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 2qrn_1_D DATA FIRST_RESID 20 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLCEDWE VVPEPVARWC NVQSXXXXXX DATA SEQUENCE XXXXXXXNGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNGKLKDA DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESECMNE TEWTIYQDWH DWMNNQFGQS DATA SEQUENCE LELDGIIYLQ ATPETCLHRI YLRGRNEEQG IPLEYLEKLH YKHESWLLHR DATA SEQUENCE TLKTNFDYLQ EVPILTLDVN EDFKDKYESL VEKVKEFLST L 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.288 176.300 -0.020 0.000 0.893 20 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 20 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 21 I N 2.574 123.129 120.570 -0.024 0.000 2.499 21 I HA 0.250 4.424 4.170 0.007 0.000 0.296 21 I C 0.314 176.378 176.117 -0.088 0.000 0.992 21 I CA -0.409 60.865 61.300 -0.044 0.000 1.297 21 I CB 1.112 39.090 38.000 -0.035 0.000 1.410 21 I HN -0.321 nan 8.210 nan 0.000 0.507 22 K N 5.163 125.487 120.400 -0.126 0.000 2.297 22 K HA 0.274 4.598 4.320 0.007 0.000 0.286 22 K C -0.724 175.696 176.600 -0.300 0.000 1.053 22 K CA -0.377 55.799 56.287 -0.185 0.000 0.940 22 K CB 0.716 33.101 32.500 -0.192 0.000 1.019 22 K HN 0.404 nan 8.250 nan 0.000 0.475 23 K N 3.698 123.916 120.400 -0.303 0.000 2.293 23 K HA 0.359 4.683 4.320 0.007 0.000 0.267 23 K C -0.568 175.752 176.600 -0.466 0.000 1.010 23 K CA -0.493 55.498 56.287 -0.492 0.000 0.875 23 K CB 0.974 33.242 32.500 -0.387 0.000 1.106 23 K HN 0.280 nan 8.250 nan 0.000 0.450 24 I N 1.693 121.882 120.570 -0.635 0.000 2.404 24 I HA 0.233 4.408 4.170 0.007 0.000 0.293 24 I C 0.092 176.056 176.117 -0.255 0.000 0.992 24 I CA -0.487 60.571 61.300 -0.403 0.000 1.149 24 I CB 1.655 39.324 38.000 -0.552 0.000 1.315 24 I HN 0.498 nan 8.210 nan 0.000 0.446 25 S N 6.646 122.354 115.700 0.013 0.000 2.489 25 S HA 0.659 5.133 4.470 0.007 0.000 0.291 25 S C -0.425 174.315 174.600 0.234 0.000 1.151 25 S CA -0.560 57.757 58.200 0.195 0.000 1.082 25 S CB 0.673 64.048 63.200 0.291 0.000 1.019 25 S HN 0.410 nan 8.310 nan 0.000 0.492 26 I N 4.736 125.485 120.570 0.298 0.000 2.347 26 I HA 0.308 4.483 4.170 0.007 0.000 0.283 26 I C -0.060 176.242 176.117 0.309 0.000 1.058 26 I CA -0.513 60.970 61.300 0.304 0.000 1.202 26 I CB 0.788 38.993 38.000 0.342 0.000 1.386 26 I HN 0.515 nan 8.210 nan 0.000 0.475 27 E N 4.425 124.807 120.200 0.302 0.000 2.313 27 E HA 0.723 5.077 4.350 0.007 0.000 0.272 27 E C 0.203 177.079 176.600 0.460 0.000 1.038 27 E CA -0.227 56.400 56.400 0.380 0.000 0.863 27 E CB 2.287 32.153 29.700 0.277 0.000 1.060 27 E HN 0.754 nan 8.360 nan 0.000 0.402 28 G N 1.637 110.748 108.800 0.519 0.000 2.506 28 G HA2 0.108 4.072 3.960 0.007 0.000 0.292 28 G HA3 0.108 4.072 3.960 0.007 0.000 0.292 28 G C -0.554 174.445 174.900 0.166 0.000 1.425 28 G CA -0.703 44.616 45.100 0.365 0.000 0.788 28 G HN 0.342 nan 8.290 nan 0.000 0.490 29 N N -0.996 117.675 118.700 -0.049 0.000 2.374 29 N HA 0.368 5.112 4.740 0.007 0.000 0.284 29 N C 0.395 175.997 175.510 0.154 0.000 1.280 29 N CA -0.618 52.373 53.050 -0.099 0.000 0.963 29 N CB 0.471 38.900 38.487 -0.096 0.000 1.141 29 N HN 0.395 nan 8.380 nan 0.000 0.565 30 I N 1.251 121.937 120.570 0.194 0.000 2.471 30 I HA 0.089 4.263 4.170 0.007 0.000 0.286 30 I C 1.065 177.267 176.117 0.141 0.000 1.079 30 I CA 0.191 61.630 61.300 0.232 0.000 1.398 30 I CB 0.454 38.621 38.000 0.278 0.000 1.403 30 I HN 0.678 nan 8.210 nan 0.000 0.530 31 A N 4.672 127.564 122.820 0.119 0.000 2.887 31 A HA -0.250 4.074 4.320 0.007 0.000 0.257 31 A C 1.681 179.288 177.584 0.037 0.000 1.372 31 A CA 0.932 53.006 52.037 0.062 0.000 0.879 31 A CB -1.854 17.177 19.000 0.052 0.000 1.082 31 A HN 0.981 nan 8.150 nan 0.000 0.703 32 A N -0.994 121.861 122.820 0.060 0.000 1.898 32 A HA 0.437 4.762 4.320 0.007 0.000 0.216 32 A C 2.487 180.073 177.584 0.003 0.000 1.181 32 A CA 2.114 54.180 52.037 0.049 0.000 0.620 32 A CB -0.409 18.637 19.000 0.077 0.000 0.819 32 A HN 2.738 nan 8.150 nan 0.000 0.442 33 G N -1.447 107.350 108.800 -0.004 0.000 2.245 33 G HA2 -0.045 3.919 3.960 0.007 0.000 0.116 33 G HA3 -0.045 3.919 3.960 0.007 0.000 0.116 33 G C 0.371 175.295 174.900 0.042 0.000 1.054 33 G CA 0.417 45.455 45.100 -0.104 0.000 0.728 33 G HN 0.319 nan 8.290 nan 0.000 0.483 34 K N 0.940 121.412 120.400 0.120 0.000 1.973 34 K HA 0.093 4.417 4.320 0.007 0.000 0.210 34 K C 2.656 179.349 176.600 0.155 0.000 1.045 34 K CA 1.849 58.262 56.287 0.209 0.000 0.937 34 K CB -0.648 31.974 32.500 0.204 0.000 0.721 34 K HN 0.276 nan 8.250 nan 0.000 0.438 35 S N 0.620 116.365 115.700 0.075 0.000 2.380 35 S HA -0.256 4.218 4.470 0.007 0.000 0.229 35 S C 2.119 176.715 174.600 -0.007 0.000 1.050 35 S CA 2.203 60.416 58.200 0.021 0.000 1.100 35 S CB -0.978 62.219 63.200 -0.005 0.000 0.984 35 S HN 0.399 nan 8.310 nan 0.000 0.434 36 T N 1.611 116.142 114.554 -0.039 0.000 2.635 36 T HA -0.137 4.217 4.350 0.007 0.000 0.267 36 T C 1.448 176.156 174.700 0.013 0.000 1.040 36 T CA 1.672 63.720 62.100 -0.085 0.000 1.156 36 T CB -0.511 68.207 68.868 -0.250 0.000 0.863 36 T HN 0.404 nan 8.240 nan 0.000 0.430 37 F N 1.011 120.948 119.950 -0.022 0.000 2.186 37 F HA -0.011 4.519 4.527 0.005 0.000 0.299 37 F C 2.315 178.107 175.800 -0.013 0.000 1.090 37 F CA 0.482 58.566 58.000 0.140 0.000 1.307 37 F CB -0.676 38.516 39.000 0.319 0.000 1.019 37 F HN -0.051 nan 8.300 nan 0.000 0.489 38 V N 0.866 120.694 119.914 -0.144 0.000 2.453 38 V HA -0.239 3.885 4.120 0.007 0.000 0.247 38 V C 2.169 178.066 176.094 -0.329 0.000 1.048 38 V CA 2.152 64.231 62.300 -0.369 0.000 1.049 38 V CB -0.606 31.104 31.823 -0.189 0.000 0.672 38 V HN 0.364 nan 8.190 nan 0.000 0.457 39 N N 0.280 118.864 118.700 -0.192 0.000 2.272 39 N HA -0.122 4.622 4.740 0.007 0.000 0.185 39 N C 1.668 177.061 175.510 -0.195 0.000 1.014 39 N CA 1.921 54.877 53.050 -0.156 0.000 0.870 39 N CB -0.262 38.157 38.487 -0.112 0.000 0.975 39 N HN 0.511 nan 8.380 nan 0.000 0.433 40 I N 0.635 121.038 120.570 -0.277 0.000 2.353 40 I HA -0.181 3.993 4.170 0.007 0.000 0.248 40 I C 1.947 177.915 176.117 -0.249 0.000 1.119 40 I CA 0.711 61.807 61.300 -0.340 0.000 1.417 40 I CB -0.075 37.622 38.000 -0.506 0.000 1.078 40 I HN 0.046 nan 8.210 nan 0.000 0.421 41 L N 0.371 121.400 121.223 -0.323 0.000 2.162 41 L HA -0.115 4.229 4.340 0.007 0.000 0.205 41 L C 2.566 179.444 176.870 0.013 0.000 1.086 41 L CA 0.854 55.596 54.840 -0.162 0.000 0.778 41 L CB -0.643 41.128 42.059 -0.479 0.000 0.928 41 L HN 0.166 nan 8.230 nan 0.000 0.446 42 K N 1.458 121.792 120.400 -0.109 0.000 2.059 42 K HA -0.231 4.093 4.320 0.007 0.000 0.212 42 K C 1.089 177.711 176.600 0.037 0.000 1.050 42 K CA 1.753 58.043 56.287 0.004 0.000 0.927 42 K CB -0.054 32.420 32.500 -0.043 0.000 0.714 42 K HN 0.447 nan 8.250 nan 0.000 0.447 43 Q N 0.803 120.590 119.800 -0.021 0.000 3.150 43 Q HA 0.190 4.534 4.340 0.007 0.000 0.297 43 Q C 0.206 176.182 176.000 -0.041 0.000 1.382 43 Q CA -0.052 55.735 55.803 -0.028 0.000 1.059 43 Q CB 0.530 29.247 28.738 -0.035 0.000 1.559 43 Q HN 0.329 nan 8.270 nan 0.000 0.548 44 L N 0.404 121.580 121.223 -0.077 0.000 3.914 44 L HA 0.345 4.689 4.340 0.007 0.000 0.382 44 L C -1.469 175.172 176.870 -0.382 0.000 1.274 44 L CA -0.275 54.462 54.840 -0.172 0.000 1.211 44 L CB 1.190 43.170 42.059 -0.132 0.000 1.447 44 L HN 0.738 nan 8.230 nan 0.000 0.610 45 C N -0.715 118.411 119.300 -0.290 0.000 2.979 45 C HA 0.144 4.608 4.460 0.007 0.000 0.390 45 C C 0.571 175.483 174.990 -0.130 0.000 1.062 45 C CA -0.368 58.431 59.018 -0.365 0.000 1.057 45 C CB 1.351 28.527 27.740 -0.941 0.000 1.443 45 C HN 0.485 nan 8.230 nan 0.000 0.578 46 E N 0.919 121.066 120.200 -0.088 0.000 2.489 46 E HA 0.108 4.462 4.350 0.007 0.000 0.193 46 E C 0.233 176.866 176.600 0.055 0.000 1.057 46 E CA 0.587 56.985 56.400 -0.003 0.000 0.866 46 E CB 0.135 29.827 29.700 -0.013 0.000 0.916 46 E HN 0.616 nan 8.360 nan 0.000 0.500 47 D N -0.979 119.458 120.400 0.063 0.000 2.463 47 D HA 0.068 4.713 4.640 0.007 0.000 0.224 47 D C -0.948 175.647 176.300 0.492 0.000 1.174 47 D CA -0.022 54.089 54.000 0.185 0.000 0.829 47 D CB 0.154 41.034 40.800 0.132 0.000 0.993 47 D HN 0.094 nan 8.370 nan 0.000 0.497 48 W N 1.378 122.726 121.300 0.080 0.000 2.453 48 W HA 0.456 5.119 4.660 0.005 0.000 0.310 48 W C 0.212 176.810 176.519 0.131 0.000 1.000 48 W CA -1.219 56.220 57.345 0.155 0.000 1.367 48 W CB 0.560 30.127 29.460 0.177 0.000 1.269 48 W HN -0.252 nan 8.180 nan 0.000 0.418 49 E N 0.750 121.137 120.200 0.311 0.000 2.243 49 E HA 0.797 5.151 4.350 0.007 0.000 0.260 49 E C -1.136 175.600 176.600 0.227 0.000 0.985 49 E CA -0.636 55.889 56.400 0.208 0.000 0.858 49 E CB 2.143 31.934 29.700 0.151 0.000 1.210 49 E HN 0.056 nan 8.360 nan 0.000 0.411 50 V N 1.142 121.154 119.914 0.164 0.000 2.962 50 V HA 0.461 4.585 4.120 0.007 0.000 0.313 50 V C -1.063 175.125 176.094 0.158 0.000 1.099 50 V CA -0.860 61.544 62.300 0.173 0.000 0.971 50 V CB 2.154 34.032 31.823 0.093 0.000 1.028 50 V HN 0.472 nan 8.190 nan 0.000 0.430 51 V N 4.078 124.117 119.914 0.207 0.000 2.380 51 V HA 0.340 4.464 4.120 0.007 0.000 0.268 51 V C -2.562 173.583 176.094 0.085 0.000 1.008 51 V CA -1.504 60.882 62.300 0.144 0.000 0.823 51 V CB 1.188 33.131 31.823 0.200 0.000 1.053 51 V HN 0.735 nan 8.190 nan 0.000 0.446 52 P HA 0.181 nan 4.420 nan 0.000 0.272 52 P C 0.085 177.319 177.300 -0.110 0.000 1.223 52 P CA -0.211 62.872 63.100 -0.029 0.000 0.784 52 P CB 0.713 32.380 31.700 -0.054 0.000 0.923 53 E N 3.162 123.278 120.200 -0.140 0.000 2.415 53 E HA 0.008 4.363 4.350 0.007 0.000 0.263 53 E C -1.499 174.792 176.600 -0.514 0.000 0.995 53 E CA -1.189 55.039 56.400 -0.286 0.000 0.915 53 E CB 0.118 29.658 29.700 -0.266 0.000 0.951 53 E HN 0.362 nan 8.360 nan 0.000 0.449 54 P HA -0.035 nan 4.420 nan 0.000 0.249 54 P C 0.815 177.383 177.300 -1.221 0.000 1.686 54 P CA 0.236 62.906 63.100 -0.716 0.000 0.873 54 P CB -0.052 31.338 31.700 -0.517 0.000 1.828 55 V N 0.995 120.241 119.914 -1.115 0.000 2.828 55 V HA -0.258 3.866 4.120 0.007 0.000 0.260 55 V C 2.145 178.026 176.094 -0.354 0.000 1.101 55 V CA 2.226 64.016 62.300 -0.849 0.000 1.123 55 V CB -0.817 30.805 31.823 -0.335 0.000 0.704 55 V HN 0.282 nan 8.190 nan 0.000 0.493 56 A N 0.259 122.886 122.820 -0.322 0.000 1.835 56 A HA -0.203 4.121 4.320 0.007 0.000 0.215 56 A C 2.371 179.915 177.584 -0.068 0.000 1.199 56 A CA 1.841 53.793 52.037 -0.142 0.000 0.615 56 A CB -0.710 18.211 19.000 -0.132 0.000 0.838 56 A HN 0.513 nan 8.150 nan 0.000 0.444 57 R N -1.516 118.919 120.500 -0.109 0.000 2.293 57 R HA -0.144 4.200 4.340 0.007 0.000 0.219 57 R C 1.562 178.046 176.300 0.306 0.000 1.091 57 R CA 0.963 57.101 56.100 0.063 0.000 1.004 57 R CB -0.173 30.154 30.300 0.044 0.000 0.865 57 R HN 0.771 nan 8.270 nan 0.000 0.469 58 W N -1.248 120.108 121.300 0.093 0.000 2.518 58 W HA -0.014 4.650 4.660 0.006 0.000 0.273 58 W C 1.734 178.346 176.519 0.154 0.000 1.247 58 W CA -0.296 57.151 57.345 0.170 0.000 1.288 58 W CB -0.747 28.818 29.460 0.174 0.000 1.107 58 W HN 0.048 nan 8.180 nan 0.000 0.586 59 C N -0.355 119.126 119.300 0.301 0.000 2.696 59 C HA 0.133 4.597 4.460 0.007 0.000 0.264 59 C C 0.524 175.582 174.990 0.113 0.000 1.288 59 C CA 0.220 59.346 59.018 0.181 0.000 1.717 59 C CB -1.480 26.337 27.740 0.129 0.000 1.893 59 C HN 0.161 nan 8.230 nan 0.000 0.577 60 N N 0.001 118.775 118.700 0.123 0.000 2.629 60 N HA 0.241 4.986 4.740 0.007 0.000 0.277 60 N C -1.330 174.239 175.510 0.098 0.000 1.188 60 N CA -0.039 53.057 53.050 0.076 0.000 0.835 60 N CB 1.011 39.527 38.487 0.048 0.000 1.420 60 N HN -0.099 nan 8.380 nan 0.000 0.542 61 V N 3.863 123.820 119.914 0.071 0.000 2.470 61 V HA 0.315 4.439 4.120 0.007 0.000 0.276 61 V C 0.358 176.473 176.094 0.035 0.000 1.040 61 V CA 0.169 62.505 62.300 0.060 0.000 1.008 61 V CB 0.899 32.677 31.823 -0.074 0.000 0.990 61 V HN 0.623 nan 8.190 nan 0.000 0.477 62 Q N 2.715 122.558 119.800 0.073 0.000 3.317 62 Q HA 0.635 4.980 4.340 0.007 0.000 0.322 62 Q C -0.606 175.430 176.000 0.060 0.000 0.945 62 Q CA -0.623 55.210 55.803 0.050 0.000 0.793 62 Q CB 1.762 30.528 28.738 0.047 0.000 2.225 62 Q HN 0.684 nan 8.270 nan 0.000 0.392 78 G N -0.913 107.886 108.800 -0.001 0.000 2.642 78 G HA2 0.698 4.662 3.960 0.007 0.000 0.293 78 G HA3 0.698 4.662 3.960 0.007 0.000 0.293 78 G C -0.179 174.711 174.900 -0.018 0.000 1.341 78 G CA -0.307 44.789 45.100 -0.008 0.000 0.916 78 G HN 0.286 nan 8.290 nan 0.000 0.474 79 G N -0.322 108.453 108.800 -0.042 0.000 2.491 79 G HA2 0.317 4.281 3.960 0.007 0.000 0.242 79 G HA3 0.317 4.281 3.960 0.007 0.000 0.242 79 G C -0.004 174.864 174.900 -0.053 0.000 1.266 79 G CA -0.390 44.668 45.100 -0.069 0.000 0.844 79 G HN 0.475 nan 8.290 nan 0.000 0.571 80 N N 1.912 120.575 118.700 -0.062 0.000 2.767 80 N HA 0.049 4.793 4.740 0.007 0.000 0.238 80 N C 1.277 176.750 175.510 -0.060 0.000 1.083 80 N CA -0.422 52.618 53.050 -0.017 0.000 0.964 80 N CB 1.289 39.776 38.487 -0.001 0.000 1.252 80 N HN 0.173 nan 8.380 nan 0.000 0.512 81 V N 4.394 124.296 119.914 -0.020 0.000 2.594 81 V HA -0.177 3.948 4.120 0.007 0.000 0.253 81 V C 2.018 178.157 176.094 0.075 0.000 1.069 81 V CA 1.317 63.598 62.300 -0.030 0.000 1.082 81 V CB -0.325 31.519 31.823 0.035 0.000 0.680 81 V HN 0.593 nan 8.190 nan 0.000 0.469 82 L N 0.247 121.568 121.223 0.163 0.000 1.994 82 L HA -0.199 4.145 4.340 0.007 0.000 0.208 82 L C 2.451 179.208 176.870 -0.188 0.000 1.071 82 L CA 2.713 57.533 54.840 -0.035 0.000 0.745 82 L CB -0.988 41.188 42.059 0.194 0.000 0.892 82 L HN 0.463 nan 8.230 nan 0.000 0.431 83 Q N -1.041 118.744 119.800 -0.025 0.000 2.124 83 Q HA -0.239 4.105 4.340 0.007 0.000 0.202 83 Q C 2.186 178.145 176.000 -0.069 0.000 0.977 83 Q CA 2.241 58.053 55.803 0.014 0.000 0.850 83 Q CB -0.137 28.609 28.738 0.013 0.000 0.901 83 Q HN 0.608 nan 8.270 nan 0.000 0.429 84 M N -0.227 119.253 119.600 -0.199 0.000 2.108 84 M HA -0.232 4.252 4.480 0.007 0.000 0.261 84 M C 2.396 178.609 176.300 -0.145 0.000 1.066 84 M CA 1.616 56.707 55.300 -0.348 0.000 1.107 84 M CB -0.375 31.707 32.600 -0.863 0.000 1.356 84 M HN 0.390 nan 8.290 nan 0.000 0.406 85 M N -0.428 119.061 119.600 -0.184 0.000 2.159 85 M HA -0.231 4.254 4.480 0.007 0.000 0.263 85 M C 1.895 178.094 176.300 -0.168 0.000 1.063 85 M CA 1.899 57.093 55.300 -0.178 0.000 1.110 85 M CB -0.179 32.063 32.600 -0.597 0.000 1.374 85 M HN 0.216 nan 8.290 nan 0.000 0.411 86 Y N 0.444 120.657 120.300 -0.144 0.000 2.220 86 Y HA -0.181 4.373 4.550 0.007 0.000 0.291 86 Y C 2.332 178.187 175.900 -0.076 0.000 1.129 86 Y CA 1.243 59.262 58.100 -0.136 0.000 1.161 86 Y CB -0.049 38.329 38.460 -0.138 0.000 0.997 86 Y HN 0.335 nan 8.280 nan 0.000 0.522 87 E N 0.305 120.578 120.200 0.121 0.000 2.072 87 E HA -0.176 4.179 4.350 0.007 0.000 0.191 87 E C 0.865 177.526 176.600 0.101 0.000 0.985 87 E CA 0.994 57.444 56.400 0.083 0.000 0.801 87 E CB 0.132 29.865 29.700 0.056 0.000 0.750 87 E HN 0.077 nan 8.360 nan 0.000 0.452 88 K N 0.251 120.749 120.400 0.162 0.000 2.992 88 K HA 0.124 4.448 4.320 0.007 0.000 0.178 88 K C -2.263 174.451 176.600 0.189 0.000 1.122 88 K CA -1.374 55.021 56.287 0.180 0.000 0.926 88 K CB 1.161 33.804 32.500 0.238 0.000 1.121 88 K HN -0.158 nan 8.250 nan 0.000 0.610 89 P HA -0.254 nan 4.420 nan 0.000 0.216 89 P C 0.826 178.150 177.300 0.039 0.000 1.153 89 P CA 1.391 64.527 63.100 0.059 0.000 0.858 89 P CB 0.214 31.921 31.700 0.011 0.000 0.789 90 E N 0.331 120.539 120.200 0.012 0.000 2.455 90 E HA -0.205 4.150 4.350 0.007 0.000 0.202 90 E C 1.853 178.411 176.600 -0.069 0.000 1.045 90 E CA 1.070 57.461 56.400 -0.016 0.000 0.872 90 E CB -0.447 29.240 29.700 -0.022 0.000 0.792 90 E HN 0.220 nan 8.360 nan 0.000 0.542 91 R N -0.293 120.137 120.500 -0.116 0.000 2.243 91 R HA 0.115 4.460 4.340 0.007 0.000 0.193 91 R C 0.794 176.790 176.300 -0.507 0.000 0.933 91 R CA 0.774 56.648 56.100 -0.377 0.000 1.105 91 R CB -0.457 29.505 30.300 -0.563 0.000 1.169 91 R HN 0.175 nan 8.270 nan 0.000 0.599 92 W N 0.301 121.618 121.300 0.030 0.000 3.008 92 W HA 0.431 5.095 4.660 0.007 0.000 0.355 92 W C 1.481 178.030 176.519 0.050 0.000 1.095 92 W CA -0.179 57.190 57.345 0.040 0.000 1.738 92 W CB 0.528 29.991 29.460 0.005 0.000 1.091 92 W HN -0.063 nan 8.180 nan 0.000 0.574 93 S N 0.941 116.752 115.700 0.185 0.000 2.383 93 S HA -0.233 4.241 4.470 0.007 0.000 0.229 93 S C 1.542 176.240 174.600 0.164 0.000 1.030 93 S CA 1.495 59.775 58.200 0.134 0.000 1.002 93 S CB -0.511 62.743 63.200 0.090 0.000 0.829 93 S HN 0.352 nan 8.310 nan 0.000 0.467 94 F N 2.514 122.493 119.950 0.048 0.000 2.053 94 F HA -0.121 4.410 4.527 0.007 0.000 0.292 94 F C 2.504 178.328 175.800 0.040 0.000 1.125 94 F CA 1.777 59.791 58.000 0.024 0.000 1.193 94 F CB -1.230 37.773 39.000 0.004 0.000 0.996 94 F HN 0.072 nan 8.300 nan 0.000 0.470 95 T N 1.330 115.930 114.554 0.078 0.000 2.624 95 T HA -0.311 4.043 4.350 0.007 0.000 0.268 95 T C 1.671 176.317 174.700 -0.090 0.000 1.041 95 T CA 2.099 64.199 62.100 -0.001 0.000 1.159 95 T CB -1.011 68.041 68.868 0.306 0.000 0.863 95 T HN 0.388 nan 8.240 nan 0.000 0.434 96 F N 1.921 121.818 119.950 -0.088 0.000 2.014 96 F HA -0.161 4.370 4.527 0.007 0.000 0.295 96 F C 2.686 178.316 175.800 -0.283 0.000 1.145 96 F CA 1.488 59.382 58.000 -0.177 0.000 1.178 96 F CB -0.498 38.390 39.000 -0.187 0.000 0.972 96 F HN -0.059 nan 8.300 nan 0.000 0.476 97 Q N 0.255 120.012 119.800 -0.071 0.000 2.290 97 Q HA -0.205 4.139 4.340 0.007 0.000 0.211 97 Q C 2.111 177.956 176.000 -0.259 0.000 0.991 97 Q CA 2.267 57.957 55.803 -0.189 0.000 0.893 97 Q CB -1.074 27.549 28.738 -0.192 0.000 0.913 97 Q HN 0.524 nan 8.270 nan 0.000 0.428 98 T N -0.298 113.997 114.554 -0.431 0.000 2.735 98 T HA -0.125 4.229 4.350 0.007 0.000 0.256 98 T C 1.530 175.968 174.700 -0.437 0.000 1.042 98 T CA 1.082 62.817 62.100 -0.609 0.000 1.147 98 T CB -0.616 67.697 68.868 -0.925 0.000 0.865 98 T HN 0.275 nan 8.240 nan 0.000 0.421 99 Y N 2.518 122.505 120.300 -0.523 0.000 2.151 99 Y HA -0.147 4.408 4.550 0.007 0.000 0.284 99 Y C 2.562 178.206 175.900 -0.426 0.000 1.166 99 Y CA 0.873 58.731 58.100 -0.403 0.000 1.163 99 Y CB -1.000 37.216 38.460 -0.407 0.000 0.974 99 Y HN 0.193 nan 8.280 nan 0.000 0.511 100 A N -0.951 121.378 122.820 -0.818 0.000 1.883 100 A HA -0.296 4.028 4.320 0.007 0.000 0.217 100 A C 2.566 179.989 177.584 -0.268 0.000 1.186 100 A CA 1.909 53.363 52.037 -0.972 0.000 0.624 100 A CB -1.774 16.306 19.000 -1.534 0.000 0.822 100 A HN 0.685 nan 8.150 nan 0.000 0.444 101 C N -1.148 118.083 119.300 -0.115 0.000 2.440 101 C HA 0.025 4.489 4.460 0.007 0.000 0.278 101 C C 2.524 177.581 174.990 0.112 0.000 1.295 101 C CA 1.031 60.115 59.018 0.110 0.000 1.738 101 C CB -1.484 26.476 27.740 0.368 0.000 1.987 101 C HN 0.634 nan 8.230 nan 0.000 0.492 102 L N 2.208 123.520 121.223 0.147 0.000 1.994 102 L HA -0.085 4.260 4.340 0.007 0.000 0.208 102 L C 2.820 179.648 176.870 -0.070 0.000 1.071 102 L CA 3.124 58.035 54.840 0.119 0.000 0.745 102 L CB -1.113 41.041 42.059 0.159 0.000 0.892 102 L HN 0.513 nan 8.230 nan 0.000 0.431 103 S N -0.507 115.091 115.700 -0.170 0.000 2.387 103 S HA -0.317 4.157 4.470 0.007 0.000 0.230 103 S C 2.245 176.778 174.600 -0.112 0.000 1.035 103 S CA 1.492 59.581 58.200 -0.184 0.000 1.014 103 S CB -0.815 62.264 63.200 -0.202 0.000 0.836 103 S HN 0.618 nan 8.310 nan 0.000 0.466 104 R N 0.947 121.414 120.500 -0.054 0.000 2.062 104 R HA 0.061 4.405 4.340 0.007 0.000 0.231 104 R C 2.410 178.598 176.300 -0.187 0.000 1.136 104 R CA 1.655 57.699 56.100 -0.094 0.000 0.948 104 R CB -0.474 29.806 30.300 -0.034 0.000 0.845 104 R HN 0.531 nan 8.270 nan 0.000 0.430 105 I N 0.476 120.928 120.570 -0.196 0.000 2.151 105 I HA -0.324 3.850 4.170 0.007 0.000 0.243 105 I C 2.664 178.625 176.117 -0.259 0.000 1.080 105 I CA 1.496 62.636 61.300 -0.267 0.000 1.339 105 I CB -0.365 37.434 38.000 -0.334 0.000 1.039 105 I HN 0.239 nan 8.210 nan 0.000 0.409 106 R N 0.502 120.866 120.500 -0.226 0.000 2.103 106 R HA -0.210 4.135 4.340 0.007 0.000 0.242 106 R C 2.394 178.603 176.300 -0.152 0.000 1.142 106 R CA 1.806 57.795 56.100 -0.185 0.000 0.960 106 R CB -0.383 29.833 30.300 -0.140 0.000 0.858 106 R HN 0.444 nan 8.270 nan 0.000 0.439 107 A N 0.530 123.254 122.820 -0.159 0.000 1.872 107 A HA -0.156 4.169 4.320 0.007 0.000 0.214 107 A C 1.995 179.486 177.584 -0.155 0.000 1.187 107 A CA 0.984 52.935 52.037 -0.143 0.000 0.614 107 A CB -0.281 18.628 19.000 -0.153 0.000 0.826 107 A HN 0.321 nan 8.150 nan 0.000 0.442 108 Q N -0.273 119.375 119.800 -0.252 0.000 2.079 108 Q HA -0.071 4.274 4.340 0.007 0.000 0.200 108 Q C 2.112 178.022 176.000 -0.149 0.000 0.974 108 Q CA 1.233 56.830 55.803 -0.344 0.000 0.840 108 Q CB -0.382 27.923 28.738 -0.723 0.000 0.898 108 Q HN 0.623 nan 8.270 nan 0.000 0.430 109 L N 0.454 121.593 121.223 -0.140 0.000 2.079 109 L HA -0.223 4.121 4.340 0.007 0.000 0.210 109 L C 2.470 179.323 176.870 -0.029 0.000 1.081 109 L CA 0.932 55.733 54.840 -0.065 0.000 0.752 109 L CB -0.543 41.462 42.059 -0.092 0.000 0.896 109 L HN 0.236 nan 8.230 nan 0.000 0.433 110 A N -0.772 122.021 122.820 -0.044 0.000 1.825 110 A HA -0.199 4.125 4.320 0.007 0.000 0.214 110 A C 2.369 179.958 177.584 0.009 0.000 1.206 110 A CA 1.890 53.915 52.037 -0.020 0.000 0.609 110 A CB -0.898 18.082 19.000 -0.033 0.000 0.851 110 A HN 0.330 nan 8.150 nan 0.000 0.445 111 S N -0.232 115.479 115.700 0.019 0.000 2.461 111 S HA -0.105 4.369 4.470 0.007 0.000 0.246 111 S C 1.603 176.249 174.600 0.078 0.000 1.007 111 S CA 1.003 59.237 58.200 0.057 0.000 0.976 111 S CB -0.446 62.808 63.200 0.090 0.000 0.763 111 S HN 0.448 nan 8.310 nan 0.000 0.508 112 L N 1.038 122.305 121.223 0.074 0.000 2.291 112 L HA 0.025 4.370 4.340 0.007 0.000 0.214 112 L C 1.134 178.034 176.870 0.050 0.000 1.120 112 L CA 0.936 55.824 54.840 0.080 0.000 0.799 112 L CB -0.132 41.975 42.059 0.081 0.000 0.925 112 L HN 0.300 nan 8.230 nan 0.000 0.446 113 N N -0.294 118.428 118.700 0.036 0.000 2.214 113 N HA 0.084 4.829 4.740 0.007 0.000 0.214 113 N C 0.676 176.202 175.510 0.026 0.000 1.132 113 N CA 0.158 53.224 53.050 0.027 0.000 0.856 113 N CB 0.729 39.228 38.487 0.020 0.000 1.020 113 N HN 0.152 nan 8.380 nan 0.000 0.509 114 G N 1.293 110.112 108.800 0.033 0.000 2.653 114 G HA2 0.006 3.970 3.960 0.007 0.000 0.265 114 G HA3 0.006 3.970 3.960 0.007 0.000 0.265 114 G C 1.126 176.044 174.900 0.031 0.000 1.237 114 G CA -0.283 44.836 45.100 0.031 0.000 0.946 114 G HN 0.188 nan 8.290 nan 0.000 0.522 115 K N -0.820 119.598 120.400 0.030 0.000 2.074 115 K HA -0.190 4.134 4.320 0.007 0.000 0.209 115 K C 2.279 178.899 176.600 0.035 0.000 1.048 115 K CA 1.540 57.844 56.287 0.028 0.000 0.926 115 K CB -0.499 32.017 32.500 0.026 0.000 0.713 115 K HN 0.282 nan 8.250 nan 0.000 0.444 116 L N 2.372 123.622 121.223 0.045 0.000 2.103 116 L HA -0.239 4.105 4.340 0.007 0.000 0.215 116 L C 2.393 179.290 176.870 0.045 0.000 1.080 116 L CA 2.022 56.895 54.840 0.055 0.000 0.764 116 L CB -0.747 41.355 42.059 0.071 0.000 0.890 116 L HN 0.357 nan 8.230 nan 0.000 0.435 117 K N -0.894 119.529 120.400 0.038 0.000 2.189 117 K HA -0.242 4.082 4.320 0.007 0.000 0.207 117 K C 0.554 177.169 176.600 0.024 0.000 1.046 117 K CA 2.034 58.338 56.287 0.029 0.000 0.928 117 K CB -0.201 32.314 32.500 0.025 0.000 0.720 117 K HN 0.474 nan 8.250 nan 0.000 0.458 118 D N -0.244 120.170 120.400 0.024 0.000 2.424 118 D HA 0.180 4.824 4.640 0.007 0.000 0.220 118 D C -0.114 176.198 176.300 0.021 0.000 1.150 118 D CA 0.108 54.120 54.000 0.019 0.000 0.831 118 D CB 0.733 41.542 40.800 0.016 0.000 0.981 118 D HN 0.326 nan 8.370 nan 0.000 0.500 119 A N 0.646 123.484 122.820 0.029 0.000 2.250 119 A HA 0.360 4.684 4.320 0.007 0.000 0.283 119 A C 1.489 179.091 177.584 0.029 0.000 1.206 119 A CA -0.243 51.813 52.037 0.032 0.000 0.840 119 A CB 0.645 19.674 19.000 0.048 0.000 1.220 119 A HN 0.131 nan 8.150 nan 0.000 0.505 120 E N -0.521 119.696 120.200 0.029 0.000 2.038 120 E HA 0.024 4.378 4.350 0.007 0.000 0.190 120 E C 0.715 177.336 176.600 0.035 0.000 0.967 120 E CA 0.857 57.272 56.400 0.025 0.000 0.816 120 E CB -0.087 29.623 29.700 0.017 0.000 0.784 120 E HN 0.441 nan 8.360 nan 0.000 0.456 121 K N 2.579 123.011 120.400 0.054 0.000 2.682 121 K HA 0.280 4.605 4.320 0.007 0.000 0.189 121 K C -2.513 174.172 176.600 0.141 0.000 1.062 121 K CA -2.396 53.939 56.287 0.080 0.000 0.997 121 K CB 1.152 33.702 32.500 0.082 0.000 1.405 121 K HN 0.069 nan 8.250 nan 0.000 0.588 122 P HA 0.127 nan 4.420 nan 0.000 0.278 122 P C -0.767 176.569 177.300 0.060 0.000 1.238 122 P CA -0.389 62.784 63.100 0.123 0.000 0.794 122 P CB 1.728 33.465 31.700 0.063 0.000 0.955 123 V N 3.571 123.509 119.914 0.040 0.000 2.777 123 V HA 0.265 4.390 4.120 0.007 0.000 0.306 123 V C -0.569 175.362 176.094 -0.272 0.000 1.112 123 V CA -0.627 61.509 62.300 -0.272 0.000 0.917 123 V CB 2.029 33.474 31.823 -0.629 0.000 1.018 123 V HN 0.420 nan 8.190 nan 0.000 0.426 124 L N 5.296 126.276 121.223 -0.406 0.000 2.325 124 L HA 0.722 5.066 4.340 0.007 0.000 0.281 124 L C -1.192 175.357 176.870 -0.536 0.000 1.004 124 L CA -0.103 54.571 54.840 -0.276 0.000 0.823 124 L CB 1.177 43.134 42.059 -0.169 0.000 1.236 124 L HN 0.455 nan 8.230 nan 0.000 0.415 125 F N 5.268 125.088 119.950 -0.216 0.000 2.410 125 F HA 0.468 4.999 4.527 0.007 0.000 0.349 125 F C -0.064 175.782 175.800 0.077 0.000 1.117 125 F CA -0.172 57.729 58.000 -0.166 0.000 1.104 125 F CB 0.803 39.742 39.000 -0.102 0.000 1.122 125 F HN 0.257 nan 8.300 nan 0.000 0.483 126 F N 1.542 121.591 119.950 0.165 0.000 2.421 126 F HA 0.268 4.800 4.527 0.009 0.000 0.337 126 F C 0.480 176.373 175.800 0.155 0.000 1.105 126 F CA -1.045 57.029 58.000 0.124 0.000 1.049 126 F CB 1.263 40.316 39.000 0.088 0.000 1.139 126 F HN 0.424 nan 8.300 nan 0.000 0.479 127 E N 5.380 125.764 120.200 0.307 0.000 2.001 127 E HA 0.187 4.541 4.350 0.007 0.000 0.279 127 E C -0.470 176.265 176.600 0.225 0.000 1.045 127 E CA -0.334 56.203 56.400 0.229 0.000 0.833 127 E CB 0.284 30.066 29.700 0.137 0.000 1.077 127 E HN 0.537 nan 8.360 nan 0.000 0.397 128 R N 0.932 121.602 120.500 0.283 0.000 3.337 128 R HA -0.139 4.205 4.340 0.007 0.000 0.490 128 R C -0.960 175.493 176.300 0.255 0.000 0.830 128 R CA 0.897 57.173 56.100 0.293 0.000 1.485 128 R CB -1.332 29.121 30.300 0.256 0.000 2.108 128 R HN 0.779 nan 8.270 nan 0.000 0.519 129 S N -1.153 114.706 115.700 0.264 0.000 2.638 129 S HA 0.537 5.011 4.470 0.007 0.000 0.302 129 S C 1.303 175.910 174.600 0.012 0.000 1.096 129 S CA -0.388 57.890 58.200 0.131 0.000 0.953 129 S CB 2.180 65.525 63.200 0.243 0.000 1.107 129 S HN 0.873 nan 8.310 nan 0.000 0.503 130 V N -0.979 118.800 119.914 -0.225 0.000 2.982 130 V HA -0.109 4.015 4.120 0.007 0.000 0.265 130 V C 1.561 177.660 176.094 0.010 0.000 1.122 130 V CA 1.167 63.387 62.300 -0.133 0.000 1.143 130 V CB -2.012 29.630 31.823 -0.302 0.000 0.726 130 V HN 0.875 nan 8.190 nan 0.000 0.507 131 Y N 2.451 122.830 120.300 0.131 0.000 2.220 131 Y HA -0.125 4.430 4.550 0.008 0.000 0.291 131 Y C 3.040 178.903 175.900 -0.063 0.000 1.129 131 Y CA 1.361 59.450 58.100 -0.018 0.000 1.161 131 Y CB -0.375 37.989 38.460 -0.160 0.000 0.997 131 Y HN 0.440 nan 8.280 nan 0.000 0.522 132 S N -0.509 115.293 115.700 0.170 0.000 2.428 132 S HA -0.148 4.327 4.470 0.007 0.000 0.230 132 S C 1.225 176.035 174.600 0.349 0.000 1.014 132 S CA 1.225 59.535 58.200 0.183 0.000 0.957 132 S CB -0.392 63.053 63.200 0.409 0.000 0.784 132 S HN 0.331 nan 8.310 nan 0.000 0.499 133 D N 1.993 122.587 120.400 0.323 0.000 2.092 133 D HA -0.112 4.532 4.640 0.007 0.000 0.193 133 D C 2.139 178.650 176.300 0.352 0.000 0.994 133 D CA 1.592 55.791 54.000 0.332 0.000 0.828 133 D CB -0.166 40.820 40.800 0.310 0.000 0.963 133 D HN 0.509 nan 8.370 nan 0.000 0.450 134 R N -1.037 119.652 120.500 0.314 0.000 2.066 134 R HA -0.055 4.290 4.340 0.007 0.000 0.224 134 R C 1.773 178.063 176.300 -0.017 0.000 1.122 134 R CA 0.817 57.033 56.100 0.193 0.000 0.974 134 R CB -0.268 29.889 30.300 -0.238 0.000 0.871 134 R HN 0.233 nan 8.270 nan 0.000 0.435 135 Y N -0.072 120.235 120.300 0.011 0.000 2.519 135 Y HA 0.068 4.624 4.550 0.009 0.000 0.287 135 Y C 1.763 177.583 175.900 -0.134 0.000 1.128 135 Y CA 0.174 58.213 58.100 -0.101 0.000 1.282 135 Y CB 0.390 38.620 38.460 -0.383 0.000 1.027 135 Y HN 0.098 nan 8.280 nan 0.000 0.551 136 I N -2.353 118.226 120.570 0.016 0.000 3.341 136 I HA -0.048 4.127 4.170 0.007 0.000 0.243 136 I C 1.614 177.650 176.117 -0.135 0.000 1.094 136 I CA 0.743 61.982 61.300 -0.102 0.000 1.507 136 I CB -1.177 36.713 38.000 -0.184 0.000 1.441 136 I HN 0.028 nan 8.210 nan 0.000 0.465 137 F N 1.722 121.705 119.950 0.054 0.000 2.094 137 F HA 0.031 4.562 4.527 0.006 0.000 0.291 137 F C 2.707 178.515 175.800 0.014 0.000 1.109 137 F CA 1.484 59.520 58.000 0.060 0.000 1.221 137 F CB -1.084 37.989 39.000 0.121 0.000 1.014 137 F HN 0.009 nan 8.300 nan 0.000 0.473 138 A N -0.528 122.404 122.820 0.188 0.000 1.851 138 A HA -0.236 4.088 4.320 0.007 0.000 0.216 138 A C 2.365 179.885 177.584 -0.106 0.000 1.195 138 A CA 2.226 54.258 52.037 -0.008 0.000 0.622 138 A CB -1.458 17.436 19.000 -0.177 0.000 0.831 138 A HN 0.339 nan 8.150 nan 0.000 0.444 139 S N 0.413 116.048 115.700 -0.109 0.000 2.377 139 S HA -0.312 4.162 4.470 0.007 0.000 0.224 139 S C 2.149 176.580 174.600 -0.282 0.000 1.042 139 S CA 2.074 60.053 58.200 -0.368 0.000 1.086 139 S CB -0.773 62.365 63.200 -0.103 0.000 0.995 139 S HN 0.766 nan 8.310 nan 0.000 0.428 140 N N 0.678 119.293 118.700 -0.141 0.000 2.192 140 N HA -0.139 4.605 4.740 0.007 0.000 0.188 140 N C 1.965 177.433 175.510 -0.070 0.000 1.013 140 N CA 1.486 54.470 53.050 -0.110 0.000 0.863 140 N CB -0.364 38.050 38.487 -0.121 0.000 0.990 140 N HN 0.528 nan 8.380 nan 0.000 0.430 141 L N -0.231 120.972 121.223 -0.033 0.000 2.156 141 L HA -0.142 4.202 4.340 0.007 0.000 0.208 141 L C 2.456 179.296 176.870 -0.049 0.000 1.095 141 L CA 0.880 55.731 54.840 0.018 0.000 0.770 141 L CB -0.538 41.558 42.059 0.062 0.000 0.914 141 L HN 0.231 nan 8.230 nan 0.000 0.439 142 Y N 1.155 121.267 120.300 -0.315 0.000 2.220 142 Y HA -0.207 4.347 4.550 0.007 0.000 0.291 142 Y C 2.305 178.016 175.900 -0.315 0.000 1.129 142 Y CA 1.464 59.319 58.100 -0.409 0.000 1.161 142 Y CB -0.220 37.654 38.460 -0.977 0.000 0.997 142 Y HN 0.202 nan 8.280 nan 0.000 0.522 143 E N -0.588 119.284 120.200 -0.547 0.000 2.204 143 E HA -0.118 4.236 4.350 0.007 0.000 0.194 143 E C 1.797 178.214 176.600 -0.306 0.000 0.989 143 E CA 1.162 57.257 56.400 -0.509 0.000 0.824 143 E CB -0.175 29.355 29.700 -0.284 0.000 0.756 143 E HN 0.299 nan 8.360 nan 0.000 0.477 144 S N 0.476 116.063 115.700 -0.188 0.000 2.701 144 S HA -0.004 4.470 4.470 0.007 0.000 0.220 144 S C -0.214 174.327 174.600 -0.098 0.000 0.954 144 S CA 0.060 58.205 58.200 -0.091 0.000 0.936 144 S CB -0.106 63.096 63.200 0.003 0.000 0.777 144 S HN 0.241 nan 8.310 nan 0.000 0.518 145 E N -0.838 119.259 120.200 -0.172 0.000 2.271 145 E HA -0.215 4.140 4.350 0.007 0.000 0.223 145 E C -0.175 176.394 176.600 -0.050 0.000 1.223 145 E CA 0.230 56.553 56.400 -0.128 0.000 0.704 145 E CB -1.966 27.672 29.700 -0.104 0.000 1.194 145 E HN 0.532 nan 8.360 nan 0.000 0.375 146 C N -0.134 119.154 119.300 -0.021 0.000 3.392 146 C HA 0.291 4.756 4.460 0.007 0.000 0.301 146 C C 0.596 175.620 174.990 0.056 0.000 1.354 146 C CA -0.121 58.906 59.018 0.015 0.000 1.732 146 C CB 0.120 27.874 27.740 0.024 0.000 2.269 146 C HN 0.394 nan 8.230 nan 0.000 0.673 147 M N 2.544 122.205 119.600 0.103 0.000 2.204 147 M HA 0.285 4.769 4.480 0.007 0.000 0.293 147 M C -1.044 175.394 176.300 0.231 0.000 0.994 147 M CA -0.073 55.333 55.300 0.177 0.000 0.925 147 M CB 1.854 34.610 32.600 0.259 0.000 1.577 147 M HN 0.309 nan 8.290 nan 0.000 0.439 148 N N 1.541 120.324 118.700 0.138 0.000 2.408 148 N HA 0.168 4.912 4.740 0.007 0.000 0.260 148 N C 0.553 176.182 175.510 0.199 0.000 1.242 148 N CA -0.324 52.814 53.050 0.147 0.000 0.959 148 N CB 0.709 39.226 38.487 0.050 0.000 1.201 148 N HN 0.421 nan 8.380 nan 0.000 0.511 149 E N 0.245 120.573 120.200 0.213 0.000 2.095 149 E HA -0.268 4.086 4.350 0.007 0.000 0.212 149 E C 1.642 178.298 176.600 0.093 0.000 1.044 149 E CA 2.494 59.008 56.400 0.190 0.000 0.857 149 E CB -1.354 28.428 29.700 0.137 0.000 0.764 149 E HN 0.814 nan 8.360 nan 0.000 0.462 150 T N 1.728 116.300 114.554 0.029 0.000 2.665 150 T HA -0.191 4.163 4.350 0.007 0.000 0.268 150 T C 1.811 176.460 174.700 -0.086 0.000 1.035 150 T CA 1.794 63.871 62.100 -0.038 0.000 1.151 150 T CB -0.262 68.564 68.868 -0.069 0.000 0.862 150 T HN 0.312 nan 8.240 nan 0.000 0.438 151 E N -0.051 120.085 120.200 -0.106 0.000 2.031 151 E HA -0.124 4.230 4.350 0.007 0.000 0.193 151 E C 2.025 178.688 176.600 0.104 0.000 0.994 151 E CA 0.914 57.180 56.400 -0.222 0.000 0.800 151 E CB -0.260 29.321 29.700 -0.198 0.000 0.752 151 E HN 0.652 nan 8.360 nan 0.000 0.447 152 W N 1.954 123.215 121.300 -0.066 0.000 2.421 152 W HA -0.140 4.524 4.660 0.006 0.000 0.270 152 W C 1.321 177.802 176.519 -0.064 0.000 1.233 152 W CA 1.323 58.592 57.345 -0.126 0.000 1.226 152 W CB 0.194 29.278 29.460 -0.625 0.000 1.121 152 W HN 0.044 nan 8.180 nan 0.000 0.579 153 T N 1.406 115.882 114.554 -0.130 0.000 2.809 153 T HA -0.123 4.232 4.350 0.007 0.000 0.260 153 T C 1.852 176.479 174.700 -0.121 0.000 1.039 153 T CA 1.560 63.534 62.100 -0.210 0.000 1.141 153 T CB -0.369 68.441 68.868 -0.098 0.000 0.869 153 T HN 0.075 nan 8.240 nan 0.000 0.437 154 I N 0.235 120.798 120.570 -0.012 0.000 2.163 154 I HA -0.224 3.951 4.170 0.007 0.000 0.243 154 I C 2.297 178.540 176.117 0.211 0.000 1.085 154 I CA 1.668 63.020 61.300 0.086 0.000 1.347 154 I CB -0.413 37.629 38.000 0.069 0.000 1.044 154 I HN 0.224 nan 8.210 nan 0.000 0.408 155 Y N 1.877 122.290 120.300 0.187 0.000 2.114 155 Y HA -0.343 4.211 4.550 0.007 0.000 0.282 155 Y C 2.721 178.677 175.900 0.093 0.000 1.165 155 Y CA 1.882 60.104 58.100 0.203 0.000 1.148 155 Y CB -0.360 38.222 38.460 0.203 0.000 0.972 155 Y HN 0.209 nan 8.280 nan 0.000 0.504 156 Q N -0.558 119.113 119.800 -0.216 0.000 2.050 156 Q HA -0.233 4.111 4.340 0.007 0.000 0.202 156 Q C 1.921 177.858 176.000 -0.105 0.000 0.980 156 Q CA 1.740 57.338 55.803 -0.342 0.000 0.840 156 Q CB -0.441 27.944 28.738 -0.589 0.000 0.898 156 Q HN 0.509 nan 8.270 nan 0.000 0.424 157 D N 0.091 120.460 120.400 -0.051 0.000 2.106 157 D HA -0.207 4.437 4.640 0.007 0.000 0.191 157 D C 1.480 177.861 176.300 0.134 0.000 0.997 157 D CA 1.397 55.415 54.000 0.031 0.000 0.834 157 D CB -0.253 40.558 40.800 0.019 0.000 0.956 157 D HN 0.342 nan 8.370 nan 0.000 0.448 158 W N 0.703 121.985 121.300 -0.029 0.000 2.333 158 W HA -0.241 4.423 4.660 0.007 0.000 0.316 158 W C 2.540 179.094 176.519 0.058 0.000 1.215 158 W CA 2.223 59.580 57.345 0.019 0.000 1.278 158 W CB -0.821 28.627 29.460 -0.020 0.000 1.154 158 W HN 0.147 nan 8.180 nan 0.000 0.486 159 H N 0.198 119.274 119.070 0.010 0.000 2.352 159 H HA -0.176 4.383 4.556 0.007 0.000 0.299 159 H C 1.736 177.024 175.328 -0.068 0.000 1.097 159 H CA 2.282 58.216 56.048 -0.189 0.000 1.311 159 H CB -0.598 29.029 29.762 -0.225 0.000 1.377 159 H HN 0.138 nan 8.280 nan 0.000 0.504 160 D N -0.305 120.223 120.400 0.213 0.000 2.123 160 D HA -0.166 4.478 4.640 0.007 0.000 0.196 160 D C 2.087 178.439 176.300 0.087 0.000 0.992 160 D CA 0.891 54.991 54.000 0.167 0.000 0.833 160 D CB -0.513 40.333 40.800 0.077 0.000 0.954 160 D HN 0.426 nan 8.370 nan 0.000 0.455 161 W N 1.143 122.368 121.300 -0.125 0.000 2.381 161 W HA -0.149 4.516 4.660 0.008 0.000 0.321 161 W C 2.377 178.776 176.519 -0.200 0.000 1.196 161 W CA 1.094 58.344 57.345 -0.158 0.000 1.304 161 W CB -0.408 28.957 29.460 -0.160 0.000 1.166 161 W HN -0.171 nan 8.180 nan 0.000 0.473 162 M N 0.369 119.864 119.600 -0.174 0.000 2.147 162 M HA -0.315 4.169 4.480 0.007 0.000 0.253 162 M C 1.228 177.432 176.300 -0.159 0.000 1.075 162 M CA 1.951 57.102 55.300 -0.249 0.000 1.085 162 M CB -2.132 30.058 32.600 -0.683 0.000 1.305 162 M HN 0.070 nan 8.290 nan 0.000 0.409 163 N N 0.480 119.082 118.700 -0.163 0.000 2.485 163 N HA -0.007 4.738 4.740 0.007 0.000 0.199 163 N C 0.894 176.412 175.510 0.013 0.000 1.236 163 N CA 0.135 53.191 53.050 0.011 0.000 0.852 163 N CB -0.095 38.533 38.487 0.235 0.000 1.018 163 N HN 0.308 nan 8.380 nan 0.000 0.457 164 N N -0.894 117.675 118.700 -0.218 0.000 2.257 164 N HA 0.082 4.826 4.740 0.007 0.000 0.200 164 N C 0.792 176.041 175.510 -0.435 0.000 1.163 164 N CA 0.202 53.087 53.050 -0.274 0.000 0.891 164 N CB 0.621 38.921 38.487 -0.311 0.000 1.067 164 N HN 0.243 nan 8.380 nan 0.000 0.497 165 Q N 0.287 119.678 119.800 -0.681 0.000 2.010 165 Q HA 0.136 4.480 4.340 0.007 0.000 0.215 165 Q C 1.843 177.434 176.000 -0.682 0.000 0.984 165 Q CA 0.791 56.038 55.803 -0.927 0.000 0.853 165 Q CB -0.972 26.739 28.738 -1.711 0.000 0.922 165 Q HN 0.195 nan 8.270 nan 0.000 0.478 166 F N 1.078 120.885 119.950 -0.239 0.000 2.113 166 F HA 0.095 4.626 4.527 0.006 0.000 0.297 166 F C 2.335 178.063 175.800 -0.120 0.000 1.103 166 F CA 0.850 58.755 58.000 -0.159 0.000 1.248 166 F CB -1.622 37.284 39.000 -0.156 0.000 0.999 166 F HN 0.246 nan 8.300 nan 0.000 0.475 167 G N 0.133 109.018 108.800 0.142 0.000 2.605 167 G HA2 -0.311 3.653 3.960 0.007 0.000 0.222 167 G HA3 -0.311 3.653 3.960 0.007 0.000 0.222 167 G C 1.617 176.562 174.900 0.076 0.000 1.092 167 G CA 0.803 45.958 45.100 0.091 0.000 0.730 167 G HN 0.287 nan 8.290 nan 0.000 0.588 168 Q N 0.676 120.481 119.800 0.008 0.000 2.297 168 Q HA -0.086 4.258 4.340 0.007 0.000 0.208 168 Q C 2.564 178.555 176.000 -0.014 0.000 0.981 168 Q CA 1.554 57.345 55.803 -0.020 0.000 0.876 168 Q CB -0.126 28.569 28.738 -0.072 0.000 0.921 168 Q HN 0.672 nan 8.270 nan 0.000 0.446 169 S N -2.154 113.555 115.700 0.017 0.000 2.559 169 S HA 0.213 4.688 4.470 0.007 0.000 0.226 169 S C 1.194 175.836 174.600 0.069 0.000 1.000 169 S CA -0.368 57.847 58.200 0.025 0.000 0.948 169 S CB 0.152 63.368 63.200 0.027 0.000 0.870 169 S HN 0.258 nan 8.310 nan 0.000 0.497 170 L N 1.502 122.785 121.223 0.100 0.000 2.700 170 L HA 0.364 4.708 4.340 0.007 0.000 0.234 170 L C 0.113 177.125 176.870 0.237 0.000 1.156 170 L CA -0.142 54.806 54.840 0.180 0.000 0.946 170 L CB -0.085 42.037 42.059 0.104 0.000 1.216 170 L HN 0.288 nan 8.230 nan 0.000 0.493 171 E N 1.790 122.073 120.200 0.140 0.000 2.414 171 E HA 0.140 4.494 4.350 0.007 0.000 0.263 171 E C -0.362 176.354 176.600 0.193 0.000 1.000 171 E CA 0.034 56.506 56.400 0.119 0.000 0.914 171 E CB 0.982 30.495 29.700 -0.310 0.000 0.948 171 E HN 0.259 nan 8.360 nan 0.000 0.444 172 L N 2.697 124.162 121.223 0.403 0.000 2.418 172 L HA 0.106 4.450 4.340 0.007 0.000 0.265 172 L C 0.934 177.908 176.870 0.173 0.000 1.143 172 L CA -0.269 54.730 54.840 0.266 0.000 0.809 172 L CB 0.512 42.770 42.059 0.331 0.000 1.124 172 L HN 0.558 nan 8.230 nan 0.000 0.456 173 D N 0.747 121.172 120.400 0.041 0.000 2.392 173 D HA 0.217 4.862 4.640 0.007 0.000 0.206 173 D C 0.581 176.881 176.300 -0.000 0.000 1.046 173 D CA 0.434 54.430 54.000 -0.007 0.000 0.865 173 D CB 1.493 42.238 40.800 -0.092 0.000 0.969 173 D HN 0.709 nan 8.370 nan 0.000 0.509 174 G N 0.153 108.980 108.800 0.044 0.000 2.547 174 G HA2 0.560 4.524 3.960 0.007 0.000 0.291 174 G HA3 0.560 4.524 3.960 0.007 0.000 0.291 174 G C -1.731 173.276 174.900 0.179 0.000 1.471 174 G CA -0.645 44.549 45.100 0.158 0.000 0.798 174 G HN -0.018 nan 8.290 nan 0.000 0.504 175 I N 0.236 120.931 120.570 0.208 0.000 2.686 175 I HA 0.481 4.655 4.170 0.007 0.000 0.295 175 I C -0.790 175.325 176.117 -0.003 0.000 1.114 175 I CA -0.832 60.518 61.300 0.084 0.000 1.038 175 I CB 2.620 40.600 38.000 -0.032 0.000 1.238 175 I HN 0.251 nan 8.210 nan 0.000 0.420 176 I N 5.610 126.203 120.570 0.039 0.000 2.411 176 I HA 0.200 4.375 4.170 0.007 0.000 0.284 176 I C -1.233 174.940 176.117 0.094 0.000 1.012 176 I CA -0.766 60.527 61.300 -0.013 0.000 1.119 176 I CB 1.377 39.427 38.000 0.083 0.000 1.261 176 I HN 0.437 nan 8.210 nan 0.000 0.448 177 Y N 7.953 128.183 120.300 -0.116 0.000 2.477 177 Y HA 0.403 4.956 4.550 0.005 0.000 0.349 177 Y C -0.546 175.309 175.900 -0.076 0.000 0.977 177 Y CA -1.207 56.853 58.100 -0.067 0.000 1.214 177 Y CB 0.613 39.007 38.460 -0.111 0.000 1.124 177 Y HN 0.377 nan 8.280 nan 0.000 0.521 178 L N 7.362 128.567 121.223 -0.031 0.000 2.401 178 L HA 0.229 4.573 4.340 0.007 0.000 0.283 178 L C 0.419 177.048 176.870 -0.402 0.000 1.151 178 L CA 0.004 54.708 54.840 -0.227 0.000 0.942 178 L CB 0.153 42.177 42.059 -0.059 0.000 1.283 178 L HN 0.589 nan 8.230 nan 0.000 0.442 179 Q N 2.911 122.280 119.800 -0.719 0.000 2.314 179 Q HA 0.592 4.936 4.340 0.007 0.000 0.258 179 Q C -0.704 175.165 176.000 -0.218 0.000 0.954 179 Q CA -0.266 55.136 55.803 -0.668 0.000 0.890 179 Q CB 1.308 29.640 28.738 -0.677 0.000 1.210 179 Q HN 0.728 nan 8.270 nan 0.000 0.410 180 A N 2.312 125.104 122.820 -0.047 0.000 2.547 180 A HA 0.320 4.644 4.320 0.007 0.000 0.298 180 A C -0.447 177.114 177.584 -0.037 0.000 1.062 180 A CA -0.451 51.577 52.037 -0.016 0.000 0.748 180 A CB 0.828 19.830 19.000 0.003 0.000 1.288 180 A HN 0.799 nan 8.150 nan 0.000 0.396 181 T N 1.778 116.269 114.554 -0.105 0.000 2.933 181 T HA 0.263 4.617 4.350 0.007 0.000 0.306 181 T C -0.760 173.802 174.700 -0.231 0.000 1.045 181 T CA 0.170 62.121 62.100 -0.249 0.000 1.143 181 T CB 0.454 69.233 68.868 -0.149 0.000 1.003 181 T HN 0.452 nan 8.240 nan 0.000 0.540 182 P HA -0.133 nan 4.420 nan 0.000 0.218 182 P C 0.966 178.210 177.300 -0.094 0.000 1.146 182 P CA 1.223 64.204 63.100 -0.199 0.000 0.813 182 P CB 0.211 31.762 31.700 -0.249 0.000 0.778 183 E N -0.471 119.673 120.200 -0.093 0.000 2.072 183 E HA -0.092 4.262 4.350 0.007 0.000 0.191 183 E C 2.239 178.844 176.600 0.009 0.000 0.985 183 E CA 1.608 57.985 56.400 -0.038 0.000 0.801 183 E CB -1.103 28.568 29.700 -0.048 0.000 0.750 183 E HN 0.187 nan 8.360 nan 0.000 0.452 184 T N -0.116 114.437 114.554 -0.003 0.000 2.788 184 T HA -0.178 4.177 4.350 0.007 0.000 0.268 184 T C 1.945 176.698 174.700 0.089 0.000 1.044 184 T CA 1.224 63.353 62.100 0.049 0.000 1.139 184 T CB -0.410 68.474 68.868 0.026 0.000 0.867 184 T HN 0.304 nan 8.240 nan 0.000 0.454 185 C N 0.835 120.161 119.300 0.043 0.000 2.453 185 C HA 0.064 4.528 4.460 0.007 0.000 0.277 185 C C 2.582 177.614 174.990 0.070 0.000 1.262 185 C CA 0.056 59.105 59.018 0.051 0.000 1.718 185 C CB -1.321 26.438 27.740 0.031 0.000 2.031 185 C HN 0.460 nan 8.230 nan 0.000 0.480 186 L N 0.617 121.879 121.223 0.065 0.000 2.127 186 L HA -0.161 4.184 4.340 0.007 0.000 0.211 186 L C 2.426 179.365 176.870 0.116 0.000 1.089 186 L CA 2.140 57.025 54.840 0.073 0.000 0.757 186 L CB -1.008 41.080 42.059 0.047 0.000 0.899 186 L HN 0.493 nan 8.230 nan 0.000 0.434 187 H N -0.338 118.759 119.070 0.044 0.000 2.307 187 H HA -0.028 4.532 4.556 0.007 0.000 0.303 187 H C 2.294 177.688 175.328 0.111 0.000 1.073 187 H CA 1.846 57.942 56.048 0.081 0.000 1.338 187 H CB 0.031 29.825 29.762 0.053 0.000 1.389 187 H HN 0.233 nan 8.280 nan 0.000 0.503 188 R N -0.175 120.328 120.500 0.005 0.000 2.241 188 R HA -0.035 4.309 4.340 0.007 0.000 0.224 188 R C 2.226 178.494 176.300 -0.054 0.000 1.101 188 R CA 1.152 57.209 56.100 -0.072 0.000 0.995 188 R CB -0.089 30.203 30.300 -0.013 0.000 0.870 188 R HN 0.431 nan 8.270 nan 0.000 0.463 189 I N -0.545 120.030 120.570 0.009 0.000 2.353 189 I HA -0.264 3.910 4.170 0.007 0.000 0.248 189 I C 2.100 178.234 176.117 0.027 0.000 1.119 189 I CA 1.001 62.319 61.300 0.030 0.000 1.417 189 I CB -0.183 37.854 38.000 0.061 0.000 1.078 189 I HN 0.154 nan 8.210 nan 0.000 0.421 190 Y N 1.819 122.053 120.300 -0.109 0.000 2.153 190 Y HA -0.142 4.412 4.550 0.007 0.000 0.289 190 Y C 2.321 178.133 175.900 -0.148 0.000 1.127 190 Y CA 1.409 59.438 58.100 -0.118 0.000 1.131 190 Y CB -0.450 37.935 38.460 -0.124 0.000 0.995 190 Y HN -0.045 nan 8.280 nan 0.000 0.505 191 L N 0.575 121.592 121.223 -0.344 0.000 2.081 191 L HA -0.283 4.062 4.340 0.007 0.000 0.212 191 L C 2.752 179.458 176.870 -0.274 0.000 1.080 191 L CA 2.003 56.614 54.840 -0.382 0.000 0.754 191 L CB -0.716 41.163 42.059 -0.298 0.000 0.893 191 L HN 0.292 nan 8.230 nan 0.000 0.433 192 R N -0.295 120.093 120.500 -0.185 0.000 2.070 192 R HA -0.075 4.269 4.340 0.007 0.000 0.227 192 R C 1.527 177.751 176.300 -0.128 0.000 1.147 192 R CA 1.905 57.930 56.100 -0.125 0.000 0.924 192 R CB -0.063 30.195 30.300 -0.069 0.000 0.827 192 R HN 0.374 nan 8.270 nan 0.000 0.431 193 G N -0.377 108.356 108.800 -0.112 0.000 2.340 193 G HA2 -0.150 3.815 3.960 0.007 0.000 0.106 193 G HA3 -0.150 3.815 3.960 0.007 0.000 0.106 193 G C -0.927 173.949 174.900 -0.041 0.000 2.445 193 G CA -0.222 44.821 45.100 -0.095 0.000 1.363 193 G HN 0.351 nan 8.290 nan 0.000 0.412 194 R N 1.290 121.780 120.500 -0.017 0.000 4.065 194 R HA -0.164 4.180 4.340 0.007 0.000 0.119 194 R C 0.116 176.423 176.300 0.012 0.000 0.446 194 R CA 0.650 56.758 56.100 0.013 0.000 0.769 194 R CB -0.524 29.803 30.300 0.044 0.000 1.349 194 R HN 0.527 nan 8.270 nan 0.000 0.307 195 N N 2.152 120.858 118.700 0.009 0.000 2.627 195 N HA -0.093 4.651 4.740 0.007 0.000 0.196 195 N C 0.443 175.956 175.510 0.005 0.000 1.268 195 N CA 0.741 53.794 53.050 0.005 0.000 0.904 195 N CB 0.239 38.729 38.487 0.005 0.000 1.016 195 N HN 0.562 nan 8.380 nan 0.000 0.448 196 E N 0.215 120.427 120.200 0.020 0.000 2.206 196 E HA 0.044 4.398 4.350 0.007 0.000 0.195 196 E C 0.951 177.480 176.600 -0.118 0.000 0.935 196 E CA 0.508 56.930 56.400 0.036 0.000 0.875 196 E CB 0.120 29.918 29.700 0.163 0.000 0.841 196 E HN 0.417 nan 8.360 nan 0.000 0.477 197 E N 1.031 121.168 120.200 -0.106 0.000 2.502 197 E HA -0.044 4.310 4.350 0.007 0.000 0.194 197 E C 1.237 177.731 176.600 -0.176 0.000 1.062 197 E CA 0.097 56.355 56.400 -0.237 0.000 0.867 197 E CB 0.136 29.813 29.700 -0.039 0.000 0.888 197 E HN 0.130 nan 8.360 nan 0.000 0.510 198 Q N -0.076 119.660 119.800 -0.106 0.000 2.364 198 Q HA -0.052 4.292 4.340 0.007 0.000 0.207 198 Q C 1.975 177.922 176.000 -0.088 0.000 0.970 198 Q CA 1.111 56.884 55.803 -0.051 0.000 0.888 198 Q CB -0.112 28.622 28.738 -0.006 0.000 0.951 198 Q HN 0.393 nan 8.270 nan 0.000 0.469 199 G N -0.054 108.647 108.800 -0.165 0.000 2.939 199 G HA2 0.109 4.073 3.960 0.007 0.000 0.210 199 G HA3 0.109 4.073 3.960 0.007 0.000 0.210 199 G C 0.686 175.477 174.900 -0.182 0.000 1.160 199 G CA -0.382 44.623 45.100 -0.159 0.000 0.770 199 G HN 0.202 nan 8.290 nan 0.000 0.543 200 I N 3.089 123.522 120.570 -0.228 0.000 2.668 200 I HA 0.118 4.292 4.170 0.007 0.000 0.285 200 I C -1.529 174.560 176.117 -0.047 0.000 1.168 200 I CA -1.201 60.001 61.300 -0.164 0.000 1.424 200 I CB 0.941 38.881 38.000 -0.100 0.000 1.377 200 I HN 0.071 nan 8.210 nan 0.000 0.560 201 P HA 0.138 nan 4.420 nan 0.000 0.283 201 P C 0.403 177.736 177.300 0.056 0.000 1.278 201 P CA -0.670 62.439 63.100 0.015 0.000 0.834 201 P CB 1.777 33.483 31.700 0.009 0.000 1.150 202 L N 1.312 122.552 121.223 0.028 0.000 2.017 202 L HA -0.194 4.150 4.340 0.007 0.000 0.208 202 L C 2.144 179.028 176.870 0.024 0.000 1.073 202 L CA 2.126 56.976 54.840 0.017 0.000 0.745 202 L CB -1.434 40.621 42.059 -0.006 0.000 0.894 202 L HN 0.279 nan 8.230 nan 0.000 0.432 203 E N -1.045 119.178 120.200 0.039 0.000 2.086 203 E HA -0.339 4.015 4.350 0.007 0.000 0.205 203 E C 2.057 178.703 176.600 0.077 0.000 1.027 203 E CA 2.253 58.682 56.400 0.049 0.000 0.830 203 E CB -0.847 28.891 29.700 0.063 0.000 0.751 203 E HN 0.615 nan 8.360 nan 0.000 0.456 204 Y N 0.656 120.948 120.300 -0.015 0.000 2.081 204 Y HA -0.210 4.345 4.550 0.008 0.000 0.280 204 Y C 2.024 177.916 175.900 -0.014 0.000 1.163 204 Y CA 1.632 59.732 58.100 -0.000 0.000 1.135 204 Y CB -0.427 38.049 38.460 0.027 0.000 0.970 204 Y HN 0.010 nan 8.280 nan 0.000 0.498 205 L N -0.118 121.107 121.223 0.003 0.000 2.083 205 L HA -0.218 4.126 4.340 0.007 0.000 0.209 205 L C 2.559 179.334 176.870 -0.159 0.000 1.083 205 L CA 1.857 56.641 54.840 -0.093 0.000 0.752 205 L CB -0.585 41.465 42.059 -0.014 0.000 0.899 205 L HN 0.318 nan 8.230 nan 0.000 0.433 206 E N 0.596 120.697 120.200 -0.165 0.000 2.051 206 E HA -0.238 4.117 4.350 0.007 0.000 0.192 206 E C 2.158 178.509 176.600 -0.415 0.000 0.991 206 E CA 1.208 57.420 56.400 -0.313 0.000 0.799 206 E CB 0.141 29.696 29.700 -0.241 0.000 0.748 206 E HN 0.375 nan 8.360 nan 0.000 0.449 207 K N 0.272 120.542 120.400 -0.218 0.000 2.063 207 K HA -0.151 4.173 4.320 0.007 0.000 0.208 207 K C 2.309 178.819 176.600 -0.151 0.000 1.048 207 K CA 1.268 57.485 56.287 -0.117 0.000 0.928 207 K CB -0.211 32.253 32.500 -0.060 0.000 0.713 207 K HN 0.245 nan 8.250 nan 0.000 0.442 208 L N -0.002 121.061 121.223 -0.265 0.000 2.201 208 L HA -0.183 4.162 4.340 0.007 0.000 0.212 208 L C 2.508 179.354 176.870 -0.040 0.000 1.105 208 L CA 0.952 55.638 54.840 -0.258 0.000 0.775 208 L CB -0.436 41.350 42.059 -0.455 0.000 0.913 208 L HN 0.283 nan 8.230 nan 0.000 0.440 209 H N -0.558 118.397 119.070 -0.193 0.000 2.307 209 H HA -0.179 4.381 4.556 0.007 0.000 0.303 209 H C 2.147 177.519 175.328 0.073 0.000 1.073 209 H CA 1.862 57.840 56.048 -0.117 0.000 1.338 209 H CB -0.321 29.288 29.762 -0.254 0.000 1.389 209 H HN 0.247 nan 8.280 nan 0.000 0.503 210 Y N 0.619 120.957 120.300 0.064 0.000 2.193 210 Y HA -0.264 4.290 4.550 0.006 0.000 0.285 210 Y C 2.518 178.428 175.900 0.016 0.000 1.166 210 Y CA 0.601 58.720 58.100 0.031 0.000 1.181 210 Y CB -0.036 38.470 38.460 0.077 0.000 0.976 210 Y HN 0.143 nan 8.280 nan 0.000 0.520 211 K N -0.027 120.473 120.400 0.167 0.000 2.032 211 K HA -0.206 4.118 4.320 0.007 0.000 0.209 211 K C 1.670 178.318 176.600 0.080 0.000 1.048 211 K CA 1.791 58.134 56.287 0.093 0.000 0.927 211 K CB -0.709 31.792 32.500 0.002 0.000 0.712 211 K HN 0.454 nan 8.250 nan 0.000 0.441 212 H N 0.980 120.019 119.070 -0.052 0.000 2.293 212 H HA -0.060 4.500 4.556 0.007 0.000 0.300 212 H C 2.154 177.321 175.328 -0.269 0.000 1.082 212 H CA 1.564 57.520 56.048 -0.154 0.000 1.308 212 H CB 0.035 29.665 29.762 -0.219 0.000 1.375 212 H HN 0.208 nan 8.280 nan 0.000 0.495 213 E N -0.069 120.085 120.200 -0.077 0.000 2.070 213 E HA -0.206 4.148 4.350 0.007 0.000 0.197 213 E C 2.452 179.026 176.600 -0.044 0.000 1.004 213 E CA 1.289 57.634 56.400 -0.092 0.000 0.805 213 E CB -0.512 29.186 29.700 -0.003 0.000 0.744 213 E HN 0.313 nan 8.360 nan 0.000 0.451 214 S N -0.184 115.590 115.700 0.124 0.000 2.383 214 S HA -0.166 4.308 4.470 0.007 0.000 0.229 214 S C 1.585 176.288 174.600 0.172 0.000 1.030 214 S CA 1.393 59.709 58.200 0.194 0.000 1.002 214 S CB -0.222 63.084 63.200 0.176 0.000 0.829 214 S HN 0.449 nan 8.310 nan 0.000 0.467 215 W N 1.381 122.622 121.300 -0.098 0.000 2.480 215 W HA 0.255 4.921 4.660 0.010 0.000 0.299 215 W C 1.588 178.005 176.519 -0.171 0.000 1.187 215 W CA 0.848 58.111 57.345 -0.137 0.000 1.347 215 W CB -0.537 28.817 29.460 -0.175 0.000 1.121 215 W HN 0.283 nan 8.180 nan 0.000 0.533 216 L N -0.211 120.714 121.223 -0.496 0.000 2.463 216 L HA 0.045 4.390 4.340 0.007 0.000 0.219 216 L C 1.971 178.642 176.870 -0.331 0.000 1.088 216 L CA 0.000 54.450 54.840 -0.651 0.000 0.849 216 L CB -0.502 41.033 42.059 -0.874 0.000 1.012 216 L HN 0.013 nan 8.230 nan 0.000 0.468 217 L N -1.124 119.938 121.223 -0.268 0.000 2.276 217 L HA 0.082 4.426 4.340 0.007 0.000 0.194 217 L C 2.481 179.218 176.870 -0.221 0.000 1.099 217 L CA 1.338 56.033 54.840 -0.242 0.000 0.800 217 L CB -0.402 41.443 42.059 -0.358 0.000 0.994 217 L HN 0.132 nan 8.230 nan 0.000 0.475 218 H N 0.639 119.711 119.070 0.004 0.000 2.547 218 H HA 0.175 4.735 4.556 0.006 0.000 0.272 218 H C 0.372 175.704 175.328 0.006 0.000 0.989 218 H CA 0.360 56.415 56.048 0.011 0.000 1.214 218 H CB -0.054 29.721 29.762 0.021 0.000 1.389 218 H HN 0.255 nan 8.280 nan 0.000 0.577 219 R N 0.125 120.662 120.500 0.061 0.000 3.610 219 R HA -0.189 4.156 4.340 0.007 0.000 0.274 219 R C 1.119 177.474 176.300 0.091 0.000 1.123 219 R CA 1.014 57.140 56.100 0.044 0.000 0.747 219 R CB -2.441 27.858 30.300 -0.001 0.000 1.149 219 R HN 0.545 nan 8.270 nan 0.000 0.471 220 T N -2.426 112.203 114.554 0.124 0.000 3.044 220 T HA 0.095 4.449 4.350 0.007 0.000 0.255 220 T C 0.947 175.712 174.700 0.107 0.000 1.073 220 T CA -0.061 62.100 62.100 0.101 0.000 1.125 220 T CB 0.308 69.230 68.868 0.091 0.000 0.908 220 T HN 0.325 nan 8.240 nan 0.000 0.480 221 L N 2.207 123.517 121.223 0.145 0.000 2.597 221 L HA 0.341 4.685 4.340 0.007 0.000 0.271 221 L C -0.117 176.811 176.870 0.097 0.000 1.157 221 L CA -0.403 54.517 54.840 0.133 0.000 0.928 221 L CB 0.269 42.426 42.059 0.163 0.000 1.216 221 L HN -0.015 nan 8.230 nan 0.000 0.481 222 K N 3.110 123.552 120.400 0.070 0.000 2.249 222 K HA 0.298 4.623 4.320 0.007 0.000 0.280 222 K C 0.413 176.995 176.600 -0.030 0.000 1.033 222 K CA -0.047 56.261 56.287 0.034 0.000 0.946 222 K CB 1.166 33.702 32.500 0.060 0.000 1.005 222 K HN 0.742 nan 8.250 nan 0.000 0.469 223 T N -0.343 114.122 114.554 -0.149 0.000 3.405 223 T HA 0.233 4.587 4.350 0.007 0.000 0.282 223 T C 0.544 175.256 174.700 0.020 0.000 1.198 223 T CA -0.298 61.583 62.100 -0.364 0.000 0.959 223 T CB 0.094 68.679 68.868 -0.472 0.000 2.368 223 T HN 0.651 nan 8.240 nan 0.000 0.519 224 N N -1.460 117.324 118.700 0.140 0.000 2.036 224 N HA 0.207 4.951 4.740 0.007 0.000 0.224 224 N C -1.543 173.830 175.510 -0.228 0.000 1.381 224 N CA -0.226 52.849 53.050 0.041 0.000 0.746 224 N CB 0.659 39.210 38.487 0.106 0.000 1.213 224 N HN 0.345 nan 8.380 nan 0.000 0.524 225 F N 1.219 121.115 119.950 -0.090 0.000 2.564 225 F HA 0.368 4.899 4.527 0.006 0.000 0.368 225 F C 0.512 176.232 175.800 -0.133 0.000 1.127 225 F CA -1.141 56.816 58.000 -0.072 0.000 1.170 225 F CB 0.925 39.819 39.000 -0.175 0.000 1.397 225 F HN -0.075 nan 8.300 nan 0.000 0.493 226 D N 0.849 121.292 120.400 0.072 0.000 2.429 226 D HA -0.223 4.421 4.640 0.007 0.000 0.230 226 D C 1.575 177.933 176.300 0.097 0.000 1.005 226 D CA 1.245 55.278 54.000 0.054 0.000 0.963 226 D CB 0.059 40.888 40.800 0.048 0.000 0.872 226 D HN 0.677 nan 8.370 nan 0.000 0.524 227 Y N -1.180 119.154 120.300 0.057 0.000 2.503 227 Y HA 0.198 4.751 4.550 0.005 0.000 0.277 227 Y C 1.902 177.814 175.900 0.019 0.000 1.102 227 Y CA -0.039 58.086 58.100 0.041 0.000 1.261 227 Y CB -0.613 37.884 38.460 0.062 0.000 1.096 227 Y HN -0.172 nan 8.280 nan 0.000 0.546 228 L N 0.735 121.565 121.223 -0.654 0.000 2.349 228 L HA -0.189 4.156 4.340 0.007 0.000 0.220 228 L C 2.415 179.184 176.870 -0.169 0.000 1.130 228 L CA 1.333 55.863 54.840 -0.517 0.000 0.791 228 L CB -0.533 41.210 42.059 -0.526 0.000 0.918 228 L HN 0.314 nan 8.230 nan 0.000 0.444 229 Q N 0.813 120.560 119.800 -0.088 0.000 2.077 229 Q HA -0.188 4.156 4.340 0.007 0.000 0.206 229 Q C 1.026 177.027 176.000 0.001 0.000 0.989 229 Q CA 1.516 57.305 55.803 -0.022 0.000 0.853 229 Q CB 0.112 28.854 28.738 0.008 0.000 0.907 229 Q HN 0.296 nan 8.270 nan 0.000 0.418 230 E N -0.235 119.986 120.200 0.033 0.000 2.598 230 E HA 0.217 4.572 4.350 0.007 0.000 0.233 230 E C -1.187 175.448 176.600 0.059 0.000 1.173 230 E CA -0.170 56.258 56.400 0.045 0.000 1.473 230 E CB 0.569 30.303 29.700 0.057 0.000 1.398 230 E HN -0.016 nan 8.360 nan 0.000 0.431 231 V N 2.205 122.141 119.914 0.037 0.000 2.448 231 V HA 0.301 4.425 4.120 0.007 0.000 0.295 231 V C -2.209 173.914 176.094 0.049 0.000 1.025 231 V CA -2.162 60.171 62.300 0.055 0.000 0.859 231 V CB 1.989 33.843 31.823 0.052 0.000 0.988 231 V HN 0.132 nan 8.190 nan 0.000 0.431 232 P HA 0.305 nan 4.420 nan 0.000 0.265 232 P C -0.819 176.638 177.300 0.262 0.000 1.193 232 P CA 0.207 63.427 63.100 0.199 0.000 0.765 232 P CB 0.369 32.181 31.700 0.186 0.000 0.823 233 I N 3.164 123.828 120.570 0.158 0.000 2.503 233 I HA 0.194 4.368 4.170 0.007 0.000 0.282 233 I C -0.655 175.342 176.117 -0.200 0.000 1.059 233 I CA -0.964 60.311 61.300 -0.042 0.000 1.081 233 I CB 1.586 39.518 38.000 -0.113 0.000 1.210 233 I HN 0.153 nan 8.210 nan 0.000 0.450 234 L N 6.802 127.679 121.223 -0.577 0.000 2.265 234 L HA 0.510 4.854 4.340 0.007 0.000 0.288 234 L C -0.111 176.575 176.870 -0.307 0.000 1.058 234 L CA 0.714 55.203 54.840 -0.585 0.000 0.809 234 L CB 1.228 42.619 42.059 -1.114 0.000 1.179 234 L HN 0.480 nan 8.230 nan 0.000 0.429 235 T N 6.703 121.139 114.554 -0.197 0.000 2.794 235 T HA 0.626 4.980 4.350 0.007 0.000 0.280 235 T C -0.399 174.167 174.700 -0.223 0.000 0.987 235 T CA -0.364 61.630 62.100 -0.178 0.000 0.993 235 T CB 0.858 69.659 68.868 -0.110 0.000 0.939 235 T HN 0.459 nan 8.240 nan 0.000 0.449 236 L N 2.462 123.510 121.223 -0.291 0.000 2.385 236 L HA 0.474 4.818 4.340 0.007 0.000 0.273 236 L C -0.298 176.392 176.870 -0.300 0.000 0.990 236 L CA -1.092 53.577 54.840 -0.286 0.000 0.821 236 L CB 1.986 43.834 42.059 -0.352 0.000 1.279 236 L HN 0.585 nan 8.230 nan 0.000 0.412 237 D N 2.200 122.462 120.400 -0.229 0.000 2.338 237 D HA 0.242 4.886 4.640 0.007 0.000 0.255 237 D C 0.398 176.580 176.300 -0.197 0.000 1.237 237 D CA -0.254 53.633 54.000 -0.189 0.000 0.883 237 D CB 1.196 41.919 40.800 -0.127 0.000 1.087 237 D HN 0.348 nan 8.370 nan 0.000 0.485 238 V N 1.908 121.731 119.914 -0.150 0.000 2.887 238 V HA 0.338 4.462 4.120 0.007 0.000 0.370 238 V C 0.782 176.938 176.094 0.104 0.000 1.322 238 V CA -0.573 61.689 62.300 -0.063 0.000 1.267 238 V CB 0.215 32.086 31.823 0.080 0.000 1.344 238 V HN 0.467 nan 8.190 nan 0.000 0.573 239 N N 1.177 119.892 118.700 0.024 0.000 2.376 239 N HA 0.043 4.787 4.740 0.007 0.000 0.177 239 N C 0.537 176.092 175.510 0.075 0.000 1.024 239 N CA 0.589 53.666 53.050 0.045 0.000 0.893 239 N CB 0.429 38.916 38.487 0.001 0.000 0.980 239 N HN 0.631 nan 8.380 nan 0.000 0.439 240 E N 1.137 121.374 120.200 0.063 0.000 2.248 240 E HA 0.120 4.474 4.350 0.007 0.000 0.272 240 E C -0.213 176.491 176.600 0.173 0.000 1.008 240 E CA -0.468 55.978 56.400 0.076 0.000 0.856 240 E CB 1.132 30.846 29.700 0.023 0.000 1.120 240 E HN 0.084 nan 8.360 nan 0.000 0.397 241 D N 0.206 120.720 120.400 0.190 0.000 2.383 241 D HA -0.111 4.534 4.640 0.007 0.000 0.233 241 D C 0.288 176.858 176.300 0.449 0.000 1.233 241 D CA 0.716 54.897 54.000 0.301 0.000 0.881 241 D CB 0.456 41.369 40.800 0.189 0.000 1.212 241 D HN 0.207 nan 8.370 nan 0.000 0.467 242 F N 0.337 120.349 119.950 0.103 0.000 2.536 242 F HA 0.090 4.622 4.527 0.008 0.000 0.278 242 F C 2.210 178.164 175.800 0.257 0.000 0.945 242 F CA -0.007 58.093 58.000 0.166 0.000 1.244 242 F CB -0.824 38.260 39.000 0.140 0.000 1.118 242 F HN 0.302 nan 8.300 nan 0.000 0.725 243 K N 0.507 121.159 120.400 0.419 0.000 2.525 243 K HA -0.217 4.107 4.320 0.007 0.000 0.199 243 K C 0.209 177.027 176.600 0.364 0.000 1.047 243 K CA 1.781 58.286 56.287 0.364 0.000 0.930 243 K CB -0.178 32.438 32.500 0.194 0.000 0.763 243 K HN 0.285 nan 8.250 nan 0.000 0.492 244 D N -0.396 120.169 120.400 0.275 0.000 2.949 244 D HA -0.065 4.579 4.640 0.007 0.000 0.247 244 D C 1.135 177.460 176.300 0.040 0.000 1.552 244 D CA 0.170 54.245 54.000 0.125 0.000 1.231 244 D CB -0.549 40.306 40.800 0.092 0.000 0.990 244 D HN 0.026 nan 8.370 nan 0.000 0.270 245 K N 1.062 121.491 120.400 0.048 0.000 2.585 245 K HA -0.142 4.183 4.320 0.007 0.000 0.194 245 K C 1.605 178.201 176.600 -0.007 0.000 1.037 245 K CA 0.353 56.633 56.287 -0.013 0.000 0.964 245 K CB -0.320 32.169 32.500 -0.018 0.000 0.787 245 K HN 0.299 nan 8.250 nan 0.000 0.488 246 Y N 0.442 120.750 120.300 0.013 0.000 2.738 246 Y HA -0.133 4.421 4.550 0.006 0.000 0.293 246 Y C 1.217 177.143 175.900 0.042 0.000 1.156 246 Y CA 0.675 58.793 58.100 0.030 0.000 1.410 246 Y CB -0.249 38.289 38.460 0.130 0.000 0.966 246 Y HN 0.089 nan 8.280 nan 0.000 0.568 247 E N 0.563 120.643 120.200 -0.201 0.000 2.028 247 E HA -0.190 4.165 4.350 0.007 0.000 0.190 247 E C 2.444 179.040 176.600 -0.007 0.000 0.984 247 E CA 1.271 57.575 56.400 -0.160 0.000 0.800 247 E CB -0.866 28.713 29.700 -0.203 0.000 0.758 247 E HN 0.516 nan 8.360 nan 0.000 0.448 248 S N 0.841 116.530 115.700 -0.017 0.000 2.365 248 S HA -0.151 4.323 4.470 0.007 0.000 0.225 248 S C 2.172 176.795 174.600 0.038 0.000 1.039 248 S CA 1.122 59.322 58.200 0.001 0.000 1.033 248 S CB -0.335 62.849 63.200 -0.026 0.000 0.887 248 S HN 0.180 nan 8.310 nan 0.000 0.447 249 L N 0.986 122.241 121.223 0.054 0.000 1.989 249 L HA -0.102 4.242 4.340 0.007 0.000 0.211 249 L C 2.603 179.605 176.870 0.220 0.000 1.071 249 L CA 1.495 56.396 54.840 0.102 0.000 0.749 249 L CB -1.045 41.078 42.059 0.107 0.000 0.890 249 L HN 0.243 nan 8.230 nan 0.000 0.431 250 V N -0.228 119.840 119.914 0.256 0.000 2.332 250 V HA -0.263 3.861 4.120 0.007 0.000 0.248 250 V C 2.625 178.836 176.094 0.195 0.000 1.055 250 V CA 1.710 64.154 62.300 0.239 0.000 1.038 250 V CB -0.577 31.382 31.823 0.227 0.000 0.651 250 V HN 0.448 nan 8.190 nan 0.000 0.450 251 E N 0.588 120.871 120.200 0.139 0.000 2.049 251 E HA -0.270 4.084 4.350 0.007 0.000 0.198 251 E C 2.220 178.898 176.600 0.131 0.000 1.007 251 E CA 1.574 58.041 56.400 0.112 0.000 0.809 251 E CB -0.385 29.356 29.700 0.069 0.000 0.749 251 E HN 0.620 nan 8.360 nan 0.000 0.450 252 K N 0.476 120.947 120.400 0.119 0.000 2.152 252 K HA -0.092 4.232 4.320 0.007 0.000 0.206 252 K C 2.239 178.948 176.600 0.182 0.000 1.048 252 K CA 1.024 57.382 56.287 0.117 0.000 0.933 252 K CB -0.044 32.493 32.500 0.061 0.000 0.721 252 K HN -0.034 nan 8.250 nan 0.000 0.447 253 V N 1.472 121.521 119.914 0.227 0.000 2.346 253 V HA -0.187 3.937 4.120 0.007 0.000 0.244 253 V C 2.009 178.301 176.094 0.329 0.000 1.037 253 V CA 1.486 63.968 62.300 0.302 0.000 1.029 253 V CB -0.312 31.706 31.823 0.325 0.000 0.663 253 V HN 0.243 nan 8.190 nan 0.000 0.454 254 K N 0.101 120.678 120.400 0.296 0.000 2.063 254 K HA -0.282 4.042 4.320 0.007 0.000 0.208 254 K C 2.177 178.909 176.600 0.220 0.000 1.048 254 K CA 1.991 58.452 56.287 0.291 0.000 0.928 254 K CB -0.186 32.451 32.500 0.229 0.000 0.713 254 K HN 0.459 nan 8.250 nan 0.000 0.442 255 E N 0.867 121.184 120.200 0.196 0.000 2.049 255 E HA -0.228 4.127 4.350 0.007 0.000 0.198 255 E C 1.711 178.420 176.600 0.181 0.000 1.007 255 E CA 1.551 58.047 56.400 0.160 0.000 0.809 255 E CB -0.411 29.378 29.700 0.147 0.000 0.749 255 E HN 0.305 nan 8.360 nan 0.000 0.450 256 F N 0.455 120.447 119.950 0.071 0.000 2.095 256 F HA -0.176 4.354 4.527 0.005 0.000 0.298 256 F C 1.925 177.749 175.800 0.040 0.000 1.104 256 F CA 1.620 59.651 58.000 0.052 0.000 1.232 256 F CB -0.117 38.918 39.000 0.058 0.000 0.987 256 F HN 0.057 nan 8.300 nan 0.000 0.475 257 L N -0.420 120.805 121.223 0.004 0.000 2.141 257 L HA -0.210 4.134 4.340 0.007 0.000 0.209 257 L C 2.383 179.198 176.870 -0.092 0.000 1.094 257 L CA 1.214 55.983 54.840 -0.119 0.000 0.763 257 L CB -0.800 41.291 42.059 0.053 0.000 0.908 257 L HN 0.070 nan 8.230 nan 0.000 0.437 258 S N -0.965 114.732 115.700 -0.004 0.000 2.469 258 S HA -0.116 4.358 4.470 0.007 0.000 0.238 258 S C 1.386 175.959 174.600 -0.046 0.000 0.998 258 S CA 1.504 59.707 58.200 0.004 0.000 0.957 258 S CB -0.451 62.774 63.200 0.042 0.000 0.764 258 S HN 0.615 nan 8.310 nan 0.000 0.514 259 T N 0.114 114.601 114.554 -0.111 0.000 3.256 259 T HA 0.663 5.017 4.350 0.007 0.000 0.249 259 T C -0.103 174.483 174.700 -0.189 0.000 0.975 259 T CA -0.469 61.558 62.100 -0.122 0.000 1.011 259 T CB -0.443 68.368 68.868 -0.095 0.000 1.127 259 T HN 0.064 nan 8.240 nan 0.000 0.543 260 L N 0.000 121.119 121.223 -0.174 0.000 2.949 260 L HA 0.000 4.344 4.340 0.007 0.000 0.249 260 L CA 0.000 54.732 54.840 -0.180 0.000 0.813 260 L CB 0.000 41.906 42.059 -0.255 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502