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 1oc6_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 0.000 177.656 177.584 0.120 0.000 1.274 87 A CA 0.000 52.067 52.037 0.050 0.000 0.836 87 A CB 0.000 19.025 19.000 0.041 0.000 0.831 88 P HA 0.629 nan 4.420 nan 0.000 0.276 88 P C -1.289 176.083 177.300 0.121 0.000 1.261 88 P CA 0.061 63.191 63.100 0.049 0.000 0.800 88 P CB 0.489 32.169 31.700 -0.033 0.000 1.066 89 Y N -2.238 118.067 120.300 0.009 0.000 2.615 89 Y HA 0.623 5.168 4.550 -0.008 0.000 0.341 89 Y C -1.037 174.865 175.900 0.003 0.000 1.089 89 Y CA -1.281 56.822 58.100 0.005 0.000 1.049 89 Y CB 0.888 39.349 38.460 0.002 0.000 1.296 89 Y HN 0.131 nan 8.280 nan 0.000 0.470 90 N N 0.835 119.585 118.700 0.083 0.000 2.314 90 N HA 0.590 5.326 4.740 -0.007 0.000 0.304 90 N C 0.232 175.847 175.510 0.176 0.000 1.073 90 N CA 0.489 53.553 53.050 0.023 0.000 0.822 90 N CB 1.814 40.313 38.487 0.020 0.000 1.280 90 N HN 1.286 nan 8.380 nan 0.000 0.489 91 G N 1.968 110.854 108.800 0.143 0.000 2.525 91 G HA2 -0.296 3.660 3.960 -0.007 0.000 0.248 91 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.248 91 G C -0.143 174.908 174.900 0.251 0.000 1.238 91 G CA -0.473 44.726 45.100 0.165 0.000 0.926 91 G HN 0.680 nan 8.290 nan 0.000 0.574 92 N N 2.630 121.443 118.700 0.189 0.000 2.438 92 N HA 0.263 4.999 4.740 -0.007 0.000 0.267 92 N C -0.345 175.251 175.510 0.143 0.000 1.222 92 N CA -1.159 52.011 53.050 0.201 0.000 0.930 92 N CB 1.180 39.766 38.487 0.165 0.000 1.083 92 N HN 0.264 nan 8.380 nan 0.000 0.476 93 P HA -0.065 nan 4.420 nan 0.000 0.230 93 P C 0.664 177.780 177.300 -0.306 0.000 1.158 93 P CA 0.903 63.762 63.100 -0.402 0.000 0.769 93 P CB -0.012 31.326 31.700 -0.604 0.000 0.807 94 F N 0.451 120.362 119.950 -0.066 0.000 2.743 94 F HA 0.115 4.639 4.527 -0.005 0.000 0.297 94 F C 1.281 177.054 175.800 -0.044 0.000 1.131 94 F CA 0.172 58.140 58.000 -0.053 0.000 1.426 94 F CB -0.395 38.581 39.000 -0.040 0.000 1.116 94 F HN -0.134 nan 8.300 nan 0.000 0.583 95 E N -0.171 120.100 120.200 0.117 0.000 2.313 95 E HA 0.383 4.729 4.350 -0.007 0.000 0.276 95 E C 1.120 177.736 176.600 0.026 0.000 1.031 95 E CA 0.389 56.830 56.400 0.068 0.000 0.857 95 E CB 0.832 30.574 29.700 0.069 0.000 1.040 95 E HN 0.272 nan 8.360 nan 0.000 0.408 96 G N 1.350 110.161 108.800 0.018 0.000 2.159 96 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.256 96 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.256 96 G C 0.148 175.035 174.900 -0.022 0.000 0.977 96 G CA 0.348 45.448 45.100 0.001 0.000 0.652 96 G HN 0.602 nan 8.290 nan 0.000 0.531 97 V N -3.838 116.060 119.914 -0.026 0.000 3.130 97 V HA 0.864 4.980 4.120 -0.007 0.000 0.310 97 V C -0.232 175.842 176.094 -0.034 0.000 1.158 97 V CA -1.319 60.953 62.300 -0.047 0.000 1.029 97 V CB 1.799 33.585 31.823 -0.062 0.000 1.057 97 V HN 0.289 nan 8.190 nan 0.000 0.436 98 Q N 1.395 121.154 119.800 -0.069 0.000 2.226 98 Q HA 0.675 5.011 4.340 -0.007 0.000 0.256 98 Q C -1.231 174.854 176.000 0.143 0.000 0.962 98 Q CA -0.757 55.028 55.803 -0.029 0.000 0.887 98 Q CB 2.496 31.078 28.738 -0.260 0.000 1.282 98 Q HN 0.686 nan 8.270 nan 0.000 0.449 99 L N 1.438 122.780 121.223 0.198 0.000 2.275 99 L HA 0.310 4.646 4.340 -0.007 0.000 0.288 99 L C -0.327 176.754 176.870 0.351 0.000 1.046 99 L CA -0.624 54.348 54.840 0.221 0.000 0.805 99 L CB 0.654 42.789 42.059 0.127 0.000 1.193 99 L HN 0.528 nan 8.230 nan 0.000 0.426 100 W N 4.107 125.465 121.300 0.097 0.000 2.253 100 W HA 0.410 5.065 4.660 -0.008 0.000 0.322 100 W C -0.459 175.996 176.519 -0.106 0.000 1.342 100 W CA -0.837 56.427 57.345 -0.135 0.000 1.218 100 W CB 1.066 30.388 29.460 -0.229 0.000 1.205 100 W HN 0.534 nan 8.180 nan 0.000 0.551 101 A N 5.871 128.321 122.820 -0.617 0.000 2.269 101 A HA 0.231 4.547 4.320 -0.007 0.000 0.302 101 A C -0.192 176.902 177.584 -0.816 0.000 1.266 101 A CA -0.602 51.128 52.037 -0.512 0.000 0.894 101 A CB -0.052 18.740 19.000 -0.348 0.000 1.147 101 A HN 0.727 nan 8.150 nan 0.000 0.537 102 N N 2.175 120.690 118.700 -0.310 0.000 2.483 102 N HA 0.096 4.832 4.740 -0.007 0.000 0.269 102 N C 0.331 175.854 175.510 0.023 0.000 1.209 102 N CA -0.617 52.395 53.050 -0.063 0.000 0.969 102 N CB 0.564 39.189 38.487 0.231 0.000 1.173 102 N HN 0.428 nan 8.380 nan 0.000 0.475 103 N N -0.410 118.365 118.700 0.125 0.000 2.494 103 N HA -0.117 4.619 4.740 -0.007 0.000 0.182 103 N C 0.632 176.225 175.510 0.138 0.000 1.076 103 N CA 0.401 53.507 53.050 0.092 0.000 0.908 103 N CB -0.359 38.190 38.487 0.103 0.000 0.967 103 N HN 0.632 nan 8.380 nan 0.000 0.449 104 Y N 0.548 120.905 120.300 0.094 0.000 2.133 104 Y HA -0.244 4.301 4.550 -0.007 0.000 0.287 104 Y C 2.396 178.345 175.900 0.082 0.000 1.134 104 Y CA 1.482 59.637 58.100 0.091 0.000 1.133 104 Y CB -0.643 37.903 38.460 0.144 0.000 0.987 104 Y HN -0.012 nan 8.280 nan 0.000 0.502 105 Y N 1.048 121.531 120.300 0.305 0.000 2.181 105 Y HA -0.210 4.336 4.550 -0.006 0.000 0.288 105 Y C 2.823 178.719 175.900 -0.007 0.000 1.146 105 Y CA 2.086 60.297 58.100 0.184 0.000 1.164 105 Y CB -0.481 38.134 38.460 0.258 0.000 0.982 105 Y HN 0.094 nan 8.280 nan 0.000 0.515 106 R N -0.565 119.981 120.500 0.077 0.000 2.091 106 R HA -0.163 4.173 4.340 -0.007 0.000 0.238 106 R C 2.310 178.547 176.300 -0.106 0.000 1.136 106 R CA 1.818 57.912 56.100 -0.010 0.000 0.959 106 R CB -0.409 29.891 30.300 0.000 0.000 0.856 106 R HN 0.281 nan 8.270 nan 0.000 0.437 107 S N 0.544 116.149 115.700 -0.159 0.000 2.383 107 S HA -0.121 4.345 4.470 -0.007 0.000 0.227 107 S C 1.541 175.898 174.600 -0.406 0.000 1.026 107 S CA 1.338 59.405 58.200 -0.223 0.000 0.981 107 S CB -0.102 62.971 63.200 -0.211 0.000 0.818 107 S HN 0.446 nan 8.310 nan 0.000 0.472 108 E N 0.538 120.381 120.200 -0.594 0.000 2.058 108 E HA -0.132 4.214 4.350 -0.007 0.000 0.194 108 E C 2.112 177.949 176.600 -1.271 0.000 0.997 108 E CA 1.392 57.197 56.400 -0.991 0.000 0.801 108 E CB -0.239 28.776 29.700 -1.141 0.000 0.746 108 E HN 0.278 nan 8.360 nan 0.000 0.450 109 V N 1.043 120.305 119.914 -1.087 0.000 2.307 109 V HA -0.232 3.884 4.120 -0.007 0.000 0.245 109 V C 2.151 177.851 176.094 -0.657 0.000 1.045 109 V CA 1.757 63.482 62.300 -0.959 0.000 1.024 109 V CB -0.560 30.848 31.823 -0.692 0.000 0.651 109 V HN 0.351 nan 8.190 nan 0.000 0.449 110 H N 0.232 119.063 119.070 -0.398 0.000 2.436 110 H HA -0.059 4.493 4.556 -0.007 0.000 0.294 110 H C 2.492 177.672 175.328 -0.247 0.000 1.048 110 H CA 2.059 57.956 56.048 -0.253 0.000 1.353 110 H CB 0.014 29.663 29.762 -0.189 0.000 1.414 110 H HN 0.635 nan 8.280 nan 0.000 0.536 111 T N -1.953 112.475 114.554 -0.209 0.000 3.040 111 T HA 0.115 4.461 4.350 -0.007 0.000 0.252 111 T C 2.020 176.572 174.700 -0.246 0.000 1.064 111 T CA 0.093 62.075 62.100 -0.196 0.000 1.110 111 T CB -0.155 68.604 68.868 -0.180 0.000 0.921 111 T HN 0.119 nan 8.240 nan 0.000 0.480 112 L N 0.020 120.993 121.223 -0.418 0.000 2.445 112 L HA 0.553 4.889 4.340 -0.007 0.000 0.207 112 L C 3.046 179.718 176.870 -0.330 0.000 1.053 112 L CA 0.611 55.203 54.840 -0.414 0.000 0.841 112 L CB -0.479 41.201 42.059 -0.631 0.000 1.074 112 L HN 0.288 nan 8.230 nan 0.000 0.479 113 A N 0.655 123.184 122.820 -0.485 0.000 1.862 113 A HA 0.043 4.359 4.320 -0.007 0.000 0.211 113 A C 2.148 179.697 177.584 -0.058 0.000 1.220 113 A CA 0.712 52.646 52.037 -0.171 0.000 0.616 113 A CB -0.545 18.218 19.000 -0.396 0.000 0.878 113 A HN 0.193 nan 8.150 nan 0.000 0.453 114 I N 0.384 120.865 120.570 -0.147 0.000 2.208 114 I HA -0.171 3.994 4.170 -0.007 0.000 0.245 114 I C -0.747 175.353 176.117 -0.028 0.000 1.097 114 I CA 1.355 62.612 61.300 -0.071 0.000 1.363 114 I CB -1.023 36.888 38.000 -0.148 0.000 1.051 114 I HN 0.220 nan 8.210 nan 0.000 0.413 115 P HA -0.163 nan 4.420 nan 0.000 0.223 115 P C 1.079 178.384 177.300 0.008 0.000 1.144 115 P CA 1.267 64.356 63.100 -0.017 0.000 0.783 115 P CB -0.052 31.628 31.700 -0.033 0.000 0.771 116 Q N -1.261 118.555 119.800 0.027 0.000 2.360 116 Q HA 0.168 4.503 4.340 -0.007 0.000 0.202 116 Q C 0.334 176.374 176.000 0.067 0.000 0.915 116 Q CA 0.119 55.955 55.803 0.055 0.000 0.943 116 Q CB 0.254 29.045 28.738 0.089 0.000 1.064 116 Q HN 0.324 nan 8.270 nan 0.000 0.511 117 I N 1.055 121.663 120.570 0.063 0.000 2.362 117 I HA 0.096 4.262 4.170 -0.007 0.000 0.289 117 I C 0.931 177.076 176.117 0.046 0.000 0.994 117 I CA -0.228 61.113 61.300 0.069 0.000 1.158 117 I CB 1.824 39.881 38.000 0.096 0.000 1.315 117 I HN 0.031 nan 8.210 nan 0.000 0.451 118 T N -0.576 114.003 114.554 0.040 0.000 3.014 118 T HA 0.033 4.379 4.350 -0.007 0.000 0.250 118 T C 0.502 175.220 174.700 0.029 0.000 1.060 118 T CA -0.185 61.933 62.100 0.031 0.000 1.040 118 T CB -0.131 68.753 68.868 0.026 0.000 0.971 118 T HN 0.487 nan 8.240 nan 0.000 0.497 119 D N 3.173 123.593 120.400 0.032 0.000 2.358 119 D HA 0.208 4.844 4.640 -0.007 0.000 0.258 119 D C -1.561 174.758 176.300 0.032 0.000 1.223 119 D CA -2.184 51.834 54.000 0.029 0.000 0.886 119 D CB 1.406 42.223 40.800 0.028 0.000 1.120 119 D HN -0.014 nan 8.370 nan 0.000 0.482 120 P HA -0.170 nan 4.420 nan 0.000 0.216 120 P C 0.904 178.225 177.300 0.035 0.000 1.153 120 P CA 1.731 64.849 63.100 0.030 0.000 0.858 120 P CB 0.115 31.830 31.700 0.026 0.000 0.789 121 A N -0.822 122.019 122.820 0.035 0.000 1.898 121 A HA -0.141 4.175 4.320 -0.007 0.000 0.216 121 A C 2.229 179.843 177.584 0.049 0.000 1.181 121 A CA 1.329 53.391 52.037 0.042 0.000 0.620 121 A CB -1.610 17.413 19.000 0.038 0.000 0.819 121 A HN 0.108 nan 8.150 nan 0.000 0.442 122 L N -1.035 120.215 121.223 0.044 0.000 2.141 122 L HA -0.176 4.159 4.340 -0.007 0.000 0.209 122 L C 2.854 179.758 176.870 0.057 0.000 1.094 122 L CA 1.196 56.064 54.840 0.047 0.000 0.763 122 L CB -0.415 41.670 42.059 0.043 0.000 0.908 122 L HN 0.376 nan 8.230 nan 0.000 0.437 123 R N -0.144 120.387 120.500 0.051 0.000 2.081 123 R HA -0.135 4.201 4.340 -0.007 0.000 0.235 123 R C 2.424 178.744 176.300 0.034 0.000 1.131 123 R CA 1.387 57.513 56.100 0.043 0.000 0.960 123 R CB -0.491 29.829 30.300 0.033 0.000 0.856 123 R HN 0.334 nan 8.270 nan 0.000 0.436 124 A N 1.195 124.040 122.820 0.043 0.000 1.930 124 A HA -0.048 4.268 4.320 -0.007 0.000 0.217 124 A C 2.355 179.973 177.584 0.057 0.000 1.175 124 A CA 1.497 53.563 52.037 0.050 0.000 0.627 124 A CB -0.531 18.502 19.000 0.056 0.000 0.815 124 A HN 0.389 nan 8.150 nan 0.000 0.443 125 A N -0.026 122.834 122.820 0.065 0.000 1.902 125 A HA 0.172 4.488 4.320 -0.007 0.000 0.217 125 A C 2.497 180.045 177.584 -0.060 0.000 1.181 125 A CA 2.017 54.097 52.037 0.072 0.000 0.623 125 A CB -0.985 18.077 19.000 0.103 0.000 0.818 125 A HN 1.003 nan 8.150 nan 0.000 0.443 126 A N -0.624 122.198 122.820 0.003 0.000 1.877 126 A HA -0.077 4.239 4.320 -0.007 0.000 0.216 126 A C 2.440 180.013 177.584 -0.018 0.000 1.186 126 A CA 2.052 54.144 52.037 0.093 0.000 0.620 126 A CB -0.948 18.191 19.000 0.233 0.000 0.822 126 A HN 0.438 nan 8.150 nan 0.000 0.443 127 S N -0.241 115.423 115.700 -0.059 0.000 2.383 127 S HA -0.101 4.365 4.470 -0.007 0.000 0.229 127 S C 2.255 176.859 174.600 0.006 0.000 1.030 127 S CA 1.284 59.450 58.200 -0.057 0.000 1.002 127 S CB -0.434 62.788 63.200 0.036 0.000 0.829 127 S HN 0.801 nan 8.310 nan 0.000 0.467 128 A N 1.185 124.004 122.820 -0.002 0.000 1.898 128 A HA -0.044 4.272 4.320 -0.007 0.000 0.216 128 A C 2.412 179.950 177.584 -0.076 0.000 1.181 128 A CA 1.594 53.654 52.037 0.038 0.000 0.620 128 A CB -0.943 18.174 19.000 0.195 0.000 0.819 128 A HN 0.576 nan 8.150 nan 0.000 0.442 129 V N -2.492 117.197 119.914 -0.375 0.000 2.626 129 V HA 0.016 4.132 4.120 -0.007 0.000 0.252 129 V C 2.356 178.461 176.094 0.019 0.000 1.067 129 V CA 1.734 63.741 62.300 -0.489 0.000 1.081 129 V CB -1.248 30.067 31.823 -0.846 0.000 0.686 129 V HN 0.503 nan 8.190 nan 0.000 0.468 130 A N 0.285 123.155 122.820 0.082 0.000 2.070 130 A HA -0.103 4.212 4.320 -0.007 0.000 0.220 130 A C 2.016 179.677 177.584 0.128 0.000 1.159 130 A CA 1.626 53.766 52.037 0.172 0.000 0.656 130 A CB -0.420 18.625 19.000 0.074 0.000 0.800 130 A HN 0.633 nan 8.150 nan 0.000 0.453 131 E N -0.290 119.933 120.200 0.039 0.000 2.479 131 E HA 0.121 4.467 4.350 -0.007 0.000 0.193 131 E C -0.122 176.431 176.600 -0.078 0.000 1.049 131 E CA 0.021 56.403 56.400 -0.030 0.000 0.870 131 E CB -0.028 29.663 29.700 -0.015 0.000 0.944 131 E HN 0.317 nan 8.360 nan 0.000 0.492 132 V N 4.930 124.782 119.914 -0.103 0.000 2.488 132 V HA 0.115 4.230 4.120 -0.007 0.000 0.277 132 V C -2.100 173.844 176.094 -0.250 0.000 1.046 132 V CA -1.382 60.750 62.300 -0.280 0.000 0.986 132 V CB 0.942 32.399 31.823 -0.610 0.000 0.989 132 V HN 0.001 nan 8.190 nan 0.000 0.475 133 P HA 0.221 nan 4.420 nan 0.000 0.284 133 P C -0.449 176.830 177.300 -0.036 0.000 1.343 133 P CA -0.060 62.971 63.100 -0.115 0.000 0.826 133 P CB 0.786 32.450 31.700 -0.060 0.000 0.956 134 S N 3.154 118.879 115.700 0.043 0.000 2.638 134 S HA 0.573 5.039 4.470 -0.007 0.000 0.298 134 S C -0.011 174.744 174.600 0.259 0.000 1.111 134 S CA -0.727 57.622 58.200 0.247 0.000 1.027 134 S CB 0.574 63.915 63.200 0.235 0.000 1.064 134 S HN 0.088 nan 8.310 nan 0.000 0.525 135 F N 1.333 121.418 119.950 0.226 0.000 2.553 135 F HA 0.274 4.797 4.527 -0.007 0.000 0.356 135 F C 1.038 177.010 175.800 0.286 0.000 1.142 135 F CA 0.208 58.321 58.000 0.187 0.000 1.322 135 F CB 0.556 39.608 39.000 0.086 0.000 1.126 135 F HN 0.675 nan 8.300 nan 0.000 0.599 136 Q N 2.603 122.597 119.800 0.324 0.000 2.271 136 Q HA 0.296 4.632 4.340 -0.007 0.000 0.258 136 Q C -1.819 174.377 176.000 0.327 0.000 0.936 136 Q CA -0.708 55.279 55.803 0.307 0.000 0.909 136 Q CB 0.781 29.606 28.738 0.145 0.000 1.253 136 Q HN 0.550 nan 8.270 nan 0.000 0.440 137 W N 4.762 126.108 121.300 0.077 0.000 2.391 137 W HA 0.362 5.018 4.660 -0.007 0.000 0.311 137 W C -0.664 175.911 176.519 0.093 0.000 1.087 137 W CA -0.635 56.780 57.345 0.116 0.000 1.209 137 W CB 0.910 30.444 29.460 0.124 0.000 1.273 137 W HN 0.560 nan 8.180 nan 0.000 0.482 138 L N 4.930 126.338 121.223 0.309 0.000 2.536 138 L HA 0.101 4.437 4.340 -0.007 0.000 0.242 138 L C 1.013 178.087 176.870 0.340 0.000 1.280 138 L CA -0.094 54.911 54.840 0.275 0.000 1.221 138 L CB -0.360 41.830 42.059 0.219 0.000 1.449 138 L HN 0.468 nan 8.230 nan 0.000 0.405 139 D N -0.000 120.589 120.400 0.316 0.000 2.339 139 D HA -0.000 4.636 4.640 -0.007 0.000 0.217 139 D C 0.578 176.867 176.300 -0.019 0.000 1.050 139 D CA 0.003 54.152 54.000 0.247 0.000 0.856 139 D CB 0.490 41.534 40.800 0.407 0.000 0.922 139 D HN 0.304 nan 8.370 nan 0.000 0.518 140 R N -0.485 120.007 120.500 -0.014 0.000 2.698 140 R HA 0.237 4.573 4.340 -0.007 0.000 0.275 140 R C 0.160 176.426 176.300 -0.057 0.000 1.001 140 R CA -0.709 55.305 56.100 -0.144 0.000 0.896 140 R CB 1.022 31.276 30.300 -0.075 0.000 1.218 140 R HN -0.236 nan 8.270 nan 0.000 0.462 141 N N 1.064 119.661 118.700 -0.172 0.000 2.149 141 N HA -0.170 4.566 4.740 -0.007 0.000 0.188 141 N C 1.492 177.095 175.510 0.155 0.000 1.019 141 N CA 1.981 55.085 53.050 0.090 0.000 0.857 141 N CB 0.100 38.677 38.487 0.149 0.000 0.997 141 N HN 0.470 nan 8.380 nan 0.000 0.426 142 V N -1.684 118.284 119.914 0.089 0.000 2.867 142 V HA -0.149 3.967 4.120 -0.007 0.000 0.260 142 V C 2.059 178.212 176.094 0.099 0.000 1.099 142 V CA 1.995 64.353 62.300 0.097 0.000 1.122 142 V CB -1.902 29.967 31.823 0.076 0.000 0.708 142 V HN 0.527 nan 8.190 nan 0.000 0.490 143 T N -2.264 112.352 114.554 0.103 0.000 2.995 143 T HA -0.038 4.308 4.350 -0.007 0.000 0.269 143 T C 1.707 176.458 174.700 0.085 0.000 1.091 143 T CA 1.352 63.508 62.100 0.094 0.000 1.128 143 T CB -0.276 68.649 68.868 0.094 0.000 0.891 143 T HN 0.370 nan 8.240 nan 0.000 0.492 144 V N 2.139 122.114 119.914 0.102 0.000 2.270 144 V HA -0.096 4.020 4.120 -0.007 0.000 0.245 144 V C 2.383 178.508 176.094 0.052 0.000 1.043 144 V CA 1.911 64.247 62.300 0.059 0.000 1.014 144 V CB -0.443 31.414 31.823 0.057 0.000 0.645 144 V HN 0.488 nan 8.190 nan 0.000 0.447 145 D N -0.634 119.809 120.400 0.072 0.000 2.340 145 D HA 0.017 4.653 4.640 -0.007 0.000 0.220 145 D C 1.716 178.054 176.300 0.064 0.000 1.039 145 D CA 1.091 55.131 54.000 0.067 0.000 0.866 145 D CB 0.531 41.374 40.800 0.073 0.000 0.913 145 D HN 0.687 nan 8.370 nan 0.000 0.523 146 T N -2.619 111.974 114.554 0.064 0.000 3.571 146 T HA 0.112 4.458 4.350 -0.007 0.000 0.217 146 T C 2.212 176.945 174.700 0.055 0.000 0.925 146 T CA -0.258 61.881 62.100 0.066 0.000 1.376 146 T CB -0.354 68.563 68.868 0.082 0.000 1.375 146 T HN -0.086 nan 8.240 nan 0.000 0.404 147 L N 0.835 122.095 121.223 0.062 0.000 2.012 147 L HA 0.024 4.360 4.340 -0.007 0.000 0.210 147 L C 2.776 179.650 176.870 0.008 0.000 1.073 147 L CA 1.271 56.142 54.840 0.052 0.000 0.748 147 L CB -0.791 41.287 42.059 0.032 0.000 0.891 147 L HN 0.242 nan 8.230 nan 0.000 0.431 148 L N -0.312 120.908 121.223 -0.006 0.000 2.017 148 L HA -0.155 4.181 4.340 -0.007 0.000 0.208 148 L C 2.401 179.191 176.870 -0.134 0.000 1.073 148 L CA 1.611 56.418 54.840 -0.055 0.000 0.745 148 L CB -0.394 41.642 42.059 -0.038 0.000 0.894 148 L HN -0.095 nan 8.230 nan 0.000 0.432 149 V N -0.517 119.346 119.914 -0.084 0.000 2.343 149 V HA -0.316 3.800 4.120 -0.007 0.000 0.247 149 V C 2.602 178.585 176.094 -0.185 0.000 1.051 149 V CA 1.893 64.125 62.300 -0.113 0.000 1.036 149 V CB -0.655 31.191 31.823 0.039 0.000 0.654 149 V HN 0.575 nan 8.190 nan 0.000 0.451 150 Q N 0.159 119.910 119.800 -0.082 0.000 2.050 150 Q HA -0.182 4.154 4.340 -0.007 0.000 0.202 150 Q C 2.246 178.175 176.000 -0.118 0.000 0.980 150 Q CA 2.677 58.447 55.803 -0.056 0.000 0.840 150 Q CB -0.734 28.018 28.738 0.023 0.000 0.898 150 Q HN 0.605 nan 8.270 nan 0.000 0.424 151 T N 0.817 115.302 114.554 -0.116 0.000 2.708 151 T HA -0.097 4.249 4.350 -0.007 0.000 0.266 151 T C 1.707 176.163 174.700 -0.407 0.000 1.037 151 T CA 1.425 63.440 62.100 -0.142 0.000 1.146 151 T CB -0.293 68.553 68.868 -0.037 0.000 0.865 151 T HN 0.226 nan 8.240 nan 0.000 0.435 152 L N 0.754 121.656 121.223 -0.534 0.000 2.046 152 L HA -0.114 4.222 4.340 -0.007 0.000 0.208 152 L C 2.877 179.248 176.870 -0.831 0.000 1.077 152 L CA 1.042 55.385 54.840 -0.828 0.000 0.747 152 L CB -0.658 40.636 42.059 -1.275 0.000 0.896 152 L HN 0.227 nan 8.230 nan 0.000 0.432 153 S N -0.367 114.917 115.700 -0.693 0.000 2.368 153 S HA -0.201 4.265 4.470 -0.007 0.000 0.225 153 S C 1.845 176.329 174.600 -0.194 0.000 1.030 153 S CA 1.397 59.471 58.200 -0.210 0.000 0.999 153 S CB -0.202 62.971 63.200 -0.045 0.000 0.844 153 S HN 0.464 nan 8.310 nan 0.000 0.459 154 E N 0.622 120.654 120.200 -0.280 0.000 2.072 154 E HA -0.049 4.297 4.350 -0.007 0.000 0.191 154 E C 1.985 178.193 176.600 -0.653 0.000 0.985 154 E CA 0.928 57.149 56.400 -0.298 0.000 0.801 154 E CB -0.236 29.401 29.700 -0.105 0.000 0.750 154 E HN 0.474 nan 8.360 nan 0.000 0.452 155 I N 0.863 120.868 120.570 -0.942 0.000 2.252 155 I HA -0.259 3.906 4.170 -0.007 0.000 0.245 155 I C 2.725 178.600 176.117 -0.405 0.000 1.102 155 I CA 0.939 61.641 61.300 -0.995 0.000 1.385 155 I CB -0.234 37.249 38.000 -0.862 0.000 1.064 155 I HN 0.029 nan 8.210 nan 0.000 0.414 156 R N 1.282 121.637 120.500 -0.241 0.000 2.083 156 R HA -0.266 4.069 4.340 -0.007 0.000 0.237 156 R C 2.257 178.525 176.300 -0.053 0.000 1.137 156 R CA 2.165 58.229 56.100 -0.060 0.000 0.951 156 R CB -0.311 30.041 30.300 0.086 0.000 0.851 156 R HN 0.412 nan 8.270 nan 0.000 0.434 157 E N -0.189 119.966 120.200 -0.075 0.000 2.058 157 E HA -0.220 4.126 4.350 -0.007 0.000 0.194 157 E C 1.784 178.380 176.600 -0.007 0.000 0.997 157 E CA 1.382 57.764 56.400 -0.029 0.000 0.801 157 E CB -0.170 29.517 29.700 -0.023 0.000 0.746 157 E HN 0.503 nan 8.360 nan 0.000 0.450 158 A N 1.094 123.892 122.820 -0.037 0.000 1.933 158 A HA -0.196 4.120 4.320 -0.007 0.000 0.218 158 A C 1.930 179.599 177.584 0.141 0.000 1.175 158 A CA 1.612 53.707 52.037 0.097 0.000 0.628 158 A CB -0.571 18.522 19.000 0.155 0.000 0.814 158 A HN 0.277 nan 8.150 nan 0.000 0.444 159 N N -0.078 118.674 118.700 0.087 0.000 2.142 159 N HA -0.130 4.606 4.740 -0.007 0.000 0.186 159 N C 1.822 177.355 175.510 0.038 0.000 1.023 159 N CA 1.473 54.565 53.050 0.070 0.000 0.852 159 N CB -0.439 38.069 38.487 0.036 0.000 0.998 159 N HN 0.658 nan 8.380 nan 0.000 0.424 160 Q N -0.218 119.598 119.800 0.025 0.000 2.297 160 Q HA 0.157 4.493 4.340 -0.007 0.000 0.204 160 Q C 1.153 177.169 176.000 0.026 0.000 0.962 160 Q CA 0.816 56.630 55.803 0.017 0.000 0.879 160 Q CB 0.094 28.838 28.738 0.010 0.000 0.947 160 Q HN 0.323 nan 8.270 nan 0.000 0.462 161 A N -0.077 122.768 122.820 0.042 0.000 2.302 161 A HA 0.345 4.661 4.320 -0.007 0.000 0.219 161 A C 1.229 178.845 177.584 0.054 0.000 1.243 161 A CA 0.676 52.742 52.037 0.049 0.000 0.856 161 A CB -0.210 18.828 19.000 0.064 0.000 0.893 161 A HN 0.403 nan 8.150 nan 0.000 0.491 162 G N -1.843 106.985 108.800 0.047 0.000 2.134 162 G HA2 0.148 4.104 3.960 -0.007 0.000 0.209 162 G HA3 0.148 4.104 3.960 -0.007 0.000 0.209 162 G C 0.396 175.312 174.900 0.027 0.000 0.993 162 G CA 0.033 45.151 45.100 0.031 0.000 0.669 162 G HN 1.624 nan 8.290 nan 0.000 0.519 163 A N -0.112 122.738 122.820 0.050 0.000 2.584 163 A HA 0.455 4.771 4.320 -0.007 0.000 0.239 163 A C 0.475 178.006 177.584 -0.089 0.000 1.043 163 A CA 1.342 53.374 52.037 -0.009 0.000 0.756 163 A CB 0.174 19.182 19.000 0.013 0.000 0.963 163 A HN 1.363 nan 8.150 nan 0.000 0.511 164 N N 2.456 121.084 118.700 -0.120 0.000 2.549 164 N HA 0.523 5.259 4.740 -0.007 0.000 0.290 164 N C -2.929 172.509 175.510 -0.120 0.000 1.122 164 N CA -1.351 51.638 53.050 -0.102 0.000 0.885 164 N CB 1.652 40.108 38.487 -0.051 0.000 1.455 164 N HN 0.383 nan 8.380 nan 0.000 0.521 165 P HA 0.154 nan 4.420 nan 0.000 0.272 165 P C -0.433 176.737 177.300 -0.218 0.000 1.240 165 P CA -0.253 62.768 63.100 -0.130 0.000 0.791 165 P CB 0.568 32.209 31.700 -0.097 0.000 0.978 166 Q N -0.143 119.571 119.800 -0.144 0.000 2.432 166 Q HA 0.074 4.410 4.340 -0.007 0.000 0.264 166 Q C -0.516 175.395 176.000 -0.149 0.000 1.035 166 Q CA 0.387 56.113 55.803 -0.128 0.000 0.908 166 Q CB 0.006 28.718 28.738 -0.042 0.000 1.280 166 Q HN 0.383 nan 8.270 nan 0.000 0.455 167 Y N -0.036 120.273 120.300 0.015 0.000 2.304 167 Y HA 0.343 4.889 4.550 -0.007 0.000 0.327 167 Y C 0.371 176.249 175.900 -0.038 0.000 1.209 167 Y CA -0.256 57.865 58.100 0.036 0.000 1.299 167 Y CB 1.029 39.548 38.460 0.098 0.000 1.249 167 Y HN 0.607 nan 8.280 nan 0.000 0.519 168 A N 1.682 124.593 122.820 0.151 0.000 2.356 168 A HA 0.886 5.202 4.320 -0.007 0.000 0.323 168 A C -0.874 176.699 177.584 -0.019 0.000 1.119 168 A CA -0.536 51.497 52.037 -0.007 0.000 0.790 168 A CB 0.748 19.676 19.000 -0.120 0.000 1.273 168 A HN 0.821 nan 8.150 nan 0.000 0.452 169 A N 0.645 123.402 122.820 -0.106 0.000 2.293 169 A HA 0.664 4.980 4.320 -0.007 0.000 0.302 169 A C -0.296 177.141 177.584 -0.246 0.000 1.119 169 A CA -0.405 51.553 52.037 -0.132 0.000 0.823 169 A CB 0.506 19.420 19.000 -0.142 0.000 1.097 169 A HN 0.785 nan 8.150 nan 0.000 0.491 170 Q N 1.291 120.890 119.800 -0.335 0.000 2.320 170 Q HA 0.504 4.840 4.340 -0.007 0.000 0.268 170 Q C -1.361 174.335 176.000 -0.507 0.000 1.023 170 Q CA -0.322 55.009 55.803 -0.787 0.000 0.744 170 Q CB 1.863 29.750 28.738 -1.419 0.000 1.246 170 Q HN 0.597 nan 8.270 nan 0.000 0.462 171 I N 2.335 122.811 120.570 -0.157 0.000 2.608 171 I HA 0.451 4.616 4.170 -0.007 0.000 0.295 171 I C -0.293 175.948 176.117 0.208 0.000 1.049 171 I CA -0.992 60.351 61.300 0.071 0.000 1.063 171 I CB 2.086 40.089 38.000 0.005 0.000 1.248 171 I HN 0.274 nan 8.210 nan 0.000 0.424 172 V N 5.800 125.730 119.914 0.028 0.000 2.398 172 V HA 0.380 4.496 4.120 -0.007 0.000 0.286 172 V C 0.124 176.197 176.094 -0.035 0.000 1.026 172 V CA -0.794 61.367 62.300 -0.231 0.000 0.868 172 V CB 1.928 33.126 31.823 -1.042 0.000 0.982 172 V HN 0.420 nan 8.190 nan 0.000 0.443 173 V N 5.717 125.657 119.914 0.042 0.000 2.364 173 V HA 0.324 4.440 4.120 -0.007 0.000 0.272 173 V C -0.627 175.667 176.094 0.333 0.000 1.036 173 V CA -0.317 62.117 62.300 0.223 0.000 0.880 173 V CB 0.703 32.648 31.823 0.203 0.000 0.991 173 V HN 0.815 nan 8.190 nan 0.000 0.460 174 Y N 4.155 124.601 120.300 0.244 0.000 2.580 174 Y HA 0.464 5.011 4.550 -0.006 0.000 0.305 174 Y C -0.272 175.706 175.900 0.130 0.000 1.069 174 Y CA -1.203 57.002 58.100 0.176 0.000 1.193 174 Y CB 0.849 39.438 38.460 0.216 0.000 1.126 174 Y HN 0.678 nan 8.280 nan 0.000 0.610 175 D N 2.416 122.855 120.400 0.066 0.000 2.881 175 D HA 0.197 4.833 4.640 -0.007 0.000 0.325 175 D C -0.491 175.821 176.300 0.021 0.000 1.621 175 D CA 0.101 53.970 54.000 -0.217 0.000 0.785 175 D CB 0.215 40.612 40.800 -0.672 0.000 1.233 175 D HN 0.417 nan 8.370 nan 0.000 0.447 176 L N 1.961 123.136 121.223 -0.080 0.000 2.506 176 L HA 0.180 4.516 4.340 -0.007 0.000 0.281 176 L C -1.659 175.172 176.870 -0.064 0.000 1.228 176 L CA -0.756 53.885 54.840 -0.332 0.000 0.850 176 L CB 0.240 42.014 42.059 -0.474 0.000 1.110 176 L HN 0.046 nan 8.230 nan 0.000 0.496 177 P HA 0.028 nan 4.420 nan 0.000 0.274 177 P C -0.647 176.744 177.300 0.153 0.000 1.231 177 P CA -0.170 63.021 63.100 0.151 0.000 0.790 177 P CB 0.639 32.420 31.700 0.135 0.000 0.951 178 D N -1.223 119.262 120.400 0.141 0.000 2.708 178 D HA -0.191 4.445 4.640 -0.007 0.000 0.236 178 D C 0.422 176.854 176.300 0.220 0.000 1.146 178 D CA 0.946 55.032 54.000 0.143 0.000 0.662 178 D CB -1.266 39.598 40.800 0.106 0.000 1.059 178 D HN 0.446 nan 8.370 nan 0.000 0.428 179 R N 0.841 121.413 120.500 0.120 0.000 2.698 179 R HA 0.032 4.368 4.340 -0.007 0.000 0.266 179 R C 0.203 176.581 176.300 0.129 0.000 1.026 179 R CA 0.505 56.641 56.100 0.061 0.000 1.102 179 R CB 0.393 30.621 30.300 -0.120 0.000 0.978 179 R HN 0.175 nan 8.270 nan 0.000 0.436 180 D N 1.831 122.338 120.400 0.179 0.000 2.705 180 D HA -0.177 4.459 4.640 -0.007 0.000 0.240 180 D C 1.231 177.635 176.300 0.174 0.000 1.137 180 D CA 0.949 55.051 54.000 0.170 0.000 0.677 180 D CB -1.625 39.228 40.800 0.089 0.000 1.049 180 D HN 0.776 nan 8.370 nan 0.000 0.427 181 c N -1.097 117.653 118.600 0.249 0.000 2.410 181 c HA 0.167 4.733 4.570 -0.007 0.000 0.281 181 c C 2.397 176.550 174.090 0.105 0.000 1.318 181 c CA 0.904 57.321 56.329 0.147 0.000 1.776 181 c CB -0.724 41.822 42.510 0.060 0.000 1.942 181 c HN 0.617 nan 8.230 nan 0.000 0.508 182 A N 0.441 123.334 122.820 0.122 0.000 2.308 182 A HA 0.685 5.001 4.320 -0.007 0.000 0.217 182 A C 1.326 178.964 177.584 0.090 0.000 1.216 182 A CA 0.612 52.706 52.037 0.095 0.000 0.864 182 A CB -0.598 18.460 19.000 0.096 0.000 0.902 182 A HN 0.845 nan 8.150 nan 0.000 0.499 183 A N -0.759 122.113 122.820 0.086 0.000 2.366 183 A HA 0.571 4.887 4.320 -0.007 0.000 0.249 183 A C 1.555 179.225 177.584 0.144 0.000 1.084 183 A CA 0.251 52.346 52.037 0.096 0.000 0.794 183 A CB 0.149 19.177 19.000 0.046 0.000 1.034 183 A HN 1.077 nan 8.150 nan 0.000 0.491 184 A N 0.727 123.670 122.820 0.206 0.000 1.972 184 A HA 0.402 4.717 4.320 -0.007 0.000 0.219 184 A C 1.151 178.824 177.584 0.148 0.000 1.169 184 A CA 1.947 54.116 52.037 0.220 0.000 0.635 184 A CB -0.444 18.739 19.000 0.305 0.000 0.810 184 A HN 2.276 nan 8.150 nan 0.000 0.446 185 A N -1.955 120.938 122.820 0.123 0.000 2.594 185 A HA 0.646 4.962 4.320 -0.007 0.000 0.295 185 A C -0.498 177.132 177.584 0.076 0.000 1.071 185 A CA 0.260 52.352 52.037 0.092 0.000 0.685 185 A CB 0.896 19.945 19.000 0.080 0.000 1.285 185 A HN 0.733 nan 8.150 nan 0.000 0.405 186 S N -0.494 115.240 115.700 0.056 0.000 2.536 186 S HA 0.476 4.942 4.470 -0.007 0.000 0.287 186 S C -0.015 174.591 174.600 0.011 0.000 1.101 186 S CA -0.582 57.637 58.200 0.031 0.000 0.950 186 S CB 1.069 64.284 63.200 0.026 0.000 1.056 186 S HN 0.660 nan 8.310 nan 0.000 0.481 187 N N 1.876 120.568 118.700 -0.012 0.000 2.336 187 N HA 0.192 4.928 4.740 -0.007 0.000 0.189 187 N C 0.771 176.220 175.510 -0.102 0.000 1.113 187 N CA -0.040 52.989 53.050 -0.035 0.000 0.858 187 N CB 0.240 38.717 38.487 -0.017 0.000 0.970 187 N HN 0.635 nan 8.380 nan 0.000 0.471 188 G N 1.455 110.176 108.800 -0.131 0.000 2.380 188 G HA2 -0.077 3.879 3.960 -0.007 0.000 0.242 188 G HA3 -0.077 3.879 3.960 -0.007 0.000 0.242 188 G C 0.827 175.629 174.900 -0.163 0.000 1.298 188 G CA -0.293 44.687 45.100 -0.201 0.000 0.878 188 G HN 0.451 nan 8.290 nan 0.000 0.542 189 E N 1.041 121.066 120.200 -0.292 0.000 2.371 189 E HA 0.003 4.349 4.350 -0.007 0.000 0.194 189 E C -0.371 176.172 176.600 -0.095 0.000 1.012 189 E CA 0.064 56.298 56.400 -0.277 0.000 0.860 189 E CB 0.284 29.696 29.700 -0.481 0.000 0.811 189 E HN 0.450 nan 8.360 nan 0.000 0.502 190 W N 0.823 122.099 121.300 -0.040 0.000 2.627 190 W HA 0.667 5.323 4.660 -0.007 0.000 0.339 190 W C -0.436 176.075 176.519 -0.013 0.000 1.058 190 W CA -1.636 55.696 57.345 -0.023 0.000 1.223 190 W CB 1.542 30.987 29.460 -0.025 0.000 1.389 190 W HN -0.061 nan 8.180 nan 0.000 0.541 191 A N 3.124 126.086 122.820 0.236 0.000 2.342 191 A HA 0.547 4.863 4.320 -0.007 0.000 0.323 191 A C 0.765 178.395 177.584 0.078 0.000 1.125 191 A CA -0.585 51.527 52.037 0.125 0.000 0.785 191 A CB 0.985 20.038 19.000 0.089 0.000 1.221 191 A HN 0.644 nan 8.150 nan 0.000 0.463 192 I N 1.623 122.227 120.570 0.057 0.000 2.194 192 I HA -0.321 3.845 4.170 -0.007 0.000 0.246 192 I C 2.654 178.775 176.117 0.006 0.000 1.093 192 I CA 1.941 63.254 61.300 0.022 0.000 1.355 192 I CB -0.181 37.828 38.000 0.015 0.000 1.046 192 I HN 0.750 nan 8.210 nan 0.000 0.413 193 A N -0.049 122.780 122.820 0.014 0.000 2.172 193 A HA -0.139 4.176 4.320 -0.007 0.000 0.216 193 A C 1.394 178.980 177.584 0.004 0.000 1.154 193 A CA 1.309 53.350 52.037 0.007 0.000 0.701 193 A CB -0.476 18.532 19.000 0.013 0.000 0.789 193 A HN 0.433 nan 8.150 nan 0.000 0.465 194 N N -0.153 118.551 118.700 0.007 0.000 2.660 194 N HA 0.130 4.866 4.740 -0.007 0.000 0.316 194 N C -0.058 175.426 175.510 -0.043 0.000 1.774 194 N CA -0.104 52.946 53.050 -0.000 0.000 0.946 194 N CB -0.509 37.997 38.487 0.031 0.000 1.322 194 N HN 0.222 nan 8.380 nan 0.000 0.492 195 N N -1.121 117.541 118.700 -0.063 0.000 2.782 195 N HA -0.153 4.583 4.740 -0.007 0.000 0.251 195 N C 1.057 176.451 175.510 -0.193 0.000 1.101 195 N CA 1.033 54.014 53.050 -0.115 0.000 0.764 195 N CB -1.195 37.216 38.487 -0.126 0.000 1.122 195 N HN 0.537 nan 8.380 nan 0.000 0.561 196 G N -0.743 107.975 108.800 -0.137 0.000 2.408 196 G HA2 -0.155 3.801 3.960 -0.007 0.000 0.217 196 G HA3 -0.155 3.801 3.960 -0.007 0.000 0.217 196 G C 1.553 176.375 174.900 -0.130 0.000 1.150 196 G CA 1.078 46.088 45.100 -0.150 0.000 0.776 196 G HN 0.292 nan 8.290 nan 0.000 0.542 197 V N 1.652 121.517 119.914 -0.081 0.000 2.255 197 V HA -0.224 3.892 4.120 -0.007 0.000 0.247 197 V C 2.695 178.730 176.094 -0.099 0.000 1.051 197 V CA 2.015 64.279 62.300 -0.060 0.000 1.018 197 V CB -0.479 31.308 31.823 -0.059 0.000 0.641 197 V HN 0.320 nan 8.190 nan 0.000 0.445 198 N N 0.638 119.253 118.700 -0.141 0.000 2.166 198 N HA -0.139 4.597 4.740 -0.007 0.000 0.186 198 N C 1.648 177.024 175.510 -0.223 0.000 1.019 198 N CA 1.380 54.336 53.050 -0.157 0.000 0.856 198 N CB -0.642 37.765 38.487 -0.134 0.000 0.993 198 N HN 0.479 nan 8.380 nan 0.000 0.426 199 N N 0.381 118.842 118.700 -0.397 0.000 2.104 199 N HA -0.176 4.560 4.740 -0.007 0.000 0.190 199 N C 1.687 176.867 175.510 -0.551 0.000 1.024 199 N CA 0.766 53.362 53.050 -0.757 0.000 0.853 199 N CB -0.681 36.788 38.487 -1.696 0.000 1.008 199 N HN 0.370 nan 8.380 nan 0.000 0.424 200 Y N 1.717 121.794 120.300 -0.372 0.000 2.200 200 Y HA -0.080 4.466 4.550 -0.007 0.000 0.290 200 Y C 2.031 178.008 175.900 0.129 0.000 1.137 200 Y CA 1.517 59.635 58.100 0.030 0.000 1.163 200 Y CB 0.016 38.522 38.460 0.077 0.000 0.988 200 Y HN -0.027 nan 8.280 nan 0.000 0.518 201 K N -0.337 120.077 120.400 0.022 0.000 2.057 201 K HA -0.162 4.154 4.320 -0.007 0.000 0.207 201 K C 2.314 178.946 176.600 0.054 0.000 1.049 201 K CA 1.150 57.384 56.287 -0.089 0.000 0.931 201 K CB -0.362 31.920 32.500 -0.363 0.000 0.714 201 K HN 0.364 nan 8.250 nan 0.000 0.440 202 A N 0.886 123.713 122.820 0.012 0.000 1.902 202 A HA -0.206 4.110 4.320 -0.007 0.000 0.217 202 A C 2.077 179.728 177.584 0.111 0.000 1.181 202 A CA 1.320 53.386 52.037 0.049 0.000 0.623 202 A CB -0.786 18.216 19.000 0.004 0.000 0.818 202 A HN 0.467 nan 8.150 nan 0.000 0.443 203 Y N 0.686 120.977 120.300 -0.015 0.000 2.128 203 Y HA -0.242 4.303 4.550 -0.007 0.000 0.284 203 Y C 1.985 177.857 175.900 -0.046 0.000 1.154 203 Y CA 1.915 60.030 58.100 0.025 0.000 1.149 203 Y CB -0.172 38.367 38.460 0.132 0.000 0.976 203 Y HN 0.229 nan 8.280 nan 0.000 0.505 204 I N 1.186 121.710 120.570 -0.078 0.000 2.226 204 I HA -0.314 3.852 4.170 -0.007 0.000 0.245 204 I C 1.855 177.949 176.117 -0.038 0.000 1.100 204 I CA 1.420 62.648 61.300 -0.120 0.000 1.374 204 I CB -1.528 36.520 38.000 0.079 0.000 1.057 204 I HN 0.401 nan 8.210 nan 0.000 0.413 205 N N 0.833 119.570 118.700 0.062 0.000 2.120 205 N HA -0.213 4.523 4.740 -0.007 0.000 0.188 205 N C 1.975 177.489 175.510 0.007 0.000 1.024 205 N CA 1.107 54.188 53.050 0.050 0.000 0.852 205 N CB -0.431 38.111 38.487 0.091 0.000 1.003 205 N HN 0.243 nan 8.380 nan 0.000 0.424 206 R N 1.175 121.675 120.500 -0.000 0.000 2.075 206 R HA 0.147 4.483 4.340 -0.007 0.000 0.232 206 R C 2.104 178.382 176.300 -0.037 0.000 1.126 206 R CA 0.790 56.888 56.100 -0.002 0.000 0.963 206 R CB -0.664 29.651 30.300 0.025 0.000 0.858 206 R HN 0.222 nan 8.270 nan 0.000 0.435 207 I N 0.318 120.818 120.570 -0.116 0.000 2.163 207 I HA -0.323 3.843 4.170 -0.007 0.000 0.243 207 I C 2.654 178.740 176.117 -0.052 0.000 1.085 207 I CA 1.727 62.950 61.300 -0.128 0.000 1.347 207 I CB -0.393 37.453 38.000 -0.257 0.000 1.044 207 I HN 0.248 nan 8.210 nan 0.000 0.408 208 R N 1.260 121.731 120.500 -0.049 0.000 2.091 208 R HA -0.225 4.111 4.340 -0.007 0.000 0.238 208 R C 2.110 178.419 176.300 0.015 0.000 1.136 208 R CA 1.931 58.020 56.100 -0.019 0.000 0.959 208 R CB -0.190 30.090 30.300 -0.035 0.000 0.856 208 R HN 0.419 nan 8.270 nan 0.000 0.437 209 E N 0.161 120.367 120.200 0.011 0.000 2.077 209 E HA -0.203 4.143 4.350 -0.007 0.000 0.193 209 E C 2.081 178.707 176.600 0.043 0.000 0.989 209 E CA 1.677 58.089 56.400 0.019 0.000 0.800 209 E CB -0.135 29.574 29.700 0.015 0.000 0.746 209 E HN 0.431 nan 8.360 nan 0.000 0.452 210 I N 0.930 121.540 120.570 0.067 0.000 2.252 210 I HA -0.265 3.901 4.170 -0.007 0.000 0.245 210 I C 2.293 178.543 176.117 0.221 0.000 1.102 210 I CA 0.898 62.287 61.300 0.149 0.000 1.385 210 I CB -0.190 37.889 38.000 0.132 0.000 1.064 210 I HN 0.095 nan 8.210 nan 0.000 0.414 211 L N 0.310 121.632 121.223 0.166 0.000 2.042 211 L HA -0.235 4.101 4.340 -0.007 0.000 0.210 211 L C 2.548 179.576 176.870 0.263 0.000 1.076 211 L CA 1.501 56.499 54.840 0.263 0.000 0.749 211 L CB -0.580 41.589 42.059 0.182 0.000 0.893 211 L HN 0.231 nan 8.230 nan 0.000 0.432 212 I N -0.569 120.088 120.570 0.145 0.000 2.163 212 I HA -0.310 3.855 4.170 -0.007 0.000 0.243 212 I C 2.679 178.752 176.117 -0.074 0.000 1.085 212 I CA 1.278 62.603 61.300 0.041 0.000 1.347 212 I CB -0.237 37.775 38.000 0.020 0.000 1.044 212 I HN 0.179 nan 8.210 nan 0.000 0.408 213 S N 0.231 115.881 115.700 -0.084 0.000 2.383 213 S HA -0.144 4.322 4.470 -0.007 0.000 0.229 213 S C 1.104 175.414 174.600 -0.484 0.000 1.030 213 S CA 1.449 59.481 58.200 -0.281 0.000 1.002 213 S CB -0.283 62.721 63.200 -0.328 0.000 0.829 213 S HN 0.305 nan 8.310 nan 0.000 0.467 214 F N 1.571 121.464 119.950 -0.095 0.000 2.986 214 F HA 0.244 4.767 4.527 -0.007 0.000 0.297 214 F C 1.762 177.395 175.800 -0.278 0.000 1.210 214 F CA -0.491 57.433 58.000 -0.127 0.000 1.346 214 F CB -0.381 38.576 39.000 -0.072 0.000 1.007 214 F HN 0.122 nan 8.300 nan 0.000 0.512 215 S N -0.827 114.646 115.700 -0.379 0.000 2.419 215 S HA -0.240 4.226 4.470 -0.007 0.000 0.235 215 S C 1.674 175.988 174.600 -0.477 0.000 1.019 215 S CA 1.547 59.215 58.200 -0.886 0.000 0.982 215 S CB -0.401 62.477 63.200 -0.536 0.000 0.789 215 S HN 0.563 nan 8.310 nan 0.000 0.490 216 D N 1.118 121.399 120.400 -0.198 0.000 2.371 216 D HA -0.008 4.628 4.640 -0.007 0.000 0.221 216 D C 0.239 176.528 176.300 -0.018 0.000 0.986 216 D CA 0.190 54.142 54.000 -0.079 0.000 0.899 216 D CB -0.337 40.433 40.800 -0.050 0.000 0.902 216 D HN 0.387 nan 8.370 nan 0.000 0.530 217 V N 1.493 121.415 119.914 0.013 0.000 2.313 217 V HA 0.170 4.286 4.120 -0.007 0.000 0.278 217 V C 0.472 176.637 176.094 0.119 0.000 1.017 217 V CA -1.023 61.301 62.300 0.040 0.000 0.823 217 V CB 1.046 32.873 31.823 0.006 0.000 1.010 217 V HN 0.018 nan 8.190 nan 0.000 0.443 218 R N 3.021 123.560 120.500 0.065 0.000 2.538 218 R HA 0.188 4.524 4.340 -0.007 0.000 0.282 218 R C -0.416 175.855 176.300 -0.048 0.000 1.009 218 R CA 0.571 56.689 56.100 0.031 0.000 1.063 218 R CB 0.344 30.589 30.300 -0.091 0.000 0.945 218 R HN 0.717 nan 8.270 nan 0.000 0.414 219 T N 6.236 120.743 114.554 -0.079 0.000 2.881 219 T HA 0.392 4.738 4.350 -0.007 0.000 0.291 219 T C -0.284 174.313 174.700 -0.172 0.000 0.990 219 T CA -0.512 61.513 62.100 -0.126 0.000 0.976 219 T CB 0.856 69.680 68.868 -0.074 0.000 0.970 219 T HN 0.451 nan 8.240 nan 0.000 0.438 220 I N 4.155 124.611 120.570 -0.189 0.000 2.354 220 I HA 0.455 4.621 4.170 -0.007 0.000 0.292 220 I C -0.529 175.626 176.117 0.064 0.000 0.989 220 I CA -0.741 60.493 61.300 -0.109 0.000 1.188 220 I CB 1.170 38.991 38.000 -0.298 0.000 1.342 220 I HN 0.330 nan 8.210 nan 0.000 0.457 221 L N 6.702 128.029 121.223 0.174 0.000 2.346 221 L HA 0.574 4.910 4.340 -0.007 0.000 0.276 221 L C -0.576 176.457 176.870 0.272 0.000 1.006 221 L CA -1.048 53.914 54.840 0.203 0.000 0.817 221 L CB 2.130 44.238 42.059 0.081 0.000 1.272 221 L HN 0.235 nan 8.230 nan 0.000 0.421 222 V N 4.398 124.417 119.914 0.175 0.000 2.383 222 V HA 0.308 4.424 4.120 -0.007 0.000 0.275 222 V C 0.223 176.299 176.094 -0.030 0.000 1.036 222 V CA -0.441 61.847 62.300 -0.020 0.000 0.889 222 V CB 1.646 33.254 31.823 -0.359 0.000 0.985 222 V HN 0.399 nan 8.190 nan 0.000 0.459 223 I N 5.085 125.671 120.570 0.027 0.000 2.297 223 I HA 0.333 4.499 4.170 -0.007 0.000 0.291 223 I C 0.554 176.704 176.117 0.056 0.000 1.033 223 I CA -0.319 61.024 61.300 0.071 0.000 1.253 223 I CB 0.476 38.542 38.000 0.110 0.000 1.396 223 I HN 0.692 nan 8.210 nan 0.000 0.476 224 E N 4.473 124.721 120.200 0.080 0.000 2.393 224 E HA -0.175 4.171 4.350 -0.007 0.000 0.169 224 E C -2.313 174.311 176.600 0.039 0.000 1.591 224 E CA 0.001 56.476 56.400 0.125 0.000 0.661 224 E CB -1.166 28.598 29.700 0.107 0.000 1.097 224 E HN 0.409 nan 8.360 nan 0.000 0.356 225 P HA -0.038 nan 4.420 nan 0.000 0.266 225 P C 0.425 177.748 177.300 0.039 0.000 1.193 225 P CA 0.505 63.532 63.100 -0.122 0.000 0.770 225 P CB 0.392 31.887 31.700 -0.342 0.000 0.836 226 D N 0.074 120.539 120.400 0.109 0.000 2.772 226 D HA -0.173 4.463 4.640 -0.007 0.000 0.233 226 D C 0.490 176.916 176.300 0.210 0.000 1.143 226 D CA 1.384 55.525 54.000 0.235 0.000 0.700 226 D CB -1.117 39.798 40.800 0.192 0.000 1.076 226 D HN 0.346 nan 8.370 nan 0.000 0.430 227 S N -1.351 114.418 115.700 0.114 0.000 3.026 227 S HA 0.244 4.710 4.470 -0.007 0.000 0.169 227 S C 1.987 176.701 174.600 0.190 0.000 0.680 227 S CA -0.007 58.194 58.200 0.001 0.000 0.826 227 S CB -0.576 62.464 63.200 -0.267 0.000 0.779 227 S HN 0.172 nan 8.310 nan 0.000 0.664 228 L N 2.048 123.352 121.223 0.134 0.000 2.265 228 L HA 0.040 4.376 4.340 -0.007 0.000 0.215 228 L C 2.988 179.844 176.870 -0.024 0.000 1.117 228 L CA 0.935 55.817 54.840 0.071 0.000 0.782 228 L CB -0.800 41.217 42.059 -0.070 0.000 0.914 228 L HN 0.641 nan 8.230 nan 0.000 0.441 229 A N 0.278 123.070 122.820 -0.047 0.000 1.978 229 A HA -0.208 4.108 4.320 -0.007 0.000 0.220 229 A C 2.042 179.500 177.584 -0.210 0.000 1.170 229 A CA 1.622 53.413 52.037 -0.410 0.000 0.636 229 A CB -0.477 17.769 19.000 -1.257 0.000 0.810 229 A HN 0.474 nan 8.150 nan 0.000 0.448 230 N N -0.759 118.028 118.700 0.145 0.000 2.223 230 N HA -0.129 4.607 4.740 -0.007 0.000 0.185 230 N C 1.387 176.998 175.510 0.169 0.000 1.016 230 N CA 1.536 54.788 53.050 0.337 0.000 0.863 230 N CB -0.279 38.423 38.487 0.359 0.000 0.983 230 N HN 0.409 nan 8.380 nan 0.000 0.429 231 M N 0.151 119.800 119.600 0.081 0.000 2.374 231 M HA -0.041 4.435 4.480 -0.007 0.000 0.264 231 M C 1.959 178.262 176.300 0.006 0.000 1.067 231 M CA 0.587 55.898 55.300 0.018 0.000 1.103 231 M CB -0.096 32.489 32.600 -0.025 0.000 1.402 231 M HN -0.114 nan 8.290 nan 0.000 0.444 232 V N -1.094 118.821 119.914 0.001 0.000 2.346 232 V HA -0.143 3.973 4.120 -0.007 0.000 0.244 232 V C 2.174 178.312 176.094 0.073 0.000 1.037 232 V CA 2.089 64.395 62.300 0.010 0.000 1.029 232 V CB -0.986 30.817 31.823 -0.033 0.000 0.663 232 V HN 0.637 nan 8.190 nan 0.000 0.454 233 T N -4.439 110.211 114.554 0.159 0.000 2.975 233 T HA 0.159 4.505 4.350 -0.007 0.000 0.257 233 T C 0.894 175.687 174.700 0.155 0.000 1.003 233 T CA -0.014 62.199 62.100 0.188 0.000 0.932 233 T CB 0.001 69.068 68.868 0.331 0.000 1.087 233 T HN 0.317 nan 8.240 nan 0.000 0.512 234 N N 0.764 119.561 118.700 0.162 0.000 2.282 234 N HA 0.314 5.050 4.740 -0.007 0.000 0.240 234 N C 0.777 176.327 175.510 0.067 0.000 1.182 234 N CA -0.164 52.957 53.050 0.119 0.000 0.874 234 N CB 0.637 39.221 38.487 0.161 0.000 1.126 234 N HN 0.256 nan 8.380 nan 0.000 0.516 235 M N 0.703 120.331 119.600 0.047 0.000 2.557 235 M HA -0.004 4.472 4.480 -0.007 0.000 0.259 235 M C 1.410 177.717 176.300 0.011 0.000 1.086 235 M CA 0.686 55.996 55.300 0.017 0.000 1.096 235 M CB -0.594 32.011 32.600 0.009 0.000 1.424 235 M HN 0.246 nan 8.290 nan 0.000 0.488 236 N N 0.707 119.419 118.700 0.020 0.000 2.459 236 N HA -0.045 4.691 4.740 -0.007 0.000 0.181 236 N C 0.284 175.803 175.510 0.014 0.000 1.046 236 N CA 0.348 53.407 53.050 0.014 0.000 0.904 236 N CB -0.333 38.164 38.487 0.016 0.000 0.964 236 N HN 0.167 nan 8.380 nan 0.000 0.444 237 V N 3.052 122.978 119.914 0.020 0.000 2.455 237 V HA 0.118 4.234 4.120 -0.007 0.000 0.273 237 V C -1.196 174.901 176.094 0.005 0.000 1.045 237 V CA -1.125 61.187 62.300 0.020 0.000 0.976 237 V CB 1.296 33.141 31.823 0.036 0.000 0.993 237 V HN 0.008 nan 8.190 nan 0.000 0.475 238 P HA -0.185 nan 4.420 nan 0.000 0.216 238 P C 1.681 178.970 177.300 -0.019 0.000 1.153 238 P CA 1.203 64.299 63.100 -0.007 0.000 0.858 238 P CB 0.258 31.958 31.700 -0.000 0.000 0.789 239 K N -0.755 119.639 120.400 -0.011 0.000 2.097 239 K HA -0.153 4.163 4.320 -0.007 0.000 0.206 239 K C 1.812 178.367 176.600 -0.075 0.000 1.049 239 K CA 1.609 57.880 56.287 -0.026 0.000 0.933 239 K CB -0.546 31.956 32.500 0.004 0.000 0.717 239 K HN 0.119 nan 8.250 nan 0.000 0.442 240 c N -0.357 118.205 118.600 -0.064 0.000 2.453 240 c HA -0.038 4.528 4.570 -0.007 0.000 0.277 240 c C 2.965 176.969 174.090 -0.144 0.000 1.262 240 c CA 1.065 57.321 56.329 -0.123 0.000 1.718 240 c CB -0.745 41.744 42.510 -0.035 0.000 2.031 240 c HN 0.618 nan 8.230 nan 0.000 0.480 241 S N 0.726 116.378 115.700 -0.079 0.000 2.370 241 S HA -0.090 4.376 4.470 -0.007 0.000 0.226 241 S C 1.947 176.495 174.600 -0.087 0.000 1.033 241 S CA 1.937 60.095 58.200 -0.069 0.000 1.011 241 S CB -0.543 62.635 63.200 -0.037 0.000 0.852 241 S HN 0.668 nan 8.310 nan 0.000 0.457 242 G N -0.099 108.650 108.800 -0.085 0.000 2.448 242 G HA2 0.140 4.096 3.960 -0.007 0.000 0.218 242 G HA3 0.140 4.096 3.960 -0.007 0.000 0.218 242 G C 1.358 176.188 174.900 -0.116 0.000 1.135 242 G CA 0.728 45.781 45.100 -0.079 0.000 0.784 242 G HN 0.662 nan 8.290 nan 0.000 0.543 243 A N 0.326 123.023 122.820 -0.205 0.000 2.220 243 A HA 0.666 4.982 4.320 -0.007 0.000 0.211 243 A C 2.522 179.876 177.584 -0.384 0.000 1.176 243 A CA 1.244 53.085 52.037 -0.327 0.000 0.834 243 A CB -0.176 18.491 19.000 -0.555 0.000 0.868 243 A HN 0.484 nan 8.150 nan 0.000 0.488 244 A N 0.929 123.580 122.820 -0.282 0.000 1.883 244 A HA -0.147 4.169 4.320 -0.007 0.000 0.217 244 A C 2.516 180.052 177.584 -0.079 0.000 1.186 244 A CA 2.348 54.266 52.037 -0.198 0.000 0.624 244 A CB -0.987 17.942 19.000 -0.118 0.000 0.822 244 A HN 0.985 nan 8.150 nan 0.000 0.444 245 S N -1.082 114.582 115.700 -0.059 0.000 2.399 245 S HA -0.142 4.324 4.470 -0.007 0.000 0.231 245 S C 1.829 176.434 174.600 0.009 0.000 1.022 245 S CA 1.919 60.108 58.200 -0.018 0.000 0.983 245 S CB -1.113 62.075 63.200 -0.020 0.000 0.803 245 S HN 0.490 nan 8.310 nan 0.000 0.480 246 T N 1.221 115.775 114.554 0.001 0.000 2.737 246 T HA 0.004 4.349 4.350 -0.007 0.000 0.265 246 T C 1.472 176.253 174.700 0.135 0.000 1.038 246 T CA 1.355 63.481 62.100 0.043 0.000 1.144 246 T CB -0.512 68.373 68.868 0.029 0.000 0.866 246 T HN 0.408 nan 8.240 nan 0.000 0.434 247 Y N 1.719 121.992 120.300 -0.046 0.000 2.128 247 Y HA -0.085 4.460 4.550 -0.007 0.000 0.284 247 Y C 2.644 178.532 175.900 -0.019 0.000 1.154 247 Y CA 0.693 58.767 58.100 -0.043 0.000 1.149 247 Y CB -0.807 37.639 38.460 -0.023 0.000 0.976 247 Y HN 0.145 nan 8.280 nan 0.000 0.505 248 R N 0.572 121.159 120.500 0.145 0.000 2.062 248 R HA -0.171 4.165 4.340 -0.007 0.000 0.231 248 R C 2.273 178.622 176.300 0.081 0.000 1.136 248 R CA 1.742 57.891 56.100 0.082 0.000 0.948 248 R CB -0.398 29.926 30.300 0.040 0.000 0.845 248 R HN 0.407 nan 8.270 nan 0.000 0.430 249 E N 0.597 120.841 120.200 0.074 0.000 2.077 249 E HA -0.200 4.146 4.350 -0.007 0.000 0.193 249 E C 2.034 178.712 176.600 0.129 0.000 0.989 249 E CA 1.334 57.783 56.400 0.082 0.000 0.800 249 E CB -0.043 29.687 29.700 0.051 0.000 0.746 249 E HN 0.464 nan 8.360 nan 0.000 0.452 250 L N 0.352 121.642 121.223 0.112 0.000 2.240 250 L HA -0.081 4.255 4.340 -0.007 0.000 0.211 250 L C 2.571 179.594 176.870 0.255 0.000 1.106 250 L CA 1.086 56.029 54.840 0.172 0.000 0.793 250 L CB -0.310 41.738 42.059 -0.018 0.000 0.927 250 L HN 0.164 nan 8.230 nan 0.000 0.446 251 T N 0.401 115.051 114.554 0.160 0.000 2.708 251 T HA -0.149 4.197 4.350 -0.007 0.000 0.266 251 T C 1.929 176.731 174.700 0.168 0.000 1.037 251 T CA 1.327 63.526 62.100 0.166 0.000 1.146 251 T CB -0.166 68.773 68.868 0.118 0.000 0.865 251 T HN 0.177 nan 8.240 nan 0.000 0.435 252 I N -0.095 120.561 120.570 0.142 0.000 2.208 252 I HA -0.204 3.962 4.170 -0.007 0.000 0.245 252 I C 2.242 178.441 176.117 0.138 0.000 1.097 252 I CA 1.463 62.828 61.300 0.108 0.000 1.363 252 I CB -0.381 37.668 38.000 0.082 0.000 1.051 252 I HN 0.215 nan 8.210 nan 0.000 0.413 253 Y N 1.538 121.889 120.300 0.086 0.000 2.128 253 Y HA -0.322 4.224 4.550 -0.007 0.000 0.284 253 Y C 2.538 178.497 175.900 0.097 0.000 1.154 253 Y CA 1.660 59.816 58.100 0.094 0.000 1.149 253 Y CB -0.383 38.158 38.460 0.134 0.000 0.976 253 Y HN 0.128 nan 8.280 nan 0.000 0.505 254 A N 0.144 123.126 122.820 0.270 0.000 1.902 254 A HA -0.157 4.159 4.320 -0.007 0.000 0.217 254 A C 2.279 179.886 177.584 0.038 0.000 1.181 254 A CA 1.812 53.947 52.037 0.164 0.000 0.623 254 A CB -1.161 18.007 19.000 0.279 0.000 0.818 254 A HN 0.548 nan 8.150 nan 0.000 0.443 255 L N -0.917 120.338 121.223 0.052 0.000 2.083 255 L HA -0.212 4.123 4.340 -0.007 0.000 0.209 255 L C 2.554 179.396 176.870 -0.046 0.000 1.083 255 L CA 1.761 56.607 54.840 0.010 0.000 0.752 255 L CB -0.455 41.618 42.059 0.023 0.000 0.899 255 L HN 0.384 nan 8.230 nan 0.000 0.433 256 K N -0.797 119.554 120.400 -0.081 0.000 2.076 256 K HA -0.084 4.231 4.320 -0.007 0.000 0.204 256 K C 2.198 178.700 176.600 -0.162 0.000 1.051 256 K CA 0.621 56.835 56.287 -0.122 0.000 0.949 256 K CB 0.002 32.424 32.500 -0.131 0.000 0.726 256 K HN 0.197 nan 8.250 nan 0.000 0.443 257 Q N 0.548 120.203 119.800 -0.243 0.000 2.230 257 Q HA -0.009 4.327 4.340 -0.007 0.000 0.202 257 Q C 1.699 177.616 176.000 -0.137 0.000 0.963 257 Q CA 1.013 56.666 55.803 -0.250 0.000 0.866 257 Q CB 0.254 28.756 28.738 -0.394 0.000 0.931 257 Q HN 0.349 nan 8.270 nan 0.000 0.452 258 L N 0.494 121.655 121.223 -0.103 0.000 2.667 258 L HA 0.138 4.474 4.340 -0.007 0.000 0.232 258 L C 0.342 177.165 176.870 -0.078 0.000 1.138 258 L CA -0.278 54.515 54.840 -0.078 0.000 0.921 258 L CB 0.179 42.202 42.059 -0.060 0.000 1.180 258 L HN -0.093 nan 8.230 nan 0.000 0.487 259 D N 2.016 122.370 120.400 -0.076 0.000 2.498 259 D HA 0.263 4.899 4.640 -0.007 0.000 0.229 259 D C -0.407 175.856 176.300 -0.061 0.000 1.188 259 D CA 0.324 54.282 54.000 -0.069 0.000 1.028 259 D CB -0.079 40.678 40.800 -0.072 0.000 1.087 259 D HN 0.112 nan 8.370 nan 0.000 0.510 260 L N 3.619 124.803 121.223 -0.066 0.000 2.342 260 L HA 0.413 4.748 4.340 -0.007 0.000 0.271 260 L C -1.386 175.475 176.870 -0.016 0.000 1.008 260 L CA -2.267 52.555 54.840 -0.029 0.000 0.818 260 L CB 2.077 44.122 42.059 -0.022 0.000 1.296 260 L HN 0.035 nan 8.230 nan 0.000 0.427 261 P HA -0.175 nan 4.420 nan 0.000 0.219 261 P C 0.899 178.288 177.300 0.148 0.000 1.146 261 P CA 1.242 64.361 63.100 0.031 0.000 0.808 261 P CB -0.047 31.670 31.700 0.029 0.000 0.779 262 H N -2.448 116.684 119.070 0.105 0.000 2.539 262 H HA 0.216 4.768 4.556 -0.007 0.000 0.269 262 H C -0.052 175.377 175.328 0.168 0.000 0.980 262 H CA 0.063 56.213 56.048 0.169 0.000 1.152 262 H CB -0.475 29.333 29.762 0.077 0.000 1.407 262 H HN -0.079 nan 8.280 nan 0.000 0.564 263 V N 1.314 121.141 119.914 -0.144 0.000 2.667 263 V HA 0.668 4.784 4.120 -0.007 0.000 0.308 263 V C 0.162 176.286 176.094 0.051 0.000 1.048 263 V CA -0.528 61.662 62.300 -0.184 0.000 0.928 263 V CB 1.486 33.133 31.823 -0.292 0.000 1.004 263 V HN 0.617 nan 8.190 nan 0.000 0.444 264 A N 5.273 128.074 122.820 -0.031 0.000 2.365 264 A HA 0.951 5.266 4.320 -0.007 0.000 0.318 264 A C -0.775 176.779 177.584 -0.051 0.000 1.091 264 A CA -0.658 51.369 52.037 -0.017 0.000 0.763 264 A CB 1.477 20.443 19.000 -0.057 0.000 1.248 264 A HN 0.792 nan 8.150 nan 0.000 0.442 265 M N 1.391 120.906 119.600 -0.142 0.000 2.395 265 M HA 0.477 4.953 4.480 -0.007 0.000 0.307 265 M C -1.887 174.228 176.300 -0.308 0.000 1.091 265 M CA -0.156 55.088 55.300 -0.093 0.000 0.919 265 M CB 2.145 34.722 32.600 -0.037 0.000 1.662 265 M HN 0.695 nan 8.290 nan 0.000 0.440 266 Y N 2.415 122.728 120.300 0.023 0.000 2.326 266 Y HA 0.496 5.041 4.550 -0.008 0.000 0.329 266 Y C -0.227 175.648 175.900 -0.041 0.000 0.973 266 Y CA -0.666 57.416 58.100 -0.030 0.000 1.162 266 Y CB 1.451 39.888 38.460 -0.038 0.000 1.147 266 Y HN 0.578 nan 8.280 nan 0.000 0.456 267 M N 2.394 122.035 119.600 0.069 0.000 2.233 267 M HA 0.095 4.570 4.480 -0.007 0.000 0.350 267 M C -0.065 176.223 176.300 -0.019 0.000 1.176 267 M CA -0.007 55.332 55.300 0.066 0.000 1.150 267 M CB 0.451 33.142 32.600 0.152 0.000 1.530 267 M HN 0.681 nan 8.290 nan 0.000 0.459 268 D N 1.821 122.226 120.400 0.009 0.000 2.455 268 D HA 0.228 4.864 4.640 -0.007 0.000 0.241 268 D C -0.328 175.920 176.300 -0.087 0.000 1.138 268 D CA 0.327 54.310 54.000 -0.027 0.000 0.877 268 D CB 0.732 41.530 40.800 -0.004 0.000 1.187 268 D HN 0.652 nan 8.370 nan 0.000 0.451 269 A N 3.431 126.190 122.820 -0.100 0.000 2.806 269 A HA 0.629 4.945 4.320 -0.007 0.000 0.266 269 A C 0.910 178.510 177.584 0.026 0.000 0.926 269 A CA 0.205 52.152 52.037 -0.150 0.000 1.068 269 A CB -0.255 18.603 19.000 -0.236 0.000 1.189 269 A HN 0.987 nan 8.150 nan 0.000 0.481 270 G N 0.793 109.584 108.800 -0.014 0.000 2.566 270 G HA2 -0.048 3.908 3.960 -0.007 0.000 0.280 270 G HA3 -0.048 3.908 3.960 -0.007 0.000 0.280 270 G C -0.046 174.999 174.900 0.241 0.000 1.225 270 G CA 1.140 46.262 45.100 0.037 0.000 0.966 270 G HN 2.397 nan 8.290 nan 0.000 0.560 271 H N -3.948 115.148 119.070 0.043 0.000 2.960 271 H HA 0.784 5.335 4.556 -0.008 0.000 0.323 271 H C 1.153 176.185 175.328 -0.494 0.000 1.326 271 H CA 0.357 56.395 56.048 -0.017 0.000 1.124 271 H CB 0.902 30.699 29.762 0.059 0.000 1.853 271 H HN 1.321 nan 8.280 nan 0.000 0.536 272 A N 0.386 122.991 122.820 -0.357 0.000 1.978 272 A HA -0.019 4.296 4.320 -0.007 0.000 0.220 272 A C 2.073 179.115 177.584 -0.903 0.000 1.170 272 A CA 1.772 53.414 52.037 -0.658 0.000 0.636 272 A CB -1.412 17.591 19.000 0.005 0.000 0.810 272 A HN 0.926 nan 8.150 nan 0.000 0.448 273 G N -3.399 104.655 108.800 -1.242 0.000 3.088 273 G HA2 0.159 4.115 3.960 -0.007 0.000 0.212 273 G HA3 0.159 4.115 3.960 -0.007 0.000 0.212 273 G C 0.828 175.214 174.900 -0.858 0.000 1.173 273 G CA 0.586 44.506 45.100 -1.966 0.000 0.779 273 G HN 0.549 nan 8.290 nan 0.000 0.540 274 W N 0.064 120.706 121.300 -1.097 0.000 3.905 274 W HA 0.343 4.999 4.660 -0.007 0.000 0.209 274 W C 1.600 177.924 176.519 -0.325 0.000 1.208 274 W CA 0.308 57.316 57.345 -0.563 0.000 2.556 274 W CB -0.496 28.596 29.460 -0.614 0.000 1.262 274 W HN -0.008 nan 8.180 nan 0.000 0.652 275 L N 1.257 122.275 121.223 -0.342 0.000 2.492 275 L HA 0.174 4.510 4.340 -0.007 0.000 0.223 275 L C 2.186 178.766 176.870 -0.484 0.000 1.132 275 L CA 1.062 55.668 54.840 -0.390 0.000 0.850 275 L CB -1.107 40.697 42.059 -0.425 0.000 0.966 275 L HN 0.242 nan 8.230 nan 0.000 0.454 276 G N -0.905 107.396 108.800 -0.831 0.000 2.712 276 G HA2 -0.133 3.823 3.960 -0.007 0.000 0.212 276 G HA3 -0.133 3.823 3.960 -0.007 0.000 0.212 276 G C 0.088 174.797 174.900 -0.318 0.000 1.142 276 G CA -0.510 44.158 45.100 -0.720 0.000 0.789 276 G HN 0.158 nan 8.290 nan 0.000 0.535 277 W N 0.521 121.686 121.300 -0.225 0.000 2.257 277 W HA 0.294 4.953 4.660 -0.003 0.000 0.337 277 W C -1.215 175.280 176.519 -0.041 0.000 1.321 277 W CA -1.745 55.551 57.345 -0.081 0.000 1.267 277 W CB 0.564 29.989 29.460 -0.058 0.000 1.187 277 W HN 0.003 nan 8.180 nan 0.000 0.565 278 P HA -0.295 nan 4.420 nan 0.000 0.217 278 P C 1.381 178.769 177.300 0.147 0.000 1.151 278 P CA 2.855 66.047 63.100 0.154 0.000 0.849 278 P CB 0.012 31.802 31.700 0.149 0.000 0.787 279 A N -0.992 121.930 122.820 0.169 0.000 2.067 279 A HA -0.159 4.157 4.320 -0.007 0.000 0.219 279 A C 1.894 179.537 177.584 0.098 0.000 1.158 279 A CA 1.604 53.709 52.037 0.113 0.000 0.661 279 A CB -0.891 18.160 19.000 0.084 0.000 0.801 279 A HN 0.162 nan 8.150 nan 0.000 0.452 280 N N -1.098 117.670 118.700 0.113 0.000 2.322 280 N HA 0.132 4.868 4.740 -0.007 0.000 0.181 280 N C 1.402 176.942 175.510 0.050 0.000 1.088 280 N CA 0.293 53.389 53.050 0.078 0.000 0.885 280 N CB -0.043 38.494 38.487 0.084 0.000 1.013 280 N HN 0.542 nan 8.380 nan 0.000 0.472 281 I N 0.967 121.568 120.570 0.052 0.000 2.315 281 I HA -0.245 3.921 4.170 -0.007 0.000 0.248 281 I C 2.372 178.583 176.117 0.157 0.000 1.117 281 I CA 1.210 62.532 61.300 0.036 0.000 1.404 281 I CB 0.214 38.243 38.000 0.048 0.000 1.071 281 I HN 0.124 nan 8.210 nan 0.000 0.419 282 Q N 0.703 120.591 119.800 0.147 0.000 2.049 282 Q HA -0.136 4.200 4.340 -0.007 0.000 0.198 282 Q C -0.698 175.397 176.000 0.157 0.000 0.971 282 Q CA 1.469 57.369 55.803 0.162 0.000 0.833 282 Q CB -0.631 28.180 28.738 0.121 0.000 0.896 282 Q HN 0.340 nan 8.270 nan 0.000 0.434 283 P HA -0.137 nan 4.420 nan 0.000 0.216 283 P C 0.722 178.099 177.300 0.129 0.000 1.150 283 P CA 2.000 65.159 63.100 0.099 0.000 0.837 283 P CB -0.198 31.543 31.700 0.068 0.000 0.786 284 A N 0.177 123.100 122.820 0.172 0.000 1.877 284 A HA -0.127 4.189 4.320 -0.007 0.000 0.216 284 A C 2.367 180.272 177.584 0.535 0.000 1.186 284 A CA 2.254 54.471 52.037 0.300 0.000 0.620 284 A CB -1.638 17.504 19.000 0.237 0.000 0.822 284 A HN 0.194 nan 8.150 nan 0.000 0.443 285 A N -0.191 122.974 122.820 0.575 0.000 1.908 285 A HA -0.201 4.115 4.320 -0.007 0.000 0.218 285 A C 1.926 179.681 177.584 0.285 0.000 1.181 285 A CA 1.688 54.005 52.037 0.466 0.000 0.627 285 A CB -0.582 18.630 19.000 0.352 0.000 0.818 285 A HN 0.648 nan 8.150 nan 0.000 0.445 286 E N -0.548 119.776 120.200 0.206 0.000 2.058 286 E HA -0.210 4.136 4.350 -0.007 0.000 0.194 286 E C 2.072 178.733 176.600 0.102 0.000 0.997 286 E CA 1.317 57.797 56.400 0.133 0.000 0.801 286 E CB -0.331 29.425 29.700 0.093 0.000 0.746 286 E HN 0.672 nan 8.360 nan 0.000 0.450 287 L N 0.088 121.345 121.223 0.057 0.000 1.994 287 L HA -0.182 4.154 4.340 -0.007 0.000 0.208 287 L C 2.270 179.084 176.870 -0.093 0.000 1.071 287 L CA 1.375 56.163 54.840 -0.087 0.000 0.745 287 L CB -0.175 41.733 42.059 -0.252 0.000 0.892 287 L HN 0.006 nan 8.230 nan 0.000 0.431 288 F N 0.048 120.097 119.950 0.166 0.000 2.234 288 F HA -0.094 4.429 4.527 -0.006 0.000 0.299 288 F C 2.552 178.487 175.800 0.225 0.000 1.087 288 F CA 1.070 59.192 58.000 0.203 0.000 1.340 288 F CB -0.882 38.269 39.000 0.251 0.000 1.031 288 F HN 0.165 nan 8.300 nan 0.000 0.500 289 A N -0.421 122.629 122.820 0.383 0.000 1.969 289 A HA -0.182 4.134 4.320 -0.007 0.000 0.218 289 A C 2.134 179.810 177.584 0.153 0.000 1.169 289 A CA 1.656 53.876 52.037 0.304 0.000 0.635 289 A CB -0.519 18.636 19.000 0.258 0.000 0.810 289 A HN 0.233 nan 8.150 nan 0.000 0.445 290 K N 0.208 120.668 120.400 0.100 0.000 2.057 290 K HA -0.025 4.290 4.320 -0.007 0.000 0.206 290 K C 1.638 178.246 176.600 0.014 0.000 1.050 290 K CA 1.308 57.619 56.287 0.040 0.000 0.935 290 K CB -0.354 32.159 32.500 0.020 0.000 0.715 290 K HN 0.336 nan 8.250 nan 0.000 0.439 291 I N 0.576 121.160 120.570 0.023 0.000 2.163 291 I HA -0.280 3.885 4.170 -0.007 0.000 0.243 291 I C 2.168 178.285 176.117 0.000 0.000 1.085 291 I CA 1.406 62.716 61.300 0.017 0.000 1.347 291 I CB -1.033 36.992 38.000 0.041 0.000 1.044 291 I HN 0.219 nan 8.210 nan 0.000 0.408 292 Y N 2.065 122.238 120.300 -0.211 0.000 2.128 292 Y HA -0.249 4.298 4.550 -0.006 0.000 0.284 292 Y C 2.598 178.345 175.900 -0.255 0.000 1.154 292 Y CA 1.860 59.717 58.100 -0.405 0.000 1.149 292 Y CB -0.441 37.457 38.460 -0.935 0.000 0.976 292 Y HN 0.240 nan 8.280 nan 0.000 0.505 293 E N -0.351 119.727 120.200 -0.203 0.000 2.058 293 E HA -0.233 4.113 4.350 -0.007 0.000 0.194 293 E C 1.742 178.240 176.600 -0.170 0.000 0.997 293 E CA 1.481 57.754 56.400 -0.212 0.000 0.801 293 E CB -0.165 29.485 29.700 -0.083 0.000 0.746 293 E HN 0.497 nan 8.360 nan 0.000 0.450 294 D N -0.159 120.180 120.400 -0.103 0.000 2.264 294 D HA -0.078 4.558 4.640 -0.007 0.000 0.208 294 D C 1.393 177.645 176.300 -0.080 0.000 0.966 294 D CA 0.841 54.799 54.000 -0.070 0.000 0.864 294 D CB -0.044 40.736 40.800 -0.033 0.000 0.933 294 D HN 0.144 nan 8.370 nan 0.000 0.499 295 A N -0.286 122.468 122.820 -0.110 0.000 2.238 295 A HA 0.408 4.724 4.320 -0.007 0.000 0.208 295 A C 1.693 179.181 177.584 -0.161 0.000 1.177 295 A CA 0.890 52.862 52.037 -0.107 0.000 0.804 295 A CB -0.227 18.721 19.000 -0.086 0.000 0.823 295 A HN 0.212 nan 8.150 nan 0.000 0.482 296 G N -0.090 108.585 108.800 -0.209 0.000 2.147 296 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.244 296 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.244 296 G C 0.237 174.939 174.900 -0.331 0.000 1.005 296 G CA 0.212 45.177 45.100 -0.224 0.000 0.713 296 G HN 0.697 nan 8.290 nan 0.000 0.515 297 K N -1.703 118.344 120.400 -0.587 0.000 3.419 297 K HA -0.167 4.148 4.320 -0.007 0.000 0.272 297 K C -2.179 174.175 176.600 -0.411 0.000 0.973 297 K CA 0.795 56.505 56.287 -0.961 0.000 0.749 297 K CB -1.224 30.753 32.500 -0.872 0.000 1.403 297 K HN 0.515 nan 8.250 nan 0.000 0.456 298 P HA -0.047 nan 4.420 nan 0.000 0.265 298 P C 0.700 177.976 177.300 -0.041 0.000 1.193 298 P CA -0.016 63.018 63.100 -0.110 0.000 0.765 298 P CB 0.723 32.376 31.700 -0.078 0.000 0.823 299 R N 3.611 124.078 120.500 -0.056 0.000 2.127 299 R HA -0.190 4.146 4.340 -0.007 0.000 0.238 299 R C 1.712 177.990 176.300 -0.038 0.000 1.134 299 R CA 1.851 57.923 56.100 -0.046 0.000 0.975 299 R CB -0.694 29.556 30.300 -0.084 0.000 0.865 299 R HN 0.530 nan 8.270 nan 0.000 0.447 300 A N 0.579 123.374 122.820 -0.040 0.000 2.067 300 A HA 0.044 4.360 4.320 -0.007 0.000 0.219 300 A C 0.822 178.387 177.584 -0.033 0.000 1.158 300 A CA 0.543 52.567 52.037 -0.022 0.000 0.661 300 A CB 0.044 19.024 19.000 -0.034 0.000 0.801 300 A HN 0.139 nan 8.150 nan 0.000 0.452 301 V N 1.776 121.682 119.914 -0.012 0.000 2.415 301 V HA 0.078 4.194 4.120 -0.007 0.000 0.267 301 V C 1.351 177.396 176.094 -0.083 0.000 1.042 301 V CA -0.153 62.126 62.300 -0.036 0.000 1.000 301 V CB 0.452 32.319 31.823 0.073 0.000 1.015 301 V HN 0.420 nan 8.190 nan 0.000 0.478 302 R N 3.034 123.352 120.500 -0.304 0.000 2.140 302 R HA 0.292 4.628 4.340 -0.007 0.000 0.213 302 R C 1.054 177.161 176.300 -0.322 0.000 1.059 302 R CA 0.946 56.842 56.100 -0.340 0.000 1.000 302 R CB 0.502 30.453 30.300 -0.582 0.000 0.910 302 R HN 0.911 nan 8.270 nan 0.000 0.455 303 G N -0.668 107.910 108.800 -0.371 0.000 2.553 303 G HA2 0.133 4.089 3.960 -0.007 0.000 0.106 303 G HA3 0.133 4.089 3.960 -0.007 0.000 0.106 303 G C -1.564 173.151 174.900 -0.308 0.000 1.126 303 G CA -0.762 44.080 45.100 -0.431 0.000 1.075 303 G HN 0.029 nan 8.290 nan 0.000 0.472 304 L N 0.409 121.352 121.223 -0.466 0.000 2.350 304 L HA 0.819 5.155 4.340 -0.007 0.000 0.260 304 L C 0.002 176.794 176.870 -0.131 0.000 1.015 304 L CA -1.019 53.593 54.840 -0.379 0.000 0.821 304 L CB 2.307 43.927 42.059 -0.731 0.000 1.370 304 L HN 0.962 nan 8.230 nan 0.000 0.416 305 A N 0.708 123.503 122.820 -0.042 0.000 2.330 305 A HA 0.826 5.142 4.320 -0.007 0.000 0.327 305 A C -0.296 177.326 177.584 0.064 0.000 1.155 305 A CA -0.396 51.627 52.037 -0.023 0.000 0.803 305 A CB 1.352 20.289 19.000 -0.105 0.000 1.208 305 A HN 0.701 nan 8.150 nan 0.000 0.477 306 T N -0.891 113.747 114.554 0.140 0.000 2.916 306 T HA 0.551 4.897 4.350 -0.007 0.000 0.292 306 T C 0.241 175.051 174.700 0.183 0.000 1.064 306 T CA -0.221 62.014 62.100 0.224 0.000 1.011 306 T CB 1.318 70.400 68.868 0.356 0.000 1.152 306 T HN 1.212 nan 8.240 nan 0.000 0.510 307 N N -0.515 118.322 118.700 0.228 0.000 2.800 307 N HA -0.158 4.578 4.740 -0.007 0.000 0.250 307 N C -0.314 175.221 175.510 0.042 0.000 1.078 307 N CA 0.825 53.967 53.050 0.154 0.000 0.804 307 N CB -1.705 36.887 38.487 0.175 0.000 1.135 307 N HN 0.700 nan 8.380 nan 0.000 0.565 308 V N 0.671 120.607 119.914 0.037 0.000 2.509 308 V HA 0.303 4.418 4.120 -0.007 0.000 0.297 308 V C 1.715 177.799 176.094 -0.017 0.000 1.014 308 V CA 0.974 63.273 62.300 -0.001 0.000 1.127 308 V CB 0.098 31.896 31.823 -0.041 0.000 0.925 308 V HN 0.675 nan 8.190 nan 0.000 0.480 309 A N 3.718 126.511 122.820 -0.045 0.000 3.153 309 A HA -0.203 4.113 4.320 -0.007 0.000 0.265 309 A C 0.721 178.081 177.584 -0.375 0.000 1.212 309 A CA 1.382 53.323 52.037 -0.161 0.000 1.018 309 A CB -2.017 16.913 19.000 -0.117 0.000 1.130 309 A HN 0.753 nan 8.150 nan 0.000 0.873 310 N N -2.463 116.011 118.700 -0.377 0.000 2.671 310 N HA 0.699 5.435 4.740 -0.007 0.000 0.303 310 N C 0.043 175.213 175.510 -0.567 0.000 1.277 310 N CA 0.019 52.740 53.050 -0.548 0.000 0.933 310 N CB 0.585 38.842 38.487 -0.384 0.000 1.190 310 N HN 0.230 nan 8.380 nan 0.000 0.600 311 Y N -0.803 119.517 120.300 0.033 0.000 2.641 311 Y HA 0.316 4.862 4.550 -0.008 0.000 0.248 311 Y C -0.131 175.839 175.900 0.118 0.000 1.170 311 Y CA -0.722 57.413 58.100 0.058 0.000 1.201 311 Y CB -0.012 38.471 38.460 0.038 0.000 1.232 311 Y HN 0.205 nan 8.280 nan 0.000 0.537 312 N N 1.689 120.555 118.700 0.275 0.000 2.453 312 N HA 0.264 5.000 4.740 -0.007 0.000 0.253 312 N C 0.254 175.918 175.510 0.257 0.000 1.252 312 N CA 0.123 53.373 53.050 0.334 0.000 0.917 312 N CB 0.703 39.438 38.487 0.413 0.000 1.117 312 N HN 0.268 nan 8.380 nan 0.000 0.442 313 A N 1.479 124.436 122.820 0.229 0.000 2.445 313 A HA 0.011 4.327 4.320 -0.007 0.000 0.242 313 A C 1.186 178.902 177.584 0.220 0.000 1.075 313 A CA -0.565 51.581 52.037 0.182 0.000 0.777 313 A CB -0.040 19.036 19.000 0.126 0.000 1.013 313 A HN 0.929 nan 8.150 nan 0.000 0.493 314 W N 2.086 123.409 121.300 0.039 0.000 2.381 314 W HA 0.040 4.695 4.660 -0.008 0.000 0.321 314 W C 0.176 176.722 176.519 0.045 0.000 1.196 314 W CA 1.514 58.877 57.345 0.029 0.000 1.304 314 W CB -0.033 29.362 29.460 -0.108 0.000 1.166 314 W HN 0.628 nan 8.180 nan 0.000 0.473 315 S N 0.948 116.450 115.700 -0.331 0.000 2.706 315 S HA 0.416 4.882 4.470 -0.007 0.000 0.270 315 S C -1.059 173.493 174.600 -0.081 0.000 1.163 315 S CA -0.571 57.387 58.200 -0.403 0.000 1.042 315 S CB 0.418 63.244 63.200 -0.623 0.000 1.079 315 S HN 0.223 nan 8.310 nan 0.000 0.474 316 V N 2.832 122.764 119.914 0.029 0.000 2.914 316 V HA 0.749 4.865 4.120 -0.007 0.000 0.314 316 V C 1.022 177.203 176.094 0.145 0.000 1.084 316 V CA -0.163 62.185 62.300 0.080 0.000 0.963 316 V CB 1.418 33.280 31.823 0.065 0.000 1.025 316 V HN 0.866 nan 8.190 nan 0.000 0.432 317 S N 0.939 116.674 115.700 0.058 0.000 2.461 317 S HA 0.084 4.550 4.470 -0.007 0.000 0.228 317 S C 0.828 175.407 174.600 -0.036 0.000 1.005 317 S CA 0.534 58.762 58.200 0.046 0.000 0.942 317 S CB -0.477 62.727 63.200 0.007 0.000 0.776 317 S HN 1.649 nan 8.310 nan 0.000 0.514 318 S N 1.328 116.942 115.700 -0.143 0.000 2.521 318 S HA 0.688 5.154 4.470 -0.007 0.000 0.295 318 S C -3.441 170.804 174.600 -0.591 0.000 1.098 318 S CA -1.823 56.178 58.200 -0.332 0.000 0.999 318 S CB 1.431 64.492 63.200 -0.232 0.000 1.034 318 S HN 0.008 nan 8.310 nan 0.000 0.483 319 P HA 0.331 nan 4.420 nan 0.000 0.267 319 P C -2.540 174.370 177.300 -0.651 0.000 1.209 319 P CA -0.877 61.569 63.100 -1.089 0.000 0.763 319 P CB -0.678 30.390 31.700 -1.053 0.000 0.816 320 P HA 0.014 nan 4.420 nan 0.000 0.267 320 P C -1.578 175.183 177.300 -0.898 0.000 1.200 320 P CA -1.036 61.590 63.100 -0.791 0.000 0.772 320 P CB -0.375 30.676 31.700 -1.081 0.000 0.855 321 P HA -0.174 nan 4.420 nan 0.000 0.218 321 P C 0.926 177.986 177.300 -0.400 0.000 1.149 321 P CA 1.713 64.547 63.100 -0.443 0.000 0.817 321 P CB -0.446 31.110 31.700 -0.239 0.000 0.785 322 Y N -0.514 119.652 120.300 -0.223 0.000 2.578 322 Y HA 0.117 4.664 4.550 -0.006 0.000 0.297 322 Y C 2.015 177.774 175.900 -0.235 0.000 1.176 322 Y CA 0.855 58.849 58.100 -0.177 0.000 1.315 322 Y CB -2.136 36.224 38.460 -0.166 0.000 1.031 322 Y HN -0.041 nan 8.280 nan 0.000 0.524 323 T N -3.152 111.040 114.554 -0.603 0.000 3.067 323 T HA 0.051 4.397 4.350 -0.007 0.000 0.257 323 T C 0.947 175.561 174.700 -0.143 0.000 1.105 323 T CA 0.285 61.989 62.100 -0.660 0.000 1.104 323 T CB -0.513 67.718 68.868 -1.062 0.000 0.925 323 T HN 0.252 nan 8.240 nan 0.000 0.498 324 S N 3.240 118.880 115.700 -0.099 0.000 2.562 324 S HA 0.310 4.776 4.470 -0.007 0.000 0.281 324 S C -1.688 173.052 174.600 0.234 0.000 1.333 324 S CA -1.061 57.143 58.200 0.007 0.000 1.052 324 S CB 0.584 63.758 63.200 -0.043 0.000 0.884 324 S HN 0.372 nan 8.310 nan 0.000 0.506 325 P HA 0.219 nan 4.420 nan 0.000 0.250 325 P C -0.692 176.680 177.300 0.120 0.000 1.808 325 P CA -0.493 62.702 63.100 0.159 0.000 1.117 325 P CB -0.364 31.439 31.700 0.172 0.000 1.602 326 N N 3.001 121.649 118.700 -0.088 0.000 2.452 326 N HA 0.024 4.760 4.740 -0.007 0.000 0.266 326 N C -1.068 174.345 175.510 -0.160 0.000 1.209 326 N CA -1.575 51.222 53.050 -0.421 0.000 0.929 326 N CB 0.914 38.708 38.487 -1.156 0.000 1.063 326 N HN 0.086 nan 8.380 nan 0.000 0.472 327 P HA -0.051 nan 4.420 nan 0.000 0.223 327 P C -0.510 176.700 177.300 -0.151 0.000 1.151 327 P CA 0.800 63.879 63.100 -0.034 0.000 0.787 327 P CB 0.308 32.015 31.700 0.013 0.000 0.788 328 N N 0.785 119.376 118.700 -0.182 0.000 3.034 328 N HA 0.046 4.782 4.740 -0.007 0.000 0.265 328 N C 0.500 175.900 175.510 -0.183 0.000 1.166 328 N CA -0.272 52.650 53.050 -0.213 0.000 1.081 328 N CB -0.332 38.093 38.487 -0.103 0.000 1.378 328 N HN 0.362 nan 8.380 nan 0.000 0.520 329 Y N -0.796 119.353 120.300 -0.251 0.000 2.462 329 Y HA 0.275 4.821 4.550 -0.007 0.000 0.261 329 Y C -0.268 175.591 175.900 -0.068 0.000 1.146 329 Y CA -0.911 57.069 58.100 -0.200 0.000 1.283 329 Y CB 0.126 38.352 38.460 -0.390 0.000 1.090 329 Y HN 0.061 nan 8.280 nan 0.000 0.526 330 D N -1.762 118.485 120.400 -0.254 0.000 2.610 330 D HA 0.172 4.808 4.640 -0.007 0.000 0.271 330 D C 0.541 176.855 176.300 0.024 0.000 1.174 330 D CA -0.727 53.252 54.000 -0.035 0.000 0.949 330 D CB 0.675 41.411 40.800 -0.107 0.000 1.430 330 D HN -0.116 nan 8.370 nan 0.000 0.467 331 E N 0.013 120.274 120.200 0.102 0.000 2.152 331 E HA -0.137 4.209 4.350 -0.007 0.000 0.192 331 E C 1.531 178.111 176.600 -0.033 0.000 0.983 331 E CA 0.831 57.353 56.400 0.205 0.000 0.818 331 E CB -0.071 29.869 29.700 0.398 0.000 0.758 331 E HN 0.601 nan 8.360 nan 0.000 0.467 332 K N 0.316 120.403 120.400 -0.523 0.000 2.032 332 K HA -0.204 4.111 4.320 -0.007 0.000 0.209 332 K C 2.017 178.365 176.600 -0.420 0.000 1.048 332 K CA 1.537 57.280 56.287 -0.906 0.000 0.927 332 K CB -0.129 31.495 32.500 -1.460 0.000 0.712 332 K HN 0.115 nan 8.250 nan 0.000 0.441 333 H N -1.336 117.502 119.070 -0.387 0.000 2.321 333 H HA -0.161 4.395 4.556 0.000 0.000 0.300 333 H C 1.806 177.073 175.328 -0.102 0.000 1.087 333 H CA 2.065 57.954 56.048 -0.266 0.000 1.319 333 H CB -0.413 29.120 29.762 -0.380 0.000 1.379 333 H HN 0.284 nan 8.280 nan 0.000 0.501 334 Y N 1.079 121.327 120.300 -0.086 0.000 2.097 334 Y HA -0.234 4.311 4.550 -0.008 0.000 0.282 334 Y C 2.212 178.055 175.900 -0.095 0.000 1.152 334 Y CA 1.534 59.573 58.100 -0.101 0.000 1.136 334 Y CB -0.880 37.515 38.460 -0.107 0.000 0.975 334 Y HN 0.167 nan 8.280 nan 0.000 0.498 335 I N 0.257 120.629 120.570 -0.330 0.000 2.226 335 I HA -0.287 3.879 4.170 -0.007 0.000 0.245 335 I C 2.307 178.271 176.117 -0.255 0.000 1.100 335 I CA 1.760 62.687 61.300 -0.621 0.000 1.374 335 I CB -0.416 37.122 38.000 -0.770 0.000 1.057 335 I HN 0.286 nan 8.210 nan 0.000 0.413 336 E N 0.691 120.840 120.200 -0.085 0.000 2.150 336 E HA -0.176 4.170 4.350 -0.007 0.000 0.193 336 E C 2.257 178.899 176.600 0.070 0.000 0.985 336 E CA 1.147 57.592 56.400 0.076 0.000 0.814 336 E CB -0.103 29.618 29.700 0.035 0.000 0.752 336 E HN 0.524 nan 8.360 nan 0.000 0.466 337 A N 0.594 123.449 122.820 0.058 0.000 1.970 337 A HA -0.091 4.225 4.320 -0.007 0.000 0.216 337 A C 1.811 179.496 177.584 0.167 0.000 1.170 337 A CA 0.504 52.605 52.037 0.107 0.000 0.645 337 A CB -0.279 18.793 19.000 0.120 0.000 0.816 337 A HN 0.222 nan 8.150 nan 0.000 0.447 338 F N 0.954 120.851 119.950 -0.089 0.000 2.149 338 F HA 0.024 4.545 4.527 -0.010 0.000 0.294 338 F C 2.218 177.957 175.800 -0.102 0.000 1.095 338 F CA 1.260 59.200 58.000 -0.100 0.000 1.276 338 F CB -0.558 38.253 39.000 -0.316 0.000 1.023 338 F HN 0.251 nan 8.300 nan 0.000 0.480 339 R N 1.173 121.583 120.500 -0.151 0.000 2.096 339 R HA -0.126 4.209 4.340 -0.007 0.000 0.240 339 R C -0.978 175.168 176.300 -0.256 0.000 1.139 339 R CA 2.029 57.926 56.100 -0.338 0.000 0.952 339 R CB -2.033 27.893 30.300 -0.623 0.000 0.854 339 R HN 0.172 nan 8.270 nan 0.000 0.436 340 P HA -0.105 nan 4.420 nan 0.000 0.217 340 P C 1.122 178.410 177.300 -0.020 0.000 1.150 340 P CA 1.325 64.396 63.100 -0.048 0.000 0.832 340 P CB -0.102 31.612 31.700 0.023 0.000 0.787 341 L N -1.709 119.525 121.223 0.018 0.000 2.056 341 L HA -0.124 4.212 4.340 -0.007 0.000 0.207 341 L C 2.542 179.422 176.870 0.016 0.000 1.078 341 L CA 1.148 56.025 54.840 0.061 0.000 0.749 341 L CB -1.033 41.123 42.059 0.161 0.000 0.901 341 L HN -0.082 nan 8.230 nan 0.000 0.433 342 L N -0.263 120.898 121.223 -0.103 0.000 2.046 342 L HA -0.218 4.118 4.340 -0.007 0.000 0.208 342 L C 2.652 179.476 176.870 -0.075 0.000 1.077 342 L CA 1.413 56.156 54.840 -0.160 0.000 0.747 342 L CB -0.426 41.327 42.059 -0.510 0.000 0.896 342 L HN 0.293 nan 8.230 nan 0.000 0.432 343 E N 0.304 120.434 120.200 -0.116 0.000 2.072 343 E HA -0.230 4.116 4.350 -0.007 0.000 0.191 343 E C 2.201 178.806 176.600 0.009 0.000 0.985 343 E CA 1.110 57.474 56.400 -0.060 0.000 0.801 343 E CB -0.045 29.598 29.700 -0.095 0.000 0.750 343 E HN 0.430 nan 8.360 nan 0.000 0.452 344 A N 0.810 123.638 122.820 0.013 0.000 2.070 344 A HA -0.124 4.192 4.320 -0.007 0.000 0.220 344 A C 1.891 179.507 177.584 0.053 0.000 1.159 344 A CA 1.178 53.236 52.037 0.035 0.000 0.656 344 A CB -0.308 18.714 19.000 0.038 0.000 0.800 344 A HN 0.163 nan 8.150 nan 0.000 0.453 345 R N -1.619 118.921 120.500 0.067 0.000 2.388 345 R HA 0.295 4.631 4.340 -0.007 0.000 0.247 345 R C 1.056 177.431 176.300 0.125 0.000 0.931 345 R CA 0.498 56.653 56.100 0.091 0.000 1.082 345 R CB 0.124 30.487 30.300 0.105 0.000 1.135 345 R HN 0.613 nan 8.270 nan 0.000 0.525 346 G N 0.751 109.627 108.800 0.127 0.000 2.176 346 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.232 346 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.232 346 G C -0.345 174.735 174.900 0.301 0.000 0.986 346 G CA -0.404 44.797 45.100 0.168 0.000 0.643 346 G HN 0.306 nan 8.290 nan 0.000 0.522 347 F N 3.101 123.065 119.950 0.023 0.000 2.564 347 F HA 0.555 5.080 4.527 -0.004 0.000 0.368 347 F C -2.392 173.261 175.800 -0.246 0.000 1.127 347 F CA -3.609 54.300 58.000 -0.151 0.000 1.170 347 F CB 1.809 40.667 39.000 -0.237 0.000 1.397 347 F HN -0.053 nan 8.300 nan 0.000 0.493 348 P HA 0.185 nan 4.420 nan 0.000 0.225 348 P C -0.267 176.817 177.300 -0.361 0.000 1.813 348 P CA 0.093 63.078 63.100 -0.191 0.000 1.013 348 P CB -0.028 31.640 31.700 -0.053 0.000 1.961 349 A N 3.237 125.592 122.820 -0.776 0.000 2.488 349 A HA 0.161 4.477 4.320 -0.007 0.000 0.249 349 A C 0.700 177.904 177.584 -0.635 0.000 1.083 349 A CA -0.054 51.363 52.037 -1.033 0.000 0.768 349 A CB 0.103 18.027 19.000 -1.793 0.000 1.017 349 A HN 0.330 nan 8.150 nan 0.000 0.496 350 Q N 0.486 120.044 119.800 -0.403 0.000 2.260 350 Q HA 0.561 4.897 4.340 -0.007 0.000 0.238 350 Q C -1.295 174.543 176.000 -0.270 0.000 0.948 350 Q CA 0.184 55.913 55.803 -0.124 0.000 0.895 350 Q CB 1.220 29.994 28.738 0.061 0.000 1.218 350 Q HN 0.617 nan 8.270 nan 0.000 0.470 351 F N 0.716 120.661 119.950 -0.009 0.000 2.546 351 F HA 0.526 5.051 4.527 -0.005 0.000 0.320 351 F C 0.346 176.014 175.800 -0.220 0.000 1.076 351 F CA -1.046 56.907 58.000 -0.078 0.000 0.928 351 F CB 1.341 40.267 39.000 -0.123 0.000 1.189 351 F HN 0.331 nan 8.300 nan 0.000 0.465 352 I N 0.034 120.497 120.570 -0.178 0.000 2.603 352 I HA 0.860 5.025 4.170 -0.007 0.000 0.300 352 I C -1.540 174.507 176.117 -0.117 0.000 1.017 352 I CA -1.096 60.000 61.300 -0.340 0.000 1.098 352 I CB 2.001 39.639 38.000 -0.602 0.000 1.279 352 I HN 0.222 nan 8.210 nan 0.000 0.437 353 V N 3.608 123.479 119.914 -0.072 0.000 2.483 353 V HA 0.270 4.386 4.120 -0.007 0.000 0.297 353 V C -0.453 175.731 176.094 0.150 0.000 1.027 353 V CA -0.396 61.971 62.300 0.110 0.000 0.855 353 V CB 1.460 33.431 31.823 0.248 0.000 0.995 353 V HN 0.764 nan 8.190 nan 0.000 0.424 354 D N 3.714 124.181 120.400 0.111 0.000 2.425 354 D HA 0.162 4.798 4.640 -0.007 0.000 0.247 354 D C 0.417 176.804 176.300 0.145 0.000 1.147 354 D CA 0.396 54.466 54.000 0.117 0.000 0.879 354 D CB 1.240 42.067 40.800 0.046 0.000 1.179 354 D HN 0.506 nan 8.370 nan 0.000 0.456 355 Q N 2.252 122.155 119.800 0.171 0.000 2.093 355 Q HA 0.172 4.508 4.340 -0.007 0.000 0.217 355 Q C 1.469 177.414 176.000 -0.091 0.000 0.785 355 Q CA -0.120 55.749 55.803 0.110 0.000 1.038 355 Q CB 1.246 30.072 28.738 0.145 0.000 1.190 355 Q HN 0.642 nan 8.270 nan 0.000 0.468 356 G N 1.126 109.727 108.800 -0.331 0.000 2.470 356 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.220 356 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.220 356 G C 1.161 175.714 174.900 -0.578 0.000 1.121 356 G CA 0.299 44.774 45.100 -1.041 0.000 0.766 356 G HN 0.139 nan 8.290 nan 0.000 0.553 357 R N -0.247 120.109 120.500 -0.240 0.000 2.668 357 R HA 0.278 4.614 4.340 -0.007 0.000 0.435 357 R C 0.393 176.732 176.300 0.065 0.000 1.059 357 R CA -0.072 55.981 56.100 -0.078 0.000 1.073 357 R CB 0.811 31.142 30.300 0.051 0.000 1.401 357 R HN 0.119 nan 8.270 nan 0.000 0.590 358 S N -0.359 115.358 115.700 0.028 0.000 2.578 358 S HA 0.079 4.545 4.470 -0.007 0.000 0.231 358 S C 1.565 176.210 174.600 0.075 0.000 0.994 358 S CA -0.003 58.252 58.200 0.091 0.000 0.956 358 S CB 1.187 64.448 63.200 0.101 0.000 0.870 358 S HN 0.573 nan 8.310 nan 0.000 0.494 359 G N 1.828 110.661 108.800 0.056 0.000 2.443 359 G HA2 -0.101 3.855 3.960 -0.007 0.000 0.219 359 G HA3 -0.101 3.855 3.960 -0.007 0.000 0.219 359 G C 0.545 175.469 174.900 0.039 0.000 1.131 359 G CA 0.419 45.557 45.100 0.063 0.000 0.775 359 G HN 0.382 nan 8.290 nan 0.000 0.547 360 K N 0.796 121.208 120.400 0.021 0.000 2.234 360 K HA 0.356 4.672 4.320 -0.007 0.000 0.277 360 K C -0.838 175.776 176.600 0.024 0.000 1.038 360 K CA -0.432 55.858 56.287 0.004 0.000 0.888 360 K CB 0.585 33.066 32.500 -0.032 0.000 1.091 360 K HN -0.046 nan 8.250 nan 0.000 0.467 361 Q N 4.037 123.850 119.800 0.022 0.000 2.305 361 Q HA 0.382 4.718 4.340 -0.007 0.000 0.271 361 Q C -2.238 173.760 176.000 -0.003 0.000 1.046 361 Q CA -1.895 53.926 55.803 0.031 0.000 0.798 361 Q CB 1.640 30.401 28.738 0.037 0.000 1.286 361 Q HN 0.711 nan 8.270 nan 0.000 0.435 362 P HA 0.113 nan 4.420 nan 0.000 0.273 362 P C 0.031 177.384 177.300 0.087 0.000 1.250 362 P CA -0.154 62.975 63.100 0.049 0.000 0.793 362 P CB 0.451 32.141 31.700 -0.016 0.000 1.011 363 T N -3.441 111.207 114.554 0.157 0.000 2.771 363 T HA 0.375 4.721 4.350 -0.007 0.000 0.290 363 T C 1.307 175.983 174.700 -0.040 0.000 1.005 363 T CA -0.015 62.080 62.100 -0.009 0.000 0.944 363 T CB 0.053 68.841 68.868 -0.134 0.000 1.147 363 T HN 0.449 nan 8.240 nan 0.000 0.534 364 G N -0.614 108.102 108.800 -0.140 0.000 3.233 364 G HA2 0.170 4.125 3.960 -0.007 0.000 0.227 364 G HA3 0.170 4.125 3.960 -0.007 0.000 0.227 364 G C 0.344 175.143 174.900 -0.168 0.000 1.175 364 G CA -0.400 44.626 45.100 -0.123 0.000 0.781 364 G HN 0.720 nan 8.290 nan 0.000 0.542 365 Q N 0.403 120.016 119.800 -0.311 0.000 2.300 365 Q HA 0.155 4.490 4.340 -0.007 0.000 0.280 365 Q C 0.904 176.743 176.000 -0.269 0.000 1.033 365 Q CA -0.022 55.563 55.803 -0.364 0.000 0.903 365 Q CB 0.995 29.332 28.738 -0.668 0.000 1.195 365 Q HN -0.002 nan 8.270 nan 0.000 0.386 366 K N 1.435 121.771 120.400 -0.107 0.000 2.243 366 K HA 0.059 4.374 4.320 -0.007 0.000 0.201 366 K C -0.010 176.507 176.600 -0.138 0.000 1.051 366 K CA 0.918 57.175 56.287 -0.050 0.000 0.970 366 K CB 0.552 33.083 32.500 0.052 0.000 0.755 366 K HN 0.545 nan 8.250 nan 0.000 0.465 367 E N -1.381 118.563 120.200 -0.427 0.000 2.356 367 E HA 0.035 4.381 4.350 -0.007 0.000 0.275 367 E C 0.008 176.480 176.600 -0.213 0.000 0.904 367 E CA -0.569 55.606 56.400 -0.373 0.000 0.757 367 E CB 0.890 30.197 29.700 -0.656 0.000 1.232 367 E HN -0.089 nan 8.360 nan 0.000 0.442 368 W N 2.577 123.843 121.300 -0.057 0.000 2.374 368 W HA 0.001 4.655 4.660 -0.010 0.000 0.288 368 W C 1.476 178.068 176.519 0.121 0.000 1.218 368 W CA 1.996 59.390 57.345 0.081 0.000 1.245 368 W CB -0.256 29.400 29.460 0.327 0.000 1.126 368 W HN 0.702 nan 8.180 nan 0.000 0.545 369 G N -1.651 107.340 108.800 0.319 0.000 2.848 369 G HA2 -0.115 3.841 3.960 -0.007 0.000 0.208 369 G HA3 -0.115 3.841 3.960 -0.007 0.000 0.208 369 G C 0.041 175.170 174.900 0.381 0.000 1.152 369 G CA -0.257 45.023 45.100 0.299 0.000 0.789 369 G HN 0.326 nan 8.290 nan 0.000 0.531 370 H N 0.692 119.840 119.070 0.130 0.000 3.008 370 H HA 0.081 4.633 4.556 -0.006 0.000 0.268 370 H C 0.733 176.057 175.328 -0.005 0.000 1.323 370 H CA -0.884 55.144 56.048 -0.032 0.000 1.401 370 H CB 0.289 30.011 29.762 -0.066 0.000 1.556 370 H HN 0.624 nan 8.280 nan 0.000 0.502 371 W N 1.684 123.064 121.300 0.134 0.000 3.114 371 W HA 0.138 4.794 4.660 -0.008 0.000 0.279 371 W C -0.086 176.524 176.519 0.152 0.000 1.277 371 W CA -0.467 56.972 57.345 0.157 0.000 1.630 371 W CB -0.561 28.871 29.460 -0.046 0.000 1.087 371 W HN 0.333 nan 8.180 nan 0.000 0.637 372 c N 5.481 123.839 118.600 -0.404 0.000 2.373 372 c HA 0.225 4.791 4.570 -0.007 0.000 0.354 372 c C 0.903 174.926 174.090 -0.112 0.000 1.249 372 c CA -0.372 55.764 56.329 -0.322 0.000 1.784 372 c CB -1.598 40.407 42.510 -0.843 0.000 2.408 372 c HN 0.379 nan 8.230 nan 0.000 0.542 373 N N 3.370 122.050 118.700 -0.034 0.000 2.714 373 N HA -0.204 4.532 4.740 -0.007 0.000 0.252 373 N C -0.037 175.503 175.510 0.051 0.000 1.014 373 N CA 1.237 54.172 53.050 -0.192 0.000 0.735 373 N CB -1.196 37.268 38.487 -0.039 0.000 0.924 373 N HN 0.993 nan 8.380 nan 0.000 0.540 374 A N 0.471 123.288 122.820 -0.006 0.000 2.488 374 A HA 0.393 4.709 4.320 -0.007 0.000 0.249 374 A C 1.279 178.798 177.584 -0.109 0.000 1.083 374 A CA -0.524 51.385 52.037 -0.213 0.000 0.768 374 A CB 0.155 18.715 19.000 -0.732 0.000 1.017 374 A HN 0.491 nan 8.150 nan 0.000 0.496 375 I N 0.021 120.520 120.570 -0.119 0.000 3.004 375 I HA 0.556 4.722 4.170 -0.007 0.000 0.287 375 I C 1.043 177.031 176.117 -0.214 0.000 1.144 375 I CA 0.311 61.520 61.300 -0.153 0.000 1.353 375 I CB 0.318 38.254 38.000 -0.106 0.000 1.417 375 I HN 1.236 nan 8.210 nan 0.000 0.602 376 G N 2.408 111.078 108.800 -0.216 0.000 2.246 376 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.273 376 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.273 376 G C 0.092 174.876 174.900 -0.193 0.000 1.055 376 G CA 0.432 45.422 45.100 -0.183 0.000 0.851 376 G HN 1.343 nan 8.290 nan 0.000 0.500 377 T N -2.461 111.941 114.554 -0.254 0.000 2.924 377 T HA 0.862 5.208 4.350 -0.007 0.000 0.291 377 T C 0.237 174.791 174.700 -0.244 0.000 1.045 377 T CA 0.001 61.980 62.100 -0.201 0.000 1.015 377 T CB 2.851 71.627 68.868 -0.153 0.000 1.103 377 T HN 1.563 nan 8.240 nan 0.000 0.496 378 G N 0.551 109.252 108.800 -0.165 0.000 2.563 378 G HA2 0.592 4.548 3.960 -0.007 0.000 0.302 378 G HA3 0.592 4.548 3.960 -0.007 0.000 0.302 378 G C -1.039 173.773 174.900 -0.147 0.000 1.301 378 G CA -0.949 44.043 45.100 -0.180 0.000 0.965 378 G HN 0.585 nan 8.290 nan 0.000 0.480 379 F N 0.832 120.756 119.950 -0.044 0.000 2.629 379 F HA 0.356 4.879 4.527 -0.008 0.000 0.377 379 F C 1.392 177.222 175.800 0.051 0.000 1.101 379 F CA 1.260 59.227 58.000 -0.054 0.000 1.301 379 F CB 0.792 39.953 39.000 0.269 0.000 1.062 379 F HN 0.542 nan 8.300 nan 0.000 0.583 380 G N 2.585 111.515 108.800 0.217 0.000 2.990 380 G HA2 0.448 4.404 3.960 -0.007 0.000 0.208 380 G HA3 0.448 4.404 3.960 -0.007 0.000 0.208 380 G C -0.428 174.713 174.900 0.402 0.000 1.334 380 G CA -1.117 44.123 45.100 0.233 0.000 1.024 380 G HN 0.451 nan 8.290 nan 0.000 0.574 381 M N 1.333 121.081 119.600 0.246 0.000 2.240 381 M HA 0.055 4.531 4.480 -0.007 0.000 0.346 381 M C 0.370 176.874 176.300 0.340 0.000 1.236 381 M CA 0.151 55.553 55.300 0.170 0.000 0.986 381 M CB 0.300 32.860 32.600 -0.066 0.000 1.786 381 M HN 0.264 nan 8.290 nan 0.000 0.457 382 R N 3.507 124.084 120.500 0.128 0.000 2.594 382 R HA 0.278 4.614 4.340 -0.007 0.000 0.272 382 R C -2.418 173.842 176.300 -0.067 0.000 1.074 382 R CA -2.065 53.993 56.100 -0.070 0.000 1.105 382 R CB -0.674 29.544 30.300 -0.136 0.000 1.008 382 R HN 0.339 nan 8.270 nan 0.000 0.472 383 P HA -0.009 nan 4.420 nan 0.000 0.264 383 P C -0.236 177.050 177.300 -0.023 0.000 1.183 383 P CA 0.697 63.759 63.100 -0.064 0.000 0.763 383 P CB 0.620 32.254 31.700 -0.110 0.000 0.807 384 T N 1.103 115.653 114.554 -0.007 0.000 2.957 384 T HA 0.510 4.856 4.350 -0.007 0.000 0.336 384 T C 0.510 175.136 174.700 -0.123 0.000 1.462 384 T CA -0.061 62.027 62.100 -0.020 0.000 1.073 384 T CB 0.745 69.628 68.868 0.025 0.000 1.319 384 T HN 0.132 nan 8.240 nan 0.000 0.485 385 A N 2.833 125.608 122.820 -0.075 0.000 2.123 385 A HA 0.218 4.534 4.320 -0.007 0.000 0.214 385 A C 0.962 178.478 177.584 -0.114 0.000 1.152 385 A CA 0.408 52.380 52.037 -0.109 0.000 0.728 385 A CB -0.197 18.822 19.000 0.031 0.000 0.814 385 A HN 0.711 nan 8.150 nan 0.000 0.464 386 N N 1.180 119.842 118.700 -0.064 0.000 3.298 386 N HA 0.059 4.795 4.740 -0.007 0.000 0.292 386 N C 1.077 176.567 175.510 -0.032 0.000 1.271 386 N CA 0.811 53.838 53.050 -0.038 0.000 1.184 386 N CB 0.552 39.038 38.487 -0.003 0.000 1.452 386 N HN 0.557 nan 8.380 nan 0.000 0.534 387 T N -3.078 111.390 114.554 -0.144 0.000 2.985 387 T HA 0.036 4.382 4.350 -0.007 0.000 0.266 387 T C 1.539 176.243 174.700 0.008 0.000 1.076 387 T CA 0.924 62.901 62.100 -0.206 0.000 1.135 387 T CB -0.010 68.405 68.868 -0.755 0.000 0.890 387 T HN 0.408 nan 8.240 nan 0.000 0.480 388 G N 0.868 109.667 108.800 -0.002 0.000 2.184 388 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.264 388 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.264 388 G C 0.006 174.938 174.900 0.053 0.000 0.975 388 G CA 0.445 45.572 45.100 0.044 0.000 0.642 388 G HN 0.899 nan 8.290 nan 0.000 0.536 389 H N 0.759 119.797 119.070 -0.053 0.000 2.489 389 H HA 0.370 4.923 4.556 -0.004 0.000 0.343 389 H C 1.678 176.949 175.328 -0.095 0.000 1.086 389 H CA 0.199 56.231 56.048 -0.028 0.000 1.198 389 H CB 1.267 31.078 29.762 0.082 0.000 1.490 389 H HN 0.428 nan 8.280 nan 0.000 0.504 390 Q N 3.201 122.780 119.800 -0.368 0.000 2.181 390 Q HA -0.167 4.169 4.340 -0.007 0.000 0.205 390 Q C 0.031 176.084 176.000 0.089 0.000 0.980 390 Q CA 1.622 57.294 55.803 -0.218 0.000 0.862 390 Q CB -0.064 28.414 28.738 -0.434 0.000 0.905 390 Q HN 0.532 nan 8.270 nan 0.000 0.429 391 Y N 0.416 120.930 120.300 0.357 0.000 2.457 391 Y HA 0.329 4.877 4.550 -0.004 0.000 0.263 391 Y C 0.157 176.176 175.900 0.197 0.000 1.164 391 Y CA -0.937 57.325 58.100 0.270 0.000 1.274 391 Y CB 0.886 39.512 38.460 0.276 0.000 1.097 391 Y HN -0.123 nan 8.280 nan 0.000 0.523 392 V N 0.934 120.965 119.914 0.195 0.000 2.326 392 V HA 0.193 4.308 4.120 -0.007 0.000 0.281 392 V C 0.242 176.212 176.094 -0.207 0.000 1.015 392 V CA -0.836 61.398 62.300 -0.109 0.000 0.823 392 V CB 1.539 33.063 31.823 -0.497 0.000 1.009 392 V HN 0.038 nan 8.190 nan 0.000 0.436 393 D N 3.319 123.630 120.400 -0.147 0.000 2.144 393 D HA 0.123 4.759 4.640 -0.007 0.000 0.200 393 D C 0.795 176.823 176.300 -0.452 0.000 0.978 393 D CA 1.719 55.631 54.000 -0.146 0.000 0.833 393 D CB 0.425 41.278 40.800 0.089 0.000 0.961 393 D HN 0.734 nan 8.370 nan 0.000 0.470 394 A N -0.788 121.594 122.820 -0.731 0.000 2.594 394 A HA 0.499 4.815 4.320 -0.007 0.000 0.296 394 A C -1.515 175.577 177.584 -0.821 0.000 1.061 394 A CA -0.727 50.758 52.037 -0.920 0.000 0.689 394 A CB 0.616 18.622 19.000 -1.656 0.000 1.280 394 A HN -0.092 nan 8.150 nan 0.000 0.406 395 F N 1.202 120.929 119.950 -0.373 0.000 2.410 395 F HA 0.539 5.060 4.527 -0.010 0.000 0.348 395 F C 0.775 176.504 175.800 -0.120 0.000 1.106 395 F CA -0.198 57.665 58.000 -0.229 0.000 1.163 395 F CB 1.624 40.514 39.000 -0.183 0.000 1.129 395 F HN 0.565 nan 8.300 nan 0.000 0.516 396 V N -0.807 119.233 119.914 0.210 0.000 3.141 396 V HA 0.587 4.702 4.120 -0.007 0.000 0.312 396 V C -1.783 174.641 176.094 0.550 0.000 1.157 396 V CA -1.159 61.322 62.300 0.302 0.000 1.041 396 V CB 2.209 34.215 31.823 0.305 0.000 1.071 396 V HN 0.600 nan 8.190 nan 0.000 0.441 397 W N 1.427 122.869 121.300 0.236 0.000 2.322 397 W HA 0.752 5.407 4.660 -0.008 0.000 0.321 397 W C 0.460 177.162 176.519 0.305 0.000 0.991 397 W CA -1.168 56.313 57.345 0.226 0.000 1.448 397 W CB 0.837 30.413 29.460 0.193 0.000 1.239 397 W HN 0.475 nan 8.180 nan 0.000 0.399 398 V N 1.763 121.880 119.914 0.339 0.000 2.326 398 V HA -0.049 4.067 4.120 -0.007 0.000 0.237 398 V C 0.978 177.389 176.094 0.529 0.000 1.044 398 V CA 0.766 63.185 62.300 0.199 0.000 1.035 398 V CB -0.626 31.071 31.823 -0.210 0.000 0.675 398 V HN 0.088 nan 8.190 nan 0.000 0.470 399 K N 2.922 123.556 120.400 0.390 0.000 2.378 399 K HA 0.173 4.489 4.320 -0.007 0.000 0.288 399 K C -2.770 173.932 176.600 0.171 0.000 1.057 399 K CA -2.065 54.369 56.287 0.245 0.000 0.971 399 K CB 0.477 32.988 32.500 0.018 0.000 0.975 399 K HN 0.185 nan 8.250 nan 0.000 0.475 400 P HA 0.157 nan 4.420 nan 0.000 0.282 400 P C -0.408 177.072 177.300 0.300 0.000 1.274 400 P CA -0.402 62.833 63.100 0.226 0.000 0.770 400 P CB 1.254 33.114 31.700 0.267 0.000 0.867 401 G N 2.310 111.339 108.800 0.382 0.000 2.343 401 G HA2 0.370 4.325 3.960 -0.007 0.000 0.254 401 G HA3 0.370 4.325 3.960 -0.007 0.000 0.254 401 G C 0.992 176.199 174.900 0.512 0.000 1.277 401 G CA 0.333 45.655 45.100 0.370 0.000 0.909 401 G HN 0.797 nan 8.290 nan 0.000 0.502 402 G N 1.815 110.696 108.800 0.136 0.000 2.278 402 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.210 402 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.210 402 G C 0.240 174.787 174.900 -0.589 0.000 1.000 402 G CA 0.021 44.860 45.100 -0.436 0.000 0.635 402 G HN 0.728 nan 8.290 nan 0.000 0.495 403 E N 0.774 120.923 120.200 -0.085 0.000 2.223 403 E HA 0.427 4.772 4.350 -0.007 0.000 0.282 403 E C 0.472 177.051 176.600 -0.034 0.000 1.046 403 E CA -0.367 56.063 56.400 0.051 0.000 0.857 403 E CB 1.465 31.277 29.700 0.187 0.000 1.055 403 E HN 0.312 nan 8.360 nan 0.000 0.409 404 C N 3.811 123.114 119.300 0.004 0.000 2.657 404 C HA -0.013 4.442 4.460 -0.007 0.000 0.420 404 C C 1.268 176.240 174.990 -0.030 0.000 1.323 404 C CA -0.178 58.843 59.018 0.006 0.000 1.894 404 C CB -0.840 26.884 27.740 -0.027 0.000 2.681 404 C HN 0.818 nan 8.230 nan 0.000 0.613 405 N N 1.623 120.308 118.700 -0.026 0.000 2.463 405 N HA 0.296 5.032 4.740 -0.007 0.000 0.181 405 N C 0.350 175.931 175.510 0.119 0.000 1.078 405 N CA 0.618 53.701 53.050 0.056 0.000 0.902 405 N CB 0.190 38.775 38.487 0.163 0.000 0.970 405 N HN 0.978 nan 8.380 nan 0.000 0.451 406 G N -0.647 108.175 108.800 0.037 0.000 2.368 406 G HA2 0.025 3.981 3.960 -0.007 0.000 0.303 406 G HA3 0.025 3.981 3.960 -0.007 0.000 0.303 406 G C -1.126 173.758 174.900 -0.027 0.000 1.590 406 G CA -0.911 44.206 45.100 0.029 0.000 0.938 406 G HN -0.142 nan 8.290 nan 0.000 0.675 407 T N -0.623 113.933 114.554 0.004 0.000 2.918 407 T HA 0.456 4.802 4.350 -0.007 0.000 0.302 407 T C 1.819 176.579 174.700 0.099 0.000 1.045 407 T CA 0.834 62.935 62.100 0.002 0.000 1.114 407 T CB 0.648 69.533 68.868 0.029 0.000 0.965 407 T HN 1.644 nan 8.240 nan 0.000 0.540 408 S N 2.158 117.881 115.700 0.038 0.000 2.575 408 S HA 0.081 4.547 4.470 -0.007 0.000 0.215 408 S C 0.506 175.124 174.600 0.029 0.000 0.966 408 S CA -0.341 57.922 58.200 0.104 0.000 0.911 408 S CB 0.008 63.217 63.200 0.015 0.000 0.780 408 S HN 0.754 nan 8.310 nan 0.000 0.514 409 D N 3.455 123.839 120.400 -0.026 0.000 2.342 409 D HA 0.100 4.736 4.640 -0.007 0.000 0.260 409 D C 1.452 177.510 176.300 -0.404 0.000 1.278 409 D CA 0.427 54.337 54.000 -0.149 0.000 0.910 409 D CB 1.224 41.975 40.800 -0.080 0.000 1.079 409 D HN 0.351 nan 8.370 nan 0.000 0.496 410 T N -0.314 113.832 114.554 -0.680 0.000 3.051 410 T HA -0.178 4.168 4.350 -0.007 0.000 0.269 410 T C 1.578 175.942 174.700 -0.560 0.000 1.127 410 T CA 1.467 62.858 62.100 -1.182 0.000 1.107 410 T CB -0.352 68.077 68.868 -0.732 0.000 0.898 410 T HN 0.398 nan 8.240 nan 0.000 0.517 411 T N -0.959 113.422 114.554 -0.288 0.000 3.081 411 T HA 0.566 4.912 4.350 -0.007 0.000 0.250 411 T C 0.887 175.553 174.700 -0.056 0.000 1.100 411 T CA 0.024 62.045 62.100 -0.131 0.000 1.038 411 T CB -0.338 68.474 68.868 -0.093 0.000 0.962 411 T HN 0.578 nan 8.240 nan 0.000 0.516 412 A N 0.863 123.659 122.820 -0.039 0.000 2.445 412 A HA 0.749 5.065 4.320 -0.007 0.000 0.242 412 A C 1.932 179.565 177.584 0.081 0.000 1.075 412 A CA 0.083 52.140 52.037 0.034 0.000 0.777 412 A CB -0.145 18.894 19.000 0.065 0.000 1.013 412 A HN 0.582 nan 8.150 nan 0.000 0.493 413 A N 2.166 125.024 122.820 0.063 0.000 1.917 413 A HA -0.154 4.162 4.320 -0.007 0.000 0.219 413 A C 1.775 179.415 177.584 0.093 0.000 1.182 413 A CA 1.719 53.796 52.037 0.067 0.000 0.633 413 A CB -0.247 18.782 19.000 0.048 0.000 0.819 413 A HN 0.783 nan 8.150 nan 0.000 0.448 414 R N -1.801 118.760 120.500 0.101 0.000 2.696 414 R HA 0.183 4.519 4.340 -0.007 0.000 0.355 414 R C -0.746 175.633 176.300 0.131 0.000 1.138 414 R CA -0.490 55.670 56.100 0.100 0.000 1.059 414 R CB 0.015 30.355 30.300 0.067 0.000 1.380 414 R HN 0.539 nan 8.270 nan 0.000 0.578 415 Y N 1.958 122.284 120.300 0.042 0.000 2.620 415 Y HA -0.035 4.511 4.550 -0.006 0.000 0.330 415 Y C -0.017 175.927 175.900 0.074 0.000 1.186 415 Y CA -0.117 58.008 58.100 0.041 0.000 1.467 415 Y CB 0.379 38.855 38.460 0.027 0.000 1.262 415 Y HN 0.039 nan 8.280 nan 0.000 0.550 416 D N 5.612 125.657 120.400 -0.591 0.000 2.344 416 D HA 0.011 4.647 4.640 -0.007 0.000 0.239 416 D C 0.444 176.138 176.300 -1.011 0.000 1.064 416 D CA -0.512 53.187 54.000 -0.502 0.000 0.829 416 D CB 0.599 41.333 40.800 -0.109 0.000 1.129 416 D HN 0.722 nan 8.370 nan 0.000 0.506 417 Y N 3.124 122.978 120.300 -0.743 0.000 2.384 417 Y HA -0.188 4.358 4.550 -0.007 0.000 0.289 417 Y C 1.431 177.030 175.900 -0.502 0.000 1.152 417 Y CA 1.389 59.146 58.100 -0.572 0.000 1.258 417 Y CB -0.787 37.504 38.460 -0.282 0.000 0.979 417 Y HN 0.485 nan 8.280 nan 0.000 0.549 418 H N -0.815 117.597 119.070 -1.097 0.000 2.456 418 H HA -0.106 4.446 4.556 -0.007 0.000 0.296 418 H C 1.717 176.597 175.328 -0.746 0.000 1.079 418 H CA 1.859 57.290 56.048 -1.028 0.000 1.322 418 H CB -0.368 28.508 29.762 -1.476 0.000 1.388 418 H HN 0.508 nan 8.280 nan 0.000 0.538 419 c N -0.156 118.136 118.600 -0.514 0.000 2.576 419 c HA 0.178 4.744 4.570 -0.007 0.000 0.267 419 c C 2.460 176.497 174.090 -0.089 0.000 1.364 419 c CA 0.729 56.882 56.329 -0.292 0.000 1.723 419 c CB -0.881 41.499 42.510 -0.215 0.000 1.778 419 c HN 0.712 nan 8.230 nan 0.000 0.572 420 G N -0.345 108.424 108.800 -0.052 0.000 3.159 420 G HA2 0.333 4.289 3.960 -0.007 0.000 0.232 420 G HA3 0.333 4.289 3.960 -0.007 0.000 0.232 420 G C 0.453 175.340 174.900 -0.021 0.000 1.116 420 G CA -0.107 45.038 45.100 0.075 0.000 0.767 420 G HN 0.401 nan 8.290 nan 0.000 0.547 421 L N 0.771 121.915 121.223 -0.131 0.000 2.472 421 L HA 0.165 4.501 4.340 -0.007 0.000 0.260 421 L C 2.042 178.851 176.870 -0.101 0.000 1.209 421 L CA -0.318 54.423 54.840 -0.165 0.000 0.817 421 L CB 0.780 42.610 42.059 -0.382 0.000 1.106 421 L HN 0.419 nan 8.230 nan 0.000 0.479 422 E N 0.312 120.470 120.200 -0.070 0.000 2.265 422 E HA -0.230 4.116 4.350 -0.007 0.000 0.196 422 E C 0.305 176.887 176.600 -0.029 0.000 0.996 422 E CA 1.431 57.813 56.400 -0.031 0.000 0.832 422 E CB -0.203 29.492 29.700 -0.008 0.000 0.756 422 E HN 0.799 nan 8.360 nan 0.000 0.491 423 D N 0.835 121.210 120.400 -0.041 0.000 2.368 423 D HA 0.233 4.869 4.640 -0.007 0.000 0.218 423 D C -0.136 176.126 176.300 -0.063 0.000 1.112 423 D CA -0.257 53.720 54.000 -0.038 0.000 0.834 423 D CB 0.478 41.278 40.800 -0.000 0.000 0.953 423 D HN 0.274 nan 8.370 nan 0.000 0.505 424 A N 0.627 123.408 122.820 -0.065 0.000 2.304 424 A HA 0.545 4.861 4.320 -0.007 0.000 0.323 424 A C -0.509 177.099 177.584 0.040 0.000 1.195 424 A CA -0.807 51.205 52.037 -0.042 0.000 0.826 424 A CB 0.723 19.659 19.000 -0.105 0.000 1.184 424 A HN 0.262 nan 8.150 nan 0.000 0.496 425 L N 2.373 123.674 121.223 0.129 0.000 2.416 425 L HA 0.389 4.725 4.340 -0.007 0.000 0.272 425 L C 0.044 177.098 176.870 0.308 0.000 1.161 425 L CA 1.085 56.046 54.840 0.201 0.000 0.845 425 L CB 0.219 42.410 42.059 0.221 0.000 1.119 425 L HN 0.730 nan 8.230 nan 0.000 0.464 426 K N 4.981 125.514 120.400 0.222 0.000 2.508 426 K HA 0.560 4.876 4.320 -0.007 0.000 0.260 426 K C -2.472 174.206 176.600 0.129 0.000 0.949 426 K CA -1.649 54.723 56.287 0.142 0.000 0.834 426 K CB 1.291 33.826 32.500 0.057 0.000 1.365 426 K HN 0.510 nan 8.250 nan 0.000 0.437 427 P HA 0.289 nan 4.420 nan 0.000 0.279 427 P C -1.403 175.784 177.300 -0.187 0.000 1.239 427 P CA -0.504 62.580 63.100 -0.027 0.000 0.789 427 P CB 1.252 32.930 31.700 -0.036 0.000 0.933 428 A N 4.346 126.961 122.820 -0.342 0.000 2.342 428 A HA 0.712 5.028 4.320 -0.007 0.000 0.323 428 A C -2.411 174.875 177.584 -0.498 0.000 1.125 428 A CA -1.697 49.856 52.037 -0.806 0.000 0.785 428 A CB 1.172 19.840 19.000 -0.553 0.000 1.221 428 A HN 0.431 nan 8.150 nan 0.000 0.463 429 P HA 0.207 nan 4.420 nan 0.000 0.289 429 P C -0.485 176.720 177.300 -0.158 0.000 1.299 429 P CA -0.350 62.599 63.100 -0.252 0.000 0.766 429 P CB 0.508 32.091 31.700 -0.194 0.000 1.226 430 E N -0.770 119.389 120.200 -0.070 0.000 2.418 430 E HA 0.187 4.533 4.350 -0.007 0.000 0.261 430 E C 0.201 176.792 176.600 -0.015 0.000 1.070 430 E CA 0.040 56.425 56.400 -0.024 0.000 0.931 430 E CB 0.153 29.856 29.700 0.004 0.000 0.954 430 E HN 0.476 nan 8.360 nan 0.000 0.439 431 A N 1.112 123.935 122.820 0.006 0.000 2.567 431 A HA 0.295 4.611 4.320 -0.007 0.000 0.240 431 A C 1.326 178.925 177.584 0.025 0.000 1.053 431 A CA 0.983 53.028 52.037 0.014 0.000 0.755 431 A CB -0.507 18.510 19.000 0.028 0.000 0.978 431 A HN 0.792 nan 8.150 nan 0.000 0.507 432 G N 1.353 110.170 108.800 0.029 0.000 2.241 432 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.244 432 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.244 432 G C 0.267 175.248 174.900 0.135 0.000 0.998 432 G CA 0.486 45.631 45.100 0.075 0.000 0.621 432 G HN 0.980 nan 8.290 nan 0.000 0.519 433 Q N -0.403 119.458 119.800 0.101 0.000 2.340 433 Q HA 0.287 4.623 4.340 -0.007 0.000 0.249 433 Q C 0.141 176.258 176.000 0.196 0.000 0.957 433 Q CA -0.692 55.191 55.803 0.135 0.000 0.882 433 Q CB 1.098 29.878 28.738 0.070 0.000 1.235 433 Q HN 0.402 nan 8.270 nan 0.000 0.439 434 W N 3.651 124.980 121.300 0.048 0.000 2.264 434 W HA 0.020 4.676 4.660 -0.007 0.000 0.331 434 W C -1.184 175.436 176.519 0.168 0.000 1.364 434 W CA 0.084 57.473 57.345 0.073 0.000 1.253 434 W CB 0.427 29.876 29.460 -0.018 0.000 1.215 434 W HN 0.493 nan 8.180 nan 0.000 0.561 435 F N 7.733 127.338 119.950 -0.574 0.000 2.451 435 F HA 0.161 4.684 4.527 -0.007 0.000 0.367 435 F C 0.725 176.294 175.800 -0.387 0.000 1.100 435 F CA -1.470 56.338 58.000 -0.320 0.000 1.171 435 F CB -0.261 38.610 39.000 -0.216 0.000 1.405 435 F HN 0.404 nan 8.300 nan 0.000 0.482 436 N N 2.166 120.912 118.700 0.077 0.000 2.166 436 N HA -0.152 4.584 4.740 -0.007 0.000 0.186 436 N C 1.606 177.173 175.510 0.094 0.000 1.019 436 N CA 1.397 54.527 53.050 0.134 0.000 0.856 436 N CB 0.229 38.919 38.487 0.339 0.000 0.993 436 N HN 0.472 nan 8.380 nan 0.000 0.426 437 E N -0.696 119.539 120.200 0.058 0.000 2.153 437 E HA -0.198 4.148 4.350 -0.007 0.000 0.194 437 E C 1.492 177.890 176.600 -0.336 0.000 0.988 437 E CA 0.734 57.091 56.400 -0.072 0.000 0.811 437 E CB -0.380 29.340 29.700 0.034 0.000 0.746 437 E HN 0.563 nan 8.360 nan 0.000 0.466 438 Y N -0.065 119.745 120.300 -0.817 0.000 2.220 438 Y HA -0.187 4.358 4.550 -0.007 0.000 0.291 438 Y C 2.158 177.799 175.900 -0.432 0.000 1.129 438 Y CA 1.127 58.740 58.100 -0.812 0.000 1.161 438 Y CB -0.291 37.447 38.460 -1.204 0.000 0.997 438 Y HN -0.005 nan 8.280 nan 0.000 0.522 439 F N 0.402 120.139 119.950 -0.354 0.000 2.126 439 F HA -0.271 4.252 4.527 -0.007 0.000 0.299 439 F C 1.956 177.676 175.800 -0.133 0.000 1.096 439 F CA 1.819 59.705 58.000 -0.191 0.000 1.255 439 F CB -0.609 38.359 39.000 -0.053 0.000 0.997 439 F HN 0.020 nan 8.300 nan 0.000 0.479 440 I N 0.082 120.587 120.570 -0.108 0.000 2.226 440 I HA -0.322 3.844 4.170 -0.007 0.000 0.245 440 I C 2.589 178.537 176.117 -0.281 0.000 1.100 440 I CA 1.620 62.818 61.300 -0.171 0.000 1.374 440 I CB -0.746 37.232 38.000 -0.037 0.000 1.057 440 I HN 0.303 nan 8.210 nan 0.000 0.413 441 Q N 1.424 120.996 119.800 -0.380 0.000 2.045 441 Q HA -0.245 4.091 4.340 -0.007 0.000 0.206 441 Q C 2.393 178.102 176.000 -0.485 0.000 0.991 441 Q CA 1.917 57.451 55.803 -0.449 0.000 0.851 441 Q CB -0.163 28.187 28.738 -0.647 0.000 0.911 441 Q HN 0.513 nan 8.270 nan 0.000 0.418 442 L N 0.366 121.181 121.223 -0.679 0.000 2.042 442 L HA -0.231 4.105 4.340 -0.007 0.000 0.210 442 L C 2.535 179.137 176.870 -0.447 0.000 1.076 442 L CA 0.903 55.254 54.840 -0.814 0.000 0.749 442 L CB -0.393 40.736 42.059 -1.549 0.000 0.893 442 L HN 0.334 nan 8.230 nan 0.000 0.432 443 L N -0.766 120.286 121.223 -0.285 0.000 2.027 443 L HA -0.202 4.134 4.340 -0.007 0.000 0.206 443 L C 2.870 179.755 176.870 0.025 0.000 1.074 443 L CA 1.297 56.149 54.840 0.020 0.000 0.745 443 L CB -0.449 41.521 42.059 -0.148 0.000 0.898 443 L HN 0.199 nan 8.230 nan 0.000 0.433 444 R N -0.037 120.416 120.500 -0.079 0.000 2.105 444 R HA -0.126 4.209 4.340 -0.007 0.000 0.239 444 R C 1.366 177.643 176.300 -0.038 0.000 1.135 444 R CA 1.258 57.326 56.100 -0.053 0.000 0.967 444 R CB -0.289 29.956 30.300 -0.091 0.000 0.861 444 R HN 0.414 nan 8.270 nan 0.000 0.442 445 N N 0.299 118.954 118.700 -0.076 0.000 2.270 445 N HA 0.090 4.826 4.740 -0.007 0.000 0.198 445 N C -0.404 175.107 175.510 0.002 0.000 1.117 445 N CA 0.088 53.102 53.050 -0.061 0.000 0.845 445 N CB 0.650 39.061 38.487 -0.126 0.000 0.980 445 N HN 0.125 nan 8.380 nan 0.000 0.486 446 A N 1.387 124.262 122.820 0.092 0.000 2.540 446 A HA 0.184 4.500 4.320 -0.007 0.000 0.239 446 A C 0.328 177.976 177.584 0.106 0.000 1.061 446 A CA 0.202 52.365 52.037 0.210 0.000 0.758 446 A CB -0.113 19.164 19.000 0.461 0.000 0.991 446 A HN 0.298 nan 8.150 nan 0.000 0.502 447 N N 2.082 120.841 118.700 0.098 0.000 2.549 447 N HA 0.468 5.204 4.740 -0.007 0.000 0.290 447 N C -3.293 172.241 175.510 0.041 0.000 1.122 447 N CA -1.497 51.577 53.050 0.039 0.000 0.885 447 N CB 2.029 40.535 38.487 0.031 0.000 1.455 447 N HN 0.228 nan 8.380 nan 0.000 0.521 448 P HA 0.245 nan 4.420 nan 0.000 0.272 448 P C -2.598 174.608 177.300 -0.157 0.000 1.223 448 P CA -0.817 62.233 63.100 -0.082 0.000 0.784 448 P CB 0.008 31.637 31.700 -0.117 0.000 0.923 449 P HA 0.069 nan 4.420 nan 0.000 0.272 449 P C -1.975 175.192 177.300 -0.223 0.000 1.230 449 P CA -0.295 62.761 63.100 -0.073 0.000 0.788 449 P CB 0.871 32.569 31.700 -0.004 0.000 0.949 450 F N 0.000 119.988 119.950 0.063 0.000 2.286 450 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 450 F CA 0.000 58.027 58.000 0.046 0.000 1.383 450 F CB 0.000 39.028 39.000 0.046 0.000 1.145 450 F HN 0.000 nan 8.300 nan 0.000 0.574