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 3dfm_1_A DATA FIRST_RESID 8 DATA SEQUENCE TRLLAISPHL DDAVLSFGAG LAQAAQDGAN VLVYTVFAGA AQPPYSPAAQ DATA SEQUENCE RXHTIWGLAP DDDAVLYRRK EDIAALDHLR VAHRHGRFLD SIYRKLPDGR DATA SEQUENCE WLTAHVEGRQ KLAVNDHSPD SDHDLVGEVA DDIRSIIDEF DPTLVVTCAA DATA SEQUENCE IGEHPDHEAT RDAALFATHE KNVPVRLWED LPYAVFKSGA VELPQGFRLG DATA SEQUENCE SADVSSVKPE XRSQKFQAVE RYSSQXVLLN GSENNLFDRL DEHARQNAPH DATA SEQUENCE GGYGETTWPV VRSDDS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.721 174.700 0.034 0.000 1.109 8 T CA 0.000 62.119 62.100 0.031 0.000 1.349 8 T CB 0.000 68.901 68.868 0.055 0.000 0.612 9 R N 2.116 122.636 120.500 0.033 0.000 2.371 9 R HA 0.511 4.847 4.340 -0.008 0.000 0.312 9 R C -1.176 175.289 176.300 0.275 0.000 0.980 9 R CA -0.915 55.214 56.100 0.049 0.000 0.867 9 R CB 1.579 31.696 30.300 -0.304 0.000 1.163 9 R HN 0.337 nan 8.270 nan 0.000 0.492 10 L N 4.803 126.253 121.223 0.378 0.000 2.265 10 L HA 0.373 4.709 4.340 -0.008 0.000 0.289 10 L C -1.225 175.841 176.870 0.327 0.000 1.033 10 L CA -0.771 54.266 54.840 0.328 0.000 0.814 10 L CB 1.152 43.369 42.059 0.263 0.000 1.203 10 L HN 0.466 nan 8.230 nan 0.000 0.423 11 L N 5.978 127.361 121.223 0.267 0.000 2.262 11 L HA 0.785 5.120 4.340 -0.008 0.000 0.288 11 L C -0.202 176.742 176.870 0.123 0.000 1.035 11 L CA -0.144 54.736 54.840 0.066 0.000 0.820 11 L CB 0.936 43.031 42.059 0.060 0.000 1.204 11 L HN 0.757 nan 8.230 nan 0.000 0.424 12 A N 6.497 129.411 122.820 0.156 0.000 2.290 12 A HA 0.715 5.031 4.320 -0.008 0.000 0.310 12 A C -0.444 177.279 177.584 0.232 0.000 1.202 12 A CA -0.428 51.772 52.037 0.272 0.000 0.837 12 A CB 0.197 19.447 19.000 0.417 0.000 1.139 12 A HN 0.718 nan 8.150 nan 0.000 0.509 13 I N 2.310 122.981 120.570 0.170 0.000 2.390 13 I HA 0.241 4.407 4.170 -0.008 0.000 0.283 13 I C 0.361 176.518 176.117 0.067 0.000 1.016 13 I CA -0.122 61.236 61.300 0.097 0.000 1.151 13 I CB 1.677 39.699 38.000 0.035 0.000 1.293 13 I HN 0.540 nan 8.210 nan 0.000 0.458 14 S N 7.155 122.926 115.700 0.119 0.000 2.480 14 S HA 0.442 4.907 4.470 -0.008 0.000 0.286 14 S C -1.696 172.856 174.600 -0.079 0.000 1.180 14 S CA -1.612 56.683 58.200 0.159 0.000 1.075 14 S CB 1.420 64.727 63.200 0.178 0.000 0.996 14 S HN 0.295 nan 8.310 nan 0.000 0.487 15 P HA 0.029 nan 4.420 nan 0.000 0.215 15 P C -0.488 176.671 177.300 -0.235 0.000 1.157 15 P CA 1.318 64.248 63.100 -0.283 0.000 0.863 15 P CB 0.087 31.404 31.700 -0.638 0.000 0.787 16 H N -2.699 116.392 119.070 0.035 0.000 2.771 16 H HA 0.403 4.962 4.556 0.004 0.000 0.367 16 H C -0.288 175.026 175.328 -0.023 0.000 1.172 16 H CA -1.162 54.911 56.048 0.041 0.000 1.186 16 H CB 0.793 30.563 29.762 0.014 0.000 1.790 16 H HN -0.227 nan 8.280 nan 0.000 0.556 17 L N 2.730 124.008 121.223 0.092 0.000 2.617 17 L HA 0.067 4.403 4.340 -0.008 0.000 0.282 17 L C -0.206 176.514 176.870 -0.249 0.000 1.174 17 L CA 0.622 55.466 54.840 0.007 0.000 1.016 17 L CB -0.524 41.539 42.059 0.006 0.000 1.337 17 L HN 0.916 nan 8.230 nan 0.000 0.460 18 D N -1.445 118.731 120.400 -0.374 0.000 4.420 18 D HA -0.193 4.443 4.640 -0.008 0.000 0.114 18 D C 0.679 176.775 176.300 -0.339 0.000 0.396 18 D CA 0.150 53.621 54.000 -0.881 0.000 0.581 18 D CB -0.729 39.342 40.800 -1.214 0.000 1.638 18 D HN 0.276 nan 8.370 nan 0.000 0.052 19 D N 1.520 121.857 120.400 -0.104 0.000 2.117 19 D HA 0.001 4.636 4.640 -0.008 0.000 0.197 19 D C 2.174 178.365 176.300 -0.183 0.000 0.987 19 D CA 2.252 56.254 54.000 0.004 0.000 0.829 19 D CB -0.310 40.572 40.800 0.136 0.000 0.961 19 D HN 0.517 nan 8.370 nan 0.000 0.460 20 A N 0.802 123.508 122.820 -0.190 0.000 1.902 20 A HA -0.134 4.182 4.320 -0.008 0.000 0.217 20 A C 2.577 179.966 177.584 -0.325 0.000 1.181 20 A CA 1.237 52.976 52.037 -0.496 0.000 0.623 20 A CB -0.712 18.241 19.000 -0.078 0.000 0.818 20 A HN 0.143 nan 8.150 nan 0.000 0.443 21 V N -0.123 119.731 119.914 -0.099 0.000 2.323 21 V HA -0.211 3.904 4.120 -0.008 0.000 0.244 21 V C 2.559 178.658 176.094 0.008 0.000 1.041 21 V CA 1.809 64.124 62.300 0.025 0.000 1.025 21 V CB -0.730 31.235 31.823 0.236 0.000 0.656 21 V HN 0.556 nan 8.190 nan 0.000 0.451 22 L N -0.078 121.120 121.223 -0.042 0.000 2.042 22 L HA -0.169 4.166 4.340 -0.008 0.000 0.210 22 L C 2.443 179.307 176.870 -0.010 0.000 1.076 22 L CA 1.921 56.759 54.840 -0.004 0.000 0.749 22 L CB -0.446 41.592 42.059 -0.036 0.000 0.893 22 L HN 0.319 nan 8.230 nan 0.000 0.432 23 S N -1.855 113.731 115.700 -0.189 0.000 2.470 23 S HA 0.047 4.512 4.470 -0.008 0.000 0.222 23 S C 1.040 175.554 174.600 -0.143 0.000 1.024 23 S CA 0.274 58.326 58.200 -0.247 0.000 0.931 23 S CB 0.242 63.059 63.200 -0.639 0.000 0.791 23 S HN 0.333 nan 8.310 nan 0.000 0.513 24 F N 1.091 120.771 119.950 -0.451 0.000 2.936 24 F HA 0.410 4.937 4.527 -0.001 0.000 0.334 24 F C 1.533 177.263 175.800 -0.117 0.000 1.170 24 F CA -0.635 57.200 58.000 -0.275 0.000 1.104 24 F CB -0.255 38.499 39.000 -0.409 0.000 1.216 24 F HN 0.118 nan 8.300 nan 0.000 0.518 25 G N 0.884 109.633 108.800 -0.086 0.000 2.469 25 G HA2 -0.282 3.673 3.960 -0.008 0.000 0.219 25 G HA3 -0.282 3.673 3.960 -0.008 0.000 0.219 25 G C 1.790 176.612 174.900 -0.131 0.000 1.150 25 G CA 1.131 46.193 45.100 -0.063 0.000 0.763 25 G HN 0.464 nan 8.290 nan 0.000 0.561 26 A N 0.721 123.478 122.820 -0.105 0.000 1.897 26 A HA 0.240 4.556 4.320 -0.008 0.000 0.215 26 A C 2.744 180.174 177.584 -0.257 0.000 1.181 26 A CA 1.931 53.905 52.037 -0.106 0.000 0.620 26 A CB -1.050 17.991 19.000 0.069 0.000 0.821 26 A HN 0.549 nan 8.150 nan 0.000 0.443 27 G N -0.071 108.405 108.800 -0.539 0.000 2.442 27 G HA2 -0.173 3.782 3.960 -0.008 0.000 0.219 27 G HA3 -0.173 3.782 3.960 -0.008 0.000 0.219 27 G C 1.550 176.043 174.900 -0.678 0.000 1.141 27 G CA 1.103 45.706 45.100 -0.827 0.000 0.763 27 G HN 0.427 nan 8.290 nan 0.000 0.554 28 L N 0.498 121.334 121.223 -0.644 0.000 2.027 28 L HA -0.004 4.332 4.340 -0.008 0.000 0.206 28 L C 3.403 180.197 176.870 -0.127 0.000 1.074 28 L CA 1.036 55.732 54.840 -0.240 0.000 0.745 28 L CB -0.431 41.563 42.059 -0.108 0.000 0.898 28 L HN 0.290 nan 8.230 nan 0.000 0.433 29 A N -0.611 122.129 122.820 -0.134 0.000 1.933 29 A HA -0.263 4.052 4.320 -0.008 0.000 0.218 29 A C 2.203 179.735 177.584 -0.086 0.000 1.175 29 A CA 1.715 53.697 52.037 -0.092 0.000 0.628 29 A CB -0.460 18.485 19.000 -0.092 0.000 0.814 29 A HN 0.374 nan 8.150 nan 0.000 0.444 30 Q N -0.251 119.484 119.800 -0.107 0.000 2.079 30 Q HA -0.006 4.329 4.340 -0.008 0.000 0.200 30 Q C 2.136 178.108 176.000 -0.046 0.000 0.974 30 Q CA 1.967 57.725 55.803 -0.076 0.000 0.840 30 Q CB -0.586 28.103 28.738 -0.081 0.000 0.898 30 Q HN 0.570 nan 8.270 nan 0.000 0.430 31 A N 0.290 123.082 122.820 -0.047 0.000 1.883 31 A HA -0.157 4.158 4.320 -0.008 0.000 0.217 31 A C 2.285 179.878 177.584 0.016 0.000 1.186 31 A CA 2.132 54.172 52.037 0.006 0.000 0.624 31 A CB -1.296 17.730 19.000 0.042 0.000 0.822 31 A HN 0.502 nan 8.150 nan 0.000 0.444 32 A N -1.453 121.371 122.820 0.006 0.000 1.902 32 A HA -0.195 4.121 4.320 -0.008 0.000 0.217 32 A C 2.152 179.735 177.584 -0.002 0.000 1.181 32 A CA 1.611 53.655 52.037 0.011 0.000 0.623 32 A CB -0.518 18.484 19.000 0.004 0.000 0.818 32 A HN 0.561 nan 8.150 nan 0.000 0.443 33 Q N -0.205 119.584 119.800 -0.018 0.000 2.096 33 Q HA -0.197 4.139 4.340 -0.008 0.000 0.204 33 Q C 1.062 177.055 176.000 -0.012 0.000 0.982 33 Q CA 1.763 57.553 55.803 -0.022 0.000 0.850 33 Q CB -0.352 28.365 28.738 -0.035 0.000 0.901 33 Q HN 0.628 nan 8.270 nan 0.000 0.422 34 D N -1.272 119.125 120.400 -0.005 0.000 2.348 34 D HA 0.014 4.649 4.640 -0.008 0.000 0.216 34 D C 0.999 177.305 176.300 0.009 0.000 0.970 34 D CA 1.046 55.048 54.000 0.002 0.000 0.889 34 D CB 0.152 40.957 40.800 0.008 0.000 0.912 34 D HN 0.465 nan 8.370 nan 0.000 0.524 35 G N -0.376 108.431 108.800 0.012 0.000 2.148 35 G HA2 -0.116 3.839 3.960 -0.008 0.000 0.203 35 G HA3 -0.116 3.839 3.960 -0.008 0.000 0.203 35 G C 0.436 175.352 174.900 0.027 0.000 0.993 35 G CA 0.012 45.121 45.100 0.015 0.000 0.661 35 G HN 0.583 nan 8.290 nan 0.000 0.518 36 A N -0.133 122.711 122.820 0.040 0.000 2.351 36 A HA 0.610 4.925 4.320 -0.008 0.000 0.257 36 A C 0.552 178.185 177.584 0.083 0.000 1.087 36 A CA 0.033 52.107 52.037 0.062 0.000 0.798 36 A CB 0.393 19.442 19.000 0.081 0.000 1.033 36 A HN 0.515 nan 8.150 nan 0.000 0.488 37 N N 1.327 120.090 118.700 0.104 0.000 2.401 37 N HA 0.345 5.081 4.740 -0.008 0.000 0.255 37 N C -1.116 174.581 175.510 0.313 0.000 1.110 37 N CA 0.101 53.254 53.050 0.170 0.000 0.949 37 N CB 0.596 39.147 38.487 0.107 0.000 1.110 37 N HN 0.273 nan 8.380 nan 0.000 0.490 38 V N 4.218 124.277 119.914 0.242 0.000 2.495 38 V HA 0.495 4.610 4.120 -0.008 0.000 0.298 38 V C -0.320 175.822 176.094 0.079 0.000 1.031 38 V CA -0.932 61.484 62.300 0.194 0.000 0.871 38 V CB 1.538 33.437 31.823 0.126 0.000 0.988 38 V HN 0.484 nan 8.190 nan 0.000 0.432 39 L N 5.884 127.050 121.223 -0.096 0.000 2.409 39 L HA 0.705 5.040 4.340 -0.008 0.000 0.272 39 L C -0.729 176.084 176.870 -0.096 0.000 0.980 39 L CA -0.165 54.525 54.840 -0.251 0.000 0.826 39 L CB 2.131 43.709 42.059 -0.801 0.000 1.268 39 L HN 0.431 nan 8.230 nan 0.000 0.407 40 V N 5.773 125.700 119.914 0.021 0.000 2.294 40 V HA 0.266 4.381 4.120 -0.008 0.000 0.272 40 V C -0.882 175.309 176.094 0.161 0.000 1.027 40 V CA -0.552 61.821 62.300 0.121 0.000 0.823 40 V CB 0.594 32.510 31.823 0.156 0.000 1.030 40 V HN 0.668 nan 8.190 nan 0.000 0.457 41 Y N 3.981 124.298 120.300 0.028 0.000 2.326 41 Y HA 0.570 5.092 4.550 -0.047 0.000 0.337 41 Y C 0.395 176.355 175.900 0.100 0.000 1.023 41 Y CA -0.364 57.760 58.100 0.040 0.000 1.143 41 Y CB 1.420 39.869 38.460 -0.019 0.000 1.183 41 Y HN 0.565 nan 8.280 nan 0.000 0.485 42 T N 7.010 121.359 114.554 -0.342 0.000 2.758 42 T HA 0.263 4.608 4.350 -0.008 0.000 0.285 42 T C 1.052 175.362 174.700 -0.650 0.000 0.981 42 T CA -0.587 61.316 62.100 -0.328 0.000 0.965 42 T CB 1.311 70.186 68.868 0.013 0.000 0.927 42 T HN 0.657 nan 8.240 nan 0.000 0.448 43 V N 2.665 122.199 119.914 -0.634 0.000 2.229 43 V HA -0.045 4.071 4.120 -0.008 0.000 0.243 43 V C 0.995 176.867 176.094 -0.370 0.000 1.042 43 V CA 1.531 63.471 62.300 -0.599 0.000 1.000 43 V CB -0.424 30.983 31.823 -0.694 0.000 0.637 43 V HN 0.824 nan 8.190 nan 0.000 0.446 44 F N 0.769 120.715 119.950 -0.006 0.000 2.669 44 F HA 0.506 5.037 4.527 0.007 0.000 0.353 44 F C 0.945 176.832 175.800 0.145 0.000 1.192 44 F CA 0.357 58.436 58.000 0.131 0.000 1.317 44 F CB -0.373 38.700 39.000 0.123 0.000 1.652 44 F HN 0.054 nan 8.300 nan 0.000 0.608 45 A N 0.433 123.357 122.820 0.173 0.000 2.564 45 A HA 0.484 4.800 4.320 -0.008 0.000 0.279 45 A C 1.240 178.892 177.584 0.114 0.000 1.232 45 A CA -0.149 51.951 52.037 0.106 0.000 0.950 45 A CB -0.528 18.466 19.000 -0.010 0.000 1.138 45 A HN 0.474 nan 8.150 nan 0.000 0.526 46 G N 0.386 109.286 108.800 0.166 0.000 2.380 46 G HA2 0.445 4.400 3.960 -0.008 0.000 0.242 46 G HA3 0.445 4.400 3.960 -0.008 0.000 0.242 46 G C 0.422 175.374 174.900 0.088 0.000 1.298 46 G CA 0.336 45.505 45.100 0.114 0.000 0.878 46 G HN 0.939 nan 8.290 nan 0.000 0.542 47 A N 1.764 124.610 122.820 0.043 0.000 2.444 47 A HA 0.590 4.905 4.320 -0.008 0.000 0.273 47 A C 0.876 178.452 177.584 -0.013 0.000 1.136 47 A CA 0.364 52.408 52.037 0.012 0.000 0.799 47 A CB -0.064 18.945 19.000 0.015 0.000 1.081 47 A HN 1.644 nan 8.150 nan 0.000 0.509 48 A N 3.558 126.318 122.820 -0.100 0.000 2.310 48 A HA 0.579 4.894 4.320 -0.008 0.000 0.299 48 A C 0.195 177.787 177.584 0.013 0.000 1.147 48 A CA -0.490 51.462 52.037 -0.142 0.000 0.818 48 A CB 0.440 18.976 19.000 -0.774 0.000 1.096 48 A HN 0.852 nan 8.150 nan 0.000 0.495 49 Q N 1.587 121.387 119.800 -0.000 0.000 2.274 49 Q HA 0.390 4.725 4.340 -0.008 0.000 0.260 49 Q C -2.456 173.329 176.000 -0.358 0.000 0.974 49 Q CA -1.863 53.875 55.803 -0.108 0.000 0.876 49 Q CB 1.289 29.997 28.738 -0.051 0.000 1.297 49 Q HN 0.477 nan 8.270 nan 0.000 0.446 50 P HA 0.041 nan 4.420 nan 0.000 0.268 50 P C -2.328 174.847 177.300 -0.209 0.000 1.208 50 P CA -0.773 61.928 63.100 -0.664 0.000 0.777 50 P CB -0.300 31.107 31.700 -0.489 0.000 0.875 51 P HA 0.138 nan 4.420 nan 0.000 0.276 51 P C -1.056 176.275 177.300 0.052 0.000 1.230 51 P CA 0.108 63.192 63.100 -0.027 0.000 0.776 51 P CB 0.267 32.036 31.700 0.116 0.000 0.888 52 Y N 0.175 120.544 120.300 0.115 0.000 2.307 52 Y HA 0.230 4.775 4.550 -0.009 0.000 0.324 52 Y C 1.714 177.471 175.900 -0.239 0.000 1.238 52 Y CA -0.622 57.461 58.100 -0.030 0.000 1.280 52 Y CB 0.554 39.010 38.460 -0.006 0.000 1.248 52 Y HN 0.373 nan 8.280 nan 0.000 0.508 53 S N 1.544 116.877 115.700 -0.611 0.000 2.600 53 S HA 0.177 4.643 4.470 -0.008 0.000 0.265 53 S C -2.017 172.327 174.600 -0.428 0.000 1.325 53 S CA -1.003 56.657 58.200 -0.901 0.000 1.002 53 S CB 1.114 63.204 63.200 -1.849 0.000 0.921 53 S HN 0.432 nan 8.310 nan 0.000 0.554 54 P HA -0.091 nan 4.420 nan 0.000 0.216 54 P C 1.574 178.705 177.300 -0.282 0.000 1.153 54 P CA 2.038 65.022 63.100 -0.193 0.000 0.858 54 P CB -0.276 31.372 31.700 -0.087 0.000 0.789 55 A N -0.287 122.329 122.820 -0.341 0.000 1.930 55 A HA -0.080 4.235 4.320 -0.008 0.000 0.217 55 A C 2.306 179.565 177.584 -0.543 0.000 1.175 55 A CA 2.003 53.801 52.037 -0.398 0.000 0.627 55 A CB -1.530 17.271 19.000 -0.331 0.000 0.815 55 A HN 0.199 nan 8.150 nan 0.000 0.443 56 A N -0.628 121.816 122.820 -0.626 0.000 1.873 56 A HA -0.190 4.126 4.320 -0.008 0.000 0.215 56 A C 2.117 179.068 177.584 -1.056 0.000 1.186 56 A CA 1.575 53.098 52.037 -0.857 0.000 0.616 56 A CB -0.608 17.958 19.000 -0.723 0.000 0.823 56 A HN 0.628 nan 8.150 nan 0.000 0.442 57 Q N -0.455 118.946 119.800 -0.665 0.000 2.096 57 Q HA -0.160 4.176 4.340 -0.008 0.000 0.204 57 Q C 1.628 177.384 176.000 -0.407 0.000 0.982 57 Q CA 1.093 56.629 55.803 -0.445 0.000 0.850 57 Q CB -0.210 28.413 28.738 -0.192 0.000 0.901 57 Q HN 0.617 nan 8.270 nan 0.000 0.422 61 T N 2.025 116.480 114.554 -0.166 0.000 2.777 61 T HA -0.025 4.321 4.350 -0.008 0.000 0.266 61 T C 1.923 176.560 174.700 -0.106 0.000 1.040 61 T CA 1.329 63.362 62.100 -0.111 0.000 1.141 61 T CB 0.009 68.807 68.868 -0.116 0.000 0.868 61 T HN 0.215 nan 8.240 nan 0.000 0.444 62 I N -0.282 120.172 120.570 -0.194 0.000 2.454 62 I HA -0.128 4.037 4.170 -0.008 0.000 0.254 62 I C 1.575 177.739 176.117 0.078 0.000 1.156 62 I CA 0.998 62.231 61.300 -0.112 0.000 1.433 62 I CB -0.243 37.645 38.000 -0.185 0.000 1.082 62 I HN 0.361 nan 8.210 nan 0.000 0.432 63 W N 1.014 122.278 121.300 -0.059 0.000 3.345 63 W HA 0.315 4.970 4.660 -0.008 0.000 0.282 63 W C 1.572 178.041 176.519 -0.083 0.000 1.302 63 W CA 0.428 57.737 57.345 -0.061 0.000 1.724 63 W CB -1.293 28.140 29.460 -0.044 0.000 1.104 63 W HN 0.299 nan 8.180 nan 0.000 0.694 64 G N 0.932 109.791 108.800 0.099 0.000 2.182 64 G HA2 -0.271 3.685 3.960 -0.008 0.000 0.248 64 G HA3 -0.271 3.685 3.960 -0.008 0.000 0.248 64 G C -0.316 174.559 174.900 -0.043 0.000 1.042 64 G CA -0.050 45.056 45.100 0.011 0.000 0.775 64 G HN 0.198 nan 8.290 nan 0.000 0.501 65 L N -0.624 120.583 121.223 -0.027 0.000 2.323 65 L HA 0.863 5.198 4.340 -0.008 0.000 0.265 65 L C 0.903 177.756 176.870 -0.029 0.000 1.012 65 L CA -0.939 53.851 54.840 -0.083 0.000 0.820 65 L CB 1.870 43.868 42.059 -0.101 0.000 1.334 65 L HN 0.288 nan 8.230 nan 0.000 0.427 66 A N 1.473 124.282 122.820 -0.018 0.000 2.462 66 A HA 0.336 4.651 4.320 -0.008 0.000 0.243 66 A C -1.759 175.873 177.584 0.080 0.000 1.076 66 A CA -0.924 51.130 52.037 0.028 0.000 0.773 66 A CB -0.119 18.907 19.000 0.043 0.000 1.010 66 A HN 0.620 nan 8.150 nan 0.000 0.493 67 P HA -0.155 nan 4.420 nan 0.000 0.216 67 P C 0.264 177.739 177.300 0.293 0.000 1.154 67 P CA 1.589 64.761 63.100 0.121 0.000 0.865 67 P CB 0.182 31.919 31.700 0.062 0.000 0.789 68 D N -1.711 118.854 120.400 0.276 0.000 2.424 68 D HA 0.065 4.700 4.640 -0.008 0.000 0.220 68 D C 0.053 176.570 176.300 0.362 0.000 1.150 68 D CA 0.025 54.266 54.000 0.402 0.000 0.831 68 D CB -0.418 40.514 40.800 0.220 0.000 0.981 68 D HN 0.111 nan 8.370 nan 0.000 0.500 69 D N 0.769 121.325 120.400 0.260 0.000 2.378 69 D HA -0.068 4.567 4.640 -0.008 0.000 0.238 69 D C 0.367 176.823 176.300 0.260 0.000 1.180 69 D CA 0.248 54.385 54.000 0.229 0.000 0.895 69 D CB 0.793 41.686 40.800 0.155 0.000 1.192 69 D HN -0.093 nan 8.370 nan 0.000 0.438 70 D N 0.841 121.394 120.400 0.255 0.000 2.498 70 D HA 0.140 4.775 4.640 -0.008 0.000 0.229 70 D C 0.672 177.073 176.300 0.169 0.000 1.188 70 D CA -0.252 53.856 54.000 0.180 0.000 1.028 70 D CB 0.181 41.014 40.800 0.055 0.000 1.087 70 D HN 0.315 nan 8.370 nan 0.000 0.510 71 A N 2.873 125.694 122.820 0.001 0.000 1.902 71 A HA -0.125 4.190 4.320 -0.008 0.000 0.217 71 A C 2.282 179.930 177.584 0.106 0.000 1.181 71 A CA 0.992 53.010 52.037 -0.032 0.000 0.623 71 A CB -0.288 18.353 19.000 -0.598 0.000 0.818 71 A HN 0.446 nan 8.150 nan 0.000 0.443 72 V N -0.183 119.767 119.914 0.059 0.000 2.343 72 V HA -0.233 3.883 4.120 -0.008 0.000 0.247 72 V C 2.486 178.584 176.094 0.006 0.000 1.051 72 V CA 1.886 64.219 62.300 0.055 0.000 1.036 72 V CB -0.864 30.973 31.823 0.023 0.000 0.654 72 V HN 0.605 nan 8.190 nan 0.000 0.451 73 L N -0.436 120.776 121.223 -0.019 0.000 2.012 73 L HA -0.217 4.118 4.340 -0.008 0.000 0.210 73 L C 2.308 179.112 176.870 -0.111 0.000 1.073 73 L CA 2.148 56.934 54.840 -0.091 0.000 0.748 73 L CB -0.776 41.183 42.059 -0.167 0.000 0.891 73 L HN 0.355 nan 8.230 nan 0.000 0.431 74 Y N -0.231 120.053 120.300 -0.026 0.000 2.165 74 Y HA -0.239 4.305 4.550 -0.009 0.000 0.286 74 Y C 2.740 178.607 175.900 -0.055 0.000 1.155 74 Y CA 1.810 59.891 58.100 -0.033 0.000 1.164 74 Y CB -0.218 38.229 38.460 -0.023 0.000 0.978 74 Y HN 0.147 nan 8.280 nan 0.000 0.513 75 R N -0.266 120.286 120.500 0.087 0.000 2.115 75 R HA -0.087 4.249 4.340 -0.008 0.000 0.226 75 R C 2.260 178.534 176.300 -0.044 0.000 1.100 75 R CA 0.904 56.996 56.100 -0.012 0.000 0.980 75 R CB -0.253 29.982 30.300 -0.108 0.000 0.875 75 R HN 0.357 nan 8.270 nan 0.000 0.445 76 R N 0.930 121.370 120.500 -0.099 0.000 2.081 76 R HA -0.100 4.235 4.340 -0.008 0.000 0.235 76 R C 2.183 178.464 176.300 -0.032 0.000 1.131 76 R CA 1.409 57.392 56.100 -0.195 0.000 0.960 76 R CB -0.070 30.119 30.300 -0.186 0.000 0.856 76 R HN 0.151 nan 8.270 nan 0.000 0.436 77 K N 0.580 120.963 120.400 -0.028 0.000 2.057 77 K HA -0.180 4.135 4.320 -0.008 0.000 0.207 77 K C 1.994 178.554 176.600 -0.065 0.000 1.049 77 K CA 1.554 57.820 56.287 -0.035 0.000 0.931 77 K CB -0.054 32.428 32.500 -0.030 0.000 0.714 77 K HN 0.301 nan 8.250 nan 0.000 0.440 78 E N 0.799 120.960 120.200 -0.065 0.000 2.077 78 E HA -0.225 4.120 4.350 -0.008 0.000 0.193 78 E C 1.787 178.194 176.600 -0.321 0.000 0.989 78 E CA 1.462 57.756 56.400 -0.177 0.000 0.800 78 E CB -0.093 29.538 29.700 -0.116 0.000 0.746 78 E HN 0.287 nan 8.360 nan 0.000 0.452 79 D N 0.640 120.978 120.400 -0.102 0.000 2.117 79 D HA -0.137 4.498 4.640 -0.008 0.000 0.197 79 D C 1.855 178.122 176.300 -0.055 0.000 0.987 79 D CA 0.955 54.977 54.000 0.036 0.000 0.829 79 D CB -0.015 40.930 40.800 0.243 0.000 0.961 79 D HN 0.085 nan 8.370 nan 0.000 0.460 80 I N 0.403 120.903 120.570 -0.117 0.000 2.226 80 I HA -0.254 3.911 4.170 -0.008 0.000 0.245 80 I C 2.483 178.510 176.117 -0.149 0.000 1.100 80 I CA 1.071 62.210 61.300 -0.269 0.000 1.374 80 I CB -0.353 37.429 38.000 -0.364 0.000 1.057 80 I HN 0.061 nan 8.210 nan 0.000 0.413 81 A N 0.755 123.487 122.820 -0.146 0.000 1.877 81 A HA -0.186 4.130 4.320 -0.008 0.000 0.216 81 A C 2.543 180.058 177.584 -0.116 0.000 1.186 81 A CA 2.002 53.966 52.037 -0.121 0.000 0.620 81 A CB -0.885 18.028 19.000 -0.146 0.000 0.822 81 A HN 0.436 nan 8.150 nan 0.000 0.443 82 A N -0.431 122.253 122.820 -0.227 0.000 1.898 82 A HA 0.011 4.327 4.320 -0.008 0.000 0.216 82 A C 2.175 179.765 177.584 0.011 0.000 1.181 82 A CA 1.482 53.413 52.037 -0.176 0.000 0.620 82 A CB -0.567 18.157 19.000 -0.460 0.000 0.819 82 A HN 0.465 nan 8.150 nan 0.000 0.442 83 L N -0.661 120.575 121.223 0.021 0.000 2.109 83 L HA -0.140 4.195 4.340 -0.008 0.000 0.207 83 L C 2.045 178.954 176.870 0.066 0.000 1.086 83 L CA 1.102 55.987 54.840 0.074 0.000 0.760 83 L CB -0.672 41.452 42.059 0.109 0.000 0.910 83 L HN 0.247 nan 8.230 nan 0.000 0.437 84 D N -0.614 119.815 120.400 0.048 0.000 2.133 84 D HA -0.258 4.377 4.640 -0.008 0.000 0.195 84 D C 2.026 178.359 176.300 0.054 0.000 0.997 84 D CA 1.498 55.528 54.000 0.049 0.000 0.840 84 D CB -0.186 40.634 40.800 0.033 0.000 0.947 84 D HN 0.345 nan 8.370 nan 0.000 0.452 85 H N -0.093 118.960 119.070 -0.029 0.000 2.387 85 H HA 0.038 4.589 4.556 -0.009 0.000 0.299 85 H C 1.875 177.189 175.328 -0.023 0.000 1.090 85 H CA 1.036 57.066 56.048 -0.031 0.000 1.332 85 H CB -0.169 29.567 29.762 -0.043 0.000 1.386 85 H HN 0.095 nan 8.280 nan 0.000 0.516 86 L N -0.228 121.002 121.223 0.013 0.000 2.554 86 L HA 0.092 4.427 4.340 -0.008 0.000 0.226 86 L C 0.368 177.212 176.870 -0.043 0.000 1.137 86 L CA 0.432 55.252 54.840 -0.034 0.000 0.863 86 L CB 0.026 42.093 42.059 0.014 0.000 0.985 86 L HN 0.286 nan 8.230 nan 0.000 0.451 87 R N -0.423 120.060 120.500 -0.029 0.000 3.418 87 R HA -0.112 4.223 4.340 -0.008 0.000 0.274 87 R C -0.552 175.757 176.300 0.015 0.000 1.108 87 R CA 0.587 56.678 56.100 -0.015 0.000 0.741 87 R CB -2.484 27.792 30.300 -0.040 0.000 1.223 87 R HN 0.315 nan 8.270 nan 0.000 0.434 88 V N -3.761 116.176 119.914 0.038 0.000 3.001 88 V HA 0.959 5.074 4.120 -0.008 0.000 0.314 88 V C 0.410 176.551 176.094 0.078 0.000 1.099 88 V CA -0.560 61.774 62.300 0.056 0.000 0.989 88 V CB 2.204 34.063 31.823 0.060 0.000 1.040 88 V HN 0.256 nan 8.190 nan 0.000 0.434 89 A N 2.708 125.564 122.820 0.059 0.000 2.287 89 A HA 0.752 5.067 4.320 -0.008 0.000 0.273 89 A C 0.062 177.678 177.584 0.054 0.000 1.091 89 A CA -0.204 51.852 52.037 0.032 0.000 0.817 89 A CB 0.142 19.122 19.000 -0.034 0.000 1.069 89 A HN 1.598 nan 8.150 nan 0.000 0.492 90 H N 0.024 119.063 119.070 -0.053 0.000 2.797 90 H HA 0.800 5.350 4.556 -0.009 0.000 0.372 90 H C -1.019 174.226 175.328 -0.139 0.000 1.168 90 H CA -1.054 54.939 56.048 -0.092 0.000 1.163 90 H CB 1.468 31.133 29.762 -0.161 0.000 1.778 90 H HN 0.710 nan 8.280 nan 0.000 0.551 91 R N 1.711 122.185 120.500 -0.043 0.000 2.510 91 R HA 0.241 4.576 4.340 -0.008 0.000 0.287 91 R C -1.660 174.754 176.300 0.190 0.000 1.084 91 R CA -0.534 55.562 56.100 -0.007 0.000 0.934 91 R CB 1.364 31.714 30.300 0.084 0.000 1.201 91 R HN 0.854 nan 8.270 nan 0.000 0.431 92 H N 1.954 121.164 119.070 0.233 0.000 2.594 92 H HA 0.289 4.838 4.556 -0.012 0.000 0.304 92 H C 0.737 176.168 175.328 0.172 0.000 1.068 92 H CA -0.498 55.650 56.048 0.166 0.000 1.308 92 H CB 1.767 31.616 29.762 0.145 0.000 1.409 92 H HN 0.793 nan 8.280 nan 0.000 0.460 93 G N 1.374 110.329 108.800 0.257 0.000 2.667 93 G HA2 -0.017 3.939 3.960 -0.008 0.000 0.250 93 G HA3 -0.017 3.939 3.960 -0.008 0.000 0.250 93 G C 0.993 175.954 174.900 0.102 0.000 1.212 93 G CA -0.723 44.537 45.100 0.266 0.000 0.874 93 G HN 0.855 nan 8.290 nan 0.000 0.561 94 R N -1.007 119.450 120.500 -0.071 0.000 2.297 94 R HA 0.163 4.498 4.340 -0.008 0.000 0.197 94 R C -0.322 175.820 176.300 -0.264 0.000 0.943 94 R CA -0.168 55.799 56.100 -0.222 0.000 1.038 94 R CB -0.048 30.030 30.300 -0.370 0.000 0.957 94 R HN 0.250 nan 8.270 nan 0.000 0.484 95 F N 2.044 121.999 119.950 0.008 0.000 2.443 95 F HA 0.270 4.810 4.527 0.021 0.000 0.353 95 F C 0.544 176.483 175.800 0.232 0.000 1.101 95 F CA -0.802 57.214 58.000 0.025 0.000 1.226 95 F CB 0.759 39.579 39.000 -0.300 0.000 1.140 95 F HN -0.153 nan 8.300 nan 0.000 0.557 96 L N 3.184 124.708 121.223 0.502 0.000 2.319 96 L HA 0.159 4.495 4.340 -0.008 0.000 0.280 96 L C 0.310 177.583 176.870 0.671 0.000 1.099 96 L CA -0.525 54.635 54.840 0.532 0.000 0.828 96 L CB 0.370 42.693 42.059 0.440 0.000 1.150 96 L HN 0.555 nan 8.230 nan 0.000 0.442 97 D N 1.390 122.185 120.400 0.658 0.000 2.390 97 D HA -0.074 4.562 4.640 -0.008 0.000 0.236 97 D C 1.337 177.727 176.300 0.149 0.000 1.189 97 D CA 0.463 54.698 54.000 0.391 0.000 0.887 97 D CB 1.129 42.148 40.800 0.365 0.000 1.198 97 D HN 0.604 nan 8.370 nan 0.000 0.444 98 S N 2.254 117.938 115.700 -0.026 0.000 2.389 98 S HA -0.296 4.169 4.470 -0.008 0.000 0.231 98 S C 2.083 176.635 174.600 -0.081 0.000 1.052 98 S CA 1.801 59.974 58.200 -0.045 0.000 1.053 98 S CB -0.947 62.227 63.200 -0.045 0.000 0.886 98 S HN 0.659 nan 8.310 nan 0.000 0.456 99 I N -2.741 117.667 120.570 -0.270 0.000 3.176 99 I HA 0.111 4.276 4.170 -0.008 0.000 0.275 99 I C 1.349 177.214 176.117 -0.420 0.000 1.298 99 I CA 0.729 61.760 61.300 -0.449 0.000 1.445 99 I CB -0.583 36.998 38.000 -0.697 0.000 1.075 99 I HN 0.135 nan 8.210 nan 0.000 0.482 100 Y N 1.182 121.546 120.300 0.106 0.000 2.430 100 Y HA 0.388 4.931 4.550 -0.011 0.000 0.248 100 Y C 1.097 177.228 175.900 0.386 0.000 1.108 100 Y CA -0.969 57.266 58.100 0.225 0.000 1.264 100 Y CB -0.093 38.527 38.460 0.267 0.000 1.172 100 Y HN -0.011 nan 8.280 nan 0.000 0.520 101 R N 1.568 122.314 120.500 0.410 0.000 2.490 101 R HA 0.328 4.664 4.340 -0.008 0.000 0.278 101 R C -0.184 176.327 176.300 0.352 0.000 1.069 101 R CA -0.278 56.025 56.100 0.339 0.000 1.080 101 R CB 0.965 31.396 30.300 0.220 0.000 1.030 101 R HN 0.045 nan 8.270 nan 0.000 0.491 102 K N 2.086 122.608 120.400 0.204 0.000 2.221 102 K HA 0.432 4.747 4.320 -0.008 0.000 0.243 102 K C -0.142 176.476 176.600 0.029 0.000 0.968 102 K CA -0.747 55.572 56.287 0.055 0.000 0.846 102 K CB 1.466 33.884 32.500 -0.138 0.000 1.141 102 K HN 0.265 nan 8.250 nan 0.000 0.434 103 L N 1.855 123.077 121.223 -0.002 0.000 2.439 103 L HA 0.223 4.558 4.340 -0.008 0.000 0.259 103 L C -1.512 175.359 176.870 0.002 0.000 1.129 103 L CA -1.947 52.898 54.840 0.009 0.000 0.803 103 L CB 0.439 42.514 42.059 0.028 0.000 1.161 103 L HN 0.399 nan 8.230 nan 0.000 0.462 104 P HA -0.205 nan 4.420 nan 0.000 0.217 104 P C 0.615 177.915 177.300 -0.001 0.000 1.151 104 P CA 1.282 64.393 63.100 0.018 0.000 0.849 104 P CB -0.029 31.693 31.700 0.036 0.000 0.787 105 D N -2.234 118.166 120.400 -0.001 0.000 2.363 105 D HA 0.056 4.691 4.640 -0.008 0.000 0.226 105 D C 1.439 177.712 176.300 -0.044 0.000 1.020 105 D CA 0.878 54.870 54.000 -0.014 0.000 0.892 105 D CB -0.879 39.921 40.800 -0.001 0.000 0.900 105 D HN 0.269 nan 8.370 nan 0.000 0.531 106 G N -0.199 108.559 108.800 -0.071 0.000 2.194 106 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.236 106 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.236 106 G C 0.374 175.144 174.900 -0.218 0.000 0.987 106 G CA -0.131 44.886 45.100 -0.138 0.000 0.635 106 G HN 0.453 nan 8.290 nan 0.000 0.520 107 R N -0.626 119.790 120.500 -0.139 0.000 2.641 107 R HA 0.366 4.701 4.340 -0.008 0.000 0.269 107 R C 0.206 176.427 176.300 -0.131 0.000 1.074 107 R CA -0.440 55.582 56.100 -0.130 0.000 1.133 107 R CB 0.396 30.692 30.300 -0.008 0.000 1.029 107 R HN 0.317 nan 8.270 nan 0.000 0.488 108 W N 2.407 123.723 121.300 0.027 0.000 2.193 108 W HA -0.066 4.588 4.660 -0.011 0.000 0.338 108 W C 1.500 178.024 176.519 0.008 0.000 1.310 108 W CA -0.490 56.869 57.345 0.024 0.000 1.243 108 W CB 0.178 29.650 29.460 0.020 0.000 1.165 108 W HN 0.534 nan 8.180 nan 0.000 0.566 109 L N 2.787 124.174 121.223 0.274 0.000 2.046 109 L HA -0.054 4.282 4.340 -0.008 0.000 0.208 109 L C 1.285 178.219 176.870 0.107 0.000 1.077 109 L CA 2.087 56.995 54.840 0.113 0.000 0.747 109 L CB -0.997 41.078 42.059 0.025 0.000 0.896 109 L HN 0.355 nan 8.230 nan 0.000 0.432 110 T N -1.279 113.338 114.554 0.104 0.000 2.779 110 T HA 0.812 5.157 4.350 -0.008 0.000 0.280 110 T C -0.316 174.399 174.700 0.025 0.000 0.987 110 T CA -0.203 61.910 62.100 0.022 0.000 0.966 110 T CB 1.533 70.356 68.868 -0.074 0.000 0.933 110 T HN 0.446 nan 8.240 nan 0.000 0.442 111 A N 2.351 125.194 122.820 0.040 0.000 2.384 111 A HA 0.716 5.032 4.320 -0.008 0.000 0.312 111 A C -0.885 176.743 177.584 0.075 0.000 1.113 111 A CA -0.828 51.241 52.037 0.054 0.000 0.779 111 A CB 1.056 20.107 19.000 0.085 0.000 1.307 111 A HN 0.978 nan 8.150 nan 0.000 0.436 112 H N 0.083 119.112 119.070 -0.069 0.000 2.467 112 H HA 0.618 5.170 4.556 -0.007 0.000 0.331 112 H C -0.512 174.785 175.328 -0.051 0.000 1.120 112 H CA -0.460 55.542 56.048 -0.078 0.000 1.270 112 H CB 1.302 31.001 29.762 -0.105 0.000 1.466 112 H HN 0.342 nan 8.280 nan 0.000 0.504 113 V N 3.388 123.080 119.914 -0.370 0.000 2.713 113 V HA 0.182 4.297 4.120 -0.008 0.000 0.307 113 V C 0.235 175.910 176.094 -0.699 0.000 1.052 113 V CA -1.031 61.039 62.300 -0.383 0.000 0.967 113 V CB 1.553 33.260 31.823 -0.192 0.000 1.019 113 V HN 0.741 nan 8.190 nan 0.000 0.459 114 E N 1.997 121.974 120.200 -0.371 0.000 2.259 114 E HA 0.499 4.844 4.350 -0.008 0.000 0.281 114 E C 0.835 177.313 176.600 -0.203 0.000 1.037 114 E CA 0.852 57.075 56.400 -0.294 0.000 0.854 114 E CB 0.619 30.222 29.700 -0.162 0.000 1.051 114 E HN 1.013 nan 8.360 nan 0.000 0.409 115 G N 4.459 113.163 108.800 -0.160 0.000 2.157 115 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.248 115 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.248 115 G C -0.239 174.625 174.900 -0.059 0.000 0.979 115 G CA -0.005 45.046 45.100 -0.082 0.000 0.650 115 G HN 0.418 nan 8.290 nan 0.000 0.529 116 R N 0.379 120.843 120.500 -0.059 0.000 2.534 116 R HA 0.400 4.735 4.340 -0.008 0.000 0.301 116 R C 1.548 177.893 176.300 0.076 0.000 0.961 116 R CA -0.284 55.811 56.100 -0.007 0.000 0.871 116 R CB 1.349 31.635 30.300 -0.023 0.000 1.170 116 R HN 0.446 nan 8.270 nan 0.000 0.446 117 Q N 1.927 121.740 119.800 0.022 0.000 1.975 117 Q HA -0.164 4.171 4.340 -0.008 0.000 0.205 117 Q C 0.165 176.155 176.000 -0.016 0.000 0.990 117 Q CA 1.449 57.250 55.803 -0.003 0.000 0.845 117 Q CB -0.473 28.235 28.738 -0.049 0.000 0.913 117 Q HN 0.308 nan 8.270 nan 0.000 0.420 118 K N 1.417 121.800 120.400 -0.029 0.000 2.350 118 K HA 0.236 4.551 4.320 -0.008 0.000 0.279 118 K C -0.547 176.043 176.600 -0.016 0.000 1.027 118 K CA -0.108 56.149 56.287 -0.050 0.000 0.969 118 K CB 0.326 32.792 32.500 -0.056 0.000 0.954 118 K HN 0.237 nan 8.250 nan 0.000 0.474 119 L N 3.525 124.712 121.223 -0.059 0.000 2.380 119 L HA 0.347 4.682 4.340 -0.008 0.000 0.273 119 L C 0.326 177.186 176.870 -0.017 0.000 1.138 119 L CA -0.787 54.036 54.840 -0.029 0.000 0.832 119 L CB 1.176 43.160 42.059 -0.125 0.000 1.124 119 L HN 0.765 nan 8.230 nan 0.000 0.454 120 A N 3.661 126.494 122.820 0.022 0.000 2.366 120 A HA 0.502 4.818 4.320 -0.008 0.000 0.272 120 A C -0.185 177.407 177.584 0.012 0.000 1.135 120 A CA -0.399 51.644 52.037 0.010 0.000 0.804 120 A CB 0.476 19.486 19.000 0.017 0.000 1.064 120 A HN 0.444 nan 8.150 nan 0.000 0.499 121 V N 4.071 123.993 119.914 0.013 0.000 2.465 121 V HA 0.089 4.204 4.120 -0.008 0.000 0.279 121 V C 0.484 176.629 176.094 0.086 0.000 1.045 121 V CA -0.508 61.821 62.300 0.048 0.000 0.938 121 V CB 0.913 32.769 31.823 0.055 0.000 0.986 121 V HN 0.990 nan 8.190 nan 0.000 0.467 122 N N 3.347 122.117 118.700 0.117 0.000 2.518 122 N HA 0.096 4.831 4.740 -0.008 0.000 0.266 122 N C -0.344 175.301 175.510 0.226 0.000 1.196 122 N CA -0.367 52.763 53.050 0.135 0.000 0.947 122 N CB 0.414 38.976 38.487 0.126 0.000 1.098 122 N HN 0.625 nan 8.380 nan 0.000 0.450 123 D N 1.837 122.308 120.400 0.118 0.000 2.472 123 D HA 0.006 4.641 4.640 -0.008 0.000 0.237 123 D C 0.003 176.373 176.300 0.117 0.000 1.141 123 D CA 0.879 54.900 54.000 0.034 0.000 0.875 123 D CB 0.443 41.237 40.800 -0.011 0.000 1.192 123 D HN 0.607 nan 8.370 nan 0.000 0.450 124 H N -2.679 116.408 119.070 0.028 0.000 2.990 124 H HA 0.315 4.865 4.556 -0.010 0.000 0.336 124 H C -0.653 174.696 175.328 0.036 0.000 1.306 124 H CA -0.976 55.093 56.048 0.035 0.000 1.118 124 H CB 0.541 30.330 29.762 0.046 0.000 1.856 124 H HN 0.280 nan 8.280 nan 0.000 0.538 125 S N 0.273 116.055 115.700 0.136 0.000 2.576 125 S HA 0.113 4.578 4.470 -0.008 0.000 0.276 125 S C -1.861 172.787 174.600 0.080 0.000 1.339 125 S CA -0.783 57.459 58.200 0.070 0.000 1.039 125 S CB 1.329 64.574 63.200 0.075 0.000 0.902 125 S HN 0.468 nan 8.310 nan 0.000 0.516 126 P HA -0.071 nan 4.420 nan 0.000 0.218 126 P C 0.660 178.024 177.300 0.107 0.000 1.148 126 P CA 1.133 64.270 63.100 0.061 0.000 0.822 126 P CB -0.039 31.678 31.700 0.028 0.000 0.784 127 D N -0.822 119.627 120.400 0.081 0.000 2.123 127 D HA -0.148 4.488 4.640 -0.008 0.000 0.196 127 D C 2.121 178.511 176.300 0.150 0.000 0.992 127 D CA 1.875 55.930 54.000 0.092 0.000 0.833 127 D CB -0.708 40.125 40.800 0.055 0.000 0.954 127 D HN 0.205 nan 8.370 nan 0.000 0.455 128 S N -0.048 115.745 115.700 0.155 0.000 2.402 128 S HA -0.131 4.335 4.470 -0.008 0.000 0.229 128 S C 1.543 176.260 174.600 0.195 0.000 1.021 128 S CA 0.957 59.260 58.200 0.171 0.000 0.974 128 S CB -0.089 63.218 63.200 0.178 0.000 0.800 128 S HN 0.046 nan 8.310 nan 0.000 0.484 129 D N 0.989 121.524 120.400 0.225 0.000 2.103 129 D HA -0.034 4.601 4.640 -0.008 0.000 0.199 129 D C 1.787 178.195 176.300 0.181 0.000 0.978 129 D CA 1.445 55.569 54.000 0.207 0.000 0.829 129 D CB -0.783 40.136 40.800 0.198 0.000 0.981 129 D HN 0.641 nan 8.370 nan 0.000 0.464 130 H N 0.981 120.111 119.070 0.100 0.000 2.319 130 H HA -0.138 4.427 4.556 0.015 0.000 0.297 130 H C 1.309 176.685 175.328 0.080 0.000 1.097 130 H CA 2.183 58.279 56.048 0.080 0.000 1.285 130 H CB 0.183 29.976 29.762 0.051 0.000 1.368 130 H HN -0.030 nan 8.280 nan 0.000 0.495 131 D N -0.183 120.337 120.400 0.200 0.000 2.117 131 D HA -0.130 4.505 4.640 -0.008 0.000 0.198 131 D C 2.284 178.648 176.300 0.106 0.000 0.982 131 D CA 0.864 54.952 54.000 0.147 0.000 0.828 131 D CB -0.477 40.416 40.800 0.154 0.000 0.967 131 D HN 0.301 nan 8.370 nan 0.000 0.464 132 L N 0.731 122.024 121.223 0.116 0.000 1.989 132 L HA -0.157 4.178 4.340 -0.008 0.000 0.211 132 L C 2.243 179.114 176.870 0.002 0.000 1.071 132 L CA 1.450 56.350 54.840 0.100 0.000 0.749 132 L CB -0.632 41.511 42.059 0.138 0.000 0.890 132 L HN -0.109 nan 8.230 nan 0.000 0.431 133 V N 0.166 120.085 119.914 0.007 0.000 2.343 133 V HA -0.231 3.885 4.120 -0.008 0.000 0.247 133 V C 2.639 178.713 176.094 -0.032 0.000 1.051 133 V CA 1.782 64.071 62.300 -0.018 0.000 1.036 133 V CB -1.702 30.151 31.823 0.050 0.000 0.654 133 V HN 0.653 nan 8.190 nan 0.000 0.451 134 G N -0.489 108.272 108.800 -0.066 0.000 2.440 134 G HA2 -0.240 3.716 3.960 -0.008 0.000 0.218 134 G HA3 -0.240 3.716 3.960 -0.008 0.000 0.218 134 G C 1.491 176.407 174.900 0.027 0.000 1.154 134 G CA 0.841 45.914 45.100 -0.046 0.000 0.767 134 G HN 0.522 nan 8.290 nan 0.000 0.552 135 E N 0.229 120.469 120.200 0.067 0.000 2.047 135 E HA -0.086 4.259 4.350 -0.008 0.000 0.191 135 E C 2.888 179.590 176.600 0.170 0.000 0.987 135 E CA 1.028 57.536 56.400 0.180 0.000 0.799 135 E CB -0.398 29.505 29.700 0.337 0.000 0.752 135 E HN 0.332 nan 8.360 nan 0.000 0.449 136 V N 1.903 121.693 119.914 -0.207 0.000 2.287 136 V HA -0.286 3.829 4.120 -0.008 0.000 0.248 136 V C 2.543 178.592 176.094 -0.074 0.000 1.053 136 V CA 1.917 63.958 62.300 -0.432 0.000 1.027 136 V CB -0.980 30.436 31.823 -0.677 0.000 0.646 136 V HN 0.257 nan 8.190 nan 0.000 0.447 137 A N -0.056 122.747 122.820 -0.029 0.000 1.917 137 A HA -0.336 3.980 4.320 -0.008 0.000 0.219 137 A C 1.958 179.575 177.584 0.055 0.000 1.182 137 A CA 2.456 54.515 52.037 0.037 0.000 0.633 137 A CB -0.841 18.218 19.000 0.098 0.000 0.819 137 A HN 0.572 nan 8.150 nan 0.000 0.448 138 D N -0.231 120.211 120.400 0.071 0.000 2.106 138 D HA -0.140 4.495 4.640 -0.008 0.000 0.191 138 D C 1.465 177.811 176.300 0.076 0.000 0.997 138 D CA 1.717 55.763 54.000 0.077 0.000 0.834 138 D CB -0.236 40.624 40.800 0.100 0.000 0.956 138 D HN 0.429 nan 8.370 nan 0.000 0.448 139 D N -0.520 119.959 120.400 0.132 0.000 2.117 139 D HA -0.091 4.544 4.640 -0.008 0.000 0.197 139 D C 2.083 178.370 176.300 -0.021 0.000 0.987 139 D CA 0.526 54.590 54.000 0.106 0.000 0.829 139 D CB -0.156 40.831 40.800 0.310 0.000 0.961 139 D HN 0.283 nan 8.370 nan 0.000 0.460 140 I N 0.377 120.950 120.570 0.004 0.000 2.179 140 I HA -0.236 3.929 4.170 -0.008 0.000 0.242 140 I C 2.452 178.549 176.117 -0.033 0.000 1.088 140 I CA 0.945 62.218 61.300 -0.045 0.000 1.357 140 I CB -0.144 37.861 38.000 0.010 0.000 1.051 140 I HN -0.058 nan 8.210 nan 0.000 0.409 141 R N 0.357 120.860 120.500 0.004 0.000 2.096 141 R HA -0.164 4.171 4.340 -0.008 0.000 0.240 141 R C 2.524 178.824 176.300 0.001 0.000 1.139 141 R CA 1.936 58.044 56.100 0.014 0.000 0.952 141 R CB -0.450 29.867 30.300 0.029 0.000 0.854 141 R HN 0.303 nan 8.270 nan 0.000 0.436 142 S N 0.867 116.560 115.700 -0.011 0.000 2.368 142 S HA -0.098 4.367 4.470 -0.008 0.000 0.225 142 S C 1.985 176.564 174.600 -0.035 0.000 1.030 142 S CA 1.089 59.277 58.200 -0.019 0.000 0.999 142 S CB -0.174 63.013 63.200 -0.021 0.000 0.844 142 S HN 0.229 nan 8.310 nan 0.000 0.459 143 I N 1.139 121.657 120.570 -0.087 0.000 2.286 143 I HA -0.183 3.983 4.170 -0.008 0.000 0.248 143 I C 2.004 178.126 176.117 0.008 0.000 1.115 143 I CA 1.136 62.371 61.300 -0.108 0.000 1.392 143 I CB -0.352 37.465 38.000 -0.306 0.000 1.065 143 I HN 0.250 nan 8.210 nan 0.000 0.418 144 I N 0.540 121.120 120.570 0.016 0.000 2.226 144 I HA -0.297 3.869 4.170 -0.008 0.000 0.245 144 I C 2.024 178.178 176.117 0.062 0.000 1.100 144 I CA 1.351 62.692 61.300 0.069 0.000 1.374 144 I CB -0.399 37.630 38.000 0.049 0.000 1.057 144 I HN 0.219 nan 8.210 nan 0.000 0.413 145 D N 0.354 120.773 120.400 0.032 0.000 2.144 145 D HA -0.218 4.417 4.640 -0.008 0.000 0.199 145 D C 2.024 178.339 176.300 0.025 0.000 0.984 145 D CA 1.168 55.181 54.000 0.021 0.000 0.834 145 D CB -0.109 40.697 40.800 0.011 0.000 0.955 145 D HN 0.421 nan 8.370 nan 0.000 0.465 146 E N -1.055 119.169 120.200 0.041 0.000 2.076 146 E HA -0.114 4.232 4.350 -0.008 0.000 0.190 146 E C 1.661 178.322 176.600 0.101 0.000 0.979 146 E CA 0.400 56.832 56.400 0.052 0.000 0.807 146 E CB 0.010 29.733 29.700 0.038 0.000 0.761 146 E HN 0.198 nan 8.360 nan 0.000 0.454 147 F N 1.062 120.993 119.950 -0.031 0.000 2.530 147 F HA 0.124 4.644 4.527 -0.012 0.000 0.292 147 F C 0.097 175.892 175.800 -0.008 0.000 1.109 147 F CA 0.913 58.901 58.000 -0.020 0.000 1.450 147 F CB 0.607 39.595 39.000 -0.021 0.000 1.114 147 F HN -0.078 nan 8.300 nan 0.000 0.560 148 D N 0.994 121.373 120.400 -0.035 0.000 2.760 148 D HA -0.134 4.502 4.640 -0.008 0.000 0.244 148 D C -2.533 173.678 176.300 -0.149 0.000 1.123 148 D CA 0.287 54.225 54.000 -0.103 0.000 0.719 148 D CB -0.726 39.988 40.800 -0.144 0.000 1.045 148 D HN 0.161 nan 8.370 nan 0.000 0.426 149 P HA 0.081 nan 4.420 nan 0.000 0.271 149 P C 1.073 178.405 177.300 0.054 0.000 1.218 149 P CA -0.012 63.160 63.100 0.119 0.000 0.780 149 P CB 0.856 32.745 31.700 0.317 0.000 0.901 150 T N -0.292 114.294 114.554 0.053 0.000 3.054 150 T HA 0.202 4.547 4.350 -0.008 0.000 0.259 150 T C 0.531 175.276 174.700 0.075 0.000 1.092 150 T CA 0.328 62.455 62.100 0.046 0.000 1.121 150 T CB -0.133 68.754 68.868 0.032 0.000 0.912 150 T HN 0.305 nan 8.240 nan 0.000 0.489 151 L N 0.922 122.211 121.223 0.111 0.000 2.513 151 L HA 0.705 5.041 4.340 -0.008 0.000 0.261 151 L C -1.640 175.306 176.870 0.126 0.000 0.945 151 L CA -1.045 53.860 54.840 0.107 0.000 0.848 151 L CB 2.420 44.545 42.059 0.110 0.000 1.334 151 L HN -0.069 nan 8.230 nan 0.000 0.407 152 V N 4.903 124.866 119.914 0.082 0.000 2.483 152 V HA 0.727 4.842 4.120 -0.008 0.000 0.295 152 V C -0.572 175.524 176.094 0.003 0.000 1.035 152 V CA -0.558 61.777 62.300 0.058 0.000 0.896 152 V CB 1.963 33.800 31.823 0.023 0.000 0.986 152 V HN 0.574 nan 8.190 nan 0.000 0.447 153 V N 3.735 123.647 119.914 -0.003 0.000 2.604 153 V HA 0.772 4.887 4.120 -0.008 0.000 0.305 153 V C -0.022 175.895 176.094 -0.295 0.000 1.043 153 V CA -0.189 62.034 62.300 -0.129 0.000 0.888 153 V CB 1.996 33.734 31.823 -0.141 0.000 0.995 153 V HN 0.978 nan 8.190 nan 0.000 0.429 154 T N 2.108 116.249 114.554 -0.689 0.000 2.647 154 T HA 0.432 4.778 4.350 -0.008 0.000 0.295 154 T C -0.619 173.011 174.700 -1.783 0.000 1.126 154 T CA -0.181 61.208 62.100 -1.186 0.000 1.040 154 T CB 1.453 69.961 68.868 -0.600 0.000 1.472 154 T HN 1.066 nan 8.240 nan 0.000 0.500 155 C N 1.638 120.035 119.300 -1.505 0.000 2.463 155 C HA 0.869 5.324 4.460 -0.008 0.000 0.380 155 C C 2.004 176.647 174.990 -0.578 0.000 1.264 155 C CA -0.067 58.225 59.018 -1.210 0.000 2.161 155 C CB -0.419 26.977 27.740 -0.572 0.000 2.515 155 C HN 0.919 nan 8.230 nan 0.000 0.565 156 A N 2.709 125.337 122.820 -0.320 0.000 2.119 156 A HA 0.430 4.745 4.320 -0.008 0.000 0.217 156 A C 1.920 179.403 177.584 -0.169 0.000 1.153 156 A CA 1.411 53.326 52.037 -0.203 0.000 0.692 156 A CB -0.973 17.957 19.000 -0.117 0.000 0.799 156 A HN 2.791 nan 8.150 nan 0.000 0.458 157 A N -1.582 121.177 122.820 -0.102 0.000 2.925 157 A HA -0.176 4.140 4.320 -0.008 0.000 0.265 157 A C 0.290 177.830 177.584 -0.072 0.000 1.419 157 A CA 0.759 52.770 52.037 -0.044 0.000 0.807 157 A CB -2.697 16.268 19.000 -0.058 0.000 1.043 157 A HN 0.560 nan 8.150 nan 0.000 0.600 158 I N -0.645 119.901 120.570 -0.039 0.000 2.741 158 I HA 0.293 4.458 4.170 -0.008 0.000 0.288 158 I C 1.668 177.764 176.117 -0.036 0.000 1.192 158 I CA 2.009 63.307 61.300 -0.002 0.000 1.426 158 I CB 0.413 38.469 38.000 0.093 0.000 1.367 158 I HN 1.305 nan 8.210 nan 0.000 0.563 159 G N 3.733 112.544 108.800 0.018 0.000 2.218 159 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.216 159 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.216 159 G C 0.363 175.259 174.900 -0.007 0.000 0.994 159 G CA 0.048 45.196 45.100 0.080 0.000 0.637 159 G HN 0.735 nan 8.290 nan 0.000 0.505 160 E N -0.294 119.868 120.200 -0.063 0.000 2.586 160 E HA -0.259 4.086 4.350 -0.008 0.000 0.259 160 E C 0.356 176.922 176.600 -0.057 0.000 1.107 160 E CA 0.771 57.140 56.400 -0.051 0.000 0.754 160 E CB -1.385 28.296 29.700 -0.032 0.000 1.335 160 E HN 0.800 nan 8.360 nan 0.000 0.411 161 H N 0.123 119.062 119.070 -0.219 0.000 3.004 161 H HA 0.007 4.558 4.556 -0.009 0.000 0.316 161 H C -1.610 173.663 175.328 -0.092 0.000 1.014 161 H CA -1.214 54.712 56.048 -0.203 0.000 1.454 161 H CB 1.012 30.471 29.762 -0.505 0.000 1.472 161 H HN -0.068 nan 8.280 nan 0.000 0.571 162 P HA -0.126 nan 4.420 nan 0.000 0.216 162 P C 0.909 178.287 177.300 0.129 0.000 1.150 162 P CA 1.121 64.257 63.100 0.061 0.000 0.837 162 P CB 0.451 32.151 31.700 -0.000 0.000 0.786 163 D N -2.142 118.408 120.400 0.250 0.000 2.224 163 D HA -0.130 4.506 4.640 -0.008 0.000 0.205 163 D C 1.882 178.230 176.300 0.081 0.000 0.965 163 D CA 1.002 54.964 54.000 -0.064 0.000 0.852 163 D CB -0.671 39.852 40.800 -0.462 0.000 0.947 163 D HN 0.415 nan 8.370 nan 0.000 0.494 164 H N 0.611 119.643 119.070 -0.063 0.000 2.363 164 H HA 0.008 4.562 4.556 -0.003 0.000 0.301 164 H C 1.778 177.039 175.328 -0.112 0.000 1.074 164 H CA 0.712 56.686 56.048 -0.123 0.000 1.354 164 H CB 0.429 30.097 29.762 -0.156 0.000 1.397 164 H HN 0.245 nan 8.280 nan 0.000 0.516 165 E N 0.794 121.030 120.200 0.060 0.000 2.072 165 E HA -0.114 4.232 4.350 -0.008 0.000 0.191 165 E C 2.469 179.040 176.600 -0.049 0.000 0.985 165 E CA 0.653 57.037 56.400 -0.027 0.000 0.801 165 E CB 0.021 29.714 29.700 -0.012 0.000 0.750 165 E HN 0.380 nan 8.360 nan 0.000 0.452 166 A N 0.884 123.715 122.820 0.018 0.000 1.902 166 A HA -0.177 4.138 4.320 -0.008 0.000 0.217 166 A C 2.368 179.925 177.584 -0.044 0.000 1.181 166 A CA 1.863 53.918 52.037 0.030 0.000 0.623 166 A CB -0.820 18.270 19.000 0.149 0.000 0.818 166 A HN 0.165 nan 8.150 nan 0.000 0.443 167 T N -0.795 113.738 114.554 -0.034 0.000 2.701 167 T HA -0.135 4.210 4.350 -0.008 0.000 0.263 167 T C 2.109 176.670 174.700 -0.230 0.000 1.040 167 T CA 1.406 63.421 62.100 -0.141 0.000 1.147 167 T CB -0.251 68.525 68.868 -0.155 0.000 0.865 167 T HN 0.555 nan 8.240 nan 0.000 0.426 168 R N 0.981 121.325 120.500 -0.261 0.000 2.080 168 R HA -0.159 4.176 4.340 -0.008 0.000 0.236 168 R C 1.876 177.921 176.300 -0.426 0.000 1.137 168 R CA 2.101 57.994 56.100 -0.345 0.000 0.943 168 R CB -0.418 29.688 30.300 -0.323 0.000 0.846 168 R HN 0.270 nan 8.270 nan 0.000 0.431 169 D N 0.352 120.502 120.400 -0.416 0.000 2.104 169 D HA -0.140 4.496 4.640 -0.008 0.000 0.194 169 D C 1.774 177.590 176.300 -0.807 0.000 0.994 169 D CA 1.660 55.257 54.000 -0.671 0.000 0.830 169 D CB -0.366 40.176 40.800 -0.429 0.000 0.959 169 D HN 0.420 nan 8.370 nan 0.000 0.452 170 A N 0.941 123.541 122.820 -0.366 0.000 1.902 170 A HA -0.048 4.267 4.320 -0.008 0.000 0.217 170 A C 2.310 179.785 177.584 -0.182 0.000 1.181 170 A CA 2.274 54.211 52.037 -0.166 0.000 0.623 170 A CB -0.796 18.132 19.000 -0.121 0.000 0.818 170 A HN 0.236 nan 8.150 nan 0.000 0.443 171 A N -0.215 122.459 122.820 -0.243 0.000 1.902 171 A HA -0.059 4.257 4.320 -0.008 0.000 0.217 171 A C 2.173 179.605 177.584 -0.254 0.000 1.181 171 A CA 1.530 53.444 52.037 -0.204 0.000 0.623 171 A CB -0.596 18.269 19.000 -0.225 0.000 0.818 171 A HN 0.486 nan 8.150 nan 0.000 0.443 172 L N -1.804 119.127 121.223 -0.486 0.000 2.017 172 L HA -0.164 4.171 4.340 -0.008 0.000 0.208 172 L C 2.520 179.189 176.870 -0.336 0.000 1.073 172 L CA 1.231 55.670 54.840 -0.668 0.000 0.745 172 L CB -0.681 40.585 42.059 -1.321 0.000 0.894 172 L HN 0.353 nan 8.230 nan 0.000 0.432 173 F N 0.353 120.220 119.950 -0.137 0.000 2.102 173 F HA -0.162 4.331 4.527 -0.056 0.000 0.298 173 F C 2.679 178.538 175.800 0.098 0.000 1.105 173 F CA 0.923 58.969 58.000 0.076 0.000 1.239 173 F CB -1.414 37.605 39.000 0.031 0.000 0.991 173 F HN -0.000 nan 8.300 nan 0.000 0.474 174 A N 0.235 123.171 122.820 0.194 0.000 1.877 174 A HA -0.206 4.109 4.320 -0.008 0.000 0.216 174 A C 2.315 179.964 177.584 0.107 0.000 1.186 174 A CA 2.655 54.763 52.037 0.119 0.000 0.620 174 A CB -1.508 17.527 19.000 0.059 0.000 0.822 174 A HN 0.450 nan 8.150 nan 0.000 0.443 175 T N -2.996 111.609 114.554 0.086 0.000 2.833 175 T HA -0.221 4.124 4.350 -0.008 0.000 0.269 175 T C 1.851 176.659 174.700 0.180 0.000 1.054 175 T CA 1.633 63.790 62.100 0.096 0.000 1.135 175 T CB -0.740 68.158 68.868 0.051 0.000 0.869 175 T HN 0.678 nan 8.240 nan 0.000 0.466 176 H N 1.436 120.600 119.070 0.157 0.000 2.321 176 H HA -0.049 4.493 4.556 -0.023 0.000 0.300 176 H C 2.204 177.614 175.328 0.137 0.000 1.087 176 H CA 1.776 57.949 56.048 0.209 0.000 1.319 176 H CB -0.034 29.962 29.762 0.390 0.000 1.379 176 H HN 0.536 nan 8.280 nan 0.000 0.501 177 E N 0.091 120.323 120.200 0.054 0.000 2.153 177 E HA -0.122 4.224 4.350 -0.008 0.000 0.194 177 E C 1.742 178.326 176.600 -0.028 0.000 0.988 177 E CA 0.715 57.090 56.400 -0.041 0.000 0.811 177 E CB 0.228 29.949 29.700 0.035 0.000 0.746 177 E HN 0.281 nan 8.360 nan 0.000 0.466 178 K N 0.356 120.768 120.400 0.020 0.000 2.374 178 K HA 0.091 4.407 4.320 -0.008 0.000 0.196 178 K C -0.055 176.559 176.600 0.023 0.000 1.023 178 K CA -0.039 56.260 56.287 0.021 0.000 1.103 178 K CB 0.326 32.847 32.500 0.036 0.000 0.848 178 K HN 0.083 nan 8.250 nan 0.000 0.528 179 N N 1.133 119.848 118.700 0.025 0.000 2.727 179 N HA -0.170 4.565 4.740 -0.008 0.000 0.249 179 N C -0.526 175.017 175.510 0.055 0.000 1.048 179 N CA 0.687 53.761 53.050 0.040 0.000 0.714 179 N CB -1.458 37.039 38.487 0.016 0.000 0.959 179 N HN 0.089 nan 8.380 nan 0.000 0.544 180 V N 0.256 120.212 119.914 0.070 0.000 2.435 180 V HA 0.536 4.651 4.120 -0.008 0.000 0.290 180 V C -2.007 174.131 176.094 0.075 0.000 1.030 180 V CA -1.671 60.669 62.300 0.066 0.000 0.881 180 V CB 1.591 33.452 31.823 0.063 0.000 0.983 180 V HN -0.074 nan 8.190 nan 0.000 0.445 181 P HA 0.200 nan 4.420 nan 0.000 0.266 181 P C -1.062 176.269 177.300 0.051 0.000 1.195 181 P CA 0.342 63.482 63.100 0.066 0.000 0.768 181 P CB 0.927 32.663 31.700 0.060 0.000 0.838 182 V N 4.365 124.301 119.914 0.038 0.000 2.789 182 V HA 0.556 4.671 4.120 -0.008 0.000 0.311 182 V C -0.717 175.368 176.094 -0.015 0.000 1.073 182 V CA -0.744 61.552 62.300 -0.006 0.000 0.921 182 V CB 1.928 33.724 31.823 -0.045 0.000 1.009 182 V HN 0.439 nan 8.190 nan 0.000 0.426 183 R N 5.117 125.586 120.500 -0.051 0.000 2.807 183 R HA 0.713 5.048 4.340 -0.008 0.000 0.276 183 R C -1.567 174.657 176.300 -0.126 0.000 0.979 183 R CA -0.848 55.226 56.100 -0.043 0.000 0.928 183 R CB 2.305 32.586 30.300 -0.032 0.000 1.191 183 R HN 0.611 nan 8.270 nan 0.000 0.471 184 L N 1.992 123.188 121.223 -0.046 0.000 2.329 184 L HA 0.536 4.871 4.340 -0.008 0.000 0.279 184 L C -0.616 176.302 176.870 0.080 0.000 1.014 184 L CA -0.972 53.794 54.840 -0.122 0.000 0.814 184 L CB 0.911 42.914 42.059 -0.093 0.000 1.257 184 L HN 0.598 nan 8.230 nan 0.000 0.424 185 W N 1.369 122.657 121.300 -0.020 0.000 2.283 185 W HA 0.456 5.125 4.660 0.015 0.000 0.341 185 W C 0.060 176.712 176.519 0.222 0.000 1.206 185 W CA -1.210 56.132 57.345 -0.005 0.000 1.294 185 W CB 0.226 29.611 29.460 -0.126 0.000 1.154 185 W HN 0.509 nan 8.180 nan 0.000 0.613 186 E N 1.909 122.452 120.200 0.571 0.000 2.217 186 E HA 0.023 4.368 4.350 -0.008 0.000 0.279 186 E C -0.738 176.165 176.600 0.505 0.000 1.068 186 E CA -0.457 56.287 56.400 0.573 0.000 0.882 186 E CB 0.251 30.173 29.700 0.370 0.000 1.039 186 E HN 0.411 nan 8.360 nan 0.000 0.418 187 D N 4.393 125.083 120.400 0.482 0.000 2.434 187 D HA 0.106 4.742 4.640 -0.008 0.000 0.252 187 D C -0.473 176.050 176.300 0.372 0.000 1.185 187 D CA 0.560 54.837 54.000 0.463 0.000 0.886 187 D CB 0.463 41.454 40.800 0.318 0.000 1.148 187 D HN 0.303 nan 8.370 nan 0.000 0.483 188 L N 4.405 125.813 121.223 0.309 0.000 2.354 188 L HA 0.392 4.727 4.340 -0.008 0.000 0.269 188 L C -1.561 175.429 176.870 0.200 0.000 1.005 188 L CA -1.886 53.065 54.840 0.185 0.000 0.819 188 L CB 2.378 44.472 42.059 0.058 0.000 1.311 188 L HN 0.295 nan 8.230 nan 0.000 0.423 189 P HA -0.032 nan 4.420 nan 0.000 0.249 189 P C 0.981 178.347 177.300 0.111 0.000 1.229 189 P CA 0.434 63.552 63.100 0.030 0.000 0.788 189 P CB 0.077 31.806 31.700 0.048 0.000 1.072 190 Y N 1.802 122.205 120.300 0.172 0.000 2.096 190 Y HA -0.261 4.288 4.550 -0.001 0.000 0.278 190 Y C 2.760 178.744 175.900 0.140 0.000 1.192 190 Y CA 1.845 60.070 58.100 0.209 0.000 1.143 190 Y CB -1.590 36.965 38.460 0.158 0.000 0.963 190 Y HN 0.027 nan 8.280 nan 0.000 0.505 191 A N -0.734 122.208 122.820 0.203 0.000 2.172 191 A HA -0.060 4.255 4.320 -0.008 0.000 0.216 191 A C 2.206 179.775 177.584 -0.026 0.000 1.154 191 A CA 1.411 53.504 52.037 0.093 0.000 0.701 191 A CB -0.855 18.171 19.000 0.044 0.000 0.789 191 A HN 0.309 nan 8.150 nan 0.000 0.465 192 V N -1.879 117.905 119.914 -0.218 0.000 2.871 192 V HA -0.072 4.043 4.120 -0.008 0.000 0.256 192 V C 1.541 177.347 176.094 -0.479 0.000 1.082 192 V CA 1.395 63.449 62.300 -0.410 0.000 1.105 192 V CB -0.732 30.664 31.823 -0.711 0.000 0.713 192 V HN 0.617 nan 8.190 nan 0.000 0.473 193 F N -0.951 119.027 119.950 0.047 0.000 2.724 193 F HA 0.395 4.916 4.527 -0.009 0.000 0.306 193 F C 0.924 176.758 175.800 0.057 0.000 1.100 193 F CA -0.237 57.784 58.000 0.034 0.000 1.255 193 F CB 0.465 39.461 39.000 -0.008 0.000 1.072 193 F HN -0.082 nan 8.300 nan 0.000 0.589 194 K N -0.108 120.427 120.400 0.226 0.000 2.469 194 K HA 0.338 4.653 4.320 -0.008 0.000 0.254 194 K C 0.876 177.557 176.600 0.135 0.000 0.939 194 K CA 0.214 56.607 56.287 0.176 0.000 0.812 194 K CB 1.968 34.590 32.500 0.202 0.000 1.301 194 K HN -0.009 nan 8.250 nan 0.000 0.433 195 S N 0.306 116.067 115.700 0.101 0.000 2.359 195 S HA -0.149 4.316 4.470 -0.008 0.000 0.222 195 S C 1.374 176.030 174.600 0.093 0.000 1.038 195 S CA 1.657 59.908 58.200 0.084 0.000 1.051 195 S CB -0.264 62.969 63.200 0.056 0.000 0.944 195 S HN 1.006 nan 8.310 nan 0.000 0.433 196 G N 0.530 109.372 108.800 0.070 0.000 2.421 196 G HA2 0.177 4.132 3.960 -0.008 0.000 0.188 196 G HA3 0.177 4.132 3.960 -0.008 0.000 0.188 196 G C 0.093 174.962 174.900 -0.051 0.000 1.001 196 G CA -0.089 45.047 45.100 0.060 0.000 0.693 196 G HN 1.189 nan 8.290 nan 0.000 0.479 197 A N 0.556 123.350 122.820 -0.044 0.000 2.366 197 A HA 0.801 5.117 4.320 -0.008 0.000 0.272 197 A C 0.475 177.995 177.584 -0.106 0.000 1.135 197 A CA 0.357 52.340 52.037 -0.091 0.000 0.804 197 A CB 0.768 19.738 19.000 -0.049 0.000 1.064 197 A HN 1.819 nan 8.150 nan 0.000 0.499 198 V N -0.005 119.815 119.914 -0.158 0.000 3.040 198 V HA 0.812 4.927 4.120 -0.008 0.000 0.312 198 V C -0.655 175.364 176.094 -0.125 0.000 1.115 198 V CA -0.891 61.322 62.300 -0.145 0.000 0.998 198 V CB 1.825 33.529 31.823 -0.199 0.000 1.042 198 V HN 0.863 nan 8.190 nan 0.000 0.433 199 E N 2.164 122.307 120.200 -0.095 0.000 2.114 199 E HA 0.615 4.960 4.350 -0.008 0.000 0.266 199 E C -0.938 175.618 176.600 -0.073 0.000 0.896 199 E CA -0.394 55.965 56.400 -0.069 0.000 0.750 199 E CB 1.150 30.825 29.700 -0.042 0.000 1.121 199 E HN 0.797 nan 8.360 nan 0.000 0.413 200 L N 4.916 126.099 121.223 -0.067 0.000 2.439 200 L HA 0.527 4.862 4.340 -0.008 0.000 0.259 200 L C -1.749 175.127 176.870 0.010 0.000 1.129 200 L CA -2.259 52.539 54.840 -0.069 0.000 0.803 200 L CB 0.420 42.445 42.059 -0.057 0.000 1.161 200 L HN 0.502 nan 8.230 nan 0.000 0.462 201 P HA 0.018 nan 4.420 nan 0.000 0.268 201 P C -0.811 176.644 177.300 0.258 0.000 1.208 201 P CA -0.411 62.796 63.100 0.178 0.000 0.777 201 P CB 0.348 32.207 31.700 0.265 0.000 0.875 202 Q N 1.040 120.956 119.800 0.192 0.000 2.283 202 Q HA 0.298 4.634 4.340 -0.008 0.000 0.301 202 Q C 1.388 177.426 176.000 0.064 0.000 1.063 202 Q CA 2.178 58.046 55.803 0.108 0.000 0.952 202 Q CB -0.623 28.159 28.738 0.073 0.000 1.166 202 Q HN 0.778 nan 8.270 nan 0.000 0.381 203 G N 2.075 110.845 108.800 -0.051 0.000 2.213 203 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.226 203 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.226 203 G C -0.317 174.299 174.900 -0.473 0.000 0.992 203 G CA -0.226 44.710 45.100 -0.273 0.000 0.632 203 G HN 0.458 nan 8.290 nan 0.000 0.511 204 F N 1.117 121.025 119.950 -0.071 0.000 2.492 204 F HA 0.858 5.397 4.527 0.019 0.000 0.327 204 F C 0.702 176.454 175.800 -0.081 0.000 1.079 204 F CA -0.497 57.446 58.000 -0.094 0.000 0.967 204 F CB 1.838 40.765 39.000 -0.121 0.000 1.169 204 F HN 0.436 nan 8.300 nan 0.000 0.472 205 R N 1.473 122.042 120.500 0.115 0.000 2.752 205 R HA 0.736 5.071 4.340 -0.008 0.000 0.271 205 R C -2.299 174.012 176.300 0.020 0.000 1.026 205 R CA -1.026 55.094 56.100 0.033 0.000 0.901 205 R CB 1.329 31.633 30.300 0.007 0.000 1.243 205 R HN 0.637 nan 8.270 nan 0.000 0.463 206 L N 1.576 122.781 121.223 -0.029 0.000 2.312 206 L HA 0.498 4.834 4.340 -0.008 0.000 0.281 206 L C 0.902 177.806 176.870 0.057 0.000 1.070 206 L CA -0.465 54.364 54.840 -0.020 0.000 0.805 206 L CB 1.591 43.535 42.059 -0.191 0.000 1.174 206 L HN 0.944 nan 8.230 nan 0.000 0.434 207 G N 1.563 110.437 108.800 0.123 0.000 2.508 207 G HA2 0.251 4.206 3.960 -0.008 0.000 0.278 207 G HA3 0.251 4.206 3.960 -0.008 0.000 0.278 207 G C -0.298 174.732 174.900 0.216 0.000 1.389 207 G CA -0.477 44.704 45.100 0.134 0.000 1.050 207 G HN 0.561 nan 8.290 nan 0.000 0.522 208 S N -0.324 115.475 115.700 0.165 0.000 2.564 208 S HA 0.469 4.934 4.470 -0.008 0.000 0.278 208 S C 0.817 175.510 174.600 0.155 0.000 1.333 208 S CA -0.133 58.168 58.200 0.169 0.000 1.048 208 S CB 1.109 64.365 63.200 0.093 0.000 0.900 208 S HN 0.923 nan 8.310 nan 0.000 0.505 209 A N 1.995 124.885 122.820 0.116 0.000 2.406 209 A HA 0.387 4.702 4.320 -0.008 0.000 0.243 209 A C 0.073 177.551 177.584 -0.177 0.000 1.082 209 A CA -0.285 51.606 52.037 -0.244 0.000 0.786 209 A CB 0.085 18.867 19.000 -0.363 0.000 1.029 209 A HN 0.844 nan 8.150 nan 0.000 0.495 210 D N -0.106 120.137 120.400 -0.262 0.000 2.696 210 D HA 0.460 5.095 4.640 -0.008 0.000 0.251 210 D C -1.341 174.850 176.300 -0.181 0.000 1.188 210 D CA -0.365 53.547 54.000 -0.147 0.000 0.876 210 D CB 1.605 42.360 40.800 -0.075 0.000 1.334 210 D HN 0.259 nan 8.370 nan 0.000 0.540 211 V N 4.067 123.903 119.914 -0.130 0.000 2.333 211 V HA 0.340 4.455 4.120 -0.008 0.000 0.274 211 V C 0.685 176.737 176.094 -0.071 0.000 1.028 211 V CA -0.699 61.530 62.300 -0.118 0.000 0.851 211 V CB 0.726 32.480 31.823 -0.116 0.000 1.000 211 V HN 0.751 nan 8.190 nan 0.000 0.456 212 S N 4.260 119.931 115.700 -0.050 0.000 2.589 212 S HA 0.330 4.795 4.470 -0.008 0.000 0.265 212 S C 0.204 174.781 174.600 -0.038 0.000 1.342 212 S CA -0.440 57.747 58.200 -0.020 0.000 1.005 212 S CB 0.948 64.158 63.200 0.018 0.000 0.909 212 S HN 0.595 nan 8.310 nan 0.000 0.555 213 S N 1.079 116.769 115.700 -0.017 0.000 2.594 213 S HA 0.539 5.004 4.470 -0.008 0.000 0.322 213 S C -0.303 174.295 174.600 -0.002 0.000 1.085 213 S CA -0.700 57.492 58.200 -0.012 0.000 1.116 213 S CB 0.672 63.869 63.200 -0.004 0.000 0.979 213 S HN 0.980 nan 8.310 nan 0.000 0.465 214 V N 1.624 121.546 119.914 0.013 0.000 2.732 214 V HA 0.662 4.778 4.120 -0.008 0.000 0.310 214 V C -0.122 175.979 176.094 0.011 0.000 1.053 214 V CA -1.113 61.197 62.300 0.017 0.000 0.957 214 V CB 1.154 33.002 31.823 0.041 0.000 1.018 214 V HN 0.494 nan 8.190 nan 0.000 0.452 215 K N 3.967 124.358 120.400 -0.015 0.000 2.414 215 K HA 0.227 4.542 4.320 -0.008 0.000 0.272 215 K C -1.451 175.119 176.600 -0.050 0.000 0.993 215 K CA -1.263 55.007 56.287 -0.029 0.000 0.964 215 K CB 0.979 33.456 32.500 -0.039 0.000 0.925 215 K HN 0.620 nan 8.250 nan 0.000 0.487 216 P HA -0.170 nan 4.420 nan 0.000 0.216 216 P C -0.126 177.087 177.300 -0.145 0.000 1.150 216 P CA 1.374 64.416 63.100 -0.096 0.000 0.843 216 P CB 0.299 31.956 31.700 -0.073 0.000 0.787 220 S N 0.821 116.216 115.700 -0.509 0.000 2.368 220 S HA -0.182 4.283 4.470 -0.008 0.000 0.224 220 S C 1.662 176.138 174.600 -0.207 0.000 1.029 220 S CA 1.886 59.865 58.200 -0.369 0.000 0.988 220 S CB -0.122 62.945 63.200 -0.222 0.000 0.838 220 S HN 0.466 nan 8.310 nan 0.000 0.462 221 Q N 0.768 120.480 119.800 -0.145 0.000 2.084 221 Q HA -0.187 4.149 4.340 -0.008 0.000 0.202 221 Q C 2.231 178.263 176.000 0.053 0.000 0.978 221 Q CA 1.751 57.544 55.803 -0.018 0.000 0.844 221 Q CB -0.261 28.420 28.738 -0.094 0.000 0.898 221 Q HN 0.623 nan 8.270 nan 0.000 0.426 222 K N -0.484 119.887 120.400 -0.048 0.000 2.009 222 K HA -0.179 4.136 4.320 -0.008 0.000 0.210 222 K C 1.819 178.568 176.600 0.249 0.000 1.049 222 K CA 1.615 57.944 56.287 0.070 0.000 0.929 222 K CB -0.208 32.299 32.500 0.011 0.000 0.714 222 K HN 0.170 nan 8.250 nan 0.000 0.440 223 F N 1.874 121.738 119.950 -0.145 0.000 2.186 223 F HA -0.095 4.426 4.527 -0.009 0.000 0.299 223 F C 2.421 178.073 175.800 -0.247 0.000 1.090 223 F CA 1.023 58.849 58.000 -0.290 0.000 1.307 223 F CB -0.957 37.573 39.000 -0.783 0.000 1.019 223 F HN 0.198 nan 8.300 nan 0.000 0.489 224 Q N -0.146 119.654 119.800 0.000 0.000 2.084 224 Q HA -0.134 4.202 4.340 -0.008 0.000 0.202 224 Q C 2.512 178.423 176.000 -0.148 0.000 0.978 224 Q CA 1.634 57.374 55.803 -0.104 0.000 0.844 224 Q CB -0.453 28.231 28.738 -0.090 0.000 0.898 224 Q HN 0.356 nan 8.270 nan 0.000 0.426 225 A N 0.347 123.180 122.820 0.020 0.000 1.908 225 A HA -0.165 4.151 4.320 -0.008 0.000 0.218 225 A C 2.340 179.976 177.584 0.087 0.000 1.181 225 A CA 1.453 53.514 52.037 0.041 0.000 0.627 225 A CB -0.835 18.269 19.000 0.173 0.000 0.818 225 A HN 0.228 nan 8.150 nan 0.000 0.445 226 V N 0.277 120.334 119.914 0.237 0.000 2.392 226 V HA -0.298 3.818 4.120 -0.008 0.000 0.249 226 V C 2.305 178.565 176.094 0.277 0.000 1.059 226 V CA 2.324 64.837 62.300 0.355 0.000 1.051 226 V CB -0.868 31.206 31.823 0.418 0.000 0.658 226 V HN 0.648 nan 8.190 nan 0.000 0.455 227 E N -0.464 119.845 120.200 0.181 0.000 2.338 227 E HA -0.200 4.146 4.350 -0.008 0.000 0.197 227 E C 2.352 178.942 176.600 -0.016 0.000 1.007 227 E CA 0.496 56.959 56.400 0.104 0.000 0.849 227 E CB -0.090 29.647 29.700 0.060 0.000 0.774 227 E HN 0.424 nan 8.360 nan 0.000 0.506 228 R N -0.021 120.405 120.500 -0.123 0.000 2.152 228 R HA -0.104 4.232 4.340 -0.008 0.000 0.232 228 R C 0.411 176.547 176.300 -0.273 0.000 1.117 228 R CA 0.816 56.768 56.100 -0.246 0.000 0.981 228 R CB -0.350 29.722 30.300 -0.379 0.000 0.870 228 R HN 0.195 nan 8.270 nan 0.000 0.451 229 Y N 0.814 121.089 120.300 -0.042 0.000 2.734 229 Y HA 0.058 4.604 4.550 -0.008 0.000 0.353 229 Y C 1.374 177.225 175.900 -0.082 0.000 1.244 229 Y CA -0.212 57.844 58.100 -0.074 0.000 1.950 229 Y CB -0.418 37.989 38.460 -0.088 0.000 2.028 229 Y HN -0.005 nan 8.280 nan 0.000 0.421 230 S N -0.007 115.700 115.700 0.013 0.000 2.383 230 S HA -0.257 4.208 4.470 -0.008 0.000 0.229 230 S C 2.274 176.869 174.600 -0.009 0.000 1.030 230 S CA 1.668 59.866 58.200 -0.003 0.000 1.002 230 S CB -0.317 62.872 63.200 -0.020 0.000 0.829 230 S HN 0.793 nan 8.310 nan 0.000 0.467 231 S N 0.676 116.359 115.700 -0.027 0.000 2.419 231 S HA -0.056 4.409 4.470 -0.008 0.000 0.233 231 S C 0.976 175.536 174.600 -0.067 0.000 1.016 231 S CA 0.569 58.744 58.200 -0.042 0.000 0.974 231 S CB -0.205 62.921 63.200 -0.123 0.000 0.786 231 S HN 0.290 nan 8.310 nan 0.000 0.492 235 L N 0.397 121.602 121.223 -0.030 0.000 2.156 235 L HA 0.097 4.432 4.340 -0.008 0.000 0.208 235 L C 1.913 178.717 176.870 -0.110 0.000 1.095 235 L CA 2.233 57.040 54.840 -0.054 0.000 0.770 235 L CB -0.258 41.799 42.059 -0.003 0.000 0.914 235 L HN 0.350 nan 8.230 nan 0.000 0.439 236 L N -1.547 119.605 121.223 -0.119 0.000 2.168 236 L HA -0.020 4.316 4.340 -0.008 0.000 0.203 236 L C 2.083 178.863 176.870 -0.149 0.000 1.078 236 L CA 0.426 55.176 54.840 -0.150 0.000 0.780 236 L CB -0.530 41.420 42.059 -0.183 0.000 0.939 236 L HN 0.211 nan 8.230 nan 0.000 0.451 237 N N 0.204 118.815 118.700 -0.148 0.000 2.309 237 N HA -0.074 4.662 4.740 -0.008 0.000 0.182 237 N C 1.314 176.774 175.510 -0.083 0.000 1.018 237 N CA 1.136 54.106 53.050 -0.134 0.000 0.876 237 N CB 0.023 38.440 38.487 -0.117 0.000 0.972 237 N HN 0.440 nan 8.380 nan 0.000 0.434 238 G N 0.392 109.140 108.800 -0.087 0.000 2.561 238 G HA2 -0.357 3.598 3.960 -0.008 0.000 0.289 238 G HA3 -0.357 3.598 3.960 -0.008 0.000 0.289 238 G C 0.971 175.832 174.900 -0.065 0.000 1.169 238 G CA 0.684 45.730 45.100 -0.091 0.000 0.980 238 G HN 0.340 nan 8.290 nan 0.000 0.550 239 S N 0.621 116.291 115.700 -0.051 0.000 2.427 239 S HA 0.134 4.600 4.470 -0.008 0.000 0.224 239 S C 1.708 176.296 174.600 -0.020 0.000 1.047 239 S CA 1.467 59.646 58.200 -0.035 0.000 0.953 239 S CB 0.033 63.214 63.200 -0.031 0.000 0.824 239 S HN 0.602 nan 8.310 nan 0.000 0.502 240 E N 1.217 121.413 120.200 -0.008 0.000 2.474 240 E HA 0.177 4.522 4.350 -0.008 0.000 0.194 240 E C -0.420 176.175 176.600 -0.009 0.000 1.041 240 E CA -0.094 56.305 56.400 -0.001 0.000 0.874 240 E CB -0.391 29.318 29.700 0.015 0.000 0.914 240 E HN 0.435 nan 8.360 nan 0.000 0.498 241 N N 2.234 120.920 118.700 -0.024 0.000 2.725 241 N HA -0.178 4.558 4.740 -0.008 0.000 0.251 241 N C -0.677 174.811 175.510 -0.036 0.000 1.031 241 N CA 0.791 53.820 53.050 -0.035 0.000 0.720 241 N CB -1.006 37.469 38.487 -0.020 0.000 0.930 241 N HN 0.239 nan 8.380 nan 0.000 0.543 242 N N -0.575 118.095 118.700 -0.050 0.000 2.622 242 N HA 0.105 4.841 4.740 -0.008 0.000 0.304 242 N C 0.622 176.068 175.510 -0.107 0.000 1.844 242 N CA -0.518 52.505 53.050 -0.044 0.000 0.886 242 N CB -0.072 38.413 38.487 -0.004 0.000 1.366 242 N HN 0.197 nan 8.380 nan 0.000 0.491 243 L N 0.269 121.343 121.223 -0.249 0.000 1.989 243 L HA 0.084 4.420 4.340 -0.008 0.000 0.211 243 L C 1.269 177.889 176.870 -0.416 0.000 1.071 243 L CA 1.919 56.521 54.840 -0.396 0.000 0.749 243 L CB -0.554 41.104 42.059 -0.668 0.000 0.890 243 L HN 0.128 nan 8.230 nan 0.000 0.431 244 F N -0.005 119.787 119.950 -0.264 0.000 2.234 244 F HA -0.142 4.380 4.527 -0.009 0.000 0.299 244 F C 2.308 178.026 175.800 -0.138 0.000 1.087 244 F CA 1.091 58.829 58.000 -0.437 0.000 1.340 244 F CB -1.047 37.626 39.000 -0.545 0.000 1.031 244 F HN 0.176 nan 8.300 nan 0.000 0.500 245 D N 0.153 120.609 120.400 0.093 0.000 2.097 245 D HA -0.138 4.497 4.640 -0.008 0.000 0.195 245 D C 2.373 178.720 176.300 0.078 0.000 0.989 245 D CA 1.157 55.214 54.000 0.096 0.000 0.827 245 D CB -0.362 40.475 40.800 0.061 0.000 0.966 245 D HN 0.242 nan 8.370 nan 0.000 0.456 246 R N 0.076 120.586 120.500 0.016 0.000 2.075 246 R HA 0.001 4.337 4.340 -0.008 0.000 0.232 246 R C 2.596 178.929 176.300 0.055 0.000 1.126 246 R CA 0.537 56.633 56.100 -0.007 0.000 0.963 246 R CB -0.291 29.952 30.300 -0.094 0.000 0.858 246 R HN 0.219 nan 8.270 nan 0.000 0.435 247 L N 0.561 121.825 121.223 0.068 0.000 2.017 247 L HA -0.204 4.132 4.340 -0.008 0.000 0.208 247 L C 1.879 179.008 176.870 0.431 0.000 1.073 247 L CA 1.172 56.142 54.840 0.216 0.000 0.745 247 L CB -0.496 41.668 42.059 0.175 0.000 0.894 247 L HN 0.159 nan 8.230 nan 0.000 0.432 248 D N -0.181 120.472 120.400 0.421 0.000 2.117 248 D HA -0.216 4.419 4.640 -0.008 0.000 0.197 248 D C 2.058 178.515 176.300 0.262 0.000 0.987 248 D CA 1.250 55.506 54.000 0.427 0.000 0.829 248 D CB 0.027 41.029 40.800 0.337 0.000 0.961 248 D HN 0.243 nan 8.370 nan 0.000 0.460 249 E N 0.108 120.415 120.200 0.178 0.000 2.077 249 E HA -0.214 4.131 4.350 -0.008 0.000 0.193 249 E C 1.983 178.635 176.600 0.086 0.000 0.989 249 E CA 1.396 57.858 56.400 0.103 0.000 0.800 249 E CB -0.325 29.415 29.700 0.065 0.000 0.746 249 E HN 0.425 nan 8.360 nan 0.000 0.452 250 H N -0.669 118.423 119.070 0.037 0.000 2.319 250 H HA -0.021 4.531 4.556 -0.007 0.000 0.299 250 H C 1.783 177.100 175.328 -0.017 0.000 1.092 250 H CA 2.271 58.322 56.048 0.004 0.000 1.302 250 H CB -0.275 29.489 29.762 0.004 0.000 1.373 250 H HN 0.252 nan 8.280 nan 0.000 0.497 251 A N 0.716 123.597 122.820 0.102 0.000 1.969 251 A HA -0.132 4.183 4.320 -0.008 0.000 0.218 251 A C 2.393 179.931 177.584 -0.076 0.000 1.169 251 A CA 1.310 53.303 52.037 -0.073 0.000 0.635 251 A CB -0.596 18.246 19.000 -0.263 0.000 0.810 251 A HN 0.470 nan 8.150 nan 0.000 0.445 252 R N -0.220 120.275 120.500 -0.009 0.000 2.091 252 R HA -0.221 4.115 4.340 -0.008 0.000 0.238 252 R C 2.296 178.533 176.300 -0.104 0.000 1.136 252 R CA 2.083 58.162 56.100 -0.035 0.000 0.959 252 R CB -0.308 29.995 30.300 0.006 0.000 0.856 252 R HN 0.725 nan 8.270 nan 0.000 0.437 253 Q N -0.156 119.565 119.800 -0.132 0.000 2.050 253 Q HA -0.114 4.222 4.340 -0.008 0.000 0.202 253 Q C 1.579 177.469 176.000 -0.183 0.000 0.980 253 Q CA 1.526 57.230 55.803 -0.165 0.000 0.840 253 Q CB -0.089 28.527 28.738 -0.204 0.000 0.898 253 Q HN 0.321 nan 8.270 nan 0.000 0.424 254 N N -0.458 118.119 118.700 -0.205 0.000 2.461 254 N HA 0.096 4.831 4.740 -0.008 0.000 0.188 254 N C -0.610 174.820 175.510 -0.133 0.000 1.134 254 N CA 0.600 53.548 53.050 -0.169 0.000 0.878 254 N CB 0.898 39.275 38.487 -0.185 0.000 0.972 254 N HN 0.134 nan 8.380 nan 0.000 0.456 255 A N 0.400 123.132 122.820 -0.146 0.000 3.158 255 A HA 0.395 4.710 4.320 -0.008 0.000 0.302 255 A C -2.273 175.187 177.584 -0.206 0.000 1.162 255 A CA -0.791 51.165 52.037 -0.134 0.000 0.824 255 A CB 0.960 19.912 19.000 -0.081 0.000 1.322 255 A HN -0.155 nan 8.150 nan 0.000 0.510 256 P HA 0.034 nan 4.420 nan 0.000 0.245 256 P C 0.412 177.397 177.300 -0.526 0.000 1.212 256 P CA 0.937 63.765 63.100 -0.454 0.000 0.774 256 P CB -0.062 31.341 31.700 -0.494 0.000 0.999 257 H N -2.484 116.580 119.070 -0.011 0.000 3.058 257 H HA 0.452 5.003 4.556 -0.008 0.000 0.266 257 H C 1.027 176.351 175.328 -0.006 0.000 1.135 257 H CA 0.079 56.123 56.048 -0.007 0.000 1.174 257 H CB 0.783 30.541 29.762 -0.008 0.000 1.581 257 H HN 0.074 nan 8.280 nan 0.000 0.553 258 G N -0.404 108.411 108.800 0.025 0.000 3.211 258 G HA2 0.502 4.457 3.960 -0.008 0.000 0.262 258 G HA3 0.502 4.457 3.960 -0.008 0.000 0.262 258 G C 0.276 175.178 174.900 0.004 0.000 1.352 258 G CA -0.188 44.923 45.100 0.019 0.000 1.004 258 G HN 0.249 nan 8.290 nan 0.000 0.559 259 G N -1.581 107.227 108.800 0.014 0.000 3.365 259 G HA2 0.419 4.374 3.960 -0.008 0.000 0.185 259 G HA3 0.419 4.374 3.960 -0.008 0.000 0.185 259 G C -0.814 174.123 174.900 0.062 0.000 1.565 259 G CA -0.455 44.669 45.100 0.040 0.000 0.984 259 G HN 0.488 nan 8.290 nan 0.000 0.604 260 Y N 0.636 120.915 120.300 -0.034 0.000 2.301 260 Y HA 0.505 5.050 4.550 -0.009 0.000 0.328 260 Y C 0.513 176.403 175.900 -0.017 0.000 1.242 260 Y CA 0.519 58.603 58.100 -0.027 0.000 1.323 260 Y CB 1.297 39.709 38.460 -0.081 0.000 1.266 260 Y HN 0.691 nan 8.280 nan 0.000 0.527 261 G N 3.239 111.592 108.800 -0.745 0.000 2.489 261 G HA2 0.442 4.397 3.960 -0.008 0.000 0.291 261 G HA3 0.442 4.397 3.960 -0.008 0.000 0.291 261 G C -2.060 172.567 174.900 -0.455 0.000 1.487 261 G CA -1.012 43.847 45.100 -0.402 0.000 0.795 261 G HN 0.525 nan 8.290 nan 0.000 0.513 262 E N -0.168 119.931 120.200 -0.170 0.000 2.248 262 E HA 0.536 4.882 4.350 -0.008 0.000 0.267 262 E C -0.712 175.874 176.600 -0.024 0.000 0.877 262 E CA -0.681 55.693 56.400 -0.043 0.000 0.759 262 E CB 2.260 32.038 29.700 0.131 0.000 1.182 262 E HN 0.325 nan 8.360 nan 0.000 0.418 263 T N 2.492 117.002 114.554 -0.073 0.000 2.794 263 T HA 0.326 4.671 4.350 -0.008 0.000 0.296 263 T C -0.088 174.399 174.700 -0.356 0.000 0.949 263 T CA -0.303 61.628 62.100 -0.282 0.000 1.101 263 T CB 0.432 69.080 68.868 -0.366 0.000 0.905 263 T HN 0.559 nan 8.240 nan 0.000 0.516 264 T N 0.440 114.738 114.554 -0.425 0.000 2.906 264 T HA 0.695 5.040 4.350 -0.008 0.000 0.295 264 T C -1.330 173.109 174.700 -0.434 0.000 1.075 264 T CA -1.035 60.880 62.100 -0.308 0.000 1.005 264 T CB 1.655 70.474 68.868 -0.082 0.000 1.136 264 T HN 0.581 nan 8.240 nan 0.000 0.498 265 W N 1.644 122.944 121.300 -0.001 0.000 2.785 265 W HA 0.407 5.059 4.660 -0.012 0.000 0.333 265 W C -2.688 173.815 176.519 -0.026 0.000 1.062 265 W CA -2.484 54.858 57.345 -0.006 0.000 1.233 265 W CB 2.045 31.498 29.460 -0.012 0.000 1.413 265 W HN 0.519 nan 8.180 nan 0.000 0.489 266 P HA 0.161 nan 4.420 nan 0.000 0.275 266 P C -0.479 176.889 177.300 0.113 0.000 1.228 266 P CA -0.011 63.159 63.100 0.118 0.000 0.786 266 P CB 1.794 33.550 31.700 0.094 0.000 0.927 267 V N 3.662 123.618 119.914 0.071 0.000 2.427 267 V HA 0.389 4.505 4.120 -0.008 0.000 0.286 267 V C 0.761 176.921 176.094 0.108 0.000 1.034 267 V CA -0.453 61.889 62.300 0.069 0.000 0.893 267 V CB 1.378 33.206 31.823 0.010 0.000 0.982 267 V HN 0.513 nan 8.190 nan 0.000 0.452 268 V N 2.884 122.865 119.914 0.111 0.000 3.102 268 V HA 0.729 4.845 4.120 -0.008 0.000 0.312 268 V C -0.347 175.771 176.094 0.041 0.000 1.135 268 V CA -1.311 61.039 62.300 0.082 0.000 1.022 268 V CB 2.235 34.091 31.823 0.054 0.000 1.056 268 V HN 0.694 nan 8.190 nan 0.000 0.436 269 R N 1.658 122.134 120.500 -0.041 0.000 2.491 269 R HA 0.432 4.767 4.340 -0.008 0.000 0.283 269 R C 0.363 176.600 176.300 -0.105 0.000 1.072 269 R CA 0.037 56.032 56.100 -0.174 0.000 1.048 269 R CB 0.873 31.058 30.300 -0.191 0.000 0.983 269 R HN 0.925 nan 8.270 nan 0.000 0.450 270 S N 1.788 117.409 115.700 -0.133 0.000 2.579 270 S HA 0.010 4.475 4.470 -0.008 0.000 0.275 270 S C -0.098 174.463 174.600 -0.064 0.000 1.345 270 S CA -0.457 57.698 58.200 -0.076 0.000 1.031 270 S CB 0.415 63.570 63.200 -0.075 0.000 0.892 270 S HN 0.338 nan 8.310 nan 0.000 0.529 271 D N 2.100 122.478 120.400 -0.037 0.000 2.443 271 D HA 0.085 4.720 4.640 -0.008 0.000 0.239 271 D C 0.244 176.524 176.300 -0.033 0.000 1.136 271 D CA 0.513 54.496 54.000 -0.029 0.000 0.879 271 D CB 0.166 40.956 40.800 -0.016 0.000 1.195 271 D HN 0.470 nan 8.370 nan 0.000 0.443 272 D N -0.155 120.228 120.400 -0.029 0.000 2.907 272 D HA -0.154 4.482 4.640 -0.008 0.000 0.226 272 D C -0.134 176.143 176.300 -0.037 0.000 1.141 272 D CA 1.030 55.014 54.000 -0.027 0.000 0.779 272 D CB -1.400 39.388 40.800 -0.020 0.000 1.095 272 D HN 0.417 nan 8.370 nan 0.000 0.430 273 S N 0.000 115.667 115.700 -0.054 0.000 2.498 273 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 273 S CA 0.000 58.154 58.200 -0.076 0.000 1.107 273 S CB 0.000 63.124 63.200 -0.127 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517