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 1oc7_1_A DATA FIRST_RESID 87 DATA SEQUENCE APYNGNPFEG VQLWANNYYR SEVHTLAIPQ ITDPALRAAA SAVAEVPSFQ DATA SEQUENCE WLDRNVTVDT LLVQTLSEIR EANQAGANPQ YAAQIVVYDL PDRDcAAAAS DATA SEQUENCE NGEWAIANNG VNNYKAYINR IREILISFSD VRTILVIEPD SLANMVTNMN DATA SEQUENCE VPKcSGAAST YRELTIYALK QLDLPHVAMY MDAGHAGWLG WPANIQPAAE DATA SEQUENCE LFAKIYEDAG KPRAVRGLAT NVANYNAWSV SSPPPYTSPN PNYDEKHYIE DATA SEQUENCE AFRPLLEARG FPAQFIVDQG RSGKQPTGQK EWGHWcNAIG TGFGMRPTAN DATA SEQUENCE TGHQYVDAFV WVKPGGECNG TSDTTAARYD YHcGLEDALK PAPEAGQWFN DATA SEQUENCE EYFIQLLRNA NPPF 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 87 A HA 0.000 nan 4.320 nan 0.000 0.244 87 A C 0.000 177.655 177.584 0.118 0.000 1.274 87 A CA 0.000 52.068 52.037 0.051 0.000 0.836 87 A CB 0.000 19.025 19.000 0.042 0.000 0.831 88 P HA 0.616 nan 4.420 nan 0.000 0.276 88 P C -1.244 176.128 177.300 0.120 0.000 1.261 88 P CA 0.102 63.232 63.100 0.050 0.000 0.800 88 P CB 0.387 32.069 31.700 -0.029 0.000 1.066 89 Y N -2.308 117.998 120.300 0.010 0.000 2.588 89 Y HA 0.622 5.167 4.550 -0.009 0.000 0.343 89 Y C -1.066 174.836 175.900 0.004 0.000 1.065 89 Y CA -1.287 56.817 58.100 0.006 0.000 1.038 89 Y CB 0.851 39.313 38.460 0.003 0.000 1.297 89 Y HN 0.128 nan 8.280 nan 0.000 0.467 90 N N 0.865 119.593 118.700 0.046 0.000 2.361 90 N HA 0.586 5.321 4.740 -0.008 0.000 0.302 90 N C 0.341 175.939 175.510 0.147 0.000 1.074 90 N CA 0.448 53.497 53.050 -0.002 0.000 0.850 90 N CB 1.781 40.272 38.487 0.006 0.000 1.228 90 N HN 1.289 nan 8.380 nan 0.000 0.491 91 G N 1.913 110.779 108.800 0.111 0.000 2.528 91 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.262 91 G HA3 -0.313 3.642 3.960 -0.008 0.000 0.262 91 G C -0.057 174.995 174.900 0.252 0.000 1.200 91 G CA -0.255 44.936 45.100 0.152 0.000 0.951 91 G HN 0.710 nan 8.290 nan 0.000 0.566 92 N N 2.757 121.576 118.700 0.199 0.000 2.438 92 N HA 0.279 5.014 4.740 -0.008 0.000 0.267 92 N C -0.285 175.331 175.510 0.176 0.000 1.222 92 N CA -1.245 51.936 53.050 0.219 0.000 0.930 92 N CB 1.232 39.827 38.487 0.180 0.000 1.083 92 N HN 0.260 nan 8.380 nan 0.000 0.476 93 P HA -0.083 nan 4.420 nan 0.000 0.226 93 P C 0.724 177.855 177.300 -0.281 0.000 1.153 93 P CA 0.983 63.869 63.100 -0.355 0.000 0.777 93 P CB -0.011 31.324 31.700 -0.608 0.000 0.794 94 F N -0.004 119.918 119.950 -0.047 0.000 2.710 94 F HA 0.122 4.645 4.527 -0.007 0.000 0.298 94 F C 1.350 177.131 175.800 -0.032 0.000 1.137 94 F CA 0.177 58.152 58.000 -0.040 0.000 1.444 94 F CB -0.557 38.425 39.000 -0.031 0.000 1.111 94 F HN -0.093 nan 8.300 nan 0.000 0.580 95 E N -0.168 120.112 120.200 0.133 0.000 2.313 95 E HA 0.414 4.759 4.350 -0.008 0.000 0.276 95 E C 0.981 177.604 176.600 0.039 0.000 1.031 95 E CA 0.565 57.014 56.400 0.082 0.000 0.857 95 E CB 0.739 30.489 29.700 0.083 0.000 1.040 95 E HN 0.289 nan 8.360 nan 0.000 0.408 96 G N 2.264 111.081 108.800 0.027 0.000 2.159 96 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.256 96 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.256 96 G C -0.065 174.827 174.900 -0.014 0.000 0.977 96 G CA 0.306 45.411 45.100 0.008 0.000 0.652 96 G HN 1.037 nan 8.290 nan 0.000 0.531 97 V N -3.507 116.396 119.914 -0.019 0.000 3.040 97 V HA 0.853 4.968 4.120 -0.008 0.000 0.312 97 V C 0.048 176.124 176.094 -0.030 0.000 1.115 97 V CA -1.283 60.993 62.300 -0.040 0.000 0.998 97 V CB 1.754 33.543 31.823 -0.057 0.000 1.042 97 V HN 0.291 nan 8.190 nan 0.000 0.433 98 Q N 1.269 121.025 119.800 -0.072 0.000 2.256 98 Q HA 0.649 4.984 4.340 -0.008 0.000 0.232 98 Q C -1.175 174.909 176.000 0.140 0.000 0.965 98 Q CA -0.679 55.105 55.803 -0.032 0.000 0.908 98 Q CB 1.975 30.521 28.738 -0.319 0.000 1.209 98 Q HN 0.684 nan 8.270 nan 0.000 0.489 99 L N 1.100 122.454 121.223 0.217 0.000 2.287 99 L HA 0.328 4.663 4.340 -0.008 0.000 0.287 99 L C -0.471 176.617 176.870 0.364 0.000 1.022 99 L CA -0.677 54.303 54.840 0.233 0.000 0.814 99 L CB 0.844 42.979 42.059 0.127 0.000 1.217 99 L HN 0.561 nan 8.230 nan 0.000 0.420 100 W N 4.043 125.399 121.300 0.094 0.000 2.251 100 W HA 0.365 5.020 4.660 -0.009 0.000 0.327 100 W C -0.473 175.972 176.519 -0.123 0.000 1.361 100 W CA -0.668 56.568 57.345 -0.182 0.000 1.234 100 W CB 1.003 30.302 29.460 -0.268 0.000 1.212 100 W HN 0.538 nan 8.180 nan 0.000 0.557 101 A N 6.055 128.493 122.820 -0.637 0.000 2.260 101 A HA 0.240 4.555 4.320 -0.008 0.000 0.312 101 A C -0.201 176.914 177.584 -0.782 0.000 1.321 101 A CA -0.652 51.088 52.037 -0.496 0.000 0.928 101 A CB -0.088 18.713 19.000 -0.332 0.000 1.158 101 A HN 0.719 nan 8.150 nan 0.000 0.542 102 N N 2.209 120.724 118.700 -0.307 0.000 2.467 102 N HA 0.073 4.808 4.740 -0.008 0.000 0.262 102 N C 0.390 175.914 175.510 0.023 0.000 1.234 102 N CA -0.545 52.466 53.050 -0.066 0.000 0.952 102 N CB 0.544 39.179 38.487 0.246 0.000 1.158 102 N HN 0.420 nan 8.380 nan 0.000 0.463 103 N N -0.445 118.334 118.700 0.133 0.000 2.457 103 N HA -0.129 4.606 4.740 -0.008 0.000 0.180 103 N C 0.807 176.404 175.510 0.144 0.000 1.050 103 N CA 0.465 53.575 53.050 0.100 0.000 0.906 103 N CB -0.419 38.136 38.487 0.112 0.000 0.968 103 N HN 0.636 nan 8.380 nan 0.000 0.445 104 Y N 0.687 121.046 120.300 0.099 0.000 2.089 104 Y HA -0.285 4.260 4.550 -0.008 0.000 0.282 104 Y C 2.431 178.381 175.900 0.085 0.000 1.139 104 Y CA 1.621 59.779 58.100 0.096 0.000 1.123 104 Y CB -0.683 37.865 38.460 0.145 0.000 0.980 104 Y HN 0.002 nan 8.280 nan 0.000 0.493 105 Y N 1.029 121.497 120.300 0.280 0.000 2.181 105 Y HA -0.223 4.323 4.550 -0.007 0.000 0.288 105 Y C 2.841 178.725 175.900 -0.027 0.000 1.146 105 Y CA 2.133 60.328 58.100 0.158 0.000 1.164 105 Y CB -0.507 38.106 38.460 0.255 0.000 0.982 105 Y HN 0.111 nan 8.280 nan 0.000 0.515 106 R N -0.561 119.980 120.500 0.069 0.000 2.091 106 R HA -0.160 4.175 4.340 -0.008 0.000 0.238 106 R C 2.280 178.520 176.300 -0.101 0.000 1.136 106 R CA 1.811 57.908 56.100 -0.004 0.000 0.959 106 R CB -0.400 29.907 30.300 0.012 0.000 0.856 106 R HN 0.280 nan 8.270 nan 0.000 0.437 107 S N 0.542 116.145 115.700 -0.162 0.000 2.383 107 S HA -0.114 4.351 4.470 -0.008 0.000 0.227 107 S C 1.530 175.879 174.600 -0.419 0.000 1.026 107 S CA 1.297 59.361 58.200 -0.225 0.000 0.981 107 S CB -0.094 62.978 63.200 -0.212 0.000 0.818 107 S HN 0.446 nan 8.310 nan 0.000 0.472 108 E N 0.568 120.393 120.200 -0.625 0.000 2.058 108 E HA -0.137 4.208 4.350 -0.008 0.000 0.194 108 E C 2.119 177.952 176.600 -1.277 0.000 0.997 108 E CA 1.413 57.203 56.400 -1.016 0.000 0.801 108 E CB -0.256 28.734 29.700 -1.184 0.000 0.746 108 E HN 0.270 nan 8.360 nan 0.000 0.450 109 V N 1.108 120.355 119.914 -1.110 0.000 2.261 109 V HA -0.246 3.869 4.120 -0.008 0.000 0.246 109 V C 2.178 177.876 176.094 -0.659 0.000 1.047 109 V CA 1.826 63.545 62.300 -0.967 0.000 1.015 109 V CB -0.593 30.818 31.823 -0.688 0.000 0.642 109 V HN 0.356 nan 8.190 nan 0.000 0.446 110 H N 0.240 119.071 119.070 -0.398 0.000 2.395 110 H HA -0.074 4.477 4.556 -0.008 0.000 0.299 110 H C 2.507 177.686 175.328 -0.248 0.000 1.070 110 H CA 2.117 58.013 56.048 -0.254 0.000 1.356 110 H CB -0.062 29.588 29.762 -0.186 0.000 1.401 110 H HN 0.635 nan 8.280 nan 0.000 0.524 111 T N -1.862 112.569 114.554 -0.205 0.000 3.040 111 T HA 0.114 4.459 4.350 -0.008 0.000 0.252 111 T C 2.047 176.598 174.700 -0.248 0.000 1.064 111 T CA 0.110 62.095 62.100 -0.191 0.000 1.110 111 T CB -0.153 68.609 68.868 -0.177 0.000 0.921 111 T HN 0.119 nan 8.240 nan 0.000 0.480 112 L N 0.050 121.019 121.223 -0.422 0.000 2.445 112 L HA 0.534 4.869 4.340 -0.008 0.000 0.207 112 L C 3.096 179.758 176.870 -0.347 0.000 1.053 112 L CA 0.640 55.229 54.840 -0.418 0.000 0.841 112 L CB -0.555 41.122 42.059 -0.636 0.000 1.074 112 L HN 0.288 nan 8.230 nan 0.000 0.479 113 A N 0.722 123.236 122.820 -0.509 0.000 1.844 113 A HA -0.001 4.314 4.320 -0.008 0.000 0.212 113 A C 2.153 179.701 177.584 -0.061 0.000 1.221 113 A CA 0.847 52.776 52.037 -0.181 0.000 0.607 113 A CB -0.603 18.169 19.000 -0.381 0.000 0.878 113 A HN 0.204 nan 8.150 nan 0.000 0.451 114 I N 0.349 120.833 120.570 -0.144 0.000 2.208 114 I HA -0.184 3.981 4.170 -0.008 0.000 0.245 114 I C -0.723 175.377 176.117 -0.027 0.000 1.097 114 I CA 1.424 62.683 61.300 -0.068 0.000 1.363 114 I CB -1.019 36.896 38.000 -0.143 0.000 1.051 114 I HN 0.227 nan 8.210 nan 0.000 0.413 115 P HA -0.171 nan 4.420 nan 0.000 0.221 115 P C 1.096 178.402 177.300 0.009 0.000 1.145 115 P CA 1.291 64.381 63.100 -0.017 0.000 0.795 115 P CB -0.046 31.634 31.700 -0.033 0.000 0.775 116 Q N -1.264 118.552 119.800 0.028 0.000 2.360 116 Q HA 0.163 4.498 4.340 -0.008 0.000 0.202 116 Q C 0.315 176.356 176.000 0.069 0.000 0.915 116 Q CA 0.133 55.970 55.803 0.058 0.000 0.943 116 Q CB 0.229 29.022 28.738 0.091 0.000 1.064 116 Q HN 0.326 nan 8.270 nan 0.000 0.511 117 I N 0.944 121.552 120.570 0.063 0.000 2.362 117 I HA 0.103 4.268 4.170 -0.008 0.000 0.289 117 I C 0.949 177.093 176.117 0.046 0.000 0.994 117 I CA -0.245 61.096 61.300 0.069 0.000 1.158 117 I CB 1.845 39.902 38.000 0.095 0.000 1.315 117 I HN 0.022 nan 8.210 nan 0.000 0.451 118 T N -0.555 114.023 114.554 0.040 0.000 3.014 118 T HA 0.039 4.384 4.350 -0.008 0.000 0.250 118 T C 0.453 175.170 174.700 0.029 0.000 1.060 118 T CA -0.156 61.962 62.100 0.030 0.000 1.040 118 T CB -0.135 68.748 68.868 0.026 0.000 0.971 118 T HN 0.503 nan 8.240 nan 0.000 0.497 119 D N 2.831 123.250 120.400 0.031 0.000 2.371 119 D HA 0.238 4.873 4.640 -0.008 0.000 0.256 119 D C -1.552 174.766 176.300 0.030 0.000 1.193 119 D CA -2.053 51.964 54.000 0.028 0.000 0.881 119 D CB 1.462 42.278 40.800 0.027 0.000 1.143 119 D HN -0.043 nan 8.370 nan 0.000 0.473 120 P HA -0.169 nan 4.420 nan 0.000 0.215 120 P C 0.837 178.157 177.300 0.033 0.000 1.157 120 P CA 1.568 64.686 63.100 0.029 0.000 0.874 120 P CB 0.118 31.833 31.700 0.025 0.000 0.790 121 A N -0.980 121.860 122.820 0.033 0.000 1.930 121 A HA -0.122 4.193 4.320 -0.008 0.000 0.217 121 A C 2.224 179.836 177.584 0.046 0.000 1.175 121 A CA 1.223 53.284 52.037 0.040 0.000 0.627 121 A CB -1.549 17.473 19.000 0.037 0.000 0.815 121 A HN 0.107 nan 8.150 nan 0.000 0.443 122 L N -1.139 120.109 121.223 0.041 0.000 2.093 122 L HA -0.147 4.188 4.340 -0.008 0.000 0.208 122 L C 2.861 179.761 176.870 0.051 0.000 1.085 122 L CA 1.056 55.921 54.840 0.042 0.000 0.755 122 L CB -0.379 41.702 42.059 0.037 0.000 0.904 122 L HN 0.381 nan 8.230 nan 0.000 0.435 123 R N -0.217 120.312 120.500 0.047 0.000 2.073 123 R HA -0.151 4.184 4.340 -0.008 0.000 0.234 123 R C 2.422 178.742 176.300 0.032 0.000 1.134 123 R CA 1.407 57.532 56.100 0.041 0.000 0.952 123 R CB -0.488 29.831 30.300 0.032 0.000 0.850 123 R HN 0.333 nan 8.270 nan 0.000 0.433 124 A N 1.254 124.098 122.820 0.041 0.000 1.902 124 A HA -0.133 4.182 4.320 -0.008 0.000 0.217 124 A C 2.379 179.995 177.584 0.053 0.000 1.181 124 A CA 1.731 53.797 52.037 0.048 0.000 0.623 124 A CB -0.682 18.351 19.000 0.054 0.000 0.818 124 A HN 0.413 nan 8.150 nan 0.000 0.443 125 A N -0.119 122.738 122.820 0.061 0.000 1.902 125 A HA 0.136 4.451 4.320 -0.008 0.000 0.217 125 A C 2.519 180.057 177.584 -0.077 0.000 1.181 125 A CA 2.186 54.260 52.037 0.062 0.000 0.623 125 A CB -1.058 18.000 19.000 0.097 0.000 0.818 125 A HN 1.079 nan 8.150 nan 0.000 0.443 126 A N -0.538 122.275 122.820 -0.012 0.000 1.883 126 A HA -0.105 4.210 4.320 -0.008 0.000 0.217 126 A C 2.450 180.024 177.584 -0.018 0.000 1.186 126 A CA 2.162 54.249 52.037 0.084 0.000 0.624 126 A CB -0.997 18.149 19.000 0.243 0.000 0.822 126 A HN 0.457 nan 8.150 nan 0.000 0.444 127 S N -0.225 115.438 115.700 -0.062 0.000 2.383 127 S HA -0.087 4.378 4.470 -0.008 0.000 0.229 127 S C 2.262 176.864 174.600 0.004 0.000 1.030 127 S CA 1.268 59.430 58.200 -0.064 0.000 1.002 127 S CB -0.460 62.761 63.200 0.036 0.000 0.829 127 S HN 0.810 nan 8.310 nan 0.000 0.467 128 A N 1.033 123.851 122.820 -0.003 0.000 1.898 128 A HA -0.026 4.289 4.320 -0.008 0.000 0.216 128 A C 2.299 179.834 177.584 -0.080 0.000 1.181 128 A CA 1.414 53.473 52.037 0.037 0.000 0.620 128 A CB -0.796 18.316 19.000 0.186 0.000 0.819 128 A HN 0.360 nan 8.150 nan 0.000 0.442 129 V N 0.012 119.691 119.914 -0.393 0.000 2.490 129 V HA -0.233 3.882 4.120 -0.008 0.000 0.250 129 V C 2.937 179.043 176.094 0.020 0.000 1.061 129 V CA 1.672 63.672 62.300 -0.500 0.000 1.064 129 V CB -1.328 30.063 31.823 -0.720 0.000 0.670 129 V HN 0.588 nan 8.190 nan 0.000 0.461 130 A N -0.272 122.605 122.820 0.096 0.000 2.076 130 A HA -0.169 4.146 4.320 -0.008 0.000 0.220 130 A C 1.992 179.657 177.584 0.134 0.000 1.160 130 A CA 1.439 53.591 52.037 0.191 0.000 0.653 130 A CB -0.282 18.763 19.000 0.075 0.000 0.801 130 A HN 0.536 nan 8.150 nan 0.000 0.455 131 E N -0.371 119.855 120.200 0.042 0.000 2.479 131 E HA 0.143 4.488 4.350 -0.008 0.000 0.193 131 E C -0.197 176.358 176.600 -0.075 0.000 1.049 131 E CA 0.003 56.387 56.400 -0.027 0.000 0.870 131 E CB 0.039 29.734 29.700 -0.009 0.000 0.944 131 E HN 0.309 nan 8.360 nan 0.000 0.492 132 V N 4.705 124.556 119.914 -0.104 0.000 2.488 132 V HA 0.134 4.249 4.120 -0.008 0.000 0.277 132 V C -2.105 173.834 176.094 -0.257 0.000 1.046 132 V CA -1.425 60.702 62.300 -0.287 0.000 0.986 132 V CB 1.112 32.571 31.823 -0.607 0.000 0.989 132 V HN -0.001 nan 8.190 nan 0.000 0.475 133 P HA 0.227 nan 4.420 nan 0.000 0.280 133 P C -0.445 176.830 177.300 -0.042 0.000 1.386 133 P CA -0.103 62.925 63.100 -0.120 0.000 0.899 133 P CB 0.823 32.486 31.700 -0.062 0.000 1.098 134 S N 3.198 118.921 115.700 0.039 0.000 2.651 134 S HA 0.555 5.020 4.470 -0.008 0.000 0.291 134 S C 0.039 174.787 174.600 0.246 0.000 1.141 134 S CA -0.693 57.653 58.200 0.243 0.000 1.027 134 S CB 0.524 63.874 63.200 0.250 0.000 1.043 134 S HN 0.089 nan 8.310 nan 0.000 0.530 135 F N 1.289 121.378 119.950 0.233 0.000 2.553 135 F HA 0.244 4.766 4.527 -0.009 0.000 0.356 135 F C 1.161 177.137 175.800 0.294 0.000 1.142 135 F CA 0.273 58.390 58.000 0.195 0.000 1.322 135 F CB 0.502 39.554 39.000 0.087 0.000 1.126 135 F HN 0.624 nan 8.300 nan 0.000 0.599 136 Q N 2.539 122.536 119.800 0.328 0.000 2.290 136 Q HA 0.241 4.576 4.340 -0.008 0.000 0.259 136 Q C -1.698 174.504 176.000 0.337 0.000 0.941 136 Q CA -0.765 55.231 55.803 0.320 0.000 0.912 136 Q CB 0.811 29.643 28.738 0.157 0.000 1.244 136 Q HN 0.561 nan 8.270 nan 0.000 0.441 137 W N 4.675 126.028 121.300 0.088 0.000 2.361 137 W HA 0.337 4.992 4.660 -0.009 0.000 0.309 137 W C -0.494 176.081 176.519 0.093 0.000 1.122 137 W CA -0.552 56.864 57.345 0.120 0.000 1.208 137 W CB 0.752 30.289 29.460 0.129 0.000 1.246 137 W HN 0.523 nan 8.180 nan 0.000 0.490 138 L N 5.022 126.432 121.223 0.312 0.000 2.598 138 L HA 0.102 4.437 4.340 -0.008 0.000 0.241 138 L C 1.027 178.103 176.870 0.344 0.000 1.244 138 L CA -0.101 54.905 54.840 0.276 0.000 1.198 138 L CB -0.313 41.881 42.059 0.225 0.000 1.448 138 L HN 0.484 nan 8.230 nan 0.000 0.406 139 D N 0.111 120.704 120.400 0.322 0.000 2.339 139 D HA -0.004 4.631 4.640 -0.008 0.000 0.217 139 D C 0.582 176.873 176.300 -0.014 0.000 1.050 139 D CA 0.001 54.155 54.000 0.258 0.000 0.856 139 D CB 0.520 41.568 40.800 0.413 0.000 0.922 139 D HN 0.308 nan 8.370 nan 0.000 0.518 140 R N -0.428 120.063 120.500 -0.015 0.000 2.698 140 R HA 0.238 4.573 4.340 -0.008 0.000 0.275 140 R C 0.164 176.422 176.300 -0.070 0.000 1.001 140 R CA -0.701 55.311 56.100 -0.147 0.000 0.896 140 R CB 1.028 31.280 30.300 -0.081 0.000 1.218 140 R HN -0.232 nan 8.270 nan 0.000 0.462 141 N N 0.804 119.388 118.700 -0.193 0.000 2.205 141 N HA -0.163 4.572 4.740 -0.008 0.000 0.186 141 N C 1.414 177.009 175.510 0.142 0.000 1.015 141 N CA 1.314 54.403 53.050 0.065 0.000 0.862 141 N CB 0.134 38.678 38.487 0.095 0.000 0.986 141 N HN 0.362 nan 8.380 nan 0.000 0.429 142 V N 0.423 120.383 119.914 0.077 0.000 2.867 142 V HA -0.181 3.934 4.120 -0.008 0.000 0.260 142 V C 1.979 178.128 176.094 0.091 0.000 1.099 142 V CA 2.318 64.670 62.300 0.088 0.000 1.122 142 V CB -1.199 30.663 31.823 0.065 0.000 0.708 142 V HN 0.733 nan 8.190 nan 0.000 0.490 143 T N -3.288 111.322 114.554 0.094 0.000 3.035 143 T HA -0.087 4.258 4.350 -0.008 0.000 0.268 143 T C 1.717 176.464 174.700 0.078 0.000 1.109 143 T CA 1.427 63.577 62.100 0.083 0.000 1.119 143 T CB -0.161 68.757 68.868 0.083 0.000 0.900 143 T HN 0.316 nan 8.240 nan 0.000 0.503 144 V N 2.147 122.120 119.914 0.099 0.000 2.270 144 V HA -0.097 4.018 4.120 -0.008 0.000 0.245 144 V C 2.375 178.499 176.094 0.049 0.000 1.043 144 V CA 1.914 64.247 62.300 0.056 0.000 1.014 144 V CB -0.443 31.414 31.823 0.057 0.000 0.645 144 V HN 0.500 nan 8.190 nan 0.000 0.447 145 D N -0.573 119.868 120.400 0.069 0.000 2.328 145 D HA 0.014 4.649 4.640 -0.008 0.000 0.226 145 D C 1.680 178.016 176.300 0.061 0.000 1.066 145 D CA 1.096 55.135 54.000 0.065 0.000 0.861 145 D CB 0.513 41.356 40.800 0.071 0.000 0.912 145 D HN 0.689 nan 8.370 nan 0.000 0.521 146 T N -2.684 111.906 114.554 0.059 0.000 3.556 146 T HA 0.110 4.455 4.350 -0.008 0.000 0.204 146 T C 2.198 176.927 174.700 0.047 0.000 0.896 146 T CA -0.273 61.863 62.100 0.060 0.000 1.380 146 T CB -0.334 68.578 68.868 0.074 0.000 1.584 146 T HN -0.089 nan 8.240 nan 0.000 0.411 147 L N 0.897 122.150 121.223 0.050 0.000 2.012 147 L HA 0.013 4.348 4.340 -0.008 0.000 0.210 147 L C 2.780 179.649 176.870 -0.001 0.000 1.073 147 L CA 1.323 56.185 54.840 0.037 0.000 0.748 147 L CB -0.808 41.256 42.059 0.008 0.000 0.891 147 L HN 0.252 nan 8.230 nan 0.000 0.431 148 L N -0.315 120.901 121.223 -0.012 0.000 2.017 148 L HA -0.161 4.174 4.340 -0.008 0.000 0.208 148 L C 2.417 179.207 176.870 -0.134 0.000 1.073 148 L CA 1.628 56.433 54.840 -0.058 0.000 0.745 148 L CB -0.409 41.627 42.059 -0.039 0.000 0.894 148 L HN -0.091 nan 8.230 nan 0.000 0.432 149 V N -0.485 119.380 119.914 -0.081 0.000 2.287 149 V HA -0.329 3.786 4.120 -0.008 0.000 0.248 149 V C 2.614 178.601 176.094 -0.178 0.000 1.053 149 V CA 1.953 64.190 62.300 -0.106 0.000 1.027 149 V CB -0.693 31.155 31.823 0.041 0.000 0.646 149 V HN 0.581 nan 8.190 nan 0.000 0.447 150 Q N 0.130 119.882 119.800 -0.081 0.000 2.050 150 Q HA -0.179 4.156 4.340 -0.008 0.000 0.202 150 Q C 2.256 178.183 176.000 -0.122 0.000 0.980 150 Q CA 2.658 58.427 55.803 -0.058 0.000 0.840 150 Q CB -0.758 27.992 28.738 0.019 0.000 0.898 150 Q HN 0.618 nan 8.270 nan 0.000 0.424 151 T N 0.817 115.300 114.554 -0.118 0.000 2.684 151 T HA -0.120 4.225 4.350 -0.008 0.000 0.267 151 T C 1.703 176.157 174.700 -0.410 0.000 1.036 151 T CA 1.506 63.515 62.100 -0.152 0.000 1.148 151 T CB -0.317 68.524 68.868 -0.045 0.000 0.863 151 T HN 0.229 nan 8.240 nan 0.000 0.436 152 L N 0.717 121.618 121.223 -0.536 0.000 2.083 152 L HA -0.094 4.241 4.340 -0.008 0.000 0.209 152 L C 2.874 179.250 176.870 -0.825 0.000 1.083 152 L CA 0.961 55.311 54.840 -0.818 0.000 0.752 152 L CB -0.596 40.702 42.059 -1.269 0.000 0.899 152 L HN 0.227 nan 8.230 nan 0.000 0.433 153 S N -0.346 114.941 115.700 -0.689 0.000 2.368 153 S HA -0.198 4.267 4.470 -0.008 0.000 0.225 153 S C 1.846 176.326 174.600 -0.199 0.000 1.030 153 S CA 1.346 59.420 58.200 -0.211 0.000 0.999 153 S CB -0.181 62.990 63.200 -0.048 0.000 0.844 153 S HN 0.458 nan 8.310 nan 0.000 0.459 154 E N 0.548 120.577 120.200 -0.284 0.000 2.106 154 E HA -0.029 4.316 4.350 -0.008 0.000 0.192 154 E C 1.951 178.144 176.600 -0.679 0.000 0.984 154 E CA 0.808 57.022 56.400 -0.309 0.000 0.806 154 E CB -0.196 29.424 29.700 -0.134 0.000 0.750 154 E HN 0.475 nan 8.360 nan 0.000 0.458 155 I N 0.826 120.829 120.570 -0.944 0.000 2.252 155 I HA -0.254 3.911 4.170 -0.008 0.000 0.245 155 I C 2.719 178.594 176.117 -0.403 0.000 1.102 155 I CA 0.900 61.608 61.300 -0.987 0.000 1.385 155 I CB -0.227 37.262 38.000 -0.853 0.000 1.064 155 I HN 0.029 nan 8.210 nan 0.000 0.414 156 R N 1.320 121.674 120.500 -0.245 0.000 2.096 156 R HA -0.274 4.061 4.340 -0.008 0.000 0.240 156 R C 2.247 178.512 176.300 -0.059 0.000 1.139 156 R CA 2.246 58.307 56.100 -0.065 0.000 0.952 156 R CB -0.358 29.989 30.300 0.078 0.000 0.854 156 R HN 0.398 nan 8.270 nan 0.000 0.436 157 E N -0.194 119.958 120.200 -0.080 0.000 2.058 157 E HA -0.235 4.110 4.350 -0.008 0.000 0.194 157 E C 1.807 178.401 176.600 -0.010 0.000 0.997 157 E CA 1.499 57.878 56.400 -0.034 0.000 0.801 157 E CB -0.199 29.485 29.700 -0.027 0.000 0.746 157 E HN 0.518 nan 8.360 nan 0.000 0.450 158 A N 0.977 123.774 122.820 -0.039 0.000 1.933 158 A HA -0.198 4.118 4.320 -0.008 0.000 0.218 158 A C 1.922 179.587 177.584 0.135 0.000 1.175 158 A CA 1.648 53.746 52.037 0.103 0.000 0.628 158 A CB -0.535 18.567 19.000 0.170 0.000 0.814 158 A HN 0.276 nan 8.150 nan 0.000 0.444 159 N N -0.158 118.588 118.700 0.076 0.000 2.171 159 N HA -0.108 4.627 4.740 -0.008 0.000 0.184 159 N C 1.845 177.377 175.510 0.036 0.000 1.021 159 N CA 1.393 54.483 53.050 0.066 0.000 0.854 159 N CB -0.477 38.030 38.487 0.034 0.000 0.994 159 N HN 0.643 nan 8.380 nan 0.000 0.426 160 Q N 0.003 119.816 119.800 0.022 0.000 2.226 160 Q HA 0.083 4.418 4.340 -0.008 0.000 0.204 160 Q C 1.121 177.136 176.000 0.025 0.000 0.975 160 Q CA 1.082 56.895 55.803 0.016 0.000 0.866 160 Q CB 0.002 28.745 28.738 0.009 0.000 0.915 160 Q HN 0.326 nan 8.270 nan 0.000 0.440 161 A N -0.169 122.675 122.820 0.040 0.000 2.302 161 A HA 0.369 4.684 4.320 -0.008 0.000 0.219 161 A C 1.207 178.822 177.584 0.053 0.000 1.243 161 A CA 0.630 52.695 52.037 0.048 0.000 0.856 161 A CB -0.175 18.861 19.000 0.061 0.000 0.893 161 A HN 0.409 nan 8.150 nan 0.000 0.491 162 G N -1.876 106.952 108.800 0.045 0.000 2.134 162 G HA2 0.150 4.105 3.960 -0.008 0.000 0.209 162 G HA3 0.150 4.105 3.960 -0.008 0.000 0.209 162 G C 0.393 175.309 174.900 0.027 0.000 0.993 162 G CA 0.018 45.136 45.100 0.031 0.000 0.669 162 G HN 1.601 nan 8.290 nan 0.000 0.519 163 A N -0.039 122.811 122.820 0.050 0.000 2.567 163 A HA 0.479 4.794 4.320 -0.008 0.000 0.240 163 A C 0.506 178.039 177.584 -0.085 0.000 1.053 163 A CA 1.183 53.215 52.037 -0.009 0.000 0.755 163 A CB 0.090 19.102 19.000 0.021 0.000 0.978 163 A HN 0.953 nan 8.150 nan 0.000 0.507 164 N N 3.156 121.786 118.700 -0.116 0.000 2.533 164 N HA 0.430 5.165 4.740 -0.008 0.000 0.289 164 N C -2.800 172.639 175.510 -0.120 0.000 1.103 164 N CA -1.304 51.689 53.050 -0.096 0.000 0.877 164 N CB 1.665 40.123 38.487 -0.049 0.000 1.419 164 N HN 0.524 nan 8.380 nan 0.000 0.517 165 P HA 0.056 nan 4.420 nan 0.000 0.273 165 P C -0.622 176.567 177.300 -0.186 0.000 1.250 165 P CA -0.217 62.813 63.100 -0.117 0.000 0.793 165 P CB 0.708 32.358 31.700 -0.083 0.000 1.011 166 Q N -0.392 119.338 119.800 -0.116 0.000 2.333 166 Q HA -0.012 4.323 4.340 -0.008 0.000 0.299 166 Q C -0.480 175.450 176.000 -0.116 0.000 1.067 166 Q CA 0.624 56.371 55.803 -0.093 0.000 0.943 166 Q CB -0.051 28.669 28.738 -0.030 0.000 1.233 166 Q HN 0.338 nan 8.270 nan 0.000 0.401 167 Y N 0.291 120.602 120.300 0.019 0.000 2.336 167 Y HA 0.285 4.830 4.550 -0.008 0.000 0.331 167 Y C 0.463 176.341 175.900 -0.036 0.000 1.211 167 Y CA -0.118 58.005 58.100 0.039 0.000 1.346 167 Y CB 0.852 39.380 38.460 0.113 0.000 1.271 167 Y HN 0.596 nan 8.280 nan 0.000 0.538 168 A N 1.649 124.556 122.820 0.144 0.000 2.356 168 A HA 0.880 5.195 4.320 -0.008 0.000 0.323 168 A C -0.842 176.726 177.584 -0.027 0.000 1.119 168 A CA -0.522 51.507 52.037 -0.014 0.000 0.790 168 A CB 0.734 19.656 19.000 -0.129 0.000 1.273 168 A HN 0.828 nan 8.150 nan 0.000 0.452 169 A N 0.574 123.327 122.820 -0.111 0.000 2.304 169 A HA 0.650 4.965 4.320 -0.008 0.000 0.301 169 A C -0.265 177.171 177.584 -0.247 0.000 1.132 169 A CA -0.366 51.589 52.037 -0.136 0.000 0.819 169 A CB 0.432 19.345 19.000 -0.146 0.000 1.094 169 A HN 0.784 nan 8.150 nan 0.000 0.492 170 Q N 1.197 120.793 119.800 -0.340 0.000 2.320 170 Q HA 0.531 4.866 4.340 -0.008 0.000 0.268 170 Q C -1.399 174.317 176.000 -0.473 0.000 1.023 170 Q CA -0.339 54.997 55.803 -0.779 0.000 0.744 170 Q CB 1.965 29.816 28.738 -1.478 0.000 1.246 170 Q HN 0.590 nan 8.270 nan 0.000 0.462 171 I N 2.451 122.961 120.570 -0.100 0.000 2.582 171 I HA 0.413 4.578 4.170 -0.008 0.000 0.292 171 I C -0.397 175.841 176.117 0.203 0.000 1.066 171 I CA -0.921 60.434 61.300 0.092 0.000 1.053 171 I CB 2.108 40.117 38.000 0.014 0.000 1.241 171 I HN 0.296 nan 8.210 nan 0.000 0.421 172 V N 5.959 125.886 119.914 0.023 0.000 2.394 172 V HA 0.373 4.488 4.120 -0.008 0.000 0.282 172 V C 0.167 176.243 176.094 -0.029 0.000 1.031 172 V CA -0.795 61.366 62.300 -0.232 0.000 0.881 172 V CB 1.882 33.091 31.823 -1.023 0.000 0.982 172 V HN 0.416 nan 8.190 nan 0.000 0.451 173 V N 5.818 125.758 119.914 0.044 0.000 2.385 173 V HA 0.306 4.421 4.120 -0.008 0.000 0.269 173 V C -0.615 175.684 176.094 0.342 0.000 1.043 173 V CA -0.275 62.158 62.300 0.222 0.000 0.906 173 V CB 0.567 32.507 31.823 0.195 0.000 0.995 173 V HN 0.813 nan 8.190 nan 0.000 0.467 174 Y N 4.189 124.642 120.300 0.256 0.000 2.542 174 Y HA 0.459 5.005 4.550 -0.007 0.000 0.316 174 Y C -0.273 175.704 175.900 0.127 0.000 1.107 174 Y CA -1.171 57.036 58.100 0.179 0.000 1.233 174 Y CB 0.894 39.476 38.460 0.203 0.000 1.111 174 Y HN 0.669 nan 8.280 nan 0.000 0.613 175 D N 2.553 123.000 120.400 0.079 0.000 2.881 175 D HA 0.200 4.835 4.640 -0.008 0.000 0.325 175 D C -0.448 175.866 176.300 0.024 0.000 1.621 175 D CA 0.109 53.981 54.000 -0.213 0.000 0.785 175 D CB 0.250 40.632 40.800 -0.697 0.000 1.233 175 D HN 0.429 nan 8.370 nan 0.000 0.447 176 L N 1.993 123.163 121.223 -0.088 0.000 2.506 176 L HA 0.171 4.506 4.340 -0.008 0.000 0.281 176 L C -1.669 175.157 176.870 -0.073 0.000 1.228 176 L CA -0.738 53.894 54.840 -0.347 0.000 0.850 176 L CB 0.203 41.959 42.059 -0.505 0.000 1.110 176 L HN 0.038 nan 8.230 nan 0.000 0.496 177 P HA 0.031 nan 4.420 nan 0.000 0.274 177 P C -0.673 176.720 177.300 0.155 0.000 1.231 177 P CA -0.165 63.024 63.100 0.149 0.000 0.790 177 P CB 0.654 32.436 31.700 0.137 0.000 0.951 178 D N -1.280 119.205 120.400 0.142 0.000 2.708 178 D HA -0.188 4.447 4.640 -0.008 0.000 0.236 178 D C 0.411 176.840 176.300 0.215 0.000 1.146 178 D CA 0.954 55.041 54.000 0.145 0.000 0.662 178 D CB -1.275 39.592 40.800 0.111 0.000 1.059 178 D HN 0.454 nan 8.370 nan 0.000 0.428 179 R N 0.834 121.402 120.500 0.112 0.000 2.679 179 R HA 0.063 4.398 4.340 -0.008 0.000 0.268 179 R C 0.199 176.567 176.300 0.113 0.000 1.044 179 R CA 0.314 56.442 56.100 0.048 0.000 1.105 179 R CB 0.428 30.645 30.300 -0.139 0.000 0.989 179 R HN 0.158 nan 8.270 nan 0.000 0.447 180 D N 1.960 122.459 120.400 0.165 0.000 2.746 180 D HA -0.175 4.460 4.640 -0.008 0.000 0.241 180 D C 1.221 177.619 176.300 0.164 0.000 1.140 180 D CA 0.915 55.010 54.000 0.159 0.000 0.707 180 D CB -1.566 39.278 40.800 0.074 0.000 1.034 180 D HN 0.770 nan 8.370 nan 0.000 0.423 181 c N -1.098 117.649 118.600 0.245 0.000 2.419 181 c HA 0.181 4.746 4.570 -0.008 0.000 0.281 181 c C 2.389 176.538 174.090 0.099 0.000 1.336 181 c CA 0.844 57.259 56.329 0.143 0.000 1.770 181 c CB -0.709 41.835 42.510 0.056 0.000 1.929 181 c HN 0.620 nan 8.230 nan 0.000 0.509 182 A N 0.465 123.353 122.820 0.112 0.000 2.308 182 A HA 0.679 4.995 4.320 -0.008 0.000 0.217 182 A C 1.305 178.936 177.584 0.079 0.000 1.216 182 A CA 0.596 52.685 52.037 0.086 0.000 0.864 182 A CB -0.626 18.425 19.000 0.085 0.000 0.902 182 A HN 0.839 nan 8.150 nan 0.000 0.499 183 A N -0.705 122.159 122.820 0.073 0.000 2.386 183 A HA 0.558 4.873 4.320 -0.008 0.000 0.248 183 A C 1.552 179.216 177.584 0.132 0.000 1.082 183 A CA 0.265 52.349 52.037 0.078 0.000 0.789 183 A CB 0.168 19.186 19.000 0.031 0.000 1.025 183 A HN 1.084 nan 8.150 nan 0.000 0.490 184 A N 1.142 124.080 122.820 0.195 0.000 1.972 184 A HA 0.393 4.708 4.320 -0.008 0.000 0.219 184 A C 1.175 178.844 177.584 0.142 0.000 1.169 184 A CA 1.864 54.028 52.037 0.212 0.000 0.635 184 A CB -0.386 18.793 19.000 0.298 0.000 0.810 184 A HN 2.229 nan 8.150 nan 0.000 0.446 185 A N -1.421 121.467 122.820 0.114 0.000 2.520 185 A HA 0.622 4.937 4.320 -0.008 0.000 0.298 185 A C -0.405 177.218 177.584 0.065 0.000 1.051 185 A CA 0.185 52.272 52.037 0.083 0.000 0.690 185 A CB 1.091 20.134 19.000 0.071 0.000 1.281 185 A HN 0.551 nan 8.150 nan 0.000 0.402 186 S N 0.275 116.004 115.700 0.047 0.000 2.503 186 S HA 0.442 4.907 4.470 -0.008 0.000 0.301 186 S C 0.297 174.899 174.600 0.004 0.000 1.087 186 S CA -0.608 57.605 58.200 0.021 0.000 1.042 186 S CB 0.813 64.025 63.200 0.019 0.000 1.043 186 S HN 0.662 nan 8.310 nan 0.000 0.489 187 N N 1.949 120.637 118.700 -0.020 0.000 2.336 187 N HA 0.198 4.933 4.740 -0.008 0.000 0.189 187 N C 0.708 176.156 175.510 -0.103 0.000 1.113 187 N CA -0.116 52.910 53.050 -0.041 0.000 0.858 187 N CB 0.281 38.753 38.487 -0.025 0.000 0.970 187 N HN 0.638 nan 8.380 nan 0.000 0.471 188 G N 1.352 110.072 108.800 -0.133 0.000 2.380 188 G HA2 -0.056 3.899 3.960 -0.008 0.000 0.242 188 G HA3 -0.056 3.899 3.960 -0.008 0.000 0.242 188 G C 0.834 175.635 174.900 -0.164 0.000 1.298 188 G CA -0.317 44.661 45.100 -0.205 0.000 0.878 188 G HN 0.427 nan 8.290 nan 0.000 0.542 189 E N 0.998 121.025 120.200 -0.289 0.000 2.371 189 E HA -0.008 4.337 4.350 -0.008 0.000 0.194 189 E C -0.383 176.166 176.600 -0.085 0.000 1.012 189 E CA 0.108 56.348 56.400 -0.266 0.000 0.860 189 E CB 0.259 29.681 29.700 -0.463 0.000 0.811 189 E HN 0.445 nan 8.360 nan 0.000 0.502 190 W N 0.861 122.136 121.300 -0.041 0.000 2.627 190 W HA 0.661 5.316 4.660 -0.008 0.000 0.339 190 W C -0.371 176.140 176.519 -0.013 0.000 1.058 190 W CA -1.635 55.696 57.345 -0.024 0.000 1.223 190 W CB 1.497 30.942 29.460 -0.025 0.000 1.389 190 W HN -0.057 nan 8.180 nan 0.000 0.541 191 A N 3.175 126.134 122.820 0.232 0.000 2.342 191 A HA 0.538 4.853 4.320 -0.008 0.000 0.323 191 A C 0.814 178.446 177.584 0.080 0.000 1.125 191 A CA -0.593 51.519 52.037 0.125 0.000 0.785 191 A CB 0.957 20.010 19.000 0.088 0.000 1.221 191 A HN 0.650 nan 8.150 nan 0.000 0.463 192 I N 1.600 122.205 120.570 0.059 0.000 2.194 192 I HA -0.344 3.821 4.170 -0.008 0.000 0.246 192 I C 2.683 178.804 176.117 0.007 0.000 1.093 192 I CA 1.991 63.306 61.300 0.025 0.000 1.355 192 I CB -0.208 37.803 38.000 0.018 0.000 1.046 192 I HN 0.754 nan 8.210 nan 0.000 0.413 193 A N 0.357 123.185 122.820 0.015 0.000 2.121 193 A HA -0.126 4.189 4.320 -0.008 0.000 0.218 193 A C 1.038 178.623 177.584 0.003 0.000 1.154 193 A CA 1.276 53.318 52.037 0.007 0.000 0.679 193 A CB -0.741 18.267 19.000 0.013 0.000 0.795 193 A HN 0.569 nan 8.150 nan 0.000 0.458 194 N N -0.067 118.637 118.700 0.007 0.000 2.806 194 N HA 0.228 4.963 4.740 -0.008 0.000 0.315 194 N C -0.113 175.369 175.510 -0.048 0.000 1.738 194 N CA -0.261 52.788 53.050 -0.002 0.000 0.993 194 N CB 0.391 38.897 38.487 0.030 0.000 1.324 194 N HN 0.274 nan 8.380 nan 0.000 0.493 195 N N -0.230 118.431 118.700 -0.065 0.000 2.776 195 N HA -0.160 4.575 4.740 -0.008 0.000 0.250 195 N C 1.128 176.525 175.510 -0.188 0.000 1.112 195 N CA 0.889 53.869 53.050 -0.115 0.000 0.733 195 N CB -1.128 37.283 38.487 -0.127 0.000 1.097 195 N HN 0.620 nan 8.380 nan 0.000 0.558 196 G N -0.790 107.933 108.800 -0.128 0.000 2.408 196 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.217 196 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.217 196 G C 1.547 176.374 174.900 -0.123 0.000 1.150 196 G CA 1.061 46.078 45.100 -0.138 0.000 0.776 196 G HN 0.293 nan 8.290 nan 0.000 0.542 197 V N 1.665 121.534 119.914 -0.075 0.000 2.255 197 V HA -0.227 3.889 4.120 -0.008 0.000 0.247 197 V C 2.695 178.734 176.094 -0.090 0.000 1.051 197 V CA 2.004 64.272 62.300 -0.053 0.000 1.018 197 V CB -0.474 31.316 31.823 -0.054 0.000 0.641 197 V HN 0.325 nan 8.190 nan 0.000 0.445 198 N N 0.617 119.235 118.700 -0.137 0.000 2.166 198 N HA -0.137 4.598 4.740 -0.008 0.000 0.186 198 N C 1.655 177.034 175.510 -0.219 0.000 1.019 198 N CA 1.379 54.337 53.050 -0.154 0.000 0.856 198 N CB -0.617 37.789 38.487 -0.134 0.000 0.993 198 N HN 0.480 nan 8.380 nan 0.000 0.426 199 N N 0.380 118.844 118.700 -0.395 0.000 2.104 199 N HA -0.169 4.566 4.740 -0.008 0.000 0.190 199 N C 1.688 176.879 175.510 -0.531 0.000 1.024 199 N CA 0.742 53.341 53.050 -0.751 0.000 0.853 199 N CB -0.673 36.791 38.487 -1.705 0.000 1.008 199 N HN 0.370 nan 8.380 nan 0.000 0.424 200 Y N 1.738 121.821 120.300 -0.363 0.000 2.200 200 Y HA -0.074 4.471 4.550 -0.009 0.000 0.290 200 Y C 2.016 178.001 175.900 0.142 0.000 1.137 200 Y CA 1.505 59.632 58.100 0.043 0.000 1.163 200 Y CB 0.036 38.550 38.460 0.090 0.000 0.988 200 Y HN -0.032 nan 8.280 nan 0.000 0.518 201 K N -0.288 120.136 120.400 0.041 0.000 2.057 201 K HA -0.167 4.148 4.320 -0.008 0.000 0.207 201 K C 2.313 178.949 176.600 0.060 0.000 1.049 201 K CA 1.147 57.393 56.287 -0.068 0.000 0.931 201 K CB -0.366 31.927 32.500 -0.346 0.000 0.714 201 K HN 0.371 nan 8.250 nan 0.000 0.440 202 A N 0.880 123.709 122.820 0.015 0.000 1.902 202 A HA -0.208 4.107 4.320 -0.008 0.000 0.217 202 A C 2.071 179.722 177.584 0.112 0.000 1.181 202 A CA 1.321 53.388 52.037 0.050 0.000 0.623 202 A CB -0.765 18.239 19.000 0.007 0.000 0.818 202 A HN 0.470 nan 8.150 nan 0.000 0.443 203 Y N 0.697 120.990 120.300 -0.012 0.000 2.097 203 Y HA -0.236 4.309 4.550 -0.009 0.000 0.282 203 Y C 1.994 177.864 175.900 -0.051 0.000 1.152 203 Y CA 1.869 59.985 58.100 0.027 0.000 1.136 203 Y CB -0.176 38.367 38.460 0.139 0.000 0.975 203 Y HN 0.227 nan 8.280 nan 0.000 0.498 204 I N 1.217 121.735 120.570 -0.087 0.000 2.208 204 I HA -0.328 3.837 4.170 -0.008 0.000 0.245 204 I C 1.859 177.952 176.117 -0.041 0.000 1.097 204 I CA 1.484 62.712 61.300 -0.120 0.000 1.363 204 I CB -1.525 36.517 38.000 0.069 0.000 1.051 204 I HN 0.406 nan 8.210 nan 0.000 0.413 205 N N 0.784 119.520 118.700 0.059 0.000 2.120 205 N HA -0.210 4.525 4.740 -0.008 0.000 0.188 205 N C 1.973 177.486 175.510 0.005 0.000 1.024 205 N CA 1.080 54.160 53.050 0.049 0.000 0.852 205 N CB -0.431 38.111 38.487 0.092 0.000 1.003 205 N HN 0.252 nan 8.380 nan 0.000 0.424 206 R N 1.209 121.707 120.500 -0.003 0.000 2.075 206 R HA 0.154 4.489 4.340 -0.008 0.000 0.232 206 R C 2.113 178.389 176.300 -0.041 0.000 1.126 206 R CA 0.768 56.864 56.100 -0.006 0.000 0.963 206 R CB -0.671 29.642 30.300 0.022 0.000 0.858 206 R HN 0.212 nan 8.270 nan 0.000 0.435 207 I N 0.284 120.781 120.570 -0.122 0.000 2.163 207 I HA -0.321 3.844 4.170 -0.008 0.000 0.243 207 I C 2.652 178.735 176.117 -0.055 0.000 1.085 207 I CA 1.703 62.923 61.300 -0.134 0.000 1.347 207 I CB -0.379 37.462 38.000 -0.266 0.000 1.044 207 I HN 0.243 nan 8.210 nan 0.000 0.408 208 R N 1.184 121.652 120.500 -0.053 0.000 2.083 208 R HA -0.228 4.107 4.340 -0.008 0.000 0.237 208 R C 2.142 178.449 176.300 0.013 0.000 1.137 208 R CA 1.946 58.033 56.100 -0.021 0.000 0.951 208 R CB -0.186 30.091 30.300 -0.037 0.000 0.851 208 R HN 0.413 nan 8.270 nan 0.000 0.434 209 E N 0.111 120.316 120.200 0.008 0.000 2.085 209 E HA -0.210 4.135 4.350 -0.008 0.000 0.194 209 E C 2.075 178.699 176.600 0.039 0.000 0.994 209 E CA 1.678 58.088 56.400 0.016 0.000 0.801 209 E CB -0.138 29.570 29.700 0.013 0.000 0.743 209 E HN 0.436 nan 8.360 nan 0.000 0.453 210 I N 0.919 121.529 120.570 0.065 0.000 2.252 210 I HA -0.267 3.898 4.170 -0.008 0.000 0.245 210 I C 2.312 178.563 176.117 0.223 0.000 1.102 210 I CA 0.890 62.279 61.300 0.149 0.000 1.385 210 I CB -0.188 37.891 38.000 0.132 0.000 1.064 210 I HN 0.101 nan 8.210 nan 0.000 0.414 211 L N 0.325 121.648 121.223 0.167 0.000 2.046 211 L HA -0.231 4.104 4.340 -0.008 0.000 0.208 211 L C 2.557 179.584 176.870 0.262 0.000 1.077 211 L CA 1.518 56.516 54.840 0.263 0.000 0.747 211 L CB -0.547 41.620 42.059 0.180 0.000 0.896 211 L HN 0.229 nan 8.230 nan 0.000 0.432 212 I N -0.613 120.044 120.570 0.144 0.000 2.208 212 I HA -0.310 3.855 4.170 -0.008 0.000 0.245 212 I C 2.686 178.757 176.117 -0.078 0.000 1.097 212 I CA 1.216 62.538 61.300 0.037 0.000 1.363 212 I CB -0.233 37.777 38.000 0.017 0.000 1.051 212 I HN 0.185 nan 8.210 nan 0.000 0.413 213 S N 0.289 115.935 115.700 -0.091 0.000 2.374 213 S HA -0.153 4.312 4.470 -0.008 0.000 0.227 213 S C 1.115 175.423 174.600 -0.488 0.000 1.037 213 S CA 1.488 59.511 58.200 -0.295 0.000 1.024 213 S CB -0.288 62.705 63.200 -0.345 0.000 0.861 213 S HN 0.306 nan 8.310 nan 0.000 0.456 214 F N 1.581 121.473 119.950 -0.097 0.000 2.986 214 F HA 0.240 4.762 4.527 -0.008 0.000 0.297 214 F C 1.752 177.379 175.800 -0.288 0.000 1.210 214 F CA -0.478 57.444 58.000 -0.131 0.000 1.346 214 F CB -0.391 38.565 39.000 -0.072 0.000 1.007 214 F HN 0.120 nan 8.300 nan 0.000 0.512 215 S N -1.004 114.464 115.700 -0.388 0.000 2.440 215 S HA -0.225 4.240 4.470 -0.008 0.000 0.238 215 S C 1.654 175.969 174.600 -0.475 0.000 1.010 215 S CA 1.403 59.069 58.200 -0.889 0.000 0.972 215 S CB -0.399 62.492 63.200 -0.515 0.000 0.774 215 S HN 0.556 nan 8.310 nan 0.000 0.501 216 D N 1.205 121.484 120.400 -0.201 0.000 2.371 216 D HA -0.013 4.622 4.640 -0.008 0.000 0.221 216 D C 0.240 176.528 176.300 -0.020 0.000 0.986 216 D CA 0.177 54.129 54.000 -0.081 0.000 0.899 216 D CB -0.348 40.421 40.800 -0.052 0.000 0.902 216 D HN 0.381 nan 8.370 nan 0.000 0.530 217 V N 1.505 121.426 119.914 0.012 0.000 2.293 217 V HA 0.173 4.288 4.120 -0.008 0.000 0.275 217 V C 0.498 176.660 176.094 0.114 0.000 1.021 217 V CA -1.025 61.297 62.300 0.037 0.000 0.815 217 V CB 0.967 32.790 31.823 0.001 0.000 1.025 217 V HN 0.024 nan 8.190 nan 0.000 0.448 218 R N 3.047 123.583 120.500 0.059 0.000 2.538 218 R HA 0.194 4.529 4.340 -0.008 0.000 0.282 218 R C -0.420 175.846 176.300 -0.057 0.000 1.009 218 R CA 0.556 56.669 56.100 0.023 0.000 1.063 218 R CB 0.350 30.589 30.300 -0.101 0.000 0.945 218 R HN 0.718 nan 8.270 nan 0.000 0.414 219 T N 6.212 120.711 114.554 -0.091 0.000 2.881 219 T HA 0.397 4.742 4.350 -0.008 0.000 0.291 219 T C -0.304 174.289 174.700 -0.178 0.000 0.990 219 T CA -0.513 61.508 62.100 -0.130 0.000 0.976 219 T CB 0.890 69.714 68.868 -0.073 0.000 0.970 219 T HN 0.453 nan 8.240 nan 0.000 0.438 220 I N 4.093 124.550 120.570 -0.188 0.000 2.339 220 I HA 0.450 4.615 4.170 -0.008 0.000 0.290 220 I C -0.517 175.649 176.117 0.082 0.000 0.994 220 I CA -0.736 60.505 61.300 -0.100 0.000 1.191 220 I CB 1.178 39.012 38.000 -0.277 0.000 1.343 220 I HN 0.329 nan 8.210 nan 0.000 0.458 221 L N 6.659 127.987 121.223 0.175 0.000 2.329 221 L HA 0.580 4.915 4.340 -0.008 0.000 0.279 221 L C -0.532 176.497 176.870 0.266 0.000 1.014 221 L CA -1.064 53.897 54.840 0.203 0.000 0.814 221 L CB 2.083 44.191 42.059 0.081 0.000 1.257 221 L HN 0.237 nan 8.230 nan 0.000 0.424 222 V N 4.302 124.311 119.914 0.159 0.000 2.407 222 V HA 0.312 4.427 4.120 -0.008 0.000 0.278 222 V C 0.221 176.295 176.094 -0.034 0.000 1.037 222 V CA -0.442 61.837 62.300 -0.034 0.000 0.900 222 V CB 1.703 33.300 31.823 -0.377 0.000 0.983 222 V HN 0.399 nan 8.190 nan 0.000 0.459 223 I N 4.989 125.572 120.570 0.023 0.000 2.297 223 I HA 0.350 4.515 4.170 -0.008 0.000 0.291 223 I C 0.485 176.636 176.117 0.056 0.000 1.033 223 I CA -0.321 61.021 61.300 0.070 0.000 1.253 223 I CB 0.559 38.625 38.000 0.111 0.000 1.396 223 I HN 0.697 nan 8.210 nan 0.000 0.476 224 E N 4.319 124.567 120.200 0.080 0.000 2.393 224 E HA -0.169 4.176 4.350 -0.008 0.000 0.169 224 E C -2.324 174.303 176.600 0.045 0.000 1.591 224 E CA -0.011 56.467 56.400 0.129 0.000 0.661 224 E CB -1.168 28.601 29.700 0.114 0.000 1.097 224 E HN 0.415 nan 8.360 nan 0.000 0.356 225 P HA -0.047 nan 4.420 nan 0.000 0.266 225 P C 0.409 177.743 177.300 0.058 0.000 1.186 225 P CA 0.536 63.562 63.100 -0.123 0.000 0.767 225 P CB 0.388 31.858 31.700 -0.382 0.000 0.820 226 D N -0.005 120.476 120.400 0.135 0.000 2.723 226 D HA -0.169 4.466 4.640 -0.008 0.000 0.236 226 D C 0.443 176.885 176.300 0.238 0.000 1.138 226 D CA 1.372 55.529 54.000 0.262 0.000 0.676 226 D CB -1.129 39.792 40.800 0.202 0.000 1.069 226 D HN 0.350 nan 8.370 nan 0.000 0.430 227 S N -1.426 114.366 115.700 0.154 0.000 3.128 227 S HA 0.263 4.728 4.470 -0.008 0.000 0.171 227 S C 1.925 176.664 174.600 0.232 0.000 0.707 227 S CA -0.026 58.190 58.200 0.028 0.000 0.851 227 S CB -0.495 62.563 63.200 -0.237 0.000 0.872 227 S HN 0.153 nan 8.310 nan 0.000 0.724 228 L N 2.114 123.436 121.223 0.165 0.000 2.265 228 L HA 0.076 4.411 4.340 -0.008 0.000 0.215 228 L C 3.018 179.890 176.870 0.003 0.000 1.117 228 L CA 0.957 55.856 54.840 0.099 0.000 0.782 228 L CB -0.778 41.256 42.059 -0.042 0.000 0.914 228 L HN 0.654 nan 8.230 nan 0.000 0.441 229 A N 0.345 123.161 122.820 -0.006 0.000 1.978 229 A HA -0.226 4.089 4.320 -0.008 0.000 0.220 229 A C 2.020 179.486 177.584 -0.196 0.000 1.170 229 A CA 1.742 53.553 52.037 -0.376 0.000 0.636 229 A CB -0.528 17.787 19.000 -1.141 0.000 0.810 229 A HN 0.492 nan 8.150 nan 0.000 0.448 230 N N -0.873 117.935 118.700 0.180 0.000 2.309 230 N HA -0.123 4.612 4.740 -0.008 0.000 0.182 230 N C 1.317 176.926 175.510 0.165 0.000 1.018 230 N CA 1.496 54.752 53.050 0.344 0.000 0.876 230 N CB -0.249 38.454 38.487 0.361 0.000 0.972 230 N HN 0.413 nan 8.380 nan 0.000 0.434 231 M N 0.046 119.692 119.600 0.075 0.000 2.476 231 M HA -0.017 4.458 4.480 -0.008 0.000 0.262 231 M C 1.943 178.243 176.300 -0.000 0.000 1.079 231 M CA 0.516 55.822 55.300 0.012 0.000 1.104 231 M CB -0.046 32.537 32.600 -0.029 0.000 1.409 231 M HN -0.124 nan 8.290 nan 0.000 0.467 232 V N -1.045 118.865 119.914 -0.007 0.000 2.346 232 V HA -0.131 3.984 4.120 -0.008 0.000 0.244 232 V C 2.154 178.286 176.094 0.064 0.000 1.037 232 V CA 2.077 64.377 62.300 -0.001 0.000 1.029 232 V CB -0.949 30.842 31.823 -0.053 0.000 0.663 232 V HN 0.633 nan 8.190 nan 0.000 0.454 233 T N -4.407 110.236 114.554 0.148 0.000 2.975 233 T HA 0.161 4.506 4.350 -0.008 0.000 0.261 233 T C 0.857 175.650 174.700 0.156 0.000 0.984 233 T CA -0.012 62.197 62.100 0.182 0.000 0.911 233 T CB 0.014 69.078 68.868 0.327 0.000 1.127 233 T HN 0.326 nan 8.240 nan 0.000 0.514 234 N N 0.747 119.544 118.700 0.161 0.000 2.282 234 N HA 0.335 5.070 4.740 -0.008 0.000 0.240 234 N C 0.793 176.343 175.510 0.067 0.000 1.182 234 N CA -0.181 52.941 53.050 0.120 0.000 0.874 234 N CB 0.588 39.172 38.487 0.161 0.000 1.126 234 N HN 0.259 nan 8.380 nan 0.000 0.516 235 M N 0.637 120.265 119.600 0.046 0.000 2.630 235 M HA 0.008 4.483 4.480 -0.008 0.000 0.254 235 M C 1.380 177.686 176.300 0.010 0.000 1.092 235 M CA 0.629 55.938 55.300 0.015 0.000 1.087 235 M CB -0.550 32.053 32.600 0.006 0.000 1.453 235 M HN 0.250 nan 8.290 nan 0.000 0.509 236 N N 0.832 119.544 118.700 0.019 0.000 2.396 236 N HA -0.050 4.685 4.740 -0.008 0.000 0.180 236 N C 0.336 175.854 175.510 0.013 0.000 1.028 236 N CA 0.389 53.447 53.050 0.014 0.000 0.893 236 N CB -0.436 38.060 38.487 0.016 0.000 0.967 236 N HN 0.168 nan 8.380 nan 0.000 0.440 237 V N 3.137 123.063 119.914 0.019 0.000 2.470 237 V HA 0.094 4.209 4.120 -0.008 0.000 0.276 237 V C -1.172 174.924 176.094 0.003 0.000 1.040 237 V CA -1.018 61.294 62.300 0.019 0.000 1.008 237 V CB 1.164 33.007 31.823 0.034 0.000 0.990 237 V HN 0.034 nan 8.190 nan 0.000 0.477 238 P HA -0.175 nan 4.420 nan 0.000 0.216 238 P C 1.685 178.972 177.300 -0.021 0.000 1.153 238 P CA 1.166 64.262 63.100 -0.008 0.000 0.858 238 P CB 0.245 31.944 31.700 -0.002 0.000 0.789 239 K N -0.752 119.640 120.400 -0.013 0.000 2.097 239 K HA -0.150 4.165 4.320 -0.008 0.000 0.206 239 K C 1.784 178.339 176.600 -0.076 0.000 1.049 239 K CA 1.561 57.831 56.287 -0.027 0.000 0.933 239 K CB -0.543 31.958 32.500 0.002 0.000 0.717 239 K HN 0.116 nan 8.250 nan 0.000 0.442 240 c N -0.353 118.207 118.600 -0.067 0.000 2.453 240 c HA -0.034 4.531 4.570 -0.008 0.000 0.277 240 c C 2.971 176.972 174.090 -0.149 0.000 1.262 240 c CA 1.086 57.339 56.329 -0.126 0.000 1.718 240 c CB -0.715 41.771 42.510 -0.041 0.000 2.031 240 c HN 0.622 nan 8.230 nan 0.000 0.480 241 S N 0.714 116.365 115.700 -0.082 0.000 2.382 241 S HA -0.074 4.391 4.470 -0.008 0.000 0.228 241 S C 1.941 176.487 174.600 -0.089 0.000 1.027 241 S CA 1.877 60.033 58.200 -0.074 0.000 0.991 241 S CB -0.522 62.654 63.200 -0.041 0.000 0.823 241 S HN 0.662 nan 8.310 nan 0.000 0.469 242 G N -0.024 108.724 108.800 -0.086 0.000 2.443 242 G HA2 0.129 4.084 3.960 -0.008 0.000 0.219 242 G HA3 0.129 4.084 3.960 -0.008 0.000 0.219 242 G C 1.370 176.201 174.900 -0.115 0.000 1.131 242 G CA 0.725 45.777 45.100 -0.078 0.000 0.775 242 G HN 0.662 nan 8.290 nan 0.000 0.547 243 A N 0.337 123.035 122.820 -0.204 0.000 2.195 243 A HA 0.661 4.976 4.320 -0.008 0.000 0.210 243 A C 2.538 179.893 177.584 -0.381 0.000 1.165 243 A CA 1.260 53.105 52.037 -0.321 0.000 0.806 243 A CB -0.193 18.478 19.000 -0.549 0.000 0.847 243 A HN 0.488 nan 8.150 nan 0.000 0.482 244 A N 0.951 123.599 122.820 -0.287 0.000 1.883 244 A HA -0.152 4.163 4.320 -0.008 0.000 0.217 244 A C 2.522 180.057 177.584 -0.081 0.000 1.186 244 A CA 2.387 54.301 52.037 -0.204 0.000 0.624 244 A CB -1.028 17.898 19.000 -0.124 0.000 0.822 244 A HN 0.989 nan 8.150 nan 0.000 0.444 245 S N -1.109 114.555 115.700 -0.059 0.000 2.399 245 S HA -0.142 4.323 4.470 -0.008 0.000 0.231 245 S C 1.828 176.434 174.600 0.011 0.000 1.022 245 S CA 1.929 60.118 58.200 -0.018 0.000 0.983 245 S CB -1.105 62.083 63.200 -0.019 0.000 0.803 245 S HN 0.495 nan 8.310 nan 0.000 0.480 246 T N 1.168 115.726 114.554 0.006 0.000 2.737 246 T HA 0.012 4.358 4.350 -0.008 0.000 0.265 246 T C 1.480 176.263 174.700 0.139 0.000 1.038 246 T CA 1.329 63.458 62.100 0.048 0.000 1.144 246 T CB -0.515 68.374 68.868 0.034 0.000 0.866 246 T HN 0.398 nan 8.240 nan 0.000 0.434 247 Y N 1.777 122.050 120.300 -0.046 0.000 2.128 247 Y HA -0.092 4.453 4.550 -0.009 0.000 0.284 247 Y C 2.646 178.535 175.900 -0.018 0.000 1.154 247 Y CA 0.727 58.800 58.100 -0.044 0.000 1.149 247 Y CB -0.784 37.663 38.460 -0.022 0.000 0.976 247 Y HN 0.144 nan 8.280 nan 0.000 0.505 248 R N 0.651 121.243 120.500 0.152 0.000 2.070 248 R HA -0.176 4.159 4.340 -0.008 0.000 0.233 248 R C 1.999 178.350 176.300 0.084 0.000 1.137 248 R CA 2.005 58.156 56.100 0.086 0.000 0.945 248 R CB -0.282 30.043 30.300 0.042 0.000 0.845 248 R HN 0.374 nan 8.270 nan 0.000 0.430 249 E N 0.472 120.718 120.200 0.076 0.000 2.077 249 E HA -0.174 4.171 4.350 -0.008 0.000 0.193 249 E C 2.087 178.767 176.600 0.133 0.000 0.989 249 E CA 1.449 57.899 56.400 0.085 0.000 0.800 249 E CB -0.064 29.668 29.700 0.054 0.000 0.746 249 E HN 0.388 nan 8.360 nan 0.000 0.452 250 L N 0.540 121.833 121.223 0.116 0.000 2.217 250 L HA -0.103 4.232 4.340 -0.008 0.000 0.211 250 L C 2.403 179.430 176.870 0.262 0.000 1.107 250 L CA 0.845 55.793 54.840 0.180 0.000 0.783 250 L CB -0.393 41.660 42.059 -0.011 0.000 0.919 250 L HN 0.170 nan 8.230 nan 0.000 0.442 251 T N 0.365 115.018 114.554 0.164 0.000 2.708 251 T HA -0.138 4.208 4.350 -0.008 0.000 0.266 251 T C 1.938 176.742 174.700 0.172 0.000 1.037 251 T CA 1.307 63.510 62.100 0.171 0.000 1.146 251 T CB -0.157 68.786 68.868 0.124 0.000 0.865 251 T HN 0.178 nan 8.240 nan 0.000 0.435 252 I N -0.092 120.564 120.570 0.144 0.000 2.208 252 I HA -0.195 3.970 4.170 -0.008 0.000 0.245 252 I C 2.244 178.444 176.117 0.137 0.000 1.097 252 I CA 1.429 62.793 61.300 0.108 0.000 1.363 252 I CB -0.372 37.676 38.000 0.081 0.000 1.051 252 I HN 0.215 nan 8.210 nan 0.000 0.413 253 Y N 1.564 121.918 120.300 0.088 0.000 2.128 253 Y HA -0.330 4.215 4.550 -0.008 0.000 0.284 253 Y C 2.536 178.495 175.900 0.099 0.000 1.154 253 Y CA 1.662 59.819 58.100 0.095 0.000 1.149 253 Y CB -0.369 38.172 38.460 0.136 0.000 0.976 253 Y HN 0.133 nan 8.280 nan 0.000 0.505 254 A N 0.143 123.114 122.820 0.253 0.000 1.902 254 A HA -0.160 4.155 4.320 -0.008 0.000 0.217 254 A C 2.290 179.893 177.584 0.031 0.000 1.181 254 A CA 1.813 53.939 52.037 0.149 0.000 0.623 254 A CB -1.152 18.010 19.000 0.271 0.000 0.818 254 A HN 0.548 nan 8.150 nan 0.000 0.443 255 L N -0.871 120.381 121.223 0.047 0.000 2.042 255 L HA -0.223 4.112 4.340 -0.008 0.000 0.210 255 L C 2.599 179.439 176.870 -0.049 0.000 1.076 255 L CA 1.829 56.673 54.840 0.007 0.000 0.749 255 L CB -0.481 41.591 42.059 0.021 0.000 0.893 255 L HN 0.385 nan 8.230 nan 0.000 0.432 256 K N -0.744 119.607 120.400 -0.083 0.000 2.076 256 K HA -0.107 4.208 4.320 -0.008 0.000 0.204 256 K C 2.211 178.712 176.600 -0.164 0.000 1.051 256 K CA 0.736 56.949 56.287 -0.123 0.000 0.949 256 K CB -0.019 32.402 32.500 -0.132 0.000 0.726 256 K HN 0.197 nan 8.250 nan 0.000 0.443 257 Q N 0.548 120.197 119.800 -0.250 0.000 2.224 257 Q HA -0.019 4.316 4.340 -0.008 0.000 0.203 257 Q C 1.724 177.639 176.000 -0.141 0.000 0.970 257 Q CA 1.058 56.708 55.803 -0.254 0.000 0.865 257 Q CB 0.173 28.668 28.738 -0.406 0.000 0.922 257 Q HN 0.348 nan 8.270 nan 0.000 0.445 258 L N 0.575 121.734 121.223 -0.107 0.000 2.667 258 L HA 0.142 4.478 4.340 -0.008 0.000 0.232 258 L C 0.323 177.146 176.870 -0.078 0.000 1.138 258 L CA -0.295 54.496 54.840 -0.081 0.000 0.921 258 L CB 0.165 42.187 42.059 -0.063 0.000 1.180 258 L HN -0.088 nan 8.230 nan 0.000 0.487 259 D N 2.027 122.381 120.400 -0.076 0.000 2.498 259 D HA 0.262 4.897 4.640 -0.008 0.000 0.229 259 D C -0.405 175.860 176.300 -0.059 0.000 1.188 259 D CA 0.344 54.303 54.000 -0.067 0.000 1.028 259 D CB -0.098 40.659 40.800 -0.071 0.000 1.087 259 D HN 0.117 nan 8.370 nan 0.000 0.510 260 L N 3.547 124.733 121.223 -0.061 0.000 2.342 260 L HA 0.421 4.756 4.340 -0.008 0.000 0.271 260 L C -1.416 175.451 176.870 -0.005 0.000 1.008 260 L CA -2.259 52.568 54.840 -0.022 0.000 0.818 260 L CB 2.087 44.139 42.059 -0.011 0.000 1.296 260 L HN 0.019 nan 8.230 nan 0.000 0.427 261 P HA -0.165 nan 4.420 nan 0.000 0.219 261 P C 0.858 178.258 177.300 0.167 0.000 1.146 261 P CA 1.214 64.341 63.100 0.045 0.000 0.808 261 P CB -0.032 31.691 31.700 0.038 0.000 0.779 262 H N -2.531 116.610 119.070 0.118 0.000 2.526 262 H HA 0.225 4.776 4.556 -0.008 0.000 0.274 262 H C -0.023 175.401 175.328 0.161 0.000 0.999 262 H CA 0.041 56.195 56.048 0.176 0.000 1.157 262 H CB -0.478 29.331 29.762 0.079 0.000 1.407 262 H HN -0.084 nan 8.280 nan 0.000 0.568 263 V N 1.263 121.079 119.914 -0.163 0.000 2.667 263 V HA 0.678 4.793 4.120 -0.008 0.000 0.308 263 V C 0.161 176.284 176.094 0.048 0.000 1.048 263 V CA -0.510 61.672 62.300 -0.198 0.000 0.928 263 V CB 1.509 33.149 31.823 -0.306 0.000 1.004 263 V HN 0.622 nan 8.190 nan 0.000 0.444 264 A N 5.032 127.826 122.820 -0.044 0.000 2.365 264 A HA 0.951 5.266 4.320 -0.008 0.000 0.318 264 A C -0.811 176.745 177.584 -0.048 0.000 1.091 264 A CA -0.659 51.368 52.037 -0.016 0.000 0.763 264 A CB 1.532 20.497 19.000 -0.058 0.000 1.248 264 A HN 0.784 nan 8.150 nan 0.000 0.442 265 M N 1.328 120.844 119.600 -0.141 0.000 2.464 265 M HA 0.487 4.962 4.480 -0.008 0.000 0.308 265 M C -1.900 174.215 176.300 -0.309 0.000 1.127 265 M CA -0.167 55.079 55.300 -0.090 0.000 0.913 265 M CB 2.189 34.769 32.600 -0.034 0.000 1.689 265 M HN 0.694 nan 8.290 nan 0.000 0.445 266 Y N 2.297 122.610 120.300 0.022 0.000 2.326 266 Y HA 0.493 5.037 4.550 -0.010 0.000 0.329 266 Y C -0.262 175.612 175.900 -0.043 0.000 0.973 266 Y CA -0.676 57.405 58.100 -0.031 0.000 1.162 266 Y CB 1.506 39.941 38.460 -0.043 0.000 1.147 266 Y HN 0.579 nan 8.280 nan 0.000 0.456 267 M N 2.450 122.090 119.600 0.068 0.000 2.233 267 M HA 0.092 4.567 4.480 -0.008 0.000 0.350 267 M C -0.054 176.230 176.300 -0.026 0.000 1.176 267 M CA 0.016 55.353 55.300 0.062 0.000 1.150 267 M CB 0.426 33.117 32.600 0.151 0.000 1.530 267 M HN 0.687 nan 8.290 nan 0.000 0.459 268 D N 1.958 122.359 120.400 0.002 0.000 2.488 268 D HA 0.212 4.847 4.640 -0.008 0.000 0.238 268 D C -0.315 175.926 176.300 -0.099 0.000 1.138 268 D CA 0.363 54.346 54.000 -0.029 0.000 0.873 268 D CB 0.722 41.524 40.800 0.004 0.000 1.183 268 D HN 0.660 nan 8.370 nan 0.000 0.458 269 A N 3.422 126.180 122.820 -0.104 0.000 2.806 269 A HA 0.629 4.944 4.320 -0.008 0.000 0.266 269 A C 0.892 178.499 177.584 0.038 0.000 0.926 269 A CA 0.201 52.147 52.037 -0.152 0.000 1.068 269 A CB -0.238 18.610 19.000 -0.252 0.000 1.189 269 A HN 0.992 nan 8.150 nan 0.000 0.481 270 G N 0.797 109.607 108.800 0.016 0.000 2.566 270 G HA2 -0.039 3.916 3.960 -0.008 0.000 0.280 270 G HA3 -0.039 3.916 3.960 -0.008 0.000 0.280 270 G C -0.051 175.010 174.900 0.268 0.000 1.225 270 G CA 1.134 46.286 45.100 0.086 0.000 0.966 270 G HN 2.407 nan 8.290 nan 0.000 0.560 271 H N -3.935 115.174 119.070 0.064 0.000 2.960 271 H HA 0.789 5.339 4.556 -0.009 0.000 0.323 271 H C 1.168 176.199 175.328 -0.495 0.000 1.326 271 H CA 0.365 56.412 56.048 -0.002 0.000 1.124 271 H CB 0.899 30.705 29.762 0.073 0.000 1.853 271 H HN 1.316 nan 8.280 nan 0.000 0.536 272 A N 0.378 122.991 122.820 -0.344 0.000 1.940 272 A HA -0.017 4.298 4.320 -0.008 0.000 0.219 272 A C 2.078 179.126 177.584 -0.892 0.000 1.176 272 A CA 1.772 53.414 52.037 -0.658 0.000 0.631 272 A CB -1.423 17.584 19.000 0.012 0.000 0.814 272 A HN 0.929 nan 8.150 nan 0.000 0.446 273 G N -3.411 104.657 108.800 -1.219 0.000 3.088 273 G HA2 0.161 4.116 3.960 -0.008 0.000 0.212 273 G HA3 0.161 4.116 3.960 -0.008 0.000 0.212 273 G C 0.815 175.210 174.900 -0.843 0.000 1.173 273 G CA 0.595 44.523 45.100 -1.954 0.000 0.779 273 G HN 0.556 nan 8.290 nan 0.000 0.540 274 W N 0.027 120.675 121.300 -1.087 0.000 3.905 274 W HA 0.345 5.000 4.660 -0.008 0.000 0.209 274 W C 1.585 177.914 176.519 -0.315 0.000 1.208 274 W CA 0.341 57.351 57.345 -0.557 0.000 2.556 274 W CB -0.473 28.620 29.460 -0.611 0.000 1.262 274 W HN -0.008 nan 8.180 nan 0.000 0.652 275 L N 1.188 122.196 121.223 -0.357 0.000 2.492 275 L HA 0.198 4.533 4.340 -0.008 0.000 0.223 275 L C 2.166 178.750 176.870 -0.477 0.000 1.132 275 L CA 1.049 55.647 54.840 -0.403 0.000 0.850 275 L CB -1.059 40.737 42.059 -0.439 0.000 0.966 275 L HN 0.243 nan 8.230 nan 0.000 0.454 276 G N -0.920 107.386 108.800 -0.823 0.000 2.712 276 G HA2 -0.121 3.834 3.960 -0.008 0.000 0.212 276 G HA3 -0.121 3.834 3.960 -0.008 0.000 0.212 276 G C 0.071 174.780 174.900 -0.317 0.000 1.142 276 G CA -0.522 44.165 45.100 -0.689 0.000 0.789 276 G HN 0.148 nan 8.290 nan 0.000 0.535 277 W N 0.546 121.711 121.300 -0.226 0.000 2.231 277 W HA 0.278 4.935 4.660 -0.004 0.000 0.341 277 W C -1.205 175.290 176.519 -0.040 0.000 1.298 277 W CA -1.678 55.618 57.345 -0.082 0.000 1.266 277 W CB 0.457 29.883 29.460 -0.057 0.000 1.172 277 W HN 0.002 nan 8.180 nan 0.000 0.568 278 P HA -0.283 nan 4.420 nan 0.000 0.216 278 P C 1.337 178.725 177.300 0.147 0.000 1.150 278 P CA 2.830 66.021 63.100 0.152 0.000 0.843 278 P CB 0.010 31.797 31.700 0.146 0.000 0.787 279 A N -1.075 121.847 122.820 0.169 0.000 2.119 279 A HA -0.122 4.193 4.320 -0.008 0.000 0.217 279 A C 1.864 179.506 177.584 0.096 0.000 1.153 279 A CA 1.402 53.506 52.037 0.112 0.000 0.692 279 A CB -0.829 18.222 19.000 0.085 0.000 0.799 279 A HN 0.152 nan 8.150 nan 0.000 0.458 280 N N -0.976 117.790 118.700 0.110 0.000 2.322 280 N HA 0.125 4.860 4.740 -0.008 0.000 0.181 280 N C 1.403 176.939 175.510 0.044 0.000 1.088 280 N CA 0.328 53.420 53.050 0.071 0.000 0.885 280 N CB 0.006 38.537 38.487 0.074 0.000 1.013 280 N HN 0.550 nan 8.380 nan 0.000 0.472 281 I N 0.874 121.473 120.570 0.048 0.000 2.353 281 I HA -0.198 3.967 4.170 -0.008 0.000 0.248 281 I C 2.345 178.550 176.117 0.146 0.000 1.119 281 I CA 1.073 62.389 61.300 0.028 0.000 1.417 281 I CB 0.221 38.243 38.000 0.037 0.000 1.078 281 I HN 0.096 nan 8.210 nan 0.000 0.421 282 Q N 0.805 120.690 119.800 0.142 0.000 2.079 282 Q HA -0.136 4.199 4.340 -0.008 0.000 0.200 282 Q C -0.700 175.392 176.000 0.153 0.000 0.974 282 Q CA 1.429 57.328 55.803 0.159 0.000 0.840 282 Q CB -0.621 28.190 28.738 0.120 0.000 0.898 282 Q HN 0.353 nan 8.270 nan 0.000 0.430 283 P HA -0.133 nan 4.420 nan 0.000 0.216 283 P C 0.721 178.094 177.300 0.123 0.000 1.150 283 P CA 1.959 65.115 63.100 0.094 0.000 0.837 283 P CB -0.193 31.545 31.700 0.063 0.000 0.786 284 A N 0.087 123.008 122.820 0.168 0.000 1.902 284 A HA -0.100 4.215 4.320 -0.008 0.000 0.217 284 A C 2.352 180.262 177.584 0.543 0.000 1.181 284 A CA 2.125 54.342 52.037 0.301 0.000 0.623 284 A CB -1.582 17.561 19.000 0.237 0.000 0.818 284 A HN 0.196 nan 8.150 nan 0.000 0.443 285 A N -0.356 122.802 122.820 0.562 0.000 1.902 285 A HA -0.201 4.114 4.320 -0.008 0.000 0.217 285 A C 2.027 179.781 177.584 0.283 0.000 1.181 285 A CA 1.879 54.192 52.037 0.459 0.000 0.623 285 A CB -0.595 18.613 19.000 0.346 0.000 0.818 285 A HN 0.674 nan 8.150 nan 0.000 0.443 286 E N -0.465 119.857 120.200 0.202 0.000 2.058 286 E HA -0.193 4.152 4.350 -0.008 0.000 0.194 286 E C 1.974 178.634 176.600 0.099 0.000 0.997 286 E CA 1.222 57.700 56.400 0.130 0.000 0.801 286 E CB -0.172 29.583 29.700 0.091 0.000 0.746 286 E HN 0.493 nan 8.360 nan 0.000 0.450 287 L N 0.197 121.453 121.223 0.054 0.000 1.994 287 L HA -0.164 4.171 4.340 -0.008 0.000 0.208 287 L C 2.119 178.935 176.870 -0.091 0.000 1.071 287 L CA 1.798 56.584 54.840 -0.090 0.000 0.745 287 L CB -0.820 41.090 42.059 -0.249 0.000 0.892 287 L HN 0.220 nan 8.230 nan 0.000 0.431 288 F N 0.564 120.611 119.950 0.161 0.000 2.186 288 F HA -0.088 4.434 4.527 -0.008 0.000 0.299 288 F C 2.696 178.625 175.800 0.215 0.000 1.090 288 F CA 1.261 59.379 58.000 0.197 0.000 1.307 288 F CB -0.906 38.239 39.000 0.241 0.000 1.019 288 F HN 0.189 nan 8.300 nan 0.000 0.489 289 A N -0.335 122.714 122.820 0.382 0.000 1.930 289 A HA -0.214 4.101 4.320 -0.008 0.000 0.217 289 A C 2.139 179.813 177.584 0.150 0.000 1.175 289 A CA 1.814 54.029 52.037 0.298 0.000 0.627 289 A CB -0.580 18.573 19.000 0.256 0.000 0.815 289 A HN 0.243 nan 8.150 nan 0.000 0.443 290 K N 0.155 120.616 120.400 0.100 0.000 2.057 290 K HA -0.048 4.267 4.320 -0.008 0.000 0.206 290 K C 1.655 178.264 176.600 0.015 0.000 1.050 290 K CA 1.365 57.677 56.287 0.040 0.000 0.935 290 K CB -0.367 32.145 32.500 0.021 0.000 0.715 290 K HN 0.350 nan 8.250 nan 0.000 0.439 291 I N 0.534 121.119 120.570 0.025 0.000 2.163 291 I HA -0.288 3.877 4.170 -0.008 0.000 0.243 291 I C 2.148 178.264 176.117 -0.001 0.000 1.085 291 I CA 1.416 62.727 61.300 0.019 0.000 1.347 291 I CB -1.085 36.943 38.000 0.046 0.000 1.044 291 I HN 0.215 nan 8.210 nan 0.000 0.408 292 Y N 2.028 122.196 120.300 -0.220 0.000 2.081 292 Y HA -0.292 4.254 4.550 -0.007 0.000 0.280 292 Y C 2.641 178.384 175.900 -0.262 0.000 1.163 292 Y CA 2.076 59.926 58.100 -0.417 0.000 1.135 292 Y CB -0.521 37.363 38.460 -0.961 0.000 0.970 292 Y HN 0.249 nan 8.280 nan 0.000 0.498 293 E N -0.414 119.663 120.200 -0.205 0.000 2.038 293 E HA -0.244 4.101 4.350 -0.008 0.000 0.195 293 E C 1.788 178.282 176.600 -0.177 0.000 1.000 293 E CA 1.556 57.829 56.400 -0.212 0.000 0.803 293 E CB -0.177 29.477 29.700 -0.075 0.000 0.750 293 E HN 0.498 nan 8.360 nan 0.000 0.448 294 D N -0.324 120.012 120.400 -0.107 0.000 2.264 294 D HA -0.084 4.551 4.640 -0.008 0.000 0.208 294 D C 1.337 177.586 176.300 -0.085 0.000 0.966 294 D CA 0.876 54.832 54.000 -0.074 0.000 0.864 294 D CB -0.061 40.717 40.800 -0.036 0.000 0.933 294 D HN 0.157 nan 8.370 nan 0.000 0.499 295 A N -0.310 122.440 122.820 -0.116 0.000 2.238 295 A HA 0.415 4.730 4.320 -0.008 0.000 0.208 295 A C 1.693 179.176 177.584 -0.169 0.000 1.177 295 A CA 0.880 52.849 52.037 -0.114 0.000 0.804 295 A CB -0.251 18.693 19.000 -0.094 0.000 0.823 295 A HN 0.215 nan 8.150 nan 0.000 0.482 296 G N -0.134 108.535 108.800 -0.219 0.000 2.137 296 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.237 296 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.237 296 G C 0.242 174.936 174.900 -0.343 0.000 1.002 296 G CA 0.178 45.140 45.100 -0.230 0.000 0.702 296 G HN 0.715 nan 8.290 nan 0.000 0.515 297 K N -1.630 118.403 120.400 -0.612 0.000 3.451 297 K HA -0.170 4.145 4.320 -0.008 0.000 0.273 297 K C -2.203 174.143 176.600 -0.423 0.000 0.944 297 K CA 0.772 56.467 56.287 -0.987 0.000 0.734 297 K CB -1.240 30.718 32.500 -0.904 0.000 1.437 297 K HN 0.513 nan 8.250 nan 0.000 0.454 298 P HA -0.042 nan 4.420 nan 0.000 0.265 298 P C 0.715 177.984 177.300 -0.052 0.000 1.193 298 P CA -0.099 62.929 63.100 -0.121 0.000 0.765 298 P CB 0.756 32.405 31.700 -0.086 0.000 0.823 299 R N 3.613 124.076 120.500 -0.061 0.000 2.117 299 R HA -0.221 4.114 4.340 -0.008 0.000 0.243 299 R C 1.716 177.992 176.300 -0.039 0.000 1.143 299 R CA 1.996 58.065 56.100 -0.051 0.000 0.968 299 R CB -0.754 29.493 30.300 -0.087 0.000 0.863 299 R HN 0.539 nan 8.270 nan 0.000 0.444 300 A N 0.585 123.382 122.820 -0.038 0.000 2.067 300 A HA 0.031 4.346 4.320 -0.008 0.000 0.219 300 A C 0.861 178.429 177.584 -0.026 0.000 1.158 300 A CA 0.625 52.654 52.037 -0.014 0.000 0.661 300 A CB 0.004 18.989 19.000 -0.026 0.000 0.801 300 A HN 0.146 nan 8.150 nan 0.000 0.452 301 V N 1.810 121.718 119.914 -0.009 0.000 2.415 301 V HA 0.072 4.187 4.120 -0.008 0.000 0.267 301 V C 1.299 177.345 176.094 -0.079 0.000 1.042 301 V CA -0.168 62.113 62.300 -0.033 0.000 1.000 301 V CB 0.478 32.353 31.823 0.086 0.000 1.015 301 V HN 0.429 nan 8.190 nan 0.000 0.478 302 R N 3.150 123.461 120.500 -0.316 0.000 2.173 302 R HA 0.294 4.629 4.340 -0.008 0.000 0.208 302 R C 1.062 177.167 176.300 -0.324 0.000 1.035 302 R CA 0.921 56.817 56.100 -0.340 0.000 1.004 302 R CB 0.473 30.437 30.300 -0.559 0.000 0.917 302 R HN 0.911 nan 8.270 nan 0.000 0.462 303 G N -0.465 108.111 108.800 -0.372 0.000 2.553 303 G HA2 0.133 4.088 3.960 -0.008 0.000 0.106 303 G HA3 0.133 4.088 3.960 -0.008 0.000 0.106 303 G C -1.569 173.138 174.900 -0.323 0.000 1.126 303 G CA -0.786 44.041 45.100 -0.455 0.000 1.075 303 G HN 0.024 nan 8.290 nan 0.000 0.472 304 L N 0.459 121.397 121.223 -0.476 0.000 2.371 304 L HA 0.815 5.150 4.340 -0.008 0.000 0.262 304 L C 0.013 176.800 176.870 -0.138 0.000 1.006 304 L CA -1.008 53.596 54.840 -0.394 0.000 0.818 304 L CB 2.319 43.929 42.059 -0.748 0.000 1.354 304 L HN 0.958 nan 8.230 nan 0.000 0.415 305 A N 0.755 123.545 122.820 -0.049 0.000 2.318 305 A HA 0.819 5.134 4.320 -0.008 0.000 0.324 305 A C -0.284 177.337 177.584 0.062 0.000 1.170 305 A CA -0.396 51.622 52.037 -0.031 0.000 0.810 305 A CB 1.312 20.242 19.000 -0.116 0.000 1.198 305 A HN 0.695 nan 8.150 nan 0.000 0.484 306 T N -0.829 113.810 114.554 0.141 0.000 2.916 306 T HA 0.553 4.898 4.350 -0.008 0.000 0.292 306 T C 0.242 175.056 174.700 0.191 0.000 1.055 306 T CA -0.200 62.040 62.100 0.233 0.000 1.009 306 T CB 1.330 70.416 68.868 0.363 0.000 1.118 306 T HN 1.226 nan 8.240 nan 0.000 0.497 307 N N -0.461 118.381 118.700 0.238 0.000 2.828 307 N HA -0.160 4.575 4.740 -0.008 0.000 0.248 307 N C -0.283 175.258 175.510 0.052 0.000 1.044 307 N CA 0.852 53.999 53.050 0.162 0.000 0.851 307 N CB -1.728 36.869 38.487 0.182 0.000 1.136 307 N HN 0.710 nan 8.380 nan 0.000 0.572 308 V N 0.724 120.667 119.914 0.047 0.000 2.509 308 V HA 0.262 4.377 4.120 -0.008 0.000 0.297 308 V C 1.761 177.851 176.094 -0.007 0.000 1.014 308 V CA 1.051 63.356 62.300 0.009 0.000 1.127 308 V CB 0.076 31.878 31.823 -0.034 0.000 0.925 308 V HN 0.696 nan 8.190 nan 0.000 0.480 309 A N 3.517 126.318 122.820 -0.030 0.000 3.153 309 A HA -0.216 4.099 4.320 -0.008 0.000 0.265 309 A C 0.729 178.097 177.584 -0.360 0.000 1.212 309 A CA 1.521 53.469 52.037 -0.148 0.000 1.018 309 A CB -2.044 16.895 19.000 -0.101 0.000 1.130 309 A HN 0.790 nan 8.150 nan 0.000 0.873 310 N N -2.593 115.888 118.700 -0.364 0.000 2.813 310 N HA 0.699 5.434 4.740 -0.008 0.000 0.320 310 N C -0.008 175.184 175.510 -0.531 0.000 1.315 310 N CA 0.010 52.746 53.050 -0.524 0.000 0.871 310 N CB 0.606 38.857 38.487 -0.393 0.000 1.241 310 N HN 0.238 nan 8.380 nan 0.000 0.602 311 Y N -0.826 119.496 120.300 0.036 0.000 2.675 311 Y HA 0.315 4.859 4.550 -0.009 0.000 0.248 311 Y C -0.212 175.762 175.900 0.123 0.000 1.161 311 Y CA -0.722 57.415 58.100 0.062 0.000 1.203 311 Y CB 0.027 38.511 38.460 0.040 0.000 1.262 311 Y HN 0.212 nan 8.280 nan 0.000 0.544 312 N N 1.678 120.548 118.700 0.283 0.000 2.415 312 N HA 0.303 5.038 4.740 -0.008 0.000 0.248 312 N C 0.250 175.917 175.510 0.262 0.000 1.271 312 N CA 0.108 53.362 53.050 0.340 0.000 0.913 312 N CB 0.722 39.461 38.487 0.421 0.000 1.129 312 N HN 0.268 nan 8.380 nan 0.000 0.444 313 A N 1.258 124.218 122.820 0.232 0.000 2.386 313 A HA 0.033 4.348 4.320 -0.008 0.000 0.248 313 A C 1.158 178.879 177.584 0.229 0.000 1.082 313 A CA -0.601 51.549 52.037 0.187 0.000 0.789 313 A CB -0.006 19.071 19.000 0.128 0.000 1.025 313 A HN 0.924 nan 8.150 nan 0.000 0.490 314 W N 1.920 123.250 121.300 0.049 0.000 2.381 314 W HA 0.044 4.698 4.660 -0.009 0.000 0.321 314 W C 0.165 176.713 176.519 0.048 0.000 1.196 314 W CA 1.547 58.917 57.345 0.042 0.000 1.304 314 W CB -0.021 29.391 29.460 -0.079 0.000 1.166 314 W HN 0.624 nan 8.180 nan 0.000 0.473 315 S N 0.891 116.401 115.700 -0.316 0.000 2.706 315 S HA 0.416 4.881 4.470 -0.008 0.000 0.270 315 S C -1.050 173.502 174.600 -0.081 0.000 1.163 315 S CA -0.558 57.407 58.200 -0.391 0.000 1.042 315 S CB 0.430 63.251 63.200 -0.631 0.000 1.079 315 S HN 0.223 nan 8.310 nan 0.000 0.474 316 V N 2.828 122.759 119.914 0.029 0.000 3.001 316 V HA 0.753 4.868 4.120 -0.008 0.000 0.314 316 V C 1.085 177.266 176.094 0.144 0.000 1.099 316 V CA -0.121 62.227 62.300 0.080 0.000 0.989 316 V CB 1.352 33.216 31.823 0.068 0.000 1.040 316 V HN 0.862 nan 8.190 nan 0.000 0.434 317 S N 1.152 116.885 115.700 0.055 0.000 2.395 317 S HA 0.043 4.508 4.470 -0.008 0.000 0.225 317 S C 0.948 175.521 174.600 -0.045 0.000 1.027 317 S CA 0.691 58.913 58.200 0.037 0.000 0.965 317 S CB -0.453 62.746 63.200 -0.001 0.000 0.812 317 S HN 1.739 nan 8.310 nan 0.000 0.482 318 S N 2.021 117.633 115.700 -0.146 0.000 2.513 318 S HA 0.642 5.107 4.470 -0.008 0.000 0.299 318 S C -3.278 170.981 174.600 -0.567 0.000 1.087 318 S CA -1.836 56.165 58.200 -0.332 0.000 1.012 318 S CB 1.602 64.658 63.200 -0.240 0.000 1.044 318 S HN 0.143 nan 8.310 nan 0.000 0.485 319 P HA 0.287 nan 4.420 nan 0.000 0.267 319 P C -2.654 174.259 177.300 -0.645 0.000 1.209 319 P CA -0.941 61.512 63.100 -1.077 0.000 0.763 319 P CB -0.785 30.313 31.700 -1.003 0.000 0.816 320 P HA 0.037 nan 4.420 nan 0.000 0.267 320 P C -1.475 175.299 177.300 -0.876 0.000 1.200 320 P CA -1.090 61.538 63.100 -0.785 0.000 0.772 320 P CB -0.444 30.609 31.700 -1.079 0.000 0.855 321 P HA -0.186 nan 4.420 nan 0.000 0.216 321 P C 0.995 178.064 177.300 -0.384 0.000 1.150 321 P CA 1.819 64.668 63.100 -0.418 0.000 0.837 321 P CB -0.448 31.123 31.700 -0.216 0.000 0.786 322 Y N -0.189 119.983 120.300 -0.212 0.000 2.578 322 Y HA 0.086 4.632 4.550 -0.007 0.000 0.297 322 Y C 1.993 177.756 175.900 -0.228 0.000 1.176 322 Y CA 0.932 58.929 58.100 -0.171 0.000 1.315 322 Y CB -2.164 36.198 38.460 -0.164 0.000 1.031 322 Y HN -0.028 nan 8.280 nan 0.000 0.524 323 T N -3.344 110.840 114.554 -0.616 0.000 3.081 323 T HA 0.073 4.418 4.350 -0.008 0.000 0.255 323 T C 0.884 175.502 174.700 -0.136 0.000 1.113 323 T CA 0.230 61.932 62.100 -0.663 0.000 1.082 323 T CB -0.447 67.777 68.868 -1.074 0.000 0.939 323 T HN 0.246 nan 8.240 nan 0.000 0.506 324 S N 3.181 118.826 115.700 -0.092 0.000 2.562 324 S HA 0.322 4.787 4.470 -0.008 0.000 0.281 324 S C -1.644 173.104 174.600 0.246 0.000 1.333 324 S CA -1.087 57.119 58.200 0.011 0.000 1.052 324 S CB 0.636 63.814 63.200 -0.037 0.000 0.884 324 S HN 0.359 nan 8.310 nan 0.000 0.506 325 P HA 0.201 nan 4.420 nan 0.000 0.257 325 P C -0.664 176.690 177.300 0.091 0.000 1.737 325 P CA -0.455 62.738 63.100 0.155 0.000 1.130 325 P CB -0.332 31.471 31.700 0.172 0.000 1.572 326 N N 3.002 121.616 118.700 -0.143 0.000 2.452 326 N HA 0.029 4.764 4.740 -0.008 0.000 0.266 326 N C -1.053 174.345 175.510 -0.187 0.000 1.209 326 N CA -1.623 51.127 53.050 -0.500 0.000 0.929 326 N CB 0.974 38.761 38.487 -1.166 0.000 1.063 326 N HN 0.072 nan 8.380 nan 0.000 0.472 327 P HA -0.059 nan 4.420 nan 0.000 0.223 327 P C -0.488 176.714 177.300 -0.163 0.000 1.151 327 P CA 0.829 63.899 63.100 -0.050 0.000 0.787 327 P CB 0.311 32.011 31.700 0.000 0.000 0.788 328 N N 0.784 119.369 118.700 -0.192 0.000 3.034 328 N HA 0.046 4.781 4.740 -0.008 0.000 0.265 328 N C 0.494 175.897 175.510 -0.178 0.000 1.166 328 N CA -0.272 52.652 53.050 -0.211 0.000 1.081 328 N CB -0.368 38.056 38.487 -0.106 0.000 1.378 328 N HN 0.368 nan 8.380 nan 0.000 0.520 329 Y N -0.781 119.369 120.300 -0.251 0.000 2.466 329 Y HA 0.274 4.819 4.550 -0.009 0.000 0.272 329 Y C -0.316 175.543 175.900 -0.068 0.000 1.169 329 Y CA -0.942 57.038 58.100 -0.199 0.000 1.285 329 Y CB 0.092 38.315 38.460 -0.394 0.000 1.078 329 Y HN 0.059 nan 8.280 nan 0.000 0.523 330 D N -1.941 118.323 120.400 -0.226 0.000 2.610 330 D HA 0.161 4.796 4.640 -0.008 0.000 0.271 330 D C 0.480 176.800 176.300 0.034 0.000 1.174 330 D CA -0.738 53.247 54.000 -0.024 0.000 0.949 330 D CB 0.681 41.418 40.800 -0.105 0.000 1.430 330 D HN -0.112 nan 8.370 nan 0.000 0.467 331 E N 0.044 120.315 120.200 0.119 0.000 2.150 331 E HA -0.141 4.204 4.350 -0.008 0.000 0.193 331 E C 1.501 178.090 176.600 -0.018 0.000 0.985 331 E CA 0.826 57.358 56.400 0.219 0.000 0.814 331 E CB -0.025 29.922 29.700 0.412 0.000 0.752 331 E HN 0.605 nan 8.360 nan 0.000 0.466 332 K N 0.357 120.457 120.400 -0.500 0.000 2.026 332 K HA -0.192 4.123 4.320 -0.008 0.000 0.208 332 K C 1.991 178.341 176.600 -0.416 0.000 1.048 332 K CA 1.452 57.213 56.287 -0.877 0.000 0.929 332 K CB -0.125 31.486 32.500 -1.481 0.000 0.713 332 K HN 0.108 nan 8.250 nan 0.000 0.439 333 H N -1.229 117.611 119.070 -0.384 0.000 2.319 333 H HA -0.172 4.383 4.556 -0.001 0.000 0.299 333 H C 1.817 177.089 175.328 -0.094 0.000 1.092 333 H CA 2.103 57.995 56.048 -0.259 0.000 1.302 333 H CB -0.441 29.098 29.762 -0.373 0.000 1.373 333 H HN 0.291 nan 8.280 nan 0.000 0.497 334 Y N 1.053 121.304 120.300 -0.080 0.000 2.097 334 Y HA -0.224 4.320 4.550 -0.009 0.000 0.282 334 Y C 2.206 178.053 175.900 -0.089 0.000 1.152 334 Y CA 1.492 59.535 58.100 -0.094 0.000 1.136 334 Y CB -0.853 37.549 38.460 -0.097 0.000 0.975 334 Y HN 0.164 nan 8.280 nan 0.000 0.498 335 I N 0.246 120.630 120.570 -0.310 0.000 2.226 335 I HA -0.284 3.881 4.170 -0.008 0.000 0.245 335 I C 2.299 178.280 176.117 -0.227 0.000 1.100 335 I CA 1.768 62.712 61.300 -0.592 0.000 1.374 335 I CB -0.425 37.125 38.000 -0.750 0.000 1.057 335 I HN 0.269 nan 8.210 nan 0.000 0.413 336 E N 0.709 120.872 120.200 -0.062 0.000 2.204 336 E HA -0.172 4.173 4.350 -0.008 0.000 0.194 336 E C 2.249 178.899 176.600 0.084 0.000 0.989 336 E CA 1.130 57.587 56.400 0.095 0.000 0.824 336 E CB -0.098 29.620 29.700 0.031 0.000 0.756 336 E HN 0.523 nan 8.360 nan 0.000 0.477 337 A N 0.510 123.369 122.820 0.064 0.000 1.975 337 A HA -0.086 4.230 4.320 -0.008 0.000 0.215 337 A C 1.792 179.475 177.584 0.165 0.000 1.170 337 A CA 0.504 52.606 52.037 0.109 0.000 0.656 337 A CB -0.252 18.820 19.000 0.120 0.000 0.821 337 A HN 0.244 nan 8.150 nan 0.000 0.449 338 F N 0.865 120.765 119.950 -0.083 0.000 2.219 338 F HA 0.072 4.592 4.527 -0.011 0.000 0.294 338 F C 2.153 177.897 175.800 -0.092 0.000 1.086 338 F CA 1.088 59.035 58.000 -0.088 0.000 1.330 338 F CB -0.457 38.374 39.000 -0.280 0.000 1.047 338 F HN 0.237 nan 8.300 nan 0.000 0.495 339 R N 1.683 122.115 120.500 -0.113 0.000 2.096 339 R HA -0.119 4.216 4.340 -0.008 0.000 0.240 339 R C -0.948 175.219 176.300 -0.222 0.000 1.139 339 R CA 2.185 58.104 56.100 -0.302 0.000 0.952 339 R CB -2.119 27.817 30.300 -0.608 0.000 0.854 339 R HN 0.196 nan 8.270 nan 0.000 0.436 340 P HA -0.119 nan 4.420 nan 0.000 0.218 340 P C 1.218 178.514 177.300 -0.007 0.000 1.149 340 P CA 1.311 64.393 63.100 -0.029 0.000 0.817 340 P CB -0.096 31.627 31.700 0.038 0.000 0.785 341 L N -1.248 119.993 121.223 0.030 0.000 2.056 341 L HA -0.130 4.205 4.340 -0.008 0.000 0.207 341 L C 2.793 179.677 176.870 0.025 0.000 1.078 341 L CA 1.213 56.095 54.840 0.070 0.000 0.749 341 L CB -1.159 41.000 42.059 0.167 0.000 0.901 341 L HN -0.117 nan 8.230 nan 0.000 0.433 342 L N -0.284 120.887 121.223 -0.087 0.000 2.046 342 L HA -0.227 4.108 4.340 -0.008 0.000 0.208 342 L C 2.673 179.503 176.870 -0.067 0.000 1.077 342 L CA 1.432 56.182 54.840 -0.149 0.000 0.747 342 L CB -0.446 41.316 42.059 -0.495 0.000 0.896 342 L HN 0.314 nan 8.230 nan 0.000 0.432 343 E N 0.229 120.366 120.200 -0.105 0.000 2.072 343 E HA -0.226 4.119 4.350 -0.008 0.000 0.191 343 E C 2.198 178.805 176.600 0.012 0.000 0.985 343 E CA 1.055 57.423 56.400 -0.054 0.000 0.801 343 E CB -0.027 29.620 29.700 -0.087 0.000 0.750 343 E HN 0.447 nan 8.360 nan 0.000 0.452 344 A N 0.847 123.677 122.820 0.017 0.000 2.070 344 A HA -0.115 4.200 4.320 -0.008 0.000 0.220 344 A C 1.881 179.497 177.584 0.054 0.000 1.159 344 A CA 1.037 53.097 52.037 0.037 0.000 0.656 344 A CB -0.282 18.741 19.000 0.040 0.000 0.800 344 A HN 0.152 nan 8.150 nan 0.000 0.453 345 R N -1.607 118.934 120.500 0.069 0.000 2.388 345 R HA 0.288 4.623 4.340 -0.008 0.000 0.247 345 R C 1.079 177.454 176.300 0.125 0.000 0.931 345 R CA 0.510 56.666 56.100 0.092 0.000 1.082 345 R CB 0.146 30.509 30.300 0.105 0.000 1.135 345 R HN 0.608 nan 8.270 nan 0.000 0.525 346 G N 0.722 109.599 108.800 0.127 0.000 2.179 346 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.220 346 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.220 346 G C -0.355 174.721 174.900 0.292 0.000 0.990 346 G CA -0.447 44.753 45.100 0.167 0.000 0.646 346 G HN 0.295 nan 8.290 nan 0.000 0.517 347 F N 3.161 123.116 119.950 0.009 0.000 2.552 347 F HA 0.557 5.081 4.527 -0.005 0.000 0.369 347 F C -2.419 173.220 175.800 -0.268 0.000 1.112 347 F CA -3.601 54.289 58.000 -0.183 0.000 1.129 347 F CB 1.853 40.681 39.000 -0.287 0.000 1.360 347 F HN -0.055 nan 8.300 nan 0.000 0.473 348 P HA 0.183 nan 4.420 nan 0.000 0.225 348 P C -0.263 176.820 177.300 -0.362 0.000 1.813 348 P CA 0.084 63.073 63.100 -0.185 0.000 1.013 348 P CB -0.038 31.631 31.700 -0.051 0.000 1.961 349 A N 3.208 125.559 122.820 -0.781 0.000 2.488 349 A HA 0.156 4.471 4.320 -0.008 0.000 0.249 349 A C 0.705 177.901 177.584 -0.647 0.000 1.083 349 A CA -0.047 51.355 52.037 -1.057 0.000 0.768 349 A CB 0.093 17.997 19.000 -1.826 0.000 1.017 349 A HN 0.327 nan 8.150 nan 0.000 0.496 350 Q N 0.546 120.095 119.800 -0.420 0.000 2.260 350 Q HA 0.554 4.889 4.340 -0.008 0.000 0.238 350 Q C -1.274 174.563 176.000 -0.271 0.000 0.948 350 Q CA 0.210 55.930 55.803 -0.137 0.000 0.895 350 Q CB 1.208 29.978 28.738 0.054 0.000 1.218 350 Q HN 0.614 nan 8.270 nan 0.000 0.470 351 F N 0.748 120.687 119.950 -0.019 0.000 2.561 351 F HA 0.529 5.053 4.527 -0.006 0.000 0.321 351 F C 0.369 176.030 175.800 -0.232 0.000 1.065 351 F CA -1.077 56.871 58.000 -0.087 0.000 0.934 351 F CB 1.330 40.252 39.000 -0.130 0.000 1.215 351 F HN 0.339 nan 8.300 nan 0.000 0.471 352 I N -0.009 120.443 120.570 -0.197 0.000 2.530 352 I HA 0.850 5.015 4.170 -0.008 0.000 0.297 352 I C -1.541 174.497 176.117 -0.133 0.000 1.011 352 I CA -1.073 60.011 61.300 -0.359 0.000 1.107 352 I CB 1.974 39.598 38.000 -0.627 0.000 1.285 352 I HN 0.219 nan 8.210 nan 0.000 0.436 353 V N 3.775 123.637 119.914 -0.087 0.000 2.483 353 V HA 0.266 4.381 4.120 -0.008 0.000 0.297 353 V C -0.408 175.778 176.094 0.152 0.000 1.027 353 V CA -0.392 61.971 62.300 0.106 0.000 0.855 353 V CB 1.413 33.380 31.823 0.238 0.000 0.995 353 V HN 0.769 nan 8.190 nan 0.000 0.424 354 D N 3.725 124.195 120.400 0.117 0.000 2.425 354 D HA 0.148 4.783 4.640 -0.008 0.000 0.247 354 D C 0.465 176.859 176.300 0.157 0.000 1.147 354 D CA 0.425 54.501 54.000 0.126 0.000 0.879 354 D CB 1.225 42.057 40.800 0.055 0.000 1.179 354 D HN 0.507 nan 8.370 nan 0.000 0.456 355 Q N 2.231 122.138 119.800 0.180 0.000 2.093 355 Q HA 0.170 4.505 4.340 -0.008 0.000 0.217 355 Q C 1.505 177.457 176.000 -0.079 0.000 0.785 355 Q CA -0.085 55.792 55.803 0.123 0.000 1.038 355 Q CB 1.240 30.075 28.738 0.161 0.000 1.190 355 Q HN 0.643 nan 8.270 nan 0.000 0.468 356 G N 1.123 109.724 108.800 -0.332 0.000 2.470 356 G HA2 -0.202 3.754 3.960 -0.008 0.000 0.220 356 G HA3 -0.202 3.754 3.960 -0.008 0.000 0.220 356 G C 1.187 175.748 174.900 -0.565 0.000 1.121 356 G CA 0.292 44.759 45.100 -1.055 0.000 0.766 356 G HN 0.133 nan 8.290 nan 0.000 0.553 357 R N -0.170 120.195 120.500 -0.224 0.000 2.690 357 R HA 0.273 4.608 4.340 -0.008 0.000 0.419 357 R C 0.487 176.833 176.300 0.077 0.000 1.090 357 R CA -0.068 55.994 56.100 -0.063 0.000 1.064 357 R CB 0.812 31.147 30.300 0.059 0.000 1.391 357 R HN 0.125 nan 8.270 nan 0.000 0.586 358 S N -0.337 115.388 115.700 0.041 0.000 2.559 358 S HA 0.072 4.537 4.470 -0.008 0.000 0.226 358 S C 1.614 176.264 174.600 0.084 0.000 1.000 358 S CA 0.033 58.293 58.200 0.101 0.000 0.948 358 S CB 1.148 64.416 63.200 0.114 0.000 0.870 358 S HN 0.572 nan 8.310 nan 0.000 0.497 359 G N 1.948 110.788 108.800 0.067 0.000 2.432 359 G HA2 -0.129 3.826 3.960 -0.008 0.000 0.219 359 G HA3 -0.129 3.826 3.960 -0.008 0.000 0.219 359 G C 0.564 175.491 174.900 0.045 0.000 1.135 359 G CA 0.470 45.613 45.100 0.071 0.000 0.767 359 G HN 0.397 nan 8.290 nan 0.000 0.550 360 K N 0.791 121.206 120.400 0.025 0.000 2.234 360 K HA 0.346 4.661 4.320 -0.008 0.000 0.277 360 K C -0.800 175.816 176.600 0.026 0.000 1.038 360 K CA -0.428 55.864 56.287 0.008 0.000 0.888 360 K CB 0.577 33.059 32.500 -0.029 0.000 1.091 360 K HN -0.024 nan 8.250 nan 0.000 0.467 361 Q N 3.991 123.806 119.800 0.024 0.000 2.347 361 Q HA 0.387 4.722 4.340 -0.008 0.000 0.271 361 Q C -2.194 173.807 176.000 0.001 0.000 1.064 361 Q CA -1.889 53.934 55.803 0.033 0.000 0.800 361 Q CB 1.629 30.390 28.738 0.039 0.000 1.304 361 Q HN 0.723 nan 8.270 nan 0.000 0.438 362 P HA 0.065 nan 4.420 nan 0.000 0.271 362 P C 0.022 177.373 177.300 0.085 0.000 1.244 362 P CA -0.108 63.025 63.100 0.054 0.000 0.793 362 P CB 0.447 32.145 31.700 -0.002 0.000 0.984 363 T N -3.573 111.071 114.554 0.150 0.000 2.771 363 T HA 0.377 4.722 4.350 -0.008 0.000 0.290 363 T C 1.326 175.996 174.700 -0.049 0.000 1.005 363 T CA -0.019 62.070 62.100 -0.018 0.000 0.944 363 T CB 0.133 68.915 68.868 -0.144 0.000 1.147 363 T HN 0.458 nan 8.240 nan 0.000 0.534 364 G N -0.575 108.138 108.800 -0.146 0.000 3.233 364 G HA2 0.164 4.119 3.960 -0.008 0.000 0.227 364 G HA3 0.164 4.119 3.960 -0.008 0.000 0.227 364 G C 0.363 175.157 174.900 -0.178 0.000 1.175 364 G CA -0.399 44.624 45.100 -0.129 0.000 0.781 364 G HN 0.734 nan 8.290 nan 0.000 0.542 365 Q N 0.339 119.942 119.800 -0.329 0.000 2.330 365 Q HA 0.138 4.473 4.340 -0.008 0.000 0.279 365 Q C 0.922 176.755 176.000 -0.278 0.000 1.024 365 Q CA 0.054 55.630 55.803 -0.379 0.000 0.900 365 Q CB 0.933 29.258 28.738 -0.688 0.000 1.221 365 Q HN 0.001 nan 8.270 nan 0.000 0.396 366 K N 1.407 121.738 120.400 -0.116 0.000 2.262 366 K HA 0.073 4.388 4.320 -0.008 0.000 0.200 366 K C 0.013 176.524 176.600 -0.148 0.000 1.049 366 K CA 0.917 57.171 56.287 -0.055 0.000 0.979 366 K CB 0.566 33.096 32.500 0.050 0.000 0.773 366 K HN 0.549 nan 8.250 nan 0.000 0.474 367 E N -1.436 118.496 120.200 -0.447 0.000 2.383 367 E HA 0.038 4.383 4.350 -0.008 0.000 0.275 367 E C -0.023 176.446 176.600 -0.219 0.000 0.918 367 E CA -0.569 55.607 56.400 -0.374 0.000 0.764 367 E CB 0.872 30.189 29.700 -0.639 0.000 1.252 367 E HN -0.092 nan 8.360 nan 0.000 0.449 368 W N 2.438 123.709 121.300 -0.048 0.000 2.402 368 W HA 0.024 4.677 4.660 -0.011 0.000 0.286 368 W C 1.484 178.077 176.519 0.124 0.000 1.221 368 W CA 1.934 59.340 57.345 0.102 0.000 1.257 368 W CB -0.277 29.396 29.460 0.355 0.000 1.120 368 W HN 0.697 nan 8.180 nan 0.000 0.551 369 G N -1.569 107.422 108.800 0.318 0.000 2.848 369 G HA2 -0.111 3.844 3.960 -0.008 0.000 0.208 369 G HA3 -0.111 3.844 3.960 -0.008 0.000 0.208 369 G C 0.036 175.141 174.900 0.342 0.000 1.152 369 G CA -0.274 44.996 45.100 0.284 0.000 0.789 369 G HN 0.323 nan 8.290 nan 0.000 0.531 370 H N 0.738 119.875 119.070 0.111 0.000 3.109 370 H HA 0.069 4.620 4.556 -0.008 0.000 0.266 370 H C 0.785 176.100 175.328 -0.022 0.000 1.334 370 H CA -0.838 55.179 56.048 -0.051 0.000 1.456 370 H CB 0.295 30.013 29.762 -0.074 0.000 1.587 370 H HN 0.627 nan 8.280 nan 0.000 0.500 371 W N 1.792 123.169 121.300 0.127 0.000 2.942 371 W HA 0.131 4.786 4.660 -0.009 0.000 0.263 371 W C -0.069 176.545 176.519 0.158 0.000 1.296 371 W CA -0.444 56.991 57.345 0.149 0.000 1.504 371 W CB -0.522 28.908 29.460 -0.049 0.000 1.096 371 W HN 0.337 nan 8.180 nan 0.000 0.639 372 c N 5.415 123.773 118.600 -0.403 0.000 2.303 372 c HA 0.239 4.804 4.570 -0.008 0.000 0.341 372 c C 0.890 174.915 174.090 -0.109 0.000 1.244 372 c CA -0.417 55.718 56.329 -0.323 0.000 1.765 372 c CB -1.495 40.497 42.510 -0.864 0.000 2.379 372 c HN 0.383 nan 8.230 nan 0.000 0.530 373 N N 3.362 122.044 118.700 -0.030 0.000 2.714 373 N HA -0.203 4.532 4.740 -0.008 0.000 0.252 373 N C -0.044 175.501 175.510 0.058 0.000 1.014 373 N CA 1.230 54.170 53.050 -0.183 0.000 0.735 373 N CB -1.206 37.267 38.487 -0.023 0.000 0.924 373 N HN 0.991 nan 8.380 nan 0.000 0.540 374 A N 0.454 123.279 122.820 0.009 0.000 2.477 374 A HA 0.426 4.741 4.320 -0.008 0.000 0.246 374 A C 1.253 178.780 177.584 -0.096 0.000 1.078 374 A CA -0.557 51.361 52.037 -0.198 0.000 0.770 374 A CB 0.237 18.817 19.000 -0.701 0.000 1.011 374 A HN 0.487 nan 8.150 nan 0.000 0.494 375 I N -0.184 120.316 120.570 -0.117 0.000 3.004 375 I HA 0.587 4.752 4.170 -0.008 0.000 0.287 375 I C 1.017 177.005 176.117 -0.215 0.000 1.144 375 I CA 0.299 61.508 61.300 -0.152 0.000 1.353 375 I CB 0.442 38.379 38.000 -0.105 0.000 1.417 375 I HN 1.247 nan 8.210 nan 0.000 0.602 376 G N 2.382 111.052 108.800 -0.217 0.000 2.221 376 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.265 376 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.265 376 G C 0.096 174.881 174.900 -0.192 0.000 1.041 376 G CA 0.401 45.392 45.100 -0.182 0.000 0.807 376 G HN 1.342 nan 8.290 nan 0.000 0.502 377 T N -2.438 111.966 114.554 -0.250 0.000 2.924 377 T HA 0.871 5.216 4.350 -0.008 0.000 0.291 377 T C 0.243 174.801 174.700 -0.237 0.000 1.045 377 T CA 0.055 62.037 62.100 -0.197 0.000 1.015 377 T CB 2.850 71.627 68.868 -0.152 0.000 1.103 377 T HN 1.592 nan 8.240 nan 0.000 0.496 378 G N 0.541 109.245 108.800 -0.159 0.000 2.619 378 G HA2 0.598 4.553 3.960 -0.008 0.000 0.296 378 G HA3 0.598 4.553 3.960 -0.008 0.000 0.296 378 G C -1.094 173.727 174.900 -0.130 0.000 1.334 378 G CA -0.966 44.031 45.100 -0.172 0.000 0.934 378 G HN 0.589 nan 8.290 nan 0.000 0.476 379 F N 0.646 120.578 119.950 -0.031 0.000 2.629 379 F HA 0.389 4.911 4.527 -0.009 0.000 0.369 379 F C 1.379 177.218 175.800 0.065 0.000 1.125 379 F CA 1.258 59.234 58.000 -0.041 0.000 1.330 379 F CB 0.873 40.038 39.000 0.274 0.000 1.071 379 F HN 0.546 nan 8.300 nan 0.000 0.595 380 G N 2.565 111.514 108.800 0.248 0.000 2.990 380 G HA2 0.562 4.517 3.960 -0.008 0.000 0.208 380 G HA3 0.562 4.517 3.960 -0.008 0.000 0.208 380 G C -0.587 174.566 174.900 0.422 0.000 1.334 380 G CA -1.158 44.093 45.100 0.252 0.000 1.024 380 G HN 0.676 nan 8.290 nan 0.000 0.574 381 M N 0.546 120.296 119.600 0.250 0.000 2.250 381 M HA 0.382 4.857 4.480 -0.008 0.000 0.337 381 M C 0.077 176.555 176.300 0.297 0.000 1.161 381 M CA -0.085 55.311 55.300 0.160 0.000 1.088 381 M CB 0.369 32.937 32.600 -0.054 0.000 1.639 381 M HN 0.106 nan 8.290 nan 0.000 0.447 382 R N 1.947 122.504 120.500 0.095 0.000 2.594 382 R HA 0.371 4.706 4.340 -0.008 0.000 0.272 382 R C -2.451 173.797 176.300 -0.085 0.000 1.074 382 R CA -1.819 54.221 56.100 -0.100 0.000 1.105 382 R CB -0.697 29.512 30.300 -0.152 0.000 1.008 382 R HN 0.477 nan 8.270 nan 0.000 0.472 383 P HA 0.028 nan 4.420 nan 0.000 0.265 383 P C -0.298 176.989 177.300 -0.022 0.000 1.193 383 P CA 0.591 63.654 63.100 -0.061 0.000 0.765 383 P CB 0.672 32.313 31.700 -0.099 0.000 0.823 384 T N 1.016 115.569 114.554 -0.002 0.000 2.957 384 T HA 0.504 4.850 4.350 -0.008 0.000 0.336 384 T C 0.539 175.179 174.700 -0.100 0.000 1.462 384 T CA -0.072 62.022 62.100 -0.010 0.000 1.073 384 T CB 0.770 69.654 68.868 0.027 0.000 1.319 384 T HN 0.136 nan 8.240 nan 0.000 0.485 385 A N 2.881 125.669 122.820 -0.054 0.000 2.119 385 A HA 0.199 4.514 4.320 -0.008 0.000 0.216 385 A C 1.020 178.552 177.584 -0.087 0.000 1.152 385 A CA 0.463 52.451 52.037 -0.082 0.000 0.708 385 A CB -0.212 18.817 19.000 0.049 0.000 0.805 385 A HN 0.712 nan 8.150 nan 0.000 0.460 386 N N 1.209 119.884 118.700 -0.042 0.000 3.245 386 N HA 0.049 4.784 4.740 -0.008 0.000 0.296 386 N C 1.127 176.631 175.510 -0.009 0.000 1.254 386 N CA 0.834 53.872 53.050 -0.019 0.000 1.190 386 N CB 0.480 38.972 38.487 0.007 0.000 1.460 386 N HN 0.580 nan 8.380 nan 0.000 0.538 387 T N -3.121 111.374 114.554 -0.099 0.000 2.985 387 T HA 0.033 4.378 4.350 -0.008 0.000 0.266 387 T C 1.545 176.266 174.700 0.036 0.000 1.076 387 T CA 0.962 62.977 62.100 -0.141 0.000 1.135 387 T CB -0.005 68.485 68.868 -0.630 0.000 0.890 387 T HN 0.398 nan 8.240 nan 0.000 0.480 388 G N 0.858 109.668 108.800 0.017 0.000 2.184 388 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.264 388 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.264 388 G C 0.015 174.956 174.900 0.068 0.000 0.975 388 G CA 0.435 45.569 45.100 0.056 0.000 0.642 388 G HN 0.911 nan 8.290 nan 0.000 0.536 389 H N 0.056 119.101 119.070 -0.042 0.000 2.489 389 H HA 0.501 5.053 4.556 -0.006 0.000 0.343 389 H C 1.150 176.429 175.328 -0.082 0.000 1.086 389 H CA -0.075 55.959 56.048 -0.022 0.000 1.198 389 H CB 1.947 31.756 29.762 0.077 0.000 1.490 389 H HN 0.093 nan 8.280 nan 0.000 0.504 390 Q N 3.384 122.958 119.800 -0.378 0.000 2.181 390 Q HA -0.157 4.178 4.340 -0.008 0.000 0.205 390 Q C 0.345 176.424 176.000 0.131 0.000 0.980 390 Q CA 1.836 57.523 55.803 -0.194 0.000 0.862 390 Q CB -0.004 28.484 28.738 -0.416 0.000 0.905 390 Q HN 0.608 nan 8.270 nan 0.000 0.429 391 Y N -1.399 119.096 120.300 0.325 0.000 2.466 391 Y HA 0.302 4.850 4.550 -0.004 0.000 0.272 391 Y C -0.181 175.838 175.900 0.199 0.000 1.169 391 Y CA -0.715 57.545 58.100 0.267 0.000 1.285 391 Y CB 0.515 39.144 38.460 0.281 0.000 1.078 391 Y HN -0.176 nan 8.280 nan 0.000 0.523 392 V N 0.943 120.980 119.914 0.204 0.000 2.326 392 V HA 0.190 4.305 4.120 -0.008 0.000 0.281 392 V C 0.256 176.230 176.094 -0.200 0.000 1.015 392 V CA -0.835 61.396 62.300 -0.115 0.000 0.823 392 V CB 1.555 33.061 31.823 -0.528 0.000 1.009 392 V HN 0.030 nan 8.190 nan 0.000 0.436 393 D N 3.310 123.625 120.400 -0.141 0.000 2.144 393 D HA 0.139 4.775 4.640 -0.008 0.000 0.200 393 D C 0.784 176.825 176.300 -0.432 0.000 0.978 393 D CA 1.658 55.577 54.000 -0.135 0.000 0.833 393 D CB 0.456 41.318 40.800 0.103 0.000 0.961 393 D HN 0.735 nan 8.370 nan 0.000 0.470 394 A N -0.796 121.592 122.820 -0.721 0.000 2.594 394 A HA 0.497 4.812 4.320 -0.008 0.000 0.296 394 A C -1.505 175.586 177.584 -0.822 0.000 1.061 394 A CA -0.729 50.769 52.037 -0.898 0.000 0.689 394 A CB 0.588 18.595 19.000 -1.654 0.000 1.280 394 A HN -0.095 nan 8.150 nan 0.000 0.406 395 F N 1.072 120.801 119.950 -0.368 0.000 2.396 395 F HA 0.550 5.071 4.527 -0.011 0.000 0.343 395 F C 0.770 176.497 175.800 -0.123 0.000 1.104 395 F CA -0.131 57.730 58.000 -0.231 0.000 1.161 395 F CB 1.732 40.622 39.000 -0.183 0.000 1.146 395 F HN 0.585 nan 8.300 nan 0.000 0.522 396 V N -0.832 119.211 119.914 0.215 0.000 3.160 396 V HA 0.583 4.698 4.120 -0.008 0.000 0.310 396 V C -1.835 174.591 176.094 0.553 0.000 1.181 396 V CA -1.160 61.323 62.300 0.304 0.000 1.047 396 V CB 2.202 34.207 31.823 0.304 0.000 1.068 396 V HN 0.603 nan 8.190 nan 0.000 0.441 397 W N 1.611 123.056 121.300 0.242 0.000 2.322 397 W HA 0.748 5.402 4.660 -0.010 0.000 0.321 397 W C 0.478 177.191 176.519 0.322 0.000 0.991 397 W CA -1.192 56.293 57.345 0.233 0.000 1.448 397 W CB 0.794 30.369 29.460 0.193 0.000 1.239 397 W HN 0.492 nan 8.180 nan 0.000 0.399 398 V N 1.738 121.867 119.914 0.359 0.000 2.326 398 V HA -0.053 4.062 4.120 -0.008 0.000 0.237 398 V C 0.992 177.416 176.094 0.550 0.000 1.044 398 V CA 0.764 63.198 62.300 0.223 0.000 1.035 398 V CB -0.678 31.013 31.823 -0.220 0.000 0.675 398 V HN 0.105 nan 8.190 nan 0.000 0.470 399 K N 2.918 123.565 120.400 0.411 0.000 2.383 399 K HA 0.174 4.489 4.320 -0.008 0.000 0.286 399 K C -2.786 173.927 176.600 0.187 0.000 1.051 399 K CA -1.902 54.549 56.287 0.273 0.000 0.974 399 K CB 0.564 33.088 32.500 0.041 0.000 0.968 399 K HN 0.186 nan 8.250 nan 0.000 0.475 400 P HA 0.182 nan 4.420 nan 0.000 0.287 400 P C -0.468 177.015 177.300 0.305 0.000 1.294 400 P CA -0.471 62.769 63.100 0.234 0.000 0.776 400 P CB 1.416 33.284 31.700 0.279 0.000 0.889 401 G N 2.207 111.229 108.800 0.369 0.000 2.340 401 G HA2 0.363 4.318 3.960 -0.008 0.000 0.245 401 G HA3 0.363 4.318 3.960 -0.008 0.000 0.245 401 G C 0.991 176.182 174.900 0.484 0.000 1.294 401 G CA 0.341 45.650 45.100 0.348 0.000 0.896 401 G HN 0.794 nan 8.290 nan 0.000 0.522 402 G N 1.608 110.479 108.800 0.118 0.000 2.259 402 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.217 402 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.217 402 G C 0.266 174.793 174.900 -0.621 0.000 1.001 402 G CA 0.117 44.942 45.100 -0.458 0.000 0.627 402 G HN 0.744 nan 8.290 nan 0.000 0.501 403 E N 0.751 120.891 120.200 -0.100 0.000 2.223 403 E HA 0.431 4.776 4.350 -0.008 0.000 0.282 403 E C 0.489 177.065 176.600 -0.040 0.000 1.046 403 E CA -0.361 56.060 56.400 0.035 0.000 0.857 403 E CB 1.463 31.270 29.700 0.178 0.000 1.055 403 E HN 0.324 nan 8.360 nan 0.000 0.409 404 C N 3.685 122.984 119.300 -0.001 0.000 2.679 404 C HA -0.006 4.449 4.460 -0.008 0.000 0.417 404 C C 1.296 176.268 174.990 -0.030 0.000 1.302 404 C CA -0.142 58.879 59.018 0.005 0.000 1.973 404 C CB -0.730 26.998 27.740 -0.021 0.000 2.715 404 C HN 0.828 nan 8.230 nan 0.000 0.628 405 N N 1.240 119.928 118.700 -0.020 0.000 2.422 405 N HA 0.295 5.030 4.740 -0.008 0.000 0.181 405 N C 0.311 175.902 175.510 0.135 0.000 1.080 405 N CA 0.593 53.681 53.050 0.065 0.000 0.893 405 N CB 0.212 38.796 38.487 0.160 0.000 0.973 405 N HN 0.965 nan 8.380 nan 0.000 0.456 406 G N -0.597 108.233 108.800 0.049 0.000 2.368 406 G HA2 0.020 3.975 3.960 -0.008 0.000 0.303 406 G HA3 0.020 3.975 3.960 -0.008 0.000 0.303 406 G C -1.103 173.788 174.900 -0.015 0.000 1.590 406 G CA -0.886 44.240 45.100 0.044 0.000 0.938 406 G HN -0.147 nan 8.290 nan 0.000 0.675 407 T N -0.614 113.948 114.554 0.013 0.000 2.918 407 T HA 0.447 4.792 4.350 -0.008 0.000 0.302 407 T C 1.762 176.524 174.700 0.102 0.000 1.045 407 T CA 0.836 62.942 62.100 0.010 0.000 1.114 407 T CB 0.610 69.501 68.868 0.037 0.000 0.965 407 T HN 1.650 nan 8.240 nan 0.000 0.540 408 S N 2.158 117.878 115.700 0.033 0.000 2.575 408 S HA 0.110 4.575 4.470 -0.008 0.000 0.215 408 S C 0.371 174.974 174.600 0.006 0.000 0.966 408 S CA -0.454 57.804 58.200 0.098 0.000 0.911 408 S CB 0.038 63.244 63.200 0.010 0.000 0.780 408 S HN 0.745 nan 8.310 nan 0.000 0.514 409 D N 3.294 123.670 120.400 -0.039 0.000 2.344 409 D HA 0.126 4.761 4.640 -0.008 0.000 0.253 409 D C 1.440 177.496 176.300 -0.406 0.000 1.255 409 D CA 0.290 54.195 54.000 -0.158 0.000 0.894 409 D CB 1.362 42.109 40.800 -0.087 0.000 1.067 409 D HN 0.314 nan 8.370 nan 0.000 0.492 410 T N -0.266 113.890 114.554 -0.662 0.000 3.051 410 T HA -0.170 4.175 4.350 -0.008 0.000 0.269 410 T C 1.542 175.916 174.700 -0.543 0.000 1.127 410 T CA 1.439 62.859 62.100 -1.134 0.000 1.107 410 T CB -0.374 68.065 68.868 -0.714 0.000 0.898 410 T HN 0.398 nan 8.240 nan 0.000 0.517 411 T N -1.100 113.285 114.554 -0.282 0.000 3.081 411 T HA 0.580 4.925 4.350 -0.008 0.000 0.250 411 T C 0.858 175.524 174.700 -0.055 0.000 1.100 411 T CA -0.001 62.022 62.100 -0.128 0.000 1.038 411 T CB -0.271 68.543 68.868 -0.090 0.000 0.962 411 T HN 0.575 nan 8.240 nan 0.000 0.516 412 A N 0.764 123.562 122.820 -0.037 0.000 2.351 412 A HA 0.799 5.114 4.320 -0.008 0.000 0.257 412 A C 1.909 179.541 177.584 0.081 0.000 1.087 412 A CA -0.015 52.040 52.037 0.031 0.000 0.798 412 A CB -0.001 19.032 19.000 0.055 0.000 1.033 412 A HN 0.514 nan 8.150 nan 0.000 0.488 413 A N 1.637 124.495 122.820 0.063 0.000 1.917 413 A HA -0.140 4.175 4.320 -0.008 0.000 0.219 413 A C 1.784 179.424 177.584 0.093 0.000 1.182 413 A CA 1.664 53.742 52.037 0.068 0.000 0.633 413 A CB -0.264 18.764 19.000 0.047 0.000 0.819 413 A HN 0.774 nan 8.150 nan 0.000 0.448 414 R N -1.746 118.813 120.500 0.098 0.000 2.694 414 R HA 0.176 4.511 4.340 -0.008 0.000 0.334 414 R C -0.673 175.704 176.300 0.128 0.000 1.143 414 R CA -0.501 55.656 56.100 0.095 0.000 1.073 414 R CB -0.048 30.290 30.300 0.063 0.000 1.366 414 R HN 0.546 nan 8.270 nan 0.000 0.577 415 Y N 1.969 122.294 120.300 0.042 0.000 2.620 415 Y HA -0.068 4.477 4.550 -0.008 0.000 0.330 415 Y C 0.010 175.955 175.900 0.076 0.000 1.186 415 Y CA -0.041 58.084 58.100 0.043 0.000 1.467 415 Y CB 0.336 38.812 38.460 0.027 0.000 1.262 415 Y HN 0.031 nan 8.280 nan 0.000 0.550 416 D N 5.742 125.782 120.400 -0.600 0.000 2.381 416 D HA 0.010 4.645 4.640 -0.008 0.000 0.235 416 D C 0.450 176.171 176.300 -0.964 0.000 1.068 416 D CA -0.510 53.194 54.000 -0.495 0.000 0.832 416 D CB 0.532 41.285 40.800 -0.078 0.000 1.101 416 D HN 0.720 nan 8.370 nan 0.000 0.515 417 Y N 3.125 122.985 120.300 -0.733 0.000 2.384 417 Y HA -0.201 4.344 4.550 -0.008 0.000 0.289 417 Y C 1.444 177.045 175.900 -0.499 0.000 1.152 417 Y CA 1.398 59.149 58.100 -0.581 0.000 1.258 417 Y CB -0.823 37.459 38.460 -0.297 0.000 0.979 417 Y HN 0.485 nan 8.280 nan 0.000 0.549 418 H N -0.816 117.600 119.070 -1.089 0.000 2.422 418 H HA -0.125 4.426 4.556 -0.008 0.000 0.298 418 H C 1.718 176.609 175.328 -0.729 0.000 1.098 418 H CA 1.890 57.333 56.048 -1.007 0.000 1.315 418 H CB -0.389 28.511 29.762 -1.437 0.000 1.382 418 H HN 0.510 nan 8.280 nan 0.000 0.523 419 c N -0.143 118.166 118.600 -0.486 0.000 2.576 419 c HA 0.180 4.745 4.570 -0.008 0.000 0.267 419 c C 2.499 176.544 174.090 -0.076 0.000 1.364 419 c CA 0.693 56.858 56.329 -0.274 0.000 1.723 419 c CB -0.859 41.537 42.510 -0.191 0.000 1.778 419 c HN 0.719 nan 8.230 nan 0.000 0.572 420 G N -0.303 108.477 108.800 -0.033 0.000 3.126 420 G HA2 0.316 4.271 3.960 -0.008 0.000 0.224 420 G HA3 0.316 4.271 3.960 -0.008 0.000 0.224 420 G C 0.484 175.374 174.900 -0.017 0.000 1.142 420 G CA -0.091 45.062 45.100 0.088 0.000 0.759 420 G HN 0.404 nan 8.290 nan 0.000 0.550 421 L N 0.762 121.910 121.223 -0.125 0.000 2.472 421 L HA 0.168 4.503 4.340 -0.008 0.000 0.260 421 L C 2.044 178.853 176.870 -0.101 0.000 1.209 421 L CA -0.319 54.425 54.840 -0.161 0.000 0.817 421 L CB 0.799 42.630 42.059 -0.380 0.000 1.106 421 L HN 0.414 nan 8.230 nan 0.000 0.479 422 E N 0.336 120.494 120.200 -0.070 0.000 2.265 422 E HA -0.224 4.121 4.350 -0.008 0.000 0.196 422 E C 0.319 176.902 176.600 -0.028 0.000 0.996 422 E CA 1.386 57.768 56.400 -0.031 0.000 0.832 422 E CB -0.194 29.501 29.700 -0.009 0.000 0.756 422 E HN 0.793 nan 8.360 nan 0.000 0.491 423 D N 0.965 121.342 120.400 -0.038 0.000 2.388 423 D HA 0.221 4.856 4.640 -0.008 0.000 0.221 423 D C -0.154 176.111 176.300 -0.058 0.000 1.133 423 D CA -0.250 53.729 54.000 -0.035 0.000 0.831 423 D CB 0.459 41.260 40.800 0.000 0.000 0.962 423 D HN 0.275 nan 8.370 nan 0.000 0.502 424 A N 0.633 123.417 122.820 -0.059 0.000 2.288 424 A HA 0.532 4.847 4.320 -0.008 0.000 0.320 424 A C -0.466 177.149 177.584 0.050 0.000 1.217 424 A CA -0.807 51.209 52.037 -0.034 0.000 0.840 424 A CB 0.686 19.629 19.000 -0.095 0.000 1.179 424 A HN 0.266 nan 8.150 nan 0.000 0.504 425 L N 2.362 123.670 121.223 0.142 0.000 2.453 425 L HA 0.358 4.693 4.340 -0.008 0.000 0.272 425 L C 0.104 177.166 176.870 0.319 0.000 1.182 425 L CA 1.119 56.088 54.840 0.215 0.000 0.858 425 L CB 0.258 42.460 42.059 0.238 0.000 1.120 425 L HN 0.733 nan 8.230 nan 0.000 0.474 426 K N 4.784 125.322 120.400 0.230 0.000 2.482 426 K HA 0.575 4.890 4.320 -0.008 0.000 0.257 426 K C -2.450 174.233 176.600 0.138 0.000 0.969 426 K CA -1.679 54.695 56.287 0.146 0.000 0.842 426 K CB 1.264 33.799 32.500 0.058 0.000 1.359 426 K HN 0.501 nan 8.250 nan 0.000 0.441 427 P HA 0.263 nan 4.420 nan 0.000 0.280 427 P C -1.414 175.745 177.300 -0.234 0.000 1.244 427 P CA -0.484 62.590 63.100 -0.042 0.000 0.784 427 P CB 1.252 32.926 31.700 -0.043 0.000 0.913 428 A N 4.989 127.584 122.820 -0.374 0.000 2.330 428 A HA 0.714 5.029 4.320 -0.008 0.000 0.327 428 A C -2.325 174.953 177.584 -0.510 0.000 1.155 428 A CA -1.684 49.831 52.037 -0.869 0.000 0.803 428 A CB 0.948 19.596 19.000 -0.587 0.000 1.208 428 A HN 0.433 nan 8.150 nan 0.000 0.477 429 P HA 0.226 nan 4.420 nan 0.000 0.293 429 P C -0.510 176.700 177.300 -0.150 0.000 1.304 429 P CA -0.407 62.550 63.100 -0.238 0.000 0.767 429 P CB 0.522 32.113 31.700 -0.182 0.000 1.247 430 E N -0.732 119.429 120.200 -0.065 0.000 2.436 430 E HA 0.168 4.513 4.350 -0.008 0.000 0.262 430 E C 0.209 176.801 176.600 -0.013 0.000 1.063 430 E CA 0.133 56.521 56.400 -0.021 0.000 0.944 430 E CB 0.096 29.799 29.700 0.005 0.000 0.950 430 E HN 0.471 nan 8.360 nan 0.000 0.444 431 A N 1.194 124.018 122.820 0.007 0.000 2.567 431 A HA 0.303 4.618 4.320 -0.008 0.000 0.240 431 A C 1.349 178.946 177.584 0.021 0.000 1.053 431 A CA 0.979 53.024 52.037 0.013 0.000 0.755 431 A CB -0.472 18.544 19.000 0.027 0.000 0.978 431 A HN 0.792 nan 8.150 nan 0.000 0.507 432 G N 1.316 110.129 108.800 0.022 0.000 2.241 432 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.244 432 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.244 432 G C 0.303 175.277 174.900 0.124 0.000 0.998 432 G CA 0.560 45.698 45.100 0.065 0.000 0.621 432 G HN 0.967 nan 8.290 nan 0.000 0.519 433 Q N -0.564 119.294 119.800 0.096 0.000 2.306 433 Q HA 0.298 4.633 4.340 -0.008 0.000 0.241 433 Q C 0.141 176.255 176.000 0.190 0.000 0.948 433 Q CA -0.725 55.157 55.803 0.132 0.000 0.886 433 Q CB 1.018 29.799 28.738 0.072 0.000 1.227 433 Q HN 0.398 nan 8.270 nan 0.000 0.457 434 W N 3.235 124.557 121.300 0.037 0.000 2.223 434 W HA 0.024 4.679 4.660 -0.008 0.000 0.334 434 W C -1.136 175.478 176.519 0.157 0.000 1.334 434 W CA 0.099 57.480 57.345 0.059 0.000 1.246 434 W CB 0.461 29.900 29.460 -0.036 0.000 1.184 434 W HN 0.480 nan 8.180 nan 0.000 0.563 435 F N 7.558 127.156 119.950 -0.587 0.000 2.451 435 F HA 0.161 4.683 4.527 -0.008 0.000 0.367 435 F C 0.713 176.289 175.800 -0.375 0.000 1.100 435 F CA -1.500 56.305 58.000 -0.325 0.000 1.171 435 F CB -0.359 38.510 39.000 -0.218 0.000 1.405 435 F HN 0.406 nan 8.300 nan 0.000 0.482 436 N N 2.059 120.815 118.700 0.092 0.000 2.166 436 N HA -0.157 4.578 4.740 -0.008 0.000 0.186 436 N C 1.629 177.198 175.510 0.098 0.000 1.019 436 N CA 1.491 54.621 53.050 0.134 0.000 0.856 436 N CB 0.225 38.916 38.487 0.339 0.000 0.993 436 N HN 0.477 nan 8.380 nan 0.000 0.426 437 E N -0.644 119.598 120.200 0.070 0.000 2.118 437 E HA -0.211 4.134 4.350 -0.008 0.000 0.195 437 E C 1.537 177.942 176.600 -0.324 0.000 0.992 437 E CA 0.789 57.150 56.400 -0.065 0.000 0.804 437 E CB -0.409 29.319 29.700 0.047 0.000 0.741 437 E HN 0.562 nan 8.360 nan 0.000 0.458 438 Y N 0.155 119.962 120.300 -0.822 0.000 2.200 438 Y HA -0.220 4.324 4.550 -0.009 0.000 0.290 438 Y C 2.199 177.838 175.900 -0.434 0.000 1.137 438 Y CA 1.333 58.940 58.100 -0.822 0.000 1.163 438 Y CB -0.371 37.317 38.460 -1.287 0.000 0.988 438 Y HN -0.003 nan 8.280 nan 0.000 0.518 439 F N 0.400 120.133 119.950 -0.362 0.000 2.120 439 F HA -0.298 4.224 4.527 -0.008 0.000 0.300 439 F C 1.993 177.706 175.800 -0.144 0.000 1.095 439 F CA 1.902 59.780 58.000 -0.204 0.000 1.249 439 F CB -0.617 38.346 39.000 -0.061 0.000 0.995 439 F HN 0.036 nan 8.300 nan 0.000 0.480 440 I N -0.024 120.487 120.570 -0.099 0.000 2.252 440 I HA -0.313 3.852 4.170 -0.008 0.000 0.245 440 I C 2.578 178.528 176.117 -0.278 0.000 1.102 440 I CA 1.580 62.779 61.300 -0.168 0.000 1.385 440 I CB -0.719 37.257 38.000 -0.039 0.000 1.064 440 I HN 0.302 nan 8.210 nan 0.000 0.414 441 Q N 1.380 120.954 119.800 -0.377 0.000 2.077 441 Q HA -0.243 4.092 4.340 -0.008 0.000 0.206 441 Q C 2.388 178.102 176.000 -0.476 0.000 0.989 441 Q CA 1.881 57.419 55.803 -0.442 0.000 0.853 441 Q CB -0.141 28.209 28.738 -0.647 0.000 0.907 441 Q HN 0.513 nan 8.270 nan 0.000 0.418 442 L N 0.339 121.160 121.223 -0.671 0.000 2.083 442 L HA -0.218 4.117 4.340 -0.008 0.000 0.209 442 L C 2.503 179.101 176.870 -0.453 0.000 1.083 442 L CA 0.808 55.164 54.840 -0.807 0.000 0.752 442 L CB -0.346 40.822 42.059 -1.485 0.000 0.899 442 L HN 0.337 nan 8.230 nan 0.000 0.433 443 L N -0.767 120.283 121.223 -0.287 0.000 2.027 443 L HA -0.198 4.137 4.340 -0.008 0.000 0.206 443 L C 2.853 179.737 176.870 0.024 0.000 1.074 443 L CA 1.275 56.125 54.840 0.016 0.000 0.745 443 L CB -0.434 41.532 42.059 -0.155 0.000 0.898 443 L HN 0.196 nan 8.230 nan 0.000 0.433 444 R N -0.046 120.407 120.500 -0.078 0.000 2.105 444 R HA -0.122 4.213 4.340 -0.008 0.000 0.239 444 R C 1.379 177.658 176.300 -0.034 0.000 1.135 444 R CA 1.246 57.316 56.100 -0.050 0.000 0.967 444 R CB -0.281 29.965 30.300 -0.090 0.000 0.861 444 R HN 0.405 nan 8.270 nan 0.000 0.442 445 N N 0.347 119.005 118.700 -0.070 0.000 2.314 445 N HA 0.090 4.825 4.740 -0.008 0.000 0.200 445 N C -0.402 175.116 175.510 0.014 0.000 1.135 445 N CA 0.088 53.106 53.050 -0.054 0.000 0.835 445 N CB 0.639 39.055 38.487 -0.119 0.000 0.989 445 N HN 0.130 nan 8.380 nan 0.000 0.478 446 A N 1.354 124.238 122.820 0.108 0.000 2.498 446 A HA 0.193 4.508 4.320 -0.008 0.000 0.239 446 A C 0.343 177.995 177.584 0.113 0.000 1.068 446 A CA 0.179 52.354 52.037 0.230 0.000 0.766 446 A CB -0.027 19.263 19.000 0.483 0.000 1.003 446 A HN 0.278 nan 8.150 nan 0.000 0.497 447 N N 1.921 120.683 118.700 0.103 0.000 2.571 447 N HA 0.447 5.182 4.740 -0.008 0.000 0.286 447 N C -3.318 172.216 175.510 0.040 0.000 1.138 447 N CA -1.456 51.618 53.050 0.041 0.000 0.859 447 N CB 1.848 40.356 38.487 0.035 0.000 1.414 447 N HN 0.212 nan 8.380 nan 0.000 0.529 448 P HA 0.241 nan 4.420 nan 0.000 0.271 448 P C -2.546 174.651 177.300 -0.172 0.000 1.218 448 P CA -0.731 62.313 63.100 -0.094 0.000 0.780 448 P CB 0.222 31.842 31.700 -0.133 0.000 0.901 449 P HA 0.060 nan 4.420 nan 0.000 0.272 449 P C -1.957 175.200 177.300 -0.238 0.000 1.230 449 P CA -0.254 62.799 63.100 -0.077 0.000 0.788 449 P CB 0.893 32.590 31.700 -0.005 0.000 0.949 450 F N 0.000 119.985 119.950 0.059 0.000 2.286 450 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 450 F CA 0.000 58.025 58.000 0.041 0.000 1.383 450 F CB 0.000 39.024 39.000 0.040 0.000 1.145 450 F HN 0.000 nan 8.300 nan 0.000 0.574