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 3he7_1_A DATA FIRST_RESID 8 DATA SEQUENCE YTFRCLQMSS FANRSWSRTD SVVWLGDLQT HRWSNDSATI SFTKPWSQGK DATA SEQUENCE LSNQQWEKLQ HMFQVYRVSF TRDIQELVKM XXXXXXXPIE IQLSAGCEMY DATA SEQUENCE XXXASESFLH VAFQGKYVVR FWGTSWQTVP GAPSWLDLPI KVLNADQGTS DATA SEQUENCE ATVQMLLNDT CPLFVRGLLE AGKSDLEKQE KPVAWLSSVP SSAHGHRQLV DATA SEQUENCE cHVSGFYPKP VWVMWMRGDQ EQQGTHRGDF LPNADETWYL QATLDVEAGE DATA SEQUENCE EAGLAcRVKH SSLGGQDIIL YWGXLHHILD AQKMVWNHRH HH 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.918 175.900 0.029 0.000 1.272 8 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 8 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 9 T N 4.563 119.247 114.554 0.217 0.000 2.771 9 T HA 0.423 4.773 4.350 0.000 0.000 0.281 9 T C -1.168 173.776 174.700 0.407 0.000 0.982 9 T CA -0.408 61.855 62.100 0.271 0.000 0.978 9 T CB 0.409 69.378 68.868 0.169 0.000 0.930 9 T HN 0.368 nan 8.240 nan 0.000 0.447 10 F N 4.237 124.378 119.950 0.318 0.000 2.415 10 F HA 0.598 5.125 4.527 0.000 0.000 0.348 10 F C 0.138 176.162 175.800 0.373 0.000 1.119 10 F CA -0.885 57.313 58.000 0.330 0.000 1.069 10 F CB 0.638 39.798 39.000 0.267 0.000 1.124 10 F HN 0.357 nan 8.300 nan 0.000 0.472 11 R N 5.379 125.736 120.500 -0.237 0.000 2.534 11 R HA 0.556 4.896 4.340 0.000 0.000 0.301 11 R C -1.643 174.493 176.300 -0.273 0.000 0.961 11 R CA -0.828 55.254 56.100 -0.030 0.000 0.871 11 R CB 1.686 32.134 30.300 0.247 0.000 1.170 11 R HN 0.632 nan 8.270 nan 0.000 0.446 12 C N 4.520 123.755 119.300 -0.107 0.000 2.281 12 C HA 0.498 4.958 4.460 0.000 0.000 0.323 12 C C -0.140 174.910 174.990 0.099 0.000 1.270 12 C CA -0.769 58.227 59.018 -0.037 0.000 1.559 12 C CB -0.100 27.635 27.740 -0.008 0.000 2.239 12 C HN 0.594 nan 8.230 nan 0.000 0.488 13 L N 3.834 125.131 121.223 0.124 0.000 2.325 13 L HA 0.541 4.881 4.340 0.000 0.000 0.281 13 L C -0.118 176.830 176.870 0.130 0.000 1.004 13 L CA -0.098 54.845 54.840 0.172 0.000 0.823 13 L CB 1.126 43.330 42.059 0.242 0.000 1.236 13 L HN 0.673 nan 8.230 nan 0.000 0.415 14 Q N 3.791 123.666 119.800 0.124 0.000 2.312 14 Q HA 0.654 4.994 4.340 0.000 0.000 0.263 14 Q C -1.369 174.676 176.000 0.076 0.000 0.995 14 Q CA -0.744 55.100 55.803 0.069 0.000 0.853 14 Q CB 2.167 30.921 28.738 0.027 0.000 1.300 14 Q HN 0.601 nan 8.270 nan 0.000 0.448 15 M N 2.064 121.688 119.600 0.041 0.000 2.142 15 M HA 0.370 4.851 4.480 0.000 0.000 0.299 15 M C -1.185 175.129 176.300 0.023 0.000 0.960 15 M CA -0.304 55.034 55.300 0.062 0.000 0.920 15 M CB 2.355 34.992 32.600 0.063 0.000 1.541 15 M HN 0.344 nan 8.290 nan 0.000 0.429 16 S N 1.392 117.146 115.700 0.091 0.000 2.552 16 S HA 0.570 5.040 4.470 0.000 0.000 0.314 16 S C -0.618 173.992 174.600 0.015 0.000 1.099 16 S CA -0.785 57.438 58.200 0.038 0.000 1.070 16 S CB 1.646 65.042 63.200 0.326 0.000 0.998 16 S HN 0.599 nan 8.310 nan 0.000 0.474 17 S N 2.466 118.070 115.700 -0.160 0.000 2.462 17 S HA 0.622 5.092 4.470 0.000 0.000 0.294 17 S C -1.041 173.407 174.600 -0.252 0.000 1.144 17 S CA -0.485 57.700 58.200 -0.024 0.000 1.088 17 S CB 0.171 63.468 63.200 0.162 0.000 1.009 17 S HN 0.561 nan 8.310 nan 0.000 0.484 18 F N 1.786 121.854 119.950 0.196 0.000 2.434 18 F HA 0.444 4.971 4.527 0.000 0.000 0.367 18 F C 0.897 176.811 175.800 0.190 0.000 1.093 18 F CA -0.795 57.319 58.000 0.190 0.000 1.085 18 F CB 0.939 40.004 39.000 0.108 0.000 1.322 18 F HN 0.724 nan 8.300 nan 0.000 0.452 19 A N 3.056 126.119 122.820 0.404 0.000 1.874 19 A HA 0.087 4.407 4.320 0.000 0.000 0.214 19 A C 0.571 178.247 177.584 0.153 0.000 1.189 19 A CA 1.576 53.722 52.037 0.182 0.000 0.615 19 A CB -0.343 18.639 19.000 -0.029 0.000 0.830 19 A HN 0.788 nan 8.150 nan 0.000 0.443 20 N N -3.354 115.480 118.700 0.223 0.000 3.364 20 N HA 0.241 4.981 4.740 0.000 0.000 0.294 20 N C 0.377 175.998 175.510 0.184 0.000 1.562 20 N CA -0.236 52.908 53.050 0.157 0.000 0.862 20 N CB 0.175 38.724 38.487 0.102 0.000 1.691 20 N HN 0.118 nan 8.380 nan 0.000 0.572 21 R N -0.523 120.050 120.500 0.121 0.000 2.159 21 R HA -0.086 4.254 4.340 0.000 0.000 0.237 21 R C 0.323 176.691 176.300 0.114 0.000 1.131 21 R CA 2.176 58.337 56.100 0.101 0.000 0.982 21 R CB -0.659 29.675 30.300 0.057 0.000 0.868 21 R HN 0.648 nan 8.270 nan 0.000 0.453 22 S N -2.335 113.445 115.700 0.133 0.000 2.539 22 S HA 0.119 4.589 4.470 0.000 0.000 0.221 22 S C -0.281 174.419 174.600 0.166 0.000 0.987 22 S CA -0.974 57.297 58.200 0.117 0.000 0.929 22 S CB -0.056 63.201 63.200 0.096 0.000 0.832 22 S HN 0.481 nan 8.310 nan 0.000 0.492 23 W N 2.681 123.994 121.300 0.023 0.000 2.619 23 W HA 0.661 5.321 4.660 0.000 0.000 0.327 23 W C -0.819 175.684 176.519 -0.026 0.000 1.027 23 W CA -0.151 57.190 57.345 -0.007 0.000 1.233 23 W CB 1.821 31.274 29.460 -0.012 0.000 1.370 23 W HN 0.234 nan 8.180 nan 0.000 0.453 24 S N 5.178 120.586 115.700 -0.488 0.000 2.547 24 S HA 0.837 5.307 4.470 0.000 0.000 0.270 24 S C -1.238 172.810 174.600 -0.921 0.000 1.150 24 S CA -1.238 56.608 58.200 -0.590 0.000 0.850 24 S CB 2.238 65.159 63.200 -0.464 0.000 1.118 24 S HN 0.742 nan 8.310 nan 0.000 0.461 25 R N -0.397 119.649 120.500 -0.756 0.000 2.643 25 R HA 0.773 5.113 4.340 0.000 0.000 0.269 25 R C -1.630 174.422 176.300 -0.414 0.000 1.037 25 R CA -0.660 55.096 56.100 -0.573 0.000 0.894 25 R CB 1.573 31.552 30.300 -0.535 0.000 1.238 25 R HN 0.892 nan 8.270 nan 0.000 0.459 26 T N -0.407 113.931 114.554 -0.360 0.000 2.949 26 T HA 0.422 4.772 4.350 0.000 0.000 0.300 26 T C -1.331 173.183 174.700 -0.310 0.000 0.988 26 T CA -0.717 61.209 62.100 -0.291 0.000 0.993 26 T CB 1.178 69.880 68.868 -0.276 0.000 0.984 26 T HN 0.668 nan 8.240 nan 0.000 0.442 27 D N 2.301 122.582 120.400 -0.198 0.000 2.248 27 D HA 0.687 5.327 4.640 0.000 0.000 0.246 27 D C -0.251 176.003 176.300 -0.078 0.000 1.027 27 D CA -0.476 53.429 54.000 -0.159 0.000 0.853 27 D CB 1.885 42.632 40.800 -0.089 0.000 1.243 27 D HN 0.739 nan 8.370 nan 0.000 0.462 28 S N -0.230 115.455 115.700 -0.025 0.000 2.632 28 S HA 0.865 5.335 4.470 0.000 0.000 0.289 28 S C -0.681 173.952 174.600 0.056 0.000 1.115 28 S CA -0.879 57.347 58.200 0.044 0.000 0.889 28 S CB 1.466 64.713 63.200 0.079 0.000 1.116 28 S HN 0.520 nan 8.310 nan 0.000 0.486 29 V N -1.890 118.043 119.914 0.032 0.000 3.078 29 V HA 0.961 5.082 4.120 0.000 0.000 0.311 29 V C -1.194 174.826 176.094 -0.124 0.000 1.138 29 V CA -0.880 61.374 62.300 -0.076 0.000 1.007 29 V CB 1.434 33.184 31.823 -0.123 0.000 1.045 29 V HN 0.890 nan 8.190 nan 0.000 0.432 30 V N 1.430 121.174 119.914 -0.284 0.000 2.577 30 V HA 0.546 4.666 4.120 0.000 0.000 0.303 30 V C -1.352 174.519 176.094 -0.372 0.000 1.042 30 V CA -0.304 61.871 62.300 -0.208 0.000 0.872 30 V CB 1.762 33.629 31.823 0.073 0.000 0.998 30 V HN 0.990 nan 8.190 nan 0.000 0.423 31 W N 4.740 126.008 121.300 -0.052 0.000 2.606 31 W HA 0.763 5.423 4.660 0.000 0.000 0.332 31 W C -0.608 175.958 176.519 0.078 0.000 1.052 31 W CA -0.723 56.646 57.345 0.041 0.000 1.223 31 W CB 1.830 31.332 29.460 0.069 0.000 1.383 31 W HN 0.399 nan 8.180 nan 0.000 0.524 32 L N 4.288 125.810 121.223 0.497 0.000 2.353 32 L HA 0.758 5.098 4.340 0.000 0.000 0.270 32 L C 0.533 177.730 176.870 0.544 0.000 1.003 32 L CA 0.645 55.818 54.840 0.555 0.000 0.862 32 L CB 0.333 42.749 42.059 0.594 0.000 1.221 32 L HN 0.793 nan 8.230 nan 0.000 0.430 33 G N 4.407 113.491 108.800 0.473 0.000 2.543 33 G HA2 -0.365 3.595 3.960 0.000 0.000 0.286 33 G HA3 -0.365 3.595 3.960 0.000 0.000 0.286 33 G C 0.180 175.255 174.900 0.292 0.000 1.153 33 G CA 0.516 45.806 45.100 0.317 0.000 0.968 33 G HN 0.923 nan 8.290 nan 0.000 0.544 34 D N 0.682 121.288 120.400 0.342 0.000 2.463 34 D HA 0.432 5.072 4.640 0.000 0.000 0.224 34 D C 0.665 177.303 176.300 0.563 0.000 1.174 34 D CA -0.098 54.135 54.000 0.388 0.000 0.829 34 D CB -0.017 41.075 40.800 0.487 0.000 0.993 34 D HN 0.549 nan 8.370 nan 0.000 0.497 35 L N 0.753 122.346 121.223 0.617 0.000 2.313 35 L HA 0.359 4.699 4.340 0.000 0.000 0.283 35 L C 0.107 177.249 176.870 0.452 0.000 1.013 35 L CA -0.980 54.176 54.840 0.526 0.000 0.816 35 L CB 2.274 44.593 42.059 0.433 0.000 1.236 35 L HN 0.005 nan 8.230 nan 0.000 0.419 36 Q N 1.131 120.987 119.800 0.094 0.000 2.304 36 Q HA 0.133 4.473 4.340 0.000 0.000 0.260 36 Q C 0.511 176.305 176.000 -0.344 0.000 0.965 36 Q CA 0.039 55.532 55.803 -0.517 0.000 0.898 36 Q CB 1.265 29.451 28.738 -0.921 0.000 1.196 36 Q HN 0.820 nan 8.270 nan 0.000 0.402 37 T N -0.068 114.274 114.554 -0.353 0.000 3.038 37 T HA 0.171 4.521 4.350 0.000 0.000 0.244 37 T C -0.088 174.182 174.700 -0.717 0.000 1.016 37 T CA 0.170 61.951 62.100 -0.532 0.000 1.098 37 T CB 0.090 68.747 68.868 -0.351 0.000 0.954 37 T HN 0.685 nan 8.240 nan 0.000 0.469 38 H N 0.114 119.094 119.070 -0.151 0.000 2.821 38 H HA 0.778 5.335 4.556 0.000 0.000 0.373 38 H C -0.731 174.519 175.328 -0.130 0.000 1.165 38 H CA -0.970 55.033 56.048 -0.076 0.000 1.154 38 H CB 1.847 31.626 29.762 0.028 0.000 1.765 38 H HN 0.125 nan 8.280 nan 0.000 0.549 39 R N 1.790 122.327 120.500 0.063 0.000 2.575 39 R HA 0.293 4.634 4.340 0.000 0.000 0.293 39 R C -1.880 174.521 176.300 0.167 0.000 0.983 39 R CA -0.870 55.257 56.100 0.045 0.000 0.887 39 R CB 1.478 31.771 30.300 -0.012 0.000 1.184 39 R HN 0.680 nan 8.270 nan 0.000 0.445 40 W N 4.249 125.509 121.300 -0.066 0.000 2.516 40 W HA 0.309 4.969 4.660 0.000 0.000 0.293 40 W C -0.962 175.515 176.519 -0.070 0.000 1.006 40 W CA -0.749 56.553 57.345 -0.072 0.000 1.483 40 W CB 1.405 30.808 29.460 -0.096 0.000 1.316 40 W HN 0.471 nan 8.180 nan 0.000 0.411 41 S N 3.123 118.863 115.700 0.066 0.000 2.565 41 S HA 0.024 4.494 4.470 0.000 0.000 0.276 41 S C 1.283 175.730 174.600 -0.255 0.000 1.326 41 S CA 0.142 58.289 58.200 -0.089 0.000 1.045 41 S CB 0.803 63.987 63.200 -0.027 0.000 0.918 41 S HN 0.585 nan 8.310 nan 0.000 0.505 42 N N 3.039 121.566 118.700 -0.289 0.000 2.272 42 N HA -0.140 4.600 4.740 0.000 0.000 0.185 42 N C 0.669 176.034 175.510 -0.242 0.000 1.014 42 N CA 1.869 54.712 53.050 -0.344 0.000 0.870 42 N CB -0.067 38.229 38.487 -0.317 0.000 0.975 42 N HN 0.643 nan 8.380 nan 0.000 0.433 43 D N -0.939 119.368 120.400 -0.155 0.000 2.219 43 D HA -0.056 4.584 4.640 0.000 0.000 0.205 43 D C 0.483 176.746 176.300 -0.061 0.000 0.970 43 D CA 0.714 54.656 54.000 -0.097 0.000 0.851 43 D CB -0.219 40.546 40.800 -0.059 0.000 0.943 43 D HN 0.112 nan 8.370 nan 0.000 0.488 44 S N -0.901 114.775 115.700 -0.040 0.000 2.508 44 S HA 0.567 5.038 4.470 0.000 0.000 0.284 44 S C 0.914 175.608 174.600 0.156 0.000 1.192 44 S CA -0.358 57.881 58.200 0.066 0.000 1.070 44 S CB 1.642 64.927 63.200 0.141 0.000 1.004 44 S HN 0.083 nan 8.310 nan 0.000 0.493 45 A N 3.443 126.367 122.820 0.174 0.000 1.975 45 A HA 0.212 4.533 4.320 0.000 0.000 0.215 45 A C 1.184 178.991 177.584 0.371 0.000 1.170 45 A CA 1.136 53.316 52.037 0.237 0.000 0.656 45 A CB -0.776 18.292 19.000 0.113 0.000 0.821 45 A HN 0.928 nan 8.150 nan 0.000 0.449 46 T N -1.848 112.845 114.554 0.231 0.000 2.895 46 T HA 0.667 5.018 4.350 0.000 0.000 0.283 46 T C -0.212 174.381 174.700 -0.178 0.000 1.014 46 T CA -0.670 61.422 62.100 -0.013 0.000 1.037 46 T CB 1.227 70.069 68.868 -0.043 0.000 1.006 46 T HN 0.133 nan 8.240 nan 0.000 0.468 47 I N 2.664 122.878 120.570 -0.593 0.000 2.556 47 I HA 0.180 4.350 4.170 0.000 0.000 0.284 47 I C 0.600 176.570 176.117 -0.246 0.000 1.114 47 I CA -0.121 60.846 61.300 -0.555 0.000 1.418 47 I CB 0.729 38.371 38.000 -0.597 0.000 1.394 47 I HN 0.665 nan 8.210 nan 0.000 0.552 48 S N 6.284 121.911 115.700 -0.121 0.000 2.508 48 S HA 0.485 4.955 4.470 0.000 0.000 0.284 48 S C -0.272 174.275 174.600 -0.089 0.000 1.192 48 S CA -0.632 57.474 58.200 -0.156 0.000 1.070 48 S CB 0.559 63.728 63.200 -0.052 0.000 1.004 48 S HN 0.259 nan 8.310 nan 0.000 0.493 49 F N 1.619 121.528 119.950 -0.068 0.000 2.471 49 F HA 0.204 4.731 4.527 0.000 0.000 0.353 49 F C 1.907 177.559 175.800 -0.246 0.000 1.113 49 F CA -0.535 57.342 58.000 -0.204 0.000 1.262 49 F CB 0.737 39.578 39.000 -0.265 0.000 1.146 49 F HN 0.659 nan 8.300 nan 0.000 0.578 50 T N -1.395 113.058 114.554 -0.167 0.000 3.132 50 T HA 0.361 4.712 4.350 0.000 0.000 0.274 50 T C -0.160 174.320 174.700 -0.367 0.000 1.011 50 T CA -0.377 61.581 62.100 -0.236 0.000 0.899 50 T CB 0.003 68.723 68.868 -0.246 0.000 1.089 50 T HN 0.437 nan 8.240 nan 0.000 0.543 51 K N 0.831 120.926 120.400 -0.508 0.000 2.551 51 K HA 0.535 4.855 4.320 0.000 0.000 0.269 51 K C -2.548 173.661 176.600 -0.652 0.000 0.949 51 K CA -2.043 53.798 56.287 -0.743 0.000 0.849 51 K CB 2.231 33.818 32.500 -1.523 0.000 1.411 51 K HN -0.369 nan 8.250 nan 0.000 0.432 52 P HA -0.137 nan 4.420 nan 0.000 0.219 52 P C 0.082 177.180 177.300 -0.336 0.000 1.146 52 P CA 1.102 64.021 63.100 -0.302 0.000 0.808 52 P CB 0.111 31.748 31.700 -0.106 0.000 0.779 53 W N -2.596 118.533 121.300 -0.285 0.000 3.223 53 W HA 0.431 5.091 4.660 0.000 0.000 0.389 53 W C 0.394 176.672 176.519 -0.402 0.000 1.118 53 W CA -0.279 56.878 57.345 -0.313 0.000 1.902 53 W CB -1.207 28.124 29.460 -0.215 0.000 1.094 53 W HN -0.166 nan 8.180 nan 0.000 0.666 54 S N 1.186 116.471 115.700 -0.692 0.000 2.507 54 S HA -0.227 4.243 4.470 0.000 0.000 0.235 54 S C 1.708 175.988 174.600 -0.534 0.000 0.988 54 S CA 1.271 59.074 58.200 -0.662 0.000 0.944 54 S CB -0.164 62.563 63.200 -0.789 0.000 0.762 54 S HN 0.392 nan 8.310 nan 0.000 0.526 55 Q N 0.748 119.988 119.800 -0.932 0.000 2.482 55 Q HA 0.180 4.520 4.340 0.000 0.000 0.209 55 Q C 1.269 177.209 176.000 -0.099 0.000 0.961 55 Q CA 0.516 55.917 55.803 -0.670 0.000 0.945 55 Q CB -0.284 28.019 28.738 -0.724 0.000 1.012 55 Q HN 0.487 nan 8.270 nan 0.000 0.515 56 G N 1.303 110.028 108.800 -0.125 0.000 2.583 56 G HA2 -0.330 3.630 3.960 0.000 0.000 0.292 56 G HA3 -0.330 3.630 3.960 0.000 0.000 0.292 56 G C 0.147 174.978 174.900 -0.115 0.000 1.203 56 G CA 0.356 45.324 45.100 -0.219 0.000 0.987 56 G HN 0.301 nan 8.290 nan 0.000 0.554 57 K N 0.629 120.981 120.400 -0.080 0.000 2.514 57 K HA 0.394 4.714 4.320 0.000 0.000 0.207 57 K C 0.658 177.291 176.600 0.054 0.000 1.035 57 K CA -0.045 56.227 56.287 -0.026 0.000 1.113 57 K CB 0.003 32.470 32.500 -0.054 0.000 0.846 57 K HN 0.450 nan 8.250 nan 0.000 0.491 58 L N 1.557 122.863 121.223 0.139 0.000 2.375 58 L HA 0.228 4.568 4.340 0.000 0.000 0.271 58 L C 1.118 178.079 176.870 0.151 0.000 1.107 58 L CA -0.522 54.435 54.840 0.195 0.000 0.806 58 L CB 1.044 43.316 42.059 0.354 0.000 1.146 58 L HN 0.031 nan 8.230 nan 0.000 0.447 59 S N 1.132 116.913 115.700 0.136 0.000 2.608 59 S HA 0.098 4.568 4.470 0.000 0.000 0.261 59 S C 0.874 175.579 174.600 0.176 0.000 1.314 59 S CA -0.479 57.791 58.200 0.117 0.000 0.992 59 S CB 0.778 64.028 63.200 0.085 0.000 0.935 59 S HN 0.648 nan 8.310 nan 0.000 0.564 60 N N 1.788 120.578 118.700 0.150 0.000 2.036 60 N HA -0.224 4.516 4.740 0.000 0.000 0.195 60 N C 1.992 177.633 175.510 0.217 0.000 1.037 60 N CA 2.287 55.454 53.050 0.195 0.000 0.855 60 N CB -0.775 37.793 38.487 0.134 0.000 1.033 60 N HN 0.926 nan 8.380 nan 0.000 0.423 61 Q N 0.378 120.259 119.800 0.136 0.000 2.119 61 Q HA -0.131 4.209 4.340 0.000 0.000 0.201 61 Q C 2.026 178.083 176.000 0.094 0.000 0.972 61 Q CA 1.431 57.290 55.803 0.093 0.000 0.847 61 Q CB -0.449 28.319 28.738 0.051 0.000 0.903 61 Q HN 0.423 nan 8.270 nan 0.000 0.433 62 Q N -0.262 119.610 119.800 0.121 0.000 2.135 62 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 62 Q C 1.688 177.786 176.000 0.163 0.000 0.981 62 Q CA 1.695 57.569 55.803 0.118 0.000 0.856 62 Q CB -0.298 28.520 28.738 0.133 0.000 0.902 62 Q HN 0.728 nan 8.270 nan 0.000 0.425 63 W N 0.798 122.136 121.300 0.063 0.000 2.407 63 W HA -0.142 4.519 4.660 0.000 0.000 0.305 63 W C 1.344 177.889 176.519 0.043 0.000 1.196 63 W CA 1.018 58.410 57.345 0.077 0.000 1.311 63 W CB 0.090 29.643 29.460 0.156 0.000 1.135 63 W HN 0.150 nan 8.180 nan 0.000 0.514 64 E N 0.825 121.012 120.200 -0.021 0.000 2.204 64 E HA -0.230 4.120 4.350 0.000 0.000 0.194 64 E C 1.959 178.465 176.600 -0.157 0.000 0.989 64 E CA 1.157 57.473 56.400 -0.139 0.000 0.824 64 E CB -0.289 29.421 29.700 0.016 0.000 0.756 64 E HN 0.371 nan 8.360 nan 0.000 0.477 65 K N 0.634 120.966 120.400 -0.113 0.000 2.026 65 K HA -0.160 4.160 4.320 0.000 0.000 0.208 65 K C 2.245 178.750 176.600 -0.158 0.000 1.048 65 K CA 0.833 57.054 56.287 -0.110 0.000 0.929 65 K CB -0.129 32.324 32.500 -0.078 0.000 0.713 65 K HN -0.003 nan 8.250 nan 0.000 0.439 66 L N 1.589 122.667 121.223 -0.242 0.000 2.093 66 L HA -0.164 4.176 4.340 0.000 0.000 0.208 66 L C 2.476 179.137 176.870 -0.348 0.000 1.085 66 L CA 1.634 56.283 54.840 -0.318 0.000 0.755 66 L CB -0.421 41.440 42.059 -0.330 0.000 0.904 66 L HN 0.317 nan 8.230 nan 0.000 0.435 67 Q N -1.586 117.888 119.800 -0.544 0.000 2.046 67 Q HA -0.271 4.069 4.340 0.000 0.000 0.200 67 Q C 2.318 178.189 176.000 -0.215 0.000 0.975 67 Q CA 1.565 57.060 55.803 -0.512 0.000 0.836 67 Q CB -0.324 27.979 28.738 -0.725 0.000 0.896 67 Q HN 0.668 nan 8.270 nan 0.000 0.428 68 H N 0.209 119.145 119.070 -0.223 0.000 2.319 68 H HA -0.184 4.372 4.556 0.000 0.000 0.297 68 H C 2.078 177.350 175.328 -0.094 0.000 1.097 68 H CA 1.852 57.829 56.048 -0.119 0.000 1.285 68 H CB -0.169 29.531 29.762 -0.104 0.000 1.368 68 H HN 0.318 nan 8.280 nan 0.000 0.495 69 M N 0.168 119.738 119.600 -0.051 0.000 2.089 69 M HA -0.229 4.251 4.480 0.000 0.000 0.257 69 M C 2.000 178.174 176.300 -0.209 0.000 1.071 69 M CA 1.627 56.821 55.300 -0.177 0.000 1.096 69 M CB -0.883 31.510 32.600 -0.345 0.000 1.330 69 M HN 0.198 nan 8.290 nan 0.000 0.403 70 F N 0.421 120.304 119.950 -0.112 0.000 2.206 70 F HA -0.149 4.379 4.527 0.000 0.000 0.298 70 F C 2.575 178.489 175.800 0.191 0.000 1.090 70 F CA 1.285 59.299 58.000 0.024 0.000 1.323 70 F CB -0.758 38.117 39.000 -0.208 0.000 1.028 70 F HN 0.271 nan 8.300 nan 0.000 0.492 71 Q N -0.231 119.683 119.800 0.190 0.000 2.096 71 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 71 Q C 2.336 178.389 176.000 0.088 0.000 0.982 71 Q CA 1.807 57.728 55.803 0.197 0.000 0.850 71 Q CB -0.380 28.354 28.738 -0.007 0.000 0.901 71 Q HN 0.251 nan 8.270 nan 0.000 0.422 72 V N -0.059 119.826 119.914 -0.048 0.000 2.427 72 V HA -0.254 3.866 4.120 0.000 0.000 0.248 72 V C 1.850 178.009 176.094 0.109 0.000 1.051 72 V CA 1.737 64.019 62.300 -0.030 0.000 1.048 72 V CB -0.680 31.088 31.823 -0.092 0.000 0.666 72 V HN 0.422 nan 8.190 nan 0.000 0.456 73 Y N 1.639 121.977 120.300 0.062 0.000 2.097 73 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 73 Y C 2.741 178.758 175.900 0.195 0.000 1.152 73 Y CA 2.254 60.434 58.100 0.133 0.000 1.136 73 Y CB -0.475 38.072 38.460 0.146 0.000 0.975 73 Y HN 0.085 nan 8.280 nan 0.000 0.498 74 R N -0.252 120.190 120.500 -0.095 0.000 2.080 74 R HA -0.149 4.192 4.340 0.000 0.000 0.236 74 R C 2.226 178.442 176.300 -0.140 0.000 1.137 74 R CA 1.999 57.931 56.100 -0.279 0.000 0.943 74 R CB -0.716 29.438 30.300 -0.243 0.000 0.846 74 R HN 0.352 nan 8.270 nan 0.000 0.431 75 V N 0.409 120.291 119.914 -0.054 0.000 2.287 75 V HA -0.285 3.835 4.120 0.000 0.000 0.248 75 V C 2.278 178.370 176.094 -0.003 0.000 1.053 75 V CA 2.260 64.542 62.300 -0.029 0.000 1.027 75 V CB -0.326 31.488 31.823 -0.015 0.000 0.646 75 V HN 0.427 nan 8.190 nan 0.000 0.447 76 S N -0.660 115.052 115.700 0.020 0.000 2.355 76 S HA -0.186 4.284 4.470 0.000 0.000 0.222 76 S C 1.751 176.381 174.600 0.050 0.000 1.031 76 S CA 1.825 60.055 58.200 0.050 0.000 0.993 76 S CB -0.508 62.759 63.200 0.111 0.000 0.859 76 S HN 0.608 nan 8.310 nan 0.000 0.453 77 F N 2.700 122.569 119.950 -0.135 0.000 2.091 77 F HA -0.248 4.279 4.527 0.000 0.000 0.299 77 F C 2.415 178.203 175.800 -0.021 0.000 1.103 77 F CA 1.946 59.872 58.000 -0.123 0.000 1.228 77 F CB -0.993 37.764 39.000 -0.405 0.000 0.984 77 F HN 0.127 nan 8.300 nan 0.000 0.477 78 T N 0.610 115.221 114.554 0.094 0.000 2.652 78 T HA -0.269 4.081 4.350 0.000 0.000 0.267 78 T C 2.108 176.812 174.700 0.007 0.000 1.039 78 T CA 1.815 63.998 62.100 0.138 0.000 1.153 78 T CB -0.438 68.492 68.868 0.104 0.000 0.863 78 T HN 0.281 nan 8.240 nan 0.000 0.428 79 R N 0.572 121.054 120.500 -0.030 0.000 2.092 79 R HA -0.105 4.235 4.340 0.000 0.000 0.231 79 R C 1.911 178.144 176.300 -0.112 0.000 1.119 79 R CA 1.518 57.588 56.100 -0.051 0.000 0.970 79 R CB -0.175 30.109 30.300 -0.027 0.000 0.864 79 R HN 0.296 nan 8.270 nan 0.000 0.440 80 D N 0.538 120.851 120.400 -0.145 0.000 2.097 80 D HA -0.138 4.502 4.640 0.000 0.000 0.197 80 D C 1.887 178.017 176.300 -0.283 0.000 0.984 80 D CA 0.864 54.759 54.000 -0.174 0.000 0.826 80 D CB -0.108 40.613 40.800 -0.131 0.000 0.973 80 D HN 0.137 nan 8.370 nan 0.000 0.460 81 I N 0.934 121.219 120.570 -0.475 0.000 2.151 81 I HA -0.261 3.909 4.170 0.000 0.000 0.243 81 I C 2.198 178.028 176.117 -0.479 0.000 1.080 81 I CA 1.360 62.295 61.300 -0.608 0.000 1.339 81 I CB -1.038 36.345 38.000 -1.029 0.000 1.039 81 I HN 0.146 nan 8.210 nan 0.000 0.409 82 Q N -0.100 119.453 119.800 -0.412 0.000 2.291 82 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 82 Q C 2.029 177.929 176.000 -0.166 0.000 0.976 82 Q CA 1.036 56.683 55.803 -0.261 0.000 0.875 82 Q CB 0.119 28.777 28.738 -0.134 0.000 0.927 82 Q HN 0.453 nan 8.270 nan 0.000 0.450 83 E N 0.263 120.367 120.200 -0.160 0.000 2.060 83 E HA -0.071 4.279 4.350 0.000 0.000 0.189 83 E C 2.069 178.598 176.600 -0.119 0.000 0.974 83 E CA 0.624 56.956 56.400 -0.113 0.000 0.808 83 E CB -0.137 29.508 29.700 -0.091 0.000 0.768 83 E HN 0.360 nan 8.360 nan 0.000 0.453 84 L N 0.703 121.831 121.223 -0.158 0.000 2.081 84 L HA -0.180 4.160 4.340 0.000 0.000 0.212 84 L C 2.545 179.336 176.870 -0.131 0.000 1.080 84 L CA 0.724 55.472 54.840 -0.152 0.000 0.754 84 L CB -0.827 41.109 42.059 -0.205 0.000 0.893 84 L HN -0.038 nan 8.230 nan 0.000 0.433 85 V N 0.198 120.026 119.914 -0.143 0.000 2.370 85 V HA -0.355 3.765 4.120 0.000 0.000 0.252 85 V C 2.417 178.475 176.094 -0.060 0.000 1.068 85 V CA 2.029 64.275 62.300 -0.090 0.000 1.061 85 V CB -0.563 31.198 31.823 -0.104 0.000 0.656 85 V HN 0.440 nan 8.190 nan 0.000 0.455 86 K N -1.067 119.294 120.400 -0.064 0.000 2.442 86 K HA 0.031 4.351 4.320 0.000 0.000 0.198 86 K C 0.756 177.332 176.600 -0.040 0.000 1.042 86 K CA 0.608 56.867 56.287 -0.047 0.000 0.958 86 K CB -0.054 32.420 32.500 -0.044 0.000 0.766 86 K HN 0.483 nan 8.250 nan 0.000 0.474 96 I N 2.134 122.778 120.570 0.123 0.000 2.436 96 I HA 0.358 4.528 4.170 0.000 0.000 0.289 96 I C 0.056 176.281 176.117 0.179 0.000 1.010 96 I CA -0.230 61.117 61.300 0.079 0.000 1.098 96 I CB 2.008 40.082 38.000 0.123 0.000 1.266 96 I HN 0.144 nan 8.210 nan 0.000 0.434 97 E N 7.308 127.516 120.200 0.012 0.000 2.158 97 E HA 0.592 4.942 4.350 0.000 0.000 0.271 97 E C -0.822 175.853 176.600 0.125 0.000 0.911 97 E CA -0.429 56.032 56.400 0.101 0.000 0.767 97 E CB 2.560 32.287 29.700 0.045 0.000 1.120 97 E HN 0.409 nan 8.360 nan 0.000 0.405 98 I N 2.194 122.948 120.570 0.307 0.000 2.498 98 I HA 0.219 4.389 4.170 0.000 0.000 0.290 98 I C -0.313 175.999 176.117 0.324 0.000 1.032 98 I CA -0.598 60.939 61.300 0.395 0.000 1.073 98 I CB 1.799 40.163 38.000 0.607 0.000 1.251 98 I HN 0.174 nan 8.210 nan 0.000 0.426 99 Q N 6.065 126.042 119.800 0.295 0.000 2.340 99 Q HA 0.669 5.009 4.340 0.000 0.000 0.268 99 Q C -1.449 174.720 176.000 0.282 0.000 1.031 99 Q CA -0.701 55.249 55.803 0.246 0.000 0.804 99 Q CB 3.161 32.025 28.738 0.210 0.000 1.286 99 Q HN 0.473 nan 8.270 nan 0.000 0.448 100 L N 1.257 122.626 121.223 0.243 0.000 2.333 100 L HA 0.512 4.852 4.340 0.000 0.000 0.280 100 L C -0.515 176.519 176.870 0.273 0.000 1.004 100 L CA -0.313 54.693 54.840 0.277 0.000 0.820 100 L CB 2.150 44.344 42.059 0.226 0.000 1.247 100 L HN 0.460 nan 8.230 nan 0.000 0.416 101 S N 2.720 118.628 115.700 0.347 0.000 2.640 101 S HA 0.864 5.334 4.470 0.000 0.000 0.320 101 S C -0.772 174.082 174.600 0.424 0.000 1.097 101 S CA -0.387 58.046 58.200 0.388 0.000 1.092 101 S CB 0.859 64.312 63.200 0.423 0.000 0.988 101 S HN 0.663 nan 8.310 nan 0.000 0.470 102 A N 3.486 126.444 122.820 0.229 0.000 2.393 102 A HA 1.002 5.322 4.320 0.000 0.000 0.306 102 A C 0.322 177.752 177.584 -0.256 0.000 1.050 102 A CA -0.162 51.841 52.037 -0.055 0.000 0.724 102 A CB 1.336 20.344 19.000 0.013 0.000 1.248 102 A HN 1.427 nan 8.150 nan 0.000 0.424 103 G N -0.728 107.562 108.800 -0.851 0.000 2.360 103 G HA2 0.583 4.543 3.960 0.000 0.000 0.276 103 G HA3 0.583 4.543 3.960 0.000 0.000 0.276 103 G C -0.630 173.883 174.900 -0.645 0.000 1.256 103 G CA 0.349 45.222 45.100 -0.379 0.000 0.890 103 G HN 2.328 nan 8.290 nan 0.000 0.486 104 C N -1.412 117.944 119.300 0.092 0.000 3.241 104 C HA 0.904 5.364 4.460 0.000 0.000 0.312 104 C C -0.923 174.339 174.990 0.454 0.000 1.350 104 C CA -1.056 58.123 59.018 0.270 0.000 1.415 104 C CB 1.466 29.300 27.740 0.157 0.000 1.770 104 C HN 0.905 nan 8.230 nan 0.000 0.466 105 E N 1.993 122.430 120.200 0.396 0.000 2.145 105 E HA 0.414 4.764 4.350 0.000 0.000 0.270 105 E C -0.611 175.972 176.600 -0.029 0.000 0.906 105 E CA -0.541 55.971 56.400 0.187 0.000 0.761 105 E CB 1.527 31.324 29.700 0.160 0.000 1.116 105 E HN 0.560 nan 8.360 nan 0.000 0.408 106 M N 2.426 121.954 119.600 -0.119 0.000 2.250 106 M HA 0.351 4.831 4.480 0.000 0.000 0.344 106 M C -0.650 175.407 176.300 -0.405 0.000 1.150 106 M CA -0.038 55.191 55.300 -0.118 0.000 1.147 106 M CB 0.145 32.735 32.600 -0.018 0.000 1.498 106 M HN 0.559 nan 8.290 nan 0.000 0.461 112 S N 0.416 116.244 115.700 0.214 0.000 2.625 112 S HA 0.868 5.338 4.470 0.000 0.000 0.271 112 S C -1.053 173.715 174.600 0.279 0.000 1.161 112 S CA -0.217 58.169 58.200 0.310 0.000 0.820 112 S CB 1.974 65.285 63.200 0.185 0.000 1.137 112 S HN 1.930 nan 8.310 nan 0.000 0.470 113 E N 0.588 120.999 120.200 0.352 0.000 2.278 113 E HA 0.639 4.989 4.350 0.000 0.000 0.272 113 E C -0.856 175.951 176.600 0.344 0.000 0.890 113 E CA -0.411 56.179 56.400 0.317 0.000 0.770 113 E CB 1.959 31.880 29.700 0.367 0.000 1.212 113 E HN 0.883 nan 8.360 nan 0.000 0.415 114 S N 2.846 118.703 115.700 0.263 0.000 2.704 114 S HA 0.926 5.396 4.470 0.000 0.000 0.305 114 S C -0.520 174.275 174.600 0.326 0.000 1.107 114 S CA -0.724 57.602 58.200 0.210 0.000 0.993 114 S CB 0.670 63.890 63.200 0.034 0.000 1.110 114 S HN 0.729 nan 8.310 nan 0.000 0.534 115 F N -1.748 118.284 119.950 0.137 0.000 2.678 115 F HA 0.749 5.276 4.527 0.000 0.000 0.308 115 F C -1.760 174.036 175.800 -0.007 0.000 1.118 115 F CA -1.309 56.723 58.000 0.053 0.000 0.959 115 F CB 1.322 40.352 39.000 0.051 0.000 1.305 115 F HN 0.650 nan 8.300 nan 0.000 0.443 116 L N 4.191 125.442 121.223 0.046 0.000 2.518 116 L HA 0.460 4.801 4.340 0.000 0.000 0.262 116 L C -1.476 175.517 176.870 0.205 0.000 0.982 116 L CA -0.328 54.584 54.840 0.120 0.000 0.873 116 L CB 0.807 42.938 42.059 0.119 0.000 1.198 116 L HN 0.751 nan 8.230 nan 0.000 0.427 117 H N 3.293 122.687 119.070 0.540 0.000 2.457 117 H HA 0.597 5.153 4.556 0.000 0.000 0.335 117 H C -0.747 174.895 175.328 0.523 0.000 1.115 117 H CA -0.540 55.849 56.048 0.568 0.000 1.219 117 H CB 2.488 32.448 29.762 0.330 0.000 1.471 117 H HN 0.202 nan 8.280 nan 0.000 0.491 118 V N 1.402 121.733 119.914 0.695 0.000 2.680 118 V HA 0.669 4.789 4.120 0.000 0.000 0.309 118 V C 0.010 176.402 176.094 0.496 0.000 1.052 118 V CA -0.915 61.692 62.300 0.512 0.000 0.908 118 V CB 1.730 33.798 31.823 0.408 0.000 1.001 118 V HN 0.943 nan 8.190 nan 0.000 0.431 119 A N 3.591 126.665 122.820 0.424 0.000 2.365 119 A HA 0.906 5.226 4.320 0.000 0.000 0.318 119 A C -1.517 176.307 177.584 0.399 0.000 1.091 119 A CA -0.429 51.840 52.037 0.386 0.000 0.763 119 A CB 1.436 20.630 19.000 0.324 0.000 1.248 119 A HN 0.760 nan 8.150 nan 0.000 0.442 120 F N 1.915 121.971 119.950 0.176 0.000 2.507 120 F HA 0.420 4.947 4.527 0.000 0.000 0.328 120 F C 0.355 176.243 175.800 0.146 0.000 1.136 120 F CA -0.343 57.751 58.000 0.156 0.000 0.930 120 F CB 1.643 40.719 39.000 0.127 0.000 1.166 120 F HN 0.720 nan 8.300 nan 0.000 0.436 121 Q N 4.242 123.829 119.800 -0.356 0.000 2.435 121 Q HA -0.220 4.120 4.340 0.000 0.000 0.312 121 Q C 1.117 177.107 176.000 -0.016 0.000 1.333 121 Q CA 1.229 56.897 55.803 -0.225 0.000 0.883 121 Q CB -2.009 26.564 28.738 -0.275 0.000 1.170 121 Q HN 1.449 nan 8.270 nan 0.000 0.443 122 G N -0.409 108.419 108.800 0.046 0.000 2.189 122 G HA2 -0.370 3.590 3.960 0.000 0.000 0.267 122 G HA3 -0.370 3.590 3.960 0.000 0.000 0.267 122 G C 0.064 175.038 174.900 0.122 0.000 0.975 122 G CA 0.887 46.039 45.100 0.086 0.000 0.644 122 G HN 0.410 nan 8.290 nan 0.000 0.537 123 K N -0.231 120.264 120.400 0.158 0.000 2.323 123 K HA 0.520 4.841 4.320 0.000 0.000 0.259 123 K C -0.387 176.365 176.600 0.253 0.000 0.947 123 K CA -1.214 55.184 56.287 0.185 0.000 0.819 123 K CB 0.941 33.535 32.500 0.157 0.000 1.109 123 K HN 0.112 nan 8.250 nan 0.000 0.429 124 Y N 4.929 125.295 120.300 0.111 0.000 2.569 124 Y HA 0.084 4.634 4.550 0.000 0.000 0.332 124 Y C 0.407 176.374 175.900 0.112 0.000 1.120 124 Y CA 0.376 58.547 58.100 0.118 0.000 1.416 124 Y CB 0.542 39.037 38.460 0.059 0.000 1.210 124 Y HN 0.369 nan 8.280 nan 0.000 0.528 125 V N 3.389 123.188 119.914 -0.191 0.000 3.368 125 V HA 0.391 4.511 4.120 0.000 0.000 0.255 125 V C -0.332 175.608 176.094 -0.256 0.000 1.466 125 V CA 0.162 62.328 62.300 -0.224 0.000 1.095 125 V CB 0.150 31.949 31.823 -0.041 0.000 0.899 125 V HN 0.382 nan 8.190 nan 0.000 0.440 126 V N 2.913 122.751 119.914 -0.127 0.000 2.760 126 V HA 0.657 4.777 4.120 0.000 0.000 0.309 126 V C -0.592 175.697 176.094 0.325 0.000 1.077 126 V CA -0.645 61.704 62.300 0.081 0.000 0.910 126 V CB 2.140 34.053 31.823 0.149 0.000 1.008 126 V HN 0.788 nan 8.190 nan 0.000 0.424 127 R N 3.299 124.029 120.500 0.384 0.000 2.807 127 R HA 0.620 4.960 4.340 0.000 0.000 0.276 127 R C -1.666 174.927 176.300 0.488 0.000 0.979 127 R CA -0.642 55.778 56.100 0.533 0.000 0.928 127 R CB 2.168 32.798 30.300 0.550 0.000 1.191 127 R HN 0.522 nan 8.270 nan 0.000 0.471 128 F N 3.353 123.434 119.950 0.217 0.000 2.424 128 F HA 0.378 4.905 4.527 0.000 0.000 0.356 128 F C -0.944 174.918 175.800 0.104 0.000 1.110 128 F CA -0.118 57.799 58.000 -0.138 0.000 1.161 128 F CB 0.848 39.468 39.000 -0.632 0.000 1.115 128 F HN 0.519 nan 8.300 nan 0.000 0.507 129 W N 8.382 129.370 121.300 -0.521 0.000 2.884 129 W HA 0.426 5.086 4.660 0.000 0.000 0.336 129 W C 0.133 176.415 176.519 -0.395 0.000 1.038 129 W CA -0.094 57.092 57.345 -0.266 0.000 1.247 129 W CB 1.604 31.007 29.460 -0.095 0.000 1.351 129 W HN 0.915 nan 8.180 nan 0.000 0.446 130 G N 2.960 111.296 108.800 -0.775 0.000 4.886 130 G HA2 -0.399 3.561 3.960 0.000 0.000 0.305 130 G HA3 -0.399 3.561 3.960 0.000 0.000 0.305 130 G C 0.655 175.319 174.900 -0.393 0.000 1.483 130 G CA 1.895 46.644 45.100 -0.585 0.000 1.029 130 G HN 1.092 nan 8.290 nan 0.000 0.746 131 T N -2.365 111.908 114.554 -0.468 0.000 3.041 131 T HA 0.610 4.960 4.350 0.000 0.000 0.276 131 T C 0.595 174.993 174.700 -0.504 0.000 0.948 131 T CA 1.452 63.367 62.100 -0.308 0.000 0.885 131 T CB 0.346 69.130 68.868 -0.139 0.000 1.175 131 T HN 2.137 nan 8.240 nan 0.000 0.529 132 S N -0.581 114.566 115.700 -0.923 0.000 2.671 132 S HA 0.680 5.150 4.470 0.000 0.000 0.277 132 S C -1.865 172.279 174.600 -0.760 0.000 1.165 132 S CA -1.316 56.486 58.200 -0.663 0.000 0.822 132 S CB 0.442 63.533 63.200 -0.181 0.000 1.150 132 S HN 0.374 nan 8.310 nan 0.000 0.479 133 W N 1.401 122.636 121.300 -0.109 0.000 2.287 133 W HA 0.556 5.216 4.660 0.000 0.000 0.313 133 W C 0.578 177.096 176.519 -0.002 0.000 1.267 133 W CA -0.198 57.163 57.345 0.027 0.000 1.201 133 W CB 0.455 29.998 29.460 0.137 0.000 1.196 133 W HN 0.607 nan 8.180 nan 0.000 0.536 134 Q N 1.177 121.118 119.800 0.235 0.000 2.387 134 Q HA 0.432 4.772 4.340 0.000 0.000 0.273 134 Q C -0.045 176.013 176.000 0.097 0.000 1.089 134 Q CA -1.025 54.853 55.803 0.125 0.000 0.824 134 Q CB 2.222 31.006 28.738 0.076 0.000 1.367 134 Q HN 0.485 nan 8.270 nan 0.000 0.443 135 T N -1.965 112.598 114.554 0.015 0.000 2.889 135 T HA 0.497 4.847 4.350 0.000 0.000 0.291 135 T C 0.143 174.787 174.700 -0.093 0.000 0.995 135 T CA -0.707 61.359 62.100 -0.057 0.000 1.092 135 T CB 0.665 69.475 68.868 -0.097 0.000 0.954 135 T HN 0.261 nan 8.240 nan 0.000 0.506 136 V N 4.618 124.429 119.914 -0.172 0.000 2.686 136 V HA 0.352 4.472 4.120 0.000 0.000 0.295 136 V C -1.812 174.195 176.094 -0.145 0.000 1.057 136 V CA -2.032 60.156 62.300 -0.187 0.000 1.012 136 V CB 0.436 32.028 31.823 -0.384 0.000 1.006 136 V HN 0.861 nan 8.190 nan 0.000 0.477 137 P HA 0.088 nan 4.420 nan 0.000 0.264 137 P C 0.852 178.105 177.300 -0.078 0.000 1.183 137 P CA 1.312 64.365 63.100 -0.078 0.000 0.763 137 P CB 0.411 32.078 31.700 -0.055 0.000 0.807 138 G N 1.330 110.082 108.800 -0.080 0.000 2.159 138 G HA2 -0.133 3.827 3.960 0.000 0.000 0.256 138 G HA3 -0.133 3.827 3.960 0.000 0.000 0.256 138 G C 0.375 175.207 174.900 -0.114 0.000 0.977 138 G CA 0.051 45.105 45.100 -0.077 0.000 0.652 138 G HN 0.893 nan 8.290 nan 0.000 0.531 139 A N 0.919 123.646 122.820 -0.154 0.000 2.371 139 A HA 0.688 5.009 4.320 0.000 0.000 0.257 139 A C -0.975 176.418 177.584 -0.319 0.000 1.089 139 A CA -0.571 51.340 52.037 -0.210 0.000 0.794 139 A CB 0.285 19.159 19.000 -0.210 0.000 1.029 139 A HN 0.325 nan 8.150 nan 0.000 0.488 140 P HA 0.091 nan 4.420 nan 0.000 0.271 140 P C 0.729 177.440 177.300 -0.982 0.000 1.216 140 P CA 0.122 62.631 63.100 -0.984 0.000 0.771 140 P CB 1.158 31.987 31.700 -1.452 0.000 0.864 141 S N 1.787 117.001 115.700 -0.810 0.000 2.453 141 S HA -0.142 4.328 4.470 0.000 0.000 0.231 141 S C 1.440 175.904 174.600 -0.227 0.000 1.005 141 S CA 0.201 58.176 58.200 -0.374 0.000 0.949 141 S CB -1.193 61.910 63.200 -0.161 0.000 0.774 141 S HN 0.675 nan 8.310 nan 0.000 0.510 142 W N 1.358 122.636 121.300 -0.037 0.000 2.632 142 W HA 0.273 4.933 4.660 0.000 0.000 0.248 142 W C 1.278 177.746 176.519 -0.084 0.000 1.259 142 W CA -0.238 57.077 57.345 -0.051 0.000 1.288 142 W CB -0.778 28.657 29.460 -0.042 0.000 1.136 142 W HN 0.174 nan 8.180 nan 0.000 0.640 143 L N 0.977 122.090 121.223 -0.182 0.000 2.217 143 L HA -0.149 4.191 4.340 0.000 0.000 0.211 143 L C 2.077 178.891 176.870 -0.094 0.000 1.107 143 L CA 1.111 55.855 54.840 -0.160 0.000 0.783 143 L CB -0.688 41.221 42.059 -0.249 0.000 0.919 143 L HN -0.091 nan 8.230 nan 0.000 0.442 144 D N 0.278 120.633 120.400 -0.075 0.000 2.133 144 D HA -0.242 4.398 4.640 0.000 0.000 0.192 144 D C 1.987 178.276 176.300 -0.019 0.000 1.001 144 D CA 1.332 55.308 54.000 -0.041 0.000 0.844 144 D CB -0.213 40.569 40.800 -0.030 0.000 0.944 144 D HN 0.144 nan 8.370 nan 0.000 0.447 145 L N 0.979 122.197 121.223 -0.007 0.000 1.961 145 L HA -0.062 4.278 4.340 0.000 0.000 0.210 145 L C -1.002 175.855 176.870 -0.023 0.000 1.072 145 L CA 1.966 56.803 54.840 -0.005 0.000 0.749 145 L CB -1.618 40.444 42.059 0.005 0.000 0.889 145 L HN -0.042 nan 8.230 nan 0.000 0.432 146 P HA -0.205 nan 4.420 nan 0.000 0.217 146 P C 1.915 179.168 177.300 -0.078 0.000 1.151 146 P CA 1.543 64.597 63.100 -0.078 0.000 0.849 146 P CB -0.146 31.483 31.700 -0.119 0.000 0.787 147 I N -0.626 119.908 120.570 -0.059 0.000 2.286 147 I HA -0.150 4.020 4.170 0.000 0.000 0.245 147 I C 2.247 178.383 176.117 0.032 0.000 1.104 147 I CA 1.341 62.629 61.300 -0.020 0.000 1.397 147 I CB -1.282 36.719 38.000 0.002 0.000 1.072 147 I HN 0.042 nan 8.210 nan 0.000 0.417 148 K N 1.106 121.518 120.400 0.019 0.000 2.063 148 K HA -0.151 4.169 4.320 0.000 0.000 0.208 148 K C 2.076 178.697 176.600 0.035 0.000 1.048 148 K CA 1.389 57.695 56.287 0.031 0.000 0.928 148 K CB 0.126 32.636 32.500 0.017 0.000 0.713 148 K HN 0.144 nan 8.250 nan 0.000 0.442 149 V N 1.386 121.309 119.914 0.015 0.000 2.427 149 V HA -0.230 3.890 4.120 0.000 0.000 0.248 149 V C 2.310 178.424 176.094 0.034 0.000 1.051 149 V CA 1.102 63.411 62.300 0.014 0.000 1.048 149 V CB -0.352 31.463 31.823 -0.012 0.000 0.666 149 V HN 0.255 nan 8.190 nan 0.000 0.456 150 L N 0.521 121.762 121.223 0.031 0.000 2.072 150 L HA 0.003 4.343 4.340 0.000 0.000 0.205 150 L C 2.157 179.155 176.870 0.213 0.000 1.079 150 L CA 1.634 56.511 54.840 0.060 0.000 0.752 150 L CB -1.202 40.802 42.059 -0.092 0.000 0.906 150 L HN 0.306 nan 8.230 nan 0.000 0.436 151 N N -0.236 118.602 118.700 0.231 0.000 2.443 151 N HA -0.092 4.648 4.740 0.000 0.000 0.184 151 N C 1.734 177.339 175.510 0.159 0.000 1.037 151 N CA 1.064 54.263 53.050 0.248 0.000 0.896 151 N CB -0.076 38.519 38.487 0.181 0.000 0.959 151 N HN 0.386 nan 8.380 nan 0.000 0.442 152 A N 0.351 123.241 122.820 0.118 0.000 1.969 152 A HA -0.111 4.209 4.320 0.000 0.000 0.218 152 A C 1.005 178.643 177.584 0.091 0.000 1.169 152 A CA 0.619 52.706 52.037 0.084 0.000 0.635 152 A CB -0.238 18.797 19.000 0.059 0.000 0.810 152 A HN 0.111 nan 8.150 nan 0.000 0.445 153 D N 0.406 120.878 120.400 0.119 0.000 2.441 153 D HA 0.113 4.753 4.640 0.000 0.000 0.243 153 D C 0.969 177.343 176.300 0.123 0.000 1.257 153 D CA 0.125 54.195 54.000 0.116 0.000 1.027 153 D CB 0.126 41.007 40.800 0.136 0.000 1.084 153 D HN 0.466 nan 8.370 nan 0.000 0.514 154 Q N 1.716 121.568 119.800 0.086 0.000 2.291 154 Q HA -0.044 4.296 4.340 0.000 0.000 0.205 154 Q C 1.859 177.895 176.000 0.059 0.000 0.970 154 Q CA 0.915 56.761 55.803 0.072 0.000 0.876 154 Q CB 0.266 29.033 28.738 0.048 0.000 0.935 154 Q HN 0.584 nan 8.270 nan 0.000 0.455 155 G N 0.298 109.131 108.800 0.055 0.000 2.404 155 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 155 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 155 G C 1.397 176.318 174.900 0.035 0.000 1.174 155 G CA 1.147 46.269 45.100 0.037 0.000 0.780 155 G HN 0.235 nan 8.290 nan 0.000 0.537 156 T N 1.372 115.970 114.554 0.072 0.000 2.684 156 T HA -0.131 4.219 4.350 0.000 0.000 0.267 156 T C 2.811 177.535 174.700 0.040 0.000 1.036 156 T CA 1.611 63.760 62.100 0.081 0.000 1.148 156 T CB -0.396 68.586 68.868 0.190 0.000 0.863 156 T HN 0.237 nan 8.240 nan 0.000 0.436 157 S N 1.114 116.879 115.700 0.109 0.000 2.380 157 S HA -0.175 4.295 4.470 0.000 0.000 0.229 157 S C 2.441 177.061 174.600 0.034 0.000 1.043 157 S CA 1.238 59.514 58.200 0.126 0.000 1.038 157 S CB -0.513 62.780 63.200 0.155 0.000 0.872 157 S HN 0.619 nan 8.310 nan 0.000 0.456 158 A N 1.024 123.846 122.820 0.004 0.000 1.930 158 A HA -0.058 4.263 4.320 0.000 0.000 0.215 158 A C 2.412 179.949 177.584 -0.079 0.000 1.176 158 A CA 1.870 53.892 52.037 -0.025 0.000 0.632 158 A CB -1.148 17.843 19.000 -0.015 0.000 0.819 158 A HN 0.640 nan 8.150 nan 0.000 0.445 159 T N -2.863 111.629 114.554 -0.102 0.000 2.904 159 T HA -0.040 4.310 4.350 0.000 0.000 0.267 159 T C 1.695 176.253 174.700 -0.236 0.000 1.059 159 T CA 1.310 63.319 62.100 -0.151 0.000 1.137 159 T CB -0.557 68.225 68.868 -0.143 0.000 0.879 159 T HN 0.023 nan 8.240 nan 0.000 0.467 160 V N 2.014 121.737 119.914 -0.320 0.000 2.270 160 V HA -0.191 3.929 4.120 0.000 0.000 0.245 160 V C 2.973 178.785 176.094 -0.469 0.000 1.043 160 V CA 1.996 63.969 62.300 -0.545 0.000 1.014 160 V CB -0.897 30.297 31.823 -1.048 0.000 0.645 160 V HN 0.505 nan 8.190 nan 0.000 0.447 161 Q N -1.010 118.597 119.800 -0.322 0.000 2.197 161 Q HA -0.279 4.061 4.340 0.000 0.000 0.207 161 Q C 2.227 178.153 176.000 -0.123 0.000 0.984 161 Q CA 2.040 57.769 55.803 -0.124 0.000 0.869 161 Q CB -0.247 28.485 28.738 -0.010 0.000 0.906 161 Q HN 0.588 nan 8.270 nan 0.000 0.426 162 M N 0.075 119.593 119.600 -0.137 0.000 2.156 162 M HA -0.145 4.335 4.480 0.000 0.000 0.264 162 M C 1.857 178.082 176.300 -0.125 0.000 1.067 162 M CA 1.232 56.464 55.300 -0.113 0.000 1.131 162 M CB 0.114 32.648 32.600 -0.111 0.000 1.368 162 M HN 0.231 nan 8.290 nan 0.000 0.416 163 L N -0.259 120.860 121.223 -0.174 0.000 1.994 163 L HA -0.245 4.095 4.340 0.000 0.000 0.208 163 L C 2.317 179.113 176.870 -0.123 0.000 1.071 163 L CA 0.943 55.685 54.840 -0.163 0.000 0.745 163 L CB -0.820 41.107 42.059 -0.221 0.000 0.892 163 L HN 0.291 nan 8.230 nan 0.000 0.431 164 L N -0.005 121.126 121.223 -0.153 0.000 2.005 164 L HA -0.164 4.177 4.340 0.000 0.000 0.207 164 L C 2.295 179.128 176.870 -0.062 0.000 1.072 164 L CA 1.720 56.493 54.840 -0.112 0.000 0.744 164 L CB -1.031 40.952 42.059 -0.127 0.000 0.895 164 L HN 0.236 nan 8.230 nan 0.000 0.433 165 N N -0.771 117.891 118.700 -0.063 0.000 2.142 165 N HA -0.121 4.619 4.740 0.000 0.000 0.186 165 N C 1.259 176.752 175.510 -0.029 0.000 1.023 165 N CA 1.448 54.472 53.050 -0.042 0.000 0.852 165 N CB -0.071 38.387 38.487 -0.049 0.000 0.998 165 N HN 0.403 nan 8.380 nan 0.000 0.424 166 D N -1.332 119.045 120.400 -0.037 0.000 3.194 166 D HA 0.102 4.742 4.640 0.000 0.000 0.290 166 D C 1.585 177.877 176.300 -0.013 0.000 1.280 166 D CA 0.824 54.810 54.000 -0.024 0.000 1.058 166 D CB -0.491 40.290 40.800 -0.031 0.000 1.241 166 D HN 0.033 nan 8.370 nan 0.000 0.421 167 T N 1.202 115.739 114.554 -0.027 0.000 2.720 167 T HA -0.172 4.178 4.350 0.000 0.000 0.268 167 T C 2.149 176.868 174.700 0.032 0.000 1.037 167 T CA 1.003 63.098 62.100 -0.008 0.000 1.144 167 T CB -0.627 68.207 68.868 -0.058 0.000 0.864 167 T HN 0.186 nan 8.240 nan 0.000 0.444 168 C N 1.847 121.150 119.300 0.005 0.000 2.442 168 C HA -0.003 4.457 4.460 0.000 0.000 0.279 168 C C -0.277 174.711 174.990 -0.004 0.000 1.237 168 C CA 0.701 59.725 59.018 0.009 0.000 1.722 168 C CB -1.293 26.448 27.740 0.003 0.000 2.056 168 C HN 0.381 nan 8.230 nan 0.000 0.469 169 P HA -0.131 nan 4.420 nan 0.000 0.215 169 P C 1.730 179.025 177.300 -0.008 0.000 1.157 169 P CA 1.409 64.508 63.100 -0.000 0.000 0.874 169 P CB -0.283 31.429 31.700 0.019 0.000 0.790 170 L N -2.352 118.882 121.223 0.019 0.000 2.083 170 L HA -0.145 4.195 4.340 0.000 0.000 0.209 170 L C 2.289 179.190 176.870 0.051 0.000 1.083 170 L CA 1.549 56.406 54.840 0.027 0.000 0.752 170 L CB -0.806 41.278 42.059 0.042 0.000 0.899 170 L HN -0.152 nan 8.230 nan 0.000 0.433 171 F N -1.079 118.820 119.950 -0.084 0.000 2.128 171 F HA -0.136 4.391 4.527 0.000 0.000 0.295 171 F C 2.144 177.853 175.800 -0.152 0.000 1.100 171 F CA 1.760 59.706 58.000 -0.089 0.000 1.260 171 F CB -0.495 38.454 39.000 -0.085 0.000 1.009 171 F HN -0.160 nan 8.300 nan 0.000 0.476 172 V N 0.967 120.711 119.914 -0.284 0.000 2.343 172 V HA -0.278 3.842 4.120 0.000 0.000 0.247 172 V C 2.437 178.349 176.094 -0.303 0.000 1.051 172 V CA 2.084 64.138 62.300 -0.410 0.000 1.036 172 V CB -0.724 30.892 31.823 -0.344 0.000 0.654 172 V HN 0.257 nan 8.190 nan 0.000 0.451 173 R N 0.037 120.416 120.500 -0.202 0.000 2.241 173 R HA -0.091 4.249 4.340 0.000 0.000 0.224 173 R C 2.253 178.433 176.300 -0.200 0.000 1.101 173 R CA 1.157 57.156 56.100 -0.168 0.000 0.995 173 R CB -0.450 29.791 30.300 -0.099 0.000 0.870 173 R HN 0.618 nan 8.270 nan 0.000 0.463 174 G N 0.165 108.811 108.800 -0.255 0.000 2.459 174 G HA2 -0.097 3.863 3.960 0.000 0.000 0.213 174 G HA3 -0.097 3.863 3.960 0.000 0.000 0.213 174 G C 1.357 176.059 174.900 -0.330 0.000 1.155 174 G CA -0.216 44.728 45.100 -0.261 0.000 0.811 174 G HN 0.088 nan 8.290 nan 0.000 0.534 175 L N 0.154 121.102 121.223 -0.459 0.000 2.017 175 L HA 0.001 4.342 4.340 0.000 0.000 0.208 175 L C 2.905 179.572 176.870 -0.340 0.000 1.073 175 L CA 0.798 55.433 54.840 -0.343 0.000 0.745 175 L CB -0.294 41.582 42.059 -0.305 0.000 0.894 175 L HN 0.204 nan 8.230 nan 0.000 0.432 176 L N -0.596 120.417 121.223 -0.351 0.000 2.042 176 L HA -0.266 4.074 4.340 0.000 0.000 0.210 176 L C 2.560 179.199 176.870 -0.385 0.000 1.076 176 L CA 1.456 56.050 54.840 -0.410 0.000 0.749 176 L CB -0.500 41.319 42.059 -0.400 0.000 0.893 176 L HN 0.342 nan 8.230 nan 0.000 0.432 177 E N 0.016 120.036 120.200 -0.301 0.000 2.106 177 E HA -0.194 4.156 4.350 0.000 0.000 0.192 177 E C 2.160 178.598 176.600 -0.269 0.000 0.984 177 E CA 1.039 57.293 56.400 -0.244 0.000 0.806 177 E CB 0.086 29.678 29.700 -0.179 0.000 0.750 177 E HN 0.473 nan 8.360 nan 0.000 0.458 178 A N 0.158 122.799 122.820 -0.298 0.000 1.975 178 A HA 0.060 4.381 4.320 0.000 0.000 0.215 178 A C 2.120 179.364 177.584 -0.566 0.000 1.170 178 A CA 1.115 52.985 52.037 -0.279 0.000 0.656 178 A CB -0.184 18.733 19.000 -0.138 0.000 0.821 178 A HN 0.327 nan 8.150 nan 0.000 0.449 179 G N -0.805 107.416 108.800 -0.965 0.000 3.189 179 G HA2 0.040 4.000 3.960 0.000 0.000 0.225 179 G HA3 0.040 4.000 3.960 0.000 0.000 0.225 179 G C 1.284 175.612 174.900 -0.953 0.000 1.159 179 G CA 0.502 44.474 45.100 -1.881 0.000 0.763 179 G HN 0.319 nan 8.290 nan 0.000 0.549 180 K N 1.224 121.287 120.400 -0.562 0.000 2.097 180 K HA -0.217 4.103 4.320 0.000 0.000 0.214 180 K C 2.419 178.882 176.600 -0.228 0.000 1.052 180 K CA 1.950 58.044 56.287 -0.323 0.000 0.932 180 K CB -0.578 31.784 32.500 -0.230 0.000 0.716 180 K HN 0.309 nan 8.250 nan 0.000 0.455 181 S N 0.799 116.362 115.700 -0.228 0.000 2.343 181 S HA -0.148 4.322 4.470 0.000 0.000 0.219 181 S C 1.394 175.968 174.600 -0.044 0.000 1.033 181 S CA 1.789 59.925 58.200 -0.106 0.000 1.014 181 S CB -0.298 62.853 63.200 -0.081 0.000 0.915 181 S HN 0.330 nan 8.310 nan 0.000 0.435 182 D N 0.783 121.145 120.400 -0.063 0.000 2.350 182 D HA 0.045 4.685 4.640 0.000 0.000 0.216 182 D C 1.682 178.068 176.300 0.142 0.000 0.968 182 D CA 0.460 54.513 54.000 0.088 0.000 0.894 182 D CB -0.135 40.851 40.800 0.310 0.000 0.909 182 D HN 0.401 nan 8.370 nan 0.000 0.520 183 L N 0.057 121.320 121.223 0.066 0.000 2.249 183 L HA 0.061 4.402 4.340 0.000 0.000 0.207 183 L C 1.879 178.908 176.870 0.265 0.000 1.090 183 L CA 0.700 55.669 54.840 0.215 0.000 0.802 183 L CB 0.039 42.150 42.059 0.086 0.000 0.947 183 L HN -0.122 nan 8.230 nan 0.000 0.453 184 E N 0.603 120.892 120.200 0.148 0.000 2.479 184 E HA -0.023 4.327 4.350 0.000 0.000 0.193 184 E C 0.278 176.979 176.600 0.168 0.000 1.049 184 E CA -0.194 56.284 56.400 0.130 0.000 0.870 184 E CB 0.289 30.023 29.700 0.056 0.000 0.944 184 E HN 0.412 nan 8.360 nan 0.000 0.492 185 K N 1.341 121.875 120.400 0.224 0.000 2.440 185 K HA 0.019 4.339 4.320 0.000 0.000 0.270 185 K C -0.012 176.780 176.600 0.320 0.000 0.980 185 K CA 0.259 56.681 56.287 0.226 0.000 0.953 185 K CB 0.516 33.123 32.500 0.179 0.000 0.925 185 K HN -0.248 nan 8.250 nan 0.000 0.497 186 Q N 1.818 121.770 119.800 0.252 0.000 2.330 186 Q HA 0.282 4.622 4.340 0.000 0.000 0.269 186 Q C -1.000 175.161 176.000 0.267 0.000 1.022 186 Q CA -0.546 55.430 55.803 0.288 0.000 0.796 186 Q CB 2.173 31.038 28.738 0.212 0.000 1.271 186 Q HN 0.608 nan 8.270 nan 0.000 0.450 187 E N 1.817 122.215 120.200 0.331 0.000 2.191 187 E HA 0.309 4.659 4.350 0.000 0.000 0.263 187 E C -0.750 175.963 176.600 0.189 0.000 0.881 187 E CA -0.630 55.910 56.400 0.234 0.000 0.757 187 E CB 2.160 31.991 29.700 0.219 0.000 1.147 187 E HN 0.294 nan 8.360 nan 0.000 0.414 188 K N 3.135 123.614 120.400 0.131 0.000 2.401 188 K HA 0.186 4.507 4.320 0.000 0.000 0.278 188 K C -2.244 174.399 176.600 0.071 0.000 1.018 188 K CA -1.345 54.986 56.287 0.075 0.000 0.981 188 K CB 0.189 32.740 32.500 0.085 0.000 0.933 188 K HN 0.139 nan 8.250 nan 0.000 0.477 189 P HA 0.089 nan 4.420 nan 0.000 0.274 189 P C -0.982 176.393 177.300 0.125 0.000 1.231 189 P CA -0.426 62.736 63.100 0.103 0.000 0.790 189 P CB 0.777 32.435 31.700 -0.070 0.000 0.951 190 V N 1.862 121.904 119.914 0.213 0.000 2.443 190 V HA 0.616 4.736 4.120 0.000 0.000 0.293 190 V C 0.153 176.447 176.094 0.333 0.000 1.021 190 V CA -0.656 61.791 62.300 0.244 0.000 0.848 190 V CB 1.269 33.248 31.823 0.260 0.000 0.998 190 V HN 0.715 nan 8.190 nan 0.000 0.424 191 A N 5.122 128.085 122.820 0.239 0.000 2.294 191 A HA 1.019 5.339 4.320 0.000 0.000 0.330 191 A C -1.028 176.795 177.584 0.398 0.000 1.133 191 A CA -0.526 51.611 52.037 0.167 0.000 0.836 191 A CB 1.144 20.124 19.000 -0.033 0.000 1.190 191 A HN 1.290 nan 8.150 nan 0.000 0.492 192 W N 0.232 121.620 121.300 0.147 0.000 3.137 192 W HA 0.655 5.315 4.660 0.000 0.000 0.324 192 W C -2.298 174.374 176.519 0.256 0.000 1.253 192 W CA -0.953 56.497 57.345 0.175 0.000 1.183 192 W CB 0.554 30.110 29.460 0.161 0.000 1.424 192 W HN 0.556 nan 8.180 nan 0.000 0.566 193 L N 3.474 124.920 121.223 0.370 0.000 2.334 193 L HA 0.880 5.220 4.340 0.000 0.000 0.272 193 L C 0.402 177.579 176.870 0.512 0.000 1.020 193 L CA -0.845 54.175 54.840 0.300 0.000 0.812 193 L CB 1.725 43.795 42.059 0.019 0.000 1.264 193 L HN 0.737 nan 8.230 nan 0.000 0.439 194 S N 0.100 116.116 115.700 0.526 0.000 2.636 194 S HA 0.825 5.295 4.470 0.000 0.000 0.268 194 S C -1.040 173.856 174.600 0.493 0.000 1.159 194 S CA -0.485 58.044 58.200 0.548 0.000 0.815 194 S CB 1.842 65.396 63.200 0.589 0.000 1.130 194 S HN 0.780 nan 8.310 nan 0.000 0.471 195 S N -0.557 115.413 115.700 0.450 0.000 2.570 195 S HA 0.871 5.342 4.470 0.000 0.000 0.270 195 S C -0.753 174.021 174.600 0.291 0.000 1.149 195 S CA -0.288 58.114 58.200 0.338 0.000 0.837 195 S CB 0.908 64.315 63.200 0.345 0.000 1.124 195 S HN 2.122 nan 8.310 nan 0.000 0.465 196 V N -2.701 117.337 119.914 0.207 0.000 3.102 196 V HA 0.808 4.929 4.120 0.000 0.000 0.312 196 V C -3.208 172.964 176.094 0.130 0.000 1.135 196 V CA -2.983 59.437 62.300 0.200 0.000 1.022 196 V CB 0.950 32.904 31.823 0.218 0.000 1.056 196 V HN 0.728 nan 8.190 nan 0.000 0.436 197 P HA 0.190 nan 4.420 nan 0.000 0.267 197 P C -0.078 177.264 177.300 0.070 0.000 1.205 197 P CA 0.520 63.670 63.100 0.084 0.000 0.765 197 P CB 0.603 32.358 31.700 0.091 0.000 0.828 198 S N 2.199 117.926 115.700 0.045 0.000 2.592 198 S HA 0.098 4.569 4.470 0.000 0.000 0.271 198 S C 1.539 176.155 174.600 0.026 0.000 1.326 198 S CA 0.150 58.362 58.200 0.021 0.000 1.024 198 S CB 0.155 63.364 63.200 0.016 0.000 0.921 198 S HN 0.453 nan 8.310 nan 0.000 0.527 199 S N 2.861 118.560 115.700 -0.001 0.000 2.469 199 S HA 0.095 4.565 4.470 0.000 0.000 0.238 199 S C 0.762 175.366 174.600 0.006 0.000 0.998 199 S CA 0.355 58.558 58.200 0.005 0.000 0.957 199 S CB -0.664 62.526 63.200 -0.017 0.000 0.764 199 S HN 1.061 nan 8.310 nan 0.000 0.514 200 A N 2.445 125.250 122.820 -0.025 0.000 2.328 200 A HA 0.357 4.677 4.320 0.000 0.000 0.284 200 A C 0.225 177.883 177.584 0.123 0.000 1.160 200 A CA -0.590 51.436 52.037 -0.018 0.000 0.818 200 A CB -0.109 18.739 19.000 -0.254 0.000 1.087 200 A HN 0.578 nan 8.150 nan 0.000 0.504 201 H N 1.651 120.764 119.070 0.071 0.000 3.094 201 H HA 0.138 4.694 4.556 0.000 0.000 0.320 201 H C 1.412 176.832 175.328 0.152 0.000 1.000 201 H CA 1.891 57.992 56.048 0.088 0.000 1.413 201 H CB 0.367 30.160 29.762 0.052 0.000 1.405 201 H HN 1.356 nan 8.280 nan 0.000 0.586 202 G N 4.008 112.507 108.800 -0.501 0.000 2.153 202 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 202 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 202 G C -0.350 174.372 174.900 -0.296 0.000 0.994 202 G CA 0.708 45.541 45.100 -0.444 0.000 0.698 202 G HN 0.872 nan 8.290 nan 0.000 0.521 203 H N -0.787 118.189 119.070 -0.155 0.000 2.670 203 H HA 0.850 5.406 4.556 0.000 0.000 0.361 203 H C 0.565 175.830 175.328 -0.105 0.000 1.169 203 H CA -0.578 55.397 56.048 -0.121 0.000 1.198 203 H CB 1.151 30.854 29.762 -0.097 0.000 1.700 203 H HN 0.266 nan 8.280 nan 0.000 0.542 204 R N 0.972 121.470 120.500 -0.004 0.000 2.725 204 R HA 0.281 4.621 4.340 0.000 0.000 0.277 204 R C -1.145 175.109 176.300 -0.077 0.000 0.987 204 R CA -0.972 55.106 56.100 -0.036 0.000 0.901 204 R CB 2.586 32.844 30.300 -0.070 0.000 1.207 204 R HN 0.557 nan 8.270 nan 0.000 0.463 205 Q N 3.099 122.868 119.800 -0.052 0.000 2.372 205 Q HA 0.350 4.690 4.340 0.000 0.000 0.259 205 Q C -0.863 175.077 176.000 -0.099 0.000 0.993 205 Q CA -0.487 55.259 55.803 -0.095 0.000 0.854 205 Q CB 0.982 29.692 28.738 -0.047 0.000 1.231 205 Q HN 0.474 nan 8.270 nan 0.000 0.462 206 L N 3.328 124.390 121.223 -0.267 0.000 2.417 206 L HA 0.461 4.802 4.340 0.000 0.000 0.268 206 L C -0.468 176.380 176.870 -0.037 0.000 1.158 206 L CA -0.736 53.945 54.840 -0.264 0.000 0.819 206 L CB 1.059 42.578 42.059 -0.900 0.000 1.112 206 L HN 0.370 nan 8.230 nan 0.000 0.458 207 V N 1.627 121.671 119.914 0.217 0.000 2.525 207 V HA 0.205 4.325 4.120 0.000 0.000 0.299 207 V C -0.606 175.543 176.094 0.091 0.000 1.034 207 V CA -0.600 61.770 62.300 0.117 0.000 0.863 207 V CB 1.964 33.755 31.823 -0.054 0.000 0.999 207 V HN 0.915 nan 8.190 nan 0.000 0.423 208 c N 6.204 124.780 118.600 -0.039 0.000 2.251 208 c HA 0.530 5.100 4.570 0.000 0.000 0.323 208 c C 0.115 173.861 174.090 -0.574 0.000 1.241 208 c CA -0.442 55.690 56.329 -0.329 0.000 1.601 208 c CB -0.719 41.433 42.510 -0.597 0.000 2.251 208 c HN 0.907 nan 8.230 nan 0.000 0.488 209 H N 4.909 123.628 119.070 -0.584 0.000 2.652 209 H HA 0.360 4.916 4.556 0.000 0.000 0.298 209 H C -0.342 174.538 175.328 -0.747 0.000 1.076 209 H CA -0.021 55.502 56.048 -0.875 0.000 1.360 209 H CB 1.120 29.797 29.762 -1.808 0.000 1.421 209 H HN 0.492 nan 8.280 nan 0.000 0.464 210 V N 3.084 122.729 119.914 -0.448 0.000 2.384 210 V HA 0.290 4.411 4.120 0.000 0.000 0.287 210 V C 0.308 176.498 176.094 0.160 0.000 1.020 210 V CA -0.450 61.757 62.300 -0.154 0.000 0.850 210 V CB 1.643 33.331 31.823 -0.224 0.000 0.987 210 V HN 0.688 nan 8.190 nan 0.000 0.436 211 S N 2.577 118.522 115.700 0.408 0.000 2.540 211 S HA 0.717 5.187 4.470 0.000 0.000 0.275 211 S C 0.426 175.287 174.600 0.434 0.000 1.123 211 S CA 0.405 58.940 58.200 0.558 0.000 0.907 211 S CB 1.635 65.281 63.200 0.742 0.000 1.081 211 S HN 1.885 nan 8.310 nan 0.000 0.476 212 G N 2.559 111.523 108.800 0.273 0.000 2.132 212 G HA2 -0.179 3.781 3.960 0.000 0.000 0.228 212 G HA3 -0.179 3.781 3.960 0.000 0.000 0.228 212 G C -0.256 174.754 174.900 0.183 0.000 1.000 212 G CA 0.384 45.583 45.100 0.166 0.000 0.693 212 G HN 1.190 nan 8.290 nan 0.000 0.515 213 F N -0.892 119.164 119.950 0.178 0.000 2.425 213 F HA 0.873 5.400 4.527 0.000 0.000 0.331 213 F C -0.278 175.756 175.800 0.390 0.000 1.085 213 F CA -2.532 55.523 58.000 0.092 0.000 1.028 213 F CB 1.206 40.076 39.000 -0.216 0.000 1.177 213 F HN 0.132 nan 8.300 nan 0.000 0.487 214 Y N 3.004 123.560 120.300 0.427 0.000 2.482 214 Y HA 0.511 5.062 4.550 0.000 0.000 0.334 214 Y C -2.884 173.321 175.900 0.508 0.000 1.091 214 Y CA -2.436 55.939 58.100 0.458 0.000 1.027 214 Y CB 2.546 41.164 38.460 0.263 0.000 1.306 214 Y HN 0.461 nan 8.280 nan 0.000 0.446 215 P HA 0.188 nan 4.420 nan 0.000 0.277 215 P C 0.149 177.429 177.300 -0.033 0.000 1.276 215 P CA -0.214 62.489 63.100 -0.661 0.000 0.788 215 P CB 0.966 32.364 31.700 -0.503 0.000 1.114 216 K N 0.069 120.341 120.400 -0.213 0.000 2.032 216 K HA -0.058 4.262 4.320 0.000 0.000 0.209 216 K C -1.257 175.318 176.600 -0.042 0.000 1.048 216 K CA 1.126 57.250 56.287 -0.273 0.000 0.927 216 K CB -1.654 30.363 32.500 -0.804 0.000 0.712 216 K HN 0.477 nan 8.250 nan 0.000 0.441 217 P HA -0.044 nan 4.420 nan 0.000 0.264 217 P C -1.127 176.212 177.300 0.064 0.000 1.193 217 P CA 0.341 63.412 63.100 -0.048 0.000 0.763 217 P CB 1.208 32.833 31.700 -0.124 0.000 0.810 218 V N 4.619 124.607 119.914 0.122 0.000 3.120 218 V HA 0.630 4.750 4.120 0.000 0.000 0.303 218 V C -2.050 174.078 176.094 0.056 0.000 1.238 218 V CA -0.759 61.554 62.300 0.022 0.000 1.008 218 V CB 2.296 33.943 31.823 -0.294 0.000 1.064 218 V HN 0.565 nan 8.190 nan 0.000 0.434 219 W N 5.086 126.289 121.300 -0.162 0.000 2.475 219 W HA 0.776 5.436 4.660 0.000 0.000 0.320 219 W C -1.521 174.873 176.519 -0.208 0.000 1.022 219 W CA -0.410 56.841 57.345 -0.157 0.000 1.240 219 W CB 1.790 31.176 29.460 -0.123 0.000 1.328 219 W HN 0.452 nan 8.180 nan 0.000 0.439 220 V N 8.152 127.724 119.914 -0.570 0.000 2.482 220 V HA 0.517 4.637 4.120 0.000 0.000 0.295 220 V C -0.176 175.409 176.094 -0.847 0.000 1.026 220 V CA -0.801 61.147 62.300 -0.586 0.000 0.856 220 V CB 1.293 32.823 31.823 -0.488 0.000 1.001 220 V HN 0.516 nan 8.190 nan 0.000 0.424 221 M N 3.170 122.264 119.600 -0.843 0.000 2.550 221 M HA 0.477 4.957 4.480 0.000 0.000 0.292 221 M C -1.441 174.584 176.300 -0.458 0.000 1.221 221 M CA -0.375 54.517 55.300 -0.680 0.000 0.873 221 M CB 2.787 34.882 32.600 -0.842 0.000 1.727 221 M HN 0.632 nan 8.290 nan 0.000 0.459 222 W N 3.218 124.382 121.300 -0.228 0.000 2.315 222 W HA 0.530 5.190 4.660 0.000 0.000 0.316 222 W C -0.184 176.278 176.519 -0.095 0.000 1.211 222 W CA -0.329 56.928 57.345 -0.146 0.000 1.201 222 W CB 0.851 30.229 29.460 -0.136 0.000 1.184 222 W HN 0.303 nan 8.180 nan 0.000 0.544 223 M N 3.258 122.966 119.600 0.180 0.000 2.530 223 M HA 0.422 4.902 4.480 0.000 0.000 0.307 223 M C -0.235 176.146 176.300 0.135 0.000 1.161 223 M CA -1.047 54.326 55.300 0.122 0.000 0.903 223 M CB 2.311 34.956 32.600 0.075 0.000 1.711 223 M HN 0.394 nan 8.290 nan 0.000 0.451 224 R N 0.986 121.551 120.500 0.109 0.000 3.301 224 R HA 0.439 4.779 4.340 0.000 0.000 0.286 224 R C 1.013 177.378 176.300 0.107 0.000 1.386 224 R CA 0.248 56.412 56.100 0.107 0.000 1.607 224 R CB 0.240 30.584 30.300 0.074 0.000 1.305 224 R HN 1.131 nan 8.270 nan 0.000 0.637 225 G N 1.899 110.777 108.800 0.130 0.000 4.862 225 G HA2 -0.475 3.485 3.960 0.000 0.000 0.344 225 G HA3 -0.475 3.485 3.960 0.000 0.000 0.344 225 G C 0.903 175.857 174.900 0.090 0.000 1.365 225 G CA 0.953 46.128 45.100 0.125 0.000 1.066 225 G HN 0.494 nan 8.290 nan 0.000 0.808 226 D N 0.798 121.243 120.400 0.074 0.000 2.162 226 D HA 0.078 4.718 4.640 0.000 0.000 0.203 226 D C 1.106 177.443 176.300 0.062 0.000 0.967 226 D CA 0.927 54.962 54.000 0.059 0.000 0.840 226 D CB 0.007 40.834 40.800 0.046 0.000 0.972 226 D HN 0.451 nan 8.370 nan 0.000 0.482 227 Q N 1.108 120.947 119.800 0.066 0.000 2.290 227 Q HA 0.254 4.594 4.340 0.000 0.000 0.259 227 Q C -0.587 175.461 176.000 0.079 0.000 0.941 227 Q CA -0.245 55.596 55.803 0.064 0.000 0.912 227 Q CB 1.696 30.463 28.738 0.048 0.000 1.244 227 Q HN 0.222 nan 8.270 nan 0.000 0.441 228 E N 2.192 122.444 120.200 0.087 0.000 2.324 228 E HA 0.022 4.372 4.350 0.000 0.000 0.271 228 E C -0.335 176.296 176.600 0.052 0.000 1.028 228 E CA -0.168 56.284 56.400 0.087 0.000 0.890 228 E CB 0.652 30.418 29.700 0.111 0.000 1.004 228 E HN 0.132 nan 8.360 nan 0.000 0.431 229 Q N 3.274 123.107 119.800 0.055 0.000 2.324 229 Q HA -0.017 4.324 4.340 0.000 0.000 0.257 229 Q C 0.575 176.581 176.000 0.010 0.000 1.080 229 Q CA 0.056 55.881 55.803 0.037 0.000 0.907 229 Q CB 0.977 29.749 28.738 0.056 0.000 1.274 229 Q HN 0.517 nan 8.270 nan 0.000 0.434 230 Q N 1.289 121.089 119.800 -0.000 0.000 2.364 230 Q HA -0.081 4.259 4.340 0.000 0.000 0.209 230 Q C 1.480 177.470 176.000 -0.017 0.000 0.977 230 Q CA 1.157 56.955 55.803 -0.009 0.000 0.885 230 Q CB -0.042 28.692 28.738 -0.006 0.000 0.941 230 Q HN 0.778 nan 8.270 nan 0.000 0.464 231 G N 0.122 108.908 108.800 -0.024 0.000 2.920 231 G HA2 -0.047 3.913 3.960 0.000 0.000 0.208 231 G HA3 -0.047 3.913 3.960 0.000 0.000 0.208 231 G C 0.295 175.184 174.900 -0.018 0.000 1.159 231 G CA -0.053 45.027 45.100 -0.034 0.000 0.784 231 G HN 0.167 nan 8.290 nan 0.000 0.535 232 T N 1.649 116.204 114.554 0.001 0.000 2.829 232 T HA 0.067 4.417 4.350 0.000 0.000 0.293 232 T C -0.316 174.399 174.700 0.026 0.000 0.970 232 T CA 0.170 62.296 62.100 0.043 0.000 1.168 232 T CB 0.408 69.297 68.868 0.035 0.000 0.911 232 T HN 0.303 nan 8.240 nan 0.000 0.535 233 H N 4.259 123.297 119.070 -0.054 0.000 2.595 233 H HA 0.304 4.860 4.556 0.000 0.000 0.313 233 H C 0.086 175.348 175.328 -0.109 0.000 1.023 233 H CA -0.820 55.180 56.048 -0.080 0.000 1.218 233 H CB 0.513 30.232 29.762 -0.072 0.000 1.403 233 H HN 0.515 nan 8.280 nan 0.000 0.477 234 R N 3.481 123.645 120.500 -0.560 0.000 2.370 234 R HA 0.212 4.552 4.340 0.000 0.000 0.309 234 R C 0.186 176.087 176.300 -0.665 0.000 1.059 234 R CA -0.075 55.711 56.100 -0.524 0.000 0.981 234 R CB 0.422 30.472 30.300 -0.418 0.000 0.972 234 R HN 0.767 nan 8.270 nan 0.000 0.437 235 G N 2.369 110.909 108.800 -0.434 0.000 2.563 235 G HA2 0.042 4.003 3.960 0.000 0.000 0.283 235 G HA3 0.042 4.003 3.960 0.000 0.000 0.283 235 G C -0.642 174.091 174.900 -0.278 0.000 1.309 235 G CA -0.579 44.360 45.100 -0.267 0.000 1.022 235 G HN 0.590 nan 8.290 nan 0.000 0.501 236 D N -0.739 119.586 120.400 -0.123 0.000 2.339 236 D HA 0.220 4.860 4.640 0.000 0.000 0.245 236 D C -0.220 176.032 176.300 -0.081 0.000 1.115 236 D CA 0.185 54.151 54.000 -0.057 0.000 0.917 236 D CB 0.831 41.666 40.800 0.058 0.000 1.192 236 D HN 0.036 nan 8.370 nan 0.000 0.428 237 F N 1.257 121.207 119.950 -0.001 0.000 2.506 237 F HA 0.164 4.691 4.527 0.000 0.000 0.371 237 F C 0.541 176.518 175.800 0.295 0.000 1.078 237 F CA -0.153 57.885 58.000 0.063 0.000 1.195 237 F CB 0.302 39.118 39.000 -0.306 0.000 1.099 237 F HN -0.081 nan 8.300 nan 0.000 0.548 238 L N 6.340 127.912 121.223 0.582 0.000 2.329 238 L HA 0.521 4.861 4.340 0.000 0.000 0.279 238 L C -2.357 174.823 176.870 0.517 0.000 1.014 238 L CA -2.214 52.934 54.840 0.513 0.000 0.814 238 L CB 1.874 44.192 42.059 0.431 0.000 1.257 238 L HN 0.325 nan 8.230 nan 0.000 0.424 239 P HA 0.247 nan 4.420 nan 0.000 0.282 239 P C -1.352 175.846 177.300 -0.170 0.000 1.259 239 P CA -0.648 62.282 63.100 -0.283 0.000 0.826 239 P CB 1.186 32.651 31.700 -0.391 0.000 1.064 240 N N 0.028 118.562 118.700 -0.277 0.000 2.466 240 N HA 0.294 5.034 4.740 0.000 0.000 0.294 240 N C 1.271 176.678 175.510 -0.170 0.000 1.129 240 N CA -0.535 52.418 53.050 -0.162 0.000 0.931 240 N CB 1.355 39.770 38.487 -0.121 0.000 1.193 240 N HN 0.355 nan 8.380 nan 0.000 0.500 241 A N 0.805 123.563 122.820 -0.105 0.000 1.986 241 A HA -0.191 4.129 4.320 0.000 0.000 0.220 241 A C 1.021 178.550 177.584 -0.092 0.000 1.171 241 A CA 1.747 53.735 52.037 -0.082 0.000 0.640 241 A CB -0.399 18.566 19.000 -0.057 0.000 0.811 241 A HN 0.768 nan 8.150 nan 0.000 0.451 242 D N -0.547 119.792 120.400 -0.102 0.000 2.352 242 D HA 0.066 4.706 4.640 0.000 0.000 0.236 242 D C -0.199 176.014 176.300 -0.144 0.000 1.148 242 D CA 0.359 54.299 54.000 -0.100 0.000 0.844 242 D CB -0.977 39.779 40.800 -0.073 0.000 0.933 242 D HN 0.581 nan 8.370 nan 0.000 0.507 243 E N -0.429 119.658 120.200 -0.189 0.000 2.340 243 E HA -0.172 4.178 4.350 0.000 0.000 0.240 243 E C -0.393 176.016 176.600 -0.318 0.000 1.154 243 E CA 0.851 57.097 56.400 -0.257 0.000 0.717 243 E CB -2.234 27.354 29.700 -0.187 0.000 1.250 243 E HN 0.691 nan 8.360 nan 0.000 0.386 244 T N -3.545 110.804 114.554 -0.342 0.000 2.888 244 T HA 0.702 5.052 4.350 0.000 0.000 0.288 244 T C -0.460 173.931 174.700 -0.516 0.000 1.063 244 T CA -0.929 61.013 62.100 -0.263 0.000 1.010 244 T CB 1.429 70.248 68.868 -0.081 0.000 1.214 244 T HN 0.251 nan 8.240 nan 0.000 0.533 245 W N -0.218 120.875 121.300 -0.345 0.000 2.719 245 W HA 0.687 5.347 4.660 0.000 0.000 0.352 245 W C -1.131 175.119 176.519 -0.448 0.000 1.085 245 W CA -0.941 56.119 57.345 -0.476 0.000 1.187 245 W CB 1.539 30.595 29.460 -0.673 0.000 1.417 245 W HN 0.802 nan 8.180 nan 0.000 0.557 246 Y N 3.005 123.410 120.300 0.175 0.000 2.442 246 Y HA 0.745 5.295 4.550 0.000 0.000 0.344 246 Y C -1.671 174.396 175.900 0.279 0.000 0.976 246 Y CA -1.507 56.740 58.100 0.244 0.000 1.040 246 Y CB 1.289 39.860 38.460 0.185 0.000 1.228 246 Y HN 0.416 nan 8.280 nan 0.000 0.451 247 L N 6.252 127.218 121.223 -0.429 0.000 2.505 247 L HA 0.491 4.831 4.340 0.000 0.000 0.259 247 L C -1.984 174.451 176.870 -0.726 0.000 0.952 247 L CA -0.396 54.127 54.840 -0.529 0.000 0.840 247 L CB 2.222 44.009 42.059 -0.453 0.000 1.358 247 L HN 0.782 nan 8.230 nan 0.000 0.409 248 Q N 4.059 123.515 119.800 -0.574 0.000 2.337 248 Q HA 0.856 5.197 4.340 0.000 0.000 0.270 248 Q C -1.570 174.243 176.000 -0.311 0.000 1.043 248 Q CA -0.862 54.659 55.803 -0.470 0.000 0.794 248 Q CB 2.356 30.853 28.738 -0.402 0.000 1.281 248 Q HN 0.782 nan 8.270 nan 0.000 0.446 249 A N 2.310 124.963 122.820 -0.278 0.000 2.292 249 A HA 0.662 4.982 4.320 0.000 0.000 0.319 249 A C -0.058 177.612 177.584 0.144 0.000 1.206 249 A CA -0.388 51.573 52.037 -0.127 0.000 0.835 249 A CB 1.092 19.955 19.000 -0.227 0.000 1.164 249 A HN 0.820 nan 8.150 nan 0.000 0.505 250 T N -0.047 114.606 114.554 0.163 0.000 2.925 250 T HA 0.688 5.038 4.350 0.000 0.000 0.285 250 T C -0.740 173.962 174.700 0.003 0.000 1.021 250 T CA -0.648 61.530 62.100 0.129 0.000 1.042 250 T CB 1.243 70.141 68.868 0.049 0.000 1.037 250 T HN 0.891 nan 8.240 nan 0.000 0.481 251 L N 1.824 122.867 121.223 -0.300 0.000 2.438 251 L HA 0.486 4.826 4.340 0.000 0.000 0.270 251 L C -1.157 175.483 176.870 -0.384 0.000 0.972 251 L CA -0.428 54.131 54.840 -0.468 0.000 0.831 251 L CB 2.119 43.573 42.059 -1.010 0.000 1.273 251 L HN 0.908 nan 8.230 nan 0.000 0.405 252 D N 4.749 125.005 120.400 -0.240 0.000 2.411 252 D HA 0.351 4.991 4.640 0.000 0.000 0.225 252 D C -0.607 175.618 176.300 -0.126 0.000 1.156 252 D CA -0.126 53.778 54.000 -0.160 0.000 0.874 252 D CB 1.171 41.901 40.800 -0.117 0.000 1.034 252 D HN 0.431 nan 8.370 nan 0.000 0.502 253 V N 1.209 121.022 119.914 -0.168 0.000 2.850 253 V HA 0.521 4.641 4.120 0.000 0.000 0.315 253 V C 0.129 176.136 176.094 -0.145 0.000 1.064 253 V CA -1.028 61.167 62.300 -0.173 0.000 0.979 253 V CB 1.751 33.385 31.823 -0.315 0.000 1.039 253 V HN 0.410 nan 8.190 nan 0.000 0.452 254 E N 2.053 122.103 120.200 -0.249 0.000 2.290 254 E HA 0.531 4.881 4.350 0.000 0.000 0.277 254 E C 0.434 176.832 176.600 -0.338 0.000 1.035 254 E CA -0.227 55.868 56.400 -0.508 0.000 0.873 254 E CB 1.079 30.515 29.700 -0.441 0.000 1.029 254 E HN 1.186 nan 8.360 nan 0.000 0.419 255 A N 3.591 126.216 122.820 -0.326 0.000 2.573 255 A HA 0.299 4.619 4.320 0.000 0.000 0.250 255 A C 1.225 178.705 177.584 -0.173 0.000 1.049 255 A CA 0.993 52.900 52.037 -0.218 0.000 0.767 255 A CB -0.586 18.305 19.000 -0.180 0.000 0.965 255 A HN 0.968 nan 8.150 nan 0.000 0.514 256 G N 1.893 110.603 108.800 -0.149 0.000 2.253 256 G HA2 -0.183 3.777 3.960 0.000 0.000 0.209 256 G HA3 -0.183 3.777 3.960 0.000 0.000 0.209 256 G C 0.460 175.293 174.900 -0.112 0.000 0.997 256 G CA 0.390 45.430 45.100 -0.101 0.000 0.640 256 G HN 0.706 nan 8.290 nan 0.000 0.496 257 E N 0.383 120.482 120.200 -0.169 0.000 2.463 257 E HA 0.233 4.583 4.350 0.000 0.000 0.193 257 E C 1.697 178.170 176.600 -0.213 0.000 1.041 257 E CA 0.240 56.546 56.400 -0.158 0.000 0.879 257 E CB 0.172 29.777 29.700 -0.158 0.000 0.997 257 E HN 0.583 nan 8.360 nan 0.000 0.478 258 E N 1.452 121.454 120.200 -0.329 0.000 2.077 258 E HA -0.082 4.268 4.350 0.000 0.000 0.193 258 E C 0.741 177.232 176.600 -0.181 0.000 0.989 258 E CA 0.771 56.840 56.400 -0.551 0.000 0.800 258 E CB -0.082 28.843 29.700 -1.291 0.000 0.746 258 E HN 0.179 nan 8.360 nan 0.000 0.452 259 A N 0.176 123.009 122.820 0.022 0.000 2.546 259 A HA 0.390 4.710 4.320 0.000 0.000 0.243 259 A C 1.359 179.023 177.584 0.133 0.000 1.063 259 A CA 0.808 52.953 52.037 0.180 0.000 0.757 259 A CB -0.500 18.596 19.000 0.161 0.000 0.991 259 A HN 0.462 nan 8.150 nan 0.000 0.503 260 G N 1.141 110.066 108.800 0.207 0.000 2.194 260 G HA2 -0.177 3.783 3.960 0.000 0.000 0.236 260 G HA3 -0.177 3.783 3.960 0.000 0.000 0.236 260 G C 0.066 175.102 174.900 0.227 0.000 0.987 260 G CA 0.210 45.425 45.100 0.191 0.000 0.635 260 G HN 0.776 nan 8.290 nan 0.000 0.520 261 L N 0.845 122.208 121.223 0.232 0.000 2.379 261 L HA 0.800 5.140 4.340 0.000 0.000 0.269 261 L C 0.597 177.667 176.870 0.333 0.000 1.084 261 L CA -0.179 54.808 54.840 0.245 0.000 0.802 261 L CB 1.754 43.890 42.059 0.129 0.000 1.175 261 L HN 0.452 nan 8.230 nan 0.000 0.448 262 A N 1.126 124.090 122.820 0.240 0.000 2.539 262 A HA 0.536 4.856 4.320 0.000 0.000 0.296 262 A C -1.435 176.026 177.584 -0.205 0.000 1.073 262 A CA -0.494 51.501 52.037 -0.069 0.000 0.700 262 A CB 1.667 20.347 19.000 -0.532 0.000 1.296 262 A HN 0.732 nan 8.150 nan 0.000 0.405 263 c N 1.849 120.117 118.600 -0.553 0.000 2.273 263 c HA 0.749 5.319 4.570 0.000 0.000 0.328 263 c C 0.314 174.107 174.090 -0.495 0.000 1.275 263 c CA -0.430 55.375 56.329 -0.873 0.000 1.704 263 c CB -0.488 41.338 42.510 -1.140 0.000 2.326 263 c HN 0.836 nan 8.230 nan 0.000 0.517 264 R N 4.858 125.139 120.500 -0.365 0.000 2.338 264 R HA 0.702 5.042 4.340 0.000 0.000 0.317 264 R C -1.520 174.750 176.300 -0.051 0.000 0.968 264 R CA -0.355 55.667 56.100 -0.130 0.000 0.849 264 R CB 1.224 31.566 30.300 0.070 0.000 1.128 264 R HN 0.666 nan 8.270 nan 0.000 0.448 265 V N 5.101 124.993 119.914 -0.038 0.000 2.409 265 V HA 0.370 4.490 4.120 0.000 0.000 0.291 265 V C -0.460 175.674 176.094 0.067 0.000 1.020 265 V CA -0.843 61.448 62.300 -0.015 0.000 0.848 265 V CB 1.578 33.323 31.823 -0.130 0.000 0.990 265 V HN 0.732 nan 8.190 nan 0.000 0.430 266 K N 4.115 124.619 120.400 0.173 0.000 2.182 266 K HA 0.665 4.985 4.320 0.000 0.000 0.262 266 K C -0.843 175.817 176.600 0.100 0.000 0.957 266 K CA -0.722 55.612 56.287 0.077 0.000 0.842 266 K CB 1.584 34.055 32.500 -0.049 0.000 1.099 266 K HN 0.785 nan 8.250 nan 0.000 0.438 267 H N 0.508 119.550 119.070 -0.047 0.000 3.085 267 H HA 0.014 4.570 4.556 0.000 0.000 0.356 267 H C 0.303 175.624 175.328 -0.013 0.000 1.178 267 H CA -0.208 55.815 56.048 -0.042 0.000 1.214 267 H CB 1.934 31.657 29.762 -0.065 0.000 1.881 267 H HN 0.667 nan 8.280 nan 0.000 0.538 268 S N 1.822 117.276 115.700 -0.410 0.000 2.440 268 S HA -0.190 4.281 4.470 0.000 0.000 0.238 268 S C 1.632 176.250 174.600 0.030 0.000 1.010 268 S CA 1.417 59.505 58.200 -0.186 0.000 0.972 268 S CB -0.350 62.697 63.200 -0.255 0.000 0.774 268 S HN 0.541 nan 8.310 nan 0.000 0.501 269 S N 1.013 116.886 115.700 0.288 0.000 2.561 269 S HA 0.263 4.733 4.470 0.000 0.000 0.225 269 S C 1.401 176.105 174.600 0.174 0.000 0.977 269 S CA 0.050 58.419 58.200 0.282 0.000 0.926 269 S CB -0.560 62.872 63.200 0.387 0.000 0.769 269 S HN 0.555 nan 8.310 nan 0.000 0.533 270 L N 0.841 122.151 121.223 0.144 0.000 2.585 270 L HA 0.352 4.692 4.340 0.000 0.000 0.226 270 L C 1.645 178.543 176.870 0.048 0.000 1.113 270 L CA 0.229 55.122 54.840 0.088 0.000 0.876 270 L CB -0.775 41.332 42.059 0.079 0.000 1.072 270 L HN 0.598 nan 8.230 nan 0.000 0.468 271 G N 0.614 109.436 108.800 0.037 0.000 2.539 271 G HA2 -0.305 3.655 3.960 0.000 0.000 0.256 271 G HA3 -0.305 3.655 3.960 0.000 0.000 0.256 271 G C 0.695 175.592 174.900 -0.005 0.000 1.233 271 G CA -0.180 44.928 45.100 0.013 0.000 0.936 271 G HN 0.284 nan 8.290 nan 0.000 0.571 272 G N -0.296 108.495 108.800 -0.015 0.000 2.985 272 G HA2 0.333 4.293 3.960 0.000 0.000 0.209 272 G HA3 0.333 4.293 3.960 0.000 0.000 0.209 272 G C 0.807 175.690 174.900 -0.029 0.000 1.165 272 G CA 0.972 46.051 45.100 -0.034 0.000 0.776 272 G HN 0.720 nan 8.290 nan 0.000 0.541 273 Q N 2.231 122.025 119.800 -0.009 0.000 2.513 273 Q HA 0.142 4.482 4.340 0.000 0.000 0.227 273 Q C -0.689 175.309 176.000 -0.003 0.000 1.257 273 Q CA -0.492 55.309 55.803 -0.003 0.000 0.915 273 Q CB 0.470 29.214 28.738 0.009 0.000 1.507 273 Q HN 0.258 nan 8.270 nan 0.000 0.543 274 D N 1.415 121.804 120.400 -0.017 0.000 2.362 274 D HA 0.066 4.706 4.640 0.000 0.000 0.238 274 D C 0.159 176.449 176.300 -0.018 0.000 1.212 274 D CA 0.192 54.181 54.000 -0.019 0.000 0.902 274 D CB 0.897 41.675 40.800 -0.035 0.000 1.180 274 D HN 0.372 nan 8.370 nan 0.000 0.445 275 I N 1.533 122.086 120.570 -0.028 0.000 2.312 275 I HA 0.158 4.328 4.170 0.000 0.000 0.291 275 I C -0.212 175.848 176.117 -0.095 0.000 1.031 275 I CA -0.430 60.839 61.300 -0.052 0.000 1.293 275 I CB 0.353 38.320 38.000 -0.055 0.000 1.403 275 I HN 0.025 nan 8.210 nan 0.000 0.484 276 I N 7.702 128.208 120.570 -0.107 0.000 2.378 276 I HA 0.367 4.537 4.170 0.000 0.000 0.291 276 I C -0.397 175.578 176.117 -0.238 0.000 0.992 276 I CA -0.177 60.995 61.300 -0.214 0.000 1.154 276 I CB 1.351 39.222 38.000 -0.214 0.000 1.315 276 I HN 0.328 nan 8.210 nan 0.000 0.448 277 L N 6.873 127.907 121.223 -0.316 0.000 2.316 277 L HA 0.468 4.808 4.340 0.000 0.000 0.280 277 L C -1.068 175.683 176.870 -0.198 0.000 1.006 277 L CA -0.707 54.016 54.840 -0.194 0.000 0.836 277 L CB 0.840 42.816 42.059 -0.138 0.000 1.221 277 L HN 0.463 nan 8.230 nan 0.000 0.418 278 Y N 0.775 121.118 120.300 0.072 0.000 2.304 278 Y HA 0.069 4.619 4.550 0.000 0.000 0.328 278 Y C 0.001 176.043 175.900 0.236 0.000 1.123 278 Y CA -0.036 58.162 58.100 0.164 0.000 1.218 278 Y CB 0.905 39.450 38.460 0.143 0.000 1.207 278 Y HN 0.502 nan 8.280 nan 0.000 0.495 279 W N 4.545 126.009 121.300 0.274 0.000 2.598 279 W HA 0.407 5.067 4.660 0.000 0.000 0.396 279 W C 0.541 177.297 176.519 0.395 0.000 1.142 279 W CA 1.164 58.686 57.345 0.296 0.000 1.568 279 W CB -0.296 29.318 29.460 0.257 0.000 1.637 279 W HN 0.816 nan 8.180 nan 0.000 0.417 283 H N 0.274 119.391 119.070 0.078 0.000 2.352 283 H HA -0.224 4.332 4.556 0.000 0.000 0.299 283 H C 2.056 177.459 175.328 0.124 0.000 1.097 283 H CA 2.642 58.746 56.048 0.094 0.000 1.311 283 H CB 0.167 29.998 29.762 0.114 0.000 1.377 283 H HN 0.452 nan 8.280 nan 0.000 0.504 284 H N 0.608 119.777 119.070 0.166 0.000 2.389 284 H HA -0.069 4.487 4.556 0.000 0.000 0.299 284 H C 2.321 177.613 175.328 -0.058 0.000 1.081 284 H CA 1.409 57.485 56.048 0.046 0.000 1.345 284 H CB -0.204 29.534 29.762 -0.041 0.000 1.393 284 H HN 0.242 nan 8.280 nan 0.000 0.520 285 I N 0.324 120.804 120.570 -0.149 0.000 2.179 285 I HA -0.233 3.938 4.170 0.000 0.000 0.242 285 I C 2.498 178.529 176.117 -0.142 0.000 1.088 285 I CA 0.949 62.118 61.300 -0.218 0.000 1.357 285 I CB -1.110 36.813 38.000 -0.128 0.000 1.051 285 I HN 0.307 nan 8.210 nan 0.000 0.409 286 L N 0.057 121.221 121.223 -0.099 0.000 2.093 286 L HA -0.195 4.145 4.340 0.000 0.000 0.208 286 L C 2.142 178.956 176.870 -0.094 0.000 1.085 286 L CA 1.168 55.949 54.840 -0.097 0.000 0.755 286 L CB -0.640 41.350 42.059 -0.114 0.000 0.904 286 L HN 0.154 nan 8.230 nan 0.000 0.435 287 D N 0.305 120.654 120.400 -0.086 0.000 2.144 287 D HA -0.129 4.512 4.640 0.000 0.000 0.200 287 D C 2.228 178.532 176.300 0.007 0.000 0.978 287 D CA 1.404 55.386 54.000 -0.029 0.000 0.833 287 D CB 0.018 40.861 40.800 0.073 0.000 0.961 287 D HN 0.271 nan 8.370 nan 0.000 0.470 288 A N 0.250 123.064 122.820 -0.011 0.000 1.968 288 A HA -0.157 4.163 4.320 0.000 0.000 0.217 288 A C 1.980 179.561 177.584 -0.005 0.000 1.169 288 A CA 1.028 53.061 52.037 -0.006 0.000 0.638 288 A CB -0.455 18.460 19.000 -0.140 0.000 0.812 288 A HN 0.196 nan 8.150 nan 0.000 0.446 289 Q N -0.616 119.161 119.800 -0.038 0.000 2.369 289 Q HA -0.040 4.300 4.340 0.000 0.000 0.206 289 Q C 1.366 177.360 176.000 -0.010 0.000 0.963 289 Q CA 0.991 56.781 55.803 -0.022 0.000 0.894 289 Q CB -0.027 28.688 28.738 -0.039 0.000 0.965 289 Q HN 0.591 nan 8.270 nan 0.000 0.475 290 K N 0.163 120.550 120.400 -0.021 0.000 2.393 290 K HA 0.103 4.423 4.320 0.000 0.000 0.193 290 K C 1.284 177.868 176.600 -0.027 0.000 1.026 290 K CA 0.294 56.562 56.287 -0.032 0.000 1.064 290 K CB 0.468 32.931 32.500 -0.061 0.000 0.833 290 K HN 0.257 nan 8.250 nan 0.000 0.521 291 M N -1.591 118.012 119.600 0.006 0.000 2.603 291 M HA 0.250 4.730 4.480 0.000 0.000 0.380 291 M C -0.603 175.770 176.300 0.123 0.000 1.158 291 M CA -0.388 54.918 55.300 0.010 0.000 0.921 291 M CB 0.581 33.164 32.600 -0.028 0.000 1.417 291 M HN -0.366 nan 8.290 nan 0.000 0.523 292 V N 3.958 123.968 119.914 0.160 0.000 2.763 292 V HA 0.196 4.316 4.120 0.000 0.000 0.306 292 V C -0.210 176.111 176.094 0.378 0.000 1.059 292 V CA 0.512 62.972 62.300 0.267 0.000 1.138 292 V CB 0.122 32.038 31.823 0.154 0.000 0.940 292 V HN 0.719 nan 8.190 nan 0.000 0.489 293 W N 4.734 126.078 121.300 0.073 0.000 2.961 293 W HA 0.398 5.058 4.660 0.000 0.000 0.368 293 W C 0.095 176.716 176.519 0.170 0.000 1.213 293 W CA -1.117 56.266 57.345 0.064 0.000 1.173 293 W CB 0.650 30.107 29.460 -0.005 0.000 1.487 293 W HN 0.532 nan 8.180 nan 0.000 0.585 294 N N 0.184 118.929 118.700 0.075 0.000 2.461 294 N HA -0.086 4.654 4.740 0.000 0.000 0.188 294 N C -0.103 175.245 175.510 -0.270 0.000 1.134 294 N CA 0.954 53.960 53.050 -0.073 0.000 0.878 294 N CB -0.762 37.721 38.487 -0.007 0.000 0.972 294 N HN 0.640 nan 8.380 nan 0.000 0.456 295 H N -1.192 117.177 119.070 -1.168 0.000 2.886 295 H HA -0.119 4.437 4.556 0.000 0.000 0.294 295 H C -0.888 174.114 175.328 -0.543 0.000 1.246 295 H CA 0.732 55.903 56.048 -1.462 0.000 1.142 295 H CB -1.942 27.270 29.762 -0.916 0.000 1.358 295 H HN 0.434 nan 8.280 nan 0.000 0.406 296 R N 0.808 121.191 120.500 -0.196 0.000 2.513 296 R HA 0.413 4.753 4.340 0.000 0.000 0.301 296 R C -0.742 175.791 176.300 0.389 0.000 0.968 296 R CA -0.698 55.406 56.100 0.007 0.000 0.872 296 R CB 1.720 31.899 30.300 -0.202 0.000 1.177 296 R HN 0.382 nan 8.270 nan 0.000 0.444 297 H N 4.519 123.720 119.070 0.219 0.000 2.690 297 H HA 0.063 4.619 4.556 0.000 0.000 0.280 297 H C 0.839 176.171 175.328 0.007 0.000 1.138 297 H CA -0.446 55.638 56.048 0.060 0.000 1.241 297 H CB 0.837 30.588 29.762 -0.019 0.000 1.394 297 H HN 0.811 nan 8.280 nan 0.000 0.489 298 H N 1.853 121.026 119.070 0.171 0.000 2.289 298 H HA -0.119 4.437 4.556 0.000 0.000 0.296 298 H C 0.079 175.499 175.328 0.154 0.000 1.091 298 H CA 1.325 57.512 56.048 0.230 0.000 1.274 298 H CB 0.334 30.186 29.762 0.150 0.000 1.364 298 H HN 0.623 nan 8.280 nan 0.000 0.490 299 H N 0.000 118.935 119.070 -0.224 0.000 2.539 299 H HA 0.000 4.556 4.556 0.000 0.000 0.296 299 H CA 0.000 56.019 56.048 -0.048 0.000 1.023 299 H CB 0.000 29.831 29.762 0.116 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496