652 118.700 -0.044 0.000 2.635 158 N HA 0.063 4.803 4.740 0.000 0.000 0.307 158 N C -1.237 174.277 175.510 0.007 0.000 1.433 158 N CA -0.265 52.780 53.050 -0.010 0.000 0.973 158 N CB 0.718 39.201 38.487 -0.007 0.000 1.304 158 N HN 0.061 nan 8.380 nan 0.000 0.507 159 E N 0.769 120.979 120.200 0.017 0.000 2.244 159 E HA 0.340 4.691 4.350 0.000 0.000 0.266 159 E C -0.287 176.481 176.600 0.279 0.000 0.914 159 E CA -0.301 56.137 56.400 0.063 0.000 0.794 159 E CB 2.100 31.651 29.700 -0.249 0.000 1.210 159 E HN 0.239 nan 8.360 nan 0.000 0.414 163 G N 2.359 111.078 108.800 -0.136 0.000 2.352 163 G HA2 0.450 4.410 3.960 0.000 0.000 0.303 163 G HA3 0.450 4.410 3.960 0.000 0.000 0.303 163 G C -1.974 172.900 174.900 -0.043 0.000 1.593 163 G CA -0.261 44.759 45.100 -0.133 0.000 0.963 163 G HN 0.602 nan 8.290 nan 0.000 0.685 164 Q N -1.153 118.630 119.800 -0.028 0.000 2.281 164 Q HA 0.651 4.991 4.340 0.000 0.000 0.263 164 Q C -0.963 175.092 176.000 0.092 0.000 0.989 164 Q CA -1.247 54.607 55.803 0.086 0.000 0.852 164 Q CB 2.417 31.188 28.738 0.055 0.000 1.337 164 Q HN 1.789 nan 8.270 nan 0.000 0.418 165 V N 0.976 120.910 119.914 0.035 0.000 2.459 165 V HA 0.645 4.765 4.120 0.000 0.000 0.295 165 V C -0.556 175.430 176.094 -0.180 0.000 1.029 165 V CA -0.904 61.343 62.300 -0.088 0.000 0.874 165 V CB 1.464 33.197 31.823 -0.151 0.000 0.985 165 V HN 0.927 nan 8.190 nan 0.000 0.438 166 L N 5.690 126.706 121.223 -0.345 0.000 2.290 166 L HA 0.551 4.891 4.340 0.000 0.000 0.284 166 L C -0.427 176.323 176.870 -0.200 0.000 1.078 166 L CA -0.275 54.273 54.840 -0.487 0.000 0.815 166 L CB 0.786 42.367 42.059 -0.797 0.000 1.162 166 L HN 0.737 nan 8.230 nan 0.000 0.435 170 K N -0.097 120.292 120.400 -0.019 0.000 2.062 170 K HA 0.019 4.339 4.320 0.000 0.000 0.205 170 K C 1.631 178.219 176.600 -0.019 0.000 1.051 170 K CA 1.785 58.064 56.287 -0.015 0.000 0.941 170 K CB -0.311 32.183 32.500 -0.010 0.000 0.719 170 K HN 0.129 nan 8.250 nan 0.000 0.440 171 T N 1.155 115.695 114.554 -0.022 0.000 2.720 171 T HA -0.168 4.182 4.350 0.000 0.000 0.268 171 T C 1.926 176.597 174.700 -0.048 0.000 1.037 171 T CA 1.435 63.516 62.100 -0.031 0.000 1.144 171 T CB -0.235 68.621 68.868 -0.020 0.000 0.864 171 T HN 0.317 nan 8.240 nan 0.000 0.444 172 A N 1.796 124.589 122.820 -0.044 0.000 1.933 172 A HA -0.105 4.215 4.320 0.000 0.000 0.218 172 A C 2.560 180.122 177.584 -0.038 0.000 1.175 172 A CA 2.083 54.090 52.037 -0.050 0.000 0.628 172 A CB -0.738 18.233 19.000 -0.048 0.000 0.814 172 A HN 0.610 nan 8.150 nan 0.000 0.444 173 S N -0.884 114.801 115.700 -0.023 0.000 2.414 173 S HA -0.093 4.377 4.470 0.000 0.000 0.227 173 S C 2.075 176.673 174.600 -0.002 0.000 1.022 173 S CA 1.249 59.444 58.200 -0.009 0.000 0.958 173 S CB -0.579 62.619 63.200 -0.003 0.000 0.797 173 S HN 0.516 nan 8.310 nan 0.000 0.493 174 S N 1.534 117.226 115.700 -0.012 0.000 2.356 174 S HA 0.028 4.498 4.470 0.000 0.000 0.223 174 S C 1.761 176.363 174.600 0.003 0.000 1.032 174 S CA 1.050 59.248 58.200 -0.002 0.000 1.005 174 S CB -0.660 62.526 63.200 -0.024 0.000 0.867 174 S HN 0.556 nan 8.310 nan 0.000 0.449 175 L N 1.183 122.367 121.223 -0.065 0.000 2.017 175 L HA -0.158 4.182 4.340 0.000 0.000 0.208 175 L C 2.816 179.703 176.870 0.028 0.000 1.073 175 L CA 2.234 57.004 54.840 -0.117 0.000 0.745 175 L CB -0.707 41.196 42.059 -0.260 0.000 0.894 175 L HN 0.553 nan 8.230 nan 0.000 0.432 176 Q N 0.148 119.953 119.800 0.009 0.000 2.096 176 Q HA -0.312 4.028 4.340 0.000 0.000 0.204 176 Q C 2.233 178.264 176.000 0.052 0.000 0.982 176 Q CA 2.143 57.963 55.803 0.028 0.000 0.850 176 Q CB -0.078 28.665 28.738 0.008 0.000 0.901 176 Q HN 0.395 nan 8.270 nan 0.000 0.422 177 K N -0.456 119.980 120.400 0.061 0.000 2.026 177 K HA -0.215 4.105 4.320 0.000 0.000 0.208 177 K C 1.797 178.449 176.600 0.086 0.000 1.048 177 K CA 1.578 57.900 56.287 0.058 0.000 0.929 177 K CB -0.473 32.063 32.500 0.060 0.000 0.713 177 K HN 0.381 nan 8.250 nan 0.000 0.439 178 W N 1.165 122.436 121.300 -0.048 0.000 2.333 178 W HA -0.239 4.421 4.660 0.000 0.000 0.316 178 W C 2.085 178.587 176.519 -0.029 0.000 1.215 178 W CA 2.732 60.053 57.345 -0.039 0.000 1.278 178 W CB -0.584 28.840 29.460 -0.059 0.000 1.154 178 W HN 0.232 nan 8.180 nan 0.000 0.486 179 A N 0.664 123.601 122.820 0.195 0.000 1.917 179 A HA -0.255 4.066 4.320 0.000 0.000 0.219 179 A C 2.016 179.522 177.584 -0.131 0.000 1.182 179 A CA 2.105 54.154 52.037 0.019 0.000 0.633 179 A CB -0.882 18.196 19.000 0.131 0.000 0.819 179 A HN 0.443 nan 8.150 nan 0.000 0.448 180 R N -0.633 119.821 120.500 -0.077 0.000 2.120 180 R HA -0.118 4.222 4.340 0.000 0.000 0.234 180 R C 1.819 178.036 176.300 -0.138 0.000 1.123 180 R CA 1.459 57.508 56.100 -0.085 0.000 0.975 180 R CB -0.258 30.015 30.300 -0.045 0.000 0.866 180 R HN 0.682 nan 8.270 nan 0.000 0.446 181 Q N 0.186 119.867 119.800 -0.197 0.000 2.431 181 Q HA -0.037 4.303 4.340 0.000 0.000 0.210 181 Q C 0.584 176.389 176.000 -0.326 0.000 0.958 181 Q CA 0.415 56.080 55.803 -0.230 0.000 0.957 181 Q CB 0.550 29.151 28.738 -0.228 0.000 1.007 181 Q HN 0.233 nan 8.270 nan 0.000 0.511 182 Q N -1.155 118.431 119.800 -0.356 0.000 2.171 182 Q HA 0.182 4.522 4.340 0.000 0.000 0.218 182 Q C 1.056 176.943 176.000 -0.188 0.000 0.822 182 Q CA 0.516 56.111 55.803 -0.346 0.000 0.987 182 Q CB 0.861 29.290 28.738 -0.515 0.000 1.144 182 Q HN 0.346 nan 8.270 nan 0.000 0.494 183 G N 2.713 111.423 108.800 -0.150 0.000 2.700 183 G HA2 -0.471 3.489 3.960 0.000 0.000 0.350 183 G HA3 -0.471 3.489 3.960 0.000 0.000 0.350 183 G C 1.110 175.961 174.900 -0.083 0.000 1.250 183 G CA 2.078 47.120 45.100 -0.097 0.000 0.978 183 G HN 0.559 nan 8.290 nan 0.000 0.551 184 S N 1.251 116.914 115.700 -0.061 0.000 2.561 184 S HA 0.405 4.875 4.470 0.000 0.000 0.225 184 S C 1.578 176.164 174.600 -0.024 0.000 0.977 184 S CA 1.031 59.201 58.200 -0.050 0.000 0.926 184 S CB -0.399 62.787 63.200 -0.023 0.000 0.769 184 S HN 1.785 nan 8.310 nan 0.000 0.533 185 G N 0.564 109.351 108.800 -0.021 0.000 2.732 185 G HA2 0.446 4.406 3.960 0.000 0.000 0.244 185 G HA3 0.446 4.406 3.960 0.000 0.000 0.244 185 G C 0.217 175.174 174.900 0.095 0.000 1.226 185 G CA -0.137 44.981 45.100 0.029 0.000 0.860 185 G HN 0.608 nan 8.290 nan 0.000 0.583 186 G N -2.038 106.876 108.800 0.190 0.000 2.441 186 G HA2 0.552 4.512 3.960 0.000 0.000 0.334 186 G HA3 0.552 4.512 3.960 0.000 0.000 0.334 186 G C -1.228 173.798 174.900 0.210 0.000 1.161 186 G CA -0.441 44.832 45.100 0.288 0.000 0.935 186 G HN 0.748 nan 8.290 nan 0.000 0.488 187 V N 0.800 120.861 119.914 0.245 0.000 2.656 187 V HA 0.409 4.529 4.120 0.000 0.000 0.307 187 V C -0.307 175.927 176.094 0.235 0.000 1.051 187 V CA -0.944 61.532 62.300 0.294 0.000 0.893 187 V CB 2.057 34.121 31.823 0.401 0.000 0.999 187 V HN 0.674 nan 8.190 nan 0.000 0.426 188 K N 3.574 124.098 120.400 0.207 0.000 2.299 188 K HA 0.497 4.817 4.320 0.000 0.000 0.268 188 K C -0.835 175.798 176.600 0.055 0.000 1.075 188 K CA -0.395 55.965 56.287 0.122 0.000 0.936 188 K CB 1.577 34.132 32.500 0.092 0.000 1.228 188 K HN 0.481 nan 8.250 nan 0.000 0.454 189 V N 2.872 122.809 119.914 0.038 0.000 2.530 189 V HA 0.155 4.275 4.120 0.000 0.000 0.282 189 V C 0.286 176.331 176.094 -0.082 0.000 1.048 189 V CA -0.155 62.077 62.300 -0.113 0.000 0.997 189 V CB 1.210 33.075 31.823 0.071 0.000 0.987 189 V HN 0.665 nan 8.190 nan 0.000 0.477 190 T N 6.174 120.596 114.554 -0.219 0.000 2.848 190 T HA 0.566 4.916 4.350 0.000 0.000 0.285 190 T C -0.484 174.081 174.700 -0.224 0.000 0.995 190 T CA -0.458 61.555 62.100 -0.146 0.000 0.970 190 T CB 1.309 70.119 68.868 -0.097 0.000 0.976 190 T HN 0.365 nan 8.240 nan 0.000 0.441 191 L N 3.827 124.910 121.223 -0.233 0.000 2.275 191 L HA 0.468 4.808 4.340 0.000 0.000 0.288 191 L C 0.150 176.886 176.870 -0.222 0.000 1.046 191 L CA -0.685 53.961 54.840 -0.324 0.000 0.805 191 L CB 0.665 42.446 42.059 -0.464 0.000 1.193 191 L HN 0.589 nan 8.230 nan 0.000 0.426 192 N N 4.776 123.366 118.700 -0.183 0.000 2.904 192 N HA 0.203 4.943 4.740 0.000 0.000 0.257 192 N C -2.128 173.245 175.510 -0.227 0.000 1.363 192 N CA -1.243 51.688 53.050 -0.198 0.000 0.856 192 N CB 1.624 40.058 38.487 -0.088 0.000 1.166 192 N HN 0.264 nan 8.380 nan 0.000 0.499 193 P HA -0.215 nan 4.420 nan 0.000 0.218 193 P C 1.089 178.335 177.300 -0.090 0.000 1.154 193 P CA 1.517 64.526 63.100 -0.152 0.000 0.872 193 P CB 0.273 31.810 31.700 -0.273 0.000 0.790 194 D N -1.024 119.258 120.400 -0.198 0.000 2.277 194 D HA -0.081 4.559 4.640 0.000 0.000 0.208 194 D C 1.687 177.577 176.300 -0.682 0.000 0.962 194 D CA 0.939 54.763 54.000 -0.293 0.000 0.865 194 D CB -0.801 39.937 40.800 -0.103 0.000 0.939 194 D HN 0.256 nan 8.370 nan 0.000 0.510 195 L N -1.450 119.443 121.223 -0.550 0.000 2.513 195 L HA 0.166 4.506 4.340 0.000 0.000 0.222 195 L C 0.258 176.749 176.870 -0.631 0.000 1.096 195 L CA -0.174 54.323 54.840 -0.572 0.000 0.857 195 L CB -0.407 41.493 42.059 -0.266 0.000 1.026 195 L HN -0.083 nan 8.230 nan 0.000 0.469 196 Y N -0.480 119.613 120.300 -0.344 0.000 3.790 196 Y HA -0.186 4.364 4.550 0.000 0.000 0.226 196 Y C -0.031 175.296 175.900 -0.955 0.000 1.257 196 Y CA -0.098 57.488 58.100 -0.857 0.000 1.765 196 Y CB -2.088 35.976 38.460 -0.659 0.000 1.552 196 Y HN 0.146 nan 8.280 nan 0.000 0.650 197 V N -2.849 116.887 119.914 -0.298 0.000 3.114 197 V HA 0.940 5.060 4.120 0.000 0.000 0.308 197 V C -0.050 176.093 176.094 0.082 0.000 1.168 197 V CA -0.314 61.947 62.300 -0.065 0.000 1.015 197 V CB 2.239 34.022 31.823 -0.067 0.000 1.050 197 V HN 0.177 nan 8.190 nan 0.000 0.433 198 T N -0.079 114.553 114.554 0.130 0.000 2.859 198 T HA 0.693 5.043 4.350 0.000 0.000 0.281 198 T C -0.137 174.486 174.700 -0.129 0.000 1.005 198 T CA -0.508 61.576 62.100 -0.027 0.000 1.025 198 T CB 1.486 70.416 68.868 0.102 0.000 0.977 198 T HN 0.912 nan 8.240 nan 0.000 0.458 199 T N 2.205 116.526 114.554 -0.388 0.000 2.829 199 T HA 0.584 4.934 4.350 0.000 0.000 0.280 199 T C -1.534 172.815 174.700 -0.584 0.000 0.999 199 T CA -0.465 61.454 62.100 -0.302 0.000 0.983 199 T CB 0.409 69.185 68.868 -0.154 0.000 0.968 199 T HN 0.547 nan 8.240 nan 0.000 0.446 200 Y N 1.123 121.315 120.300 -0.181 0.000 2.391 200 Y HA 0.606 5.156 4.550 0.000 0.000 0.341 200 Y C 0.587 176.402 175.900 -0.142 0.000 0.965 200 Y CA -0.848 57.127 58.100 -0.208 0.000 1.067 200 Y CB 2.255 40.414 38.460 -0.501 0.000 1.199 200 Y HN 0.450 nan 8.280 nan 0.000 0.450 201 T N 1.644 116.363 114.554 0.275 0.000 2.900 201 T HA 0.605 4.955 4.350 0.000 0.000 0.295 201 T C -1.077 173.916 174.700 0.488 0.000 1.044 201 T CA -0.961 61.366 62.100 0.379 0.000 0.995 201 T CB 1.585 70.567 68.868 0.190 0.000 1.072 201 T HN 0.445 nan 8.240 nan 0.000 0.473 202 S N 1.579 117.529 115.700 0.416 0.000 2.417 202 S HA 0.550 5.020 4.470 0.000 0.000 0.189 202 S C 0.345 175.019 174.600 0.123 0.000 1.005 202 S CA 0.526 58.850 58.200 0.205 0.000 1.116 202 S CB -0.482 62.737 63.200 0.032 0.000 1.343 202 S HN 1.473 nan 8.310 nan 0.000 0.406 203 G N 4.269 113.133 108.800 0.106 0.000 2.527 203 G HA2 -0.241 3.719 3.960 0.000 0.000 0.262 203 G HA3 -0.241 3.719 3.960 0.000 0.000 0.262 203 G C 0.290 175.244 174.900 0.091 0.000 1.153 203 G CA 0.478 45.623 45.100 0.074 0.000 0.954 203 G HN 0.629 nan 8.290 nan 0.000 0.552 204 E N 1.131 121.378 120.200 0.080 0.000 2.447 204 E HA 0.477 4.827 4.350 0.000 0.000 0.195 204 E C 1.239 177.913 176.600 0.123 0.000 1.028 204 E CA 0.407 56.857 56.400 0.084 0.000 0.876 204 E CB 0.428 30.162 29.700 0.058 0.000 0.885 204 E HN 0.808 nan 8.360 nan 0.000 0.500 205 A N 1.200 124.118 122.820 0.162 0.000 2.331 205 A HA 0.488 4.808 4.320 0.000 0.000 0.283 205 A C 0.129 178.003 177.584 0.484 0.000 1.142 205 A CA -0.665 51.535 52.037 0.272 0.000 0.812 205 A CB 0.166 19.287 19.000 0.201 0.000 1.074 205 A HN 0.391 nan 8.150 nan 0.000 0.497 206 C N 1.146 120.724 119.300 0.463 0.000 3.336 206 C HA 0.944 5.404 4.460 0.000 0.000 0.352 206 C C -1.297 173.615 174.990 -0.130 0.000 1.567 206 C CA -0.823 58.358 59.018 0.271 0.000 1.328 206 C CB 0.706 28.512 27.740 0.111 0.000 1.922 206 C HN 1.382 nan 8.230 nan 0.000 0.439 207 L N 1.390 122.353 121.223 -0.434 0.000 2.643 207 L HA 0.692 5.032 4.340 0.000 0.000 0.257 207 L C -0.373 176.385 176.870 -0.187 0.000 0.922 207 L CA 0.466 55.004 54.840 -0.505 0.000 0.909 207 L CB 2.165 43.515 42.059 -1.182 0.000 1.424 207 L HN 1.297 nan 8.230 nan 0.000 0.422 208 T N 2.608 117.107 114.554 -0.092 0.000 2.861 208 T HA 0.810 5.160 4.350 0.000 0.000 0.287 208 T C -0.827 173.885 174.700 0.021 0.000 1.003 208 T CA -0.655 61.450 62.100 0.009 0.000 0.977 208 T CB 1.228 70.085 68.868 -0.018 0.000 0.996 208 T HN 0.541 nan 8.240 nan 0.000 0.448 209 L N 2.755 124.041 121.223 0.106 0.000 2.362 209 L HA 0.545 4.885 4.340 0.000 0.000 0.275 209 L C -0.331 176.600 176.870 0.102 0.000 0.998 209 L CA -1.160 53.733 54.840 0.089 0.000 0.820 209 L CB 1.749 43.878 42.059 0.117 0.000 1.270 209 L HN 0.662 nan 8.230 nan 0.000 0.415 210 D N 1.732 122.163 120.400 0.051 0.000 2.312 210 D HA 0.434 5.074 4.640 0.000 0.000 0.248 210 D C -1.021 175.337 176.300 0.098 0.000 1.086 210 D CA 0.273 54.278 54.000 0.008 0.000 0.948 210 D CB 1.876 42.665 40.800 -0.019 0.000 1.162 210 D HN 0.377 nan 8.370 nan 0.000 0.446 211 Y N -2.092 118.236 120.300 0.046 0.000 2.544 211 Y HA 0.355 4.905 4.550 0.000 0.000 0.342 211 Y C -0.712 175.181 175.900 -0.013 0.000 1.062 211 Y CA -1.392 56.723 58.100 0.024 0.000 1.023 211 Y CB 1.038 39.518 38.460 0.034 0.000 1.308 211 Y HN 0.081 nan 8.280 nan 0.000 0.457 212 K N 4.282 124.797 120.400 0.192 0.000 2.339 212 K HA 0.424 4.745 4.320 0.000 0.000 0.286 212 K C -2.674 174.010 176.600 0.140 0.000 1.050 212 K CA -1.605 54.708 56.287 0.043 0.000 0.956 212 K CB 0.599 33.115 32.500 0.028 0.000 0.990 212 K HN 0.488 nan 8.250 nan 0.000 0.475 213 P HA 0.126 nan 4.420 nan 0.000 0.272 213 P C -0.941 176.337 177.300 -0.037 0.000 1.230 213 P CA -0.183 62.908 63.100 -0.015 0.000 0.788 213 P CB 0.648 32.102 31.700 -0.410 0.000 0.949 214 L N 0.584 121.795 121.223 -0.020 0.000 2.388 214 L HA 0.326 4.666 4.340 0.000 0.000 0.264 214 L C 1.007 177.846 176.870 -0.052 0.000 0.998 214 L CA -0.459 54.346 54.840 -0.059 0.000 0.817 214 L CB 2.090 44.090 42.059 -0.100 0.000 1.338 214 L HN 0.246 nan 8.230 nan 0.000 0.414 215 S N 0.344 116.012 115.700 -0.053 0.000 2.446 215 S HA -0.015 4.456 4.470 0.000 0.000 0.225 215 S C 0.702 175.278 174.600 -0.041 0.000 1.016 215 S CA 0.028 58.206 58.200 -0.037 0.000 0.943 215 S CB 0.043 63.224 63.200 -0.032 0.000 0.786 215 S HN 0.498 nan 8.310 nan 0.000 0.508 216 V N 1.043 120.919 119.914 -0.063 0.000 3.332 216 V HA 0.545 4.665 4.120 0.000 0.000 0.305 216 V C 0.858 176.916 176.094 -0.059 0.000 1.114 216 V CA -0.565 61.695 62.300 -0.067 0.000 1.194 216 V CB -0.436 31.326 31.823 -0.102 0.000 1.027 216 V HN 0.222 nan 8.190 nan 0.000 0.492 217 G N 1.545 110.325 108.800 -0.033 0.000 2.599 217 G HA2 0.472 4.432 3.960 0.000 0.000 0.264 217 G HA3 0.472 4.432 3.960 0.000 0.000 0.264 217 G C -1.757 173.129 174.900 -0.024 0.000 1.200 217 G CA -0.773 44.326 45.100 -0.001 0.000 0.896 217 G HN 0.675 nan 8.290 nan 0.000 0.536 218 P HA -0.117 nan 4.420 nan 0.000 0.215 218 P C 0.862 178.073 177.300 -0.148 0.000 1.153 218 P CA 1.159 64.188 63.100 -0.117 0.000 0.853 218 P CB 0.022 31.618 31.700 -0.174 0.000 0.788 219 Y N -0.588 119.671 120.300 -0.068 0.000 2.616 219 Y HA -0.017 4.533 4.550 0.000 0.000 0.296 219 Y C 1.962 177.819 175.900 -0.072 0.000 1.154 219 Y CA 0.807 58.875 58.100 -0.053 0.000 1.325 219 Y CB -0.711 37.727 38.460 -0.035 0.000 1.007 219 Y HN 0.097 nan 8.280 nan 0.000 0.542 220 E N -0.339 119.874 120.200 0.021 0.000 2.474 220 E HA 0.248 4.598 4.350 0.000 0.000 0.194 220 E C 0.561 177.067 176.600 -0.157 0.000 1.041 220 E CA -0.010 56.362 56.400 -0.047 0.000 0.874 220 E CB 0.314 29.984 29.700 -0.050 0.000 0.914 220 E HN 0.274 nan 8.360 nan 0.000 0.498 221 A N -0.206 122.446 122.820 -0.280 0.000 2.313 221 A HA 0.534 4.854 4.320 0.000 0.000 0.323 221 A C -0.405 176.897 177.584 -0.469 0.000 1.133 221 A CA -0.656 51.030 52.037 -0.584 0.000 0.847 221 A CB 0.190 18.531 19.000 -1.097 0.000 1.308 221 A HN 0.296 nan 8.150 nan 0.000 0.475 222 F N -0.526 119.399 119.950 -0.043 0.000 3.048 222 F HA -0.264 4.263 4.527 0.000 0.000 0.269 222 F C 1.617 177.395 175.800 -0.036 0.000 0.960 222 F CA 0.800 58.773 58.000 -0.044 0.000 0.909 222 F CB -2.075 36.889 39.000 -0.060 0.000 0.837 222 F HN 0.676 nan 8.300 nan 0.000 0.768 223 T N -2.444 112.144 114.554 0.057 0.000 3.144 223 T HA 0.549 4.899 4.350 0.000 0.000 0.249 223 T C 0.965 175.691 174.700 0.043 0.000 1.089 223 T CA 0.333 62.459 62.100 0.043 0.000 0.989 223 T CB 0.698 69.575 68.868 0.016 0.000 0.992 223 T HN 0.724 nan 8.240 nan 0.000 0.540 224 G N 1.017 109.851 108.800 0.056 0.000 2.815 224 G HA2 0.615 4.575 3.960 0.000 0.000 0.305 224 G HA3 0.615 4.575 3.960 0.000 0.000 0.305 224 G C -3.049 171.879 174.900 0.046 0.000 1.277 224 G CA -1.351 43.773 45.100 0.041 0.000 0.795 224 G HN 0.063 nan 8.290 nan 0.000 0.528 225 P HA 0.322 nan 4.420 nan 0.000 0.266 225 P C 0.196 177.520 177.300 0.041 0.000 1.195 225 P CA -0.138 62.975 63.100 0.022 0.000 0.768 225 P CB 1.081 32.789 31.700 0.014 0.000 0.838 226 V N -0.425 119.506 119.914 0.030 0.000 3.234 226 V HA 0.941 5.061 4.120 0.000 0.000 0.317 226 V C -0.465 175.640 176.094 0.018 0.000 1.147 226 V CA -1.368 60.959 62.300 0.046 0.000 1.037 226 V CB 1.498 33.329 31.823 0.013 0.000 1.148 226 V HN 0.552 nan 8.190 nan 0.000 0.455 227 A N 0.576 123.409 122.820 0.023 0.000 2.335 227 A HA 0.600 4.920 4.320 0.000 0.000 0.304 227 A C 0.577 178.155 177.584 -0.010 0.000 1.118 227 A CA -0.354 51.688 52.037 0.008 0.000 0.757 227 A CB 1.291 20.305 19.000 0.024 0.000 1.188 227 A HN 1.051 nan 8.150 nan 0.000 0.460 228 K N 2.061 122.448 120.400 -0.023 0.000 2.442 228 K HA 0.037 4.357 4.320 0.000 0.000 0.198 228 K C 1.516 178.105 176.600 -0.018 0.000 1.042 228 K CA 1.219 57.486 56.287 -0.033 0.000 0.958 228 K CB -0.249 32.230 32.500 -0.035 0.000 0.766 228 K HN 0.633 nan 8.250 nan 0.000 0.474 229 A N 1.882 124.699 122.820 -0.006 0.000 1.929 229 A HA -0.272 4.048 4.320 0.000 0.000 0.221 229 A C 1.212 178.799 177.584 0.005 0.000 1.211 229 A CA 2.072 54.110 52.037 0.001 0.000 0.657 229 A CB -0.503 18.502 19.000 0.009 0.000 0.827 229 A HN 0.774 nan 8.150 nan 0.000 0.462 230 Q N -2.221 117.586 119.800 0.012 0.000 2.511 230 Q HA 0.485 4.825 4.340 0.000 0.000 0.289 230 Q C -2.096 173.920 176.000 0.027 0.000 1.021 230 Q CA -1.036 54.779 55.803 0.020 0.000 0.785 230 Q CB 0.930 29.685 28.738 0.029 0.000 1.472 230 Q HN 0.148 nan 8.270 nan 0.000 0.411 231 D N 1.377 121.802 120.400 0.041 0.000 2.336 231 D HA 0.364 5.004 4.640 0.000 0.000 0.249 231 D C -0.825 175.548 176.300 0.120 0.000 1.213 231 D CA 0.101 54.139 54.000 0.064 0.000 0.870 231 D CB 1.438 42.291 40.800 0.088 0.000 1.076 231 D HN 0.277 nan 8.370 nan 0.000 0.483 232 V N 1.357 121.344 119.914 0.123 0.000 2.656 232 V HA 0.788 4.908 4.120 0.000 0.000 0.307 232 V C 0.556 176.761 176.094 0.185 0.000 1.051 232 V CA -0.860 61.561 62.300 0.202 0.000 0.893 232 V CB 2.292 34.273 31.823 0.264 0.000 0.999 232 V HN 0.575 nan 8.190 nan 0.000 0.426 233 G N 2.152 110.974 108.800 0.036 0.000 2.638 233 G HA2 0.688 4.648 3.960 0.000 0.000 0.302 233 G HA3 0.688 4.648 3.960 0.000 0.000 0.302 233 G C -0.882 173.875 174.900 -0.238 0.000 1.365 233 G CA -0.311 44.585 45.100 -0.340 0.000 0.987 233 G HN 1.099 nan 8.290 nan 0.000 0.495 234 A N 1.997 124.713 122.820 -0.173 0.000 2.644 234 A HA 0.648 4.968 4.320 0.000 0.000 0.343 234 A C -0.429 177.058 177.584 -0.161 0.000 1.324 234 A CA -0.428 51.520 52.037 -0.148 0.000 0.846 234 A CB 0.547 19.440 19.000 -0.178 0.000 1.128 234 A HN 0.786 nan 8.150 nan 0.000 0.484 235 V N 2.244 122.060 119.914 -0.162 0.000 2.483 235 V HA 0.364 4.484 4.120 0.000 0.000 0.295 235 V C 0.903 176.946 176.094 -0.086 0.000 1.035 235 V CA 0.033 62.233 62.300 -0.165 0.000 0.896 235 V CB 1.488 33.197 31.823 -0.191 0.000 0.986 235 V HN 1.017 nan 8.190 nan 0.000 0.447 236 E N 3.317 123.464 120.200 -0.089 0.000 2.539 236 E HA 0.619 4.969 4.350 0.000 0.000 0.215 236 E C 0.277 176.844 176.600 -0.055 0.000 0.965 236 E CA 0.291 56.663 56.400 -0.048 0.000 1.019 236 E CB 1.139 30.829 29.700 -0.017 0.000 1.059 236 E HN 0.716 nan 8.360 nan 0.000 0.496 237 A N 0.628 123.387 122.820 -0.101 0.000 2.609 237 A HA 0.460 4.780 4.320 0.000 0.000 0.291 237 A C -1.490 175.996 177.584 -0.162 0.000 1.096 237 A CA -0.801 51.188 52.037 -0.080 0.000 0.684 237 A CB 0.836 19.836 19.000 -0.000 0.000 1.282 237 A HN 0.289 nan 8.150 nan 0.000 0.412 238 H N 0.077 119.122 119.070 -0.043 0.000 2.548 238 H HA 0.562 5.118 4.556 0.000 0.000 0.331 238 H C -0.373 174.932 175.328 -0.039 0.000 1.093 238 H CA 0.476 56.491 56.048 -0.054 0.000 1.367 238 H CB 1.338 31.076 29.762 -0.041 0.000 1.455 238 H HN 0.819 nan 8.280 nan 0.000 0.519 239 V N 0.198 120.144 119.914 0.054 0.000 3.204 239 V HA 0.385 4.505 4.120 0.000 0.000 0.298 239 V C -0.781 175.340 176.094 0.045 0.000 1.328 239 V CA -1.026 61.307 62.300 0.056 0.000 1.035 239 V CB 1.887 33.751 31.823 0.069 0.000 1.095 239 V HN 0.395 nan 8.190 nan 0.000 0.442 240 V N 0.932 120.882 119.914 0.061 0.000 2.376 240 V HA 0.525 4.645 4.120 0.000 0.000 0.287 240 V C -0.081 176.062 176.094 0.082 0.000 1.015 240 V CA -0.219 62.115 62.300 0.055 0.000 0.834 240 V CB 1.140 32.987 31.823 0.040 0.000 1.001 240 V HN 1.138 nan 8.190 nan 0.000 0.428 241 C N 2.757 122.121 119.300 0.107 0.000 2.397 241 C HA 0.776 5.236 4.460 0.000 0.000 0.343 241 C C 0.708 175.760 174.990 0.103 0.000 1.188 241 C CA -0.411 58.678 59.018 0.117 0.000 1.992 241 C CB 1.621 29.451 27.740 0.150 0.000 2.358 241 C HN 0.818 nan 8.230 nan 0.000 0.518 242 S N 1.134 116.895 115.700 0.102 0.000 2.659 242 S HA 0.753 5.223 4.470 0.000 0.000 0.312 242 S C -0.603 174.083 174.600 0.143 0.000 1.114 242 S CA -0.403 57.864 58.200 0.113 0.000 1.063 242 S CB 0.573 63.818 63.200 0.076 0.000 0.996 242 S HN 0.916 nan 8.310 nan 0.000 0.478 243 V N 2.134 122.156 119.914 0.179 0.000 3.126 243 V HA 1.018 5.138 4.120 0.000 0.000 0.314 243 V C 0.021 176.261 176.094 0.244 0.000 1.138 243 V CA -1.183 61.230 62.300 0.189 0.000 1.034 243 V CB 1.205 33.091 31.823 0.105 0.000 1.075 243 V HN 0.965 nan 8.190 nan 0.000 0.442 244 A N 0.804 123.697 122.820 0.121 0.000 2.362 244 A HA 0.761 5.081 4.320 0.000 0.000 0.276 244 A C 1.413 178.980 177.584 -0.028 0.000 1.153 244 A CA 0.145 52.116 52.037 -0.110 0.000 0.813 244 A CB 0.647 19.445 19.000 -0.336 0.000 1.081 244 A HN 2.063 nan 8.150 nan 0.000 0.507 245 A N 2.638 125.449 122.820 -0.015 0.000 1.892 245 A HA -0.226 4.094 4.320 0.000 0.000 0.218 245 A C 1.638 179.206 177.584 -0.028 0.000 1.188 245 A CA 2.395 54.435 52.037 0.006 0.000 0.631 245 A CB -0.856 18.116 19.000 -0.047 0.000 0.822 245 A HN 0.953 nan 8.150 nan 0.000 0.447 246 D N -0.424 119.935 120.400 -0.067 0.000 2.123 246 D HA -0.127 4.513 4.640 0.000 0.000 0.196 246 D C 1.803 178.077 176.300 -0.043 0.000 0.992 246 D CA 1.763 55.730 54.000 -0.054 0.000 0.833 246 D CB -0.795 39.968 40.800 -0.062 0.000 0.954 246 D HN 0.315 nan 8.370 nan 0.000 0.455 247 S N -0.287 115.381 115.700 -0.054 0.000 2.382 247 S HA -0.079 4.391 4.470 0.000 0.000 0.228 247 S C 1.680 176.246 174.600 -0.056 0.000 1.027 247 S CA 0.707 58.872 58.200 -0.058 0.000 0.991 247 S CB -0.442 62.725 63.200 -0.054 0.000 0.823 247 S HN 0.267 nan 8.310 nan 0.000 0.469 248 L N 2.025 123.235 121.223 -0.021 0.000 2.017 248 L HA -0.014 4.326 4.340 0.000 0.000 0.208 248 L C 2.336 179.200 176.870 -0.010 0.000 1.073 248 L CA 1.945 56.786 54.840 0.001 0.000 0.745 248 L CB -1.112 40.992 42.059 0.075 0.000 0.894 248 L HN 0.240 nan 8.230 nan 0.000 0.432 249 A N -0.572 122.245 122.820 -0.005 0.000 1.902 249 A HA -0.068 4.252 4.320 0.000 0.000 0.217 249 A C 2.449 180.018 177.584 -0.024 0.000 1.181 249 A CA 1.823 53.857 52.037 -0.006 0.000 0.623 249 A CB -1.174 17.822 19.000 -0.007 0.000 0.818 249 A HN 0.581 nan 8.150 nan 0.000 0.443 250 A N -0.007 122.786 122.820 -0.045 0.000 1.858 250 A HA 0.140 4.460 4.320 0.000 0.000 0.216 250 A C 2.553 180.054 177.584 -0.138 0.000 1.190 250 A CA 2.281 54.265 52.037 -0.090 0.000 0.617 250 A CB -1.203 17.705 19.000 -0.153 0.000 0.827 250 A HN 1.112 nan 8.150 nan 0.000 0.443 251 A N -0.217 122.524 122.820 -0.132 0.000 1.892 251 A HA -0.139 4.181 4.320 0.000 0.000 0.218 251 A C 2.194 179.731 177.584 -0.079 0.000 1.188 251 A CA 1.701 53.663 52.037 -0.123 0.000 0.631 251 A CB -0.748 18.183 19.000 -0.116 0.000 0.822 251 A HN 0.494 nan 8.150 nan 0.000 0.447 252 L N -0.735 120.455 121.223 -0.056 0.000 2.083 252 L HA -0.172 4.168 4.340 0.000 0.000 0.209 252 L C 2.947 179.810 176.870 -0.011 0.000 1.083 252 L CA 1.552 56.369 54.840 -0.037 0.000 0.752 252 L CB -0.399 41.642 42.059 -0.031 0.000 0.899 252 L HN 0.551 nan 8.230 nan 0.000 0.433 253 S N 0.010 115.711 115.700 0.001 0.000 2.345 253 S HA -0.092 4.378 4.470 0.000 0.000 0.219 253 S C 2.026 176.706 174.600 0.133 0.000 1.031 253 S CA 0.764 58.995 58.200 0.053 0.000 0.984 253 S CB -0.170 63.048 63.200 0.030 0.000 0.874 253 S HN 0.275 nan 8.310 nan 0.000 0.451 254 L N 0.955 122.203 121.223 0.041 0.000 2.013 254 L HA -0.181 4.159 4.340 0.000 0.000 0.212 254 L C 2.428 179.384 176.870 0.143 0.000 1.073 254 L CA 1.307 56.194 54.840 0.078 0.000 0.753 254 L CB -0.710 41.303 42.059 -0.076 0.000 0.890 254 L HN 0.453 nan 8.230 nan 0.000 0.432 255 C N -0.675 118.644 119.300 0.032 0.000 2.573 255 C HA 0.044 4.504 4.460 0.000 0.000 0.273 255 C C 1.601 176.563 174.990 -0.046 0.000 1.346 255 C CA -0.339 58.669 59.018 -0.017 0.000 1.702 255 C CB -1.256 26.450 27.740 -0.056 0.000 1.751 255 C HN 0.230 nan 8.230 nan 0.000 0.583 256 R N 1.737 122.222 120.500 -0.025 0.000 3.050 256 R HA 0.385 4.725 4.340 0.000 0.000 0.275 256 R C -0.757 175.420 176.300 -0.204 0.000 1.373 256 R CA -0.124 55.930 56.100 -0.076 0.000 1.612 256 R CB -0.292 29.990 30.300 -0.030 0.000 1.218 256 R HN 0.483 nan 8.270 nan 0.000 0.621 257 I N 4.157 124.537 120.570 -0.316 0.000 2.452 257 I HA 0.158 4.328 4.170 0.000 0.000 0.287 257 I C -1.878 174.064 176.117 -0.292 0.000 1.079 257 I CA -1.900 59.066 61.300 -0.555 0.000 1.387 257 I CB 0.937 38.711 38.000 -0.377 0.000 1.404 257 I HN 0.050 nan 8.210 nan 0.000 0.522 258 P HA -0.075 nan 4.420 nan 0.000 0.262 258 P C 0.387 177.634 177.300 -0.088 0.000 1.182 258 P CA 0.485 63.515 63.100 -0.116 0.000 0.761 258 P CB 0.639 32.297 31.700 -0.070 0.000 0.795 259 A N 1.759 124.542 122.820 -0.062 0.000 2.829 259 A HA -0.221 4.099 4.320 0.000 0.000 0.267 259 A C 0.947 178.501 177.584 -0.050 0.000 1.370 259 A CA 1.771 53.781 52.037 -0.045 0.000 0.900 259 A CB -2.288 16.695 19.000 -0.029 0.000 1.044 259 A HN 0.364 nan 8.150 nan 0.000 0.691 260 V N -1.721 118.151 119.914 -0.071 0.000 3.415 260 V HA 0.324 4.444 4.120 0.000 0.000 0.204 260 V C 0.997 177.045 176.094 -0.076 0.000 1.365 260 V CA 1.276 63.534 62.300 -0.069 0.000 1.310 260 V CB 0.647 32.423 31.823 -0.080 0.000 1.231 260 V HN 1.443 nan 8.190 nan 0.000 0.538 261 S N -0.813 114.828 115.700 -0.098 0.000 2.667 261 S HA 0.839 5.309 4.470 0.000 0.000 0.292 261 S C -1.310 173.232 174.600 -0.097 0.000 1.126 261 S CA -0.568 57.575 58.200 -0.096 0.000 0.881 261 S CB 2.492 65.631 63.200 -0.102 0.000 1.132 261 S HN 0.244 nan 8.310 nan 0.000 0.492 262 V N 1.514 121.368 119.914 -0.100 0.000 2.888 262 V HA 0.628 4.748 4.120 0.000 0.000 0.309 262 V C -2.922 173.100 176.094 -0.120 0.000 1.114 262 V CA -2.281 59.958 62.300 -0.102 0.000 0.940 262 V CB 2.442 34.205 31.823 -0.101 0.000 1.021 262 V HN 0.878 nan 8.190 nan 0.000 0.426 263 P HA 0.424 nan 4.420 nan 0.000 0.271 263 P C -1.067 176.136 177.300 -0.162 0.000 1.216 263 P CA 0.215 63.245 63.100 -0.118 0.000 0.771 263 P CB 0.424 32.072 31.700 -0.087 0.000 0.864 264 I N 3.483 123.946 120.570 -0.178 0.000 2.447 264 I HA 0.291 4.461 4.170 0.000 0.000 0.287 264 I C -0.234 175.789 176.117 -0.156 0.000 1.023 264 I CA -0.728 60.433 61.300 -0.232 0.000 1.083 264 I CB 1.413 39.225 38.000 -0.314 0.000 1.245 264 I HN 0.041 nan 8.210 nan 0.000 0.434 265 L N 6.653 127.811 121.223 -0.108 0.000 2.276 265 L HA 0.527 4.867 4.340 0.000 0.000 0.286 265 L C -0.037 176.751 176.870 -0.138 0.000 1.061 265 L CA -0.566 54.189 54.840 -0.141 0.000 0.807 265 L CB 0.804 42.833 42.059 -0.050 0.000 1.177 265 L HN 0.512 nan 8.230 nan 0.000 0.429 266 R N 3.212 123.539 120.500 -0.288 0.000 2.387 266 R HA 0.534 4.875 4.340 0.000 0.000 0.314 266 R C -1.400 174.623 176.300 -0.462 0.000 0.958 266 R CA -0.586 55.350 56.100 -0.272 0.000 0.846 266 R CB 1.679 31.824 30.300 -0.259 0.000 1.147 266 R HN 0.276 nan 8.270 nan 0.000 0.447 267 F N 2.596 122.333 119.950 -0.356 0.000 2.436 267 F HA 0.402 4.929 4.527 0.000 0.000 0.340 267 F C -0.179 175.376 175.800 -0.409 0.000 1.113 267 F CA -0.734 57.120 58.000 -0.243 0.000 1.022 267 F CB 0.868 39.779 39.000 -0.148 0.000 1.128 267 F HN 0.334 nan 8.300 nan 0.000 0.466 268 Y N 1.096 121.452 120.300 0.094 0.000 2.487 268 Y HA 0.392 4.942 4.550 0.000 0.000 0.337 268 Y C 1.451 177.400 175.900 0.081 0.000 1.076 268 Y CA -1.104 57.035 58.100 0.064 0.000 1.115 268 Y CB 1.434 39.908 38.460 0.022 0.000 1.235 268 Y HN 0.543 nan 8.280 nan 0.000 0.468 269 R N 0.381 121.021 120.500 0.232 0.000 2.170 269 R HA -0.182 4.158 4.340 0.000 0.000 0.242 269 R C 1.629 178.015 176.300 0.143 0.000 1.145 269 R CA 1.964 58.157 56.100 0.156 0.000 0.984 269 R CB -0.106 30.273 30.300 0.133 0.000 0.869 269 R HN 0.831 nan 8.270 nan 0.000 0.455 270 S N -1.994 113.804 115.700 0.162 0.000 2.489 270 S HA 0.115 4.585 4.470 0.000 0.000 0.228 270 S C 1.411 176.081 174.600 0.117 0.000 0.995 270 S CA 0.635 58.905 58.200 0.117 0.000 0.934 270 S CB 0.619 63.873 63.200 0.090 0.000 0.771 270 S HN 0.592 nan 8.310 nan 0.000 0.522 271 G N 0.828 109.717 108.800 0.148 0.000 2.316 271 G HA2 -0.162 3.798 3.960 0.000 0.000 0.203 271 G HA3 -0.162 3.798 3.960 0.000 0.000 0.203 271 G C 0.064 175.040 174.900 0.127 0.000 0.999 271 G CA -0.209 44.971 45.100 0.133 0.000 0.649 271 G HN 0.513 nan 8.290 nan 0.000 0.489 272 I N 1.906 122.552 120.570 0.128 0.000 2.752 272 I HA 0.295 4.465 4.170 0.000 0.000 0.287 272 I C 0.607 176.777 176.117 0.089 0.000 1.188 272 I CA 0.470 61.812 61.300 0.069 0.000 1.427 272 I CB 0.635 38.626 38.000 -0.016 0.000 1.365 272 I HN 0.055 nan 8.210 nan 0.000 0.585 273 I N 5.196 125.729 120.570 -0.063 0.000 2.465 273 I HA 0.481 4.651 4.170 0.000 0.000 0.291 273 I C -0.196 175.822 176.117 -0.164 0.000 1.014 273 I CA -0.530 60.647 61.300 -0.204 0.000 1.093 273 I CB 1.881 39.656 38.000 -0.376 0.000 1.267 273 I HN 0.587 nan 8.210 nan 0.000 0.431 274 A N 6.571 129.338 122.820 -0.087 0.000 2.303 274 A HA 0.735 5.055 4.320 0.000 0.000 0.320 274 A C -0.756 176.747 177.584 -0.136 0.000 1.192 274 A CA -0.488 51.502 52.037 -0.079 0.000 0.821 274 A CB 1.225 20.272 19.000 0.077 0.000 1.188 274 A HN 0.426 nan 8.150 nan 0.000 0.492 275 V N 3.809 123.637 119.914 -0.143 0.000 2.370 275 V HA 0.498 4.618 4.120 0.000 0.000 0.279 275 V C 0.269 176.298 176.094 -0.108 0.000 1.029 275 V CA -0.367 61.853 62.300 -0.133 0.000 0.870 275 V CB 0.932 32.681 31.823 -0.123 0.000 0.984 275 V HN 0.924 nan 8.190 nan 0.000 0.451 276 V N 2.344 122.196 119.914 -0.104 0.000 2.815 276 V HA 0.960 5.080 4.120 0.000 0.000 0.314 276 V C 0.263 176.297 176.094 -0.100 0.000 1.064 276 V CA -0.983 61.262 62.300 -0.092 0.000 0.952 276 V CB 1.855 33.632 31.823 -0.076 0.000 1.020 276 V HN 0.958 nan 8.190 nan 0.000 0.439 277 A N 2.959 125.723 122.820 -0.092 0.000 2.415 277 A HA 0.675 4.995 4.320 0.000 0.000 0.309 277 A C 0.746 178.270 177.584 -0.099 0.000 1.356 277 A CA 0.242 52.222 52.037 -0.094 0.000 0.998 277 A CB -0.558 18.390 19.000 -0.087 0.000 1.145 277 A HN 1.821 nan 8.150 nan 0.000 0.545 278 G N 2.992 111.724 108.800 -0.113 0.000 2.396 278 G HA2 0.451 4.411 3.960 0.000 0.000 0.292 278 G HA3 0.451 4.411 3.960 0.000 0.000 0.292 278 G C 0.078 174.927 174.900 -0.084 0.000 1.106 278 G CA -0.505 44.531 45.100 -0.106 0.000 1.055 278 G HN 0.739 nan 8.290 nan 0.000 0.424 279 L N 2.571 123.756 121.223 -0.064 0.000 2.499 279 L HA 0.099 4.439 4.340 0.000 0.000 0.273 279 L C 0.656 177.503 176.870 -0.038 0.000 1.195 279 L CA -0.131 54.677 54.840 -0.053 0.000 0.882 279 L CB 0.516 42.548 42.059 -0.045 0.000 1.133 279 L HN 0.279 nan 8.230 nan 0.000 0.483 280 L N 3.248 124.448 121.223 -0.040 0.000 2.371 280 L HA 0.119 4.460 4.340 0.000 0.000 0.272 280 L C 1.619 178.480 176.870 -0.016 0.000 1.124 280 L CA -0.251 54.572 54.840 -0.028 0.000 0.816 280 L CB 1.154 43.193 42.059 -0.033 0.000 1.129 280 L HN 0.670 nan 8.230 nan 0.000 0.448 281 T N 0.005 114.555 114.554 -0.006 0.000 2.699 281 T HA -0.235 4.115 4.350 0.000 0.000 0.268 281 T C 2.029 176.727 174.700 -0.004 0.000 1.036 281 T CA 1.919 64.018 62.100 -0.001 0.000 1.147 281 T CB -0.104 68.766 68.868 0.004 0.000 0.862 281 T HN 0.883 nan 8.240 nan 0.000 0.446 282 S N 2.053 117.749 115.700 -0.007 0.000 2.372 282 S HA -0.033 4.437 4.470 0.000 0.000 0.227 282 S C 1.304 175.899 174.600 -0.007 0.000 1.044 282 S CA 0.900 59.096 58.200 -0.007 0.000 1.050 282 S CB -0.709 62.486 63.200 -0.010 0.000 0.901 282 S HN 0.626 nan 8.310 nan 0.000 0.447 283 A N 1.504 124.316 122.820 -0.013 0.000 2.409 283 A HA 0.586 4.906 4.320 0.000 0.000 0.246 283 A C 1.194 178.774 177.584 -0.006 0.000 1.099 283 A CA 0.001 52.031 52.037 -0.012 0.000 0.789 283 A CB -0.814 18.173 19.000 -0.022 0.000 1.053 283 A HN 0.738 nan 8.150 nan 0.000 0.503 284 G N -1.096 107.703 108.800 -0.002 0.000 2.608 284 G HA2 0.253 4.213 3.960 0.000 0.000 0.212 284 G HA3 0.253 4.213 3.960 0.000 0.000 0.212 284 G C -0.053 174.848 174.900 0.002 0.000 1.572 284 G CA 0.380 45.482 45.100 0.003 0.000 1.064 284 G HN 0.679 nan 8.290 nan 0.000 0.556 285 D N 0.517 120.921 120.400 0.006 0.000 3.133 285 D HA 0.197 4.837 4.640 0.000 0.000 0.288 285 D C 0.404 176.707 176.300 0.005 0.000 1.346 285 D CA -0.202 53.802 54.000 0.007 0.000 0.934 285 D CB -0.396 40.412 40.800 0.013 0.000 1.042 285 D HN 0.078 nan 8.370 nan 0.000 0.506 286 L N 2.622 123.842 121.223 -0.005 0.000 2.584 286 L HA 0.091 4.431 4.340 0.000 0.000 0.272 286 L C -1.401 175.455 176.870 -0.024 0.000 1.195 286 L CA -0.821 54.012 54.840 -0.012 0.000 0.920 286 L CB 0.284 42.327 42.059 -0.028 0.000 1.173 286 L HN 0.046 nan 8.230 nan 0.000 0.489 287 P HA 0.114 nan 4.420 nan 0.000 0.225 287 P C -0.772 176.488 177.300 -0.067 0.000 1.768 287 P CA -0.145 62.948 63.100 -0.012 0.000 0.943 287 P CB 0.263 31.981 31.700 0.030 0.000 1.936 288 L N 1.219 122.370 121.223 -0.119 0.000 2.385 288 L HA 0.571 4.911 4.340 0.000 0.000 0.273 288 L C -0.902 175.842 176.870 -0.209 0.000 0.990 288 L CA -0.125 54.569 54.840 -0.244 0.000 0.821 288 L CB 1.950 43.807 42.059 -0.336 0.000 1.279 288 L HN -0.181 nan 8.230 nan 0.000 0.412 289 D N 5.726 125.986 120.400 -0.234 0.000 2.412 289 D HA 0.260 4.900 4.640 0.000 0.000 0.276 289 D C -0.939 175.242 176.300 -0.199 0.000 1.196 289 D CA -0.130 53.776 54.000 -0.157 0.000 0.905 289 D CB 1.567 42.319 40.800 -0.079 0.000 1.081 289 D HN 0.350 nan 8.370 nan 0.000 0.502 290 L N 1.936 123.024 121.223 -0.224 0.000 2.289 290 L HA 0.571 4.911 4.340 0.000 0.000 0.285 290 L C -0.337 176.476 176.870 -0.097 0.000 1.049 290 L CA -0.021 54.711 54.840 -0.180 0.000 0.804 290 L CB 1.155 43.111 42.059 -0.173 0.000 1.195 290 L HN 0.216 nan 8.230 nan 0.000 0.428 291 S N 3.212 118.872 115.700 -0.068 0.000 2.550 291 S HA 0.832 5.302 4.470 0.000 0.000 0.270 291 S C -1.292 173.260 174.600 -0.080 0.000 1.145 291 S CA -0.865 57.291 58.200 -0.073 0.000 0.852 291 S CB 1.576 64.735 63.200 -0.067 0.000 1.119 291 S HN 0.467 nan 8.310 nan 0.000 0.465 292 V N 2.166 122.015 119.914 -0.110 0.000 2.443 292 V HA 0.462 4.582 4.120 0.000 0.000 0.293 292 V C -0.638 175.338 176.094 -0.196 0.000 1.021 292 V CA -0.594 61.620 62.300 -0.143 0.000 0.848 292 V CB 1.312 33.046 31.823 -0.149 0.000 0.998 292 V HN 0.908 nan 8.190 nan 0.000 0.424 293 I N 5.605 126.012 120.570 -0.272 0.000 2.371 293 I HA 0.344 4.514 4.170 0.000 0.000 0.290 293 I C -0.361 175.389 176.117 -0.612 0.000 1.028 293 I CA -0.242 60.794 61.300 -0.441 0.000 1.345 293 I CB 1.093 38.761 38.000 -0.555 0.000 1.407 293 I HN 0.371 nan 8.210 nan 0.000 0.501 294 L N 7.127 128.064 121.223 -0.477 0.000 2.265 294 L HA 0.446 4.786 4.340 0.000 0.000 0.289 294 L C -0.247 176.408 176.870 -0.358 0.000 1.033 294 L CA -0.314 54.316 54.840 -0.350 0.000 0.814 294 L CB 0.374 42.332 42.059 -0.168 0.000 1.203 294 L HN 0.435 nan 8.230 nan 0.000 0.423 295 F N 0.999 120.955 119.950 0.011 0.000 2.352 295 F HA 0.119 4.646 4.527 0.000 0.000 0.304 295 F C 1.432 177.266 175.800 0.057 0.000 1.215 295 F CA -0.365 57.649 58.000 0.024 0.000 1.121 295 F CB 0.416 39.429 39.000 0.022 0.000 1.329 295 F HN 0.431 nan 8.300 nan 0.000 0.528 296 N N -0.480 118.396 118.700 0.293 0.000 2.482 296 N HA -0.072 4.668 4.740 0.000 0.000 0.220 296 N C -0.439 175.163 175.510 0.154 0.000 1.255 296 N CA -0.102 53.054 53.050 0.177 0.000 0.850 296 N CB -0.782 37.779 38.487 0.123 0.000 1.127 296 N HN 0.453 nan 8.380 nan 0.000 0.475 297 H N 0.110 119.249 119.070 0.116 0.000 3.223 297 H HA 0.100 4.656 4.556 0.000 0.000 0.287 297 H C -0.419 174.948 175.328 0.066 0.000 0.910 297 H CA 0.539 56.637 56.048 0.082 0.000 1.406 297 H CB 0.140 29.951 29.762 0.080 0.000 1.377 297 H HN 0.237 nan 8.280 nan 0.000 0.556 298 A N 4.116 126.629 122.820 -0.512 0.000 2.469 298 A HA 0.793 5.113 4.320 0.000 0.000 0.299 298 A C -0.656 176.663 177.584 -0.441 0.000 1.098 298 A CA -0.031 51.756 52.037 -0.417 0.000 0.737 298 A CB 1.537 20.447 19.000 -0.150 0.000 1.312 298 A HN 1.310 nan 8.150 nan 0.000 0.414 299 S N 0.000 115.549 115.700 -0.251 0.000 2.498 299 S HA 0.000 4.470 4.470 0.000 0.000 0.327 299 S CA 0.000 58.123 58.200 -0.128 0.000 1.107 299 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517