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 3k4s_1_A DATA FIRST_RESID 84 DATA SEQUENCE HMTEQEDVLA KELEDVNKWG LHVFRIAELS GNRPLTVIMH TIFQERDLLK DATA SEQUENCE TFKIPVDTLI TYLMTLEDHY HADVAYHNNI HAADVVQSTH VLLSTPALEA DATA SEQUENCE VFTDLEILAA IFASAIHDVD HPGVSNQFLI NTNSELALMY NDSSVLENHH DATA SEQUENCE LAVGFKLLQE ENCDIFQNLT KKQRQSLRKM VIDIVLATDM SKHMNLLADL DATA SEQUENCE KTMVETKKVT SSGVLLLDNY SDRIQVLQNM VHCADLSNPT KPLQLYRQWT DATA SEQUENCE DRIMEEFFRQ GDRERERGME ISPMCDKHNA SVEKSQVGFI DYIVHPLWET DATA SEQUENCE WADLVHPDAQ DILDTLEDNR EWYQSTIPQ 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 84 H HA 0.000 nan 4.556 nan 0.000 0.296 84 H C 0.000 175.327 175.328 -0.001 0.000 0.993 84 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 84 H CB 0.000 29.762 29.762 0.001 0.000 1.292 85 M N 1.826 121.485 119.600 0.097 0.000 2.157 85 M HA 0.279 4.775 4.480 0.026 0.000 0.304 85 M C 0.376 176.731 176.300 0.092 0.000 1.171 85 M CA 0.136 55.469 55.300 0.055 0.000 1.157 85 M CB 1.124 33.744 32.600 0.034 0.000 1.403 85 M HN 0.817 nan 8.290 nan 0.000 0.473 86 T N -0.042 114.542 114.554 0.051 0.000 2.918 86 T HA 0.072 4.437 4.350 0.026 0.000 0.283 86 T C 0.991 175.710 174.700 0.030 0.000 1.001 86 T CA -0.444 61.685 62.100 0.047 0.000 1.041 86 T CB 1.129 70.013 68.868 0.028 0.000 1.028 86 T HN 0.771 nan 8.240 nan 0.000 0.511 87 E N 1.478 121.693 120.200 0.025 0.000 2.114 87 E HA -0.291 4.074 4.350 0.026 0.000 0.199 87 E C 1.841 178.446 176.600 0.009 0.000 1.008 87 E CA 1.824 58.233 56.400 0.015 0.000 0.810 87 E CB 0.020 29.727 29.700 0.012 0.000 0.739 87 E HN 0.637 nan 8.360 nan 0.000 0.456 88 Q N 0.395 120.200 119.800 0.008 0.000 2.226 88 Q HA -0.169 4.186 4.340 0.026 0.000 0.204 88 Q C 1.588 177.588 176.000 0.000 0.000 0.975 88 Q CA 1.808 57.613 55.803 0.003 0.000 0.866 88 Q CB 0.140 28.879 28.738 0.002 0.000 0.915 88 Q HN 0.384 nan 8.270 nan 0.000 0.440 89 E N -0.162 120.040 120.200 0.003 0.000 2.170 89 E HA -0.073 4.293 4.350 0.026 0.000 0.191 89 E C 0.039 176.638 176.600 -0.000 0.000 0.981 89 E CA 0.465 56.864 56.400 -0.000 0.000 0.830 89 E CB 0.187 29.887 29.700 0.001 0.000 0.775 89 E HN 0.229 nan 8.360 nan 0.000 0.470 90 D N 1.145 121.547 120.400 0.004 0.000 2.508 90 D HA -0.026 4.630 4.640 0.026 0.000 0.224 90 D C 1.124 177.422 176.300 -0.002 0.000 1.171 90 D CA -0.094 53.908 54.000 0.003 0.000 1.006 90 D CB 0.812 41.617 40.800 0.008 0.000 1.073 90 D HN -0.056 nan 8.370 nan 0.000 0.513 91 V N 1.714 121.624 119.914 -0.007 0.000 2.809 91 V HA -0.139 3.996 4.120 0.026 0.000 0.256 91 V C 2.119 178.206 176.094 -0.012 0.000 1.080 91 V CA 0.542 62.835 62.300 -0.011 0.000 1.102 91 V CB -0.673 31.140 31.823 -0.017 0.000 0.705 91 V HN 0.340 nan 8.190 nan 0.000 0.475 92 L N 1.833 123.049 121.223 -0.011 0.000 2.023 92 L HA 0.225 4.581 4.340 0.026 0.000 0.205 92 L C 2.647 179.510 176.870 -0.012 0.000 1.073 92 L CA 2.245 57.077 54.840 -0.012 0.000 0.745 92 L CB -1.207 40.845 42.059 -0.012 0.000 0.900 92 L HN 0.230 nan 8.230 nan 0.000 0.435 93 A N -0.344 122.470 122.820 -0.010 0.000 1.940 93 A HA -0.285 4.051 4.320 0.026 0.000 0.219 93 A C 2.338 179.917 177.584 -0.008 0.000 1.176 93 A CA 2.083 54.113 52.037 -0.012 0.000 0.631 93 A CB -0.664 18.330 19.000 -0.009 0.000 0.814 93 A HN 0.479 nan 8.150 nan 0.000 0.446 94 K N 0.003 120.400 120.400 -0.005 0.000 2.026 94 K HA -0.151 4.184 4.320 0.026 0.000 0.208 94 K C 1.817 178.418 176.600 0.001 0.000 1.048 94 K CA 1.849 58.135 56.287 -0.001 0.000 0.929 94 K CB -0.220 32.279 32.500 -0.002 0.000 0.713 94 K HN 0.359 nan 8.250 nan 0.000 0.439 95 E N 0.552 120.751 120.200 -0.002 0.000 2.077 95 E HA -0.125 4.241 4.350 0.026 0.000 0.193 95 E C 2.021 178.623 176.600 0.003 0.000 0.989 95 E CA 1.024 57.427 56.400 0.004 0.000 0.800 95 E CB -0.246 29.455 29.700 0.002 0.000 0.746 95 E HN 0.367 nan 8.360 nan 0.000 0.452 96 L N 0.819 122.038 121.223 -0.006 0.000 2.353 96 L HA -0.147 4.209 4.340 0.026 0.000 0.220 96 L C 1.996 178.864 176.870 -0.004 0.000 1.133 96 L CA 0.802 55.634 54.840 -0.013 0.000 0.798 96 L CB -0.328 41.715 42.059 -0.026 0.000 0.922 96 L HN 0.115 nan 8.230 nan 0.000 0.445 97 E N -0.158 120.045 120.200 0.005 0.000 2.333 97 E HA -0.186 4.179 4.350 0.026 0.000 0.198 97 E C 0.773 177.392 176.600 0.030 0.000 1.007 97 E CA 0.612 57.022 56.400 0.016 0.000 0.845 97 E CB 0.047 29.756 29.700 0.015 0.000 0.766 97 E HN 0.419 nan 8.360 nan 0.000 0.507 98 D N 0.025 120.443 120.400 0.030 0.000 2.328 98 D HA -0.036 4.619 4.640 0.026 0.000 0.226 98 D C 1.481 177.815 176.300 0.057 0.000 1.066 98 D CA 0.054 54.081 54.000 0.044 0.000 0.861 98 D CB 0.502 41.325 40.800 0.039 0.000 0.912 98 D HN -0.006 nan 8.370 nan 0.000 0.521 99 V N 1.067 121.012 119.914 0.053 0.000 2.568 99 V HA -0.209 3.927 4.120 0.026 0.000 0.253 99 V C 1.060 177.264 176.094 0.184 0.000 1.072 99 V CA 1.493 63.829 62.300 0.061 0.000 1.084 99 V CB -0.189 31.627 31.823 -0.010 0.000 0.676 99 V HN 0.154 nan 8.190 nan 0.000 0.469 100 N N 0.282 119.101 118.700 0.198 0.000 2.383 100 N HA 0.096 4.851 4.740 0.026 0.000 0.192 100 N C 0.163 175.774 175.510 0.168 0.000 1.141 100 N CA 0.342 53.525 53.050 0.223 0.000 0.851 100 N CB 0.111 38.697 38.487 0.165 0.000 0.976 100 N HN 0.562 nan 8.380 nan 0.000 0.465 101 K N -0.207 120.286 120.400 0.155 0.000 2.207 101 K HA 0.179 4.514 4.320 0.026 0.000 0.255 101 K C -0.567 176.156 176.600 0.205 0.000 0.941 101 K CA -0.673 55.710 56.287 0.160 0.000 0.825 101 K CB 1.934 34.500 32.500 0.110 0.000 1.119 101 K HN 0.092 nan 8.250 nan 0.000 0.430 102 W N 1.951 123.255 121.300 0.006 0.000 2.356 102 W HA 0.106 4.783 4.660 0.029 0.000 0.311 102 W C 0.493 177.000 176.519 -0.019 0.000 1.328 102 W CA 1.159 58.494 57.345 -0.016 0.000 1.251 102 W CB 0.711 30.148 29.460 -0.038 0.000 1.280 102 W HN 1.003 nan 8.180 nan 0.000 0.524 103 G N 4.240 112.939 108.800 -0.169 0.000 2.168 103 G HA2 -0.295 3.680 3.960 0.026 0.000 0.197 103 G HA3 -0.295 3.680 3.960 0.026 0.000 0.197 103 G C -0.288 174.569 174.900 -0.071 0.000 0.997 103 G CA -0.241 44.799 45.100 -0.100 0.000 0.658 103 G HN 0.611 nan 8.290 nan 0.000 0.513 104 L N 2.023 123.202 121.223 -0.074 0.000 2.693 104 L HA 0.191 4.546 4.340 0.026 0.000 0.292 104 L C 0.748 177.576 176.870 -0.069 0.000 1.243 104 L CA 0.059 54.871 54.840 -0.046 0.000 0.903 104 L CB 0.136 42.158 42.059 -0.062 0.000 1.160 104 L HN 0.329 nan 8.230 nan 0.000 0.496 105 H N 5.254 124.299 119.070 -0.042 0.000 3.118 105 H HA 0.072 4.644 4.556 0.026 0.000 0.266 105 H C 0.854 176.137 175.328 -0.076 0.000 1.465 105 H CA 0.549 56.576 56.048 -0.035 0.000 1.460 105 H CB 0.780 30.540 29.762 -0.003 0.000 1.661 105 H HN 0.728 nan 8.280 nan 0.000 0.516 106 V N 5.309 125.139 119.914 -0.139 0.000 2.548 106 V HA -0.196 3.939 4.120 0.026 0.000 0.249 106 V C 1.392 177.385 176.094 -0.168 0.000 1.055 106 V CA 1.457 63.636 62.300 -0.201 0.000 1.065 106 V CB -0.537 31.082 31.823 -0.340 0.000 0.681 106 V HN 0.484 nan 8.190 nan 0.000 0.462 107 F N 0.595 120.608 119.950 0.104 0.000 2.186 107 F HA -0.038 4.504 4.527 0.024 0.000 0.299 107 F C 2.561 178.386 175.800 0.043 0.000 1.090 107 F CA 1.963 60.000 58.000 0.061 0.000 1.307 107 F CB -0.607 38.431 39.000 0.064 0.000 1.019 107 F HN 0.081 nan 8.300 nan 0.000 0.489 108 R N 0.842 121.486 120.500 0.240 0.000 2.066 108 R HA -0.117 4.239 4.340 0.026 0.000 0.232 108 R C 2.196 178.502 176.300 0.011 0.000 1.131 108 R CA 1.476 57.562 56.100 -0.022 0.000 0.955 108 R CB -0.510 29.674 30.300 -0.193 0.000 0.851 108 R HN 0.248 nan 8.270 nan 0.000 0.432 109 I N 0.839 121.428 120.570 0.033 0.000 2.264 109 I HA -0.288 3.898 4.170 0.026 0.000 0.248 109 I C 2.496 178.603 176.117 -0.017 0.000 1.111 109 I CA 1.373 62.669 61.300 -0.006 0.000 1.382 109 I CB -0.321 37.665 38.000 -0.024 0.000 1.060 109 I HN 0.331 nan 8.210 nan 0.000 0.418 110 A N 0.186 122.998 122.820 -0.014 0.000 1.877 110 A HA -0.279 4.056 4.320 0.026 0.000 0.216 110 A C 2.317 179.898 177.584 -0.005 0.000 1.186 110 A CA 2.034 54.061 52.037 -0.017 0.000 0.620 110 A CB -0.673 18.323 19.000 -0.006 0.000 0.822 110 A HN 0.493 nan 8.150 nan 0.000 0.443 111 E N -0.123 120.081 120.200 0.008 0.000 2.051 111 E HA -0.156 4.210 4.350 0.026 0.000 0.192 111 E C 1.838 178.429 176.600 -0.016 0.000 0.991 111 E CA 1.272 57.669 56.400 -0.006 0.000 0.799 111 E CB -0.231 29.460 29.700 -0.014 0.000 0.748 111 E HN 0.613 nan 8.360 nan 0.000 0.449 112 L N 0.789 122.001 121.223 -0.019 0.000 2.376 112 L HA -0.055 4.301 4.340 0.026 0.000 0.219 112 L C 2.322 179.182 176.870 -0.017 0.000 1.133 112 L CA 0.962 55.790 54.840 -0.020 0.000 0.816 112 L CB -0.190 41.856 42.059 -0.022 0.000 0.933 112 L HN 0.180 nan 8.230 nan 0.000 0.449 113 S N -0.694 114.996 115.700 -0.017 0.000 2.575 113 S HA 0.202 4.687 4.470 0.026 0.000 0.215 113 S C 1.376 175.966 174.600 -0.016 0.000 0.966 113 S CA 0.214 58.403 58.200 -0.017 0.000 0.911 113 S CB 0.213 63.400 63.200 -0.023 0.000 0.780 113 S HN 0.480 nan 8.310 nan 0.000 0.514 114 G N 2.063 110.854 108.800 -0.015 0.000 2.256 114 G HA2 -0.317 3.659 3.960 0.026 0.000 0.272 114 G HA3 -0.317 3.659 3.960 0.026 0.000 0.272 114 G C 0.197 175.088 174.900 -0.015 0.000 1.076 114 G CA 0.023 45.114 45.100 -0.014 0.000 0.882 114 G HN 0.937 nan 8.290 nan 0.000 0.497 115 N N -1.640 117.051 118.700 -0.016 0.000 2.754 115 N HA -0.182 4.573 4.740 0.026 0.000 0.248 115 N C 0.741 176.235 175.510 -0.027 0.000 1.093 115 N CA 1.491 54.531 53.050 -0.017 0.000 0.699 115 N CB -0.303 38.178 38.487 -0.009 0.000 1.016 115 N HN 0.621 nan 8.380 nan 0.000 0.552 116 R N -0.458 120.023 120.500 -0.033 0.000 2.903 116 R HA 0.311 4.666 4.340 0.026 0.000 0.363 116 R C -1.718 174.548 176.300 -0.057 0.000 1.161 116 R CA -1.367 54.706 56.100 -0.043 0.000 1.109 116 R CB 0.400 30.679 30.300 -0.034 0.000 1.399 116 R HN 0.316 nan 8.270 nan 0.000 0.587 117 P HA -0.147 nan 4.420 nan 0.000 0.218 117 P C 1.328 178.566 177.300 -0.104 0.000 1.149 117 P CA 0.558 63.606 63.100 -0.087 0.000 0.817 117 P CB 0.451 32.084 31.700 -0.111 0.000 0.785 118 L N -0.120 121.027 121.223 -0.127 0.000 2.056 118 L HA -0.050 4.305 4.340 0.026 0.000 0.207 118 L C 2.200 179.008 176.870 -0.103 0.000 1.078 118 L CA 2.212 56.965 54.840 -0.145 0.000 0.749 118 L CB -1.705 40.237 42.059 -0.195 0.000 0.901 118 L HN -0.104 nan 8.230 nan 0.000 0.433 119 T N -0.536 113.966 114.554 -0.087 0.000 2.708 119 T HA -0.163 4.203 4.350 0.026 0.000 0.266 119 T C 1.894 176.577 174.700 -0.029 0.000 1.037 119 T CA 2.113 64.170 62.100 -0.071 0.000 1.146 119 T CB -0.532 68.298 68.868 -0.063 0.000 0.865 119 T HN 0.396 nan 8.240 nan 0.000 0.435 120 V N -0.345 119.557 119.914 -0.021 0.000 2.591 120 V HA 0.090 4.225 4.120 0.026 0.000 0.249 120 V C 2.223 178.312 176.094 -0.009 0.000 1.053 120 V CA 1.033 63.337 62.300 0.008 0.000 1.068 120 V CB -0.933 30.885 31.823 -0.008 0.000 0.689 120 V HN 0.437 nan 8.190 nan 0.000 0.462 121 I N -0.543 120.003 120.570 -0.040 0.000 2.252 121 I HA -0.137 4.049 4.170 0.026 0.000 0.245 121 I C 2.845 178.943 176.117 -0.032 0.000 1.102 121 I CA 1.619 62.886 61.300 -0.054 0.000 1.385 121 I CB -0.244 37.708 38.000 -0.080 0.000 1.064 121 I HN 0.245 nan 8.210 nan 0.000 0.414 122 M N -0.373 119.212 119.600 -0.025 0.000 2.086 122 M HA -0.268 4.227 4.480 0.026 0.000 0.261 122 M C 2.403 178.724 176.300 0.035 0.000 1.067 122 M CA 1.856 57.152 55.300 -0.006 0.000 1.116 122 M CB -1.519 31.012 32.600 -0.115 0.000 1.348 122 M HN 0.380 nan 8.290 nan 0.000 0.407 123 H N -0.510 118.493 119.070 -0.113 0.000 2.319 123 H HA -0.137 4.434 4.556 0.026 0.000 0.299 123 H C 1.706 177.053 175.328 0.032 0.000 1.092 123 H CA 1.836 57.844 56.048 -0.066 0.000 1.302 123 H CB 0.429 30.152 29.762 -0.064 0.000 1.373 123 H HN 0.290 nan 8.280 nan 0.000 0.497 124 T N 1.006 115.549 114.554 -0.018 0.000 2.684 124 T HA -0.151 4.214 4.350 0.026 0.000 0.267 124 T C 2.139 176.832 174.700 -0.012 0.000 1.036 124 T CA 1.522 63.571 62.100 -0.085 0.000 1.148 124 T CB -0.227 68.592 68.868 -0.083 0.000 0.863 124 T HN 0.287 nan 8.240 nan 0.000 0.436 125 I N 0.078 120.649 120.570 0.002 0.000 2.226 125 I HA -0.144 4.041 4.170 0.026 0.000 0.245 125 I C 2.056 178.298 176.117 0.208 0.000 1.100 125 I CA 1.282 62.560 61.300 -0.037 0.000 1.374 125 I CB -0.369 37.544 38.000 -0.146 0.000 1.057 125 I HN 0.128 nan 8.210 nan 0.000 0.413 126 F N 1.193 121.181 119.950 0.064 0.000 2.134 126 F HA -0.242 4.300 4.527 0.025 0.000 0.299 126 F C 2.685 178.554 175.800 0.116 0.000 1.097 126 F CA 1.446 59.525 58.000 0.132 0.000 1.264 126 F CB -0.912 38.197 39.000 0.182 0.000 1.001 126 F HN 0.121 nan 8.300 nan 0.000 0.479 127 Q N -0.430 119.532 119.800 0.269 0.000 2.050 127 Q HA -0.250 4.106 4.340 0.026 0.000 0.202 127 Q C 2.118 178.174 176.000 0.093 0.000 0.980 127 Q CA 1.776 57.661 55.803 0.136 0.000 0.840 127 Q CB -0.373 28.373 28.738 0.013 0.000 0.898 127 Q HN 0.362 nan 8.270 nan 0.000 0.424 128 E N 1.185 121.433 120.200 0.080 0.000 2.118 128 E HA -0.173 4.192 4.350 0.026 0.000 0.195 128 E C 1.478 178.141 176.600 0.104 0.000 0.992 128 E CA 1.256 57.706 56.400 0.083 0.000 0.804 128 E CB 0.110 29.863 29.700 0.087 0.000 0.741 128 E HN 0.151 nan 8.360 nan 0.000 0.458 129 R N -0.242 120.325 120.500 0.111 0.000 2.317 129 R HA 0.051 4.406 4.340 0.026 0.000 0.208 129 R C 0.079 176.408 176.300 0.048 0.000 0.914 129 R CA 0.668 56.822 56.100 0.089 0.000 1.060 129 R CB 0.205 30.558 30.300 0.089 0.000 1.015 129 R HN 0.136 nan 8.270 nan 0.000 0.498 130 D N -0.084 120.352 120.400 0.060 0.000 2.981 130 D HA -0.178 4.478 4.640 0.026 0.000 0.223 130 D C 0.462 176.777 176.300 0.026 0.000 1.151 130 D CA 0.439 54.466 54.000 0.045 0.000 0.827 130 D CB -1.115 39.696 40.800 0.017 0.000 1.101 130 D HN 0.238 nan 8.370 nan 0.000 0.426 131 L N -0.607 120.642 121.223 0.044 0.000 2.201 131 L HA -0.093 4.262 4.340 0.026 0.000 0.212 131 L C 2.344 179.326 176.870 0.187 0.000 1.105 131 L CA 0.619 55.488 54.840 0.047 0.000 0.775 131 L CB -0.238 41.687 42.059 -0.222 0.000 0.913 131 L HN 0.192 nan 8.230 nan 0.000 0.440 132 L N -0.172 121.192 121.223 0.236 0.000 2.056 132 L HA -0.196 4.160 4.340 0.026 0.000 0.207 132 L C 2.573 179.527 176.870 0.141 0.000 1.078 132 L CA 1.568 56.555 54.840 0.246 0.000 0.749 132 L CB -0.597 41.603 42.059 0.235 0.000 0.901 132 L HN 0.128 nan 8.230 nan 0.000 0.433 133 K N -0.565 119.882 120.400 0.077 0.000 2.001 133 K HA -0.149 4.187 4.320 0.026 0.000 0.208 133 K C 2.074 178.642 176.600 -0.053 0.000 1.048 133 K CA 1.833 58.132 56.287 0.020 0.000 0.932 133 K CB -0.170 32.335 32.500 0.008 0.000 0.715 133 K HN 0.198 nan 8.250 nan 0.000 0.437 134 T N 0.118 114.578 114.554 -0.156 0.000 2.759 134 T HA -0.124 4.242 4.350 0.026 0.000 0.269 134 T C 0.864 175.237 174.700 -0.546 0.000 1.042 134 T CA 1.363 63.212 62.100 -0.417 0.000 1.140 134 T CB -0.164 68.313 68.868 -0.651 0.000 0.864 134 T HN 0.153 nan 8.240 nan 0.000 0.455 135 F N 0.843 120.822 119.950 0.048 0.000 2.654 135 F HA 0.395 4.937 4.527 0.025 0.000 0.303 135 F C 0.692 176.535 175.800 0.071 0.000 1.099 135 F CA -0.896 57.142 58.000 0.062 0.000 1.270 135 F CB -0.218 38.835 39.000 0.088 0.000 1.024 135 F HN -0.090 nan 8.300 nan 0.000 0.548 136 K N 1.045 121.536 120.400 0.152 0.000 3.177 136 K HA -0.230 4.105 4.320 0.026 0.000 0.266 136 K C -0.307 176.377 176.600 0.141 0.000 0.937 136 K CA 0.421 56.779 56.287 0.120 0.000 0.702 136 K CB -1.998 30.553 32.500 0.085 0.000 1.365 136 K HN 0.360 nan 8.250 nan 0.000 0.466 137 I N 2.186 122.864 120.570 0.180 0.000 2.379 137 I HA 0.089 4.274 4.170 0.026 0.000 0.290 137 I C -1.642 174.533 176.117 0.097 0.000 1.063 137 I CA -2.171 59.217 61.300 0.147 0.000 1.351 137 I CB 0.323 38.450 38.000 0.212 0.000 1.410 137 I HN -0.035 nan 8.210 nan 0.000 0.505 138 P HA -0.020 nan 4.420 nan 0.000 0.271 138 P C 0.877 178.183 177.300 0.008 0.000 1.226 138 P CA -0.025 63.095 63.100 0.034 0.000 0.765 138 P CB 1.218 32.931 31.700 0.021 0.000 0.835 139 V N 3.067 122.985 119.914 0.007 0.000 2.324 139 V HA -0.277 3.858 4.120 0.026 0.000 0.250 139 V C 1.339 177.376 176.094 -0.096 0.000 1.060 139 V CA 2.333 64.602 62.300 -0.052 0.000 1.042 139 V CB -0.780 31.038 31.823 -0.009 0.000 0.650 139 V HN 0.406 nan 8.190 nan 0.000 0.450 140 D N -0.654 119.717 120.400 -0.048 0.000 2.219 140 D HA -0.086 4.569 4.640 0.026 0.000 0.205 140 D C 2.244 178.517 176.300 -0.044 0.000 0.970 140 D CA 1.607 55.579 54.000 -0.047 0.000 0.851 140 D CB -0.276 40.512 40.800 -0.020 0.000 0.943 140 D HN 0.521 nan 8.370 nan 0.000 0.488 141 T N 0.800 115.333 114.554 -0.035 0.000 2.770 141 T HA -0.101 4.265 4.350 0.026 0.000 0.263 141 T C 1.886 176.562 174.700 -0.039 0.000 1.039 141 T CA 0.415 62.498 62.100 -0.027 0.000 1.142 141 T CB -0.266 68.586 68.868 -0.026 0.000 0.868 141 T HN 0.055 nan 8.240 nan 0.000 0.435 142 L N 1.379 122.552 121.223 -0.082 0.000 2.012 142 L HA -0.048 4.307 4.340 0.026 0.000 0.210 142 L C 2.073 178.859 176.870 -0.140 0.000 1.073 142 L CA 1.614 56.375 54.840 -0.132 0.000 0.748 142 L CB -0.735 41.196 42.059 -0.213 0.000 0.891 142 L HN 0.137 nan 8.230 nan 0.000 0.431 143 I N -0.495 119.966 120.570 -0.182 0.000 2.179 143 I HA -0.265 3.921 4.170 0.026 0.000 0.242 143 I C 2.375 178.441 176.117 -0.085 0.000 1.088 143 I CA 1.827 63.031 61.300 -0.160 0.000 1.357 143 I CB -1.980 35.927 38.000 -0.155 0.000 1.051 143 I HN 0.315 nan 8.210 nan 0.000 0.409 144 T N 0.307 114.833 114.554 -0.046 0.000 2.746 144 T HA -0.232 4.134 4.350 0.026 0.000 0.267 144 T C 1.873 176.575 174.700 0.003 0.000 1.039 144 T CA 1.411 63.501 62.100 -0.016 0.000 1.142 144 T CB -0.572 68.299 68.868 0.005 0.000 0.866 144 T HN 0.312 nan 8.240 nan 0.000 0.444 145 Y N 1.903 122.153 120.300 -0.084 0.000 2.200 145 Y HA -0.018 4.547 4.550 0.025 0.000 0.290 145 Y C 1.977 177.837 175.900 -0.066 0.000 1.137 145 Y CA 0.907 58.961 58.100 -0.076 0.000 1.163 145 Y CB -0.602 37.789 38.460 -0.114 0.000 0.988 145 Y HN 0.107 nan 8.280 nan 0.000 0.518 146 L N -0.613 120.498 121.223 -0.186 0.000 2.042 146 L HA -0.303 4.052 4.340 0.026 0.000 0.210 146 L C 2.544 179.284 176.870 -0.216 0.000 1.076 146 L CA 1.481 56.173 54.840 -0.246 0.000 0.749 146 L CB -0.601 41.361 42.059 -0.161 0.000 0.893 146 L HN 0.313 nan 8.230 nan 0.000 0.432 147 M N -0.868 118.645 119.600 -0.145 0.000 2.117 147 M HA -0.146 4.349 4.480 0.026 0.000 0.262 147 M C 2.369 178.619 176.300 -0.084 0.000 1.065 147 M CA 1.914 57.158 55.300 -0.094 0.000 1.114 147 M CB -1.255 31.308 32.600 -0.062 0.000 1.361 147 M HN 0.291 nan 8.290 nan 0.000 0.408 148 T N 1.591 116.085 114.554 -0.100 0.000 2.708 148 T HA -0.126 4.239 4.350 0.026 0.000 0.266 148 T C 1.861 176.567 174.700 0.011 0.000 1.037 148 T CA 1.151 63.243 62.100 -0.014 0.000 1.146 148 T CB -0.502 68.363 68.868 -0.004 0.000 0.865 148 T HN 0.207 nan 8.240 nan 0.000 0.435 149 L N 1.481 122.534 121.223 -0.283 0.000 1.989 149 L HA -0.077 4.279 4.340 0.026 0.000 0.211 149 L C 2.489 179.379 176.870 0.034 0.000 1.071 149 L CA 2.026 56.714 54.840 -0.252 0.000 0.749 149 L CB -0.759 40.965 42.059 -0.559 0.000 0.890 149 L HN 0.274 nan 8.230 nan 0.000 0.431 150 E N -0.828 119.372 120.200 -0.001 0.000 2.085 150 E HA -0.262 4.104 4.350 0.026 0.000 0.194 150 E C 1.691 178.355 176.600 0.108 0.000 0.994 150 E CA 1.449 57.902 56.400 0.089 0.000 0.801 150 E CB -0.093 29.595 29.700 -0.020 0.000 0.743 150 E HN 0.550 nan 8.360 nan 0.000 0.453 151 D N -0.570 119.845 120.400 0.026 0.000 2.265 151 D HA -0.155 4.500 4.640 0.026 0.000 0.208 151 D C 1.005 177.236 176.300 -0.115 0.000 0.977 151 D CA 1.112 55.080 54.000 -0.055 0.000 0.871 151 D CB -0.173 40.545 40.800 -0.137 0.000 0.925 151 D HN 0.422 nan 8.370 nan 0.000 0.485 152 H N -2.032 117.055 119.070 0.028 0.000 2.551 152 H HA 0.145 4.716 4.556 0.025 0.000 0.271 152 H C -0.237 175.103 175.328 0.019 0.000 0.984 152 H CA -0.172 55.882 56.048 0.009 0.000 1.164 152 H CB 0.136 29.853 29.762 -0.075 0.000 1.437 152 H HN 0.084 nan 8.280 nan 0.000 0.550 153 Y N 0.822 121.218 120.300 0.159 0.000 2.309 153 Y HA 0.086 4.652 4.550 0.026 0.000 0.327 153 Y C 0.624 176.675 175.900 0.252 0.000 1.172 153 Y CA -0.147 58.052 58.100 0.164 0.000 1.280 153 Y CB 0.468 38.958 38.460 0.051 0.000 1.234 153 Y HN 0.239 nan 8.280 nan 0.000 0.512 154 H N 1.775 120.961 119.070 0.194 0.000 2.668 154 H HA 0.283 4.854 4.556 0.026 0.000 0.303 154 H C 0.253 175.651 175.328 0.117 0.000 1.074 154 H CA -0.143 55.980 56.048 0.125 0.000 1.406 154 H CB 1.397 31.237 29.762 0.130 0.000 1.442 154 H HN 0.934 nan 8.280 nan 0.000 0.482 155 A N 3.190 126.110 122.820 0.167 0.000 2.119 155 A HA -0.136 4.199 4.320 0.026 0.000 0.216 155 A C 1.688 179.333 177.584 0.102 0.000 1.152 155 A CA 0.869 52.972 52.037 0.111 0.000 0.708 155 A CB -0.062 18.974 19.000 0.060 0.000 0.805 155 A HN 0.827 nan 8.150 nan 0.000 0.460 156 D N -0.335 120.134 120.400 0.114 0.000 2.349 156 D HA 0.033 4.689 4.640 0.026 0.000 0.224 156 D C 0.011 176.390 176.300 0.132 0.000 1.029 156 D CA 0.177 54.239 54.000 0.103 0.000 0.879 156 D CB -0.247 40.603 40.800 0.083 0.000 0.906 156 D HN 0.135 nan 8.370 nan 0.000 0.528 157 V N 1.376 121.393 119.914 0.170 0.000 2.383 157 V HA 0.377 4.513 4.120 0.026 0.000 0.275 157 V C 1.510 177.682 176.094 0.129 0.000 1.036 157 V CA -0.241 62.158 62.300 0.165 0.000 0.889 157 V CB 1.093 33.036 31.823 0.201 0.000 0.985 157 V HN 0.186 nan 8.190 nan 0.000 0.459 158 A N 4.185 127.073 122.820 0.114 0.000 1.902 158 A HA -0.171 4.165 4.320 0.026 0.000 0.217 158 A C 1.796 179.456 177.584 0.127 0.000 1.181 158 A CA 1.936 54.031 52.037 0.097 0.000 0.623 158 A CB -0.347 18.696 19.000 0.073 0.000 0.818 158 A HN 0.920 nan 8.150 nan 0.000 0.443 159 Y N -1.085 119.191 120.300 -0.039 0.000 2.447 159 Y HA 0.200 4.765 4.550 0.025 0.000 0.286 159 Y C 0.800 176.550 175.900 -0.250 0.000 1.153 159 Y CA 0.497 58.510 58.100 -0.144 0.000 1.241 159 Y CB 0.188 38.432 38.460 -0.360 0.000 1.284 159 Y HN 0.357 nan 8.280 nan 0.000 0.520 160 H N 2.223 121.290 119.070 -0.004 0.000 3.195 160 H HA 0.170 4.742 4.556 0.026 0.000 0.241 160 H C -0.806 174.539 175.328 0.028 0.000 1.823 160 H CA -0.056 55.901 56.048 -0.152 0.000 1.466 160 H CB -0.886 28.533 29.762 -0.571 0.000 1.819 160 H HN 0.408 nan 8.280 nan 0.000 0.575 161 N N -0.681 118.073 118.700 0.090 0.000 3.167 161 N HA 0.032 4.787 4.740 0.026 0.000 0.323 161 N C 0.922 176.340 175.510 -0.153 0.000 1.478 161 N CA -0.987 52.146 53.050 0.138 0.000 0.753 161 N CB 0.254 38.804 38.487 0.105 0.000 1.721 161 N HN 0.136 nan 8.380 nan 0.000 0.618 162 N N 0.098 118.668 118.700 -0.217 0.000 2.348 162 N HA -0.141 4.614 4.740 0.026 0.000 0.185 162 N C 1.062 176.363 175.510 -0.349 0.000 1.019 162 N CA 1.276 54.037 53.050 -0.481 0.000 0.880 162 N CB -0.439 37.921 38.487 -0.211 0.000 0.965 162 N HN 0.678 nan 8.380 nan 0.000 0.437 163 I N 0.118 120.585 120.570 -0.172 0.000 2.333 163 I HA -0.168 4.017 4.170 0.026 0.000 0.246 163 I C 2.578 178.650 176.117 -0.075 0.000 1.106 163 I CA 1.016 62.246 61.300 -0.116 0.000 1.411 163 I CB -0.493 37.475 38.000 -0.054 0.000 1.082 163 I HN 0.143 nan 8.210 nan 0.000 0.420 164 H N 1.762 120.717 119.070 -0.192 0.000 2.352 164 H HA -0.149 4.422 4.556 0.025 0.000 0.299 164 H C 2.167 177.285 175.328 -0.350 0.000 1.097 164 H CA 1.821 57.599 56.048 -0.450 0.000 1.311 164 H CB -0.074 29.267 29.762 -0.702 0.000 1.377 164 H HN 0.267 nan 8.280 nan 0.000 0.504 165 A N 1.006 123.504 122.820 -0.536 0.000 1.883 165 A HA -0.137 4.199 4.320 0.026 0.000 0.217 165 A C 2.679 180.036 177.584 -0.378 0.000 1.186 165 A CA 2.125 53.855 52.037 -0.511 0.000 0.624 165 A CB -1.499 16.972 19.000 -0.881 0.000 0.822 165 A HN 0.660 nan 8.150 nan 0.000 0.444 166 A N -0.296 122.318 122.820 -0.344 0.000 1.933 166 A HA -0.198 4.137 4.320 0.026 0.000 0.218 166 A C 1.858 179.298 177.584 -0.241 0.000 1.175 166 A CA 2.213 54.104 52.037 -0.244 0.000 0.628 166 A CB -0.667 18.209 19.000 -0.207 0.000 0.814 166 A HN 0.553 nan 8.150 nan 0.000 0.444 167 D N -0.550 119.674 120.400 -0.293 0.000 2.117 167 D HA -0.104 4.551 4.640 0.026 0.000 0.198 167 D C 1.793 177.876 176.300 -0.362 0.000 0.982 167 D CA 1.475 55.286 54.000 -0.316 0.000 0.828 167 D CB -0.074 40.522 40.800 -0.341 0.000 0.967 167 D HN 0.154 nan 8.370 nan 0.000 0.464 168 V N -0.190 119.460 119.914 -0.441 0.000 2.358 168 V HA -0.182 3.954 4.120 0.026 0.000 0.246 168 V C 2.656 178.609 176.094 -0.235 0.000 1.047 168 V CA 1.128 63.195 62.300 -0.388 0.000 1.035 168 V CB -0.385 31.121 31.823 -0.529 0.000 0.658 168 V HN 0.128 nan 8.190 nan 0.000 0.452 169 V N -0.135 119.669 119.914 -0.185 0.000 2.287 169 V HA -0.316 3.819 4.120 0.026 0.000 0.248 169 V C 2.555 178.636 176.094 -0.022 0.000 1.053 169 V CA 2.400 64.654 62.300 -0.076 0.000 1.027 169 V CB -0.626 31.162 31.823 -0.059 0.000 0.646 169 V HN 0.562 nan 8.190 nan 0.000 0.447 170 Q N -0.275 119.483 119.800 -0.071 0.000 2.119 170 Q HA -0.147 4.208 4.340 0.026 0.000 0.201 170 Q C 2.379 178.400 176.000 0.035 0.000 0.972 170 Q CA 2.001 57.797 55.803 -0.011 0.000 0.847 170 Q CB -0.091 28.600 28.738 -0.078 0.000 0.903 170 Q HN 0.681 nan 8.270 nan 0.000 0.433 171 S N -0.005 115.640 115.700 -0.091 0.000 2.383 171 S HA -0.085 4.401 4.470 0.026 0.000 0.227 171 S C 1.969 176.680 174.600 0.184 0.000 1.026 171 S CA 1.512 59.685 58.200 -0.045 0.000 0.981 171 S CB -0.328 62.697 63.200 -0.293 0.000 0.818 171 S HN 0.430 nan 8.310 nan 0.000 0.472 172 T N 0.919 115.514 114.554 0.070 0.000 2.746 172 T HA -0.152 4.213 4.350 0.026 0.000 0.267 172 T C 1.713 176.493 174.700 0.133 0.000 1.039 172 T CA 1.763 63.902 62.100 0.064 0.000 1.142 172 T CB -0.474 68.394 68.868 -0.000 0.000 0.866 172 T HN 0.641 nan 8.240 nan 0.000 0.444 173 H N 0.868 119.977 119.070 0.066 0.000 2.390 173 H HA -0.061 4.511 4.556 0.026 0.000 0.298 173 H C 1.915 177.319 175.328 0.127 0.000 1.106 173 H CA 1.612 57.713 56.048 0.087 0.000 1.297 173 H CB -0.471 29.337 29.762 0.077 0.000 1.375 173 H HN 0.158 nan 8.280 nan 0.000 0.509 174 V N 0.547 120.520 119.914 0.098 0.000 2.323 174 V HA -0.200 3.936 4.120 0.026 0.000 0.244 174 V C 2.692 178.850 176.094 0.107 0.000 1.041 174 V CA 1.673 64.032 62.300 0.098 0.000 1.025 174 V CB -0.624 31.428 31.823 0.382 0.000 0.656 174 V HN 0.404 nan 8.190 nan 0.000 0.451 175 L N -0.525 120.811 121.223 0.188 0.000 2.127 175 L HA -0.210 4.145 4.340 0.026 0.000 0.211 175 L C 2.382 179.363 176.870 0.186 0.000 1.089 175 L CA 1.414 56.359 54.840 0.175 0.000 0.757 175 L CB -0.619 41.504 42.059 0.106 0.000 0.899 175 L HN 0.302 nan 8.230 nan 0.000 0.434 176 L N -1.061 120.229 121.223 0.112 0.000 2.265 176 L HA -0.163 4.192 4.340 0.026 0.000 0.215 176 L C 2.032 178.969 176.870 0.111 0.000 1.117 176 L CA 0.816 55.730 54.840 0.123 0.000 0.782 176 L CB -0.210 41.887 42.059 0.064 0.000 0.914 176 L HN 0.150 nan 8.230 nan 0.000 0.441 177 S N -1.376 114.345 115.700 0.035 0.000 2.572 177 S HA 0.038 4.524 4.470 0.026 0.000 0.228 177 S C 0.696 175.317 174.600 0.035 0.000 0.963 177 S CA -0.164 58.042 58.200 0.011 0.000 0.939 177 S CB -0.146 63.012 63.200 -0.069 0.000 0.804 177 S HN 0.481 nan 8.310 nan 0.000 0.480 178 T N 1.360 115.959 114.554 0.076 0.000 2.940 178 T HA 0.117 4.482 4.350 0.026 0.000 0.309 178 T C -1.930 172.785 174.700 0.025 0.000 1.056 178 T CA -1.038 61.096 62.100 0.055 0.000 1.137 178 T CB 0.399 69.320 68.868 0.089 0.000 0.976 178 T HN -0.076 nan 8.240 nan 0.000 0.547 179 P HA -0.100 nan 4.420 nan 0.000 0.216 179 P C 1.698 178.977 177.300 -0.034 0.000 1.153 179 P CA 1.455 64.543 63.100 -0.020 0.000 0.858 179 P CB -0.266 31.415 31.700 -0.032 0.000 0.789 180 A N -1.235 121.555 122.820 -0.050 0.000 2.131 180 A HA -0.122 4.213 4.320 0.026 0.000 0.220 180 A C 1.802 179.337 177.584 -0.082 0.000 1.158 180 A CA 1.302 53.292 52.037 -0.078 0.000 0.665 180 A CB -1.342 17.588 19.000 -0.117 0.000 0.795 180 A HN 0.205 nan 8.150 nan 0.000 0.460 181 L N -0.655 120.543 121.223 -0.042 0.000 2.857 181 L HA 0.173 4.529 4.340 0.026 0.000 0.249 181 L C 0.345 177.193 176.870 -0.038 0.000 1.172 181 L CA -0.431 54.383 54.840 -0.043 0.000 0.980 181 L CB 0.152 42.271 42.059 0.100 0.000 1.299 181 L HN 0.251 nan 8.230 nan 0.000 0.535 182 E N 1.772 121.952 120.200 -0.033 0.000 2.585 182 E HA 0.065 4.431 4.350 0.026 0.000 0.252 182 E C 1.188 177.764 176.600 -0.041 0.000 0.981 182 E CA 0.879 57.266 56.400 -0.022 0.000 0.943 182 E CB 0.502 30.187 29.700 -0.024 0.000 0.923 182 E HN 0.315 nan 8.360 nan 0.000 0.486 183 A N 3.013 125.823 122.820 -0.017 0.000 3.100 183 A HA -0.273 4.063 4.320 0.026 0.000 0.268 183 A C 1.508 179.049 177.584 -0.071 0.000 1.227 183 A CA 1.256 53.280 52.037 -0.023 0.000 0.967 183 A CB -2.173 16.813 19.000 -0.024 0.000 1.066 183 A HN 0.519 nan 8.150 nan 0.000 0.787 184 V N -1.766 118.055 119.914 -0.156 0.000 2.358 184 V HA -0.048 4.087 4.120 0.026 0.000 0.246 184 V C 1.319 177.180 176.094 -0.388 0.000 1.047 184 V CA 2.046 64.136 62.300 -0.351 0.000 1.035 184 V CB -0.511 30.941 31.823 -0.618 0.000 0.658 184 V HN 0.540 nan 8.190 nan 0.000 0.452 185 F N 0.687 120.648 119.950 0.019 0.000 2.399 185 F HA 0.445 4.987 4.527 0.024 0.000 0.334 185 F C 1.051 176.875 175.800 0.039 0.000 1.097 185 F CA -0.926 57.092 58.000 0.030 0.000 1.076 185 F CB 0.662 39.686 39.000 0.039 0.000 1.162 185 F HN -0.010 nan 8.300 nan 0.000 0.495 186 T N -1.989 112.717 114.554 0.253 0.000 2.766 186 T HA 0.081 4.447 4.350 0.026 0.000 0.295 186 T C 0.820 175.635 174.700 0.191 0.000 1.024 186 T CA -0.698 61.505 62.100 0.172 0.000 1.018 186 T CB 0.677 69.636 68.868 0.152 0.000 1.002 186 T HN 0.512 nan 8.240 nan 0.000 0.532 187 D N -0.171 120.332 120.400 0.173 0.000 2.178 187 D HA -0.063 4.592 4.640 0.026 0.000 0.201 187 D C 1.829 178.346 176.300 0.362 0.000 0.980 187 D CA 0.645 54.780 54.000 0.226 0.000 0.842 187 D CB -0.202 40.665 40.800 0.112 0.000 0.948 187 D HN 0.380 nan 8.370 nan 0.000 0.472 188 L N 1.069 122.485 121.223 0.323 0.000 2.131 188 L HA -0.054 4.302 4.340 0.026 0.000 0.206 188 L C 1.915 178.807 176.870 0.037 0.000 1.087 188 L CA 1.536 56.465 54.840 0.149 0.000 0.767 188 L CB -0.204 41.916 42.059 0.103 0.000 0.917 188 L HN -0.126 nan 8.230 nan 0.000 0.441 189 E N -0.603 119.654 120.200 0.095 0.000 2.150 189 E HA -0.171 4.194 4.350 0.026 0.000 0.193 189 E C 2.216 178.800 176.600 -0.026 0.000 0.985 189 E CA 1.284 57.712 56.400 0.046 0.000 0.814 189 E CB -0.068 29.711 29.700 0.133 0.000 0.752 189 E HN 0.531 nan 8.360 nan 0.000 0.466 190 I N 0.475 121.066 120.570 0.035 0.000 2.233 190 I HA -0.222 3.963 4.170 0.026 0.000 0.243 190 I C 2.285 178.407 176.117 0.009 0.000 1.093 190 I CA 0.349 61.659 61.300 0.016 0.000 1.380 190 I CB -0.076 37.973 38.000 0.082 0.000 1.067 190 I HN 0.138 nan 8.210 nan 0.000 0.413 191 L N 1.262 122.486 121.223 0.002 0.000 2.051 191 L HA -0.252 4.103 4.340 0.026 0.000 0.214 191 L C 2.510 179.404 176.870 0.039 0.000 1.076 191 L CA 2.327 57.133 54.840 -0.057 0.000 0.758 191 L CB -0.839 41.064 42.059 -0.261 0.000 0.890 191 L HN 0.238 nan 8.230 nan 0.000 0.433 192 A N -0.963 121.854 122.820 -0.006 0.000 1.898 192 A HA -0.024 4.311 4.320 0.026 0.000 0.216 192 A C 2.423 180.077 177.584 0.117 0.000 1.181 192 A CA 1.675 53.748 52.037 0.060 0.000 0.620 192 A CB -1.085 17.923 19.000 0.014 0.000 0.819 192 A HN 0.565 nan 8.150 nan 0.000 0.442 193 A N -0.293 122.545 122.820 0.030 0.000 1.930 193 A HA -0.012 4.323 4.320 0.026 0.000 0.217 193 A C 2.106 179.726 177.584 0.061 0.000 1.175 193 A CA 1.476 53.514 52.037 0.003 0.000 0.627 193 A CB -0.498 18.441 19.000 -0.101 0.000 0.815 193 A HN 0.486 nan 8.150 nan 0.000 0.443 194 I N -2.258 118.381 120.570 0.115 0.000 2.277 194 I HA -0.127 4.059 4.170 0.026 0.000 0.243 194 I C 2.283 178.552 176.117 0.253 0.000 1.094 194 I CA 1.073 62.477 61.300 0.174 0.000 1.393 194 I CB -0.280 37.847 38.000 0.211 0.000 1.078 194 I HN 0.411 nan 8.210 nan 0.000 0.417 195 F N 1.963 122.027 119.950 0.189 0.000 2.095 195 F HA -0.272 4.270 4.527 0.026 0.000 0.298 195 F C 2.472 178.351 175.800 0.131 0.000 1.104 195 F CA 1.512 59.641 58.000 0.214 0.000 1.232 195 F CB -0.382 38.779 39.000 0.268 0.000 0.987 195 F HN 0.016 nan 8.300 nan 0.000 0.475 196 A N -0.439 122.480 122.820 0.166 0.000 1.883 196 A HA -0.212 4.123 4.320 0.026 0.000 0.217 196 A C 2.381 179.963 177.584 -0.002 0.000 1.186 196 A CA 2.221 54.290 52.037 0.052 0.000 0.624 196 A CB -1.408 17.655 19.000 0.105 0.000 0.822 196 A HN 0.438 nan 8.150 nan 0.000 0.444 197 S N -0.204 115.493 115.700 -0.005 0.000 2.374 197 S HA -0.135 4.350 4.470 0.026 0.000 0.227 197 S C 2.260 176.888 174.600 0.048 0.000 1.037 197 S CA 1.381 59.550 58.200 -0.051 0.000 1.024 197 S CB -0.510 62.645 63.200 -0.074 0.000 0.861 197 S HN 0.833 nan 8.310 nan 0.000 0.456 198 A N 1.575 124.382 122.820 -0.021 0.000 1.930 198 A HA -0.011 4.324 4.320 0.026 0.000 0.217 198 A C 2.040 179.610 177.584 -0.024 0.000 1.175 198 A CA 1.443 53.452 52.037 -0.047 0.000 0.627 198 A CB -0.663 18.301 19.000 -0.059 0.000 0.815 198 A HN 0.699 nan 8.150 nan 0.000 0.443 199 I N -3.155 117.317 120.570 -0.163 0.000 3.883 199 I HA 0.076 4.262 4.170 0.026 0.000 0.326 199 I C 1.831 177.902 176.117 -0.077 0.000 1.283 199 I CA 0.628 61.829 61.300 -0.165 0.000 1.161 199 I CB -0.509 37.249 38.000 -0.404 0.000 1.012 199 I HN 0.469 nan 8.210 nan 0.000 0.421 200 H N 0.400 119.433 119.070 -0.062 0.000 2.543 200 H HA -0.063 4.509 4.556 0.026 0.000 0.286 200 H C 0.139 175.347 175.328 -0.201 0.000 1.037 200 H CA 1.196 57.220 56.048 -0.040 0.000 1.250 200 H CB -0.153 29.610 29.762 0.002 0.000 1.373 200 H HN 0.408 nan 8.280 nan 0.000 0.580 201 D N 0.682 120.564 120.400 -0.863 0.000 2.539 201 D HA 0.085 4.740 4.640 0.026 0.000 0.232 201 D C 0.003 175.759 176.300 -0.907 0.000 1.256 201 D CA -0.280 53.055 54.000 -1.108 0.000 0.810 201 D CB 0.939 41.469 40.800 -0.451 0.000 1.090 201 D HN 0.109 nan 8.370 nan 0.000 0.519 202 V N 1.680 121.068 119.914 -0.876 0.000 2.752 202 V HA -0.095 4.041 4.120 0.026 0.000 0.306 202 V C 0.709 176.571 176.094 -0.386 0.000 1.099 202 V CA 1.162 62.809 62.300 -1.087 0.000 1.240 202 V CB 0.488 31.891 31.823 -0.700 0.000 0.887 202 V HN 0.397 nan 8.190 nan 0.000 0.499 203 D N 3.016 123.203 120.400 -0.356 0.000 2.945 203 D HA -0.219 4.437 4.640 0.026 0.000 0.225 203 D C 0.180 176.426 176.300 -0.089 0.000 1.158 203 D CA 1.319 55.298 54.000 -0.036 0.000 0.805 203 D CB -1.481 39.407 40.800 0.146 0.000 1.098 203 D HN 0.904 nan 8.370 nan 0.000 0.426 204 H N 0.037 118.979 119.070 -0.213 0.000 2.886 204 H HA 0.140 4.711 4.556 0.026 0.000 0.329 204 H C -1.524 173.591 175.328 -0.355 0.000 1.044 204 H CA -0.202 55.793 56.048 -0.089 0.000 1.456 204 H CB 1.277 31.015 29.762 -0.040 0.000 1.464 204 H HN 0.135 nan 8.280 nan 0.000 0.573 205 P HA 0.106 nan 4.420 nan 0.000 0.255 205 P C 0.580 177.983 177.300 0.172 0.000 1.248 205 P CA 1.009 64.122 63.100 0.022 0.000 0.807 205 P CB 0.563 32.289 31.700 0.044 0.000 1.150 206 G N -0.116 108.930 108.800 0.410 0.000 2.132 206 G HA2 -0.153 3.822 3.960 0.026 0.000 0.234 206 G HA3 -0.153 3.822 3.960 0.026 0.000 0.234 206 G C -0.010 174.971 174.900 0.136 0.000 0.989 206 G CA 0.070 45.338 45.100 0.279 0.000 0.676 206 G HN 0.555 nan 8.290 nan 0.000 0.522 207 V N -2.076 117.885 119.914 0.078 0.000 3.007 207 V HA 0.949 5.085 4.120 0.026 0.000 0.311 207 V C 0.488 176.572 176.094 -0.015 0.000 1.120 207 V CA -0.151 62.065 62.300 -0.139 0.000 0.980 207 V CB 1.536 33.034 31.823 -0.541 0.000 1.033 207 V HN 1.396 nan 8.190 nan 0.000 0.429 208 S N 1.873 117.560 115.700 -0.022 0.000 2.624 208 S HA 0.286 4.771 4.470 0.026 0.000 0.263 208 S C 0.839 175.464 174.600 0.043 0.000 1.287 208 S CA -0.090 58.121 58.200 0.019 0.000 0.990 208 S CB 0.524 63.711 63.200 -0.022 0.000 0.950 208 S HN 0.816 nan 8.310 nan 0.000 0.561 209 N N 0.868 119.578 118.700 0.016 0.000 2.061 209 N HA -0.185 4.571 4.740 0.026 0.000 0.193 209 N C 1.731 177.267 175.510 0.043 0.000 1.030 209 N CA 1.799 54.857 53.050 0.012 0.000 0.856 209 N CB -0.787 37.702 38.487 0.005 0.000 1.023 209 N HN 0.784 nan 8.380 nan 0.000 0.424 210 Q N 0.029 119.859 119.800 0.051 0.000 2.124 210 Q HA -0.032 4.323 4.340 0.026 0.000 0.202 210 Q C 1.830 177.870 176.000 0.066 0.000 0.977 210 Q CA 1.073 56.903 55.803 0.044 0.000 0.850 210 Q CB -0.503 28.255 28.738 0.032 0.000 0.901 210 Q HN 0.427 nan 8.270 nan 0.000 0.429 211 F N -0.355 119.566 119.950 -0.049 0.000 2.146 211 F HA -0.079 4.463 4.527 0.026 0.000 0.298 211 F C 1.445 177.224 175.800 -0.035 0.000 1.096 211 F CA 1.133 59.107 58.000 -0.043 0.000 1.275 211 F CB -0.068 38.903 39.000 -0.049 0.000 1.008 211 F HN 0.089 nan 8.300 nan 0.000 0.480 212 L N -0.054 121.274 121.223 0.177 0.000 2.046 212 L HA -0.223 4.133 4.340 0.026 0.000 0.208 212 L C 2.418 179.250 176.870 -0.063 0.000 1.077 212 L CA 1.328 56.196 54.840 0.047 0.000 0.747 212 L CB -0.714 41.384 42.059 0.065 0.000 0.896 212 L HN 0.184 nan 8.230 nan 0.000 0.432 213 I N 0.057 120.602 120.570 -0.043 0.000 2.113 213 I HA -0.308 3.878 4.170 0.026 0.000 0.238 213 I C 2.178 178.236 176.117 -0.098 0.000 1.070 213 I CA 1.368 62.637 61.300 -0.052 0.000 1.332 213 I CB -0.489 37.497 38.000 -0.025 0.000 1.044 213 I HN 0.309 nan 8.210 nan 0.000 0.402 214 N N 0.354 118.977 118.700 -0.128 0.000 2.258 214 N HA -0.158 4.597 4.740 0.026 0.000 0.187 214 N C 1.601 176.968 175.510 -0.237 0.000 1.012 214 N CA 1.904 54.854 53.050 -0.166 0.000 0.870 214 N CB -0.721 37.669 38.487 -0.160 0.000 0.977 214 N HN 0.504 nan 8.380 nan 0.000 0.434 215 T N -2.253 112.090 114.554 -0.351 0.000 3.188 215 T HA 0.119 4.484 4.350 0.026 0.000 0.250 215 T C 0.079 174.668 174.700 -0.184 0.000 1.077 215 T CA -0.491 61.408 62.100 -0.335 0.000 0.967 215 T CB -0.294 68.247 68.868 -0.546 0.000 1.006 215 T HN 0.066 nan 8.240 nan 0.000 0.552 216 N N 2.265 120.883 118.700 -0.137 0.000 2.714 216 N HA -0.161 4.594 4.740 0.026 0.000 0.253 216 N C 0.109 175.576 175.510 -0.072 0.000 1.024 216 N CA 1.057 54.056 53.050 -0.086 0.000 0.726 216 N CB -1.818 36.627 38.487 -0.070 0.000 0.908 216 N HN 0.894 nan 8.380 nan 0.000 0.542 217 S N -1.144 114.514 115.700 -0.069 0.000 2.608 217 S HA 0.217 4.703 4.470 0.026 0.000 0.261 217 S C 1.248 175.823 174.600 -0.041 0.000 1.314 217 S CA -0.489 57.684 58.200 -0.045 0.000 0.992 217 S CB 1.626 64.812 63.200 -0.024 0.000 0.935 217 S HN 0.293 nan 8.310 nan 0.000 0.564 218 E N 0.031 120.207 120.200 -0.040 0.000 2.150 218 E HA -0.041 4.324 4.350 0.026 0.000 0.193 218 E C 1.771 178.330 176.600 -0.069 0.000 0.985 218 E CA 0.810 57.179 56.400 -0.053 0.000 0.814 218 E CB -0.323 29.348 29.700 -0.048 0.000 0.752 218 E HN 0.575 nan 8.360 nan 0.000 0.466 219 L N 0.308 121.494 121.223 -0.061 0.000 2.056 219 L HA -0.134 4.221 4.340 0.026 0.000 0.207 219 L C 2.568 179.467 176.870 0.047 0.000 1.078 219 L CA 0.947 55.774 54.840 -0.023 0.000 0.749 219 L CB -0.432 41.584 42.059 -0.071 0.000 0.901 219 L HN 0.150 nan 8.230 nan 0.000 0.433 220 A N -0.056 122.772 122.820 0.013 0.000 1.933 220 A HA -0.214 4.122 4.320 0.026 0.000 0.218 220 A C 2.206 179.793 177.584 0.005 0.000 1.175 220 A CA 1.529 53.581 52.037 0.025 0.000 0.628 220 A CB -0.568 18.428 19.000 -0.007 0.000 0.814 220 A HN 0.346 nan 8.150 nan 0.000 0.444 221 L N -1.302 119.902 121.223 -0.031 0.000 2.027 221 L HA -0.112 4.243 4.340 0.026 0.000 0.206 221 L C 2.456 179.273 176.870 -0.088 0.000 1.074 221 L CA 2.535 57.344 54.840 -0.051 0.000 0.745 221 L CB -0.432 41.593 42.059 -0.056 0.000 0.898 221 L HN 0.416 nan 8.230 nan 0.000 0.433 222 M N -0.896 118.612 119.600 -0.153 0.000 2.082 222 M HA -0.279 4.217 4.480 0.026 0.000 0.258 222 M C 1.368 177.431 176.300 -0.396 0.000 1.069 222 M CA 1.996 57.097 55.300 -0.332 0.000 1.102 222 M CB -0.489 31.802 32.600 -0.515 0.000 1.336 222 M HN 0.331 nan 8.290 nan 0.000 0.404 223 Y N 0.398 120.683 120.300 -0.025 0.000 2.524 223 Y HA 0.308 4.874 4.550 0.026 0.000 0.266 223 Y C 0.408 176.299 175.900 -0.015 0.000 1.180 223 Y CA -0.506 57.584 58.100 -0.017 0.000 1.244 223 Y CB -0.499 37.949 38.460 -0.020 0.000 1.125 223 Y HN 0.345 nan 8.280 nan 0.000 0.524 224 N N 1.304 120.046 118.700 0.070 0.000 2.727 224 N HA -0.244 4.511 4.740 0.026 0.000 0.249 224 N C -0.648 174.891 175.510 0.049 0.000 1.048 224 N CA 1.347 54.423 53.050 0.043 0.000 0.714 224 N CB -1.107 37.402 38.487 0.036 0.000 0.959 224 N HN 0.471 nan 8.380 nan 0.000 0.544 225 D N -2.208 118.223 120.400 0.052 0.000 3.077 225 D HA -0.172 4.483 4.640 0.026 0.000 0.217 225 D C 0.125 176.447 176.300 0.037 0.000 1.162 225 D CA 1.839 55.859 54.000 0.034 0.000 0.943 225 D CB -1.440 39.369 40.800 0.015 0.000 1.122 225 D HN 0.721 nan 8.370 nan 0.000 0.413 226 S N -0.997 114.736 115.700 0.055 0.000 2.552 226 S HA 0.503 4.988 4.470 0.026 0.000 0.314 226 S C 0.355 174.961 174.600 0.010 0.000 1.099 226 S CA 0.351 58.573 58.200 0.036 0.000 1.070 226 S CB 2.005 65.229 63.200 0.040 0.000 0.998 226 S HN 0.232 nan 8.310 nan 0.000 0.474 227 S N 2.634 118.328 115.700 -0.009 0.000 3.477 227 S HA -0.138 4.347 4.470 0.026 0.000 0.371 227 S C 1.237 175.761 174.600 -0.126 0.000 0.965 227 S CA 0.607 58.779 58.200 -0.047 0.000 1.239 227 S CB -2.039 61.134 63.200 -0.045 0.000 0.918 227 S HN 0.801 nan 8.310 nan 0.000 0.498 228 V N 0.538 120.395 119.914 -0.094 0.000 2.255 228 V HA -0.237 3.898 4.120 0.026 0.000 0.247 228 V C 2.226 178.151 176.094 -0.282 0.000 1.051 228 V CA 2.418 64.642 62.300 -0.127 0.000 1.018 228 V CB -0.441 31.370 31.823 -0.020 0.000 0.641 228 V HN 0.682 nan 8.190 nan 0.000 0.445 229 L N -0.558 120.507 121.223 -0.263 0.000 2.072 229 L HA -0.145 4.210 4.340 0.026 0.000 0.205 229 L C 2.637 179.125 176.870 -0.636 0.000 1.079 229 L CA 1.325 55.883 54.840 -0.471 0.000 0.752 229 L CB -0.490 41.321 42.059 -0.412 0.000 0.906 229 L HN 0.340 nan 8.230 nan 0.000 0.436 230 E N -0.097 119.936 120.200 -0.279 0.000 2.106 230 E HA -0.168 4.197 4.350 0.026 0.000 0.192 230 E C 1.935 178.423 176.600 -0.186 0.000 0.984 230 E CA 0.771 57.114 56.400 -0.096 0.000 0.806 230 E CB -0.275 29.450 29.700 0.040 0.000 0.750 230 E HN 0.326 nan 8.360 nan 0.000 0.458 231 N N 0.124 118.616 118.700 -0.346 0.000 2.104 231 N HA -0.201 4.554 4.740 0.026 0.000 0.190 231 N C 1.813 177.061 175.510 -0.436 0.000 1.024 231 N CA 1.390 54.147 53.050 -0.489 0.000 0.853 231 N CB -0.290 37.580 38.487 -1.027 0.000 1.008 231 N HN 0.271 nan 8.380 nan 0.000 0.424 232 H N 0.788 119.488 119.070 -0.615 0.000 2.357 232 H HA -0.047 4.524 4.556 0.026 0.000 0.301 232 H C 1.805 177.035 175.328 -0.163 0.000 1.082 232 H CA 1.704 57.574 56.048 -0.297 0.000 1.342 232 H CB -0.177 29.420 29.762 -0.274 0.000 1.389 232 H HN 0.303 nan 8.280 nan 0.000 0.511 233 H N -0.011 118.953 119.070 -0.176 0.000 2.352 233 H HA -0.126 4.446 4.556 0.026 0.000 0.299 233 H C 2.631 177.881 175.328 -0.130 0.000 1.097 233 H CA 1.507 57.433 56.048 -0.203 0.000 1.311 233 H CB -0.619 29.072 29.762 -0.118 0.000 1.377 233 H HN 0.352 nan 8.280 nan 0.000 0.504 234 L N 0.036 121.308 121.223 0.083 0.000 2.017 234 L HA -0.141 4.214 4.340 0.026 0.000 0.208 234 L C 2.855 179.877 176.870 0.255 0.000 1.073 234 L CA 1.123 56.085 54.840 0.203 0.000 0.745 234 L CB -0.482 41.718 42.059 0.235 0.000 0.894 234 L HN 0.237 nan 8.230 nan 0.000 0.432 235 A N -0.723 122.180 122.820 0.139 0.000 1.898 235 A HA -0.132 4.203 4.320 0.026 0.000 0.216 235 A C 2.306 179.944 177.584 0.090 0.000 1.181 235 A CA 1.628 53.766 52.037 0.168 0.000 0.620 235 A CB -0.765 18.348 19.000 0.187 0.000 0.819 235 A HN 0.198 nan 8.150 nan 0.000 0.442 236 V N -0.095 119.764 119.914 -0.091 0.000 2.295 236 V HA -0.169 3.966 4.120 0.026 0.000 0.246 236 V C 2.843 178.895 176.094 -0.070 0.000 1.049 236 V CA 2.001 64.209 62.300 -0.153 0.000 1.024 236 V CB -1.442 30.178 31.823 -0.337 0.000 0.648 236 V HN 0.599 nan 8.190 nan 0.000 0.447 237 G N -0.910 107.855 108.800 -0.058 0.000 2.442 237 G HA2 -0.243 3.733 3.960 0.026 0.000 0.219 237 G HA3 -0.243 3.733 3.960 0.026 0.000 0.219 237 G C 1.469 176.416 174.900 0.078 0.000 1.141 237 G CA 0.829 45.903 45.100 -0.045 0.000 0.763 237 G HN 0.451 nan 8.290 nan 0.000 0.554 238 F N 0.743 120.829 119.950 0.227 0.000 2.163 238 F HA 0.125 4.667 4.527 0.026 0.000 0.297 238 F C 2.568 178.456 175.800 0.147 0.000 1.094 238 F CA 1.466 59.603 58.000 0.228 0.000 1.290 238 F CB -0.188 38.917 39.000 0.175 0.000 1.017 238 F HN 0.063 nan 8.300 nan 0.000 0.483 239 K N 0.709 121.264 120.400 0.259 0.000 2.097 239 K HA -0.155 4.181 4.320 0.026 0.000 0.206 239 K C 1.947 178.619 176.600 0.119 0.000 1.049 239 K CA 1.153 57.533 56.287 0.154 0.000 0.933 239 K CB -0.317 32.237 32.500 0.090 0.000 0.717 239 K HN 0.265 nan 8.250 nan 0.000 0.442 240 L N 0.944 122.234 121.223 0.112 0.000 2.191 240 L HA -0.168 4.188 4.340 0.026 0.000 0.212 240 L C 2.091 179.107 176.870 0.244 0.000 1.103 240 L CA 0.683 55.594 54.840 0.119 0.000 0.769 240 L CB -0.370 41.711 42.059 0.038 0.000 0.908 240 L HN 0.231 nan 8.230 nan 0.000 0.438 241 L N -0.613 120.751 121.223 0.234 0.000 2.263 241 L HA -0.254 4.102 4.340 0.026 0.000 0.216 241 L C 2.274 179.180 176.870 0.060 0.000 1.111 241 L CA 1.192 56.063 54.840 0.052 0.000 0.773 241 L CB -0.427 41.606 42.059 -0.043 0.000 0.906 241 L HN 0.384 nan 8.230 nan 0.000 0.439 242 Q N -0.610 119.243 119.800 0.088 0.000 2.425 242 Q HA 0.039 4.395 4.340 0.026 0.000 0.204 242 Q C 0.225 176.261 176.000 0.061 0.000 0.933 242 Q CA -0.008 55.835 55.803 0.066 0.000 0.939 242 Q CB 0.285 29.064 28.738 0.068 0.000 1.044 242 Q HN 0.509 nan 8.270 nan 0.000 0.513 243 E N 1.423 121.668 120.200 0.074 0.000 2.408 243 E HA -0.020 4.346 4.350 0.026 0.000 0.259 243 E C -0.290 176.344 176.600 0.055 0.000 1.110 243 E CA -0.301 56.138 56.400 0.066 0.000 0.929 243 E CB 0.490 30.236 29.700 0.076 0.000 0.971 243 E HN -0.002 nan 8.360 nan 0.000 0.438 244 E N 2.129 122.355 120.200 0.044 0.000 2.694 244 E HA -0.209 4.157 4.350 0.026 0.000 0.250 244 E C -0.196 176.424 176.600 0.033 0.000 0.963 244 E CA 0.492 56.912 56.400 0.034 0.000 0.949 244 E CB -0.257 29.460 29.700 0.029 0.000 0.911 244 E HN 0.525 nan 8.360 nan 0.000 0.500 245 N N 2.542 121.257 118.700 0.025 0.000 2.725 245 N HA -0.235 4.521 4.740 0.026 0.000 0.249 245 N C -0.570 174.956 175.510 0.026 0.000 1.103 245 N CA 1.148 54.209 53.050 0.019 0.000 0.707 245 N CB -1.467 37.028 38.487 0.014 0.000 1.043 245 N HN 0.505 nan 8.380 nan 0.000 0.553 246 C N -1.060 118.264 119.300 0.041 0.000 3.038 246 C HA 0.245 4.721 4.460 0.026 0.000 0.279 246 C C 0.723 175.681 174.990 -0.052 0.000 1.276 246 C CA -0.649 58.418 59.018 0.082 0.000 1.697 246 C CB -0.602 27.258 27.740 0.200 0.000 2.032 246 C HN 0.449 nan 8.230 nan 0.000 0.636 247 D N 2.055 122.408 120.400 -0.078 0.000 2.470 247 D HA 0.115 4.770 4.640 0.026 0.000 0.226 247 D C 1.305 177.469 176.300 -0.226 0.000 1.196 247 D CA -0.143 53.761 54.000 -0.160 0.000 0.979 247 D CB -0.109 40.657 40.800 -0.057 0.000 1.059 247 D HN 0.592 nan 8.370 nan 0.000 0.515 248 I N -1.171 119.113 120.570 -0.477 0.000 3.001 248 I HA -0.027 4.158 4.170 0.026 0.000 0.268 248 I C 0.477 176.385 176.117 -0.348 0.000 1.267 248 I CA 0.549 61.583 61.300 -0.444 0.000 1.472 248 I CB -0.286 37.361 38.000 -0.588 0.000 1.089 248 I HN 0.015 nan 8.210 nan 0.000 0.468 249 F N 2.110 121.964 119.950 -0.160 0.000 2.641 249 F HA 0.179 4.721 4.527 0.025 0.000 0.302 249 F C 2.338 178.096 175.800 -0.070 0.000 1.098 249 F CA -0.669 57.244 58.000 -0.145 0.000 1.318 249 F CB -0.751 38.120 39.000 -0.215 0.000 1.035 249 F HN 0.246 nan 8.300 nan 0.000 0.551 250 Q N 0.013 119.861 119.800 0.080 0.000 2.234 250 Q HA -0.189 4.166 4.340 0.026 0.000 0.206 250 Q C 0.502 176.546 176.000 0.073 0.000 0.980 250 Q CA 1.763 57.603 55.803 0.061 0.000 0.869 250 Q CB -0.344 28.412 28.738 0.030 0.000 0.912 250 Q HN 0.229 nan 8.270 nan 0.000 0.436 251 N N 0.039 118.798 118.700 0.099 0.000 2.214 251 N HA 0.189 4.944 4.740 0.026 0.000 0.214 251 N C -0.762 174.825 175.510 0.128 0.000 1.132 251 N CA -0.105 53.006 53.050 0.103 0.000 0.856 251 N CB 0.504 39.053 38.487 0.103 0.000 1.020 251 N HN 0.124 nan 8.380 nan 0.000 0.509 252 L N 1.278 122.574 121.223 0.122 0.000 2.436 252 L HA 0.132 4.487 4.340 0.026 0.000 0.265 252 L C 1.432 178.334 176.870 0.053 0.000 1.168 252 L CA 0.045 54.939 54.840 0.091 0.000 0.815 252 L CB 0.456 42.505 42.059 -0.017 0.000 1.109 252 L HN 0.126 nan 8.230 nan 0.000 0.462 253 T N -1.065 113.516 114.554 0.046 0.000 2.813 253 T HA 0.098 4.463 4.350 0.026 0.000 0.297 253 T C 1.141 175.840 174.700 -0.002 0.000 1.036 253 T CA -0.321 61.793 62.100 0.024 0.000 1.044 253 T CB 0.400 69.283 68.868 0.025 0.000 0.993 253 T HN 0.675 nan 8.240 nan 0.000 0.535 254 K N 0.677 121.073 120.400 -0.006 0.000 2.113 254 K HA -0.213 4.122 4.320 0.026 0.000 0.208 254 K C 2.149 178.726 176.600 -0.039 0.000 1.047 254 K CA 1.599 57.873 56.287 -0.022 0.000 0.928 254 K CB -0.158 32.331 32.500 -0.017 0.000 0.716 254 K HN 0.717 nan 8.250 nan 0.000 0.446 255 K N 0.501 120.882 120.400 -0.031 0.000 2.116 255 K HA -0.129 4.207 4.320 0.026 0.000 0.203 255 K C 2.081 178.649 176.600 -0.052 0.000 1.052 255 K CA 1.087 57.351 56.287 -0.039 0.000 0.952 255 K CB 0.042 32.528 32.500 -0.024 0.000 0.729 255 K HN 0.256 nan 8.250 nan 0.000 0.446 256 Q N 0.355 120.130 119.800 -0.042 0.000 2.045 256 Q HA -0.179 4.177 4.340 0.026 0.000 0.206 256 Q C 2.303 178.209 176.000 -0.156 0.000 0.991 256 Q CA 1.697 57.458 55.803 -0.070 0.000 0.851 256 Q CB -0.134 28.587 28.738 -0.028 0.000 0.911 256 Q HN 0.236 nan 8.270 nan 0.000 0.418 257 R N 0.563 120.969 120.500 -0.157 0.000 2.105 257 R HA -0.210 4.145 4.340 0.026 0.000 0.239 257 R C 2.351 178.541 176.300 -0.183 0.000 1.135 257 R CA 1.761 57.733 56.100 -0.215 0.000 0.967 257 R CB -0.131 30.093 30.300 -0.127 0.000 0.861 257 R HN 0.387 nan 8.270 nan 0.000 0.442 258 Q N -0.287 119.436 119.800 -0.129 0.000 2.079 258 Q HA -0.104 4.251 4.340 0.026 0.000 0.200 258 Q C 1.695 177.624 176.000 -0.118 0.000 0.974 258 Q CA 1.912 57.645 55.803 -0.118 0.000 0.840 258 Q CB 0.065 28.748 28.738 -0.092 0.000 0.898 258 Q HN 0.213 nan 8.270 nan 0.000 0.430 259 S N 1.336 116.971 115.700 -0.109 0.000 2.368 259 S HA -0.125 4.360 4.470 0.026 0.000 0.224 259 S C 1.889 176.448 174.600 -0.069 0.000 1.029 259 S CA 1.085 59.233 58.200 -0.086 0.000 0.988 259 S CB -0.363 62.804 63.200 -0.055 0.000 0.838 259 S HN 0.449 nan 8.310 nan 0.000 0.462 260 L N 1.947 123.084 121.223 -0.142 0.000 1.970 260 L HA -0.164 4.191 4.340 0.026 0.000 0.212 260 L C 2.544 179.375 176.870 -0.065 0.000 1.071 260 L CA 1.831 56.559 54.840 -0.186 0.000 0.751 260 L CB -0.325 41.448 42.059 -0.477 0.000 0.889 260 L HN 0.176 nan 8.230 nan 0.000 0.432 261 R N -0.024 120.425 120.500 -0.085 0.000 2.096 261 R HA -0.287 4.068 4.340 0.026 0.000 0.240 261 R C 2.473 178.776 176.300 0.006 0.000 1.139 261 R CA 2.361 58.441 56.100 -0.033 0.000 0.952 261 R CB -0.367 29.782 30.300 -0.252 0.000 0.854 261 R HN 0.414 nan 8.270 nan 0.000 0.436 262 K N 0.065 120.450 120.400 -0.024 0.000 2.026 262 K HA -0.174 4.161 4.320 0.026 0.000 0.208 262 K C 2.159 178.827 176.600 0.115 0.000 1.048 262 K CA 2.012 58.307 56.287 0.013 0.000 0.929 262 K CB -0.099 32.375 32.500 -0.043 0.000 0.713 262 K HN 0.234 nan 8.250 nan 0.000 0.439 263 M N 0.409 120.095 119.600 0.144 0.000 2.086 263 M HA -0.167 4.328 4.480 0.026 0.000 0.261 263 M C 2.192 178.588 176.300 0.160 0.000 1.067 263 M CA 1.344 56.755 55.300 0.184 0.000 1.116 263 M CB -0.133 32.559 32.600 0.153 0.000 1.348 263 M HN 0.014 nan 8.290 nan 0.000 0.407 264 V N 0.710 120.744 119.914 0.200 0.000 2.343 264 V HA -0.267 3.869 4.120 0.026 0.000 0.247 264 V C 2.187 178.442 176.094 0.268 0.000 1.051 264 V CA 1.746 64.216 62.300 0.282 0.000 1.036 264 V CB -0.589 31.524 31.823 0.484 0.000 0.654 264 V HN 0.420 nan 8.190 nan 0.000 0.451 265 I N 0.035 120.757 120.570 0.254 0.000 2.179 265 I HA -0.241 3.944 4.170 0.026 0.000 0.242 265 I C 2.318 178.515 176.117 0.133 0.000 1.088 265 I CA 1.680 63.092 61.300 0.187 0.000 1.357 265 I CB -0.499 37.566 38.000 0.108 0.000 1.051 265 I HN 0.293 nan 8.210 nan 0.000 0.409 266 D N 0.863 121.338 120.400 0.124 0.000 2.123 266 D HA -0.147 4.508 4.640 0.026 0.000 0.196 266 D C 2.229 178.575 176.300 0.077 0.000 0.992 266 D CA 1.396 55.456 54.000 0.100 0.000 0.833 266 D CB -0.159 40.715 40.800 0.124 0.000 0.954 266 D HN 0.337 nan 8.370 nan 0.000 0.455 267 I N 0.081 120.703 120.570 0.085 0.000 2.202 267 I HA -0.201 3.985 4.170 0.026 0.000 0.242 267 I C 2.341 178.505 176.117 0.079 0.000 1.091 267 I CA 0.580 61.916 61.300 0.061 0.000 1.368 267 I CB -0.067 37.965 38.000 0.053 0.000 1.058 267 I HN -0.113 nan 8.210 nan 0.000 0.410 268 V N 0.835 120.820 119.914 0.118 0.000 2.453 268 V HA -0.196 3.940 4.120 0.026 0.000 0.247 268 V C 2.310 178.479 176.094 0.124 0.000 1.048 268 V CA 1.303 63.689 62.300 0.144 0.000 1.049 268 V CB -0.404 31.524 31.823 0.175 0.000 0.672 268 V HN 0.368 nan 8.190 nan 0.000 0.457 269 L N 0.292 121.570 121.223 0.093 0.000 2.191 269 L HA -0.107 4.249 4.340 0.026 0.000 0.212 269 L C 2.538 179.438 176.870 0.050 0.000 1.103 269 L CA 1.338 56.216 54.840 0.063 0.000 0.769 269 L CB -0.595 41.492 42.059 0.047 0.000 0.908 269 L HN 0.380 nan 8.230 nan 0.000 0.438 270 A N -0.313 122.530 122.820 0.038 0.000 2.167 270 A HA -0.112 4.223 4.320 0.026 0.000 0.214 270 A C 2.233 179.807 177.584 -0.016 0.000 1.151 270 A CA 1.373 53.403 52.037 -0.011 0.000 0.735 270 A CB -0.673 18.306 19.000 -0.035 0.000 0.802 270 A HN 0.498 nan 8.150 nan 0.000 0.467 271 T N -2.111 112.494 114.554 0.085 0.000 3.113 271 T HA -0.057 4.308 4.350 0.026 0.000 0.263 271 T C 0.556 175.375 174.700 0.197 0.000 1.143 271 T CA 0.522 62.736 62.100 0.189 0.000 1.090 271 T CB -0.508 68.520 68.868 0.266 0.000 0.922 271 T HN 0.323 nan 8.240 nan 0.000 0.521 272 D N 1.257 121.731 120.400 0.123 0.000 2.382 272 D HA 0.041 4.697 4.640 0.026 0.000 0.259 272 D C 1.219 177.596 176.300 0.129 0.000 1.224 272 D CA -0.284 53.785 54.000 0.115 0.000 0.894 272 D CB 0.660 41.500 40.800 0.066 0.000 1.127 272 D HN 0.013 nan 8.370 nan 0.000 0.487 273 M N 2.560 122.263 119.600 0.171 0.000 2.279 273 M HA -0.161 4.335 4.480 0.026 0.000 0.264 273 M C 2.010 178.415 176.300 0.175 0.000 1.062 273 M CA 0.847 56.270 55.300 0.204 0.000 1.099 273 M CB -1.239 31.474 32.600 0.188 0.000 1.394 273 M HN 0.515 nan 8.290 nan 0.000 0.426 274 S N -0.469 115.303 115.700 0.121 0.000 2.500 274 S HA -0.097 4.388 4.470 0.026 0.000 0.239 274 S C 1.669 176.318 174.600 0.083 0.000 0.989 274 S CA 0.892 59.150 58.200 0.096 0.000 0.951 274 S CB -0.172 63.068 63.200 0.067 0.000 0.759 274 S HN 0.289 nan 8.310 nan 0.000 0.523 275 K N 0.154 120.599 120.400 0.075 0.000 2.374 275 K HA 0.239 4.574 4.320 0.026 0.000 0.196 275 K C 1.503 178.107 176.600 0.007 0.000 1.023 275 K CA 0.327 56.628 56.287 0.024 0.000 1.103 275 K CB -0.247 32.246 32.500 -0.012 0.000 0.848 275 K HN 0.675 nan 8.250 nan 0.000 0.528 276 H N 0.127 119.194 119.070 -0.004 0.000 2.353 276 H HA -0.035 4.536 4.556 0.024 0.000 0.300 276 H C 1.620 176.969 175.328 0.035 0.000 1.090 276 H CA 1.821 57.877 56.048 0.013 0.000 1.327 276 H CB 0.219 30.084 29.762 0.170 0.000 1.383 276 H HN -0.027 nan 8.280 nan 0.000 0.508 277 M N 0.415 119.980 119.600 -0.059 0.000 2.132 277 M HA -0.150 4.345 4.480 0.026 0.000 0.263 277 M C 1.792 178.015 176.300 -0.127 0.000 1.065 277 M CA 1.121 56.356 55.300 -0.108 0.000 1.122 277 M CB -0.753 31.866 32.600 0.032 0.000 1.365 277 M HN 0.425 nan 8.290 nan 0.000 0.411 278 N N 0.499 119.151 118.700 -0.079 0.000 2.216 278 N HA -0.096 4.659 4.740 0.026 0.000 0.183 278 N C 1.795 177.249 175.510 -0.094 0.000 1.017 278 N CA 0.816 53.825 53.050 -0.068 0.000 0.861 278 N CB -0.344 38.121 38.487 -0.036 0.000 0.986 278 N HN 0.182 nan 8.380 nan 0.000 0.428 279 L N 1.078 122.221 121.223 -0.133 0.000 2.012 279 L HA -0.133 4.222 4.340 0.026 0.000 0.210 279 L C 2.152 178.942 176.870 -0.134 0.000 1.073 279 L CA 1.253 56.007 54.840 -0.144 0.000 0.748 279 L CB -0.744 41.182 42.059 -0.222 0.000 0.891 279 L HN 0.101 nan 8.230 nan 0.000 0.431 280 L N -0.667 120.430 121.223 -0.211 0.000 2.027 280 L HA -0.062 4.294 4.340 0.026 0.000 0.206 280 L C 2.529 179.344 176.870 -0.092 0.000 1.074 280 L CA 2.030 56.772 54.840 -0.163 0.000 0.745 280 L CB -1.131 40.758 42.059 -0.283 0.000 0.898 280 L HN 0.264 nan 8.230 nan 0.000 0.433 281 A N -0.609 122.157 122.820 -0.091 0.000 1.892 281 A HA -0.263 4.072 4.320 0.026 0.000 0.218 281 A C 1.986 179.547 177.584 -0.038 0.000 1.188 281 A CA 2.171 54.179 52.037 -0.049 0.000 0.631 281 A CB -0.938 18.038 19.000 -0.039 0.000 0.822 281 A HN 0.562 nan 8.150 nan 0.000 0.447 282 D N -0.800 119.575 120.400 -0.043 0.000 2.224 282 D HA -0.062 4.594 4.640 0.026 0.000 0.205 282 D C 1.765 178.049 176.300 -0.027 0.000 0.965 282 D CA 0.813 54.794 54.000 -0.031 0.000 0.852 282 D CB -0.296 40.486 40.800 -0.031 0.000 0.947 282 D HN 0.350 nan 8.370 nan 0.000 0.494 283 L N 1.295 122.501 121.223 -0.028 0.000 2.056 283 L HA -0.127 4.228 4.340 0.026 0.000 0.207 283 L C 1.902 178.759 176.870 -0.021 0.000 1.078 283 L CA 1.720 56.551 54.840 -0.015 0.000 0.749 283 L CB -0.241 41.822 42.059 0.007 0.000 0.901 283 L HN -0.168 nan 8.230 nan 0.000 0.433 284 K N -1.284 119.103 120.400 -0.021 0.000 2.063 284 K HA -0.156 4.179 4.320 0.026 0.000 0.208 284 K C 1.885 178.470 176.600 -0.024 0.000 1.048 284 K CA 1.965 58.239 56.287 -0.021 0.000 0.928 284 K CB -0.518 31.974 32.500 -0.014 0.000 0.713 284 K HN 0.377 nan 8.250 nan 0.000 0.442 285 T N 1.891 116.431 114.554 -0.023 0.000 2.684 285 T HA -0.200 4.165 4.350 0.026 0.000 0.267 285 T C 1.840 176.524 174.700 -0.026 0.000 1.036 285 T CA 2.069 64.156 62.100 -0.022 0.000 1.148 285 T CB -0.214 68.643 68.868 -0.019 0.000 0.863 285 T HN 0.377 nan 8.240 nan 0.000 0.436 286 M N 0.700 120.283 119.600 -0.029 0.000 2.394 286 M HA 0.147 4.642 4.480 0.026 0.000 0.264 286 M C 1.914 178.187 176.300 -0.046 0.000 1.073 286 M CA 1.244 56.523 55.300 -0.034 0.000 1.111 286 M CB -0.767 31.815 32.600 -0.031 0.000 1.401 286 M HN -0.028 nan 8.290 nan 0.000 0.448 287 V N 0.972 120.856 119.914 -0.051 0.000 2.453 287 V HA -0.179 3.956 4.120 0.026 0.000 0.247 287 V C 2.304 178.364 176.094 -0.057 0.000 1.048 287 V CA 2.012 64.273 62.300 -0.065 0.000 1.049 287 V CB -0.832 30.950 31.823 -0.069 0.000 0.672 287 V HN 0.578 nan 8.190 nan 0.000 0.457 288 E N 0.441 120.614 120.200 -0.044 0.000 2.097 288 E HA -0.214 4.151 4.350 0.026 0.000 0.196 288 E C 1.857 178.433 176.600 -0.040 0.000 1.000 288 E CA 1.950 58.327 56.400 -0.039 0.000 0.804 288 E CB -0.162 29.521 29.700 -0.029 0.000 0.740 288 E HN 0.758 nan 8.360 nan 0.000 0.454 289 T N -0.793 113.738 114.554 -0.038 0.000 3.214 289 T HA 0.122 4.488 4.350 0.026 0.000 0.264 289 T C 0.271 174.946 174.700 -0.042 0.000 1.012 289 T CA -0.644 61.435 62.100 -0.036 0.000 0.901 289 T CB -0.123 68.728 68.868 -0.029 0.000 1.070 289 T HN 0.034 nan 8.240 nan 0.000 0.561 290 K N 1.477 121.846 120.400 -0.052 0.000 2.380 290 K HA 0.230 4.565 4.320 0.026 0.000 0.267 290 K C -0.526 176.040 176.600 -0.057 0.000 0.990 290 K CA -0.324 55.926 56.287 -0.061 0.000 0.946 290 K CB 0.506 32.959 32.500 -0.079 0.000 0.937 290 K HN -0.086 nan 8.250 nan 0.000 0.491 291 K N 1.928 122.293 120.400 -0.059 0.000 2.324 291 K HA 0.342 4.678 4.320 0.026 0.000 0.253 291 K C -0.690 175.874 176.600 -0.061 0.000 0.932 291 K CA -0.831 55.424 56.287 -0.053 0.000 0.799 291 K CB 2.034 34.506 32.500 -0.047 0.000 1.154 291 K HN 0.657 nan 8.250 nan 0.000 0.425 292 V N -1.598 118.283 119.914 -0.054 0.000 2.914 292 V HA 0.621 4.756 4.120 0.026 0.000 0.314 292 V C 0.445 176.511 176.094 -0.047 0.000 1.084 292 V CA -0.959 61.308 62.300 -0.056 0.000 0.963 292 V CB 1.416 33.208 31.823 -0.051 0.000 1.025 292 V HN 0.861 nan 8.190 nan 0.000 0.432 293 T N 0.338 114.863 114.554 -0.049 0.000 2.766 293 T HA 0.201 4.567 4.350 0.026 0.000 0.295 293 T C 1.442 176.122 174.700 -0.033 0.000 1.024 293 T CA 0.362 62.438 62.100 -0.040 0.000 1.018 293 T CB 0.854 69.698 68.868 -0.041 0.000 1.002 293 T HN 1.515 nan 8.240 nan 0.000 0.532 294 S N 0.552 116.236 115.700 -0.027 0.000 2.419 294 S HA -0.148 4.337 4.470 0.026 0.000 0.235 294 S C 1.993 176.580 174.600 -0.021 0.000 1.019 294 S CA 0.999 59.186 58.200 -0.022 0.000 0.982 294 S CB -0.996 62.193 63.200 -0.019 0.000 0.789 294 S HN 1.042 nan 8.310 nan 0.000 0.490 295 S N 0.282 115.967 115.700 -0.025 0.000 2.631 295 S HA 0.491 4.977 4.470 0.026 0.000 0.217 295 S C 1.421 176.003 174.600 -0.030 0.000 0.958 295 S CA 0.334 58.519 58.200 -0.025 0.000 0.920 295 S CB -0.316 62.869 63.200 -0.025 0.000 0.776 295 S HN 1.365 nan 8.310 nan 0.000 0.517 296 G N 0.136 108.917 108.800 -0.032 0.000 2.176 296 G HA2 -0.219 3.756 3.960 0.026 0.000 0.232 296 G HA3 -0.219 3.756 3.960 0.026 0.000 0.232 296 G C -0.041 174.828 174.900 -0.053 0.000 0.986 296 G CA -0.153 44.926 45.100 -0.036 0.000 0.643 296 G HN 0.684 nan 8.290 nan 0.000 0.522 297 V N 2.302 122.182 119.914 -0.057 0.000 2.508 297 V HA 0.411 4.546 4.120 0.026 0.000 0.281 297 V C 1.417 177.458 176.094 -0.088 0.000 1.041 297 V CA -0.415 61.841 62.300 -0.073 0.000 1.016 297 V CB 1.354 33.135 31.823 -0.070 0.000 0.984 297 V HN 0.354 nan 8.190 nan 0.000 0.478 298 L N 5.652 126.808 121.223 -0.112 0.000 2.490 298 L HA 0.173 4.528 4.340 0.026 0.000 0.274 298 L C -0.095 176.697 176.870 -0.130 0.000 1.201 298 L CA 0.187 54.952 54.840 -0.125 0.000 0.869 298 L CB 0.294 42.261 42.059 -0.154 0.000 1.123 298 L HN 0.470 nan 8.230 nan 0.000 0.484 299 L N 5.741 126.899 121.223 -0.108 0.000 2.264 299 L HA 0.433 4.788 4.340 0.026 0.000 0.289 299 L C -0.530 176.278 176.870 -0.104 0.000 1.044 299 L CA -0.183 54.596 54.840 -0.101 0.000 0.807 299 L CB 0.851 42.866 42.059 -0.073 0.000 1.192 299 L HN 0.458 nan 8.230 nan 0.000 0.425 300 L N 3.709 124.858 121.223 -0.123 0.000 2.442 300 L HA 0.324 4.679 4.340 0.026 0.000 0.261 300 L C 0.028 176.853 176.870 -0.075 0.000 1.000 300 L CA -0.354 54.422 54.840 -0.107 0.000 0.882 300 L CB 1.623 43.588 42.059 -0.157 0.000 1.207 300 L HN 0.557 nan 8.230 nan 0.000 0.443 301 D N 1.145 121.519 120.400 -0.043 0.000 2.271 301 D HA -0.005 4.650 4.640 0.026 0.000 0.206 301 D C 0.328 176.632 176.300 0.007 0.000 0.967 301 D CA 0.834 54.821 54.000 -0.021 0.000 0.867 301 D CB 0.411 41.202 40.800 -0.016 0.000 0.960 301 D HN 0.656 nan 8.370 nan 0.000 0.509 302 N N -1.908 116.802 118.700 0.017 0.000 2.380 302 N HA 0.087 4.842 4.740 0.026 0.000 0.290 302 N C 0.447 176.007 175.510 0.084 0.000 1.236 302 N CA -0.842 52.244 53.050 0.060 0.000 0.780 302 N CB 0.983 39.504 38.487 0.056 0.000 1.438 302 N HN -0.291 nan 8.380 nan 0.000 0.491 303 Y N 1.084 121.402 120.300 0.030 0.000 2.102 303 Y HA -0.276 4.291 4.550 0.027 0.000 0.280 303 Y C 2.090 178.018 175.900 0.046 0.000 1.178 303 Y CA 2.353 60.479 58.100 0.042 0.000 1.146 303 Y CB -0.469 38.009 38.460 0.030 0.000 0.968 303 Y HN 0.663 nan 8.280 nan 0.000 0.504 304 S N 0.071 115.799 115.700 0.047 0.000 2.365 304 S HA -0.226 4.259 4.470 0.026 0.000 0.225 304 S C 1.585 176.136 174.600 -0.082 0.000 1.039 304 S CA 1.625 59.813 58.200 -0.019 0.000 1.033 304 S CB -0.435 62.794 63.200 0.048 0.000 0.887 304 S HN 0.560 nan 8.310 nan 0.000 0.447 305 D N 0.552 120.924 120.400 -0.047 0.000 2.123 305 D HA 0.019 4.675 4.640 0.026 0.000 0.200 305 D C 2.234 178.519 176.300 -0.025 0.000 0.976 305 D CA 0.763 54.742 54.000 -0.035 0.000 0.831 305 D CB -0.193 40.591 40.800 -0.027 0.000 0.974 305 D HN 0.286 nan 8.370 nan 0.000 0.469 306 R N 0.140 120.622 120.500 -0.030 0.000 2.080 306 R HA -0.108 4.248 4.340 0.026 0.000 0.236 306 R C 2.264 178.566 176.300 0.003 0.000 1.137 306 R CA 0.790 56.940 56.100 0.084 0.000 0.943 306 R CB -0.412 29.940 30.300 0.087 0.000 0.846 306 R HN 0.126 nan 8.270 nan 0.000 0.431 307 I N 1.262 121.652 120.570 -0.300 0.000 2.394 307 I HA -0.251 3.935 4.170 0.026 0.000 0.251 307 I C 2.442 178.481 176.117 -0.130 0.000 1.136 307 I CA 1.460 62.564 61.300 -0.328 0.000 1.425 307 I CB -0.299 37.318 38.000 -0.640 0.000 1.079 307 I HN 0.195 nan 8.210 nan 0.000 0.425 308 Q N -0.310 119.438 119.800 -0.087 0.000 2.119 308 Q HA -0.156 4.199 4.340 0.026 0.000 0.201 308 Q C 2.183 178.207 176.000 0.040 0.000 0.972 308 Q CA 1.955 57.743 55.803 -0.025 0.000 0.847 308 Q CB 0.018 28.743 28.738 -0.022 0.000 0.903 308 Q HN 0.403 nan 8.270 nan 0.000 0.433 309 V N 1.195 121.164 119.914 0.090 0.000 2.343 309 V HA -0.276 3.859 4.120 0.026 0.000 0.247 309 V C 2.323 178.536 176.094 0.199 0.000 1.051 309 V CA 1.492 63.913 62.300 0.202 0.000 1.036 309 V CB -0.490 31.500 31.823 0.278 0.000 0.654 309 V HN 0.391 nan 8.190 nan 0.000 0.451 310 L N -0.692 120.559 121.223 0.047 0.000 2.056 310 L HA -0.216 4.140 4.340 0.026 0.000 0.207 310 L C 2.674 179.519 176.870 -0.042 0.000 1.078 310 L CA 1.566 56.355 54.840 -0.085 0.000 0.749 310 L CB -0.704 41.225 42.059 -0.216 0.000 0.901 310 L HN 0.348 nan 8.230 nan 0.000 0.433 311 Q N -0.024 119.765 119.800 -0.019 0.000 2.061 311 Q HA -0.203 4.152 4.340 0.026 0.000 0.204 311 Q C 2.046 178.051 176.000 0.008 0.000 0.984 311 Q CA 1.581 57.377 55.803 -0.011 0.000 0.846 311 Q CB -0.195 28.531 28.738 -0.019 0.000 0.902 311 Q HN 0.519 nan 8.270 nan 0.000 0.421 312 N N 0.204 118.932 118.700 0.048 0.000 2.270 312 N HA -0.108 4.647 4.740 0.026 0.000 0.181 312 N C 1.742 177.196 175.510 -0.094 0.000 1.016 312 N CA 0.807 53.901 53.050 0.073 0.000 0.870 312 N CB -0.084 38.513 38.487 0.184 0.000 0.979 312 N HN 0.287 nan 8.380 nan 0.000 0.431 313 M N 0.896 120.430 119.600 -0.110 0.000 2.067 313 M HA -0.142 4.354 4.480 0.026 0.000 0.260 313 M C 1.883 177.977 176.300 -0.343 0.000 1.069 313 M CA 1.459 56.500 55.300 -0.432 0.000 1.117 313 M CB -0.004 32.520 32.600 -0.127 0.000 1.334 313 M HN -0.141 nan 8.290 nan 0.000 0.407 314 V N -0.200 119.612 119.914 -0.170 0.000 2.407 314 V HA -0.283 3.852 4.120 0.026 0.000 0.248 314 V C 2.332 178.350 176.094 -0.126 0.000 1.055 314 V CA 2.278 64.489 62.300 -0.148 0.000 1.049 314 V CB -1.259 30.500 31.823 -0.107 0.000 0.662 314 V HN 0.603 nan 8.190 nan 0.000 0.455 315 H N -0.394 118.568 119.070 -0.180 0.000 2.353 315 H HA -0.187 4.385 4.556 0.026 0.000 0.300 315 H C 2.272 177.487 175.328 -0.188 0.000 1.090 315 H CA 2.286 58.257 56.048 -0.128 0.000 1.327 315 H CB -0.603 29.115 29.762 -0.074 0.000 1.383 315 H HN 0.409 nan 8.280 nan 0.000 0.508 316 C N 0.404 119.443 119.300 -0.435 0.000 2.432 316 C HA -0.050 4.425 4.460 0.026 0.000 0.277 316 C C 3.126 177.991 174.990 -0.209 0.000 1.249 316 C CA 1.062 59.658 59.018 -0.703 0.000 1.725 316 C CB -1.393 25.491 27.740 -1.426 0.000 2.028 316 C HN 0.787 nan 8.230 nan 0.000 0.477 317 A N 0.309 123.024 122.820 -0.175 0.000 1.908 317 A HA -0.268 4.067 4.320 0.026 0.000 0.218 317 A C 1.879 179.394 177.584 -0.114 0.000 1.181 317 A CA 2.435 54.441 52.037 -0.051 0.000 0.627 317 A CB -0.745 18.187 19.000 -0.113 0.000 0.818 317 A HN 0.572 nan 8.150 nan 0.000 0.445 318 D N -0.334 119.977 120.400 -0.148 0.000 2.144 318 D HA -0.065 4.591 4.640 0.026 0.000 0.199 318 D C 1.091 177.410 176.300 0.030 0.000 0.984 318 D CA 0.894 54.861 54.000 -0.056 0.000 0.834 318 D CB -0.119 40.678 40.800 -0.006 0.000 0.955 318 D HN 0.399 nan 8.370 nan 0.000 0.465 319 L N 0.486 121.688 121.223 -0.035 0.000 3.034 319 L HA 0.209 4.564 4.340 0.026 0.000 0.245 319 L C 1.150 178.126 176.870 0.175 0.000 1.295 319 L CA -0.048 54.810 54.840 0.031 0.000 1.068 319 L CB 0.234 42.212 42.059 -0.135 0.000 1.426 319 L HN -0.004 nan 8.230 nan 0.000 0.531 320 S N -3.405 112.367 115.700 0.120 0.000 2.540 320 S HA 0.031 4.516 4.470 0.026 0.000 0.218 320 S C 1.112 175.623 174.600 -0.149 0.000 0.977 320 S CA -0.281 57.995 58.200 0.127 0.000 0.918 320 S CB -0.189 63.111 63.200 0.167 0.000 0.806 320 S HN 0.501 nan 8.310 nan 0.000 0.496 321 N N 2.903 121.493 118.700 -0.183 0.000 2.069 321 N HA -0.034 4.722 4.740 0.026 0.000 0.191 321 N C -1.357 173.876 175.510 -0.462 0.000 1.031 321 N CA 1.331 54.250 53.050 -0.219 0.000 0.852 321 N CB -0.807 37.651 38.487 -0.050 0.000 1.018 321 N HN 0.416 nan 8.380 nan 0.000 0.423 322 P HA -0.040 nan 4.420 nan 0.000 0.237 322 P C 0.798 177.742 177.300 -0.593 0.000 1.178 322 P CA 1.099 63.434 63.100 -1.275 0.000 0.766 322 P CB 0.038 31.292 31.700 -0.745 0.000 0.876 323 T N -5.038 109.274 114.554 -0.403 0.000 3.086 323 T HA 0.174 4.539 4.350 0.026 0.000 0.250 323 T C 0.808 175.501 174.700 -0.011 0.000 1.074 323 T CA -0.141 61.803 62.100 -0.260 0.000 0.988 323 T CB -0.216 68.336 68.868 -0.528 0.000 0.988 323 T HN -0.176 nan 8.240 nan 0.000 0.530 324 K N 1.941 122.291 120.400 -0.083 0.000 2.109 324 K HA 0.492 4.827 4.320 0.026 0.000 0.243 324 K C -2.810 173.809 176.600 0.032 0.000 1.006 324 K CA -2.722 53.533 56.287 -0.054 0.000 0.917 324 K CB 0.307 32.735 32.500 -0.120 0.000 1.081 324 K HN 0.017 nan 8.250 nan 0.000 0.468 325 P HA -0.065 nan 4.420 nan 0.000 0.265 325 P C 0.941 178.257 177.300 0.026 0.000 1.187 325 P CA -0.030 63.083 63.100 0.021 0.000 0.766 325 P CB 0.394 32.097 31.700 0.005 0.000 0.820 326 L N 3.293 124.496 121.223 -0.032 0.000 2.051 326 L HA -0.259 4.097 4.340 0.026 0.000 0.214 326 L C 2.280 179.047 176.870 -0.170 0.000 1.076 326 L CA 1.929 56.688 54.840 -0.135 0.000 0.758 326 L CB -1.094 40.733 42.059 -0.386 0.000 0.890 326 L HN 0.457 nan 8.230 nan 0.000 0.433 327 Q N -0.390 119.326 119.800 -0.139 0.000 2.061 327 Q HA -0.236 4.119 4.340 0.026 0.000 0.204 327 Q C 2.228 178.178 176.000 -0.083 0.000 0.984 327 Q CA 2.484 58.215 55.803 -0.120 0.000 0.846 327 Q CB -0.377 28.328 28.738 -0.055 0.000 0.902 327 Q HN 0.662 nan 8.270 nan 0.000 0.421 328 L N -0.106 121.098 121.223 -0.032 0.000 1.994 328 L HA -0.196 4.160 4.340 0.026 0.000 0.208 328 L C 2.710 179.681 176.870 0.169 0.000 1.071 328 L CA 1.484 56.327 54.840 0.004 0.000 0.745 328 L CB -0.968 41.097 42.059 0.009 0.000 0.892 328 L HN 0.273 nan 8.230 nan 0.000 0.431 329 Y N 1.686 122.048 120.300 0.103 0.000 2.069 329 Y HA -0.313 4.251 4.550 0.024 0.000 0.278 329 Y C 2.721 178.723 175.900 0.171 0.000 1.175 329 Y CA 1.652 59.877 58.100 0.209 0.000 1.134 329 Y CB -0.590 37.953 38.460 0.138 0.000 0.965 329 Y HN 0.078 nan 8.280 nan 0.000 0.498 330 R N -0.212 120.275 120.500 -0.021 0.000 2.120 330 R HA -0.183 4.172 4.340 0.026 0.000 0.234 330 R C 2.297 178.548 176.300 -0.083 0.000 1.123 330 R CA 1.658 57.685 56.100 -0.121 0.000 0.975 330 R CB -0.341 29.807 30.300 -0.254 0.000 0.866 330 R HN 0.546 nan 8.270 nan 0.000 0.446 331 Q N -0.731 118.960 119.800 -0.181 0.000 2.119 331 Q HA -0.159 4.196 4.340 0.026 0.000 0.201 331 Q C 1.728 177.596 176.000 -0.220 0.000 0.972 331 Q CA 1.313 56.885 55.803 -0.385 0.000 0.847 331 Q CB -0.061 28.145 28.738 -0.887 0.000 0.903 331 Q HN 0.482 nan 8.270 nan 0.000 0.433 332 W N 0.566 121.950 121.300 0.140 0.000 2.381 332 W HA -0.151 4.523 4.660 0.024 0.000 0.301 332 W C 2.440 179.042 176.519 0.139 0.000 1.205 332 W CA 1.058 58.558 57.345 0.259 0.000 1.285 332 W CB -0.216 29.455 29.460 0.352 0.000 1.133 332 W HN 0.071 nan 8.180 nan 0.000 0.521 333 T N 0.208 114.940 114.554 0.298 0.000 2.684 333 T HA -0.215 4.150 4.350 0.026 0.000 0.267 333 T C 1.025 175.700 174.700 -0.041 0.000 1.036 333 T CA 1.836 63.972 62.100 0.061 0.000 1.148 333 T CB -0.556 68.325 68.868 0.022 0.000 0.863 333 T HN 0.066 nan 8.240 nan 0.000 0.436 334 D N 0.930 121.315 120.400 -0.025 0.000 2.144 334 D HA -0.046 4.609 4.640 0.026 0.000 0.199 334 D C 2.362 178.617 176.300 -0.075 0.000 0.984 334 D CA 0.955 54.915 54.000 -0.068 0.000 0.834 334 D CB -0.257 40.495 40.800 -0.079 0.000 0.955 334 D HN 0.344 nan 8.370 nan 0.000 0.465 335 R N -0.143 120.355 120.500 -0.003 0.000 2.075 335 R HA -0.038 4.318 4.340 0.026 0.000 0.232 335 R C 2.314 178.621 176.300 0.011 0.000 1.126 335 R CA 0.437 56.575 56.100 0.064 0.000 0.963 335 R CB -0.309 30.115 30.300 0.206 0.000 0.858 335 R HN 0.111 nan 8.270 nan 0.000 0.435 336 I N 0.666 121.172 120.570 -0.106 0.000 2.226 336 I HA -0.257 3.929 4.170 0.026 0.000 0.245 336 I C 1.822 177.556 176.117 -0.638 0.000 1.100 336 I CA 1.534 62.492 61.300 -0.571 0.000 1.374 336 I CB -0.021 37.358 38.000 -1.035 0.000 1.057 336 I HN 0.106 nan 8.210 nan 0.000 0.413 337 M N -0.315 118.949 119.600 -0.561 0.000 2.108 337 M HA -0.228 4.267 4.480 0.026 0.000 0.261 337 M C 2.239 178.099 176.300 -0.732 0.000 1.066 337 M CA 1.605 56.450 55.300 -0.757 0.000 1.107 337 M CB -1.669 30.521 32.600 -0.683 0.000 1.356 337 M HN 0.394 nan 8.290 nan 0.000 0.406 338 E N 0.296 120.298 120.200 -0.329 0.000 2.077 338 E HA -0.228 4.137 4.350 0.026 0.000 0.193 338 E C 2.005 178.597 176.600 -0.014 0.000 0.989 338 E CA 1.346 57.682 56.400 -0.106 0.000 0.800 338 E CB 0.029 29.719 29.700 -0.017 0.000 0.746 338 E HN 0.603 nan 8.360 nan 0.000 0.452 339 E N -0.667 119.529 120.200 -0.008 0.000 2.072 339 E HA -0.179 4.187 4.350 0.026 0.000 0.191 339 E C 1.831 178.551 176.600 0.200 0.000 0.985 339 E CA 0.945 57.409 56.400 0.107 0.000 0.801 339 E CB -0.098 29.686 29.700 0.141 0.000 0.750 339 E HN 0.240 nan 8.360 nan 0.000 0.452 340 F N 0.145 119.990 119.950 -0.175 0.000 2.134 340 F HA -0.173 4.370 4.527 0.026 0.000 0.299 340 F C 2.072 177.886 175.800 0.023 0.000 1.097 340 F CA 0.863 58.780 58.000 -0.138 0.000 1.264 340 F CB -0.724 38.131 39.000 -0.241 0.000 1.001 340 F HN 0.122 nan 8.300 nan 0.000 0.479 341 F N 0.287 120.315 119.950 0.130 0.000 2.134 341 F HA -0.125 4.418 4.527 0.026 0.000 0.299 341 F C 2.456 178.254 175.800 -0.003 0.000 1.097 341 F CA 0.942 58.960 58.000 0.030 0.000 1.264 341 F CB -1.386 37.615 39.000 0.002 0.000 1.001 341 F HN -0.076 nan 8.300 nan 0.000 0.479 342 R N -0.051 120.569 120.500 0.199 0.000 2.127 342 R HA -0.214 4.141 4.340 0.026 0.000 0.238 342 R C 2.203 178.509 176.300 0.010 0.000 1.134 342 R CA 1.488 57.642 56.100 0.090 0.000 0.975 342 R CB -0.485 29.858 30.300 0.073 0.000 0.865 342 R HN 0.416 nan 8.270 nan 0.000 0.447 343 Q N -0.134 119.644 119.800 -0.035 0.000 2.046 343 Q HA -0.106 4.249 4.340 0.026 0.000 0.200 343 Q C 2.051 178.004 176.000 -0.078 0.000 0.975 343 Q CA 1.649 57.334 55.803 -0.197 0.000 0.836 343 Q CB -0.179 28.378 28.738 -0.301 0.000 0.896 343 Q HN 0.401 nan 8.270 nan 0.000 0.428 344 G N 0.746 109.554 108.800 0.014 0.000 2.440 344 G HA2 -0.279 3.697 3.960 0.026 0.000 0.218 344 G HA3 -0.279 3.697 3.960 0.026 0.000 0.218 344 G C 0.930 175.858 174.900 0.046 0.000 1.154 344 G CA 1.125 46.256 45.100 0.052 0.000 0.767 344 G HN 0.394 nan 8.290 nan 0.000 0.552 345 D N 0.393 120.815 120.400 0.037 0.000 2.117 345 D HA -0.039 4.616 4.640 0.026 0.000 0.198 345 D C 2.687 179.023 176.300 0.059 0.000 0.982 345 D CA 0.572 54.593 54.000 0.034 0.000 0.828 345 D CB -0.234 40.583 40.800 0.029 0.000 0.967 345 D HN 0.266 nan 8.370 nan 0.000 0.464 346 R N 0.668 121.205 120.500 0.062 0.000 2.081 346 R HA -0.089 4.267 4.340 0.026 0.000 0.235 346 R C 2.238 178.652 176.300 0.191 0.000 1.131 346 R CA 1.072 57.243 56.100 0.120 0.000 0.960 346 R CB -0.141 30.221 30.300 0.104 0.000 0.856 346 R HN 0.330 nan 8.270 nan 0.000 0.436 347 E N 0.111 120.442 120.200 0.218 0.000 2.058 347 E HA -0.237 4.129 4.350 0.026 0.000 0.194 347 E C 2.111 178.779 176.600 0.114 0.000 0.997 347 E CA 1.049 57.575 56.400 0.211 0.000 0.801 347 E CB -0.111 29.706 29.700 0.195 0.000 0.746 347 E HN 0.234 nan 8.360 nan 0.000 0.450 348 R N 1.238 121.791 120.500 0.089 0.000 2.070 348 R HA -0.193 4.162 4.340 0.026 0.000 0.233 348 R C 2.372 178.709 176.300 0.061 0.000 1.137 348 R CA 2.012 58.152 56.100 0.067 0.000 0.945 348 R CB -0.141 30.195 30.300 0.060 0.000 0.845 348 R HN 0.275 nan 8.270 nan 0.000 0.430 349 E N -0.014 120.225 120.200 0.065 0.000 2.204 349 E HA -0.200 4.165 4.350 0.026 0.000 0.194 349 E C 1.620 178.252 176.600 0.052 0.000 0.989 349 E CA 0.875 57.308 56.400 0.055 0.000 0.824 349 E CB -0.199 29.534 29.700 0.055 0.000 0.756 349 E HN 0.330 nan 8.360 nan 0.000 0.477 350 R N 0.402 120.941 120.500 0.064 0.000 2.323 350 R HA 0.056 4.412 4.340 0.026 0.000 0.198 350 R C 0.969 177.286 176.300 0.028 0.000 0.988 350 R CA 0.470 56.598 56.100 0.046 0.000 1.041 350 R CB -0.032 30.298 30.300 0.050 0.000 0.926 350 R HN 0.414 nan 8.270 nan 0.000 0.476 351 G N 1.441 110.261 108.800 0.034 0.000 2.225 351 G HA2 -0.318 3.657 3.960 0.026 0.000 0.267 351 G HA3 -0.318 3.657 3.960 0.026 0.000 0.267 351 G C 0.099 175.011 174.900 0.020 0.000 1.024 351 G CA 0.394 45.509 45.100 0.025 0.000 0.784 351 G HN 0.213 nan 8.290 nan 0.000 0.507 352 M N 0.062 119.679 119.600 0.028 0.000 2.471 352 M HA 0.459 4.955 4.480 0.026 0.000 0.309 352 M C 0.463 176.783 176.300 0.033 0.000 1.186 352 M CA -0.789 54.523 55.300 0.020 0.000 1.008 352 M CB 0.693 33.303 32.600 0.017 0.000 1.551 352 M HN 0.002 nan 8.290 nan 0.000 0.477 353 E N 1.526 121.741 120.200 0.026 0.000 2.373 353 E HA 0.230 4.596 4.350 0.026 0.000 0.267 353 E C -0.742 175.885 176.600 0.045 0.000 1.032 353 E CA -0.003 56.416 56.400 0.032 0.000 0.889 353 E CB 0.468 30.182 29.700 0.024 0.000 0.984 353 E HN 0.457 nan 8.360 nan 0.000 0.425 354 I N 2.017 122.616 120.570 0.048 0.000 2.471 354 I HA -0.033 4.152 4.170 0.026 0.000 0.286 354 I C 0.721 176.865 176.117 0.045 0.000 1.079 354 I CA 0.101 61.432 61.300 0.053 0.000 1.398 354 I CB 0.508 38.539 38.000 0.051 0.000 1.403 354 I HN 0.207 nan 8.210 nan 0.000 0.530 355 S N 7.291 123.013 115.700 0.036 0.000 2.584 355 S HA 0.173 4.658 4.470 0.026 0.000 0.270 355 S C -2.182 172.428 174.600 0.017 0.000 1.346 355 S CA -0.853 57.354 58.200 0.011 0.000 1.018 355 S CB 0.015 63.195 63.200 -0.033 0.000 0.899 355 S HN 0.409 nan 8.310 nan 0.000 0.542 356 P HA 0.109 nan 4.420 nan 0.000 0.264 356 P C 0.229 177.579 177.300 0.083 0.000 1.193 356 P CA 0.474 63.608 63.100 0.057 0.000 0.763 356 P CB 0.029 31.764 31.700 0.059 0.000 0.810 357 M N -0.256 119.430 119.600 0.144 0.000 2.943 357 M HA -0.237 4.259 4.480 0.026 0.000 0.198 357 M C -0.049 176.447 176.300 0.327 0.000 0.606 357 M CA 0.560 56.001 55.300 0.235 0.000 0.744 357 M CB -2.526 30.227 32.600 0.254 0.000 2.671 357 M HN 0.357 nan 8.290 nan 0.000 0.342 358 C N -0.049 119.388 119.300 0.230 0.000 3.104 358 C HA 0.225 4.700 4.460 0.026 0.000 0.284 358 C C 0.809 175.975 174.990 0.293 0.000 1.326 358 C CA -0.219 58.961 59.018 0.270 0.000 1.725 358 C CB -0.306 27.455 27.740 0.036 0.000 2.156 358 C HN 0.437 nan 8.230 nan 0.000 0.638 359 D N 1.574 122.089 120.400 0.193 0.000 2.443 359 D HA 0.113 4.769 4.640 0.026 0.000 0.221 359 D C 1.378 177.468 176.300 -0.349 0.000 1.097 359 D CA -0.066 53.912 54.000 -0.037 0.000 0.865 359 D CB 0.711 41.516 40.800 0.009 0.000 1.034 359 D HN 0.472 nan 8.370 nan 0.000 0.511 360 K N 2.942 122.796 120.400 -0.909 0.000 2.218 360 K HA -0.205 4.130 4.320 0.026 0.000 0.205 360 K C 0.574 176.735 176.600 -0.731 0.000 1.046 360 K CA 1.163 56.536 56.287 -1.522 0.000 0.933 360 K CB -0.199 31.495 32.500 -1.344 0.000 0.728 360 K HN 0.437 nan 8.250 nan 0.000 0.454 361 H N -0.017 118.882 119.070 -0.285 0.000 2.539 361 H HA 0.119 4.690 4.556 0.026 0.000 0.267 361 H C 0.085 175.361 175.328 -0.086 0.000 0.982 361 H CA 0.309 56.268 56.048 -0.148 0.000 1.146 361 H CB 0.160 29.864 29.762 -0.095 0.000 1.382 361 H HN 0.294 nan 8.280 nan 0.000 0.577 362 N N 0.662 119.359 118.700 -0.004 0.000 2.639 362 N HA 0.237 4.992 4.740 0.026 0.000 0.265 362 N C -1.444 174.104 175.510 0.063 0.000 1.689 362 N CA -0.043 53.032 53.050 0.040 0.000 0.813 362 N CB 0.285 38.805 38.487 0.055 0.000 1.353 362 N HN 0.154 nan 8.380 nan 0.000 0.510 363 A N -0.081 122.785 122.820 0.076 0.000 2.350 363 A HA 0.778 5.113 4.320 0.026 0.000 0.324 363 A C -0.465 177.195 177.584 0.128 0.000 1.118 363 A CA -0.511 51.622 52.037 0.160 0.000 0.783 363 A CB 1.046 20.228 19.000 0.303 0.000 1.236 363 A HN 0.207 nan 8.150 nan 0.000 0.457 364 S N 1.926 117.698 115.700 0.120 0.000 2.252 364 S HA 0.243 4.728 4.470 0.026 0.000 0.187 364 S C 1.142 175.790 174.600 0.080 0.000 1.587 364 S CA -0.536 57.718 58.200 0.090 0.000 1.215 364 S CB 0.746 63.989 63.200 0.072 0.000 1.085 364 S HN 0.541 nan 8.310 nan 0.000 0.466 365 V N 2.266 122.235 119.914 0.092 0.000 2.250 365 V HA -0.267 3.868 4.120 0.026 0.000 0.250 365 V C 2.218 178.326 176.094 0.023 0.000 1.060 365 V CA 2.070 64.400 62.300 0.050 0.000 1.030 365 V CB -0.534 31.338 31.823 0.083 0.000 0.643 365 V HN 0.559 nan 8.190 nan 0.000 0.445 366 E N -0.098 120.161 120.200 0.098 0.000 2.072 366 E HA -0.143 4.222 4.350 0.026 0.000 0.191 366 E C 2.229 178.868 176.600 0.064 0.000 0.985 366 E CA 0.983 57.480 56.400 0.162 0.000 0.801 366 E CB -0.285 29.548 29.700 0.221 0.000 0.750 366 E HN 0.537 nan 8.360 nan 0.000 0.452 367 K N 0.187 120.617 120.400 0.051 0.000 2.097 367 K HA 0.000 4.335 4.320 0.026 0.000 0.205 367 K C 2.248 178.861 176.600 0.022 0.000 1.050 367 K CA 1.109 57.419 56.287 0.039 0.000 0.938 367 K CB -0.034 32.494 32.500 0.047 0.000 0.718 367 K HN -0.030 nan 8.250 nan 0.000 0.442 368 S N 1.114 116.823 115.700 0.014 0.000 2.368 368 S HA -0.146 4.339 4.470 0.026 0.000 0.225 368 S C 1.856 176.454 174.600 -0.003 0.000 1.030 368 S CA 1.096 59.302 58.200 0.010 0.000 0.999 368 S CB -0.115 63.075 63.200 -0.018 0.000 0.844 368 S HN 0.272 nan 8.310 nan 0.000 0.459 369 Q N 0.694 120.436 119.800 -0.097 0.000 2.084 369 Q HA -0.024 4.331 4.340 0.026 0.000 0.202 369 Q C 2.466 178.479 176.000 0.022 0.000 0.978 369 Q CA 0.974 56.721 55.803 -0.094 0.000 0.844 369 Q CB -0.881 27.488 28.738 -0.616 0.000 0.898 369 Q HN 0.442 nan 8.270 nan 0.000 0.426 370 V N 0.558 120.469 119.914 -0.005 0.000 2.343 370 V HA -0.213 3.923 4.120 0.026 0.000 0.247 370 V C 2.344 178.366 176.094 -0.119 0.000 1.051 370 V CA 2.008 64.305 62.300 -0.006 0.000 1.036 370 V CB -1.287 30.543 31.823 0.011 0.000 0.654 370 V HN 0.444 nan 8.190 nan 0.000 0.451 371 G N -0.808 107.916 108.800 -0.128 0.000 2.421 371 G HA2 -0.312 3.664 3.960 0.026 0.000 0.216 371 G HA3 -0.312 3.664 3.960 0.026 0.000 0.216 371 G C 1.540 176.350 174.900 -0.150 0.000 1.171 371 G CA 0.979 45.889 45.100 -0.317 0.000 0.775 371 G HN 0.440 nan 8.290 nan 0.000 0.543 372 F N 1.595 121.489 119.950 -0.094 0.000 2.091 372 F HA -0.084 4.461 4.527 0.029 0.000 0.299 372 F C 2.436 178.225 175.800 -0.018 0.000 1.103 372 F CA 1.121 59.104 58.000 -0.029 0.000 1.228 372 F CB -0.368 38.604 39.000 -0.045 0.000 0.984 372 F HN 0.131 nan 8.300 nan 0.000 0.477 373 I N -0.132 120.360 120.570 -0.130 0.000 2.163 373 I HA -0.272 3.913 4.170 0.026 0.000 0.240 373 I C 2.087 178.149 176.117 -0.092 0.000 1.081 373 I CA 1.521 62.717 61.300 -0.174 0.000 1.353 373 I CB -0.586 37.389 38.000 -0.042 0.000 1.054 373 I HN 0.004 nan 8.210 nan 0.000 0.407 374 D N 0.114 120.406 120.400 -0.180 0.000 2.144 374 D HA -0.188 4.468 4.640 0.026 0.000 0.199 374 D C 2.042 178.357 176.300 0.025 0.000 0.984 374 D CA 1.711 55.601 54.000 -0.184 0.000 0.834 374 D CB -0.198 40.345 40.800 -0.429 0.000 0.955 374 D HN 0.477 nan 8.370 nan 0.000 0.465 375 Y N -0.748 119.603 120.300 0.085 0.000 2.436 375 Y HA 0.098 4.664 4.550 0.026 0.000 0.288 375 Y C 2.060 178.026 175.900 0.111 0.000 1.112 375 Y CA -0.157 58.007 58.100 0.105 0.000 1.220 375 Y CB 0.684 39.214 38.460 0.116 0.000 1.073 375 Y HN -0.092 nan 8.280 nan 0.000 0.552 376 I N -2.042 118.630 120.570 0.170 0.000 3.650 376 I HA -0.039 4.146 4.170 0.026 0.000 0.261 376 I C 1.929 178.022 176.117 -0.041 0.000 1.154 376 I CA 0.491 61.813 61.300 0.037 0.000 1.418 376 I CB -0.825 37.124 38.000 -0.086 0.000 1.539 376 I HN -0.076 nan 8.210 nan 0.000 0.449 377 V N 1.467 121.237 119.914 -0.240 0.000 2.307 377 V HA -0.237 3.898 4.120 0.026 0.000 0.245 377 V C 2.571 178.740 176.094 0.124 0.000 1.045 377 V CA 1.983 64.186 62.300 -0.161 0.000 1.024 377 V CB -0.988 30.560 31.823 -0.458 0.000 0.651 377 V HN 0.462 nan 8.190 nan 0.000 0.449 378 H N 0.706 119.794 119.070 0.030 0.000 2.357 378 H HA -0.069 4.498 4.556 0.019 0.000 0.301 378 H C -0.082 175.333 175.328 0.146 0.000 1.082 378 H CA 1.885 57.996 56.048 0.105 0.000 1.342 378 H CB -0.798 28.997 29.762 0.054 0.000 1.389 378 H HN 0.328 nan 8.280 nan 0.000 0.511 379 P HA -0.150 nan 4.420 nan 0.000 0.215 379 P C 1.920 179.276 177.300 0.093 0.000 1.153 379 P CA 0.822 64.016 63.100 0.155 0.000 0.853 379 P CB -0.153 31.671 31.700 0.206 0.000 0.788 380 L N -1.749 119.539 121.223 0.109 0.000 2.017 380 L HA -0.053 4.302 4.340 0.026 0.000 0.208 380 L C 2.081 178.914 176.870 -0.061 0.000 1.073 380 L CA 1.795 56.651 54.840 0.027 0.000 0.745 380 L CB -1.419 40.644 42.059 0.008 0.000 0.894 380 L HN -0.058 nan 8.230 nan 0.000 0.432 381 W N 0.303 121.581 121.300 -0.036 0.000 2.436 381 W HA -0.096 4.579 4.660 0.024 0.000 0.284 381 W C 2.628 179.126 176.519 -0.036 0.000 1.225 381 W CA 1.308 58.638 57.345 -0.026 0.000 1.271 381 W CB -0.087 29.313 29.460 -0.100 0.000 1.114 381 W HN 0.325 nan 8.180 nan 0.000 0.559 382 E N -0.364 119.846 120.200 0.016 0.000 2.110 382 E HA -0.201 4.164 4.350 0.026 0.000 0.193 382 E C 1.672 178.297 176.600 0.043 0.000 0.988 382 E CA 1.884 58.264 56.400 -0.033 0.000 0.804 382 E CB -0.101 29.509 29.700 -0.150 0.000 0.745 382 E HN 0.106 nan 8.360 nan 0.000 0.458 383 T N 0.577 115.162 114.554 0.051 0.000 2.851 383 T HA -0.129 4.236 4.350 0.026 0.000 0.262 383 T C 1.194 175.920 174.700 0.044 0.000 1.043 383 T CA 0.805 62.926 62.100 0.035 0.000 1.140 383 T CB -0.443 68.443 68.868 0.030 0.000 0.872 383 T HN 0.415 nan 8.240 nan 0.000 0.446 384 W N 2.311 123.550 121.300 -0.101 0.000 2.318 384 W HA -0.212 4.461 4.660 0.022 0.000 0.313 384 W C 2.430 178.939 176.519 -0.017 0.000 1.221 384 W CA 1.570 58.845 57.345 -0.116 0.000 1.266 384 W CB -0.490 28.791 29.460 -0.298 0.000 1.150 384 W HN 0.291 nan 8.180 nan 0.000 0.496 385 A N 0.285 123.189 122.820 0.140 0.000 1.969 385 A HA -0.234 4.101 4.320 0.026 0.000 0.218 385 A C 1.596 179.181 177.584 0.001 0.000 1.169 385 A CA 2.161 54.249 52.037 0.085 0.000 0.635 385 A CB -1.118 17.980 19.000 0.163 0.000 0.810 385 A HN 0.316 nan 8.150 nan 0.000 0.445 386 D N -0.614 119.778 120.400 -0.015 0.000 2.104 386 D HA -0.161 4.494 4.640 0.026 0.000 0.194 386 D C 1.816 178.047 176.300 -0.116 0.000 0.994 386 D CA 1.437 55.408 54.000 -0.048 0.000 0.830 386 D CB -0.182 40.585 40.800 -0.054 0.000 0.959 386 D HN 0.330 nan 8.370 nan 0.000 0.452 387 L N 0.133 121.220 121.223 -0.226 0.000 2.079 387 L HA -0.089 4.266 4.340 0.026 0.000 0.210 387 L C 1.637 178.291 176.870 -0.360 0.000 1.081 387 L CA 1.329 55.974 54.840 -0.325 0.000 0.752 387 L CB -0.124 41.647 42.059 -0.480 0.000 0.896 387 L HN 0.150 nan 8.230 nan 0.000 0.433 388 V N -3.438 116.218 119.914 -0.430 0.000 3.121 388 V HA 0.207 4.342 4.120 0.026 0.000 0.344 388 V C 0.958 176.968 176.094 -0.140 0.000 1.390 388 V CA -0.683 61.420 62.300 -0.328 0.000 1.177 388 V CB -1.485 30.076 31.823 -0.437 0.000 1.163 388 V HN 0.395 nan 8.190 nan 0.000 0.484 389 H N 4.019 122.992 119.070 -0.162 0.000 3.173 389 H HA 0.069 4.635 4.556 0.016 0.000 0.311 389 H C -1.718 173.564 175.328 -0.077 0.000 0.972 389 H CA 0.244 56.235 56.048 -0.095 0.000 1.384 389 H CB 1.769 31.483 29.762 -0.080 0.000 1.349 389 H HN 0.363 nan 8.280 nan 0.000 0.582 390 P HA 0.090 nan 4.420 nan 0.000 0.263 390 P C 0.385 177.533 177.300 -0.254 0.000 1.448 390 P CA -0.157 62.547 63.100 -0.658 0.000 0.983 390 P CB 0.380 31.683 31.700 -0.663 0.000 1.481 391 D N 1.499 121.802 120.400 -0.161 0.000 2.158 391 D HA -0.148 4.508 4.640 0.026 0.000 0.197 391 D C 1.587 177.851 176.300 -0.060 0.000 0.995 391 D CA 1.611 55.556 54.000 -0.091 0.000 0.846 391 D CB -0.393 40.373 40.800 -0.056 0.000 0.941 391 D HN 0.231 nan 8.370 nan 0.000 0.456 392 A N 0.007 122.819 122.820 -0.014 0.000 2.379 392 A HA 0.088 4.423 4.320 0.026 0.000 0.236 392 A C 1.759 179.332 177.584 -0.018 0.000 1.272 392 A CA -0.053 52.004 52.037 0.032 0.000 0.886 392 A CB 0.146 19.321 19.000 0.293 0.000 0.962 392 A HN -0.045 nan 8.150 nan 0.000 0.504 393 Q N 1.147 120.921 119.800 -0.043 0.000 2.061 393 Q HA -0.191 4.165 4.340 0.026 0.000 0.204 393 Q C 1.065 177.037 176.000 -0.047 0.000 0.984 393 Q CA 2.388 58.172 55.803 -0.031 0.000 0.846 393 Q CB -0.217 28.494 28.738 -0.045 0.000 0.902 393 Q HN 0.599 nan 8.270 nan 0.000 0.421 394 D N -0.314 120.041 120.400 -0.076 0.000 2.149 394 D HA -0.149 4.507 4.640 0.026 0.000 0.198 394 D C 1.913 178.140 176.300 -0.121 0.000 0.990 394 D CA 1.169 55.121 54.000 -0.079 0.000 0.839 394 D CB -0.189 40.562 40.800 -0.081 0.000 0.948 394 D HN 0.367 nan 8.370 nan 0.000 0.460 395 I N 0.240 120.676 120.570 -0.222 0.000 2.226 395 I HA -0.241 3.945 4.170 0.026 0.000 0.245 395 I C 2.256 178.226 176.117 -0.245 0.000 1.100 395 I CA 0.488 61.577 61.300 -0.350 0.000 1.374 395 I CB -0.034 37.576 38.000 -0.649 0.000 1.057 395 I HN 0.003 nan 8.210 nan 0.000 0.413 396 L N 0.553 121.697 121.223 -0.131 0.000 2.141 396 L HA -0.198 4.157 4.340 0.026 0.000 0.209 396 L C 1.893 178.771 176.870 0.012 0.000 1.094 396 L CA 1.888 56.705 54.840 -0.037 0.000 0.763 396 L CB -0.798 41.280 42.059 0.032 0.000 0.908 396 L HN 0.186 nan 8.230 nan 0.000 0.437 397 D N -1.409 118.990 120.400 -0.002 0.000 2.117 397 D HA -0.132 4.524 4.640 0.026 0.000 0.198 397 D C 2.026 178.339 176.300 0.022 0.000 0.982 397 D CA 1.701 55.715 54.000 0.022 0.000 0.828 397 D CB -0.182 40.625 40.800 0.012 0.000 0.967 397 D HN 0.294 nan 8.370 nan 0.000 0.464 398 T N 1.604 116.154 114.554 -0.005 0.000 2.684 398 T HA -0.157 4.208 4.350 0.026 0.000 0.267 398 T C 1.935 176.646 174.700 0.019 0.000 1.036 398 T CA 0.612 62.717 62.100 0.008 0.000 1.148 398 T CB -0.382 68.486 68.868 0.000 0.000 0.863 398 T HN 0.027 nan 8.240 nan 0.000 0.436 399 L N 1.445 122.653 121.223 -0.026 0.000 2.012 399 L HA -0.104 4.251 4.340 0.026 0.000 0.210 399 L C 2.259 179.181 176.870 0.088 0.000 1.073 399 L CA 1.863 56.699 54.840 -0.007 0.000 0.748 399 L CB -0.702 41.322 42.059 -0.058 0.000 0.891 399 L HN 0.270 nan 8.230 nan 0.000 0.431 400 E N -0.761 119.499 120.200 0.100 0.000 2.106 400 E HA -0.203 4.162 4.350 0.026 0.000 0.192 400 E C 1.811 178.471 176.600 0.100 0.000 0.984 400 E CA 1.139 57.592 56.400 0.089 0.000 0.806 400 E CB -0.130 29.615 29.700 0.076 0.000 0.750 400 E HN 0.528 nan 8.360 nan 0.000 0.458 401 D N 0.642 121.102 120.400 0.100 0.000 2.092 401 D HA -0.155 4.500 4.640 0.026 0.000 0.193 401 D C 1.624 178.037 176.300 0.190 0.000 0.994 401 D CA 0.966 55.038 54.000 0.121 0.000 0.828 401 D CB -0.353 40.501 40.800 0.090 0.000 0.963 401 D HN 0.087 nan 8.370 nan 0.000 0.450 402 N N 0.395 119.222 118.700 0.212 0.000 2.166 402 N HA -0.125 4.630 4.740 0.026 0.000 0.186 402 N C 1.749 177.533 175.510 0.457 0.000 1.019 402 N CA 0.425 53.686 53.050 0.351 0.000 0.856 402 N CB -0.204 38.559 38.487 0.460 0.000 0.993 402 N HN 0.164 nan 8.380 nan 0.000 0.426 403 R N 1.538 122.231 120.500 0.321 0.000 2.073 403 R HA -0.084 4.271 4.340 0.026 0.000 0.234 403 R C 1.828 178.266 176.300 0.230 0.000 1.134 403 R CA 1.183 57.443 56.100 0.266 0.000 0.952 403 R CB -0.254 30.121 30.300 0.125 0.000 0.850 403 R HN 0.369 nan 8.270 nan 0.000 0.433 404 E N -0.729 119.580 120.200 0.182 0.000 2.058 404 E HA -0.242 4.123 4.350 0.026 0.000 0.194 404 E C 1.789 178.487 176.600 0.164 0.000 0.997 404 E CA 1.598 58.079 56.400 0.136 0.000 0.801 404 E CB -0.382 29.381 29.700 0.106 0.000 0.746 404 E HN 0.436 nan 8.360 nan 0.000 0.450 405 W N 0.198 121.518 121.300 0.032 0.000 2.333 405 W HA -0.279 4.393 4.660 0.021 0.000 0.316 405 W C 1.976 178.454 176.519 -0.068 0.000 1.215 405 W CA 2.046 59.366 57.345 -0.041 0.000 1.278 405 W CB -0.596 28.807 29.460 -0.095 0.000 1.154 405 W HN 0.174 nan 8.180 nan 0.000 0.486 406 Y N 0.344 120.865 120.300 0.368 0.000 2.274 406 Y HA -0.297 4.267 4.550 0.024 0.000 0.290 406 Y C 2.610 178.483 175.900 -0.045 0.000 1.145 406 Y CA 2.162 60.347 58.100 0.142 0.000 1.203 406 Y CB -1.077 37.508 38.460 0.208 0.000 0.984 406 Y HN 0.095 nan 8.280 nan 0.000 0.533 407 Q N 0.272 120.150 119.800 0.131 0.000 2.119 407 Q HA -0.148 4.208 4.340 0.026 0.000 0.201 407 Q C 2.275 178.240 176.000 -0.058 0.000 0.972 407 Q CA 2.148 57.974 55.803 0.037 0.000 0.847 407 Q CB -0.395 28.368 28.738 0.042 0.000 0.903 407 Q HN 0.382 nan 8.270 nan 0.000 0.433 408 S N -1.222 114.399 115.700 -0.132 0.000 2.478 408 S HA 0.038 4.523 4.470 0.026 0.000 0.222 408 S C 0.700 175.117 174.600 -0.305 0.000 1.008 408 S CA 0.206 58.293 58.200 -0.188 0.000 0.928 408 S CB -0.890 62.209 63.200 -0.170 0.000 0.781 408 S HN 0.432 nan 8.310 nan 0.000 0.518 409 T N 2.774 117.021 114.554 -0.512 0.000 2.932 409 T HA 0.333 4.698 4.350 0.026 0.000 0.312 409 T C 0.374 174.889 174.700 -0.308 0.000 1.071 409 T CA -0.737 61.015 62.100 -0.581 0.000 1.128 409 T CB -0.020 68.311 68.868 -0.895 0.000 0.984 409 T HN 0.146 nan 8.240 nan 0.000 0.549 410 I N 3.186 123.608 120.570 -0.247 0.000 2.662 410 I HA 0.120 4.305 4.170 0.026 0.000 0.285 410 I C -1.713 174.328 176.117 -0.127 0.000 1.161 410 I CA -2.634 58.578 61.300 -0.147 0.000 1.415 410 I CB -1.037 36.896 38.000 -0.111 0.000 1.385 410 I HN 0.508 nan 8.210 nan 0.000 0.552 411 P HA -0.028 nan 4.420 nan 0.000 0.263 411 P C -0.120 177.171 177.300 -0.015 0.000 1.175 411 P CA -0.014 63.068 63.100 -0.030 0.000 0.761 411 P CB 0.355 32.052 31.700 -0.005 0.000 0.794 412 Q N 0.000 119.808 119.800 0.014 0.000 2.315 412 Q HA 0.000 4.355 4.340 0.026 0.000 0.214 412 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 412 Q CB 0.000 28.777 28.738 0.064 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481