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 3n68_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLMLP RXXXXXXXXX DATA SEQUENCE XXPAEQLLSQ ARDFINQYYS SIKRSGSQAH EERLQEVEAE VASTGTYHLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCSSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRAP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEAPELFVLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFSAAPFSGW YMSTEIGTRD DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINLAV LHSFQLAKVT DATA SEQUENCE IVDHHAATVS FMKHLDNEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YILSPAFRYQ PDPW 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 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.310 176.600 -0.484 0.000 0.988 69 K CA 0.000 56.066 56.287 -0.369 0.000 0.838 69 K CB 0.000 32.161 32.500 -0.565 0.000 1.064 70 F N 4.564 124.520 119.950 0.010 0.000 2.371 70 F HA 0.356 4.884 4.527 0.002 0.000 0.363 70 F C -2.018 173.864 175.800 0.137 0.000 1.122 70 F CA -2.533 55.494 58.000 0.044 0.000 1.129 70 F CB 0.518 39.528 39.000 0.016 0.000 1.173 70 F HN -0.122 nan 8.300 nan 0.000 0.489 71 P HA -0.006 nan 4.420 nan 0.000 0.267 71 P C -0.277 177.140 177.300 0.195 0.000 1.209 71 P CA -0.300 62.910 63.100 0.182 0.000 0.763 71 P CB 0.699 32.469 31.700 0.117 0.000 0.816 72 R N 3.341 123.914 120.500 0.122 0.000 2.296 72 R HA 0.276 4.617 4.340 0.002 0.000 0.323 72 R C -1.048 175.173 176.300 -0.130 0.000 1.067 72 R CA -0.307 55.696 56.100 -0.162 0.000 0.946 72 R CB 0.153 30.407 30.300 -0.077 0.000 0.991 72 R HN 0.248 nan 8.270 nan 0.000 0.448 73 V N 5.806 125.603 119.914 -0.195 0.000 2.357 73 V HA 0.283 4.404 4.120 0.002 0.000 0.284 73 V C -0.103 175.929 176.094 -0.104 0.000 1.018 73 V CA -0.652 61.606 62.300 -0.070 0.000 0.841 73 V CB 1.236 33.051 31.823 -0.012 0.000 0.991 73 V HN 0.708 nan 8.190 nan 0.000 0.437 74 K N 4.081 124.451 120.400 -0.049 0.000 2.221 74 K HA 0.402 4.723 4.320 0.002 0.000 0.258 74 K C -0.333 176.234 176.600 -0.054 0.000 0.944 74 K CA -0.657 55.538 56.287 -0.152 0.000 0.823 74 K CB 1.311 33.611 32.500 -0.332 0.000 1.113 74 K HN 0.648 nan 8.250 nan 0.000 0.431 75 N N 4.390 123.034 118.700 -0.095 0.000 2.439 75 N HA 0.072 4.813 4.740 0.002 0.000 0.249 75 N C -0.335 175.153 175.510 -0.038 0.000 1.003 75 N CA -0.294 52.780 53.050 0.040 0.000 0.942 75 N CB 0.409 38.930 38.487 0.057 0.000 1.115 75 N HN 0.682 nan 8.380 nan 0.000 0.505 76 W N 1.992 123.367 121.300 0.125 0.000 2.825 76 W HA 0.090 4.752 4.660 0.002 0.000 0.243 76 W C 2.011 178.579 176.519 0.082 0.000 1.293 76 W CA -0.111 57.302 57.345 0.113 0.000 1.403 76 W CB 0.237 29.788 29.460 0.153 0.000 1.134 76 W HN 0.642 nan 8.180 nan 0.000 0.666 77 E N 0.211 120.544 120.200 0.222 0.000 2.122 77 E HA -0.073 4.278 4.350 0.002 0.000 0.190 77 E C 1.623 178.242 176.600 0.031 0.000 0.977 77 E CA 0.911 57.345 56.400 0.058 0.000 0.820 77 E CB -0.055 29.643 29.700 -0.004 0.000 0.770 77 E HN 0.276 nan 8.360 nan 0.000 0.462 78 L N -1.403 119.834 121.223 0.023 0.000 2.701 78 L HA 0.376 4.717 4.340 0.002 0.000 0.238 78 L C 1.403 178.243 176.870 -0.050 0.000 1.106 78 L CA 0.340 55.175 54.840 -0.008 0.000 0.898 78 L CB 0.799 42.858 42.059 0.001 0.000 1.188 78 L HN 0.287 nan 8.230 nan 0.000 0.508 79 G N 1.025 109.764 108.800 -0.101 0.000 2.155 79 G HA2 -0.314 3.648 3.960 0.002 0.000 0.257 79 G HA3 -0.314 3.648 3.960 0.002 0.000 0.257 79 G C 0.377 175.166 174.900 -0.185 0.000 0.983 79 G CA 0.485 45.471 45.100 -0.190 0.000 0.676 79 G HN 0.480 nan 8.290 nan 0.000 0.528 80 S N -0.730 114.887 115.700 -0.137 0.000 2.601 80 S HA 0.793 5.264 4.470 0.002 0.000 0.271 80 S C 0.010 174.515 174.600 -0.159 0.000 1.305 80 S CA -0.580 57.549 58.200 -0.119 0.000 1.022 80 S CB 2.321 65.479 63.200 -0.070 0.000 0.940 80 S HN 0.607 nan 8.310 nan 0.000 0.525 81 I N 1.610 122.086 120.570 -0.158 0.000 2.582 81 I HA 0.474 4.645 4.170 0.002 0.000 0.292 81 I C 0.111 176.094 176.117 -0.225 0.000 1.066 81 I CA -0.378 60.786 61.300 -0.227 0.000 1.053 81 I CB 2.630 40.485 38.000 -0.242 0.000 1.241 81 I HN 1.032 nan 8.210 nan 0.000 0.421 82 T N 1.095 115.475 114.554 -0.290 0.000 2.693 82 T HA 0.642 4.993 4.350 0.002 0.000 0.278 82 T C -1.229 173.198 174.700 -0.455 0.000 0.994 82 T CA -0.816 61.145 62.100 -0.231 0.000 1.033 82 T CB 1.596 70.415 68.868 -0.080 0.000 1.342 82 T HN 0.287 nan 8.240 nan 0.000 0.538 83 Y N -0.395 119.904 120.300 -0.003 0.000 2.421 83 Y HA 0.458 5.009 4.550 0.002 0.000 0.339 83 Y C -0.452 175.453 175.900 0.008 0.000 0.996 83 Y CA -1.043 57.065 58.100 0.014 0.000 1.046 83 Y CB 1.880 40.337 38.460 -0.004 0.000 1.226 83 Y HN 0.676 nan 8.280 nan 0.000 0.445 84 D N 1.729 122.239 120.400 0.184 0.000 2.317 84 D HA 0.122 4.763 4.640 0.002 0.000 0.252 84 D C 0.681 177.058 176.300 0.128 0.000 1.174 84 D CA 0.327 54.406 54.000 0.131 0.000 0.866 84 D CB 1.372 42.251 40.800 0.131 0.000 1.127 84 D HN 0.792 nan 8.370 nan 0.000 0.467 85 T N 0.828 115.391 114.554 0.015 0.000 3.043 85 T HA -0.001 4.350 4.350 0.002 0.000 0.272 85 T C 1.571 176.262 174.700 -0.015 0.000 0.990 85 T CA -0.314 61.736 62.100 -0.082 0.000 0.897 85 T CB 0.083 68.708 68.868 -0.406 0.000 1.111 85 T HN 0.226 nan 8.240 nan 0.000 0.529 86 L N 2.197 123.418 121.223 -0.003 0.000 2.179 86 L HA 0.215 4.556 4.340 0.002 0.000 0.208 86 L C 2.556 179.368 176.870 -0.097 0.000 1.096 86 L CA 1.140 55.993 54.840 0.022 0.000 0.779 86 L CB -0.742 41.387 42.059 0.117 0.000 0.922 86 L HN 0.641 nan 8.230 nan 0.000 0.443 87 C N -1.104 117.933 119.300 -0.438 0.000 2.413 87 C HA 0.077 4.538 4.460 0.002 0.000 0.292 87 C C 2.655 177.441 174.990 -0.341 0.000 1.435 87 C CA 0.222 58.646 59.018 -0.990 0.000 1.791 87 C CB -2.231 24.812 27.740 -1.163 0.000 1.784 87 C HN 0.557 nan 8.230 nan 0.000 0.548 88 A N -0.021 122.748 122.820 -0.084 0.000 2.119 88 A HA -0.003 4.318 4.320 0.002 0.000 0.217 88 A C 2.182 179.775 177.584 0.015 0.000 1.153 88 A CA 1.021 53.068 52.037 0.017 0.000 0.692 88 A CB -0.363 18.746 19.000 0.183 0.000 0.799 88 A HN 0.655 nan 8.150 nan 0.000 0.458 89 Q N 0.178 119.986 119.800 0.014 0.000 2.444 89 Q HA 0.106 4.447 4.340 0.002 0.000 0.206 89 Q C 0.659 176.697 176.000 0.064 0.000 0.948 89 Q CA 0.191 56.023 55.803 0.049 0.000 0.946 89 Q CB -0.552 28.228 28.738 0.070 0.000 1.027 89 Q HN 0.457 nan 8.270 nan 0.000 0.513 90 S N 1.019 116.751 115.700 0.052 0.000 2.549 90 S HA 0.044 4.515 4.470 0.002 0.000 0.283 90 S C 0.887 175.520 174.600 0.055 0.000 1.320 90 S CA 0.052 58.303 58.200 0.086 0.000 1.058 90 S CB 0.472 63.732 63.200 0.101 0.000 0.882 90 S HN 0.163 nan 8.310 nan 0.000 0.498 91 Q N 1.826 121.661 119.800 0.059 0.000 2.211 91 Q HA 0.233 4.574 4.340 0.002 0.000 0.242 91 Q C -0.135 175.886 176.000 0.036 0.000 0.825 91 Q CA 0.095 55.924 55.803 0.043 0.000 0.951 91 Q CB 0.573 29.339 28.738 0.047 0.000 1.130 91 Q HN 0.605 nan 8.270 nan 0.000 0.496 92 Q N 1.474 121.299 119.800 0.041 0.000 2.333 92 Q HA 0.218 4.559 4.340 0.002 0.000 0.267 92 Q C -1.158 174.863 176.000 0.035 0.000 1.012 92 Q CA -0.267 55.554 55.803 0.031 0.000 0.824 92 Q CB 1.642 30.394 28.738 0.022 0.000 1.290 92 Q HN 0.080 nan 8.270 nan 0.000 0.449 93 D N 1.637 122.053 120.400 0.026 0.000 2.382 93 D HA 0.270 4.911 4.640 0.002 0.000 0.245 93 D C 0.270 176.587 176.300 0.028 0.000 1.120 93 D CA 0.327 54.343 54.000 0.027 0.000 0.890 93 D CB 1.128 41.939 40.800 0.018 0.000 1.201 93 D HN 0.656 nan 8.370 nan 0.000 0.433 94 G N 1.013 109.835 108.800 0.036 0.000 2.532 94 G HA2 0.353 4.314 3.960 0.002 0.000 0.291 94 G HA3 0.353 4.314 3.960 0.002 0.000 0.291 94 G C -1.430 173.486 174.900 0.028 0.000 1.349 94 G CA -0.639 44.482 45.100 0.034 0.000 1.038 94 G HN 0.339 nan 8.290 nan 0.000 0.518 95 P HA 0.158 nan 4.420 nan 0.000 0.245 95 P C 0.290 177.606 177.300 0.026 0.000 1.203 95 P CA -0.050 63.066 63.100 0.027 0.000 0.792 95 P CB 0.126 31.845 31.700 0.032 0.000 0.997 96 C N 1.008 120.325 119.300 0.029 0.000 2.534 96 C HA 0.561 5.022 4.460 0.002 0.000 0.385 96 C C 1.105 176.106 174.990 0.018 0.000 1.264 96 C CA 0.059 59.092 59.018 0.025 0.000 2.342 96 C CB 0.663 28.421 27.740 0.029 0.000 2.564 96 C HN 0.384 nan 8.230 nan 0.000 0.603 97 T N -1.085 113.477 114.554 0.013 0.000 2.865 97 T HA 0.446 4.797 4.350 0.002 0.000 0.294 97 T C -2.283 172.420 174.700 0.005 0.000 1.119 97 T CA -1.216 60.888 62.100 0.008 0.000 1.007 97 T CB 1.341 70.212 68.868 0.006 0.000 1.225 97 T HN 0.286 nan 8.240 nan 0.000 0.515 98 P HA -0.110 nan 4.420 nan 0.000 0.216 98 P C 1.669 178.969 177.300 -0.001 0.000 1.153 98 P CA 1.124 64.224 63.100 -0.001 0.000 0.858 98 P CB 0.016 31.713 31.700 -0.004 0.000 0.789 99 R N 0.122 120.622 120.500 -0.000 0.000 2.091 99 R HA -0.136 4.205 4.340 0.002 0.000 0.238 99 R C 0.724 177.024 176.300 0.001 0.000 1.136 99 R CA 1.287 57.386 56.100 -0.000 0.000 0.959 99 R CB -0.068 30.233 30.300 0.000 0.000 0.856 99 R HN 0.125 nan 8.270 nan 0.000 0.437 100 R N 0.046 120.547 120.500 0.003 0.000 2.604 100 R HA 0.188 4.529 4.340 0.002 0.000 0.270 100 R C -1.775 174.529 176.300 0.008 0.000 1.052 100 R CA -0.663 55.440 56.100 0.004 0.000 0.902 100 R CB 0.321 30.624 30.300 0.005 0.000 1.233 100 R HN 0.142 nan 8.270 nan 0.000 0.455 101 C N 3.721 123.026 119.300 0.007 0.000 2.435 101 C HA 0.535 4.996 4.460 0.002 0.000 0.375 101 C C 0.289 175.290 174.990 0.020 0.000 1.281 101 C CA -0.518 58.508 59.018 0.013 0.000 1.963 101 C CB -0.481 27.263 27.740 0.006 0.000 2.490 101 C HN 0.688 nan 8.230 nan 0.000 0.557 102 L N 6.154 127.394 121.223 0.029 0.000 3.202 102 L HA 0.346 4.687 4.340 0.002 0.000 0.278 102 L C 1.997 178.898 176.870 0.052 0.000 1.268 102 L CA 0.671 55.534 54.840 0.037 0.000 1.034 102 L CB -0.178 41.901 42.059 0.034 0.000 1.407 102 L HN 1.059 nan 8.230 nan 0.000 0.581 103 G N -0.518 108.316 108.800 0.056 0.000 2.498 103 G HA2 -0.243 3.718 3.960 0.002 0.000 0.219 103 G HA3 -0.243 3.718 3.960 0.002 0.000 0.219 103 G C 1.449 176.416 174.900 0.112 0.000 1.119 103 G CA 1.150 46.296 45.100 0.076 0.000 0.766 103 G HN 0.515 nan 8.290 nan 0.000 0.552 104 S N -0.375 115.390 115.700 0.110 0.000 2.548 104 S HA 0.319 4.790 4.470 0.002 0.000 0.215 104 S C 0.945 175.641 174.600 0.161 0.000 0.976 104 S CA -0.559 57.731 58.200 0.151 0.000 0.908 104 S CB -0.129 63.142 63.200 0.119 0.000 0.781 104 S HN 0.163 nan 8.310 nan 0.000 0.519 105 L N 1.980 123.275 121.223 0.120 0.000 2.456 105 L HA 0.181 4.522 4.340 0.002 0.000 0.272 105 L C 1.794 178.756 176.870 0.154 0.000 1.189 105 L CA -0.466 54.444 54.840 0.116 0.000 0.846 105 L CB 0.281 42.386 42.059 0.077 0.000 1.111 105 L HN 0.236 nan 8.230 nan 0.000 0.475 106 M N 2.929 122.634 119.600 0.174 0.000 2.193 106 M HA 0.090 4.571 4.480 0.002 0.000 0.265 106 M C 0.535 176.927 176.300 0.153 0.000 1.071 106 M CA 1.300 56.726 55.300 0.210 0.000 1.140 106 M CB -0.451 32.284 32.600 0.225 0.000 1.369 106 M HN 0.418 nan 8.290 nan 0.000 0.423 107 L N 1.462 122.747 121.223 0.103 0.000 2.307 107 L HA 0.399 4.740 4.340 0.002 0.000 0.284 107 L C -2.219 174.707 176.870 0.093 0.000 1.023 107 L CA -2.010 52.895 54.840 0.109 0.000 0.810 107 L CB 0.593 42.664 42.059 0.021 0.000 1.231 107 L HN -0.102 nan 8.230 nan 0.000 0.423 108 P HA 0.162 nan 4.420 nan 0.000 0.276 108 P C -0.597 176.733 177.300 0.050 0.000 1.264 108 P CA -0.375 62.762 63.100 0.062 0.000 0.769 108 P CB 0.470 32.201 31.700 0.052 0.000 0.840 122 A N 0.794 123.622 122.820 0.013 0.000 2.032 122 A HA -0.224 4.097 4.320 0.002 0.000 0.221 122 A C 1.564 179.154 177.584 0.010 0.000 1.165 122 A CA 1.926 53.971 52.037 0.014 0.000 0.645 122 A CB -0.269 18.738 19.000 0.010 0.000 0.807 122 A HN 0.609 nan 8.150 nan 0.000 0.453 123 E N -0.137 120.068 120.200 0.008 0.000 2.086 123 E HA -0.129 4.222 4.350 0.002 0.000 0.190 123 E C 2.142 178.749 176.600 0.012 0.000 0.975 123 E CA 1.295 57.699 56.400 0.006 0.000 0.813 123 E CB -0.609 29.094 29.700 0.005 0.000 0.768 123 E HN 0.843 nan 8.360 nan 0.000 0.457 124 Q N 0.897 120.707 119.800 0.015 0.000 2.016 124 Q HA -0.107 4.234 4.340 0.002 0.000 0.200 124 Q C 2.306 178.325 176.000 0.032 0.000 0.978 124 Q CA 1.151 56.966 55.803 0.021 0.000 0.833 124 Q CB -0.331 28.417 28.738 0.017 0.000 0.895 124 Q HN 0.115 nan 8.270 nan 0.000 0.427 125 L N 0.445 121.690 121.223 0.037 0.000 2.042 125 L HA -0.156 4.185 4.340 0.002 0.000 0.210 125 L C 2.055 178.959 176.870 0.056 0.000 1.076 125 L CA 1.484 56.364 54.840 0.067 0.000 0.749 125 L CB -0.568 41.540 42.059 0.083 0.000 0.893 125 L HN 0.238 nan 8.230 nan 0.000 0.432 126 L N -0.739 120.494 121.223 0.018 0.000 2.042 126 L HA -0.229 4.112 4.340 0.002 0.000 0.210 126 L C 2.741 179.604 176.870 -0.011 0.000 1.076 126 L CA 2.065 56.891 54.840 -0.024 0.000 0.749 126 L CB -0.521 41.523 42.059 -0.026 0.000 0.893 126 L HN 0.629 nan 8.230 nan 0.000 0.432 127 S N -2.108 113.601 115.700 0.014 0.000 2.395 127 S HA -0.183 4.288 4.470 0.002 0.000 0.225 127 S C 1.905 176.539 174.600 0.057 0.000 1.027 127 S CA 0.722 58.937 58.200 0.026 0.000 0.965 127 S CB -0.488 62.726 63.200 0.023 0.000 0.812 127 S HN 0.529 nan 8.310 nan 0.000 0.482 128 Q N 1.434 121.277 119.800 0.071 0.000 2.061 128 Q HA -0.071 4.271 4.340 0.002 0.000 0.204 128 Q C 2.624 178.726 176.000 0.169 0.000 0.984 128 Q CA 1.712 57.581 55.803 0.110 0.000 0.846 128 Q CB -0.689 28.106 28.738 0.094 0.000 0.902 128 Q HN 0.755 nan 8.270 nan 0.000 0.421 129 A N 1.173 124.080 122.820 0.144 0.000 1.859 129 A HA -0.284 4.037 4.320 0.002 0.000 0.217 129 A C 1.996 179.667 177.584 0.144 0.000 1.198 129 A CA 1.792 53.914 52.037 0.143 0.000 0.629 129 A CB -0.658 18.229 19.000 -0.188 0.000 0.830 129 A HN 0.254 nan 8.150 nan 0.000 0.446 130 R N -0.802 119.729 120.500 0.052 0.000 2.122 130 R HA -0.244 4.097 4.340 0.002 0.000 0.236 130 R C 2.145 178.513 176.300 0.114 0.000 1.129 130 R CA 2.108 58.237 56.100 0.048 0.000 0.925 130 R CB -0.684 29.622 30.300 0.011 0.000 0.850 130 R HN 0.741 nan 8.270 nan 0.000 0.431 131 D N -0.383 120.096 120.400 0.131 0.000 2.149 131 D HA -0.235 4.406 4.640 0.002 0.000 0.194 131 D C 1.686 178.116 176.300 0.217 0.000 1.001 131 D CA 1.446 55.538 54.000 0.153 0.000 0.849 131 D CB -0.121 40.766 40.800 0.146 0.000 0.939 131 D HN 0.226 nan 8.370 nan 0.000 0.449 132 F N 0.506 120.550 119.950 0.157 0.000 2.128 132 F HA -0.030 4.498 4.527 0.002 0.000 0.295 132 F C 1.955 177.911 175.800 0.260 0.000 1.100 132 F CA 0.859 58.991 58.000 0.220 0.000 1.260 132 F CB -0.230 38.904 39.000 0.223 0.000 1.009 132 F HN -0.043 nan 8.300 nan 0.000 0.476 133 I N 1.341 121.911 120.570 0.000 0.000 2.208 133 I HA -0.327 3.844 4.170 0.002 0.000 0.245 133 I C 2.029 178.216 176.117 0.118 0.000 1.097 133 I CA 1.246 62.550 61.300 0.006 0.000 1.363 133 I CB -1.695 36.410 38.000 0.175 0.000 1.051 133 I HN 0.253 nan 8.210 nan 0.000 0.413 134 N N 1.019 119.812 118.700 0.154 0.000 2.061 134 N HA -0.226 4.515 4.740 0.002 0.000 0.193 134 N C 1.807 177.302 175.510 -0.025 0.000 1.030 134 N CA 1.286 54.421 53.050 0.142 0.000 0.856 134 N CB -0.453 38.120 38.487 0.143 0.000 1.023 134 N HN 0.530 nan 8.380 nan 0.000 0.424 135 Q N -0.707 119.074 119.800 -0.032 0.000 2.135 135 Q HA -0.180 4.161 4.340 0.002 0.000 0.204 135 Q C 1.774 177.569 176.000 -0.341 0.000 0.981 135 Q CA 1.186 56.982 55.803 -0.010 0.000 0.856 135 Q CB -0.233 28.648 28.738 0.239 0.000 0.902 135 Q HN 0.503 nan 8.270 nan 0.000 0.425 136 Y N -0.241 119.606 120.300 -0.755 0.000 2.163 136 Y HA -0.263 4.288 4.550 0.002 0.000 0.288 136 Y C 1.604 177.009 175.900 -0.825 0.000 1.136 136 Y CA 1.491 58.858 58.100 -1.221 0.000 1.147 136 Y CB -0.261 37.593 38.460 -1.011 0.000 0.987 136 Y HN 0.043 nan 8.280 nan 0.000 0.509 137 Y N -0.907 119.044 120.300 -0.581 0.000 2.286 137 Y HA -0.145 4.406 4.550 0.002 0.000 0.293 137 Y C 3.053 178.632 175.900 -0.535 0.000 1.124 137 Y CA 1.639 59.375 58.100 -0.605 0.000 1.178 137 Y CB -0.813 37.218 38.460 -0.715 0.000 1.010 137 Y HN 0.213 nan 8.280 nan 0.000 0.536 138 S N -0.589 114.924 115.700 -0.311 0.000 2.382 138 S HA -0.227 4.244 4.470 0.002 0.000 0.228 138 S C 2.413 176.869 174.600 -0.239 0.000 1.027 138 S CA 1.580 59.648 58.200 -0.220 0.000 0.991 138 S CB -0.740 62.382 63.200 -0.130 0.000 0.823 138 S HN 0.545 nan 8.310 nan 0.000 0.469 139 S N 1.966 117.451 115.700 -0.358 0.000 2.368 139 S HA -0.106 4.365 4.470 0.002 0.000 0.225 139 S C 1.575 175.983 174.600 -0.321 0.000 1.030 139 S CA 1.235 59.259 58.200 -0.294 0.000 0.999 139 S CB -0.920 62.032 63.200 -0.412 0.000 0.844 139 S HN 0.843 nan 8.310 nan 0.000 0.459 140 I N -2.731 117.530 120.570 -0.515 0.000 3.874 140 I HA 0.456 4.627 4.170 0.002 0.000 0.331 140 I C 0.255 176.208 176.117 -0.274 0.000 1.489 140 I CA -0.527 60.528 61.300 -0.410 0.000 1.187 140 I CB 0.056 37.714 38.000 -0.571 0.000 1.150 140 I HN -0.055 nan 8.210 nan 0.000 0.412 141 K N 0.316 120.584 120.400 -0.220 0.000 3.495 141 K HA -0.206 4.115 4.320 0.002 0.000 0.315 141 K C 0.587 177.122 176.600 -0.109 0.000 1.301 141 K CA 0.904 57.109 56.287 -0.137 0.000 0.985 141 K CB -1.605 30.837 32.500 -0.097 0.000 1.244 141 K HN 0.544 nan 8.250 nan 0.000 0.433 142 R N 1.230 121.658 120.500 -0.119 0.000 2.423 142 R HA 0.086 4.427 4.340 0.002 0.000 0.248 142 R C 0.596 176.878 176.300 -0.030 0.000 1.019 142 R CA 0.049 56.135 56.100 -0.023 0.000 1.119 142 R CB 0.162 30.499 30.300 0.062 0.000 1.176 142 R HN 0.227 nan 8.270 nan 0.000 0.526 143 S N -0.189 115.435 115.700 -0.127 0.000 2.549 143 S HA 0.237 4.708 4.470 0.002 0.000 0.286 143 S C 1.388 175.988 174.600 0.000 0.000 1.314 143 S CA 1.011 59.080 58.200 -0.218 0.000 1.062 143 S CB 0.441 63.542 63.200 -0.165 0.000 0.865 143 S HN 0.698 nan 8.310 nan 0.000 0.498 144 G N 3.118 112.084 108.800 0.278 0.000 2.212 144 G HA2 -0.311 3.650 3.960 0.002 0.000 0.266 144 G HA3 -0.311 3.650 3.960 0.002 0.000 0.266 144 G C 0.433 175.393 174.900 0.100 0.000 0.978 144 G CA 0.803 46.023 45.100 0.201 0.000 0.632 144 G HN 1.577 nan 8.290 nan 0.000 0.537 145 S N -1.179 114.577 115.700 0.093 0.000 2.546 145 S HA 0.596 5.067 4.470 0.002 0.000 0.265 145 S C 1.341 175.954 174.600 0.020 0.000 1.190 145 S CA 0.578 58.805 58.200 0.044 0.000 1.014 145 S CB 0.860 64.090 63.200 0.048 0.000 1.087 145 S HN 0.135 nan 8.310 nan 0.000 0.525 146 Q N 0.436 120.247 119.800 0.019 0.000 1.917 146 Q HA -0.007 4.334 4.340 0.002 0.000 0.205 146 Q C 2.617 178.611 176.000 -0.010 0.000 0.988 146 Q CA 2.074 57.879 55.803 0.002 0.000 0.851 146 Q CB -1.396 27.352 28.738 0.017 0.000 0.916 146 Q HN 0.907 nan 8.270 nan 0.000 0.424 147 A N 0.268 123.111 122.820 0.039 0.000 2.131 147 A HA -0.227 4.094 4.320 0.002 0.000 0.220 147 A C 1.928 179.438 177.584 -0.123 0.000 1.158 147 A CA 1.785 53.862 52.037 0.066 0.000 0.665 147 A CB -0.851 18.281 19.000 0.220 0.000 0.795 147 A HN 0.583 nan 8.150 nan 0.000 0.460 148 H N -0.970 117.826 119.070 -0.456 0.000 2.307 148 H HA -0.083 4.474 4.556 0.002 0.000 0.303 148 H C 1.859 176.899 175.328 -0.479 0.000 1.073 148 H CA 1.241 56.731 56.048 -0.930 0.000 1.338 148 H CB 0.166 29.523 29.762 -0.675 0.000 1.389 148 H HN 0.375 nan 8.280 nan 0.000 0.503 149 E N 0.830 120.823 120.200 -0.346 0.000 2.110 149 E HA -0.164 4.187 4.350 0.002 0.000 0.193 149 E C 2.036 178.508 176.600 -0.213 0.000 0.988 149 E CA 0.868 57.078 56.400 -0.317 0.000 0.804 149 E CB -0.193 29.392 29.700 -0.193 0.000 0.745 149 E HN 0.600 nan 8.360 nan 0.000 0.458 150 E N 0.073 120.185 120.200 -0.146 0.000 2.347 150 E HA -0.128 4.223 4.350 0.002 0.000 0.196 150 E C 1.933 178.497 176.600 -0.061 0.000 1.008 150 E CA 0.436 56.788 56.400 -0.079 0.000 0.852 150 E CB 0.184 29.863 29.700 -0.036 0.000 0.783 150 E HN -0.102 nan 8.360 nan 0.000 0.505 151 R N -0.068 120.377 120.500 -0.092 0.000 2.140 151 R HA 0.074 4.416 4.340 0.002 0.000 0.213 151 R C 1.806 178.073 176.300 -0.054 0.000 1.059 151 R CA 0.757 56.846 56.100 -0.020 0.000 1.000 151 R CB -0.240 30.100 30.300 0.068 0.000 0.910 151 R HN 0.178 nan 8.270 nan 0.000 0.455 152 L N 0.354 121.490 121.223 -0.144 0.000 2.131 152 L HA -0.154 4.187 4.340 0.002 0.000 0.210 152 L C 2.374 179.176 176.870 -0.113 0.000 1.092 152 L CA 1.502 56.252 54.840 -0.150 0.000 0.759 152 L CB -0.347 41.571 42.059 -0.235 0.000 0.903 152 L HN 0.310 nan 8.230 nan 0.000 0.435 153 Q N -0.279 119.463 119.800 -0.097 0.000 2.046 153 Q HA -0.212 4.129 4.340 0.002 0.000 0.200 153 Q C 2.133 178.109 176.000 -0.040 0.000 0.975 153 Q CA 1.456 57.219 55.803 -0.065 0.000 0.836 153 Q CB -0.079 28.626 28.738 -0.055 0.000 0.896 153 Q HN 0.503 nan 8.270 nan 0.000 0.428 154 E N -0.022 120.165 120.200 -0.021 0.000 2.097 154 E HA -0.202 4.149 4.350 0.002 0.000 0.196 154 E C 2.077 178.681 176.600 0.006 0.000 1.000 154 E CA 1.585 57.993 56.400 0.013 0.000 0.804 154 E CB -0.041 29.687 29.700 0.046 0.000 0.740 154 E HN 0.161 nan 8.360 nan 0.000 0.454 155 V N 1.639 121.526 119.914 -0.046 0.000 2.307 155 V HA -0.224 3.897 4.120 0.002 0.000 0.245 155 V C 2.141 178.148 176.094 -0.145 0.000 1.045 155 V CA 1.721 63.927 62.300 -0.157 0.000 1.024 155 V CB -0.499 31.136 31.823 -0.313 0.000 0.651 155 V HN 0.223 nan 8.190 nan 0.000 0.449 156 E N 0.704 120.841 120.200 -0.105 0.000 2.031 156 E HA -0.236 4.115 4.350 0.002 0.000 0.193 156 E C 2.407 178.986 176.600 -0.035 0.000 0.994 156 E CA 1.452 57.808 56.400 -0.073 0.000 0.800 156 E CB -0.414 29.248 29.700 -0.063 0.000 0.752 156 E HN 0.566 nan 8.360 nan 0.000 0.447 157 A N 1.616 124.424 122.820 -0.020 0.000 1.892 157 A HA -0.297 4.024 4.320 0.002 0.000 0.218 157 A C 2.073 179.672 177.584 0.024 0.000 1.188 157 A CA 2.017 54.056 52.037 0.003 0.000 0.631 157 A CB -0.580 18.425 19.000 0.009 0.000 0.822 157 A HN 0.275 nan 8.150 nan 0.000 0.447 158 E N -0.683 119.541 120.200 0.041 0.000 2.107 158 E HA -0.075 4.276 4.350 0.002 0.000 0.191 158 E C 1.908 178.563 176.600 0.092 0.000 0.982 158 E CA 1.094 57.548 56.400 0.090 0.000 0.809 158 E CB -0.017 29.778 29.700 0.158 0.000 0.756 158 E HN 0.388 nan 8.360 nan 0.000 0.459 159 V N 1.042 120.992 119.914 0.059 0.000 2.379 159 V HA -0.182 3.939 4.120 0.002 0.000 0.245 159 V C 2.422 178.537 176.094 0.035 0.000 1.044 159 V CA 1.560 63.895 62.300 0.057 0.000 1.036 159 V CB -0.726 31.106 31.823 0.016 0.000 0.664 159 V HN 0.354 nan 8.190 nan 0.000 0.453 160 A N 0.546 123.376 122.820 0.017 0.000 1.986 160 A HA -0.211 4.110 4.320 0.002 0.000 0.220 160 A C 2.304 179.900 177.584 0.020 0.000 1.171 160 A CA 2.567 54.611 52.037 0.011 0.000 0.640 160 A CB -0.454 18.547 19.000 0.002 0.000 0.811 160 A HN 0.622 nan 8.150 nan 0.000 0.451 161 S N -2.252 113.465 115.700 0.030 0.000 2.520 161 S HA 0.074 4.545 4.470 0.002 0.000 0.219 161 S C 1.354 175.978 174.600 0.040 0.000 1.028 161 S CA 0.743 58.961 58.200 0.031 0.000 0.921 161 S CB 0.244 63.463 63.200 0.030 0.000 0.844 161 S HN 0.830 nan 8.310 nan 0.000 0.495 162 T N -2.022 112.563 114.554 0.052 0.000 3.058 162 T HA 0.482 4.833 4.350 0.002 0.000 0.278 162 T C 1.506 176.239 174.700 0.055 0.000 0.974 162 T CA 0.728 62.864 62.100 0.060 0.000 0.893 162 T CB 0.171 69.091 68.868 0.086 0.000 1.138 162 T HN 0.621 nan 8.240 nan 0.000 0.529 163 G N 0.504 109.334 108.800 0.050 0.000 2.205 163 G HA2 -0.258 3.703 3.960 0.002 0.000 0.269 163 G HA3 -0.258 3.703 3.960 0.002 0.000 0.269 163 G C 0.253 175.187 174.900 0.055 0.000 0.977 163 G CA 0.930 46.056 45.100 0.043 0.000 0.652 163 G HN 1.059 nan 8.290 nan 0.000 0.539 164 T N -1.770 112.831 114.554 0.078 0.000 2.671 164 T HA 0.695 5.046 4.350 0.002 0.000 0.300 164 T C -1.123 173.689 174.700 0.188 0.000 1.238 164 T CA 0.388 62.541 62.100 0.088 0.000 1.020 164 T CB 1.463 70.300 68.868 -0.051 0.000 1.503 164 T HN 1.482 nan 8.240 nan 0.000 0.497 165 Y N -0.849 119.375 120.300 -0.127 0.000 2.853 165 Y HA 0.837 5.388 4.550 0.002 0.000 0.326 165 Y C -1.599 174.115 175.900 -0.309 0.000 1.384 165 Y CA -1.166 56.894 58.100 -0.067 0.000 1.077 165 Y CB 0.647 39.117 38.460 0.016 0.000 1.395 165 Y HN 0.789 nan 8.280 nan 0.000 0.451 166 H N 0.174 119.260 119.070 0.026 0.000 2.821 166 H HA 0.701 5.258 4.556 0.002 0.000 0.373 166 H C -1.165 174.208 175.328 0.076 0.000 1.165 166 H CA -0.830 55.181 56.048 -0.063 0.000 1.154 166 H CB 2.073 31.842 29.762 0.013 0.000 1.765 166 H HN 0.714 nan 8.280 nan 0.000 0.549 167 L N 2.275 123.588 121.223 0.149 0.000 2.343 167 L HA 0.470 4.811 4.340 0.002 0.000 0.275 167 L C 0.228 177.179 176.870 0.135 0.000 1.056 167 L CA -1.040 53.904 54.840 0.173 0.000 0.804 167 L CB 0.738 42.874 42.059 0.128 0.000 1.203 167 L HN 0.404 nan 8.230 nan 0.000 0.440 168 R N 1.541 122.100 120.500 0.098 0.000 2.490 168 R HA 0.050 4.391 4.340 0.002 0.000 0.278 168 R C 0.867 177.167 176.300 -0.001 0.000 1.069 168 R CA -0.286 55.837 56.100 0.038 0.000 1.080 168 R CB 0.802 31.106 30.300 0.007 0.000 1.030 168 R HN 0.684 nan 8.270 nan 0.000 0.491 169 E N 1.664 121.863 120.200 -0.002 0.000 2.108 169 E HA -0.290 4.061 4.350 0.002 0.000 0.203 169 E C 1.327 177.916 176.600 -0.018 0.000 1.022 169 E CA 2.550 58.940 56.400 -0.016 0.000 0.823 169 E CB 0.162 29.855 29.700 -0.011 0.000 0.744 169 E HN 0.690 nan 8.360 nan 0.000 0.456 170 S N -0.038 115.649 115.700 -0.023 0.000 2.368 170 S HA -0.193 4.278 4.470 0.002 0.000 0.224 170 S C 1.820 176.416 174.600 -0.007 0.000 1.029 170 S CA 1.246 59.454 58.200 0.014 0.000 0.988 170 S CB -0.360 62.871 63.200 0.052 0.000 0.838 170 S HN 0.363 nan 8.310 nan 0.000 0.462 171 E N 1.259 121.311 120.200 -0.247 0.000 2.031 171 E HA -0.106 4.245 4.350 0.002 0.000 0.193 171 E C 2.072 178.819 176.600 0.246 0.000 0.994 171 E CA 1.214 57.490 56.400 -0.206 0.000 0.800 171 E CB -0.440 29.144 29.700 -0.193 0.000 0.752 171 E HN 0.391 nan 8.360 nan 0.000 0.447 172 L N 1.031 122.309 121.223 0.092 0.000 1.997 172 L HA -0.245 4.096 4.340 0.002 0.000 0.216 172 L C 2.291 179.169 176.870 0.014 0.000 1.074 172 L CA 1.601 56.430 54.840 -0.019 0.000 0.763 172 L CB -0.486 41.499 42.059 -0.123 0.000 0.890 172 L HN -0.009 nan 8.230 nan 0.000 0.434 173 V N -0.628 119.318 119.914 0.053 0.000 2.287 173 V HA -0.340 3.781 4.120 0.002 0.000 0.248 173 V C 2.283 178.489 176.094 0.187 0.000 1.053 173 V CA 2.233 64.576 62.300 0.072 0.000 1.027 173 V CB -0.939 30.923 31.823 0.065 0.000 0.646 173 V HN 0.599 nan 8.190 nan 0.000 0.447 174 F N 1.896 121.944 119.950 0.163 0.000 2.102 174 F HA -0.056 4.472 4.527 0.002 0.000 0.298 174 F C 2.217 178.178 175.800 0.269 0.000 1.105 174 F CA 1.827 59.981 58.000 0.256 0.000 1.239 174 F CB -0.934 38.303 39.000 0.394 0.000 0.991 174 F HN 0.133 nan 8.300 nan 0.000 0.474 175 G N -0.106 108.866 108.800 0.288 0.000 2.476 175 G HA2 -0.293 3.668 3.960 0.002 0.000 0.218 175 G HA3 -0.293 3.668 3.960 0.002 0.000 0.218 175 G C 1.799 176.611 174.900 -0.146 0.000 1.164 175 G CA 1.034 46.162 45.100 0.047 0.000 0.768 175 G HN 0.654 nan 8.290 nan 0.000 0.560 176 A N 0.647 123.405 122.820 -0.104 0.000 1.898 176 A HA 0.041 4.362 4.320 0.002 0.000 0.216 176 A C 2.297 179.913 177.584 0.054 0.000 1.181 176 A CA 1.965 53.947 52.037 -0.091 0.000 0.620 176 A CB -0.369 18.589 19.000 -0.071 0.000 0.819 176 A HN 0.374 nan 8.150 nan 0.000 0.442 177 K N -0.995 119.468 120.400 0.105 0.000 2.113 177 K HA -0.228 4.094 4.320 0.002 0.000 0.208 177 K C 2.314 179.023 176.600 0.183 0.000 1.047 177 K CA 1.827 58.277 56.287 0.271 0.000 0.928 177 K CB -0.113 32.568 32.500 0.302 0.000 0.716 177 K HN 0.461 nan 8.250 nan 0.000 0.446 178 Q N -0.040 119.683 119.800 -0.128 0.000 2.230 178 Q HA 0.024 4.365 4.340 0.002 0.000 0.202 178 Q C 1.736 177.630 176.000 -0.176 0.000 0.963 178 Q CA 1.262 56.886 55.803 -0.299 0.000 0.866 178 Q CB 0.049 28.458 28.738 -0.549 0.000 0.931 178 Q HN 0.342 nan 8.270 nan 0.000 0.452 179 A N -0.848 121.898 122.820 -0.124 0.000 1.968 179 A HA -0.145 4.176 4.320 0.002 0.000 0.217 179 A C 1.709 179.441 177.584 0.246 0.000 1.169 179 A CA 1.108 53.055 52.037 -0.151 0.000 0.638 179 A CB -0.923 17.689 19.000 -0.646 0.000 0.812 179 A HN 0.658 nan 8.150 nan 0.000 0.446 180 W N 1.064 122.453 121.300 0.149 0.000 2.378 180 W HA -0.111 4.550 4.660 0.002 0.000 0.313 180 W C 2.324 178.820 176.519 -0.039 0.000 1.197 180 W CA 1.450 58.848 57.345 0.088 0.000 1.304 180 W CB -0.758 28.730 29.460 0.046 0.000 1.148 180 W HN 0.353 nan 8.180 nan 0.000 0.494 181 R N 0.353 120.786 120.500 -0.111 0.000 2.119 181 R HA -0.219 4.122 4.340 0.002 0.000 0.246 181 R C 1.576 177.716 176.300 -0.268 0.000 1.146 181 R CA 2.008 57.815 56.100 -0.489 0.000 0.962 181 R CB -0.686 29.027 30.300 -0.979 0.000 0.863 181 R HN 0.124 nan 8.270 nan 0.000 0.442 182 N N 0.243 118.847 118.700 -0.160 0.000 2.521 182 N HA -0.006 4.735 4.740 0.002 0.000 0.188 182 N C -0.477 174.996 175.510 -0.062 0.000 1.146 182 N CA 0.672 53.652 53.050 -0.117 0.000 0.893 182 N CB 0.441 38.865 38.487 -0.105 0.000 0.975 182 N HN 0.187 nan 8.380 nan 0.000 0.451 183 A N 1.823 124.650 122.820 0.011 0.000 2.437 183 A HA 0.314 4.635 4.320 0.002 0.000 0.303 183 A C -1.318 176.247 177.584 -0.032 0.000 1.324 183 A CA -1.110 50.940 52.037 0.021 0.000 0.983 183 A CB 0.460 19.518 19.000 0.096 0.000 1.142 183 A HN -0.028 nan 8.150 nan 0.000 0.541 184 P HA -0.092 nan 4.420 nan 0.000 0.220 184 P C 1.056 178.308 177.300 -0.080 0.000 1.148 184 P CA 1.054 64.099 63.100 -0.092 0.000 0.803 184 P CB 0.176 31.789 31.700 -0.145 0.000 0.782 185 R N -2.048 118.376 120.500 -0.126 0.000 2.317 185 R HA 0.143 4.484 4.340 0.002 0.000 0.208 185 R C 0.231 176.517 176.300 -0.024 0.000 0.914 185 R CA -0.161 55.878 56.100 -0.101 0.000 1.060 185 R CB -0.510 29.585 30.300 -0.341 0.000 1.015 185 R HN 0.178 nan 8.270 nan 0.000 0.498 186 C N 0.258 119.533 119.300 -0.042 0.000 2.325 186 C HA 0.209 4.670 4.460 0.002 0.000 0.347 186 C C 1.951 176.846 174.990 -0.157 0.000 1.263 186 C CA -0.659 58.353 59.018 -0.010 0.000 1.806 186 C CB 0.662 28.476 27.740 0.123 0.000 2.405 186 C HN 0.292 nan 8.230 nan 0.000 0.537 187 V N 5.973 125.775 119.914 -0.187 0.000 3.129 187 V HA 0.169 4.290 4.120 0.002 0.000 0.259 187 V C 1.922 177.975 176.094 -0.068 0.000 1.116 187 V CA 2.213 64.300 62.300 -0.354 0.000 1.127 187 V CB -0.149 31.513 31.823 -0.268 0.000 0.742 187 V HN 1.093 nan 8.190 nan 0.000 0.474 188 G N -0.670 108.146 108.800 0.027 0.000 3.088 188 G HA2 -0.034 3.927 3.960 0.002 0.000 0.212 188 G HA3 -0.034 3.927 3.960 0.002 0.000 0.212 188 G C 1.369 176.264 174.900 -0.008 0.000 1.173 188 G CA -0.207 44.937 45.100 0.073 0.000 0.779 188 G HN 0.458 nan 8.290 nan 0.000 0.540 189 R N -0.380 120.021 120.500 -0.165 0.000 2.285 189 R HA 0.004 4.346 4.340 0.002 0.000 0.213 189 R C 2.083 177.956 176.300 -0.712 0.000 1.068 189 R CA 0.204 55.913 56.100 -0.653 0.000 1.004 189 R CB -0.243 29.643 30.300 -0.691 0.000 0.873 189 R HN 0.382 nan 8.270 nan 0.000 0.467 190 I N 1.317 121.644 120.570 -0.404 0.000 2.381 190 I HA -0.299 3.872 4.170 0.002 0.000 0.255 190 I C 1.570 177.605 176.117 -0.136 0.000 1.140 190 I CA 1.712 62.955 61.300 -0.095 0.000 1.404 190 I CB 0.031 38.065 38.000 0.056 0.000 1.075 190 I HN 0.122 nan 8.210 nan 0.000 0.433 191 Q N -0.380 119.256 119.800 -0.273 0.000 2.319 191 Q HA -0.046 4.295 4.340 0.002 0.000 0.202 191 Q C 1.743 177.386 176.000 -0.596 0.000 0.896 191 Q CA 0.461 56.110 55.803 -0.256 0.000 0.942 191 Q CB -0.379 28.348 28.738 -0.018 0.000 1.083 191 Q HN 0.833 nan 8.270 nan 0.000 0.510 192 W N 0.004 120.676 121.300 -1.047 0.000 2.313 192 W HA -0.136 4.525 4.660 0.002 0.000 0.293 192 W C 1.149 177.440 176.519 -0.380 0.000 1.216 192 W CA 1.204 57.782 57.345 -1.277 0.000 1.223 192 W CB -1.262 27.623 29.460 -0.958 0.000 1.138 192 W HN 0.076 nan 8.180 nan 0.000 0.535 193 G N 1.045 109.240 108.800 -1.009 0.000 2.511 193 G HA2 -0.147 3.814 3.960 0.002 0.000 0.217 193 G HA3 -0.147 3.814 3.960 0.002 0.000 0.217 193 G C 0.781 175.508 174.900 -0.289 0.000 1.133 193 G CA -0.119 44.474 45.100 -0.845 0.000 0.792 193 G HN 0.195 nan 8.290 nan 0.000 0.539 194 K N 0.353 120.671 120.400 -0.137 0.000 2.244 194 K HA 0.498 4.819 4.320 0.002 0.000 0.263 194 K C -1.564 175.150 176.600 0.189 0.000 1.103 194 K CA -0.503 55.804 56.287 0.033 0.000 0.966 194 K CB 0.281 32.826 32.500 0.074 0.000 1.429 194 K HN 0.099 nan 8.250 nan 0.000 0.434 195 L N 3.155 124.465 121.223 0.145 0.000 2.476 195 L HA 0.303 4.644 4.340 0.002 0.000 0.269 195 L C -1.280 175.597 176.870 0.011 0.000 0.965 195 L CA -0.471 54.464 54.840 0.158 0.000 0.845 195 L CB 1.911 44.129 42.059 0.266 0.000 1.259 195 L HN 0.410 nan 8.230 nan 0.000 0.403 196 Q N 3.118 122.886 119.800 -0.053 0.000 2.288 196 Q HA 0.567 4.908 4.340 0.002 0.000 0.258 196 Q C -1.573 174.113 176.000 -0.524 0.000 0.957 196 Q CA -0.093 55.518 55.803 -0.319 0.000 0.919 196 Q CB 1.340 29.838 28.738 -0.400 0.000 1.185 196 Q HN 0.547 nan 8.270 nan 0.000 0.408 197 V N 6.280 125.852 119.914 -0.570 0.000 2.357 197 V HA 0.419 4.540 4.120 0.002 0.000 0.284 197 V C -0.902 174.832 176.094 -0.601 0.000 1.018 197 V CA -0.574 61.461 62.300 -0.442 0.000 0.841 197 V CB 0.480 32.178 31.823 -0.209 0.000 0.991 197 V HN 0.655 nan 8.190 nan 0.000 0.437 198 F N 2.531 122.388 119.950 -0.154 0.000 2.404 198 F HA 0.389 4.917 4.527 0.002 0.000 0.354 198 F C 0.567 176.237 175.800 -0.217 0.000 1.122 198 F CA -0.912 56.992 58.000 -0.161 0.000 1.080 198 F CB 0.984 39.905 39.000 -0.131 0.000 1.131 198 F HN 0.391 nan 8.300 nan 0.000 0.471 199 D N 3.062 123.447 120.400 -0.025 0.000 2.352 199 D HA 0.315 4.956 4.640 0.002 0.000 0.245 199 D C 0.253 176.406 176.300 -0.245 0.000 1.224 199 D CA 0.182 54.102 54.000 -0.134 0.000 0.879 199 D CB 1.214 41.970 40.800 -0.073 0.000 1.057 199 D HN 0.651 nan 8.370 nan 0.000 0.491 200 A N 4.609 127.102 122.820 -0.545 0.000 2.545 200 A HA 0.129 4.450 4.320 0.002 0.000 0.277 200 A C 1.675 178.935 177.584 -0.539 0.000 1.301 200 A CA -0.337 51.108 52.037 -0.987 0.000 0.935 200 A CB 0.019 17.879 19.000 -1.899 0.000 1.093 200 A HN 0.540 nan 8.150 nan 0.000 0.519 201 R N 1.120 121.457 120.500 -0.271 0.000 2.285 201 R HA -0.067 4.274 4.340 0.002 0.000 0.213 201 R C -0.285 175.962 176.300 -0.087 0.000 1.068 201 R CA 1.077 57.099 56.100 -0.131 0.000 1.004 201 R CB -0.024 30.266 30.300 -0.017 0.000 0.873 201 R HN 0.646 nan 8.270 nan 0.000 0.467 202 D N -0.010 120.352 120.400 -0.064 0.000 2.638 202 D HA 0.070 4.711 4.640 0.002 0.000 0.245 202 D C -0.888 175.462 176.300 0.083 0.000 1.176 202 D CA -0.355 53.659 54.000 0.024 0.000 0.996 202 D CB 0.174 41.010 40.800 0.061 0.000 1.012 202 D HN -0.076 nan 8.370 nan 0.000 0.515 203 C N 1.316 120.639 119.300 0.037 0.000 2.535 203 C HA 0.566 5.027 4.460 0.002 0.000 0.319 203 C C 0.764 175.867 174.990 0.189 0.000 1.171 203 C CA -0.301 58.791 59.018 0.124 0.000 1.394 203 C CB 1.208 28.968 27.740 0.032 0.000 1.990 203 C HN 0.605 nan 8.230 nan 0.000 0.466 204 S N 1.417 117.278 115.700 0.269 0.000 2.780 204 S HA 0.344 4.815 4.470 0.002 0.000 0.248 204 S C -0.111 174.657 174.600 0.280 0.000 1.036 204 S CA -0.010 58.380 58.200 0.316 0.000 1.061 204 S CB -0.079 63.240 63.200 0.198 0.000 1.037 204 S HN 1.231 nan 8.310 nan 0.000 0.584 205 S N -0.123 115.748 115.700 0.286 0.000 2.533 205 S HA 0.798 5.269 4.470 0.002 0.000 0.271 205 S C 0.793 175.503 174.600 0.183 0.000 1.143 205 S CA -0.346 57.971 58.200 0.195 0.000 0.891 205 S CB 1.167 64.456 63.200 0.148 0.000 1.105 205 S HN 0.436 nan 8.310 nan 0.000 0.468 206 A N 2.008 124.912 122.820 0.140 0.000 1.892 206 A HA -0.154 4.167 4.320 0.002 0.000 0.218 206 A C 2.209 179.774 177.584 -0.033 0.000 1.188 206 A CA 1.940 54.035 52.037 0.096 0.000 0.631 206 A CB -1.091 18.037 19.000 0.214 0.000 0.822 206 A HN 0.807 nan 8.150 nan 0.000 0.447 207 Q N -0.301 119.567 119.800 0.114 0.000 2.028 207 Q HA -0.285 4.056 4.340 0.002 0.000 0.213 207 Q C 1.940 177.956 176.000 0.028 0.000 1.017 207 Q CA 2.464 58.306 55.803 0.065 0.000 0.875 207 Q CB -0.645 28.193 28.738 0.166 0.000 0.962 207 Q HN 0.848 nan 8.270 nan 0.000 0.413 208 E N -0.400 119.864 120.200 0.106 0.000 2.085 208 E HA -0.170 4.181 4.350 0.002 0.000 0.194 208 E C 2.175 178.944 176.600 0.281 0.000 0.994 208 E CA 1.213 57.714 56.400 0.169 0.000 0.801 208 E CB -0.148 29.702 29.700 0.250 0.000 0.743 208 E HN 0.345 nan 8.360 nan 0.000 0.453 209 M N -0.164 119.565 119.600 0.215 0.000 2.082 209 M HA -0.208 4.273 4.480 0.002 0.000 0.258 209 M C 2.211 178.611 176.300 0.167 0.000 1.069 209 M CA 1.403 56.802 55.300 0.166 0.000 1.102 209 M CB -0.387 32.062 32.600 -0.251 0.000 1.336 209 M HN 0.144 nan 8.290 nan 0.000 0.404 210 F N 1.295 121.079 119.950 -0.277 0.000 2.069 210 F HA -0.211 4.317 4.527 0.002 0.000 0.298 210 F C 2.385 178.091 175.800 -0.157 0.000 1.113 210 F CA 2.042 59.816 58.000 -0.377 0.000 1.214 210 F CB -0.964 37.485 39.000 -0.918 0.000 0.978 210 F HN 0.059 nan 8.300 nan 0.000 0.474 211 T N -0.244 114.164 114.554 -0.243 0.000 2.665 211 T HA -0.278 4.073 4.350 0.002 0.000 0.268 211 T C 1.765 176.285 174.700 -0.299 0.000 1.035 211 T CA 2.105 63.994 62.100 -0.352 0.000 1.151 211 T CB -0.827 67.882 68.868 -0.264 0.000 0.862 211 T HN 0.321 nan 8.240 nan 0.000 0.438 212 Y N 0.868 121.108 120.300 -0.100 0.000 2.181 212 Y HA -0.015 4.536 4.550 0.002 0.000 0.288 212 Y C 2.280 178.128 175.900 -0.087 0.000 1.146 212 Y CA 0.611 58.661 58.100 -0.083 0.000 1.164 212 Y CB -0.510 37.974 38.460 0.039 0.000 0.982 212 Y HN 0.201 nan 8.280 nan 0.000 0.515 213 I N -1.480 119.172 120.570 0.136 0.000 2.226 213 I HA -0.364 3.807 4.170 0.002 0.000 0.245 213 I C 2.170 178.238 176.117 -0.081 0.000 1.100 213 I CA 1.060 62.391 61.300 0.052 0.000 1.374 213 I CB -0.458 37.587 38.000 0.075 0.000 1.057 213 I HN 0.310 nan 8.210 nan 0.000 0.413 214 C N 0.284 119.422 119.300 -0.270 0.000 2.440 214 C HA -0.134 4.327 4.460 0.002 0.000 0.278 214 C C 2.630 177.520 174.990 -0.167 0.000 1.295 214 C CA 1.217 60.067 59.018 -0.279 0.000 1.738 214 C CB -1.490 25.962 27.740 -0.479 0.000 1.987 214 C HN 0.585 nan 8.230 nan 0.000 0.492 215 N N 0.424 119.002 118.700 -0.203 0.000 2.069 215 N HA -0.208 4.533 4.740 0.002 0.000 0.191 215 N C 1.590 176.983 175.510 -0.194 0.000 1.031 215 N CA 2.172 55.087 53.050 -0.226 0.000 0.852 215 N CB -0.544 37.733 38.487 -0.350 0.000 1.018 215 N HN 0.744 nan 8.380 nan 0.000 0.423 216 H N -0.442 118.451 119.070 -0.295 0.000 2.290 216 H HA -0.029 4.528 4.556 0.002 0.000 0.298 216 H C 2.068 177.418 175.328 0.037 0.000 1.087 216 H CA 2.212 58.158 56.048 -0.170 0.000 1.291 216 H CB -0.195 29.526 29.762 -0.068 0.000 1.369 216 H HN 0.241 nan 8.280 nan 0.000 0.492 217 I N 1.116 121.843 120.570 0.261 0.000 2.118 217 I HA -0.349 3.822 4.170 0.002 0.000 0.241 217 I C 2.736 178.922 176.117 0.115 0.000 1.070 217 I CA 1.725 63.136 61.300 0.185 0.000 1.327 217 I CB -0.488 37.558 38.000 0.076 0.000 1.034 217 I HN 0.370 nan 8.210 nan 0.000 0.405 218 K N 1.137 121.571 120.400 0.057 0.000 2.074 218 K HA -0.297 4.024 4.320 0.002 0.000 0.209 218 K C 2.238 178.878 176.600 0.067 0.000 1.048 218 K CA 2.136 58.447 56.287 0.039 0.000 0.926 218 K CB -0.841 31.661 32.500 0.004 0.000 0.713 218 K HN 0.405 nan 8.250 nan 0.000 0.444 219 Y N 0.834 121.128 120.300 -0.011 0.000 2.153 219 Y HA -0.053 4.498 4.550 0.002 0.000 0.289 219 Y C 2.333 178.267 175.900 0.057 0.000 1.127 219 Y CA 2.208 60.328 58.100 0.033 0.000 1.131 219 Y CB -0.534 37.974 38.460 0.081 0.000 0.995 219 Y HN 0.172 nan 8.280 nan 0.000 0.505 220 A N -0.772 122.154 122.820 0.176 0.000 1.969 220 A HA -0.134 4.187 4.320 0.002 0.000 0.218 220 A C 2.138 179.751 177.584 0.049 0.000 1.169 220 A CA 2.146 54.257 52.037 0.122 0.000 0.635 220 A CB -1.177 17.936 19.000 0.188 0.000 0.810 220 A HN 0.532 nan 8.150 nan 0.000 0.445 221 T N -0.676 113.909 114.554 0.052 0.000 2.851 221 T HA -0.043 4.308 4.350 0.002 0.000 0.262 221 T C 0.997 175.695 174.700 -0.003 0.000 1.043 221 T CA 0.746 62.878 62.100 0.053 0.000 1.140 221 T CB -0.449 68.457 68.868 0.064 0.000 0.872 221 T HN 0.729 nan 8.240 nan 0.000 0.446 222 N N 0.773 119.442 118.700 -0.052 0.000 2.716 222 N HA -0.276 4.465 4.740 0.002 0.000 0.250 222 N C -0.809 174.671 175.510 -0.050 0.000 1.033 222 N CA 0.084 53.082 53.050 -0.088 0.000 0.727 222 N CB -0.431 37.960 38.487 -0.160 0.000 0.950 222 N HN 0.279 nan 8.380 nan 0.000 0.541 223 R N -2.039 118.445 120.500 -0.027 0.000 3.531 223 R HA -0.211 4.130 4.340 0.002 0.000 0.280 223 R C 1.214 177.500 176.300 -0.023 0.000 1.130 223 R CA 1.494 57.581 56.100 -0.022 0.000 0.757 223 R CB -2.030 28.254 30.300 -0.027 0.000 1.218 223 R HN 0.825 nan 8.270 nan 0.000 0.454 224 G N -0.894 107.901 108.800 -0.009 0.000 2.232 224 G HA2 -0.367 3.594 3.960 0.002 0.000 0.226 224 G HA3 -0.367 3.594 3.960 0.002 0.000 0.226 224 G C 0.002 174.897 174.900 -0.008 0.000 0.996 224 G CA 0.081 45.179 45.100 -0.004 0.000 0.626 224 G HN 0.526 nan 8.290 nan 0.000 0.509 225 N N 1.218 119.900 118.700 -0.031 0.000 3.083 225 N HA 0.408 5.149 4.740 0.002 0.000 0.260 225 N C 0.085 175.567 175.510 -0.047 0.000 1.163 225 N CA -0.648 52.366 53.050 -0.060 0.000 1.060 225 N CB -0.075 38.370 38.487 -0.071 0.000 1.345 225 N HN 0.114 nan 8.380 nan 0.000 0.515 226 L N 2.351 123.572 121.223 -0.003 0.000 2.485 226 L HA 0.144 4.485 4.340 0.002 0.000 0.275 226 L C 0.778 177.744 176.870 0.160 0.000 1.207 226 L CA 0.872 55.778 54.840 0.109 0.000 0.855 226 L CB 0.234 42.444 42.059 0.253 0.000 1.114 226 L HN 0.363 nan 8.230 nan 0.000 0.485 227 R N 0.974 121.579 120.500 0.175 0.000 2.686 227 R HA 0.520 4.861 4.340 0.002 0.000 0.283 227 R C -0.704 175.757 176.300 0.269 0.000 0.978 227 R CA -0.676 55.552 56.100 0.214 0.000 0.897 227 R CB 1.913 32.203 30.300 -0.016 0.000 1.192 227 R HN 0.646 nan 8.270 nan 0.000 0.457 228 S N 1.082 116.953 115.700 0.285 0.000 2.580 228 S HA 0.679 5.150 4.470 0.002 0.000 0.274 228 S C -0.442 174.232 174.600 0.123 0.000 1.329 228 S CA -0.581 57.698 58.200 0.132 0.000 1.036 228 S CB 1.619 64.828 63.200 0.016 0.000 0.919 228 S HN 0.704 nan 8.310 nan 0.000 0.515 229 A N 1.848 124.698 122.820 0.050 0.000 2.612 229 A HA 0.810 5.131 4.320 0.002 0.000 0.293 229 A C -1.309 176.357 177.584 0.136 0.000 1.075 229 A CA -0.628 51.402 52.037 -0.011 0.000 0.680 229 A CB 1.110 20.018 19.000 -0.154 0.000 1.279 229 A HN 0.794 nan 8.150 nan 0.000 0.411 230 I N 0.179 120.833 120.570 0.140 0.000 2.865 230 I HA 0.708 4.879 4.170 0.002 0.000 0.302 230 I C -1.136 175.171 176.117 0.317 0.000 1.140 230 I CA -0.347 61.141 61.300 0.313 0.000 1.021 230 I CB 2.597 40.710 38.000 0.189 0.000 1.233 230 I HN 0.638 nan 8.210 nan 0.000 0.427 231 T N 5.223 119.942 114.554 0.275 0.000 2.881 231 T HA 0.417 4.768 4.350 0.002 0.000 0.291 231 T C -0.943 173.611 174.700 -0.243 0.000 0.990 231 T CA -0.336 61.785 62.100 0.035 0.000 0.976 231 T CB 1.619 70.486 68.868 -0.002 0.000 0.970 231 T HN 0.218 nan 8.240 nan 0.000 0.438 232 V N 4.958 124.652 119.914 -0.366 0.000 2.347 232 V HA 0.514 4.635 4.120 0.002 0.000 0.280 232 V C -0.467 175.348 176.094 -0.465 0.000 1.021 232 V CA -0.688 61.416 62.300 -0.326 0.000 0.847 232 V CB 0.190 31.789 31.823 -0.374 0.000 0.990 232 V HN 0.730 nan 8.190 nan 0.000 0.444 233 F N 5.427 125.313 119.950 -0.107 0.000 2.364 233 F HA 0.544 5.072 4.527 0.002 0.000 0.316 233 F C -1.874 173.843 175.800 -0.138 0.000 1.133 233 F CA -2.437 55.420 58.000 -0.237 0.000 1.051 233 F CB 0.410 39.253 39.000 -0.261 0.000 1.342 233 F HN 0.295 nan 8.300 nan 0.000 0.507 234 P HA 0.053 nan 4.420 nan 0.000 0.268 234 P C -1.177 176.161 177.300 0.064 0.000 1.205 234 P CA -0.400 62.652 63.100 -0.079 0.000 0.771 234 P CB 0.245 31.768 31.700 -0.294 0.000 0.858 235 Q N 2.903 122.689 119.800 -0.023 0.000 2.540 235 Q HA 0.091 4.432 4.340 0.002 0.000 0.256 235 Q C -0.115 175.799 176.000 -0.142 0.000 1.084 235 Q CA -0.227 55.337 55.803 -0.398 0.000 0.956 235 Q CB 0.368 28.656 28.738 -0.749 0.000 1.303 235 Q HN 0.335 nan 8.270 nan 0.000 0.509 236 R N 0.077 120.459 120.500 -0.197 0.000 2.679 236 R HA 0.385 4.726 4.340 0.002 0.000 0.268 236 R C -0.678 175.565 176.300 -0.095 0.000 1.044 236 R CA 0.381 56.431 56.100 -0.083 0.000 1.105 236 R CB 0.487 30.728 30.300 -0.099 0.000 0.989 236 R HN 0.741 nan 8.270 nan 0.000 0.447 237 A N 3.549 126.351 122.820 -0.030 0.000 2.398 237 A HA 0.427 4.748 4.320 0.002 0.000 0.301 237 A C -1.965 175.610 177.584 -0.015 0.000 1.041 237 A CA -1.535 50.489 52.037 -0.021 0.000 0.711 237 A CB 1.626 20.642 19.000 0.027 0.000 1.240 237 A HN 0.425 nan 8.150 nan 0.000 0.420 238 P HA -0.207 nan 4.420 nan 0.000 0.220 238 P C 1.505 178.803 177.300 -0.003 0.000 1.155 238 P CA 2.359 65.452 63.100 -0.011 0.000 0.880 238 P CB 0.287 31.985 31.700 -0.005 0.000 0.790 239 G N -1.505 107.297 108.800 0.004 0.000 2.920 239 G HA2 0.032 3.993 3.960 0.002 0.000 0.208 239 G HA3 0.032 3.993 3.960 0.002 0.000 0.208 239 G C 0.478 175.378 174.900 0.001 0.000 1.159 239 G CA 0.004 45.108 45.100 0.005 0.000 0.784 239 G HN 0.408 nan 8.290 nan 0.000 0.535 240 R N -2.136 118.363 120.500 -0.002 0.000 2.734 240 R HA 0.607 4.948 4.340 0.002 0.000 0.271 240 R C 0.080 176.370 176.300 -0.018 0.000 1.021 240 R CA -0.425 55.669 56.100 -0.011 0.000 0.893 240 R CB 0.184 30.477 30.300 -0.011 0.000 1.244 240 R HN 0.006 nan 8.270 nan 0.000 0.464 241 G N 0.378 109.158 108.800 -0.034 0.000 2.636 241 G HA2 0.238 4.199 3.960 0.002 0.000 0.246 241 G HA3 0.238 4.199 3.960 0.002 0.000 0.246 241 G C -0.859 174.010 174.900 -0.052 0.000 1.216 241 G CA -0.464 44.615 45.100 -0.034 0.000 0.854 241 G HN 0.601 nan 8.290 nan 0.000 0.572 242 D N -0.267 120.126 120.400 -0.012 0.000 2.264 242 D HA 0.240 4.881 4.640 0.002 0.000 0.249 242 D C 0.030 176.327 176.300 -0.005 0.000 1.070 242 D CA 0.043 54.065 54.000 0.036 0.000 0.912 242 D CB 0.970 41.816 40.800 0.077 0.000 1.193 242 D HN 0.128 nan 8.370 nan 0.000 0.427 243 F N 1.775 121.751 119.950 0.044 0.000 2.543 243 F HA 0.141 4.669 4.527 0.002 0.000 0.375 243 F C 1.337 177.163 175.800 0.044 0.000 1.075 243 F CA 0.375 58.389 58.000 0.024 0.000 1.225 243 F CB 0.424 39.433 39.000 0.014 0.000 1.099 243 F HN -0.156 nan 8.300 nan 0.000 0.561 244 R N 3.794 124.421 120.500 0.212 0.000 2.740 244 R HA 0.567 4.908 4.340 0.002 0.000 0.273 244 R C -1.321 175.107 176.300 0.212 0.000 0.998 244 R CA -0.996 55.238 56.100 0.223 0.000 0.900 244 R CB 2.279 32.751 30.300 0.287 0.000 1.223 244 R HN 0.579 nan 8.270 nan 0.000 0.466 245 I N 1.207 121.894 120.570 0.195 0.000 2.355 245 I HA 0.204 4.375 4.170 0.002 0.000 0.288 245 I C 0.421 176.726 176.117 0.313 0.000 0.999 245 I CA -0.441 60.967 61.300 0.181 0.000 1.163 245 I CB 1.373 39.418 38.000 0.075 0.000 1.316 245 I HN 0.524 nan 8.210 nan 0.000 0.454 246 W N 3.351 124.682 121.300 0.051 0.000 2.418 246 W HA -0.038 4.623 4.660 0.002 0.000 0.292 246 W C 0.956 177.542 176.519 0.112 0.000 1.213 246 W CA 0.183 57.605 57.345 0.128 0.000 1.283 246 W CB -0.657 28.843 29.460 0.066 0.000 1.119 246 W HN 0.392 nan 8.180 nan 0.000 0.542 247 N N 0.065 118.906 118.700 0.234 0.000 2.454 247 N HA -0.014 4.727 4.740 0.002 0.000 0.254 247 N C 1.376 176.941 175.510 0.091 0.000 1.228 247 N CA 0.890 54.005 53.050 0.108 0.000 0.900 247 N CB 0.834 39.330 38.487 0.014 0.000 1.089 247 N HN -0.069 nan 8.380 nan 0.000 0.449 248 S N 1.363 117.109 115.700 0.077 0.000 2.395 248 S HA -0.042 4.430 4.470 0.002 0.000 0.225 248 S C 0.442 175.043 174.600 0.000 0.000 1.027 248 S CA 0.684 58.920 58.200 0.060 0.000 0.965 248 S CB 0.097 63.348 63.200 0.084 0.000 0.812 248 S HN 0.632 nan 8.310 nan 0.000 0.482 249 Q N -0.626 119.160 119.800 -0.023 0.000 2.416 249 Q HA 0.528 4.869 4.340 0.002 0.000 0.279 249 Q C 0.448 176.370 176.000 -0.129 0.000 1.101 249 Q CA -0.598 55.155 55.803 -0.082 0.000 0.830 249 Q CB 1.811 30.525 28.738 -0.040 0.000 1.402 249 Q HN 0.169 nan 8.270 nan 0.000 0.445 250 L N 0.145 121.267 121.223 -0.169 0.000 2.156 250 L HA 0.052 4.393 4.340 0.002 0.000 0.208 250 L C 0.236 176.964 176.870 -0.236 0.000 1.095 250 L CA 0.675 55.417 54.840 -0.165 0.000 0.770 250 L CB 0.415 42.382 42.059 -0.153 0.000 0.914 250 L HN 0.268 nan 8.230 nan 0.000 0.439 251 V N 0.581 120.251 119.914 -0.407 0.000 2.495 251 V HA 0.522 4.643 4.120 0.002 0.000 0.298 251 V C -0.337 175.237 176.094 -0.867 0.000 1.031 251 V CA -0.723 61.168 62.300 -0.682 0.000 0.871 251 V CB 1.787 32.997 31.823 -1.022 0.000 0.988 251 V HN 0.161 nan 8.190 nan 0.000 0.432 252 R N 2.663 122.776 120.500 -0.644 0.000 2.594 252 R HA 0.424 4.765 4.340 0.002 0.000 0.265 252 R C -1.965 174.156 176.300 -0.299 0.000 1.070 252 R CA -0.752 55.094 56.100 -0.424 0.000 0.909 252 R CB 2.178 32.366 30.300 -0.187 0.000 1.243 252 R HN 0.603 nan 8.270 nan 0.000 0.455 253 Y N 0.577 120.883 120.300 0.010 0.000 2.310 253 Y HA 0.440 4.991 4.550 0.002 0.000 0.326 253 Y C 1.057 176.931 175.900 -0.044 0.000 1.151 253 Y CA -0.757 57.367 58.100 0.039 0.000 1.195 253 Y CB 0.976 39.540 38.460 0.174 0.000 1.210 253 Y HN 0.689 nan 8.280 nan 0.000 0.483 254 A N 1.756 124.618 122.820 0.071 0.000 2.520 254 A HA 0.492 4.813 4.320 0.002 0.000 0.235 254 A C 0.671 178.037 177.584 -0.363 0.000 1.065 254 A CA 0.397 52.309 52.037 -0.208 0.000 0.764 254 A CB -0.317 18.491 19.000 -0.319 0.000 1.002 254 A HN 0.956 nan 8.150 nan 0.000 0.502 255 G N 0.663 109.220 108.800 -0.405 0.000 2.675 255 G HA2 0.544 4.505 3.960 0.002 0.000 0.297 255 G HA3 0.544 4.505 3.960 0.002 0.000 0.297 255 G C -1.194 173.524 174.900 -0.303 0.000 1.399 255 G CA -0.271 44.639 45.100 -0.316 0.000 0.981 255 G HN 0.517 nan 8.290 nan 0.000 0.519 256 Y N 1.454 121.763 120.300 0.016 0.000 2.369 256 Y HA 0.425 4.976 4.550 0.002 0.000 0.337 256 Y C 0.930 176.829 175.900 -0.002 0.000 0.961 256 Y CA -1.097 57.012 58.100 0.016 0.000 1.186 256 Y CB 1.344 39.808 38.460 0.007 0.000 1.139 256 Y HN 0.473 nan 8.280 nan 0.000 0.494 257 R N 3.947 124.526 120.500 0.132 0.000 2.351 257 R HA 0.106 4.447 4.340 0.002 0.000 0.318 257 R C -0.230 176.112 176.300 0.070 0.000 1.055 257 R CA -0.002 56.143 56.100 0.076 0.000 0.968 257 R CB 0.333 30.664 30.300 0.052 0.000 0.974 257 R HN 0.722 nan 8.270 nan 0.000 0.439 258 Q N 2.603 122.434 119.800 0.052 0.000 2.185 258 Q HA 0.025 4.366 4.340 0.002 0.000 0.225 258 Q C 1.048 177.057 176.000 0.015 0.000 0.983 258 Q CA -0.631 55.190 55.803 0.029 0.000 0.950 258 Q CB 0.956 29.707 28.738 0.022 0.000 1.176 258 Q HN 0.606 nan 8.270 nan 0.000 0.510 259 Q N 1.275 121.077 119.800 0.003 0.000 2.045 259 Q HA -0.261 4.080 4.340 0.002 0.000 0.215 259 Q C 0.700 176.702 176.000 0.004 0.000 1.026 259 Q CA 2.308 58.111 55.803 -0.001 0.000 0.885 259 Q CB -0.567 28.167 28.738 -0.007 0.000 0.984 259 Q HN 0.709 nan 8.270 nan 0.000 0.414 260 D N -0.691 119.711 120.400 0.004 0.000 2.881 260 D HA 0.176 4.817 4.640 0.002 0.000 0.240 260 D C 0.776 177.081 176.300 0.009 0.000 1.249 260 D CA 0.383 54.386 54.000 0.005 0.000 0.839 260 D CB -0.274 40.527 40.800 0.003 0.000 1.042 260 D HN 0.527 nan 8.370 nan 0.000 0.475 261 G N 0.404 109.211 108.800 0.012 0.000 2.205 261 G HA2 -0.377 3.584 3.960 0.002 0.000 0.269 261 G HA3 -0.377 3.584 3.960 0.002 0.000 0.269 261 G C 0.555 175.465 174.900 0.017 0.000 0.977 261 G CA 0.781 45.890 45.100 0.016 0.000 0.652 261 G HN 0.677 nan 8.290 nan 0.000 0.539 262 S N -1.427 114.281 115.700 0.015 0.000 2.592 262 S HA 0.444 4.915 4.470 0.002 0.000 0.256 262 S C 0.370 174.980 174.600 0.016 0.000 1.369 262 S CA 0.618 58.827 58.200 0.014 0.000 0.984 262 S CB 0.904 64.111 63.200 0.011 0.000 0.919 262 S HN 1.104 nan 8.310 nan 0.000 0.576 263 V N 2.805 122.723 119.914 0.007 0.000 2.569 263 V HA 0.472 4.593 4.120 0.002 0.000 0.301 263 V C -0.446 175.640 176.094 -0.012 0.000 1.044 263 V CA -0.895 61.406 62.300 0.001 0.000 0.874 263 V CB 1.675 33.484 31.823 -0.025 0.000 1.002 263 V HN 0.896 nan 8.190 nan 0.000 0.424 264 R N 3.665 124.185 120.500 0.034 0.000 2.265 264 R HA 0.788 5.129 4.340 0.002 0.000 0.319 264 R C 0.441 176.740 176.300 -0.001 0.000 1.006 264 R CA 1.073 57.201 56.100 0.046 0.000 0.880 264 R CB 0.825 31.206 30.300 0.135 0.000 1.077 264 R HN 1.508 nan 8.270 nan 0.000 0.454 265 G N 2.906 111.624 108.800 -0.138 0.000 2.568 265 G HA2 -0.238 3.723 3.960 0.002 0.000 0.222 265 G HA3 -0.238 3.723 3.960 0.002 0.000 0.222 265 G C -1.319 173.266 174.900 -0.525 0.000 1.321 265 G CA -0.126 44.806 45.100 -0.280 0.000 0.893 265 G HN 0.752 nan 8.290 nan 0.000 0.569 266 D N 1.342 121.506 120.400 -0.392 0.000 2.352 266 D HA 0.490 5.131 4.640 0.002 0.000 0.245 266 D C -0.783 175.405 176.300 -0.187 0.000 1.224 266 D CA -1.901 51.871 54.000 -0.380 0.000 0.879 266 D CB 1.193 42.074 40.800 0.135 0.000 1.057 266 D HN 0.015 nan 8.370 nan 0.000 0.491 267 P HA -0.057 nan 4.420 nan 0.000 0.222 267 P C 0.821 178.121 177.300 0.000 0.000 1.147 267 P CA 0.777 63.831 63.100 -0.076 0.000 0.790 267 P CB 0.221 31.888 31.700 -0.055 0.000 0.780 268 A N -0.572 122.267 122.820 0.031 0.000 2.168 268 A HA -0.075 4.246 4.320 0.002 0.000 0.215 268 A C 1.357 178.986 177.584 0.073 0.000 1.152 268 A CA 1.131 53.219 52.037 0.084 0.000 0.716 268 A CB -0.728 18.348 19.000 0.126 0.000 0.794 268 A HN 0.147 nan 8.150 nan 0.000 0.465 269 N N -0.543 118.179 118.700 0.037 0.000 2.416 269 N HA 0.168 4.909 4.740 0.002 0.000 0.267 269 N C 0.816 176.312 175.510 -0.022 0.000 1.294 269 N CA 0.016 53.077 53.050 0.018 0.000 0.891 269 N CB 0.924 39.418 38.487 0.012 0.000 1.238 269 N HN 0.136 nan 8.380 nan 0.000 0.508 270 V N 0.820 120.729 119.914 -0.010 0.000 2.295 270 V HA -0.184 3.937 4.120 0.002 0.000 0.246 270 V C 2.383 178.475 176.094 -0.004 0.000 1.049 270 V CA 1.710 64.003 62.300 -0.013 0.000 1.024 270 V CB -0.122 31.706 31.823 0.009 0.000 0.648 270 V HN 0.384 nan 8.190 nan 0.000 0.447 271 E N -0.599 119.609 120.200 0.014 0.000 2.106 271 E HA -0.225 4.126 4.350 0.002 0.000 0.192 271 E C 2.106 178.644 176.600 -0.103 0.000 0.984 271 E CA 1.445 57.841 56.400 -0.005 0.000 0.806 271 E CB -0.039 29.713 29.700 0.088 0.000 0.750 271 E HN 0.519 nan 8.360 nan 0.000 0.458 272 I N 0.489 121.009 120.570 -0.082 0.000 2.500 272 I HA -0.147 4.024 4.170 0.002 0.000 0.252 272 I C 1.966 178.025 176.117 -0.095 0.000 1.142 272 I CA 1.316 62.539 61.300 -0.127 0.000 1.451 272 I CB -0.272 37.690 38.000 -0.063 0.000 1.093 272 I HN -0.017 nan 8.210 nan 0.000 0.430 273 T N 0.224 114.740 114.554 -0.063 0.000 2.788 273 T HA -0.185 4.166 4.350 0.002 0.000 0.268 273 T C 1.757 176.497 174.700 0.067 0.000 1.044 273 T CA 1.807 63.905 62.100 -0.004 0.000 1.139 273 T CB -0.254 68.596 68.868 -0.031 0.000 0.867 273 T HN 0.443 nan 8.240 nan 0.000 0.454 274 E N 0.494 120.703 120.200 0.015 0.000 2.072 274 E HA 0.014 4.365 4.350 0.002 0.000 0.191 274 E C 2.181 178.774 176.600 -0.011 0.000 0.985 274 E CA 0.626 57.039 56.400 0.021 0.000 0.801 274 E CB -0.219 29.479 29.700 -0.004 0.000 0.750 274 E HN 0.389 nan 8.360 nan 0.000 0.452 275 L N 0.244 121.424 121.223 -0.071 0.000 2.017 275 L HA -0.264 4.077 4.340 0.002 0.000 0.208 275 L C 2.576 179.466 176.870 0.034 0.000 1.073 275 L CA 0.909 55.718 54.840 -0.052 0.000 0.745 275 L CB -0.444 41.543 42.059 -0.120 0.000 0.894 275 L HN 0.338 nan 8.230 nan 0.000 0.432 276 C N -0.025 119.289 119.300 0.023 0.000 2.401 276 C HA -0.199 4.263 4.460 0.002 0.000 0.276 276 C C 2.718 177.829 174.990 0.202 0.000 1.233 276 C CA 0.741 59.789 59.018 0.051 0.000 1.753 276 C CB -0.772 26.901 27.740 -0.112 0.000 2.029 276 C HN 0.436 nan 8.230 nan 0.000 0.478 277 I N 0.031 120.737 120.570 0.227 0.000 2.353 277 I HA -0.217 3.954 4.170 0.002 0.000 0.248 277 I C 2.796 178.940 176.117 0.046 0.000 1.119 277 I CA 1.279 62.696 61.300 0.194 0.000 1.417 277 I CB -0.654 37.445 38.000 0.164 0.000 1.078 277 I HN 0.464 nan 8.210 nan 0.000 0.421 278 Q N 0.811 120.584 119.800 -0.043 0.000 2.124 278 Q HA -0.228 4.114 4.340 0.002 0.000 0.202 278 Q C 1.049 176.874 176.000 -0.293 0.000 0.977 278 Q CA 1.645 57.330 55.803 -0.197 0.000 0.850 278 Q CB -0.038 28.521 28.738 -0.297 0.000 0.901 278 Q HN 0.606 nan 8.270 nan 0.000 0.429 279 H N -1.428 117.619 119.070 -0.039 0.000 2.645 279 H HA 0.242 4.799 4.556 0.002 0.000 0.300 279 H C 0.595 175.891 175.328 -0.052 0.000 1.065 279 H CA 0.425 56.423 56.048 -0.082 0.000 1.173 279 H CB 0.250 29.909 29.762 -0.171 0.000 1.383 279 H HN 0.533 nan 8.280 nan 0.000 0.566 280 G N 0.020 108.849 108.800 0.048 0.000 2.132 280 G HA2 -0.279 3.682 3.960 0.002 0.000 0.234 280 G HA3 -0.279 3.682 3.960 0.002 0.000 0.234 280 G C -0.102 174.861 174.900 0.106 0.000 0.989 280 G CA -0.093 45.032 45.100 0.042 0.000 0.676 280 G HN 0.452 nan 8.290 nan 0.000 0.522 281 W N 2.294 123.565 121.300 -0.049 0.000 2.266 281 W HA 0.630 5.291 4.660 0.002 0.000 0.317 281 W C 0.449 176.957 176.519 -0.019 0.000 1.310 281 W CA 0.047 57.369 57.345 -0.038 0.000 1.207 281 W CB 0.687 30.133 29.460 -0.025 0.000 1.199 281 W HN 0.090 nan 8.180 nan 0.000 0.544 282 T N 9.645 123.929 114.554 -0.449 0.000 2.737 282 T HA 0.198 4.549 4.350 0.002 0.000 0.296 282 T C -2.196 171.695 174.700 -1.348 0.000 0.922 282 T CA -0.835 60.895 62.100 -0.616 0.000 1.079 282 T CB 0.501 69.154 68.868 -0.357 0.000 0.892 282 T HN 0.207 nan 8.240 nan 0.000 0.514 283 P HA 0.338 nan 4.420 nan 0.000 0.282 283 P C 0.534 177.444 177.300 -0.649 0.000 1.249 283 P CA -0.389 61.981 63.100 -1.216 0.000 0.806 283 P CB 0.901 32.311 31.700 -0.484 0.000 0.984 284 G N 1.783 110.363 108.800 -0.367 0.000 2.489 284 G HA2 0.168 4.129 3.960 0.002 0.000 0.271 284 G HA3 0.168 4.129 3.960 0.002 0.000 0.271 284 G C 0.452 175.153 174.900 -0.330 0.000 1.427 284 G CA -0.201 44.819 45.100 -0.133 0.000 1.057 284 G HN 0.702 nan 8.290 nan 0.000 0.532 285 N N -1.815 116.750 118.700 -0.225 0.000 1.997 285 N HA 0.149 4.890 4.740 0.002 0.000 0.225 285 N C 0.588 176.055 175.510 -0.071 0.000 1.383 285 N CA 0.513 53.321 53.050 -0.402 0.000 0.770 285 N CB -0.164 38.127 38.487 -0.327 0.000 1.178 285 N HN 0.696 nan 8.380 nan 0.000 0.515 286 G N 0.615 109.472 108.800 0.096 0.000 2.535 286 G HA2 0.304 4.265 3.960 0.002 0.000 0.282 286 G HA3 0.304 4.265 3.960 0.002 0.000 0.282 286 G C 0.531 175.515 174.900 0.141 0.000 1.350 286 G CA -0.582 44.589 45.100 0.118 0.000 1.039 286 G HN 0.200 nan 8.290 nan 0.000 0.509 287 R N -1.324 119.158 120.500 -0.031 0.000 2.290 287 R HA 0.164 4.505 4.340 0.002 0.000 0.197 287 R C -0.345 175.497 176.300 -0.763 0.000 0.913 287 R CA 0.358 56.251 56.100 -0.345 0.000 1.040 287 R CB 0.430 30.425 30.300 -0.509 0.000 0.992 287 R HN 0.349 nan 8.270 nan 0.000 0.500 288 F N 1.162 121.069 119.950 -0.072 0.000 2.619 288 F HA 0.251 4.779 4.527 0.002 0.000 0.382 288 F C -0.728 175.022 175.800 -0.082 0.000 1.466 288 F CA -1.303 56.414 58.000 -0.472 0.000 1.137 288 F CB 0.643 39.252 39.000 -0.651 0.000 1.205 288 F HN -0.251 nan 8.300 nan 0.000 0.525 289 D N 1.917 122.466 120.400 0.249 0.000 2.365 289 D HA 0.172 4.813 4.640 0.002 0.000 0.237 289 D C 0.327 176.860 176.300 0.389 0.000 1.190 289 D CA 0.117 54.329 54.000 0.353 0.000 0.867 289 D CB 1.907 42.976 40.800 0.449 0.000 1.050 289 D HN -0.064 nan 8.370 nan 0.000 0.491 290 V N 3.648 123.777 119.914 0.359 0.000 2.509 290 V HA -0.093 4.028 4.120 0.002 0.000 0.297 290 V C 1.143 177.257 176.094 0.033 0.000 1.014 290 V CA 0.003 62.416 62.300 0.188 0.000 1.127 290 V CB -0.169 31.729 31.823 0.125 0.000 0.925 290 V HN 0.357 nan 8.190 nan 0.000 0.480 291 L N 8.352 129.495 121.223 -0.134 0.000 2.452 291 L HA 0.332 4.673 4.340 0.002 0.000 0.267 291 L C -1.631 174.985 176.870 -0.423 0.000 1.188 291 L CA -1.366 53.227 54.840 -0.412 0.000 0.821 291 L CB 0.941 42.785 42.059 -0.358 0.000 1.102 291 L HN 0.494 nan 8.230 nan 0.000 0.470 292 P HA 0.193 nan 4.420 nan 0.000 0.276 292 P C -1.121 175.995 177.300 -0.307 0.000 1.252 292 P CA -0.428 62.404 63.100 -0.446 0.000 0.802 292 P CB 0.787 32.124 31.700 -0.606 0.000 1.035 293 L N 1.461 122.588 121.223 -0.159 0.000 2.275 293 L HA 0.364 4.705 4.340 0.002 0.000 0.288 293 L C 0.444 177.275 176.870 -0.064 0.000 1.046 293 L CA -0.748 54.049 54.840 -0.073 0.000 0.805 293 L CB 0.544 42.619 42.059 0.027 0.000 1.193 293 L HN 0.224 nan 8.230 nan 0.000 0.426 294 L N 5.420 126.592 121.223 -0.084 0.000 2.255 294 L HA 0.434 4.776 4.340 0.002 0.000 0.289 294 L C -0.512 176.277 176.870 -0.136 0.000 1.046 294 L CA -0.094 54.635 54.840 -0.185 0.000 0.816 294 L CB 0.775 42.659 42.059 -0.291 0.000 1.197 294 L HN 0.450 nan 8.230 nan 0.000 0.427 295 L N 4.388 125.564 121.223 -0.077 0.000 2.346 295 L HA 0.555 4.896 4.340 0.002 0.000 0.276 295 L C -0.389 176.418 176.870 -0.105 0.000 1.006 295 L CA -0.487 54.335 54.840 -0.031 0.000 0.817 295 L CB 1.862 43.937 42.059 0.027 0.000 1.272 295 L HN 0.543 nan 8.230 nan 0.000 0.421 296 Q N 2.497 122.252 119.800 -0.075 0.000 2.310 296 Q HA 0.716 5.057 4.340 0.002 0.000 0.270 296 Q C -1.342 174.619 176.000 -0.066 0.000 1.025 296 Q CA -0.588 55.160 55.803 -0.093 0.000 0.772 296 Q CB 2.322 31.029 28.738 -0.052 0.000 1.253 296 Q HN 0.795 nan 8.270 nan 0.000 0.450 297 A N 4.784 127.519 122.820 -0.143 0.000 2.279 297 A HA 0.679 5.000 4.320 0.002 0.000 0.303 297 A C -2.432 174.897 177.584 -0.425 0.000 1.108 297 A CA -1.652 50.157 52.037 -0.380 0.000 0.830 297 A CB 0.199 19.076 19.000 -0.204 0.000 1.106 297 A HN 0.632 nan 8.150 nan 0.000 0.493 298 P HA 0.043 nan 4.420 nan 0.000 0.260 298 P C -0.457 176.730 177.300 -0.189 0.000 1.172 298 P CA 0.930 63.801 63.100 -0.382 0.000 0.760 298 P CB 0.179 31.641 31.700 -0.396 0.000 0.773 299 D N -0.354 119.984 120.400 -0.103 0.000 3.059 299 D HA -0.164 4.477 4.640 0.002 0.000 0.213 299 D C 0.106 176.379 176.300 -0.045 0.000 1.144 299 D CA 1.362 55.332 54.000 -0.050 0.000 0.975 299 D CB -0.519 40.255 40.800 -0.044 0.000 1.125 299 D HN 0.457 nan 8.370 nan 0.000 0.412 300 E N -0.262 119.896 120.200 -0.070 0.000 2.227 300 E HA 0.658 5.009 4.350 0.002 0.000 0.268 300 E C 0.420 176.973 176.600 -0.078 0.000 0.990 300 E CA -0.520 55.839 56.400 -0.069 0.000 0.856 300 E CB 1.237 30.887 29.700 -0.084 0.000 1.159 300 E HN 0.170 nan 8.360 nan 0.000 0.401 301 A N 2.959 125.722 122.820 -0.094 0.000 2.507 301 A HA 0.239 4.560 4.320 0.002 0.000 0.235 301 A C -1.960 175.440 177.584 -0.307 0.000 1.070 301 A CA -0.681 51.254 52.037 -0.170 0.000 0.768 301 A CB -0.676 18.236 19.000 -0.146 0.000 1.011 301 A HN 0.306 nan 8.150 nan 0.000 0.502 302 P HA 0.277 nan 4.420 nan 0.000 0.274 302 P C -0.643 176.318 177.300 -0.565 0.000 1.231 302 P CA -0.023 62.660 63.100 -0.695 0.000 0.790 302 P CB 0.778 31.665 31.700 -1.355 0.000 0.951 303 E N 0.401 120.372 120.200 -0.382 0.000 2.221 303 E HA 0.497 4.848 4.350 0.002 0.000 0.268 303 E C -0.938 175.339 176.600 -0.538 0.000 0.933 303 E CA -1.020 55.121 56.400 -0.431 0.000 0.809 303 E CB 1.464 30.950 29.700 -0.358 0.000 1.190 303 E HN 0.234 nan 8.360 nan 0.000 0.406 304 L N 2.707 123.488 121.223 -0.736 0.000 2.282 304 L HA 0.469 4.811 4.340 0.002 0.000 0.288 304 L C -1.685 174.610 176.870 -0.957 0.000 1.033 304 L CA -0.017 54.453 54.840 -0.618 0.000 0.807 304 L CB 0.247 42.087 42.059 -0.364 0.000 1.209 304 L HN 0.406 nan 8.230 nan 0.000 0.423 305 F N 4.020 123.722 119.950 -0.412 0.000 2.547 305 F HA 0.530 5.058 4.527 0.002 0.000 0.316 305 F C -0.321 175.200 175.800 -0.465 0.000 1.121 305 F CA -0.984 56.626 58.000 -0.649 0.000 0.911 305 F CB 1.909 40.099 39.000 -1.350 0.000 1.179 305 F HN -0.012 nan 8.300 nan 0.000 0.443 306 V N 4.562 124.388 119.914 -0.147 0.000 2.383 306 V HA 0.292 4.413 4.120 0.002 0.000 0.275 306 V C 0.146 176.336 176.094 0.160 0.000 1.036 306 V CA -0.801 61.499 62.300 0.000 0.000 0.889 306 V CB 1.276 33.136 31.823 0.063 0.000 0.985 306 V HN 0.548 nan 8.190 nan 0.000 0.459 307 L N 7.643 128.975 121.223 0.181 0.000 2.513 307 L HA 0.211 4.552 4.340 0.002 0.000 0.272 307 L C -2.060 174.912 176.870 0.171 0.000 1.187 307 L CA -1.295 53.689 54.840 0.239 0.000 0.895 307 L CB 0.165 42.306 42.059 0.137 0.000 1.147 307 L HN 0.439 nan 8.230 nan 0.000 0.483 308 P HA 0.096 nan 4.420 nan 0.000 0.266 308 P C -2.052 175.299 177.300 0.085 0.000 1.215 308 P CA -1.129 62.041 63.100 0.116 0.000 0.763 308 P CB 0.404 32.159 31.700 0.093 0.000 0.806 309 P HA -0.215 nan 4.420 nan 0.000 0.218 309 P C 1.287 178.622 177.300 0.058 0.000 1.146 309 P CA 1.275 64.420 63.100 0.075 0.000 0.813 309 P CB -0.146 31.601 31.700 0.078 0.000 0.778 310 E N -0.346 119.883 120.200 0.048 0.000 2.418 310 E HA -0.108 4.243 4.350 0.002 0.000 0.197 310 E C 1.387 178.005 176.600 0.029 0.000 1.026 310 E CA 0.900 57.321 56.400 0.035 0.000 0.862 310 E CB -0.881 28.835 29.700 0.028 0.000 0.799 310 E HN 0.264 nan 8.360 nan 0.000 0.518 311 L N 0.800 122.042 121.223 0.032 0.000 2.567 311 L HA 0.090 4.431 4.340 0.002 0.000 0.225 311 L C 0.489 177.379 176.870 0.033 0.000 1.119 311 L CA 0.306 55.161 54.840 0.025 0.000 0.871 311 L CB 0.852 42.919 42.059 0.012 0.000 1.036 311 L HN -0.122 nan 8.230 nan 0.000 0.459 312 V N 1.346 121.284 119.914 0.040 0.000 2.240 312 V HA 0.198 4.319 4.120 0.002 0.000 0.265 312 V C -0.090 176.040 176.094 0.060 0.000 1.073 312 V CA -0.792 61.534 62.300 0.043 0.000 0.857 312 V CB 0.978 32.819 31.823 0.030 0.000 1.114 312 V HN -0.008 nan 8.190 nan 0.000 0.469 313 L N 4.814 126.076 121.223 0.064 0.000 2.477 313 L HA 0.290 4.631 4.340 0.002 0.000 0.272 313 L C 0.301 177.214 176.870 0.073 0.000 1.157 313 L CA 1.080 55.952 54.840 0.053 0.000 0.889 313 L CB 0.011 42.097 42.059 0.045 0.000 1.158 313 L HN 0.592 nan 8.230 nan 0.000 0.473 314 E N 3.711 123.930 120.200 0.033 0.000 2.288 314 E HA 0.492 4.843 4.350 0.002 0.000 0.268 314 E C -1.394 175.160 176.600 -0.076 0.000 0.885 314 E CA -0.949 55.469 56.400 0.031 0.000 0.767 314 E CB 2.511 32.248 29.700 0.062 0.000 1.220 314 E HN 0.338 nan 8.360 nan 0.000 0.427 315 V N 3.560 123.392 119.914 -0.137 0.000 2.350 315 V HA 0.260 4.381 4.120 0.002 0.000 0.285 315 V C -2.364 173.656 176.094 -0.123 0.000 1.014 315 V CA -2.111 60.044 62.300 -0.241 0.000 0.831 315 V CB 1.144 32.580 31.823 -0.646 0.000 1.000 315 V HN 0.512 nan 8.190 nan 0.000 0.433 316 P HA 0.163 nan 4.420 nan 0.000 0.267 316 P C -0.504 176.799 177.300 0.005 0.000 1.205 316 P CA 0.097 63.167 63.100 -0.051 0.000 0.765 316 P CB 0.444 32.124 31.700 -0.033 0.000 0.828 317 L N 3.840 125.104 121.223 0.069 0.000 2.290 317 L HA 0.390 4.731 4.340 0.002 0.000 0.284 317 L C 1.136 178.158 176.870 0.253 0.000 1.078 317 L CA -0.148 54.798 54.840 0.177 0.000 0.815 317 L CB 0.389 42.622 42.059 0.289 0.000 1.162 317 L HN 0.497 nan 8.230 nan 0.000 0.435 318 E N 2.395 122.702 120.200 0.178 0.000 2.392 318 E HA 0.428 4.779 4.350 0.002 0.000 0.269 318 E C -1.281 175.290 176.600 -0.048 0.000 0.924 318 E CA -0.923 55.578 56.400 0.167 0.000 0.784 318 E CB 2.304 32.096 29.700 0.153 0.000 1.292 318 E HN 0.495 nan 8.360 nan 0.000 0.447 319 H N 1.174 120.054 119.070 -0.317 0.000 2.492 319 H HA 0.243 4.800 4.556 0.002 0.000 0.345 319 H C -1.852 173.129 175.328 -0.578 0.000 1.136 319 H CA -2.389 53.318 56.048 -0.567 0.000 1.202 319 H CB 2.101 31.418 29.762 -0.742 0.000 1.524 319 H HN 0.417 nan 8.280 nan 0.000 0.506 320 P HA -0.107 nan 4.420 nan 0.000 0.220 320 P C 0.951 177.984 177.300 -0.446 0.000 1.148 320 P CA 1.552 64.031 63.100 -1.034 0.000 0.803 320 P CB 0.389 31.540 31.700 -0.914 0.000 0.782 321 T N -4.683 109.741 114.554 -0.217 0.000 2.964 321 T HA 0.209 4.560 4.350 0.002 0.000 0.250 321 T C 0.787 175.475 174.700 -0.021 0.000 0.982 321 T CA -0.201 61.872 62.100 -0.045 0.000 0.959 321 T CB -0.501 68.364 68.868 -0.007 0.000 1.141 321 T HN -0.068 nan 8.240 nan 0.000 0.494 322 L N 3.348 124.576 121.223 0.008 0.000 2.312 322 L HA 0.387 4.728 4.340 0.002 0.000 0.287 322 L C 1.213 177.812 176.870 -0.452 0.000 1.091 322 L CA -0.559 53.991 54.840 -0.483 0.000 0.846 322 L CB 0.807 42.176 42.059 -1.150 0.000 1.219 322 L HN 0.323 nan 8.230 nan 0.000 0.439 323 E N 3.025 123.077 120.200 -0.245 0.000 2.265 323 E HA -0.208 4.143 4.350 0.002 0.000 0.196 323 E C 1.627 178.230 176.600 0.005 0.000 0.996 323 E CA 1.090 57.450 56.400 -0.067 0.000 0.832 323 E CB -0.091 29.626 29.700 0.029 0.000 0.756 323 E HN 0.796 nan 8.360 nan 0.000 0.491 324 W N -0.051 121.308 121.300 0.099 0.000 2.584 324 W HA 0.106 4.767 4.660 0.002 0.000 0.264 324 W C 1.255 177.837 176.519 0.106 0.000 1.264 324 W CA -0.288 57.104 57.345 0.078 0.000 1.306 324 W CB -0.852 28.632 29.460 0.039 0.000 1.110 324 W HN -0.031 nan 8.180 nan 0.000 0.606 325 F N 3.154 122.955 119.950 -0.249 0.000 2.161 325 F HA -0.136 4.392 4.527 0.002 0.000 0.300 325 F C 2.640 178.476 175.800 0.059 0.000 1.089 325 F CA 2.878 60.802 58.000 -0.126 0.000 1.282 325 F CB -0.596 38.185 39.000 -0.365 0.000 1.010 325 F HN -0.082 nan 8.300 nan 0.000 0.485 326 A N -0.095 122.883 122.820 0.264 0.000 2.070 326 A HA -0.029 4.292 4.320 0.002 0.000 0.220 326 A C 2.294 179.947 177.584 0.116 0.000 1.159 326 A CA 1.405 53.556 52.037 0.189 0.000 0.656 326 A CB -1.348 17.737 19.000 0.143 0.000 0.800 326 A HN 0.442 nan 8.150 nan 0.000 0.453 327 A N -0.373 122.524 122.820 0.128 0.000 2.066 327 A HA 0.119 4.440 4.320 0.002 0.000 0.218 327 A C 1.900 179.524 177.584 0.067 0.000 1.157 327 A CA 0.964 53.063 52.037 0.104 0.000 0.670 327 A CB -0.506 18.575 19.000 0.134 0.000 0.804 327 A HN 0.475 nan 8.150 nan 0.000 0.453 328 L N -0.903 120.335 121.223 0.025 0.000 2.353 328 L HA -0.025 4.316 4.340 0.002 0.000 0.220 328 L C 1.899 178.786 176.870 0.027 0.000 1.133 328 L CA 0.673 55.498 54.840 -0.024 0.000 0.798 328 L CB -0.582 41.359 42.059 -0.197 0.000 0.922 328 L HN 0.565 nan 8.230 nan 0.000 0.445 329 G N -0.001 108.824 108.800 0.041 0.000 2.187 329 G HA2 -0.285 3.676 3.960 0.002 0.000 0.261 329 G HA3 -0.285 3.676 3.960 0.002 0.000 0.261 329 G C 0.137 175.055 174.900 0.031 0.000 1.000 329 G CA -0.115 45.020 45.100 0.058 0.000 0.718 329 G HN 0.111 nan 8.290 nan 0.000 0.519 330 L N 0.421 121.647 121.223 0.005 0.000 2.461 330 L HA 0.615 4.956 4.340 0.002 0.000 0.272 330 L C 1.145 177.864 176.870 -0.252 0.000 1.197 330 L CA 0.242 55.035 54.840 -0.078 0.000 0.836 330 L CB 0.606 42.683 42.059 0.031 0.000 1.105 330 L HN 0.670 nan 8.230 nan 0.000 0.477 331 R N 2.056 122.190 120.500 -0.611 0.000 2.752 331 R HA 0.533 4.875 4.340 0.002 0.000 0.271 331 R C -1.853 174.386 176.300 -0.102 0.000 1.026 331 R CA -0.906 54.960 56.100 -0.389 0.000 0.901 331 R CB 1.710 31.720 30.300 -0.485 0.000 1.243 331 R HN 0.607 nan 8.270 nan 0.000 0.463 332 W N 1.602 122.840 121.300 -0.103 0.000 3.248 332 W HA 0.328 4.989 4.660 0.002 0.000 0.311 332 W C -1.310 175.283 176.519 0.123 0.000 1.258 332 W CA -0.928 56.449 57.345 0.054 0.000 1.191 332 W CB 1.925 31.348 29.460 -0.062 0.000 1.389 332 W HN 0.684 nan 8.180 nan 0.000 0.561 333 Y N 1.246 121.464 120.300 -0.137 0.000 2.301 333 Y HA 0.551 5.102 4.550 0.002 0.000 0.328 333 Y C 0.787 176.938 175.900 0.419 0.000 1.242 333 Y CA 0.131 58.256 58.100 0.042 0.000 1.323 333 Y CB 0.324 38.689 38.460 -0.158 0.000 1.266 333 Y HN 0.350 nan 8.280 nan 0.000 0.527 334 A N 2.505 125.612 122.820 0.479 0.000 1.970 334 A HA 0.038 4.359 4.320 0.002 0.000 0.216 334 A C 0.598 178.530 177.584 0.580 0.000 1.170 334 A CA 0.454 52.804 52.037 0.522 0.000 0.645 334 A CB -0.321 18.826 19.000 0.246 0.000 0.816 334 A HN 0.687 nan 8.150 nan 0.000 0.447 335 L N 2.019 123.536 121.223 0.489 0.000 2.259 335 L HA 0.415 4.756 4.340 0.002 0.000 0.288 335 L C -2.598 174.433 176.870 0.268 0.000 1.051 335 L CA -2.268 52.760 54.840 0.313 0.000 0.824 335 L CB 1.423 43.606 42.059 0.208 0.000 1.206 335 L HN -0.027 nan 8.230 nan 0.000 0.429 336 P HA 0.364 nan 4.420 nan 0.000 0.291 336 P C -1.439 175.797 177.300 -0.106 0.000 1.378 336 P CA -0.306 62.685 63.100 -0.182 0.000 0.853 336 P CB 1.298 32.499 31.700 -0.832 0.000 1.002 337 A N 4.328 127.096 122.820 -0.087 0.000 2.410 337 A HA 0.485 4.806 4.320 0.002 0.000 0.289 337 A C -0.366 177.032 177.584 -0.310 0.000 1.200 337 A CA -0.657 51.269 52.037 -0.186 0.000 0.751 337 A CB 1.027 19.954 19.000 -0.121 0.000 1.161 337 A HN 0.289 nan 8.150 nan 0.000 0.459 338 V N 2.502 122.062 119.914 -0.591 0.000 2.649 338 V HA 0.457 4.578 4.120 0.002 0.000 0.292 338 V C 1.100 176.825 176.094 -0.614 0.000 1.055 338 V CA 0.944 62.856 62.300 -0.648 0.000 1.023 338 V CB 1.586 32.876 31.823 -0.887 0.000 0.992 338 V HN 1.210 nan 8.190 nan 0.000 0.480 339 S N 0.806 116.335 115.700 -0.285 0.000 2.820 339 S HA 0.026 4.497 4.470 0.002 0.000 0.265 339 S C 0.736 175.340 174.600 0.007 0.000 1.043 339 S CA 0.093 58.221 58.200 -0.121 0.000 1.245 339 S CB -0.465 62.687 63.200 -0.079 0.000 1.187 339 S HN 0.894 nan 8.310 nan 0.000 0.673 340 N N 0.689 119.401 118.700 0.019 0.000 2.235 340 N HA 0.291 5.032 4.740 0.002 0.000 0.209 340 N C 0.104 175.698 175.510 0.140 0.000 1.122 340 N CA -0.452 52.647 53.050 0.082 0.000 0.845 340 N CB 0.118 38.649 38.487 0.073 0.000 1.004 340 N HN 0.271 nan 8.380 nan 0.000 0.499 341 M N 1.705 121.416 119.600 0.184 0.000 2.404 341 M HA 0.313 4.794 4.480 0.002 0.000 0.338 341 M C -0.709 175.777 176.300 0.310 0.000 1.150 341 M CA -0.877 54.596 55.300 0.287 0.000 1.016 341 M CB 2.802 35.637 32.600 0.392 0.000 1.672 341 M HN 0.165 nan 8.290 nan 0.000 0.448 342 L N 4.140 125.511 121.223 0.247 0.000 2.312 342 L HA 0.480 4.822 4.340 0.002 0.000 0.281 342 L C -1.228 175.747 176.870 0.176 0.000 1.070 342 L CA -0.797 54.159 54.840 0.193 0.000 0.805 342 L CB 0.927 43.050 42.059 0.108 0.000 1.174 342 L HN 0.642 nan 8.230 nan 0.000 0.434 343 L N 5.317 126.633 121.223 0.155 0.000 2.262 343 L HA 0.411 4.752 4.340 0.002 0.000 0.288 343 L C -0.350 176.527 176.870 0.011 0.000 1.035 343 L CA 0.140 54.944 54.840 -0.060 0.000 0.820 343 L CB 1.034 43.022 42.059 -0.119 0.000 1.204 343 L HN 0.659 nan 8.230 nan 0.000 0.424 344 E N 6.440 126.565 120.200 -0.124 0.000 2.167 344 E HA 0.351 4.702 4.350 0.002 0.000 0.284 344 E C -1.414 175.103 176.600 -0.139 0.000 1.016 344 E CA -0.329 56.022 56.400 -0.082 0.000 0.817 344 E CB 0.881 30.526 29.700 -0.092 0.000 1.080 344 E HN 0.740 nan 8.360 nan 0.000 0.397 345 I N 2.673 123.178 120.570 -0.107 0.000 2.478 345 I HA 0.247 4.418 4.170 0.002 0.000 0.287 345 I C 0.777 176.673 176.117 -0.368 0.000 1.042 345 I CA -0.759 60.342 61.300 -0.331 0.000 1.067 345 I CB 1.972 39.708 38.000 -0.439 0.000 1.233 345 I HN 0.781 nan 8.210 nan 0.000 0.431 346 G N 4.263 112.858 108.800 -0.342 0.000 2.390 346 G HA2 -0.130 3.831 3.960 0.002 0.000 0.299 346 G HA3 -0.130 3.831 3.960 0.002 0.000 0.299 346 G C 1.028 175.988 174.900 0.100 0.000 1.002 346 G CA 0.839 45.937 45.100 -0.005 0.000 0.979 346 G HN 1.580 nan 8.290 nan 0.000 0.513 347 G N -2.168 106.640 108.800 0.014 0.000 2.179 347 G HA2 -0.247 3.714 3.960 0.002 0.000 0.260 347 G HA3 -0.247 3.714 3.960 0.002 0.000 0.260 347 G C 0.451 175.308 174.900 -0.071 0.000 0.977 347 G CA 0.614 45.722 45.100 0.014 0.000 0.641 347 G HN 1.279 nan 8.290 nan 0.000 0.533 348 L N 0.316 121.445 121.223 -0.156 0.000 2.343 348 L HA 0.646 4.987 4.340 0.002 0.000 0.275 348 L C 0.331 176.993 176.870 -0.347 0.000 1.056 348 L CA -0.683 53.951 54.840 -0.344 0.000 0.804 348 L CB 1.322 43.070 42.059 -0.520 0.000 1.203 348 L HN 0.166 nan 8.230 nan 0.000 0.440 349 E N 1.996 121.905 120.200 -0.485 0.000 2.187 349 E HA 0.430 4.782 4.350 0.002 0.000 0.268 349 E C -1.583 174.707 176.600 -0.516 0.000 0.896 349 E CA -0.451 55.748 56.400 -0.335 0.000 0.766 349 E CB 1.973 31.570 29.700 -0.171 0.000 1.142 349 E HN 0.243 nan 8.360 nan 0.000 0.408 350 F N 1.665 121.587 119.950 -0.046 0.000 2.382 350 F HA 0.126 4.654 4.527 0.002 0.000 0.361 350 F C 1.272 177.110 175.800 0.064 0.000 1.109 350 F CA -0.532 57.469 58.000 0.002 0.000 1.031 350 F CB 1.493 40.477 39.000 -0.028 0.000 1.234 350 F HN 0.438 nan 8.300 nan 0.000 0.445 351 S N 1.314 117.125 115.700 0.185 0.000 2.527 351 S HA 0.356 4.827 4.470 0.002 0.000 0.222 351 S C 0.725 175.457 174.600 0.219 0.000 0.985 351 S CA 0.252 58.555 58.200 0.171 0.000 0.921 351 S CB 0.174 63.451 63.200 0.129 0.000 0.772 351 S HN 0.512 nan 8.310 nan 0.000 0.529 352 A N 0.711 123.702 122.820 0.284 0.000 2.466 352 A HA 0.827 5.149 4.320 0.002 0.000 0.291 352 A C -0.226 177.621 177.584 0.438 0.000 1.234 352 A CA -0.226 52.001 52.037 0.316 0.000 0.752 352 A CB 0.829 19.969 19.000 0.233 0.000 1.153 352 A HN 0.860 nan 8.150 nan 0.000 0.458 353 A N 4.217 127.249 122.820 0.353 0.000 3.300 353 A HA 0.666 4.987 4.320 0.002 0.000 0.300 353 A C -3.015 174.752 177.584 0.304 0.000 1.099 353 A CA -1.104 51.114 52.037 0.301 0.000 0.846 353 A CB 0.370 19.529 19.000 0.265 0.000 1.255 353 A HN 0.487 nan 8.150 nan 0.000 0.519 354 P HA 0.387 nan 4.420 nan 0.000 0.266 354 P C -0.734 176.601 177.300 0.058 0.000 1.195 354 P CA 0.523 63.608 63.100 -0.024 0.000 0.768 354 P CB 0.199 31.825 31.700 -0.125 0.000 0.838 355 F N -0.640 119.289 119.950 -0.035 0.000 2.599 355 F HA 0.774 5.302 4.527 0.002 0.000 0.311 355 F C -0.607 175.157 175.800 -0.060 0.000 1.076 355 F CA -1.152 56.837 58.000 -0.019 0.000 0.937 355 F CB 1.600 40.492 39.000 -0.181 0.000 1.282 355 F HN 0.381 nan 8.300 nan 0.000 0.460 356 S N 0.158 115.984 115.700 0.210 0.000 2.579 356 S HA 0.961 5.432 4.470 0.002 0.000 0.272 356 S C -0.711 173.881 174.600 -0.013 0.000 1.141 356 S CA -0.179 58.075 58.200 0.091 0.000 0.843 356 S CB 1.558 64.896 63.200 0.231 0.000 1.122 356 S HN 1.505 nan 8.310 nan 0.000 0.468 357 G N -0.036 108.719 108.800 -0.076 0.000 3.495 357 G HA2 0.685 4.646 3.960 0.002 0.000 0.178 357 G HA3 0.685 4.646 3.960 0.002 0.000 0.178 357 G C -1.632 173.324 174.900 0.093 0.000 1.262 357 G CA -0.164 44.847 45.100 -0.150 0.000 1.096 357 G HN 1.195 nan 8.290 nan 0.000 0.727 358 W N -1.119 120.194 121.300 0.022 0.000 3.083 358 W HA 0.809 5.470 4.660 0.002 0.000 0.333 358 W C -1.746 174.781 176.519 0.013 0.000 1.217 358 W CA -2.215 55.154 57.345 0.039 0.000 1.170 358 W CB 0.460 29.982 29.460 0.103 0.000 1.437 358 W HN 0.381 nan 8.180 nan 0.000 0.557 359 Y N 3.222 123.707 120.300 0.308 0.000 2.511 359 Y HA 0.172 4.723 4.550 0.002 0.000 0.332 359 Y C 1.033 177.003 175.900 0.116 0.000 1.177 359 Y CA -0.382 57.786 58.100 0.113 0.000 1.422 359 Y CB 0.921 39.353 38.460 -0.047 0.000 1.271 359 Y HN 0.467 nan 8.280 nan 0.000 0.550 360 M N 2.848 122.602 119.600 0.257 0.000 2.188 360 M HA 0.164 4.645 4.480 0.002 0.000 0.357 360 M C 1.126 177.436 176.300 0.016 0.000 1.204 360 M CA -0.168 55.216 55.300 0.140 0.000 1.095 360 M CB 1.049 33.711 32.600 0.103 0.000 1.604 360 M HN 0.851 nan 8.290 nan 0.000 0.464 361 S N 1.471 117.139 115.700 -0.054 0.000 2.400 361 S HA -0.175 4.297 4.470 0.002 0.000 0.232 361 S C 1.492 175.965 174.600 -0.211 0.000 1.025 361 S CA 2.007 60.097 58.200 -0.182 0.000 0.993 361 S CB -1.303 61.827 63.200 -0.117 0.000 0.808 361 S HN 0.928 nan 8.310 nan 0.000 0.478 362 T N 0.153 114.610 114.554 -0.162 0.000 2.929 362 T HA -0.036 4.315 4.350 0.002 0.000 0.271 362 T C 1.527 176.083 174.700 -0.241 0.000 1.085 362 T CA 1.239 63.198 62.100 -0.234 0.000 1.125 362 T CB -0.553 68.139 68.868 -0.294 0.000 0.874 362 T HN 0.617 nan 8.240 nan 0.000 0.494 363 E N 0.989 121.061 120.200 -0.213 0.000 2.047 363 E HA -0.013 4.338 4.350 0.002 0.000 0.191 363 E C 2.115 178.443 176.600 -0.452 0.000 0.987 363 E CA 1.319 57.590 56.400 -0.214 0.000 0.799 363 E CB -0.287 29.412 29.700 -0.002 0.000 0.752 363 E HN 0.581 nan 8.360 nan 0.000 0.449 364 I N 0.516 120.683 120.570 -0.672 0.000 2.206 364 I HA -0.089 4.082 4.170 0.002 0.000 0.239 364 I C 2.622 178.409 176.117 -0.550 0.000 1.078 364 I CA 1.115 61.862 61.300 -0.922 0.000 1.367 364 I CB -0.611 36.754 38.000 -1.057 0.000 1.078 364 I HN 0.117 nan 8.210 nan 0.000 0.413 365 G N 0.048 108.625 108.800 -0.371 0.000 2.422 365 G HA2 -0.150 3.811 3.960 0.002 0.000 0.218 365 G HA3 -0.150 3.811 3.960 0.002 0.000 0.218 365 G C 1.599 176.394 174.900 -0.175 0.000 1.140 365 G CA 1.481 46.452 45.100 -0.216 0.000 0.775 365 G HN 0.318 nan 8.290 nan 0.000 0.545 366 T N -0.338 114.090 114.554 -0.210 0.000 3.156 366 T HA 0.125 4.476 4.350 0.002 0.000 0.236 366 T C 2.491 177.093 174.700 -0.164 0.000 0.978 366 T CA 0.082 62.080 62.100 -0.170 0.000 1.240 366 T CB 0.115 68.867 68.868 -0.195 0.000 0.951 366 T HN -0.016 nan 8.240 nan 0.000 0.420 367 R N 1.935 122.320 120.500 -0.191 0.000 2.055 367 R HA 0.055 4.396 4.340 0.002 0.000 0.228 367 R C 1.971 178.169 176.300 -0.170 0.000 1.143 367 R CA 1.297 57.298 56.100 -0.166 0.000 0.945 367 R CB -1.044 29.166 30.300 -0.151 0.000 0.841 367 R HN 0.350 nan 8.270 nan 0.000 0.429 368 D N 0.652 120.901 120.400 -0.251 0.000 2.178 368 D HA -0.078 4.563 4.640 0.002 0.000 0.201 368 D C 1.974 178.217 176.300 -0.096 0.000 0.980 368 D CA 0.980 54.832 54.000 -0.246 0.000 0.842 368 D CB 0.050 40.412 40.800 -0.730 0.000 0.948 368 D HN 0.170 nan 8.370 nan 0.000 0.472 369 L N -0.804 120.327 121.223 -0.152 0.000 2.470 369 L HA 0.097 4.438 4.340 0.002 0.000 0.219 369 L C 1.723 178.626 176.870 0.054 0.000 1.071 369 L CA 0.239 55.074 54.840 -0.009 0.000 0.850 369 L CB 0.547 42.568 42.059 -0.064 0.000 1.040 369 L HN 0.027 nan 8.230 nan 0.000 0.475 370 C N -1.278 118.017 119.300 -0.007 0.000 2.912 370 C HA 0.162 4.624 4.460 0.002 0.000 0.274 370 C C 0.633 175.619 174.990 -0.008 0.000 1.248 370 C CA -0.852 58.173 59.018 0.012 0.000 1.694 370 C CB -0.402 27.333 27.740 -0.008 0.000 2.024 370 C HN 0.293 nan 8.230 nan 0.000 0.605 371 D N 2.598 122.959 120.400 -0.065 0.000 2.488 371 D HA 0.073 4.714 4.640 0.002 0.000 0.238 371 D C -1.429 174.826 176.300 -0.076 0.000 1.138 371 D CA -1.073 52.855 54.000 -0.120 0.000 0.873 371 D CB 0.637 41.227 40.800 -0.350 0.000 1.183 371 D HN 0.165 nan 8.370 nan 0.000 0.458 372 P HA -0.123 nan 4.420 nan 0.000 0.220 372 P C 0.693 178.065 177.300 0.121 0.000 1.148 372 P CA 1.143 64.312 63.100 0.116 0.000 0.803 372 P CB 0.011 31.805 31.700 0.157 0.000 0.782 373 H N -2.554 116.533 119.070 0.028 0.000 2.517 373 H HA 0.340 4.897 4.556 0.002 0.000 0.282 373 H C 0.915 176.256 175.328 0.022 0.000 1.023 373 H CA -0.160 55.901 56.048 0.021 0.000 1.169 373 H CB 0.031 29.804 29.762 0.019 0.000 1.454 373 H HN -0.015 nan 8.280 nan 0.000 0.556 374 R N 0.072 120.422 120.500 -0.250 0.000 2.261 374 R HA 0.159 4.500 4.340 0.002 0.000 0.116 374 R C 1.172 177.438 176.300 -0.056 0.000 1.533 374 R CA -0.574 55.451 56.100 -0.124 0.000 1.423 374 R CB -0.843 29.416 30.300 -0.070 0.000 1.225 374 R HN 0.126 nan 8.270 nan 0.000 0.476 375 Y N 1.340 121.654 120.300 0.025 0.000 2.439 375 Y HA 0.017 4.568 4.550 0.002 0.000 0.292 375 Y C 0.734 176.659 175.900 0.041 0.000 1.130 375 Y CA 0.969 59.103 58.100 0.057 0.000 1.254 375 Y CB -0.157 38.377 38.460 0.122 0.000 1.000 375 Y HN 0.523 nan 8.280 nan 0.000 0.554 376 N N 0.848 119.643 118.700 0.158 0.000 2.740 376 N HA -0.216 4.525 4.740 0.002 0.000 0.248 376 N C 0.468 176.055 175.510 0.128 0.000 1.062 376 N CA 0.439 53.556 53.050 0.112 0.000 0.704 376 N CB -1.102 37.435 38.487 0.083 0.000 0.968 376 N HN 0.588 nan 8.380 nan 0.000 0.547 377 I N -3.157 117.498 120.570 0.142 0.000 3.684 377 I HA 0.005 4.176 4.170 0.002 0.000 0.304 377 I C 1.851 178.047 176.117 0.133 0.000 1.278 377 I CA -0.261 61.115 61.300 0.127 0.000 1.272 377 I CB -0.028 38.042 38.000 0.117 0.000 1.029 377 I HN 0.086 nan 8.210 nan 0.000 0.458 378 L N 1.717 123.036 121.223 0.161 0.000 1.994 378 L HA -0.160 4.181 4.340 0.002 0.000 0.208 378 L C 2.542 179.591 176.870 0.299 0.000 1.071 378 L CA 2.038 57.014 54.840 0.226 0.000 0.745 378 L CB -0.842 41.350 42.059 0.223 0.000 0.892 378 L HN 0.453 nan 8.230 nan 0.000 0.431 379 E N -0.894 119.460 120.200 0.256 0.000 2.058 379 E HA -0.253 4.098 4.350 0.002 0.000 0.194 379 E C 1.745 178.347 176.600 0.004 0.000 0.997 379 E CA 1.598 58.050 56.400 0.086 0.000 0.801 379 E CB 0.014 29.719 29.700 0.009 0.000 0.746 379 E HN 0.510 nan 8.360 nan 0.000 0.450 380 D N -0.066 120.350 120.400 0.026 0.000 2.084 380 D HA -0.155 4.486 4.640 0.002 0.000 0.194 380 D C 2.129 178.413 176.300 -0.027 0.000 0.990 380 D CA 1.291 55.279 54.000 -0.021 0.000 0.826 380 D CB -0.403 40.394 40.800 -0.005 0.000 0.971 380 D HN 0.118 nan 8.370 nan 0.000 0.453 381 V N 1.780 121.731 119.914 0.061 0.000 2.282 381 V HA -0.302 3.820 4.120 0.002 0.000 0.249 381 V C 2.590 178.755 176.094 0.118 0.000 1.057 381 V CA 2.098 64.492 62.300 0.157 0.000 1.032 381 V CB -0.945 31.032 31.823 0.257 0.000 0.645 381 V HN 0.203 nan 8.190 nan 0.000 0.447 382 A N -0.499 122.391 122.820 0.116 0.000 1.902 382 A HA -0.145 4.176 4.320 0.002 0.000 0.217 382 A C 2.402 179.953 177.584 -0.054 0.000 1.181 382 A CA 2.015 54.116 52.037 0.107 0.000 0.623 382 A CB -0.684 18.430 19.000 0.190 0.000 0.818 382 A HN 0.334 nan 8.150 nan 0.000 0.443 383 V N -1.034 118.796 119.914 -0.140 0.000 2.295 383 V HA -0.317 3.804 4.120 0.002 0.000 0.246 383 V C 2.647 178.581 176.094 -0.267 0.000 1.049 383 V CA 1.991 64.172 62.300 -0.198 0.000 1.024 383 V CB -1.029 30.677 31.823 -0.194 0.000 0.648 383 V HN 0.713 nan 8.190 nan 0.000 0.447 384 C N -0.336 118.743 119.300 -0.369 0.000 2.403 384 C HA -0.223 4.238 4.460 0.002 0.000 0.277 384 C C 2.619 177.165 174.990 -0.741 0.000 1.248 384 C CA 1.401 59.940 59.018 -0.799 0.000 1.762 384 C CB -0.944 26.092 27.740 -1.173 0.000 2.014 384 C HN 0.538 nan 8.230 nan 0.000 0.486 385 M N -0.295 119.156 119.600 -0.247 0.000 2.561 385 M HA 0.043 4.524 4.480 0.002 0.000 0.238 385 M C 0.565 176.858 176.300 -0.012 0.000 1.131 385 M CA 0.676 56.001 55.300 0.043 0.000 1.046 385 M CB -0.356 32.369 32.600 0.207 0.000 1.532 385 M HN 0.245 nan 8.290 nan 0.000 0.497 386 D N 1.771 122.105 120.400 -0.110 0.000 2.708 386 D HA -0.171 4.470 4.640 0.002 0.000 0.236 386 D C -0.876 175.399 176.300 -0.041 0.000 1.146 386 D CA 0.585 54.532 54.000 -0.088 0.000 0.662 386 D CB -0.913 39.841 40.800 -0.076 0.000 1.059 386 D HN 0.335 nan 8.370 nan 0.000 0.428 387 L N -0.046 121.158 121.223 -0.031 0.000 2.399 387 L HA 0.320 4.661 4.340 0.002 0.000 0.265 387 L C 0.926 177.763 176.870 -0.055 0.000 1.089 387 L CA -0.807 54.041 54.840 0.014 0.000 0.802 387 L CB 0.766 42.891 42.059 0.110 0.000 1.180 387 L HN -0.010 nan 8.230 nan 0.000 0.454 388 D N 0.526 120.922 120.400 -0.007 0.000 2.383 388 D HA 0.015 4.656 4.640 0.002 0.000 0.245 388 D C 0.821 177.017 176.300 -0.174 0.000 1.263 388 D CA 0.169 54.138 54.000 -0.052 0.000 0.936 388 D CB 1.049 41.863 40.800 0.023 0.000 1.053 388 D HN 0.415 nan 8.370 nan 0.000 0.507 389 T N 3.211 117.524 114.554 -0.403 0.000 3.072 389 T HA -0.035 4.317 4.350 0.002 0.000 0.266 389 T C 1.763 176.221 174.700 -0.403 0.000 1.127 389 T CA 0.600 62.202 62.100 -0.829 0.000 1.107 389 T CB 0.109 68.522 68.868 -0.758 0.000 0.910 389 T HN 0.384 nan 8.240 nan 0.000 0.513 390 R N 0.323 120.730 120.500 -0.156 0.000 2.237 390 R HA 0.072 4.413 4.340 0.002 0.000 0.219 390 R C 0.750 177.083 176.300 0.056 0.000 1.080 390 R CA 0.657 56.730 56.100 -0.046 0.000 0.995 390 R CB 0.152 30.436 30.300 -0.028 0.000 0.875 390 R HN 0.088 nan 8.270 nan 0.000 0.462 391 T N -1.520 113.124 114.554 0.149 0.000 2.956 391 T HA 0.095 4.446 4.350 0.002 0.000 0.312 391 T C 0.882 175.784 174.700 0.337 0.000 1.151 391 T CA -0.585 61.634 62.100 0.198 0.000 1.024 391 T CB 1.783 70.721 68.868 0.117 0.000 1.140 391 T HN 0.195 nan 8.240 nan 0.000 0.473 392 T N 0.258 114.943 114.554 0.219 0.000 2.951 392 T HA -0.055 4.296 4.350 0.002 0.000 0.268 392 T C 1.997 176.719 174.700 0.036 0.000 1.073 392 T CA 1.450 63.612 62.100 0.104 0.000 1.134 392 T CB -0.404 68.486 68.868 0.036 0.000 0.884 392 T HN 0.577 nan 8.240 nan 0.000 0.479 393 S N 2.083 117.826 115.700 0.071 0.000 2.515 393 S HA -0.031 4.440 4.470 0.002 0.000 0.231 393 S C 2.101 176.737 174.600 0.061 0.000 0.987 393 S CA 0.654 58.881 58.200 0.045 0.000 0.936 393 S CB -0.707 62.519 63.200 0.043 0.000 0.766 393 S HN 0.738 nan 8.310 nan 0.000 0.528 394 S N 1.652 117.424 115.700 0.121 0.000 2.562 394 S HA 0.239 4.710 4.470 0.002 0.000 0.221 394 S C 0.958 175.626 174.600 0.113 0.000 0.975 394 S CA 0.093 58.375 58.200 0.138 0.000 0.918 394 S CB -0.952 62.371 63.200 0.204 0.000 0.772 394 S HN 0.566 nan 8.310 nan 0.000 0.531 395 L N 0.626 121.865 121.223 0.026 0.000 4.001 395 L HA -0.197 4.145 4.340 0.002 0.000 0.413 395 L C 1.765 178.604 176.870 -0.051 0.000 1.185 395 L CA 0.789 55.584 54.840 -0.074 0.000 0.963 395 L CB -2.526 39.513 42.059 -0.033 0.000 1.976 395 L HN 0.748 nan 8.230 nan 0.000 0.939 396 W N 0.221 121.532 121.300 0.019 0.000 2.338 396 W HA -0.234 4.427 4.660 0.001 0.000 0.304 396 W C 1.825 178.361 176.519 0.027 0.000 1.212 396 W CA 1.467 58.826 57.345 0.024 0.000 1.264 396 W CB -0.800 28.670 29.460 0.018 0.000 1.142 396 W HN 0.221 nan 8.180 nan 0.000 0.512 397 K N 1.135 120.995 120.400 -0.900 0.000 2.020 397 K HA -0.222 4.099 4.320 0.002 0.000 0.212 397 K C 1.599 178.043 176.600 -0.261 0.000 1.050 397 K CA 2.836 58.675 56.287 -0.747 0.000 0.929 397 K CB -0.425 31.469 32.500 -1.011 0.000 0.714 397 K HN 0.080 nan 8.250 nan 0.000 0.443 398 D N 0.112 120.380 120.400 -0.220 0.000 2.097 398 D HA -0.127 4.515 4.640 0.002 0.000 0.195 398 D C 1.639 177.923 176.300 -0.026 0.000 0.989 398 D CA 1.229 55.166 54.000 -0.105 0.000 0.827 398 D CB -0.026 40.720 40.800 -0.091 0.000 0.966 398 D HN 0.123 nan 8.370 nan 0.000 0.456 399 K N 0.540 120.947 120.400 0.012 0.000 2.044 399 K HA -0.124 4.197 4.320 0.002 0.000 0.210 399 K C 2.201 178.859 176.600 0.096 0.000 1.049 399 K CA 1.435 57.762 56.287 0.067 0.000 0.927 399 K CB -0.237 32.323 32.500 0.099 0.000 0.713 399 K HN 0.116 nan 8.250 nan 0.000 0.443 400 A N 1.270 124.170 122.820 0.134 0.000 1.898 400 A HA -0.072 4.249 4.320 0.002 0.000 0.216 400 A C 2.366 180.029 177.584 0.132 0.000 1.181 400 A CA 1.680 53.824 52.037 0.177 0.000 0.620 400 A CB -0.752 18.399 19.000 0.251 0.000 0.819 400 A HN 0.340 nan 8.150 nan 0.000 0.442 401 A N -0.294 122.569 122.820 0.072 0.000 1.873 401 A HA -0.112 4.209 4.320 0.002 0.000 0.218 401 A C 2.237 179.837 177.584 0.026 0.000 1.193 401 A CA 2.098 54.152 52.037 0.028 0.000 0.629 401 A CB -1.177 17.806 19.000 -0.030 0.000 0.826 401 A HN 0.457 nan 8.150 nan 0.000 0.447 402 V N 0.280 120.213 119.914 0.032 0.000 2.287 402 V HA -0.256 3.865 4.120 0.002 0.000 0.248 402 V C 2.614 178.745 176.094 0.062 0.000 1.053 402 V CA 2.292 64.618 62.300 0.044 0.000 1.027 402 V CB -0.787 31.068 31.823 0.054 0.000 0.646 402 V HN 0.534 nan 8.190 nan 0.000 0.447 403 E N -0.155 120.095 120.200 0.083 0.000 2.072 403 E HA -0.134 4.217 4.350 0.002 0.000 0.191 403 E C 2.121 178.759 176.600 0.063 0.000 0.985 403 E CA 1.198 57.655 56.400 0.095 0.000 0.801 403 E CB -0.376 29.337 29.700 0.021 0.000 0.750 403 E HN 0.593 nan 8.360 nan 0.000 0.452 404 I N 1.521 122.158 120.570 0.113 0.000 2.163 404 I HA -0.321 3.850 4.170 0.002 0.000 0.243 404 I C 1.770 177.897 176.117 0.017 0.000 1.085 404 I CA 1.313 62.697 61.300 0.140 0.000 1.347 404 I CB -0.350 37.775 38.000 0.208 0.000 1.044 404 I HN 0.060 nan 8.210 nan 0.000 0.408 405 N N 0.413 119.111 118.700 -0.002 0.000 2.166 405 N HA -0.184 4.557 4.740 0.002 0.000 0.186 405 N C 1.682 177.171 175.510 -0.034 0.000 1.019 405 N CA 0.894 53.921 53.050 -0.038 0.000 0.856 405 N CB -0.237 38.228 38.487 -0.037 0.000 0.993 405 N HN 0.163 nan 8.380 nan 0.000 0.426 406 L N 0.827 122.035 121.223 -0.024 0.000 2.017 406 L HA -0.071 4.270 4.340 0.002 0.000 0.208 406 L C 2.088 178.873 176.870 -0.142 0.000 1.073 406 L CA 1.482 56.279 54.840 -0.071 0.000 0.745 406 L CB -0.856 41.153 42.059 -0.084 0.000 0.894 406 L HN 0.177 nan 8.230 nan 0.000 0.432 407 A N -1.298 121.396 122.820 -0.210 0.000 1.948 407 A HA -0.207 4.114 4.320 0.002 0.000 0.220 407 A C 2.296 179.826 177.584 -0.091 0.000 1.177 407 A CA 2.173 54.008 52.037 -0.337 0.000 0.636 407 A CB -1.150 17.303 19.000 -0.912 0.000 0.815 407 A HN 0.319 nan 8.150 nan 0.000 0.449 408 V N -0.231 119.656 119.914 -0.045 0.000 2.295 408 V HA -0.258 3.863 4.120 0.002 0.000 0.246 408 V C 2.583 178.720 176.094 0.071 0.000 1.049 408 V CA 2.052 64.370 62.300 0.029 0.000 1.024 408 V CB -0.722 31.042 31.823 -0.099 0.000 0.648 408 V HN 0.581 nan 8.190 nan 0.000 0.447 409 L N -0.746 120.478 121.223 0.002 0.000 1.994 409 L HA -0.222 4.119 4.340 0.002 0.000 0.208 409 L C 2.584 179.496 176.870 0.069 0.000 1.071 409 L CA 2.215 57.069 54.840 0.022 0.000 0.745 409 L CB -0.903 41.157 42.059 0.001 0.000 0.892 409 L HN 0.442 nan 8.230 nan 0.000 0.431 410 H N 0.052 119.087 119.070 -0.058 0.000 2.265 410 H HA -0.213 4.344 4.556 0.002 0.000 0.293 410 H C 2.354 177.669 175.328 -0.022 0.000 1.089 410 H CA 2.270 58.270 56.048 -0.080 0.000 1.244 410 H CB -0.140 29.510 29.762 -0.187 0.000 1.355 410 H HN 0.233 nan 8.280 nan 0.000 0.485 411 S N -0.326 115.375 115.700 0.002 0.000 2.359 411 S HA -0.158 4.313 4.470 0.002 0.000 0.224 411 S C 2.070 176.651 174.600 -0.031 0.000 1.035 411 S CA 1.373 59.551 58.200 -0.036 0.000 1.018 411 S CB -0.624 62.626 63.200 0.083 0.000 0.876 411 S HN 0.327 nan 8.310 nan 0.000 0.448 412 F N 1.754 121.659 119.950 -0.075 0.000 2.134 412 F HA -0.094 4.434 4.527 0.002 0.000 0.299 412 F C 2.760 178.512 175.800 -0.080 0.000 1.097 412 F CA 1.136 59.108 58.000 -0.046 0.000 1.264 412 F CB -0.686 38.310 39.000 -0.006 0.000 1.001 412 F HN 0.148 nan 8.300 nan 0.000 0.479 413 Q N -0.462 119.377 119.800 0.064 0.000 2.124 413 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 413 Q C 2.173 178.106 176.000 -0.113 0.000 0.977 413 Q CA 1.309 57.092 55.803 -0.033 0.000 0.850 413 Q CB -0.376 28.331 28.738 -0.050 0.000 0.901 413 Q HN 0.343 nan 8.270 nan 0.000 0.429 414 L N -0.503 120.593 121.223 -0.211 0.000 2.109 414 L HA -0.013 4.328 4.340 0.002 0.000 0.207 414 L C 1.747 178.526 176.870 -0.151 0.000 1.086 414 L CA 1.619 56.319 54.840 -0.233 0.000 0.760 414 L CB -0.365 41.471 42.059 -0.372 0.000 0.910 414 L HN 0.139 nan 8.230 nan 0.000 0.437 415 A N -1.389 121.341 122.820 -0.149 0.000 2.238 415 A HA 0.027 4.348 4.320 0.002 0.000 0.208 415 A C 0.686 178.207 177.584 -0.105 0.000 1.177 415 A CA -0.042 51.913 52.037 -0.137 0.000 0.804 415 A CB -0.427 18.456 19.000 -0.195 0.000 0.823 415 A HN 0.392 nan 8.150 nan 0.000 0.482 416 K N -0.782 119.569 120.400 -0.081 0.000 3.393 416 K HA -0.126 4.196 4.320 0.002 0.000 0.272 416 K C -0.923 175.654 176.600 -0.038 0.000 1.004 416 K CA 0.761 57.015 56.287 -0.055 0.000 0.764 416 K CB -2.250 30.217 32.500 -0.055 0.000 1.373 416 K HN 0.259 nan 8.250 nan 0.000 0.458 417 V N 0.900 120.813 119.914 -0.002 0.000 2.588 417 V HA 0.167 4.288 4.120 0.002 0.000 0.304 417 V C 0.639 176.825 176.094 0.152 0.000 1.042 417 V CA -0.813 61.523 62.300 0.060 0.000 0.877 417 V CB 2.151 33.988 31.823 0.023 0.000 0.996 417 V HN 0.340 nan 8.190 nan 0.000 0.425 418 T N 5.729 120.317 114.554 0.056 0.000 2.905 418 T HA 0.381 4.732 4.350 0.002 0.000 0.299 418 T C -0.294 174.447 174.700 0.069 0.000 1.024 418 T CA 0.906 62.950 62.100 -0.095 0.000 1.151 418 T CB 0.095 68.753 68.868 -0.349 0.000 0.987 418 T HN 0.531 nan 8.240 nan 0.000 0.535 419 I N 2.690 123.247 120.570 -0.022 0.000 2.984 419 I HA 0.650 4.821 4.170 0.002 0.000 0.303 419 I C -1.654 174.484 176.117 0.035 0.000 1.381 419 I CA -0.793 60.530 61.300 0.039 0.000 0.988 419 I CB 2.165 40.121 38.000 -0.074 0.000 1.307 419 I HN 0.449 nan 8.210 nan 0.000 0.460 420 V N 5.188 125.177 119.914 0.125 0.000 2.686 420 V HA 0.544 4.665 4.120 0.002 0.000 0.306 420 V C -1.323 174.825 176.094 0.090 0.000 1.065 420 V CA -0.321 62.060 62.300 0.134 0.000 0.894 420 V CB 2.063 34.056 31.823 0.283 0.000 1.004 420 V HN 0.924 nan 8.190 nan 0.000 0.424 421 D N 4.087 124.520 120.400 0.054 0.000 2.358 421 D HA 0.164 4.805 4.640 0.002 0.000 0.244 421 D C 1.191 177.496 176.300 0.009 0.000 1.163 421 D CA 0.197 54.218 54.000 0.035 0.000 0.945 421 D CB 0.431 41.224 40.800 -0.011 0.000 1.152 421 D HN 0.732 nan 8.370 nan 0.000 0.451 422 H N -0.575 118.424 119.070 -0.119 0.000 2.524 422 H HA -0.061 4.496 4.556 0.002 0.000 0.282 422 H C 0.874 176.085 175.328 -0.195 0.000 1.016 422 H CA 0.947 56.892 56.048 -0.172 0.000 1.270 422 H CB -0.447 29.163 29.762 -0.254 0.000 1.394 422 H HN 0.500 nan 8.280 nan 0.000 0.568 423 H N 1.235 120.073 119.070 -0.387 0.000 2.333 423 H HA 0.160 4.717 4.556 0.002 0.000 0.302 423 H C 2.465 177.761 175.328 -0.052 0.000 1.075 423 H CA 1.355 57.282 56.048 -0.202 0.000 1.348 423 H CB -0.266 29.352 29.762 -0.240 0.000 1.393 423 H HN 0.492 nan 8.280 nan 0.000 0.509 424 A N 1.446 124.310 122.820 0.072 0.000 1.902 424 A HA -0.088 4.233 4.320 0.002 0.000 0.217 424 A C 2.692 180.343 177.584 0.113 0.000 1.181 424 A CA 1.774 53.863 52.037 0.087 0.000 0.623 424 A CB -0.832 18.215 19.000 0.077 0.000 0.818 424 A HN 0.428 nan 8.150 nan 0.000 0.443 425 A N -0.196 122.690 122.820 0.109 0.000 1.877 425 A HA -0.134 4.187 4.320 0.002 0.000 0.216 425 A C 2.474 180.153 177.584 0.159 0.000 1.186 425 A CA 2.735 54.856 52.037 0.139 0.000 0.620 425 A CB -1.432 17.638 19.000 0.117 0.000 0.822 425 A HN 0.760 nan 8.150 nan 0.000 0.443 426 T N -2.692 111.941 114.554 0.132 0.000 2.857 426 T HA -0.061 4.290 4.350 0.002 0.000 0.266 426 T C 1.700 176.525 174.700 0.209 0.000 1.048 426 T CA 1.234 63.440 62.100 0.177 0.000 1.139 426 T CB -0.821 68.119 68.868 0.120 0.000 0.874 426 T HN 0.059 nan 8.240 nan 0.000 0.455 427 V N 3.012 123.022 119.914 0.160 0.000 2.282 427 V HA -0.222 3.899 4.120 0.002 0.000 0.249 427 V C 3.222 179.401 176.094 0.142 0.000 1.057 427 V CA 2.352 64.734 62.300 0.138 0.000 1.032 427 V CB -1.134 30.753 31.823 0.107 0.000 0.645 427 V HN 0.818 nan 8.190 nan 0.000 0.447 428 S N -0.742 115.055 115.700 0.161 0.000 2.414 428 S HA -0.145 4.326 4.470 0.002 0.000 0.227 428 S C 1.929 176.646 174.600 0.195 0.000 1.022 428 S CA 1.152 59.446 58.200 0.157 0.000 0.958 428 S CB -0.635 62.661 63.200 0.160 0.000 0.797 428 S HN 0.484 nan 8.310 nan 0.000 0.493 429 F N 2.623 122.632 119.950 0.098 0.000 2.134 429 F HA 0.028 4.556 4.527 0.002 0.000 0.299 429 F C 2.274 178.160 175.800 0.145 0.000 1.097 429 F CA 1.286 59.357 58.000 0.119 0.000 1.264 429 F CB -0.415 38.633 39.000 0.080 0.000 1.001 429 F HN 0.075 nan 8.300 nan 0.000 0.479 430 M N 0.342 119.989 119.600 0.078 0.000 2.089 430 M HA -0.263 4.218 4.480 0.002 0.000 0.257 430 M C 2.221 178.485 176.300 -0.060 0.000 1.071 430 M CA 1.894 57.192 55.300 -0.004 0.000 1.096 430 M CB -1.463 31.189 32.600 0.087 0.000 1.330 430 M HN 0.113 nan 8.290 nan 0.000 0.403 431 K N -0.578 119.821 120.400 -0.001 0.000 2.148 431 K HA -0.188 4.133 4.320 0.002 0.000 0.204 431 K C 1.946 178.524 176.600 -0.037 0.000 1.050 431 K CA 1.636 57.921 56.287 -0.003 0.000 0.942 431 K CB -0.569 31.954 32.500 0.039 0.000 0.724 431 K HN 0.421 nan 8.250 nan 0.000 0.446 432 H N 0.065 119.035 119.070 -0.167 0.000 2.387 432 H HA -0.000 4.557 4.556 0.002 0.000 0.299 432 H C 1.584 176.740 175.328 -0.286 0.000 1.090 432 H CA 2.130 58.051 56.048 -0.211 0.000 1.332 432 H CB -0.105 29.510 29.762 -0.246 0.000 1.386 432 H HN 0.183 nan 8.280 nan 0.000 0.516 433 L N -0.351 120.564 121.223 -0.513 0.000 2.083 433 L HA -0.137 4.204 4.340 0.002 0.000 0.209 433 L C 2.267 178.982 176.870 -0.259 0.000 1.083 433 L CA 1.695 56.278 54.840 -0.428 0.000 0.752 433 L CB -0.446 41.418 42.059 -0.324 0.000 0.899 433 L HN 0.373 nan 8.230 nan 0.000 0.433 434 D N 0.076 120.367 120.400 -0.183 0.000 2.084 434 D HA -0.193 4.448 4.640 0.002 0.000 0.194 434 D C 1.956 178.188 176.300 -0.114 0.000 0.990 434 D CA 1.370 55.303 54.000 -0.112 0.000 0.826 434 D CB 0.122 40.883 40.800 -0.066 0.000 0.971 434 D HN 0.196 nan 8.370 nan 0.000 0.453 435 N N 0.665 119.290 118.700 -0.125 0.000 2.069 435 N HA -0.151 4.590 4.740 0.002 0.000 0.191 435 N C 1.643 177.076 175.510 -0.128 0.000 1.031 435 N CA 0.896 53.892 53.050 -0.090 0.000 0.852 435 N CB -0.452 38.014 38.487 -0.034 0.000 1.018 435 N HN 0.327 nan 8.380 nan 0.000 0.423 436 E N 0.852 120.891 120.200 -0.267 0.000 2.160 436 E HA -0.187 4.164 4.350 0.002 0.000 0.195 436 E C 1.917 178.430 176.600 -0.145 0.000 0.991 436 E CA 0.788 57.032 56.400 -0.260 0.000 0.810 436 E CB -0.123 29.316 29.700 -0.434 0.000 0.742 436 E HN 0.355 nan 8.360 nan 0.000 0.466 437 Q N 1.262 120.985 119.800 -0.127 0.000 2.016 437 Q HA -0.093 4.248 4.340 0.002 0.000 0.200 437 Q C 1.828 177.796 176.000 -0.053 0.000 0.978 437 Q CA 1.690 57.450 55.803 -0.073 0.000 0.833 437 Q CB -0.026 28.674 28.738 -0.064 0.000 0.895 437 Q HN 0.142 nan 8.270 nan 0.000 0.427 438 K N -0.730 119.639 120.400 -0.052 0.000 2.147 438 K HA -0.027 4.294 4.320 0.002 0.000 0.205 438 K C 1.814 178.396 176.600 -0.030 0.000 1.049 438 K CA 1.176 57.442 56.287 -0.035 0.000 0.936 438 K CB -0.100 32.383 32.500 -0.028 0.000 0.722 438 K HN 0.226 nan 8.250 nan 0.000 0.446 439 A N 0.358 123.158 122.820 -0.032 0.000 2.095 439 A HA 0.097 4.418 4.320 0.002 0.000 0.212 439 A C 1.676 179.248 177.584 -0.019 0.000 1.162 439 A CA 0.562 52.591 52.037 -0.014 0.000 0.753 439 A CB 0.272 19.278 19.000 0.010 0.000 0.840 439 A HN 0.100 nan 8.150 nan 0.000 0.468 440 R N -3.040 117.439 120.500 -0.034 0.000 2.532 440 R HA 0.177 4.518 4.340 0.002 0.000 0.312 440 R C 0.862 177.148 176.300 -0.023 0.000 0.923 440 R CA 0.668 56.752 56.100 -0.028 0.000 1.115 440 R CB 0.766 31.041 30.300 -0.041 0.000 1.703 440 R HN 0.731 nan 8.270 nan 0.000 0.498 441 G N 0.807 109.589 108.800 -0.030 0.000 2.136 441 G HA2 -0.196 3.765 3.960 0.002 0.000 0.242 441 G HA3 -0.196 3.765 3.960 0.002 0.000 0.242 441 G C 0.189 175.092 174.900 0.005 0.000 0.989 441 G CA 0.237 45.321 45.100 -0.027 0.000 0.682 441 G HN 0.727 nan 8.290 nan 0.000 0.522 442 G N -2.371 106.436 108.800 0.013 0.000 2.324 442 G HA2 0.561 4.522 3.960 0.002 0.000 0.293 442 G HA3 0.561 4.522 3.960 0.002 0.000 0.293 442 G C -0.908 174.018 174.900 0.043 0.000 1.297 442 G CA 0.451 45.589 45.100 0.064 0.000 0.853 442 G HN 1.943 nan 8.290 nan 0.000 0.535 443 C N 1.917 121.274 119.300 0.094 0.000 2.928 443 C HA 0.677 5.138 4.460 0.002 0.000 0.396 443 C C -2.615 172.371 174.990 -0.007 0.000 1.052 443 C CA -1.116 57.909 59.018 0.010 0.000 1.251 443 C CB 1.082 28.764 27.740 -0.097 0.000 1.684 443 C HN 0.715 nan 8.230 nan 0.000 0.501 444 P HA 0.418 nan 4.420 nan 0.000 0.267 444 P C -0.491 176.720 177.300 -0.149 0.000 1.205 444 P CA 0.701 63.457 63.100 -0.574 0.000 0.765 444 P CB 1.124 32.157 31.700 -1.113 0.000 0.828 445 A N 2.461 125.268 122.820 -0.021 0.000 2.594 445 A HA 0.536 4.857 4.320 0.002 0.000 0.295 445 A C -1.521 176.124 177.584 0.102 0.000 1.071 445 A CA -0.504 51.593 52.037 0.100 0.000 0.685 445 A CB 1.564 20.740 19.000 0.292 0.000 1.285 445 A HN 0.456 nan 8.150 nan 0.000 0.405 446 D N 0.656 121.109 120.400 0.088 0.000 2.462 446 D HA 0.235 4.876 4.640 0.002 0.000 0.245 446 D C 0.410 176.841 176.300 0.219 0.000 1.122 446 D CA -0.479 53.602 54.000 0.136 0.000 0.864 446 D CB 0.772 41.593 40.800 0.034 0.000 1.098 446 D HN 0.559 nan 8.370 nan 0.000 0.541 447 W N 4.214 125.566 121.300 0.086 0.000 2.358 447 W HA -0.104 4.557 4.660 0.002 0.000 0.303 447 W C 1.815 178.381 176.519 0.078 0.000 1.208 447 W CA 1.835 59.218 57.345 0.062 0.000 1.274 447 W CB 0.156 29.628 29.460 0.019 0.000 1.138 447 W HN 0.569 nan 8.180 nan 0.000 0.515 448 A N -1.341 121.768 122.820 0.481 0.000 2.121 448 A HA -0.139 4.182 4.320 0.002 0.000 0.218 448 A C 1.289 178.958 177.584 0.141 0.000 1.154 448 A CA 1.383 53.630 52.037 0.350 0.000 0.679 448 A CB -1.048 18.187 19.000 0.391 0.000 0.795 448 A HN 0.523 nan 8.150 nan 0.000 0.458 449 W N -1.222 120.051 121.300 -0.045 0.000 2.907 449 W HA 0.272 4.933 4.660 0.002 0.000 0.271 449 W C 1.730 178.140 176.519 -0.181 0.000 1.253 449 W CA -0.287 57.008 57.345 -0.084 0.000 1.501 449 W CB 0.058 29.495 29.460 -0.039 0.000 1.047 449 W HN 0.110 nan 8.180 nan 0.000 0.610 450 I N -0.078 120.453 120.570 -0.065 0.000 2.406 450 I HA -0.052 4.119 4.170 0.002 0.000 0.249 450 I C 0.621 176.552 176.117 -0.310 0.000 1.122 450 I CA 0.809 61.952 61.300 -0.263 0.000 1.431 450 I CB -1.332 36.450 38.000 -0.364 0.000 1.087 450 I HN -0.419 nan 8.210 nan 0.000 0.424 451 V N 4.158 123.804 119.914 -0.448 0.000 2.521 451 V HA 0.081 4.202 4.120 0.002 0.000 0.286 451 V C -1.831 174.106 176.094 -0.262 0.000 1.034 451 V CA -1.009 61.028 62.300 -0.438 0.000 1.045 451 V CB 0.116 31.471 31.823 -0.779 0.000 0.974 451 V HN 0.120 nan 8.190 nan 0.000 0.480 452 P HA 0.172 nan 4.420 nan 0.000 0.271 452 P C -2.106 175.075 177.300 -0.198 0.000 1.233 452 P CA -1.193 61.793 63.100 -0.190 0.000 0.789 452 P CB -0.061 31.527 31.700 -0.187 0.000 0.951 453 P HA 0.095 nan 4.420 nan 0.000 0.236 453 P C 0.059 177.254 177.300 -0.175 0.000 1.177 453 P CA 0.821 63.808 63.100 -0.189 0.000 0.773 453 P CB -0.065 31.516 31.700 -0.198 0.000 0.878 454 I N -6.990 113.442 120.570 -0.230 0.000 2.828 454 I HA 0.535 4.706 4.170 0.002 0.000 0.302 454 I C -0.113 175.904 176.117 -0.166 0.000 1.101 454 I CA -1.209 59.976 61.300 -0.193 0.000 1.031 454 I CB 2.080 39.946 38.000 -0.222 0.000 1.231 454 I HN -0.399 nan 8.210 nan 0.000 0.427 455 S N 2.377 118.028 115.700 -0.080 0.000 3.635 455 S HA -0.175 4.296 4.470 0.002 0.000 0.328 455 S C 1.331 175.918 174.600 -0.021 0.000 1.135 455 S CA 0.802 58.995 58.200 -0.012 0.000 0.942 455 S CB -1.564 61.701 63.200 0.109 0.000 0.930 455 S HN 1.245 nan 8.310 nan 0.000 0.512 456 G N 2.066 110.825 108.800 -0.068 0.000 2.491 456 G HA2 -0.278 3.683 3.960 0.002 0.000 0.218 456 G HA3 -0.278 3.683 3.960 0.002 0.000 0.218 456 G C 1.479 176.309 174.900 -0.118 0.000 1.180 456 G CA 1.533 46.613 45.100 -0.033 0.000 0.774 456 G HN 1.226 nan 8.290 nan 0.000 0.562 457 S N -0.089 115.283 115.700 -0.548 0.000 2.481 457 S HA 0.098 4.569 4.470 0.002 0.000 0.231 457 S C 2.042 176.574 174.600 -0.113 0.000 0.996 457 S CA 0.544 58.215 58.200 -0.882 0.000 0.942 457 S CB -0.097 62.267 63.200 -1.395 0.000 0.768 457 S HN 0.038 nan 8.310 nan 0.000 0.520 458 L N 2.675 123.885 121.223 -0.022 0.000 2.551 458 L HA 0.204 4.545 4.340 0.002 0.000 0.228 458 L C 1.435 178.432 176.870 0.212 0.000 1.153 458 L CA 0.830 55.743 54.840 0.122 0.000 0.851 458 L CB -1.454 40.711 42.059 0.176 0.000 0.959 458 L HN 0.651 nan 8.230 nan 0.000 0.451 459 T N -4.577 110.096 114.554 0.198 0.000 2.925 459 T HA 0.402 4.753 4.350 0.002 0.000 0.285 459 T C -1.787 173.084 174.700 0.285 0.000 1.021 459 T CA -1.880 60.355 62.100 0.226 0.000 1.042 459 T CB 2.144 71.099 68.868 0.145 0.000 1.037 459 T HN -0.166 nan 8.240 nan 0.000 0.481 460 P HA -0.021 nan 4.420 nan 0.000 0.222 460 P C 1.857 179.352 177.300 0.325 0.000 1.153 460 P CA 0.790 64.077 63.100 0.313 0.000 0.798 460 P CB -0.403 31.428 31.700 0.219 0.000 0.796 461 V N -3.134 116.924 119.914 0.239 0.000 2.490 461 V HA -0.232 3.889 4.120 0.002 0.000 0.250 461 V C 2.327 178.518 176.094 0.162 0.000 1.061 461 V CA 1.406 63.817 62.300 0.185 0.000 1.064 461 V CB -2.327 29.541 31.823 0.076 0.000 0.670 461 V HN -0.105 nan 8.190 nan 0.000 0.461 462 F N 1.834 121.778 119.950 -0.011 0.000 2.192 462 F HA -0.204 4.324 4.527 0.001 0.000 0.301 462 F C 2.374 178.266 175.800 0.152 0.000 1.079 462 F CA 2.335 60.327 58.000 -0.012 0.000 1.303 462 F CB -0.302 38.589 39.000 -0.182 0.000 1.024 462 F HN 0.308 nan 8.300 nan 0.000 0.494 463 H N -1.243 118.134 119.070 0.511 0.000 2.551 463 H HA 0.136 4.693 4.556 0.002 0.000 0.271 463 H C 0.252 175.819 175.328 0.397 0.000 0.984 463 H CA 0.130 56.441 56.048 0.437 0.000 1.164 463 H CB -0.041 29.974 29.762 0.421 0.000 1.437 463 H HN 0.237 nan 8.280 nan 0.000 0.550 464 Q N 2.083 122.153 119.800 0.450 0.000 2.340 464 Q HA 0.150 4.491 4.340 0.002 0.000 0.259 464 Q C -0.496 175.743 176.000 0.398 0.000 0.964 464 Q CA -0.374 55.653 55.803 0.373 0.000 0.900 464 Q CB 0.696 29.616 28.738 0.303 0.000 1.228 464 Q HN 0.231 nan 8.270 nan 0.000 0.449 465 E N 3.244 123.631 120.200 0.311 0.000 2.418 465 E HA 0.218 4.569 4.350 0.002 0.000 0.261 465 E C -0.501 176.244 176.600 0.242 0.000 1.070 465 E CA 0.477 57.015 56.400 0.230 0.000 0.931 465 E CB 0.689 30.501 29.700 0.188 0.000 0.954 465 E HN 0.600 nan 8.360 nan 0.000 0.439 466 M N 1.271 121.012 119.600 0.235 0.000 2.421 466 M HA 0.301 4.782 4.480 0.002 0.000 0.287 466 M C -1.383 175.039 176.300 0.204 0.000 1.183 466 M CA -0.871 54.579 55.300 0.249 0.000 0.916 466 M CB 2.337 35.144 32.600 0.344 0.000 1.701 466 M HN 0.140 nan 8.290 nan 0.000 0.470 467 V N 1.887 121.932 119.914 0.218 0.000 2.435 467 V HA 0.496 4.617 4.120 0.002 0.000 0.290 467 V C -0.431 175.814 176.094 0.252 0.000 1.030 467 V CA -0.731 61.728 62.300 0.264 0.000 0.881 467 V CB 1.578 33.612 31.823 0.351 0.000 0.983 467 V HN 0.783 nan 8.190 nan 0.000 0.445 468 N N 3.325 122.160 118.700 0.225 0.000 2.405 468 N HA 0.694 5.435 4.740 0.002 0.000 0.299 468 N C -1.180 174.456 175.510 0.210 0.000 1.075 468 N CA -0.320 52.781 53.050 0.085 0.000 0.884 468 N CB 1.606 40.136 38.487 0.072 0.000 1.194 468 N HN 0.699 nan 8.380 nan 0.000 0.491 469 Y N -0.514 119.804 120.300 0.030 0.000 2.774 469 Y HA 0.470 5.021 4.550 0.002 0.000 0.346 469 Y C -1.395 174.509 175.900 0.006 0.000 1.222 469 Y CA -1.165 56.946 58.100 0.019 0.000 1.088 469 Y CB 0.490 38.967 38.460 0.028 0.000 1.354 469 Y HN 0.226 nan 8.280 nan 0.000 0.455 470 I N 3.458 124.114 120.570 0.143 0.000 2.307 470 I HA 0.419 4.590 4.170 0.002 0.000 0.289 470 I C -0.662 175.514 176.117 0.097 0.000 1.021 470 I CA -0.415 60.911 61.300 0.044 0.000 1.224 470 I CB 0.846 38.862 38.000 0.027 0.000 1.376 470 I HN 0.404 nan 8.210 nan 0.000 0.470 471 L N 4.764 126.012 121.223 0.042 0.000 2.344 471 L HA 0.570 4.911 4.340 0.002 0.000 0.272 471 L C 0.226 177.099 176.870 0.006 0.000 1.035 471 L CA -0.518 54.356 54.840 0.058 0.000 0.807 471 L CB 1.835 43.926 42.059 0.052 0.000 1.237 471 L HN 0.521 nan 8.230 nan 0.000 0.442 472 S N 1.220 116.934 115.700 0.024 0.000 2.503 472 S HA 0.611 5.082 4.470 0.002 0.000 0.301 472 S C -2.532 172.092 174.600 0.039 0.000 1.087 472 S CA -1.461 56.740 58.200 0.002 0.000 1.042 472 S CB 1.736 64.947 63.200 0.019 0.000 1.043 472 S HN 0.245 nan 8.310 nan 0.000 0.489 473 P HA 0.367 nan 4.420 nan 0.000 0.267 473 P C -1.360 175.834 177.300 -0.178 0.000 1.201 473 P CA 0.006 63.029 63.100 -0.128 0.000 0.775 473 P CB 0.483 32.074 31.700 -0.181 0.000 0.854 474 A N 1.632 124.295 122.820 -0.262 0.000 2.594 474 A HA 0.659 4.981 4.320 0.002 0.000 0.295 474 A C -1.470 175.874 177.584 -0.399 0.000 1.071 474 A CA -0.514 51.380 52.037 -0.238 0.000 0.685 474 A CB 0.734 19.661 19.000 -0.121 0.000 1.285 474 A HN 0.299 nan 8.150 nan 0.000 0.405 475 F N 1.332 121.206 119.950 -0.126 0.000 2.404 475 F HA 0.630 5.158 4.527 0.002 0.000 0.345 475 F C 1.134 176.830 175.800 -0.173 0.000 1.110 475 F CA 0.215 58.143 58.000 -0.119 0.000 1.130 475 F CB 1.442 40.357 39.000 -0.141 0.000 1.129 475 F HN 0.531 nan 8.300 nan 0.000 0.500 476 R N 1.479 121.987 120.500 0.013 0.000 2.873 476 R HA 0.492 4.833 4.340 0.002 0.000 0.264 476 R C -1.323 174.923 176.300 -0.091 0.000 1.026 476 R CA -1.213 54.817 56.100 -0.117 0.000 1.002 476 R CB 1.390 31.662 30.300 -0.046 0.000 1.174 476 R HN 0.397 nan 8.270 nan 0.000 0.488 477 Y N 0.940 121.267 120.300 0.045 0.000 2.299 477 Y HA 0.162 4.713 4.550 0.002 0.000 0.335 477 Y C 0.619 176.523 175.900 0.007 0.000 1.287 477 Y CA -0.417 57.699 58.100 0.027 0.000 1.424 477 Y CB 0.624 39.084 38.460 0.000 0.000 1.326 477 Y HN 0.459 nan 8.280 nan 0.000 0.567 478 Q N 0.011 119.915 119.800 0.174 0.000 2.462 478 Q HA 0.664 5.005 4.340 0.002 0.000 0.285 478 Q C -3.074 172.907 176.000 -0.031 0.000 1.035 478 Q CA -2.365 53.470 55.803 0.054 0.000 0.799 478 Q CB 1.541 30.306 28.738 0.046 0.000 1.452 478 Q HN 0.291 nan 8.270 nan 0.000 0.404 479 P HA 0.128 nan 4.420 nan 0.000 0.272 479 P C -1.025 176.085 177.300 -0.317 0.000 1.223 479 P CA -0.196 62.789 63.100 -0.192 0.000 0.784 479 P CB 0.394 31.988 31.700 -0.176 0.000 0.923 480 D N 2.773 122.850 120.400 -0.538 0.000 2.383 480 D HA 0.021 4.662 4.640 0.002 0.000 0.252 480 D C -1.188 174.553 176.300 -0.932 0.000 1.166 480 D CA -0.949 52.484 54.000 -0.944 0.000 0.879 480 D CB 0.601 40.386 40.800 -1.691 0.000 1.164 480 D HN 0.267 nan 8.370 nan 0.000 0.462 481 P HA -0.072 nan 4.420 nan 0.000 0.231 481 P C 0.133 177.224 177.300 -0.348 0.000 1.158 481 P CA 0.640 63.475 63.100 -0.442 0.000 0.763 481 P CB 0.003 31.476 31.700 -0.380 0.000 0.805 482 W N 0.000 120.951 121.300 -0.581 0.000 2.388 482 W HA 0.000 4.661 4.660 0.002 0.000 0.303 482 W CA 0.000 57.148 57.345 -0.327 0.000 1.226 482 W CB 0.000 29.216 29.460 -0.406 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535