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 3bpo_1_C DATA FIRST_RESID 32 DATA SEQUENCE QPPVTNLSVS VENLCTVIWT WNPPEGASSN cSLWYFSHFG XXQDKKIAPE DATA SEQUENCE TRRSIEVPLN ERIcLQVGSQ cXXXXXXXXX ILVEKcISPP EGXPESAVTE DATA SEQUENCE LQcIWHNLSY MKcSWLPGRX XXPDTNYTLY YWHRSLEKIH QcENIFREGQ DATA SEQUENCE YFGcSFDLTK XXXXXXXXHS VQIMVKDNAG KIKPSFNIVP LTSRVKPDPP DATA SEQUENCE HIKNLSFHND DLYVQWENPQ NFISRcLFYE VEVNNXXTET HNVFYVQEAK DATA SEQUENCE cENPEFERNV ENTScFMVPG VLPDTLNTVR IRVKTNKLcY EDDKLWSNWS DATA SEQUENCE QEMSIGKKRN S 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 32 Q HA 0.000 nan 4.340 nan 0.000 0.214 32 Q C 0.000 176.012 176.000 0.020 0.000 1.003 32 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 32 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 33 P HA 0.653 nan 4.420 nan 0.000 0.274 33 P C -2.499 174.819 177.300 0.030 0.000 1.256 33 P CA -1.018 62.098 63.100 0.026 0.000 0.795 33 P CB 0.388 32.106 31.700 0.030 0.000 1.038 34 P HA 0.064 nan 4.420 nan 0.000 0.274 34 P C -0.385 176.916 177.300 0.001 0.000 1.256 34 P CA -0.304 62.794 63.100 -0.004 0.000 0.795 34 P CB 0.342 32.032 31.700 -0.015 0.000 1.038 35 V N -1.689 118.190 119.914 -0.058 0.000 2.686 35 V HA 0.322 4.449 4.120 0.011 0.000 0.295 35 V C 0.638 176.727 176.094 -0.009 0.000 1.055 35 V CA -0.504 61.758 62.300 -0.062 0.000 1.050 35 V CB -0.304 31.306 31.823 -0.356 0.000 0.984 35 V HN 0.699 nan 8.190 nan 0.000 0.482 36 T N 1.769 116.359 114.554 0.061 0.000 2.884 36 T HA 0.259 4.615 4.350 0.011 0.000 0.298 36 T C 0.417 175.170 174.700 0.089 0.000 0.998 36 T CA -0.308 61.832 62.100 0.066 0.000 1.124 36 T CB 0.108 69.018 68.868 0.070 0.000 0.931 36 T HN 0.902 nan 8.240 nan 0.000 0.531 37 N N 0.270 119.010 118.700 0.067 0.000 2.686 37 N HA -0.145 4.601 4.740 0.011 0.000 0.261 37 N C -0.475 175.105 175.510 0.117 0.000 1.001 37 N CA 0.092 53.187 53.050 0.075 0.000 0.764 37 N CB -1.286 37.235 38.487 0.058 0.000 0.898 37 N HN 0.744 nan 8.380 nan 0.000 0.544 38 L N 0.511 121.814 121.223 0.133 0.000 2.559 38 L HA 0.022 4.368 4.340 0.011 0.000 0.274 38 L C 0.197 177.176 176.870 0.182 0.000 1.205 38 L CA 0.781 55.746 54.840 0.208 0.000 0.907 38 L CB 0.416 42.575 42.059 0.166 0.000 1.153 38 L HN 0.252 nan 8.230 nan 0.000 0.490 39 S N 3.560 119.374 115.700 0.190 0.000 2.513 39 S HA 0.757 5.233 4.470 0.011 0.000 0.299 39 S C -0.861 173.757 174.600 0.030 0.000 1.087 39 S CA -0.801 57.451 58.200 0.086 0.000 1.012 39 S CB 1.968 65.183 63.200 0.026 0.000 1.044 39 S HN 0.381 nan 8.310 nan 0.000 0.485 40 V N 1.996 121.848 119.914 -0.102 0.000 2.448 40 V HA 0.720 4.846 4.120 0.011 0.000 0.295 40 V C -0.314 175.597 176.094 -0.305 0.000 1.025 40 V CA -0.552 61.521 62.300 -0.378 0.000 0.859 40 V CB 1.403 32.943 31.823 -0.472 0.000 0.988 40 V HN 0.893 nan 8.190 nan 0.000 0.431 41 S N 2.794 118.282 115.700 -0.353 0.000 2.547 41 S HA 0.624 5.101 4.470 0.011 0.000 0.281 41 S C -0.599 173.823 174.600 -0.297 0.000 1.118 41 S CA -0.631 57.412 58.200 -0.262 0.000 0.947 41 S CB 2.075 65.159 63.200 -0.193 0.000 1.053 41 S HN 0.458 nan 8.310 nan 0.000 0.482 42 V N 2.788 122.550 119.914 -0.253 0.000 2.383 42 V HA 0.400 4.526 4.120 0.011 0.000 0.275 42 V C 0.281 176.239 176.094 -0.227 0.000 1.036 42 V CA -0.309 61.841 62.300 -0.250 0.000 0.889 42 V CB 1.097 32.784 31.823 -0.227 0.000 0.985 42 V HN 0.870 nan 8.190 nan 0.000 0.459 43 E N 4.846 124.899 120.200 -0.244 0.000 2.221 43 E HA 0.421 4.777 4.350 0.011 0.000 0.268 43 E C 0.144 176.527 176.600 -0.361 0.000 0.933 43 E CA -0.494 55.742 56.400 -0.273 0.000 0.809 43 E CB 1.020 30.570 29.700 -0.250 0.000 1.190 43 E HN 0.808 nan 8.360 nan 0.000 0.406 44 N N 0.462 118.870 118.700 -0.487 0.000 1.170 44 N HA -0.310 4.436 4.740 0.011 0.000 0.121 44 N C 0.538 175.805 175.510 -0.404 0.000 0.786 44 N CA 1.090 53.711 53.050 -0.715 0.000 0.876 44 N CB -0.996 36.742 38.487 -1.250 0.000 1.094 44 N HN 0.382 nan 8.380 nan 0.000 0.586 45 L N 1.108 122.156 121.223 -0.291 0.000 2.121 45 L HA 0.155 4.502 4.340 0.011 0.000 0.200 45 L C 2.065 178.938 176.870 0.005 0.000 1.077 45 L CA 2.277 57.097 54.840 -0.034 0.000 0.766 45 L CB -0.505 41.622 42.059 0.114 0.000 0.931 45 L HN 0.895 nan 8.230 nan 0.000 0.452 46 C N -3.664 115.607 119.300 -0.048 0.000 3.226 46 C HA 0.380 4.846 4.460 0.011 0.000 0.258 46 C C 0.611 175.511 174.990 -0.150 0.000 1.688 46 C CA -0.669 58.250 59.018 -0.164 0.000 1.774 46 C CB -1.509 26.106 27.740 -0.209 0.000 3.167 46 C HN 0.280 nan 8.230 nan 0.000 0.509 47 T N 2.955 117.415 114.554 -0.157 0.000 2.933 47 T HA 0.276 4.632 4.350 0.011 0.000 0.263 47 T C 0.442 175.033 174.700 -0.182 0.000 0.925 47 T CA 0.567 62.584 62.100 -0.138 0.000 1.156 47 T CB -0.024 68.738 68.868 -0.176 0.000 0.916 47 T HN 0.421 nan 8.240 nan 0.000 0.601 48 V N 5.819 125.629 119.914 -0.173 0.000 2.488 48 V HA 0.328 4.455 4.120 0.011 0.000 0.277 48 V C 0.446 176.364 176.094 -0.293 0.000 1.046 48 V CA -0.402 61.708 62.300 -0.316 0.000 0.986 48 V CB 0.528 32.125 31.823 -0.377 0.000 0.989 48 V HN 0.732 nan 8.190 nan 0.000 0.475 49 I N 4.478 124.816 120.570 -0.386 0.000 2.439 49 I HA 0.342 4.518 4.170 0.011 0.000 0.285 49 I C -0.477 175.483 176.117 -0.260 0.000 1.021 49 I CA -0.328 60.849 61.300 -0.206 0.000 1.091 49 I CB 1.500 39.408 38.000 -0.154 0.000 1.242 49 I HN 0.546 nan 8.210 nan 0.000 0.439 50 W N 4.806 126.104 121.300 -0.003 0.000 2.365 50 W HA 0.429 5.094 4.660 0.009 0.000 0.316 50 W C 0.317 176.830 176.519 -0.010 0.000 1.164 50 W CA -0.231 57.146 57.345 0.055 0.000 1.204 50 W CB 2.015 31.571 29.460 0.160 0.000 1.213 50 W HN 0.335 nan 8.180 nan 0.000 0.539 51 T N 2.789 117.462 114.554 0.198 0.000 2.896 51 T HA 0.663 5.019 4.350 0.011 0.000 0.297 51 T C -1.606 173.188 174.700 0.156 0.000 1.108 51 T CA -0.172 61.904 62.100 -0.041 0.000 1.004 51 T CB 1.468 70.262 68.868 -0.124 0.000 1.159 51 T HN 0.464 nan 8.240 nan 0.000 0.499 52 W N 1.780 123.041 121.300 -0.064 0.000 2.937 52 W HA 0.637 5.303 4.660 0.011 0.000 0.360 52 W C -1.612 174.839 176.519 -0.113 0.000 1.215 52 W CA -0.894 56.401 57.345 -0.085 0.000 1.183 52 W CB 0.300 29.691 29.460 -0.115 0.000 1.458 52 W HN 0.464 nan 8.180 nan 0.000 0.574 53 N N 1.130 119.982 118.700 0.253 0.000 2.459 53 N HA 0.498 5.245 4.740 0.011 0.000 0.288 53 N C -2.632 173.056 175.510 0.297 0.000 1.186 53 N CA -1.550 51.593 53.050 0.155 0.000 0.917 53 N CB 1.355 39.893 38.487 0.085 0.000 1.219 53 N HN -0.038 nan 8.380 nan 0.000 0.525 54 P HA 0.041 nan 4.420 nan 0.000 0.269 54 P C -2.437 174.997 177.300 0.224 0.000 1.211 54 P CA -0.365 62.922 63.100 0.312 0.000 0.781 54 P CB -0.448 31.402 31.700 0.250 0.000 0.877 55 P HA -0.157 nan 4.420 nan 0.000 0.252 55 P C -0.190 177.182 177.300 0.120 0.000 1.136 55 P CA 1.260 64.448 63.100 0.147 0.000 0.778 55 P CB -0.120 31.676 31.700 0.160 0.000 0.722 56 E N 3.521 123.773 120.200 0.087 0.000 2.437 56 E HA 0.494 4.850 4.350 0.011 0.000 0.238 56 E C -0.757 175.873 176.600 0.050 0.000 0.969 56 E CA -0.577 55.863 56.400 0.067 0.000 0.759 56 E CB 0.789 30.526 29.700 0.062 0.000 1.283 56 E HN 0.522 nan 8.360 nan 0.000 0.416 57 G N 1.652 110.479 108.800 0.045 0.000 2.759 57 G HA2 0.656 4.623 3.960 0.011 0.000 0.297 57 G HA3 0.656 4.623 3.960 0.011 0.000 0.297 57 G C -1.328 173.597 174.900 0.042 0.000 1.434 57 G CA -0.024 45.105 45.100 0.049 0.000 0.980 57 G HN 0.467 nan 8.290 nan 0.000 0.531 58 A N 0.491 123.339 122.820 0.046 0.000 2.468 58 A HA 0.946 5.272 4.320 0.011 0.000 0.270 58 A C 1.073 178.681 177.584 0.040 0.000 1.217 58 A CA 0.476 52.535 52.037 0.037 0.000 0.908 58 A CB 1.276 20.295 19.000 0.032 0.000 1.423 58 A HN 1.817 nan 8.150 nan 0.000 0.459 59 S N -2.089 113.631 115.700 0.032 0.000 3.608 59 S HA 0.412 4.888 4.470 0.011 0.000 0.234 59 S C 0.829 175.446 174.600 0.028 0.000 1.077 59 S CA 1.042 59.261 58.200 0.032 0.000 0.827 59 S CB -0.606 62.610 63.200 0.026 0.000 0.964 59 S HN 1.883 nan 8.310 nan 0.000 0.547 60 S N 2.033 117.746 115.700 0.021 0.000 3.245 60 S HA -0.168 4.309 4.470 0.011 0.000 0.631 60 S C 0.202 174.812 174.600 0.016 0.000 2.821 60 S CA 0.922 59.131 58.200 0.016 0.000 3.266 60 S CB -1.244 61.965 63.200 0.015 0.000 0.314 60 S HN 0.716 nan 8.310 nan 0.000 1.621 61 N N -0.500 118.207 118.700 0.012 0.000 2.272 61 N HA 0.097 4.844 4.740 0.011 0.000 0.228 61 N C 0.435 175.953 175.510 0.014 0.000 1.206 61 N CA 0.635 53.693 53.050 0.013 0.000 0.855 61 N CB 0.161 38.651 38.487 0.006 0.000 1.248 61 N HN 0.804 nan 8.380 nan 0.000 0.476 62 c N 3.196 121.799 118.600 0.005 0.000 2.601 62 c HA 0.247 4.823 4.570 0.011 0.000 0.405 62 c C 1.402 175.512 174.090 0.033 0.000 1.441 62 c CA -0.555 55.773 56.329 -0.001 0.000 1.555 62 c CB -1.603 40.897 42.510 -0.016 0.000 2.450 62 c HN 0.322 nan 8.230 nan 0.000 0.614 63 S N 3.442 119.180 115.700 0.063 0.000 2.579 63 S HA 0.466 4.943 4.470 0.011 0.000 0.275 63 S C 0.372 175.080 174.600 0.180 0.000 1.345 63 S CA -0.035 58.254 58.200 0.148 0.000 1.031 63 S CB 0.362 63.720 63.200 0.263 0.000 0.892 63 S HN 2.038 nan 8.310 nan 0.000 0.529 64 L N 5.465 126.749 121.223 0.102 0.000 2.534 64 L HA 0.457 4.803 4.340 0.011 0.000 0.271 64 L C 0.067 176.820 176.870 -0.195 0.000 1.178 64 L CA 0.049 54.850 54.840 -0.065 0.000 0.907 64 L CB -0.741 41.283 42.059 -0.059 0.000 1.164 64 L HN 0.858 nan 8.230 nan 0.000 0.482 65 W N 3.659 124.574 121.300 -0.641 0.000 3.372 65 W HA 0.652 5.314 4.660 0.003 0.000 0.315 65 W C -1.821 174.353 176.519 -0.575 0.000 1.223 65 W CA -0.910 56.111 57.345 -0.539 0.000 1.202 65 W CB 2.130 31.465 29.460 -0.208 0.000 1.367 65 W HN 0.664 nan 8.180 nan 0.000 0.531 66 Y N 3.335 123.789 120.300 0.256 0.000 2.477 66 Y HA 0.555 5.111 4.550 0.009 0.000 0.347 66 Y C -0.793 175.260 175.900 0.256 0.000 0.981 66 Y CA -1.163 57.069 58.100 0.219 0.000 1.033 66 Y CB 2.569 41.206 38.460 0.295 0.000 1.245 66 Y HN 0.186 nan 8.280 nan 0.000 0.455 67 F N 2.459 122.490 119.950 0.136 0.000 2.561 67 F HA 0.729 5.261 4.527 0.009 0.000 0.313 67 F C -1.150 174.559 175.800 -0.152 0.000 1.126 67 F CA -0.533 57.466 58.000 -0.002 0.000 0.918 67 F CB 1.642 40.614 39.000 -0.047 0.000 1.199 67 F HN 0.414 nan 8.300 nan 0.000 0.444 68 S N 3.244 118.408 115.700 -0.892 0.000 2.571 68 S HA 0.542 5.019 4.470 0.011 0.000 0.284 68 S C -1.096 173.020 174.600 -0.806 0.000 1.128 68 S CA -0.770 57.002 58.200 -0.714 0.000 0.970 68 S CB 1.128 64.099 63.200 -0.381 0.000 1.039 68 S HN 0.865 nan 8.310 nan 0.000 0.485 69 H N 0.986 119.774 119.070 -0.471 0.000 2.523 69 H HA 0.641 5.205 4.556 0.012 0.000 0.317 69 H C -0.663 174.607 175.328 -0.097 0.000 1.511 69 H CA -0.566 55.320 56.048 -0.270 0.000 1.499 69 H CB 0.755 30.461 29.762 -0.092 0.000 1.742 69 H HN 0.614 nan 8.280 nan 0.000 0.750 70 F N -1.232 118.695 119.950 -0.039 0.000 2.790 70 F HA 0.381 4.915 4.527 0.012 0.000 0.386 70 F C 1.158 176.907 175.800 -0.084 0.000 1.206 70 F CA -0.853 57.084 58.000 -0.106 0.000 1.109 70 F CB 1.058 40.005 39.000 -0.088 0.000 1.469 70 F HN 0.711 nan 8.300 nan 0.000 0.513 75 D N 2.336 122.791 120.400 0.092 0.000 2.456 75 D HA 0.265 4.912 4.640 0.011 0.000 0.219 75 D C -1.074 175.171 176.300 -0.091 0.000 1.126 75 D CA 0.196 54.172 54.000 -0.039 0.000 0.890 75 D CB 0.504 41.177 40.800 -0.211 0.000 1.025 75 D HN 0.112 nan 8.370 nan 0.000 0.511 76 K N 2.691 123.060 120.400 -0.051 0.000 2.118 76 K HA 0.534 4.861 4.320 0.011 0.000 0.254 76 K C -0.084 176.427 176.600 -0.147 0.000 0.961 76 K CA -0.814 55.401 56.287 -0.121 0.000 0.876 76 K CB 2.137 34.685 32.500 0.079 0.000 1.077 76 K HN 0.191 nan 8.250 nan 0.000 0.440 77 K N 2.501 122.738 120.400 -0.271 0.000 2.569 77 K HA 0.295 4.622 4.320 0.011 0.000 0.259 77 K C -1.890 174.680 176.600 -0.051 0.000 0.932 77 K CA -0.577 55.642 56.287 -0.113 0.000 0.833 77 K CB 1.474 33.907 32.500 -0.111 0.000 1.340 77 K HN 0.722 nan 8.250 nan 0.000 0.429 78 I N 2.378 123.038 120.570 0.151 0.000 2.406 78 I HA 0.835 5.011 4.170 0.011 0.000 0.290 78 I C -1.502 174.777 176.117 0.269 0.000 0.999 78 I CA -0.258 61.224 61.300 0.302 0.000 1.124 78 I CB 1.647 39.904 38.000 0.428 0.000 1.289 78 I HN 0.792 nan 8.210 nan 0.000 0.441 79 A N 7.506 130.453 122.820 0.212 0.000 2.610 79 A HA 0.738 5.064 4.320 0.011 0.000 0.291 79 A C -2.714 174.691 177.584 -0.299 0.000 1.086 79 A CA -0.920 51.115 52.037 -0.004 0.000 0.677 79 A CB 1.429 20.451 19.000 0.037 0.000 1.278 79 A HN 0.533 nan 8.150 nan 0.000 0.414 80 P HA 0.061 nan 4.420 nan 0.000 0.221 80 P C 0.202 177.498 177.300 -0.005 0.000 1.155 80 P CA 0.755 63.481 63.100 -0.622 0.000 0.812 80 P CB 0.107 31.319 31.700 -0.814 0.000 0.801 81 E N 0.495 120.675 120.200 -0.034 0.000 2.442 81 E HA 0.046 4.402 4.350 0.011 0.000 0.262 81 E C 1.047 177.554 176.600 -0.154 0.000 1.004 81 E CA 0.599 56.954 56.400 -0.075 0.000 0.928 81 E CB -0.138 29.480 29.700 -0.137 0.000 0.937 81 E HN 0.127 nan 8.360 nan 0.000 0.446 82 T N 0.955 115.217 114.554 -0.486 0.000 3.324 82 T HA 0.126 4.483 4.350 0.011 0.000 0.250 82 T C 0.249 173.663 174.700 -2.142 0.000 1.059 82 T CA -0.452 60.843 62.100 -1.342 0.000 0.951 82 T CB -0.545 67.781 68.868 -0.904 0.000 1.030 82 T HN 0.480 nan 8.240 nan 0.000 0.576 83 R N -0.792 118.904 120.500 -1.340 0.000 2.710 83 R HA 0.677 5.024 4.340 0.011 0.000 0.270 83 R C -1.675 174.413 176.300 -0.353 0.000 1.021 83 R CA -1.249 54.328 56.100 -0.873 0.000 0.889 83 R CB 1.565 31.585 30.300 -0.467 0.000 1.243 83 R HN 0.126 nan 8.270 nan 0.000 0.464 84 R N 1.276 121.746 120.500 -0.051 0.000 2.533 84 R HA 0.279 4.626 4.340 0.011 0.000 0.288 84 R C -1.658 174.732 176.300 0.150 0.000 1.039 84 R CA -0.409 55.741 56.100 0.083 0.000 0.909 84 R CB 2.520 32.913 30.300 0.154 0.000 1.195 84 R HN 0.724 nan 8.270 nan 0.000 0.438 85 S N 5.214 120.956 115.700 0.070 0.000 2.433 85 S HA 0.527 5.004 4.470 0.011 0.000 0.310 85 S C -0.611 174.030 174.600 0.069 0.000 1.097 85 S CA -0.682 57.556 58.200 0.064 0.000 1.103 85 S CB 0.653 63.855 63.200 0.003 0.000 0.992 85 S HN 0.584 nan 8.310 nan 0.000 0.469 86 I N 3.611 124.247 120.570 0.111 0.000 2.608 86 I HA 0.497 4.673 4.170 0.011 0.000 0.295 86 I C -0.601 175.557 176.117 0.069 0.000 1.049 86 I CA -0.667 60.684 61.300 0.086 0.000 1.063 86 I CB 1.834 39.906 38.000 0.119 0.000 1.248 86 I HN 0.624 nan 8.210 nan 0.000 0.424 87 E N 6.431 126.666 120.200 0.058 0.000 2.109 87 E HA 0.539 4.896 4.350 0.011 0.000 0.278 87 E C -1.777 174.867 176.600 0.074 0.000 0.954 87 E CA -0.420 56.017 56.400 0.062 0.000 0.779 87 E CB 1.841 31.591 29.700 0.083 0.000 1.093 87 E HN 0.435 nan 8.360 nan 0.000 0.401 88 V N 5.480 125.430 119.914 0.059 0.000 3.000 88 V HA 0.422 4.548 4.120 0.011 0.000 0.300 88 V C -2.719 173.368 176.094 -0.010 0.000 1.251 88 V CA -2.007 60.338 62.300 0.075 0.000 0.972 88 V CB 2.362 34.288 31.823 0.172 0.000 1.065 88 V HN 0.612 nan 8.190 nan 0.000 0.431 89 P HA 0.342 nan 4.420 nan 0.000 0.271 89 P C -0.067 177.105 177.300 -0.214 0.000 1.233 89 P CA 0.020 63.080 63.100 -0.067 0.000 0.789 89 P CB 0.454 32.199 31.700 0.076 0.000 0.951 90 L N 1.324 122.249 121.223 -0.496 0.000 3.017 90 L HA 0.229 4.575 4.340 0.011 0.000 0.255 90 L C 0.753 177.567 176.870 -0.093 0.000 1.247 90 L CA 0.015 54.595 54.840 -0.434 0.000 1.038 90 L CB -0.417 41.132 42.059 -0.851 0.000 1.380 90 L HN 0.230 nan 8.230 nan 0.000 0.548 91 N N 0.349 119.073 118.700 0.041 0.000 2.575 91 N HA 0.018 4.764 4.740 0.011 0.000 0.192 91 N C 0.418 175.952 175.510 0.040 0.000 1.200 91 N CA 0.537 53.648 53.050 0.101 0.000 0.897 91 N CB 0.174 38.728 38.487 0.113 0.000 0.990 91 N HN 0.377 nan 8.380 nan 0.000 0.449 92 E N -0.579 119.621 120.200 -0.000 0.000 2.425 92 E HA 0.315 4.672 4.350 0.011 0.000 0.272 92 E C -0.784 175.794 176.600 -0.037 0.000 1.061 92 E CA -0.658 55.732 56.400 -0.016 0.000 0.877 92 E CB 1.968 31.655 29.700 -0.022 0.000 1.590 92 E HN -0.103 nan 8.360 nan 0.000 0.462 93 R N 0.626 121.100 120.500 -0.043 0.000 2.532 93 R HA 0.652 4.998 4.340 0.011 0.000 0.272 93 R C -0.318 175.936 176.300 -0.077 0.000 1.032 93 R CA -0.290 55.784 56.100 -0.044 0.000 1.089 93 R CB 0.567 30.846 30.300 -0.034 0.000 1.098 93 R HN 0.451 nan 8.270 nan 0.000 0.526 94 I N -0.481 120.067 120.570 -0.036 0.000 2.586 94 I HA 0.375 4.552 4.170 0.011 0.000 0.288 94 I C -1.308 174.860 176.117 0.086 0.000 1.147 94 I CA -0.926 60.321 61.300 -0.088 0.000 1.047 94 I CB 1.913 39.938 38.000 0.040 0.000 1.244 94 I HN 0.434 nan 8.210 nan 0.000 0.429 95 c N 5.996 124.524 118.600 -0.120 0.000 2.345 95 c HA 0.670 5.247 4.570 0.011 0.000 0.323 95 c C -0.051 173.955 174.090 -0.141 0.000 1.276 95 c CA -0.457 55.861 56.329 -0.018 0.000 1.543 95 c CB 1.243 43.722 42.510 -0.051 0.000 2.211 95 c HN 0.685 nan 8.230 nan 0.000 0.493 96 L N 3.913 124.941 121.223 -0.326 0.000 2.289 96 L HA 0.447 4.793 4.340 0.011 0.000 0.285 96 L C -0.188 176.503 176.870 -0.298 0.000 1.049 96 L CA 0.492 54.986 54.840 -0.576 0.000 0.804 96 L CB 0.925 42.053 42.059 -1.552 0.000 1.195 96 L HN 0.691 nan 8.230 nan 0.000 0.428 97 Q N 3.420 123.104 119.800 -0.193 0.000 2.309 97 Q HA 0.726 5.072 4.340 0.011 0.000 0.264 97 Q C -1.481 174.386 176.000 -0.221 0.000 1.008 97 Q CA -0.860 54.869 55.803 -0.123 0.000 0.853 97 Q CB 2.751 31.507 28.738 0.030 0.000 1.314 97 Q HN 0.441 nan 8.270 nan 0.000 0.448 98 V N 0.990 120.758 119.914 -0.244 0.000 2.623 98 V HA 0.706 4.832 4.120 0.011 0.000 0.304 98 V C 0.103 176.068 176.094 -0.215 0.000 1.054 98 V CA -0.755 61.328 62.300 -0.362 0.000 0.882 98 V CB 1.580 32.942 31.823 -0.769 0.000 1.002 98 V HN 0.908 nan 8.190 nan 0.000 0.424 99 G N 2.406 111.164 108.800 -0.070 0.000 2.795 99 G HA2 0.789 4.755 3.960 0.011 0.000 0.267 99 G HA3 0.789 4.755 3.960 0.011 0.000 0.267 99 G C -0.747 174.198 174.900 0.074 0.000 1.362 99 G CA -0.721 44.389 45.100 0.017 0.000 1.048 99 G HN 0.714 nan 8.290 nan 0.000 0.547 100 S N -0.623 115.127 115.700 0.082 0.000 2.566 100 S HA 0.602 5.078 4.470 0.011 0.000 0.273 100 S C -0.789 173.841 174.600 0.050 0.000 1.157 100 S CA -0.714 57.557 58.200 0.119 0.000 0.938 100 S CB 2.122 65.407 63.200 0.143 0.000 1.087 100 S HN 0.885 nan 8.310 nan 0.000 0.474 101 Q N 0.390 120.218 119.800 0.047 0.000 2.721 101 Q HA 0.845 5.192 4.340 0.011 0.000 0.359 101 Q C -1.091 174.907 176.000 -0.004 0.000 0.707 101 Q CA -0.648 55.153 55.803 -0.003 0.000 0.900 101 Q CB 0.168 28.874 28.738 -0.053 0.000 1.200 101 Q HN 0.662 nan 8.270 nan 0.000 0.504 113 L N 5.356 126.582 121.223 0.005 0.000 2.334 113 L HA 0.918 5.265 4.340 0.011 0.000 0.276 113 L C 0.127 176.980 176.870 -0.028 0.000 1.014 113 L CA -1.249 53.588 54.840 -0.005 0.000 0.815 113 L CB 1.858 43.944 42.059 0.045 0.000 1.268 113 L HN 0.680 nan 8.230 nan 0.000 0.428 114 V N 2.188 122.060 119.914 -0.070 0.000 2.459 114 V HA 0.507 4.633 4.120 0.011 0.000 0.295 114 V C -0.283 175.773 176.094 -0.064 0.000 1.029 114 V CA -0.776 61.484 62.300 -0.066 0.000 0.874 114 V CB 1.651 33.416 31.823 -0.096 0.000 0.985 114 V HN 0.743 nan 8.190 nan 0.000 0.438 115 E N 3.400 123.587 120.200 -0.022 0.000 2.182 115 E HA 0.538 4.895 4.350 0.011 0.000 0.258 115 E C -1.119 175.510 176.600 0.049 0.000 0.879 115 E CA -0.804 55.593 56.400 -0.005 0.000 0.754 115 E CB 1.571 31.270 29.700 -0.002 0.000 1.162 115 E HN 0.576 nan 8.360 nan 0.000 0.419 116 K N 2.787 123.256 120.400 0.114 0.000 2.259 116 K HA 0.544 4.870 4.320 0.011 0.000 0.252 116 K C -1.682 175.144 176.600 0.377 0.000 0.936 116 K CA -0.370 56.049 56.287 0.221 0.000 0.810 116 K CB 1.341 34.006 32.500 0.275 0.000 1.143 116 K HN 0.523 nan 8.250 nan 0.000 0.427 117 c N 3.109 121.867 118.600 0.264 0.000 2.898 117 c HA 0.632 5.208 4.570 0.011 0.000 0.304 117 c C -0.780 173.386 174.090 0.126 0.000 1.237 117 c CA -1.164 55.320 56.329 0.257 0.000 1.529 117 c CB 0.898 43.485 42.510 0.128 0.000 2.021 117 c HN 0.831 nan 8.230 nan 0.000 0.474 118 I N 1.600 122.221 120.570 0.085 0.000 2.562 118 I HA 0.637 4.814 4.170 0.011 0.000 0.301 118 I C -0.128 175.972 176.117 -0.027 0.000 1.003 118 I CA 0.515 61.793 61.300 -0.036 0.000 1.127 118 I CB 1.842 39.745 38.000 -0.162 0.000 1.304 118 I HN 0.813 nan 8.210 nan 0.000 0.446 119 S N 6.625 122.300 115.700 -0.042 0.000 2.566 119 S HA 0.697 5.173 4.470 0.011 0.000 0.298 119 S C -2.612 171.963 174.600 -0.041 0.000 1.083 119 S CA -1.045 57.135 58.200 -0.034 0.000 0.978 119 S CB 1.505 64.693 63.200 -0.020 0.000 1.073 119 S HN 0.530 nan 8.310 nan 0.000 0.491 120 P HA 0.484 nan 4.420 nan 0.000 0.279 120 P C -2.815 174.495 177.300 0.016 0.000 1.252 120 P CA -1.453 61.651 63.100 0.006 0.000 0.811 120 P CB -0.513 31.209 31.700 0.038 0.000 1.035 121 P HA 0.500 nan 4.420 nan 0.000 0.296 121 P C -0.594 176.718 177.300 0.020 0.000 1.306 121 P CA -0.003 63.107 63.100 0.017 0.000 0.818 121 P CB 0.916 32.621 31.700 0.009 0.000 0.969 122 E N 0.650 120.856 120.200 0.009 0.000 2.410 122 E HA 0.773 5.130 4.350 0.011 0.000 0.269 122 E C -0.481 176.120 176.600 0.002 0.000 0.937 122 E CA -0.616 55.790 56.400 0.009 0.000 0.793 122 E CB 1.928 31.634 29.700 0.010 0.000 1.314 122 E HN 0.727 nan 8.360 nan 0.000 0.447 126 E N 0.611 120.818 120.200 0.012 0.000 2.333 126 E HA 0.144 4.500 4.350 0.011 0.000 0.198 126 E C 1.503 178.113 176.600 0.017 0.000 1.007 126 E CA 2.011 58.420 56.400 0.014 0.000 0.845 126 E CB -0.814 28.893 29.700 0.012 0.000 0.766 126 E HN 1.294 nan 8.360 nan 0.000 0.507 127 S N -0.444 115.265 115.700 0.015 0.000 3.983 127 S HA 0.668 5.145 4.470 0.011 0.000 0.194 127 S C 0.179 174.795 174.600 0.026 0.000 1.464 127 S CA 0.041 58.253 58.200 0.021 0.000 1.021 127 S CB -0.277 62.929 63.200 0.010 0.000 1.424 127 S HN 0.990 nan 8.310 nan 0.000 0.473 128 A N 1.381 124.215 122.820 0.023 0.000 2.572 128 A HA 0.729 5.056 4.320 0.011 0.000 0.295 128 A C -0.116 177.456 177.584 -0.020 0.000 1.072 128 A CA -0.730 51.306 52.037 -0.001 0.000 0.691 128 A CB 1.142 20.137 19.000 -0.009 0.000 1.291 128 A HN 1.325 nan 8.150 nan 0.000 0.404 129 V N -0.540 119.316 119.914 -0.097 0.000 2.572 129 V HA 0.704 4.830 4.120 0.011 0.000 0.291 129 V C 0.441 176.519 176.094 -0.026 0.000 1.039 129 V CA 0.781 63.004 62.300 -0.128 0.000 1.055 129 V CB 0.020 31.605 31.823 -0.396 0.000 0.969 129 V HN 1.627 nan 8.190 nan 0.000 0.482 130 T N 2.462 117.035 114.554 0.031 0.000 2.907 130 T HA 0.648 5.005 4.350 0.011 0.000 0.284 130 T C 0.751 175.519 174.700 0.113 0.000 1.004 130 T CA 0.312 62.446 62.100 0.057 0.000 1.063 130 T CB 0.670 69.564 68.868 0.043 0.000 0.992 130 T HN 2.369 nan 8.240 nan 0.000 0.483 131 E N 0.262 120.530 120.200 0.114 0.000 2.389 131 E HA -0.064 4.293 4.350 0.011 0.000 0.243 131 E C 0.254 176.978 176.600 0.206 0.000 1.154 131 E CA 0.805 57.297 56.400 0.154 0.000 0.723 131 E CB -2.577 27.230 29.700 0.179 0.000 1.261 131 E HN 1.568 nan 8.360 nan 0.000 0.390 132 L N 0.698 122.026 121.223 0.176 0.000 2.500 132 L HA 0.455 4.801 4.340 0.011 0.000 0.272 132 L C 0.372 177.354 176.870 0.186 0.000 1.149 132 L CA 0.891 55.854 54.840 0.205 0.000 0.897 132 L CB 1.255 43.365 42.059 0.086 0.000 1.178 132 L HN 0.579 nan 8.230 nan 0.000 0.473 133 Q N 5.539 125.476 119.800 0.228 0.000 2.359 133 Q HA 0.479 4.826 4.340 0.011 0.000 0.274 133 Q C -1.915 174.202 176.000 0.196 0.000 1.074 133 Q CA -0.593 55.317 55.803 0.179 0.000 0.810 133 Q CB 2.059 30.887 28.738 0.150 0.000 1.342 133 Q HN 0.749 nan 8.270 nan 0.000 0.427 134 c N 2.902 121.595 118.600 0.155 0.000 2.779 134 c HA 0.768 5.345 4.570 0.011 0.000 0.314 134 c C -0.434 173.718 174.090 0.103 0.000 1.231 134 c CA -0.596 55.822 56.329 0.149 0.000 1.652 134 c CB 1.173 43.769 42.510 0.144 0.000 2.198 134 c HN 0.801 nan 8.230 nan 0.000 0.483 135 I N 1.223 121.857 120.570 0.107 0.000 2.571 135 I HA 0.233 4.409 4.170 0.011 0.000 0.289 135 I C -1.171 175.020 176.117 0.123 0.000 1.115 135 I CA -0.189 61.158 61.300 0.079 0.000 1.045 135 I CB 1.387 39.403 38.000 0.028 0.000 1.238 135 I HN 0.634 nan 8.210 nan 0.000 0.424 136 W N 7.009 128.225 121.300 -0.141 0.000 2.585 136 W HA 0.208 4.874 4.660 0.011 0.000 0.337 136 W C 0.194 176.557 176.519 -0.259 0.000 1.226 136 W CA -0.327 56.898 57.345 -0.199 0.000 1.463 136 W CB -0.235 29.125 29.460 -0.167 0.000 1.458 136 W HN 0.437 nan 8.180 nan 0.000 0.458 137 H N 5.673 124.592 119.070 -0.252 0.000 2.819 137 H HA -0.064 4.499 4.556 0.011 0.000 0.303 137 H C 1.369 176.413 175.328 -0.474 0.000 1.058 137 H CA 0.551 56.311 56.048 -0.480 0.000 1.471 137 H CB 0.557 29.751 29.762 -0.946 0.000 1.480 137 H HN 0.519 nan 8.280 nan 0.000 0.517 138 N N 3.666 122.213 118.700 -0.255 0.000 2.644 138 N HA -0.264 4.482 4.740 0.011 0.000 0.248 138 N C -0.015 175.278 175.510 -0.362 0.000 1.150 138 N CA 0.551 53.519 53.050 -0.137 0.000 0.727 138 N CB -0.539 37.939 38.487 -0.014 0.000 1.091 138 N HN 0.746 nan 8.380 nan 0.000 0.556 139 L N -2.660 118.060 121.223 -0.840 0.000 4.179 139 L HA -0.321 4.026 4.340 0.011 0.000 0.418 139 L C 0.987 177.619 176.870 -0.397 0.000 1.168 139 L CA 0.754 54.744 54.840 -1.417 0.000 0.972 139 L CB -2.189 39.136 42.059 -1.223 0.000 2.005 139 L HN 0.229 nan 8.230 nan 0.000 0.935 140 S N -1.860 113.781 115.700 -0.099 0.000 2.591 140 S HA 0.240 4.716 4.470 0.011 0.000 0.235 140 S C 0.053 174.860 174.600 0.344 0.000 1.074 140 S CA 0.885 59.188 58.200 0.171 0.000 0.925 140 S CB 0.365 63.691 63.200 0.211 0.000 0.818 140 S HN 0.535 nan 8.310 nan 0.000 0.535 141 Y N -0.166 120.263 120.300 0.215 0.000 2.588 141 Y HA 0.818 5.374 4.550 0.011 0.000 0.343 141 Y C -0.874 175.033 175.900 0.012 0.000 1.065 141 Y CA -1.762 56.366 58.100 0.046 0.000 1.038 141 Y CB 0.872 39.313 38.460 -0.031 0.000 1.297 141 Y HN -0.007 nan 8.280 nan 0.000 0.467 142 M N 3.350 122.745 119.600 -0.342 0.000 2.300 142 M HA 0.451 4.938 4.480 0.011 0.000 0.348 142 M C -1.170 174.973 176.300 -0.261 0.000 1.151 142 M CA -0.380 54.611 55.300 -0.514 0.000 1.046 142 M CB 1.249 33.121 32.600 -1.213 0.000 1.647 142 M HN 0.732 nan 8.290 nan 0.000 0.451 143 K N 4.999 125.395 120.400 -0.006 0.000 2.572 143 K HA 0.483 4.809 4.320 0.011 0.000 0.244 143 K C -2.085 174.669 176.600 0.256 0.000 0.965 143 K CA -0.550 55.841 56.287 0.173 0.000 0.943 143 K CB 0.660 33.222 32.500 0.104 0.000 1.154 143 K HN 0.859 nan 8.250 nan 0.000 0.447 144 c N 2.378 121.181 118.600 0.338 0.000 2.358 144 c HA 0.678 5.255 4.570 0.011 0.000 0.342 144 c C 0.071 174.387 174.090 0.376 0.000 1.234 144 c CA -0.620 55.932 56.329 0.371 0.000 1.969 144 c CB 0.716 43.482 42.510 0.426 0.000 2.346 144 c HN 0.876 nan 8.230 nan 0.000 0.525 145 S N 1.223 117.126 115.700 0.339 0.000 2.595 145 S HA 0.921 5.397 4.470 0.011 0.000 0.281 145 S C -1.301 173.524 174.600 0.375 0.000 1.117 145 S CA -0.666 57.620 58.200 0.143 0.000 0.873 145 S CB 1.389 64.683 63.200 0.157 0.000 1.108 145 S HN 1.095 nan 8.310 nan 0.000 0.477 146 W N 0.191 121.590 121.300 0.166 0.000 3.025 146 W HA 0.803 5.469 4.660 0.011 0.000 0.343 146 W C -2.391 174.185 176.519 0.095 0.000 1.246 146 W CA -1.281 56.128 57.345 0.106 0.000 1.178 146 W CB 0.437 29.851 29.460 -0.077 0.000 1.463 146 W HN 0.666 nan 8.180 nan 0.000 0.578 147 L N 1.617 122.954 121.223 0.190 0.000 2.331 147 L HA 0.666 5.013 4.340 0.011 0.000 0.268 147 L C -1.983 174.905 176.870 0.030 0.000 1.015 147 L CA -2.216 52.614 54.840 -0.018 0.000 0.807 147 L CB 1.641 43.624 42.059 -0.127 0.000 1.293 147 L HN 0.114 nan 8.230 nan 0.000 0.451 148 P HA 0.149 nan 4.420 nan 0.000 0.275 148 P C -0.685 176.631 177.300 0.027 0.000 1.266 148 P CA -0.350 62.755 63.100 0.008 0.000 0.793 148 P CB 0.503 32.239 31.700 0.060 0.000 1.074 149 G N -0.896 107.935 108.800 0.051 0.000 2.377 149 G HA2 0.560 4.527 3.960 0.011 0.000 0.299 149 G HA3 0.560 4.527 3.960 0.011 0.000 0.299 149 G C 0.083 175.003 174.900 0.033 0.000 1.150 149 G CA -0.284 44.837 45.100 0.036 0.000 0.847 149 G HN 0.607 nan 8.290 nan 0.000 0.501 155 D N 0.373 120.755 120.400 -0.030 0.000 2.389 155 D HA 0.587 5.233 4.640 0.011 0.000 0.256 155 D C -0.386 175.870 176.300 -0.073 0.000 1.239 155 D CA 0.274 54.258 54.000 -0.026 0.000 0.925 155 D CB 1.022 41.823 40.800 0.002 0.000 1.145 155 D HN 0.504 nan 8.370 nan 0.000 0.542 156 T N -1.065 113.393 114.554 -0.160 0.000 2.896 156 T HA 0.620 4.976 4.350 0.011 0.000 0.297 156 T C -1.171 173.281 174.700 -0.414 0.000 1.108 156 T CA -0.836 61.102 62.100 -0.270 0.000 1.004 156 T CB 1.728 70.382 68.868 -0.357 0.000 1.159 156 T HN 0.160 nan 8.240 nan 0.000 0.499 157 N N 1.581 120.069 118.700 -0.354 0.000 2.405 157 N HA 0.456 5.202 4.740 0.011 0.000 0.299 157 N C -1.458 173.837 175.510 -0.360 0.000 1.075 157 N CA -0.334 52.555 53.050 -0.268 0.000 0.884 157 N CB 1.034 39.477 38.487 -0.074 0.000 1.194 157 N HN 0.598 nan 8.380 nan 0.000 0.491 158 Y N -0.165 120.184 120.300 0.082 0.000 2.420 158 Y HA 0.445 5.001 4.550 0.011 0.000 0.334 158 Y C 0.633 176.591 175.900 0.097 0.000 1.094 158 Y CA -0.495 57.656 58.100 0.085 0.000 1.126 158 Y CB 1.685 40.285 38.460 0.234 0.000 1.217 158 Y HN 0.234 nan 8.280 nan 0.000 0.462 159 T N 4.089 118.737 114.554 0.156 0.000 2.861 159 T HA 0.503 4.859 4.350 0.011 0.000 0.287 159 T C -1.344 173.270 174.700 -0.143 0.000 1.003 159 T CA -0.661 61.430 62.100 -0.016 0.000 0.977 159 T CB 1.198 69.999 68.868 -0.113 0.000 0.996 159 T HN 0.548 nan 8.240 nan 0.000 0.448 160 L N 3.729 124.830 121.223 -0.204 0.000 2.322 160 L HA 0.698 5.045 4.340 0.011 0.000 0.281 160 L C -1.591 175.099 176.870 -0.301 0.000 1.014 160 L CA -0.638 54.089 54.840 -0.188 0.000 0.815 160 L CB 0.710 42.748 42.059 -0.035 0.000 1.247 160 L HN 0.643 nan 8.230 nan 0.000 0.421 161 Y N 3.958 124.224 120.300 -0.056 0.000 2.528 161 Y HA 0.616 5.173 4.550 0.011 0.000 0.335 161 Y C -0.736 175.149 175.900 -0.025 0.000 1.093 161 Y CA -0.473 57.578 58.100 -0.081 0.000 1.134 161 Y CB 1.748 40.142 38.460 -0.110 0.000 1.253 161 Y HN 0.555 nan 8.280 nan 0.000 0.478 162 Y N -1.103 119.189 120.300 -0.013 0.000 2.544 162 Y HA 0.651 5.207 4.550 0.011 0.000 0.342 162 Y C -1.793 174.118 175.900 0.019 0.000 1.062 162 Y CA -2.178 55.872 58.100 -0.082 0.000 1.023 162 Y CB 1.373 39.531 38.460 -0.503 0.000 1.308 162 Y HN 0.759 nan 8.280 nan 0.000 0.457 163 W N 4.133 125.436 121.300 0.004 0.000 3.083 163 W HA 0.696 5.361 4.660 0.009 0.000 0.333 163 W C -1.685 174.844 176.519 0.017 0.000 1.217 163 W CA -0.584 56.673 57.345 -0.147 0.000 1.170 163 W CB 1.629 30.993 29.460 -0.159 0.000 1.437 163 W HN 1.034 nan 8.180 nan 0.000 0.557 164 H N -0.636 117.653 119.070 -1.301 0.000 2.883 164 H HA 0.582 5.144 4.556 0.010 0.000 0.277 164 H C 1.090 175.328 175.328 -1.816 0.000 1.451 164 H CA -0.303 54.932 56.048 -1.356 0.000 1.157 164 H CB 0.018 29.472 29.762 -0.513 0.000 1.851 164 H HN 0.449 nan 8.280 nan 0.000 0.566 165 R N 0.675 120.773 120.500 -0.669 0.000 2.133 165 R HA -0.081 4.266 4.340 0.011 0.000 0.247 165 R C 1.303 177.460 176.300 -0.239 0.000 1.151 165 R CA 2.169 58.048 56.100 -0.368 0.000 0.971 165 R CB -1.756 28.482 30.300 -0.103 0.000 0.866 165 R HN 1.012 nan 8.270 nan 0.000 0.447 166 S N -0.580 115.027 115.700 -0.155 0.000 2.222 166 S HA 0.663 5.139 4.470 0.011 0.000 0.173 166 S C -0.473 174.015 174.600 -0.186 0.000 1.466 166 S CA -0.656 57.496 58.200 -0.079 0.000 1.184 166 S CB -0.154 63.067 63.200 0.035 0.000 1.168 166 S HN 0.330 nan 8.310 nan 0.000 0.475 167 L N 1.465 122.512 121.223 -0.293 0.000 2.611 167 L HA 0.390 4.736 4.340 0.011 0.000 0.263 167 L C 0.725 177.568 176.870 -0.045 0.000 0.969 167 L CA -0.435 54.216 54.840 -0.315 0.000 0.894 167 L CB 2.106 43.677 42.059 -0.813 0.000 1.229 167 L HN 0.320 nan 8.230 nan 0.000 0.416 168 E N 2.280 122.502 120.200 0.037 0.000 2.331 168 E HA -0.092 4.264 4.350 0.011 0.000 0.199 168 E C 0.554 177.219 176.600 0.109 0.000 1.008 168 E CA 1.491 57.946 56.400 0.091 0.000 0.843 168 E CB 0.249 29.999 29.700 0.084 0.000 0.761 168 E HN 0.533 nan 8.360 nan 0.000 0.507 169 K N -0.361 120.107 120.400 0.113 0.000 2.508 169 K HA 0.497 4.823 4.320 0.011 0.000 0.260 169 K C -0.482 176.146 176.600 0.048 0.000 0.949 169 K CA -0.492 55.865 56.287 0.118 0.000 0.834 169 K CB 0.442 33.052 32.500 0.183 0.000 1.365 169 K HN 0.108 nan 8.250 nan 0.000 0.437 170 I N 3.642 124.249 120.570 0.063 0.000 2.668 170 I HA 0.110 4.286 4.170 0.011 0.000 0.285 170 I C -0.018 176.116 176.117 0.030 0.000 1.168 170 I CA -0.302 61.007 61.300 0.015 0.000 1.424 170 I CB 0.140 38.118 38.000 -0.037 0.000 1.377 170 I HN 0.560 nan 8.210 nan 0.000 0.560 171 H N 5.113 123.937 119.070 -0.410 0.000 2.479 171 H HA 0.327 4.890 4.556 0.011 0.000 0.335 171 H C -0.337 174.651 175.328 -0.566 0.000 1.142 171 H CA -0.774 54.941 56.048 -0.555 0.000 1.234 171 H CB 1.160 30.438 29.762 -0.807 0.000 1.503 171 H HN 0.526 nan 8.280 nan 0.000 0.510 172 Q N 1.787 121.487 119.800 -0.165 0.000 2.257 172 Q HA 0.308 4.654 4.340 0.011 0.000 0.255 172 Q C -0.560 175.385 176.000 -0.092 0.000 0.920 172 Q CA -0.650 55.005 55.803 -0.246 0.000 0.927 172 Q CB 1.132 29.713 28.738 -0.261 0.000 1.229 172 Q HN 0.680 nan 8.270 nan 0.000 0.433 173 c N 3.862 122.454 118.600 -0.014 0.000 2.593 173 c HA 0.498 5.074 4.570 0.011 0.000 0.409 173 c C 1.222 175.370 174.090 0.098 0.000 1.304 173 c CA 0.798 57.231 56.329 0.173 0.000 2.007 173 c CB -0.013 42.643 42.510 0.243 0.000 2.614 173 c HN 1.065 nan 8.230 nan 0.000 0.585 174 E N 2.748 123.028 120.200 0.134 0.000 2.399 174 E HA 0.119 4.475 4.350 0.011 0.000 0.205 174 E C 0.579 177.246 176.600 0.112 0.000 0.906 174 E CA 0.066 56.522 56.400 0.092 0.000 0.998 174 E CB -0.207 29.534 29.700 0.068 0.000 1.002 174 E HN 0.811 nan 8.360 nan 0.000 0.501 175 N N 2.532 121.322 118.700 0.150 0.000 3.050 175 N HA 0.131 4.877 4.740 0.011 0.000 0.289 175 N C 0.263 175.886 175.510 0.188 0.000 1.209 175 N CA -0.100 53.039 53.050 0.148 0.000 1.154 175 N CB 0.162 38.733 38.487 0.139 0.000 1.444 175 N HN 0.651 nan 8.380 nan 0.000 0.529 176 I N -0.946 119.707 120.570 0.139 0.000 2.823 176 I HA 0.547 4.723 4.170 0.011 0.000 0.290 176 I C -0.063 176.126 176.117 0.120 0.000 1.091 176 I CA -0.458 60.891 61.300 0.082 0.000 1.365 176 I CB 0.151 38.192 38.000 0.068 0.000 1.427 176 I HN 0.083 nan 8.210 nan 0.000 0.583 177 F N 2.584 122.515 119.950 -0.032 0.000 2.685 177 F HA 0.809 5.343 4.527 0.011 0.000 0.315 177 F C -1.062 174.640 175.800 -0.163 0.000 1.126 177 F CA -1.143 56.807 58.000 -0.083 0.000 0.950 177 F CB 1.297 40.252 39.000 -0.075 0.000 1.360 177 F HN 0.409 nan 8.300 nan 0.000 0.469 178 R N 0.845 121.423 120.500 0.130 0.000 2.514 178 R HA 0.600 4.946 4.340 0.011 0.000 0.296 178 R C -1.332 175.010 176.300 0.071 0.000 1.012 178 R CA -0.487 55.570 56.100 -0.071 0.000 0.897 178 R CB 1.316 31.482 30.300 -0.223 0.000 1.184 178 R HN 1.063 nan 8.270 nan 0.000 0.440 179 E N 1.113 121.377 120.200 0.107 0.000 2.267 179 E HA 0.529 4.885 4.350 0.011 0.000 0.248 179 E C 0.737 177.417 176.600 0.133 0.000 0.899 179 E CA -0.460 56.005 56.400 0.108 0.000 0.764 179 E CB 1.051 30.820 29.700 0.114 0.000 1.227 179 E HN 0.834 nan 8.360 nan 0.000 0.421 180 G N 0.993 109.832 108.800 0.065 0.000 2.629 180 G HA2 -0.247 3.720 3.960 0.011 0.000 0.313 180 G HA3 -0.247 3.720 3.960 0.011 0.000 0.313 180 G C 1.590 176.505 174.900 0.026 0.000 1.217 180 G CA 1.955 47.095 45.100 0.066 0.000 0.994 180 G HN 1.871 nan 8.290 nan 0.000 0.549 181 Q N -0.915 118.910 119.800 0.042 0.000 2.482 181 Q HA 0.474 4.820 4.340 0.011 0.000 0.209 181 Q C 0.927 176.828 176.000 -0.164 0.000 0.961 181 Q CA 1.571 57.326 55.803 -0.081 0.000 0.945 181 Q CB -0.202 28.444 28.738 -0.153 0.000 1.012 181 Q HN 0.751 nan 8.270 nan 0.000 0.515 182 Y N -1.151 119.113 120.300 -0.060 0.000 2.361 182 Y HA 0.613 5.170 4.550 0.011 0.000 0.332 182 Y C -0.293 175.386 175.900 -0.368 0.000 1.101 182 Y CA -1.773 56.267 58.100 -0.100 0.000 1.137 182 Y CB 1.384 39.810 38.460 -0.056 0.000 1.207 182 Y HN 0.239 nan 8.280 nan 0.000 0.463 183 F N 0.872 120.486 119.950 -0.560 0.000 2.480 183 F HA 0.786 5.319 4.527 0.011 0.000 0.329 183 F C 0.560 175.325 175.800 -1.726 0.000 1.091 183 F CA -0.915 56.486 58.000 -0.998 0.000 0.972 183 F CB 1.943 40.337 39.000 -1.010 0.000 1.150 183 F HN 0.528 nan 8.300 nan 0.000 0.467 184 G N 0.333 108.175 108.800 -1.597 0.000 2.608 184 G HA2 0.559 4.525 3.960 0.011 0.000 0.291 184 G HA3 0.559 4.525 3.960 0.011 0.000 0.291 184 G C -2.245 171.973 174.900 -1.135 0.000 1.425 184 G CA -0.666 43.364 45.100 -1.782 0.000 0.787 184 G HN 0.857 nan 8.290 nan 0.000 0.484 185 c N -0.888 117.548 118.600 -0.274 0.000 3.171 185 c HA 0.902 5.479 4.570 0.011 0.000 0.308 185 c C -0.379 173.996 174.090 0.474 0.000 1.334 185 c CA -0.315 56.148 56.329 0.224 0.000 1.473 185 c CB 1.608 44.336 42.510 0.364 0.000 1.866 185 c HN 0.797 nan 8.230 nan 0.000 0.465 186 S N 1.454 117.398 115.700 0.406 0.000 2.736 186 S HA 0.735 5.211 4.470 0.011 0.000 0.285 186 S C -1.107 173.661 174.600 0.280 0.000 1.163 186 S CA -0.374 57.996 58.200 0.283 0.000 1.025 186 S CB 0.707 64.000 63.200 0.154 0.000 1.030 186 S HN 0.553 nan 8.310 nan 0.000 0.486 187 F N 0.032 120.031 119.950 0.081 0.000 2.522 187 F HA 0.660 5.194 4.527 0.010 0.000 0.324 187 F C -0.018 175.821 175.800 0.065 0.000 1.077 187 F CA -1.315 56.688 58.000 0.005 0.000 0.944 187 F CB 0.474 39.327 39.000 -0.246 0.000 1.175 187 F HN 0.229 nan 8.300 nan 0.000 0.468 188 D N 1.875 122.400 120.400 0.208 0.000 2.414 188 D HA 0.367 5.013 4.640 0.011 0.000 0.242 188 D C -1.053 175.349 176.300 0.170 0.000 1.129 188 D CA 0.482 54.596 54.000 0.190 0.000 0.885 188 D CB 1.739 42.653 40.800 0.190 0.000 1.198 188 D HN 0.642 nan 8.370 nan 0.000 0.437 189 L N 1.941 123.253 121.223 0.148 0.000 2.753 189 L HA 0.173 4.520 4.340 0.011 0.000 0.259 189 L C -0.866 176.172 176.870 0.279 0.000 0.958 189 L CA -0.244 54.645 54.840 0.081 0.000 0.955 189 L CB 1.596 43.489 42.059 -0.276 0.000 1.317 189 L HN 0.342 nan 8.230 nan 0.000 0.436 190 T N 0.791 115.484 114.554 0.232 0.000 2.829 190 T HA 0.890 5.246 4.350 0.011 0.000 0.280 190 T C 0.281 175.124 174.700 0.239 0.000 0.999 190 T CA -0.168 62.087 62.100 0.258 0.000 0.983 190 T CB 1.539 70.502 68.868 0.159 0.000 0.968 190 T HN 0.724 nan 8.240 nan 0.000 0.446 201 S N -0.353 115.345 115.700 -0.003 0.000 2.632 201 S HA 0.566 5.042 4.470 0.011 0.000 0.267 201 S C -0.277 174.327 174.600 0.006 0.000 1.276 201 S CA 0.408 58.617 58.200 0.014 0.000 0.998 201 S CB 0.767 64.008 63.200 0.068 0.000 0.953 201 S HN 1.486 nan 8.310 nan 0.000 0.547 202 V N 2.850 122.789 119.914 0.040 0.000 2.656 202 V HA 0.506 4.632 4.120 0.011 0.000 0.307 202 V C -1.171 175.046 176.094 0.205 0.000 1.051 202 V CA -0.563 61.806 62.300 0.115 0.000 0.893 202 V CB 1.905 33.766 31.823 0.063 0.000 0.999 202 V HN 1.001 nan 8.190 nan 0.000 0.426 203 Q N 5.357 125.338 119.800 0.302 0.000 2.271 203 Q HA 0.636 4.983 4.340 0.011 0.000 0.258 203 Q C -1.224 174.952 176.000 0.294 0.000 0.936 203 Q CA -0.292 55.698 55.803 0.311 0.000 0.909 203 Q CB 2.476 31.440 28.738 0.376 0.000 1.253 203 Q HN 0.670 nan 8.270 nan 0.000 0.440 204 I N 3.602 124.319 120.570 0.246 0.000 2.466 204 I HA 0.420 4.596 4.170 0.011 0.000 0.289 204 I C -0.729 175.447 176.117 0.098 0.000 1.026 204 I CA -0.613 60.804 61.300 0.195 0.000 1.078 204 I CB 1.610 39.733 38.000 0.206 0.000 1.249 204 I HN 0.640 nan 8.210 nan 0.000 0.429 205 M N 7.224 126.823 119.600 -0.003 0.000 2.501 205 M HA 0.820 5.307 4.480 0.011 0.000 0.293 205 M C -2.033 174.129 176.300 -0.229 0.000 1.192 205 M CA -0.726 54.413 55.300 -0.269 0.000 0.886 205 M CB 2.439 34.699 32.600 -0.567 0.000 1.710 205 M HN 0.255 nan 8.290 nan 0.000 0.457 206 V N 3.494 123.176 119.914 -0.388 0.000 2.638 206 V HA 0.799 4.925 4.120 0.011 0.000 0.306 206 V C -1.122 174.783 176.094 -0.314 0.000 1.052 206 V CA -0.180 61.878 62.300 -0.403 0.000 0.885 206 V CB 2.018 33.321 31.823 -0.866 0.000 0.999 206 V HN 1.121 nan 8.190 nan 0.000 0.424 207 K N 3.097 123.422 120.400 -0.125 0.000 1.956 207 K HA 0.872 5.199 4.320 0.011 0.000 0.245 207 K C -0.449 176.182 176.600 0.052 0.000 1.015 207 K CA -0.166 56.090 56.287 -0.052 0.000 0.864 207 K CB 1.050 33.516 32.500 -0.056 0.000 1.570 207 K HN 0.589 nan 8.250 nan 0.000 0.577 208 D N -0.368 120.041 120.400 0.016 0.000 2.252 208 D HA 0.235 4.881 4.640 0.011 0.000 0.245 208 D C 0.168 176.465 176.300 -0.004 0.000 1.009 208 D CA -0.717 53.268 54.000 -0.026 0.000 0.870 208 D CB 1.050 41.803 40.800 -0.080 0.000 1.251 208 D HN 0.639 nan 8.370 nan 0.000 0.460 209 N N -0.548 118.143 118.700 -0.015 0.000 2.258 209 N HA -0.002 4.744 4.740 0.011 0.000 0.187 209 N C 0.950 176.457 175.510 -0.006 0.000 1.012 209 N CA 1.239 54.293 53.050 0.007 0.000 0.870 209 N CB 0.140 38.625 38.487 -0.004 0.000 0.977 209 N HN 0.600 nan 8.380 nan 0.000 0.434 210 A N 0.256 123.059 122.820 -0.029 0.000 3.204 210 A HA 0.579 4.905 4.320 0.011 0.000 0.327 210 A C 0.962 178.528 177.584 -0.032 0.000 0.998 210 A CA -0.097 51.923 52.037 -0.028 0.000 0.891 210 A CB -0.231 18.749 19.000 -0.032 0.000 1.061 210 A HN 0.282 nan 8.150 nan 0.000 0.478 211 G N 0.983 109.766 108.800 -0.027 0.000 2.698 211 G HA2 -0.009 3.958 3.960 0.011 0.000 0.337 211 G HA3 -0.009 3.958 3.960 0.011 0.000 0.337 211 G C 1.520 176.401 174.900 -0.031 0.000 1.286 211 G CA 3.014 48.097 45.100 -0.029 0.000 1.000 211 G HN 2.169 nan 8.290 nan 0.000 0.547 212 K N -1.899 118.485 120.400 -0.028 0.000 7.382 212 K HA -0.267 4.059 4.320 0.011 0.000 0.476 212 K C 1.770 178.357 176.600 -0.021 0.000 0.371 212 K CA 3.262 59.533 56.287 -0.026 0.000 1.942 212 K CB -2.264 30.215 32.500 -0.036 0.000 0.717 212 K HN 2.508 nan 8.250 nan 0.000 0.835 213 I N -1.830 118.727 120.570 -0.022 0.000 2.437 213 I HA 0.748 4.925 4.170 0.011 0.000 0.298 213 I C 0.520 176.629 176.117 -0.013 0.000 0.984 213 I CA -0.466 60.828 61.300 -0.010 0.000 1.214 213 I CB 1.795 39.800 38.000 0.009 0.000 1.365 213 I HN 0.634 nan 8.210 nan 0.000 0.469 214 K N 5.752 126.149 120.400 -0.006 0.000 2.395 214 K HA 0.335 4.662 4.320 0.011 0.000 0.283 214 K C -2.618 173.965 176.600 -0.028 0.000 1.068 214 K CA -1.207 55.078 56.287 -0.002 0.000 1.039 214 K CB -1.254 31.254 32.500 0.013 0.000 0.924 214 K HN 0.604 nan 8.250 nan 0.000 0.468 215 P HA 0.024 nan 4.420 nan 0.000 0.267 215 P C -0.277 176.899 177.300 -0.207 0.000 1.195 215 P CA -0.011 62.980 63.100 -0.182 0.000 0.773 215 P CB 0.814 32.386 31.700 -0.212 0.000 0.837 216 S N 1.645 117.112 115.700 -0.388 0.000 2.594 216 S HA 0.659 5.136 4.470 0.011 0.000 0.296 216 S C -1.204 173.156 174.600 -0.400 0.000 1.124 216 S CA -0.577 57.469 58.200 -0.257 0.000 1.011 216 S CB -0.131 62.950 63.200 -0.197 0.000 1.016 216 S HN 0.131 nan 8.310 nan 0.000 0.485 217 F N 3.067 122.999 119.950 -0.030 0.000 2.509 217 F HA 0.644 5.177 4.527 0.011 0.000 0.334 217 F C 0.613 176.425 175.800 0.020 0.000 1.060 217 F CA -0.802 57.197 58.000 -0.003 0.000 0.997 217 F CB 1.619 40.622 39.000 0.005 0.000 1.271 217 F HN 0.626 nan 8.300 nan 0.000 0.488 218 N N 0.566 119.419 118.700 0.254 0.000 2.666 218 N HA 0.407 5.153 4.740 0.011 0.000 0.260 218 N C -1.974 173.646 175.510 0.183 0.000 1.077 218 N CA -0.284 52.871 53.050 0.176 0.000 1.026 218 N CB 1.211 39.777 38.487 0.131 0.000 1.653 218 N HN 0.457 nan 8.380 nan 0.000 0.533 219 I N 2.899 123.562 120.570 0.154 0.000 2.362 219 I HA 0.401 4.577 4.170 0.011 0.000 0.289 219 I C -0.492 175.694 176.117 0.116 0.000 0.994 219 I CA -1.040 60.347 61.300 0.144 0.000 1.158 219 I CB 1.670 39.747 38.000 0.129 0.000 1.315 219 I HN 0.173 nan 8.210 nan 0.000 0.451 220 V N 8.736 128.715 119.914 0.109 0.000 2.347 220 V HA 0.202 4.328 4.120 0.011 0.000 0.280 220 V C -1.595 174.534 176.094 0.058 0.000 1.021 220 V CA -1.293 61.054 62.300 0.079 0.000 0.847 220 V CB 1.305 33.168 31.823 0.067 0.000 0.990 220 V HN 0.593 nan 8.190 nan 0.000 0.444 221 P HA -0.111 nan 4.420 nan 0.000 0.217 221 P C 1.231 178.569 177.300 0.063 0.000 1.148 221 P CA 0.903 64.041 63.100 0.063 0.000 0.828 221 P CB 0.188 31.929 31.700 0.068 0.000 0.783 222 L N -3.301 117.966 121.223 0.074 0.000 4.892 222 L HA -0.179 4.168 4.340 0.011 0.000 0.403 222 L C 0.470 177.509 176.870 0.281 0.000 0.913 222 L CA 1.852 56.758 54.840 0.112 0.000 1.653 222 L CB -2.423 39.623 42.059 -0.021 0.000 1.780 222 L HN 0.048 nan 8.230 nan 0.000 0.597 223 T N -2.710 111.980 114.554 0.226 0.000 3.040 223 T HA 0.444 4.801 4.350 0.011 0.000 0.266 223 T C 0.577 175.426 174.700 0.248 0.000 1.005 223 T CA 0.483 62.757 62.100 0.290 0.000 0.906 223 T CB 0.317 69.276 68.868 0.151 0.000 1.082 223 T HN 0.589 nan 8.240 nan 0.000 0.531 224 S N 0.681 116.480 115.700 0.165 0.000 2.810 224 S HA 0.671 5.148 4.470 0.011 0.000 0.315 224 S C -0.380 174.262 174.600 0.070 0.000 1.138 224 S CA -0.996 57.255 58.200 0.085 0.000 0.889 224 S CB 1.465 64.694 63.200 0.048 0.000 1.236 224 S HN 0.026 nan 8.310 nan 0.000 0.548 225 R N -1.230 119.273 120.500 0.005 0.000 3.641 225 R HA -0.098 4.248 4.340 0.011 0.000 0.286 225 R C -0.907 175.386 176.300 -0.012 0.000 1.153 225 R CA 0.507 56.605 56.100 -0.004 0.000 0.775 225 R CB -3.150 27.176 30.300 0.043 0.000 1.215 225 R HN 0.594 nan 8.270 nan 0.000 0.474 226 V N 1.049 120.903 119.914 -0.100 0.000 2.333 226 V HA 0.284 4.410 4.120 0.011 0.000 0.274 226 V C 0.763 176.662 176.094 -0.325 0.000 1.028 226 V CA -0.537 61.639 62.300 -0.206 0.000 0.851 226 V CB 1.915 33.511 31.823 -0.377 0.000 1.000 226 V HN 0.096 nan 8.190 nan 0.000 0.456 227 K N 7.165 127.353 120.400 -0.354 0.000 2.334 227 K HA 0.476 4.803 4.320 0.011 0.000 0.265 227 K C -2.715 173.648 176.600 -0.394 0.000 1.039 227 K CA -1.909 54.129 56.287 -0.415 0.000 0.920 227 K CB 1.580 33.786 32.500 -0.489 0.000 1.160 227 K HN 0.364 nan 8.250 nan 0.000 0.451 228 P HA 0.058 nan 4.420 nan 0.000 0.272 228 P C -0.781 176.402 177.300 -0.196 0.000 1.230 228 P CA -0.342 62.534 63.100 -0.373 0.000 0.788 228 P CB 0.584 31.819 31.700 -0.774 0.000 0.949 229 D N 1.458 121.827 120.400 -0.051 0.000 2.361 229 D HA 0.138 4.784 4.640 0.011 0.000 0.239 229 D C -1.942 174.319 176.300 -0.066 0.000 1.200 229 D CA -1.016 52.976 54.000 -0.013 0.000 0.915 229 D CB -0.598 40.248 40.800 0.076 0.000 1.170 229 D HN 0.280 nan 8.370 nan 0.000 0.444 230 P HA 0.200 nan 4.420 nan 0.000 0.275 230 P C -2.589 174.539 177.300 -0.287 0.000 1.228 230 P CA -1.115 61.888 63.100 -0.162 0.000 0.786 230 P CB 0.391 32.008 31.700 -0.138 0.000 0.927 231 P HA 0.213 nan 4.420 nan 0.000 0.279 231 P C -0.691 176.356 177.300 -0.422 0.000 1.282 231 P CA 0.009 62.994 63.100 -0.193 0.000 0.788 231 P CB 0.776 32.469 31.700 -0.012 0.000 1.139 232 H N -0.457 118.719 119.070 0.177 0.000 2.744 232 H HA 0.378 4.940 4.556 0.011 0.000 0.339 232 H C 0.051 175.499 175.328 0.201 0.000 1.004 232 H CA -0.684 55.454 56.048 0.149 0.000 1.257 232 H CB 1.068 30.899 29.762 0.116 0.000 1.552 232 H HN 0.269 nan 8.280 nan 0.000 0.522 233 I N 3.203 123.927 120.570 0.256 0.000 2.598 233 I HA -0.099 4.078 4.170 0.011 0.000 0.284 233 I C 1.334 177.563 176.117 0.187 0.000 1.140 233 I CA 0.181 61.626 61.300 0.241 0.000 1.420 233 I CB 0.745 38.844 38.000 0.165 0.000 1.387 233 I HN 0.383 nan 8.210 nan 0.000 0.553 234 K N 4.785 125.280 120.400 0.159 0.000 2.308 234 K HA 0.158 4.484 4.320 0.011 0.000 0.197 234 K C 0.024 176.660 176.600 0.060 0.000 1.049 234 K CA 0.551 56.893 56.287 0.091 0.000 0.991 234 K CB 0.103 32.638 32.500 0.058 0.000 0.836 234 K HN 0.878 nan 8.250 nan 0.000 0.500 235 N N -0.647 118.091 118.700 0.063 0.000 3.521 235 N HA 0.027 4.773 4.740 0.011 0.000 0.228 235 N C -1.778 173.756 175.510 0.039 0.000 1.328 235 N CA -0.574 52.501 53.050 0.042 0.000 0.907 235 N CB 0.602 39.100 38.487 0.018 0.000 1.487 235 N HN -0.275 nan 8.380 nan 0.000 0.503 236 L N 1.288 122.525 121.223 0.024 0.000 2.346 236 L HA 0.728 5.074 4.340 0.011 0.000 0.274 236 L C 0.184 177.042 176.870 -0.019 0.000 1.007 236 L CA -0.388 54.447 54.840 -0.008 0.000 0.818 236 L CB 1.349 43.403 42.059 -0.009 0.000 1.284 236 L HN 0.949 nan 8.230 nan 0.000 0.424 237 S N 1.263 116.919 115.700 -0.074 0.000 2.579 237 S HA 0.796 5.272 4.470 0.011 0.000 0.272 237 S C -1.129 173.386 174.600 -0.142 0.000 1.141 237 S CA -0.671 57.507 58.200 -0.037 0.000 0.843 237 S CB 1.616 64.801 63.200 -0.025 0.000 1.122 237 S HN 0.151 nan 8.310 nan 0.000 0.468 238 F N -0.171 119.808 119.950 0.049 0.000 2.538 238 F HA 0.748 5.281 4.527 0.011 0.000 0.325 238 F C 0.899 176.725 175.800 0.043 0.000 1.066 238 F CA 0.470 58.508 58.000 0.064 0.000 0.946 238 F CB 1.907 40.925 39.000 0.029 0.000 1.199 238 F HN 1.086 nan 8.300 nan 0.000 0.473 239 H N 0.003 119.258 119.070 0.309 0.000 3.277 239 H HA 0.462 5.024 4.556 0.011 0.000 0.329 239 H C 0.195 175.630 175.328 0.178 0.000 1.034 239 H CA -0.783 55.366 56.048 0.169 0.000 1.530 239 H CB 0.453 30.252 29.762 0.062 0.000 1.837 239 H HN 1.297 nan 8.280 nan 0.000 0.493 240 N N 0.542 119.315 118.700 0.123 0.000 2.716 240 N HA 0.158 4.904 4.740 0.011 0.000 0.250 240 N C 1.325 176.900 175.510 0.108 0.000 1.033 240 N CA 2.766 55.866 53.050 0.083 0.000 0.727 240 N CB -2.570 35.951 38.487 0.056 0.000 0.950 240 N HN 2.651 nan 8.380 nan 0.000 0.541 241 D N -2.678 117.832 120.400 0.184 0.000 3.059 241 D HA -0.100 4.547 4.640 0.011 0.000 0.208 241 D C -0.359 176.098 176.300 0.260 0.000 1.079 241 D CA 0.765 54.898 54.000 0.221 0.000 0.986 241 D CB -2.149 38.698 40.800 0.078 0.000 1.090 241 D HN 1.030 nan 8.370 nan 0.000 0.428 242 D N 0.049 120.584 120.400 0.226 0.000 2.329 242 D HA 0.529 5.176 4.640 0.011 0.000 0.232 242 D C 0.190 176.430 176.300 -0.100 0.000 1.088 242 D CA -0.428 53.586 54.000 0.023 0.000 0.835 242 D CB 1.673 42.476 40.800 0.004 0.000 1.078 242 D HN 0.556 nan 8.370 nan 0.000 0.495 243 L N 3.674 124.659 121.223 -0.397 0.000 2.331 243 L HA 0.222 4.568 4.340 0.011 0.000 0.278 243 L C -1.331 175.203 176.870 -0.560 0.000 1.106 243 L CA -0.091 54.319 54.840 -0.717 0.000 0.824 243 L CB 0.164 41.771 42.059 -0.754 0.000 1.142 243 L HN 0.231 nan 8.230 nan 0.000 0.443 244 Y N 3.946 124.000 120.300 -0.408 0.000 2.352 244 Y HA 0.592 5.148 4.550 0.011 0.000 0.339 244 Y C -0.276 175.511 175.900 -0.188 0.000 0.992 244 Y CA -0.732 57.208 58.100 -0.266 0.000 1.100 244 Y CB 1.965 40.305 38.460 -0.200 0.000 1.192 244 Y HN 0.284 nan 8.280 nan 0.000 0.458 245 V N 4.166 124.087 119.914 0.011 0.000 2.448 245 V HA 0.369 4.496 4.120 0.011 0.000 0.295 245 V C -0.701 175.483 176.094 0.150 0.000 1.025 245 V CA -0.832 61.541 62.300 0.120 0.000 0.859 245 V CB 1.593 33.547 31.823 0.218 0.000 0.988 245 V HN 0.726 nan 8.190 nan 0.000 0.431 246 Q N 4.855 124.718 119.800 0.105 0.000 2.309 246 Q HA 0.502 4.849 4.340 0.011 0.000 0.270 246 Q C -1.459 174.584 176.000 0.072 0.000 1.023 246 Q CA -0.691 55.080 55.803 -0.054 0.000 0.758 246 Q CB 1.850 30.540 28.738 -0.080 0.000 1.247 246 Q HN 0.823 nan 8.270 nan 0.000 0.455 247 W N 2.206 123.499 121.300 -0.012 0.000 2.850 247 W HA 0.651 5.317 4.660 0.010 0.000 0.349 247 W C -1.186 175.349 176.519 0.026 0.000 1.133 247 W CA -1.070 56.283 57.345 0.013 0.000 1.117 247 W CB 0.833 30.291 29.460 -0.002 0.000 1.442 247 W HN 0.494 nan 8.180 nan 0.000 0.575 248 E N 2.082 122.486 120.200 0.339 0.000 2.145 248 E HA 0.232 4.588 4.350 0.011 0.000 0.270 248 E C -0.339 176.515 176.600 0.424 0.000 0.906 248 E CA -0.720 55.832 56.400 0.254 0.000 0.761 248 E CB 0.639 30.465 29.700 0.209 0.000 1.116 248 E HN 0.376 nan 8.360 nan 0.000 0.408 249 N N 4.612 123.531 118.700 0.366 0.000 2.416 249 N HA 0.124 4.871 4.740 0.011 0.000 0.246 249 N C -2.230 173.463 175.510 0.304 0.000 1.260 249 N CA -0.833 52.448 53.050 0.384 0.000 0.897 249 N CB 0.174 38.880 38.487 0.366 0.000 1.110 249 N HN 0.436 nan 8.380 nan 0.000 0.439 250 P HA -0.003 nan 4.420 nan 0.000 0.269 250 P C 0.679 178.134 177.300 0.258 0.000 1.217 250 P CA 0.248 63.507 63.100 0.265 0.000 0.783 250 P CB 0.284 32.126 31.700 0.237 0.000 0.898 251 Q N 2.593 122.503 119.800 0.184 0.000 1.978 251 Q HA -0.229 4.117 4.340 0.011 0.000 0.211 251 Q C 1.284 177.303 176.000 0.031 0.000 1.013 251 Q CA 2.278 58.138 55.803 0.095 0.000 0.869 251 Q CB -1.727 27.044 28.738 0.055 0.000 0.953 251 Q HN 0.649 nan 8.270 nan 0.000 0.415 252 N N -0.193 118.455 118.700 -0.088 0.000 2.466 252 N HA 0.324 5.071 4.740 0.011 0.000 0.251 252 N C -1.370 173.762 175.510 -0.629 0.000 1.164 252 N CA 0.055 52.903 53.050 -0.336 0.000 0.888 252 N CB 0.008 38.208 38.487 -0.478 0.000 1.177 252 N HN 0.443 nan 8.380 nan 0.000 0.498 253 F N 0.666 120.618 119.950 0.003 0.000 2.569 253 F HA 0.495 5.029 4.527 0.011 0.000 0.312 253 F C 0.311 176.151 175.800 0.068 0.000 1.109 253 F CA -1.387 56.631 58.000 0.030 0.000 0.919 253 F CB 1.553 40.559 39.000 0.009 0.000 1.211 253 F HN -0.139 nan 8.300 nan 0.000 0.446 254 I N -0.365 120.363 120.570 0.263 0.000 2.385 254 I HA 0.400 4.577 4.170 0.011 0.000 0.294 254 I C 1.129 177.382 176.117 0.226 0.000 0.988 254 I CA -0.568 60.847 61.300 0.192 0.000 1.265 254 I CB 1.748 39.821 38.000 0.121 0.000 1.388 254 I HN 0.722 nan 8.210 nan 0.000 0.480 255 S N 5.021 120.856 115.700 0.224 0.000 2.389 255 S HA -0.340 4.136 4.470 0.011 0.000 0.231 255 S C 1.919 176.655 174.600 0.227 0.000 1.052 255 S CA 1.753 60.132 58.200 0.298 0.000 1.053 255 S CB -0.679 62.666 63.200 0.242 0.000 0.886 255 S HN 0.909 nan 8.310 nan 0.000 0.456 256 R N 0.598 121.193 120.500 0.159 0.000 2.185 256 R HA -0.136 4.211 4.340 0.011 0.000 0.247 256 R C 1.371 177.734 176.300 0.105 0.000 1.159 256 R CA 1.874 58.044 56.100 0.117 0.000 0.988 256 R CB -0.888 29.464 30.300 0.087 0.000 0.871 256 R HN 0.595 nan 8.270 nan 0.000 0.458 257 c N 0.320 119.000 118.600 0.133 0.000 2.791 257 c HA 0.383 4.960 4.570 0.011 0.000 0.270 257 c C 0.638 174.764 174.090 0.060 0.000 1.257 257 c CA -0.613 55.802 56.329 0.145 0.000 1.699 257 c CB -0.746 41.944 42.510 0.300 0.000 1.904 257 c HN 0.284 nan 8.230 nan 0.000 0.603 258 L N -0.842 120.364 121.223 -0.029 0.000 2.313 258 L HA 0.661 5.008 4.340 0.011 0.000 0.268 258 L C -0.685 175.946 176.870 -0.398 0.000 1.010 258 L CA -0.614 54.064 54.840 -0.268 0.000 0.814 258 L CB 1.286 43.138 42.059 -0.345 0.000 1.304 258 L HN 0.004 nan 8.230 nan 0.000 0.441 259 F N 0.302 119.824 119.950 -0.714 0.000 2.569 259 F HA 0.586 5.119 4.527 0.011 0.000 0.312 259 F C -1.285 174.217 175.800 -0.497 0.000 1.109 259 F CA -0.555 57.127 58.000 -0.529 0.000 0.919 259 F CB 1.432 40.241 39.000 -0.318 0.000 1.211 259 F HN 0.160 nan 8.300 nan 0.000 0.446 260 Y N 2.673 122.815 120.300 -0.263 0.000 2.509 260 Y HA 0.521 5.078 4.550 0.011 0.000 0.341 260 Y C -0.597 175.249 175.900 -0.089 0.000 1.038 260 Y CA -0.980 57.053 58.100 -0.111 0.000 1.089 260 Y CB 1.876 40.193 38.460 -0.238 0.000 1.241 260 Y HN 0.535 nan 8.280 nan 0.000 0.468 261 E N 1.669 121.874 120.200 0.009 0.000 2.246 261 E HA 0.629 4.985 4.350 0.011 0.000 0.266 261 E C -2.042 174.447 176.600 -0.185 0.000 0.880 261 E CA -0.670 55.598 56.400 -0.220 0.000 0.762 261 E CB 1.643 31.043 29.700 -0.500 0.000 1.180 261 E HN 0.495 nan 8.360 nan 0.000 0.416 262 V N 4.339 124.153 119.914 -0.166 0.000 2.459 262 V HA 0.334 4.461 4.120 0.011 0.000 0.295 262 V C -0.314 175.818 176.094 0.062 0.000 1.029 262 V CA -0.720 61.563 62.300 -0.027 0.000 0.874 262 V CB 1.408 33.237 31.823 0.010 0.000 0.985 262 V HN 0.756 nan 8.190 nan 0.000 0.438 263 E N 4.127 124.323 120.200 -0.007 0.000 2.207 263 E HA 0.832 5.188 4.350 0.011 0.000 0.270 263 E C -1.568 174.980 176.600 -0.087 0.000 0.927 263 E CA -0.829 55.494 56.400 -0.128 0.000 0.799 263 E CB 2.387 31.853 29.700 -0.390 0.000 1.172 263 E HN 0.347 nan 8.360 nan 0.000 0.404 264 V N 1.622 121.498 119.914 -0.063 0.000 2.733 264 V HA 0.440 4.567 4.120 0.011 0.000 0.306 264 V C -0.830 175.194 176.094 -0.116 0.000 1.084 264 V CA -0.971 61.306 62.300 -0.037 0.000 0.905 264 V CB 1.597 33.485 31.823 0.109 0.000 1.010 264 V HN 0.811 nan 8.190 nan 0.000 0.424 265 N N 2.940 121.549 118.700 -0.151 0.000 2.258 265 N HA 0.487 5.233 4.740 0.011 0.000 0.299 265 N C -1.105 174.341 175.510 -0.106 0.000 1.047 265 N CA -0.724 52.200 53.050 -0.209 0.000 0.814 265 N CB 2.237 40.506 38.487 -0.364 0.000 1.413 265 N HN 0.748 nan 8.380 nan 0.000 0.478 270 E N 2.069 122.286 120.200 0.029 0.000 2.398 270 E HA 0.548 4.904 4.350 0.011 0.000 0.263 270 E C -0.939 175.701 176.600 0.067 0.000 1.046 270 E CA 0.156 56.594 56.400 0.063 0.000 0.908 270 E CB 0.595 30.372 29.700 0.128 0.000 0.963 270 E HN 0.445 nan 8.360 nan 0.000 0.431 271 T N 2.071 116.665 114.554 0.066 0.000 3.223 271 T HA 0.128 4.484 4.350 0.011 0.000 0.334 271 T C -1.356 173.361 174.700 0.028 0.000 0.940 271 T CA -0.753 61.379 62.100 0.053 0.000 1.272 271 T CB -0.061 68.816 68.868 0.015 0.000 0.982 271 T HN 0.365 nan 8.240 nan 0.000 0.512 272 H N 2.350 121.369 119.070 -0.085 0.000 3.205 272 H HA 0.266 4.828 4.556 0.011 0.000 0.262 272 H C 0.680 175.918 175.328 -0.150 0.000 1.333 272 H CA 0.189 56.165 56.048 -0.120 0.000 1.499 272 H CB -0.188 29.498 29.762 -0.127 0.000 1.609 272 H HN 0.465 nan 8.280 nan 0.000 0.498 273 N N 1.472 120.109 118.700 -0.105 0.000 2.509 273 N HA 0.465 5.211 4.740 0.011 0.000 0.287 273 N C -1.031 174.275 175.510 -0.341 0.000 1.121 273 N CA -0.599 52.310 53.050 -0.234 0.000 0.977 273 N CB 2.062 40.442 38.487 -0.179 0.000 1.167 273 N HN 0.151 nan 8.380 nan 0.000 0.476 274 V N 3.074 122.619 119.914 -0.615 0.000 2.817 274 V HA 0.480 4.606 4.120 0.011 0.000 0.303 274 V C -1.689 173.904 176.094 -0.835 0.000 1.151 274 V CA -0.490 61.475 62.300 -0.558 0.000 0.929 274 V CB 1.098 32.705 31.823 -0.360 0.000 1.030 274 V HN 0.514 nan 8.190 nan 0.000 0.427 275 F N 5.145 124.889 119.950 -0.344 0.000 2.575 275 F HA 0.731 5.265 4.527 0.011 0.000 0.330 275 F C -0.964 174.479 175.800 -0.595 0.000 1.056 275 F CA -0.791 57.008 58.000 -0.334 0.000 0.964 275 F CB 1.868 40.773 39.000 -0.157 0.000 1.258 275 F HN 0.354 nan 8.300 nan 0.000 0.484 276 Y N 0.977 121.318 120.300 0.069 0.000 2.326 276 Y HA 0.550 5.106 4.550 0.011 0.000 0.329 276 Y C -0.667 175.111 175.900 -0.204 0.000 0.973 276 Y CA -1.038 57.045 58.100 -0.029 0.000 1.162 276 Y CB 1.882 40.457 38.460 0.192 0.000 1.147 276 Y HN 0.334 nan 8.280 nan 0.000 0.456 277 V N 4.620 124.346 119.914 -0.313 0.000 2.384 277 V HA 0.236 4.363 4.120 0.011 0.000 0.287 277 V C 0.568 176.371 176.094 -0.484 0.000 1.020 277 V CA -0.366 61.742 62.300 -0.320 0.000 0.850 277 V CB 1.921 33.520 31.823 -0.375 0.000 0.987 277 V HN 0.894 nan 8.190 nan 0.000 0.436 278 Q N 4.952 124.613 119.800 -0.233 0.000 2.079 278 Q HA -0.022 4.325 4.340 0.011 0.000 0.200 278 Q C 0.554 176.570 176.000 0.026 0.000 0.974 278 Q CA 2.009 57.761 55.803 -0.084 0.000 0.840 278 Q CB 0.180 28.994 28.738 0.126 0.000 0.898 278 Q HN 0.890 nan 8.270 nan 0.000 0.430 279 E N -1.954 118.302 120.200 0.092 0.000 2.308 279 E HA 0.613 4.970 4.350 0.011 0.000 0.275 279 E C -1.539 175.171 176.600 0.184 0.000 0.890 279 E CA -0.455 56.050 56.400 0.174 0.000 0.754 279 E CB 1.504 31.283 29.700 0.131 0.000 1.207 279 E HN 0.063 nan 8.360 nan 0.000 0.426 280 A N 4.047 126.995 122.820 0.214 0.000 3.041 280 A HA 0.220 4.547 4.320 0.011 0.000 0.307 280 A C -0.061 177.520 177.584 -0.005 0.000 1.116 280 A CA -0.663 51.428 52.037 0.089 0.000 1.001 280 A CB -0.075 18.907 19.000 -0.029 0.000 1.112 280 A HN 0.464 nan 8.150 nan 0.000 0.556 281 K N -0.146 120.278 120.400 0.040 0.000 2.511 281 K HA 0.030 4.356 4.320 0.011 0.000 0.280 281 K C -0.345 176.239 176.600 -0.026 0.000 1.008 281 K CA 0.336 56.628 56.287 0.009 0.000 1.050 281 K CB 0.509 33.028 32.500 0.031 0.000 0.889 281 K HN 0.444 nan 8.250 nan 0.000 0.484 282 c N 4.409 122.974 118.600 -0.058 0.000 2.264 282 c HA 0.226 4.802 4.570 0.011 0.000 0.322 282 c C -0.025 174.036 174.090 -0.048 0.000 1.210 282 c CA -0.273 56.009 56.329 -0.079 0.000 1.539 282 c CB -0.648 41.771 42.510 -0.151 0.000 2.167 282 c HN 0.857 nan 8.230 nan 0.000 0.463 283 E N 4.280 124.466 120.200 -0.023 0.000 3.909 283 E HA 0.239 4.595 4.350 0.011 0.000 0.236 283 E C -1.126 175.462 176.600 -0.021 0.000 1.222 283 E CA 0.034 56.421 56.400 -0.022 0.000 1.205 283 E CB 0.068 29.762 29.700 -0.010 0.000 1.249 283 E HN 0.826 nan 8.360 nan 0.000 0.411 284 N N 2.028 120.696 118.700 -0.053 0.000 2.664 284 N HA 0.197 4.943 4.740 0.011 0.000 0.257 284 N C -2.438 172.987 175.510 -0.141 0.000 1.108 284 N CA -1.293 51.687 53.050 -0.118 0.000 0.822 284 N CB 1.534 39.875 38.487 -0.243 0.000 1.199 284 N HN 0.101 nan 8.380 nan 0.000 0.529 285 P HA 0.058 nan 4.420 nan 0.000 0.258 285 P C 0.027 177.266 177.300 -0.102 0.000 1.559 285 P CA 0.522 63.566 63.100 -0.093 0.000 0.855 285 P CB 0.674 32.334 31.700 -0.066 0.000 1.594 286 E N -0.600 119.516 120.200 -0.141 0.000 2.399 286 E HA 0.070 4.426 4.350 0.011 0.000 0.206 286 E C 0.828 177.331 176.600 -0.161 0.000 0.812 286 E CA 0.265 56.586 56.400 -0.133 0.000 1.138 286 E CB 0.354 29.977 29.700 -0.129 0.000 1.140 286 E HN 0.206 nan 8.360 nan 0.000 0.536 287 F N 1.884 121.681 119.950 -0.256 0.000 2.730 287 F HA 0.452 4.986 4.527 0.011 0.000 0.295 287 F C 0.230 175.905 175.800 -0.209 0.000 1.143 287 F CA -0.191 57.642 58.000 -0.279 0.000 1.367 287 F CB -0.086 38.599 39.000 -0.525 0.000 0.970 287 F HN -0.106 nan 8.300 nan 0.000 0.514 288 E N -0.693 119.417 120.200 -0.150 0.000 2.458 288 E HA 0.586 4.942 4.350 0.011 0.000 0.278 288 E C -0.721 175.833 176.600 -0.077 0.000 1.004 288 E CA -1.005 55.334 56.400 -0.103 0.000 0.823 288 E CB 1.930 31.565 29.700 -0.108 0.000 1.396 288 E HN 0.460 nan 8.360 nan 0.000 0.463 289 R N 0.599 121.063 120.500 -0.061 0.000 2.541 289 R HA 0.520 4.866 4.340 0.011 0.000 0.254 289 R C -0.369 175.894 176.300 -0.062 0.000 1.130 289 R CA -0.899 55.170 56.100 -0.052 0.000 1.152 289 R CB 0.372 30.650 30.300 -0.037 0.000 1.222 289 R HN 0.355 nan 8.270 nan 0.000 0.579 290 N N 0.617 119.285 118.700 -0.054 0.000 2.609 290 N HA 0.130 4.876 4.740 0.011 0.000 0.268 290 N C 0.154 175.636 175.510 -0.047 0.000 1.106 290 N CA -0.063 52.952 53.050 -0.058 0.000 0.823 290 N CB 2.064 40.518 38.487 -0.055 0.000 1.263 290 N HN 0.270 nan 8.380 nan 0.000 0.533 291 V N 0.822 120.705 119.914 -0.050 0.000 3.406 291 V HA -0.012 4.115 4.120 0.011 0.000 0.263 291 V C 0.724 176.798 176.094 -0.033 0.000 1.172 291 V CA 0.201 62.480 62.300 -0.035 0.000 1.140 291 V CB -0.472 31.335 31.823 -0.027 0.000 0.784 291 V HN 0.511 nan 8.190 nan 0.000 0.467 292 E N 0.608 120.780 120.200 -0.047 0.000 2.808 292 E HA -0.330 4.026 4.350 0.011 0.000 0.263 292 E C 0.797 177.384 176.600 -0.022 0.000 1.151 292 E CA 1.379 57.756 56.400 -0.038 0.000 0.750 292 E CB -2.157 27.527 29.700 -0.027 0.000 1.357 292 E HN 0.851 nan 8.360 nan 0.000 0.439 293 N N -0.417 118.271 118.700 -0.019 0.000 2.238 293 N HA 0.018 4.764 4.740 0.011 0.000 0.222 293 N C -0.393 175.106 175.510 -0.019 0.000 1.133 293 N CA 0.335 53.388 53.050 0.005 0.000 0.854 293 N CB 0.536 39.038 38.487 0.025 0.000 1.041 293 N HN 0.055 nan 8.380 nan 0.000 0.510 294 T N -0.843 113.659 114.554 -0.086 0.000 2.885 294 T HA 0.498 4.854 4.350 0.011 0.000 0.285 294 T C -0.775 173.722 174.700 -0.339 0.000 1.019 294 T CA -0.337 61.639 62.100 -0.208 0.000 1.010 294 T CB 1.565 70.317 68.868 -0.193 0.000 1.022 294 T HN -0.088 nan 8.240 nan 0.000 0.466 295 S N 1.586 116.860 115.700 -0.710 0.000 2.600 295 S HA 0.789 5.266 4.470 0.011 0.000 0.300 295 S C -1.102 172.651 174.600 -1.412 0.000 1.087 295 S CA -0.670 56.981 58.200 -0.914 0.000 0.965 295 S CB 1.171 63.857 63.200 -0.856 0.000 1.089 295 S HN 0.952 nan 8.310 nan 0.000 0.496 296 c N 2.163 120.218 118.600 -0.907 0.000 2.686 296 c HA 0.753 5.329 4.570 0.011 0.000 0.318 296 c C -1.003 173.019 174.090 -0.114 0.000 1.160 296 c CA -0.892 55.110 56.329 -0.545 0.000 1.396 296 c CB 0.521 42.887 42.510 -0.240 0.000 1.924 296 c HN 0.857 nan 8.230 nan 0.000 0.471 297 F N 2.875 122.789 119.950 -0.061 0.000 2.563 297 F HA 0.784 5.318 4.527 0.011 0.000 0.316 297 F C -0.623 175.077 175.800 -0.167 0.000 1.076 297 F CA -1.424 56.572 58.000 -0.006 0.000 0.921 297 F CB 1.456 40.557 39.000 0.168 0.000 1.209 297 F HN 0.605 nan 8.300 nan 0.000 0.462 298 M N 6.357 125.251 119.600 -1.177 0.000 2.125 298 M HA 0.472 4.959 4.480 0.011 0.000 0.321 298 M C -1.835 173.563 176.300 -1.503 0.000 0.983 298 M CA -0.776 53.779 55.300 -1.241 0.000 0.934 298 M CB 1.267 33.207 32.600 -1.100 0.000 1.542 298 M HN 0.391 nan 8.290 nan 0.000 0.424 299 V N 7.835 127.085 119.914 -1.107 0.000 2.320 299 V HA 0.372 4.498 4.120 0.011 0.000 0.265 299 V C -2.072 173.718 176.094 -0.508 0.000 1.048 299 V CA -1.216 60.567 62.300 -0.861 0.000 0.865 299 V CB 0.197 31.687 31.823 -0.555 0.000 1.043 299 V HN 0.665 nan 8.190 nan 0.000 0.474 300 P HA 0.357 nan 4.420 nan 0.000 0.282 300 P C 0.690 177.936 177.300 -0.090 0.000 1.249 300 P CA 0.342 63.310 63.100 -0.221 0.000 0.806 300 P CB 1.523 33.110 31.700 -0.188 0.000 0.984 301 G N 0.632 109.415 108.800 -0.028 0.000 2.149 301 G HA2 -0.099 3.867 3.960 0.011 0.000 0.235 301 G HA3 -0.099 3.867 3.960 0.011 0.000 0.235 301 G C -0.162 174.768 174.900 0.050 0.000 1.018 301 G CA 0.050 45.162 45.100 0.020 0.000 0.728 301 G HN 0.724 nan 8.290 nan 0.000 0.508 302 V N -1.812 118.149 119.914 0.078 0.000 2.555 302 V HA 0.905 5.031 4.120 0.011 0.000 0.302 302 V C 0.221 176.430 176.094 0.193 0.000 1.038 302 V CA -1.628 60.753 62.300 0.135 0.000 0.887 302 V CB 1.625 33.538 31.823 0.151 0.000 0.991 302 V HN 0.767 nan 8.190 nan 0.000 0.434 303 L N 3.267 124.543 121.223 0.089 0.000 2.343 303 L HA 0.697 5.044 4.340 0.011 0.000 0.275 303 L C -1.892 174.873 176.870 -0.175 0.000 1.056 303 L CA -2.040 52.775 54.840 -0.042 0.000 0.804 303 L CB 0.086 42.116 42.059 -0.049 0.000 1.203 303 L HN 0.305 nan 8.230 nan 0.000 0.440 304 P HA -0.093 nan 4.420 nan 0.000 0.226 304 P C 0.743 177.885 177.300 -0.263 0.000 1.153 304 P CA 0.907 63.603 63.100 -0.674 0.000 0.777 304 P CB 0.094 31.274 31.700 -0.867 0.000 0.794 305 D N -0.196 120.100 120.400 -0.173 0.000 2.264 305 D HA -0.075 4.571 4.640 0.011 0.000 0.208 305 D C 0.474 176.740 176.300 -0.056 0.000 0.966 305 D CA 0.929 54.870 54.000 -0.098 0.000 0.864 305 D CB -0.569 40.185 40.800 -0.076 0.000 0.933 305 D HN 0.190 nan 8.370 nan 0.000 0.499 306 T N -1.462 113.069 114.554 -0.039 0.000 2.945 306 T HA 0.456 4.812 4.350 0.011 0.000 0.286 306 T C -0.149 174.557 174.700 0.010 0.000 1.025 306 T CA -1.175 60.919 62.100 -0.010 0.000 1.039 306 T CB 2.082 70.951 68.868 0.001 0.000 1.068 306 T HN 0.010 nan 8.240 nan 0.000 0.497 307 L N 2.806 124.034 121.223 0.009 0.000 2.342 307 L HA 0.386 4.732 4.340 0.011 0.000 0.285 307 L C -0.339 176.543 176.870 0.019 0.000 1.095 307 L CA -0.115 54.736 54.840 0.019 0.000 0.843 307 L CB -0.740 41.322 42.059 0.004 0.000 1.201 307 L HN 0.708 nan 8.230 nan 0.000 0.445 308 N N 2.840 121.568 118.700 0.048 0.000 2.479 308 N HA 0.413 5.159 4.740 0.011 0.000 0.285 308 N C -0.772 174.738 175.510 0.000 0.000 1.075 308 N CA -0.485 52.582 53.050 0.028 0.000 0.967 308 N CB 1.043 39.571 38.487 0.068 0.000 1.137 308 N HN 0.539 nan 8.380 nan 0.000 0.472 309 T N 1.606 116.133 114.554 -0.046 0.000 2.779 309 T HA 0.393 4.750 4.350 0.011 0.000 0.280 309 T C -0.361 174.286 174.700 -0.088 0.000 0.987 309 T CA -0.521 61.539 62.100 -0.066 0.000 0.966 309 T CB 1.107 69.917 68.868 -0.096 0.000 0.933 309 T HN 0.046 nan 8.240 nan 0.000 0.442 310 V N 4.573 124.450 119.914 -0.062 0.000 2.628 310 V HA 0.651 4.777 4.120 0.011 0.000 0.306 310 V C 0.076 176.127 176.094 -0.071 0.000 1.045 310 V CA -0.965 61.301 62.300 -0.056 0.000 0.905 310 V CB 1.950 33.770 31.823 -0.004 0.000 0.997 310 V HN 0.732 nan 8.190 nan 0.000 0.436 311 R N 3.341 123.780 120.500 -0.102 0.000 2.837 311 R HA 0.734 5.081 4.340 0.011 0.000 0.271 311 R C -1.647 174.695 176.300 0.070 0.000 0.993 311 R CA -0.883 55.188 56.100 -0.050 0.000 0.931 311 R CB 2.395 32.559 30.300 -0.226 0.000 1.206 311 R HN 0.456 nan 8.270 nan 0.000 0.474 312 I N 0.942 121.594 120.570 0.136 0.000 2.785 312 I HA 0.551 4.728 4.170 0.011 0.000 0.302 312 I C -0.196 175.907 176.117 -0.025 0.000 1.069 312 I CA -0.812 60.452 61.300 -0.059 0.000 1.045 312 I CB 2.062 39.773 38.000 -0.482 0.000 1.236 312 I HN 0.569 nan 8.210 nan 0.000 0.429 313 R N 1.455 121.788 120.500 -0.279 0.000 2.799 313 R HA 0.870 5.216 4.340 0.011 0.000 0.270 313 R C -1.959 174.273 176.300 -0.113 0.000 1.010 313 R CA -0.599 55.236 56.100 -0.441 0.000 0.916 313 R CB 2.875 32.487 30.300 -1.146 0.000 1.228 313 R HN 0.444 nan 8.270 nan 0.000 0.469 314 V N 1.904 121.833 119.914 0.025 0.000 3.120 314 V HA 0.668 4.794 4.120 0.011 0.000 0.303 314 V C -1.984 174.064 176.094 -0.077 0.000 1.238 314 V CA -0.487 61.841 62.300 0.046 0.000 1.008 314 V CB 2.274 34.081 31.823 -0.026 0.000 1.064 314 V HN 0.909 nan 8.190 nan 0.000 0.434 315 K N 1.387 121.601 120.400 -0.310 0.000 2.568 315 K HA 0.599 4.925 4.320 0.011 0.000 0.273 315 K C -0.976 175.334 176.600 -0.483 0.000 0.951 315 K CA -0.422 55.543 56.287 -0.535 0.000 0.854 315 K CB 1.874 33.809 32.500 -0.941 0.000 1.424 315 K HN 0.741 nan 8.250 nan 0.000 0.427 316 T N 0.231 114.499 114.554 -0.477 0.000 2.870 316 T HA 0.141 4.497 4.350 0.011 0.000 0.300 316 T C 0.306 174.867 174.700 -0.230 0.000 0.989 316 T CA -0.398 61.523 62.100 -0.299 0.000 1.139 316 T CB 0.038 68.752 68.868 -0.256 0.000 0.920 316 T HN 0.715 nan 8.240 nan 0.000 0.537 317 N N 2.569 121.197 118.700 -0.120 0.000 2.381 317 N HA 0.262 5.008 4.740 0.011 0.000 0.289 317 N C 0.950 176.406 175.510 -0.090 0.000 1.288 317 N CA -0.866 52.101 53.050 -0.138 0.000 0.960 317 N CB 0.404 38.866 38.487 -0.042 0.000 1.116 317 N HN 0.345 nan 8.380 nan 0.000 0.557 318 K N -0.898 119.444 120.400 -0.096 0.000 2.296 318 K HA 0.173 4.499 4.320 0.011 0.000 0.200 318 K C 0.244 176.823 176.600 -0.036 0.000 1.048 318 K CA 0.415 56.660 56.287 -0.071 0.000 0.966 318 K CB -0.650 31.802 32.500 -0.082 0.000 0.754 318 K HN 0.505 nan 8.250 nan 0.000 0.466 319 L N -1.062 120.147 121.223 -0.023 0.000 2.416 319 L HA 0.164 4.510 4.340 0.011 0.000 0.262 319 L C 1.353 178.197 176.870 -0.043 0.000 1.093 319 L CA -0.853 53.970 54.840 -0.028 0.000 0.801 319 L CB 0.754 42.806 42.059 -0.012 0.000 1.191 319 L HN 0.099 nan 8.230 nan 0.000 0.459 320 c N -1.549 116.973 118.600 -0.130 0.000 5.885 320 c HA -0.286 4.290 4.570 0.011 0.000 0.328 320 c C 0.608 174.322 174.090 -0.627 0.000 2.433 320 c CA 0.992 57.105 56.329 -0.361 0.000 2.197 320 c CB -1.982 40.390 42.510 -0.230 0.000 3.236 320 c HN 0.895 nan 8.230 nan 0.000 0.260 321 Y N -0.517 119.780 120.300 -0.005 0.000 3.048 321 Y HA 0.606 5.163 4.550 0.011 0.000 0.305 321 Y C 0.278 176.150 175.900 -0.046 0.000 1.538 321 Y CA -0.998 57.096 58.100 -0.009 0.000 1.082 321 Y CB 0.189 38.651 38.460 0.003 0.000 1.388 321 Y HN 0.174 nan 8.280 nan 0.000 0.557 322 E N 0.484 120.766 120.200 0.137 0.000 2.280 322 E HA 0.085 4.441 4.350 0.011 0.000 0.264 322 E C -1.168 175.388 176.600 -0.073 0.000 1.064 322 E CA -0.493 55.913 56.400 0.011 0.000 0.900 322 E CB 0.661 30.363 29.700 0.003 0.000 1.123 322 E HN 0.397 nan 8.360 nan 0.000 0.418 323 D N 1.447 121.770 120.400 -0.129 0.000 2.639 323 D HA 0.084 4.730 4.640 0.011 0.000 0.233 323 D C -0.671 175.498 176.300 -0.219 0.000 1.161 323 D CA 0.011 53.874 54.000 -0.228 0.000 1.003 323 D CB -0.154 40.492 40.800 -0.257 0.000 1.034 323 D HN 0.259 nan 8.370 nan 0.000 0.514 324 D N 1.120 121.397 120.400 -0.205 0.000 2.324 324 D HA 0.016 4.662 4.640 0.011 0.000 0.235 324 D C 1.197 177.358 176.300 -0.231 0.000 1.095 324 D CA 0.421 54.316 54.000 -0.175 0.000 0.871 324 D CB -0.238 40.486 40.800 -0.127 0.000 0.906 324 D HN 0.416 nan 8.370 nan 0.000 0.522 325 K N 0.151 120.342 120.400 -0.350 0.000 3.077 325 K HA -0.217 4.110 4.320 0.011 0.000 0.264 325 K C 0.128 176.462 176.600 -0.443 0.000 1.008 325 K CA 0.890 56.908 56.287 -0.449 0.000 0.740 325 K CB -2.785 29.564 32.500 -0.251 0.000 1.273 325 K HN 0.455 nan 8.250 nan 0.000 0.477 326 L N 0.395 121.336 121.223 -0.472 0.000 2.407 326 L HA 0.397 4.743 4.340 0.011 0.000 0.261 326 L C 0.472 177.108 176.870 -0.390 0.000 1.108 326 L CA -1.012 53.622 54.840 -0.344 0.000 0.995 326 L CB 0.369 42.261 42.059 -0.278 0.000 1.349 326 L HN 0.500 nan 8.230 nan 0.000 0.423 327 W N 1.911 123.072 121.300 -0.233 0.000 2.223 327 W HA 0.098 4.764 4.660 0.011 0.000 0.334 327 W C 1.398 177.728 176.519 -0.316 0.000 1.334 327 W CA -0.123 57.049 57.345 -0.288 0.000 1.246 327 W CB 0.542 29.814 29.460 -0.313 0.000 1.184 327 W HN 0.476 nan 8.180 nan 0.000 0.563 328 S N 2.727 118.376 115.700 -0.085 0.000 2.612 328 S HA 0.126 4.603 4.470 0.011 0.000 0.253 328 S C 0.385 174.874 174.600 -0.185 0.000 1.346 328 S CA -0.778 57.324 58.200 -0.162 0.000 0.976 328 S CB 0.340 63.432 63.200 -0.180 0.000 0.949 328 S HN 0.491 nan 8.310 nan 0.000 0.584 329 N N 0.052 118.665 118.700 -0.145 0.000 2.371 329 N HA 0.157 4.903 4.740 0.011 0.000 0.243 329 N C -0.602 174.808 175.510 -0.167 0.000 1.287 329 N CA -0.064 52.914 53.050 -0.120 0.000 0.911 329 N CB -0.089 38.385 38.487 -0.021 0.000 1.142 329 N HN 0.722 nan 8.380 nan 0.000 0.451 330 W N 0.548 121.809 121.300 -0.066 0.000 2.158 330 W HA 0.083 4.749 4.660 0.011 0.000 0.339 330 W C 1.176 177.636 176.519 -0.097 0.000 1.294 330 W CA -0.462 56.825 57.345 -0.096 0.000 1.231 330 W CB 0.293 29.696 29.460 -0.095 0.000 1.143 330 W HN 0.390 nan 8.180 nan 0.000 0.571 331 S N 1.871 117.687 115.700 0.193 0.000 2.584 331 S HA 0.402 4.879 4.470 0.011 0.000 0.270 331 S C 0.143 174.796 174.600 0.087 0.000 1.346 331 S CA -0.633 57.602 58.200 0.058 0.000 1.018 331 S CB 0.803 64.011 63.200 0.014 0.000 0.899 331 S HN 0.687 nan 8.310 nan 0.000 0.542 332 Q N 0.374 120.211 119.800 0.062 0.000 2.349 332 Q HA 0.436 4.782 4.340 0.011 0.000 0.287 332 Q C 0.442 176.465 176.000 0.038 0.000 1.044 332 Q CA 0.334 56.171 55.803 0.057 0.000 0.918 332 Q CB -1.261 27.522 28.738 0.075 0.000 1.242 332 Q HN 1.375 nan 8.270 nan 0.000 0.405 333 E N 0.704 120.907 120.200 0.005 0.000 2.390 333 E HA 0.645 5.001 4.350 0.011 0.000 0.261 333 E C -0.350 176.252 176.600 0.003 0.000 1.076 333 E CA 0.083 56.470 56.400 -0.021 0.000 0.905 333 E CB 1.049 30.711 29.700 -0.064 0.000 0.984 333 E HN 0.846 nan 8.360 nan 0.000 0.427 334 M N 1.422 121.023 119.600 0.001 0.000 2.324 334 M HA 0.405 4.892 4.480 0.011 0.000 0.288 334 M C -0.770 175.534 176.300 0.007 0.000 1.097 334 M CA -0.431 54.880 55.300 0.017 0.000 0.928 334 M CB 2.567 35.191 32.600 0.040 0.000 1.648 334 M HN 0.659 nan 8.290 nan 0.000 0.460 335 S N 4.527 120.234 115.700 0.012 0.000 2.568 335 S HA 0.942 5.418 4.470 0.011 0.000 0.302 335 S C -0.806 173.818 174.600 0.040 0.000 1.082 335 S CA -0.738 57.471 58.200 0.015 0.000 1.009 335 S CB 1.605 64.807 63.200 0.003 0.000 1.069 335 S HN 0.880 nan 8.310 nan 0.000 0.500 336 I N 0.602 121.211 120.570 0.065 0.000 2.913 336 I HA 0.697 4.874 4.170 0.011 0.000 0.302 336 I C -0.120 176.082 176.117 0.141 0.000 1.246 336 I CA 0.344 61.715 61.300 0.117 0.000 1.010 336 I CB 1.729 39.827 38.000 0.164 0.000 1.259 336 I HN 1.343 nan 8.210 nan 0.000 0.434 337 G N 4.614 113.486 108.800 0.121 0.000 2.462 337 G HA2 -0.095 3.872 3.960 0.011 0.000 0.685 337 G HA3 -0.095 3.872 3.960 0.011 0.000 0.685 337 G C -1.336 173.571 174.900 0.011 0.000 1.295 337 G CA -0.540 44.593 45.100 0.056 0.000 0.941 337 G HN 0.859 nan 8.290 nan 0.000 0.554 338 K N 0.758 121.146 120.400 -0.020 0.000 2.383 338 K HA 0.372 4.698 4.320 0.011 0.000 0.286 338 K C 0.679 177.272 176.600 -0.012 0.000 1.051 338 K CA -0.114 56.160 56.287 -0.022 0.000 0.974 338 K CB 0.242 32.719 32.500 -0.038 0.000 0.968 338 K HN 0.498 nan 8.250 nan 0.000 0.475 339 K N 1.741 122.136 120.400 -0.008 0.000 2.102 339 K HA 0.338 4.664 4.320 0.011 0.000 0.244 339 K C -0.076 176.518 176.600 -0.010 0.000 1.021 339 K CA -0.365 55.918 56.287 -0.007 0.000 0.913 339 K CB 0.994 33.491 32.500 -0.005 0.000 1.062 339 K HN 0.646 nan 8.250 nan 0.000 0.485 340 R N 1.444 121.939 120.500 -0.009 0.000 2.510 340 R HA 0.170 4.516 4.340 0.011 0.000 0.294 340 R C -0.978 175.317 176.300 -0.008 0.000 1.056 340 R CA -0.819 55.276 56.100 -0.009 0.000 0.918 340 R CB 0.488 30.783 30.300 -0.010 0.000 1.187 340 R HN 0.670 nan 8.270 nan 0.000 0.437 341 N N 1.966 120.661 118.700 -0.007 0.000 3.083 341 N HA 0.149 4.895 4.740 0.011 0.000 0.260 341 N C -0.497 175.009 175.510 -0.006 0.000 1.163 341 N CA 0.191 53.237 53.050 -0.006 0.000 1.060 341 N CB 0.748 39.232 38.487 -0.006 0.000 1.345 341 N HN 0.704 nan 8.380 nan 0.000 0.515 342 S N 0.000 115.696 115.700 -0.006 0.000 2.498 342 S HA 0.000 4.476 4.470 0.011 0.000 0.327 342 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 342 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 342 S HN 0.000 nan 8.310 nan 0.000 0.517