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 3n69_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLM LPXXXXXXXX DATA SEQUENCE XXXXPAEQLL SQARDFINQY YSSIKRSGSQ AHEERLQEVE AEVASTGTYH DATA SEQUENCE LRESELVFGA KQAWRNAPRC VGRIQWGKLQ VFDARDCSSA QEMFTYICNH DATA SEQUENCE IKYATNRGNL RSAITVFPQR APGRGDFRIW NSQLVRYAGY RQQDGSVRGD DATA SEQUENCE PANVEITELC IQHGWTPGNG RFDVLPLLLQ APDEAPELFV LPPELVLEVP DATA SEQUENCE LEHPTLEWFA ALGLRWYALP AVSNMLLEIG GLEFSAAPFS GWYMSTEIGT DATA SEQUENCE RDLCDPHRYN ILEDVAVCMD LDTRTTSSLW KDKAAVEINL AVLHSFQLAK DATA SEQUENCE VTIVDHHAAT VSFMKHLDNE QKARGGCPAD WAWIVPPISG SLTPVFHQEM DATA SEQUENCE VNYILSPAFR YQPDPW 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.965 3.960 0.007 0.000 0.244 67 G C 0.000 174.826 174.900 -0.123 0.000 0.946 67 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 68 P HA 0.276 nan 4.420 nan 0.000 0.265 68 P C -0.211 177.035 177.300 -0.090 0.000 1.187 68 P CA -0.079 62.886 63.100 -0.224 0.000 0.766 68 P CB 0.692 32.081 31.700 -0.519 0.000 0.820 69 K N 2.756 123.029 120.400 -0.211 0.000 3.006 69 K HA 0.275 4.600 4.320 0.007 0.000 0.265 69 K C -1.176 174.955 176.600 -0.783 0.000 1.279 69 K CA 0.090 56.131 56.287 -0.410 0.000 1.229 69 K CB -1.333 30.917 32.500 -0.417 0.000 1.555 69 K HN 0.301 nan 8.250 nan 0.000 0.300 70 F N -0.473 119.504 119.950 0.045 0.000 2.645 70 F HA 0.372 4.904 4.527 0.008 0.000 0.310 70 F C -2.114 173.791 175.800 0.173 0.000 1.102 70 F CA -2.719 55.329 58.000 0.081 0.000 0.952 70 F CB 1.522 40.573 39.000 0.085 0.000 1.326 70 F HN -0.002 nan 8.300 nan 0.000 0.456 71 P HA 0.050 nan 4.420 nan 0.000 0.263 71 P C -0.751 176.638 177.300 0.148 0.000 1.195 71 P CA -0.084 63.124 63.100 0.180 0.000 0.762 71 P CB 0.477 32.251 31.700 0.123 0.000 0.799 72 R N 3.069 123.583 120.500 0.023 0.000 2.390 72 R HA 0.401 4.746 4.340 0.007 0.000 0.291 72 R C -1.273 174.910 176.300 -0.194 0.000 1.070 72 R CA -0.356 55.543 56.100 -0.336 0.000 1.014 72 R CB 0.468 30.593 30.300 -0.290 0.000 1.007 72 R HN 0.233 nan 8.270 nan 0.000 0.466 73 V N 4.750 124.510 119.914 -0.257 0.000 2.525 73 V HA 0.337 4.462 4.120 0.007 0.000 0.299 73 V C -0.599 175.401 176.094 -0.156 0.000 1.034 73 V CA -0.799 61.431 62.300 -0.116 0.000 0.863 73 V CB 1.642 33.434 31.823 -0.053 0.000 0.999 73 V HN 0.766 nan 8.190 nan 0.000 0.423 74 K N 3.713 124.039 120.400 -0.122 0.000 2.259 74 K HA 0.461 4.785 4.320 0.007 0.000 0.252 74 K C -0.552 175.946 176.600 -0.170 0.000 0.936 74 K CA -0.671 55.460 56.287 -0.259 0.000 0.810 74 K CB 1.570 33.749 32.500 -0.535 0.000 1.143 74 K HN 0.704 nan 8.250 nan 0.000 0.427 75 N N 4.013 122.611 118.700 -0.169 0.000 2.426 75 N HA 0.089 4.834 4.740 0.007 0.000 0.257 75 N C -0.338 175.123 175.510 -0.081 0.000 1.002 75 N CA -0.288 52.758 53.050 -0.006 0.000 0.942 75 N CB 0.504 39.015 38.487 0.041 0.000 1.112 75 N HN 0.698 nan 8.380 nan 0.000 0.499 76 W N 2.083 123.460 121.300 0.128 0.000 2.905 76 W HA 0.128 4.793 4.660 0.007 0.000 0.251 76 W C 2.075 178.639 176.519 0.074 0.000 1.305 76 W CA -0.150 57.260 57.345 0.108 0.000 1.465 76 W CB 0.360 29.907 29.460 0.146 0.000 1.122 76 W HN 0.667 nan 8.180 nan 0.000 0.659 77 E N 0.393 120.729 120.200 0.226 0.000 2.086 77 E HA -0.101 4.254 4.350 0.007 0.000 0.190 77 E C 1.699 178.324 176.600 0.041 0.000 0.975 77 E CA 0.958 57.391 56.400 0.055 0.000 0.813 77 E CB -0.164 29.512 29.700 -0.040 0.000 0.768 77 E HN 0.263 nan 8.360 nan 0.000 0.457 78 L N -0.914 120.331 121.223 0.036 0.000 2.590 78 L HA 0.310 4.655 4.340 0.007 0.000 0.227 78 L C 1.528 178.380 176.870 -0.031 0.000 1.099 78 L CA 0.430 55.273 54.840 0.005 0.000 0.872 78 L CB 0.619 42.684 42.059 0.010 0.000 1.088 78 L HN 0.431 nan 8.230 nan 0.000 0.479 79 G N 0.525 109.280 108.800 -0.075 0.000 2.184 79 G HA2 -0.322 3.642 3.960 0.007 0.000 0.264 79 G HA3 -0.322 3.642 3.960 0.007 0.000 0.264 79 G C 0.442 175.240 174.900 -0.171 0.000 0.975 79 G CA 0.502 45.511 45.100 -0.151 0.000 0.642 79 G HN 0.470 nan 8.290 nan 0.000 0.536 80 S N 0.143 115.766 115.700 -0.128 0.000 2.601 80 S HA 0.769 5.244 4.470 0.007 0.000 0.271 80 S C 0.004 174.511 174.600 -0.155 0.000 1.305 80 S CA -0.627 57.506 58.200 -0.111 0.000 1.022 80 S CB 2.001 65.163 63.200 -0.063 0.000 0.940 80 S HN 0.457 nan 8.310 nan 0.000 0.525 81 I N 2.135 122.621 120.570 -0.140 0.000 2.509 81 I HA 0.571 4.745 4.170 0.007 0.000 0.293 81 I C 0.468 176.487 176.117 -0.163 0.000 1.020 81 I CA -0.204 60.978 61.300 -0.197 0.000 1.088 81 I CB 1.619 39.502 38.000 -0.196 0.000 1.267 81 I HN 1.090 nan 8.210 nan 0.000 0.430 82 T N 2.340 116.759 114.554 -0.226 0.000 2.887 82 T HA 0.730 5.084 4.350 0.007 0.000 0.292 82 T C -1.322 173.170 174.700 -0.346 0.000 1.087 82 T CA -0.636 61.372 62.100 -0.153 0.000 1.009 82 T CB 1.905 70.734 68.868 -0.065 0.000 1.203 82 T HN 0.225 nan 8.240 nan 0.000 0.518 83 Y N 0.262 120.554 120.300 -0.014 0.000 2.376 83 Y HA 0.487 5.041 4.550 0.007 0.000 0.340 83 Y C -0.107 175.770 175.900 -0.038 0.000 0.965 83 Y CA -1.012 57.094 58.100 0.009 0.000 1.078 83 Y CB 1.743 40.222 38.460 0.033 0.000 1.193 83 Y HN 0.718 nan 8.280 nan 0.000 0.452 84 D N 1.916 122.394 120.400 0.129 0.000 2.347 84 D HA 0.093 4.737 4.640 0.007 0.000 0.235 84 D C 0.720 177.002 176.300 -0.031 0.000 1.149 84 D CA 0.039 54.068 54.000 0.049 0.000 0.850 84 D CB 1.313 42.169 40.800 0.093 0.000 1.061 84 D HN 0.777 nan 8.370 nan 0.000 0.487 85 T N 1.182 115.597 114.554 -0.231 0.000 3.044 85 T HA -0.045 4.310 4.350 0.007 0.000 0.250 85 T C 1.832 176.407 174.700 -0.209 0.000 1.081 85 T CA -0.215 61.598 62.100 -0.479 0.000 1.040 85 T CB 0.075 68.483 68.868 -0.768 0.000 0.962 85 T HN 0.263 nan 8.240 nan 0.000 0.506 86 L N 2.417 123.564 121.223 -0.126 0.000 2.141 86 L HA 0.053 4.397 4.340 0.007 0.000 0.209 86 L C 2.628 179.389 176.870 -0.180 0.000 1.094 86 L CA 1.231 56.033 54.840 -0.063 0.000 0.763 86 L CB -0.911 41.186 42.059 0.064 0.000 0.908 86 L HN 0.648 nan 8.230 nan 0.000 0.437 87 C N -1.431 117.572 119.300 -0.495 0.000 2.409 87 C HA 0.006 4.471 4.460 0.007 0.000 0.284 87 C C 2.811 177.576 174.990 -0.375 0.000 1.354 87 C CA 0.179 58.583 59.018 -1.023 0.000 1.787 87 C CB -2.252 24.841 27.740 -1.079 0.000 1.900 87 C HN 0.588 nan 8.230 nan 0.000 0.520 88 A N 0.217 122.958 122.820 -0.131 0.000 2.070 88 A HA -0.131 4.193 4.320 0.007 0.000 0.220 88 A C 2.242 179.820 177.584 -0.010 0.000 1.159 88 A CA 1.663 53.695 52.037 -0.007 0.000 0.656 88 A CB -0.438 18.633 19.000 0.119 0.000 0.800 88 A HN 0.679 nan 8.150 nan 0.000 0.453 89 Q N 0.029 119.817 119.800 -0.019 0.000 2.432 89 Q HA 0.065 4.409 4.340 0.007 0.000 0.205 89 Q C 0.916 176.947 176.000 0.051 0.000 0.945 89 Q CA 0.430 56.249 55.803 0.027 0.000 0.924 89 Q CB -0.591 28.175 28.738 0.046 0.000 1.016 89 Q HN 0.507 nan 8.270 nan 0.000 0.503 90 S N 1.546 117.272 115.700 0.043 0.000 2.546 90 S HA -0.025 4.450 4.470 0.007 0.000 0.290 90 S C 0.830 175.469 174.600 0.065 0.000 1.262 90 S CA 0.041 58.297 58.200 0.094 0.000 1.083 90 S CB 0.297 63.565 63.200 0.113 0.000 0.859 90 S HN 0.142 nan 8.310 nan 0.000 0.495 91 Q N 3.026 122.869 119.800 0.071 0.000 2.198 91 Q HA 0.227 4.572 4.340 0.007 0.000 0.209 91 Q C -0.064 175.966 176.000 0.051 0.000 0.848 91 Q CA 0.099 55.935 55.803 0.055 0.000 0.974 91 Q CB 0.555 29.327 28.738 0.056 0.000 1.115 91 Q HN 0.757 nan 8.270 nan 0.000 0.494 92 Q N 0.762 120.598 119.800 0.059 0.000 2.331 92 Q HA 0.222 4.567 4.340 0.007 0.000 0.272 92 Q C -1.543 174.491 176.000 0.057 0.000 1.062 92 Q CA -0.503 55.331 55.803 0.051 0.000 0.806 92 Q CB 1.705 30.472 28.738 0.048 0.000 1.312 92 Q HN -0.058 nan 8.270 nan 0.000 0.431 93 D N 1.909 122.336 120.400 0.044 0.000 2.302 93 D HA 0.342 4.987 4.640 0.007 0.000 0.248 93 D C 0.206 176.531 176.300 0.043 0.000 1.094 93 D CA 0.171 54.197 54.000 0.043 0.000 0.897 93 D CB 1.472 42.291 40.800 0.031 0.000 1.200 93 D HN 0.664 nan 8.370 nan 0.000 0.429 94 G N 0.858 109.687 108.800 0.049 0.000 2.543 94 G HA2 0.348 4.313 3.960 0.007 0.000 0.267 94 G HA3 0.348 4.313 3.960 0.007 0.000 0.267 94 G C -1.494 173.424 174.900 0.030 0.000 1.406 94 G CA -0.567 44.557 45.100 0.040 0.000 1.048 94 G HN 0.378 nan 8.290 nan 0.000 0.548 95 P HA 0.203 nan 4.420 nan 0.000 0.257 95 P C 0.170 177.483 177.300 0.022 0.000 1.241 95 P CA -0.127 62.986 63.100 0.020 0.000 0.816 95 P CB 0.181 31.890 31.700 0.016 0.000 1.150 96 C N 1.152 120.468 119.300 0.027 0.000 2.604 96 C HA 0.554 5.018 4.460 0.007 0.000 0.396 96 C C 1.198 176.201 174.990 0.021 0.000 1.282 96 C CA 0.134 59.167 59.018 0.025 0.000 2.292 96 C CB 0.670 28.429 27.740 0.031 0.000 2.633 96 C HN 0.396 nan 8.230 nan 0.000 0.620 97 T N -1.236 113.328 114.554 0.016 0.000 2.864 97 T HA 0.456 4.810 4.350 0.007 0.000 0.289 97 T C -2.318 172.389 174.700 0.010 0.000 1.082 97 T CA -1.182 60.926 62.100 0.013 0.000 1.009 97 T CB 1.158 70.032 68.868 0.009 0.000 1.234 97 T HN 0.283 nan 8.240 nan 0.000 0.526 98 P HA 0.032 nan 4.420 nan 0.000 0.219 98 P C 1.455 178.757 177.300 0.004 0.000 1.146 98 P CA 0.819 63.922 63.100 0.005 0.000 0.808 98 P CB 0.137 31.839 31.700 0.003 0.000 0.779 99 R N -0.820 119.682 120.500 0.004 0.000 2.127 99 R HA 0.064 4.409 4.340 0.007 0.000 0.217 99 R C 0.830 177.131 176.300 0.002 0.000 1.074 99 R CA 0.719 56.820 56.100 0.002 0.000 0.991 99 R CB 0.055 30.356 30.300 0.002 0.000 0.895 99 R HN 0.225 nan 8.270 nan 0.000 0.450 100 R N 0.006 120.509 120.500 0.004 0.000 2.566 100 R HA 0.143 4.487 4.340 0.007 0.000 0.271 100 R C -1.454 174.850 176.300 0.007 0.000 1.071 100 R CA -0.646 55.456 56.100 0.004 0.000 0.915 100 R CB 0.235 30.538 30.300 0.004 0.000 1.228 100 R HN -0.013 nan 8.270 nan 0.000 0.449 101 C N 3.988 123.291 119.300 0.006 0.000 2.499 101 C HA 0.498 4.963 4.460 0.007 0.000 0.386 101 C C 0.371 175.369 174.990 0.014 0.000 1.293 101 C CA -0.457 58.567 59.018 0.010 0.000 1.884 101 C CB -0.591 27.151 27.740 0.004 0.000 2.509 101 C HN 0.687 nan 8.230 nan 0.000 0.566 102 L N 6.161 127.397 121.223 0.021 0.000 3.202 102 L HA 0.344 4.688 4.340 0.007 0.000 0.278 102 L C 1.956 178.846 176.870 0.034 0.000 1.268 102 L CA 0.679 55.533 54.840 0.024 0.000 1.034 102 L CB -0.152 41.919 42.059 0.019 0.000 1.407 102 L HN 1.032 nan 8.230 nan 0.000 0.581 103 G N -0.519 108.305 108.800 0.041 0.000 2.470 103 G HA2 -0.243 3.722 3.960 0.007 0.000 0.220 103 G HA3 -0.243 3.722 3.960 0.007 0.000 0.220 103 G C 1.416 176.368 174.900 0.087 0.000 1.121 103 G CA 1.118 46.254 45.100 0.059 0.000 0.766 103 G HN 0.514 nan 8.290 nan 0.000 0.553 104 S N -0.336 115.414 115.700 0.084 0.000 2.593 104 S HA 0.339 4.814 4.470 0.007 0.000 0.217 104 S C 0.814 175.480 174.600 0.110 0.000 0.966 104 S CA -0.495 57.773 58.200 0.115 0.000 0.914 104 S CB -0.048 63.204 63.200 0.088 0.000 0.776 104 S HN 0.083 nan 8.310 nan 0.000 0.523 105 L N 1.904 123.173 121.223 0.076 0.000 2.367 105 L HA 0.292 4.637 4.340 0.007 0.000 0.275 105 L C 1.594 178.505 176.870 0.069 0.000 1.129 105 L CA -0.072 54.803 54.840 0.058 0.000 0.839 105 L CB 0.655 42.730 42.059 0.028 0.000 1.133 105 L HN 0.319 nan 8.230 nan 0.000 0.453 106 M N 2.999 122.644 119.600 0.075 0.000 2.200 106 M HA -0.010 4.475 4.480 0.007 0.000 0.265 106 M C 0.469 176.736 176.300 -0.055 0.000 1.066 106 M CA 1.467 56.816 55.300 0.081 0.000 1.127 106 M CB 0.092 32.754 32.600 0.104 0.000 1.379 106 M HN 0.456 nan 8.290 nan 0.000 0.420 107 L N 0.117 121.297 121.223 -0.072 0.000 2.313 107 L HA 0.442 4.786 4.340 0.007 0.000 0.268 107 L C -1.520 175.322 176.870 -0.047 0.000 1.010 107 L CA -2.134 52.642 54.840 -0.106 0.000 0.814 107 L CB 0.457 42.445 42.059 -0.118 0.000 1.304 107 L HN 0.094 nan 8.230 nan 0.000 0.441 122 A N 0.850 123.674 122.820 0.008 0.000 1.884 122 A HA -0.250 4.074 4.320 0.007 0.000 0.219 122 A C 1.698 179.284 177.584 0.004 0.000 1.197 122 A CA 2.505 54.546 52.037 0.006 0.000 0.637 122 A CB -0.610 18.392 19.000 0.003 0.000 0.827 122 A HN 0.768 nan 8.150 nan 0.000 0.450 123 E N -1.327 118.876 120.200 0.003 0.000 2.051 123 E HA -0.252 4.102 4.350 0.007 0.000 0.192 123 E C 2.310 178.914 176.600 0.007 0.000 0.991 123 E CA 1.420 57.822 56.400 0.003 0.000 0.799 123 E CB -0.174 29.528 29.700 0.003 0.000 0.748 123 E HN 0.648 nan 8.360 nan 0.000 0.449 124 Q N 1.046 120.853 119.800 0.011 0.000 2.050 124 Q HA -0.110 4.235 4.340 0.007 0.000 0.202 124 Q C 2.018 178.034 176.000 0.026 0.000 0.980 124 Q CA 1.256 57.070 55.803 0.018 0.000 0.840 124 Q CB -0.373 28.374 28.738 0.016 0.000 0.898 124 Q HN 0.307 nan 8.270 nan 0.000 0.424 125 L N -0.489 120.751 121.223 0.028 0.000 2.017 125 L HA -0.185 4.160 4.340 0.007 0.000 0.208 125 L C 2.115 179.005 176.870 0.033 0.000 1.073 125 L CA 1.245 56.114 54.840 0.049 0.000 0.745 125 L CB -0.377 41.717 42.059 0.058 0.000 0.894 125 L HN 0.359 nan 8.230 nan 0.000 0.432 126 L N -0.106 121.117 121.223 -0.001 0.000 2.012 126 L HA -0.244 4.101 4.340 0.007 0.000 0.210 126 L C 2.962 179.821 176.870 -0.018 0.000 1.073 126 L CA 2.206 57.022 54.840 -0.039 0.000 0.748 126 L CB -0.542 41.495 42.059 -0.037 0.000 0.891 126 L HN 0.458 nan 8.230 nan 0.000 0.431 127 S N -1.954 113.751 115.700 0.008 0.000 2.402 127 S HA -0.219 4.255 4.470 0.007 0.000 0.229 127 S C 1.896 176.528 174.600 0.053 0.000 1.021 127 S CA 1.034 59.248 58.200 0.024 0.000 0.974 127 S CB -0.465 62.749 63.200 0.023 0.000 0.800 127 S HN 0.580 nan 8.310 nan 0.000 0.484 128 Q N 0.985 120.824 119.800 0.065 0.000 2.079 128 Q HA 0.084 4.428 4.340 0.007 0.000 0.200 128 Q C 2.643 178.738 176.000 0.158 0.000 0.974 128 Q CA 1.364 57.230 55.803 0.104 0.000 0.840 128 Q CB -0.534 28.259 28.738 0.092 0.000 0.898 128 Q HN 0.771 nan 8.270 nan 0.000 0.430 129 A N 1.279 124.169 122.820 0.116 0.000 1.877 129 A HA -0.220 4.105 4.320 0.007 0.000 0.216 129 A C 2.001 179.653 177.584 0.115 0.000 1.186 129 A CA 1.413 53.505 52.037 0.091 0.000 0.620 129 A CB -0.466 18.354 19.000 -0.299 0.000 0.822 129 A HN 0.206 nan 8.150 nan 0.000 0.443 130 R N -0.760 119.768 120.500 0.048 0.000 2.091 130 R HA -0.188 4.157 4.340 0.007 0.000 0.238 130 R C 2.036 178.413 176.300 0.129 0.000 1.136 130 R CA 1.755 57.894 56.100 0.066 0.000 0.959 130 R CB -0.467 29.848 30.300 0.025 0.000 0.856 130 R HN 0.756 nan 8.270 nan 0.000 0.437 131 D N -0.099 120.386 120.400 0.142 0.000 2.097 131 D HA -0.206 4.438 4.640 0.007 0.000 0.195 131 D C 1.677 178.105 176.300 0.213 0.000 0.989 131 D CA 1.017 55.112 54.000 0.158 0.000 0.827 131 D CB -0.072 40.817 40.800 0.149 0.000 0.966 131 D HN 0.135 nan 8.370 nan 0.000 0.456 132 F N 0.902 120.945 119.950 0.156 0.000 2.102 132 F HA -0.085 4.446 4.527 0.006 0.000 0.298 132 F C 1.916 177.867 175.800 0.252 0.000 1.105 132 F CA 1.083 59.213 58.000 0.216 0.000 1.239 132 F CB -0.243 38.894 39.000 0.227 0.000 0.991 132 F HN 0.001 nan 8.300 nan 0.000 0.474 133 I N 0.976 121.574 120.570 0.047 0.000 2.226 133 I HA -0.308 3.866 4.170 0.007 0.000 0.245 133 I C 1.930 178.094 176.117 0.079 0.000 1.100 133 I CA 1.222 62.554 61.300 0.053 0.000 1.374 133 I CB -1.608 36.543 38.000 0.253 0.000 1.057 133 I HN 0.237 nan 8.210 nan 0.000 0.413 134 N N 1.082 119.853 118.700 0.118 0.000 2.104 134 N HA -0.200 4.545 4.740 0.007 0.000 0.190 134 N C 1.833 177.281 175.510 -0.103 0.000 1.024 134 N CA 1.137 54.213 53.050 0.043 0.000 0.853 134 N CB -0.394 38.174 38.487 0.135 0.000 1.008 134 N HN 0.515 nan 8.380 nan 0.000 0.424 135 Q N -0.597 119.155 119.800 -0.079 0.000 2.084 135 Q HA -0.177 4.168 4.340 0.007 0.000 0.202 135 Q C 1.775 177.525 176.000 -0.417 0.000 0.978 135 Q CA 1.255 57.009 55.803 -0.083 0.000 0.844 135 Q CB -0.257 28.576 28.738 0.158 0.000 0.898 135 Q HN 0.464 nan 8.270 nan 0.000 0.426 136 Y N 0.039 119.855 120.300 -0.807 0.000 2.114 136 Y HA -0.283 4.271 4.550 0.006 0.000 0.284 136 Y C 1.742 177.099 175.900 -0.907 0.000 1.143 136 Y CA 1.559 58.923 58.100 -1.228 0.000 1.135 136 Y CB -0.484 37.339 38.460 -1.062 0.000 0.980 136 Y HN 0.067 nan 8.280 nan 0.000 0.499 137 Y N -0.648 119.241 120.300 -0.684 0.000 2.274 137 Y HA -0.214 4.341 4.550 0.008 0.000 0.290 137 Y C 3.083 178.645 175.900 -0.564 0.000 1.145 137 Y CA 1.749 59.430 58.100 -0.698 0.000 1.203 137 Y CB -0.838 37.110 38.460 -0.853 0.000 0.984 137 Y HN 0.235 nan 8.280 nan 0.000 0.533 138 S N -0.388 115.098 115.700 -0.358 0.000 2.368 138 S HA -0.219 4.255 4.470 0.007 0.000 0.225 138 S C 2.330 176.761 174.600 -0.282 0.000 1.030 138 S CA 1.709 59.763 58.200 -0.244 0.000 0.999 138 S CB -0.690 62.416 63.200 -0.155 0.000 0.844 138 S HN 0.575 nan 8.310 nan 0.000 0.459 139 S N 1.580 117.021 115.700 -0.432 0.000 2.447 139 S HA -0.003 4.472 4.470 0.007 0.000 0.233 139 S C 1.641 176.012 174.600 -0.382 0.000 1.006 139 S CA 0.874 58.856 58.200 -0.363 0.000 0.957 139 S CB -0.911 61.996 63.200 -0.489 0.000 0.773 139 S HN 0.832 nan 8.310 nan 0.000 0.507 140 I N -3.224 117.020 120.570 -0.543 0.000 3.928 140 I HA 0.424 4.599 4.170 0.007 0.000 0.335 140 I C -0.256 175.708 176.117 -0.255 0.000 1.325 140 I CA -0.557 60.489 61.300 -0.423 0.000 1.107 140 I CB -0.048 37.594 38.000 -0.597 0.000 1.014 140 I HN -0.147 nan 8.210 nan 0.000 0.400 141 K N 2.086 122.357 120.400 -0.214 0.000 3.096 141 K HA -0.145 4.180 4.320 0.007 0.000 0.266 141 K C -0.151 176.400 176.600 -0.082 0.000 1.043 141 K CA 0.469 56.681 56.287 -0.124 0.000 0.758 141 K CB -1.578 30.869 32.500 -0.089 0.000 1.260 141 K HN 0.550 nan 8.250 nan 0.000 0.481 142 R N -0.602 119.854 120.500 -0.073 0.000 2.690 142 R HA 0.134 4.479 4.340 0.007 0.000 0.419 142 R C -0.327 175.996 176.300 0.038 0.000 1.090 142 R CA -0.279 55.835 56.100 0.023 0.000 1.064 142 R CB 0.557 30.934 30.300 0.128 0.000 1.391 142 R HN 0.043 nan 8.270 nan 0.000 0.586 143 S N -0.033 115.659 115.700 -0.013 0.000 2.537 143 S HA 0.323 4.797 4.470 0.007 0.000 0.286 143 S C 1.365 176.055 174.600 0.151 0.000 1.299 143 S CA 0.897 59.129 58.200 0.054 0.000 1.067 143 S CB 1.019 64.228 63.200 0.015 0.000 0.864 143 S HN 0.670 nan 8.310 nan 0.000 0.494 144 G N 2.223 111.207 108.800 0.307 0.000 2.225 144 G HA2 -0.322 3.643 3.960 0.007 0.000 0.254 144 G HA3 -0.322 3.643 3.960 0.007 0.000 0.254 144 G C 0.361 175.265 174.900 0.008 0.000 0.988 144 G CA 0.246 45.387 45.100 0.068 0.000 0.625 144 G HN 1.240 nan 8.290 nan 0.000 0.527 145 S N -0.028 115.695 115.700 0.039 0.000 2.584 145 S HA 0.394 4.868 4.470 0.007 0.000 0.270 145 S C 1.320 175.888 174.600 -0.054 0.000 1.346 145 S CA 0.848 59.047 58.200 -0.003 0.000 1.018 145 S CB 1.508 64.722 63.200 0.022 0.000 0.899 145 S HN 0.405 nan 8.310 nan 0.000 0.542 146 Q N 1.311 121.085 119.800 -0.044 0.000 2.096 146 Q HA -0.164 4.180 4.340 0.007 0.000 0.204 146 Q C 2.323 178.277 176.000 -0.076 0.000 0.982 146 Q CA 1.909 57.678 55.803 -0.057 0.000 0.850 146 Q CB -0.825 27.895 28.738 -0.029 0.000 0.901 146 Q HN 0.972 nan 8.270 nan 0.000 0.422 147 A N -0.151 122.637 122.820 -0.053 0.000 1.972 147 A HA -0.218 4.106 4.320 0.007 0.000 0.219 147 A C 1.920 179.331 177.584 -0.288 0.000 1.169 147 A CA 1.630 53.639 52.037 -0.048 0.000 0.635 147 A CB -0.936 18.127 19.000 0.105 0.000 0.810 147 A HN 0.666 nan 8.150 nan 0.000 0.446 148 H N -0.459 118.196 119.070 -0.691 0.000 2.321 148 H HA -0.113 4.448 4.556 0.008 0.000 0.300 148 H C 1.809 176.821 175.328 -0.526 0.000 1.087 148 H CA 1.322 56.680 56.048 -1.150 0.000 1.319 148 H CB 0.127 29.394 29.762 -0.825 0.000 1.379 148 H HN 0.454 nan 8.280 nan 0.000 0.501 149 E N 0.784 120.754 120.200 -0.384 0.000 2.106 149 E HA -0.151 4.203 4.350 0.007 0.000 0.192 149 E C 2.078 178.567 176.600 -0.185 0.000 0.984 149 E CA 0.801 57.009 56.400 -0.320 0.000 0.806 149 E CB -0.167 29.392 29.700 -0.234 0.000 0.750 149 E HN 0.691 nan 8.360 nan 0.000 0.458 150 E N 0.583 120.702 120.200 -0.134 0.000 2.106 150 E HA -0.173 4.182 4.350 0.007 0.000 0.192 150 E C 2.182 178.765 176.600 -0.029 0.000 0.984 150 E CA 0.767 57.129 56.400 -0.064 0.000 0.806 150 E CB -0.023 29.658 29.700 -0.031 0.000 0.750 150 E HN -0.063 nan 8.360 nan 0.000 0.458 151 R N 1.156 121.641 120.500 -0.024 0.000 2.081 151 R HA -0.098 4.246 4.340 0.007 0.000 0.235 151 R C 2.103 178.427 176.300 0.040 0.000 1.131 151 R CA 1.096 57.239 56.100 0.070 0.000 0.960 151 R CB -0.555 29.877 30.300 0.220 0.000 0.856 151 R HN 0.132 nan 8.270 nan 0.000 0.436 152 L N 0.242 121.451 121.223 -0.024 0.000 1.990 152 L HA -0.279 4.065 4.340 0.007 0.000 0.213 152 L C 2.605 179.440 176.870 -0.058 0.000 1.072 152 L CA 1.971 56.780 54.840 -0.051 0.000 0.755 152 L CB -0.512 41.468 42.059 -0.131 0.000 0.889 152 L HN 0.352 nan 8.230 nan 0.000 0.432 153 Q N -0.572 119.193 119.800 -0.060 0.000 2.084 153 Q HA -0.284 4.061 4.340 0.007 0.000 0.202 153 Q C 2.148 178.134 176.000 -0.022 0.000 0.978 153 Q CA 1.867 57.643 55.803 -0.045 0.000 0.844 153 Q CB -0.193 28.519 28.738 -0.042 0.000 0.898 153 Q HN 0.500 nan 8.270 nan 0.000 0.426 154 E N 0.364 120.563 120.200 -0.002 0.000 2.085 154 E HA -0.191 4.164 4.350 0.007 0.000 0.194 154 E C 1.972 178.585 176.600 0.021 0.000 0.994 154 E CA 1.225 57.640 56.400 0.026 0.000 0.801 154 E CB 0.112 29.845 29.700 0.056 0.000 0.743 154 E HN 0.128 nan 8.360 nan 0.000 0.453 155 V N 2.338 122.244 119.914 -0.013 0.000 2.295 155 V HA -0.281 3.844 4.120 0.007 0.000 0.246 155 V C 2.331 178.347 176.094 -0.130 0.000 1.049 155 V CA 2.361 64.594 62.300 -0.112 0.000 1.024 155 V CB -0.686 30.982 31.823 -0.258 0.000 0.648 155 V HN 0.455 nan 8.190 nan 0.000 0.447 156 E N 1.141 121.282 120.200 -0.099 0.000 2.110 156 E HA -0.210 4.145 4.350 0.007 0.000 0.193 156 E C 2.208 178.787 176.600 -0.034 0.000 0.988 156 E CA 1.496 57.853 56.400 -0.072 0.000 0.804 156 E CB -0.471 29.193 29.700 -0.060 0.000 0.745 156 E HN 0.559 nan 8.360 nan 0.000 0.458 157 A N 1.887 124.697 122.820 -0.017 0.000 1.898 157 A HA -0.205 4.120 4.320 0.007 0.000 0.216 157 A C 2.109 179.705 177.584 0.019 0.000 1.181 157 A CA 1.382 53.421 52.037 0.003 0.000 0.620 157 A CB -0.413 18.593 19.000 0.010 0.000 0.819 157 A HN 0.217 nan 8.150 nan 0.000 0.442 158 E N -0.316 119.904 120.200 0.033 0.000 2.051 158 E HA -0.140 4.214 4.350 0.007 0.000 0.192 158 E C 2.061 178.689 176.600 0.047 0.000 0.991 158 E CA 1.541 57.978 56.400 0.061 0.000 0.799 158 E CB -0.160 29.607 29.700 0.112 0.000 0.748 158 E HN 0.412 nan 8.360 nan 0.000 0.449 159 V N 1.203 121.132 119.914 0.026 0.000 2.307 159 V HA -0.256 3.868 4.120 0.007 0.000 0.245 159 V C 2.419 178.521 176.094 0.013 0.000 1.045 159 V CA 1.676 63.989 62.300 0.021 0.000 1.024 159 V CB -0.856 30.963 31.823 -0.006 0.000 0.651 159 V HN 0.308 nan 8.190 nan 0.000 0.449 160 A N 0.912 123.734 122.820 0.004 0.000 1.903 160 A HA -0.300 4.024 4.320 0.007 0.000 0.219 160 A C 2.517 180.109 177.584 0.012 0.000 1.191 160 A CA 3.058 55.097 52.037 0.005 0.000 0.638 160 A CB -0.826 18.175 19.000 0.001 0.000 0.823 160 A HN 0.719 nan 8.150 nan 0.000 0.451 161 S N -2.203 113.509 115.700 0.019 0.000 2.486 161 S HA -0.014 4.461 4.470 0.007 0.000 0.220 161 S C 1.580 176.197 174.600 0.029 0.000 1.011 161 S CA 1.443 59.657 58.200 0.024 0.000 0.921 161 S CB -0.400 62.817 63.200 0.028 0.000 0.785 161 S HN 0.884 nan 8.310 nan 0.000 0.517 162 T N -3.986 110.587 114.554 0.032 0.000 2.975 162 T HA 0.533 4.887 4.350 0.007 0.000 0.257 162 T C 1.609 176.322 174.700 0.022 0.000 1.003 162 T CA 0.892 63.011 62.100 0.033 0.000 0.932 162 T CB 0.157 69.053 68.868 0.047 0.000 1.087 162 T HN 1.173 nan 8.240 nan 0.000 0.512 163 G N 0.407 109.218 108.800 0.020 0.000 2.225 163 G HA2 -0.214 3.750 3.960 0.007 0.000 0.254 163 G HA3 -0.214 3.750 3.960 0.007 0.000 0.254 163 G C 0.229 175.140 174.900 0.018 0.000 0.988 163 G CA 0.573 45.682 45.100 0.015 0.000 0.625 163 G HN 1.011 nan 8.290 nan 0.000 0.527 164 T N -1.106 113.454 114.554 0.010 0.000 2.778 164 T HA 0.726 5.080 4.350 0.007 0.000 0.293 164 T C -0.984 173.730 174.700 0.023 0.000 1.144 164 T CA 0.353 62.449 62.100 -0.006 0.000 1.010 164 T CB 1.627 70.422 68.868 -0.121 0.000 1.325 164 T HN 1.425 nan 8.240 nan 0.000 0.515 165 Y N -0.718 119.411 120.300 -0.284 0.000 2.715 165 Y HA 0.808 5.362 4.550 0.007 0.000 0.331 165 Y C -1.203 174.375 175.900 -0.536 0.000 1.197 165 Y CA -1.212 56.697 58.100 -0.318 0.000 1.079 165 Y CB 0.909 39.312 38.460 -0.094 0.000 1.298 165 Y HN 0.641 nan 8.280 nan 0.000 0.477 166 H N 1.077 120.112 119.070 -0.058 0.000 2.717 166 H HA 0.512 5.073 4.556 0.008 0.000 0.366 166 H C -1.068 174.250 175.328 -0.018 0.000 1.132 166 H CA -0.868 55.106 56.048 -0.124 0.000 1.180 166 H CB 2.481 32.238 29.762 -0.009 0.000 1.678 166 H HN 0.645 nan 8.280 nan 0.000 0.537 167 L N 2.256 123.528 121.223 0.081 0.000 2.371 167 L HA 0.331 4.676 4.340 0.007 0.000 0.272 167 L C 1.120 178.053 176.870 0.104 0.000 1.124 167 L CA -0.417 54.497 54.840 0.123 0.000 0.816 167 L CB 0.705 42.816 42.059 0.088 0.000 1.129 167 L HN 0.349 nan 8.230 nan 0.000 0.448 168 R N 1.203 121.748 120.500 0.076 0.000 2.707 168 R HA -0.020 4.325 4.340 0.007 0.000 0.270 168 R C 1.254 177.545 176.300 -0.014 0.000 1.083 168 R CA -0.199 55.913 56.100 0.022 0.000 1.182 168 R CB 0.625 30.921 30.300 -0.007 0.000 1.084 168 R HN 0.684 nan 8.270 nan 0.000 0.528 169 E N 0.999 121.189 120.200 -0.016 0.000 2.058 169 E HA -0.235 4.119 4.350 0.007 0.000 0.194 169 E C 1.407 177.991 176.600 -0.027 0.000 0.997 169 E CA 2.070 58.454 56.400 -0.027 0.000 0.801 169 E CB 0.051 29.738 29.700 -0.021 0.000 0.746 169 E HN 0.666 nan 8.360 nan 0.000 0.450 170 S N 0.010 115.693 115.700 -0.028 0.000 2.428 170 S HA -0.121 4.353 4.470 0.007 0.000 0.230 170 S C 1.717 176.304 174.600 -0.021 0.000 1.014 170 S CA 1.003 59.212 58.200 0.014 0.000 0.957 170 S CB -0.208 63.037 63.200 0.076 0.000 0.784 170 S HN 0.350 nan 8.310 nan 0.000 0.499 171 E N 0.934 120.989 120.200 -0.241 0.000 2.110 171 E HA -0.085 4.270 4.350 0.007 0.000 0.193 171 E C 1.984 178.725 176.600 0.235 0.000 0.988 171 E CA 1.148 57.453 56.400 -0.158 0.000 0.804 171 E CB -0.338 29.274 29.700 -0.146 0.000 0.745 171 E HN 0.435 nan 8.360 nan 0.000 0.458 172 L N 0.790 122.050 121.223 0.062 0.000 2.046 172 L HA -0.155 4.190 4.340 0.007 0.000 0.208 172 L C 2.207 179.070 176.870 -0.011 0.000 1.077 172 L CA 1.368 56.184 54.840 -0.039 0.000 0.747 172 L CB -0.312 41.657 42.059 -0.150 0.000 0.896 172 L HN -0.057 nan 8.230 nan 0.000 0.432 173 V N -0.446 119.491 119.914 0.039 0.000 2.295 173 V HA -0.321 3.803 4.120 0.007 0.000 0.246 173 V C 2.348 178.540 176.094 0.163 0.000 1.049 173 V CA 2.184 64.520 62.300 0.059 0.000 1.024 173 V CB -0.994 30.865 31.823 0.059 0.000 0.648 173 V HN 0.564 nan 8.190 nan 0.000 0.447 174 F N 2.084 122.121 119.950 0.146 0.000 2.126 174 F HA -0.077 4.454 4.527 0.006 0.000 0.299 174 F C 2.126 178.077 175.800 0.251 0.000 1.096 174 F CA 1.780 59.920 58.000 0.234 0.000 1.255 174 F CB -0.884 38.320 39.000 0.340 0.000 0.997 174 F HN 0.117 nan 8.300 nan 0.000 0.479 175 G N -0.331 108.542 108.800 0.123 0.000 2.402 175 G HA2 -0.153 3.812 3.960 0.007 0.000 0.216 175 G HA3 -0.153 3.812 3.960 0.007 0.000 0.216 175 G C 1.838 176.605 174.900 -0.222 0.000 1.162 175 G CA 0.769 45.831 45.100 -0.064 0.000 0.777 175 G HN 0.631 nan 8.290 nan 0.000 0.539 176 A N 0.953 123.678 122.820 -0.158 0.000 1.908 176 A HA -0.044 4.281 4.320 0.007 0.000 0.218 176 A C 2.299 179.875 177.584 -0.015 0.000 1.181 176 A CA 2.040 53.993 52.037 -0.140 0.000 0.627 176 A CB -0.378 18.571 19.000 -0.084 0.000 0.818 176 A HN 0.379 nan 8.150 nan 0.000 0.445 177 K N -1.190 119.244 120.400 0.056 0.000 2.097 177 K HA -0.168 4.156 4.320 0.007 0.000 0.205 177 K C 2.359 179.016 176.600 0.096 0.000 1.050 177 K CA 1.509 57.945 56.287 0.249 0.000 0.938 177 K CB -0.104 32.600 32.500 0.339 0.000 0.718 177 K HN 0.466 nan 8.250 nan 0.000 0.442 178 Q N 0.738 120.399 119.800 -0.232 0.000 2.079 178 Q HA -0.067 4.278 4.340 0.007 0.000 0.200 178 Q C 1.906 177.743 176.000 -0.272 0.000 0.974 178 Q CA 1.751 57.317 55.803 -0.395 0.000 0.840 178 Q CB -0.248 28.105 28.738 -0.642 0.000 0.898 178 Q HN 0.316 nan 8.270 nan 0.000 0.430 179 A N -0.431 122.214 122.820 -0.292 0.000 1.917 179 A HA -0.213 4.111 4.320 0.007 0.000 0.219 179 A C 1.847 179.376 177.584 -0.091 0.000 1.182 179 A CA 1.667 53.454 52.037 -0.417 0.000 0.633 179 A CB -1.247 17.129 19.000 -1.040 0.000 0.819 179 A HN 0.723 nan 8.150 nan 0.000 0.448 180 W N 0.677 121.939 121.300 -0.064 0.000 2.379 180 W HA -0.090 4.574 4.660 0.005 0.000 0.307 180 W C 2.345 178.849 176.519 -0.026 0.000 1.200 180 W CA 1.422 58.833 57.345 0.111 0.000 1.297 180 W CB -0.754 28.778 29.460 0.119 0.000 1.140 180 W HN 0.347 nan 8.180 nan 0.000 0.507 181 R N 0.323 120.746 120.500 -0.128 0.000 2.133 181 R HA -0.225 4.119 4.340 0.007 0.000 0.247 181 R C 1.529 177.669 176.300 -0.265 0.000 1.151 181 R CA 1.941 57.754 56.100 -0.478 0.000 0.971 181 R CB -0.616 29.089 30.300 -0.992 0.000 0.866 181 R HN 0.127 nan 8.270 nan 0.000 0.447 182 N N 0.065 118.663 118.700 -0.171 0.000 2.467 182 N HA 0.021 4.766 4.740 0.007 0.000 0.184 182 N C -0.423 175.052 175.510 -0.058 0.000 1.106 182 N CA 0.631 53.606 53.050 -0.125 0.000 0.892 182 N CB 0.406 38.819 38.487 -0.123 0.000 0.969 182 N HN 0.178 nan 8.380 nan 0.000 0.454 183 A N 1.782 124.622 122.820 0.034 0.000 2.444 183 A HA 0.264 4.588 4.320 0.007 0.000 0.287 183 A C -1.316 176.275 177.584 0.011 0.000 1.195 183 A CA -0.954 51.125 52.037 0.069 0.000 0.858 183 A CB 0.395 19.511 19.000 0.193 0.000 1.117 183 A HN 0.006 nan 8.150 nan 0.000 0.521 184 P HA -0.074 nan 4.420 nan 0.000 0.223 184 P C 1.096 178.357 177.300 -0.065 0.000 1.151 184 P CA 1.022 64.079 63.100 -0.070 0.000 0.787 184 P CB 0.183 31.805 31.700 -0.130 0.000 0.788 185 R N -2.002 118.424 120.500 -0.122 0.000 2.310 185 R HA 0.132 4.476 4.340 0.007 0.000 0.202 185 R C 0.287 176.601 176.300 0.023 0.000 0.933 185 R CA -0.067 55.965 56.100 -0.113 0.000 1.054 185 R CB -0.413 29.603 30.300 -0.473 0.000 0.985 185 R HN 0.170 nan 8.270 nan 0.000 0.489 186 C N 0.550 119.859 119.300 0.015 0.000 2.265 186 C HA 0.220 4.685 4.460 0.007 0.000 0.332 186 C C 1.929 176.883 174.990 -0.060 0.000 1.248 186 C CA -0.691 58.361 59.018 0.058 0.000 1.727 186 C CB 0.508 28.364 27.740 0.194 0.000 2.348 186 C HN 0.270 nan 8.230 nan 0.000 0.519 187 V N 6.009 125.836 119.914 -0.145 0.000 3.217 187 V HA 0.139 4.264 4.120 0.007 0.000 0.264 187 V C 1.910 178.016 176.094 0.020 0.000 1.135 187 V CA 2.287 64.404 62.300 -0.305 0.000 1.142 187 V CB -0.216 31.451 31.823 -0.260 0.000 0.754 187 V HN 1.082 nan 8.190 nan 0.000 0.484 188 G N -0.728 108.128 108.800 0.092 0.000 3.181 188 G HA2 -0.011 3.953 3.960 0.007 0.000 0.219 188 G HA3 -0.011 3.953 3.960 0.007 0.000 0.219 188 G C 1.309 176.255 174.900 0.078 0.000 1.182 188 G CA -0.283 44.896 45.100 0.131 0.000 0.791 188 G HN 0.453 nan 8.290 nan 0.000 0.537 189 R N -0.246 120.214 120.500 -0.067 0.000 2.328 189 R HA 0.123 4.468 4.340 0.007 0.000 0.207 189 R C 2.019 177.944 176.300 -0.625 0.000 1.056 189 R CA 0.151 55.930 56.100 -0.534 0.000 1.016 189 R CB -0.184 29.736 30.300 -0.634 0.000 0.872 189 R HN 0.428 nan 8.270 nan 0.000 0.471 190 I N 0.952 121.341 120.570 -0.302 0.000 2.567 190 I HA -0.256 3.919 4.170 0.007 0.000 0.257 190 I C 1.298 177.365 176.117 -0.082 0.000 1.184 190 I CA 1.269 62.547 61.300 -0.036 0.000 1.451 190 I CB 0.163 38.220 38.000 0.096 0.000 1.089 190 I HN 0.201 nan 8.210 nan 0.000 0.441 191 Q N 0.437 120.136 119.800 -0.169 0.000 2.403 191 Q HA -0.100 4.245 4.340 0.007 0.000 0.203 191 Q C 1.591 177.250 176.000 -0.568 0.000 0.932 191 Q CA 0.360 56.056 55.803 -0.179 0.000 0.945 191 Q CB -0.176 28.608 28.738 0.077 0.000 1.045 191 Q HN 0.778 nan 8.270 nan 0.000 0.511 192 W N -0.139 120.563 121.300 -0.997 0.000 2.342 192 W HA -0.103 4.563 4.660 0.010 0.000 0.297 192 W C 1.256 177.485 176.519 -0.482 0.000 1.213 192 W CA 1.183 57.702 57.345 -1.375 0.000 1.251 192 W CB -1.284 27.565 29.460 -1.018 0.000 1.136 192 W HN 0.092 nan 8.180 nan 0.000 0.526 193 G N 1.273 109.296 108.800 -1.295 0.000 2.509 193 G HA2 -0.220 3.745 3.960 0.007 0.000 0.218 193 G HA3 -0.220 3.745 3.960 0.007 0.000 0.218 193 G C 0.867 175.526 174.900 -0.402 0.000 1.124 193 G CA 0.279 44.712 45.100 -1.111 0.000 0.776 193 G HN 0.281 nan 8.290 nan 0.000 0.547 194 K N 0.037 120.309 120.400 -0.213 0.000 2.356 194 K HA 0.532 4.856 4.320 0.007 0.000 0.243 194 K C -1.624 175.096 176.600 0.200 0.000 1.072 194 K CA -0.689 55.598 56.287 -0.001 0.000 1.014 194 K CB 0.303 32.823 32.500 0.033 0.000 1.523 194 K HN 0.060 nan 8.250 nan 0.000 0.455 195 L N 2.972 124.296 121.223 0.168 0.000 2.516 195 L HA 0.326 4.671 4.340 0.007 0.000 0.267 195 L C -1.437 175.445 176.870 0.021 0.000 0.957 195 L CA -0.380 54.581 54.840 0.201 0.000 0.860 195 L CB 2.000 44.271 42.059 0.354 0.000 1.265 195 L HN 0.462 nan 8.230 nan 0.000 0.403 196 Q N 3.147 122.906 119.800 -0.068 0.000 2.307 196 Q HA 0.502 4.847 4.340 0.007 0.000 0.259 196 Q C -1.454 174.255 176.000 -0.485 0.000 0.998 196 Q CA -0.024 55.572 55.803 -0.345 0.000 0.923 196 Q CB 1.118 29.560 28.738 -0.494 0.000 1.196 196 Q HN 0.536 nan 8.270 nan 0.000 0.416 197 V N 6.589 126.226 119.914 -0.463 0.000 2.318 197 V HA 0.344 4.468 4.120 0.007 0.000 0.271 197 V C -0.617 175.188 176.094 -0.482 0.000 1.030 197 V CA -0.490 61.602 62.300 -0.347 0.000 0.844 197 V CB -0.023 31.688 31.823 -0.186 0.000 1.015 197 V HN 0.635 nan 8.190 nan 0.000 0.460 198 F N 2.766 122.592 119.950 -0.207 0.000 2.411 198 F HA 0.354 4.883 4.527 0.003 0.000 0.350 198 F C 0.652 176.285 175.800 -0.278 0.000 1.114 198 F CA -0.650 57.216 58.000 -0.223 0.000 1.135 198 F CB 0.855 39.729 39.000 -0.210 0.000 1.120 198 F HN 0.390 nan 8.300 nan 0.000 0.495 199 D N 3.139 123.494 120.400 -0.075 0.000 2.347 199 D HA 0.396 5.041 4.640 0.007 0.000 0.235 199 D C -0.118 176.001 176.300 -0.301 0.000 1.149 199 D CA 0.038 53.924 54.000 -0.190 0.000 0.850 199 D CB 1.300 42.025 40.800 -0.124 0.000 1.061 199 D HN 0.639 nan 8.370 nan 0.000 0.487 200 A N 4.616 127.101 122.820 -0.559 0.000 2.676 200 A HA 0.167 4.492 4.320 0.007 0.000 0.297 200 A C 1.355 178.624 177.584 -0.524 0.000 1.132 200 A CA -0.421 51.070 52.037 -0.909 0.000 0.972 200 A CB 0.049 17.939 19.000 -1.850 0.000 1.197 200 A HN 0.540 nan 8.150 nan 0.000 0.524 201 R N 0.556 120.883 120.500 -0.288 0.000 2.339 201 R HA -0.049 4.295 4.340 0.007 0.000 0.199 201 R C 0.554 176.798 176.300 -0.092 0.000 1.018 201 R CA 1.049 57.058 56.100 -0.152 0.000 1.036 201 R CB 0.062 30.326 30.300 -0.060 0.000 0.899 201 R HN 0.649 nan 8.270 nan 0.000 0.473 202 D N -0.655 119.704 120.400 -0.068 0.000 2.350 202 D HA -0.068 4.576 4.640 0.007 0.000 0.213 202 D C 0.468 176.818 176.300 0.082 0.000 1.031 202 D CA -0.253 53.761 54.000 0.024 0.000 0.861 202 D CB -0.485 40.355 40.800 0.067 0.000 0.926 202 D HN 0.003 nan 8.370 nan 0.000 0.520 203 C N 1.889 121.218 119.300 0.049 0.000 2.634 203 C HA 0.372 4.836 4.460 0.007 0.000 0.418 203 C C 1.604 176.723 174.990 0.216 0.000 1.373 203 C CA 0.564 59.685 59.018 0.172 0.000 1.756 203 C CB -0.659 27.200 27.740 0.199 0.000 2.589 203 C HN 0.451 nan 8.230 nan 0.000 0.602 204 S N 2.622 118.502 115.700 0.299 0.000 2.780 204 S HA 0.294 4.768 4.470 0.007 0.000 0.248 204 S C 0.006 174.775 174.600 0.282 0.000 1.036 204 S CA 0.235 58.642 58.200 0.345 0.000 1.061 204 S CB -0.232 63.094 63.200 0.211 0.000 1.037 204 S HN 1.255 nan 8.310 nan 0.000 0.584 205 S N -0.231 115.634 115.700 0.274 0.000 2.607 205 S HA 0.831 5.306 4.470 0.007 0.000 0.273 205 S C 0.885 175.584 174.600 0.166 0.000 1.148 205 S CA -0.269 58.035 58.200 0.174 0.000 0.833 205 S CB 1.106 64.382 63.200 0.127 0.000 1.130 205 S HN 0.470 nan 8.310 nan 0.000 0.470 206 A N 0.930 123.821 122.820 0.118 0.000 1.902 206 A HA -0.071 4.253 4.320 0.007 0.000 0.217 206 A C 2.136 179.722 177.584 0.003 0.000 1.181 206 A CA 2.179 54.281 52.037 0.109 0.000 0.623 206 A CB -1.310 17.813 19.000 0.205 0.000 0.818 206 A HN 0.929 nan 8.150 nan 0.000 0.443 207 Q N 0.298 120.167 119.800 0.115 0.000 2.077 207 Q HA -0.235 4.110 4.340 0.007 0.000 0.206 207 Q C 1.891 177.872 176.000 -0.032 0.000 0.989 207 Q CA 2.520 58.333 55.803 0.017 0.000 0.853 207 Q CB -0.451 28.383 28.738 0.159 0.000 0.907 207 Q HN 0.752 nan 8.270 nan 0.000 0.418 208 E N -0.980 119.254 120.200 0.057 0.000 2.106 208 E HA -0.168 4.187 4.350 0.007 0.000 0.192 208 E C 1.907 178.620 176.600 0.187 0.000 0.984 208 E CA 1.193 57.652 56.400 0.099 0.000 0.806 208 E CB -0.095 29.709 29.700 0.173 0.000 0.750 208 E HN 0.493 nan 8.360 nan 0.000 0.458 209 M N -0.199 119.473 119.600 0.120 0.000 2.108 209 M HA -0.144 4.340 4.480 0.007 0.000 0.261 209 M C 2.114 178.449 176.300 0.058 0.000 1.066 209 M CA 1.235 56.565 55.300 0.049 0.000 1.107 209 M CB -0.370 32.041 32.600 -0.316 0.000 1.356 209 M HN 0.171 nan 8.290 nan 0.000 0.406 210 F N 1.456 121.196 119.950 -0.349 0.000 2.095 210 F HA -0.204 4.329 4.527 0.010 0.000 0.298 210 F C 2.346 178.016 175.800 -0.217 0.000 1.104 210 F CA 1.997 59.719 58.000 -0.462 0.000 1.232 210 F CB -0.849 37.503 39.000 -1.079 0.000 0.987 210 F HN 0.045 nan 8.300 nan 0.000 0.475 211 T N -0.220 114.173 114.554 -0.268 0.000 2.652 211 T HA -0.267 4.087 4.350 0.007 0.000 0.267 211 T C 1.738 176.270 174.700 -0.281 0.000 1.039 211 T CA 2.043 63.941 62.100 -0.336 0.000 1.153 211 T CB -0.864 67.847 68.868 -0.260 0.000 0.863 211 T HN 0.284 nan 8.240 nan 0.000 0.428 212 Y N 1.042 121.282 120.300 -0.100 0.000 2.114 212 Y HA -0.088 4.465 4.550 0.006 0.000 0.282 212 Y C 2.283 178.126 175.900 -0.094 0.000 1.165 212 Y CA 0.691 58.748 58.100 -0.073 0.000 1.148 212 Y CB -0.673 37.840 38.460 0.088 0.000 0.972 212 Y HN 0.197 nan 8.280 nan 0.000 0.504 213 I N -1.650 118.995 120.570 0.125 0.000 2.226 213 I HA -0.359 3.815 4.170 0.007 0.000 0.245 213 I C 2.395 178.442 176.117 -0.115 0.000 1.100 213 I CA 1.052 62.360 61.300 0.013 0.000 1.374 213 I CB -0.528 37.480 38.000 0.013 0.000 1.057 213 I HN 0.274 nan 8.210 nan 0.000 0.413 214 C N 0.650 119.768 119.300 -0.303 0.000 2.432 214 C HA -0.144 4.320 4.460 0.007 0.000 0.277 214 C C 2.654 177.529 174.990 -0.192 0.000 1.249 214 C CA 0.877 59.698 59.018 -0.329 0.000 1.725 214 C CB -1.412 25.991 27.740 -0.562 0.000 2.028 214 C HN 0.545 nan 8.230 nan 0.000 0.477 215 N N 0.106 118.680 118.700 -0.210 0.000 2.061 215 N HA -0.180 4.565 4.740 0.007 0.000 0.193 215 N C 1.411 176.806 175.510 -0.192 0.000 1.030 215 N CA 1.808 54.731 53.050 -0.212 0.000 0.856 215 N CB -0.903 37.405 38.487 -0.298 0.000 1.023 215 N HN 0.765 nan 8.380 nan 0.000 0.424 216 H N 0.359 119.258 119.070 -0.285 0.000 2.290 216 H HA 0.022 4.584 4.556 0.010 0.000 0.298 216 H C 2.142 177.462 175.328 -0.014 0.000 1.087 216 H CA 1.739 57.669 56.048 -0.196 0.000 1.291 216 H CB -0.149 29.551 29.762 -0.104 0.000 1.369 216 H HN 0.115 nan 8.280 nan 0.000 0.492 217 I N 0.685 121.380 120.570 0.209 0.000 2.163 217 I HA -0.301 3.874 4.170 0.007 0.000 0.243 217 I C 2.448 178.623 176.117 0.098 0.000 1.085 217 I CA 1.544 62.933 61.300 0.148 0.000 1.347 217 I CB -0.277 37.739 38.000 0.028 0.000 1.044 217 I HN 0.338 nan 8.210 nan 0.000 0.408 218 K N -0.090 120.335 120.400 0.041 0.000 2.002 218 K HA -0.246 4.079 4.320 0.007 0.000 0.209 218 K C 2.258 178.895 176.600 0.062 0.000 1.048 218 K CA 1.901 58.205 56.287 0.028 0.000 0.930 218 K CB -0.483 32.013 32.500 -0.007 0.000 0.714 218 K HN 0.262 nan 8.250 nan 0.000 0.438 219 Y N 1.388 121.672 120.300 -0.026 0.000 2.145 219 Y HA -0.261 4.290 4.550 0.002 0.000 0.286 219 Y C 2.227 178.167 175.900 0.066 0.000 1.145 219 Y CA 1.611 59.730 58.100 0.032 0.000 1.148 219 Y CB -0.270 38.239 38.460 0.080 0.000 0.981 219 Y HN 0.068 nan 8.280 nan 0.000 0.507 220 A N -1.013 121.924 122.820 0.195 0.000 1.930 220 A HA -0.141 4.183 4.320 0.007 0.000 0.217 220 A C 2.188 179.823 177.584 0.086 0.000 1.175 220 A CA 2.154 54.287 52.037 0.160 0.000 0.627 220 A CB -1.150 17.988 19.000 0.231 0.000 0.815 220 A HN 0.507 nan 8.150 nan 0.000 0.443 221 T N -0.566 114.031 114.554 0.072 0.000 2.809 221 T HA -0.034 4.321 4.350 0.007 0.000 0.260 221 T C 1.005 175.710 174.700 0.009 0.000 1.039 221 T CA 1.022 63.160 62.100 0.065 0.000 1.141 221 T CB -0.321 68.583 68.868 0.061 0.000 0.869 221 T HN 0.626 nan 8.240 nan 0.000 0.437 222 N N 1.292 119.968 118.700 -0.040 0.000 2.714 222 N HA -0.245 4.499 4.740 0.007 0.000 0.252 222 N C -0.305 175.176 175.510 -0.048 0.000 1.014 222 N CA 0.454 53.455 53.050 -0.082 0.000 0.735 222 N CB -1.372 37.024 38.487 -0.151 0.000 0.924 222 N HN 0.456 nan 8.380 nan 0.000 0.540 223 R N -2.048 118.436 120.500 -0.027 0.000 3.627 223 R HA -0.225 4.120 4.340 0.007 0.000 0.281 223 R C 1.298 177.583 176.300 -0.024 0.000 1.140 223 R CA 1.229 57.315 56.100 -0.023 0.000 0.761 223 R CB -1.963 28.320 30.300 -0.028 0.000 1.181 223 R HN 1.030 nan 8.270 nan 0.000 0.472 224 G N -0.425 108.369 108.800 -0.010 0.000 2.259 224 G HA2 -0.312 3.653 3.960 0.007 0.000 0.217 224 G HA3 -0.312 3.653 3.960 0.007 0.000 0.217 224 G C -0.014 174.879 174.900 -0.013 0.000 1.001 224 G CA 0.043 45.138 45.100 -0.008 0.000 0.627 224 G HN 0.361 nan 8.290 nan 0.000 0.501 225 N N 1.458 120.138 118.700 -0.034 0.000 3.034 225 N HA 0.458 5.203 4.740 0.007 0.000 0.265 225 N C 0.272 175.761 175.510 -0.035 0.000 1.166 225 N CA -0.333 52.681 53.050 -0.060 0.000 1.081 225 N CB -0.283 38.161 38.487 -0.071 0.000 1.378 225 N HN 0.247 nan 8.380 nan 0.000 0.520 226 L N 2.030 123.264 121.223 0.019 0.000 2.461 226 L HA 0.214 4.559 4.340 0.007 0.000 0.272 226 L C 0.802 177.825 176.870 0.255 0.000 1.197 226 L CA 0.690 55.628 54.840 0.164 0.000 0.836 226 L CB 0.362 42.620 42.059 0.332 0.000 1.105 226 L HN 0.304 nan 8.230 nan 0.000 0.477 227 R N 1.391 122.031 120.500 0.234 0.000 2.513 227 R HA 0.434 4.779 4.340 0.007 0.000 0.301 227 R C -0.618 175.845 176.300 0.271 0.000 0.968 227 R CA -0.684 55.575 56.100 0.265 0.000 0.872 227 R CB 1.635 31.967 30.300 0.054 0.000 1.177 227 R HN 0.576 nan 8.270 nan 0.000 0.444 228 S N 1.536 117.383 115.700 0.245 0.000 2.549 228 S HA 0.376 4.851 4.470 0.007 0.000 0.286 228 S C -0.182 174.470 174.600 0.087 0.000 1.314 228 S CA -0.103 58.131 58.200 0.058 0.000 1.062 228 S CB 1.008 64.192 63.200 -0.027 0.000 0.865 228 S HN 0.700 nan 8.310 nan 0.000 0.498 229 A N 2.748 125.583 122.820 0.025 0.000 2.604 229 A HA 0.799 5.123 4.320 0.007 0.000 0.295 229 A C -1.182 176.463 177.584 0.103 0.000 1.067 229 A CA -0.657 51.367 52.037 -0.022 0.000 0.683 229 A CB 1.168 20.103 19.000 -0.107 0.000 1.281 229 A HN 0.795 nan 8.150 nan 0.000 0.407 230 I N 0.424 121.068 120.570 0.123 0.000 2.769 230 I HA 0.712 4.886 4.170 0.007 0.000 0.298 230 I C -1.047 175.218 176.117 0.247 0.000 1.128 230 I CA -0.206 61.264 61.300 0.284 0.000 1.031 230 I CB 2.484 40.586 38.000 0.171 0.000 1.235 230 I HN 0.610 nan 8.210 nan 0.000 0.423 231 T N 5.868 120.558 114.554 0.227 0.000 2.812 231 T HA 0.481 4.836 4.350 0.007 0.000 0.282 231 T C -0.921 173.579 174.700 -0.333 0.000 0.990 231 T CA -0.374 61.702 62.100 -0.040 0.000 0.960 231 T CB 1.630 70.458 68.868 -0.067 0.000 0.948 231 T HN 0.266 nan 8.240 nan 0.000 0.438 232 V N 4.882 124.510 119.914 -0.477 0.000 2.334 232 V HA 0.484 4.608 4.120 0.007 0.000 0.281 232 V C -0.488 175.265 176.094 -0.567 0.000 1.016 232 V CA -0.840 61.188 62.300 -0.454 0.000 0.832 232 V CB 0.059 31.576 31.823 -0.510 0.000 0.999 232 V HN 0.726 nan 8.190 nan 0.000 0.439 233 F N 5.319 125.159 119.950 -0.182 0.000 2.368 233 F HA 0.519 5.051 4.527 0.009 0.000 0.315 233 F C -1.799 173.889 175.800 -0.186 0.000 1.145 233 F CA -2.409 55.395 58.000 -0.326 0.000 1.095 233 F CB 0.244 39.013 39.000 -0.384 0.000 1.286 233 F HN 0.288 nan 8.300 nan 0.000 0.530 234 P HA 0.012 nan 4.420 nan 0.000 0.266 234 P C -1.023 176.364 177.300 0.146 0.000 1.195 234 P CA -0.294 62.798 63.100 -0.014 0.000 0.768 234 P CB 0.242 31.891 31.700 -0.085 0.000 0.838 235 Q N 2.964 122.787 119.800 0.038 0.000 2.492 235 Q HA 0.147 4.491 4.340 0.007 0.000 0.238 235 Q C -0.098 175.844 176.000 -0.097 0.000 1.045 235 Q CA -0.419 55.181 55.803 -0.338 0.000 0.934 235 Q CB 0.522 28.813 28.738 -0.745 0.000 1.276 235 Q HN 0.310 nan 8.270 nan 0.000 0.521 236 R N 0.106 120.522 120.500 -0.140 0.000 2.583 236 R HA 0.212 4.556 4.340 0.007 0.000 0.274 236 R C -0.693 175.571 176.300 -0.059 0.000 0.998 236 R CA 0.698 56.762 56.100 -0.059 0.000 1.081 236 R CB 0.365 30.616 30.300 -0.082 0.000 0.940 236 R HN 0.715 nan 8.270 nan 0.000 0.413 237 A N 5.058 127.873 122.820 -0.009 0.000 2.401 237 A HA 0.508 4.833 4.320 0.007 0.000 0.310 237 A C -2.340 175.244 177.584 -0.001 0.000 1.075 237 A CA -1.806 50.231 52.037 0.000 0.000 0.746 237 A CB 1.225 20.251 19.000 0.044 0.000 1.277 237 A HN 0.434 nan 8.150 nan 0.000 0.425 238 P HA 0.089 nan 4.420 nan 0.000 0.253 238 P C 0.861 178.164 177.300 0.005 0.000 1.159 238 P CA 1.796 64.896 63.100 0.000 0.000 0.779 238 P CB -0.237 31.466 31.700 0.005 0.000 0.745 239 G N 2.992 111.793 108.800 0.001 0.000 2.357 239 G HA2 -0.257 3.707 3.960 0.007 0.000 0.282 239 G HA3 -0.257 3.707 3.960 0.007 0.000 0.282 239 G C 0.102 175.004 174.900 0.003 0.000 0.910 239 G CA 0.021 45.122 45.100 0.002 0.000 1.267 239 G HN 0.803 nan 8.290 nan 0.000 0.476 240 R N 0.109 120.610 120.500 0.002 0.000 2.626 240 R HA 0.589 4.933 4.340 0.007 0.000 0.274 240 R C 0.652 176.944 176.300 -0.013 0.000 1.031 240 R CA 0.007 56.106 56.100 -0.002 0.000 0.898 240 R CB 1.121 31.427 30.300 0.011 0.000 1.222 240 R HN 0.612 nan 8.270 nan 0.000 0.455 241 G N 1.818 110.598 108.800 -0.034 0.000 2.614 241 G HA2 0.077 4.041 3.960 0.007 0.000 0.239 241 G HA3 0.077 4.041 3.960 0.007 0.000 0.239 241 G C -0.460 174.400 174.900 -0.066 0.000 1.240 241 G CA -0.243 44.829 45.100 -0.046 0.000 0.842 241 G HN 0.565 nan 8.290 nan 0.000 0.584 242 D N -0.311 120.066 120.400 -0.037 0.000 2.313 242 D HA 0.279 4.924 4.640 0.007 0.000 0.247 242 D C -0.012 176.256 176.300 -0.053 0.000 1.094 242 D CA 0.056 54.060 54.000 0.007 0.000 0.925 242 D CB 0.894 41.717 40.800 0.038 0.000 1.188 242 D HN 0.124 nan 8.370 nan 0.000 0.430 243 F N 1.516 121.485 119.950 0.032 0.000 2.456 243 F HA 0.247 4.779 4.527 0.009 0.000 0.358 243 F C 1.141 176.957 175.800 0.027 0.000 1.095 243 F CA 0.176 58.181 58.000 0.008 0.000 1.216 243 F CB 0.536 39.536 39.000 -0.001 0.000 1.125 243 F HN -0.201 nan 8.300 nan 0.000 0.549 244 R N 3.949 124.555 120.500 0.176 0.000 2.564 244 R HA 0.468 4.812 4.340 0.007 0.000 0.284 244 R C -1.159 175.270 176.300 0.216 0.000 1.031 244 R CA -0.899 55.313 56.100 0.187 0.000 0.904 244 R CB 2.045 32.473 30.300 0.214 0.000 1.199 244 R HN 0.615 nan 8.270 nan 0.000 0.443 245 I N 2.430 123.100 120.570 0.167 0.000 2.325 245 I HA 0.143 4.317 4.170 0.007 0.000 0.291 245 I C 0.644 176.947 176.117 0.311 0.000 1.019 245 I CA -0.321 61.088 61.300 0.180 0.000 1.302 245 I CB 0.943 38.987 38.000 0.075 0.000 1.401 245 I HN 0.518 nan 8.210 nan 0.000 0.485 246 W N 3.380 124.706 121.300 0.042 0.000 2.418 246 W HA -0.051 4.614 4.660 0.007 0.000 0.292 246 W C 0.925 177.551 176.519 0.178 0.000 1.213 246 W CA 0.025 57.466 57.345 0.160 0.000 1.283 246 W CB -0.916 28.645 29.460 0.170 0.000 1.119 246 W HN 0.401 nan 8.180 nan 0.000 0.542 247 N N 0.309 119.169 118.700 0.267 0.000 2.454 247 N HA -0.007 4.738 4.740 0.007 0.000 0.254 247 N C 1.326 176.889 175.510 0.087 0.000 1.228 247 N CA 0.910 54.042 53.050 0.138 0.000 0.900 247 N CB 0.684 39.187 38.487 0.026 0.000 1.089 247 N HN -0.062 nan 8.380 nan 0.000 0.449 248 S N 1.218 116.967 115.700 0.082 0.000 2.428 248 S HA -0.068 4.406 4.470 0.007 0.000 0.230 248 S C 0.334 174.914 174.600 -0.032 0.000 1.014 248 S CA 0.692 58.910 58.200 0.031 0.000 0.957 248 S CB 0.036 63.289 63.200 0.089 0.000 0.784 248 S HN 0.658 nan 8.310 nan 0.000 0.499 249 Q N -0.608 119.168 119.800 -0.041 0.000 2.423 249 Q HA 0.517 4.862 4.340 0.007 0.000 0.278 249 Q C 0.317 176.233 176.000 -0.141 0.000 1.097 249 Q CA -0.585 55.154 55.803 -0.107 0.000 0.809 249 Q CB 1.968 30.666 28.738 -0.066 0.000 1.391 249 Q HN 0.121 nan 8.270 nan 0.000 0.428 250 L N 0.144 121.258 121.223 -0.182 0.000 2.093 250 L HA 0.007 4.352 4.340 0.007 0.000 0.208 250 L C 0.384 177.114 176.870 -0.234 0.000 1.085 250 L CA 0.899 55.632 54.840 -0.178 0.000 0.755 250 L CB 0.190 42.136 42.059 -0.189 0.000 0.904 250 L HN 0.293 nan 8.230 nan 0.000 0.435 251 V N 0.774 120.475 119.914 -0.354 0.000 2.376 251 V HA 0.438 4.563 4.120 0.007 0.000 0.287 251 V C -0.206 175.326 176.094 -0.937 0.000 1.015 251 V CA -0.604 61.311 62.300 -0.642 0.000 0.834 251 V CB 1.568 32.942 31.823 -0.749 0.000 1.001 251 V HN 0.205 nan 8.190 nan 0.000 0.428 252 R N 2.527 122.611 120.500 -0.693 0.000 2.774 252 R HA 0.567 4.911 4.340 0.007 0.000 0.272 252 R C -1.762 174.308 176.300 -0.383 0.000 1.000 252 R CA -0.918 54.881 56.100 -0.502 0.000 0.906 252 R CB 2.682 32.889 30.300 -0.155 0.000 1.227 252 R HN 0.537 nan 8.270 nan 0.000 0.468 253 Y N 0.378 120.671 120.300 -0.012 0.000 2.310 253 Y HA 0.398 4.953 4.550 0.008 0.000 0.326 253 Y C 0.857 176.740 175.900 -0.028 0.000 1.151 253 Y CA -0.613 57.503 58.100 0.027 0.000 1.195 253 Y CB 1.067 39.619 38.460 0.153 0.000 1.210 253 Y HN 0.657 nan 8.280 nan 0.000 0.483 254 A N 1.505 124.388 122.820 0.105 0.000 2.466 254 A HA 0.533 4.858 4.320 0.007 0.000 0.238 254 A C 0.574 177.955 177.584 -0.339 0.000 1.074 254 A CA 0.344 52.272 52.037 -0.183 0.000 0.774 254 A CB -0.311 18.519 19.000 -0.283 0.000 1.015 254 A HN 0.936 nan 8.150 nan 0.000 0.498 255 G N 0.347 108.898 108.800 -0.415 0.000 2.644 255 G HA2 0.551 4.515 3.960 0.007 0.000 0.300 255 G HA3 0.551 4.515 3.960 0.007 0.000 0.300 255 G C -1.327 173.370 174.900 -0.339 0.000 1.395 255 G CA -0.249 44.659 45.100 -0.320 0.000 0.964 255 G HN 0.504 nan 8.290 nan 0.000 0.511 256 Y N 1.373 121.684 120.300 0.020 0.000 2.356 256 Y HA 0.445 4.999 4.550 0.007 0.000 0.334 256 Y C 0.822 176.722 175.900 -0.001 0.000 0.958 256 Y CA -1.194 56.917 58.100 0.017 0.000 1.196 256 Y CB 1.509 39.973 38.460 0.008 0.000 1.137 256 Y HN 0.577 nan 8.280 nan 0.000 0.485 257 R N 3.142 123.724 120.500 0.138 0.000 2.458 257 R HA 0.072 4.417 4.340 0.007 0.000 0.303 257 R C -0.368 175.976 176.300 0.073 0.000 1.013 257 R CA 0.078 56.225 56.100 0.078 0.000 1.026 257 R CB 0.325 30.660 30.300 0.059 0.000 0.948 257 R HN 0.564 nan 8.270 nan 0.000 0.417 258 Q N 2.881 122.711 119.800 0.050 0.000 2.205 258 Q HA 0.062 4.407 4.340 0.007 0.000 0.249 258 Q C 0.726 176.736 176.000 0.018 0.000 0.948 258 Q CA -0.605 55.216 55.803 0.031 0.000 0.895 258 Q CB 1.407 30.159 28.738 0.024 0.000 1.249 258 Q HN 0.606 nan 8.270 nan 0.000 0.458 259 Q N 0.992 120.796 119.800 0.007 0.000 2.156 259 Q HA -0.201 4.144 4.340 0.007 0.000 0.211 259 Q C 0.835 176.837 176.000 0.004 0.000 0.995 259 Q CA 2.120 57.924 55.803 0.002 0.000 0.877 259 Q CB -0.140 28.595 28.738 -0.005 0.000 0.920 259 Q HN 0.655 nan 8.270 nan 0.000 0.416 260 D N -2.056 118.347 120.400 0.005 0.000 2.319 260 D HA 0.133 4.777 4.640 0.007 0.000 0.230 260 D C 0.943 177.249 176.300 0.009 0.000 1.094 260 D CA 0.695 54.698 54.000 0.005 0.000 0.856 260 D CB 0.123 40.925 40.800 0.003 0.000 0.915 260 D HN 0.366 nan 8.370 nan 0.000 0.517 261 G N 1.130 109.938 108.800 0.013 0.000 2.225 261 G HA2 -0.346 3.618 3.960 0.007 0.000 0.254 261 G HA3 -0.346 3.618 3.960 0.007 0.000 0.254 261 G C 0.592 175.503 174.900 0.017 0.000 0.988 261 G CA 0.550 45.660 45.100 0.016 0.000 0.625 261 G HN 0.710 nan 8.290 nan 0.000 0.527 262 S N -0.858 114.851 115.700 0.015 0.000 2.634 262 S HA 0.708 5.182 4.470 0.007 0.000 0.261 262 S C 0.089 174.697 174.600 0.014 0.000 1.271 262 S CA 0.070 58.277 58.200 0.012 0.000 0.985 262 S CB 2.202 65.407 63.200 0.009 0.000 0.968 262 S HN 1.133 nan 8.310 nan 0.000 0.568 263 V N 1.099 121.014 119.914 0.001 0.000 2.540 263 V HA 0.526 4.650 4.120 0.007 0.000 0.302 263 V C 0.088 176.172 176.094 -0.016 0.000 1.035 263 V CA -0.843 61.455 62.300 -0.003 0.000 0.873 263 V CB 1.544 33.346 31.823 -0.035 0.000 0.992 263 V HN 0.936 nan 8.190 nan 0.000 0.428 264 R N 2.725 123.246 120.500 0.036 0.000 2.265 264 R HA 0.645 4.990 4.340 0.007 0.000 0.319 264 R C 0.673 176.974 176.300 0.001 0.000 1.006 264 R CA 0.965 57.091 56.100 0.044 0.000 0.880 264 R CB 0.946 31.324 30.300 0.131 0.000 1.077 264 R HN 1.184 nan 8.270 nan 0.000 0.454 265 G N 3.070 111.790 108.800 -0.133 0.000 2.475 265 G HA2 -0.256 3.708 3.960 0.007 0.000 0.223 265 G HA3 -0.256 3.708 3.960 0.007 0.000 0.223 265 G C -1.206 173.381 174.900 -0.521 0.000 1.201 265 G CA -0.018 44.943 45.100 -0.231 0.000 0.962 265 G HN 0.638 nan 8.290 nan 0.000 0.586 266 D N 1.722 121.922 120.400 -0.333 0.000 2.373 266 D HA 0.573 5.217 4.640 0.007 0.000 0.227 266 D C -1.141 175.056 176.300 -0.173 0.000 1.091 266 D CA -1.948 51.842 54.000 -0.350 0.000 0.840 266 D CB 1.547 42.422 40.800 0.125 0.000 1.060 266 D HN -0.015 nan 8.370 nan 0.000 0.502 267 P HA -0.062 nan 4.420 nan 0.000 0.222 267 P C 0.979 178.281 177.300 0.003 0.000 1.147 267 P CA 0.715 63.773 63.100 -0.069 0.000 0.790 267 P CB 0.241 31.912 31.700 -0.049 0.000 0.780 268 A N -0.281 122.556 122.820 0.029 0.000 2.076 268 A HA -0.164 4.161 4.320 0.007 0.000 0.220 268 A C 1.582 179.222 177.584 0.094 0.000 1.160 268 A CA 1.572 53.663 52.037 0.090 0.000 0.653 268 A CB -0.871 18.205 19.000 0.127 0.000 0.801 268 A HN 0.169 nan 8.150 nan 0.000 0.455 269 N N -0.937 117.796 118.700 0.056 0.000 2.291 269 N HA 0.177 4.921 4.740 0.007 0.000 0.244 269 N C 0.967 176.477 175.510 -0.001 0.000 1.216 269 N CA 0.120 53.196 53.050 0.044 0.000 0.879 269 N CB 0.735 39.244 38.487 0.037 0.000 1.167 269 N HN 0.163 nan 8.380 nan 0.000 0.515 270 V N 0.924 120.841 119.914 0.005 0.000 2.287 270 V HA -0.212 3.913 4.120 0.007 0.000 0.248 270 V C 2.348 178.441 176.094 -0.001 0.000 1.053 270 V CA 1.710 64.007 62.300 -0.005 0.000 1.027 270 V CB -0.168 31.665 31.823 0.016 0.000 0.646 270 V HN 0.364 nan 8.190 nan 0.000 0.447 271 E N -0.585 119.624 120.200 0.016 0.000 2.031 271 E HA -0.253 4.102 4.350 0.007 0.000 0.193 271 E C 2.149 178.667 176.600 -0.138 0.000 0.994 271 E CA 1.736 58.118 56.400 -0.030 0.000 0.800 271 E CB -0.167 29.569 29.700 0.059 0.000 0.752 271 E HN 0.508 nan 8.360 nan 0.000 0.447 272 I N 0.738 121.249 120.570 -0.099 0.000 2.394 272 I HA -0.197 3.978 4.170 0.007 0.000 0.251 272 I C 2.049 178.112 176.117 -0.090 0.000 1.136 272 I CA 1.403 62.617 61.300 -0.142 0.000 1.425 272 I CB -0.192 37.794 38.000 -0.022 0.000 1.079 272 I HN 0.018 nan 8.210 nan 0.000 0.425 273 T N 0.011 114.537 114.554 -0.047 0.000 2.777 273 T HA -0.159 4.195 4.350 0.007 0.000 0.266 273 T C 1.750 176.501 174.700 0.085 0.000 1.040 273 T CA 1.682 63.791 62.100 0.015 0.000 1.141 273 T CB -0.243 68.605 68.868 -0.033 0.000 0.868 273 T HN 0.433 nan 8.240 nan 0.000 0.444 274 E N 0.427 120.644 120.200 0.029 0.000 2.274 274 E HA 0.048 4.403 4.350 0.007 0.000 0.194 274 E C 2.052 178.660 176.600 0.013 0.000 0.996 274 E CA 0.431 56.854 56.400 0.038 0.000 0.840 274 E CB -0.145 29.562 29.700 0.011 0.000 0.772 274 E HN 0.408 nan 8.360 nan 0.000 0.491 275 L N -0.121 121.073 121.223 -0.048 0.000 2.109 275 L HA -0.169 4.175 4.340 0.007 0.000 0.207 275 L C 2.367 179.308 176.870 0.119 0.000 1.086 275 L CA 0.513 55.350 54.840 -0.006 0.000 0.760 275 L CB -0.177 41.791 42.059 -0.153 0.000 0.910 275 L HN 0.308 nan 8.230 nan 0.000 0.437 276 C N -0.028 119.312 119.300 0.068 0.000 2.429 276 C HA -0.138 4.327 4.460 0.007 0.000 0.277 276 C C 2.691 177.832 174.990 0.252 0.000 1.262 276 C CA 0.513 59.590 59.018 0.098 0.000 1.733 276 C CB -0.597 27.131 27.740 -0.019 0.000 2.010 276 C HN 0.423 nan 8.230 nan 0.000 0.483 277 I N 0.340 121.070 120.570 0.267 0.000 2.202 277 I HA -0.256 3.919 4.170 0.007 0.000 0.242 277 I C 2.642 178.808 176.117 0.082 0.000 1.091 277 I CA 1.526 62.946 61.300 0.200 0.000 1.368 277 I CB -0.658 37.434 38.000 0.155 0.000 1.058 277 I HN 0.416 nan 8.210 nan 0.000 0.410 278 Q N -0.105 119.716 119.800 0.033 0.000 2.181 278 Q HA -0.219 4.126 4.340 0.007 0.000 0.205 278 Q C 1.205 177.087 176.000 -0.197 0.000 0.980 278 Q CA 1.392 57.141 55.803 -0.090 0.000 0.862 278 Q CB -0.119 28.536 28.738 -0.138 0.000 0.905 278 Q HN 0.614 nan 8.270 nan 0.000 0.429 279 H N -1.606 117.441 119.070 -0.038 0.000 2.567 279 H HA 0.234 4.795 4.556 0.008 0.000 0.294 279 H C 0.648 175.944 175.328 -0.054 0.000 1.050 279 H CA 0.497 56.496 56.048 -0.082 0.000 1.168 279 H CB 0.498 30.164 29.762 -0.160 0.000 1.422 279 H HN 0.389 nan 8.280 nan 0.000 0.562 280 G N -0.144 108.689 108.800 0.056 0.000 2.131 280 G HA2 -0.268 3.697 3.960 0.007 0.000 0.223 280 G HA3 -0.268 3.697 3.960 0.007 0.000 0.223 280 G C -0.136 174.831 174.900 0.112 0.000 0.990 280 G CA -0.133 44.992 45.100 0.041 0.000 0.671 280 G HN 0.404 nan 8.290 nan 0.000 0.521 281 W N 2.388 123.664 121.300 -0.041 0.000 2.266 281 W HA 0.612 5.276 4.660 0.008 0.000 0.317 281 W C 0.467 176.979 176.519 -0.013 0.000 1.310 281 W CA 0.096 57.422 57.345 -0.031 0.000 1.207 281 W CB 0.616 30.067 29.460 -0.015 0.000 1.199 281 W HN 0.076 nan 8.180 nan 0.000 0.544 282 T N 9.950 124.243 114.554 -0.435 0.000 2.738 282 T HA 0.142 4.496 4.350 0.007 0.000 0.293 282 T C -2.026 171.947 174.700 -1.212 0.000 0.913 282 T CA -0.741 61.008 62.100 -0.585 0.000 1.103 282 T CB 0.182 68.847 68.868 -0.338 0.000 0.880 282 T HN 0.228 nan 8.240 nan 0.000 0.526 283 P HA 0.309 nan 4.420 nan 0.000 0.274 283 P C 0.540 177.403 177.300 -0.728 0.000 1.231 283 P CA -0.346 62.024 63.100 -1.216 0.000 0.790 283 P CB 0.875 32.301 31.700 -0.457 0.000 0.951 284 G N 1.263 109.782 108.800 -0.470 0.000 2.531 284 G HA2 0.285 4.250 3.960 0.007 0.000 0.253 284 G HA3 0.285 4.250 3.960 0.007 0.000 0.253 284 G C 0.128 174.710 174.900 -0.529 0.000 1.439 284 G CA -0.433 44.516 45.100 -0.252 0.000 1.056 284 G HN 0.725 nan 8.290 nan 0.000 0.555 285 N N -0.984 117.512 118.700 -0.340 0.000 2.550 285 N HA 0.207 4.952 4.740 0.007 0.000 0.277 285 N C 0.119 175.587 175.510 -0.071 0.000 1.595 285 N CA 0.081 52.852 53.050 -0.466 0.000 0.888 285 N CB 0.197 38.430 38.487 -0.423 0.000 1.424 285 N HN 0.696 nan 8.380 nan 0.000 0.501 286 G N 0.080 108.953 108.800 0.121 0.000 2.531 286 G HA2 0.365 4.329 3.960 0.007 0.000 0.313 286 G HA3 0.365 4.329 3.960 0.007 0.000 0.313 286 G C 0.481 175.463 174.900 0.135 0.000 1.238 286 G CA -0.738 44.439 45.100 0.128 0.000 0.994 286 G HN 0.166 nan 8.290 nan 0.000 0.493 287 R N -1.161 119.310 120.500 -0.049 0.000 2.240 287 R HA 0.102 4.446 4.340 0.007 0.000 0.203 287 R C -0.117 175.738 176.300 -0.741 0.000 1.011 287 R CA 0.696 56.574 56.100 -0.370 0.000 1.007 287 R CB 0.064 29.987 30.300 -0.629 0.000 0.911 287 R HN 0.406 nan 8.270 nan 0.000 0.468 288 F N 0.503 120.397 119.950 -0.093 0.000 2.619 288 F HA 0.239 4.771 4.527 0.008 0.000 0.382 288 F C -0.748 174.978 175.800 -0.125 0.000 1.466 288 F CA -1.211 56.459 58.000 -0.551 0.000 1.137 288 F CB 0.548 39.123 39.000 -0.708 0.000 1.205 288 F HN -0.288 nan 8.300 nan 0.000 0.525 289 D N 1.559 122.114 120.400 0.259 0.000 2.317 289 D HA 0.192 4.837 4.640 0.007 0.000 0.252 289 D C 0.261 176.828 176.300 0.445 0.000 1.174 289 D CA 0.120 54.353 54.000 0.389 0.000 0.866 289 D CB 2.236 43.330 40.800 0.489 0.000 1.127 289 D HN -0.088 nan 8.370 nan 0.000 0.467 290 V N 3.711 123.844 119.914 0.365 0.000 2.529 290 V HA 0.004 4.129 4.120 0.007 0.000 0.292 290 V C 0.980 177.073 176.094 -0.001 0.000 1.028 290 V CA -0.318 62.075 62.300 0.155 0.000 1.074 290 V CB 0.329 32.196 31.823 0.074 0.000 0.958 290 V HN 0.350 nan 8.190 nan 0.000 0.481 291 L N 8.445 129.569 121.223 -0.164 0.000 2.439 291 L HA 0.305 4.650 4.340 0.007 0.000 0.269 291 L C -1.612 174.992 176.870 -0.444 0.000 1.179 291 L CA -1.246 53.349 54.840 -0.408 0.000 0.828 291 L CB 0.760 42.626 42.059 -0.322 0.000 1.106 291 L HN 0.501 nan 8.230 nan 0.000 0.467 292 P HA 0.197 nan 4.420 nan 0.000 0.277 292 P C -1.130 175.987 177.300 -0.305 0.000 1.271 292 P CA -0.607 62.206 63.100 -0.478 0.000 0.795 292 P CB 0.903 32.183 31.700 -0.700 0.000 1.101 293 L N 0.517 121.647 121.223 -0.154 0.000 2.322 293 L HA 0.371 4.715 4.340 0.007 0.000 0.279 293 L C -0.087 176.736 176.870 -0.078 0.000 1.036 293 L CA -0.585 54.220 54.840 -0.059 0.000 0.807 293 L CB 0.477 42.580 42.059 0.073 0.000 1.226 293 L HN 0.232 nan 8.230 nan 0.000 0.433 294 L N 4.822 125.994 121.223 -0.086 0.000 2.316 294 L HA 0.549 4.893 4.340 0.007 0.000 0.280 294 L C -0.789 175.981 176.870 -0.167 0.000 1.006 294 L CA -0.105 54.602 54.840 -0.222 0.000 0.836 294 L CB 0.972 42.849 42.059 -0.303 0.000 1.221 294 L HN 0.382 nan 8.230 nan 0.000 0.418 295 L N 4.054 125.198 121.223 -0.130 0.000 2.346 295 L HA 0.594 4.938 4.340 0.007 0.000 0.276 295 L C -0.430 176.376 176.870 -0.108 0.000 1.006 295 L CA -0.576 54.242 54.840 -0.036 0.000 0.817 295 L CB 2.143 44.243 42.059 0.070 0.000 1.272 295 L HN 0.548 nan 8.230 nan 0.000 0.421 296 Q N 2.489 122.257 119.800 -0.052 0.000 2.309 296 Q HA 0.692 5.036 4.340 0.007 0.000 0.270 296 Q C -1.157 174.788 176.000 -0.092 0.000 1.023 296 Q CA -0.489 55.276 55.803 -0.063 0.000 0.758 296 Q CB 2.111 30.911 28.738 0.105 0.000 1.247 296 Q HN 0.783 nan 8.270 nan 0.000 0.455 297 A N 4.782 127.501 122.820 -0.169 0.000 2.271 297 A HA 0.667 4.991 4.320 0.007 0.000 0.288 297 A C -2.415 174.913 177.584 -0.426 0.000 1.094 297 A CA -1.662 50.124 52.037 -0.417 0.000 0.828 297 A CB 0.145 19.006 19.000 -0.232 0.000 1.091 297 A HN 0.641 nan 8.150 nan 0.000 0.493 298 P HA 0.051 nan 4.420 nan 0.000 0.260 298 P C -0.694 176.501 177.300 -0.175 0.000 1.185 298 P CA 0.926 63.808 63.100 -0.363 0.000 0.763 298 P CB 0.088 31.567 31.700 -0.367 0.000 0.776 299 D N 0.394 120.734 120.400 -0.100 0.000 3.012 299 D HA -0.167 4.477 4.640 0.007 0.000 0.222 299 D C -0.161 176.116 176.300 -0.038 0.000 1.167 299 D CA 1.179 55.151 54.000 -0.046 0.000 0.854 299 D CB -0.763 40.016 40.800 -0.036 0.000 1.107 299 D HN 0.550 nan 8.370 nan 0.000 0.421 300 E N -0.315 119.853 120.200 -0.053 0.000 2.263 300 E HA 0.689 5.044 4.350 0.007 0.000 0.264 300 E C 0.133 176.712 176.600 -0.036 0.000 0.923 300 E CA -0.903 55.471 56.400 -0.044 0.000 0.802 300 E CB 1.540 31.204 29.700 -0.061 0.000 1.228 300 E HN 0.117 nan 8.360 nan 0.000 0.417 301 A N 2.343 125.141 122.820 -0.038 0.000 2.448 301 A HA 0.301 4.625 4.320 0.007 0.000 0.239 301 A C -2.067 175.393 177.584 -0.206 0.000 1.080 301 A CA -0.861 51.137 52.037 -0.065 0.000 0.779 301 A CB -0.580 18.407 19.000 -0.022 0.000 1.026 301 A HN 0.342 nan 8.150 nan 0.000 0.499 302 P HA 0.298 nan 4.420 nan 0.000 0.274 302 P C -0.693 176.307 177.300 -0.500 0.000 1.231 302 P CA -0.028 62.680 63.100 -0.653 0.000 0.790 302 P CB 0.724 31.549 31.700 -1.460 0.000 0.951 303 E N 0.463 120.452 120.200 -0.352 0.000 2.221 303 E HA 0.491 4.846 4.350 0.007 0.000 0.268 303 E C -0.880 175.411 176.600 -0.515 0.000 0.933 303 E CA -1.037 55.134 56.400 -0.382 0.000 0.809 303 E CB 1.530 31.048 29.700 -0.303 0.000 1.190 303 E HN 0.262 nan 8.360 nan 0.000 0.406 304 L N 2.569 123.386 121.223 -0.677 0.000 2.307 304 L HA 0.510 4.855 4.340 0.007 0.000 0.282 304 L C -1.665 174.650 176.870 -0.927 0.000 1.051 304 L CA -0.009 54.486 54.840 -0.574 0.000 0.804 304 L CB 0.359 42.209 42.059 -0.349 0.000 1.197 304 L HN 0.420 nan 8.230 nan 0.000 0.431 305 F N 4.172 123.894 119.950 -0.379 0.000 2.562 305 F HA 0.437 4.970 4.527 0.009 0.000 0.319 305 F C -0.380 175.174 175.800 -0.410 0.000 1.154 305 F CA -0.921 56.717 58.000 -0.604 0.000 0.931 305 F CB 1.853 40.149 39.000 -1.173 0.000 1.198 305 F HN 0.043 nan 8.300 nan 0.000 0.444 306 V N 4.787 124.613 119.914 -0.147 0.000 2.455 306 V HA 0.175 4.300 4.120 0.007 0.000 0.273 306 V C 0.335 176.521 176.094 0.153 0.000 1.045 306 V CA -0.602 61.692 62.300 -0.009 0.000 0.976 306 V CB 0.924 32.783 31.823 0.061 0.000 0.993 306 V HN 0.543 nan 8.190 nan 0.000 0.475 307 L N 7.986 129.315 121.223 0.176 0.000 2.462 307 L HA 0.219 4.564 4.340 0.007 0.000 0.272 307 L C -1.965 175.008 176.870 0.172 0.000 1.166 307 L CA -1.405 53.576 54.840 0.236 0.000 0.880 307 L CB 0.330 42.456 42.059 0.111 0.000 1.142 307 L HN 0.458 nan 8.230 nan 0.000 0.473 308 P HA 0.052 nan 4.420 nan 0.000 0.263 308 P C -2.056 175.294 177.300 0.082 0.000 1.195 308 P CA -1.018 62.155 63.100 0.122 0.000 0.762 308 P CB 0.245 32.006 31.700 0.102 0.000 0.799 309 P HA -0.193 nan 4.420 nan 0.000 0.219 309 P C 1.274 178.605 177.300 0.051 0.000 1.146 309 P CA 1.268 64.410 63.100 0.071 0.000 0.808 309 P CB -0.144 31.602 31.700 0.077 0.000 0.779 310 E N -0.367 119.859 120.200 0.043 0.000 2.418 310 E HA -0.104 4.251 4.350 0.007 0.000 0.197 310 E C 1.412 178.025 176.600 0.021 0.000 1.026 310 E CA 0.823 57.240 56.400 0.029 0.000 0.862 310 E CB -0.853 28.861 29.700 0.024 0.000 0.799 310 E HN 0.202 nan 8.360 nan 0.000 0.518 311 L N 0.965 122.201 121.223 0.021 0.000 2.341 311 L HA 0.040 4.385 4.340 0.007 0.000 0.214 311 L C 0.896 177.775 176.870 0.015 0.000 1.115 311 L CA 0.615 55.461 54.840 0.009 0.000 0.820 311 L CB 0.189 42.244 42.059 -0.007 0.000 0.944 311 L HN -0.088 nan 8.230 nan 0.000 0.452 312 V N 1.688 121.615 119.914 0.022 0.000 2.304 312 V HA 0.166 4.290 4.120 0.007 0.000 0.262 312 V C 0.015 176.134 176.094 0.041 0.000 1.061 312 V CA -0.807 61.506 62.300 0.021 0.000 0.872 312 V CB 0.826 32.653 31.823 0.006 0.000 1.077 312 V HN 0.013 nan 8.190 nan 0.000 0.480 313 L N 5.710 126.962 121.223 0.048 0.000 2.410 313 L HA 0.366 4.710 4.340 0.007 0.000 0.273 313 L C 0.219 177.122 176.870 0.056 0.000 1.144 313 L CA 0.879 55.742 54.840 0.038 0.000 0.863 313 L CB 0.267 42.342 42.059 0.027 0.000 1.140 313 L HN 0.642 nan 8.230 nan 0.000 0.463 314 E N 3.249 123.463 120.200 0.022 0.000 2.299 314 E HA 0.586 4.940 4.350 0.007 0.000 0.265 314 E C -1.421 175.121 176.600 -0.096 0.000 0.911 314 E CA -1.031 55.380 56.400 0.019 0.000 0.789 314 E CB 2.436 32.183 29.700 0.077 0.000 1.246 314 E HN 0.378 nan 8.360 nan 0.000 0.427 315 V N 3.178 122.997 119.914 -0.158 0.000 2.378 315 V HA 0.298 4.423 4.120 0.007 0.000 0.288 315 V C -2.385 173.644 176.094 -0.109 0.000 1.016 315 V CA -2.072 60.076 62.300 -0.253 0.000 0.840 315 V CB 1.312 32.730 31.823 -0.675 0.000 0.994 315 V HN 0.535 nan 8.190 nan 0.000 0.431 316 P HA 0.242 nan 4.420 nan 0.000 0.271 316 P C -0.671 176.634 177.300 0.009 0.000 1.216 316 P CA -0.037 63.038 63.100 -0.043 0.000 0.771 316 P CB 0.548 32.231 31.700 -0.028 0.000 0.864 317 L N 3.624 124.888 121.223 0.068 0.000 2.275 317 L HA 0.432 4.776 4.340 0.007 0.000 0.288 317 L C 1.045 178.060 176.870 0.243 0.000 1.046 317 L CA -0.209 54.730 54.840 0.166 0.000 0.805 317 L CB 0.555 42.773 42.059 0.265 0.000 1.193 317 L HN 0.489 nan 8.230 nan 0.000 0.426 318 E N 1.812 122.115 120.200 0.170 0.000 2.433 318 E HA 0.459 4.814 4.350 0.007 0.000 0.273 318 E C -1.292 175.310 176.600 0.003 0.000 0.950 318 E CA -0.968 55.542 56.400 0.183 0.000 0.796 318 E CB 2.381 32.174 29.700 0.156 0.000 1.330 318 E HN 0.444 nan 8.360 nan 0.000 0.455 319 H N 0.866 119.793 119.070 -0.238 0.000 2.529 319 H HA 0.244 4.804 4.556 0.008 0.000 0.348 319 H C -1.894 173.148 175.328 -0.477 0.000 1.152 319 H CA -2.388 53.372 56.048 -0.480 0.000 1.202 319 H CB 2.066 31.428 29.762 -0.668 0.000 1.562 319 H HN 0.371 nan 8.280 nan 0.000 0.515 320 P HA -0.101 nan 4.420 nan 0.000 0.218 320 P C 0.943 178.052 177.300 -0.318 0.000 1.149 320 P CA 1.663 64.225 63.100 -0.897 0.000 0.817 320 P CB 0.387 31.531 31.700 -0.927 0.000 0.785 321 T N -4.901 109.627 114.554 -0.042 0.000 2.954 321 T HA 0.219 4.574 4.350 0.007 0.000 0.252 321 T C 0.746 175.405 174.700 -0.068 0.000 0.983 321 T CA -0.211 61.881 62.100 -0.013 0.000 0.941 321 T CB -0.543 68.324 68.868 -0.003 0.000 1.141 321 T HN -0.076 nan 8.240 nan 0.000 0.500 322 L N 2.533 123.664 121.223 -0.153 0.000 2.312 322 L HA 0.408 4.753 4.340 0.007 0.000 0.287 322 L C 1.266 177.751 176.870 -0.642 0.000 1.091 322 L CA -0.256 54.182 54.840 -0.669 0.000 0.846 322 L CB 0.745 42.013 42.059 -1.319 0.000 1.219 322 L HN 0.221 nan 8.230 nan 0.000 0.439 323 E N 3.612 123.565 120.200 -0.412 0.000 2.208 323 E HA -0.142 4.213 4.350 0.007 0.000 0.193 323 E C 1.463 178.015 176.600 -0.079 0.000 0.988 323 E CA 0.982 57.289 56.400 -0.156 0.000 0.828 323 E CB 0.126 29.813 29.700 -0.023 0.000 0.763 323 E HN 0.788 nan 8.360 nan 0.000 0.478 324 W N -0.364 120.988 121.300 0.086 0.000 2.699 324 W HA -0.018 4.647 4.660 0.008 0.000 0.249 324 W C 1.360 177.936 176.519 0.095 0.000 1.280 324 W CA -0.239 57.145 57.345 0.066 0.000 1.345 324 W CB -0.725 28.751 29.460 0.027 0.000 1.128 324 W HN -0.035 nan 8.180 nan 0.000 0.642 325 F N 3.005 122.795 119.950 -0.266 0.000 2.146 325 F HA -0.023 4.509 4.527 0.007 0.000 0.298 325 F C 2.651 178.496 175.800 0.075 0.000 1.096 325 F CA 2.496 60.438 58.000 -0.096 0.000 1.275 325 F CB -0.673 38.106 39.000 -0.368 0.000 1.008 325 F HN -0.096 nan 8.300 nan 0.000 0.480 326 A N 0.258 123.248 122.820 0.284 0.000 1.978 326 A HA -0.118 4.206 4.320 0.007 0.000 0.220 326 A C 2.333 179.999 177.584 0.135 0.000 1.170 326 A CA 1.620 53.779 52.037 0.203 0.000 0.636 326 A CB -1.504 17.580 19.000 0.139 0.000 0.810 326 A HN 0.447 nan 8.150 nan 0.000 0.448 327 A N -1.000 121.906 122.820 0.144 0.000 2.125 327 A HA 0.078 4.403 4.320 0.007 0.000 0.219 327 A C 1.694 179.328 177.584 0.083 0.000 1.156 327 A CA 1.219 53.326 52.037 0.116 0.000 0.671 327 A CB -0.355 18.730 19.000 0.143 0.000 0.794 327 A HN 0.368 nan 8.150 nan 0.000 0.459 328 L N -0.936 120.318 121.223 0.053 0.000 2.465 328 L HA 0.108 4.453 4.340 0.007 0.000 0.224 328 L C 1.856 178.753 176.870 0.044 0.000 1.145 328 L CA 1.083 55.926 54.840 0.004 0.000 0.834 328 L CB -1.547 40.424 42.059 -0.147 0.000 0.944 328 L HN 0.635 nan 8.230 nan 0.000 0.451 329 G N 0.047 108.877 108.800 0.051 0.000 2.249 329 G HA2 -0.294 3.670 3.960 0.007 0.000 0.273 329 G HA3 -0.294 3.670 3.960 0.007 0.000 0.273 329 G C 0.367 175.267 174.900 -0.001 0.000 1.036 329 G CA 0.327 45.457 45.100 0.051 0.000 0.824 329 G HN 0.334 nan 8.290 nan 0.000 0.504 330 L N -0.339 120.868 121.223 -0.027 0.000 2.418 330 L HA 0.752 5.097 4.340 0.007 0.000 0.265 330 L C 1.130 177.803 176.870 -0.328 0.000 1.143 330 L CA -0.611 54.130 54.840 -0.164 0.000 0.809 330 L CB 0.850 42.931 42.059 0.037 0.000 1.124 330 L HN 0.564 nan 8.230 nan 0.000 0.456 331 R N 1.380 121.463 120.500 -0.695 0.000 2.752 331 R HA 0.516 4.861 4.340 0.007 0.000 0.271 331 R C -2.045 174.206 176.300 -0.081 0.000 1.026 331 R CA -0.983 54.901 56.100 -0.360 0.000 0.901 331 R CB 1.959 32.014 30.300 -0.409 0.000 1.243 331 R HN 0.646 nan 8.270 nan 0.000 0.463 332 W N 1.448 122.703 121.300 -0.076 0.000 3.075 332 W HA 0.380 5.045 4.660 0.007 0.000 0.334 332 W C -1.194 175.387 176.519 0.104 0.000 1.243 332 W CA -0.998 56.375 57.345 0.046 0.000 1.170 332 W CB 2.124 31.525 29.460 -0.099 0.000 1.452 332 W HN 0.680 nan 8.180 nan 0.000 0.572 333 Y N 0.761 120.999 120.300 -0.103 0.000 2.316 333 Y HA 0.577 5.131 4.550 0.007 0.000 0.324 333 Y C 0.835 176.963 175.900 0.380 0.000 1.267 333 Y CA -0.086 58.031 58.100 0.027 0.000 1.311 333 Y CB 0.231 38.572 38.460 -0.199 0.000 1.267 333 Y HN 0.365 nan 8.280 nan 0.000 0.516 334 A N 1.995 125.069 122.820 0.424 0.000 1.929 334 A HA 0.007 4.332 4.320 0.007 0.000 0.216 334 A C 0.532 178.478 177.584 0.604 0.000 1.176 334 A CA 0.772 53.097 52.037 0.480 0.000 0.628 334 A CB -0.382 18.751 19.000 0.221 0.000 0.816 334 A HN 0.678 nan 8.150 nan 0.000 0.444 335 L N 1.580 123.113 121.223 0.517 0.000 2.276 335 L HA 0.455 4.800 4.340 0.007 0.000 0.286 335 L C -2.658 174.360 176.870 0.247 0.000 1.024 335 L CA -2.349 52.677 54.840 0.310 0.000 0.826 335 L CB 1.751 43.925 42.059 0.191 0.000 1.211 335 L HN -0.047 nan 8.230 nan 0.000 0.422 336 P HA 0.383 nan 4.420 nan 0.000 0.292 336 P C -1.448 175.759 177.300 -0.156 0.000 1.326 336 P CA -0.320 62.648 63.100 -0.220 0.000 0.787 336 P CB 1.393 32.622 31.700 -0.786 0.000 0.903 337 A N 4.243 126.974 122.820 -0.148 0.000 2.569 337 A HA 0.426 4.750 4.320 0.007 0.000 0.282 337 A C -0.467 176.885 177.584 -0.386 0.000 1.165 337 A CA -0.620 51.262 52.037 -0.258 0.000 0.747 337 A CB 0.829 19.710 19.000 -0.197 0.000 1.215 337 A HN 0.284 nan 8.150 nan 0.000 0.431 338 V N 2.761 122.253 119.914 -0.704 0.000 2.555 338 V HA 0.317 4.441 4.120 0.007 0.000 0.286 338 V C 1.245 176.932 176.094 -0.679 0.000 1.044 338 V CA 1.067 62.916 62.300 -0.751 0.000 1.026 338 V CB 1.251 32.403 31.823 -1.118 0.000 0.981 338 V HN 1.123 nan 8.190 nan 0.000 0.480 339 S N 1.696 117.187 115.700 -0.347 0.000 2.733 339 S HA 0.048 4.523 4.470 0.007 0.000 0.247 339 S C 0.787 175.322 174.600 -0.108 0.000 1.043 339 S CA 0.116 58.194 58.200 -0.203 0.000 1.066 339 S CB -0.380 62.741 63.200 -0.131 0.000 1.045 339 S HN 0.911 nan 8.310 nan 0.000 0.586 340 N N 0.295 118.914 118.700 -0.135 0.000 2.184 340 N HA 0.309 5.054 4.740 0.007 0.000 0.206 340 N C 0.139 175.556 175.510 -0.155 0.000 1.151 340 N CA -0.491 52.476 53.050 -0.139 0.000 0.878 340 N CB 0.090 38.465 38.487 -0.188 0.000 1.014 340 N HN 0.252 nan 8.380 nan 0.000 0.512 341 M N 1.423 120.992 119.600 -0.052 0.000 2.314 341 M HA 0.274 4.758 4.480 0.007 0.000 0.342 341 M C -0.570 175.829 176.300 0.166 0.000 1.171 341 M CA -0.833 54.506 55.300 0.065 0.000 1.098 341 M CB 2.372 35.109 32.600 0.229 0.000 1.559 341 M HN 0.145 nan 8.290 nan 0.000 0.459 342 L N 3.532 124.846 121.223 0.152 0.000 2.276 342 L HA 0.412 4.757 4.340 0.007 0.000 0.286 342 L C -1.107 175.901 176.870 0.230 0.000 1.061 342 L CA -0.738 54.197 54.840 0.157 0.000 0.807 342 L CB 0.785 42.885 42.059 0.069 0.000 1.177 342 L HN 0.574 nan 8.230 nan 0.000 0.429 343 L N 5.671 127.039 121.223 0.241 0.000 2.257 343 L HA 0.415 4.759 4.340 0.007 0.000 0.290 343 L C -0.380 176.550 176.870 0.099 0.000 1.044 343 L CA 0.310 55.211 54.840 0.102 0.000 0.810 343 L CB 0.975 43.095 42.059 0.102 0.000 1.193 343 L HN 0.629 nan 8.230 nan 0.000 0.425 344 E N 6.645 126.823 120.200 -0.036 0.000 2.151 344 E HA 0.420 4.775 4.350 0.007 0.000 0.275 344 E C -1.579 174.959 176.600 -0.104 0.000 0.936 344 E CA -0.462 55.914 56.400 -0.040 0.000 0.777 344 E CB 1.191 30.864 29.700 -0.044 0.000 1.108 344 E HN 0.715 nan 8.360 nan 0.000 0.401 345 I N 2.588 123.092 120.570 -0.110 0.000 2.534 345 I HA 0.255 4.430 4.170 0.007 0.000 0.286 345 I C 0.672 176.606 176.117 -0.305 0.000 1.094 345 I CA -0.681 60.433 61.300 -0.311 0.000 1.055 345 I CB 2.016 39.767 38.000 -0.416 0.000 1.225 345 I HN 0.787 nan 8.210 nan 0.000 0.435 346 G N 4.184 112.860 108.800 -0.207 0.000 2.341 346 G HA2 -0.127 3.838 3.960 0.007 0.000 0.292 346 G HA3 -0.127 3.838 3.960 0.007 0.000 0.292 346 G C 1.068 176.060 174.900 0.152 0.000 1.021 346 G CA 0.809 45.973 45.100 0.106 0.000 0.905 346 G HN 1.597 nan 8.290 nan 0.000 0.508 347 G N -1.947 106.884 108.800 0.051 0.000 2.212 347 G HA2 -0.284 3.680 3.960 0.007 0.000 0.266 347 G HA3 -0.284 3.680 3.960 0.007 0.000 0.266 347 G C 0.580 175.456 174.900 -0.040 0.000 0.978 347 G CA 0.686 45.806 45.100 0.033 0.000 0.632 347 G HN 1.349 nan 8.290 nan 0.000 0.537 348 L N 0.510 121.660 121.223 -0.122 0.000 2.397 348 L HA 0.511 4.856 4.340 0.007 0.000 0.271 348 L C 0.415 177.072 176.870 -0.355 0.000 1.148 348 L CA -0.141 54.509 54.840 -0.316 0.000 0.825 348 L CB 0.901 42.667 42.059 -0.488 0.000 1.117 348 L HN 0.176 nan 8.230 nan 0.000 0.456 349 E N 2.965 122.890 120.200 -0.460 0.000 2.182 349 E HA 0.312 4.667 4.350 0.007 0.000 0.258 349 E C -1.431 174.907 176.600 -0.436 0.000 0.879 349 E CA -0.351 55.860 56.400 -0.315 0.000 0.754 349 E CB 1.280 30.886 29.700 -0.156 0.000 1.162 349 E HN 0.281 nan 8.360 nan 0.000 0.419 350 F N 2.112 122.048 119.950 -0.024 0.000 2.334 350 F HA 0.077 4.609 4.527 0.009 0.000 0.365 350 F C 1.636 177.474 175.800 0.064 0.000 1.124 350 F CA -0.363 57.647 58.000 0.017 0.000 1.166 350 F CB 0.981 39.975 39.000 -0.009 0.000 1.355 350 F HN 0.412 nan 8.300 nan 0.000 0.532 351 S N 1.576 117.384 115.700 0.180 0.000 2.489 351 S HA 0.280 4.755 4.470 0.007 0.000 0.228 351 S C 0.789 175.499 174.600 0.184 0.000 0.995 351 S CA 0.233 58.518 58.200 0.141 0.000 0.934 351 S CB 0.129 63.389 63.200 0.099 0.000 0.771 351 S HN 0.485 nan 8.310 nan 0.000 0.522 352 A N 0.624 123.607 122.820 0.271 0.000 2.363 352 A HA 0.842 5.166 4.320 0.007 0.000 0.296 352 A C -0.172 177.649 177.584 0.395 0.000 1.237 352 A CA -0.236 51.982 52.037 0.302 0.000 0.773 352 A CB 0.938 20.098 19.000 0.265 0.000 1.153 352 A HN 0.969 nan 8.150 nan 0.000 0.473 353 A N 4.280 127.276 122.820 0.293 0.000 3.422 353 A HA 0.623 4.948 4.320 0.007 0.000 0.271 353 A C -3.040 174.678 177.584 0.223 0.000 1.104 353 A CA -0.919 51.255 52.037 0.228 0.000 0.899 353 A CB 0.408 19.550 19.000 0.237 0.000 1.309 353 A HN 0.511 nan 8.150 nan 0.000 0.580 354 P HA 0.482 nan 4.420 nan 0.000 0.271 354 P C -0.767 176.522 177.300 -0.017 0.000 1.216 354 P CA 0.310 63.364 63.100 -0.077 0.000 0.776 354 P CB 0.451 32.063 31.700 -0.146 0.000 0.881 355 F N -0.489 119.383 119.950 -0.131 0.000 2.613 355 F HA 0.792 5.323 4.527 0.006 0.000 0.314 355 F C -0.681 175.032 175.800 -0.145 0.000 1.075 355 F CA -1.163 56.775 58.000 -0.103 0.000 0.945 355 F CB 1.635 40.471 39.000 -0.273 0.000 1.310 355 F HN 0.422 nan 8.300 nan 0.000 0.467 356 S N 0.102 115.885 115.700 0.137 0.000 2.570 356 S HA 0.941 5.416 4.470 0.007 0.000 0.270 356 S C -0.832 173.721 174.600 -0.078 0.000 1.149 356 S CA -0.169 58.042 58.200 0.018 0.000 0.837 356 S CB 1.447 64.734 63.200 0.145 0.000 1.124 356 S HN 1.553 nan 8.310 nan 0.000 0.465 357 G N -0.107 108.602 108.800 -0.152 0.000 3.310 357 G HA2 0.739 4.703 3.960 0.007 0.000 0.174 357 G HA3 0.739 4.703 3.960 0.007 0.000 0.174 357 G C -1.592 173.270 174.900 -0.064 0.000 1.097 357 G CA -0.300 44.625 45.100 -0.291 0.000 0.795 357 G HN 1.165 nan 8.290 nan 0.000 0.670 358 W N -1.386 119.927 121.300 0.021 0.000 3.031 358 W HA 0.815 5.478 4.660 0.005 0.000 0.337 358 W C -1.578 174.946 176.519 0.008 0.000 1.187 358 W CA -2.267 55.106 57.345 0.047 0.000 1.166 358 W CB 0.377 29.908 29.460 0.118 0.000 1.437 358 W HN 0.410 nan 8.180 nan 0.000 0.551 359 Y N 2.621 123.116 120.300 0.324 0.000 2.480 359 Y HA 0.198 4.753 4.550 0.008 0.000 0.338 359 Y C 0.951 176.927 175.900 0.127 0.000 1.220 359 Y CA -0.269 57.907 58.100 0.126 0.000 1.430 359 Y CB 0.925 39.361 38.460 -0.039 0.000 1.311 359 Y HN 0.452 nan 8.280 nan 0.000 0.575 360 M N 2.209 121.967 119.600 0.264 0.000 2.264 360 M HA 0.184 4.669 4.480 0.007 0.000 0.352 360 M C 1.066 177.376 176.300 0.017 0.000 1.173 360 M CA -0.184 55.200 55.300 0.140 0.000 1.075 360 M CB 1.091 33.748 32.600 0.095 0.000 1.621 360 M HN 0.823 nan 8.290 nan 0.000 0.457 361 S N 1.046 116.708 115.700 -0.064 0.000 2.399 361 S HA -0.151 4.324 4.470 0.007 0.000 0.231 361 S C 1.536 175.999 174.600 -0.228 0.000 1.022 361 S CA 1.762 59.838 58.200 -0.207 0.000 0.983 361 S CB -1.161 61.954 63.200 -0.142 0.000 0.803 361 S HN 0.929 nan 8.310 nan 0.000 0.480 362 T N 0.120 114.573 114.554 -0.168 0.000 2.962 362 T HA -0.022 4.332 4.350 0.007 0.000 0.270 362 T C 1.543 176.095 174.700 -0.246 0.000 1.088 362 T CA 1.196 63.148 62.100 -0.247 0.000 1.127 362 T CB -0.592 68.084 68.868 -0.320 0.000 0.883 362 T HN 0.590 nan 8.240 nan 0.000 0.493 363 E N 0.881 120.961 120.200 -0.200 0.000 2.077 363 E HA -0.041 4.314 4.350 0.007 0.000 0.193 363 E C 2.066 178.432 176.600 -0.389 0.000 0.989 363 E CA 1.408 57.699 56.400 -0.182 0.000 0.800 363 E CB -0.271 29.463 29.700 0.056 0.000 0.746 363 E HN 0.610 nan 8.360 nan 0.000 0.452 364 I N 0.058 120.257 120.570 -0.618 0.000 2.364 364 I HA -0.044 4.131 4.170 0.007 0.000 0.241 364 I C 2.583 178.340 176.117 -0.600 0.000 1.082 364 I CA 0.933 61.675 61.300 -0.930 0.000 1.401 364 I CB -0.520 36.804 38.000 -1.127 0.000 1.126 364 I HN 0.100 nan 8.210 nan 0.000 0.429 365 G N 0.241 108.795 108.800 -0.411 0.000 2.422 365 G HA2 -0.140 3.825 3.960 0.007 0.000 0.218 365 G HA3 -0.140 3.825 3.960 0.007 0.000 0.218 365 G C 1.609 176.394 174.900 -0.192 0.000 1.140 365 G CA 1.340 46.293 45.100 -0.245 0.000 0.775 365 G HN 0.292 nan 8.290 nan 0.000 0.545 366 T N 0.011 114.430 114.554 -0.224 0.000 2.980 366 T HA 0.100 4.454 4.350 0.007 0.000 0.239 366 T C 2.518 177.116 174.700 -0.171 0.000 1.011 366 T CA 0.243 62.235 62.100 -0.181 0.000 1.171 366 T CB 0.088 68.832 68.868 -0.206 0.000 0.873 366 T HN 0.019 nan 8.240 nan 0.000 0.431 367 R N 1.849 122.228 120.500 -0.202 0.000 2.052 367 R HA 0.077 4.421 4.340 0.007 0.000 0.226 367 R C 2.035 178.233 176.300 -0.169 0.000 1.145 367 R CA 1.196 57.192 56.100 -0.173 0.000 0.952 367 R CB -1.057 29.142 30.300 -0.169 0.000 0.847 367 R HN 0.348 nan 8.270 nan 0.000 0.431 368 D N 0.988 121.238 120.400 -0.250 0.000 2.123 368 D HA -0.100 4.544 4.640 0.007 0.000 0.196 368 D C 2.061 178.312 176.300 -0.082 0.000 0.992 368 D CA 1.046 54.905 54.000 -0.235 0.000 0.833 368 D CB -0.004 40.326 40.800 -0.784 0.000 0.954 368 D HN 0.161 nan 8.370 nan 0.000 0.455 369 L N -0.507 120.614 121.223 -0.170 0.000 2.354 369 L HA 0.041 4.385 4.340 0.007 0.000 0.212 369 L C 1.896 178.804 176.870 0.064 0.000 1.091 369 L CA 0.379 55.211 54.840 -0.013 0.000 0.828 369 L CB 0.367 42.385 42.059 -0.069 0.000 0.973 369 L HN 0.074 nan 8.230 nan 0.000 0.461 370 C N -1.759 117.538 119.300 -0.004 0.000 3.019 370 C HA 0.172 4.636 4.460 0.007 0.000 0.295 370 C C 0.691 175.682 174.990 0.002 0.000 1.256 370 C CA -0.932 58.094 59.018 0.014 0.000 1.706 370 C CB -0.188 27.545 27.740 -0.011 0.000 2.153 370 C HN 0.295 nan 8.230 nan 0.000 0.618 371 D N 2.606 122.979 120.400 -0.044 0.000 2.525 371 D HA 0.045 4.690 4.640 0.007 0.000 0.235 371 D C -1.502 174.805 176.300 0.011 0.000 1.137 371 D CA -0.842 53.122 54.000 -0.059 0.000 0.868 371 D CB 0.517 41.129 40.800 -0.314 0.000 1.180 371 D HN 0.150 nan 8.370 nan 0.000 0.465 372 P HA -0.119 nan 4.420 nan 0.000 0.220 372 P C 0.650 178.056 177.300 0.176 0.000 1.148 372 P CA 1.161 64.359 63.100 0.163 0.000 0.803 372 P CB 0.057 31.862 31.700 0.174 0.000 0.782 373 H N -3.164 115.920 119.070 0.024 0.000 2.520 373 H HA 0.363 4.924 4.556 0.008 0.000 0.284 373 H C 0.934 176.273 175.328 0.018 0.000 1.037 373 H CA -0.148 55.910 56.048 0.018 0.000 1.168 373 H CB 0.107 29.881 29.762 0.020 0.000 1.497 373 H HN -0.034 nan 8.280 nan 0.000 0.547 374 R N -0.131 120.275 120.500 -0.158 0.000 2.769 374 R HA 0.193 4.537 4.340 0.007 0.000 0.117 374 R C 1.135 177.395 176.300 -0.067 0.000 1.152 374 R CA -0.657 55.375 56.100 -0.113 0.000 0.887 374 R CB -0.834 29.418 30.300 -0.079 0.000 1.099 374 R HN 0.084 nan 8.270 nan 0.000 0.398 375 Y N 1.624 121.953 120.300 0.049 0.000 2.352 375 Y HA -0.038 4.516 4.550 0.008 0.000 0.292 375 Y C 0.859 176.796 175.900 0.061 0.000 1.136 375 Y CA 1.467 59.614 58.100 0.079 0.000 1.227 375 Y CB -0.148 38.405 38.460 0.155 0.000 0.991 375 Y HN 0.561 nan 8.280 nan 0.000 0.545 376 N N 0.687 119.487 118.700 0.167 0.000 2.740 376 N HA -0.222 4.523 4.740 0.007 0.000 0.248 376 N C 0.489 176.085 175.510 0.143 0.000 1.062 376 N CA 0.376 53.500 53.050 0.122 0.000 0.704 376 N CB -1.119 37.422 38.487 0.090 0.000 0.968 376 N HN 0.604 nan 8.380 nan 0.000 0.547 377 I N -3.261 117.406 120.570 0.161 0.000 3.684 377 I HA 0.011 4.185 4.170 0.007 0.000 0.304 377 I C 1.790 177.999 176.117 0.154 0.000 1.278 377 I CA -0.318 61.072 61.300 0.150 0.000 1.272 377 I CB -0.036 38.054 38.000 0.151 0.000 1.029 377 I HN 0.071 nan 8.210 nan 0.000 0.458 378 L N 1.590 122.917 121.223 0.174 0.000 2.012 378 L HA -0.196 4.149 4.340 0.007 0.000 0.210 378 L C 2.566 179.644 176.870 0.346 0.000 1.073 378 L CA 1.941 56.918 54.840 0.230 0.000 0.748 378 L CB -0.958 41.208 42.059 0.178 0.000 0.891 378 L HN 0.421 nan 8.230 nan 0.000 0.431 379 E N -0.860 119.546 120.200 0.343 0.000 2.085 379 E HA -0.241 4.114 4.350 0.007 0.000 0.194 379 E C 1.734 178.363 176.600 0.049 0.000 0.994 379 E CA 1.395 57.911 56.400 0.195 0.000 0.801 379 E CB 0.061 29.818 29.700 0.095 0.000 0.743 379 E HN 0.522 nan 8.360 nan 0.000 0.453 380 D N -0.126 120.304 120.400 0.051 0.000 2.123 380 D HA -0.145 4.500 4.640 0.007 0.000 0.196 380 D C 2.034 178.314 176.300 -0.033 0.000 0.992 380 D CA 0.851 54.844 54.000 -0.012 0.000 0.833 380 D CB -0.236 40.566 40.800 0.003 0.000 0.954 380 D HN 0.097 nan 8.370 nan 0.000 0.455 381 V N 1.327 121.277 119.914 0.060 0.000 2.379 381 V HA -0.172 3.952 4.120 0.007 0.000 0.245 381 V C 2.509 178.663 176.094 0.100 0.000 1.044 381 V CA 1.603 63.974 62.300 0.118 0.000 1.036 381 V CB -0.664 31.316 31.823 0.261 0.000 0.664 381 V HN 0.172 nan 8.190 nan 0.000 0.453 382 A N -0.227 122.679 122.820 0.142 0.000 1.902 382 A HA -0.157 4.167 4.320 0.007 0.000 0.217 382 A C 2.397 179.949 177.584 -0.053 0.000 1.181 382 A CA 1.980 54.094 52.037 0.127 0.000 0.623 382 A CB -0.663 18.511 19.000 0.289 0.000 0.818 382 A HN 0.323 nan 8.150 nan 0.000 0.443 383 V N -0.703 119.131 119.914 -0.133 0.000 2.287 383 V HA -0.351 3.774 4.120 0.007 0.000 0.248 383 V C 2.654 178.583 176.094 -0.275 0.000 1.053 383 V CA 2.172 64.353 62.300 -0.199 0.000 1.027 383 V CB -1.063 30.646 31.823 -0.189 0.000 0.646 383 V HN 0.721 nan 8.190 nan 0.000 0.447 384 C N -0.585 118.469 119.300 -0.409 0.000 2.422 384 C HA -0.150 4.314 4.460 0.007 0.000 0.279 384 C C 2.649 177.203 174.990 -0.726 0.000 1.305 384 C CA 1.042 59.553 59.018 -0.845 0.000 1.757 384 C CB -1.010 25.821 27.740 -1.515 0.000 1.962 384 C HN 0.532 nan 8.230 nan 0.000 0.499 385 M N -0.236 119.199 119.600 -0.274 0.000 2.618 385 M HA 0.024 4.509 4.480 0.007 0.000 0.240 385 M C 0.508 176.804 176.300 -0.007 0.000 1.123 385 M CA 0.911 56.235 55.300 0.040 0.000 1.060 385 M CB -0.363 32.351 32.600 0.189 0.000 1.535 385 M HN 0.264 nan 8.290 nan 0.000 0.507 386 D N 1.042 121.384 120.400 -0.097 0.000 2.800 386 D HA -0.140 4.504 4.640 0.007 0.000 0.232 386 D C -0.815 175.459 176.300 -0.043 0.000 1.137 386 D CA 0.382 54.333 54.000 -0.081 0.000 0.718 386 D CB -0.835 39.930 40.800 -0.059 0.000 1.084 386 D HN 0.286 nan 8.370 nan 0.000 0.432 387 L N -0.109 121.092 121.223 -0.035 0.000 2.421 387 L HA 0.340 4.684 4.340 0.007 0.000 0.263 387 L C 0.920 177.740 176.870 -0.084 0.000 1.122 387 L CA -0.682 54.161 54.840 0.004 0.000 0.804 387 L CB 0.626 42.752 42.059 0.111 0.000 1.150 387 L HN 0.026 nan 8.230 nan 0.000 0.457 388 D N 0.565 120.937 120.400 -0.047 0.000 2.383 388 D HA 0.008 4.653 4.640 0.007 0.000 0.245 388 D C 1.048 177.169 176.300 -0.298 0.000 1.263 388 D CA -0.116 53.816 54.000 -0.113 0.000 0.936 388 D CB 0.780 41.567 40.800 -0.021 0.000 1.053 388 D HN 0.589 nan 8.370 nan 0.000 0.507 389 T N 0.663 114.853 114.554 -0.607 0.000 3.148 389 T HA 0.070 4.424 4.350 0.007 0.000 0.253 389 T C 1.492 175.795 174.700 -0.662 0.000 1.134 389 T CA 0.109 61.386 62.100 -1.371 0.000 1.051 389 T CB 0.044 68.038 68.868 -1.456 0.000 0.959 389 T HN 0.246 nan 8.240 nan 0.000 0.525 390 R N 0.448 120.778 120.500 -0.283 0.000 2.275 390 R HA 0.177 4.522 4.340 0.007 0.000 0.199 390 R C 0.629 176.947 176.300 0.030 0.000 0.989 390 R CA 0.454 56.494 56.100 -0.099 0.000 1.016 390 R CB 0.245 30.497 30.300 -0.080 0.000 0.918 390 R HN 0.347 nan 8.270 nan 0.000 0.473 391 T N -1.007 113.611 114.554 0.106 0.000 2.916 391 T HA 0.111 4.465 4.350 0.007 0.000 0.298 391 T C 1.125 176.011 174.700 0.310 0.000 1.031 391 T CA -0.600 61.603 62.100 0.171 0.000 0.993 391 T CB 1.821 70.751 68.868 0.102 0.000 1.045 391 T HN 0.191 nan 8.240 nan 0.000 0.454 392 T N 0.969 115.654 114.554 0.218 0.000 2.821 392 T HA -0.095 4.259 4.350 0.007 0.000 0.267 392 T C 2.065 176.823 174.700 0.097 0.000 1.046 392 T CA 1.663 63.849 62.100 0.143 0.000 1.139 392 T CB -0.644 68.261 68.868 0.062 0.000 0.871 392 T HN 0.678 nan 8.240 nan 0.000 0.454 393 S N 2.014 117.771 115.700 0.095 0.000 2.555 393 S HA -0.013 4.461 4.470 0.007 0.000 0.230 393 S C 2.117 176.767 174.600 0.083 0.000 0.978 393 S CA 0.670 58.909 58.200 0.066 0.000 0.934 393 S CB -0.797 62.433 63.200 0.050 0.000 0.766 393 S HN 0.744 nan 8.310 nan 0.000 0.533 394 S N 1.991 117.777 115.700 0.142 0.000 2.515 394 S HA 0.125 4.599 4.470 0.007 0.000 0.231 394 S C 1.068 175.754 174.600 0.143 0.000 0.987 394 S CA 0.465 58.758 58.200 0.156 0.000 0.936 394 S CB -1.045 62.282 63.200 0.213 0.000 0.766 394 S HN 0.681 nan 8.310 nan 0.000 0.528 395 L N 0.356 121.632 121.223 0.088 0.000 3.843 395 L HA -0.182 4.163 4.340 0.007 0.000 0.411 395 L C 1.680 178.569 176.870 0.030 0.000 1.205 395 L CA 0.761 55.599 54.840 -0.004 0.000 0.945 395 L CB -2.702 39.361 42.059 0.006 0.000 1.929 395 L HN 0.746 nan 8.230 nan 0.000 0.934 396 W N 0.347 121.660 121.300 0.020 0.000 2.342 396 W HA -0.176 4.489 4.660 0.007 0.000 0.297 396 W C 1.733 178.270 176.519 0.030 0.000 1.213 396 W CA 1.440 58.800 57.345 0.025 0.000 1.251 396 W CB -0.743 28.728 29.460 0.018 0.000 1.136 396 W HN 0.290 nan 8.180 nan 0.000 0.526 397 K N 1.060 121.026 120.400 -0.722 0.000 2.026 397 K HA -0.162 4.163 4.320 0.007 0.000 0.208 397 K C 1.551 178.013 176.600 -0.230 0.000 1.048 397 K CA 2.351 58.251 56.287 -0.645 0.000 0.929 397 K CB -0.403 31.591 32.500 -0.842 0.000 0.713 397 K HN 0.054 nan 8.250 nan 0.000 0.439 398 D N 0.742 121.034 120.400 -0.180 0.000 2.117 398 D HA -0.128 4.517 4.640 0.007 0.000 0.197 398 D C 1.667 177.962 176.300 -0.009 0.000 0.987 398 D CA 1.235 55.185 54.000 -0.082 0.000 0.829 398 D CB 0.020 40.782 40.800 -0.065 0.000 0.961 398 D HN 0.126 nan 8.370 nan 0.000 0.460 399 K N 0.419 120.839 120.400 0.034 0.000 2.057 399 K HA 0.037 4.361 4.320 0.007 0.000 0.206 399 K C 2.198 178.867 176.600 0.114 0.000 1.050 399 K CA 1.032 57.368 56.287 0.082 0.000 0.935 399 K CB -0.107 32.462 32.500 0.114 0.000 0.715 399 K HN 0.083 nan 8.250 nan 0.000 0.439 400 A N 1.544 124.450 122.820 0.143 0.000 1.902 400 A HA -0.115 4.209 4.320 0.007 0.000 0.217 400 A C 2.374 180.046 177.584 0.146 0.000 1.181 400 A CA 1.840 53.990 52.037 0.189 0.000 0.623 400 A CB -0.721 18.427 19.000 0.246 0.000 0.818 400 A HN 0.326 nan 8.150 nan 0.000 0.443 401 A N -0.580 122.284 122.820 0.072 0.000 1.933 401 A HA -0.002 4.323 4.320 0.007 0.000 0.218 401 A C 2.232 179.833 177.584 0.028 0.000 1.175 401 A CA 1.760 53.815 52.037 0.030 0.000 0.628 401 A CB -0.933 18.046 19.000 -0.034 0.000 0.814 401 A HN 0.373 nan 8.150 nan 0.000 0.444 402 V N 0.313 120.251 119.914 0.039 0.000 2.287 402 V HA -0.231 3.893 4.120 0.007 0.000 0.248 402 V C 2.612 178.747 176.094 0.068 0.000 1.053 402 V CA 2.246 64.574 62.300 0.047 0.000 1.027 402 V CB -0.683 31.175 31.823 0.058 0.000 0.646 402 V HN 0.519 nan 8.190 nan 0.000 0.447 403 E N -0.168 120.100 120.200 0.115 0.000 2.106 403 E HA -0.133 4.221 4.350 0.007 0.000 0.192 403 E C 2.111 178.779 176.600 0.113 0.000 0.984 403 E CA 1.219 57.719 56.400 0.167 0.000 0.806 403 E CB -0.321 29.478 29.700 0.165 0.000 0.750 403 E HN 0.592 nan 8.360 nan 0.000 0.458 404 I N 1.561 122.215 120.570 0.141 0.000 2.179 404 I HA -0.267 3.907 4.170 0.007 0.000 0.242 404 I C 2.150 178.257 176.117 -0.017 0.000 1.088 404 I CA 0.859 62.237 61.300 0.130 0.000 1.357 404 I CB -0.351 37.780 38.000 0.218 0.000 1.051 404 I HN 0.077 nan 8.210 nan 0.000 0.409 405 N N 0.764 119.448 118.700 -0.027 0.000 2.104 405 N HA -0.209 4.535 4.740 0.007 0.000 0.190 405 N C 1.904 177.370 175.510 -0.073 0.000 1.024 405 N CA 1.380 54.389 53.050 -0.068 0.000 0.853 405 N CB -0.232 38.221 38.487 -0.057 0.000 1.008 405 N HN 0.216 nan 8.380 nan 0.000 0.424 406 L N 1.343 122.521 121.223 -0.074 0.000 2.093 406 L HA 0.013 4.358 4.340 0.007 0.000 0.208 406 L C 2.234 178.964 176.870 -0.233 0.000 1.085 406 L CA 1.310 56.066 54.840 -0.141 0.000 0.755 406 L CB -0.734 41.223 42.059 -0.170 0.000 0.904 406 L HN 0.045 nan 8.230 nan 0.000 0.435 407 A N -1.203 121.434 122.820 -0.305 0.000 1.933 407 A HA -0.126 4.198 4.320 0.007 0.000 0.218 407 A C 2.260 179.760 177.584 -0.140 0.000 1.175 407 A CA 1.847 53.652 52.037 -0.386 0.000 0.628 407 A CB -1.004 17.437 19.000 -0.931 0.000 0.814 407 A HN 0.291 nan 8.150 nan 0.000 0.444 408 V N -0.008 119.841 119.914 -0.107 0.000 2.261 408 V HA -0.258 3.866 4.120 0.007 0.000 0.246 408 V C 2.576 178.655 176.094 -0.025 0.000 1.047 408 V CA 2.004 64.269 62.300 -0.059 0.000 1.015 408 V CB -0.730 30.973 31.823 -0.199 0.000 0.642 408 V HN 0.578 nan 8.190 nan 0.000 0.446 409 L N -0.516 120.666 121.223 -0.067 0.000 2.017 409 L HA -0.238 4.107 4.340 0.007 0.000 0.208 409 L C 2.629 179.523 176.870 0.040 0.000 1.073 409 L CA 2.214 57.038 54.840 -0.028 0.000 0.745 409 L CB -0.767 41.275 42.059 -0.028 0.000 0.894 409 L HN 0.502 nan 8.230 nan 0.000 0.432 410 H N -0.651 118.369 119.070 -0.083 0.000 2.387 410 H HA -0.129 4.432 4.556 0.008 0.000 0.299 410 H C 2.283 177.595 175.328 -0.027 0.000 1.090 410 H CA 1.916 57.909 56.048 -0.091 0.000 1.332 410 H CB 0.122 29.765 29.762 -0.198 0.000 1.386 410 H HN 0.158 nan 8.280 nan 0.000 0.516 411 S N -0.524 115.137 115.700 -0.064 0.000 2.377 411 S HA -0.044 4.430 4.470 0.007 0.000 0.223 411 S C 1.799 176.380 174.600 -0.032 0.000 1.030 411 S CA 0.869 59.011 58.200 -0.095 0.000 0.970 411 S CB -0.341 62.889 63.200 0.049 0.000 0.830 411 S HN 0.309 nan 8.310 nan 0.000 0.473 412 F N 2.302 122.189 119.950 -0.105 0.000 2.134 412 F HA -0.119 4.412 4.527 0.007 0.000 0.299 412 F C 2.632 178.377 175.800 -0.092 0.000 1.097 412 F CA 1.109 59.070 58.000 -0.065 0.000 1.264 412 F CB -0.776 38.211 39.000 -0.022 0.000 1.001 412 F HN 0.214 nan 8.300 nan 0.000 0.479 413 Q N -0.518 119.323 119.800 0.068 0.000 2.061 413 Q HA -0.228 4.116 4.340 0.007 0.000 0.204 413 Q C 2.243 178.184 176.000 -0.098 0.000 0.984 413 Q CA 1.579 57.367 55.803 -0.026 0.000 0.846 413 Q CB -0.565 28.155 28.738 -0.031 0.000 0.902 413 Q HN 0.320 nan 8.270 nan 0.000 0.421 414 L N 0.412 121.514 121.223 -0.200 0.000 2.012 414 L HA -0.132 4.212 4.340 0.007 0.000 0.210 414 L C 1.992 178.777 176.870 -0.141 0.000 1.073 414 L CA 2.067 56.779 54.840 -0.214 0.000 0.748 414 L CB -0.624 41.225 42.059 -0.350 0.000 0.891 414 L HN 0.149 nan 8.230 nan 0.000 0.431 415 A N -1.413 121.320 122.820 -0.144 0.000 2.235 415 A HA -0.005 4.319 4.320 0.007 0.000 0.208 415 A C 0.747 178.267 177.584 -0.106 0.000 1.172 415 A CA 0.292 52.248 52.037 -0.136 0.000 0.786 415 A CB -0.353 18.530 19.000 -0.195 0.000 0.804 415 A HN 0.460 nan 8.150 nan 0.000 0.479 416 K N -1.285 119.067 120.400 -0.080 0.000 3.167 416 K HA -0.121 4.204 4.320 0.007 0.000 0.272 416 K C -0.647 175.925 176.600 -0.047 0.000 1.137 416 K CA 0.784 57.036 56.287 -0.058 0.000 0.800 416 K CB -2.773 29.692 32.500 -0.058 0.000 1.253 416 K HN 0.283 nan 8.250 nan 0.000 0.497 417 V N 1.384 121.283 119.914 -0.025 0.000 2.417 417 V HA 0.170 4.294 4.120 0.007 0.000 0.291 417 V C 0.828 177.004 176.094 0.137 0.000 1.024 417 V CA -0.628 61.688 62.300 0.027 0.000 0.861 417 V CB 1.955 33.727 31.823 -0.085 0.000 0.985 417 V HN 0.277 nan 8.190 nan 0.000 0.436 418 T N 6.438 121.028 114.554 0.059 0.000 2.905 418 T HA 0.352 4.706 4.350 0.007 0.000 0.299 418 T C -0.243 174.518 174.700 0.102 0.000 1.024 418 T CA 0.925 62.980 62.100 -0.074 0.000 1.151 418 T CB 0.059 68.727 68.868 -0.334 0.000 0.987 418 T HN 0.563 nan 8.240 nan 0.000 0.535 419 I N 2.474 123.047 120.570 0.005 0.000 3.004 419 I HA 0.664 4.838 4.170 0.007 0.000 0.305 419 I C -1.504 174.636 176.117 0.037 0.000 1.312 419 I CA -0.992 60.353 61.300 0.074 0.000 0.992 419 I CB 2.025 39.999 38.000 -0.043 0.000 1.282 419 I HN 0.439 nan 8.210 nan 0.000 0.449 420 V N 5.002 125.005 119.914 0.149 0.000 2.656 420 V HA 0.482 4.606 4.120 0.007 0.000 0.307 420 V C -1.076 175.069 176.094 0.085 0.000 1.051 420 V CA -0.303 62.075 62.300 0.130 0.000 0.893 420 V CB 2.126 34.105 31.823 0.260 0.000 0.999 420 V HN 0.897 nan 8.190 nan 0.000 0.426 421 D N 3.969 124.395 120.400 0.044 0.000 2.377 421 D HA 0.154 4.798 4.640 0.007 0.000 0.245 421 D C 1.215 177.508 176.300 -0.011 0.000 1.196 421 D CA 0.252 54.263 54.000 0.018 0.000 0.962 421 D CB 0.419 41.203 40.800 -0.027 0.000 1.127 421 D HN 0.723 nan 8.370 nan 0.000 0.471 422 H N -0.619 118.361 119.070 -0.150 0.000 2.495 422 H HA -0.087 4.474 4.556 0.007 0.000 0.287 422 H C 1.067 176.266 175.328 -0.215 0.000 1.033 422 H CA 1.105 57.033 56.048 -0.199 0.000 1.307 422 H CB -0.592 29.003 29.762 -0.278 0.000 1.401 422 H HN 0.503 nan 8.280 nan 0.000 0.555 423 H N 1.233 120.088 119.070 -0.358 0.000 2.357 423 H HA 0.115 4.676 4.556 0.007 0.000 0.301 423 H C 2.378 177.683 175.328 -0.039 0.000 1.082 423 H CA 1.474 57.417 56.048 -0.175 0.000 1.342 423 H CB -0.198 29.434 29.762 -0.216 0.000 1.389 423 H HN 0.534 nan 8.280 nan 0.000 0.511 424 A N 1.097 123.962 122.820 0.076 0.000 1.930 424 A HA 0.122 4.446 4.320 0.007 0.000 0.215 424 A C 2.660 180.313 177.584 0.116 0.000 1.176 424 A CA 1.139 53.231 52.037 0.092 0.000 0.632 424 A CB -0.565 18.481 19.000 0.076 0.000 0.819 424 A HN 0.395 nan 8.150 nan 0.000 0.445 425 A N 0.150 123.037 122.820 0.112 0.000 1.877 425 A HA -0.128 4.197 4.320 0.007 0.000 0.216 425 A C 2.469 180.149 177.584 0.159 0.000 1.186 425 A CA 2.628 54.750 52.037 0.142 0.000 0.620 425 A CB -1.422 17.651 19.000 0.121 0.000 0.822 425 A HN 0.724 nan 8.150 nan 0.000 0.443 426 T N -2.807 111.824 114.554 0.129 0.000 2.821 426 T HA -0.074 4.281 4.350 0.007 0.000 0.267 426 T C 1.694 176.523 174.700 0.215 0.000 1.046 426 T CA 1.346 63.547 62.100 0.169 0.000 1.139 426 T CB -0.747 68.190 68.868 0.115 0.000 0.871 426 T HN 0.043 nan 8.240 nan 0.000 0.454 427 V N 2.757 122.772 119.914 0.168 0.000 2.332 427 V HA -0.180 3.945 4.120 0.007 0.000 0.248 427 V C 3.222 179.409 176.094 0.155 0.000 1.055 427 V CA 2.194 64.583 62.300 0.149 0.000 1.038 427 V CB -0.914 30.978 31.823 0.115 0.000 0.651 427 V HN 0.816 nan 8.190 nan 0.000 0.450 428 S N -0.501 115.302 115.700 0.171 0.000 2.406 428 S HA -0.189 4.286 4.470 0.007 0.000 0.228 428 S C 1.952 176.684 174.600 0.219 0.000 1.020 428 S CA 1.387 59.690 58.200 0.171 0.000 0.965 428 S CB -0.643 62.660 63.200 0.173 0.000 0.798 428 S HN 0.530 nan 8.310 nan 0.000 0.488 429 F N 2.057 122.074 119.950 0.111 0.000 2.259 429 F HA 0.170 4.702 4.527 0.007 0.000 0.298 429 F C 2.161 178.055 175.800 0.155 0.000 1.088 429 F CA 1.019 59.099 58.000 0.133 0.000 1.358 429 F CB -0.274 38.783 39.000 0.095 0.000 1.040 429 F HN 0.112 nan 8.300 nan 0.000 0.505 430 M N 0.127 119.814 119.600 0.144 0.000 2.175 430 M HA -0.151 4.333 4.480 0.007 0.000 0.264 430 M C 2.190 178.477 176.300 -0.021 0.000 1.063 430 M CA 1.434 56.760 55.300 0.043 0.000 1.119 430 M CB -1.185 31.483 32.600 0.112 0.000 1.377 430 M HN 0.090 nan 8.290 nan 0.000 0.415 431 K N -0.173 120.244 120.400 0.029 0.000 2.057 431 K HA -0.208 4.117 4.320 0.007 0.000 0.207 431 K C 1.981 178.571 176.600 -0.016 0.000 1.049 431 K CA 1.755 58.053 56.287 0.018 0.000 0.931 431 K CB -0.535 31.998 32.500 0.055 0.000 0.714 431 K HN 0.370 nan 8.250 nan 0.000 0.440 432 H N 0.056 119.053 119.070 -0.122 0.000 2.352 432 H HA -0.039 4.521 4.556 0.007 0.000 0.299 432 H C 1.680 176.849 175.328 -0.265 0.000 1.097 432 H CA 2.249 58.194 56.048 -0.171 0.000 1.311 432 H CB -0.180 29.472 29.762 -0.182 0.000 1.377 432 H HN 0.179 nan 8.280 nan 0.000 0.504 433 L N 0.117 121.050 121.223 -0.484 0.000 2.012 433 L HA -0.212 4.132 4.340 0.007 0.000 0.210 433 L C 2.232 178.939 176.870 -0.271 0.000 1.073 433 L CA 1.518 56.095 54.840 -0.439 0.000 0.748 433 L CB -0.467 41.392 42.059 -0.334 0.000 0.891 433 L HN 0.404 nan 8.230 nan 0.000 0.431 434 D N 0.076 120.368 120.400 -0.180 0.000 2.092 434 D HA -0.183 4.461 4.640 0.007 0.000 0.193 434 D C 1.932 178.157 176.300 -0.125 0.000 0.994 434 D CA 1.316 55.247 54.000 -0.115 0.000 0.828 434 D CB -0.423 40.337 40.800 -0.067 0.000 0.963 434 D HN 0.317 nan 8.370 nan 0.000 0.450 435 N N 1.034 119.649 118.700 -0.141 0.000 2.104 435 N HA -0.137 4.607 4.740 0.007 0.000 0.190 435 N C 1.651 177.076 175.510 -0.141 0.000 1.024 435 N CA 0.828 53.816 53.050 -0.104 0.000 0.853 435 N CB -0.241 38.213 38.487 -0.056 0.000 1.008 435 N HN 0.322 nan 8.380 nan 0.000 0.424 436 E N 0.586 120.622 120.200 -0.274 0.000 2.152 436 E HA -0.134 4.220 4.350 0.007 0.000 0.192 436 E C 1.864 178.366 176.600 -0.162 0.000 0.983 436 E CA 0.424 56.667 56.400 -0.262 0.000 0.818 436 E CB -0.089 29.344 29.700 -0.446 0.000 0.758 436 E HN 0.304 nan 8.360 nan 0.000 0.467 437 Q N 1.701 121.412 119.800 -0.147 0.000 2.077 437 Q HA -0.165 4.179 4.340 0.007 0.000 0.206 437 Q C 1.864 177.819 176.000 -0.075 0.000 0.989 437 Q CA 1.833 57.580 55.803 -0.094 0.000 0.853 437 Q CB 0.006 28.697 28.738 -0.078 0.000 0.907 437 Q HN 0.145 nan 8.270 nan 0.000 0.418 438 K N -0.738 119.620 120.400 -0.069 0.000 2.062 438 K HA 0.007 4.331 4.320 0.007 0.000 0.205 438 K C 2.083 178.656 176.600 -0.045 0.000 1.051 438 K CA 1.055 57.312 56.287 -0.050 0.000 0.941 438 K CB -0.247 32.229 32.500 -0.039 0.000 0.719 438 K HN 0.239 nan 8.250 nan 0.000 0.440 439 A N 1.620 124.413 122.820 -0.045 0.000 1.898 439 A HA -0.093 4.232 4.320 0.007 0.000 0.216 439 A C 1.842 179.403 177.584 -0.038 0.000 1.181 439 A CA 1.216 53.238 52.037 -0.025 0.000 0.620 439 A CB -0.039 18.963 19.000 0.002 0.000 0.819 439 A HN 0.210 nan 8.150 nan 0.000 0.442 440 R N -3.026 117.437 120.500 -0.061 0.000 2.555 440 R HA 0.244 4.589 4.340 0.007 0.000 0.312 440 R C 0.782 177.043 176.300 -0.065 0.000 0.938 440 R CA 0.521 56.586 56.100 -0.059 0.000 1.112 440 R CB 0.664 30.924 30.300 -0.067 0.000 1.535 440 R HN 0.734 nan 8.270 nan 0.000 0.525 441 G N 1.126 109.882 108.800 -0.073 0.000 2.182 441 G HA2 -0.161 3.804 3.960 0.007 0.000 0.248 441 G HA3 -0.161 3.804 3.960 0.007 0.000 0.248 441 G C 0.211 175.079 174.900 -0.054 0.000 1.042 441 G CA 0.189 45.239 45.100 -0.083 0.000 0.775 441 G HN 0.733 nan 8.290 nan 0.000 0.501 442 G N -2.444 106.335 108.800 -0.035 0.000 2.356 442 G HA2 0.538 4.502 3.960 0.007 0.000 0.300 442 G HA3 0.538 4.502 3.960 0.007 0.000 0.300 442 G C -0.774 174.136 174.900 0.016 0.000 1.331 442 G CA 0.420 45.533 45.100 0.022 0.000 0.905 442 G HN 2.004 nan 8.290 nan 0.000 0.587 443 C N 1.795 121.137 119.300 0.068 0.000 2.924 443 C HA 0.685 5.149 4.460 0.007 0.000 0.400 443 C C -2.607 172.374 174.990 -0.015 0.000 1.032 443 C CA -1.055 57.956 59.018 -0.011 0.000 1.236 443 C CB 1.183 28.858 27.740 -0.108 0.000 1.660 443 C HN 0.711 nan 8.230 nan 0.000 0.510 444 P HA 0.424 nan 4.420 nan 0.000 0.271 444 P C -0.627 176.588 177.300 -0.142 0.000 1.226 444 P CA 0.601 63.358 63.100 -0.572 0.000 0.765 444 P CB 1.015 32.136 31.700 -0.965 0.000 0.835 445 A N 2.579 125.383 122.820 -0.026 0.000 2.520 445 A HA 0.435 4.760 4.320 0.007 0.000 0.298 445 A C -1.196 176.447 177.584 0.098 0.000 1.051 445 A CA -0.555 51.549 52.037 0.111 0.000 0.690 445 A CB 1.344 20.552 19.000 0.347 0.000 1.281 445 A HN 0.424 nan 8.150 nan 0.000 0.402 446 D N 1.718 122.160 120.400 0.070 0.000 2.443 446 D HA 0.166 4.811 4.640 0.007 0.000 0.221 446 D C 0.708 177.128 176.300 0.200 0.000 1.097 446 D CA -0.438 53.627 54.000 0.109 0.000 0.865 446 D CB 0.465 41.262 40.800 -0.005 0.000 1.034 446 D HN 0.597 nan 8.370 nan 0.000 0.511 447 W N 4.349 125.692 121.300 0.071 0.000 2.338 447 W HA -0.188 4.477 4.660 0.008 0.000 0.304 447 W C 1.880 178.435 176.519 0.060 0.000 1.212 447 W CA 1.930 59.305 57.345 0.050 0.000 1.264 447 W CB 0.075 29.543 29.460 0.014 0.000 1.142 447 W HN 0.546 nan 8.180 nan 0.000 0.512 448 A N -0.977 122.103 122.820 0.433 0.000 2.019 448 A HA -0.191 4.133 4.320 0.007 0.000 0.219 448 A C 1.508 179.137 177.584 0.075 0.000 1.164 448 A CA 1.591 53.804 52.037 0.293 0.000 0.644 448 A CB -1.281 17.927 19.000 0.346 0.000 0.805 448 A HN 0.534 nan 8.150 nan 0.000 0.449 449 W N -0.713 120.538 121.300 -0.082 0.000 2.576 449 W HA 0.152 4.816 4.660 0.007 0.000 0.275 449 W C 1.884 178.274 176.519 -0.215 0.000 1.241 449 W CA 0.072 57.346 57.345 -0.119 0.000 1.328 449 W CB -0.088 29.326 29.460 -0.078 0.000 1.092 449 W HN 0.149 nan 8.180 nan 0.000 0.586 450 I N -0.255 120.255 120.570 -0.099 0.000 2.406 450 I HA -0.067 4.107 4.170 0.007 0.000 0.249 450 I C 0.627 176.534 176.117 -0.350 0.000 1.122 450 I CA 0.761 61.878 61.300 -0.305 0.000 1.431 450 I CB -1.461 36.278 38.000 -0.436 0.000 1.087 450 I HN -0.411 nan 8.210 nan 0.000 0.424 451 V N 4.078 123.696 119.914 -0.493 0.000 2.521 451 V HA 0.100 4.224 4.120 0.007 0.000 0.286 451 V C -1.891 174.020 176.094 -0.306 0.000 1.034 451 V CA -1.066 60.939 62.300 -0.493 0.000 1.045 451 V CB 0.307 31.593 31.823 -0.896 0.000 0.974 451 V HN 0.118 nan 8.190 nan 0.000 0.480 452 P HA 0.185 nan 4.420 nan 0.000 0.272 452 P C -1.940 175.232 177.300 -0.213 0.000 1.230 452 P CA -1.331 61.645 63.100 -0.207 0.000 0.788 452 P CB 0.042 31.629 31.700 -0.188 0.000 0.949 453 P HA 0.053 nan 4.420 nan 0.000 0.236 453 P C 0.208 177.394 177.300 -0.190 0.000 1.177 453 P CA 0.904 63.884 63.100 -0.199 0.000 0.773 453 P CB 0.119 31.694 31.700 -0.208 0.000 0.878 454 I N -5.952 114.465 120.570 -0.255 0.000 2.740 454 I HA 0.477 4.652 4.170 0.007 0.000 0.303 454 I C 0.094 176.104 176.117 -0.178 0.000 1.044 454 I CA -1.189 59.982 61.300 -0.214 0.000 1.064 454 I CB 1.897 39.749 38.000 -0.246 0.000 1.249 454 I HN -0.383 nan 8.210 nan 0.000 0.433 455 S N 2.209 117.859 115.700 -0.082 0.000 3.473 455 S HA -0.203 4.271 4.470 0.007 0.000 0.339 455 S C 1.404 175.988 174.600 -0.027 0.000 1.148 455 S CA 0.839 59.032 58.200 -0.011 0.000 0.969 455 S CB -1.782 61.490 63.200 0.120 0.000 0.936 455 S HN 1.245 nan 8.310 nan 0.000 0.530 456 G N 2.144 110.903 108.800 -0.067 0.000 2.599 456 G HA2 -0.340 3.624 3.960 0.007 0.000 0.219 456 G HA3 -0.340 3.624 3.960 0.007 0.000 0.219 456 G C 1.424 176.238 174.900 -0.142 0.000 1.193 456 G CA 1.657 46.738 45.100 -0.032 0.000 0.778 456 G HN 1.315 nan 8.290 nan 0.000 0.589 457 S N -0.298 115.077 115.700 -0.541 0.000 2.603 457 S HA 0.182 4.657 4.470 0.007 0.000 0.220 457 S C 1.894 176.398 174.600 -0.161 0.000 0.967 457 S CA 0.334 57.982 58.200 -0.920 0.000 0.920 457 S CB 0.029 62.342 63.200 -1.478 0.000 0.773 457 S HN 0.043 nan 8.310 nan 0.000 0.529 458 L N 2.690 123.894 121.223 -0.032 0.000 2.552 458 L HA 0.249 4.594 4.340 0.007 0.000 0.227 458 L C 1.366 178.355 176.870 0.198 0.000 1.146 458 L CA 0.657 55.565 54.840 0.112 0.000 0.858 458 L CB -1.223 40.929 42.059 0.155 0.000 0.969 458 L HN 0.614 nan 8.230 nan 0.000 0.451 459 T N -4.428 110.235 114.554 0.182 0.000 2.925 459 T HA 0.402 4.757 4.350 0.007 0.000 0.285 459 T C -1.787 173.077 174.700 0.274 0.000 1.021 459 T CA -1.867 60.361 62.100 0.214 0.000 1.042 459 T CB 2.083 71.036 68.868 0.142 0.000 1.037 459 T HN -0.156 nan 8.240 nan 0.000 0.481 460 P HA -0.021 nan 4.420 nan 0.000 0.223 460 P C 1.754 179.262 177.300 0.345 0.000 1.151 460 P CA 0.665 63.962 63.100 0.329 0.000 0.787 460 P CB -0.338 31.501 31.700 0.232 0.000 0.788 461 V N -3.831 116.235 119.914 0.253 0.000 2.626 461 V HA -0.170 3.954 4.120 0.007 0.000 0.252 461 V C 2.317 178.526 176.094 0.192 0.000 1.067 461 V CA 1.048 63.472 62.300 0.206 0.000 1.081 461 V CB -2.199 29.676 31.823 0.086 0.000 0.686 461 V HN -0.117 nan 8.190 nan 0.000 0.468 462 F N 1.918 121.861 119.950 -0.012 0.000 2.161 462 F HA -0.172 4.359 4.527 0.007 0.000 0.300 462 F C 2.381 178.301 175.800 0.200 0.000 1.089 462 F CA 2.200 60.200 58.000 0.001 0.000 1.282 462 F CB -0.299 38.575 39.000 -0.210 0.000 1.010 462 F HN 0.292 nan 8.300 nan 0.000 0.485 463 H N -1.152 118.258 119.070 0.568 0.000 2.539 463 H HA 0.133 4.693 4.556 0.007 0.000 0.269 463 H C 0.299 175.879 175.328 0.420 0.000 0.980 463 H CA 0.194 56.529 56.048 0.478 0.000 1.152 463 H CB -0.100 29.918 29.762 0.427 0.000 1.407 463 H HN 0.238 nan 8.280 nan 0.000 0.564 464 Q N 2.081 122.165 119.800 0.474 0.000 2.331 464 Q HA 0.147 4.492 4.340 0.007 0.000 0.257 464 Q C -0.550 175.682 176.000 0.388 0.000 0.957 464 Q CA -0.367 55.663 55.803 0.378 0.000 0.923 464 Q CB 0.643 29.576 28.738 0.326 0.000 1.212 464 Q HN 0.226 nan 8.270 nan 0.000 0.443 465 E N 3.394 123.767 120.200 0.289 0.000 2.415 465 E HA 0.179 4.534 4.350 0.007 0.000 0.262 465 E C -0.464 176.270 176.600 0.224 0.000 1.038 465 E CA 0.482 57.007 56.400 0.209 0.000 0.921 465 E CB 0.710 30.507 29.700 0.162 0.000 0.950 465 E HN 0.599 nan 8.360 nan 0.000 0.438 466 M N 1.515 121.251 119.600 0.227 0.000 2.501 466 M HA 0.365 4.849 4.480 0.007 0.000 0.293 466 M C -1.275 175.142 176.300 0.194 0.000 1.192 466 M CA -0.981 54.464 55.300 0.243 0.000 0.886 466 M CB 2.411 35.215 32.600 0.340 0.000 1.710 466 M HN 0.162 nan 8.290 nan 0.000 0.457 467 V N 1.610 121.648 119.914 0.207 0.000 2.459 467 V HA 0.438 4.562 4.120 0.007 0.000 0.295 467 V C -0.626 175.608 176.094 0.233 0.000 1.029 467 V CA -0.735 61.717 62.300 0.253 0.000 0.874 467 V CB 1.649 33.676 31.823 0.341 0.000 0.985 467 V HN 0.889 nan 8.190 nan 0.000 0.438 468 N N 3.422 122.250 118.700 0.212 0.000 2.372 468 N HA 0.692 5.436 4.740 0.007 0.000 0.285 468 N C -1.705 173.909 175.510 0.173 0.000 1.008 468 N CA -0.411 52.674 53.050 0.059 0.000 0.880 468 N CB 1.769 40.288 38.487 0.055 0.000 1.239 468 N HN 0.736 nan 8.380 nan 0.000 0.484 469 Y N 0.921 121.244 120.300 0.038 0.000 2.656 469 Y HA 0.485 5.039 4.550 0.007 0.000 0.334 469 Y C -1.345 174.566 175.900 0.018 0.000 1.179 469 Y CA -1.156 56.961 58.100 0.028 0.000 1.050 469 Y CB 0.663 39.144 38.460 0.035 0.000 1.308 469 Y HN 0.191 nan 8.280 nan 0.000 0.456 470 I N 3.602 124.267 120.570 0.159 0.000 2.304 470 I HA 0.363 4.538 4.170 0.007 0.000 0.291 470 I C -0.713 175.477 176.117 0.122 0.000 1.018 470 I CA -0.362 60.979 61.300 0.068 0.000 1.260 470 I CB 0.746 38.780 38.000 0.058 0.000 1.390 470 I HN 0.419 nan 8.210 nan 0.000 0.475 471 L N 5.252 126.514 121.223 0.065 0.000 2.334 471 L HA 0.509 4.853 4.340 0.007 0.000 0.273 471 L C 0.136 177.018 176.870 0.019 0.000 1.013 471 L CA -0.468 54.418 54.840 0.076 0.000 0.816 471 L CB 1.921 44.023 42.059 0.072 0.000 1.278 471 L HN 0.497 nan 8.230 nan 0.000 0.431 472 S N 1.947 117.669 115.700 0.037 0.000 2.549 472 S HA 0.589 5.064 4.470 0.007 0.000 0.297 472 S C -2.482 172.145 174.600 0.045 0.000 1.115 472 S CA -1.478 56.732 58.200 0.017 0.000 1.059 472 S CB 1.557 64.782 63.200 0.042 0.000 1.046 472 S HN 0.247 nan 8.310 nan 0.000 0.506 473 P HA 0.284 nan 4.420 nan 0.000 0.266 473 P C -1.380 175.803 177.300 -0.195 0.000 1.193 473 P CA 0.117 63.139 63.100 -0.130 0.000 0.770 473 P CB 0.446 32.024 31.700 -0.204 0.000 0.836 474 A N 2.117 124.790 122.820 -0.245 0.000 2.572 474 A HA 0.680 5.004 4.320 0.007 0.000 0.295 474 A C -1.396 175.990 177.584 -0.329 0.000 1.072 474 A CA -0.492 51.407 52.037 -0.229 0.000 0.691 474 A CB 0.798 19.751 19.000 -0.078 0.000 1.291 474 A HN 0.280 nan 8.150 nan 0.000 0.404 475 F N 1.380 121.301 119.950 -0.048 0.000 2.404 475 F HA 0.639 5.170 4.527 0.006 0.000 0.345 475 F C 1.208 177.017 175.800 0.015 0.000 1.110 475 F CA 0.220 58.209 58.000 -0.017 0.000 1.130 475 F CB 1.388 40.352 39.000 -0.060 0.000 1.129 475 F HN 0.684 nan 8.300 nan 0.000 0.500 476 R N 1.817 122.451 120.500 0.224 0.000 2.771 476 R HA 0.486 4.830 4.340 0.007 0.000 0.274 476 R C -1.708 174.693 176.300 0.168 0.000 0.987 476 R CA -1.091 55.107 56.100 0.163 0.000 0.908 476 R CB 1.148 31.506 30.300 0.096 0.000 1.213 476 R HN 0.500 nan 8.270 nan 0.000 0.468 477 Y N 2.085 122.407 120.300 0.037 0.000 2.480 477 Y HA 0.030 4.584 4.550 0.008 0.000 0.338 477 Y C -0.215 175.683 175.900 -0.003 0.000 1.220 477 Y CA 0.872 58.981 58.100 0.015 0.000 1.430 477 Y CB 0.946 39.402 38.460 -0.006 0.000 1.311 477 Y HN 0.635 nan 8.280 nan 0.000 0.575 478 Q N 5.719 125.276 119.800 -0.405 0.000 2.397 478 Q HA 0.529 4.873 4.340 0.007 0.000 0.275 478 Q C -2.940 172.853 176.000 -0.344 0.000 1.090 478 Q CA -2.568 53.086 55.803 -0.247 0.000 0.809 478 Q CB 1.991 30.617 28.738 -0.187 0.000 1.362 478 Q HN 0.376 nan 8.270 nan 0.000 0.431 479 P HA -0.045 nan 4.420 nan 0.000 0.262 479 P C -0.652 176.398 177.300 -0.417 0.000 1.182 479 P CA 0.118 63.074 63.100 -0.239 0.000 0.761 479 P CB 0.368 31.960 31.700 -0.179 0.000 0.795 480 D N 5.207 125.257 120.400 -0.583 0.000 2.703 480 D HA -0.096 4.549 4.640 0.007 0.000 0.225 480 D C -1.155 174.568 176.300 -0.962 0.000 1.119 480 D CA -0.215 53.181 54.000 -1.008 0.000 0.845 480 D CB -0.117 39.710 40.800 -1.621 0.000 1.182 480 D HN 0.323 nan 8.370 nan 0.000 0.493 481 P HA 0.014 nan 4.420 nan 0.000 0.229 481 P C 0.098 176.989 177.300 -0.682 0.000 1.160 481 P CA 0.458 63.098 63.100 -0.767 0.000 0.777 481 P CB 0.109 31.241 31.700 -0.946 0.000 0.814 482 W N 0.000 120.839 121.300 -0.769 0.000 2.388 482 W HA 0.000 4.664 4.660 0.007 0.000 0.303 482 W CA 0.000 57.045 57.345 -0.499 0.000 1.226 482 W CB 0.000 29.178 29.460 -0.470 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535