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 1p6n_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLV LPRXXXXXXX DATA SEQUENCE XXXPPAEQLL 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 RNLCDPHRYN 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 3.966 3.960 0.010 0.000 0.244 67 G C 0.000 174.858 174.900 -0.070 0.000 0.946 67 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 68 P HA 0.232 nan 4.420 nan 0.000 0.264 68 P C -0.203 177.066 177.300 -0.051 0.000 1.179 68 P CA 0.223 63.198 63.100 -0.209 0.000 0.763 68 P CB 0.460 31.721 31.700 -0.732 0.000 0.806 69 K N 2.324 122.633 120.400 -0.150 0.000 3.173 69 K HA 0.261 4.587 4.320 0.010 0.000 0.255 69 K C -0.659 175.549 176.600 -0.652 0.000 1.235 69 K CA -0.039 56.037 56.287 -0.351 0.000 1.250 69 K CB -0.339 31.905 32.500 -0.426 0.000 1.382 69 K HN 0.368 nan 8.250 nan 0.000 0.421 70 F N -0.384 119.609 119.950 0.071 0.000 2.626 70 F HA 0.323 4.857 4.527 0.011 0.000 0.311 70 F C -2.275 173.624 175.800 0.166 0.000 1.088 70 F CA -3.077 54.979 58.000 0.093 0.000 0.949 70 F CB 0.792 39.845 39.000 0.089 0.000 1.322 70 F HN -0.095 nan 8.300 nan 0.000 0.461 71 P HA -0.001 nan 4.420 nan 0.000 0.260 71 P C -0.796 176.574 177.300 0.116 0.000 1.172 71 P CA 0.173 63.371 63.100 0.162 0.000 0.760 71 P CB 0.406 32.179 31.700 0.122 0.000 0.773 72 R N 3.127 123.626 120.500 -0.002 0.000 2.229 72 R HA 0.419 4.765 4.340 0.010 0.000 0.328 72 R C -1.156 175.015 176.300 -0.214 0.000 1.009 72 R CA -0.566 55.349 56.100 -0.308 0.000 0.864 72 R CB 0.538 30.680 30.300 -0.264 0.000 1.085 72 R HN 0.209 nan 8.270 nan 0.000 0.453 73 V N 5.063 124.818 119.914 -0.265 0.000 2.417 73 V HA 0.372 4.498 4.120 0.010 0.000 0.291 73 V C -0.234 175.761 176.094 -0.165 0.000 1.024 73 V CA -0.698 61.526 62.300 -0.128 0.000 0.861 73 V CB 1.478 33.271 31.823 -0.050 0.000 0.985 73 V HN 0.705 nan 8.190 nan 0.000 0.436 74 K N 3.827 124.149 120.400 -0.131 0.000 2.259 74 K HA 0.428 4.755 4.320 0.010 0.000 0.252 74 K C -0.715 175.787 176.600 -0.164 0.000 0.936 74 K CA -0.714 55.419 56.287 -0.257 0.000 0.810 74 K CB 1.553 33.733 32.500 -0.535 0.000 1.143 74 K HN 0.711 nan 8.250 nan 0.000 0.427 75 N N 4.110 122.713 118.700 -0.163 0.000 2.469 75 N HA 0.107 4.853 4.740 0.010 0.000 0.253 75 N C -0.380 175.113 175.510 -0.028 0.000 0.970 75 N CA -0.378 52.692 53.050 0.034 0.000 0.940 75 N CB 0.494 39.017 38.487 0.059 0.000 1.128 75 N HN 0.664 nan 8.380 nan 0.000 0.503 76 W N 2.097 123.480 121.300 0.139 0.000 2.937 76 W HA 0.157 4.823 4.660 0.010 0.000 0.245 76 W C 1.983 178.567 176.519 0.107 0.000 1.306 76 W CA -0.194 57.226 57.345 0.125 0.000 1.470 76 W CB 0.292 29.844 29.460 0.154 0.000 1.132 76 W HN 0.631 nan 8.180 nan 0.000 0.675 77 E N 0.460 120.822 120.200 0.271 0.000 2.042 77 E HA -0.082 4.274 4.350 0.010 0.000 0.189 77 E C 1.747 178.386 176.600 0.064 0.000 0.974 77 E CA 0.937 57.400 56.400 0.104 0.000 0.806 77 E CB -0.208 29.510 29.700 0.031 0.000 0.769 77 E HN 0.249 nan 8.360 nan 0.000 0.451 78 L N -0.692 120.565 121.223 0.055 0.000 2.529 78 L HA 0.254 4.600 4.340 0.010 0.000 0.223 78 L C 1.492 178.353 176.870 -0.015 0.000 1.113 78 L CA 0.437 55.288 54.840 0.018 0.000 0.861 78 L CB 0.262 42.332 42.059 0.019 0.000 1.012 78 L HN 0.348 nan 8.230 nan 0.000 0.461 79 G N 0.768 109.542 108.800 -0.045 0.000 2.166 79 G HA2 -0.326 3.640 3.960 0.010 0.000 0.260 79 G HA3 -0.326 3.640 3.960 0.010 0.000 0.260 79 G C 0.423 175.237 174.900 -0.145 0.000 0.986 79 G CA 0.534 45.559 45.100 -0.125 0.000 0.683 79 G HN 0.504 nan 8.290 nan 0.000 0.527 80 S N -0.370 115.265 115.700 -0.109 0.000 2.617 80 S HA 0.818 5.294 4.470 0.010 0.000 0.269 80 S C 0.141 174.658 174.600 -0.138 0.000 1.292 80 S CA -0.727 57.416 58.200 -0.096 0.000 1.010 80 S CB 2.042 65.211 63.200 -0.052 0.000 0.944 80 S HN 0.465 nan 8.310 nan 0.000 0.536 81 I N 1.393 121.892 120.570 -0.119 0.000 2.785 81 I HA 0.668 4.844 4.170 0.010 0.000 0.302 81 I C 0.190 176.229 176.117 -0.131 0.000 1.069 81 I CA -0.270 60.930 61.300 -0.168 0.000 1.045 81 I CB 1.652 39.547 38.000 -0.175 0.000 1.236 81 I HN 1.101 nan 8.210 nan 0.000 0.429 82 T N 0.773 115.191 114.554 -0.227 0.000 2.821 82 T HA 0.690 5.046 4.350 0.010 0.000 0.306 82 T C -1.631 172.888 174.700 -0.302 0.000 1.313 82 T CA -0.699 61.326 62.100 -0.124 0.000 1.012 82 T CB 1.824 70.657 68.868 -0.059 0.000 1.298 82 T HN 0.263 nan 8.240 nan 0.000 0.502 83 Y N 0.297 120.583 120.300 -0.022 0.000 2.391 83 Y HA 0.498 5.054 4.550 0.010 0.000 0.341 83 Y C -0.151 175.717 175.900 -0.054 0.000 0.965 83 Y CA -1.078 57.020 58.100 -0.002 0.000 1.067 83 Y CB 1.765 40.240 38.460 0.025 0.000 1.199 83 Y HN 0.750 nan 8.280 nan 0.000 0.450 84 D N 2.170 122.632 120.400 0.102 0.000 2.393 84 D HA 0.043 4.690 4.640 0.010 0.000 0.232 84 D C 0.901 177.173 176.300 -0.046 0.000 1.192 84 D CA 0.205 54.225 54.000 0.033 0.000 0.882 84 D CB 1.106 41.959 40.800 0.088 0.000 1.038 84 D HN 0.799 nan 8.370 nan 0.000 0.499 85 T N 1.178 115.586 114.554 -0.244 0.000 3.065 85 T HA -0.075 4.281 4.350 0.010 0.000 0.252 85 T C 1.798 176.361 174.700 -0.228 0.000 1.099 85 T CA -0.150 61.641 62.100 -0.514 0.000 1.063 85 T CB 0.043 68.426 68.868 -0.808 0.000 0.948 85 T HN 0.261 nan 8.240 nan 0.000 0.506 86 L N 2.373 123.504 121.223 -0.153 0.000 2.141 86 L HA 0.082 4.428 4.340 0.010 0.000 0.209 86 L C 2.636 179.370 176.870 -0.227 0.000 1.094 86 L CA 1.307 56.084 54.840 -0.104 0.000 0.763 86 L CB -1.166 40.898 42.059 0.009 0.000 0.908 86 L HN 0.653 nan 8.230 nan 0.000 0.437 87 C N -1.103 117.883 119.300 -0.523 0.000 2.401 87 C HA -0.031 4.435 4.460 0.010 0.000 0.286 87 C C 2.803 177.554 174.990 -0.398 0.000 1.332 87 C CA 0.231 58.632 59.018 -1.028 0.000 1.795 87 C CB -2.372 24.771 27.740 -0.994 0.000 1.922 87 C HN 0.607 nan 8.230 nan 0.000 0.520 88 A N 0.270 122.998 122.820 -0.155 0.000 2.070 88 A HA -0.122 4.204 4.320 0.010 0.000 0.220 88 A C 2.241 179.808 177.584 -0.029 0.000 1.159 88 A CA 1.611 53.633 52.037 -0.026 0.000 0.656 88 A CB -0.413 18.640 19.000 0.089 0.000 0.800 88 A HN 0.691 nan 8.150 nan 0.000 0.453 89 Q N 0.047 119.820 119.800 -0.046 0.000 2.451 89 Q HA 0.068 4.414 4.340 0.010 0.000 0.206 89 Q C 0.847 176.863 176.000 0.028 0.000 0.947 89 Q CA 0.435 56.241 55.803 0.004 0.000 0.937 89 Q CB -0.568 28.182 28.738 0.021 0.000 1.025 89 Q HN 0.504 nan 8.270 nan 0.000 0.511 90 S N 1.352 117.057 115.700 0.008 0.000 2.509 90 S HA -0.004 4.472 4.470 0.010 0.000 0.287 90 S C 1.070 175.701 174.600 0.051 0.000 1.248 90 S CA -0.131 58.110 58.200 0.068 0.000 1.089 90 S CB 0.469 63.720 63.200 0.085 0.000 0.900 90 S HN 0.132 nan 8.310 nan 0.000 0.496 91 Q N 3.089 122.925 119.800 0.060 0.000 2.204 91 Q HA 0.063 4.409 4.340 0.010 0.000 0.198 91 Q C 0.739 176.766 176.000 0.045 0.000 0.946 91 Q CA 0.627 56.459 55.803 0.048 0.000 0.859 91 Q CB -0.011 28.758 28.738 0.052 0.000 0.946 91 Q HN 0.848 nan 8.270 nan 0.000 0.474 92 Q N 1.815 121.646 119.800 0.051 0.000 2.256 92 Q HA 0.101 4.447 4.340 0.010 0.000 0.254 92 Q C -0.980 175.051 176.000 0.052 0.000 0.916 92 Q CA -0.395 55.435 55.803 0.044 0.000 0.932 92 Q CB 0.961 29.721 28.738 0.036 0.000 1.207 92 Q HN -0.008 nan 8.270 nan 0.000 0.426 93 D N 2.838 123.263 120.400 0.042 0.000 2.341 93 D HA 0.213 4.859 4.640 0.010 0.000 0.245 93 D C 0.158 176.486 176.300 0.046 0.000 1.106 93 D CA 0.186 54.212 54.000 0.045 0.000 0.905 93 D CB 1.304 42.125 40.800 0.034 0.000 1.202 93 D HN 0.738 nan 8.370 nan 0.000 0.426 94 G N 0.634 109.466 108.800 0.053 0.000 2.543 94 G HA2 0.325 4.291 3.960 0.010 0.000 0.267 94 G HA3 0.325 4.291 3.960 0.010 0.000 0.267 94 G C -1.426 173.498 174.900 0.041 0.000 1.406 94 G CA -0.567 44.563 45.100 0.050 0.000 1.048 94 G HN 0.355 nan 8.290 nan 0.000 0.548 95 P HA 0.195 nan 4.420 nan 0.000 0.251 95 P C 0.143 177.462 177.300 0.033 0.000 1.223 95 P CA -0.048 63.073 63.100 0.034 0.000 0.796 95 P CB 0.165 31.886 31.700 0.036 0.000 1.068 96 C N 0.662 119.984 119.300 0.037 0.000 2.362 96 C HA 0.666 5.132 4.460 0.010 0.000 0.363 96 C C 0.883 175.890 174.990 0.028 0.000 1.220 96 C CA 0.072 59.110 59.018 0.033 0.000 2.379 96 C CB 1.267 29.030 27.740 0.039 0.000 2.351 96 C HN 0.371 nan 8.230 nan 0.000 0.582 97 T N -1.738 112.830 114.554 0.023 0.000 2.883 97 T HA 0.456 4.812 4.350 0.010 0.000 0.301 97 T C -2.187 172.523 174.700 0.016 0.000 1.158 97 T CA -1.082 61.029 62.100 0.018 0.000 1.007 97 T CB 1.585 70.462 68.868 0.015 0.000 1.186 97 T HN 0.457 nan 8.240 nan 0.000 0.499 98 P HA -0.061 nan 4.420 nan 0.000 0.234 98 P C 0.893 178.198 177.300 0.008 0.000 1.162 98 P CA 0.547 63.653 63.100 0.010 0.000 0.759 98 P CB 0.374 32.079 31.700 0.007 0.000 0.813 99 R N 0.517 121.023 120.500 0.009 0.000 2.038 99 R HA 0.043 4.390 4.340 0.010 0.000 0.214 99 R C 0.902 177.206 176.300 0.007 0.000 1.249 99 R CA 0.313 56.417 56.100 0.007 0.000 1.025 99 R CB 0.225 30.529 30.300 0.006 0.000 0.911 99 R HN 0.008 nan 8.270 nan 0.000 0.456 100 R N 0.739 121.244 120.500 0.009 0.000 2.670 100 R HA 0.274 4.620 4.340 0.010 0.000 0.289 100 R C -1.388 174.920 176.300 0.014 0.000 0.965 100 R CA -0.635 55.470 56.100 0.009 0.000 0.899 100 R CB 0.798 31.104 30.300 0.009 0.000 1.173 100 R HN 0.240 nan 8.270 nan 0.000 0.456 101 C N 4.821 124.129 119.300 0.013 0.000 2.265 101 C HA 0.448 4.914 4.460 0.010 0.000 0.332 101 C C 0.852 175.856 174.990 0.024 0.000 1.248 101 C CA -0.715 58.314 59.018 0.018 0.000 1.727 101 C CB -1.161 26.586 27.740 0.012 0.000 2.348 101 C HN 0.828 nan 8.230 nan 0.000 0.519 102 L N 5.902 127.144 121.223 0.031 0.000 2.912 102 L HA 0.261 4.607 4.340 0.010 0.000 0.240 102 L C 2.052 178.952 176.870 0.050 0.000 1.262 102 L CA 0.232 55.093 54.840 0.036 0.000 1.058 102 L CB -0.207 41.872 42.059 0.033 0.000 1.383 102 L HN 1.040 nan 8.230 nan 0.000 0.512 103 G N 0.112 108.945 108.800 0.054 0.000 2.448 103 G HA2 -0.263 3.703 3.960 0.010 0.000 0.219 103 G HA3 -0.263 3.703 3.960 0.010 0.000 0.219 103 G C 1.630 176.594 174.900 0.106 0.000 1.127 103 G CA 1.079 46.224 45.100 0.075 0.000 0.766 103 G HN 0.526 nan 8.290 nan 0.000 0.552 104 S N -0.580 115.179 115.700 0.097 0.000 2.562 104 S HA 0.303 4.779 4.470 0.010 0.000 0.221 104 S C 0.698 175.375 174.600 0.130 0.000 0.975 104 S CA -0.411 57.863 58.200 0.124 0.000 0.918 104 S CB -0.071 63.183 63.200 0.090 0.000 0.772 104 S HN -0.015 nan 8.310 nan 0.000 0.531 105 L N 1.903 123.188 121.223 0.102 0.000 2.397 105 L HA 0.287 4.633 4.340 0.010 0.000 0.271 105 L C 1.351 178.296 176.870 0.124 0.000 1.148 105 L CA 0.139 55.033 54.840 0.091 0.000 0.825 105 L CB 0.987 43.080 42.059 0.056 0.000 1.117 105 L HN -0.011 nan 8.230 nan 0.000 0.456 106 V N 3.049 123.038 119.914 0.125 0.000 2.535 106 V HA 0.031 4.157 4.120 0.010 0.000 0.246 106 V C 0.545 176.653 176.094 0.024 0.000 1.045 106 V CA 0.932 63.322 62.300 0.150 0.000 1.058 106 V CB -0.258 31.665 31.823 0.168 0.000 0.689 106 V HN 0.476 nan 8.190 nan 0.000 0.461 107 L N 2.183 123.398 121.223 -0.014 0.000 2.409 107 L HA 0.646 4.992 4.340 0.010 0.000 0.272 107 L C -2.831 174.037 176.870 -0.005 0.000 0.980 107 L CA -1.061 53.748 54.840 -0.051 0.000 0.826 107 L CB 2.338 44.316 42.059 -0.134 0.000 1.268 107 L HN 0.166 nan 8.230 nan 0.000 0.407 108 P HA 0.535 nan 4.420 nan 0.000 0.334 108 P C -1.055 176.265 177.300 0.033 0.000 1.776 108 P CA -0.945 62.170 63.100 0.025 0.000 1.431 108 P CB 2.166 33.886 31.700 0.033 0.000 1.696 121 P HA 0.404 nan 4.420 nan 0.000 0.292 121 P C 1.011 178.328 177.300 0.029 0.000 1.326 121 P CA 0.414 63.528 63.100 0.024 0.000 0.787 121 P CB 1.837 33.548 31.700 0.019 0.000 0.903 122 A N 5.437 128.277 122.820 0.034 0.000 1.413 122 A HA -0.392 3.934 4.320 0.010 0.000 0.377 122 A C 1.955 179.562 177.584 0.037 0.000 5.302 122 A CA 3.045 55.105 52.037 0.039 0.000 1.029 122 A CB -2.185 16.833 19.000 0.031 0.000 0.656 122 A HN 0.706 nan 8.150 nan 0.000 0.516 123 E N -1.556 118.661 120.200 0.028 0.000 2.085 123 E HA -0.291 4.066 4.350 0.010 0.000 0.194 123 E C 2.112 178.729 176.600 0.029 0.000 0.994 123 E CA 1.327 57.742 56.400 0.024 0.000 0.801 123 E CB -0.414 29.297 29.700 0.018 0.000 0.743 123 E HN 0.799 nan 8.360 nan 0.000 0.453 124 Q N 0.940 120.759 119.800 0.032 0.000 2.224 124 Q HA -0.088 4.258 4.340 0.010 0.000 0.203 124 Q C 2.231 178.260 176.000 0.049 0.000 0.970 124 Q CA 0.734 56.558 55.803 0.036 0.000 0.865 124 Q CB 0.017 28.773 28.738 0.031 0.000 0.922 124 Q HN 0.512 nan 8.270 nan 0.000 0.445 125 L N 0.029 121.287 121.223 0.058 0.000 2.027 125 L HA -0.170 4.176 4.340 0.010 0.000 0.206 125 L C 2.325 179.250 176.870 0.092 0.000 1.074 125 L CA 0.657 55.550 54.840 0.089 0.000 0.745 125 L CB -0.368 41.754 42.059 0.105 0.000 0.898 125 L HN 0.256 nan 8.230 nan 0.000 0.433 126 L N 0.211 121.468 121.223 0.057 0.000 1.997 126 L HA -0.258 4.089 4.340 0.010 0.000 0.216 126 L C 2.927 179.812 176.870 0.025 0.000 1.074 126 L CA 2.570 57.421 54.840 0.019 0.000 0.763 126 L CB -1.197 40.866 42.059 0.006 0.000 0.890 126 L HN 0.564 nan 8.230 nan 0.000 0.434 127 S N -1.510 114.212 115.700 0.038 0.000 2.399 127 S HA -0.236 4.240 4.470 0.010 0.000 0.231 127 S C 1.788 176.432 174.600 0.074 0.000 1.022 127 S CA 1.015 59.242 58.200 0.046 0.000 0.983 127 S CB -0.385 62.839 63.200 0.040 0.000 0.803 127 S HN 0.535 nan 8.310 nan 0.000 0.480 128 Q N 0.938 120.792 119.800 0.090 0.000 2.079 128 Q HA 0.083 4.429 4.340 0.010 0.000 0.200 128 Q C 2.607 178.716 176.000 0.182 0.000 0.974 128 Q CA 1.298 57.175 55.803 0.123 0.000 0.840 128 Q CB -0.447 28.360 28.738 0.115 0.000 0.898 128 Q HN 0.764 nan 8.270 nan 0.000 0.430 129 A N 1.152 124.074 122.820 0.169 0.000 1.898 129 A HA -0.161 4.165 4.320 0.010 0.000 0.216 129 A C 1.963 179.633 177.584 0.143 0.000 1.181 129 A CA 1.024 53.170 52.037 0.183 0.000 0.620 129 A CB -0.342 18.586 19.000 -0.119 0.000 0.819 129 A HN 0.199 nan 8.150 nan 0.000 0.442 130 R N -0.499 120.043 120.500 0.070 0.000 2.105 130 R HA -0.171 4.175 4.340 0.010 0.000 0.239 130 R C 1.864 178.237 176.300 0.122 0.000 1.135 130 R CA 1.573 57.717 56.100 0.073 0.000 0.967 130 R CB -0.476 29.849 30.300 0.042 0.000 0.861 130 R HN 0.650 nan 8.270 nan 0.000 0.442 131 D N 0.274 120.759 120.400 0.141 0.000 2.078 131 D HA -0.200 4.446 4.640 0.010 0.000 0.193 131 D C 1.610 178.031 176.300 0.202 0.000 0.990 131 D CA 1.093 55.185 54.000 0.154 0.000 0.827 131 D CB -0.132 40.760 40.800 0.153 0.000 0.975 131 D HN 0.062 nan 8.370 nan 0.000 0.451 132 F N 1.051 121.090 119.950 0.148 0.000 2.091 132 F HA -0.183 4.349 4.527 0.009 0.000 0.299 132 F C 2.045 177.976 175.800 0.219 0.000 1.103 132 F CA 1.175 59.298 58.000 0.205 0.000 1.228 132 F CB -0.442 38.692 39.000 0.223 0.000 0.984 132 F HN 0.016 nan 8.300 nan 0.000 0.477 133 I N 0.935 121.482 120.570 -0.038 0.000 2.151 133 I HA -0.359 3.817 4.170 0.010 0.000 0.243 133 I C 2.129 178.215 176.117 -0.051 0.000 1.080 133 I CA 1.491 62.758 61.300 -0.053 0.000 1.339 133 I CB -1.661 36.424 38.000 0.141 0.000 1.039 133 I HN 0.255 nan 8.210 nan 0.000 0.409 134 N N 0.875 119.580 118.700 0.008 0.000 2.120 134 N HA -0.199 4.548 4.740 0.010 0.000 0.188 134 N C 1.835 177.252 175.510 -0.155 0.000 1.024 134 N CA 1.135 54.151 53.050 -0.057 0.000 0.852 134 N CB -0.380 38.159 38.487 0.086 0.000 1.003 134 N HN 0.519 nan 8.380 nan 0.000 0.424 135 Q N -0.536 119.203 119.800 -0.102 0.000 2.135 135 Q HA -0.193 4.153 4.340 0.010 0.000 0.204 135 Q C 1.783 177.546 176.000 -0.395 0.000 0.981 135 Q CA 1.285 57.042 55.803 -0.076 0.000 0.856 135 Q CB -0.242 28.605 28.738 0.181 0.000 0.902 135 Q HN 0.466 nan 8.270 nan 0.000 0.425 136 Y N 0.095 119.902 120.300 -0.822 0.000 2.109 136 Y HA -0.279 4.276 4.550 0.009 0.000 0.285 136 Y C 1.744 177.093 175.900 -0.918 0.000 1.131 136 Y CA 1.555 58.890 58.100 -1.275 0.000 1.121 136 Y CB -0.699 37.073 38.460 -1.146 0.000 0.987 136 Y HN 0.057 nan 8.280 nan 0.000 0.495 137 Y N 0.065 119.901 120.300 -0.774 0.000 2.384 137 Y HA -0.224 4.333 4.550 0.011 0.000 0.289 137 Y C 2.679 178.240 175.900 -0.565 0.000 1.152 137 Y CA 1.694 59.352 58.100 -0.737 0.000 1.258 137 Y CB -0.413 37.592 38.460 -0.759 0.000 0.979 137 Y HN 0.133 nan 8.280 nan 0.000 0.549 138 S N -1.070 114.402 115.700 -0.380 0.000 2.414 138 S HA -0.156 4.320 4.470 0.010 0.000 0.227 138 S C 2.213 176.654 174.600 -0.265 0.000 1.022 138 S CA 1.000 59.056 58.200 -0.239 0.000 0.958 138 S CB -0.424 62.687 63.200 -0.148 0.000 0.797 138 S HN 0.617 nan 8.310 nan 0.000 0.493 139 S N 2.621 118.073 115.700 -0.413 0.000 2.423 139 S HA -0.026 4.450 4.470 0.010 0.000 0.231 139 S C 1.589 175.992 174.600 -0.328 0.000 1.014 139 S CA 0.888 58.899 58.200 -0.315 0.000 0.965 139 S CB -0.774 62.175 63.200 -0.419 0.000 0.785 139 S HN 0.717 nan 8.310 nan 0.000 0.495 140 I N -2.867 117.402 120.570 -0.502 0.000 3.904 140 I HA 0.386 4.562 4.170 0.010 0.000 0.333 140 I C -0.553 175.420 176.117 -0.240 0.000 1.361 140 I CA -0.604 60.460 61.300 -0.393 0.000 1.116 140 I CB -0.208 37.447 38.000 -0.575 0.000 1.028 140 I HN -0.141 nan 8.210 nan 0.000 0.398 141 K N 2.918 123.198 120.400 -0.201 0.000 3.653 141 K HA -0.153 4.173 4.320 0.010 0.000 0.275 141 K C -0.274 176.280 176.600 -0.076 0.000 0.962 141 K CA 0.521 56.739 56.287 -0.115 0.000 0.773 141 K CB -1.447 31.005 32.500 -0.081 0.000 1.463 141 K HN 0.643 nan 8.250 nan 0.000 0.450 142 R N -0.805 119.659 120.500 -0.059 0.000 2.569 142 R HA 0.082 4.428 4.340 0.010 0.000 0.429 142 R C -0.562 175.778 176.300 0.067 0.000 0.994 142 R CA -0.361 55.754 56.100 0.024 0.000 1.089 142 R CB 0.579 30.934 30.300 0.091 0.000 1.420 142 R HN 0.087 nan 8.270 nan 0.000 0.615 143 S N 0.032 115.754 115.700 0.036 0.000 2.533 143 S HA 0.332 4.808 4.470 0.010 0.000 0.282 143 S C 1.365 176.065 174.600 0.166 0.000 1.304 143 S CA 1.044 59.320 58.200 0.128 0.000 1.063 143 S CB 1.110 64.342 63.200 0.055 0.000 0.881 143 S HN 0.707 nan 8.310 nan 0.000 0.493 144 G N 2.439 111.403 108.800 0.273 0.000 2.225 144 G HA2 -0.329 3.637 3.960 0.010 0.000 0.254 144 G HA3 -0.329 3.637 3.960 0.010 0.000 0.254 144 G C 0.465 175.336 174.900 -0.047 0.000 0.988 144 G CA 0.272 45.370 45.100 -0.003 0.000 0.625 144 G HN 1.148 nan 8.290 nan 0.000 0.527 145 S N -0.402 115.304 115.700 0.009 0.000 2.641 145 S HA 0.309 4.785 4.470 0.010 0.000 0.251 145 S C 1.417 175.970 174.600 -0.078 0.000 1.332 145 S CA 1.002 59.189 58.200 -0.022 0.000 0.968 145 S CB 0.864 64.074 63.200 0.016 0.000 0.987 145 S HN 0.686 nan 8.310 nan 0.000 0.587 146 Q N 0.186 119.952 119.800 -0.056 0.000 2.049 146 Q HA -0.021 4.325 4.340 0.010 0.000 0.198 146 Q C 2.322 178.271 176.000 -0.085 0.000 0.971 146 Q CA 1.197 56.960 55.803 -0.068 0.000 0.833 146 Q CB -0.793 27.925 28.738 -0.034 0.000 0.896 146 Q HN 0.897 nan 8.270 nan 0.000 0.434 147 A N 0.528 123.317 122.820 -0.051 0.000 1.908 147 A HA -0.268 4.058 4.320 0.010 0.000 0.218 147 A C 1.921 179.340 177.584 -0.275 0.000 1.181 147 A CA 1.803 53.823 52.037 -0.029 0.000 0.627 147 A CB -1.175 17.919 19.000 0.156 0.000 0.818 147 A HN 0.730 nan 8.150 nan 0.000 0.445 148 H N -0.577 118.033 119.070 -0.768 0.000 2.267 148 H HA -0.132 4.430 4.556 0.010 0.000 0.297 148 H C 1.887 176.877 175.328 -0.563 0.000 1.080 148 H CA 1.405 56.684 56.048 -1.281 0.000 1.278 148 H CB 0.041 29.244 29.762 -0.931 0.000 1.365 148 H HN 0.429 nan 8.280 nan 0.000 0.489 149 E N 0.413 120.355 120.200 -0.430 0.000 2.204 149 E HA -0.173 4.183 4.350 0.010 0.000 0.195 149 E C 2.054 178.536 176.600 -0.196 0.000 0.990 149 E CA 0.801 56.983 56.400 -0.363 0.000 0.821 149 E CB -0.128 29.398 29.700 -0.290 0.000 0.750 149 E HN 0.659 nan 8.360 nan 0.000 0.477 150 E N 0.510 120.620 120.200 -0.150 0.000 2.216 150 E HA -0.137 4.219 4.350 0.010 0.000 0.192 150 E C 2.064 178.636 176.600 -0.045 0.000 0.988 150 E CA 0.510 56.864 56.400 -0.078 0.000 0.834 150 E CB 0.188 29.860 29.700 -0.048 0.000 0.772 150 E HN -0.102 nan 8.360 nan 0.000 0.479 151 R N 0.348 120.817 120.500 -0.053 0.000 2.093 151 R HA 0.025 4.372 4.340 0.010 0.000 0.224 151 R C 1.952 178.264 176.300 0.020 0.000 1.101 151 R CA 1.031 57.153 56.100 0.036 0.000 0.979 151 R CB -0.503 29.887 30.300 0.150 0.000 0.877 151 R HN 0.210 nan 8.270 nan 0.000 0.441 152 L N 0.408 121.616 121.223 -0.025 0.000 2.046 152 L HA -0.191 4.155 4.340 0.010 0.000 0.208 152 L C 2.503 179.340 176.870 -0.054 0.000 1.077 152 L CA 1.677 56.496 54.840 -0.036 0.000 0.747 152 L CB -0.460 41.550 42.059 -0.082 0.000 0.896 152 L HN 0.307 nan 8.230 nan 0.000 0.432 153 Q N -0.267 119.498 119.800 -0.059 0.000 2.030 153 Q HA -0.307 4.039 4.340 0.010 0.000 0.204 153 Q C 2.135 178.115 176.000 -0.032 0.000 0.986 153 Q CA 2.003 57.778 55.803 -0.048 0.000 0.843 153 Q CB -0.268 28.443 28.738 -0.045 0.000 0.904 153 Q HN 0.472 nan 8.270 nan 0.000 0.420 154 E N 0.218 120.408 120.200 -0.017 0.000 2.070 154 E HA -0.230 4.127 4.350 0.010 0.000 0.197 154 E C 2.014 178.608 176.600 -0.011 0.000 1.004 154 E CA 1.630 58.031 56.400 0.001 0.000 0.805 154 E CB 0.073 29.790 29.700 0.030 0.000 0.744 154 E HN 0.155 nan 8.360 nan 0.000 0.451 155 V N 0.795 120.681 119.914 -0.046 0.000 2.261 155 V HA -0.273 3.853 4.120 0.010 0.000 0.246 155 V C 2.155 178.173 176.094 -0.126 0.000 1.047 155 V CA 2.285 64.496 62.300 -0.149 0.000 1.015 155 V CB -0.613 31.031 31.823 -0.299 0.000 0.642 155 V HN 0.292 nan 8.190 nan 0.000 0.446 156 E N 0.127 120.272 120.200 -0.092 0.000 2.033 156 E HA -0.262 4.095 4.350 0.010 0.000 0.199 156 E C 2.315 178.897 176.600 -0.029 0.000 1.011 156 E CA 1.674 58.039 56.400 -0.058 0.000 0.815 156 E CB -0.527 29.146 29.700 -0.046 0.000 0.755 156 E HN 0.572 nan 8.360 nan 0.000 0.451 157 A N 1.157 123.964 122.820 -0.022 0.000 1.870 157 A HA -0.387 3.939 4.320 0.010 0.000 0.219 157 A C 2.146 179.732 177.584 0.003 0.000 1.224 157 A CA 2.259 54.291 52.037 -0.008 0.000 0.650 157 A CB -0.922 18.075 19.000 -0.006 0.000 0.836 157 A HN 0.389 nan 8.150 nan 0.000 0.454 158 E N -0.638 119.569 120.200 0.012 0.000 2.058 158 E HA -0.164 4.192 4.350 0.010 0.000 0.194 158 E C 1.900 178.531 176.600 0.052 0.000 0.997 158 E CA 1.711 58.129 56.400 0.030 0.000 0.801 158 E CB -0.189 29.545 29.700 0.057 0.000 0.746 158 E HN 0.335 nan 8.360 nan 0.000 0.450 159 V N 1.144 121.096 119.914 0.063 0.000 2.407 159 V HA -0.258 3.868 4.120 0.010 0.000 0.248 159 V C 2.443 178.565 176.094 0.047 0.000 1.055 159 V CA 1.686 64.035 62.300 0.083 0.000 1.049 159 V CB -0.847 31.017 31.823 0.068 0.000 0.662 159 V HN 0.455 nan 8.190 nan 0.000 0.455 160 A N 0.930 123.764 122.820 0.024 0.000 1.865 160 A HA -0.225 4.102 4.320 0.010 0.000 0.217 160 A C 2.446 180.040 177.584 0.017 0.000 1.191 160 A CA 2.500 54.546 52.037 0.016 0.000 0.623 160 A CB -0.770 18.233 19.000 0.005 0.000 0.826 160 A HN 0.701 nan 8.150 nan 0.000 0.444 161 S N -1.798 113.911 115.700 0.016 0.000 2.593 161 S HA 0.047 4.523 4.470 0.010 0.000 0.217 161 S C 1.211 175.821 174.600 0.017 0.000 0.966 161 S CA 1.330 59.538 58.200 0.014 0.000 0.914 161 S CB -0.298 62.907 63.200 0.008 0.000 0.776 161 S HN 0.867 nan 8.310 nan 0.000 0.523 162 T N -4.997 109.572 114.554 0.025 0.000 3.028 162 T HA 0.540 4.896 4.350 0.010 0.000 0.262 162 T C 1.515 176.239 174.700 0.041 0.000 0.916 162 T CA 0.726 62.842 62.100 0.028 0.000 0.873 162 T CB 0.154 69.032 68.868 0.018 0.000 1.232 162 T HN 1.141 nan 8.240 nan 0.000 0.529 163 G N 0.490 109.321 108.800 0.051 0.000 2.234 163 G HA2 -0.168 3.798 3.960 0.010 0.000 0.235 163 G HA3 -0.168 3.798 3.960 0.010 0.000 0.235 163 G C 0.231 175.182 174.900 0.086 0.000 0.997 163 G CA 0.685 45.819 45.100 0.057 0.000 0.623 163 G HN 1.063 nan 8.290 nan 0.000 0.514 164 T N -1.261 113.358 114.554 0.109 0.000 2.618 164 T HA 0.769 5.125 4.350 0.010 0.000 0.286 164 T C -1.126 173.731 174.700 0.262 0.000 1.027 164 T CA 0.538 62.733 62.100 0.158 0.000 1.063 164 T CB 1.544 70.461 68.868 0.082 0.000 1.440 164 T HN 1.657 nan 8.240 nan 0.000 0.505 165 Y N -1.298 119.064 120.300 0.104 0.000 2.750 165 Y HA 0.700 5.256 4.550 0.010 0.000 0.335 165 Y C -1.385 174.709 175.900 0.322 0.000 1.252 165 Y CA -1.174 56.993 58.100 0.113 0.000 1.064 165 Y CB 0.755 39.266 38.460 0.084 0.000 1.321 165 Y HN 0.817 nan 8.280 nan 0.000 0.451 166 H N 1.163 120.272 119.070 0.063 0.000 2.679 166 H HA 0.660 5.222 4.556 0.010 0.000 0.367 166 H C -1.103 174.291 175.328 0.110 0.000 1.162 166 H CA -1.278 54.750 56.048 -0.034 0.000 1.181 166 H CB 2.529 32.309 29.762 0.031 0.000 1.693 166 H HN 0.487 nan 8.280 nan 0.000 0.538 167 L N 2.172 123.500 121.223 0.175 0.000 2.334 167 L HA 0.399 4.745 4.340 0.010 0.000 0.277 167 L C 0.506 177.456 176.870 0.134 0.000 1.075 167 L CA -0.649 54.308 54.840 0.195 0.000 0.804 167 L CB 1.058 43.202 42.059 0.140 0.000 1.174 167 L HN 0.428 nan 8.230 nan 0.000 0.438 168 R N 1.076 121.634 120.500 0.096 0.000 2.615 168 R HA 0.060 4.406 4.340 0.010 0.000 0.270 168 R C 1.019 177.317 176.300 -0.003 0.000 1.081 168 R CA -0.485 55.638 56.100 0.038 0.000 1.154 168 R CB 0.861 31.159 30.300 -0.002 0.000 1.063 168 R HN 0.667 nan 8.270 nan 0.000 0.519 169 E N 1.198 121.397 120.200 -0.002 0.000 2.037 169 E HA -0.308 4.048 4.350 0.010 0.000 0.214 169 E C 1.533 178.119 176.600 -0.024 0.000 1.041 169 E CA 2.651 59.041 56.400 -0.016 0.000 0.872 169 E CB -0.085 29.613 29.700 -0.003 0.000 0.785 169 E HN 0.690 nan 8.360 nan 0.000 0.476 170 S N 0.097 115.784 115.700 -0.022 0.000 2.440 170 S HA -0.191 4.286 4.470 0.010 0.000 0.238 170 S C 1.649 176.220 174.600 -0.048 0.000 1.010 170 S CA 1.469 59.674 58.200 0.007 0.000 0.972 170 S CB -0.368 62.867 63.200 0.059 0.000 0.774 170 S HN 0.357 nan 8.310 nan 0.000 0.501 171 E N 0.492 120.570 120.200 -0.204 0.000 2.152 171 E HA 0.010 4.366 4.350 0.010 0.000 0.192 171 E C 1.943 178.675 176.600 0.219 0.000 0.983 171 E CA 0.804 57.107 56.400 -0.162 0.000 0.818 171 E CB -0.237 29.395 29.700 -0.113 0.000 0.758 171 E HN 0.433 nan 8.360 nan 0.000 0.467 172 L N 0.777 122.031 121.223 0.052 0.000 2.044 172 L HA -0.112 4.234 4.340 0.010 0.000 0.205 172 L C 2.187 179.035 176.870 -0.037 0.000 1.075 172 L CA 1.381 56.187 54.840 -0.057 0.000 0.747 172 L CB -0.413 41.559 42.059 -0.144 0.000 0.903 172 L HN -0.086 nan 8.230 nan 0.000 0.435 173 V N -0.204 119.716 119.914 0.011 0.000 2.568 173 V HA -0.294 3.832 4.120 0.010 0.000 0.253 173 V C 2.318 178.492 176.094 0.132 0.000 1.072 173 V CA 1.994 64.313 62.300 0.031 0.000 1.084 173 V CB -0.976 30.871 31.823 0.041 0.000 0.676 173 V HN 0.580 nan 8.190 nan 0.000 0.469 174 F N 1.799 121.819 119.950 0.116 0.000 2.187 174 F HA 0.148 4.681 4.527 0.009 0.000 0.295 174 F C 2.126 178.062 175.800 0.227 0.000 1.091 174 F CA 1.427 59.557 58.000 0.217 0.000 1.308 174 F CB -0.705 38.498 39.000 0.338 0.000 1.030 174 F HN 0.102 nan 8.300 nan 0.000 0.487 175 G N 0.104 108.897 108.800 -0.012 0.000 2.402 175 G HA2 -0.168 3.798 3.960 0.010 0.000 0.216 175 G HA3 -0.168 3.798 3.960 0.010 0.000 0.216 175 G C 1.844 176.551 174.900 -0.320 0.000 1.162 175 G CA 0.700 45.643 45.100 -0.261 0.000 0.777 175 G HN 0.584 nan 8.290 nan 0.000 0.539 176 A N 0.953 123.634 122.820 -0.233 0.000 1.940 176 A HA -0.072 4.254 4.320 0.010 0.000 0.219 176 A C 2.290 179.839 177.584 -0.058 0.000 1.176 176 A CA 2.005 53.927 52.037 -0.191 0.000 0.631 176 A CB -0.308 18.609 19.000 -0.138 0.000 0.814 176 A HN 0.412 nan 8.150 nan 0.000 0.446 177 K N -1.057 119.335 120.400 -0.014 0.000 2.228 177 K HA -0.026 4.300 4.320 0.010 0.000 0.202 177 K C 2.038 178.650 176.600 0.020 0.000 1.051 177 K CA 0.811 57.196 56.287 0.163 0.000 0.960 177 K CB -0.053 32.616 32.500 0.282 0.000 0.743 177 K HN 0.372 nan 8.250 nan 0.000 0.458 178 Q N 0.439 120.082 119.800 -0.262 0.000 2.172 178 Q HA 0.002 4.348 4.340 0.010 0.000 0.200 178 Q C 2.135 177.976 176.000 -0.265 0.000 0.964 178 Q CA 1.121 56.703 55.803 -0.368 0.000 0.855 178 Q CB -0.082 28.349 28.738 -0.512 0.000 0.918 178 Q HN 0.294 nan 8.270 nan 0.000 0.444 179 A N 0.315 122.962 122.820 -0.288 0.000 1.877 179 A HA -0.181 4.145 4.320 0.010 0.000 0.216 179 A C 1.817 179.378 177.584 -0.038 0.000 1.186 179 A CA 1.354 53.148 52.037 -0.406 0.000 0.620 179 A CB -0.955 17.439 19.000 -1.008 0.000 0.822 179 A HN 0.515 nan 8.150 nan 0.000 0.443 180 W N 0.988 122.264 121.300 -0.041 0.000 2.379 180 W HA -0.120 4.544 4.660 0.008 0.000 0.307 180 W C 2.365 178.833 176.519 -0.084 0.000 1.200 180 W CA 1.547 58.916 57.345 0.040 0.000 1.297 180 W CB -0.727 28.748 29.460 0.026 0.000 1.140 180 W HN 0.379 nan 8.180 nan 0.000 0.507 181 R N 0.354 120.791 120.500 -0.105 0.000 2.105 181 R HA -0.198 4.148 4.340 0.010 0.000 0.239 181 R C 1.751 177.896 176.300 -0.258 0.000 1.135 181 R CA 1.921 57.750 56.100 -0.451 0.000 0.967 181 R CB -0.528 29.237 30.300 -0.892 0.000 0.861 181 R HN 0.124 nan 8.270 nan 0.000 0.442 182 N N 0.487 119.085 118.700 -0.169 0.000 2.416 182 N HA -0.005 4.742 4.740 0.010 0.000 0.177 182 N C 0.007 175.469 175.510 -0.080 0.000 1.036 182 N CA 0.777 53.750 53.050 -0.127 0.000 0.901 182 N CB -0.020 38.392 38.487 -0.126 0.000 0.976 182 N HN 0.176 nan 8.380 nan 0.000 0.444 183 A N 3.374 126.194 122.820 -0.001 0.000 2.515 183 A HA 0.025 4.351 4.320 0.010 0.000 0.276 183 A C -0.954 176.603 177.584 -0.044 0.000 1.104 183 A CA -0.623 51.416 52.037 0.002 0.000 0.822 183 A CB 0.039 19.090 19.000 0.085 0.000 1.016 183 A HN 0.130 nan 8.150 nan 0.000 0.530 184 P HA -0.108 nan 4.420 nan 0.000 0.230 184 P C 0.809 178.045 177.300 -0.106 0.000 1.158 184 P CA 0.965 63.998 63.100 -0.112 0.000 0.769 184 P CB 0.214 31.810 31.700 -0.173 0.000 0.807 185 R N -1.619 118.788 120.500 -0.155 0.000 2.397 185 R HA 0.167 4.514 4.340 0.010 0.000 0.241 185 R C 0.374 176.659 176.300 -0.026 0.000 0.914 185 R CA -0.169 55.850 56.100 -0.134 0.000 1.071 185 R CB 0.001 30.032 30.300 -0.448 0.000 1.116 185 R HN 0.127 nan 8.270 nan 0.000 0.524 186 C N 0.936 120.204 119.300 -0.054 0.000 2.265 186 C HA 0.211 4.677 4.460 0.010 0.000 0.332 186 C C 1.950 176.856 174.990 -0.139 0.000 1.248 186 C CA -0.672 58.327 59.018 -0.032 0.000 1.727 186 C CB 0.446 28.226 27.740 0.067 0.000 2.348 186 C HN 0.305 nan 8.230 nan 0.000 0.519 187 V N 6.136 125.910 119.914 -0.233 0.000 3.380 187 V HA 0.170 4.296 4.120 0.010 0.000 0.268 187 V C 1.718 177.758 176.094 -0.090 0.000 1.168 187 V CA 2.279 64.319 62.300 -0.433 0.000 1.156 187 V CB -0.310 31.308 31.823 -0.341 0.000 0.785 187 V HN 1.060 nan 8.190 nan 0.000 0.487 188 G N -0.601 108.202 108.800 0.005 0.000 3.448 188 G HA2 0.067 4.033 3.960 0.010 0.000 0.261 188 G HA3 0.067 4.033 3.960 0.010 0.000 0.261 188 G C 1.236 176.185 174.900 0.082 0.000 1.173 188 G CA -0.309 44.831 45.100 0.065 0.000 0.835 188 G HN 0.455 nan 8.290 nan 0.000 0.534 189 R N -0.183 120.275 120.500 -0.069 0.000 2.285 189 R HA 0.104 4.450 4.340 0.010 0.000 0.213 189 R C 2.061 178.015 176.300 -0.577 0.000 1.068 189 R CA 0.237 56.024 56.100 -0.523 0.000 1.004 189 R CB -0.169 29.731 30.300 -0.667 0.000 0.873 189 R HN 0.444 nan 8.270 nan 0.000 0.467 190 I N 1.112 121.511 120.570 -0.285 0.000 2.530 190 I HA -0.275 3.901 4.170 0.010 0.000 0.257 190 I C 1.182 177.247 176.117 -0.086 0.000 1.179 190 I CA 1.355 62.653 61.300 -0.004 0.000 1.440 190 I CB 0.136 38.196 38.000 0.100 0.000 1.087 190 I HN 0.248 nan 8.210 nan 0.000 0.440 191 Q N 0.393 120.057 119.800 -0.227 0.000 2.360 191 Q HA -0.101 4.245 4.340 0.010 0.000 0.202 191 Q C 1.664 177.253 176.000 -0.686 0.000 0.915 191 Q CA 0.441 56.084 55.803 -0.267 0.000 0.943 191 Q CB -0.246 28.490 28.738 -0.004 0.000 1.064 191 Q HN 0.779 nan 8.270 nan 0.000 0.511 192 W N 0.744 121.323 121.300 -1.201 0.000 2.290 192 W HA -0.213 4.455 4.660 0.013 0.000 0.318 192 W C 1.252 177.457 176.519 -0.524 0.000 1.248 192 W CA 1.458 57.978 57.345 -1.376 0.000 1.263 192 W CB -1.488 27.365 29.460 -1.011 0.000 1.147 192 W HN 0.109 nan 8.180 nan 0.000 0.494 193 G N 1.138 109.100 108.800 -1.397 0.000 2.679 193 G HA2 -0.234 3.732 3.960 0.010 0.000 0.212 193 G HA3 -0.234 3.732 3.960 0.010 0.000 0.212 193 G C 1.465 176.079 174.900 -0.478 0.000 1.137 193 G CA 0.848 45.246 45.100 -1.170 0.000 0.787 193 G HN 0.289 nan 8.290 nan 0.000 0.534 194 K N -0.144 120.074 120.400 -0.302 0.000 2.404 194 K HA 0.234 4.560 4.320 0.010 0.000 0.194 194 K C 0.842 177.473 176.600 0.052 0.000 1.023 194 K CA -0.629 55.606 56.287 -0.087 0.000 1.094 194 K CB -0.287 32.201 32.500 -0.021 0.000 0.841 194 K HN 0.167 nan 8.250 nan 0.000 0.523 195 L N 1.903 123.207 121.223 0.135 0.000 2.543 195 L HA 0.076 4.422 4.340 0.010 0.000 0.285 195 L C -0.504 176.369 176.870 0.006 0.000 1.236 195 L CA 0.693 55.651 54.840 0.196 0.000 0.871 195 L CB 0.551 42.818 42.059 0.345 0.000 1.121 195 L HN 0.188 nan 8.230 nan 0.000 0.501 196 Q N 3.265 123.003 119.800 -0.104 0.000 2.400 196 Q HA 0.414 4.760 4.340 0.010 0.000 0.255 196 Q C -1.385 174.238 176.000 -0.627 0.000 1.008 196 Q CA -0.276 55.318 55.803 -0.349 0.000 0.841 196 Q CB 1.160 29.677 28.738 -0.367 0.000 1.220 196 Q HN 0.519 nan 8.270 nan 0.000 0.474 197 V N 6.041 125.667 119.914 -0.480 0.000 2.353 197 V HA 0.318 4.444 4.120 0.010 0.000 0.264 197 V C -0.609 175.222 176.094 -0.438 0.000 1.049 197 V CA -0.428 61.621 62.300 -0.419 0.000 0.896 197 V CB -0.180 31.514 31.823 -0.214 0.000 1.025 197 V HN 0.594 nan 8.190 nan 0.000 0.475 198 F N 3.027 122.837 119.950 -0.234 0.000 2.390 198 F HA 0.355 4.885 4.527 0.006 0.000 0.361 198 F C 0.644 176.248 175.800 -0.327 0.000 1.124 198 F CA -1.177 56.662 58.000 -0.268 0.000 1.149 198 F CB 0.480 39.308 39.000 -0.288 0.000 1.160 198 F HN 0.417 nan 8.300 nan 0.000 0.501 199 D N 2.477 122.812 120.400 -0.108 0.000 2.345 199 D HA 0.493 5.139 4.640 0.010 0.000 0.247 199 D C -0.038 176.040 176.300 -0.371 0.000 1.108 199 D CA 0.070 53.931 54.000 -0.232 0.000 0.894 199 D CB 1.490 42.203 40.800 -0.147 0.000 1.203 199 D HN 0.641 nan 8.370 nan 0.000 0.430 200 A N 4.008 126.502 122.820 -0.542 0.000 2.579 200 A HA 0.141 4.467 4.320 0.010 0.000 0.254 200 A C 1.115 178.424 177.584 -0.459 0.000 0.873 200 A CA -0.387 51.156 52.037 -0.824 0.000 1.106 200 A CB 0.062 18.024 19.000 -1.729 0.000 1.222 200 A HN 0.569 nan 8.150 nan 0.000 0.470 201 R N 0.758 121.097 120.500 -0.268 0.000 2.339 201 R HA -0.044 4.302 4.340 0.010 0.000 0.199 201 R C 0.771 177.015 176.300 -0.093 0.000 1.018 201 R CA 1.142 57.144 56.100 -0.164 0.000 1.036 201 R CB 0.073 30.311 30.300 -0.103 0.000 0.899 201 R HN 0.681 nan 8.270 nan 0.000 0.473 202 D N -0.882 119.495 120.400 -0.039 0.000 2.389 202 D HA -0.063 4.584 4.640 0.010 0.000 0.206 202 D C 0.510 176.884 176.300 0.123 0.000 1.055 202 D CA -0.297 53.735 54.000 0.054 0.000 0.856 202 D CB -0.537 40.314 40.800 0.085 0.000 0.957 202 D HN -0.008 nan 8.370 nan 0.000 0.509 203 C N 2.124 121.512 119.300 0.148 0.000 2.596 203 C HA 0.336 4.802 4.460 0.010 0.000 0.414 203 C C 1.684 176.838 174.990 0.274 0.000 1.396 203 C CA 0.773 59.964 59.018 0.289 0.000 1.698 203 C CB -0.638 27.337 27.740 0.392 0.000 2.572 203 C HN 0.460 nan 8.230 nan 0.000 0.604 204 S N 2.481 118.383 115.700 0.336 0.000 2.787 204 S HA 0.251 4.727 4.470 0.010 0.000 0.255 204 S C 0.056 174.833 174.600 0.295 0.000 1.051 204 S CA 0.269 58.698 58.200 0.381 0.000 1.124 204 S CB -0.211 63.131 63.200 0.236 0.000 1.104 204 S HN 1.230 nan 8.310 nan 0.000 0.623 205 S N 0.133 115.995 115.700 0.271 0.000 2.570 205 S HA 0.840 5.316 4.470 0.010 0.000 0.286 205 S C 0.952 175.650 174.600 0.163 0.000 1.099 205 S CA -0.215 58.085 58.200 0.166 0.000 0.913 205 S CB 1.484 64.760 63.200 0.127 0.000 1.085 205 S HN 0.451 nan 8.310 nan 0.000 0.480 206 A N 1.279 124.165 122.820 0.110 0.000 1.933 206 A HA -0.065 4.261 4.320 0.010 0.000 0.218 206 A C 2.132 179.743 177.584 0.044 0.000 1.175 206 A CA 2.033 54.134 52.037 0.106 0.000 0.628 206 A CB -1.207 17.891 19.000 0.163 0.000 0.814 206 A HN 0.945 nan 8.150 nan 0.000 0.444 207 Q N 0.304 120.184 119.800 0.132 0.000 2.061 207 Q HA -0.219 4.127 4.340 0.010 0.000 0.204 207 Q C 1.914 177.879 176.000 -0.059 0.000 0.984 207 Q CA 2.394 58.216 55.803 0.032 0.000 0.846 207 Q CB -0.397 28.443 28.738 0.170 0.000 0.902 207 Q HN 0.747 nan 8.270 nan 0.000 0.421 208 E N -0.731 119.493 120.200 0.039 0.000 2.110 208 E HA -0.207 4.149 4.350 0.010 0.000 0.193 208 E C 1.957 178.623 176.600 0.109 0.000 0.988 208 E CA 1.147 57.576 56.400 0.047 0.000 0.804 208 E CB -0.155 29.618 29.700 0.122 0.000 0.745 208 E HN 0.479 nan 8.360 nan 0.000 0.458 209 M N -0.227 119.447 119.600 0.125 0.000 2.108 209 M HA -0.165 4.321 4.480 0.010 0.000 0.261 209 M C 1.939 178.257 176.300 0.029 0.000 1.066 209 M CA 1.497 56.857 55.300 0.101 0.000 1.107 209 M CB -0.190 32.317 32.600 -0.157 0.000 1.356 209 M HN 0.256 nan 8.290 nan 0.000 0.406 210 F N 0.097 119.835 119.950 -0.354 0.000 2.134 210 F HA -0.221 4.313 4.527 0.012 0.000 0.299 210 F C 2.081 177.763 175.800 -0.196 0.000 1.097 210 F CA 1.890 59.623 58.000 -0.446 0.000 1.264 210 F CB -0.349 38.019 39.000 -1.054 0.000 1.001 210 F HN 0.056 nan 8.300 nan 0.000 0.479 211 T N -0.312 114.103 114.554 -0.231 0.000 2.674 211 T HA -0.253 4.104 4.350 0.010 0.000 0.265 211 T C 1.646 176.191 174.700 -0.258 0.000 1.039 211 T CA 1.976 63.910 62.100 -0.277 0.000 1.150 211 T CB -0.936 67.790 68.868 -0.237 0.000 0.864 211 T HN 0.370 nan 8.240 nan 0.000 0.427 212 Y N 1.120 121.375 120.300 -0.076 0.000 2.081 212 Y HA -0.159 4.396 4.550 0.008 0.000 0.280 212 Y C 2.426 178.298 175.900 -0.048 0.000 1.163 212 Y CA 1.043 59.124 58.100 -0.032 0.000 1.135 212 Y CB -0.426 38.119 38.460 0.141 0.000 0.970 212 Y HN 0.138 nan 8.280 nan 0.000 0.498 213 I N -1.374 119.280 120.570 0.140 0.000 2.208 213 I HA -0.396 3.780 4.170 0.010 0.000 0.245 213 I C 2.453 178.497 176.117 -0.121 0.000 1.097 213 I CA 1.099 62.406 61.300 0.012 0.000 1.363 213 I CB -0.632 37.324 38.000 -0.073 0.000 1.051 213 I HN 0.360 nan 8.210 nan 0.000 0.413 214 C N 0.809 119.907 119.300 -0.338 0.000 2.425 214 C HA -0.142 4.324 4.460 0.010 0.000 0.277 214 C C 2.677 177.587 174.990 -0.133 0.000 1.280 214 C CA 0.960 59.786 59.018 -0.320 0.000 1.744 214 C CB -1.404 26.034 27.740 -0.502 0.000 1.989 214 C HN 0.551 nan 8.230 nan 0.000 0.491 215 N N -0.127 118.501 118.700 -0.121 0.000 2.106 215 N HA -0.135 4.612 4.740 0.010 0.000 0.188 215 N C 1.427 176.926 175.510 -0.019 0.000 1.029 215 N CA 1.508 54.495 53.050 -0.105 0.000 0.848 215 N CB -0.924 37.445 38.487 -0.196 0.000 1.007 215 N HN 0.746 nan 8.380 nan 0.000 0.423 216 H N 0.893 119.914 119.070 -0.082 0.000 2.265 216 H HA -0.050 4.513 4.556 0.012 0.000 0.295 216 H C 2.125 177.527 175.328 0.123 0.000 1.084 216 H CA 1.981 58.065 56.048 0.060 0.000 1.261 216 H CB -0.136 29.682 29.762 0.093 0.000 1.360 216 H HN 0.096 nan 8.280 nan 0.000 0.487 217 I N 0.636 121.383 120.570 0.296 0.000 2.151 217 I HA -0.312 3.864 4.170 0.010 0.000 0.243 217 I C 2.511 178.724 176.117 0.159 0.000 1.080 217 I CA 1.608 63.021 61.300 0.187 0.000 1.339 217 I CB -0.365 37.657 38.000 0.036 0.000 1.039 217 I HN 0.354 nan 8.210 nan 0.000 0.409 218 K N -0.034 120.430 120.400 0.107 0.000 2.026 218 K HA -0.243 4.084 4.320 0.010 0.000 0.208 218 K C 2.257 178.931 176.600 0.125 0.000 1.048 218 K CA 1.915 58.252 56.287 0.083 0.000 0.929 218 K CB -0.423 32.101 32.500 0.041 0.000 0.713 218 K HN 0.277 nan 8.250 nan 0.000 0.439 219 Y N 1.187 121.508 120.300 0.036 0.000 2.163 219 Y HA -0.208 4.345 4.550 0.005 0.000 0.288 219 Y C 2.234 178.205 175.900 0.117 0.000 1.136 219 Y CA 1.526 59.667 58.100 0.067 0.000 1.147 219 Y CB -0.278 38.223 38.460 0.068 0.000 0.987 219 Y HN 0.048 nan 8.280 nan 0.000 0.509 220 A N -0.695 122.311 122.820 0.311 0.000 1.933 220 A HA -0.169 4.157 4.320 0.010 0.000 0.218 220 A C 2.176 179.843 177.584 0.138 0.000 1.175 220 A CA 2.252 54.430 52.037 0.234 0.000 0.628 220 A CB -1.277 17.940 19.000 0.361 0.000 0.814 220 A HN 0.523 nan 8.150 nan 0.000 0.444 221 T N -0.197 114.436 114.554 0.131 0.000 2.812 221 T HA -0.099 4.257 4.350 0.010 0.000 0.264 221 T C 1.141 175.863 174.700 0.036 0.000 1.042 221 T CA 1.166 63.326 62.100 0.101 0.000 1.140 221 T CB -0.422 68.502 68.868 0.093 0.000 0.870 221 T HN 0.670 nan 8.240 nan 0.000 0.445 222 N N 1.158 119.854 118.700 -0.007 0.000 2.708 222 N HA -0.289 4.457 4.740 0.010 0.000 0.251 222 N C 0.146 175.636 175.510 -0.034 0.000 1.017 222 N CA 0.800 53.814 53.050 -0.059 0.000 0.742 222 N CB -1.254 37.147 38.487 -0.145 0.000 0.943 222 N HN 0.542 nan 8.380 nan 0.000 0.539 223 R N -3.295 117.199 120.500 -0.008 0.000 4.000 223 R HA -0.222 4.124 4.340 0.010 0.000 0.362 223 R C 1.266 177.558 176.300 -0.014 0.000 1.183 223 R CA 1.328 57.422 56.100 -0.011 0.000 1.011 223 R CB -1.854 28.434 30.300 -0.020 0.000 1.501 223 R HN 0.961 nan 8.270 nan 0.000 0.553 224 G N -0.080 108.719 108.800 -0.002 0.000 2.428 224 G HA2 -0.264 3.702 3.960 0.010 0.000 0.199 224 G HA3 -0.264 3.702 3.960 0.010 0.000 0.199 224 G C -0.075 174.811 174.900 -0.023 0.000 1.005 224 G CA -0.030 45.068 45.100 -0.002 0.000 0.671 224 G HN 0.273 nan 8.290 nan 0.000 0.485 225 N N 1.672 120.343 118.700 -0.049 0.000 3.298 225 N HA 0.479 5.225 4.740 0.010 0.000 0.292 225 N C 0.543 176.007 175.510 -0.077 0.000 1.271 225 N CA -0.433 52.564 53.050 -0.088 0.000 1.184 225 N CB -0.300 38.135 38.487 -0.086 0.000 1.452 225 N HN 0.217 nan 8.380 nan 0.000 0.534 226 L N 1.335 122.535 121.223 -0.038 0.000 2.536 226 L HA 0.020 4.366 4.340 0.010 0.000 0.294 226 L C 0.757 177.707 176.870 0.132 0.000 1.257 226 L CA 1.139 56.027 54.840 0.080 0.000 0.850 226 L CB 0.120 42.314 42.059 0.225 0.000 1.105 226 L HN 0.401 nan 8.230 nan 0.000 0.517 227 R N 0.824 121.438 120.500 0.190 0.000 2.574 227 R HA 0.401 4.747 4.340 0.010 0.000 0.288 227 R C -0.703 175.756 176.300 0.265 0.000 1.004 227 R CA -0.701 55.528 56.100 0.215 0.000 0.895 227 R CB 1.742 32.036 30.300 -0.010 0.000 1.191 227 R HN 0.602 nan 8.270 nan 0.000 0.444 228 S N 1.437 117.304 115.700 0.278 0.000 2.552 228 S HA 0.409 4.885 4.470 0.010 0.000 0.289 228 S C -0.179 174.460 174.600 0.064 0.000 1.304 228 S CA 0.005 58.276 58.200 0.117 0.000 1.063 228 S CB 1.043 64.342 63.200 0.164 0.000 0.848 228 S HN 0.701 nan 8.310 nan 0.000 0.499 229 A N 2.413 125.220 122.820 -0.021 0.000 2.601 229 A HA 0.813 5.139 4.320 0.010 0.000 0.291 229 A C -1.360 176.178 177.584 -0.077 0.000 1.075 229 A CA -0.683 51.246 52.037 -0.181 0.000 0.671 229 A CB 1.169 20.014 19.000 -0.259 0.000 1.277 229 A HN 0.837 nan 8.150 nan 0.000 0.417 230 I N 0.486 120.969 120.570 -0.145 0.000 2.710 230 I HA 0.519 4.695 4.170 0.010 0.000 0.290 230 I C -1.372 174.766 176.117 0.035 0.000 1.318 230 I CA -0.018 61.353 61.300 0.120 0.000 1.045 230 I CB 2.220 40.278 38.000 0.097 0.000 1.307 230 I HN 0.617 nan 8.210 nan 0.000 0.424 231 T N 6.605 121.246 114.554 0.144 0.000 2.758 231 T HA 0.448 4.804 4.350 0.010 0.000 0.285 231 T C -0.519 173.933 174.700 -0.413 0.000 0.981 231 T CA -0.338 61.681 62.100 -0.135 0.000 0.965 231 T CB 1.431 70.234 68.868 -0.108 0.000 0.927 231 T HN 0.284 nan 8.240 nan 0.000 0.448 232 V N 5.359 124.960 119.914 -0.522 0.000 2.350 232 V HA 0.456 4.582 4.120 0.010 0.000 0.276 232 V C -0.300 175.430 176.094 -0.607 0.000 1.028 232 V CA -0.761 61.239 62.300 -0.499 0.000 0.860 232 V CB -0.111 31.386 31.823 -0.544 0.000 0.990 232 V HN 0.703 nan 8.190 nan 0.000 0.453 233 F N 4.984 124.829 119.950 -0.175 0.000 2.364 233 F HA 0.513 5.047 4.527 0.012 0.000 0.316 233 F C -1.853 173.813 175.800 -0.224 0.000 1.133 233 F CA -2.535 55.288 58.000 -0.295 0.000 1.051 233 F CB 0.179 39.007 39.000 -0.286 0.000 1.342 233 F HN 0.281 nan 8.300 nan 0.000 0.507 234 P HA -0.010 nan 4.420 nan 0.000 0.262 234 P C -1.111 176.153 177.300 -0.060 0.000 1.182 234 P CA -0.025 62.920 63.100 -0.258 0.000 0.761 234 P CB 0.176 31.575 31.700 -0.503 0.000 0.795 235 Q N 3.063 122.739 119.800 -0.207 0.000 2.417 235 Q HA 0.220 4.566 4.340 0.010 0.000 0.241 235 Q C -0.238 175.622 176.000 -0.232 0.000 1.008 235 Q CA -0.566 54.912 55.803 -0.541 0.000 0.901 235 Q CB 0.570 28.653 28.738 -1.091 0.000 1.259 235 Q HN 0.277 nan 8.270 nan 0.000 0.489 236 R N 0.297 120.672 120.500 -0.209 0.000 2.537 236 R HA 0.215 4.561 4.340 0.010 0.000 0.281 236 R C -0.707 175.548 176.300 -0.074 0.000 0.988 236 R CA 0.739 56.792 56.100 -0.078 0.000 1.077 236 R CB 0.363 30.618 30.300 -0.075 0.000 0.932 236 R HN 0.679 nan 8.270 nan 0.000 0.409 237 A N 5.450 128.267 122.820 -0.006 0.000 2.365 237 A HA 0.537 4.863 4.320 0.010 0.000 0.318 237 A C -2.386 175.208 177.584 0.017 0.000 1.091 237 A CA -2.043 50.001 52.037 0.011 0.000 0.763 237 A CB 1.128 20.156 19.000 0.047 0.000 1.248 237 A HN 0.470 nan 8.150 nan 0.000 0.442 238 P HA 0.237 nan 4.420 nan 0.000 0.260 238 P C 1.221 178.534 177.300 0.022 0.000 1.172 238 P CA 2.142 65.253 63.100 0.019 0.000 0.760 238 P CB 0.545 32.259 31.700 0.024 0.000 0.773 239 G N 3.100 111.911 108.800 0.018 0.000 4.148 239 G HA2 -0.362 3.604 3.960 0.010 0.000 0.221 239 G HA3 -0.362 3.604 3.960 0.010 0.000 0.221 239 G C 0.664 175.575 174.900 0.019 0.000 1.373 239 G CA 0.194 45.305 45.100 0.018 0.000 0.940 239 G HN 0.763 nan 8.290 nan 0.000 0.610 240 R N 2.401 122.914 120.500 0.023 0.000 2.740 240 R HA 0.328 4.674 4.340 0.010 0.000 0.263 240 R C 1.167 177.476 176.300 0.015 0.000 0.997 240 R CA 0.799 56.911 56.100 0.020 0.000 1.108 240 R CB -0.349 29.972 30.300 0.035 0.000 0.969 240 R HN 0.724 nan 8.270 nan 0.000 0.431 241 G N 2.196 110.993 108.800 -0.005 0.000 2.503 241 G HA2 0.080 4.046 3.960 0.010 0.000 0.257 241 G HA3 0.080 4.046 3.960 0.010 0.000 0.257 241 G C -0.759 174.132 174.900 -0.015 0.000 1.214 241 G CA -0.628 44.466 45.100 -0.009 0.000 0.839 241 G HN 0.645 nan 8.290 nan 0.000 0.559 242 D N -0.222 120.193 120.400 0.025 0.000 2.357 242 D HA 0.259 4.905 4.640 0.010 0.000 0.242 242 D C -0.177 176.159 176.300 0.061 0.000 1.153 242 D CA 0.272 54.324 54.000 0.086 0.000 0.918 242 D CB 0.738 41.597 40.800 0.098 0.000 1.181 242 D HN 0.102 nan 8.370 nan 0.000 0.435 243 F N 1.124 121.106 119.950 0.053 0.000 2.410 243 F HA 0.350 4.884 4.527 0.011 0.000 0.348 243 F C 0.997 176.829 175.800 0.053 0.000 1.106 243 F CA -0.070 57.949 58.000 0.032 0.000 1.163 243 F CB 0.735 39.747 39.000 0.019 0.000 1.129 243 F HN -0.181 nan 8.300 nan 0.000 0.516 244 R N 3.383 124.004 120.500 0.203 0.000 2.771 244 R HA 0.569 4.915 4.340 0.010 0.000 0.274 244 R C -1.283 175.156 176.300 0.232 0.000 0.987 244 R CA -0.909 55.334 56.100 0.238 0.000 0.908 244 R CB 2.235 32.742 30.300 0.345 0.000 1.213 244 R HN 0.616 nan 8.270 nan 0.000 0.468 245 I N 1.649 122.358 120.570 0.232 0.000 2.382 245 I HA 0.182 4.358 4.170 0.010 0.000 0.286 245 I C 0.410 176.742 176.117 0.359 0.000 1.002 245 I CA -0.514 60.910 61.300 0.207 0.000 1.135 245 I CB 1.472 39.531 38.000 0.099 0.000 1.288 245 I HN 0.504 nan 8.210 nan 0.000 0.448 246 W N 3.474 124.819 121.300 0.075 0.000 2.388 246 W HA -0.070 4.595 4.660 0.010 0.000 0.294 246 W C 1.005 177.627 176.519 0.172 0.000 1.212 246 W CA 0.186 57.636 57.345 0.175 0.000 1.271 246 W CB -0.743 28.791 29.460 0.123 0.000 1.126 246 W HN 0.416 nan 8.180 nan 0.000 0.535 247 N N 0.004 118.863 118.700 0.265 0.000 2.453 247 N HA 0.007 4.753 4.740 0.010 0.000 0.253 247 N C 1.268 176.840 175.510 0.103 0.000 1.252 247 N CA 0.870 54.003 53.050 0.139 0.000 0.917 247 N CB 0.528 39.040 38.487 0.042 0.000 1.117 247 N HN -0.122 nan 8.380 nan 0.000 0.442 248 S N 0.015 115.764 115.700 0.081 0.000 2.436 248 S HA -0.019 4.457 4.470 0.010 0.000 0.228 248 S C 0.237 174.830 174.600 -0.012 0.000 1.014 248 S CA 0.619 58.852 58.200 0.054 0.000 0.950 248 S CB 0.003 63.254 63.200 0.086 0.000 0.784 248 S HN 0.645 nan 8.310 nan 0.000 0.504 249 Q N -0.569 119.211 119.800 -0.034 0.000 2.345 249 Q HA 0.473 4.819 4.340 0.010 0.000 0.275 249 Q C 0.086 176.007 176.000 -0.131 0.000 1.063 249 Q CA -0.467 55.276 55.803 -0.100 0.000 0.819 249 Q CB 2.014 30.721 28.738 -0.052 0.000 1.356 249 Q HN 0.088 nan 8.270 nan 0.000 0.418 250 L N 0.313 121.433 121.223 -0.172 0.000 2.129 250 L HA -0.074 4.272 4.340 0.010 0.000 0.212 250 L C 0.462 177.205 176.870 -0.211 0.000 1.087 250 L CA 1.045 55.785 54.840 -0.167 0.000 0.757 250 L CB -0.121 41.819 42.059 -0.197 0.000 0.896 250 L HN 0.282 nan 8.230 nan 0.000 0.434 251 V N 0.589 120.313 119.914 -0.317 0.000 2.444 251 V HA 0.520 4.646 4.120 0.010 0.000 0.294 251 V C -0.309 175.362 176.094 -0.706 0.000 1.022 251 V CA -0.712 61.248 62.300 -0.566 0.000 0.850 251 V CB 1.796 33.127 31.823 -0.819 0.000 0.992 251 V HN 0.143 nan 8.190 nan 0.000 0.426 252 R N 2.589 122.773 120.500 -0.528 0.000 2.680 252 R HA 0.515 4.862 4.340 0.010 0.000 0.269 252 R C -1.729 174.444 176.300 -0.211 0.000 1.026 252 R CA -0.805 55.112 56.100 -0.305 0.000 0.889 252 R CB 2.082 32.333 30.300 -0.081 0.000 1.241 252 R HN 0.537 nan 8.270 nan 0.000 0.463 253 Y N 0.116 120.436 120.300 0.033 0.000 2.335 253 Y HA 0.538 5.094 4.550 0.010 0.000 0.323 253 Y C 0.937 176.804 175.900 -0.055 0.000 1.224 253 Y CA -0.907 57.201 58.100 0.013 0.000 1.241 253 Y CB 0.970 39.487 38.460 0.095 0.000 1.235 253 Y HN 0.686 nan 8.280 nan 0.000 0.492 254 A N 0.892 123.744 122.820 0.053 0.000 2.407 254 A HA 0.539 4.865 4.320 0.010 0.000 0.248 254 A C 0.539 177.876 177.584 -0.412 0.000 1.082 254 A CA 0.224 52.117 52.037 -0.241 0.000 0.785 254 A CB -0.331 18.408 19.000 -0.434 0.000 1.020 254 A HN 0.927 nan 8.150 nan 0.000 0.489 255 G N 1.120 109.701 108.800 -0.365 0.000 2.788 255 G HA2 0.518 4.484 3.960 0.010 0.000 0.327 255 G HA3 0.518 4.484 3.960 0.010 0.000 0.327 255 G C -0.812 173.971 174.900 -0.194 0.000 1.249 255 G CA -0.265 44.682 45.100 -0.255 0.000 1.063 255 G HN 0.603 nan 8.290 nan 0.000 0.497 256 Y N 1.712 122.027 120.300 0.025 0.000 2.425 256 Y HA 0.304 4.860 4.550 0.010 0.000 0.347 256 Y C 1.062 176.962 175.900 0.000 0.000 0.976 256 Y CA -1.061 57.051 58.100 0.021 0.000 1.190 256 Y CB 1.173 39.638 38.460 0.009 0.000 1.136 256 Y HN 0.463 nan 8.280 nan 0.000 0.517 257 R N 3.728 124.325 120.500 0.162 0.000 2.296 257 R HA 0.077 4.423 4.340 0.010 0.000 0.323 257 R C -0.146 176.197 176.300 0.071 0.000 1.067 257 R CA -0.212 55.940 56.100 0.086 0.000 0.946 257 R CB 0.286 30.626 30.300 0.067 0.000 0.991 257 R HN 0.588 nan 8.270 nan 0.000 0.448 258 Q N 2.203 122.034 119.800 0.050 0.000 2.225 258 Q HA -0.004 4.342 4.340 0.010 0.000 0.177 258 Q C 0.482 176.492 176.000 0.016 0.000 1.073 258 Q CA -0.235 55.585 55.803 0.028 0.000 1.134 258 Q CB 0.310 29.061 28.738 0.021 0.000 1.210 258 Q HN 0.672 nan 8.270 nan 0.000 0.599 259 Q N 0.948 120.752 119.800 0.006 0.000 2.107 259 Q HA -0.108 4.238 4.340 0.010 0.000 0.195 259 Q C 1.171 177.174 176.000 0.005 0.000 0.964 259 Q CA 2.031 57.836 55.803 0.003 0.000 0.833 259 Q CB -0.320 28.415 28.738 -0.004 0.000 0.910 259 Q HN 0.696 nan 8.270 nan 0.000 0.465 260 D N -1.158 119.244 120.400 0.004 0.000 2.315 260 D HA -0.112 4.535 4.640 0.010 0.000 0.211 260 D C 1.078 177.382 176.300 0.007 0.000 0.977 260 D CA 1.403 55.406 54.000 0.004 0.000 0.894 260 D CB 0.036 40.838 40.800 0.003 0.000 0.910 260 D HN 0.557 nan 8.370 nan 0.000 0.490 261 G N 0.390 109.196 108.800 0.010 0.000 2.428 261 G HA2 -0.252 3.714 3.960 0.010 0.000 0.199 261 G HA3 -0.252 3.714 3.960 0.010 0.000 0.199 261 G C 0.506 175.415 174.900 0.014 0.000 1.005 261 G CA 0.322 45.429 45.100 0.012 0.000 0.671 261 G HN 0.721 nan 8.290 nan 0.000 0.485 262 S N -0.309 115.398 115.700 0.012 0.000 2.598 262 S HA 0.579 5.056 4.470 0.010 0.000 0.256 262 S C 0.129 174.736 174.600 0.012 0.000 1.350 262 S CA 0.441 58.646 58.200 0.009 0.000 0.984 262 S CB 1.777 64.981 63.200 0.007 0.000 0.930 262 S HN 1.203 nan 8.310 nan 0.000 0.577 263 V N 1.333 121.246 119.914 -0.002 0.000 2.531 263 V HA 0.510 4.636 4.120 0.010 0.000 0.301 263 V C 0.062 176.140 176.094 -0.025 0.000 1.034 263 V CA -0.796 61.502 62.300 -0.005 0.000 0.865 263 V CB 1.498 33.301 31.823 -0.033 0.000 0.995 263 V HN 0.939 nan 8.190 nan 0.000 0.424 264 R N 2.868 123.387 120.500 0.032 0.000 2.265 264 R HA 0.666 5.012 4.340 0.010 0.000 0.319 264 R C 0.709 176.973 176.300 -0.060 0.000 1.006 264 R CA 0.995 57.114 56.100 0.032 0.000 0.880 264 R CB 0.942 31.330 30.300 0.147 0.000 1.077 264 R HN 1.170 nan 8.270 nan 0.000 0.454 265 G N 3.052 111.730 108.800 -0.203 0.000 2.601 265 G HA2 -0.245 3.721 3.960 0.010 0.000 0.224 265 G HA3 -0.245 3.721 3.960 0.010 0.000 0.224 265 G C -1.325 173.225 174.900 -0.584 0.000 1.171 265 G CA -0.025 44.877 45.100 -0.330 0.000 1.009 265 G HN 0.625 nan 8.290 nan 0.000 0.589 266 D N 1.675 121.865 120.400 -0.349 0.000 2.427 266 D HA 0.612 5.258 4.640 0.010 0.000 0.226 266 D C -1.093 175.116 176.300 -0.152 0.000 1.076 266 D CA -2.018 51.787 54.000 -0.325 0.000 0.849 266 D CB 1.690 42.599 40.800 0.181 0.000 1.052 266 D HN -0.018 nan 8.370 nan 0.000 0.515 267 P HA -0.138 nan 4.420 nan 0.000 0.216 267 P C 1.112 178.424 177.300 0.020 0.000 1.150 267 P CA 1.375 64.443 63.100 -0.053 0.000 0.843 267 P CB 0.228 31.908 31.700 -0.034 0.000 0.787 268 A N 0.020 122.876 122.820 0.059 0.000 1.958 268 A HA -0.218 4.108 4.320 0.010 0.000 0.221 268 A C 1.663 179.304 177.584 0.095 0.000 1.178 268 A CA 1.845 53.949 52.037 0.111 0.000 0.642 268 A CB -1.258 17.839 19.000 0.161 0.000 0.816 268 A HN 0.207 nan 8.150 nan 0.000 0.453 269 N N -0.158 118.587 118.700 0.075 0.000 2.327 269 N HA 0.185 4.931 4.740 0.010 0.000 0.231 269 N C 1.000 176.524 175.510 0.024 0.000 1.130 269 N CA 0.164 53.248 53.050 0.058 0.000 0.845 269 N CB 0.663 39.185 38.487 0.057 0.000 1.073 269 N HN 0.243 nan 8.380 nan 0.000 0.496 270 V N 0.915 120.845 119.914 0.026 0.000 2.261 270 V HA -0.237 3.889 4.120 0.010 0.000 0.246 270 V C 2.469 178.581 176.094 0.030 0.000 1.047 270 V CA 1.796 64.110 62.300 0.024 0.000 1.015 270 V CB -0.258 31.583 31.823 0.030 0.000 0.642 270 V HN 0.392 nan 8.190 nan 0.000 0.446 271 E N -0.320 119.900 120.200 0.034 0.000 2.077 271 E HA -0.267 4.089 4.350 0.010 0.000 0.193 271 E C 2.078 178.636 176.600 -0.070 0.000 0.989 271 E CA 1.728 58.130 56.400 0.003 0.000 0.800 271 E CB -0.178 29.558 29.700 0.059 0.000 0.746 271 E HN 0.510 nan 8.360 nan 0.000 0.452 272 I N 0.543 121.089 120.570 -0.040 0.000 2.546 272 I HA -0.162 4.014 4.170 0.010 0.000 0.255 272 I C 1.942 178.033 176.117 -0.043 0.000 1.163 272 I CA 1.331 62.583 61.300 -0.081 0.000 1.457 272 I CB -0.171 37.825 38.000 -0.007 0.000 1.092 272 I HN 0.075 nan 8.210 nan 0.000 0.434 273 T N 0.300 114.860 114.554 0.010 0.000 2.857 273 T HA -0.121 4.236 4.350 0.010 0.000 0.266 273 T C 1.676 176.474 174.700 0.165 0.000 1.048 273 T CA 1.542 63.703 62.100 0.102 0.000 1.139 273 T CB -0.213 68.726 68.868 0.118 0.000 0.874 273 T HN 0.464 nan 8.240 nan 0.000 0.455 274 E N 0.880 121.135 120.200 0.091 0.000 2.150 274 E HA 0.017 4.374 4.350 0.010 0.000 0.193 274 E C 2.110 178.752 176.600 0.069 0.000 0.985 274 E CA 0.642 57.093 56.400 0.085 0.000 0.814 274 E CB -0.218 29.507 29.700 0.041 0.000 0.752 274 E HN 0.404 nan 8.360 nan 0.000 0.466 275 L N 0.254 121.471 121.223 -0.009 0.000 2.156 275 L HA -0.143 4.203 4.340 0.010 0.000 0.208 275 L C 2.336 179.263 176.870 0.095 0.000 1.095 275 L CA 0.487 55.324 54.840 -0.005 0.000 0.770 275 L CB -0.158 41.754 42.059 -0.244 0.000 0.914 275 L HN 0.306 nan 8.230 nan 0.000 0.439 276 C N -0.343 119.001 119.300 0.072 0.000 2.450 276 C HA -0.059 4.407 4.460 0.010 0.000 0.279 276 C C 2.661 177.837 174.990 0.311 0.000 1.335 276 C CA 0.209 59.292 59.018 0.109 0.000 1.749 276 C CB -0.425 27.316 27.740 0.002 0.000 1.963 276 C HN 0.413 nan 8.230 nan 0.000 0.501 277 I N 0.589 121.357 120.570 0.330 0.000 2.193 277 I HA -0.233 3.944 4.170 0.010 0.000 0.240 277 I C 2.581 178.793 176.117 0.160 0.000 1.084 277 I CA 1.452 62.904 61.300 0.254 0.000 1.365 277 I CB -0.695 37.416 38.000 0.185 0.000 1.064 277 I HN 0.396 nan 8.210 nan 0.000 0.410 278 Q N -0.038 119.854 119.800 0.153 0.000 2.308 278 Q HA -0.246 4.100 4.340 0.010 0.000 0.209 278 Q C 1.129 177.125 176.000 -0.006 0.000 0.985 278 Q CA 1.415 57.260 55.803 0.070 0.000 0.881 278 Q CB -0.223 28.563 28.738 0.080 0.000 0.917 278 Q HN 0.621 nan 8.270 nan 0.000 0.443 279 H N -1.787 117.290 119.070 0.012 0.000 2.519 279 H HA 0.247 4.809 4.556 0.010 0.000 0.289 279 H C 0.848 176.168 175.328 -0.014 0.000 1.040 279 H CA 0.557 56.588 56.048 -0.027 0.000 1.165 279 H CB 0.809 30.524 29.762 -0.079 0.000 1.462 279 H HN 0.371 nan 8.280 nan 0.000 0.555 280 G N -0.404 108.457 108.800 0.101 0.000 2.179 280 G HA2 -0.256 3.710 3.960 0.010 0.000 0.220 280 G HA3 -0.256 3.710 3.960 0.010 0.000 0.220 280 G C -0.057 174.918 174.900 0.126 0.000 0.990 280 G CA -0.147 44.991 45.100 0.065 0.000 0.646 280 G HN 0.364 nan 8.290 nan 0.000 0.517 281 W N 2.480 123.773 121.300 -0.011 0.000 2.238 281 W HA 0.642 5.308 4.660 0.011 0.000 0.321 281 W C 0.195 176.713 176.519 -0.001 0.000 1.293 281 W CA 0.199 57.536 57.345 -0.012 0.000 1.204 281 W CB 0.870 30.332 29.460 0.004 0.000 1.167 281 W HN 0.022 nan 8.180 nan 0.000 0.553 282 T N 9.757 123.950 114.554 -0.601 0.000 2.875 282 T HA 0.171 4.527 4.350 0.010 0.000 0.307 282 T C -2.016 171.948 174.700 -1.226 0.000 1.013 282 T CA -0.899 60.815 62.100 -0.644 0.000 0.970 282 T CB 0.137 68.799 68.868 -0.343 0.000 0.986 282 T HN 0.249 nan 8.240 nan 0.000 0.536 283 P HA 0.231 nan 4.420 nan 0.000 0.270 283 P C 0.402 177.298 177.300 -0.673 0.000 1.223 283 P CA -0.134 62.187 63.100 -1.298 0.000 0.785 283 P CB 0.886 32.207 31.700 -0.632 0.000 0.923 284 G N 0.833 109.404 108.800 -0.382 0.000 2.857 284 G HA2 0.425 4.391 3.960 0.010 0.000 0.217 284 G HA3 0.425 4.391 3.960 0.010 0.000 0.217 284 G C -0.321 174.309 174.900 -0.451 0.000 1.357 284 G CA -0.841 44.137 45.100 -0.204 0.000 1.033 284 G HN 0.765 nan 8.290 nan 0.000 0.571 285 N N -1.397 117.164 118.700 -0.232 0.000 2.581 285 N HA 0.314 5.060 4.740 0.010 0.000 0.274 285 N C 0.157 175.703 175.510 0.060 0.000 1.629 285 N CA -0.602 52.247 53.050 -0.335 0.000 0.884 285 N CB 0.854 39.145 38.487 -0.327 0.000 1.423 285 N HN 0.690 nan 8.380 nan 0.000 0.507 286 G N 0.206 109.169 108.800 0.273 0.000 2.552 286 G HA2 0.252 4.218 3.960 0.010 0.000 0.318 286 G HA3 0.252 4.218 3.960 0.010 0.000 0.318 286 G C 0.220 175.204 174.900 0.141 0.000 1.240 286 G CA -0.772 44.441 45.100 0.187 0.000 1.002 286 G HN 0.218 nan 8.290 nan 0.000 0.493 287 R N -1.295 119.193 120.500 -0.020 0.000 2.246 287 R HA 0.181 4.527 4.340 0.010 0.000 0.199 287 R C -0.129 175.624 176.300 -0.912 0.000 0.984 287 R CA 0.468 56.353 56.100 -0.359 0.000 1.015 287 R CB -0.002 30.096 30.300 -0.337 0.000 0.930 287 R HN 0.396 nan 8.270 nan 0.000 0.475 288 F N 0.594 120.437 119.950 -0.179 0.000 2.576 288 F HA 0.274 4.807 4.527 0.010 0.000 0.365 288 F C -1.045 174.549 175.800 -0.343 0.000 1.506 288 F CA -1.136 56.451 58.000 -0.689 0.000 1.113 288 F CB 0.784 39.217 39.000 -0.945 0.000 1.293 288 F HN -0.266 nan 8.300 nan 0.000 0.540 289 D N 1.772 122.215 120.400 0.071 0.000 2.316 289 D HA 0.201 4.847 4.640 0.010 0.000 0.245 289 D C 0.242 176.738 176.300 0.328 0.000 1.171 289 D CA 0.047 54.203 54.000 0.259 0.000 0.856 289 D CB 2.284 43.328 40.800 0.406 0.000 1.090 289 D HN -0.045 nan 8.370 nan 0.000 0.476 290 V N 3.822 123.931 119.914 0.325 0.000 2.493 290 V HA -0.033 4.093 4.120 0.010 0.000 0.292 290 V C 1.095 177.203 176.094 0.022 0.000 1.016 290 V CA -0.174 62.245 62.300 0.198 0.000 1.097 290 V CB 0.017 31.913 31.823 0.121 0.000 0.947 290 V HN 0.343 nan 8.190 nan 0.000 0.479 291 L N 8.268 129.419 121.223 -0.121 0.000 2.464 291 L HA 0.327 4.673 4.340 0.010 0.000 0.264 291 L C -1.643 174.995 176.870 -0.387 0.000 1.199 291 L CA -1.190 53.420 54.840 -0.383 0.000 0.818 291 L CB 0.700 42.571 42.059 -0.315 0.000 1.102 291 L HN 0.499 nan 8.230 nan 0.000 0.473 292 P HA 0.324 nan 4.420 nan 0.000 0.283 292 P C -1.294 175.857 177.300 -0.248 0.000 1.278 292 P CA -0.636 62.226 63.100 -0.396 0.000 0.834 292 P CB 1.284 32.609 31.700 -0.625 0.000 1.150 293 L N 0.754 121.933 121.223 -0.073 0.000 2.307 293 L HA 0.421 4.767 4.340 0.010 0.000 0.282 293 L C 0.384 177.254 176.870 0.001 0.000 1.051 293 L CA -0.778 54.066 54.840 0.007 0.000 0.804 293 L CB 0.788 42.929 42.059 0.137 0.000 1.197 293 L HN 0.197 nan 8.230 nan 0.000 0.431 294 L N 5.144 126.346 121.223 -0.035 0.000 2.283 294 L HA 0.464 4.810 4.340 0.010 0.000 0.281 294 L C -0.635 176.165 176.870 -0.118 0.000 1.033 294 L CA -0.238 54.507 54.840 -0.160 0.000 0.848 294 L CB 0.897 42.806 42.059 -0.251 0.000 1.226 294 L HN 0.458 nan 8.230 nan 0.000 0.429 295 L N 3.843 125.034 121.223 -0.053 0.000 2.325 295 L HA 0.529 4.875 4.340 0.010 0.000 0.278 295 L C -0.245 176.554 176.870 -0.119 0.000 1.023 295 L CA -0.416 54.413 54.840 -0.018 0.000 0.811 295 L CB 1.756 43.867 42.059 0.086 0.000 1.249 295 L HN 0.536 nan 8.230 nan 0.000 0.431 296 Q N 2.283 122.031 119.800 -0.086 0.000 2.309 296 Q HA 0.648 4.994 4.340 0.010 0.000 0.270 296 Q C -1.167 174.757 176.000 -0.127 0.000 1.023 296 Q CA -0.557 55.185 55.803 -0.101 0.000 0.758 296 Q CB 2.084 30.818 28.738 -0.007 0.000 1.247 296 Q HN 0.797 nan 8.270 nan 0.000 0.455 297 A N 4.807 127.503 122.820 -0.207 0.000 2.271 297 A HA 0.640 4.966 4.320 0.010 0.000 0.288 297 A C -2.406 174.893 177.584 -0.474 0.000 1.094 297 A CA -1.560 50.185 52.037 -0.487 0.000 0.828 297 A CB 0.079 18.910 19.000 -0.283 0.000 1.091 297 A HN 0.615 nan 8.150 nan 0.000 0.493 298 P HA 0.022 nan 4.420 nan 0.000 0.258 298 P C -0.248 176.950 177.300 -0.169 0.000 1.172 298 P CA 0.986 63.871 63.100 -0.358 0.000 0.762 298 P CB 0.186 31.688 31.700 -0.329 0.000 0.764 299 D N -0.160 120.189 120.400 -0.085 0.000 2.614 299 D HA -0.188 4.458 4.640 0.010 0.000 0.182 299 D C -0.010 176.274 176.300 -0.027 0.000 1.067 299 D CA 1.466 55.446 54.000 -0.034 0.000 1.053 299 D CB -0.696 40.088 40.800 -0.027 0.000 1.117 299 D HN 0.560 nan 8.370 nan 0.000 0.438 300 E N 0.788 120.954 120.200 -0.056 0.000 2.345 300 E HA 0.572 4.928 4.350 0.010 0.000 0.259 300 E C 0.492 177.070 176.600 -0.038 0.000 1.117 300 E CA -0.226 56.147 56.400 -0.045 0.000 0.913 300 E CB 0.920 30.583 29.700 -0.060 0.000 1.057 300 E HN 0.245 nan 8.360 nan 0.000 0.432 301 A N 2.301 125.099 122.820 -0.038 0.000 2.251 301 A HA 0.351 4.677 4.320 0.010 0.000 0.278 301 A C -2.085 175.405 177.584 -0.157 0.000 1.206 301 A CA -1.002 51.004 52.037 -0.051 0.000 0.822 301 A CB -0.311 18.673 19.000 -0.026 0.000 1.187 301 A HN 0.459 nan 8.150 nan 0.000 0.504 302 P HA 0.327 nan 4.420 nan 0.000 0.294 302 P C -0.896 176.228 177.300 -0.293 0.000 1.294 302 P CA -0.235 62.594 63.100 -0.452 0.000 0.827 302 P CB 1.223 32.276 31.700 -1.078 0.000 0.992 303 E N 1.234 121.313 120.200 -0.201 0.000 2.318 303 E HA 0.355 4.711 4.350 0.010 0.000 0.265 303 E C -0.632 175.732 176.600 -0.393 0.000 1.069 303 E CA -0.817 55.415 56.400 -0.281 0.000 0.893 303 E CB 0.729 30.284 29.700 -0.241 0.000 1.076 303 E HN 0.284 nan 8.360 nan 0.000 0.414 304 L N 2.950 123.823 121.223 -0.583 0.000 2.294 304 L HA 0.388 4.734 4.340 0.010 0.000 0.283 304 L C -1.670 174.772 176.870 -0.714 0.000 1.015 304 L CA -0.056 54.508 54.840 -0.460 0.000 0.831 304 L CB 0.167 42.075 42.059 -0.253 0.000 1.217 304 L HN 0.354 nan 8.230 nan 0.000 0.420 305 F N 4.022 123.826 119.950 -0.243 0.000 2.508 305 F HA 0.617 5.151 4.527 0.012 0.000 0.325 305 F C -0.029 175.605 175.800 -0.277 0.000 1.090 305 F CA -0.958 56.792 58.000 -0.417 0.000 0.945 305 F CB 1.907 40.441 39.000 -0.777 0.000 1.156 305 F HN 0.007 nan 8.300 nan 0.000 0.463 306 V N 4.423 124.276 119.914 -0.101 0.000 2.370 306 V HA 0.296 4.422 4.120 0.010 0.000 0.283 306 V C 0.062 176.247 176.094 0.153 0.000 1.023 306 V CA -0.870 61.441 62.300 0.017 0.000 0.857 306 V CB 1.285 33.134 31.823 0.043 0.000 0.985 306 V HN 0.544 nan 8.190 nan 0.000 0.443 307 L N 7.257 128.604 121.223 0.205 0.000 2.455 307 L HA 0.230 4.576 4.340 0.010 0.000 0.272 307 L C -2.138 174.840 176.870 0.179 0.000 1.174 307 L CA -1.268 53.725 54.840 0.255 0.000 0.869 307 L CB 0.396 42.532 42.059 0.128 0.000 1.130 307 L HN 0.423 nan 8.230 nan 0.000 0.474 308 P HA 0.130 nan 4.420 nan 0.000 0.276 308 P C -2.012 175.344 177.300 0.093 0.000 1.253 308 P CA -1.181 61.997 63.100 0.131 0.000 0.766 308 P CB 0.662 32.439 31.700 0.129 0.000 0.845 309 P HA -0.286 nan 4.420 nan 0.000 0.219 309 P C 1.442 178.777 177.300 0.057 0.000 1.153 309 P CA 1.543 64.686 63.100 0.072 0.000 0.865 309 P CB -0.154 31.590 31.700 0.073 0.000 0.788 310 E N -0.249 119.983 120.200 0.052 0.000 2.209 310 E HA -0.160 4.196 4.350 0.010 0.000 0.196 310 E C 1.877 178.499 176.600 0.036 0.000 0.993 310 E CA 1.168 57.592 56.400 0.040 0.000 0.819 310 E CB -1.252 28.470 29.700 0.037 0.000 0.745 310 E HN 0.332 nan 8.360 nan 0.000 0.477 311 L N 0.872 122.119 121.223 0.041 0.000 2.209 311 L HA 0.041 4.387 4.340 0.010 0.000 0.207 311 L C 1.044 177.934 176.870 0.033 0.000 1.094 311 L CA 0.242 55.101 54.840 0.032 0.000 0.790 311 L CB 0.171 42.244 42.059 0.023 0.000 0.932 311 L HN -0.098 nan 8.230 nan 0.000 0.447 312 V N 2.675 122.610 119.914 0.035 0.000 2.153 312 V HA 0.062 4.188 4.120 0.010 0.000 0.250 312 V C 0.338 176.464 176.094 0.053 0.000 1.334 312 V CA -0.506 61.813 62.300 0.032 0.000 1.249 312 V CB 0.001 31.834 31.823 0.017 0.000 1.371 312 V HN 0.107 nan 8.190 nan 0.000 0.498 313 L N 3.972 125.230 121.223 0.059 0.000 2.525 313 L HA 0.252 4.598 4.340 0.010 0.000 0.278 313 L C 0.253 177.165 176.870 0.071 0.000 1.218 313 L CA 0.976 55.846 54.840 0.050 0.000 0.878 313 L CB 0.093 42.178 42.059 0.043 0.000 1.127 313 L HN 0.625 nan 8.230 nan 0.000 0.492 314 E N 2.951 123.167 120.200 0.026 0.000 2.392 314 E HA 0.642 4.998 4.350 0.010 0.000 0.269 314 E C -1.561 174.976 176.600 -0.104 0.000 0.924 314 E CA -1.040 55.368 56.400 0.013 0.000 0.784 314 E CB 2.328 32.059 29.700 0.052 0.000 1.292 314 E HN 0.388 nan 8.360 nan 0.000 0.447 315 V N 2.111 121.922 119.914 -0.171 0.000 2.447 315 V HA 0.306 4.432 4.120 0.010 0.000 0.292 315 V C -2.535 173.452 176.094 -0.179 0.000 1.021 315 V CA -1.909 60.215 62.300 -0.293 0.000 0.850 315 V CB 1.232 32.616 31.823 -0.731 0.000 1.005 315 V HN 0.506 nan 8.190 nan 0.000 0.426 316 P HA 0.314 nan 4.420 nan 0.000 0.276 316 P C -0.519 176.749 177.300 -0.052 0.000 1.230 316 P CA -0.081 62.965 63.100 -0.090 0.000 0.776 316 P CB 0.666 32.326 31.700 -0.067 0.000 0.888 317 L N 3.716 124.946 121.223 0.012 0.000 2.334 317 L HA 0.506 4.852 4.340 0.010 0.000 0.277 317 L C 0.928 177.882 176.870 0.140 0.000 1.075 317 L CA -0.146 54.743 54.840 0.081 0.000 0.804 317 L CB 0.667 42.839 42.059 0.188 0.000 1.174 317 L HN 0.497 nan 8.230 nan 0.000 0.438 318 E N 1.455 121.681 120.200 0.044 0.000 2.372 318 E HA 0.305 4.661 4.350 0.010 0.000 0.279 318 E C -1.424 175.094 176.600 -0.137 0.000 0.946 318 E CA -0.916 55.518 56.400 0.057 0.000 0.769 318 E CB 1.876 31.630 29.700 0.090 0.000 1.230 318 E HN 0.506 nan 8.360 nan 0.000 0.442 319 H N 2.699 121.548 119.070 -0.367 0.000 2.511 319 H HA 0.197 4.760 4.556 0.010 0.000 0.346 319 H C -1.591 173.470 175.328 -0.444 0.000 1.128 319 H CA -1.890 53.853 56.048 -0.507 0.000 1.342 319 H CB 1.800 31.226 29.762 -0.560 0.000 1.470 319 H HN 0.451 nan 8.280 nan 0.000 0.546 320 P HA -0.079 nan 4.420 nan 0.000 0.223 320 P C 0.815 177.921 177.300 -0.324 0.000 1.151 320 P CA 1.369 63.953 63.100 -0.860 0.000 0.787 320 P CB 0.500 31.625 31.700 -0.959 0.000 0.788 321 T N -4.930 109.606 114.554 -0.029 0.000 3.010 321 T HA 0.193 4.549 4.350 0.010 0.000 0.253 321 T C 0.771 175.476 174.700 0.008 0.000 0.939 321 T CA -0.216 61.904 62.100 0.033 0.000 0.910 321 T CB -0.521 68.376 68.868 0.048 0.000 1.226 321 T HN -0.071 nan 8.240 nan 0.000 0.508 322 L N 2.834 124.044 121.223 -0.022 0.000 2.404 322 L HA 0.368 4.714 4.340 0.010 0.000 0.277 322 L C 1.244 177.786 176.870 -0.546 0.000 1.184 322 L CA -0.213 54.293 54.840 -0.557 0.000 1.013 322 L CB 0.306 41.634 42.059 -1.218 0.000 1.318 322 L HN 0.294 nan 8.230 nan 0.000 0.435 323 E N 2.903 122.949 120.200 -0.257 0.000 2.219 323 E HA -0.220 4.136 4.350 0.010 0.000 0.198 323 E C 1.529 178.105 176.600 -0.038 0.000 0.998 323 E CA 1.594 57.939 56.400 -0.091 0.000 0.818 323 E CB 0.038 29.754 29.700 0.026 0.000 0.741 323 E HN 0.806 nan 8.360 nan 0.000 0.477 324 W N -0.389 120.968 121.300 0.096 0.000 2.678 324 W HA 0.027 4.694 4.660 0.011 0.000 0.256 324 W C 1.472 178.055 176.519 0.107 0.000 1.280 324 W CA -0.260 57.130 57.345 0.075 0.000 1.345 324 W CB -0.902 28.576 29.460 0.030 0.000 1.118 324 W HN -0.044 nan 8.180 nan 0.000 0.629 325 F N 2.980 122.674 119.950 -0.427 0.000 2.126 325 F HA -0.157 4.376 4.527 0.010 0.000 0.299 325 F C 2.707 178.514 175.800 0.011 0.000 1.096 325 F CA 2.979 60.839 58.000 -0.234 0.000 1.255 325 F CB -0.413 38.338 39.000 -0.415 0.000 0.997 325 F HN -0.082 nan 8.300 nan 0.000 0.479 326 A N -0.037 122.942 122.820 0.266 0.000 2.076 326 A HA -0.121 4.205 4.320 0.010 0.000 0.220 326 A C 2.227 179.900 177.584 0.148 0.000 1.160 326 A CA 1.487 53.643 52.037 0.199 0.000 0.653 326 A CB -1.307 17.766 19.000 0.122 0.000 0.801 326 A HN 0.462 nan 8.150 nan 0.000 0.455 327 A N -0.693 122.221 122.820 0.158 0.000 2.066 327 A HA 0.116 4.442 4.320 0.010 0.000 0.218 327 A C 1.763 179.408 177.584 0.103 0.000 1.157 327 A CA 1.015 53.131 52.037 0.132 0.000 0.670 327 A CB -0.292 18.806 19.000 0.164 0.000 0.804 327 A HN 0.373 nan 8.150 nan 0.000 0.453 328 L N -0.823 120.449 121.223 0.081 0.000 2.362 328 L HA -0.007 4.339 4.340 0.010 0.000 0.219 328 L C 1.869 178.781 176.870 0.070 0.000 1.134 328 L CA 1.644 56.506 54.840 0.038 0.000 0.807 328 L CB -2.010 39.993 42.059 -0.092 0.000 0.927 328 L HN 0.664 nan 8.230 nan 0.000 0.447 329 G N 0.415 109.256 108.800 0.068 0.000 2.221 329 G HA2 -0.292 3.674 3.960 0.010 0.000 0.265 329 G HA3 -0.292 3.674 3.960 0.010 0.000 0.265 329 G C 0.314 175.200 174.900 -0.023 0.000 1.041 329 G CA 0.129 45.255 45.100 0.043 0.000 0.807 329 G HN 0.328 nan 8.290 nan 0.000 0.502 330 L N -0.030 121.186 121.223 -0.013 0.000 2.371 330 L HA 0.710 5.056 4.340 0.010 0.000 0.272 330 L C 1.090 177.793 176.870 -0.279 0.000 1.124 330 L CA -0.617 54.148 54.840 -0.124 0.000 0.816 330 L CB 0.955 43.073 42.059 0.099 0.000 1.129 330 L HN 0.556 nan 8.230 nan 0.000 0.448 331 R N 2.372 122.473 120.500 -0.664 0.000 2.739 331 R HA 0.534 4.880 4.340 0.010 0.000 0.271 331 R C -2.070 174.136 176.300 -0.157 0.000 1.010 331 R CA -0.959 54.902 56.100 -0.399 0.000 0.897 331 R CB 2.087 32.098 30.300 -0.482 0.000 1.236 331 R HN 0.619 nan 8.270 nan 0.000 0.466 332 W N 2.476 123.704 121.300 -0.119 0.000 3.107 332 W HA 0.345 5.010 4.660 0.010 0.000 0.331 332 W C -1.225 175.276 176.519 -0.030 0.000 1.204 332 W CA -1.009 56.304 57.345 -0.052 0.000 1.184 332 W CB 2.063 31.421 29.460 -0.171 0.000 1.421 332 W HN 0.705 nan 8.180 nan 0.000 0.544 333 Y N 1.047 121.187 120.300 -0.267 0.000 2.316 333 Y HA 0.579 5.135 4.550 0.010 0.000 0.324 333 Y C 0.782 176.871 175.900 0.316 0.000 1.267 333 Y CA -0.095 57.984 58.100 -0.036 0.000 1.311 333 Y CB 0.215 38.558 38.460 -0.194 0.000 1.267 333 Y HN 0.353 nan 8.280 nan 0.000 0.516 334 A N 1.897 124.979 122.820 0.437 0.000 1.970 334 A HA 0.069 4.395 4.320 0.010 0.000 0.216 334 A C 0.549 178.529 177.584 0.660 0.000 1.170 334 A CA 0.347 52.717 52.037 0.555 0.000 0.645 334 A CB -0.347 18.835 19.000 0.304 0.000 0.816 334 A HN 0.668 nan 8.150 nan 0.000 0.447 335 L N 2.150 123.709 121.223 0.559 0.000 2.255 335 L HA 0.375 4.721 4.340 0.010 0.000 0.289 335 L C -2.454 174.612 176.870 0.326 0.000 1.046 335 L CA -2.132 52.933 54.840 0.375 0.000 0.816 335 L CB 1.352 43.542 42.059 0.218 0.000 1.197 335 L HN 0.016 nan 8.230 nan 0.000 0.427 336 P HA 0.278 nan 4.420 nan 0.000 0.288 336 P C -1.312 175.901 177.300 -0.145 0.000 1.363 336 P CA -0.366 62.626 63.100 -0.181 0.000 0.837 336 P CB 1.327 32.520 31.700 -0.844 0.000 0.981 337 A N 4.783 127.521 122.820 -0.137 0.000 2.842 337 A HA 0.337 4.663 4.320 0.010 0.000 0.339 337 A C 0.102 177.433 177.584 -0.421 0.000 1.177 337 A CA -0.646 51.221 52.037 -0.283 0.000 0.797 337 A CB 0.254 19.102 19.000 -0.254 0.000 1.094 337 A HN 0.313 nan 8.150 nan 0.000 0.474 338 V N 2.083 121.606 119.914 -0.652 0.000 2.720 338 V HA 0.076 4.202 4.120 0.010 0.000 0.307 338 V C 1.312 176.993 176.094 -0.688 0.000 1.071 338 V CA 1.815 63.705 62.300 -0.683 0.000 1.199 338 V CB 1.088 32.356 31.823 -0.924 0.000 0.900 338 V HN 1.099 nan 8.190 nan 0.000 0.494 339 S N 1.234 116.736 115.700 -0.331 0.000 2.893 339 S HA 0.092 4.568 4.470 0.010 0.000 0.258 339 S C 0.592 175.167 174.600 -0.042 0.000 1.034 339 S CA 0.030 58.117 58.200 -0.188 0.000 1.167 339 S CB -0.384 62.740 63.200 -0.125 0.000 1.137 339 S HN 0.932 nan 8.310 nan 0.000 0.650 340 N N 0.611 119.296 118.700 -0.026 0.000 2.235 340 N HA 0.323 5.069 4.740 0.010 0.000 0.231 340 N C -0.145 175.408 175.510 0.071 0.000 1.177 340 N CA -0.570 52.504 53.050 0.039 0.000 0.874 340 N CB 0.226 38.735 38.487 0.036 0.000 1.097 340 N HN 0.241 nan 8.380 nan 0.000 0.518 341 M N 1.714 121.367 119.600 0.089 0.000 2.264 341 M HA 0.277 4.763 4.480 0.010 0.000 0.352 341 M C -0.507 175.924 176.300 0.217 0.000 1.173 341 M CA -0.776 54.618 55.300 0.157 0.000 1.075 341 M CB 2.611 35.329 32.600 0.197 0.000 1.621 341 M HN 0.200 nan 8.290 nan 0.000 0.457 342 L N 4.794 126.124 121.223 0.178 0.000 2.319 342 L HA 0.364 4.710 4.340 0.010 0.000 0.280 342 L C -0.996 175.986 176.870 0.186 0.000 1.099 342 L CA -0.732 54.208 54.840 0.166 0.000 0.828 342 L CB 0.635 42.749 42.059 0.091 0.000 1.150 342 L HN 0.609 nan 8.230 nan 0.000 0.442 343 L N 5.720 127.062 121.223 0.198 0.000 2.257 343 L HA 0.424 4.770 4.340 0.010 0.000 0.290 343 L C -0.422 176.469 176.870 0.034 0.000 1.044 343 L CA 0.310 55.161 54.840 0.018 0.000 0.810 343 L CB 0.993 43.052 42.059 0.000 0.000 1.193 343 L HN 0.650 nan 8.230 nan 0.000 0.425 344 E N 6.611 126.745 120.200 -0.110 0.000 2.145 344 E HA 0.406 4.762 4.350 0.010 0.000 0.270 344 E C -1.545 174.965 176.600 -0.151 0.000 0.906 344 E CA -0.398 55.956 56.400 -0.077 0.000 0.761 344 E CB 1.007 30.661 29.700 -0.077 0.000 1.116 344 E HN 0.746 nan 8.360 nan 0.000 0.408 345 I N 2.176 122.670 120.570 -0.127 0.000 2.499 345 I HA 0.276 4.452 4.170 0.010 0.000 0.288 345 I C 0.943 176.887 176.117 -0.288 0.000 1.048 345 I CA -0.771 60.335 61.300 -0.324 0.000 1.062 345 I CB 2.117 39.832 38.000 -0.475 0.000 1.238 345 I HN 0.757 nan 8.210 nan 0.000 0.426 346 G N 4.072 112.730 108.800 -0.237 0.000 2.361 346 G HA2 -0.128 3.838 3.960 0.010 0.000 0.294 346 G HA3 -0.128 3.838 3.960 0.010 0.000 0.294 346 G C 1.020 176.038 174.900 0.197 0.000 1.004 346 G CA 0.967 46.143 45.100 0.127 0.000 0.870 346 G HN 1.562 nan 8.290 nan 0.000 0.510 347 G N -1.658 107.185 108.800 0.072 0.000 2.345 347 G HA2 -0.228 3.738 3.960 0.010 0.000 0.218 347 G HA3 -0.228 3.738 3.960 0.010 0.000 0.218 347 G C 0.628 175.510 174.900 -0.030 0.000 1.058 347 G CA 0.191 45.333 45.100 0.069 0.000 0.632 347 G HN 1.243 nan 8.290 nan 0.000 0.508 348 L N 1.337 122.489 121.223 -0.118 0.000 2.483 348 L HA 0.440 4.787 4.340 0.010 0.000 0.276 348 L C 0.410 177.103 176.870 -0.294 0.000 1.213 348 L CA 0.361 55.018 54.840 -0.304 0.000 0.843 348 L CB 0.439 42.215 42.059 -0.472 0.000 1.107 348 L HN 0.297 nan 8.230 nan 0.000 0.487 349 E N 2.508 122.467 120.200 -0.403 0.000 2.185 349 E HA 0.332 4.688 4.350 0.010 0.000 0.261 349 E C -1.447 174.917 176.600 -0.394 0.000 0.879 349 E CA -0.381 55.861 56.400 -0.264 0.000 0.756 349 E CB 1.504 31.123 29.700 -0.136 0.000 1.152 349 E HN 0.269 nan 8.360 nan 0.000 0.416 350 F N 2.144 122.063 119.950 -0.053 0.000 2.291 350 F HA 0.081 4.615 4.527 0.012 0.000 0.368 350 F C 1.648 177.479 175.800 0.051 0.000 1.085 350 F CA -0.445 57.545 58.000 -0.016 0.000 1.165 350 F CB 0.977 39.948 39.000 -0.048 0.000 1.429 350 F HN 0.436 nan 8.300 nan 0.000 0.503 351 S N 1.428 117.232 115.700 0.173 0.000 2.469 351 S HA 0.062 4.538 4.470 0.010 0.000 0.238 351 S C 0.858 175.588 174.600 0.215 0.000 0.998 351 S CA 0.494 58.794 58.200 0.167 0.000 0.957 351 S CB -0.046 63.233 63.200 0.131 0.000 0.764 351 S HN 0.486 nan 8.310 nan 0.000 0.514 352 A N 0.333 123.325 122.820 0.287 0.000 2.466 352 A HA 0.828 5.154 4.320 0.010 0.000 0.291 352 A C -0.151 177.697 177.584 0.439 0.000 1.234 352 A CA -0.168 52.064 52.037 0.325 0.000 0.752 352 A CB 0.953 20.116 19.000 0.272 0.000 1.153 352 A HN 1.048 nan 8.150 nan 0.000 0.458 353 A N 4.051 127.065 122.820 0.324 0.000 3.464 353 A HA 0.604 4.930 4.320 0.010 0.000 0.243 353 A C -2.948 174.764 177.584 0.214 0.000 1.100 353 A CA -0.895 51.282 52.037 0.235 0.000 0.957 353 A CB 0.287 19.396 19.000 0.182 0.000 1.340 353 A HN 0.520 nan 8.150 nan 0.000 0.645 354 P HA 0.282 nan 4.420 nan 0.000 0.262 354 P C -0.665 176.642 177.300 0.013 0.000 1.182 354 P CA 0.670 63.736 63.100 -0.056 0.000 0.761 354 P CB 0.032 31.676 31.700 -0.093 0.000 0.795 355 F N 0.563 120.457 119.950 -0.093 0.000 2.579 355 F HA 0.808 5.340 4.527 0.009 0.000 0.324 355 F C -0.445 175.268 175.800 -0.145 0.000 1.058 355 F CA -1.301 56.641 58.000 -0.097 0.000 0.944 355 F CB 1.674 40.492 39.000 -0.303 0.000 1.245 355 F HN 0.421 nan 8.300 nan 0.000 0.477 356 S N 0.065 115.868 115.700 0.171 0.000 2.550 356 S HA 0.881 5.357 4.470 0.010 0.000 0.270 356 S C -0.747 173.839 174.600 -0.023 0.000 1.145 356 S CA -0.151 58.078 58.200 0.048 0.000 0.852 356 S CB 1.395 64.674 63.200 0.131 0.000 1.119 356 S HN 1.449 nan 8.310 nan 0.000 0.465 357 G N 0.206 108.940 108.800 -0.110 0.000 3.009 357 G HA2 0.707 4.673 3.960 0.010 0.000 0.193 357 G HA3 0.707 4.673 3.960 0.010 0.000 0.193 357 G C -1.184 173.768 174.900 0.087 0.000 1.636 357 G CA 0.002 44.987 45.100 -0.192 0.000 0.832 357 G HN 1.384 nan 8.290 nan 0.000 0.795 358 W N -1.438 119.842 121.300 -0.034 0.000 3.153 358 W HA 0.760 5.425 4.660 0.008 0.000 0.316 358 W C -1.847 174.639 176.519 -0.055 0.000 1.255 358 W CA -2.225 55.118 57.345 -0.004 0.000 1.192 358 W CB 0.183 29.690 29.460 0.078 0.000 1.400 358 W HN 0.383 nan 8.180 nan 0.000 0.568 359 Y N 2.914 123.387 120.300 0.289 0.000 2.457 359 Y HA 0.302 4.858 4.550 0.010 0.000 0.341 359 Y C 0.947 176.893 175.900 0.076 0.000 1.240 359 Y CA -0.291 57.857 58.100 0.079 0.000 1.437 359 Y CB 0.961 39.365 38.460 -0.093 0.000 1.328 359 Y HN 0.499 nan 8.280 nan 0.000 0.588 360 M N 2.018 121.737 119.600 0.198 0.000 2.167 360 M HA 0.210 4.697 4.480 0.010 0.000 0.333 360 M C 0.920 177.219 176.300 -0.003 0.000 1.030 360 M CA -0.429 54.929 55.300 0.095 0.000 0.963 360 M CB 1.240 33.871 32.600 0.053 0.000 1.589 360 M HN 0.838 nan 8.290 nan 0.000 0.431 361 S N 1.493 117.152 115.700 -0.068 0.000 2.428 361 S HA -0.216 4.260 4.470 0.010 0.000 0.240 361 S C 1.394 175.886 174.600 -0.181 0.000 1.036 361 S CA 2.321 60.416 58.200 -0.175 0.000 1.009 361 S CB -1.376 61.760 63.200 -0.106 0.000 0.803 361 S HN 0.922 nan 8.310 nan 0.000 0.486 362 T N -0.481 113.998 114.554 -0.126 0.000 2.995 362 T HA 0.054 4.410 4.350 0.010 0.000 0.269 362 T C 1.552 176.121 174.700 -0.218 0.000 1.091 362 T CA 1.025 63.006 62.100 -0.198 0.000 1.128 362 T CB -0.484 68.237 68.868 -0.246 0.000 0.891 362 T HN 0.581 nan 8.240 nan 0.000 0.492 363 E N 0.878 120.973 120.200 -0.176 0.000 2.077 363 E HA -0.044 4.312 4.350 0.010 0.000 0.193 363 E C 1.985 178.360 176.600 -0.375 0.000 0.989 363 E CA 1.366 57.666 56.400 -0.168 0.000 0.800 363 E CB -0.262 29.479 29.700 0.069 0.000 0.746 363 E HN 0.598 nan 8.360 nan 0.000 0.452 364 I N -0.024 120.204 120.570 -0.571 0.000 2.368 364 I HA -0.051 4.125 4.170 0.010 0.000 0.238 364 I C 2.601 178.401 176.117 -0.528 0.000 1.076 364 I CA 0.866 61.650 61.300 -0.859 0.000 1.397 364 I CB -0.596 36.801 38.000 -1.005 0.000 1.141 364 I HN 0.106 nan 8.210 nan 0.000 0.430 365 G N 0.205 108.793 108.800 -0.355 0.000 2.450 365 G HA2 -0.196 3.770 3.960 0.010 0.000 0.220 365 G HA3 -0.196 3.770 3.960 0.010 0.000 0.220 365 G C 1.599 176.404 174.900 -0.159 0.000 1.130 365 G CA 1.736 46.716 45.100 -0.199 0.000 0.760 365 G HN 0.333 nan 8.290 nan 0.000 0.557 366 T N -0.665 113.769 114.554 -0.199 0.000 3.056 366 T HA 0.146 4.502 4.350 0.010 0.000 0.241 366 T C 2.455 177.050 174.700 -0.174 0.000 1.006 366 T CA 0.076 62.074 62.100 -0.171 0.000 1.115 366 T CB 0.239 68.989 68.868 -0.196 0.000 0.939 366 T HN 0.022 nan 8.240 nan 0.000 0.462 367 R N 2.172 122.548 120.500 -0.207 0.000 2.043 367 R HA 0.209 4.555 4.340 0.010 0.000 0.221 367 R C 2.194 178.388 176.300 -0.177 0.000 1.196 367 R CA 0.914 56.899 56.100 -0.191 0.000 0.949 367 R CB -1.246 28.942 30.300 -0.186 0.000 0.838 367 R HN 0.295 nan 8.270 nan 0.000 0.446 368 N N 1.309 119.869 118.700 -0.234 0.000 2.094 368 N HA -0.142 4.605 4.740 0.010 0.000 0.191 368 N C 1.980 177.469 175.510 -0.035 0.000 1.023 368 N CA 1.227 54.164 53.050 -0.189 0.000 0.857 368 N CB -0.320 37.779 38.487 -0.647 0.000 1.013 368 N HN 0.194 nan 8.380 nan 0.000 0.426 369 L N -0.539 120.595 121.223 -0.150 0.000 2.249 369 L HA 0.050 4.396 4.340 0.010 0.000 0.207 369 L C 1.519 178.428 176.870 0.065 0.000 1.090 369 L CA 0.530 55.376 54.840 0.009 0.000 0.802 369 L CB 0.102 42.135 42.059 -0.043 0.000 0.947 369 L HN 0.178 nan 8.230 nan 0.000 0.453 370 C N -1.484 117.807 119.300 -0.015 0.000 3.065 370 C HA 0.165 4.631 4.460 0.010 0.000 0.285 370 C C 0.826 175.784 174.990 -0.053 0.000 1.257 370 C CA -0.983 58.028 59.018 -0.011 0.000 1.691 370 C CB -0.390 27.331 27.740 -0.032 0.000 2.089 370 C HN 0.315 nan 8.230 nan 0.000 0.630 371 D N 2.090 122.420 120.400 -0.116 0.000 2.390 371 D HA 0.059 4.705 4.640 0.010 0.000 0.236 371 D C -1.451 174.747 176.300 -0.170 0.000 1.189 371 D CA -0.900 52.967 54.000 -0.222 0.000 0.887 371 D CB 0.542 41.063 40.800 -0.464 0.000 1.198 371 D HN 0.106 nan 8.370 nan 0.000 0.444 372 P HA -0.081 nan 4.420 nan 0.000 0.217 372 P C 0.670 177.985 177.300 0.025 0.000 1.154 372 P CA 1.095 64.201 63.100 0.011 0.000 0.841 372 P CB 0.012 31.772 31.700 0.100 0.000 0.788 373 H N -2.148 116.930 119.070 0.013 0.000 2.536 373 H HA 0.314 4.876 4.556 0.010 0.000 0.276 373 H C 0.824 176.154 175.328 0.003 0.000 1.019 373 H CA 0.121 56.173 56.048 0.006 0.000 1.159 373 H CB -0.073 29.693 29.762 0.006 0.000 1.373 373 H HN 0.001 nan 8.280 nan 0.000 0.584 374 R N -0.176 120.244 120.500 -0.133 0.000 3.006 374 R HA 0.169 4.515 4.340 0.010 0.000 0.150 374 R C 1.278 177.535 176.300 -0.070 0.000 1.285 374 R CA -0.758 55.299 56.100 -0.072 0.000 0.813 374 R CB -0.837 29.451 30.300 -0.020 0.000 1.582 374 R HN 0.090 nan 8.270 nan 0.000 0.441 375 Y N 1.577 121.907 120.300 0.049 0.000 2.274 375 Y HA -0.091 4.465 4.550 0.010 0.000 0.290 375 Y C 0.889 176.821 175.900 0.054 0.000 1.145 375 Y CA 1.618 59.763 58.100 0.075 0.000 1.203 375 Y CB -0.225 38.327 38.460 0.154 0.000 0.984 375 Y HN 0.551 nan 8.280 nan 0.000 0.533 376 N N 0.495 119.285 118.700 0.150 0.000 2.740 376 N HA -0.225 4.521 4.740 0.010 0.000 0.248 376 N C 0.576 176.165 175.510 0.131 0.000 1.062 376 N CA 0.373 53.483 53.050 0.101 0.000 0.704 376 N CB -1.122 37.405 38.487 0.066 0.000 0.968 376 N HN 0.596 nan 8.380 nan 0.000 0.547 377 I N -2.891 117.775 120.570 0.160 0.000 3.646 377 I HA -0.022 4.154 4.170 0.010 0.000 0.301 377 I C 1.734 177.936 176.117 0.142 0.000 1.276 377 I CA -0.133 61.256 61.300 0.147 0.000 1.254 377 I CB -0.025 38.069 38.000 0.155 0.000 1.020 377 I HN 0.082 nan 8.210 nan 0.000 0.473 378 L N 1.565 122.881 121.223 0.155 0.000 1.989 378 L HA -0.199 4.148 4.340 0.010 0.000 0.211 378 L C 2.585 179.647 176.870 0.320 0.000 1.071 378 L CA 2.074 57.038 54.840 0.207 0.000 0.749 378 L CB -0.899 41.253 42.059 0.155 0.000 0.890 378 L HN 0.464 nan 8.230 nan 0.000 0.431 379 E N -0.853 119.537 120.200 0.317 0.000 2.038 379 E HA -0.248 4.108 4.350 0.010 0.000 0.195 379 E C 1.778 178.417 176.600 0.065 0.000 1.000 379 E CA 1.492 58.014 56.400 0.203 0.000 0.803 379 E CB 0.006 29.766 29.700 0.099 0.000 0.750 379 E HN 0.498 nan 8.360 nan 0.000 0.448 380 D N 0.122 120.557 120.400 0.059 0.000 2.137 380 D HA -0.194 4.452 4.640 0.010 0.000 0.189 380 D C 2.092 178.387 176.300 -0.008 0.000 0.998 380 D CA 1.494 55.498 54.000 0.007 0.000 0.839 380 D CB -0.553 40.262 40.800 0.025 0.000 0.962 380 D HN 0.129 nan 8.370 nan 0.000 0.446 381 V N 1.524 121.474 119.914 0.060 0.000 2.392 381 V HA -0.249 3.878 4.120 0.010 0.000 0.249 381 V C 2.538 178.700 176.094 0.114 0.000 1.059 381 V CA 1.767 64.136 62.300 0.115 0.000 1.051 381 V CB -0.798 31.146 31.823 0.201 0.000 0.658 381 V HN 0.212 nan 8.190 nan 0.000 0.455 382 A N -0.280 122.625 122.820 0.142 0.000 1.902 382 A HA -0.168 4.158 4.320 0.010 0.000 0.217 382 A C 2.391 179.953 177.584 -0.037 0.000 1.181 382 A CA 2.076 54.198 52.037 0.142 0.000 0.623 382 A CB -0.683 18.481 19.000 0.273 0.000 0.818 382 A HN 0.342 nan 8.150 nan 0.000 0.443 383 V N -0.635 119.210 119.914 -0.116 0.000 2.407 383 V HA -0.321 3.805 4.120 0.010 0.000 0.248 383 V C 2.582 178.518 176.094 -0.263 0.000 1.055 383 V CA 2.026 64.215 62.300 -0.185 0.000 1.049 383 V CB -1.025 30.693 31.823 -0.174 0.000 0.662 383 V HN 0.729 nan 8.190 nan 0.000 0.455 384 C N -0.594 118.482 119.300 -0.373 0.000 2.432 384 C HA -0.069 4.397 4.460 0.010 0.000 0.280 384 C C 2.510 177.044 174.990 -0.759 0.000 1.353 384 C CA 0.699 59.237 59.018 -0.799 0.000 1.766 384 C CB -1.051 25.888 27.740 -1.336 0.000 1.924 384 C HN 0.519 nan 8.230 nan 0.000 0.509 385 M N 0.304 119.728 119.600 -0.294 0.000 2.561 385 M HA 0.055 4.541 4.480 0.010 0.000 0.238 385 M C 0.500 176.771 176.300 -0.048 0.000 1.131 385 M CA 0.697 55.981 55.300 -0.026 0.000 1.046 385 M CB -0.346 32.348 32.600 0.157 0.000 1.532 385 M HN 0.245 nan 8.290 nan 0.000 0.497 386 D N 1.494 121.819 120.400 -0.125 0.000 2.723 386 D HA -0.158 4.488 4.640 0.010 0.000 0.236 386 D C -1.010 175.258 176.300 -0.053 0.000 1.138 386 D CA 0.512 54.454 54.000 -0.098 0.000 0.676 386 D CB -0.944 39.809 40.800 -0.079 0.000 1.069 386 D HN 0.317 nan 8.370 nan 0.000 0.430 387 L N -0.011 121.183 121.223 -0.048 0.000 2.379 387 L HA 0.378 4.725 4.340 0.010 0.000 0.269 387 L C 0.864 177.677 176.870 -0.096 0.000 1.084 387 L CA -0.839 53.996 54.840 -0.009 0.000 0.802 387 L CB 0.953 43.069 42.059 0.095 0.000 1.175 387 L HN -0.014 nan 8.230 nan 0.000 0.448 388 D N 0.506 120.872 120.400 -0.056 0.000 2.508 388 D HA 0.005 4.651 4.640 0.010 0.000 0.224 388 D C 1.096 177.229 176.300 -0.278 0.000 1.171 388 D CA -0.216 53.714 54.000 -0.116 0.000 1.006 388 D CB 0.445 41.229 40.800 -0.025 0.000 1.073 388 D HN 0.558 nan 8.370 nan 0.000 0.513 389 T N 0.021 114.193 114.554 -0.637 0.000 3.361 389 T HA 0.070 4.426 4.350 0.010 0.000 0.251 389 T C 1.473 175.757 174.700 -0.693 0.000 1.131 389 T CA 0.059 61.270 62.100 -1.482 0.000 1.001 389 T CB -0.053 67.772 68.868 -1.739 0.000 1.003 389 T HN 0.231 nan 8.240 nan 0.000 0.558 390 R N 0.152 120.472 120.500 -0.299 0.000 2.140 390 R HA 0.157 4.503 4.340 0.010 0.000 0.213 390 R C 0.967 177.274 176.300 0.012 0.000 1.059 390 R CA 0.606 56.636 56.100 -0.117 0.000 1.000 390 R CB 0.136 30.384 30.300 -0.086 0.000 0.910 390 R HN 0.344 nan 8.270 nan 0.000 0.455 391 T N -0.714 113.885 114.554 0.074 0.000 2.863 391 T HA 0.137 4.493 4.350 0.010 0.000 0.285 391 T C 1.203 176.079 174.700 0.293 0.000 1.009 391 T CA -0.571 61.619 62.100 0.149 0.000 0.989 391 T CB 1.863 70.787 68.868 0.093 0.000 1.004 391 T HN 0.248 nan 8.240 nan 0.000 0.455 392 T N 0.872 115.562 114.554 0.225 0.000 2.737 392 T HA -0.099 4.257 4.350 0.010 0.000 0.265 392 T C 2.111 176.876 174.700 0.108 0.000 1.038 392 T CA 1.550 63.753 62.100 0.172 0.000 1.144 392 T CB -0.880 68.034 68.868 0.077 0.000 0.866 392 T HN 0.682 nan 8.240 nan 0.000 0.434 393 S N 2.224 117.978 115.700 0.090 0.000 2.571 393 S HA -0.099 4.378 4.470 0.010 0.000 0.245 393 S C 2.069 176.718 174.600 0.080 0.000 0.976 393 S CA 0.958 59.196 58.200 0.064 0.000 0.954 393 S CB -1.006 62.225 63.200 0.051 0.000 0.756 393 S HN 0.797 nan 8.310 nan 0.000 0.535 394 S N 1.427 117.210 115.700 0.138 0.000 2.501 394 S HA 0.225 4.702 4.470 0.010 0.000 0.220 394 S C 1.011 175.694 174.600 0.138 0.000 0.997 394 S CA 0.267 58.557 58.200 0.150 0.000 0.919 394 S CB -0.834 62.492 63.200 0.209 0.000 0.778 394 S HN 0.628 nan 8.310 nan 0.000 0.523 395 L N 0.742 122.018 121.223 0.089 0.000 4.089 395 L HA -0.172 4.174 4.340 0.010 0.000 0.408 395 L C 1.655 178.532 176.870 0.012 0.000 1.184 395 L CA 0.683 55.517 54.840 -0.011 0.000 0.947 395 L CB -2.588 39.474 42.059 0.005 0.000 2.066 395 L HN 0.728 nan 8.230 nan 0.000 0.851 396 W N 0.249 121.561 121.300 0.020 0.000 2.321 396 W HA -0.219 4.447 4.660 0.010 0.000 0.306 396 W C 1.782 178.319 176.519 0.029 0.000 1.217 396 W CA 1.549 58.909 57.345 0.024 0.000 1.257 396 W CB -0.848 28.622 29.460 0.016 0.000 1.145 396 W HN 0.260 nan 8.180 nan 0.000 0.509 397 K N 1.057 121.005 120.400 -0.752 0.000 2.009 397 K HA -0.189 4.137 4.320 0.010 0.000 0.210 397 K C 1.590 178.044 176.600 -0.244 0.000 1.049 397 K CA 2.531 58.418 56.287 -0.666 0.000 0.929 397 K CB -0.437 31.527 32.500 -0.894 0.000 0.714 397 K HN 0.034 nan 8.250 nan 0.000 0.440 398 D N 0.381 120.662 120.400 -0.198 0.000 2.144 398 D HA -0.134 4.512 4.640 0.010 0.000 0.199 398 D C 1.630 177.920 176.300 -0.016 0.000 0.984 398 D CA 1.206 55.151 54.000 -0.092 0.000 0.834 398 D CB 0.056 40.814 40.800 -0.071 0.000 0.955 398 D HN 0.137 nan 8.370 nan 0.000 0.465 399 K N 0.400 120.815 120.400 0.025 0.000 2.002 399 K HA -0.032 4.294 4.320 0.010 0.000 0.209 399 K C 2.224 178.891 176.600 0.112 0.000 1.048 399 K CA 1.203 57.539 56.287 0.082 0.000 0.930 399 K CB -0.178 32.395 32.500 0.120 0.000 0.714 399 K HN 0.091 nan 8.250 nan 0.000 0.438 400 A N 1.439 124.345 122.820 0.143 0.000 1.877 400 A HA -0.123 4.203 4.320 0.010 0.000 0.216 400 A C 2.375 180.047 177.584 0.145 0.000 1.186 400 A CA 1.871 54.019 52.037 0.185 0.000 0.620 400 A CB -0.872 18.269 19.000 0.235 0.000 0.822 400 A HN 0.355 nan 8.150 nan 0.000 0.443 401 A N -0.548 122.315 122.820 0.072 0.000 1.958 401 A HA -0.117 4.209 4.320 0.010 0.000 0.221 401 A C 2.254 179.862 177.584 0.040 0.000 1.178 401 A CA 2.124 54.179 52.037 0.030 0.000 0.642 401 A CB -1.016 17.961 19.000 -0.039 0.000 0.816 401 A HN 0.430 nan 8.150 nan 0.000 0.453 402 V N -0.010 119.936 119.914 0.053 0.000 2.307 402 V HA -0.190 3.936 4.120 0.010 0.000 0.245 402 V C 2.597 178.750 176.094 0.099 0.000 1.045 402 V CA 2.110 64.449 62.300 0.065 0.000 1.024 402 V CB -0.678 31.189 31.823 0.072 0.000 0.651 402 V HN 0.523 nan 8.190 nan 0.000 0.449 403 E N 0.044 120.332 120.200 0.148 0.000 2.077 403 E HA -0.170 4.186 4.350 0.010 0.000 0.193 403 E C 2.115 178.822 176.600 0.179 0.000 0.989 403 E CA 1.329 57.858 56.400 0.216 0.000 0.800 403 E CB -0.400 29.420 29.700 0.200 0.000 0.746 403 E HN 0.581 nan 8.360 nan 0.000 0.452 404 I N 1.709 122.412 120.570 0.222 0.000 2.127 404 I HA -0.310 3.867 4.170 0.010 0.000 0.241 404 I C 2.193 178.330 176.117 0.033 0.000 1.075 404 I CA 1.061 62.497 61.300 0.227 0.000 1.334 404 I CB -0.394 37.761 38.000 0.258 0.000 1.040 404 I HN 0.093 nan 8.210 nan 0.000 0.405 405 N N 0.716 119.424 118.700 0.014 0.000 2.069 405 N HA -0.209 4.537 4.740 0.010 0.000 0.191 405 N C 1.940 177.424 175.510 -0.044 0.000 1.031 405 N CA 1.388 54.418 53.050 -0.034 0.000 0.852 405 N CB -0.374 38.101 38.487 -0.021 0.000 1.018 405 N HN 0.191 nan 8.380 nan 0.000 0.423 406 L N 1.630 122.832 121.223 -0.035 0.000 2.042 406 L HA -0.116 4.230 4.340 0.010 0.000 0.210 406 L C 2.238 178.998 176.870 -0.184 0.000 1.076 406 L CA 1.607 56.391 54.840 -0.093 0.000 0.749 406 L CB -0.875 41.116 42.059 -0.114 0.000 0.893 406 L HN 0.103 nan 8.230 nan 0.000 0.432 407 A N -1.548 121.105 122.820 -0.278 0.000 1.972 407 A HA -0.109 4.217 4.320 0.010 0.000 0.219 407 A C 2.261 179.746 177.584 -0.164 0.000 1.169 407 A CA 1.721 53.516 52.037 -0.405 0.000 0.635 407 A CB -0.906 17.478 19.000 -1.026 0.000 0.810 407 A HN 0.317 nan 8.150 nan 0.000 0.446 408 V N -0.006 119.851 119.914 -0.095 0.000 2.307 408 V HA -0.222 3.904 4.120 0.010 0.000 0.245 408 V C 2.542 178.666 176.094 0.050 0.000 1.045 408 V CA 1.759 64.059 62.300 0.001 0.000 1.024 408 V CB -0.691 31.054 31.823 -0.130 0.000 0.651 408 V HN 0.568 nan 8.190 nan 0.000 0.449 409 L N -0.489 120.717 121.223 -0.030 0.000 1.970 409 L HA -0.254 4.092 4.340 0.010 0.000 0.212 409 L C 2.648 179.548 176.870 0.050 0.000 1.071 409 L CA 2.429 57.265 54.840 -0.006 0.000 0.751 409 L CB -0.898 41.152 42.059 -0.016 0.000 0.889 409 L HN 0.471 nan 8.230 nan 0.000 0.432 410 H N -0.037 118.984 119.070 -0.081 0.000 2.289 410 H HA -0.194 4.368 4.556 0.011 0.000 0.294 410 H C 2.354 177.653 175.328 -0.047 0.000 1.095 410 H CA 2.229 58.217 56.048 -0.100 0.000 1.256 410 H CB -0.190 29.445 29.762 -0.211 0.000 1.359 410 H HN 0.184 nan 8.280 nan 0.000 0.487 411 S N -0.445 115.146 115.700 -0.181 0.000 2.370 411 S HA -0.166 4.310 4.470 0.010 0.000 0.226 411 S C 2.066 176.565 174.600 -0.168 0.000 1.033 411 S CA 1.408 59.478 58.200 -0.216 0.000 1.011 411 S CB -0.583 62.580 63.200 -0.062 0.000 0.852 411 S HN 0.380 nan 8.310 nan 0.000 0.457 412 F N 1.783 121.640 119.950 -0.156 0.000 2.113 412 F HA -0.131 4.401 4.527 0.009 0.000 0.297 412 F C 2.799 178.525 175.800 -0.122 0.000 1.103 412 F CA 1.260 59.199 58.000 -0.101 0.000 1.248 412 F CB -0.353 38.613 39.000 -0.057 0.000 0.999 412 F HN 0.191 nan 8.300 nan 0.000 0.475 413 Q N 0.123 119.943 119.800 0.034 0.000 2.050 413 Q HA -0.226 4.120 4.340 0.010 0.000 0.202 413 Q C 2.302 178.229 176.000 -0.121 0.000 0.980 413 Q CA 1.735 57.512 55.803 -0.043 0.000 0.840 413 Q CB -0.452 28.257 28.738 -0.047 0.000 0.898 413 Q HN 0.503 nan 8.270 nan 0.000 0.424 414 L N 0.389 121.468 121.223 -0.241 0.000 1.971 414 L HA -0.198 4.148 4.340 0.010 0.000 0.215 414 L C 2.034 178.803 176.870 -0.168 0.000 1.072 414 L CA 1.746 56.435 54.840 -0.252 0.000 0.758 414 L CB -0.375 41.436 42.059 -0.415 0.000 0.889 414 L HN 0.190 nan 8.230 nan 0.000 0.433 415 A N -0.797 121.913 122.820 -0.183 0.000 2.239 415 A HA -0.081 4.245 4.320 0.010 0.000 0.209 415 A C 1.055 178.565 177.584 -0.123 0.000 1.171 415 A CA 0.670 52.611 52.037 -0.161 0.000 0.768 415 A CB -0.529 18.337 19.000 -0.224 0.000 0.790 415 A HN 0.621 nan 8.150 nan 0.000 0.478 416 K N -1.386 118.955 120.400 -0.098 0.000 3.096 416 K HA -0.130 4.196 4.320 0.010 0.000 0.266 416 K C -0.631 175.940 176.600 -0.049 0.000 1.043 416 K CA 0.607 56.855 56.287 -0.066 0.000 0.758 416 K CB -2.145 30.317 32.500 -0.063 0.000 1.260 416 K HN 0.264 nan 8.250 nan 0.000 0.481 417 V N 0.825 120.725 119.914 -0.024 0.000 2.547 417 V HA 0.186 4.312 4.120 0.010 0.000 0.299 417 V C 0.870 177.050 176.094 0.144 0.000 1.040 417 V CA -0.650 61.677 62.300 0.045 0.000 0.913 417 V CB 2.022 33.832 31.823 -0.022 0.000 0.992 417 V HN 0.228 nan 8.190 nan 0.000 0.449 418 T N 5.765 120.364 114.554 0.075 0.000 2.916 418 T HA 0.520 4.876 4.350 0.010 0.000 0.303 418 T C -0.291 174.440 174.700 0.052 0.000 1.025 418 T CA 0.629 62.684 62.100 -0.076 0.000 1.142 418 T CB 0.149 68.803 68.868 -0.357 0.000 0.947 418 T HN 0.541 nan 8.240 nan 0.000 0.544 419 I N 2.191 122.730 120.570 -0.051 0.000 2.947 419 I HA 0.590 4.766 4.170 0.010 0.000 0.301 419 I C -1.732 174.399 176.117 0.023 0.000 1.453 419 I CA -0.899 60.411 61.300 0.016 0.000 0.984 419 I CB 1.949 39.861 38.000 -0.145 0.000 1.333 419 I HN 0.422 nan 8.210 nan 0.000 0.475 420 V N 5.167 125.157 119.914 0.127 0.000 2.623 420 V HA 0.425 4.552 4.120 0.010 0.000 0.304 420 V C -1.036 175.105 176.094 0.079 0.000 1.054 420 V CA -0.309 62.070 62.300 0.131 0.000 0.882 420 V CB 2.059 34.051 31.823 0.282 0.000 1.002 420 V HN 0.877 nan 8.190 nan 0.000 0.424 421 D N 4.324 124.744 120.400 0.034 0.000 2.363 421 D HA 0.098 4.744 4.640 0.010 0.000 0.240 421 D C 1.325 177.614 176.300 -0.019 0.000 1.236 421 D CA 0.325 54.328 54.000 0.005 0.000 0.927 421 D CB 0.349 41.115 40.800 -0.058 0.000 1.150 421 D HN 0.744 nan 8.370 nan 0.000 0.458 422 H N -0.846 118.156 119.070 -0.113 0.000 2.521 422 H HA -0.109 4.453 4.556 0.010 0.000 0.286 422 H C 0.962 176.179 175.328 -0.184 0.000 1.034 422 H CA 1.169 57.110 56.048 -0.179 0.000 1.278 422 H CB -0.491 29.107 29.762 -0.274 0.000 1.386 422 H HN 0.497 nan 8.280 nan 0.000 0.567 423 H N 1.196 120.077 119.070 -0.315 0.000 2.294 423 H HA 0.172 4.734 4.556 0.010 0.000 0.306 423 H C 2.560 177.865 175.328 -0.038 0.000 1.065 423 H CA 1.289 57.240 56.048 -0.161 0.000 1.343 423 H CB -0.382 29.247 29.762 -0.222 0.000 1.396 423 H HN 0.459 nan 8.280 nan 0.000 0.506 424 A N 1.669 124.546 122.820 0.095 0.000 1.883 424 A HA -0.175 4.151 4.320 0.010 0.000 0.217 424 A C 2.701 180.352 177.584 0.111 0.000 1.186 424 A CA 2.208 54.299 52.037 0.091 0.000 0.624 424 A CB -1.064 17.981 19.000 0.075 0.000 0.822 424 A HN 0.454 nan 8.150 nan 0.000 0.444 425 A N -0.247 122.634 122.820 0.102 0.000 1.859 425 A HA -0.216 4.110 4.320 0.010 0.000 0.217 425 A C 2.506 180.171 177.584 0.135 0.000 1.198 425 A CA 3.266 55.375 52.037 0.119 0.000 0.629 425 A CB -1.696 17.356 19.000 0.087 0.000 0.830 425 A HN 0.864 nan 8.150 nan 0.000 0.446 426 T N -2.428 112.193 114.554 0.112 0.000 2.746 426 T HA -0.117 4.239 4.350 0.010 0.000 0.267 426 T C 1.702 176.531 174.700 0.216 0.000 1.039 426 T CA 1.489 63.684 62.100 0.159 0.000 1.142 426 T CB -0.971 67.965 68.868 0.113 0.000 0.866 426 T HN 0.086 nan 8.240 nan 0.000 0.444 427 V N 2.914 122.929 119.914 0.167 0.000 2.324 427 V HA -0.201 3.925 4.120 0.010 0.000 0.250 427 V C 3.184 179.371 176.094 0.154 0.000 1.060 427 V CA 2.253 64.643 62.300 0.149 0.000 1.042 427 V CB -1.074 30.818 31.823 0.116 0.000 0.650 427 V HN 0.828 nan 8.190 nan 0.000 0.450 428 S N -0.739 115.062 115.700 0.168 0.000 2.474 428 S HA -0.159 4.318 4.470 0.010 0.000 0.235 428 S C 1.825 176.558 174.600 0.222 0.000 0.997 428 S CA 1.240 59.542 58.200 0.169 0.000 0.949 428 S CB -0.595 62.707 63.200 0.171 0.000 0.766 428 S HN 0.543 nan 8.310 nan 0.000 0.517 429 F N 1.680 121.689 119.950 0.098 0.000 2.512 429 F HA 0.311 4.844 4.527 0.010 0.000 0.296 429 F C 1.992 177.877 175.800 0.140 0.000 1.110 429 F CA 0.507 58.577 58.000 0.116 0.000 1.446 429 F CB -0.212 38.834 39.000 0.077 0.000 1.092 429 F HN 0.104 nan 8.300 nan 0.000 0.554 430 M N 0.007 119.655 119.600 0.080 0.000 2.156 430 M HA -0.101 4.385 4.480 0.010 0.000 0.264 430 M C 2.195 178.459 176.300 -0.060 0.000 1.067 430 M CA 1.281 56.573 55.300 -0.013 0.000 1.131 430 M CB -1.195 31.452 32.600 0.078 0.000 1.368 430 M HN 0.021 nan 8.290 nan 0.000 0.416 431 K N -0.084 120.321 120.400 0.008 0.000 2.026 431 K HA -0.212 4.115 4.320 0.010 0.000 0.208 431 K C 2.026 178.613 176.600 -0.022 0.000 1.048 431 K CA 1.845 58.136 56.287 0.008 0.000 0.929 431 K CB -0.719 31.811 32.500 0.051 0.000 0.713 431 K HN 0.382 nan 8.250 nan 0.000 0.439 432 H N 0.105 119.104 119.070 -0.119 0.000 2.319 432 H HA -0.055 4.507 4.556 0.010 0.000 0.299 432 H C 1.756 176.942 175.328 -0.237 0.000 1.092 432 H CA 2.320 58.278 56.048 -0.149 0.000 1.302 432 H CB -0.242 29.418 29.762 -0.170 0.000 1.373 432 H HN 0.173 nan 8.280 nan 0.000 0.497 433 L N -0.265 120.690 121.223 -0.446 0.000 2.012 433 L HA -0.185 4.162 4.340 0.010 0.000 0.210 433 L C 2.352 179.065 176.870 -0.262 0.000 1.073 433 L CA 1.933 56.522 54.840 -0.419 0.000 0.748 433 L CB -0.563 41.285 42.059 -0.352 0.000 0.891 433 L HN 0.404 nan 8.230 nan 0.000 0.431 434 D N -0.164 120.131 120.400 -0.176 0.000 2.117 434 D HA -0.184 4.462 4.640 0.010 0.000 0.197 434 D C 1.875 178.103 176.300 -0.119 0.000 0.987 434 D CA 1.210 55.143 54.000 -0.112 0.000 0.829 434 D CB 0.116 40.877 40.800 -0.065 0.000 0.961 434 D HN 0.170 nan 8.370 nan 0.000 0.460 435 N N 0.556 119.172 118.700 -0.139 0.000 2.039 435 N HA -0.132 4.614 4.740 0.010 0.000 0.193 435 N C 1.645 177.067 175.510 -0.148 0.000 1.044 435 N CA 1.004 53.988 53.050 -0.110 0.000 0.847 435 N CB -0.452 37.994 38.487 -0.068 0.000 1.030 435 N HN 0.273 nan 8.380 nan 0.000 0.422 436 E N 0.667 120.695 120.200 -0.287 0.000 2.209 436 E HA -0.195 4.161 4.350 0.010 0.000 0.196 436 E C 1.847 178.342 176.600 -0.176 0.000 0.993 436 E CA 0.663 56.895 56.400 -0.280 0.000 0.819 436 E CB -0.118 29.296 29.700 -0.477 0.000 0.745 436 E HN 0.355 nan 8.360 nan 0.000 0.477 437 Q N 1.460 121.166 119.800 -0.157 0.000 2.050 437 Q HA -0.116 4.230 4.340 0.010 0.000 0.202 437 Q C 1.724 177.676 176.000 -0.080 0.000 0.980 437 Q CA 1.672 57.414 55.803 -0.102 0.000 0.840 437 Q CB 0.004 28.690 28.738 -0.087 0.000 0.898 437 Q HN 0.135 nan 8.270 nan 0.000 0.424 438 K N -0.853 119.503 120.400 -0.074 0.000 2.288 438 K HA 0.064 4.390 4.320 0.010 0.000 0.201 438 K C 1.782 178.353 176.600 -0.049 0.000 1.048 438 K CA 0.830 57.084 56.287 -0.054 0.000 0.956 438 K CB 0.066 32.541 32.500 -0.042 0.000 0.746 438 K HN 0.238 nan 8.250 nan 0.000 0.461 439 A N 1.045 123.833 122.820 -0.054 0.000 1.997 439 A HA 0.042 4.368 4.320 0.010 0.000 0.212 439 A C 1.756 179.311 177.584 -0.048 0.000 1.178 439 A CA 0.593 52.608 52.037 -0.037 0.000 0.698 439 A CB 0.198 19.190 19.000 -0.012 0.000 0.842 439 A HN 0.112 nan 8.150 nan 0.000 0.458 440 R N -2.574 117.884 120.500 -0.070 0.000 2.556 440 R HA 0.264 4.610 4.340 0.010 0.000 0.276 440 R C 0.861 177.117 176.300 -0.075 0.000 0.931 440 R CA 0.600 56.660 56.100 -0.066 0.000 1.061 440 R CB 0.902 31.160 30.300 -0.071 0.000 1.432 440 R HN 0.671 nan 8.270 nan 0.000 0.547 441 G N 0.685 109.436 108.800 -0.083 0.000 2.144 441 G HA2 -0.135 3.831 3.960 0.010 0.000 0.218 441 G HA3 -0.135 3.831 3.960 0.010 0.000 0.218 441 G C 0.208 175.067 174.900 -0.068 0.000 0.988 441 G CA -0.171 44.869 45.100 -0.099 0.000 0.659 441 G HN 0.726 nan 8.290 nan 0.000 0.522 442 G N -2.222 106.551 108.800 -0.045 0.000 2.341 442 G HA2 0.537 4.503 3.960 0.010 0.000 0.293 442 G HA3 0.537 4.503 3.960 0.010 0.000 0.293 442 G C -0.921 173.982 174.900 0.006 0.000 1.298 442 G CA 0.429 45.533 45.100 0.006 0.000 0.868 442 G HN 1.900 nan 8.290 nan 0.000 0.540 443 C N 1.923 121.257 119.300 0.057 0.000 2.817 443 C HA 0.724 5.190 4.460 0.010 0.000 0.385 443 C C -2.536 172.456 174.990 0.003 0.000 1.050 443 C CA -1.126 57.893 59.018 0.002 0.000 1.245 443 C CB 1.369 29.051 27.740 -0.097 0.000 1.706 443 C HN 0.716 nan 8.230 nan 0.000 0.488 444 P HA 0.412 nan 4.420 nan 0.000 0.271 444 P C -0.704 176.487 177.300 -0.182 0.000 1.226 444 P CA 0.542 63.284 63.100 -0.596 0.000 0.765 444 P CB 1.086 32.141 31.700 -1.075 0.000 0.835 445 A N 2.816 125.597 122.820 -0.065 0.000 2.488 445 A HA 0.388 4.714 4.320 0.010 0.000 0.298 445 A C -0.980 176.656 177.584 0.088 0.000 1.044 445 A CA -0.593 51.493 52.037 0.083 0.000 0.693 445 A CB 1.269 20.442 19.000 0.289 0.000 1.272 445 A HN 0.440 nan 8.150 nan 0.000 0.402 446 D N 2.006 122.445 120.400 0.063 0.000 2.428 446 D HA 0.128 4.774 4.640 0.010 0.000 0.221 446 D C 0.810 177.229 176.300 0.197 0.000 1.123 446 D CA -0.356 53.712 54.000 0.113 0.000 0.869 446 D CB 0.354 41.166 40.800 0.020 0.000 1.032 446 D HN 0.597 nan 8.370 nan 0.000 0.506 447 W N 4.176 125.520 121.300 0.074 0.000 2.304 447 W HA -0.315 4.351 4.660 0.011 0.000 0.315 447 W C 2.044 178.599 176.519 0.059 0.000 1.233 447 W CA 2.473 59.849 57.345 0.052 0.000 1.261 447 W CB -0.095 29.371 29.460 0.009 0.000 1.150 447 W HN 0.568 nan 8.180 nan 0.000 0.494 448 A N -1.540 121.505 122.820 0.374 0.000 2.024 448 A HA -0.204 4.122 4.320 0.010 0.000 0.220 448 A C 1.512 179.134 177.584 0.063 0.000 1.164 448 A CA 1.651 53.832 52.037 0.240 0.000 0.643 448 A CB -1.263 17.927 19.000 0.315 0.000 0.806 448 A HN 0.526 nan 8.150 nan 0.000 0.451 449 W N -0.925 120.323 121.300 -0.085 0.000 2.704 449 W HA 0.193 4.859 4.660 0.010 0.000 0.266 449 W C 1.821 178.209 176.519 -0.219 0.000 1.266 449 W CA -0.058 57.217 57.345 -0.118 0.000 1.377 449 W CB 0.037 29.456 29.460 -0.067 0.000 1.082 449 W HN 0.145 nan 8.180 nan 0.000 0.608 450 I N -0.319 120.188 120.570 -0.104 0.000 2.333 450 I HA -0.059 4.117 4.170 0.010 0.000 0.246 450 I C 0.712 176.616 176.117 -0.355 0.000 1.106 450 I CA 0.725 61.840 61.300 -0.308 0.000 1.411 450 I CB -1.503 36.259 38.000 -0.397 0.000 1.082 450 I HN -0.428 nan 8.210 nan 0.000 0.420 451 V N 3.982 123.593 119.914 -0.505 0.000 2.529 451 V HA 0.063 4.189 4.120 0.010 0.000 0.292 451 V C -1.904 174.001 176.094 -0.315 0.000 1.028 451 V CA -0.990 61.004 62.300 -0.510 0.000 1.074 451 V CB 0.051 31.305 31.823 -0.948 0.000 0.958 451 V HN 0.132 nan 8.190 nan 0.000 0.481 452 P HA 0.127 nan 4.420 nan 0.000 0.268 452 P C -2.018 175.150 177.300 -0.221 0.000 1.208 452 P CA -0.955 62.018 63.100 -0.213 0.000 0.777 452 P CB 0.010 31.595 31.700 -0.191 0.000 0.875 453 P HA -0.041 nan 4.420 nan 0.000 0.225 453 P C 0.184 177.363 177.300 -0.202 0.000 1.148 453 P CA 1.231 64.201 63.100 -0.216 0.000 0.779 453 P CB -0.115 31.448 31.700 -0.228 0.000 0.780 454 I N -8.864 111.550 120.570 -0.260 0.000 3.191 454 I HA 0.432 4.608 4.170 0.010 0.000 0.313 454 I C 0.079 176.062 176.117 -0.223 0.000 1.193 454 I CA -1.321 59.840 61.300 -0.232 0.000 0.968 454 I CB 1.603 39.442 38.000 -0.268 0.000 1.262 454 I HN -0.460 nan 8.210 nan 0.000 0.456 455 S N 1.272 116.898 115.700 -0.123 0.000 3.295 455 S HA -0.231 4.245 4.470 0.010 0.000 0.353 455 S C 1.424 175.997 174.600 -0.044 0.000 1.155 455 S CA 1.020 59.197 58.200 -0.039 0.000 0.996 455 S CB -1.761 61.484 63.200 0.075 0.000 0.932 455 S HN 1.297 nan 8.310 nan 0.000 0.556 456 G N 2.191 110.950 108.800 -0.068 0.000 2.766 456 G HA2 -0.396 3.571 3.960 0.010 0.000 0.222 456 G HA3 -0.396 3.571 3.960 0.010 0.000 0.222 456 G C 1.379 176.187 174.900 -0.153 0.000 1.225 456 G CA 1.773 46.859 45.100 -0.022 0.000 0.784 456 G HN 1.348 nan 8.290 nan 0.000 0.631 457 S N 0.285 115.614 115.700 -0.619 0.000 2.603 457 S HA 0.235 4.711 4.470 0.010 0.000 0.229 457 S C 1.997 176.511 174.600 -0.145 0.000 0.972 457 S CA 0.673 58.271 58.200 -1.004 0.000 0.935 457 S CB -0.109 62.282 63.200 -1.349 0.000 0.769 457 S HN 0.362 nan 8.310 nan 0.000 0.536 458 L N 1.621 122.831 121.223 -0.022 0.000 2.446 458 L HA 0.146 4.492 4.340 0.010 0.000 0.219 458 L C 1.277 178.273 176.870 0.210 0.000 1.116 458 L CA 0.458 55.371 54.840 0.122 0.000 0.844 458 L CB -0.711 41.447 42.059 0.166 0.000 0.970 458 L HN 0.438 nan 8.230 nan 0.000 0.457 459 T N -3.428 111.235 114.554 0.181 0.000 2.909 459 T HA 0.253 4.609 4.350 0.010 0.000 0.286 459 T C -1.579 173.290 174.700 0.282 0.000 1.002 459 T CA -1.947 60.275 62.100 0.203 0.000 1.074 459 T CB 1.612 70.547 68.868 0.111 0.000 0.984 459 T HN -0.143 nan 8.240 nan 0.000 0.495 460 P HA -0.072 nan 4.420 nan 0.000 0.223 460 P C 1.771 179.295 177.300 0.375 0.000 1.151 460 P CA 0.853 64.176 63.100 0.370 0.000 0.787 460 P CB -0.308 31.541 31.700 0.249 0.000 0.788 461 V N -3.773 116.303 119.914 0.270 0.000 2.594 461 V HA -0.200 3.926 4.120 0.010 0.000 0.253 461 V C 2.364 178.587 176.094 0.214 0.000 1.069 461 V CA 1.141 63.578 62.300 0.229 0.000 1.082 461 V CB -2.253 29.641 31.823 0.118 0.000 0.680 461 V HN -0.105 nan 8.190 nan 0.000 0.469 462 F N 1.900 121.843 119.950 -0.011 0.000 2.095 462 F HA -0.201 4.332 4.527 0.010 0.000 0.298 462 F C 2.559 178.483 175.800 0.206 0.000 1.104 462 F CA 2.369 60.390 58.000 0.034 0.000 1.232 462 F CB -0.289 38.566 39.000 -0.243 0.000 0.987 462 F HN 0.266 nan 8.300 nan 0.000 0.475 463 H N -0.918 118.543 119.070 0.651 0.000 2.556 463 H HA 0.054 4.616 4.556 0.010 0.000 0.268 463 H C 0.337 175.934 175.328 0.447 0.000 0.996 463 H CA 0.389 56.751 56.048 0.523 0.000 1.157 463 H CB -0.316 29.703 29.762 0.428 0.000 1.355 463 H HN 0.268 nan 8.280 nan 0.000 0.597 464 Q N 1.917 122.008 119.800 0.486 0.000 2.314 464 Q HA 0.172 4.518 4.340 0.010 0.000 0.259 464 Q C -0.526 175.723 176.000 0.415 0.000 0.951 464 Q CA -0.427 55.610 55.803 0.390 0.000 0.909 464 Q CB 0.952 29.881 28.738 0.319 0.000 1.236 464 Q HN 0.255 nan 8.270 nan 0.000 0.444 465 E N 3.492 123.872 120.200 0.301 0.000 2.371 465 E HA 0.512 4.868 4.350 0.010 0.000 0.257 465 E C -0.341 176.400 176.600 0.235 0.000 1.134 465 E CA -0.150 56.382 56.400 0.220 0.000 0.919 465 E CB 0.838 30.637 29.700 0.166 0.000 1.025 465 E HN 0.695 nan 8.360 nan 0.000 0.438 466 M N -1.259 118.473 119.600 0.220 0.000 2.471 466 M HA 0.439 4.925 4.480 0.010 0.000 0.284 466 M C -1.406 175.004 176.300 0.182 0.000 1.203 466 M CA -1.108 54.324 55.300 0.220 0.000 0.915 466 M CB 1.408 34.188 32.600 0.300 0.000 1.734 466 M HN 0.067 nan 8.290 nan 0.000 0.485 467 V N 1.575 121.601 119.914 0.187 0.000 2.472 467 V HA 0.484 4.610 4.120 0.010 0.000 0.290 467 V C -0.468 175.731 176.094 0.175 0.000 1.037 467 V CA -0.426 62.010 62.300 0.227 0.000 0.908 467 V CB 1.603 33.624 31.823 0.330 0.000 0.985 467 V HN 0.958 nan 8.190 nan 0.000 0.454 468 N N 2.620 121.416 118.700 0.161 0.000 2.321 468 N HA 0.711 5.457 4.740 0.010 0.000 0.299 468 N C -1.850 173.717 175.510 0.095 0.000 1.048 468 N CA -0.459 52.583 53.050 -0.012 0.000 0.836 468 N CB 2.020 40.521 38.487 0.022 0.000 1.269 468 N HN 0.749 nan 8.380 nan 0.000 0.486 469 Y N 0.507 120.824 120.300 0.029 0.000 2.620 469 Y HA 0.421 4.977 4.550 0.010 0.000 0.331 469 Y C -1.406 174.497 175.900 0.004 0.000 1.173 469 Y CA -1.151 56.961 58.100 0.020 0.000 1.076 469 Y CB 0.437 38.913 38.460 0.028 0.000 1.336 469 Y HN 0.216 nan 8.280 nan 0.000 0.459 470 I N 4.121 124.776 120.570 0.142 0.000 2.337 470 I HA 0.347 4.523 4.170 0.010 0.000 0.291 470 I C -0.482 175.703 176.117 0.113 0.000 1.046 470 I CA -0.167 61.171 61.300 0.063 0.000 1.324 470 I CB 0.476 38.500 38.000 0.040 0.000 1.409 470 I HN 0.453 nan 8.210 nan 0.000 0.494 471 L N 5.179 126.439 121.223 0.061 0.000 2.333 471 L HA 0.588 4.935 4.340 0.010 0.000 0.269 471 L C -0.042 176.829 176.870 0.002 0.000 1.010 471 L CA -0.538 54.344 54.840 0.069 0.000 0.818 471 L CB 2.127 44.234 42.059 0.080 0.000 1.306 471 L HN 0.534 nan 8.230 nan 0.000 0.430 472 S N 1.231 116.940 115.700 0.014 0.000 2.542 472 S HA 0.649 5.126 4.470 0.010 0.000 0.293 472 S C -2.593 172.015 174.600 0.014 0.000 1.089 472 S CA -1.402 56.788 58.200 -0.017 0.000 0.961 472 S CB 1.987 65.192 63.200 0.007 0.000 1.062 472 S HN 0.234 nan 8.310 nan 0.000 0.483 473 P HA 0.382 nan 4.420 nan 0.000 0.270 473 P C -1.066 176.096 177.300 -0.230 0.000 1.216 473 P CA 0.153 63.141 63.100 -0.187 0.000 0.788 473 P CB 0.370 31.898 31.700 -0.286 0.000 0.883 474 A N 0.199 122.823 122.820 -0.327 0.000 2.544 474 A HA 0.641 4.967 4.320 0.010 0.000 0.291 474 A C -1.847 175.459 177.584 -0.464 0.000 1.055 474 A CA -0.525 51.310 52.037 -0.336 0.000 0.651 474 A CB 0.489 19.390 19.000 -0.166 0.000 1.296 474 A HN 0.301 nan 8.150 nan 0.000 0.431 475 F N 0.862 120.717 119.950 -0.159 0.000 2.427 475 F HA 0.672 5.205 4.527 0.009 0.000 0.346 475 F C 0.893 176.565 175.800 -0.213 0.000 1.120 475 F CA -0.129 57.775 58.000 -0.160 0.000 1.033 475 F CB 1.998 40.876 39.000 -0.203 0.000 1.126 475 F HN 0.522 nan 8.300 nan 0.000 0.462 476 R N 1.889 122.392 120.500 0.006 0.000 2.803 476 R HA 0.468 4.814 4.340 0.010 0.000 0.276 476 R C -1.459 174.794 176.300 -0.077 0.000 0.978 476 R CA -1.202 54.843 56.100 -0.092 0.000 0.939 476 R CB 1.697 31.983 30.300 -0.022 0.000 1.179 476 R HN 0.435 nan 8.270 nan 0.000 0.472 477 Y N 1.458 121.771 120.300 0.022 0.000 2.326 477 Y HA 0.112 4.668 4.550 0.011 0.000 0.333 477 Y C 0.558 176.452 175.900 -0.010 0.000 1.240 477 Y CA 0.031 58.133 58.100 0.004 0.000 1.365 477 Y CB 0.874 39.324 38.460 -0.017 0.000 1.289 477 Y HN 0.440 nan 8.280 nan 0.000 0.548 478 Q N 2.748 122.635 119.800 0.145 0.000 2.345 478 Q HA 0.556 4.902 4.340 0.010 0.000 0.275 478 Q C -3.057 172.911 176.000 -0.054 0.000 1.063 478 Q CA -2.340 53.483 55.803 0.034 0.000 0.819 478 Q CB 2.193 30.946 28.738 0.024 0.000 1.356 478 Q HN 0.367 nan 8.270 nan 0.000 0.418 479 P HA 0.012 nan 4.420 nan 0.000 0.266 479 P C -0.740 176.341 177.300 -0.365 0.000 1.195 479 P CA 0.078 63.049 63.100 -0.215 0.000 0.768 479 P CB 0.568 32.160 31.700 -0.180 0.000 0.838 480 D N 3.667 123.702 120.400 -0.609 0.000 2.443 480 D HA 0.028 4.674 4.640 0.010 0.000 0.239 480 D C -1.413 174.274 176.300 -1.022 0.000 1.136 480 D CA -0.692 52.641 54.000 -1.113 0.000 0.879 480 D CB 0.335 39.895 40.800 -2.066 0.000 1.195 480 D HN 0.340 nan 8.370 nan 0.000 0.443 481 P HA 0.080 nan 4.420 nan 0.000 0.246 481 P C -0.894 176.146 177.300 -0.433 0.000 1.686 481 P CA -0.100 62.685 63.100 -0.524 0.000 0.867 481 P CB -0.622 30.864 31.700 -0.356 0.000 1.733 482 W N 0.000 121.054 121.300 -0.410 0.000 2.388 482 W HA 0.000 4.666 4.660 0.010 0.000 0.303 482 W CA 0.000 57.170 57.345 -0.292 0.000 1.226 482 W CB 0.000 29.175 29.460 -0.474 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535